#------------------------------------------------------------------------------
#$Date: 2022-05-17 03:38:03 +0300 (Tue, 17 May 2022) $
#$Revision: 275472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/87/7158701.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_7158701
loop_
_publ_author_name
'Zhou, Shuai'
'Xu, Xiaojuan'
'Zhu, Xu'
'Zheng, Yu'
'Chen, Sufang'
'Xue, Mingqiang'
_publ_section_title
;
 A facile approach to C-functionalized β-ketoimine compounds via terminal
 alkylation of a tetralithiated intermediate
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB00640E
_journal_year                    2022
_chemical_formula_moiety         '0.5(C48 H68 Li4 N4 O8)'
_chemical_formula_sum            'C24 H34 Li2 N2 O4'
_chemical_formula_weight         428.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-01-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-05 deposited with the CCDC.	2022-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                99.394(3)
_cell_angle_beta                 94.887(3)
_cell_angle_gamma                93.080(3)
_cell_formula_units_Z            4
_cell_length_a                   10.4007(11)
_cell_length_b                   13.6605(15)
_cell_length_c                   17.5771(19)
_cell_measurement_reflns_used    4541
_cell_measurement_temperature    128.01
_cell_measurement_theta_max      22.70
_cell_measurement_theta_min      2.20
_cell_volume                     2449.1(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      128.01
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3262
_diffrn_reflns_av_unetI/netI     0.1719
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44384
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.756
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         8661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1825
_refine_ls_R_factor_gt           0.0969
_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)+(0.1664P)²+0.0439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2569
_refine_ls_wR_factor_ref         0.3327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4240
_reflns_number_total             8661
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob00640e2.cif
_cod_data_source_block           mo_b200801b_0m
_cod_database_code               7158701
_publcif_datablock.id            {70fcef60-a7d2-4c1e-9d0b-b301dfad0704}
_shelx_shelxl_version_number     2018/3
_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_max   0.985
_shelx_estimated_absorpt_t_min   0.977
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C39(H39a,H39b), C43(H43a,H43b), C37(H37a,H37b), C40(H40a,H40b), C38(H38a,
 H38b), C12(H12a,H12b), C36(H36a,H36b), C15(H15a,H15b), C42(H42a,H42b),
 C16(H16a,H16b), C13(H13a,H13b), C14(H14a,H14b), C41(H41a,H41b), C19(H19a,H19b),
  C17(H17a,H17b), C18(H18a,H18b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C9(H9), C4(H4), C46(H46), C28(H28), C26(H26), C33(H33),
 C6(H6), C25(H25), C30(H30), C22(H22)
2.c Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C11(H11a,H11b,H11c), C48(H48a,H48b,H48c), C35(H35a,H35b,
 H35c), C31(H31a,H31b,H31c), C44(H44a,H44b,H44c), C20(H20a,H20b,H20c), C24(H24a,
 H24b,H24c)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;
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
O7 O 0.3777(3) 1.0890(2) 0.77123(17) 0.0388(8) Uani 1 1 d . . . . .
O1 O 0.3243(3) 0.5918(2) 0.80551(17) 0.0383(8) Uani 1 1 d . . . . .
O5 O 0.2317(3) 0.4462(2) 0.67799(17) 0.0381(8) Uani 1 1 d . . . . .
O2 O 0.0215(3) 0.5687(3) 0.76427(18) 0.0479(9) Uani 1 1 d . . . . .
O3 O 0.1864(3) -0.0492(2) 0.6879(2) 0.0458(9) Uani 1 1 d . . . . .
O8 O 0.3862(3) 1.0393(2) 0.58844(18) 0.0470(9) Uani 1 1 d . . . . .
O6 O 0.5395(3) 0.4704(3) 0.7352(2) 0.0519(10) Uani 1 1 d . . . . .
N1 N 0.1910(3) 0.4479(3) 0.8757(2) 0.0338(9) Uani 1 1 d . . . . .
N4 N 0.5265(3) 0.9258(3) 0.7208(2) 0.0335(9) Uani 1 1 d . . . . .
N3 N 0.3766(4) 0.5892(3) 0.6118(2) 0.0363(9) Uani 1 1 d . . . . .
N2 N 0.0447(3) 0.1140(3) 0.7535(2) 0.0387(10) Uani 1 1 d . . . . .
O4 O 0.2104(4) -0.0055(3) 0.8737(2) 0.0815(14) Uani 1 1 d . . . . .
C29 C 0.5528(4) 0.8358(3) 0.6738(3) 0.0341(11) Uani 1 1 d . . . . .
C3 C 0.1034(4) 0.3640(3) 0.8755(2) 0.0328(11) Uani 1 1 d . . . . .
C2 C 0.0039(4) 0.3635(3) 0.9232(3) 0.0365(11) Uani 1 1 d . . . . .
H2 H -0.003959 0.419237 0.962152 0.044 Uiso 1 1 calc R . . . .
C10 C 0.3813(4) 0.6170(3) 0.8739(3) 0.0360(11) Uani 1 1 d . . . . .
C27 C 0.4708(4) 0.6692(3) 0.6137(2) 0.0336(11) Uani 1 1 d . . . . .
C5 C 0.0234(4) 0.1996(3) 0.8082(3) 0.0350(11) Uani 1 1 d . . . . .
C8 C 0.2666(4) 0.4895(3) 0.9381(3) 0.0350(11) Uani 1 1 d . . . . .
C34 C 0.1708(4) 0.4304(3) 0.6089(3) 0.0391(12) Uani 1 1 d . . . . .
C1 C -0.0837(4) 0.2818(4) 0.9139(3) 0.0391(12) Uani 1 1 d . . . . .
H1 H -0.151352 0.281651 0.946973 0.047 Uiso 1 1 calc R . . . .
C9 C 0.3522(4) 0.5735(3) 0.9374(3) 0.0360(11) Uani 1 1 d . . . . .
H9 H 0.395071 0.603926 0.986073 0.043 Uiso 1 1 calc R . . . .
C45 C 0.6057(4) 0.9658(3) 0.7813(3) 0.0360(11) Uani 1 1 d . . . . .
C4 C 0.1118(4) 0.2810(3) 0.8176(2) 0.0323(11) Uani 1 1 d . . . . .
H4 H 0.179226 0.280834 0.784356 0.039 Uiso 1 1 calc R . . . .
C47 C 0.4723(4) 1.1095(3) 0.8246(3) 0.0362(11) Uani 1 1 d . . . . .
C46 C 0.5818(4) 1.0560(3) 0.8292(3) 0.0398(12) Uani 1 1 d . . . . .
H46 H 0.648065 1.082780 0.868878 0.048 Uiso 1 1 calc R . . . .
C28 C 0.4568(4) 0.7585(3) 0.6624(2) 0.0326(11) Uani 1 1 d . . . . .
H28 H 0.380522 0.766669 0.688274 0.039 Uiso 1 1 calc R . . . .
C26 C 0.5828(4) 0.6563(4) 0.5772(3) 0.0415(12) Uani 1 1 d . . . . .
H26 H 0.594504 0.595051 0.544995 0.050 Uiso 1 1 calc R . . . .
C33 C 0.1985(4) 0.4798(4) 0.5504(3) 0.0401(12) Uani 1 1 d . . . . .
H33 H 0.147049 0.458891 0.502544 0.048 Uiso 1 1 calc R . . . .
C6 C -0.0743(4) 0.2011(3) 0.8577(3) 0.0379(12) Uani 1 1 d . . . . .
H6 H -0.135195 0.145529 0.852363 0.045 Uiso 1 1 calc R . . . .
C32 C 0.2938(4) 0.5583(3) 0.5512(3) 0.0369(12) Uani 1 1 d . . . . .
C21 C -0.0360(4) 0.0818(3) 0.6925(3) 0.0410(12) Uani 1 1 d . . . . .
C25 C 0.6784(5) 0.7342(4) 0.5883(3) 0.0432(12) Uani 1 1 d . . . . .
H25 H 0.754930 0.725829 0.562733 0.052 Uiso 1 1 calc R . . . .
C7 C 0.2704(4) 0.4481(4) 1.0130(3) 0.0462(13) Uani 1 1 d . . . . .
H7A H 0.211891 0.483218 1.047150 0.069 Uiso 1 1 calc GR . . . .
H7B H 0.358704 0.457218 1.038497 0.069 Uiso 1 1 calc GR . . . .
H7C H 0.242944 0.377056 1.001734 0.069 Uiso 1 1 calc GR . . . .
C11 C 0.4912(4) 0.6956(3) 0.8828(3) 0.0431(12) Uani 1 1 d . . . . .
H11A H 0.562637 0.668797 0.854823 0.065 Uiso 1 1 calc GR . . . .
H11B H 0.521002 0.715892 0.937825 0.065 Uiso 1 1 calc GR . . . .
H11C H 0.461558 0.753372 0.861501 0.065 Uiso 1 1 calc GR . . . .
C30 C 0.6642(4) 0.8223(4) 0.6350(3) 0.0414(12) Uani 1 1 d . . . . .
H30 H 0.730186 0.874558 0.641296 0.050 Uiso 1 1 calc R . . . .
C48 C 0.4563(5) 1.1949(4) 0.8888(3) 0.0478(13) Uani 1 1 d . . . . .
H48A H 0.424943 1.251348 0.866376 0.072 Uiso 1 1 calc GR . . . .
H48B H 0.539870 1.214853 0.919062 0.072 Uiso 1 1 calc GR . . . .
H48C H 0.393795 1.173968 0.922680 0.072 Uiso 1 1 calc GR . . . .
C39 C 0.5220(5) 0.3964(4) 0.7844(3) 0.0493(14) Uani 1 1 d . . . . .
H39A H 0.448982 0.347883 0.762140 0.059 Uiso 1 1 calc R . . . .
H39B H 0.503597 0.428427 0.836722 0.059 Uiso 1 1 calc R . . . .
C23 C 0.0884(5) -0.0618(4) 0.6368(3) 0.0485(13) Uani 1 1 d . . . . .
C22 C -0.0163(5) -0.0035(4) 0.6373(3) 0.0488(14) Uani 1 1 d . . . . .
H22 H -0.082588 -0.022378 0.596017 0.059 Uiso 1 1 calc R . . . .
C35 C 0.0590(5) 0.3530(4) 0.5975(3) 0.0536(15) Uani 1 1 d . . . . .
H35A H 0.091592 0.287928 0.601717 0.080 Uiso 1 1 calc GR . . . .
H35B H 0.013021 0.350357 0.546118 0.080 Uiso 1 1 calc GR . . . .
H35C H -0.000242 0.370434 0.637298 0.080 Uiso 1 1 calc GR . . . .
C31 C 0.2969(5) 0.6069(4) 0.4800(3) 0.0520(14) Uani 1 1 d . . . . .
H31A H 0.280757 0.677360 0.493484 0.078 Uiso 1 1 calc GR . . . .
H31B H 0.229939 0.573875 0.440073 0.078 Uiso 1 1 calc GR . . . .
H31C H 0.381943 0.600970 0.460275 0.078 Uiso 1 1 calc GR . . . .
C44 C 0.7265(5) 0.9180(4) 0.8072(3) 0.0541(15) Uani 1 1 d . . . . .
H44A H 0.717134 0.846420 0.787090 0.081 Uiso 1 1 calc GR . . . .
H44B H 0.738649 0.928685 0.863878 0.081 Uiso 1 1 calc GR . . . .
H44C H 0.801635 0.947877 0.787213 0.081 Uiso 1 1 calc GR . . . .
C20 C -0.1552(5) 0.1366(4) 0.6740(3) 0.0577(16) Uani 1 1 d . . . . .
H20A H -0.227564 0.112094 0.699616 0.086 Uiso 1 1 calc GR . . . .
H20B H -0.178019 0.125006 0.617856 0.086 Uiso 1 1 calc GR . . . .
H20C H -0.136896 0.208016 0.692612 0.086 Uiso 1 1 calc GR . . . .
C43 C 0.2984(5) 1.1146(4) 0.5752(3) 0.0554(15) Uani 1 1 d . . . . .
H43A H 0.223246 1.110528 0.605809 0.066 Uiso 1 1 calc R . . . .
H43B H 0.266576 1.106488 0.519647 0.066 Uiso 1 1 calc R . . . .
C37 C 0.7355(5) 0.3993(4) 0.7430(3) 0.0593(15) Uani 1 1 d . . . . .
H37A H 0.824096 0.412043 0.769607 0.071 Uiso 1 1 calc R . . . .
H37B H 0.739911 0.360968 0.690493 0.071 Uiso 1 1 calc R . . . .
C40 C 0.5179(5) 1.0836(4) 0.5928(4) 0.0625(16) Uani 1 1 d . . . . .
H40A H 0.566958 1.045161 0.553712 0.075 Uiso 1 1 calc R . . . .
H40B H 0.563016 1.084043 0.644821 0.075 Uiso 1 1 calc R . . . .
C38 C 0.6486(5) 0.3446(4) 0.7888(3) 0.0587(15) Uani 1 1 d . . . . .
H38A H 0.685978 0.350138 0.843170 0.070 Uiso 1 1 calc R . . . .
H38B H 0.634559 0.273338 0.765535 0.070 Uiso 1 1 calc R . . . .
C12 C -0.0053(5) 0.6283(4) 0.8363(3) 0.0656(17) Uani 1 1 d . . . . .
H12A H 0.076094 0.651332 0.869283 0.079 Uiso 1 1 calc R . . . .
H12B H -0.060811 0.589085 0.865124 0.079 Uiso 1 1 calc R . . . .
C36 C 0.6733(5) 0.4942(4) 0.7391(4) 0.0610(16) Uani 1 1 d . . . . .
H36A H 0.702159 0.544196 0.785630 0.073 Uiso 1 1 calc R . . . .
H36B H 0.695474 0.521361 0.692568 0.073 Uiso 1 1 calc R . . . .
C24 C 0.0951(6) -0.1465(4) 0.5691(3) 0.0685(18) Uani 1 1 d . . . . .
H24A H 0.167806 -0.131738 0.539872 0.103 Uiso 1 1 calc GR . . . .
H24B H 0.014350 -0.153556 0.535078 0.103 Uiso 1 1 calc GR . . . .
H24C H 0.107581 -0.208659 0.589033 0.103 Uiso 1 1 calc GR . . . .
C15 C 0.0124(6) 0.6303(5) 0.7047(3) 0.0684(17) Uani 1 1 d . . . . .
H15A H -0.056779 0.601916 0.663605 0.082 Uiso 1 1 calc R . . . .
H15B H 0.095195 0.633573 0.681024 0.082 Uiso 1 1 calc R . . . .
C42 C 0.3755(6) 1.2115(4) 0.6006(3) 0.0638(16) Uani 1 1 d . . . . .
H42A H 0.376903 1.233803 0.657168 0.077 Uiso 1 1 calc R . . . .
H42B H 0.341505 1.263820 0.573127 0.077 Uiso 1 1 calc R . . . .
C16 C 0.1153(7) -0.0057(6) 0.9220(4) 0.092(2) Uani 1 1 d . . . . .
H16A H 0.030120 -0.023869 0.891901 0.111 Uiso 1 1 calc R . . . .
H16B H 0.112760 0.060962 0.953740 0.111 Uiso 1 1 calc R . . . .
C13 C -0.0740(6) 0.7156(5) 0.8147(4) 0.0750(19) Uani 1 1 d . . . . .
H13A H -0.168639 0.699759 0.805415 0.090 Uiso 1 1 calc R . . . .
H13B H -0.056124 0.774890 0.855645 0.090 Uiso 1 1 calc R . . . .
C14 C -0.0176(7) 0.7318(5) 0.7415(4) 0.079(2) Uani 1 1 d . . . . .
H14A H -0.080703 0.760388 0.707338 0.095 Uiso 1 1 calc R . . . .
H14B H 0.061785 0.777022 0.753146 0.095 Uiso 1 1 calc R . . . .
C41 C 0.5081(6) 1.1854(5) 0.5779(4) 0.081(2) Uani 1 1 d . . . . .
H41A H 0.515212 1.188525 0.522513 0.097 Uiso 1 1 calc R . . . .
H41B H 0.576633 1.231045 0.609718 0.097 Uiso 1 1 calc R . . . .
C19 C 0.2954(7) -0.0827(5) 0.8830(5) 0.092(2) Uani 1 1 d . . . . .
H19A H 0.287363 -0.133274 0.835289 0.111 Uiso 1 1 calc R . . . .
H19B H 0.386190 -0.054523 0.892555 0.111 Uiso 1 1 calc R . . . .
C17 C 0.1456(7) -0.0797(6) 0.9719(4) 0.090(2) Uani 1 1 d . . . . .
H17A H 0.073185 -0.130978 0.967344 0.107 Uiso 1 1 calc R . . . .
H17B H 0.162895 -0.047475 1.026775 0.107 Uiso 1 1 calc R . . . .
C18 C 0.2630(8) -0.1243(7) 0.9431(5) 0.128(4) Uani 1 1 d . . . . .
H18A H 0.335044 -0.112568 0.984802 0.153 Uiso 1 1 calc R . . . .
H18B H 0.245652 -0.197011 0.926697 0.153 Uiso 1 1 calc R . . . .
Li4 Li 0.3675(7) 0.9856(6) 0.6845(4) 0.0379(18) Uani 1 1 d . . . . .
Li3 Li 0.3814(7) 0.5334(6) 0.7081(4) 0.0395(19) Uani 1 1 d . . . . .
Li1 Li 0.1785(8) 0.4975(6) 0.7762(5) 0.0408(19) Uani 1 1 d . . . . .
Li2 Li 0.2038(7) 0.0495(6) 0.7778(5) 0.042(2) 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 0.0033 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
C47 O7 Li4 126.0(4) . . ?
C47 O7 Li2 130.0(4) . 1_565 ?
Li2 O7 Li4 85.2(4) 1_565 . ?
C10 O1 Li3 133.3(4) . . ?
C10 O1 Li1 125.7(4) . . ?
Li1 O1 Li3 84.3(4) . . ?
C34 O5 Li3 124.3(4) . . ?
C34 O5 Li1 131.9(4) . . ?
Li3 O5 Li1 85.8(4) . . ?
C12 O2 Li1 112.1(4) . . ?
C15 O2 C12 108.1(4) . . ?
C15 O2 Li1 117.7(4) . . ?
C23 O3 Li4 133.3(4) . 1_545 ?
C23 O3 Li2 124.3(4) . . ?
Li2 O3 Li4 83.9(4) . 1_545 ?
C43 O8 C40 107.9(4) . . ?
C43 O8 Li4 114.5(4) . . ?
C40 O8 Li4 107.7(4) . . ?
C39 O6 Li3 113.9(4) . . ?
C36 O6 C39 106.6(4) . . ?
C36 O6 Li3 136.6(4) . . ?
C3 N1 Li1 112.8(3) . . ?
C8 N1 C3 122.3(4) . . ?
C8 N1 Li1 124.8(4) . . ?
C29 N4 Li4 114.5(3) . . ?
C45 N4 C29 121.0(4) . . ?
C45 N4 Li4 124.4(4) . . ?
C27 N3 Li3 113.8(4) . . ?
C32 N3 C27 122.0(4) . . ?
C32 N3 Li3 124.2(4) . . ?
C5 N2 Li2 114.7(4) . . ?
C21 N2 C5 122.1(4) . . ?
C21 N2 Li2 123.2(4) . . ?
C16 O4 C19 110.9(5) . . ?
C16 O4 Li2 126.3(4) . . ?
C19 O4 Li2 118.8(4) . . ?
C28 C29 N4 116.8(4) . . ?
C28 C29 C30 118.6(4) . . ?
C30 C29 N4 124.5(4) . . ?
C2 C3 N1 124.1(4) . . ?
C2 C3 C4 118.8(4) . . ?
C4 C3 N1 116.8(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 119.9(4) . . ?
C1 C2 H2 120.0 . . ?
O1 C10 C9 124.6(4) . . ?
O1 C10 C11 115.6(4) . . ?
C9 C10 C11 119.7(4) . . ?
C28 C27 N3 118.1(4) . . ?
C26 C27 N3 121.6(4) . . ?
C26 C27 C28 119.7(4) . . ?
C4 C5 N2 118.2(4) . . ?
C4 C5 C6 118.5(4) . . ?
C6 C5 N2 123.0(4) . . ?
N1 C8 C9 121.5(4) . . ?
N1 C8 C7 122.1(4) . . ?
C9 C8 C7 116.4(4) . . ?
O5 C34 C33 125.2(4) . . ?
O5 C34 C35 114.5(5) . . ?
C33 C34 C35 120.3(4) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 C2 120.8(4) . . ?
C6 C1 H1 119.6 . . ?
C10 C9 C8 127.9(4) . . ?
C10 C9 H9 116.1 . . ?
C8 C9 H9 116.1 . . ?
N4 C45 C46 122.1(4) . . ?
N4 C45 C44 122.9(4) . . ?
C46 C45 C44 114.9(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.5 . . ?
O7 C47 C46 125.0(4) . . ?
O7 C47 C48 116.0(4) . . ?
C46 C47 C48 118.9(4) . . ?
C45 C46 H46 116.4 . . ?
C47 C46 C45 127.2(4) . . ?
C47 C46 H46 116.4 . . ?
C29 C28 C27 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C27 C26 H26 120.4 . . ?
C27 C26 C25 119.1(4) . . ?
C25 C26 H26 120.4 . . ?
C34 C33 H33 115.7 . . ?
C34 C33 C32 128.6(4) . . ?
C32 C33 H33 115.7 . . ?
C5 C6 H6 119.6 . . ?
C1 C6 C5 120.8(4) . . ?
C1 C6 H6 119.6 . . ?
N3 C32 C33 121.6(4) . . ?
N3 C32 C31 120.2(4) . . ?
C33 C32 C31 118.1(4) . . ?
N2 C21 C22 122.9(4) . . ?
N2 C21 C20 121.5(4) . . ?
C22 C21 C20 115.6(4) . . ?
C26 C25 H25 119.3 . . ?
C30 C25 C26 121.4(4) . . ?
C30 C25 H25 119.3 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C30 H30 119.9 . . ?
C25 C30 C29 120.2(4) . . ?
C25 C30 H30 119.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O6 C39 H39A 110.5 . . ?
O6 C39 H39B 110.5 . . ?
O6 C39 C38 106.4(4) . . ?
H39A C39 H39B 108.6 . . ?
C38 C39 H39A 110.5 . . ?
C38 C39 H39B 110.5 . . ?
O3 C23 C22 125.6(4) . . ?
O3 C23 C24 115.1(4) . . ?
C22 C23 C24 119.3(5) . . ?
C21 C22 H22 116.3 . . ?
C23 C22 C21 127.4(5) . . ?
C23 C22 H22 116.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C43 H43A 110.7 . . ?
O8 C43 H43B 110.7 . . ?
O8 C43 C42 105.3(4) . . ?
H43A C43 H43B 108.8 . . ?
C42 C43 H43A 110.7 . . ?
C42 C43 H43B 110.7 . . ?
H37A C37 H37B 109.0 . . ?
C38 C37 H37A 111.0 . . ?
C38 C37 H37B 111.0 . . ?
C36 C37 H37A 111.0 . . ?
C36 C37 H37B 111.0 . . ?
C36 C37 C38 104.0(4) . . ?
O8 C40 H40A 110.3 . . ?
O8 C40 H40B 110.3 . . ?
O8 C40 C41 107.0(4) . . ?
O8 C40 Li4 42.3(3) . . ?
H40A C40 H40B 108.6 . . ?
C41 C40 H40A 110.3 . . ?
C41 C40 H40B 110.3 . . ?
C41 C40 Li4 127.2(5) . . ?
Li4 C40 H40A 120.2 . . ?
Li4 C40 H40B 68.3 . . ?
C39 C38 H38A 110.9 . . ?
C39 C38 H38B 110.9 . . ?
C37 C38 C39 104.1(4) . . ?
C37 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
H38A C38 H38B 109.0 . . ?
O2 C12 H12A 110.5 . . ?
O2 C12 H12B 110.5 . . ?
O2 C12 C13 106.2(4) . . ?
H12A C12 H12B 108.7 . . ?
C13 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
O6 C36 C37 105.8(4) . . ?
O6 C36 H36A 110.6 . . ?
O6 C36 H36B 110.6 . . ?
C37 C36 H36A 110.6 . . ?
C37 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C15 H15A 110.1 . . ?
O2 C15 H15B 110.1 . . ?
O2 C15 C14 108.0(5) . . ?
H15A C15 H15B 108.4 . . ?
C14 C15 H15A 110.1 . . ?
C14 C15 H15B 110.1 . . ?
C43 C42 H42A 111.4 . . ?
C43 C42 H42B 111.4 . . ?
C43 C42 C41 101.8(5) . . ?
H42A C42 H42B 109.3 . . ?
C41 C42 H42A 111.4 . . ?
C41 C42 H42B 111.4 . . ?
O4 C16 H16A 110.4 . . ?
O4 C16 H16B 110.4 . . ?
O4 C16 C17 106.7(5) . . ?
H16A C16 H16B 108.6 . . ?
C17 C16 H16A 110.4 . . ?
C17 C16 H16B 110.4 . . ?
C12 C13 H13A 111.2 . . ?
C12 C13 H13B 111.2 . . ?
H13A C13 H13B 109.1 . . ?
C14 C13 C12 103.1(5) . . ?
C14 C13 H13A 111.2 . . ?
C14 C13 H13B 111.2 . . ?
C15 C14 C13 104.1(5) . . ?
C15 C14 H14A 110.9 . . ?
C15 C14 H14B 110.9 . . ?
C13 C14 H14A 110.9 . . ?
C13 C14 H14B 110.9 . . ?
H14A C14 H14B 109.0 . . ?
C40 C41 C42 103.9(5) . . ?
C40 C41 H41A 111.0 . . ?
C40 C41 H41B 111.0 . . ?
C42 C41 H41A 111.0 . . ?
C42 C41 H41B 111.0 . . ?
H41A C41 H41B 109.0 . . ?
O4 C19 H19A 110.0 . . ?
O4 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
C18 C19 O4 108.4(5) . . ?
C18 C19 H19A 110.0 . . ?
C18 C19 H19B 110.0 . . ?
C16 C17 H17A 110.8 . . ?
C16 C17 H17B 110.8 . . ?
C16 C17 C18 104.9(6) . . ?
H17A C17 H17B 108.9 . . ?
C18 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
C19 C18 C17 108.8(6) . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
O7 Li4 O3 94.5(4) . 1_565 ?
O7 Li4 O8 111.1(4) . . ?
O7 Li4 N4 94.5(3) . . ?
O7 Li4 C40 97.4(3) . . ?
O7 Li4 Li2 47.2(3) . 1_565 ?
O3 Li4 O8 107.6(4) 1_565 . ?
O3 Li4 N4 132.3(4) 1_565 . ?
O3 Li4 C40 136.8(4) 1_565 . ?
O3 Li4 Li2 47.4(3) 1_565 1_565 ?
O8 Li4 N4 112.4(4) . . ?
O8 Li4 C40 29.94(18) . . ?
O8 Li4 Li2 121.6(4) . 1_565 ?
N4 Li4 C40 87.9(3) . . ?
N4 Li4 Li2 121.4(4) . 1_565 ?
Li2 Li4 C40 131.1(4) 1_565 . ?
O1 Li3 O6 105.2(4) . . ?
O1 Li3 N3 127.6(4) . . ?
O1 Li3 Li1 47.7(3) . . ?
O5 Li3 O1 94.8(4) . . ?
O5 Li3 O6 115.7(4) . . ?
O5 Li3 N3 95.6(3) . . ?
O5 Li3 Li1 47.2(3) . . ?
O6 Li3 N3 115.7(4) . . ?
O6 Li3 Li1 118.6(4) . . ?
N3 Li3 Li1 123.5(4) . . ?
O1 Li1 O2 109.2(4) . . ?
O1 Li1 N1 94.1(4) . . ?
O1 Li1 Li3 48.0(3) . . ?
O5 Li1 O1 95.0(4) . . ?
O5 Li1 O2 110.4(4) . . ?
O5 Li1 N1 132.0(4) . . ?
O5 Li1 Li3 47.1(3) . . ?
O2 Li1 N1 110.6(4) . . ?
O2 Li1 Li3 122.5(4) . . ?
N1 Li1 Li3 121.4(4) . . ?
O7 Li2 O3 96.2(4) 1_545 . ?
O7 Li2 N2 130.6(4) 1_545 . ?
O7 Li2 O4 103.1(4) 1_545 . ?
O7 Li2 Li4 47.6(3) 1_545 1_545 ?
O3 Li2 N2 96.5(4) . . ?
O3 Li2 O4 113.2(4) . . ?
O3 Li2 Li4 48.7(3) . 1_545 ?
N2 Li2 Li4 127.3(4) . 1_545 ?
O4 Li2 N2 115.0(4) . . ?
O4 Li2 Li4 115.2(4) . 1_545 ?
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
O7 C47 1.285(5) . ?
O7 Li4 1.893(8) . ?
O7 Li2 1.878(8) 1_565 ?
O1 C10 1.280(5) . ?
O1 Li3 1.923(8) . ?
O1 Li1 1.914(8) . ?
O5 C34 1.300(5) . ?
O5 Li3 1.891(8) . ?
O5 Li1 1.893(8) . ?
O2 C12 1.447(6) . ?
O2 C15 1.446(6) . ?
O2 Li1 1.959(8) . ?
O3 C23 1.284(6) . ?
O3 Li4 1.927(8) 1_545 ?
O3 Li2 1.890(9) . ?
O8 C43 1.446(6) . ?
O8 C40 1.458(6) . ?
O8 Li4 1.968(9) . ?
O6 C39 1.448(6) . ?
O6 C36 1.406(6) . ?
O6 Li3 1.955(8) . ?
N1 C3 1.424(6) . ?
N1 C8 1.321(5) . ?
N1 Li1 1.973(9) . ?
N4 C29 1.419(5) . ?
N4 C45 1.311(5) . ?
N4 Li4 1.986(8) . ?
N3 C27 1.422(6) . ?
N3 C32 1.308(5) . ?
N3 Li3 1.966(9) . ?
N2 C5 1.428(5) . ?
N2 C21 1.304(6) . ?
N2 Li2 1.964(8) . ?
O4 C16 1.357(7) . ?
O4 C19 1.432(6) . ?
O4 Li2 1.952(9) . ?
C29 C28 1.392(6) . ?
C29 C30 1.398(6) . ?
C3 C2 1.386(6) . ?
C3 C4 1.407(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.381(6) . ?
C10 C9 1.393(6) . ?
C10 C11 1.507(6) . ?
C27 C28 1.393(6) . ?
C27 C26 1.383(6) . ?
C5 C4 1.384(6) . ?
C5 C6 1.391(6) . ?
C8 C9 1.417(6) . ?
C8 C7 1.513(6) . ?
C34 C33 1.362(7) . ?
C34 C35 1.506(6) . ?
C1 H1 0.9500 . ?
C1 C6 1.369(6) . ?
C9 H9 0.9500 . ?
C45 C46 1.422(6) . ?
C45 C44 1.516(6) . ?
C4 H4 0.9500 . ?
C47 C46 1.389(6) . ?
C47 C48 1.513(6) . ?
C46 H46 0.9500 . ?
C28 H28 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.395(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.418(7) . ?
C6 H6 0.9500 . ?
C32 C31 1.512(7) . ?
C21 C22 1.425(6) . ?
C21 C20 1.521(6) . ?
C25 H25 0.9500 . ?
C25 C30 1.364(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C30 H30 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.531(6) . ?
C23 C22 1.383(7) . ?
C23 C24 1.528(7) . ?
C22 H22 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.492(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.508(8) . ?
C37 C36 1.489(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.464(8) . ?
C40 Li4 2.782(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.507(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.493(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.513(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.472(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.502(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.338(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.485(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Li4 Li2 2.552(11) 1_565 ?
Li3 Li1 2.575(12) . ?
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
O7 C47 C46 C45 -5.7(8) . . . . ?
O1 C10 C9 C8 6.7(7) . . . . ?
O5 C34 C33 C32 -1.6(8) . . . . ?
O2 C12 C13 C14 -31.1(6) . . . . ?
O2 C15 C14 C13 -20.9(7) . . . . ?
O3 C23 C22 C21 1.0(9) . . . . ?
O8 C43 C42 C41 34.8(6) . . . . ?
O8 C40 C41 C42 24.7(7) . . . . ?
O6 C39 C38 C37 3.1(6) . . . . ?
N1 C3 C2 C1 174.0(4) . . . . ?
N1 C3 C4 C5 -174.1(4) . . . . ?
N1 C8 C9 C10 -7.6(7) . . . . ?
N4 C29 C28 C27 176.4(4) . . . . ?
N4 C29 C30 C25 -177.1(4) . . . . ?
N4 C45 C46 C47 5.6(8) . . . . ?
N3 C27 C28 C29 172.6(4) . . . . ?
N3 C27 C26 C25 -172.8(4) . . . . ?
N2 C5 C4 C3 -174.0(4) . . . . ?
N2 C5 C6 C1 174.1(4) . . . . ?
N2 C21 C22 C23 -2.5(9) . . . . ?
O4 C16 C17 C18 -3.2(9) . . . . ?
O4 C19 C18 C17 4.6(11) . . . . ?
C29 N4 C45 C46 179.8(4) . . . . ?
C29 N4 C45 C44 -2.5(7) . . . . ?
C3 N1 C8 C9 -179.4(4) . . . . ?
C3 N1 C8 C7 3.1(6) . . . . ?
C3 C2 C1 C6 -0.4(7) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C2 C1 C6 C5 -0.3(7) . . . . ?
C27 N3 C32 C33 -178.7(4) . . . . ?
C27 N3 C32 C31 0.7(6) . . . . ?
C27 C26 C25 C30 0.8(7) . . . . ?
C5 N2 C21 C22 179.9(5) . . . . ?
C5 N2 C21 C20 2.9(7) . . . . ?
C8 N1 C3 C2 59.8(6) . . . . ?
C8 N1 C3 C4 -127.0(4) . . . . ?
C34 O5 Li3 O1 136.2(4) . . . . ?
C34 O5 Li3 O6 -114.4(5) . . . . ?
C34 O5 Li3 N3 7.7(5) . . . . ?
C34 O5 Li3 Li1 139.4(5) . . . . ?
C34 O5 Li1 O1 -130.6(5) . . . . ?
C34 O5 Li1 O2 -17.9(7) . . . . ?
C34 O5 Li1 N1 129.3(6) . . . . ?
C34 O5 Li1 Li3 -133.8(5) . . . . ?
C34 C33 C32 N3 4.8(8) . . . . ?
C34 C33 C32 C31 -174.6(5) . . . . ?
C45 N4 C29 C28 125.3(5) . . . . ?
C45 N4 C29 C30 -58.6(6) . . . . ?
C4 C3 C2 C1 0.8(6) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C47 O7 Li4 O3 140.7(4) . . . 1_565 ?
C47 O7 Li4 O8 -108.4(5) . . . . ?
C47 O7 Li4 N4 7.6(6) . . . . ?
C47 O7 Li4 C40 -80.9(5) . . . . ?
C47 O7 Li4 Li2 137.5(5) . . . 1_565 ?
C28 C29 C30 C25 -1.1(7) . . . . ?
C28 C27 C26 C25 -1.7(7) . . . . ?
C26 C27 C28 C29 1.3(6) . . . . ?
C26 C25 C30 C29 0.6(7) . . . . ?
C6 C5 C4 C3 -0.3(6) . . . . ?
C32 N3 C27 C28 110.2(5) . . . . ?
C32 N3 C27 C26 -78.6(6) . . . . ?
C21 N2 C5 C4 -117.0(5) . . . . ?
C21 N2 C5 C6 69.6(6) . . . . ?
C7 C8 C9 C10 170.1(4) . . . . ?
C11 C10 C9 C8 -170.0(4) . . . . ?
C30 C29 C28 C27 0.2(6) . . . . ?
C48 C47 C46 C45 170.4(5) . . . . ?
C39 O6 C36 C37 36.9(5) . . . . ?
C23 O3 Li2 O7 -136.4(4) . . . 1_545 ?
C23 O3 Li2 N2 -4.2(6) . . . . ?
C23 O3 Li2 O4 116.5(5) . . . . ?
C23 O3 Li2 Li4 -139.7(5) . . . 1_545 ?
C35 C34 C33 C32 176.0(5) . . . . ?
C44 C45 C46 C47 -172.3(5) . . . . ?
C20 C21 C22 C23 174.7(5) . . . . ?
C43 O8 C40 C41 -3.0(6) . . . . ?
C43 O8 C40 Li4 124.1(4) . . . . ?
C43 C42 C41 C40 -36.3(6) . . . . ?
C40 O8 C43 C42 -20.4(5) . . . . ?
C38 C37 C36 O6 -34.1(6) . . . . ?
C12 O2 C15 C14 1.5(6) . . . . ?
C12 C13 C14 C15 31.2(7) . . . . ?
C36 O6 C39 C38 -24.7(5) . . . . ?
C36 C37 C38 C39 18.0(6) . . . . ?
C24 C23 C22 C21 -176.1(5) . . . . ?
C15 O2 C12 C13 18.6(6) . . . . ?
C16 O4 C19 C18 -7.0(10) . . . . ?
C16 C17 C18 C19 -1.0(11) . . . . ?
C19 O4 C16 C17 6.1(9) . . . . ?
Li4 O7 C47 C46 -2.7(7) . . . . ?
Li4 O7 C47 C48 -178.9(4) . . . . ?
Li4 O3 C23 C22 -114.8(6) 1_545 . . . ?
Li4 O3 C23 C24 62.4(7) 1_545 . . . ?
Li4 O3 Li2 O7 3.3(3) 1_545 . . 1_545 ?
Li4 O3 Li2 N2 135.5(4) 1_545 . . . ?
Li4 O3 Li2 O4 -103.8(5) 1_545 . . . ?
Li4 O8 C43 C42 99.5(5) . . . . ?
Li4 O8 C40 C41 -127.1(5) . . . . ?
Li4 N4 C29 C28 -57.2(5) . . . . ?
Li4 N4 C29 C30 118.9(5) . . . . ?
Li4 N4 C45 C46 2.5(7) . . . . ?
Li4 N4 C45 C44 -179.8(5) . . . . ?
Li4 C40 C41 C42 -17.7(7) . . . . ?
Li3 O1 C10 C9 -115.3(6) . . . . ?
Li3 O1 C10 C11 61.5(6) . . . . ?
Li3 O5 C34 C33 -5.9(7) . . . . ?
Li3 O5 C34 C35 176.4(4) . . . . ?
Li3 O5 Li1 O1 3.2(3) . . . . ?
Li3 O5 Li1 O2 115.9(4) . . . . ?
Li3 O5 Li1 N1 -96.9(6) . . . . ?
Li3 O6 C39 C38 171.3(4) . . . . ?
Li3 O6 C36 C37 -164.6(5) . . . . ?
Li3 N3 C27 C28 -68.4(5) . . . . ?
Li3 N3 C27 C26 102.7(5) . . . . ?
Li3 N3 C32 C33 -0.1(7) . . . . ?
Li3 N3 C32 C31 179.3(4) . . . . ?
Li1 O1 C10 C9 5.3(7) . . . . ?
Li1 O1 C10 C11 -177.9(4) . . . . ?
Li1 O5 C34 C33 113.5(6) . . . . ?
Li1 O5 C34 C35 -64.3(6) . . . . ?
Li1 O5 Li3 O1 -3.2(3) . . . . ?
Li1 O5 Li3 O6 106.2(5) . . . . ?
Li1 O5 Li3 N3 -131.7(4) . . . . ?
Li1 O2 C12 C13 150.0(5) . . . . ?
Li1 O2 C15 C14 -126.7(5) . . . . ?
Li1 N1 C3 C2 -116.9(5) . . . . ?
Li1 N1 C3 C4 56.4(5) . . . . ?
Li1 N1 C8 C9 -3.1(6) . . . . ?
Li1 N1 C8 C7 179.3(4) . . . . ?
Li2 O7 C47 C46 115.6(5) 1_565 . . . ?
Li2 O7 C47 C48 -60.6(6) 1_565 . . . ?
Li2 O7 Li4 O3 3.3(3) 1_565 . . 1_565 ?
Li2 O7 Li4 O8 114.1(4) 1_565 . . . ?
Li2 O7 Li4 N4 -129.9(4) 1_565 . . . ?
Li2 O7 Li4 C40 141.6(3) 1_565 . . . ?
Li2 O3 C23 C22 3.0(8) . . . . ?
Li2 O3 C23 C24 -179.8(5) . . . . ?
Li2 N2 C5 C4 63.2(5) . . . . ?
Li2 N2 C5 C6 -110.2(5) . . . . ?
Li2 N2 C21 C22 -0.2(7) . . . . ?
Li2 N2 C21 C20 -177.3(5) . . . . ?
Li2 O4 C16 C17 163.1(6) . . . . ?
Li2 O4 C19 C18 -165.9(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 98.4 4.1 ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
