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#$Date: 2020-06-05 13:45:16 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704180.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_7704180
loop_
_publ_author_name
'Guo, Zhiqiang'
'Pang, Tengfei'
'Wang, Yakong'
'Zhang, Yongbin'
'Wei, Xuehong'
_publ_section_title
;
 Alkali-metal organomagnesiate complexes as catalysts for highly
 chemoselective crossed-Tishchenko reactions.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6418
_journal_page_last               6424
_journal_paper_doi               10.1039/d0dt01114b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C34 H60 Li2 Mg N4 O4'
_chemical_formula_weight         627.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-20 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.618(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.586(2)
_cell_length_b                   11.7778(12)
_cell_length_c                   17.703(3)
_cell_measurement_reflns_used    7687
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.81
_cell_measurement_theta_min      3.27
_cell_volume                     3779.8(8)
_computing_data_collection       'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27282
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         3.263
_exptl_absorpt_coefficient_mu    0.085
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3320
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.0795
_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)+24.1917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1785
_reflns_number_total             3320
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01114b2.cif
_cod_data_source_block           150427b-15_a
_cod_depositor_comments
'Adding full bibliography for 7704180--7704184.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7704180
_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_min   0.963
_shelx_estimated_absorpt_t_max   0.967
loop_
_space_group_symop_operation_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'
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
Mg1 Mg 0.000000 0.17929(17) 0.250000 0.0403(5) Uani 1 2 d S T P . .
Li1 Li 0.0801(4) 0.2620(7) 0.1864(5) 0.0511(18) Uani 1 1 d . . . . .
O1 O 0.10608(19) 0.2994(3) 0.1018(2) 0.0730(11) Uani 1 1 d . U . . .
O2 O 0.12016(17) 0.3882(3) 0.2721(2) 0.0627(9) Uani 1 1 d . . . . .
N1 N -0.03937(18) 0.2519(3) 0.1203(2) 0.0406(8) Uani 1 1 d . . . . .
N2 N 0.06881(19) 0.1053(3) 0.2245(2) 0.0432(9) Uani 1 1 d . . . . .
C1 C -0.0950(2) 0.3228(4) 0.0534(3) 0.0470(11) Uani 1 1 d . . . . .
H1 H -0.109416 0.391224 0.066776 0.056 Uiso 1 1 calc R U . . .
C2 C -0.1265(3) 0.2808(4) -0.0346(3) 0.0598(14) Uani 1 1 d . . . . .
H2 H -0.165835 0.313914 -0.092290 0.072 Uiso 1 1 calc R U . . .
C3 C -0.0895(3) 0.1792(4) -0.0237(3) 0.0603(13) Uani 1 1 d . . . . .
H3 H -0.099140 0.130462 -0.072693 0.072 Uiso 1 1 calc R U . . .
C4 C -0.0372(2) 0.1638(4) 0.0703(3) 0.0439(11) Uani 1 1 d . . . . .
C5 C 0.0187(3) 0.0706(4) 0.1248(3) 0.0510(12) Uani 1 1 d . . . . .
H5A H -0.006553 -0.001100 0.119093 0.061 Uiso 1 1 calc R U . . .
H5B H 0.047168 0.057861 0.099454 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1304(3) 0.0270(4) 0.2858(3) 0.0544(12) Uani 1 1 d . . . . .
C7 C 0.1855(3) 0.0271(5) 0.2619(3) 0.0704(15) Uani 1 1 d . . . . .
H7A H 0.160055 0.005777 0.195827 0.106 Uiso 1 1 calc R U . . .
H7B H 0.225007 -0.027608 0.302306 0.106 Uiso 1 1 calc R U . . .
H7C H 0.206761 0.103150 0.272453 0.106 Uiso 1 1 calc R U . . .
C8 C 0.1705(3) 0.0707(5) 0.3863(3) 0.0721(16) Uani 1 1 d . . . . .
H8A H 0.184289 0.150365 0.389179 0.108 Uiso 1 1 calc R U . . .
H8B H 0.214977 0.025297 0.428686 0.108 Uiso 1 1 calc R U . . .
H8C H 0.137897 0.064644 0.405477 0.108 Uiso 1 1 calc R U . . .
C9 C 0.1050(3) -0.0951(4) 0.2809(4) 0.0820(18) Uani 1 1 d . . . . .
H9A H 0.069083 -0.095898 0.294983 0.123 Uiso 1 1 calc R U . . .
H9B H 0.147601 -0.141969 0.327027 0.123 Uiso 1 1 calc R U . . .
H9C H 0.082012 -0.125557 0.217602 0.123 Uiso 1 1 calc R U . . .
C10 C 0.1609(4) 0.2551(7) 0.0986(4) 0.112(3) Uani 1 1 d . . . . .
H10A H 0.163423 0.171821 0.107700 0.134 Uiso 1 1 calc R U . . .
H10B H 0.209033 0.287845 0.150166 0.134 Uiso 1 1 calc R U . . .
C11 C 0.1466(4) 0.2802(8) 0.0098(4) 0.138(4) Uani 1 1 d . . . . .
H11A H 0.155141 0.212465 -0.015695 0.166 Uiso 1 1 calc R U . . .
H11B H 0.178645 0.342675 0.016212 0.166 Uiso 1 1 calc R U . . .
C12 C 0.0689(4) 0.3138(7) -0.0512(4) 0.103(2) Uani 1 1 d . . . . .
H12A H 0.036590 0.247691 -0.085484 0.123 Uiso 1 1 calc R U . . .
H12B H 0.060011 0.372093 -0.097220 0.123 Uiso 1 1 calc R U . . .
C13 C 0.0562(4) 0.3612(6) 0.0168(5) 0.105(2) Uani 1 1 d . U . . .
H13A H 0.067217 0.443496 0.026624 0.125 Uiso 1 1 calc R U . . .
H13B H 0.004534 0.349079 -0.006351 0.125 Uiso 1 1 calc R U . . .
C14 C 0.1977(3) 0.4015(5) 0.3450(3) 0.0711(15) Uani 1 1 d . . . . .
H14A H 0.226865 0.367871 0.325528 0.085 Uiso 1 1 calc R U . . .
H14B H 0.211890 0.364099 0.403721 0.085 Uiso 1 1 calc R U . . .
C15 C 0.2102(4) 0.5255(6) 0.3590(5) 0.111(3) Uani 1 1 d . . . . .
H15A H 0.209543 0.551344 0.411712 0.133 Uiso 1 1 calc R U . . .
H15B H 0.258290 0.545936 0.372894 0.133 Uiso 1 1 calc R U . . .
C16 C 0.1500(5) 0.5765(6) 0.2711(6) 0.144(3) Uani 1 1 d . . . . .
H16A H 0.162174 0.582296 0.225946 0.172 Uiso 1 1 calc R U . . .
H16B H 0.138134 0.653113 0.281635 0.172 Uiso 1 1 calc R U . . .
C17 C 0.0884(4) 0.4969(5) 0.2369(5) 0.100(2) Uani 1 1 d . . . . .
H17A H 0.059622 0.519823 0.260055 0.120 Uiso 1 1 calc R U . . .
H17B H 0.054996 0.496068 0.167214 0.120 Uiso 1 1 calc R U . . .
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'
Mg Mg 0.0486 0.0363 '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
N2 Mg1 N2 129.8(2) 2 . ?
N2 Mg1 N1 122.27(13) 2 . ?
N2 Mg1 N1 79.26(12) . . ?
N2 Mg1 N1 79.26(12) 2 2 ?
N2 Mg1 N1 122.27(13) . 2 ?
N1 Mg1 N1 131.6(2) . 2 ?
N2 Mg1 C4 58.04(12) 2 2 ?
N2 Mg1 C4 118.26(13) . 2 ?
N1 Mg1 C4 158.24(15) . 2 ?
N1 Mg1 C4 28.98(13) 2 2 ?
N2 Mg1 C4 118.26(13) 2 . ?
N2 Mg1 C4 58.04(12) . . ?
N1 Mg1 C4 28.98(13) . . ?
N1 Mg1 C4 158.24(15) 2 . ?
C4 Mg1 C4 172.5(2) 2 . ?
N2 Mg1 C5 30.78(12) 2 2 ?
N2 Mg1 C5 118.12(15) . 2 ?
N1 Mg1 C5 153.00(13) . 2 ?
N1 Mg1 C5 58.89(12) 2 2 ?
C4 Mg1 C5 31.45(12) 2 2 ?
C4 Mg1 C5 142.46(14) . 2 ?
N2 Mg1 Li1 170.56(18) 2 . ?
N2 Mg1 Li1 46.16(18) . . ?
N1 Mg1 Li1 51.09(17) . . ?
N1 Mg1 Li1 110.16(18) 2 . ?
C4 Mg1 Li1 130.93(17) 2 . ?
C4 Mg1 Li1 52.44(17) . . ?
C5 Mg1 Li1 155.67(17) 2 . ?
N2 Mg1 Li1 46.16(18) 2 2 ?
N2 Mg1 Li1 170.56(18) . 2 ?
N1 Mg1 Li1 110.16(18) . 2 ?
N1 Mg1 Li1 51.08(17) 2 2 ?
C4 Mg1 Li1 52.44(17) 2 2 ?
C4 Mg1 Li1 130.93(17) . 2 ?
C5 Mg1 Li1 53.50(18) 2 2 ?
Li1 Mg1 Li1 139.5(3) . 2 ?
O2 Li1 O1 102.5(4) . . ?
O2 Li1 N2 122.2(4) . . ?
O1 Li1 N2 127.8(4) . . ?
O2 Li1 N1 108.1(4) . . ?
O1 Li1 N1 115.8(4) . . ?
N2 Li1 N1 76.8(3) . . ?
O2 Li1 C4 141.8(4) . . ?
O1 Li1 C4 97.6(3) . . ?
N2 Li1 C4 64.3(3) . . ?
N1 Li1 C4 33.81(17) . . ?
O2 Li1 Mg1 93.7(3) . . ?
O1 Li1 Mg1 160.4(4) . . ?
N2 Li1 Mg1 46.76(18) . . ?
N1 Li1 Mg1 47.24(17) . . ?
C4 Li1 Mg1 62.8(2) . . ?
C10 O1 C13 108.2(4) . . ?
C10 O1 Li1 129.4(4) . . ?
C13 O1 Li1 120.9(4) . . ?
C17 O2 C14 108.9(4) . . ?
C17 O2 Li1 118.3(4) . . ?
C14 O2 Li1 122.7(4) . . ?
C1 N1 C4 105.5(3) . . ?
C1 N1 Mg1 139.8(3) . . ?
C4 N1 Mg1 104.0(2) . . ?
C1 N1 Li1 128.4(3) . . ?
C4 N1 Li1 83.2(3) . . ?
Mg1 N1 Li1 81.7(2) . . ?
C6 N2 C5 114.9(3) . . ?
C6 N2 Li1 124.3(4) . . ?
C5 N2 Li1 90.8(3) . . ?
C6 N2 Mg1 127.6(3) . . ?
C5 N2 Mg1 103.9(3) . . ?
Li1 N2 Mg1 87.1(3) . . ?
C2 C1 N1 110.4(4) . . ?
C2 C1 H1 124.8 . . ?
N1 C1 H1 124.8 . . ?
C1 C2 C3 106.9(4) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
C4 C3 C2 106.9(4) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
C3 C4 N1 110.3(4) . . ?
C3 C4 C5 131.5(4) . . ?
N1 C4 C5 118.2(3) . . ?
C3 C4 Li1 132.3(4) . . ?
N1 C4 Li1 63.0(3) . . ?
C5 C4 Li1 74.6(3) . . ?
C3 C4 Mg1 147.6(3) . . ?
N1 C4 Mg1 47.04(18) . . ?
C5 C4 Mg1 75.5(2) . . ?
Li1 C4 Mg1 64.72(19) . . ?
N2 C5 C4 108.3(3) . . ?
N2 C5 H5A 110.0 . . ?
C4 C5 H5A 110.0 . . ?
N2 C5 H5B 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
N2 C6 C8 106.9(4) . . ?
N2 C6 C9 113.0(4) . . ?
C8 C6 C9 109.0(4) . . ?
N2 C6 C7 111.2(4) . . ?
C8 C6 C7 107.8(4) . . ?
C9 C6 C7 108.8(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 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 . . ?
O1 C10 C11 110.4(5) . . ?
O1 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
O1 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 104.5(5) . . ?
C10 C11 H11A 110.8 . . ?
C12 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
C12 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
C11 C12 C13 103.2(5) . . ?
C11 C12 H12A 111.1 . . ?
C13 C12 H12A 111.1 . . ?
C11 C12 H12B 111.1 . . ?
C13 C12 H12B 111.1 . . ?
H12A C12 H12B 109.1 . . ?
O1 C13 C12 104.3(5) . . ?
O1 C13 H13A 110.9 . . ?
C12 C13 H13A 110.9 . . ?
O1 C13 H13B 110.9 . . ?
C12 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
O2 C14 C15 105.4(5) . . ?
O2 C14 H14A 110.7 . . ?
C15 C14 H14A 110.7 . . ?
O2 C14 H14B 110.7 . . ?
C15 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
C16 C15 C14 105.4(5) . . ?
C16 C15 H15A 110.7 . . ?
C14 C15 H15A 110.7 . . ?
C16 C15 H15B 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C15 C16 C17 103.2(6) . . ?
C15 C16 H16A 111.1 . . ?
C17 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
C17 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
O2 C17 C16 106.7(5) . . ?
O2 C17 H17A 110.4 . . ?
C16 C17 H17A 110.4 . . ?
O2 C17 H17B 110.4 . . ?
C16 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
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
Mg1 N2 2.053(3) 2 ?
Mg1 N2 2.053(3) . ?
Mg1 N1 2.088(3) . ?
Mg1 N1 2.088(3) 2 ?
Mg1 C4 2.769(4) 2 ?
Mg1 C4 2.769(4) . ?
Mg1 C5 2.802(4) 2 ?
Mg1 Li1 2.814(8) . ?
Mg1 Li1 2.814(8) 2 ?
Li1 O2 1.922(8) . ?
Li1 O1 1.956(8) . ?
Li1 N2 2.032(8) . ?
Li1 N1 2.213(8) . ?
Li1 C4 2.467(9) . ?
O1 C10 1.375(6) . ?
O1 C13 1.429(6) . ?
O2 C17 1.418(6) . ?
O2 C14 1.435(5) . ?
N1 C1 1.380(5) . ?
N1 C4 1.382(5) . ?
N2 C6 1.470(5) . ?
N2 C5 1.477(5) . ?
C1 C2 1.362(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.406(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.362(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.510(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.525(6) . ?
C6 C9 1.532(7) . ?
C6 C7 1.536(6) . ?
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 C11 1.435(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.463(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.501(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.481(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.452(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.476(9) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
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
C4 N1 C1 C2 0.1(5) . . . . ?
Mg1 N1 C1 C2 -135.7(4) . . . . ?
Li1 N1 C1 C2 93.7(5) . . . . ?
N1 C1 C2 C3 -0.1(5) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C2 C3 C4 N1 0.1(6) . . . . ?
C2 C3 C4 C5 179.6(5) . . . . ?
C2 C3 C4 Li1 -71.4(6) . . . . ?
C2 C3 C4 Mg1 39.5(8) . . . . ?
C1 N1 C4 C3 -0.1(5) . . . . ?
Mg1 N1 C4 C3 152.2(3) . . . . ?
Li1 N1 C4 C3 -128.1(4) . . . . ?
C1 N1 C4 C5 -179.7(4) . . . . ?
Mg1 N1 C4 C5 -27.3(4) . . . . ?
Li1 N1 C4 C5 52.3(4) . . . . ?
C1 N1 C4 Li1 128.0(4) . . . . ?
Mg1 N1 C4 Li1 -79.6(2) . . . . ?
C1 N1 C4 Mg1 -152.4(4) . . . . ?
Li1 N1 C4 Mg1 79.6(2) . . . . ?
C6 N2 C5 C4 -175.4(4) . . . . ?
Li1 N2 C5 C4 -46.5(4) . . . . ?
Mg1 N2 C5 C4 40.7(4) . . . . ?
C3 C4 C5 N2 171.8(5) . . . . ?
N1 C4 C5 N2 -8.7(5) . . . . ?
Li1 C4 C5 N2 38.3(3) . . . . ?
Mg1 C4 C5 N2 -29.0(3) . . . . ?
C5 N2 C6 C8 -174.2(4) . . . . ?
Li1 N2 C6 C8 76.2(5) . . . . ?
Mg1 N2 C6 C8 -40.5(5) . . . . ?
C5 N2 C6 C9 -54.4(5) . . . . ?
Li1 N2 C6 C9 -164.0(4) . . . . ?
Mg1 N2 C6 C9 79.4(5) . . . . ?
C5 N2 C6 C7 68.3(5) . . . . ?
Li1 N2 C6 C7 -41.2(5) . . . . ?
Mg1 N2 C6 C7 -157.9(3) . . . . ?
C13 O1 C10 C11 -3.5(9) . . . . ?
Li1 O1 C10 C11 162.3(6) . . . . ?
O1 C10 C11 C12 -16.0(10) . . . . ?
C10 C11 C12 C13 27.8(9) . . . . ?
C10 O1 C13 C12 21.1(7) . . . . ?
Li1 O1 C13 C12 -146.2(5) . . . . ?
C11 C12 C13 O1 -30.1(8) . . . . ?
C17 O2 C14 C15 5.6(6) . . . . ?
Li1 O2 C14 C15 150.3(5) . . . . ?
O2 C14 C15 C16 -23.9(8) . . . . ?
C14 C15 C16 C17 32.1(9) . . . . ?
C14 O2 C17 C16 14.6(7) . . . . ?
Li1 O2 C17 C16 -131.9(6) . . . . ?
C15 C16 C17 O2 -29.0(9) . . . . ?
