#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:05:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179714 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/16/7001694.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_7001694
loop_
_publ_author_name
'Lyashenko, Ganna'
'Saischek, Gerald'
'Judmaier, Martina E.'
'Volpe, Manuel'
'Baumgartner, Judith'
'Belaj, Ferdinand'
'Jancik, Vojtech'
'Herbst-Irmer, Regine'
'Mösch-Zanetti, Nadia C.'
_publ_section_title
;
 Oxo-molybdenum and oxo-tungsten complexes of Schiff bases relevant to
 molybdoenzymes
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              5655
_journal_paper_doi               10.1039/b820629e
_journal_year                    2009
_chemical_formula_moiety         'C52 H66 Li2 N4 O4'
_chemical_formula_sum            'C52 H66 Li2 N4 O4'
_chemical_formula_weight         824.97
_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                 94.22(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.915(3)
_cell_length_b                   15.694(3)
_cell_length_c                   19.468(4)
_cell_measurement_reflns_used    3446
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.00
_cell_measurement_theta_min      3.62
_cell_volume                     2411.7(11)
_computing_cell_refinement       'Bruker AXS SAINT (v 7.34A, Bruker 2003)'
_computing_data_collection       'Proteum (v 1.40, Bruker 2002)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.34A, Bruker 2003)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.602
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker three circle diffractometer'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  'mirror system'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10466
_diffrn_reflns_theta_full        59.00
_diffrn_reflns_theta_max         59.00
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.9701
_exptl_absorpt_correction_T_min  0.9074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick 2007'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         3446
_refine_ls_number_restraints     724
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0618P)²+0.4136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                2710
_reflns_number_total             3446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820629e.txt
_cod_data_source_block           '[{Li(LMe2Ph)(LMe2PhH)}2]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7001694
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
O1 O 0.09818(13) 0.06840(6) 0.98647(5) 0.0288(3) Uani 1 1 d . . .
N1 N -0.11869(16) 0.14533(8) 1.08386(6) 0.0280(3) Uani 1 1 d D . .
C1 C 0.2205(2) 0.16213(11) 0.90814(8) 0.0349(4) Uani 1 1 d . . .
H1A H 0.3213 0.1257 0.9125 0.052 Uiso 1 1 calc R . .
H1B H 0.2552 0.2221 0.9077 0.052 Uiso 1 1 calc R . .
H1C H 0.1536 0.1487 0.8651 0.052 Uiso 1 1 calc R . .
Li1 Li -0.0123(3) 0.03111(16) 1.06493(13) 0.0310(6) Uani 1 1 d . . .
O2 O 0.08591(14) -0.00900(7) 1.15564(5) 0.0327(3) Uani 1 1 d . . .
C2 C 0.1146(2) 0.14664(10) 0.96850(8) 0.0290(4) Uani 1 1 d . . .
C3 C 0.0378(2) 0.21494(10) 0.99800(8) 0.0335(4) Uani 1 1 d . . .
H3 H 0.0662 0.2695 0.9812 0.040 Uiso 1 1 calc R . .
C4 C -0.0792(2) 0.21417(10) 1.05068(8) 0.0314(4) Uani 1 1 d D . .
C5 C -0.1619(3) 0.29844(11) 1.06491(9) 0.0441(5) Uani 1 1 d . . .
H5A H -0.2520 0.2895 1.0961 0.066 Uiso 0.50 1 calc PR . .
H5B H -0.2104 0.3230 1.0215 0.066 Uiso 0.50 1 calc PR . .
H5C H -0.0770 0.3375 1.0863 0.066 Uiso 0.50 1 calc PR . .
H5D H -0.1076 0.3438 1.0399 0.066 Uiso 0.50 1 calc PR . .
H5E H -0.1492 0.3104 1.1144 0.066 Uiso 0.50 1 calc PR . .
H5F H -0.2826 0.2958 1.0497 0.066 Uiso 0.50 1 calc PR . .
C6 C -0.2375(2) 0.15139(9) 1.13562(8) 0.0276(4) Uani 1 1 d D . .
C7 C -0.1819(2) 0.17464(9) 1.20333(8) 0.0315(4) Uani 1 1 d D . .
C8 C -0.3005(2) 0.17770(10) 1.25277(8) 0.0354(4) Uani 1 1 d D . .
H8 H -0.2649 0.1942 1.2985 0.043 Uiso 1 1 calc R . .
C9 C -0.4684(2) 0.15730(11) 1.23679(9) 0.0391(4) Uani 1 1 d D . .
H9 H -0.5476 0.1600 1.2711 0.047 Uiso 1 1 calc R . .
C10 C -0.5203(2) 0.13287(10) 1.17043(9) 0.0354(4) Uani 1 1 d D . .
H10 H -0.6354 0.1179 1.1596 0.042 Uiso 1 1 calc R . .
C11 C -0.4070(2) 0.12986(10) 1.11926(8) 0.0307(4) Uani 1 1 d D . .
C12 C -0.4645(2) 0.10383(11) 1.04684(8) 0.0385(4) Uani 1 1 d D . .
H12A H -0.4525 0.1521 1.0157 0.058 Uiso 1 1 calc R . .
H12B H -0.5836 0.0862 1.0451 0.058 Uiso 1 1 calc R . .
H12C H -0.3950 0.0562 1.0327 0.058 Uiso 1 1 calc R . .
C13 C 0.0007(2) 0.19618(11) 1.22123(9) 0.0386(4) Uani 1 1 d D . .
H13A H 0.0722 0.1487 1.2081 0.058 Uiso 1 1 calc R . .
H13B H 0.0188 0.2062 1.2709 0.058 Uiso 1 1 calc R . .
H13C H 0.0305 0.2477 1.1963 0.058 Uiso 1 1 calc R . .
C14 C 0.2903(2) -0.10409(11) 1.11613(8) 0.0376(4) Uani 1 1 d . . .
H14A H 0.2213 -0.1144 1.0730 0.056 Uiso 1 1 calc R . .
H14B H 0.3451 -0.1573 1.1319 0.056 Uiso 1 1 calc R . .
H14C H 0.3769 -0.0613 1.1084 0.056 Uiso 1 1 calc R . .
C15 C 0.1796(2) -0.07252(10) 1.16964(8) 0.0299(4) Uani 1 1 d . . .
C16 C 0.1842(2) -0.11416(10) 1.23429(8) 0.0313(4) Uani 1 1 d . . .
H16 H 0.2539 -0.1633 1.2403 0.038 Uiso 1 1 calc R . .
C18 C 0.1067(2) -0.13859(11) 1.35498(9) 0.0417(5) Uani 1 1 d . . .
H18A H 0.1360 -0.1000 1.3936 0.062 Uiso 1 1 calc R . .
H18B H 0.1941 -0.1826 1.3533 0.062 Uiso 1 1 calc R . .
H18C H -0.0029 -0.1655 1.3612 0.062 Uiso 1 1 calc R . .
C17 C 0.0958(2) -0.08906(10) 1.28892(8) 0.0299(4) Uani 1 1 d D A .
N2 N -0.00368(17) -0.01974(8) 1.28481(7) 0.0316(3) Uani 1 1 d D . .
H2 H -0.016(2) 0.0055(13) 1.2401(11) 0.057(6) Uiso 1 1 d . . .
C19 C -0.1065(5) 0.0091(3) 1.3374(2) 0.0313(8) Uani 0.639(11) 1 d PDU A 1
C20 C -0.2771(5) -0.0127(3) 1.3339(2) 0.0343(8) Uani 0.639(11) 1 d PDU A 1
C21 C -0.3736(6) 0.0154(3) 1.3868(3) 0.0354(9) Uani 0.639(11) 1 d PDU A 1
H21A H -0.4906 0.0015 1.3857 0.043 Uiso 0.639(11) 1 calc PR A 1
C22 C -0.3004(8) 0.0634(3) 1.4407(3) 0.0365(10) Uani 0.639(11) 1 d PDU A 1
H22A H -0.3669 0.0817 1.4766 0.044 Uiso 0.639(11) 1 calc PR A 1
C23 C -0.1304(8) 0.0849(4) 1.4426(3) 0.0378(9) Uani 0.639(11) 1 d PDU A 1
H23A H -0.0822 0.1186 1.4795 0.045 Uiso 0.639(11) 1 calc PR A 1
C24 C -0.0288(7) 0.0580(6) 1.3914(4) 0.0345(9) Uani 0.639(11) 1 d PDU A 1
C25 C 0.1568(8) 0.0826(7) 1.3950(5) 0.0449(14) Uani 0.639(11) 1 d PDU A 1
H25A H 0.1969 0.0818 1.3485 0.067 Uiso 0.639(11) 1 calc PR A 1
H25B H 0.2226 0.0419 1.4242 0.067 Uiso 0.639(11) 1 calc PR A 1
H25C H 0.1708 0.1399 1.4145 0.067 Uiso 0.639(11) 1 calc PR A 1
C26 C -0.3535(7) -0.0619(5) 1.2733(3) 0.0386(13) Uani 0.639(11) 1 d PDU A 1
H26A H -0.4743 -0.0711 1.2786 0.058 Uiso 0.639(11) 1 calc PR A 1
H26B H -0.2963 -0.1171 1.2709 0.058 Uiso 0.639(11) 1 calc PR A 1
H26C H -0.3398 -0.0298 1.2309 0.058 Uiso 0.639(11) 1 calc PR A 1
C19A C -0.1153(7) 0.0052(5) 1.3378(3) 0.0331(13) Uani 0.361(11) 1 d PRDU A 2
C20A C -0.2868(7) -0.0180(5) 1.3231(3) 0.0326(13) Uani 0.361(11) 1 d PRDU A 2
C21A C -0.4038(7) 0.0051(5) 1.3694(3) 0.0343(13) Uani 0.361(11) 1 d PRDU A 2
H21B H -0.5190 -0.0115 1.3615 0.041 Uiso 0.361(11) 1 calc PR A 2
C22A C -0.3515(12) 0.0525(6) 1.4272(5) 0.0352(13) Uani 0.361(11) 1 d PDU A 2
H22B H -0.4321 0.0669 1.4591 0.042 Uiso 0.361(11) 1 calc PR A 2
C23A C -0.1866(13) 0.0794(7) 1.4397(5) 0.0353(13) Uani 0.361(11) 1 d PDU A 2
H23B H -0.1551 0.1127 1.4794 0.042 Uiso 0.361(11) 1 calc PR A 2
C24A C -0.0649(13) 0.0574(11) 1.3935(7) 0.0355(13) Uani 0.361(11) 1 d PDU A 2
C25A C 0.1155(14) 0.0874(10) 1.4030(7) 0.0361(19) Uani 0.361(11) 1 d PDU A 2
H25D H 0.1790 0.0654 1.3654 0.054 Uiso 0.361(11) 1 calc PR A 2
H25E H 0.1670 0.0665 1.4471 0.054 Uiso 0.361(11) 1 calc PR A 2
H25F H 0.1181 0.1498 1.4026 0.054 Uiso 0.361(11) 1 calc PR A 2
C26A C -0.3424(16) -0.0675(9) 1.2592(6) 0.040(2) Uani 0.361(11) 1 d PDU A 2
H26D H -0.2752 -0.1197 1.2575 0.060 Uiso 0.361(11) 1 calc PR A 2
H26E H -0.3258 -0.0327 1.2185 0.060 Uiso 0.361(11) 1 calc PR A 2
H26F H -0.4626 -0.0822 1.2601 0.060 Uiso 0.361(11) 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 0.0181 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'
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'
Li Li 0.0008 0.0003 '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
C2 O1 Li1 124.91(12) . . ?
C2 O1 Li1 131.57(12) . 3_557 ?
Li1 O1 Li1 90.13(11) . 3_557 ?
C4 N1 C6 119.08(13) . . ?
C4 N1 Li1 121.56(13) . . ?
C6 N1 Li1 119.35(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 Li1 O1 89.87(11) . 3_557 ?
O1 Li1 O2 129.71(15) . . ?
O1 Li1 O2 107.60(13) 3_557 . ?
O1 Li1 N1 95.48(12) . . ?
O1 Li1 N1 131.94(15) 3_557 . ?
O2 Li1 N1 105.09(12) . . ?
O1 Li1 Li1 45.57(8) . 3_557 ?
O1 Li1 Li1 44.31(8) 3_557 3_557 ?
O2 Li1 Li1 131.47(17) . 3_557 ?
N1 Li1 Li1 122.95(16) . 3_557 ?
C15 O2 Li1 129.11(12) . . ?
O1 C2 C3 124.95(14) . . ?
O1 C2 C1 115.95(14) . . ?
C3 C2 C1 119.04(14) . . ?
C2 C3 C4 128.34(14) . . ?
C2 C3 H3 115.8 . . ?
C4 C3 H3 115.8 . . ?
N1 C4 C3 123.45(14) . . ?
N1 C4 C5 120.67(14) . . ?
C3 C4 C5 115.85(14) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5D 109.5 . . ?
H5A C5 H5D 141.1 . . ?
H5B C5 H5D 56.3 . . ?
H5C C5 H5D 56.3 . . ?
C4 C5 H5E 109.5 . . ?
H5A C5 H5E 56.3 . . ?
H5B C5 H5E 141.1 . . ?
H5C C5 H5E 56.3 . . ?
H5D C5 H5E 109.5 . . ?
C4 C5 H5F 109.5 . . ?
H5A C5 H5F 56.3 . . ?
H5B C5 H5F 56.3 . . ?
H5C C5 H5F 141.1 . . ?
H5D C5 H5F 109.5 . . ?
H5E C5 H5F 109.5 . . ?
C11 C6 C7 120.33(14) . . ?
C11 C6 N1 119.53(13) . . ?
C7 C6 N1 120.05(14) . . ?
C8 C7 C6 118.42(15) . . ?
C8 C7 C13 121.21(14) . . ?
C6 C7 C13 120.37(15) . . ?
C9 C8 C7 121.52(15) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 119.35(16) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 121.15(17) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 119.21(15) . . ?
C10 C11 C12 120.90(15) . . ?
C6 C11 C12 119.89(14) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C16 122.25(14) . . ?
O2 C15 C14 118.51(14) . . ?
C16 C15 C14 119.24(14) . . ?
C17 C16 C15 125.06(15) . . ?
C17 C16 H16 117.5 . . ?
C15 C16 H16 117.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C17 C16 121.11(14) . . ?
N2 C17 C18 117.88(14) . . ?
C16 C17 C18 121.00(14) . . ?
C17 N2 C19 125.2(2) . . ?
C17 N2 C19A 123.9(3) . . ?
C17 N2 H2 114.1(12) . . ?
C19 N2 H2 120.0(12) . . ?
C19A N2 H2 120.6(12) . . ?
C20 C19 C24 122.8(3) . . ?
C20 C19 N2 119.3(3) . . ?
C24 C19 N2 117.9(3) . . ?
C19 C20 C21 117.8(3) . . ?
C19 C20 C26 120.0(4) . . ?
C21 C20 C26 122.1(4) . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C22 C23 C24 121.3(4) . . ?
C22 C23 H23A 119.3 . . ?
C24 C23 H23A 119.3 . . ?
C23 C24 C19 117.2(4) . . ?
C23 C24 C25 120.0(4) . . ?
C19 C24 C25 122.9(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24A C19A C20A 121.7(4) . . ?
C24A C19A N2 123.6(5) . . ?
C20A C19A N2 114.2(2) . . ?
C21A C20A C19A 118.5 . . ?
C21A C20A C26A 120.2(7) . . ?
C19A C20A C26A 121.3(7) . . ?
C22A C21A C20A 119.6(4) . . ?
C22A C21A H21B 120.2 . . ?
C20A C21A H21B 120.2 . . ?
C23A C22A C21A 122.1(7) . . ?
C23A C22A H22B 119.0 . . ?
C21A C22A H22B 119.0 . . ?
C22A C23A C24A 119.7(7) . . ?
C22A C23A H23B 120.2 . . ?
C24A C23A H23B 120.2 . . ?
C19A C24A C23A 118.1(7) . . ?
C19A C24A C25A 119.7(8) . . ?
C23A C24A C25A 122.2(8) . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C20A C26A H26D 109.5 . . ?
C20A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C20A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 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
O1 C2 1.2861(18) . ?
O1 Li1 1.907(3) . ?
O1 Li1 1.950(3) 3_557 ?
N1 C4 1.308(2) . ?
N1 C6 1.431(2) . ?
N1 Li1 2.026(3) . ?
C1 C2 1.513(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Li1 O1 1.950(3) 3_557 ?
Li1 O2 1.979(3) . ?
Li1 Li1 2.730(5) 3_557 ?
O2 C15 1.2603(19) . ?
C2 C3 1.378(2) . ?
C3 C4 1.432(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.510(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
C5 H5F 0.9800 . ?
C6 C11 1.397(2) . ?
C6 C7 1.407(2) . ?
C7 C8 1.394(2) . ?
C7 C13 1.500(2) . ?
C8 C9 1.380(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.506(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.494(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.416(2) . ?
C16 C17 1.373(2) . ?
C16 H16 0.9500 . ?
C18 C17 1.500(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 N2 1.342(2) . ?
N2 C19 1.428(4) . ?
N2 C19A 1.460(5) . ?
N2 H2 0.95(2) . ?
C19 C20 1.390(4) . ?
C19 C24 1.407(6) . ?
C20 C21 1.398(4) . ?
C20 C26 1.499(5) . ?
C21 C22 1.384(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.385(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.391(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.515(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C19A C24A 1.395(9) . ?
C19A C20A 1.4140 . ?
C20A C21A 1.3874 . ?
C20A C26A 1.503(8) . ?
C21A C22A 1.387(8) . ?
C21A H21B 0.9500 . ?
C22A C23A 1.377(8) . ?
C22A H22B 0.9500 . ?
C23A C24A 1.409(9) . ?
C23A H23B 0.9500 . ?
C24A C25A 1.501(9) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O2 0.95(2) 1.90(2) 2.6678(18) 136.2(17) .
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
C2 O1 Li1 O1 144.16(14) . . . 3_557 ?
Li1 O1 Li1 O1 0.0 3_557 . . 3_557 ?
C2 O1 Li1 O2 -102.81(19) . . . . ?
Li1 O1 Li1 O2 113.0(2) 3_557 . . . ?
C2 O1 Li1 N1 11.99(18) . . . . ?
Li1 O1 Li1 N1 -132.16(15) 3_557 . . . ?
C2 O1 Li1 Li1 144.15(14) . . . 3_557 ?
C4 N1 Li1 O1 -8.46(18) . . . . ?
C6 N1 Li1 O1 172.73(11) . . . . ?
C4 N1 Li1 O1 -103.2(2) . . . 3_557 ?
C6 N1 Li1 O1 78.0(2) . . . 3_557 ?
C4 N1 Li1 O2 125.22(14) . . . . ?
C6 N1 Li1 O2 -53.60(17) . . . . ?
C4 N1 Li1 Li1 -47.6(3) . . . 3_557 ?
C6 N1 Li1 Li1 133.62(18) . . . 3_557 ?
O1 Li1 O2 C15 -61.5(2) . . . . ?
O1 Li1 O2 C15 43.5(2) 3_557 . . . ?
N1 Li1 O2 C15 -172.18(13) . . . . ?
Li1 Li1 O2 C15 -0.3(3) 3_557 . . . ?
Li1 O1 C2 C3 -8.2(2) . . . . ?
Li1 O1 C2 C3 120.27(18) 3_557 . . . ?
Li1 O1 C2 C1 174.68(14) . . . . ?
Li1 O1 C2 C1 -56.8(2) 3_557 . . . ?
O1 C2 C3 C4 -3.3(3) . . . . ?
C1 C2 C3 C4 173.69(16) . . . . ?
C6 N1 C4 C3 -179.90(14) . . . . ?
Li1 N1 C4 C3 1.3(2) . . . . ?
C6 N1 C4 C5 -2.1(2) . . . . ?
Li1 N1 C4 C5 179.13(15) . . . . ?
C2 C3 C4 N1 6.9(3) . . . . ?
C2 C3 C4 C5 -171.10(17) . . . . ?
C4 N1 C6 C11 98.14(17) . . . . ?
Li1 N1 C6 C11 -83.02(17) . . . . ?
C4 N1 C6 C7 -85.10(18) . . . . ?
Li1 N1 C6 C7 93.74(17) . . . . ?
C11 C6 C7 C8 -1.6(2) . . . . ?
N1 C6 C7 C8 -178.34(13) . . . . ?
C11 C6 C7 C13 178.85(14) . . . . ?
N1 C6 C7 C13 2.1(2) . . . . ?
C6 C7 C8 C9 1.0(2) . . . . ?
C13 C7 C8 C9 -179.46(15) . . . . ?
C7 C8 C9 C10 0.3(2) . . . . ?
C8 C9 C10 C11 -1.1(2) . . . . ?
C9 C10 C11 C6 0.5(2) . . . . ?
C9 C10 C11 C12 -179.51(15) . . . . ?
C7 C6 C11 C10 0.9(2) . . . . ?
N1 C6 C11 C10 177.64(13) . . . . ?
C7 C6 C11 C12 -179.12(14) . . . . ?
N1 C6 C11 C12 -2.4(2) . . . . ?
Li1 O2 C15 C16 -153.22(15) . . . . ?
Li1 O2 C15 C14 27.3(2) . . . . ?
O2 C15 C16 C17 -2.9(3) . . . . ?
C14 C15 C16 C17 176.54(15) . . . . ?
C15 C16 C17 N2 -0.9(3) . . . . ?
C15 C16 C17 C18 178.81(16) . . . . ?
C16 C17 N2 C19 176.8(2) . . . . ?
C18 C17 N2 C19 -2.8(3) . . . . ?
C16 C17 N2 C19A 172.9(3) . . . . ?
C18 C17 N2 C19A -6.7(3) . . . . ?
C17 N2 C19 C20 -96.8(3) . . . . ?
C19A N2 C19 C20 -28(8) . . . . ?
C17 N2 C19 C24 82.5(6) . . . . ?
C19A N2 C19 C24 151(8) . . . . ?
C24 C19 C20 C21 -0.3(7) . . . . ?
N2 C19 C20 C21 179.0(3) . . . . ?
C24 C19 C20 C26 177.5(9) . . . . ?
N2 C19 C20 C26 -3.3(5) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C26 C20 C21 C22 -177.7(7) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
C21 C22 C23 C24 -1.0(9) . . . . ?
C22 C23 C24 C19 0.7(11) . . . . ?
C22 C23 C24 C25 -180.0(8) . . . . ?
C20 C19 C24 C23 -0.1(10) . . . . ?
N2 C19 C24 C23 -179.4(6) . . . . ?
C20 C19 C24 C25 -179.4(7) . . . . ?
N2 C19 C24 C25 1.4(12) . . . . ?
C17 N2 C19A C24A 88.9(11) . . . . ?
C19 N2 C19A C24A -24(7) . . . . ?
C17 N2 C19A C20A -99.5(2) . . . . ?
C19 N2 C19A C20A 147(8) . . . . ?
C24A C19A C20A C21A -6.4(10) . . . . ?
N2 C19A C20A C21A -178.1(3) . . . . ?
C24A C19A C20A C26A 174.3(17) . . . . ?
N2 C19A C20A C26A 2.5(8) . . . . ?
C19A C20A C21A C22A 2.2(6) . . . . ?
C26A C20A C21A C22A -178.4(14) . . . . ?
C20A C21A C22A C23A 1.4(11) . . . . ?
C21A C22A C23A C24A -1.1(17) . . . . ?
C20A C19A C24A C23A 6.6(19) . . . . ?
N2 C19A C24A C23A 177.6(10) . . . . ?
C20A C19A C24A C25A -173.9(11) . . . . ?
N2 C19A C24A C25A -3(2) . . . . ?
C22A C23A C24A C19A -3(2) . . . . ?
C22A C23A C24A C25A 177.7(14) . . . . ?
