#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:48:10 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178978 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/01/4120142.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_4120142
loop_
_publ_author_name
'Jessica N. Boynton'
'Jing-Dong Guo'
'James C. Fettinger'
'Christopher E. Melton'
'Shigeru Nagase'
'Philip P. Power'
_publ_section_title
;
 Linear and Nonlinear Two-Coordinate Vanadium Complexes: Synthesis,
 Characterization, and Magnetic Properties of V(II) Amides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10720
_journal_page_last               10728
_journal_paper_doi               10.1021/ja403244w
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C96 H104 Li2 N4 O4 V2'
_chemical_formula_sum            'C96 H104 Li2 N4 O4 V2'
_chemical_formula_weight         1493.59
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 107.291(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6799(6)
_cell_length_b                   20.8049(11)
_cell_length_c                   15.9520(8)
_cell_measurement_reflns_used    3469
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      68.03
_cell_measurement_theta_min      8.03
_cell_volume                     4018.0(4)
_computing_cell_refinement       'SAINT (8.27b) (Bruker, 2012)'
_computing_data_collection       'Apex2 (2012.2-0) (Bruker, 2012)'
_computing_data_reduction        'SAINT (8.27b) (Bruker, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9991
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.903
_diffrn_reflns_theta_min         8.220
_exptl_absorpt_coefficient_mu    2.370
_exptl_absorpt_correction_T_max  0.7142
_exptl_absorpt_correction_T_min  0.4005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2012/1 (Sheldrick, 2012)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       Trapezoid
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.393
_exptl_crystal_size_min          0.213
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.1222P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5846
_reflns_number_total             7200
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja403244w_si_004.cif
_cod_data_source_block           jb55tw411
_cod_database_code               4120142
#BEGIN Tags that were not found in dictionaries:
_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   0.433
_shelx_estimated_absorpt_t_max   0.632
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
V1 V 0.12888(4) 0.05668(2) 0.14497(3) 0.02424(17) Uani 1 1 d . .
O1 O -0.05989(17) -0.05353(9) -0.03984(12) 0.0326(5) Uani 1 1 d . .
O2 O 0.14515(16) -0.01848(9) 0.17506(11) 0.0293(4) Uani 1 1 d . .
Li1 Li 0.0508(5) -0.0528(3) 0.0654(3) 0.0383(12) Uani 1 1 d . .
N1 N 0.27050(19) 0.09502(11) 0.16550(13) 0.0269(5) Uani 1 1 d . .
H1 H 0.3180 0.0730 0.2070 0.032 Uiso 1 1 calc R U
N2 N 0.03158(19) 0.10204(11) 0.19503(13) 0.0278(5) Uani 1 1 d . .
H2 H 0.0003 0.1330 0.1586 0.033 Uiso 1 1 calc R U
C1 C 0.3275(2) 0.14482(12) 0.13971(16) 0.0265(6) Uani 1 1 d . .
C2 C 0.4441(2) 0.14919(13) 0.17706(17) 0.0276(6) Uani 1 1 d . .
C3 C 0.5002(3) 0.20165(14) 0.15578(19) 0.0336(6) Uani 1 1 d . .
H3 H 0.5780 0.2044 0.1811 0.040 Uiso 1 1 calc R U
C4 C 0.4463(3) 0.24948(14) 0.0993(2) 0.0362(7) Uani 1 1 d . .
H4 H 0.4854 0.2859 0.0882 0.043 Uiso 1 1 calc R U
C5 C 0.3338(3) 0.24315(14) 0.05933(19) 0.0342(6) Uani 1 1 d . .
H5 H 0.2964 0.2750 0.0186 0.041 Uiso 1 1 calc R U
C6 C 0.2741(2) 0.19155(13) 0.07707(17) 0.0286(6) Uani 1 1 d . .
C7 C 0.5105(2) 0.09768(13) 0.23438(16) 0.0273(6) Uani 1 1 d . .
C8 C 0.5672(2) 0.11067(14) 0.32310(17) 0.0297(6) Uani 1 1 d . .
C9 C 0.6348(2) 0.06352(14) 0.37272(18) 0.0335(7) Uani 1 1 d . .
H9 H 0.6718 0.0719 0.4328 0.040 Uiso 1 1 calc R U
C10 C 0.6503(2) 0.00459(14) 0.33782(17) 0.0325(6) Uani 1 1 d . .
C11 C 0.5933(3) -0.00765(14) 0.25041(18) 0.0336(6) Uani 1 1 d . .
H11 H 0.6022 -0.0481 0.2257 0.040 Uiso 1 1 calc R U
C12 C 0.5235(2) 0.03791(14) 0.19828(17) 0.0284(6) Uani 1 1 d . .
C13 C 0.5578(3) 0.17502(15) 0.3634(2) 0.0392(7) Uani 1 1 d . .
H13A H 0.5707 0.1699 0.4267 0.059 Uiso 1 1 calc R U
H13B H 0.4836 0.1925 0.3366 0.059 Uiso 1 1 calc R U
H13C H 0.6128 0.2045 0.3529 0.059 Uiso 1 1 calc R U
C14 C 0.7288(3) -0.04453(17) 0.3926(2) 0.0444(8) Uani 1 1 d . .
H14A H 0.7682 -0.0257 0.4497 0.067 Uiso 1 1 calc R U
H14B H 0.7822 -0.0575 0.3623 0.067 Uiso 1 1 calc R U
H14C H 0.6871 -0.0822 0.4015 0.067 Uiso 1 1 calc R U
C15 C 0.4680(3) 0.02320(15) 0.10274(17) 0.0358(7) Uani 1 1 d . .
H15A H 0.4966 -0.0175 0.0873 0.054 Uiso 1 1 calc R U
H15B H 0.4833 0.0579 0.0664 0.054 Uiso 1 1 calc R U
H15C H 0.3881 0.0196 0.0925 0.054 Uiso 1 1 calc R U
C16 C 0.1562(2) 0.18575(12) 0.02215(17) 0.0278(6) Uani 1 1 d . .
C17 C 0.1335(2) 0.15773(13) -0.06137(18) 0.0306(6) Uani 1 1 d . .
C18 C 0.0249(3) 0.15601(14) -0.11577(17) 0.0330(6) Uani 1 1 d . .
H18 H 0.0161 0.1586 -0.1801 0.040 Uiso 1 1 calc R U
C19 C -0.0619(3) 0.18160(14) -0.08993(18) 0.0336(6) Uani 1 1 d . .
C20 C -0.0376(2) 0.20872(13) -0.00606(18) 0.0319(6) Uani 1 1 d . .
H20 H -0.0962 0.2251 0.0135 0.038 Uiso 1 1 calc R U
C21 C 0.0706(2) 0.21225(13) 0.04964(17) 0.0285(6) Uani 1 1 d . .
C22 C 0.2248(3) 0.12979(15) -0.0925(2) 0.0392(7) Uani 1 1 d . .
H22A H 0.2749 0.1642 -0.0984 0.059 Uiso 1 1 calc R U
H22B H 0.1931 0.1089 -0.1496 0.059 Uiso 1 1 calc R U
H22C H 0.2659 0.0980 -0.0499 0.059 Uiso 1 1 calc R U
C23 C -0.1773(3) 0.18320(16) -0.1525(2) 0.0434(8) Uani 1 1 d . .
H23A H -0.1814 0.2155 -0.1980 0.065 Uiso 1 1 calc R U
H23B H -0.2296 0.1942 -0.1202 0.065 Uiso 1 1 calc R U
H23C H -0.1959 0.1409 -0.1799 0.065 Uiso 1 1 calc R U
C24 C 0.0955(3) 0.24519(13) 0.13767(18) 0.0326(6) Uani 1 1 d . .
H24A H 0.1288 0.2143 0.1844 0.049 Uiso 1 1 calc R U
H24B H 0.0268 0.2619 0.1456 0.049 Uiso 1 1 calc R U
H24C H 0.1470 0.2807 0.1402 0.049 Uiso 1 1 calc R U
C25 C -0.0093(2) 0.10515(13) 0.26711(16) 0.0264(6) Uani 1 1 d . .
C26 C -0.1103(2) 0.13685(13) 0.25917(17) 0.0289(6) Uani 1 1 d . .
C27 C -0.1485(2) 0.14239(14) 0.33195(18) 0.0312(6) Uani 1 1 d . .
H27 H -0.2158 0.1645 0.3264 0.037 Uiso 1 1 calc R U
C28 C -0.0907(2) 0.11631(15) 0.41246(17) 0.0349(7) Uani 1 1 d . .
H28 H -0.1172 0.1210 0.4619 0.042 Uiso 1 1 calc R U
C29 C 0.0062(2) 0.08334(14) 0.41946(17) 0.0311(6) Uani 1 1 d . .
H29 H 0.0453 0.0646 0.4742 0.037 Uiso 1 1 calc R U
C30 C 0.0482(2) 0.07677(14) 0.34799(17) 0.0285(6) Uani 1 1 d . .
C31 C -0.1827(2) 0.16138(13) 0.17242(17) 0.0282(6) Uani 1 1 d . .
C32 C -0.2034(2) 0.22734(14) 0.15804(18) 0.0303(6) Uani 1 1 d . .
C33 C -0.2785(2) 0.24800(14) 0.07954(19) 0.0325(6) Uani 1 1 d . .
H33 H -0.2922 0.2927 0.0701 0.039 Uiso 1 1 calc R U
C34 C -0.3336(2) 0.20479(15) 0.01493(18) 0.0337(6) Uani 1 1 d . .
C35 C -0.3117(2) 0.14009(14) 0.02983(18) 0.0339(6) Uani 1 1 d . .
H35 H -0.3485 0.1102 -0.0141 0.041 Uiso 1 1 calc R U
C36 C -0.2371(2) 0.11692(14) 0.10740(17) 0.0309(6) Uani 1 1 d . .
C37 C -0.1483(3) 0.27664(15) 0.22610(19) 0.0379(7) Uani 1 1 d . .
H37A H -0.1947 0.2850 0.2643 0.057 Uiso 1 1 calc R U
H37B H -0.1381 0.3166 0.1969 0.057 Uiso 1 1 calc R U
H37C H -0.0763 0.2604 0.2614 0.057 Uiso 1 1 calc R U
C38 C -0.4202(3) 0.22666(16) -0.0671(2) 0.0416(7) Uani 1 1 d . .
H38A H -0.4935 0.2144 -0.0638 0.062 Uiso 1 1 calc R U
H38B H -0.4069 0.2063 -0.1185 0.062 Uiso 1 1 calc R U
H38C H -0.4166 0.2735 -0.0723 0.062 Uiso 1 1 calc R U
C39 C -0.2209(3) 0.04574(14) 0.1198(2) 0.0368(7) Uani 1 1 d . .
H39A H -0.2784 0.0232 0.0745 0.055 Uiso 1 1 calc R U
H39B H -0.2257 0.0337 0.1779 0.055 Uiso 1 1 calc R U
H39C H -0.1481 0.0339 0.1150 0.055 Uiso 1 1 calc R U
C40 C 0.1499(2) 0.03742(14) 0.35959(16) 0.0281(6) Uani 1 1 d . .
C41 C 0.1418(2) -0.02995(14) 0.36061(15) 0.0284(6) Uani 1 1 d . .
C42 C 0.2357(3) -0.06728(14) 0.37446(17) 0.0312(6) Uani 1 1 d . .
H42 H 0.2296 -0.1128 0.3754 0.037 Uiso 1 1 calc R U
C43 C 0.3392(2) -0.03923(14) 0.38711(17) 0.0318(6) Uani 1 1 d . .
C44 C 0.3458(2) 0.02756(14) 0.38542(17) 0.0316(6) Uani 1 1 d . .
H44 H 0.4157 0.0471 0.3931 0.038 Uiso 1 1 calc R U
C45 C 0.2534(2) 0.06654(13) 0.37283(17) 0.0287(6) Uani 1 1 d . .
C46 C 0.0302(2) -0.06206(14) 0.34232(18) 0.0326(6) Uani 1 1 d . .
H46A H 0.0386 -0.1086 0.3372 0.049 Uiso 1 1 calc R U
H46B H -0.0197 -0.0453 0.2873 0.049 Uiso 1 1 calc R U
H46C H -0.0007 -0.0531 0.3906 0.049 Uiso 1 1 calc R U
C47 C 0.4412(3) -0.07996(16) 0.4011(2) 0.0411(7) Uani 1 1 d . .
H47A H 0.4389 -0.1157 0.4406 0.062 Uiso 1 1 calc R U
H47B H 0.5069 -0.0537 0.4271 0.062 Uiso 1 1 calc R U
H47C H 0.4441 -0.0971 0.3445 0.062 Uiso 1 1 calc R U
C48 C 0.2653(2) 0.13844(14) 0.37616(19) 0.0334(6) Uani 1 1 d . .
H48A H 0.3423 0.1499 0.3832 0.050 Uiso 1 1 calc R U
H48B H 0.2434 0.1552 0.4260 0.050 Uiso 1 1 calc R U
H48C H 0.2178 0.1571 0.3215 0.050 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 0.0181 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'
V V 0.0687 2.1097 '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'
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
O2 V1 O1 104.13(9) . 3
O2 V1 N1 108.73(10) . .
O1 V1 N1 112.37(9) 3 .
O2 V1 N2 113.10(9) . .
O1 V1 N2 103.43(10) 3 .
N1 V1 N2 114.55(10) . .
O2 V1 Li1 46.68(13) . .
O1 V1 Li1 57.89(13) 3 .
N1 V1 Li1 129.92(14) . .
N2 V1 Li1 115.43(14) . .
V1 O1 Li1 163.7(2) 3 .
V1 O1 Li1 83.99(16) 3 3
Li1 O1 Li1 95.2(2) . 3
V1 O2 Li1 95.58(18) . .
O1 Li1 O2 157.7(3) . .
O1 Li1 O1 84.8(2) . 3
O2 Li1 O1 75.60(19) . 3
O1 Li1 C18 91.4(2) . 3
O2 Li1 C18 102.3(2) . 3
O1 Li1 C18 156.4(3) 3 3
O1 Li1 V1 121.3(3) . .
O2 Li1 V1 37.74(11) . .
O1 Li1 V1 38.13(10) 3 .
C18 Li1 V1 133.4(2) 3 .
O1 Li1 C19 96.7(2) . 3
O2 Li1 C19 104.0(2) . 3
O1 Li1 C19 173.2(3) 3 3
C18 Li1 C19 30.40(11) 3 3
V1 Li1 C19 141.8(2) . 3
O1 Li1 Li1 47.73(16) . 3
O2 Li1 Li1 112.1(3) . 3
O1 Li1 Li1 37.09(13) 3 3
C18 Li1 Li1 134.1(3) 3 3
V1 Li1 Li1 74.3(2) . 3
C19 Li1 Li1 143.9(3) 3 3
C1 N1 V1 143.81(19) . .
C1 N1 H1 108.1 . .
V1 N1 H1 108.1 . .
C25 N2 V1 144.36(19) . .
C25 N2 H2 107.8 . .
V1 N2 H2 107.8 . .
N1 C1 C6 122.5(2) . .
N1 C1 C2 119.3(2) . .
C6 C1 C2 118.2(2) . .
C3 C2 C1 119.2(3) . .
C3 C2 C7 118.3(3) . .
C1 C2 C7 122.4(2) . .
C4 C3 C2 122.2(3) . .
C4 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
C3 C4 C5 118.3(3) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
C4 C5 C6 121.9(3) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C5 C6 C1 119.9(3) . .
C5 C6 C16 116.9(2) . .
C1 C6 C16 123.0(2) . .
C12 C7 C8 119.7(3) . .
C12 C7 C2 119.9(2) . .
C8 C7 C2 120.2(2) . .
C9 C8 C7 118.8(3) . .
C9 C8 C13 120.0(3) . .
C7 C8 C13 121.1(3) . .
C10 C9 C8 122.3(3) . .
C10 C9 H9 118.8 . .
C8 C9 H9 118.8 . .
C9 C10 C11 118.2(3) . .
C9 C10 C14 120.9(3) . .
C11 C10 C14 120.9(3) . .
C10 C11 C12 121.6(3) . .
C10 C11 H11 119.2 . .
C12 C11 H11 119.2 . .
C11 C12 C7 119.4(3) . .
C11 C12 C15 119.3(2) . .
C7 C12 C15 121.3(3) . .
C8 C13 H13A 109.5 . .
C8 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C8 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C10 C14 H14A 109.5 . .
C10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C21 C16 C17 120.1(3) . .
C21 C16 C6 121.2(2) . .
C17 C16 C6 118.5(2) . .
C18 C17 C16 119.2(3) . .
C18 C17 C22 119.9(3) . .
C16 C17 C22 120.8(3) . .
C19 C18 C17 121.9(3) . .
C19 C18 Li1 80.0(2) . 3
C17 C18 Li1 102.6(2) . 3
C19 C18 H18 115.2 . .
C17 C18 H18 115.2 . .
Li1 C18 H18 115.2 3 .
C18 C19 C20 118.0(3) . .
C18 C19 C23 120.7(3) . .
C20 C19 C23 121.2(3) . .
C18 C19 Li1 69.6(2) . 3
C20 C19 Li1 105.9(2) . 3
C23 C19 Li1 96.7(2) . 3
C21 C20 C19 121.6(3) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C20 C21 C16 119.1(2) . .
C20 C21 C24 120.6(2) . .
C16 C21 C24 120.2(3) . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C23 H23A 109.5 . .
C19 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C19 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N2 C25 C30 121.1(2) . .
N2 C25 C26 119.8(2) . .
C30 C25 C26 119.1(2) . .
C27 C26 C25 119.7(2) . .
C27 C26 C31 118.2(3) . .
C25 C26 C31 122.0(2) . .
C28 C27 C26 121.5(3) . .
C28 C27 H27 119.3 . .
C26 C27 H27 119.3 . .
C29 C28 C27 118.8(2) . .
C29 C28 H28 120.6 . .
C27 C28 H28 120.6 . .
C28 C29 C30 121.8(3) . .
C28 C29 H29 119.1 . .
C30 C29 H29 119.1 . .
C29 C30 C25 119.0(3) . .
C29 C30 C40 118.5(2) . .
C25 C30 C40 122.5(2) . .
C32 C31 C36 119.7(2) . .
C32 C31 C26 121.1(2) . .
C36 C31 C26 119.1(2) . .
C33 C32 C31 119.5(3) . .
C33 C32 C37 118.9(3) . .
C31 C32 C37 121.6(3) . .
C34 C33 C32 121.6(3) . .
C34 C33 H33 119.2 . .
C32 C33 H33 119.2 . .
C35 C34 C33 118.2(3) . .
C35 C34 C38 120.1(3) . .
C33 C34 C38 121.6(3) . .
C34 C35 C36 122.4(3) . .
C34 C35 H35 118.8 . .
C36 C35 H35 118.8 . .
C35 C36 C31 118.6(3) . .
C35 C36 C39 119.1(3) . .
C31 C36 C39 122.3(3) . .
C32 C37 H37A 109.5 . .
C32 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C32 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C34 C38 H38A 109.5 . .
C34 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C34 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C45 C40 C41 119.8(3) . .
C45 C40 C30 121.1(3) . .
C41 C40 C30 119.0(2) . .
C42 C41 C40 119.9(3) . .
C42 C41 C46 119.6(3) . .
C40 C41 C46 120.4(2) . .
C41 C42 C43 121.1(3) . .
C41 C42 H42 119.5 . .
C43 C42 H42 119.5 . .
C44 C43 C42 118.2(3) . .
C44 C43 C47 120.7(3) . .
C42 C43 C47 121.0(3) . .
C45 C44 C43 122.2(3) . .
C45 C44 H44 118.9 . .
C43 C44 H44 118.9 . .
C44 C45 C40 118.7(3) . .
C44 C45 C48 120.3(3) . .
C40 C45 C48 121.0(3) . .
C41 C46 H46A 109.5 . .
C41 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C41 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C43 C47 H47A 109.5 . .
C43 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C43 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O2 1.6307(19) .
V1 O1 1.6462(19) 3
V1 N1 1.902(2) .
V1 N2 1.907(2) .
V1 Li1 2.652(5) .
O1 V1 1.646(2) 3
O1 Li1 1.840(6) .
O1 Li1 2.258(6) 3
O2 Li1 1.938(6) .
Li1 O1 2.258(6) 3
Li1 C18 2.576(6) 3
Li1 C19 2.706(6) 3
Li1 Li1 3.039(11) 3
N1 C1 1.394(3) .
N1 H1 0.8800 .
N2 C25 1.396(3) .
N2 H2 0.8800 .
C1 C6 1.414(4) .
C1 C2 1.423(4) .
C2 C3 1.398(4) .
C2 C7 1.495(4) .
C3 C4 1.379(4) .
C3 H3 0.9500 .
C4 C5 1.385(4) .
C4 H4 0.9500 .
C5 C6 1.391(4) .
C5 H5 0.9500 .
C6 C16 1.496(4) .
C7 C12 1.401(4) .
C7 C8 1.410(4) .
C8 C9 1.385(4) .
C8 C13 1.505(4) .
C9 C10 1.384(4) .
C9 H9 0.9500 .
C10 C11 1.390(4) .
C10 C14 1.511(4) .
C11 C12 1.391(4) .
C11 H11 0.9500 .
C12 C15 1.508(4) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.399(4) .
C16 C17 1.403(4) .
C17 C18 1.393(4) .
C17 C22 1.506(4) .
C18 C19 1.391(4) .
C18 Li1 2.576(6) 3
C18 H18 1.0000 .
C19 C20 1.399(4) .
C19 C23 1.507(4) .
C19 Li1 2.706(6) 3
C20 C21 1.398(4) .
C20 H20 0.9500 .
C21 C24 1.509(4) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C30 1.409(4) .
C25 C26 1.412(4) .
C26 C27 1.389(4) .
C26 C31 1.504(4) .
C27 C28 1.386(4) .
C27 H27 0.9500 .
C28 C29 1.382(4) .
C28 H28 0.9500 .
C29 C30 1.402(4) .
C29 H29 0.9500 .
C30 C40 1.492(4) .
C31 C32 1.403(4) .
C31 C36 1.408(4) .
C32 C33 1.396(4) .
C32 C37 1.506(4) .
C33 C34 1.390(4) .
C33 H33 0.9500 .
C34 C35 1.381(4) .
C34 C38 1.507(4) .
C35 C36 1.401(4) .
C35 H35 0.9500 .
C36 C39 1.500(4) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C45 1.403(4) .
C40 C41 1.406(4) .
C41 C42 1.383(4) .
C41 C46 1.513(4) .
C42 C43 1.396(4) .
C42 H42 0.9500 .
C43 C44 1.393(4) .
C43 C47 1.506(4) .
C44 C45 1.390(4) .
C44 H44 0.9500 .
C45 C48 1.503(4) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
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_4
O1 V1 O2 Li1 -7.7(2) 3 .
N1 V1 O2 Li1 -127.71(18) . .
N2 V1 O2 Li1 103.85(19) . .
V1 O1 Li1 O2 114.8(9) 3 .
Li1 O1 Li1 O2 28.5(8) 3 .
V1 O1 Li1 O1 86.3(7) 3 3
Li1 O1 Li1 O1 0.000(0) 3 3
V1 O1 Li1 C18 -117.0(7) 3 3
Li1 O1 Li1 C18 156.7(3) 3 3
V1 O1 Li1 V1 98.0(7) 3 .
Li1 O1 Li1 V1 11.73(15) 3 .
V1 O1 Li1 C19 -87.0(7) 3 3
Li1 O1 Li1 C19 -173.3(3) 3 3
V1 O1 Li1 Li1 86.3(7) 3 3
V1 N1 C1 C6 3.5(4) . .
V1 N1 C1 C2 -176.3(2) . .
N1 C1 C2 C3 -175.6(2) . .
C6 C1 C2 C3 4.7(4) . .
N1 C1 C2 C7 8.1(4) . .
C6 C1 C2 C7 -171.6(2) . .
C1 C2 C3 C4 -0.2(4) . .
C7 C2 C3 C4 176.2(2) . .
C2 C3 C4 C5 -3.4(4) . .
C3 C4 C5 C6 2.4(4) . .
C4 C5 C6 C1 2.1(4) . .
C4 C5 C6 C16 -172.9(3) . .
N1 C1 C6 C5 174.6(2) . .
C2 C1 C6 C5 -5.6(4) . .
N1 C1 C6 C16 -10.6(4) . .
C2 C1 C6 C16 169.1(2) . .
C3 C2 C7 C12 -107.2(3) . .
C1 C2 C7 C12 69.1(3) . .
C3 C2 C7 C8 67.7(3) . .
C1 C2 C7 C8 -116.0(3) . .
C12 C7 C8 C9 -0.2(4) . .
C2 C7 C8 C9 -175.1(2) . .
C12 C7 C8 C13 178.2(2) . .
C2 C7 C8 C13 3.3(4) . .
C7 C8 C9 C10 1.3(4) . .
C13 C8 C9 C10 -177.1(3) . .
C8 C9 C10 C11 -1.7(4) . .
C8 C9 C10 C14 177.0(3) . .
C9 C10 C11 C12 0.9(4) . .
C14 C10 C11 C12 -177.8(3) . .
C10 C11 C12 C7 0.2(4) . .
C10 C11 C12 C15 177.1(3) . .
C8 C7 C12 C11 -0.6(4) . .
C2 C7 C12 C11 174.3(2) . .
C8 C7 C12 C15 -177.4(3) . .
C2 C7 C12 C15 -2.5(4) . .
C5 C6 C16 C21 -93.4(3) . .
C1 C6 C16 C21 91.7(3) . .
C5 C6 C16 C17 81.3(3) . .
C1 C6 C16 C17 -93.6(3) . .
C21 C16 C17 C18 -0.8(4) . .
C6 C16 C17 C18 -175.6(2) . .
C21 C16 C17 C22 179.1(3) . .
C6 C16 C17 C22 4.3(4) . .
C16 C17 C18 C19 0.3(4) . .
C22 C17 C18 C19 -179.6(3) . .
C16 C17 C18 Li1 -85.6(3) . 3
C22 C17 C18 Li1 94.5(3) . 3
C17 C18 C19 C20 -1.0(4) . .
Li1 C18 C19 C20 97.7(3) 3 .
C17 C18 C19 C23 175.7(3) . .
Li1 C18 C19 C23 -85.6(3) 3 .
C17 C18 C19 Li1 -98.7(3) . 3
C18 C19 C20 C21 2.1(4) . .
C23 C19 C20 C21 -174.6(3) . .
Li1 C19 C20 C21 77.1(3) 3 .
C19 C20 C21 C16 -2.6(4) . .
C19 C20 C21 C24 176.4(2) . .
C17 C16 C21 C20 1.8(4) . .
C6 C16 C21 C20 176.5(2) . .
C17 C16 C21 C24 -177.1(2) . .
C6 C16 C21 C24 -2.5(4) . .
V1 N2 C25 C30 20.6(5) . .
V1 N2 C25 C26 -159.0(3) . .
N2 C25 C26 C27 -177.2(3) . .
C30 C25 C26 C27 3.2(4) . .
N2 C25 C26 C31 7.0(4) . .
C30 C25 C26 C31 -172.7(3) . .
C25 C26 C27 C28 -1.3(4) . .
C31 C26 C27 C28 174.8(3) . .
C26 C27 C28 C29 -1.0(5) . .
C27 C28 C29 C30 1.3(5) . .
C28 C29 C30 C25 0.7(4) . .
C28 C29 C30 C40 -176.7(3) . .
N2 C25 C30 C29 177.5(3) . .
C26 C25 C30 C29 -2.9(4) . .
N2 C25 C30 C40 -5.3(4) . .
C26 C25 C30 C40 174.4(3) . .
C27 C26 C31 C32 68.0(4) . .
C25 C26 C31 C32 -116.1(3) . .
C27 C26 C31 C36 -106.9(3) . .
C25 C26 C31 C36 69.0(4) . .
C36 C31 C32 C33 0.4(4) . .
C26 C31 C32 C33 -174.5(2) . .
C36 C31 C32 C37 179.2(3) . .
C26 C31 C32 C37 4.3(4) . .
C31 C32 C33 C34 0.1(4) . .
C37 C32 C33 C34 -178.7(3) . .
C32 C33 C34 C35 -0.5(4) . .
C32 C33 C34 C38 175.8(3) . .
C33 C34 C35 C36 0.5(4) . .
C38 C34 C35 C36 -175.9(3) . .
C34 C35 C36 C31 0.0(4) . .
C34 C35 C36 C39 177.9(3) . .
C32 C31 C36 C35 -0.5(4) . .
C26 C31 C36 C35 174.5(2) . .
C32 C31 C36 C39 -178.2(3) . .
C26 C31 C36 C39 -3.2(4) . .
C29 C30 C40 C45 -101.8(3) . .
C25 C30 C40 C45 80.9(3) . .
C29 C30 C40 C41 75.7(3) . .
C25 C30 C40 C41 -101.6(3) . .
C45 C40 C41 C42 -0.1(3) . .
C30 C40 C41 C42 -177.7(2) . .
C45 C40 C41 C46 -177.2(2) . .
C30 C40 C41 C46 5.3(3) . .
C40 C41 C42 C43 -0.3(4) . .
C46 C41 C42 C43 176.7(2) . .
C41 C42 C43 C44 0.0(4) . .
C41 C42 C43 C47 -179.2(2) . .
C42 C43 C44 C45 0.9(4) . .
C47 C43 C44 C45 -179.9(3) . .
C43 C44 C45 C40 -1.3(4) . .
C43 C44 C45 C48 176.8(2) . .
C41 C40 C45 C44 1.0(4) . .
C30 C40 C45 C44 178.4(2) . .
C41 C40 C45 C48 -177.2(2) . .
C30 C40 C45 C48 0.3(4) . .
