#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:32:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179924 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/19/7021939.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_7021939
loop_
_publ_author_name
'Stokes, Francesca A.'
'Vincent, Mark A.'
'Hillier, Ian H.'
'Ronson, Tanya K.'
'Steiner, Alexander'
'Wheatley, Andrew E. H.'
'Wood, Paul T.'
'Wright, Dominic S.'
_publ_section_title
;
 Reactions of Cp2M (M = Ni, V) with dilithium diamido-aryl reagents;
 retention and oxidation of the transition metal ions.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13923
_journal_page_last               13930
_journal_paper_doi               10.1039/c3dt51632f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C54 H66 Li3 N6 O6 V, 2(C4 H8 O)'
_chemical_formula_sum            'C62 H82 Li3 N6 O8 V'
_chemical_formula_weight         1111.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 119.140(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.7117(6)
_cell_length_b                   14.1550(4)
_cell_length_c                   18.9518(6)
_cell_measurement_temperature    150(2)
_cell_volume                     6024.5(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21086
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6087
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1078P)²+4.0268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2060
_reflns_number_gt                3812
_reflns_number_total             6087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51632f.txt
_cod_data_source_block           dw1245
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7021939
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.0000 0.26760(5) 0.2500 0.0332(2) Uani 1 2 d S . .
O1 O -0.14461(10) 0.46133(17) 0.16598(13) 0.0466(6) Uani 1 1 d . . .
O2 O -0.13393(9) 0.37439(18) 0.31077(13) 0.0460(6) Uani 1 1 d . . .
O3 O -0.06445(11) -0.01800(18) 0.19575(15) 0.0508(6) Uani 1 1 d . . .
Li1 Li -0.0953(2) 0.3682(4) 0.2446(3) 0.0411(13) Uani 1 1 d . . .
Li2 Li 0.0000 0.0739(6) 0.2500 0.050(2) Uani 1 2 d S . .
N1 N -0.00191(11) 0.37610(18) 0.32068(15) 0.0346(6) Uani 1 1 d . . .
N2 N -0.08998(11) 0.24630(18) 0.18400(16) 0.0363(6) Uani 1 1 d . . .
N3 N -0.00746(12) 0.16937(19) 0.32720(17) 0.0401(7) Uani 1 1 d . . .
C1 C 0.00547(12) 0.4725(2) 0.32040(18) 0.0351(7) Uani 1 1 d . . .
C2 C 0.0000 0.5219(3) 0.2500 0.0350(10) Uani 1 2 d S . .
C3 C 0.0000 0.6228(3) 0.2500 0.0414(11) Uani 1 2 d S . .
C4 C 0.00900(14) 0.6729(2) 0.3198(2) 0.0461(9) Uani 1 1 d . . .
H4A H 0.0091 0.7400 0.3197 0.055 Uiso 1 1 calc R . .
C5 C 0.01748(14) 0.6252(3) 0.3874(2) 0.0457(9) Uani 1 1 d . . .
H5A H 0.0245 0.6594 0.4343 0.055 Uiso 1 1 calc R . .
C6 C 0.01586(14) 0.5274(2) 0.3879(2) 0.0409(8) Uani 1 1 d . . .
H6A H 0.0220 0.4962 0.4357 0.049 Uiso 1 1 calc R . .
C7 C -0.17093(16) 0.4515(3) 0.0802(2) 0.0538(10) Uani 1 1 d . . .
H7A H -0.1888 0.3880 0.0626 0.065 Uiso 1 1 calc R . .
H7B H -0.1409 0.4612 0.0625 0.065 Uiso 1 1 calc R . .
C8 C -0.21806(18) 0.5271(3) 0.0464(2) 0.0639(11) Uani 1 1 d . . .
H8A H -0.2262 0.5471 -0.0081 0.077 Uiso 1 1 calc R . .
H8B H -0.2556 0.5054 0.0436 0.077 Uiso 1 1 calc R . .
C9 C -0.1901(2) 0.6052(3) 0.1067(3) 0.0762(13) Uani 1 1 d . . .
H9A H -0.2209 0.6459 0.1082 0.091 Uiso 1 1 calc R . .
H9B H -0.1642 0.6448 0.0935 0.091 Uiso 1 1 calc R . .
C10 C -0.15426(16) 0.5553(3) 0.1856(2) 0.0538(10) Uani 1 1 d . . .
H10A H -0.1158 0.5879 0.2186 0.065 Uiso 1 1 calc R . .
H10B H -0.1762 0.5536 0.2164 0.065 Uiso 1 1 calc R . .
C11 C -0.19633(14) 0.3527(3) 0.2764(2) 0.0468(9) Uani 1 1 d . . .
H11A H -0.2067 0.2965 0.2410 0.056 Uiso 1 1 calc R . .
H11B H -0.2209 0.4066 0.2441 0.056 Uiso 1 1 calc R . .
C12 C -0.20666(18) 0.3337(4) 0.3465(3) 0.0694(12) Uani 1 1 d . . .
H12A H -0.2432 0.3658 0.3389 0.083 Uiso 1 1 calc R . .
H12B H -0.2106 0.2650 0.3527 0.083 Uiso 1 1 calc R . .
C13 C -0.1536(2) 0.3720(6) 0.4174(3) 0.115(2) Uani 1 1 d . . .
H13A H -0.1605 0.4382 0.4276 0.138 Uiso 1 1 calc R . .
H13B H -0.1438 0.3339 0.4661 0.138 Uiso 1 1 calc R . .
C14 C -0.10574(17) 0.3668(3) 0.3972(2) 0.0590(11) Uani 1 1 d . . .
H14A H -0.0771 0.4191 0.4232 0.071 Uiso 1 1 calc R . .
H14B H -0.0842 0.3060 0.4156 0.071 Uiso 1 1 calc R . .
C15 C -0.13078(14) 0.1909(2) 0.1932(2) 0.0384(8) Uani 1 1 d . . .
C16 C -0.18852(15) 0.1785(3) 0.1284(2) 0.0479(9) Uani 1 1 d . . .
H16A H -0.1976 0.2021 0.0767 0.057 Uiso 1 1 calc R . .
C17 C -0.23276(16) 0.1330(3) 0.1371(3) 0.0542(10) Uani 1 1 d . . .
H17A H -0.2713 0.1253 0.0917 0.065 Uiso 1 1 calc R . .
C18 C -0.22122(17) 0.0997(3) 0.2100(3) 0.0645(12) Uani 1 1 d . . .
H18A H -0.2526 0.0719 0.2158 0.077 Uiso 1 1 calc R . .
C19 C -0.16336(17) 0.1050(3) 0.2784(3) 0.0540(10) Uani 1 1 d . . .
C20 C -0.1513(2) 0.0677(3) 0.3535(3) 0.0753(14) Uani 1 1 d . . .
H20A H -0.1825 0.0404 0.3598 0.090 Uiso 1 1 calc R . .
C21 C -0.0949(2) 0.0706(3) 0.4176(3) 0.0763(14) Uani 1 1 d . . .
H21A H -0.0877 0.0478 0.4687 0.092 Uiso 1 1 calc R . .
C22 C -0.04740(19) 0.1066(3) 0.4092(3) 0.0588(10) Uani 1 1 d . . .
H22A H -0.0084 0.1059 0.4544 0.071 Uiso 1 1 calc R . .
C23 C -0.05606(16) 0.1432(2) 0.3363(2) 0.0449(8) Uani 1 1 d . . .
C24 C -0.11599(15) 0.1486(2) 0.2694(2) 0.0446(9) Uani 1 1 d . . .
C25 C -0.08041(18) -0.0829(3) 0.2397(2) 0.0550(10) Uani 1 1 d . . .
H25A H -0.0962 -0.0485 0.2707 0.066 Uiso 1 1 calc R . .
H25B H -0.0452 -0.1199 0.2779 0.066 Uiso 1 1 calc R . .
C26 C -0.1268(2) -0.1466(5) 0.1792(4) 0.107(2) Uani 1 1 d . . .
H26A H -0.1659 -0.1346 0.1759 0.129 Uiso 1 1 calc R . .
H26B H -0.1159 -0.2136 0.1938 0.129 Uiso 1 1 calc R . .
C27 C -0.1291(2) -0.1237(4) 0.1004(3) 0.0886(17) Uani 1 1 d . . .
H27A H -0.1705 -0.1265 0.0551 0.106 Uiso 1 1 calc R . .
H27B H -0.1040 -0.1678 0.0894 0.106 Uiso 1 1 calc R . .
C28 C -0.1051(3) -0.0250(4) 0.1132(3) 0.0936(18) Uani 1 1 d . . .
H28A H -0.0850 -0.0134 0.0807 0.112 Uiso 1 1 calc R . .
H28B H -0.1376 0.0217 0.0974 0.112 Uiso 1 1 calc R . .
O51 O 0.1179(3) 0.2345(5) 0.5029(4) 0.0587(6) Uiso 0.465(6) 1 d PD A 1
C52 C 0.1538(6) 0.1720(9) 0.5615(8) 0.0587(6) Uiso 0.465(6) 1 d PD A 1
H52A H 0.1940 0.1723 0.5666 0.070 Uiso 0.465(6) 1 calc PR A 1
H52B H 0.1373 0.1075 0.5463 0.070 Uiso 0.465(6) 1 calc PR A 1
C53 C 0.1582(4) 0.1994(7) 0.6421(5) 0.0587(6) Uiso 0.465(6) 1 d PD A 1
H53A H 0.1432 0.1476 0.6623 0.070 Uiso 0.465(6) 1 calc PR A 1
H53B H 0.2002 0.2123 0.6827 0.070 Uiso 0.465(6) 1 calc PR A 1
C54 C 0.1229(4) 0.2822(6) 0.6281(5) 0.0587(6) Uiso 0.465(6) 1 d PD A 1
H54A H 0.1479 0.3398 0.6464 0.070 Uiso 0.465(6) 1 calc PR A 1
H54B H 0.0986 0.2783 0.6555 0.070 Uiso 0.465(6) 1 calc PR A 1
C55 C 0.0820(4) 0.2810(7) 0.5323(5) 0.0587(6) Uiso 0.465(6) 1 d PD A 1
H55A H 0.0448 0.2455 0.5164 0.070 Uiso 0.465(6) 1 calc PR A 1
H55B H 0.0718 0.3461 0.5107 0.070 Uiso 0.465(6) 1 calc PR A 1
O51' O 0.1273(3) 0.2653(4) 0.5119(4) 0.0587(6) Uiso 0.535(6) 1 d PD A 2
C52' C 0.1601(5) 0.1830(8) 0.5629(7) 0.0587(6) Uiso 0.535(6) 1 d PD A 2
H52C H 0.2037 0.1925 0.5879 0.070 Uiso 0.535(6) 1 calc PR A 2
H52D H 0.1492 0.1242 0.5306 0.070 Uiso 0.535(6) 1 calc PR A 2
C53' C 0.1406(4) 0.1789(6) 0.6272(5) 0.0587(6) Uiso 0.535(6) 1 d PD A 2
H53C H 0.1324 0.1124 0.6349 0.070 Uiso 0.535(6) 1 calc PR A 2
H53D H 0.1734 0.2021 0.6792 0.070 Uiso 0.535(6) 1 calc PR A 2
C54' C 0.0941(3) 0.2285(6) 0.6074(5) 0.0587(6) Uiso 0.535(6) 1 d PD A 2
H54C H 0.0947 0.2565 0.6557 0.070 Uiso 0.535(6) 1 calc PR A 2
H54D H 0.0576 0.1900 0.5779 0.070 Uiso 0.535(6) 1 calc PR A 2
C55' C 0.0980(4) 0.3143(6) 0.5465(5) 0.0587(6) Uiso 0.535(6) 1 d PD A 2
H55C H 0.0579 0.3354 0.5051 0.070 Uiso 0.535(6) 1 calc PR A 2
H55D H 0.1214 0.3694 0.5781 0.070 Uiso 0.535(6) 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 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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'
Li Li -0.0003 0.0001 '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
N2 V1 N2 163.06(15) . 2
N2 V1 N1 97.46(10) . .
N2 V1 N1 95.19(10) 2 .
N2 V1 N1 95.19(10) . 2
N2 V1 N1 97.46(10) 2 2
N1 V1 N1 83.22(15) . 2
N2 V1 N3 86.33(10) . 2
N2 V1 N3 82.43(10) 2 2
N1 V1 N3 172.56(10) . 2
N1 V1 N3 90.08(10) 2 2
N2 V1 N3 82.43(10) . .
N2 V1 N3 86.34(10) 2 .
N1 V1 N3 90.08(10) . .
N1 V1 N3 172.56(10) 2 .
N3 V1 N3 96.78(15) 2 .
N2 V1 Li2 81.53(7) . .
N2 V1 Li2 81.53(7) 2 .
N1 V1 Li2 138.39(7) . .
N1 V1 Li2 138.39(7) 2 .
N3 V1 Li2 48.39(7) 2 .
N3 V1 Li2 48.39(7) . .
N2 V1 Li1 48.88(13) . .
N2 V1 Li1 143.89(13) 2 .
N1 V1 Li1 48.95(13) . .
N1 V1 Li1 83.92(14) 2 .
N3 V1 Li1 133.67(13) 2 .
N3 V1 Li1 89.24(14) . .
Li2 V1 Li1 120.66(12) . .
N2 V1 Li1 143.89(13) . 2
N2 V1 Li1 48.88(13) 2 2
N1 V1 Li1 83.92(14) . 2
N1 V1 Li1 48.95(13) 2 2
N3 V1 Li1 89.24(14) 2 2
N3 V1 Li1 133.67(13) . 2
Li2 V1 Li1 120.66(12) . 2
Li1 V1 Li1 118.7(2) . 2
C7 O1 C10 109.8(3) . .
C7 O1 Li1 125.4(3) . .
C10 O1 Li1 124.4(3) . .
C14 O2 C11 109.4(3) . .
C14 O2 Li1 126.8(3) . .
C11 O2 Li1 120.4(2) . .
C28 O3 C25 109.7(3) . .
C28 O3 Li2 127.9(3) . .
C25 O3 Li2 122.1(2) . .
O1 Li1 O2 96.7(2) . .
O1 Li1 N2 109.3(3) . .
O2 Li1 N2 125.2(3) . .
O1 Li1 N1 126.2(3) . .
O2 Li1 N1 109.0(3) . .
N2 Li1 N1 93.5(2) . .
O1 Li1 C15 112.2(3) . .
O2 Li1 C15 94.9(2) . .
N2 Li1 C15 30.75(12) . .
N1 Li1 C15 111.7(2) . .
O1 Li1 C1 97.8(2) . .
O2 Li1 C1 106.9(2) . .
N2 Li1 C1 115.8(2) . .
N1 Li1 C1 30.15(12) . .
C15 Li1 C1 140.4(2) . .
O1 Li1 V1 127.7(2) . .
O2 Li1 V1 135.6(3) . .
N2 Li1 V1 46.85(12) . .
N1 Li1 V1 47.04(12) . .
C15 Li1 V1 70.98(15) . .
C1 Li1 V1 70.31(14) . .
O3 Li2 O3 96.7(4) . 2
O3 Li2 N3 117.33(10) . .
O3 Li2 N3 114.14(10) 2 .
O3 Li2 N3 114.14(10) . 2
O3 Li2 N3 117.33(10) 2 2
N3 Li2 N3 98.4(4) . 2
O3 Li2 V1 131.6(2) . .
O3 Li2 V1 131.6(2) 2 .
N3 Li2 V1 49.21(19) . .
N3 Li2 V1 49.21(19) 2 .
C1 N1 V1 133.7(2) . .
C1 N1 Li1 99.4(2) . .
V1 N1 Li1 84.01(17) . .
C15 N2 V1 134.9(2) . .
C15 N2 Li1 98.1(2) . .
V1 N2 Li1 84.27(17) . .
C23 N3 Li2 108.2(2) . .
C23 N3 V1 131.1(2) . .
Li2 N3 V1 82.4(2) . .
N1 C1 C6 120.6(3) . .
N1 C1 C2 121.9(3) . .
C6 C1 C2 117.4(3) . .
N1 C1 Li1 50.49(18) . .
C6 C1 Li1 119.5(2) . .
C2 C1 Li1 97.8(2) . .
C3 C2 C1 118.8(2) . .
C3 C2 C1 118.8(2) . 2
C1 C2 C1 122.4(4) . 2
C4 C3 C4 119.9(5) . 2
C4 C3 C2 120.0(2) . .
C4 C3 C2 120.0(2) 2 .
C5 C4 C3 120.4(3) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
C4 C5 C6 120.6(3) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C5 C6 C1 122.6(3) . .
C5 C6 H6A 118.7 . .
C1 C6 H6A 118.7 . .
O1 C7 C8 104.5(3) . .
O1 C7 H7A 110.8 . .
C8 C7 H7A 110.8 . .
O1 C7 H7B 110.8 . .
C8 C7 H7B 110.8 . .
H7A C7 H7B 108.9 . .
C9 C8 C7 102.3(3) . .
C9 C8 H8A 111.3 . .
C7 C8 H8A 111.3 . .
C9 C8 H8B 111.3 . .
C7 C8 H8B 111.3 . .
H8A C8 H8B 109.2 . .
C8 C9 C10 104.3(4) . .
C8 C9 H9A 110.9 . .
C10 C9 H9A 110.9 . .
C8 C9 H9B 110.9 . .
C10 C9 H9B 110.9 . .
H9A C9 H9B 108.9 . .
O1 C10 C9 106.2(3) . .
O1 C10 H10A 110.5 . .
C9 C10 H10A 110.5 . .
O1 C10 H10B 110.5 . .
C9 C10 H10B 110.5 . .
H10A C10 H10B 108.7 . .
O2 C11 C12 106.0(3) . .
O2 C11 H11A 110.5 . .
C12 C11 H11A 110.5 . .
O2 C11 H11B 110.5 . .
C12 C11 H11B 110.5 . .
H11A C11 H11B 108.7 . .
C13 C12 C11 104.9(3) . .
C13 C12 H12A 110.8 . .
C11 C12 H12A 110.8 . .
C13 C12 H12B 110.8 . .
C11 C12 H12B 110.8 . .
H12A C12 H12B 108.8 . .
C14 C13 C12 105.5(4) . .
C14 C13 H13A 110.6 . .
C12 C13 H13A 110.6 . .
C14 C13 H13B 110.6 . .
C12 C13 H13B 110.6 . .
H13A C13 H13B 108.8 . .
O2 C14 C13 105.9(3) . .
O2 C14 H14A 110.6 . .
C13 C14 H14A 110.6 . .
O2 C14 H14B 110.6 . .
C13 C14 H14B 110.6 . .
H14A C14 H14B 108.7 . .
N2 C15 C16 120.3(3) . .
N2 C15 C24 121.1(3) . .
C16 C15 C24 118.5(3) . .
N2 C15 Li1 51.19(18) . .
C16 C15 Li1 117.6(3) . .
C24 C15 Li1 98.5(2) . .
C17 C16 C15 122.4(4) . .
C17 C16 H16A 118.8 . .
C15 C16 H16A 118.8 . .
C18 C17 C16 120.0(4) . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C17 C18 C19 121.8(3) . .
C17 C18 H18A 119.1 . .
C19 C18 H18A 119.1 . .
C20 C19 C18 121.4(4) . .
C20 C19 C24 119.8(4) . .
C18 C19 C24 118.8(4) . .
C21 C20 C19 120.4(4) . .
C21 C20 H20A 119.8 . .
C19 C20 H20A 119.8 . .
C20 C21 C22 121.1(4) . .
C20 C21 H21A 119.5 . .
C22 C21 H21A 119.5 . .
C23 C22 C21 121.5(4) . .
C23 C22 H22A 119.3 . .
C21 C22 H22A 119.3 . .
C22 C23 N3 120.3(3) . .
C22 C23 C24 118.7(3) . .
N3 C23 C24 121.0(3) . .
C15 C24 C23 123.6(3) . .
C15 C24 C19 118.1(3) . .
C23 C24 C19 118.2(3) . .
O3 C25 C26 106.9(4) . .
O3 C25 H25A 110.3 . .
C26 C25 H25A 110.3 . .
O3 C25 H25B 110.3 . .
C26 C25 H25B 110.3 . .
H25A C25 H25B 108.6 . .
C25 C26 C27 105.3(4) . .
C25 C26 H26A 110.7 . .
C27 C26 H26A 110.7 . .
C25 C26 H26B 110.7 . .
C27 C26 H26B 110.7 . .
H26A C26 H26B 108.8 . .
C26 C27 C28 103.1(4) . .
C26 C27 H27A 111.1 . .
C28 C27 H27A 111.1 . .
C26 C27 H27B 111.1 . .
C28 C27 H27B 111.1 . .
H27A C27 H27B 109.1 . .
O3 C28 C27 105.7(4) . .
O3 C28 H28A 110.6 . .
C27 C28 H28A 110.6 . .
O3 C28 H28B 110.6 . .
C27 C28 H28B 110.6 . .
H28A C28 H28B 108.7 . .
C52 O51 C55 106.7(7) . .
O51 C52 C53 109.9(9) . .
O51 C52 H52A 109.7 . .
C53 C52 H52A 109.7 . .
O51 C52 H52B 109.7 . .
C53 C52 H52B 109.7 . .
H52A C52 H52B 108.2 . .
C54 C53 C52 107.0(7) . .
C54 C53 H53A 110.3 . .
C52 C53 H53A 110.3 . .
C54 C53 H53B 110.3 . .
C52 C53 H53B 110.3 . .
H53A C53 H53B 108.6 . .
C53 C54 C55 102.1(6) . .
C53 C54 H54A 111.3 . .
C55 C54 H54A 111.3 . .
C53 C54 H54B 111.3 . .
C55 C54 H54B 111.3 . .
H54A C54 H54B 109.2 . .
O51 C55 C54 104.6(6) . .
O51 C55 H55A 110.8 . .
C54 C55 H55A 110.8 . .
O51 C55 H55B 110.8 . .
C54 C55 H55B 110.8 . .
H55A C55 H55B 108.9 . .
C55' O51' C52' 110.4(6) . .
O51' C52' C53' 104.2(7) . .
O51' C52' H52C 110.9 . .
C53' C52' H52C 110.9 . .
O51' C52' H52D 110.9 . .
C53' C52' H52D 110.9 . .
H52C C52' H52D 108.9 . .
C54' C53' C52' 111.7(7) . .
C54' C53' H53C 109.3 . .
C52' C53' H53C 109.3 . .
C54' C53' H53D 109.3 . .
C52' C53' H53D 109.3 . .
H53C C53' H53D 107.9 . .
C53' C54' C55' 103.5(6) . .
C53' C54' H54C 111.1 . .
C55' C54' H54C 111.1 . .
C53' C54' H54D 111.1 . .
C55' C54' H54D 111.1 . .
H54C C54' H54D 109.0 . .
O51' C55' C54' 100.7(5) . .
O51' C55' H55C 111.6 . .
C54' C55' H55C 111.6 . .
O51' C55' H55D 111.6 . .
C54' C55' H55D 111.6 . .
H55C C55' H55D 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 N2 2.047(2) .
V1 N2 2.047(2) 2
V1 N1 2.054(3) .
V1 N1 2.054(3) 2
V1 N3 2.094(3) 2
V1 N3 2.094(3) .
V1 Li2 2.741(9) .
V1 Li1 2.792(5) .
V1 Li1 2.792(5) 2
O1 C7 1.432(4) .
O1 C10 1.435(4) .
O1 Li1 1.931(6) .
O2 C14 1.437(4) .
O2 C11 1.440(4) .
O2 Li1 1.945(6) .
O3 C28 1.399(5) .
O3 C25 1.427(4) .
O3 Li2 1.959(6) .
Li1 N2 2.113(6) .
Li1 N1 2.117(6) .
Li1 C15 2.685(7) .
Li1 C1 2.707(6) .
Li2 O3 1.959(6) 2
Li2 N3 2.068(6) .
Li2 N3 2.068(6) 2
N1 C1 1.378(4) .
N2 C15 1.387(4) .
N3 C23 1.393(4) .
C1 C6 1.407(4) .
C1 C2 1.451(4) .
C2 C3 1.428(7) .
C2 C1 1.451(4) 2
C3 C4 1.417(4) .
C3 C4 1.417(4) 2
C4 C5 1.368(5) .
C4 H4A 0.9500 .
C5 C6 1.384(5) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C8 1.507(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.498(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.498(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.500(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.475(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.457(6) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.403(5) .
C15 C24 1.434(5) .
C16 C17 1.385(5) .
C16 H16A 0.9500 .
C17 C18 1.349(6) .
C17 H17A 0.9500 .
C18 C19 1.422(6) .
C18 H18A 0.9500 .
C19 C20 1.403(6) .
C19 C24 1.448(5) .
C20 C21 1.365(7) .
C20 H20A 0.9500 .
C21 C22 1.401(6) .
C21 H21A 0.9500 .
C22 C23 1.387(5) .
C22 H22A 0.9500 .
C23 C24 1.444(5) .
C25 C26 1.490(6) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.500(7) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.500(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
O51 C52 1.367(13) .
O51 C55 1.447(10) .
C52 C53 1.526(13) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.427(11) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.594(10) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
O51' C55' 1.398(9) .
O51' C52' 1.486(12) .
C52' C53' 1.528(11) .
C52' H52C 0.9900 .
C52' H52D 0.9900 .
C53' C54' 1.275(9) .
C53' H53C 0.9900 .
C53' H53D 0.9900 .
C54' C55' 1.712(10) .
C54' H54C 0.9900 .
C54' H54D 0.9900 .
C55' H55C 0.9900 .
C55' H55D 0.9900 .
