# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        M.Zdilla
_publ_contact_author_address     
;
1901 N. 13th Street
Philadelphia
Pennsylvania
United States
19122
;

_publ_contact_author_email       mzdilla@temple.edu
loop_
_publ_author_name
S.Vaddypally
S.Kondaveeti
M.Zdilla

# Attachment '- SV_SK.cif'

data_1a
_database_code_depnum_ccdc_archive 'CCDC 817198'
#TrackingRef '- SV_SK.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
bis(diethyletherlithium) tris(N,N'diphenylhydrazido)manganate(IV)
;
_chemical_name_common            
;bis(diethyletherlithium)
tris(N,N'diphenylhydrazido)manganate(IV)
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H50 Li2 Mn N6 O2'
_chemical_formula_sum            'C44 H50 Li2 Mn N6 O2'
_chemical_formula_weight         763.72

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+3/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+3/2'
'-x, -y, -z'
'x, -y, z-3/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-3/2'

_cell_length_a                   11.9361(15)
_cell_length_b                   18.107(2)
_cell_length_c                   19.001(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.050(2)
_cell_angle_gamma                90.00
_cell_volume                     4083.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10293
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      27.89

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1612
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9303
_exptl_absorpt_correction_T_max  0.9819
_exptl_absorpt_process_details   
;
18195 Corrected reflections written to file
Estimated minimum and maximum transmission: 0.6477 0.7456
The ratio of these values is more reliable than their absolute values!
Additional spherical absorption correction applied with mu*r = 0.2000
Lambda/2 correction factor = 0.0015
;

_exptl_special_details           
;
Crystals were grown from from vapor diffusion of solution of 1b in
diethyl ether with hexamethyldisiloxane. A single crystal was selected,
mounted on a MiTeGen loop, and collected using Mo K alpha radiation in
omega and phi scan sets.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            17501
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4676
_reflns_number_gt                3944
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COSMO (Bruker AXS)'
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_reduction        'SADABS (Bruker AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL-97, XP (Sheldrick, 2008'
_computing_publication_material  'APEX2 (Bruker AXS)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0859P)^2^+7.2898P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4676
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1641
_refine_ls_wR_factor_gt          0.1532
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mn1 Mn 1.0000 0.04180(2) 0.7500 0.02942(16) Uani 1 2 d S . .
N1 N 1.05792(16) 0.02167(10) 0.65553(10) 0.0317(4) Uani 1 1 d . . .
N2 N 0.96546(16) -0.02344(10) 0.66790(9) 0.0318(4) Uani 1 1 d . . .
N3 N 0.95370(14) 0.14615(10) 0.72220(9) 0.0315(4) Uani 1 1 d . . .
Li1 Li 1.0139(4) 0.1270(2) 0.6269(2) 0.0430(9) Uani 1 1 d . . .
O1 O 1.01188(17) 0.18499(11) 0.54243(10) 0.0516(5) Uani 1 1 d . . .
C1 C 1.16189(19) -0.01647(12) 0.66302(10) 0.0308(4) Uani 1 1 d . . .
C2 C 1.2601(2) 0.02580(14) 0.66829(12) 0.0373(5) Uani 1 1 d . . .
H2 H 1.2553 0.0782 0.6673 0.045 Uiso 1 1 calc R . .
C3 C 1.3647(2) -0.00819(16) 0.67502(13) 0.0436(6) Uani 1 1 d . . .
H3 H 1.4312 0.0211 0.6790 0.052 Uiso 1 1 calc R . .
C4 C 1.3732(2) -0.08450(16) 0.67596(13) 0.0451(6) Uani 1 1 d . . .
H4 H 1.4450 -0.1077 0.6807 0.054 Uiso 1 1 calc R . .
C5 C 1.2756(2) -0.12652(14) 0.66990(12) 0.0413(5) Uani 1 1 d . . .
H5 H 1.2810 -0.1789 0.6698 0.050 Uiso 1 1 calc R . .
C6 C 1.1707(2) -0.09357(12) 0.66398(11) 0.0347(5) Uani 1 1 d . . .
H6 H 1.1046 -0.1232 0.6606 0.042 Uiso 1 1 calc R . .
C7 C 0.86640(19) -0.00741(13) 0.62390(11) 0.0336(5) Uani 1 1 d . . .
C8 C 0.8646(2) 0.02716(15) 0.55776(12) 0.0401(5) Uani 1 1 d . . .
H8 H 0.9331 0.0419 0.5407 0.048 Uiso 1 1 calc R . .
C9 C 0.7625(2) 0.03988(17) 0.51715(14) 0.0510(7) Uani 1 1 d . . .
H9 H 0.7618 0.0640 0.4727 0.061 Uiso 1 1 calc R . .
C10 C 0.6622(2) 0.0178(2) 0.54065(16) 0.0575(8) Uani 1 1 d . . .
H10 H 0.5927 0.0270 0.5128 0.069 Uiso 1 1 calc R . .
C11 C 0.6638(2) -0.01784(17) 0.60532(15) 0.0499(7) Uani 1 1 d . . .
H11 H 0.5949 -0.0335 0.6214 0.060 Uiso 1 1 calc R . .
C12 C 0.7641(2) -0.03094(14) 0.64668(12) 0.0390(5) Uani 1 1 d . . .
H12 H 0.7639 -0.0559 0.6906 0.047 Uiso 1 1 calc R . .
C13 C 0.85625(18) 0.17956(12) 0.74247(12) 0.0328(5) Uani 1 1 d . . .
C14 C 0.8577(2) 0.23110(12) 0.79721(12) 0.0362(5) Uani 1 1 d . . .
H14 H 0.9274 0.2448 0.8226 0.043 Uiso 1 1 calc R . .
C15 C 0.7582(2) 0.26262(14) 0.81491(14) 0.0435(6) Uani 1 1 d . . .
H15 H 0.7605 0.2974 0.8524 0.052 Uiso 1 1 calc R . .
C16 C 0.6563(2) 0.24380(16) 0.77851(16) 0.0493(6) Uani 1 1 d . . .
H16 H 0.5883 0.2647 0.7914 0.059 Uiso 1 1 calc R . .
C17 C 0.6540(2) 0.19387(15) 0.72272(15) 0.0459(6) Uani 1 1 d . . .
H17 H 0.5840 0.1813 0.6970 0.055 Uiso 1 1 calc R . .
C18 C 0.75160(19) 0.16252(13) 0.70428(14) 0.0390(5) Uani 1 1 d . . .
H18 H 0.7486 0.1291 0.6655 0.047 Uiso 1 1 calc R . .
C19 C 1.0811(3) 0.1748(3) 0.4866(2) 0.0806(11) Uani 1 1 d . . .
H19A H 1.0894 0.2225 0.4621 0.097 Uiso 1 1 calc R . .
H19B H 1.0445 0.1394 0.4518 0.097 Uiso 1 1 calc R . .
C20 C 1.1952(4) 0.1464(3) 0.5143(2) 0.0909(13) Uani 1 1 d . . .
H20A H 1.2336 0.1831 0.5463 0.136 Uiso 1 1 calc R . .
H20B H 1.2397 0.1374 0.4747 0.136 Uiso 1 1 calc R . .
H20C H 1.1869 0.1002 0.5401 0.136 Uiso 1 1 calc R . .
C21 C 0.9127(4) 0.2283(3) 0.5207(3) 0.0986(15) Uani 1 1 d . . .
H21A H 0.8682 0.2025 0.4812 0.118 Uiso 1 1 calc R . .
H21B H 0.8658 0.2308 0.5606 0.118 Uiso 1 1 calc R . .
C22 C 0.9332(6) 0.2979(4) 0.4998(5) 0.171(3) Uani 1 1 d . . .
H22A H 0.9642 0.3271 0.5407 0.257 Uiso 1 1 calc R . .
H22B H 0.8628 0.3205 0.4789 0.257 Uiso 1 1 calc R . .
H22C H 0.9875 0.2967 0.4645 0.257 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0324(3) 0.0286(2) 0.0260(2) 0.000 -0.00264(17) 0.000
N1 0.0338(9) 0.0311(9) 0.0293(9) 0.0009(7) -0.0003(7) -0.0042(7)
N2 0.0356(10) 0.0332(9) 0.0259(8) 0.0000(7) 0.0003(7) -0.0064(7)
N3 0.0279(9) 0.0301(9) 0.0344(9) 0.0010(7) -0.0072(7) -0.0007(7)
Li1 0.055(2) 0.038(2) 0.036(2) 0.0053(16) 0.0012(17) -0.0005(18)
O1 0.0563(11) 0.0503(11) 0.0465(10) 0.0117(8) -0.0027(8) -0.0007(9)
C1 0.0366(11) 0.0339(10) 0.0218(9) 0.0004(8) 0.0029(8) -0.0013(9)
C2 0.0407(12) 0.0391(12) 0.0323(11) -0.0026(9) 0.0044(9) -0.0030(9)
C3 0.0367(12) 0.0531(15) 0.0409(13) -0.0027(11) 0.0041(10) -0.0036(11)
C4 0.0420(13) 0.0549(15) 0.0391(13) 0.0039(11) 0.0075(10) 0.0101(11)
C5 0.0530(14) 0.0377(12) 0.0343(11) 0.0056(9) 0.0101(10) 0.0077(10)
C6 0.0432(12) 0.0338(11) 0.0276(10) 0.0027(8) 0.0063(9) -0.0009(9)
C7 0.0377(11) 0.0356(11) 0.0267(10) -0.0035(8) -0.0012(8) -0.0079(9)
C8 0.0392(12) 0.0533(14) 0.0270(11) -0.0009(9) -0.0001(9) -0.0136(10)
C9 0.0491(15) 0.0702(19) 0.0311(12) 0.0056(11) -0.0080(11) -0.0145(13)
C10 0.0423(14) 0.082(2) 0.0450(15) 0.0041(14) -0.0126(11) -0.0160(14)
C11 0.0378(13) 0.0661(17) 0.0454(14) -0.0036(13) 0.0024(11) -0.0196(12)
C12 0.0436(13) 0.0444(13) 0.0289(11) -0.0024(9) 0.0030(9) -0.0140(10)
C13 0.0310(10) 0.0280(10) 0.0377(11) 0.0087(8) -0.0044(8) -0.0016(8)
C14 0.0359(11) 0.0320(11) 0.0390(12) 0.0048(9) -0.0044(9) 0.0018(9)
C15 0.0473(14) 0.0387(12) 0.0442(13) 0.0045(10) 0.0041(10) 0.0070(10)
C16 0.0350(12) 0.0521(15) 0.0613(16) 0.0109(13) 0.0077(11) 0.0072(11)
C17 0.0310(11) 0.0449(14) 0.0600(16) 0.0101(12) -0.0045(10) -0.0029(10)
C18 0.0332(11) 0.0347(11) 0.0466(13) 0.0066(10) -0.0076(9) -0.0031(9)
C19 0.082(3) 0.104(3) 0.056(2) 0.018(2) 0.0121(18) 0.005(2)
C20 0.111(3) 0.092(3) 0.071(2) -0.016(2) 0.017(2) 0.008(3)
C21 0.079(3) 0.120(4) 0.095(3) 0.049(3) 0.002(2) 0.027(3)
C22 0.157(6) 0.134(6) 0.223(9) 0.091(6) 0.018(6) 0.042(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mn1 N2 1.9656(18) 2_755 ?
Mn1 N2 1.9656(18) . ?
Mn1 N3 2.0231(18) . ?
Mn1 N3 2.0231(18) 2_755 ?
Mn1 N1 2.0234(18) 2_755 ?
Mn1 N1 2.0235(18) . ?
Mn1 Li1 2.821(4) 2_755 ?
Mn1 Li1 2.821(4) . ?
N1 N2 1.413(2) . ?
N1 C1 1.414(3) . ?
N1 Li1 2.037(5) . ?
N2 C7 1.405(3) . ?
N3 C13 1.400(3) . ?
N3 N3 1.446(3) 2_755 ?
N3 Li1 2.046(5) . ?
Li1 O1 1.916(4) . ?
Li1 C14 2.741(5) 2_755 ?
O1 C19 1.423(4) . ?
O1 C21 1.444(4) . ?
C1 C2 1.395(3) . ?
C1 C6 1.400(3) . ?
C2 C3 1.386(4) . ?
C3 C4 1.385(4) . ?
C4 C5 1.385(4) . ?
C5 C6 1.381(3) . ?
C7 C8 1.402(3) . ?
C7 C12 1.404(3) . ?
C8 C9 1.391(4) . ?
C9 C10 1.380(4) . ?
C10 C11 1.387(4) . ?
C11 C12 1.382(4) . ?
C13 C14 1.396(3) . ?
C13 C18 1.411(3) . ?
C14 C15 1.390(3) . ?
C14 Li1 2.741(5) 2_755 ?
C15 C16 1.377(4) . ?
C16 C17 1.391(4) . ?
C17 C18 1.374(4) . ?
C19 C20 1.499(6) . ?
C21 C22 1.351(7) . ?

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 Mn1 N2 106.12(11) 2_755 . ?
N2 Mn1 N3 142.86(7) 2_755 . ?
N2 Mn1 N3 108.99(7) . . ?
N2 Mn1 N3 108.99(7) 2_755 2_755 ?
N2 Mn1 N3 142.86(8) . 2_755 ?
N3 Mn1 N3 41.88(9) . 2_755 ?
N2 Mn1 N1 41.45(7) 2_755 2_755 ?
N2 Mn1 N1 122.21(8) . 2_755 ?
N3 Mn1 N1 106.88(7) . 2_755 ?
N3 Mn1 N1 92.65(8) 2_755 2_755 ?
N2 Mn1 N1 122.21(8) 2_755 . ?
N2 Mn1 N1 41.45(7) . . ?
N3 Mn1 N1 92.64(8) . . ?
N3 Mn1 N1 106.88(8) 2_755 . ?
N1 Mn1 N1 159.25(11) 2_755 . ?
N2 Mn1 Li1 72.34(10) 2_755 2_755 ?
N2 Mn1 Li1 163.92(11) . 2_755 ?
N3 Mn1 Li1 70.56(10) . 2_755 ?
N3 Mn1 Li1 46.45(10) 2_755 2_755 ?
N1 Mn1 Li1 46.20(10) 2_755 2_755 ?
N1 Mn1 Li1 152.78(11) . 2_755 ?
N2 Mn1 Li1 163.92(11) 2_755 . ?
N2 Mn1 Li1 72.34(10) . . ?
N3 Mn1 Li1 46.45(10) . . ?
N3 Mn1 Li1 70.56(10) 2_755 . ?
N1 Mn1 Li1 152.78(11) 2_755 . ?
N1 Mn1 Li1 46.19(10) . . ?
Li1 Mn1 Li1 113.68(18) 2_755 . ?
N2 N1 C1 113.17(17) . . ?
N2 N1 Mn1 67.08(10) . . ?
C1 N1 Mn1 112.15(13) . . ?
N2 N1 Li1 113.69(18) . . ?
C1 N1 Li1 133.09(19) . . ?
Mn1 N1 Li1 88.01(14) . . ?
C7 N2 N1 113.89(17) . . ?
C7 N2 Mn1 116.18(15) . . ?
N1 N2 Mn1 71.47(11) . . ?
C13 N3 N3 113.1(2) . 2_755 ?
C13 N3 Mn1 122.92(14) . . ?
N3 N3 Mn1 69.06(5) 2_755 . ?
C13 N3 Li1 134.07(18) . . ?
N3 N3 Li1 109.5(2) 2_755 . ?
Mn1 N3 Li1 87.77(14) . . ?
O1 Li1 N1 135.8(2) . . ?
O1 Li1 N3 132.4(2) . . ?
N1 Li1 N3 91.56(18) . . ?
O1 Li1 C14 91.21(18) . 2_755 ?
N1 Li1 C14 112.91(19) . 2_755 ?
N3 Li1 C14 69.36(14) . 2_755 ?
O1 Li1 Mn1 175.9(2) . . ?
N1 Li1 Mn1 45.79(10) . . ?
N3 Li1 Mn1 45.77(9) . . ?
C14 Li1 Mn1 91.07(13) 2_755 . ?
C19 O1 C21 112.3(3) . . ?
C19 O1 Li1 126.6(3) . . ?
C21 O1 Li1 118.3(3) . . ?
C2 C1 C6 119.0(2) . . ?
C2 C1 N1 117.5(2) . . ?
C6 C1 N1 123.5(2) . . ?
C3 C2 C1 120.3(2) . . ?
C4 C3 C2 120.5(2) . . ?
C3 C4 C5 119.2(2) . . ?
C6 C5 C4 121.1(2) . . ?
C5 C6 C1 119.9(2) . . ?
C8 C7 C12 118.7(2) . . ?
C8 C7 N2 123.9(2) . . ?
C12 C7 N2 117.3(2) . . ?
C9 C8 C7 120.1(2) . . ?
C10 C9 C8 120.8(3) . . ?
C9 C10 C11 119.4(3) . . ?
C12 C11 C10 120.9(2) . . ?
C11 C12 C7 120.2(2) . . ?
C14 C13 N3 123.25(19) . . ?
C14 C13 C18 118.0(2) . . ?
N3 C13 C18 118.7(2) . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 Li1 126.84(19) . 2_755 ?
C13 C14 Li1 83.94(15) . 2_755 ?
C16 C15 C14 120.6(2) . . ?
C15 C16 C17 119.3(2) . . ?
C18 C17 C16 120.9(2) . . ?
C17 C18 C13 120.5(2) . . ?
O1 C19 C20 111.1(3) . . ?
C22 C21 O1 115.0(5) . . ?

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
N2 Mn1 N1 N2 77.42(17) 2_755 . . . ?
N3 Mn1 N1 N2 -116.10(11) . . . . ?
N3 Mn1 N1 N2 -156.20(11) 2_755 . . . ?
N1 Mn1 N1 N2 44.30(10) 2_755 . . . ?
Li1 Mn1 N1 N2 -166.4(2) 2_755 . . . ?
Li1 Mn1 N1 N2 -116.82(18) . . . . ?
N2 Mn1 N1 C1 -29.39(17) 2_755 . . . ?
N2 Mn1 N1 C1 -106.81(18) . . . . ?
N3 Mn1 N1 C1 137.09(14) . . . . ?
N3 Mn1 N1 C1 96.98(15) 2_755 . . . ?
N1 Mn1 N1 C1 -62.51(14) 2_755 . . . ?
Li1 Mn1 N1 C1 86.8(3) 2_755 . . . ?
Li1 Mn1 N1 C1 136.4(2) . . . . ?
N2 Mn1 N1 Li1 -165.77(15) 2_755 . . . ?
N2 Mn1 N1 Li1 116.82(18) . . . . ?
N3 Mn1 N1 Li1 0.72(14) . . . . ?
N3 Mn1 N1 Li1 -39.39(15) 2_755 . . . ?
N1 Mn1 N1 Li1 161.12(14) 2_755 . . . ?
Li1 Mn1 N1 Li1 -49.6(4) 2_755 . . . ?
C1 N1 N2 C7 -143.55(18) . . . . ?
Mn1 N1 N2 C7 111.13(17) . . . . ?
Li1 N1 N2 C7 34.2(2) . . . . ?
C1 N1 N2 Mn1 105.32(15) . . . . ?
Li1 N1 N2 Mn1 -76.90(16) . . . . ?
N2 Mn1 N2 C7 131.13(17) 2_755 . . . ?
N3 Mn1 N2 C7 -36.56(17) . . . . ?
N3 Mn1 N2 C7 -68.4(2) 2_755 . . . ?
N1 Mn1 N2 C7 88.88(16) 2_755 . . . ?
N1 Mn1 N2 C7 -108.13(19) . . . . ?
Li1 Mn1 N2 C7 49.0(4) 2_755 . . . ?
Li1 Mn1 N2 C7 -65.60(17) . . . . ?
N2 Mn1 N2 N1 -120.74(12) 2_755 . . . ?
N3 Mn1 N2 N1 71.57(12) . . . . ?
N3 Mn1 N2 N1 39.75(17) 2_755 . . . ?
N1 Mn1 N2 N1 -162.99(9) 2_755 . . . ?
Li1 Mn1 N2 N1 157.2(4) 2_755 . . . ?
Li1 Mn1 N2 N1 42.53(13) . . . . ?
N2 Mn1 N3 C13 -56.3(2) 2_755 . . . ?
N2 Mn1 N3 C13 103.85(17) . . . . ?
N3 Mn1 N3 C13 -104.6(2) 2_755 . . . ?
N1 Mn1 N3 C13 -30.06(17) 2_755 . . . ?
N1 Mn1 N3 C13 142.80(16) . . . . ?
Li1 Mn1 N3 C13 -59.11(18) 2_755 . . . ?
Li1 Mn1 N3 C13 143.5(2) . . . . ?
N2 Mn1 N3 N3 48.3(2) 2_755 . . 2_755 ?
N2 Mn1 N3 N3 -151.52(14) . . . 2_755 ?
N1 Mn1 N3 N3 74.57(16) 2_755 . . 2_755 ?
N1 Mn1 N3 N3 -112.57(15) . . . 2_755 ?
Li1 Mn1 N3 N3 45.51(16) 2_755 . . 2_755 ?
Li1 Mn1 N3 N3 -111.9(2) . . . 2_755 ?
N2 Mn1 N3 Li1 160.17(16) 2_755 . . . ?
N2 Mn1 N3 Li1 -39.66(15) . . . . ?
N3 Mn1 N3 Li1 111.9(2) 2_755 . . . ?
N1 Mn1 N3 Li1 -173.58(14) 2_755 . . . ?
N1 Mn1 N3 Li1 -0.71(14) . . . . ?
Li1 Mn1 N3 Li1 157.37(10) 2_755 . . . ?
N2 N1 Li1 O1 -110.8(3) . . . . ?
C1 N1 Li1 O1 66.4(4) . . . . ?
Mn1 N1 Li1 O1 -174.7(3) . . . . ?
N2 N1 Li1 N3 63.1(2) . . . . ?
C1 N1 Li1 N3 -119.7(2) . . . . ?
Mn1 N1 Li1 N3 -0.71(14) . . . . ?
N2 N1 Li1 C14 131.34(18) . . . 2_755 ?
C1 N1 Li1 C14 -51.5(3) . . . 2_755 ?
Mn1 N1 Li1 C14 67.49(17) . . . 2_755 ?
N2 N1 Li1 Mn1 63.85(13) . . . . ?
C1 N1 Li1 Mn1 -119.0(2) . . . . ?
C13 N3 Li1 O1 39.0(5) . . . . ?
N3 N3 Li1 O1 -118.1(3) 2_755 . . . ?
Mn1 N3 Li1 O1 175.0(3) . . . . ?
C13 N3 Li1 N1 -135.3(2) . . . . ?
N3 N3 Li1 N1 67.56(16) 2_755 . . . ?
Mn1 N3 Li1 N1 0.71(14) . . . . ?
C13 N3 Li1 C14 110.8(2) . . . 2_755 ?
N3 N3 Li1 C14 -46.38(10) 2_755 . . 2_755 ?
Mn1 N3 Li1 C14 -113.23(9) . . . 2_755 ?
C13 N3 Li1 Mn1 -136.0(2) . . . . ?
N3 N3 Li1 Mn1 66.85(6) 2_755 . . . ?
N2 Mn1 Li1 O1 163(3) 2_755 . . . ?
N2 Mn1 Li1 O1 76(3) . . . . ?
N3 Mn1 Li1 O1 -65(3) . . . . ?
N3 Mn1 Li1 O1 -106(3) 2_755 . . . ?
N1 Mn1 Li1 O1 -51(3) 2_755 . . . ?
N1 Mn1 Li1 O1 114(3) . . . . ?
Li1 Mn1 Li1 O1 -88(3) 2_755 . . . ?
N2 Mn1 Li1 N1 48.7(4) 2_755 . . . ?
N2 Mn1 Li1 N1 -38.31(11) . . . . ?
N3 Mn1 Li1 N1 -179.0(2) . . . . ?
N3 Mn1 Li1 N1 139.91(15) 2_755 . . . ?
N1 Mn1 Li1 N1 -165.48(13) 2_755 . . . ?
Li1 Mn1 Li1 N1 157.65(16) 2_755 . . . ?
N2 Mn1 Li1 N3 -132.3(3) 2_755 . . . ?
N2 Mn1 Li1 N3 140.70(14) . . . . ?
N3 Mn1 Li1 N3 -41.08(13) 2_755 . . . ?
N1 Mn1 Li1 N3 13.5(3) 2_755 . . . ?
N1 Mn1 Li1 N3 179.0(2) . . . . ?
Li1 Mn1 Li1 N3 -23.34(8) 2_755 . . . ?
N2 Mn1 Li1 C14 -73.0(4) 2_755 . . 2_755 ?
N2 Mn1 Li1 C14 -159.98(15) . . . 2_755 ?
N3 Mn1 Li1 C14 59.32(12) . . . 2_755 ?
N3 Mn1 Li1 C14 18.25(10) 2_755 . . 2_755 ?
N1 Mn1 Li1 C14 72.9(3) 2_755 . . 2_755 ?
N1 Mn1 Li1 C14 -121.67(18) . . . 2_755 ?
Li1 Mn1 Li1 C14 35.98(8) 2_755 . . 2_755 ?
N1 Li1 O1 C19 -26.0(5) . . . . ?
N3 Li1 O1 C19 162.2(3) . . . . ?
C14 Li1 O1 C19 99.5(3) 2_755 . . . ?
Mn1 Li1 O1 C19 -137(3) . . . . ?
N1 Li1 O1 C21 133.9(4) . . . . ?
N3 Li1 O1 C21 -37.9(5) . . . . ?
C14 Li1 O1 C21 -100.7(3) 2_755 . . . ?
Mn1 Li1 O1 C21 23(3) . . . . ?
N2 N1 C1 C2 -165.42(18) . . . . ?
Mn1 N1 C1 C2 -91.9(2) . . . . ?
Li1 N1 C1 C2 17.4(3) . . . . ?
N2 N1 C1 C6 15.9(3) . . . . ?
Mn1 N1 C1 C6 89.4(2) . . . . ?
Li1 N1 C1 C6 -161.4(2) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
N1 C1 C2 C3 -179.4(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
N1 C1 C6 C5 178.5(2) . . . . ?
N1 N2 C7 C8 23.7(3) . . . . ?
Mn1 N2 C7 C8 103.9(2) . . . . ?
N1 N2 C7 C12 -159.53(19) . . . . ?
Mn1 N2 C7 C12 -79.3(2) . . . . ?
C12 C7 C8 C9 2.2(4) . . . . ?
N2 C7 C8 C9 179.0(2) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C10 C11 C12 C7 0.7(4) . . . . ?
C8 C7 C12 C11 -2.1(4) . . . . ?
N2 C7 C12 C11 -179.1(2) . . . . ?
N3 N3 C13 C14 23.1(3) 2_755 . . . ?
Mn1 N3 C13 C14 102.4(2) . . . . ?
Li1 N3 C13 C14 -133.4(3) . . . . ?
N3 N3 C13 C18 -159.21(17) 2_755 . . . ?
Mn1 N3 C13 C18 -80.0(2) . . . . ?
Li1 N3 C13 C18 44.3(3) . . . . ?
N3 C13 C14 C15 179.8(2) . . . . ?
C18 C13 C14 C15 2.2(3) . . . . ?
N3 C13 C14 Li1 -50.5(2) . . . 2_755 ?
C18 C13 C14 Li1 131.8(2) . . . 2_755 ?
C13 C14 C15 C16 -0.3(4) . . . . ?
Li1 C14 C15 C16 -107.3(3) 2_755 . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C16 C17 C18 C13 1.0(4) . . . . ?
C14 C13 C18 C17 -2.5(3) . . . . ?
N3 C13 C18 C17 179.7(2) . . . . ?
C21 O1 C19 C20 166.1(4) . . . . ?
Li1 O1 C19 C20 -33.0(5) . . . . ?
C19 O1 C21 C22 -61.8(7) . . . . ?
Li1 O1 C21 C22 135.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.067

data_1b
_database_code_depnum_ccdc_archive 'CCDC 817199'
#TrackingRef '- SV_SK.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
bis(tetrahydrofuranlithium) tris(N,N'diphenylhydrazido)manganate(IV)
;
_chemical_name_common            
;bis(tetrahydrofuranlithium)
tris(N,N'diphenylhydrazido)manganate(IV)
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H46 Li2 Mn N6 O2'
_chemical_formula_sum            'C44 H46 Li2 Mn N6 O2'
_chemical_formula_weight         759.69

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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'

_cell_length_a                   12.0250(7)
_cell_length_b                   17.5310(10)
_cell_length_c                   18.7595(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.1030(10)
_cell_angle_gamma                90.00
_cell_volume                     3939.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6725
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.83

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1596
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9279
_exptl_absorpt_correction_T_max  0.9702
_exptl_absorpt_process_details   
;
19012 Corrected reflections written to file
Estimated minimum and maximum transmission: 0.6493 0.7456
The ratio of these values is more reliable than their absolute values!
Additional spherical absorption correction applied with mu*r = 0.2000
Lambda/2 correction factor = 0.0015
;

_exptl_special_details           
;
Crystals were grown from from vapor diffusion of solution of 1b in
THF with pentane.A single crystal was selected, mounted on a MiTeGen
loop, and collected using Mo K alpha radiation in omega and phi scan sets.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            18662
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         27.88
_reflns_number_total             4676
_reflns_number_gt                3858
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COSMO (Bruker AXS)'
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_reduction        'SADABS (Bruker AXS)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXL-97, XP (Sheldrick, 2008'
_computing_publication_material  'APEX2 (Bruker AXS)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+3.4189P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4676
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mn1 Mn 1.0000 0.023238(16) 0.7500 0.02051(9) Uani 1 2 d S . .
N1 N 1.05727(10) 0.00411(7) 0.65315(6) 0.0229(2) Uani 1 1 d . . .
N2 N 0.96663(10) -0.04385(7) 0.66670(6) 0.0232(2) Uani 1 1 d . . .
N3 N 0.95397(9) 0.13128(6) 0.72233(6) 0.0219(2) Uani 1 1 d . . .
Li1 Li 1.0089(2) 0.11120(15) 0.62425(15) 0.0336(6) Uani 1 1 d . . .
O1 O 0.99919(10) 0.17440(7) 0.54152(6) 0.0366(3) Uani 1 1 d . . .
C1 C 1.16131(11) -0.03411(8) 0.65943(7) 0.0224(3) Uani 1 1 d . . .
C2 C 1.25780(12) 0.01095(9) 0.66332(8) 0.0271(3) Uani 1 1 d . . .
H2 H 1.2515 0.0650 0.6614 0.033 Uiso 1 1 calc R . .
C3 C 1.36225(13) -0.02278(10) 0.66988(9) 0.0333(3) Uani 1 1 d . . .
H3 H 1.4273 0.0083 0.6732 0.040 Uiso 1 1 calc R . .
C4 C 1.37273(13) -0.10164(10) 0.67171(9) 0.0358(4) Uani 1 1 d . . .
H4 H 1.4445 -0.1247 0.6765 0.043 Uiso 1 1 calc R . .
C5 C 1.27751(13) -0.14619(9) 0.66646(8) 0.0319(3) Uani 1 1 d . . .
H5 H 1.2843 -0.2002 0.6669 0.038 Uiso 1 1 calc R . .
C6 C 1.17220(13) -0.11338(8) 0.66048(8) 0.0268(3) Uani 1 1 d . . .
H6 H 1.1076 -0.1448 0.6571 0.032 Uiso 1 1 calc R . .
C7 C 0.86725(11) -0.02687(8) 0.62435(7) 0.0227(3) Uani 1 1 d . . .
C8 C 0.86257(13) 0.01041(9) 0.55821(8) 0.0272(3) Uani 1 1 d . . .
H8 H 0.9297 0.0259 0.5392 0.033 Uiso 1 1 calc R . .
C9 C 0.76032(14) 0.02484(10) 0.52011(9) 0.0354(4) Uani 1 1 d . . .
H9 H 0.7579 0.0512 0.4757 0.043 Uiso 1 1 calc R . .
C10 C 0.66242(14) 0.00133(11) 0.54615(10) 0.0415(4) Uani 1 1 d . . .
H10 H 0.5926 0.0120 0.5202 0.050 Uiso 1 1 calc R . .
C11 C 0.66641(13) -0.03800(10) 0.61045(10) 0.0362(4) Uani 1 1 d . . .
H11 H 0.5990 -0.0554 0.6278 0.043 Uiso 1 1 calc R . .
C12 C 0.76707(13) -0.05215(9) 0.64966(8) 0.0281(3) Uani 1 1 d . . .
H12 H 0.7685 -0.0790 0.6937 0.034 Uiso 1 1 calc R . .
C13 C 0.85593(11) 0.16352(8) 0.74408(8) 0.0220(3) Uani 1 1 d . . .
C14 C 0.85443(12) 0.21507(8) 0.80132(8) 0.0259(3) Uani 1 1 d . . .
H14 H 0.9225 0.2297 0.8273 0.031 Uiso 1 1 calc R . .
C15 C 0.75401(13) 0.24472(9) 0.82015(9) 0.0313(3) Uani 1 1 d . . .
H15 H 0.7542 0.2792 0.8593 0.038 Uiso 1 1 calc R . .
C16 C 0.65396(13) 0.22490(10) 0.78294(9) 0.0340(4) Uani 1 1 d . . .
H16 H 0.5856 0.2449 0.7965 0.041 Uiso 1 1 calc R . .
C17 C 0.65487(12) 0.17511(9) 0.72522(9) 0.0306(3) Uani 1 1 d . . .
H17 H 0.5865 0.1616 0.6990 0.037 Uiso 1 1 calc R . .
C18 C 0.75386(12) 0.14504(8) 0.70559(8) 0.0255(3) Uani 1 1 d . . .
H18 H 0.7529 0.1116 0.6657 0.031 Uiso 1 1 calc R . .
C19 C 0.90241(17) 0.22097(12) 0.52391(12) 0.0511(5) Uani 1 1 d . . .
H19A H 0.8704 0.2380 0.5681 0.061 Uiso 1 1 calc R . .
H19B H 0.8448 0.1917 0.4945 0.061 Uiso 1 1 calc R . .
C20 C 0.9386(2) 0.28762(14) 0.48342(15) 0.0749(8) Uani 1 1 d . . .
H20A H 0.9193 0.3357 0.5071 0.090 Uiso 1 1 calc R . .
H20B H 0.9019 0.2874 0.4340 0.090 Uiso 1 1 calc R . .
C21 C 1.0625(2) 0.28022(13) 0.48265(14) 0.0693(7) Uani 1 1 d . . .
H21A H 1.0868 0.2953 0.4356 0.083 Uiso 1 1 calc R . .
H21B H 1.1019 0.3122 0.5203 0.083 Uiso 1 1 calc R . .
C22 C 1.08426(17) 0.19763(11) 0.49683(11) 0.0466(5) Uani 1 1 d . . .
H22A H 1.0786 0.1683 0.4516 0.056 Uiso 1 1 calc R . .
H22B H 1.1595 0.1899 0.5217 0.056 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.01953(15) 0.01932(15) 0.02259(16) 0.000 0.00131(11) 0.000
N1 0.0203(6) 0.0230(6) 0.0258(6) -0.0009(5) 0.0031(5) -0.0010(4)
N2 0.0203(6) 0.0235(6) 0.0257(6) -0.0012(5) 0.0023(5) -0.0019(4)
N3 0.0181(6) 0.0205(6) 0.0263(6) -0.0005(5) -0.0019(5) 0.0000(4)
Li1 0.0393(15) 0.0289(13) 0.0329(14) 0.0045(11) 0.0046(12) 0.0050(11)
O1 0.0377(6) 0.0378(6) 0.0344(6) 0.0102(5) 0.0036(5) 0.0031(5)
C1 0.0227(7) 0.0257(7) 0.0193(6) -0.0016(5) 0.0043(5) 0.0021(5)
C2 0.0253(7) 0.0261(7) 0.0302(8) -0.0035(6) 0.0041(6) 0.0001(6)
C3 0.0229(7) 0.0393(9) 0.0384(9) -0.0034(7) 0.0057(6) -0.0006(6)
C4 0.0269(8) 0.0418(9) 0.0395(9) 0.0026(7) 0.0073(7) 0.0112(7)
C5 0.0365(9) 0.0273(8) 0.0332(8) 0.0021(6) 0.0099(7) 0.0081(6)
C6 0.0286(7) 0.0255(7) 0.0268(7) -0.0001(6) 0.0059(6) 0.0005(6)
C7 0.0234(7) 0.0206(6) 0.0241(7) -0.0062(5) 0.0017(5) -0.0007(5)
C8 0.0264(7) 0.0318(8) 0.0236(7) -0.0045(6) 0.0039(6) -0.0030(6)
C9 0.0371(9) 0.0412(9) 0.0266(8) 0.0002(7) -0.0053(7) -0.0032(7)
C10 0.0279(8) 0.0487(10) 0.0453(10) -0.0004(8) -0.0113(7) -0.0038(7)
C11 0.0243(8) 0.0387(9) 0.0457(10) -0.0031(7) 0.0032(7) -0.0085(6)
C12 0.0288(8) 0.0264(7) 0.0293(8) -0.0026(6) 0.0040(6) -0.0051(6)
C13 0.0208(6) 0.0180(6) 0.0271(7) 0.0043(5) 0.0011(5) 0.0005(5)
C14 0.0246(7) 0.0230(7) 0.0294(8) 0.0003(6) -0.0019(6) 0.0015(5)
C15 0.0347(8) 0.0270(8) 0.0324(8) -0.0017(6) 0.0040(6) 0.0060(6)
C16 0.0257(8) 0.0361(9) 0.0410(9) 0.0039(7) 0.0077(7) 0.0078(6)
C17 0.0211(7) 0.0317(8) 0.0382(9) 0.0052(7) -0.0013(6) 0.0011(6)
C18 0.0239(7) 0.0222(7) 0.0297(8) 0.0011(6) -0.0008(6) 0.0004(5)
C19 0.0458(11) 0.0547(12) 0.0531(12) 0.0114(9) 0.0057(9) 0.0135(9)
C20 0.0844(18) 0.0552(14) 0.0855(18) 0.0321(13) 0.0096(14) 0.0193(13)
C21 0.0911(19) 0.0494(13) 0.0710(16) 0.0176(11) 0.0264(14) -0.0061(12)
C22 0.0510(11) 0.0491(11) 0.0421(10) 0.0035(8) 0.0175(9) 0.0026(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Mn1 N2 1.9685(12) . ?
Mn1 N2 1.9685(12) 2_756 ?
Mn1 N1 2.0273(12) 2_756 ?
Mn1 N1 2.0274(12) . ?
Mn1 N3 2.0279(12) 2_756 ?
Mn1 N3 2.0279(12) . ?
Mn1 Li1 2.828(3) 2_756 ?
N1 C1 1.4149(18) . ?
N1 N2 1.4173(16) . ?
N1 Li1 2.025(3) . ?
N2 C7 1.4067(18) . ?
N3 C13 1.4004(17) . ?
N3 N3 1.449(2) 2_756 ?
N3 Li1 2.040(3) . ?
Li1 O1 1.902(3) . ?
Li1 C14 2.749(3) 2_756 ?
O1 C19 1.436(2) . ?
O1 C22 1.438(2) . ?
C1 C6 1.396(2) . ?
C1 C2 1.400(2) . ?
C2 C3 1.384(2) . ?
C3 C4 1.388(2) . ?
C4 C5 1.382(2) . ?
C5 C6 1.386(2) . ?
C7 C8 1.399(2) . ?
C7 C12 1.405(2) . ?
C8 C9 1.389(2) . ?
C9 C10 1.377(2) . ?
C10 C11 1.386(3) . ?
C11 C12 1.382(2) . ?
C13 C14 1.405(2) . ?
C13 C18 1.4054(19) . ?
C14 C15 1.389(2) . ?
C14 Li1 2.749(3) 2_756 ?
C15 C16 1.381(2) . ?
C16 C17 1.392(2) . ?
C17 C18 1.381(2) . ?
C19 C20 1.480(3) . ?
C20 C21 1.498(4) . ?
C21 C22 1.491(3) . ?

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 Mn1 N2 106.62(7) . 2_756 ?
N2 Mn1 N1 123.44(5) . 2_756 ?
N2 Mn1 N1 41.52(5) 2_756 2_756 ?
N2 Mn1 N1 41.52(5) . . ?
N2 Mn1 N1 123.44(5) 2_756 . ?
N1 Mn1 N1 160.96(7) 2_756 . ?
N2 Mn1 N3 142.47(5) . 2_756 ?
N2 Mn1 N3 108.86(5) 2_756 2_756 ?
N1 Mn1 N3 91.82(5) 2_756 2_756 ?
N1 Mn1 N3 106.09(5) . 2_756 ?
N2 Mn1 N3 108.85(5) . . ?
N2 Mn1 N3 142.47(5) 2_756 . ?
N1 Mn1 N3 106.09(5) 2_756 . ?
N1 Mn1 N3 91.83(5) . . ?
N3 Mn1 N3 41.86(6) 2_756 . ?
N2 Mn1 Li1 165.42(7) . 2_756 ?
N2 Mn1 Li1 71.57(7) 2_756 2_756 ?
N1 Mn1 Li1 45.71(6) 2_756 2_756 ?
N1 Mn1 Li1 151.48(7) . 2_756 ?
N3 Mn1 Li1 46.13(6) 2_756 2_756 ?
N3 Mn1 Li1 71.00(7) . 2_756 ?
C1 N1 N2 113.11(11) . . ?
C1 N1 Li1 133.80(12) . . ?
N2 N1 Li1 113.00(12) . . ?
C1 N1 Mn1 111.84(9) . . ?
N2 N1 Mn1 67.02(7) . . ?
Li1 N1 Mn1 88.52(9) . . ?
C7 N2 N1 113.67(11) . . ?
C7 N2 Mn1 115.14(9) . . ?
N1 N2 Mn1 71.47(7) . . ?
C13 N3 N3 113.62(13) . 2_756 ?
C13 N3 Mn1 121.33(9) . . ?
N3 N3 Mn1 69.07(3) 2_756 . ?
C13 N3 Li1 132.91(12) . . ?
N3 N3 Li1 110.99(13) 2_756 . ?
Mn1 N3 Li1 88.10(9) . . ?
O1 Li1 N1 138.92(16) . . ?
O1 Li1 N3 129.36(15) . . ?
N1 Li1 N3 91.54(12) . . ?
O1 Li1 C14 91.09(11) . 2_756 ?
N1 Li1 C14 109.48(12) . 2_756 ?
N3 Li1 C14 69.79(9) . 2_756 ?
C19 O1 C22 107.99(14) . . ?
C19 O1 Li1 120.56(14) . . ?
C22 O1 Li1 130.21(14) . . ?
C6 C1 C2 119.00(13) . . ?
C6 C1 N1 123.62(13) . . ?
C2 C1 N1 117.37(13) . . ?
C3 C2 C1 120.33(14) . . ?
C2 C3 C4 120.49(15) . . ?
C5 C4 C3 119.22(14) . . ?
C4 C5 C6 121.08(15) . . ?
C5 C6 C1 119.88(14) . . ?
C8 C7 C12 118.61(13) . . ?
C8 C7 N2 124.39(13) . . ?
C12 C7 N2 116.95(13) . . ?
C9 C8 C7 120.35(14) . . ?
C10 C9 C8 120.55(16) . . ?
C9 C10 C11 119.53(15) . . ?
C12 C11 C10 120.88(15) . . ?
C11 C12 C7 120.02(15) . . ?
N3 C13 C14 123.41(12) . . ?
N3 C13 C18 118.46(13) . . ?
C14 C13 C18 118.11(13) . . ?
C15 C14 C13 120.38(14) . . ?
C15 C14 Li1 127.79(12) . 2_756 ?
C13 C14 Li1 85.08(10) . 2_756 ?
C16 C15 C14 121.03(15) . . ?
C15 C16 C17 118.98(14) . . ?
C18 C17 C16 120.89(14) . . ?
C17 C18 C13 120.59(14) . . ?
O1 C19 C20 107.33(17) . . ?
C19 C20 C21 105.94(18) . . ?
C22 C21 C20 103.96(19) . . ?
O1 C22 C21 104.86(16) . . ?

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
N2 Mn1 N1 C1 -106.82(12) . . . . ?
N2 Mn1 N1 C1 -30.06(11) 2_756 . . . ?
N1 Mn1 N1 C1 -63.25(9) 2_756 . . . ?
N3 Mn1 N1 C1 96.35(9) 2_756 . . . ?
N3 Mn1 N1 C1 136.32(9) . . . . ?
Li1 Mn1 N1 C1 84.89(17) 2_756 . . . ?
N2 Mn1 N1 N2 76.76(11) 2_756 . . . ?
N1 Mn1 N1 N2 43.57(6) 2_756 . . . ?
N3 Mn1 N1 N2 -156.83(7) 2_756 . . . ?
N3 Mn1 N1 N2 -116.86(7) . . . . ?
Li1 Mn1 N1 N2 -168.29(14) 2_756 . . . ?
N2 Mn1 N1 Li1 115.82(11) . . . . ?
N2 Mn1 N1 Li1 -167.42(9) 2_756 . . . ?
N1 Mn1 N1 Li1 159.39(9) 2_756 . . . ?
N3 Mn1 N1 Li1 -41.01(10) 2_756 . . . ?
N3 Mn1 N1 Li1 -1.04(9) . . . . ?
Li1 Mn1 N1 Li1 -52.5(2) 2_756 . . . ?
C1 N1 N2 C7 -145.01(12) . . . . ?
Li1 N1 N2 C7 32.17(16) . . . . ?
Mn1 N1 N2 C7 110.02(10) . . . . ?
C1 N1 N2 Mn1 104.97(10) . . . . ?
Li1 N1 N2 Mn1 -77.85(11) . . . . ?
N2 Mn1 N2 C7 129.88(11) 2_756 . . . ?
N1 Mn1 N2 C7 87.55(11) 2_756 . . . ?
N1 Mn1 N2 C7 -108.08(12) . . . . ?
N3 Mn1 N2 C7 -69.72(12) 2_756 . . . ?
N3 Mn1 N2 C7 -37.65(11) . . . . ?
Li1 Mn1 N2 C7 49.3(3) 2_756 . . . ?
N2 Mn1 N2 N1 -122.04(8) 2_756 . . . ?
N1 Mn1 N2 N1 -164.37(6) 2_756 . . . ?
N3 Mn1 N2 N1 38.36(11) 2_756 . . . ?
N3 Mn1 N2 N1 70.43(8) . . . . ?
Li1 Mn1 N2 N1 157.4(3) 2_756 . . . ?
N2 Mn1 N3 C13 103.37(11) . . . . ?
N2 Mn1 N3 C13 -56.77(13) 2_756 . . . ?
N1 Mn1 N3 C13 -31.43(11) 2_756 . . . ?
N1 Mn1 N3 C13 142.04(10) . . . . ?
N3 Mn1 N3 C13 -105.63(15) 2_756 . . . ?
Li1 Mn1 N3 C13 -61.21(11) 2_756 . . . ?
N2 Mn1 N3 N3 -151.00(9) . . . 2_756 ?
N2 Mn1 N3 N3 48.86(13) 2_756 . . 2_756 ?
N1 Mn1 N3 N3 74.20(10) 2_756 . . 2_756 ?
N1 Mn1 N3 N3 -112.33(9) . . . 2_756 ?
Li1 Mn1 N3 N3 44.42(10) 2_756 . . 2_756 ?
N2 Mn1 N3 Li1 -37.64(10) . . . . ?
N2 Mn1 N3 Li1 162.21(10) 2_756 . . . ?
N1 Mn1 N3 Li1 -172.44(9) 2_756 . . . ?
N1 Mn1 N3 Li1 1.03(9) . . . . ?
N3 Mn1 N3 Li1 113.36(13) 2_756 . . . ?
Li1 Mn1 N3 Li1 157.78(6) 2_756 . . . ?
C1 N1 Li1 O1 66.6(3) . . . . ?
N2 N1 Li1 O1 -109.8(2) . . . . ?
Mn1 N1 Li1 O1 -174.0(2) . . . . ?
C1 N1 Li1 N3 -118.37(15) . . . . ?
N2 N1 Li1 N3 65.23(14) . . . . ?
Mn1 N1 Li1 N3 1.03(9) . . . . ?
C1 N1 Li1 C14 -49.3(2) . . . 2_756 ?
N2 N1 Li1 C14 134.30(11) . . . 2_756 ?
Mn1 N1 Li1 C14 70.11(10) . . . 2_756 ?
C13 N3 Li1 O1 42.0(3) . . . . ?
N3 N3 Li1 O1 -118.54(18) 2_756 . . . ?
Mn1 N3 Li1 O1 174.76(19) . . . . ?
C13 N3 Li1 N1 -133.83(13) . . . . ?
N3 N3 Li1 N1 65.67(11) 2_756 . . . ?
Mn1 N3 Li1 N1 -1.03(9) . . . . ?
C13 N3 Li1 C14 115.95(14) . . . 2_756 ?
N3 N3 Li1 C14 -44.55(7) 2_756 . . 2_756 ?
Mn1 N3 Li1 C14 -111.25(6) . . . 2_756 ?
N1 Li1 O1 C19 136.9(2) . . . . ?
N3 Li1 O1 C19 -36.7(3) . . . . ?
C14 Li1 O1 C19 -101.13(16) 2_756 . . . ?
N1 Li1 O1 C22 -57.4(3) . . . . ?
N3 Li1 O1 C22 129.0(2) . . . . ?
C14 Li1 O1 C22 64.56(18) 2_756 . . . ?
N2 N1 C1 C6 15.52(19) . . . . ?
Li1 N1 C1 C6 -160.88(16) . . . . ?
Mn1 N1 C1 C6 88.88(14) . . . . ?
N2 N1 C1 C2 -165.79(12) . . . . ?
Li1 N1 C1 C2 17.8(2) . . . . ?
Mn1 N1 C1 C2 -92.43(13) . . . . ?
C6 C1 C2 C3 -1.6(2) . . . . ?
N1 C1 C2 C3 179.67(13) . . . . ?
C1 C2 C3 C4 0.9(2) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C4 C5 C6 C1 0.3(2) . . . . ?
C2 C1 C6 C5 1.0(2) . . . . ?
N1 C1 C6 C5 179.69(13) . . . . ?
N1 N2 C7 C8 23.72(19) . . . . ?
Mn1 N2 C7 C8 103.49(14) . . . . ?
N1 N2 C7 C12 -158.91(12) . . . . ?
Mn1 N2 C7 C12 -79.14(14) . . . . ?
C12 C7 C8 C9 2.7(2) . . . . ?
N2 C7 C8 C9 -179.94(14) . . . . ?
C7 C8 C9 C10 -1.3(2) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C10 C11 C12 1.7(3) . . . . ?
C10 C11 C12 C7 -0.3(2) . . . . ?
C8 C7 C12 C11 -1.9(2) . . . . ?
N2 C7 C12 C11 -179.46(14) . . . . ?
N3 N3 C13 C14 22.35(16) 2_756 . . . ?
Mn1 N3 C13 C14 101.38(14) . . . . ?
Li1 N3 C13 C14 -137.76(16) . . . . ?
N3 N3 C13 C18 -159.41(10) 2_756 . . . ?
Mn1 N3 C13 C18 -80.37(14) . . . . ?
Li1 N3 C13 C18 40.5(2) . . . . ?
N3 C13 C14 C15 -179.83(13) . . . . ?
C18 C13 C14 C15 1.9(2) . . . . ?
N3 C13 C14 Li1 -48.34(14) . . . 2_756 ?
C18 C13 C14 Li1 133.41(13) . . . 2_756 ?
C13 C14 C15 C16 -0.6(2) . . . . ?
Li1 C14 C15 C16 -109.76(18) 2_756 . . . ?
C14 C15 C16 C17 -0.8(2) . . . . ?
C15 C16 C17 C18 0.7(2) . . . . ?
C16 C17 C18 C13 0.7(2) . . . . ?
N3 C13 C18 C17 179.68(13) . . . . ?
C14 C13 C18 C17 -2.0(2) . . . . ?
C22 O1 C19 C20 -16.3(2) . . . . ?
Li1 O1 C19 C20 152.31(19) . . . . ?
O1 C19 C20 C21 -3.7(3) . . . . ?
C19 C20 C21 C22 21.2(3) . . . . ?
C19 O1 C22 C21 29.8(2) . . . . ?
Li1 O1 C22 C21 -137.3(2) . . . . ?
C20 C21 C22 O1 -31.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.044

#==============================================================================
# PLATON/CHECK-( 30310) versus check.def version of 260210 for entry: 1a
# Data From: Angew_SV_SK.cif - Data Type: CIF Bond Precision C-C = 0.0038 A
# Temp = 173 K
#
# UCL 11.9361(15) 18.107(2) 19.001(2) 90 96.050(2) 90
# WaveLength 0.71073 Volume Reported 4083.7(9) Calculated 4083.8(8)
# SpaceGroup from Symmetry C 2/c Hall: -C 2yc
# Reported C2/c ?
# MoietyFormula C44 H50 Li2 Mn N6 O2
# Reported C44 H50 Li2 Mn N6 O2
# SumFormula C44 H50 Li2 Mn N6 O2
# Reported C44 H50 Li2 Mn N6 O2
# Mr = 763.72[Calc], 763.72[Rep]
# Dx,gcm-3 = 1.242[Calc], 1.242[Rep]
# Z = 4[Calc], 4[Rep]
# Mu (mm-1) = 0.367[Calc], 0.367[Rep]
# F000 = 1612.0[Calc], 1612.0[Rep] or F000' = 1613.84[Calc]
# Reported T Limits: Tmin=0.930 Tmax=0.982 AbsCorr=MULTI-SCAN
# Calculated T Limits: Tmin=0.957 Tmin'=0.929 Tmax=0.982
# Reported Hmax= 15, Kmax= 23, Lmax= 24, Nref= 4676 , Th(max)= 27.480
# Calculated Hmax= 15, Kmax= 23, Lmax= 24, Nref= 4685 , Ratio = 0.998
# Reported Rho(min) = -0.59, Rho(max) = 0.69 e/Ang**3 (From CIF)
# w=1/[sigma**2(Fo**2)+(0.0859P)**2+ 7.2898P], P=(Fo**2+2*Fc**2)/3
# R= 0.0544( 3944), wR2= 0.1641( 4676), S = 1.048, Npar= 251
#==============================================================================

#===============================================================================
#For Documentation: http://www.cryst.chem.uu.nl/spek/platon/CIF-VALIDATION.pdf
#===============================================================================
#>>> The Following Model and Quality ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
# Format: alert-number_ALERT_alert-type_alert-level text

#220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.58 Ratio
#222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.12 Ratio
#==============================================================================
#230_ALERT_2_B Hirshfeld Test Diff for C19 -- C20 .. 7.44 su
#==============================================================================
#242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O1
#360_ALERT_2_C Short C(sp3)-C(sp3) Bond C21 - C22 ... 1.35 Ang.
#412_ALERT_2_C Short Intra XH3 .. XHn H19A .. H22C .. 1.82 Ang.
#==============================================================================
#083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 7.29
#==============================================================================
#==============================================================================

#===============================================================================
#>>> The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
#761_ALERT_1_A CIF Contains no X-H Bonds ...................... ?
#762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles .......... ?
#==============================================================================
#125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ?
#==============================================================================
#710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 79
# N2 -MN1 -LI1 -O1 163.00 3.00 2.755 1.555 1.555 1.555
#710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 80
# N2 -MN1 -LI1 -O1 76.00 3.00 1.555 1.555 1.555 1.555
#710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 81
# N3 -MN1 -LI1 -O1 -65.00 3.00 1.555 1.555 1.555 1.555
#710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 82
# N3 -MN1 -LI1 -O1 -106.00 3.00 2.755 1.555 1.555 1.555
#710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 83
# N1 -MN1 -LI1 -O1 -51.00 3.00 2.755 1.555 1.555 1.555
#710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 84
# N1 -MN1 -LI1 -O1 114.00 3.00 1.555 1.555 1.555 1.555
#710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 85
# LI1 -MN1 -LI1 -O1 -88.00 3.00 2.755 1.555 1.555 1.555
#710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 108
# MN1 -LI1 -O1 -C19 -137.00 3.00 1.555 1.555 1.555 1.555
#710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 112
# MN1 -LI1 -O1 -C21 23.00 3.00 1.555 1.555 1.555 1.555
#764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.11 Ratio
#==============================================================================

# ALERT_Level and ALERT_Type Summary
# ==================================
# 4 ALERT_Level_A = In General: Serious Problem.
# 1 ALERT_Level_B = Potentially Serious Problem.
# 4 ALERT_Level_C = Check & Explain.
# 11 ALERT_Level_G = General Issues to Check, Not Necessarily Errors.

# 2 ALERT_Type_1 CIF Construction/Syntax Error, Inconsistent or Missing Data.
# 6 ALERT_Type_2 Indicator that the Structure Model may be Wrong or Deficient.
# 1 ALERT_Type_3 Indicator that the Structure Quality may be Low.
# 11 ALERT_Type_4 Improvement, Methodology, Query or Suggestion.
#==============================================================================
#==============================================================================
# PLATON/CHECK-( 30310) versus check.def version of 260210 for entry: 1b
# Data From: Angew_SV_SK.cif - Data Type: CIF Bond Precision C-C = 0.0022 A
# Temp = 173 K
#
# UCL 12.0250(7) 17.531(1) 18.7595(11) 90 95.103(1) 90
# WaveLength 0.71073 Volume Reported 3939.0(4) Calculated 3939.0(4)
# SpaceGroup from Symmetry C 2/c Hall: -C 2yc
# Reported C2/c ?
# MoietyFormula C44 H46 Li2 Mn N6 O2
# Reported C44 H46 Li2 Mn N6 O2
# SumFormula C44 H46 Li2 Mn N6 O2
# Reported C44 H46 Li2 Mn N6 O2
# Mr = 759.69[Calc], 759.69[Rep]
# Dx,gcm-3 = 1.281[Calc], 1.281[Rep]
# Z = 4[Calc], 4[Rep]
# Mu (mm-1) = 0.380[Calc], 0.380[Rep]
# F000 = 1596.0[Calc], 1596.0[Rep] or F000' = 1597.84[Calc]
# Reported T Limits: Tmin=0.928 Tmax=0.970 AbsCorr=MULTI-SCAN
# Calculated T Limits: Tmin=0.934 Tmin'=0.927 Tmax=0.970
# Reported Hmax= 15, Kmax= 23, Lmax= 24, Nref= 4676 , Th(max)= 27.880
# Calculated Hmax= 15, Kmax= 23, Lmax= 24, Nref= 4697 , Ratio = 0.996
# Reported Rho(min) = -0.26, Rho(max) = 0.38 e/Ang**3 (From CIF)
# w=1/[sigma**2(Fo**2)+(0.0394P)**2+ 3.4189P], P=(Fo**2+2*Fc**2)/3
# R= 0.0341( 3858), wR2= 0.0897( 4676), S = 1.025, Npar= 249
#==============================================================================

#===============================================================================
#For Documentation: http://www.cryst.chem.uu.nl/spek/platon/CIF-VALIDATION.pdf
#===============================================================================
#>>> The Following Model and Quality ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
# Format: alert-number_ALERT_alert-type_alert-level text

#220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.40 Ratio
#==============================================================================
#==============================================================================

#===============================================================================
#>>> The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
#761_ALERT_1_A CIF Contains no X-H Bonds ...................... ?
#762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles .......... ?
#==============================================================================
#125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ?
#==============================================================================

# ALERT_Level and ALERT_Type Summary
# ==================================
# 2 ALERT_Level_A = In General: Serious Problem.
# 2 ALERT_Level_C = Check & Explain.

# 2 ALERT_Type_1 CIF Construction/Syntax Error, Inconsistent or Missing Data.
# 1 ALERT_Type_2 Indicator that the Structure Model may be Wrong or Deficient.
# 1 ALERT_Type_4 Improvement, Methodology, Query or Suggestion.
#==============================================================================