#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:36:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179756 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/52/7005297.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_7005297
loop_
_publ_author_name
'Brinkmann, Christine'
'García, Felipe'
'Morey, James V.'
'McPartlin, Mary'
'Singh, Sanjay'
'Wheatley, Andrew E. H.'
'Wright, Dominic S.'
_publ_section_title
;
 Stepwise nucleophilic substitution of manganocene, syntheses and
 structures of the dimer [CpMn(hpp)]2 and the unusual manganate cage
 [LiMn(hpp)3]2 (hppH =
 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2,a]pyrimidine).
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1570
_journal_page_last               1572
_journal_paper_doi               10.1039/b700409e
_journal_year                    2007
_chemical_formula_sum            'C42 H72 Li2 Mn2 N18'
_chemical_formula_weight         952.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.668(3)
_cell_length_b                   18.026(4)
_cell_length_c                   18.697(4)
_cell_measurement_reflns_used    16469
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     4727.3(19)
_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      180(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25912
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0296P)²+4.8780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                7110
_reflns_number_total             9235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700409e.txt
_cod_data_source_block           mw0603
_cod_original_cell_volume        4727.3(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7005297
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Mn1 Mn 0.22642(4) 0.88653(3) 0.09520(3) 0.02324(17) Uani 0.5207(8) 1 d P A 1
Mn2 Mn 0.31094(4) 0.89872(4) 0.30884(3) 0.02355(17) Uani 0.5207(8) 1 d P A 1
Li1 Li 0.13649(5) 0.88537(4) 0.20406(4) 0.02350(18) Uani 0.5207(8) 1 d P A 1
Li2 Li 0.39445(5) 0.93223(4) 0.19695(4) 0.02351(18) Uani 0.5207(8) 1 d P A 1
Li1' Li 0.22642(4) 0.88653(3) 0.09520(3) 0.02324(17) Uani 0.4793(8) 1 d P A 2
Li2' Li 0.31094(4) 0.89872(4) 0.30884(3) 0.02355(17) Uani 0.4793(8) 1 d P A 2
Mn1' Mn 0.13649(5) 0.88537(4) 0.20406(4) 0.02350(18) Uani 0.4793(8) 1 d P A 2
Mn2' Mn 0.39445(5) 0.93223(4) 0.19695(4) 0.02351(18) Uani 0.4793(8) 1 d P A 2
N1 N 0.17886(13) 0.97510(10) 0.14549(10) 0.0235(4) Uani 1 1 d . . .
N2 N 0.21081(15) 1.09777(11) 0.19019(11) 0.0287(5) Uani 1 1 d . . .
N3 N 0.30647(13) 0.99710(10) 0.24956(10) 0.0231(4) Uani 1 1 d . . .
N4 N 0.10810(15) 0.93934(12) 0.29410(11) 0.0293(5) Uani 1 1 d . . .
N5 N 0.11856(15) 0.98261(12) 0.41566(12) 0.0337(5) Uani 1 1 d . . .
N6 N 0.24439(14) 0.91581(11) 0.38914(11) 0.0283(5) Uani 1 1 d . . .
N7 N 0.38782(15) 0.99581(11) 0.10285(11) 0.0284(5) Uani 1 1 d . . .
N8 N 0.34309(15) 1.03556(11) -0.02323(11) 0.0312(5) Uani 1 1 d . . .
N9 N 0.28253(15) 0.92480(11) 0.01372(11) 0.0277(5) Uani 1 1 d . . .
N10 N 0.02176(15) 0.83584(12) 0.12729(12) 0.0311(5) Uani 1 1 d . . .
N11 N -0.02121(15) 0.73850(12) 0.03845(13) 0.0366(5) Uani 1 1 d . . .
N12 N 0.12301(14) 0.80462(11) 0.05918(12) 0.0289(5) Uani 1 1 d . . .
N13 N 0.24301(14) 0.80612(10) 0.24317(11) 0.0250(4) Uani 1 1 d . . .
N14 N 0.31925(15) 0.70269(11) 0.20804(12) 0.0285(5) Uani 1 1 d . . .
N15 N 0.34231(14) 0.82483(11) 0.16944(11) 0.0244(4) Uani 1 1 d . . .
N16 N 0.45093(14) 0.86296(11) 0.35344(11) 0.0291(5) Uani 1 1 d . . .
N17 N 0.61640(15) 0.84708(12) 0.37371(12) 0.0329(5) Uani 1 1 d . . .
N18 N 0.52382(14) 0.92524(11) 0.27753(11) 0.0287(5) Uani 1 1 d . . .
C1 C 0.0985(2) 1.00573(15) 0.08645(16) 0.0417(7) Uani 1 1 d . A .
H1A H 0.0801 0.9709 0.0452 0.050 Uiso 1 1 calc R . .
H1B H 0.0444 1.0123 0.1058 0.050 Uiso 1 1 calc R . .
C2 C 0.1230(2) 1.07856(15) 0.05850(15) 0.0399(7) Uani 1 1 d . . .
H2A H 0.1770 1.0728 0.0389 0.048 Uiso 1 1 calc R A .
H2B H 0.0693 1.0971 0.0188 0.048 Uiso 1 1 calc R . .
C3 C 0.1473(2) 1.13175(15) 0.12328(16) 0.0437(7) Uani 1 1 d . A .
H3A H 0.0891 1.1475 0.1336 0.052 Uiso 1 1 calc R . .
H3B H 0.1777 1.1754 0.1102 0.052 Uiso 1 1 calc R . .
C4 C 0.2511(2) 1.14962(15) 0.25069(15) 0.0415(7) Uani 1 1 d . A .
H4A H 0.2010 1.1814 0.2576 0.050 Uiso 1 1 calc R . .
H4B H 0.2978 1.1808 0.2377 0.050 Uiso 1 1 calc R . .
C5 C 0.2979(2) 1.10904(15) 0.32259(14) 0.0356(6) Uani 1 1 d . . .
H5A H 0.2501 1.0861 0.3419 0.043 Uiso 1 1 calc R A .
H5B H 0.3352 1.1431 0.3599 0.043 Uiso 1 1 calc R . .
C6 C 0.36159(19) 1.05055(15) 0.30437(15) 0.0355(6) Uani 1 1 d . A .
H6A H 0.4084 1.0743 0.2846 0.043 Uiso 1 1 calc R . .
H6B H 0.3954 1.0246 0.3498 0.043 Uiso 1 1 calc R . .
C7 C 0.23187(16) 1.02374(13) 0.19490(13) 0.0225(5) Uani 1 1 d . A .
C8 C 0.02254(19) 0.98534(16) 0.27031(14) 0.0359(6) Uani 1 1 d . A .
H8A H -0.0133 0.9726 0.2195 0.043 Uiso 1 1 calc R . .
H8B H 0.0406 1.0372 0.2711 0.043 Uiso 1 1 calc R . .
C9 C -0.03905(19) 0.97359(17) 0.32174(15) 0.0399(7) Uani 1 1 d . . .
H9A H -0.0556 0.9216 0.3226 0.048 Uiso 1 1 calc R A .
H9B H -0.0974 1.0021 0.3043 0.048 Uiso 1 1 calc R . .
C10 C 0.01713(19) 0.99868(16) 0.39875(15) 0.0359(6) Uani 1 1 d . A .
H10A H 0.0086 1.0517 0.4030 0.043 Uiso 1 1 calc R . .
H10B H -0.0076 0.9743 0.4354 0.043 Uiso 1 1 calc R . .
C11 C 0.1716(2) 0.99414(16) 0.49338(14) 0.0379(7) Uani 1 1 d . A .
H11A H 0.1528 0.9572 0.5240 0.045 Uiso 1 1 calc R . .
H11B H 0.1564 1.0427 0.5092 0.045 Uiso 1 1 calc R . .
C12 C 0.2778(2) 0.98887(15) 0.50479(15) 0.0383(7) Uani 1 1 d . . .
H12A H 0.3118 0.9885 0.5578 0.046 Uiso 1 1 calc R A .
H12B H 0.2995 1.0311 0.4820 0.046 Uiso 1 1 calc R . .
C13 C 0.29610(19) 0.91808(15) 0.46879(14) 0.0353(6) Uani 1 1 d . A .
H13A H 0.3639 0.9135 0.4751 0.042 Uiso 1 1 calc R . .
H13B H 0.2768 0.8763 0.4937 0.042 Uiso 1 1 calc R . .
C14 C 0.15737(17) 0.94460(13) 0.36629(13) 0.0256(5) Uani 1 1 d . A .
C15 C 0.4314(2) 1.06866(14) 0.11980(15) 0.0347(6) Uani 1 1 d . A .
H15A H 0.4746 1.0688 0.1703 0.042 Uiso 1 1 calc R . .
H15B H 0.3824 1.1055 0.1171 0.042 Uiso 1 1 calc R . .
C16 C 0.4860(2) 1.08844(15) 0.06489(17) 0.0399(7) Uani 1 1 d . . .
H16A H 0.5180 1.1357 0.0783 0.048 Uiso 1 1 calc R A .
H16B H 0.5336 1.0509 0.0658 0.048 Uiso 1 1 calc R . .
C17 C 0.4158(2) 1.09295(15) -0.01158(16) 0.0407(7) Uani 1 1 d . A .
H17A H 0.3853 1.1413 -0.0180 0.049 Uiso 1 1 calc R . .
H17B H 0.4494 1.0879 -0.0489 0.049 Uiso 1 1 calc R . .
C18 C 0.2814(2) 1.03209(16) -0.09975(14) 0.0384(7) Uani 1 1 d . A .
H18A H 0.3185 1.0167 -0.1324 0.046 Uiso 1 1 calc R . .
H18B H 0.2561 1.0811 -0.1153 0.046 Uiso 1 1 calc R . .
C19 C 0.2001(2) 0.97893(16) -0.10783(15) 0.0405(7) Uani 1 1 d . . .
H19A H 0.1523 1.0008 -0.0879 0.049 Uiso 1 1 calc R A .
H19B H 0.1706 0.9675 -0.1602 0.049 Uiso 1 1 calc R . .
C20 C 0.2390(2) 0.90933(15) -0.06553(14) 0.0360(6) Uani 1 1 d . A .
H20A H 0.1878 0.8737 -0.0712 0.043 Uiso 1 1 calc R . .
H20B H 0.2863 0.8876 -0.0863 0.043 Uiso 1 1 calc R . .
C21 C 0.33826(17) 0.98467(13) 0.03098(13) 0.0239(5) Uani 1 1 d . A .
C22 C -0.0719(2) 0.82849(18) 0.13828(18) 0.0469(8) Uani 1 1 d . A .
H22A H -0.1165 0.8599 0.1025 0.056 Uiso 1 1 calc R . .
H22B H -0.0687 0.8459 0.1880 0.056 Uiso 1 1 calc R . .
C23 C -0.1080(3) 0.7516(2) 0.1296(2) 0.0677(10) Uani 1 1 d . . .
H23A H -0.1725 0.7509 0.1334 0.081 Uiso 1 1 calc R A .
H23B H -0.0686 0.7212 0.1696 0.081 Uiso 1 1 calc R . .
C24 C -0.1073(2) 0.72040(17) 0.05723(19) 0.0498(8) Uani 1 1 d . A .
H24A H -0.1135 0.6669 0.0588 0.060 Uiso 1 1 calc R . .
H24B H -0.1618 0.7392 0.0185 0.060 Uiso 1 1 calc R . .
C25 C -0.0126(2) 0.69983(15) -0.02763(16) 0.0420(7) Uani 1 1 d . A .
H25A H -0.0712 0.7062 -0.0679 0.050 Uiso 1 1 calc R . .
H25B H -0.0045 0.6472 -0.0167 0.050 Uiso 1 1 calc R . .
C26 C 0.0700(2) 0.72722(16) -0.05319(16) 0.0395(7) Uani 1 1 d . . .
H26A H 0.0900 0.6891 -0.0820 0.047 Uiso 1 1 calc R A .
H26B H 0.0514 0.7709 -0.0844 0.047 Uiso 1 1 calc R . .
C27 C 0.15033(19) 0.74589(15) 0.01579(15) 0.0344(6) Uani 1 1 d . A .
H27A H 0.1680 0.7019 0.0466 0.041 Uiso 1 1 calc R . .
H27B H 0.2055 0.7617 0.0011 0.041 Uiso 1 1 calc R . .
C28 C 0.04093(17) 0.79389(13) 0.07507(13) 0.0258(5) Uani 1 1 d . A .
C29 C 0.2021(2) 0.75318(14) 0.28492(16) 0.0395(7) Uani 1 1 d . A .
H29A H 0.2492 0.7409 0.3318 0.047 Uiso 1 1 calc R . .
H29B H 0.1479 0.7756 0.2963 0.047 Uiso 1 1 calc R . .
C30 C 0.1705(2) 0.68302(14) 0.23956(17) 0.0379(7) Uani 1 1 d . . .
H30A H 0.1251 0.6949 0.1917 0.046 Uiso 1 1 calc R A .
H30B H 0.1403 0.6494 0.2661 0.046 Uiso 1 1 calc R . .
C31 C 0.2576(2) 0.64770(14) 0.22795(16) 0.0378(7) Uani 1 1 d . A .
H31A H 0.2928 0.6224 0.2734 0.045 Uiso 1 1 calc R . .
H31B H 0.2385 0.6110 0.1884 0.045 Uiso 1 1 calc R . .
C32 C 0.3969(2) 0.67098(15) 0.18465(16) 0.0383(7) Uani 1 1 d . A .
H32A H 0.3714 0.6459 0.1371 0.046 Uiso 1 1 calc R . .
H32B H 0.4303 0.6346 0.2212 0.046 Uiso 1 1 calc R . .
C33 C 0.4658(2) 0.73067(16) 0.17697(17) 0.0404(7) Uani 1 1 d . . .
H33A H 0.5020 0.7488 0.2259 0.048 Uiso 1 1 calc R A .
H33B H 0.5101 0.7110 0.1520 0.048 Uiso 1 1 calc R . .
C34 C 0.4078(2) 0.79256(16) 0.13151(16) 0.0387(7) Uani 1 1 d . A .
H34A H 0.4502 0.8309 0.1235 0.046 Uiso 1 1 calc R . .
H34B H 0.3714 0.7736 0.0830 0.046 Uiso 1 1 calc R . .
C35 C 0.30175(16) 0.77765(13) 0.20683(12) 0.0223(5) Uani 1 1 d . A .
C36 C 0.4590(2) 0.80132(15) 0.40506(15) 0.0366(6) Uani 1 1 d . A .
H36A H 0.4650 0.7553 0.3800 0.044 Uiso 1 1 calc R . .
H36B H 0.4019 0.7985 0.4210 0.044 Uiso 1 1 calc R . .
C37 C 0.5453(2) 0.81144(16) 0.47264(15) 0.0392(7) Uani 1 1 d . . .
H37A H 0.5484 0.7719 0.5085 0.047 Uiso 1 1 calc R A .
H37B H 0.5415 0.8585 0.4968 0.047 Uiso 1 1 calc R . .
C38 C 0.63219(19) 0.80963(15) 0.44514(15) 0.0373(7) Uani 1 1 d . A .
H38A H 0.6850 0.8332 0.4819 0.045 Uiso 1 1 calc R . .
H38B H 0.6497 0.7584 0.4401 0.045 Uiso 1 1 calc R . .
C39 C 0.70090(18) 0.85049(16) 0.34876(15) 0.0367(6) Uani 1 1 d . A .
H39A H 0.7271 0.8010 0.3494 0.044 Uiso 1 1 calc R . .
H39B H 0.7485 0.8810 0.3831 0.044 Uiso 1 1 calc R . .
C40 C 0.6796(2) 0.88235(17) 0.27035(16) 0.0414(7) Uani 1 1 d . . .
H40A H 0.7381 0.8981 0.2607 0.050 Uiso 1 1 calc R A .
H40B H 0.6491 0.8453 0.2335 0.050 Uiso 1 1 calc R . .
C41 C 0.61369(19) 0.94805(16) 0.26600(16) 0.0374(6) Uani 1 1 d . A .
H41A H 0.6445 0.9842 0.3037 0.045 Uiso 1 1 calc R . .
H41B H 0.6013 0.9714 0.2174 0.045 Uiso 1 1 calc R . .
C42 C 0.53006(17) 0.87930(13) 0.33515(13) 0.0259(5) Uani 1 1 d . A .
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn1 N9 109.82(8) . . ?
N1 Mn1 N12 112.49(8) . . ?
N9 Mn1 N12 114.26(9) . . ?
N1 Mn1 N15 114.23(8) . . ?
N9 Mn1 N15 103.82(8) . . ?
N12 Mn1 N15 101.80(8) . . ?
N1 Mn1 Li2 78.98(6) . . ?
N9 Mn1 Li2 86.57(6) . . ?
N12 Mn1 Li2 148.53(7) . . ?
N15 Mn1 Li2 48.36(6) . . ?
N1 Mn1 Li1 50.81(6) . . ?
N9 Mn1 Li1 160.48(7) . . ?
N12 Mn1 Li1 76.73(6) . . ?
N15 Mn1 Li1 88.74(6) . . ?
Li2 Mn1 Li1 90.99(3) . . ?
N6 Mn2 N16 112.38(9) . . ?
N6 Mn2 N3 108.42(8) . . ?
N16 Mn2 N3 110.55(8) . . ?
N6 Mn2 N13 107.32(8) . . ?
N16 Mn2 N13 103.17(8) . . ?
N3 Mn2 N13 114.99(8) . . ?
N6 Mn2 Li1 89.52(7) . . ?
N16 Mn2 Li1 149.91(7) . . ?
N3 Mn2 Li1 79.44(6) . . ?
N13 Mn2 Li1 48.71(6) . . ?
N6 Mn2 Li2 158.68(7) . . ?
N16 Mn2 Li2 76.62(7) . . ?
N3 Mn2 Li2 50.73(6) . . ?
N13 Mn2 Li2 88.36(6) . . ?
Li1 Mn2 Li2 90.34(3) . . ?
N10 Li1 N13 108.77(9) . . ?
N10 Li1 N4 116.54(9) . . ?
N13 Li1 N4 109.99(8) . . ?
N10 Li1 N1 105.65(8) . . ?
N13 Li1 N1 113.35(8) . . ?
N4 Li1 N1 102.49(8) . . ?
N10 Li1 Mn2 159.10(7) . . ?
N13 Li1 Mn2 50.38(6) . . ?
N4 Li1 Mn2 75.38(6) . . ?
N1 Li1 Mn2 87.10(6) . . ?
N10 Li1 Mn1 87.62(7) . . ?
N13 Li1 Mn1 77.93(6) . . ?
N4 Li1 Mn1 148.31(7) . . ?
N1 Li1 Mn1 48.56(6) . . ?
Mn2 Li1 Mn1 88.77(3) . . ?
N15 Li2 N7 112.30(8) . . ?
N15 Li2 N18 108.48(8) . . ?
N7 Li2 N18 117.36(9) . . ?
N15 Li2 N3 112.70(8) . . ?
N7 Li2 N3 101.49(8) . . ?
N18 Li2 N3 104.13(8) . . ?
N15 Li2 Mn1 50.62(6) . . ?
N7 Li2 Mn1 76.71(6) . . ?
N18 Li2 Mn1 159.10(7) . . ?
N3 Li2 Mn1 86.79(6) . . ?
N15 Li2 Mn2 76.94(6) . . ?
N7 Li2 Mn2 146.56(7) . . ?
N18 Li2 Mn2 87.17(7) . . ?
N3 Li2 Mn2 47.74(5) . . ?
Mn1 Li2 Mn2 87.29(3) . . ?
C7 N1 C1 116.6(2) . . ?
C7 N1 Mn1 127.59(16) . . ?
C1 N1 Mn1 104.56(16) . . ?
C7 N1 Li1 109.69(14) . . ?
C1 N1 Li1 112.27(16) . . ?
Mn1 N1 Li1 80.63(7) . . ?
C7 N2 C4 123.0(2) . . ?
C7 N2 C3 122.8(2) . . ?
C4 N2 C3 114.2(2) . . ?
C7 N3 C6 117.08(19) . . ?
C7 N3 Mn2 126.80(15) . . ?
C6 N3 Mn2 105.23(15) . . ?
C7 N3 Li2 107.79(14) . . ?
C6 N3 Li2 112.97(15) . . ?
Mn2 N3 Li2 81.53(7) . . ?
C14 N4 C8 115.5(2) . . ?
C14 N4 Li1 132.16(17) . . ?
C8 N4 Li1 112.03(15) . . ?
C14 N5 C11 122.0(2) . . ?
C14 N5 C10 122.8(2) . . ?
C11 N5 C10 113.8(2) . . ?
C14 N6 C13 118.7(2) . . ?
C14 N6 Mn2 116.39(16) . . ?
C13 N6 Mn2 122.49(17) . . ?
C21 N7 C15 115.3(2) . . ?
C21 N7 Li2 129.96(16) . . ?
C15 N7 Li2 113.88(16) . . ?
C21 N8 C17 123.6(2) . . ?
C21 N8 C18 122.8(2) . . ?
C17 N8 C18 113.3(2) . . ?
C21 N9 C20 117.1(2) . . ?
C21 N9 Mn1 116.27(15) . . ?
C20 N9 Mn1 122.61(17) . . ?
C28 N10 C22 117.7(2) . . ?
C28 N10 Li1 116.85(16) . . ?
C22 N10 Li1 123.52(18) . . ?
C24 N11 C25 113.4(2) . . ?
C24 N11 C28 122.5(2) . . ?
C25 N11 C28 123.7(2) . . ?
C28 N12 C27 115.5(2) . . ?
C28 N12 Mn1 130.50(16) . . ?
C27 N12 Mn1 113.67(16) . . ?
C35 N13 C29 116.3(2) . . ?
C35 N13 Li1 127.52(15) . . ?
C29 N13 Li1 104.53(16) . . ?
C35 N13 Mn2 109.15(15) . . ?
C29 N13 Mn2 113.37(16) . . ?
Li1 N13 Mn2 80.91(7) . . ?
C35 N14 C31 123.0(2) . . ?
C35 N14 C32 122.8(2) . . ?
C31 N14 C32 114.1(2) . . ?
C35 N15 C34 116.8(2) . . ?
C35 N15 Li2 130.05(16) . . ?
C34 N15 Li2 103.98(16) . . ?
C35 N15 Mn1 105.95(15) . . ?
C34 N15 Mn1 113.31(15) . . ?
Li2 N15 Mn1 81.02(7) . . ?
C42 N16 C36 115.5(2) . . ?
C42 N16 Mn2 131.23(17) . . ?
C36 N16 Mn2 112.50(17) . . ?
C42 N17 C38 123.2(2) . . ?
C42 N17 C39 123.5(2) . . ?
C38 N17 C39 113.2(2) . . ?
C42 N18 C41 116.2(2) . . ?
C42 N18 Li2 117.31(16) . . ?
C41 N18 Li2 123.81(16) . . ?
C2 C1 N1 111.8(2) . . ?
C3 C2 C1 107.6(2) . . ?
C2 C3 N2 111.4(2) . . ?
N2 C4 C5 110.9(2) . . ?
C4 C5 C6 106.7(2) . . ?
N3 C6 C5 111.4(2) . . ?
N1 C7 N3 117.8(2) . . ?
N1 C7 N2 121.2(2) . . ?
N3 C7 N2 121.0(2) . . ?
N4 C8 C9 110.2(2) . . ?
C8 C9 C10 107.7(2) . . ?
N5 C10 C9 112.7(2) . . ?
N5 C11 C12 111.2(2) . . ?
C11 C12 C13 107.6(2) . . ?
N6 C13 C12 111.9(2) . . ?
N6 C14 N4 118.9(2) . . ?
N6 C14 N5 121.2(2) . . ?
N4 C14 N5 119.9(2) . . ?
N7 C15 C16 110.5(2) . . ?
C17 C16 C15 107.9(2) . . ?
N8 C17 C16 111.9(2) . . ?
N8 C18 C19 112.0(2) . . ?
C20 C19 C18 108.2(2) . . ?
N9 C20 C19 111.1(2) . . ?
N9 C21 N8 121.2(2) . . ?
N9 C21 N7 118.5(2) . . ?
N8 C21 N7 120.3(2) . . ?
N10 C22 C23 113.2(3) . . ?
C22 C23 C24 111.3(3) . . ?
N11 C24 C23 112.3(2) . . ?
N11 C25 C26 112.9(2) . . ?
C27 C26 C25 107.5(2) . . ?
N12 C27 C26 111.4(2) . . ?
N10 C28 N12 118.6(2) . . ?
N10 C28 N11 121.4(2) . . ?
N12 C28 N11 119.9(2) . . ?
C30 C29 N13 110.5(2) . . ?
C29 C30 C31 107.5(2) . . ?
N14 C31 C30 111.5(2) . . ?
N14 C32 C33 110.7(2) . . ?
C34 C33 C32 107.3(2) . . ?
N15 C34 C33 111.2(2) . . ?
N13 C35 N15 117.9(2) . . ?
N13 C35 N14 120.7(2) . . ?
N15 C35 N14 121.4(2) . . ?
N16 C36 C37 110.4(2) . . ?
C36 C37 C38 107.2(2) . . ?
N17 C38 C37 112.3(2) . . ?
N17 C39 C40 111.9(2) . . ?
C41 C40 C39 107.2(2) . . ?
N18 C41 C40 111.2(2) . . ?
N18 C42 N16 118.8(2) . . ?
N18 C42 N17 120.9(2) . . ?
N16 C42 N17 120.3(2) . . ?
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 N1 2.075(2) . ?
Mn1 N9 2.051(2) . ?
Mn1 N12 2.082(2) . ?
Mn1 N15 2.162(2) . ?
Mn1 Li2 2.7620(13) . ?
Mn1 Li1 2.7303(11) . ?
Mn2 N6 2.039(2) . ?
Mn2 N16 2.080(2) . ?
Mn2 N3 2.082(2) . ?
Mn2 N13 2.138(2) . ?
Mn2 Li1 2.7405(14) . ?
Mn2 Li2 2.7825(11) . ?
Li1 N10 2.068(2) . ?
Li1 N13 2.085(2) . ?
Li1 N4 2.089(2) . ?
Li1 N1 2.145(2) . ?
Li2 N15 2.090(2) . ?
Li2 N7 2.078(2) . ?
Li2 N18 2.053(2) . ?
Li2 N3 2.178(2) . ?
N1 C7 1.344(3) . ?
N1 C1 1.467(3) . ?
N2 C7 1.367(3) . ?
N2 C4 1.453(3) . ?
N2 C3 1.458(3) . ?
N3 C7 1.348(3) . ?
N3 C6 1.465(3) . ?
N4 C14 1.335(3) . ?
N4 C8 1.461(3) . ?
N5 C14 1.398(3) . ?
N5 C11 1.449(3) . ?
N5 C10 1.457(3) . ?
N6 C14 1.327(3) . ?
N6 C13 1.461(3) . ?
N7 C21 1.343(3) . ?
N7 C15 1.454(3) . ?
N8 C21 1.384(3) . ?
N8 C17 1.455(3) . ?
N8 C18 1.453(3) . ?
N9 C21 1.335(3) . ?
N9 C20 1.458(3) . ?
N10 C28 1.329(3) . ?
N10 C22 1.453(3) . ?
N11 C24 1.444(4) . ?
N11 C25 1.456(4) . ?
N11 C28 1.390(3) . ?
N12 C28 1.336(3) . ?
N12 C27 1.459(3) . ?
N13 C35 1.345(3) . ?
N13 C29 1.468(3) . ?
N14 C35 1.374(3) . ?
N14 C31 1.462(3) . ?
N14 C32 1.451(3) . ?
N15 C35 1.345(3) . ?
N15 C34 1.470(3) . ?
N16 C42 1.335(3) . ?
N16 C36 1.453(3) . ?
N17 C42 1.388(3) . ?
N17 C38 1.453(3) . ?
N17 C39 1.448(3) . ?
N18 C42 1.340(3) . ?
N18 C41 1.456(3) . ?
C1 C2 1.495(4) . ?
C2 C3 1.504(4) . ?
C4 C5 1.508(4) . ?
C5 C6 1.512(4) . ?
C8 C9 1.515(4) . ?
C9 C10 1.504(4) . ?
C11 C12 1.512(4) . ?
C12 C13 1.503(4) . ?
C15 C16 1.517(4) . ?
C16 C17 1.500(4) . ?
C18 C19 1.502(4) . ?
C19 C20 1.504(4) . ?
C22 C23 1.475(5) . ?
C23 C24 1.467(5) . ?
C25 C26 1.510(4) . ?
C26 C27 1.508(4) . ?
C29 C30 1.518(4) . ?
C30 C31 1.499(4) . ?
C32 C33 1.512(4) . ?
C33 C34 1.506(4) . ?
C36 C37 1.515(4) . ?
C37 C38 1.508(4) . ?
C39 C40 1.519(4) . ?
C40 C41 1.515(4) . ?
