#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:00:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180118 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/16/7101661.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_7101661
loop_
_publ_author_name
'Stey, Thomas'
'Henn, Julian'
'Stalke, Dietmar'
_publ_section_title
;
 The P(bth)2- anion as a Janus head staple between lithium and
 manganese (bth = benzothiazol-2-yl, C7H4NS).
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              413
_journal_page_last               415
_journal_paper_doi               10.1039/b612247g
_journal_year                    2007
_chemical_formula_moiety         'C28 H18 Li Mn N2 O4 P S2, [C7 H8]2.50'
_chemical_formula_sum            'C45.5 H38 Li Mn N2 O4 P S2'
_chemical_formula_weight         888.69
_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                 120.372(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   27.957(12)
_cell_length_b                   16.397(7)
_cell_length_c                   21.612(9)
_cell_measurement_reflns_used    6321
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.638
_cell_measurement_theta_min      2.484
_cell_volume                     8547(6)
_computing_cell_refinement       'SAINT-NT V5/6.0'
_computing_data_collection       'SMART_NT V5.6'
_computing_data_reduction        'SAINT-NT V5/6.0'
_computing_molecular_graphics    'XP in SHELXTL-97'
_computing_publication_material  'XP in SHELXTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker Smart Apex with D8-Goniometer'
_diffrn_measurement_method       'omega 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  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29568
_diffrn_reflns_theta_full        26.53
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.0 (Sheldrick 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8630
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1126P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                5406
_reflns_number_total             8630
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            b612247g.txt
_cod_data_source_block           compound_Schafstein
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7101661
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
Mn1 Mn 0.18064(2) 1.08088(4) 0.28501(3) 0.03191(18) Uani 1 1 d . . .
Mn2 Mn 0.20616(2) 1.05714(4) 0.11175(3) 0.03494(18) Uani 1 1 d . . .
Li1 Li 0.2583(2) 1.2986(4) 0.2353(4) 0.0346(14) Uani 1 1 d . . .
N1 N 0.29028(12) 0.89598(19) 0.28781(17) 0.0319(7) Uani 1 1 d . . .
N2 N 0.16701(11) 0.85073(19) 0.21432(17) 0.0321(7) Uani 1 1 d . . .
O1 O 0.07440(12) 1.14238(19) 0.16755(17) 0.0534(8) Uani 1 1 d . . .
O2 O 0.24322(12) 1.22765(18) 0.29578(16) 0.0470(7) Uani 1 1 d . . .
O3 O 0.09425(14) 1.1266(2) 0.03997(18) 0.0743(11) Uani 1 1 d . . .
O4 O 0.24789(12) 1.22066(18) 0.16279(16) 0.0468(7) Uani 1 1 d . . .
P1 P 0.20374(4) 1.01316(6) 0.21099(5) 0.0301(2) Uani 1 1 d . . .
S1 S 0.32685(4) 1.04362(7) 0.31298(7) 0.0528(3) Uani 1 1 d . . .
S2 S 0.09245(4) 0.93424(7) 0.10730(6) 0.0466(3) Uani 1 1 d . . .
C1 C 0.27359(14) 0.9708(2) 0.2720(2) 0.0319(9) Uani 1 1 d . . .
C2 C 0.37531(15) 0.9660(2) 0.3524(2) 0.0410(10) Uani 1 1 d . . .
C3 C 0.43319(16) 0.9705(3) 0.3981(3) 0.0541(12) Uani 1 1 d . . .
H3 H 0.4512 1.0206 0.4115 0.065 Uiso 1 1 calc R . .
C4 C 0.46229(17) 0.8990(3) 0.4225(3) 0.0545(12) Uani 1 1 d . . .
H4 H 0.5007 0.9007 0.4514 0.065 Uiso 1 1 calc R . .
C5 C 0.43545(16) 0.8245(3) 0.4048(2) 0.0508(12) Uani 1 1 d . . .
H5 H 0.4560 0.7770 0.4232 0.061 Uiso 1 1 calc R . .
C6 C 0.37868(15) 0.8194(3) 0.3604(2) 0.0436(10) Uani 1 1 d . . .
H6 H 0.3610 0.7690 0.3481 0.052 Uiso 1 1 calc R . .
C7 C 0.34846(14) 0.8911(2) 0.3343(2) 0.0327(9) Uani 1 1 d . . .
C8 C 0.15903(14) 0.9211(2) 0.1832(2) 0.0331(9) Uani 1 1 d . . .
C9 C 0.07422(15) 0.8382(3) 0.1208(2) 0.0401(10) Uani 1 1 d . . .
C10 C 0.02384(16) 0.7963(3) 0.0813(2) 0.0494(12) Uani 1 1 d . . .
H10 H -0.0058 0.8200 0.0411 0.059 Uiso 1 1 calc R . .
C11 C 0.01925(17) 0.7195(3) 0.1032(3) 0.0538(13) Uani 1 1 d . . .
H11 H -0.0136 0.6904 0.0772 0.065 Uiso 1 1 calc R . .
C12 C 0.06320(18) 0.6855(3) 0.1634(3) 0.0541(12) Uani 1 1 d . . .
H12 H 0.0589 0.6341 0.1782 0.065 Uiso 1 1 calc R . .
C13 C 0.11355(16) 0.7250(3) 0.2027(3) 0.0465(11) Uani 1 1 d . . .
H13 H 0.1429 0.7006 0.2428 0.056 Uiso 1 1 calc R . .
C14 C 0.11908(14) 0.8024(2) 0.1805(2) 0.0355(9) Uani 1 1 d . . .
C30 C 0.11700(16) 1.1173(2) 0.2115(2) 0.0371(9) Uani 1 1 d . . .
C31 C 0.21797(15) 1.1673(3) 0.2887(2) 0.0361(9) Uani 1 1 d . . .
C32 C 0.14408(16) 0.9933(2) 0.3233(2) 0.0397(10) Uani 1 1 d . . .
H32 H 0.1139 0.9606 0.2937 0.048 Uiso 1 1 calc R . .
C33 C 0.14218(18) 1.0729(3) 0.3488(2) 0.0433(10) Uani 1 1 d . . .
H33 H 0.1104 1.1016 0.3388 0.052 Uiso 1 1 calc R . .
C34 C 0.19722(18) 1.1001(3) 0.3919(2) 0.0445(10) Uani 1 1 d . . .
H34 H 0.2079 1.1500 0.4153 0.053 Uiso 1 1 calc R . .
C35 C 0.23330(18) 1.0394(3) 0.3936(2) 0.0441(10) Uani 1 1 d . . .
H35 H 0.2718 1.0421 0.4181 0.053 Uiso 1 1 calc R . .
C36 C 0.20070(17) 0.9739(3) 0.3516(2) 0.0403(10) Uani 1 1 d . . .
H36 H 0.2141 0.9255 0.3436 0.048 Uiso 1 1 calc R . .
C37 C 0.13844(18) 1.0977(3) 0.0707(2) 0.0446(10) Uani 1 1 d . . .
C38 C 0.23195(16) 1.1535(3) 0.1463(2) 0.0368(9) Uani 1 1 d . . .
C39 C 0.1891(2) 0.9569(3) 0.0393(3) 0.0572(13) Uani 1 1 d . . .
H39 H 0.1563 0.9269 0.0182 0.069 Uiso 1 1 calc R . .
C40 C 0.1989(2) 1.0286(3) 0.0114(3) 0.0640(14) Uani 1 1 d . . .
H40 H 0.1738 1.0545 -0.0311 0.077 Uiso 1 1 calc R . .
C41 C 0.2532(3) 1.0536(3) 0.0589(4) 0.0719(17) Uani 1 1 d . . .
H41 H 0.2707 1.0990 0.0535 0.086 Uiso 1 1 calc R . .
C42 C 0.2769(2) 0.9974(4) 0.1171(3) 0.0748(17) Uani 1 1 d . . .
H42 H 0.3126 0.9997 0.1566 0.090 Uiso 1 1 calc R . .
C43 C 0.2372(2) 0.9387(3) 0.1046(3) 0.0570(13) Uani 1 1 d . . .
H43 H 0.2417 0.8948 0.1344 0.068 Uiso 1 1 calc R . .
C57 C 0.1119(4) 0.3155(5) 0.3087(4) 0.137(3) Uani 1 1 d . . .
H57A H 0.0808 0.2884 0.2697 0.206 Uiso 1 1 calc R . .
H57B H 0.1455 0.2977 0.3110 0.206 Uiso 1 1 calc R . .
H57C H 0.1080 0.3734 0.3011 0.206 Uiso 1 1 calc R . .
C58 C 0.1140(3) 0.2959(4) 0.3753(4) 0.0862(18) Uani 1 1 d . . .
C59 C 0.0689(3) 0.2575(4) 0.3755(5) 0.098(2) Uani 1 1 d . . .
H59 H 0.0363 0.2472 0.3327 0.118 Uiso 1 1 calc R . .
C60 C 0.0737(3) 0.2358(4) 0.4392(6) 0.103(2) Uani 1 1 d . . .
H60 H 0.0452 0.2065 0.4392 0.123 Uiso 1 1 calc R . .
C61 C 0.1212(4) 0.2567(4) 0.5056(5) 0.108(2) Uani 1 1 d . . .
H61 H 0.1231 0.2445 0.5488 0.130 Uiso 1 1 calc R . .
C62 C 0.1617(3) 0.2932(5) 0.5042(5) 0.120(3) Uani 1 1 d . . .
H62 H 0.1931 0.3068 0.5474 0.144 Uiso 1 1 calc R . .
C63 C 0.1596(3) 0.3133(4) 0.4381(4) 0.092(2) Uani 1 1 d . . .
H63 H 0.1898 0.3382 0.4390 0.111 Uiso 1 1 calc R . .
C51 C 0.3734(3) 0.8274(3) 0.5739(3) 0.100 Uiso 0.70 1 d PGD A 1
C52 C 0.4060(4) 0.8484(4) 0.6458(3) 0.100 Uiso 0.70 1 d PGD A 1
H52 H 0.4113 0.8113 0.6813 0.120 Uiso 0.70 1 calc PR A 1
C53 C 0.4307(3) 0.9249(4) 0.6647(3) 0.100 Uiso 0.70 1 d PGD A 1
H53 H 0.4525 0.9390 0.7128 0.120 Uiso 0.70 1 calc PR A 1
C54 C 0.4228(3) 0.9804(3) 0.6117(4) 0.100 Uiso 0.70 1 d PGD A 1
H54 H 0.4394 1.0316 0.6244 0.120 Uiso 0.70 1 calc PR A 1
C55 C 0.3902(3) 0.9594(4) 0.5398(3) 0.100 Uiso 0.70 1 d PGD A 1
H55 H 0.3849 0.9965 0.5044 0.120 Uiso 0.70 1 calc PR A 1
C56 C 0.3655(3) 0.8829(4) 0.5209(3) 0.100 Uiso 0.70 1 d PGD A 1
H56 H 0.3437 0.8688 0.4728 0.120 Uiso 0.70 1 calc PR A 1
C50 C 0.3472(3) 0.7479(4) 0.5575(5) 0.100 Uiso 0.70 1 d PD A 1
H50A H 0.3307(10) 0.7424(5) 0.518(2) 0.150 Uiso 0.70 1 calc PR A 1
H50B H 0.3287(11) 0.7448(5) 0.5726(10) 0.150 Uiso 0.70 1 calc PR A 1
H50C H 0.3687(13) 0.7159(19) 0.5734(10) 0.150 Uiso 0.70 1 calc PR A 1
C51' C 0.3555(5) 1.1641(7) 0.0255(6) 0.100 Uiso 0.30 1 d PGD B 2
C52' C 0.3774(7) 1.1913(8) 0.0956(7) 0.100 Uiso 0.30 1 d PGD B 2
H52' H 0.3686 1.2431 0.1044 0.120 Uiso 0.30 1 calc PR B 2
C53' C 0.4124(8) 1.1411(11) 0.1526(6) 0.100 Uiso 0.30 1 d PGD B 2
H53' H 0.4270 1.1593 0.1995 0.120 Uiso 0.30 1 calc PR B 2
C54' C 0.4255(7) 1.0637(10) 0.1394(7) 0.100 Uiso 0.30 1 d PGD B 2
H54' H 0.4488 1.0301 0.1776 0.120 Uiso 0.30 1 calc PR B 2
C55' C 0.4036(8) 1.0364(8) 0.0693(9) 0.100 Uiso 0.30 1 d PGD B 2
H55' H 0.4124 0.9846 0.0605 0.120 Uiso 0.30 1 calc PR B 2
C56' C 0.3686(7) 1.0866(9) 0.0124(6) 0.100 Uiso 0.30 1 d PGD B 2
H56' H 0.3540 1.0684 -0.0345 0.120 Uiso 0.30 1 calc PR B 2
C50' C 0.3186(7) 1.2145(10) -0.0324(9) 0.100 Uiso 0.30 1 d PD B 2
H50D H 0.3072 1.1869 -0.0769 0.150 Uiso 0.30 1 calc PR B 2
H50E H 0.3370 1.2645 -0.0312 0.150 Uiso 0.30 1 calc PR B 2
H50F H 0.2867 1.2264 -0.0283 0.150 Uiso 0.30 1 calc PR B 2
C80 C -0.0163(6) 1.0122(7) 0.1862(6) 0.062(4) Uani 0.50 1 d PGD C -1
H80 H -0.0245 1.0516 0.1513 0.074 Uiso 0.50 1 calc PR C -1
C81 C -0.0207(5) 0.9299(7) 0.1685(5) 0.073(4) Uani 0.50 1 d PGD C -1
H81 H -0.0319 0.9144 0.1217 0.088 Uiso 0.50 1 calc PR C -1
C82 C -0.0084(9) 0.8710(5) 0.2207(7) 0.097(9) Uani 0.50 1 d PGD C -1
H82 H -0.0114 0.8160 0.2088 0.117 Uiso 0.50 1 calc PR C -1
C83 C 0.0082(8) 0.8943(4) 0.2905(6) 0.064(4) Uani 0.50 1 d PGD C -1
H83 H 0.0165 0.8548 0.3254 0.077 Uiso 0.50 1 calc PR C -1
C84 C 0.0126(6) 0.9765(5) 0.3082(5) 0.063(4) Uani 0.50 1 d PGD C -1
C85 C 0.0003(9) 1.0354(4) 0.2561(7) 0.067(3) Uani 0.50 1 d PGD C -1
H85 H 0.0033 1.0905 0.2679 0.080 Uiso 0.50 1 calc PR C -1
C79 C 0.0304(4) 1.0017(6) 0.3814(5) 0.080(4) Uani 0.50 1 d PD C -1
H79A H 0.0371(6) 0.953(3) 0.412(2) 0.120 Uiso 0.50 1 calc PR C -1
H79B H 0.0011(19) 1.035(2) 0.3815(5) 0.120 Uiso 0.50 1 calc PR C -1
H79C H 0.065(2) 1.034(2) 0.4007(14) 0.120 Uiso 0.50 1 calc PR C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
C31 Mn1 C30 94.21(18) . .
C31 Mn1 C34 91.93(17) . .
C30 Mn1 C34 119.11(17) . .
C31 Mn1 C33 120.46(17) . .
C30 Mn1 C33 89.68(17) . .
C34 Mn1 C33 38.48(16) . .
C31 Mn1 C35 98.28(17) . .
C30 Mn1 C35 154.07(16) . .
C34 Mn1 C35 38.20(16) . .
C33 Mn1 C35 64.41(17) . .
C31 Mn1 C32 156.36(17) . .
C30 Mn1 C32 96.40(16) . .
C34 Mn1 C32 64.47(16) . .
C33 Mn1 C32 38.83(15) . .
C35 Mn1 C32 64.35(16) . .
C31 Mn1 C36 133.28(17) . .
C30 Mn1 C36 132.21(16) . .
C34 Mn1 C36 63.73(17) . .
C33 Mn1 C36 64.26(16) . .
C35 Mn1 C36 38.02(15) . .
C32 Mn1 C36 38.33(14) . .
C31 Mn1 P1 92.98(13) . .
C30 Mn1 P1 92.68(13) . .
C34 Mn1 P1 147.35(13) . .
C33 Mn1 P1 146.21(12) . .
C35 Mn1 P1 109.18(13) . .
C32 Mn1 P1 107.51(12) . .
C36 Mn1 P1 90.08(12) . .
C38 Mn2 C37 88.86(19) . .
C38 Mn2 C40 116.23(19) . .
C37 Mn2 C40 92.6(2) . .
C38 Mn2 C41 91.16(18) . .
C37 Mn2 C41 122.3(2) . .
C40 Mn2 C41 38.2(2) . .
C38 Mn2 C39 153.82(17) . .
C37 Mn2 C39 97.7(2) . .
C40 Mn2 C39 38.53(18) . .
C41 Mn2 C39 63.90(19) . .
C38 Mn2 C42 102.7(2) . .
C37 Mn2 C42 156.8(2) . .
C40 Mn2 C42 64.3(2) . .
C41 Mn2 C42 38.8(2) . .
C39 Mn2 C42 63.4(2) . .
C38 Mn2 C43 138.69(19) . .
C37 Mn2 C43 132.0(2) . .
C40 Mn2 C43 64.2(2) . .
C41 Mn2 C43 63.9(2) . .
C39 Mn2 C43 37.97(19) . .
C42 Mn2 C43 37.49(19) . .
C38 Mn2 P1 94.96(12) . .
C37 Mn2 P1 93.30(13) . .
C40 Mn2 P1 148.34(15) . .
C41 Mn2 P1 144.0(2) . .
C39 Mn2 P1 109.82(14) . .
C42 Mn2 P1 105.45(19) . .
C43 Mn2 P1 89.25(14) . .
O4 Li1 O2 98.9(3) . .
O4 Li1 N1 121.7(4) . 4
O2 Li1 N1 107.2(3) . 4
O4 Li1 N2 114.5(3) . 4
O2 Li1 N2 114.3(3) . 4
N1 Li1 N2 100.7(3) 4 4
C1 N1 C7 111.8(3) . .
C1 N1 Li1 125.8(3) . 4_545
C7 N1 Li1 121.7(3) . 4_545
C8 N2 C14 111.3(3) . .
C8 N2 Li1 121.5(3) . 4_545
C14 N2 Li1 120.2(3) . 4_545
C31 O2 Li1 137.0(3) . .
C38 O4 Li1 138.4(3) . .
C1 P1 C8 102.74(17) . .
C1 P1 Mn1 104.62(13) . .
C8 P1 Mn1 103.83(11) . .
C1 P1 Mn2 105.34(12) . .
C8 P1 Mn2 106.61(13) . .
Mn1 P1 Mn2 130.66(5) . .
C2 S1 C1 90.06(19) . .
C9 S2 C8 89.68(19) . .
N1 C1 S1 114.2(3) . .
N1 C1 P1 130.7(3) . .
S1 C1 P1 115.0(2) . .
C7 C2 C3 120.7(4) . .
C7 C2 S1 109.5(3) . .
C3 C2 S1 129.8(3) . .
C4 C3 C2 118.2(4) . .
C3 C4 C5 121.0(4) . .
C6 C5 C4 121.2(4) . .
C5 C6 C7 118.7(4) . .
C2 C7 C6 120.2(3) . .
C2 C7 N1 114.4(3) . .
C6 C7 N1 125.4(3) . .
N2 C8 S2 114.5(3) . .
N2 C8 P1 130.1(3) . .
S2 C8 P1 115.0(2) . .
C14 C9 C10 120.9(4) . .
C14 C9 S2 109.7(3) . .
C10 C9 S2 129.5(4) . .
C11 C10 C9 118.6(4) . .
C10 C11 C12 120.2(4) . .
C11 C12 C13 122.3(4) . .
C12 C13 C14 118.1(4) . .
C13 C14 C9 119.8(3) . .
C13 C14 N2 125.3(4) . .
C9 C14 N2 114.8(4) . .
O1 C30 Mn1 174.7(3) . .
O2 C31 Mn1 174.9(3) . .
C36 C32 C33 106.9(4) . .
C36 C32 Mn1 70.9(2) . .
C33 C32 Mn1 70.0(2) . .
C34 C33 C32 107.6(4) . .
C34 C33 Mn1 70.7(2) . .
C32 C33 Mn1 71.2(2) . .
C35 C34 C33 108.9(4) . .
C35 C34 Mn1 71.6(2) . .
C33 C34 Mn1 70.8(2) . .
C34 C35 C36 107.6(4) . .
C34 C35 Mn1 70.2(2) . .
C36 C35 Mn1 71.0(2) . .
C35 C36 C32 109.0(4) . .
C35 C36 Mn1 70.9(2) . .
C32 C36 Mn1 70.8(2) . .
O3 C37 Mn2 175.5(4) . .
O4 C38 Mn2 173.4(3) . .
C43 C39 C40 108.2(5) . .
C43 C39 Mn2 71.6(3) . .
C40 C39 Mn2 69.8(3) . .
C41 C40 C39 107.7(5) . .
C41 C40 Mn2 71.2(3) . .
C39 C40 Mn2 71.6(3) . .
C40 C41 C42 107.9(5) . .
C40 C41 Mn2 70.6(2) . .
C42 C41 Mn2 71.4(3) . .
C43 C42 C41 107.9(5) . .
C43 C42 Mn2 71.6(3) . .
C41 C42 Mn2 69.8(3) . .
C42 C43 C39 108.3(5) . .
C42 C43 Mn2 70.9(3) . .
C39 C43 Mn2 70.5(3) . .
C63 C58 C59 119.0(7) . .
C63 C58 C57 120.0(7) . .
C59 C58 C57 121.0(8) . .
C60 C59 C58 119.3(7) . .
C59 C60 C61 121.6(7) . .
C62 C61 C60 118.0(8) . .
C61 C62 C63 122.2(8) . .
C58 C63 C62 119.7(6) . .
C52 C51 C56 120.0 . .
C52 C51 C50 117.5(4) . .
C56 C51 C50 122.5(4) . .
C51 C52 C53 120.0 . .
C54 C53 C52 120.0 . .
C53 C54 C55 120.0 . .
C56 C55 C54 120.0 . .
C55 C56 C51 120.0 . .
C52' C51' C56' 120.0 . .
C52' C51' C50' 119.8(6) . .
C56' C51' C50' 120.2(6) . .
C53' C52' C51' 120.0 . .
C52' C53' C54' 120.0 . .
C55' C54' C53' 120.0 . .
C54' C55' C56' 120.0 . .
C55' C56' C51' 120.0 . .
C81 C80 C85 120.0 . .
C82 C81 C80 120.0 . .
C83 C82 C81 120.0 . .
C82 C83 C84 120.0 . .
C85 C84 C83 120.0 . .
C85 C84 C79 119.5(5) . .
C83 C84 C79 120.5(5) . .
C84 C85 C80 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C31 1.737(4) .
Mn1 C30 1.785(4) .
Mn1 C34 2.137(4) .
Mn1 C33 2.138(4) .
Mn1 C35 2.155(4) .
Mn1 C32 2.155(4) .
Mn1 C36 2.156(4) .
Mn1 P1 2.2920(12) .
Mn2 C38 1.741(5) .
Mn2 C37 1.765(4) .
Mn2 C40 2.127(4) .
Mn2 C41 2.134(4) .
Mn2 C39 2.151(4) .
Mn2 C42 2.156(4) .
Mn2 C43 2.165(5) .
Mn2 P1 2.2958(14) .
Li1 O4 1.926(7) .
Li1 O2 1.948(7) .
Li1 N1 1.990(7) 4
Li1 N2 1.995(7) 4
N1 C1 1.296(5) .
N1 C7 1.417(4) .
N1 Li1 1.990(7) 4_545
N2 C8 1.297(5) .
N2 C14 1.403(4) .
N2 Li1 1.995(7) 4_545
O1 C30 1.160(5) .
O2 C31 1.180(5) .
O3 C37 1.167(5) .
O4 C38 1.173(5) .
P1 C1 1.852(4) .
P1 C8 1.856(4) .
S1 C2 1.736(4) .
S1 C1 1.759(4) .
S2 C9 1.725(4) .
S2 C8 1.764(4) .
C2 C7 1.387(5) .
C2 C3 1.408(5) .
C3 C4 1.371(6) .
C4 C5 1.382(6) .
C5 C6 1.381(5) .
C6 C7 1.390(5) .
C9 C14 1.394(5) .
C9 C10 1.403(5) .
C10 C11 1.374(6) .
C11 C12 1.378(7) .
C12 C13 1.384(6) .
C13 C14 1.393(6) .
C32 C36 1.415(5) .
C32 C33 1.427(6) .
C33 C34 1.409(6) .
C34 C35 1.404(6) .
C35 C36 1.404(6) .
C39 C43 1.404(7) .
C39 C40 1.412(7) .
C40 C41 1.396(8) .
C41 C42 1.424(8) .
C42 C43 1.389(7) .
C57 C58 1.447(9) .
C58 C63 1.342(9) .
C58 C59 1.412(8) .
C59 C60 1.360(10) .
C60 C61 1.418(10) .
C61 C62 1.293(9) .
C62 C63 1.439(9) .
C51 C52 1.3900 .
C51 C56 1.3900 .
C51 C50 1.449(6) .
C52 C53 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C55 C56 1.3900 .
C51' C52' 1.3900 .
C51' C56' 1.3900 .
C51' C50' 1.417(8) .
C52' C53' 1.3900 .
C53' C54' 1.3900 .
C54' C55' 1.3900 .
C55' C56' 1.3900 .
C80 C81 1.3900 .
C80 C85 1.3900 .
C81 C82 1.3900 .
C82 C83 1.3900 .
C83 C84 1.3900 .
C84 C85 1.3900 .
C84 C79 1.457(8) .
