data_submission
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
#TrackingRef '1.cif'

_publ_contact_author_name        'En-Qing Gao'
_publ_contact_author_address     
;
Department of Chemistry,
East China Normal University,
Shanghai 200062, China.
;
_publ_contact_author_email       eqgao@chem.ecnu.edu.cn
_publ_contact_author_phone       86-21-62233404
_publ_contact_author_fax         86-21-62233404
_publ_author_name                'En-Qing Gao'

data_1
_database_code_depnum_ccdc_archive 'CCDC 842830'
#TrackingRef '1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 Mn2 N8 O9'
_chemical_formula_weight         676.38

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'
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           Triclinic
_symmetry_space_group_name_H-M   'P-1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3288(3)
_cell_length_b                   12.8219(4)
_cell_length_c                   13.9669(5)
_cell_angle_alpha                100.5100(10)
_cell_angle_beta                 100.8400(10)
_cell_angle_gamma                108.7500(10)
_cell_volume                     1339.05(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       yellow
_exptl_crystal_colour            block
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7859
_exptl_absorpt_correction_T_max  0.8629
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16866
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         26.01
_reflns_number_total             5214
_reflns_number_gt                4859
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0411P)^2^+0.7934P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5214
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0753
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_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 0.78480(3) 0.67398(2) 0.500286(18) 0.02177(8) Uani 1 1 d . . .
Mn2 Mn 1.0000 1.0000 0.5000 0.02257(9) Uani 1 2 d S . .
Mn3 Mn 1.0000 0.5000 0.5000 0.02190(9) Uani 1 2 d S . .
C1 C 0.5787(2) 0.75454(16) 0.28925(13) 0.0284(4) Uani 1 1 d . . .
H1A H 0.5102 0.7598 0.3340 0.034 Uiso 1 1 calc R . .
C2 C 0.5013(2) 0.71601(16) 0.18694(13) 0.0288(4) Uani 1 1 d . . .
H2A H 0.3805 0.6958 0.1631 0.035 Uiso 1 1 calc R . .
C3 C 0.6010(2) 0.70692(15) 0.11874(13) 0.0259(3) Uani 1 1 d . . .
C4 C 0.7809(2) 0.74008(17) 0.15954(14) 0.0327(4) Uani 1 1 d . . .
H4A H 0.8529 0.7360 0.1166 0.039 Uiso 1 1 calc R . .
C5 C 0.8544(2) 0.77873(16) 0.26195(14) 0.0308(4) Uani 1 1 d . . .
H5A H 0.9751 0.8010 0.2878 0.037 Uiso 1 1 calc R . .
C6 C 0.5215(2) 0.66276(14) 0.00810(12) 0.0260(4) Uani 1 1 d . . .
C7 C 0.3645(2) 0.67196(16) -0.03764(13) 0.0307(4) Uani 1 1 d . . .
H7A H 0.3082 0.7068 0.0018 0.037 Uiso 1 1 calc R . .
C8 C 0.2909(2) 0.62988(16) -0.14110(13) 0.0299(4) Uani 1 1 d . . .
H8A H 0.1882 0.6389 -0.1707 0.036 Uiso 1 1 calc R . .
C9 C 0.3703(2) 0.57432(14) -0.20046(12) 0.0244(3) Uani 1 1 d . . .
C10 C 0.5265(2) 0.56481(16) -0.15580(13) 0.0303(4) Uani 1 1 d . . .
H10A H 0.5808 0.5280 -0.1951 0.036 Uiso 1 1 calc R . .
C11 C 0.6020(2) 0.60972(16) -0.05311(13) 0.0319(4) Uani 1 1 d . . .
H11A H 0.7083 0.6044 -0.0244 0.038 Uiso 1 1 calc R . .
C12 C 0.2874(2) 0.52309(14) -0.31250(12) 0.0250(3) Uani 1 1 d . . .
C13 C 0.9915(2) 0.88469(15) 0.68351(12) 0.0257(4) Uani 1 1 d . . .
C14 C 1.0765(2) 0.90983(14) 0.79445(12) 0.0255(3) Uani 1 1 d . . .
C15 C 1.2359(2) 0.99946(16) 0.83872(13) 0.0309(4) Uani 1 1 d . . .
H15A H 1.2927 1.0413 0.7989 0.037 Uiso 1 1 calc R . .
C16 C 1.3117(2) 1.02756(16) 0.94170(14) 0.0321(4) Uani 1 1 d . . .
H16A H 1.4197 1.0873 0.9701 0.039 Uiso 1 1 calc R . .
C17 C 1.2279(2) 0.96722(15) 1.00319(13) 0.0286(4) Uani 1 1 d . . .
C18 C 1.0709(3) 0.87453(17) 0.95730(14) 0.0367(4) Uani 1 1 d . . .
H18A H 1.0150 0.8314 0.9966 0.044 Uiso 1 1 calc R . .
C19 C 0.9967(3) 0.84554(16) 0.85426(14) 0.0345(4) Uani 1 1 d . . .
H19A H 0.8927 0.7826 0.8249 0.041 Uiso 1 1 calc R . .
C20 C 1.3047(2) 1.00413(15) 1.11411(13) 0.0287(4) Uani 1 1 d . . .
C21 C 1.4072(3) 1.11753(17) 1.16332(15) 0.0409(5) Uani 1 1 d . . .
H21A H 1.4290 1.1708 1.1256 0.049 Uiso 1 1 calc R . .
C22 C 1.4771(3) 1.15303(17) 1.26597(15) 0.0408(5) Uani 1 1 d . . .
H22A H 1.5469 1.2292 1.2967 0.049 Uiso 1 1 calc R . .
C23 C 1.3494(3) 0.96658(16) 1.27777(14) 0.0315(4) Uani 1 1 d . . .
H23A H 1.3313 0.9148 1.3171 0.038 Uiso 1 1 calc R . .
C24 C 1.2785(3) 0.92879(16) 1.17502(14) 0.0319(4) Uani 1 1 d . . .
H24A H 1.2121 0.8518 1.1457 0.038 Uiso 1 1 calc R . .
O1 O 0.82667(16) 0.81709(10) 0.42481(8) 0.0264(3) Uani 1 1 d . . .
O2 O 0.18305(18) 0.56349(11) -0.35420(9) 0.0340(3) Uani 1 1 d . . .
O3 O 0.32945(18) 0.44465(11) -0.35476(9) 0.0323(3) Uani 1 1 d . . .
O4 O 1.0452(2) 0.96205(12) 0.64111(10) 0.0416(4) Uani 1 1 d . . .
O5 O 0.87199(19) 0.79005(12) 0.64263(9) 0.0381(3) Uani 1 1 d . . .
O6 O 1.50748(18) 1.11449(11) 1.42228(9) 0.0324(3) Uani 1 1 d . . .
O7 O 0.7521(2) 1.02033(15) 0.50830(14) 0.0440(4) Uani 1 1 d . . .
H7C H 0.712(4) 1.062(3) 0.484(2) 0.066 Uiso 1 1 d . . .
H7B H 0.681(4) 0.977(3) 0.518(2) 0.066 Uiso 1 1 d . . .
O8 O 0.52416(19) 0.67087(13) 0.50633(12) 0.0390(3) Uani 1 1 d . . .
H8C H 0.499(4) 0.721(3) 0.523(2) 0.059 Uiso 1 1 d . . .
H8B H 0.439(4) 0.618(3) 0.489(2) 0.059 Uiso 1 1 d . . .
N1 N 0.75278(19) 0.78446(11) 0.32451(10) 0.0233(3) Uani 1 1 d . . .
N2 N 1.4448(2) 1.07793(13) 1.32223(11) 0.0281(3) Uani 1 1 d . . .
N3 N 1.0575(2) 0.67804(13) 0.48383(12) 0.0315(3) Uani 1 1 d . . .
N4 N 1.1320(2) 0.70477(13) 0.42184(12) 0.0310(3) Uani 1 1 d . . .
N5 N 1.2067(3) 0.73160(18) 0.36305(16) 0.0491(5) Uani 1 1 d . . .
N6 N 0.79212(19) 0.53058(12) 0.57233(11) 0.0269(3) Uani 1 1 d . . .
N7 N 0.8214(2) 0.54129(13) 0.66234(12) 0.0301(3) Uani 1 1 d . . .
N8 N 0.8488(3) 0.5496(2) 0.74732(14) 0.0514(5) Uani 1 1 d . . .
O9 O 0.0741(16) 0.6341(13) 0.1325(7) 0.076(3) Uani 0.53(4) 1 d P A 1
O9' O 0.0349(15) 0.574(3) 0.091(3) 0.138(9) Uani 0.47(4) 1 d P A 2

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 0.02565(14) 0.02006(13) 0.01565(13) 0.00222(10) 0.00172(10) 0.00675(10)
Mn2 0.02803(19) 0.02119(18) 0.01385(17) 0.00361(13) 0.00203(14) 0.00556(14)
Mn3 0.02452(18) 0.02343(18) 0.01678(18) 0.00513(13) 0.00310(13) 0.00895(14)
C1 0.0296(9) 0.0348(9) 0.0212(8) 0.0069(7) 0.0071(7) 0.0126(8)
C2 0.0253(8) 0.0342(9) 0.0219(9) 0.0047(7) 0.0006(7) 0.0090(7)
C3 0.0293(9) 0.0254(8) 0.0181(8) 0.0033(6) 0.0013(7) 0.0080(7)
C4 0.0293(9) 0.0445(11) 0.0206(9) 0.0037(8) 0.0058(7) 0.0118(8)
C5 0.0248(8) 0.0391(10) 0.0233(9) 0.0048(7) 0.0021(7) 0.0093(8)
C6 0.0286(9) 0.0258(8) 0.0174(8) 0.0031(6) 0.0012(7) 0.0061(7)
C7 0.0314(9) 0.0375(10) 0.0201(9) 0.0011(7) 0.0046(7) 0.0137(8)
C8 0.0271(9) 0.0365(10) 0.0218(9) 0.0030(7) 0.0004(7) 0.0119(8)
C9 0.0296(9) 0.0214(8) 0.0154(8) 0.0021(6) 0.0006(6) 0.0052(7)
C10 0.0350(9) 0.0331(9) 0.0211(9) 0.0013(7) 0.0047(7) 0.0150(8)
C11 0.0313(9) 0.0393(10) 0.0220(9) 0.0024(7) -0.0008(7) 0.0163(8)
C12 0.0281(8) 0.0223(8) 0.0177(8) 0.0027(6) 0.0017(6) 0.0042(7)
C13 0.0307(9) 0.0268(9) 0.0171(8) 0.0029(7) 0.0040(7) 0.0101(7)
C14 0.0322(9) 0.0241(8) 0.0171(8) 0.0040(6) 0.0031(7) 0.0090(7)
C15 0.0354(10) 0.0304(9) 0.0207(9) 0.0092(7) 0.0047(7) 0.0040(8)
C16 0.0328(9) 0.0308(9) 0.0219(9) 0.0056(7) 0.0008(7) 0.0017(8)
C17 0.0367(10) 0.0276(9) 0.0187(8) 0.0060(7) 0.0033(7) 0.0105(8)
C18 0.0438(11) 0.0347(10) 0.0211(9) 0.0098(8) 0.0065(8) 0.0005(8)
C19 0.0365(10) 0.0304(9) 0.0237(9) 0.0055(7) 0.0034(8) -0.0010(8)
C20 0.0346(9) 0.0292(9) 0.0191(9) 0.0054(7) 0.0037(7) 0.0100(8)
C21 0.0613(13) 0.0291(10) 0.0231(9) 0.0098(8) 0.0056(9) 0.0063(9)
C22 0.0608(13) 0.0253(9) 0.0235(10) 0.0052(7) 0.0043(9) 0.0037(9)
C23 0.0412(10) 0.0280(9) 0.0221(9) 0.0091(7) 0.0058(7) 0.0087(8)
C24 0.0394(10) 0.0261(9) 0.0231(9) 0.0047(7) 0.0047(7) 0.0061(8)
O1 0.0357(7) 0.0220(6) 0.0127(5) 0.0024(4) -0.0022(5) 0.0053(5)
O2 0.0422(7) 0.0370(7) 0.0181(6) -0.0002(5) -0.0036(5) 0.0191(6)
O3 0.0407(7) 0.0297(7) 0.0192(6) -0.0036(5) -0.0024(5) 0.0147(6)
O4 0.0569(9) 0.0349(7) 0.0186(6) 0.0100(5) -0.0011(6) 0.0030(7)
O5 0.0456(8) 0.0338(7) 0.0175(6) -0.0010(5) 0.0018(6) 0.0000(6)
O6 0.0404(7) 0.0353(7) 0.0147(6) 0.0032(5) 0.0012(5) 0.0105(6)
O7 0.0444(9) 0.0462(9) 0.0612(10) 0.0293(8) 0.0277(8) 0.0264(7)
O8 0.0263(7) 0.0291(7) 0.0523(9) -0.0021(7) 0.0075(6) 0.0067(6)
N1 0.0299(7) 0.0204(7) 0.0142(7) 0.0033(5) 0.0003(5) 0.0063(6)
N2 0.0343(8) 0.0299(8) 0.0165(7) 0.0042(6) 0.0032(6) 0.0102(6)
N3 0.0303(8) 0.0300(8) 0.0368(9) 0.0140(7) 0.0107(7) 0.0108(7)
N4 0.0281(8) 0.0269(8) 0.0398(9) 0.0124(7) 0.0068(7) 0.0116(6)
N5 0.0504(11) 0.0554(12) 0.0617(13) 0.0344(10) 0.0317(10) 0.0258(9)
N6 0.0290(7) 0.0272(7) 0.0241(8) 0.0071(6) 0.0074(6) 0.0093(6)
N7 0.0289(8) 0.0347(8) 0.0282(9) 0.0092(6) 0.0104(6) 0.0114(7)
N8 0.0503(11) 0.0802(15) 0.0280(10) 0.0176(9) 0.0153(8) 0.0250(11)
O9 0.047(4) 0.077(6) 0.113(5) 0.028(4) 0.028(3) 0.028(3)
O9' 0.065(4) 0.147(17) 0.212(18) 0.119(16) 0.036(7) 0.012(7)

_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 O5 2.0923(13) . ?
Mn1 O3 2.1365(12) 2_665 ?
Mn1 O8 2.1761(15) . ?
Mn1 O1 2.2433(12) . ?
Mn1 N6 2.2629(14) . ?
Mn1 N3 2.3102(16) . ?
Mn2 O4 2.1098(12) . ?
Mn2 O4 2.1098(12) 2_776 ?
Mn2 O7 2.1837(15) . ?
Mn2 O7 2.1837(15) 2_776 ?
Mn2 O1 2.2455(12) 2_776 ?
Mn2 O1 2.2455(12) . ?
Mn3 O2 2.1363(12) 1_656 ?
Mn3 O2 2.1363(12) 2_665 ?
Mn3 N3 2.2400(15) . ?
Mn3 N3 2.2400(15) 2_766 ?
Mn3 N6 2.2631(15) 2_766 ?
Mn3 N6 2.2631(15) . ?
C1 N1 1.340(2) . ?
C1 C2 1.376(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.390(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.390(3) . ?
C3 C6 1.484(2) . ?
C4 C5 1.372(3) . ?
C4 H4A 0.9300 . ?
C5 N1 1.334(2) . ?
C5 H5A 0.9300 . ?
C6 C11 1.393(3) . ?
C6 C7 1.395(2) . ?
C7 C8 1.387(2) . ?
C7 H7A 0.9300 . ?
C8 C9 1.388(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.386(2) . ?
C9 C12 1.511(2) . ?
C10 C11 1.382(2) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 O3 1.253(2) . ?
C12 O2 1.254(2) . ?
C13 O5 1.244(2) . ?
C13 O4 1.250(2) . ?
C13 C14 1.505(2) . ?
C14 C15 1.385(3) . ?
C14 C19 1.388(2) . ?
C15 C16 1.386(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.395(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.393(3) . ?
C17 C20 1.483(2) . ?
C18 C19 1.383(3) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.390(3) . ?
C20 C24 1.392(3) . ?
C21 C22 1.371(3) . ?
C21 H21A 0.9300 . ?
C22 N2 1.344(2) . ?
C22 H22A 0.9300 . ?
C23 N2 1.348(2) . ?
C23 C24 1.373(3) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
O1 N1 1.3464(17) . ?
O2 Mn3 2.1363(12) 1_454 ?
O3 Mn1 2.1365(12) 2_665 ?
O6 N2 1.3321(19) . ?
O7 H7C 0.81(3) . ?
O7 H7B 0.73(3) . ?
O8 H8C 0.75(3) . ?
O8 H8B 0.76(3) . ?
N3 N4 1.194(2) . ?
N4 N5 1.157(2) . ?
N6 N7 1.208(2) . ?
N7 N8 1.144(2) . ?

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
O5 Mn1 O3 174.39(6) . 2_665 ?
O5 Mn1 O8 85.32(6) . . ?
O3 Mn1 O8 89.08(6) 2_665 . ?
O5 Mn1 O1 90.89(5) . . ?
O3 Mn1 O1 89.00(5) 2_665 . ?
O8 Mn1 O1 91.25(6) . . ?
O5 Mn1 N6 90.70(5) . . ?
O3 Mn1 N6 90.45(5) 2_665 . ?
O8 Mn1 N6 99.48(6) . . ?
O1 Mn1 N6 169.25(5) . . ?
O5 Mn1 N3 97.16(6) . . ?
O3 Mn1 N3 88.42(6) 2_665 . ?
O8 Mn1 N3 176.51(6) . . ?
O1 Mn1 N3 86.27(5) . . ?
N6 Mn1 N3 82.98(5) . . ?
O4 Mn2 O4 180.000(1) . 2_776 ?
O4 Mn2 O7 94.44(6) . . ?
O4 Mn2 O7 85.56(6) 2_776 . ?
O4 Mn2 O7 85.56(6) . 2_776 ?
O4 Mn2 O7 94.44(6) 2_776 2_776 ?
O7 Mn2 O7 180.00(10) . 2_776 ?
O4 Mn2 O1 89.34(5) . 2_776 ?
O4 Mn2 O1 90.66(5) 2_776 2_776 ?
O7 Mn2 O1 96.27(6) . 2_776 ?
O7 Mn2 O1 83.73(6) 2_776 2_776 ?
O4 Mn2 O1 90.66(5) . . ?
O4 Mn2 O1 89.34(5) 2_776 . ?
O7 Mn2 O1 83.73(6) . . ?
O7 Mn2 O1 96.27(6) 2_776 . ?
O1 Mn2 O1 180.000(1) 2_776 . ?
O2 Mn3 O2 180.000(1) 1_656 2_665 ?
O2 Mn3 N3 90.59(6) 1_656 . ?
O2 Mn3 N3 89.41(6) 2_665 . ?
O2 Mn3 N3 89.41(6) 1_656 2_766 ?
O2 Mn3 N3 90.59(6) 2_665 2_766 ?
N3 Mn3 N3 180.000(1) . 2_766 ?
O2 Mn3 N6 90.89(5) 1_656 2_766 ?
O2 Mn3 N6 89.11(5) 2_665 2_766 ?
N3 Mn3 N6 95.43(5) . 2_766 ?
N3 Mn3 N6 84.57(5) 2_766 2_766 ?
O2 Mn3 N6 89.11(5) 1_656 . ?
O2 Mn3 N6 90.89(5) 2_665 . ?
N3 Mn3 N6 84.57(5) . . ?
N3 Mn3 N6 95.43(5) 2_766 . ?
N6 Mn3 N6 180.000(1) 2_766 . ?
N1 C1 C2 120.10(16) . . ?
N1 C1 H1A 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C1 C2 C3 120.91(16) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 C4 116.47(16) . . ?
C2 C3 C6 122.42(16) . . ?
C4 C3 C6 121.11(16) . . ?
C5 C4 C3 121.24(17) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
N1 C5 C4 120.10(16) . . ?
N1 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C11 C6 C7 118.03(15) . . ?
C11 C6 C3 120.46(15) . . ?
C7 C6 C3 121.51(16) . . ?
C8 C7 C6 121.00(17) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C7 C8 C9 120.13(16) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C10 C9 C8 119.32(15) . . ?
C10 C9 C12 119.85(16) . . ?
C8 C9 C12 120.83(15) . . ?
C11 C10 C9 120.33(17) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C6 121.13(16) . . ?
C10 C11 H11A 119.4 . . ?
C6 C11 H11A 119.4 . . ?
O3 C12 O2 126.30(15) . . ?
O3 C12 C9 117.07(15) . . ?
O2 C12 C9 116.63(15) . . ?
O5 C13 O4 125.81(16) . . ?
O5 C13 C14 117.31(15) . . ?
O4 C13 C14 116.86(15) . . ?
C15 C14 C19 118.92(16) . . ?
C15 C14 C13 119.91(15) . . ?
C19 C14 C13 121.16(16) . . ?
C14 C15 C16 120.72(17) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C15 C16 C17 120.71(17) . . ?
C15 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C18 C17 C16 118.03(16) . . ?
C18 C17 C20 122.16(16) . . ?
C16 C17 C20 119.80(16) . . ?
C19 C18 C17 121.12(17) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C14 120.36(17) . . ?
C18 C19 H19A 119.8 . . ?
C14 C19 H19A 119.8 . . ?
C21 C20 C24 116.12(16) . . ?
C21 C20 C17 121.23(16) . . ?
C24 C20 C17 122.65(16) . . ?
C22 C21 C20 121.81(18) . . ?
C22 C21 H21A 119.1 . . ?
C20 C21 H21A 119.1 . . ?
N2 C22 C21 120.12(18) . . ?
N2 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
N2 C23 C24 120.70(16) . . ?
N2 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C23 C24 C20 120.95(17) . . ?
C23 C24 H24A 119.5 . . ?
C20 C24 H24A 119.5 . . ?
N1 O1 Mn1 114.72(9) . . ?
N1 O1 Mn2 119.77(9) . . ?
Mn1 O1 Mn2 125.18(5) . . ?
C12 O2 Mn3 130.01(11) . 1_454 ?
C12 O3 Mn1 130.86(11) . 2_665 ?
C13 O4 Mn2 141.49(12) . . ?
C13 O5 Mn1 135.61(12) . . ?
Mn2 O7 H7C 126(2) . . ?
Mn2 O7 H7B 122(3) . . ?
H7C O7 H7B 108(3) . . ?
Mn1 O8 H8C 127(2) . . ?
Mn1 O8 H8B 126(2) . . ?
H8C O8 H8B 107(3) . . ?
C5 N1 C1 121.18(15) . . ?
C5 N1 O1 118.97(14) . . ?
C1 N1 O1 119.81(14) . . ?
O6 N2 C22 119.45(15) . . ?
O6 N2 C23 120.29(15) . . ?
C22 N2 C23 120.25(16) . . ?
N4 N3 Mn3 117.75(13) . . ?
N4 N3 Mn1 130.33(13) . . ?
Mn3 N3 Mn1 92.24(6) . . ?
N5 N4 N3 178.9(2) . . ?
N7 N6 Mn1 123.40(12) . . ?
N7 N6 Mn3 115.94(12) . . ?
Mn1 N6 Mn3 92.89(5) . . ?
N8 N7 N6 178.9(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7C O6 0.81(3) 2.12(3) 2.871(2) 155(3) 1_454
O7 H7B O6 0.73(3) 2.05(3) 2.757(2) 166(3) 2_777
O8 H8C O6 0.75(3) 2.13(3) 2.864(2) 167(3) 2_777
O8 H8B N6 0.76(3) 2.12(3) 2.884(2) 175(3) 2_666

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.057

# Attachment '2.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 842831'
#TrackingRef '2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H60 Mn4 N14 O25'
_chemical_formula_weight         1596.98

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'
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           Orthorhombic
_symmetry_space_group_name_H-M   'Aba2 '

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

_cell_length_a                   11.5115(5)
_cell_length_b                   21.5421(10)
_cell_length_c                   26.6893(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6618.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3272
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7868
_exptl_absorpt_correction_T_max  0.9207
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        2.5
_diffrn_reflns_number            39816
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         26.01
_reflns_number_total             6501
_reflns_number_gt                5047
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.1176P)^2^+12.8906P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.26(4)
_refine_ls_number_reflns         6501
_refine_ls_number_parameters     503
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1878
_refine_ls_wR_factor_gt          0.1665
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.074
_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 0.61817(7) 0.18389(3) 0.05276(3) 0.0354(2) Uani 1 1 d D . .
Mn2 Mn 0.87985(7) 0.06264(4) 0.05189(4) 0.0405(2) Uani 1 1 d . . .
C1 C 0.6803(7) 0.0846(3) -0.0604(2) 0.0571(18) Uani 1 1 d . . .
H1A H 0.6292 0.0604 -0.0417 0.068 Uiso 1 1 calc R . .
C2 C 0.6802(7) 0.0801(3) -0.1112(2) 0.0508(16) Uani 1 1 d . . .
H2A H 0.6287 0.0532 -0.1271 0.061 Uiso 1 1 calc R . .
C3 C 0.7579(5) 0.1160(2) -0.1398(2) 0.0364(13) Uani 1 1 d . . .
C4 C 0.8293(6) 0.1550(4) -0.1133(2) 0.0512(16) Uani 1 1 d . . .
H4A H 0.8819 0.1797 -0.1307 0.061 Uiso 1 1 calc R . .
C5 C 0.8256(6) 0.1587(3) -0.0620(2) 0.0510(16) Uani 1 1 d . . .
H5A H 0.8741 0.1862 -0.0452 0.061 Uiso 1 1 calc R . .
C6 C 0.7584(6) 0.1141(2) -0.1954(2) 0.0331(11) Uani 1 1 d . . .
C7 C 0.6717(6) 0.0844(3) -0.2226(2) 0.0463(15) Uani 1 1 d . . .
H7A H 0.6128 0.0635 -0.2057 0.056 Uiso 1 1 calc R . .
C8 C 0.6716(6) 0.0853(3) -0.2740(2) 0.0473(16) Uani 1 1 d . . .
H8A H 0.6129 0.0649 -0.2914 0.057 Uiso 1 1 calc R . .
C9 C 0.7576(5) 0.1160(2) -0.3005(2) 0.0351(12) Uani 1 1 d . . .
C10 C 0.8444(7) 0.1434(4) -0.2736(2) 0.0529(17) Uani 1 1 d . . .
H10A H 0.9048 0.1631 -0.2905 0.063 Uiso 1 1 calc R . .
C11 C 0.8443(6) 0.1426(3) -0.2219(2) 0.0522(17) Uani 1 1 d . . .
H11A H 0.9045 0.1621 -0.2047 0.063 Uiso 1 1 calc R . .
C12 C 0.7584(6) 0.1201(2) -0.3570(2) 0.0359(14) Uani 1 1 d . . .
C13 C 0.3855(6) 0.2068(3) 0.1585(2) 0.0445(14) Uani 1 1 d . . .
H13A H 0.3449 0.1794 0.1381 0.053 Uiso 1 1 calc R . .
C14 C 0.3661(5) 0.2070(3) 0.2097(2) 0.0402(13) Uani 1 1 d . . .
H14A H 0.3120 0.1797 0.2232 0.048 Uiso 1 1 calc R . .
C15 C 0.4255(5) 0.2470(2) 0.24124(19) 0.0329(11) Uani 1 1 d . . .
C16 C 0.5023(7) 0.2876(3) 0.2178(2) 0.0523(17) Uani 1 1 d . . .
H16A H 0.5434 0.3161 0.2371 0.063 Uiso 1 1 calc R . .
C17 C 0.5184(6) 0.2865(3) 0.1674(2) 0.0442(14) Uani 1 1 d . . .
H17A H 0.5696 0.3146 0.1528 0.053 Uiso 1 1 calc R . .
C18 C 0.4112(5) 0.2454(3) 0.29670(19) 0.0324(12) Uani 1 1 d . . .
C19 C 0.3349(6) 0.2036(3) 0.3186(2) 0.0462(15) Uani 1 1 d . . .
H19A H 0.2895 0.1778 0.2987 0.055 Uiso 1 1 calc R . .
C20 C 0.3266(6) 0.2005(3) 0.3700(2) 0.0504(16) Uani 1 1 d . . .
H20A H 0.2747 0.1725 0.3842 0.060 Uiso 1 1 calc R . .
C21 C 0.3925(5) 0.2374(3) 0.4012(2) 0.0367(12) Uani 1 1 d . . .
C22 C 0.4668(5) 0.2799(3) 0.3789(2) 0.0389(13) Uani 1 1 d . . .
H22A H 0.5103 0.3063 0.3991 0.047 Uiso 1 1 calc R . .
C23 C 0.4776(5) 0.2840(3) 0.3280(2) 0.0387(12) Uani 1 1 d . . .
H23A H 0.5291 0.3124 0.3140 0.046 Uiso 1 1 calc R . .
C24 C 0.3827(6) 0.2326(3) 0.4574(2) 0.0398(14) Uani 1 1 d . . .
C25 C 1.0000 0.0000 -0.0397(3) 0.042(2) Uani 1 2 d S . .
C26 C 1.0000 0.0000 -0.0959(3) 0.0315(16) Uani 1 2 d S . .
C27 C 0.9168(9) -0.0307(5) -0.1226(3) 0.061(4) Uani 1 1 d . . .
H27A H 0.8609 -0.0539 -0.1057 0.073 Uiso 1 1 calc R . .
C28 C 0.9146(7) -0.0279(5) -0.1738(3) 0.074(3) Uani 1 1 d . . .
H28A H 0.8525 -0.0457 -0.1909 0.089 Uiso 1 1 calc R . .
C29 C 1.0000 0.0000 -0.2003(2) 0.0320(18) Uani 1 2 d S . .
C30 C 1.0000 0.0000 -0.2566(3) 0.0320(16) Uani 1 2 d S . .
C31 C 0.9093(6) -0.0258(3) -0.2837(2) 0.0435(14) Uani 1 1 d . . .
H31A H 0.8472 -0.0436 -0.2666 0.052 Uiso 1 1 calc R . .
C32 C 0.9089(6) -0.0256(3) -0.3349(2) 0.0502(16) Uani 1 1 d . . .
H32A H 0.8469 -0.0429 -0.3524 0.060 Uiso 1 1 calc R . .
O1 O 0.7526(4) 0.12638(18) 0.01505(18) 0.0494(12) Uani 1 1 d . . .
O2 O 0.6742(5) 0.0988(3) -0.37908(16) 0.0715(16) Uani 1 1 d . . .
O3 O 0.8431(5) 0.1453(3) -0.37746(16) 0.0602(13) Uani 1 1 d . . .
O4 O 0.4788(4) 0.2452(2) 0.08896(14) 0.0402(9) Uani 1 1 d . . .
O5 O 0.3266(5) 0.1886(2) 0.47537(17) 0.0651(14) Uani 1 1 d . . .
O6 O 0.4313(4) 0.2743(2) 0.48302(14) 0.0456(10) Uani 1 1 d . . .
O7 O 0.9313(8) 0.0314(4) -0.01906(18) 0.058(4) Uani 1 1 d . . .
O8 O 1.0000 0.0000 -0.4108(2) 0.062(2) Uani 1 2 d S . .
O9 O 0.4881(5) 0.1138(2) 0.0415(2) 0.0656(15) Uani 1 1 d D . .
H9A H 0.496(8) 0.084(3) 0.062(3) 0.098 Uiso 1 1 d D . .
H9B H 0.428(6) 0.112(4) 0.023(3) 0.098 Uiso 1 1 d D . .
O10 O 0.7449(4) 0.2599(2) 0.06104(19) 0.0547(12) Uani 1 1 d D . .
H10B H 0.743(6) 0.289(2) 0.039(2) 0.082 Uiso 1 1 d D . .
H10C H 0.812(2) 0.242(2) 0.060(3) 0.082 Uiso 1 1 d D . .
O11 O 0.7417(6) -0.0093(3) 0.0488(3) 0.0812(16) Uani 1 1 d D . .
H11B H 0.775(6) -0.029(5) 0.026(3) 0.122 Uiso 1 1 d D . .
H11C H 0.6673(19) -0.009(5) 0.048(2) 0.122 Uiso 1 1 d D . .
O12 O 1.0110(5) 0.1364(2) 0.0483(3) 0.0668(14) Uani 1 1 d D . .
H12A H 1.001(8) 0.163(4) 0.073(3) 0.100 Uiso 1 1 d D . .
H12B H 1.084(3) 0.139(4) 0.041(4) 0.100 Uiso 1 1 d D . .
O13 O 0.3287(8) 0.0887(3) -0.0342(3) 0.107(3) Uani 1 1 d D . .
H13C H 0.345(12) 0.077(5) -0.0657(18) 0.161 Uiso 1 1 d D . .
H13B H 0.307(11) 0.1268(18) -0.039(4) 0.161 Uiso 1 1 d D . .
N1 N 0.7532(5) 0.1234(2) -0.03666(19) 0.0384(13) Uani 1 1 d . . .
N2 N 0.4624(4) 0.2459(2) 0.13832(16) 0.0367(11) Uani 1 1 d . . .
N3 N 1.0000 0.0000 -0.3605(2) 0.0475(19) Uani 1 2 d S . .
N4 N 1.0000 0.0000 0.0951(3) 0.056(2) Uani 1 2 d SD . .
N5 N 1.0664(11) 0.0336(6) 0.1266(4) 0.067(4) Uani 0.50 1 d PD . .
N6 N 1.1245(11) 0.0672(6) 0.1569(4) 0.072(6) Uani 0.50 1 d PD . .
N7 N 0.3414(8) 0.0930(4) -0.2329(4) 0.0501(18) Uiso 0.78(2) 1 d PD A 1
N8 N 0.3628(15) 0.0823(8) -0.1859(5) 0.110(4) Uiso 0.78(2) 1 d PD A 1
N9 N 0.3881(9) 0.0703(5) -0.1386(3) 0.059(2) Uiso 0.78(2) 1 d PD A 1
N7' N 0.364(3) 0.0805(14) -0.2162(13) 0.0501(18) Uiso 0.22(2) 1 d PD A 2
N9' N 0.418(3) 0.0563(18) -0.1307(11) 0.059(2) Uiso 0.22(2) 1 d PD A 2
N8' N 0.384(5) 0.065(3) -0.1720(14) 0.110(4) Uiso 0.22(2) 1 d PD A 2

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 0.0415(4) 0.0478(4) 0.0169(3) 0.0015(4) -0.0016(4) 0.0051(3)
Mn2 0.0516(5) 0.0507(4) 0.0191(4) -0.0013(4) 0.0039(4) 0.0141(4)
C1 0.086(5) 0.058(4) 0.028(3) 0.005(3) 0.009(3) -0.009(4)
C2 0.076(5) 0.056(4) 0.021(3) -0.002(2) -0.001(3) -0.016(3)
C3 0.048(4) 0.044(3) 0.017(3) 0.000(2) 0.003(2) 0.006(3)
C4 0.052(4) 0.079(5) 0.023(3) -0.001(3) -0.001(3) -0.010(3)
C5 0.055(4) 0.077(4) 0.021(3) -0.009(3) -0.003(3) -0.001(3)
C6 0.040(3) 0.040(3) 0.019(2) -0.004(2) -0.0018(19) -0.001(3)
C7 0.052(4) 0.062(4) 0.024(3) 0.002(3) 0.005(3) -0.023(3)
C8 0.050(4) 0.068(4) 0.023(3) -0.003(3) -0.005(2) -0.023(3)
C9 0.040(3) 0.046(3) 0.020(3) 0.000(2) -0.001(2) -0.003(2)
C10 0.061(4) 0.075(4) 0.023(3) 0.004(3) -0.001(3) -0.023(4)
C11 0.058(4) 0.077(4) 0.022(3) -0.004(3) -0.003(3) -0.026(3)
C12 0.040(4) 0.045(3) 0.023(3) -0.008(2) 0.001(2) 0.000(3)
C13 0.046(4) 0.051(3) 0.037(3) -0.008(3) -0.008(3) -0.001(3)
C14 0.046(4) 0.048(3) 0.027(3) -0.001(2) -0.001(2) -0.008(3)
C15 0.040(3) 0.037(3) 0.021(2) 0.000(2) 0.000(2) 0.003(2)
C16 0.066(5) 0.062(4) 0.029(3) -0.004(3) 0.002(3) -0.015(3)
C17 0.050(4) 0.050(3) 0.033(3) 0.001(3) 0.001(3) -0.010(3)
C18 0.035(3) 0.038(3) 0.024(2) -0.002(2) 0.001(2) 0.003(2)
C19 0.060(4) 0.057(4) 0.022(3) -0.004(2) 0.002(3) -0.016(3)
C20 0.058(4) 0.063(4) 0.030(3) -0.004(3) 0.009(3) -0.020(3)
C21 0.041(3) 0.043(3) 0.026(3) -0.003(2) 0.009(2) 0.002(2)
C22 0.047(4) 0.040(3) 0.030(3) -0.012(2) -0.001(2) -0.005(3)
C23 0.045(3) 0.040(3) 0.032(3) -0.002(2) 0.003(2) -0.004(2)
C24 0.053(4) 0.044(3) 0.022(3) 0.000(2) 0.006(2) 0.007(3)
C25 0.048(5) 0.054(5) 0.023(4) 0.000 0.000 0.015(4)
C26 0.039(4) 0.041(4) 0.015(3) 0.000 0.000 0.011(3)
C27 0.073(7) 0.084(9) 0.025(3) 0.000(4) 0.013(4) -0.035(7)
C28 0.072(5) 0.119(7) 0.032(4) 0.002(4) -0.003(3) -0.051(5)
C29 0.049(5) 0.026(4) 0.021(4) 0.000 0.000 -0.003(3)
C30 0.041(4) 0.037(4) 0.018(3) 0.000 0.000 0.000(3)
C31 0.047(4) 0.054(3) 0.029(3) 0.002(3) 0.000(3) -0.009(3)
C32 0.069(5) 0.054(4) 0.028(3) -0.001(3) -0.012(3) -0.011(3)
O1 0.056(3) 0.064(3) 0.028(2) 0.0058(16) -0.0016(19) 0.023(2)
O2 0.076(4) 0.120(4) 0.018(2) -0.005(2) 0.005(2) -0.041(3)
O3 0.070(3) 0.090(3) 0.021(2) 0.009(2) 0.000(2) -0.025(3)
O4 0.046(2) 0.053(2) 0.0214(18) -0.0013(16) 0.0002(16) 0.0073(19)
O5 0.093(4) 0.073(3) 0.029(2) -0.001(2) 0.005(2) -0.028(3)
O6 0.052(3) 0.063(3) 0.0225(18) -0.0035(18) 0.0038(17) 0.000(2)
O7 0.078(7) 0.079(7) 0.019(2) 0.003(3) 0.007(3) 0.023(6)
O8 0.113(6) 0.056(4) 0.018(3) 0.000 0.000 -0.002(4)
O9 0.074(4) 0.060(3) 0.063(4) 0.011(3) -0.024(3) -0.016(3)
O10 0.047(3) 0.069(3) 0.048(3) 0.001(2) -0.011(2) -0.001(2)
O11 0.085(4) 0.074(3) 0.085(5) -0.002(4) -0.003(5) -0.019(3)
O12 0.070(3) 0.062(3) 0.068(4) -0.005(3) 0.024(3) -0.006(2)
O13 0.129(7) 0.086(5) 0.106(6) 0.014(4) -0.041(5) -0.016(5)
N1 0.050(4) 0.050(3) 0.016(2) -0.0028(18) -0.005(2) 0.013(3)
N2 0.042(3) 0.045(3) 0.023(2) 0.0026(18) 0.001(2) 0.006(2)
N3 0.082(6) 0.044(4) 0.016(3) 0.000 0.000 -0.002(4)
N4 0.070(6) 0.077(5) 0.021(4) 0.000 0.000 0.027(4)
N5 0.086(10) 0.087(9) 0.029(6) 0.003(6) -0.002(6) 0.043(8)
N6 0.092(13) 0.094(12) 0.029(6) -0.011(6) -0.012(6) 0.082(11)

_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 O3 2.088(4) 8_645 ?
Mn1 O6 2.145(4) 6_654 ?
Mn1 O9 2.148(5) . ?
Mn1 O10 2.204(5) . ?
Mn1 O1 2.223(4) . ?
Mn1 O4 2.292(4) . ?
Mn2 O2 2.094(5) 8_645 ?
Mn2 O7 2.096(5) . ?
Mn2 O12 2.193(5) . ?
Mn2 O11 2.222(6) . ?
Mn2 O1 2.235(4) . ?
Mn2 N4 2.250(4) . ?
C1 N1 1.343(9) . ?
C1 C2 1.360(8) . ?
C1 H1A 0.9300 . ?
C2 C3 1.408(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.371(9) . ?
C3 C6 1.484(8) . ?
C4 C5 1.372(8) . ?
C4 H4A 0.9300 . ?
C5 N1 1.316(9) . ?
C5 H5A 0.9300 . ?
C6 C11 1.363(9) . ?
C6 C7 1.390(9) . ?
C7 C8 1.372(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.384(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.365(9) . ?
C9 C12 1.511(8) . ?
C10 C11 1.381(8) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 O2 1.224(8) . ?
C12 O3 1.241(8) . ?
C13 N2 1.335(8) . ?
C13 C14 1.384(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.385(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.392(9) . ?
C15 C18 1.490(7) . ?
C16 C17 1.359(8) . ?
C16 H16A 0.9300 . ?
C17 N2 1.335(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.388(9) . ?
C18 C23 1.405(8) . ?
C19 C20 1.376(8) . ?
C19 H19A 0.9300 . ?
C20 C21 1.378(9) . ?
C20 H20A 0.9300 . ?
C21 C22 1.386(8) . ?
C21 C24 1.508(8) . ?
C22 C23 1.367(8) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 O5 1.244(8) . ?
C24 O6 1.260(7) . ?
C25 O7 1.177(7) 2_755 ?
C25 O7 1.177(7) . ?
C25 C26 1.499(10) . ?
C26 C27 1.365(9) . ?
C26 C27 1.365(9) 2_755 ?
C27 C28 1.369(10) . ?
C27 H27A 0.9300 . ?
C28 C29 1.352(8) . ?
C28 H28A 0.9300 . ?
C29 C28 1.352(8) 2_755 ?
C29 C30 1.503(9) . ?
C30 C31 1.386(7) . ?
C30 C31 1.386(7) 2_755 ?
C31 C32 1.367(8) . ?
C31 H31A 0.9300 . ?
C32 N3 1.367(8) . ?
C32 H32A 0.9300 . ?
O1 N1 1.382(7) . ?
O2 Mn2 2.094(5) 8_644 ?
O3 Mn1 2.088(4) 8_644 ?
O4 N2 1.331(5) . ?
O6 Mn1 2.145(4) 6_655 ?
O8 N3 1.344(8) . ?
O9 H9A 0.84(2) . ?
O9 H9B 0.86(2) . ?
O10 H10B 0.85(2) . ?
O10 H10C 0.86(2) . ?
O11 H11B 0.83(2) . ?
O11 H11C 0.86(2) . ?
O12 H12A 0.87(2) . ?
O12 H12B 0.87(2) . ?
O13 H13C 0.898(19) . ?
O13 H13B 0.87(2) . ?
N3 C32 1.367(8) 2_755 ?
N4 N5 1.348(12) . ?
N4 N5 1.348(12) 2_755 ?
N4 Mn2 2.250(4) 2_755 ?
N5 N6 1.276(14) . ?
N7 N8 1.299(12) . ?
N8 N9 1.321(13) . ?
N7' N8' 1.247(17) . ?
N9' N8' 1.184(17) . ?

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
O3 Mn1 O6 176.5(2) 8_645 6_654 ?
O3 Mn1 O9 89.7(2) 8_645 . ?
O6 Mn1 O9 89.34(19) 6_654 . ?
O3 Mn1 O10 93.7(2) 8_645 . ?
O6 Mn1 O10 87.18(17) 6_654 . ?
O9 Mn1 O10 176.2(2) . . ?
O3 Mn1 O1 91.90(18) 8_645 . ?
O6 Mn1 O1 91.50(17) 6_654 . ?
O9 Mn1 O1 91.7(2) . . ?
O10 Mn1 O1 89.90(19) . . ?
O3 Mn1 O4 90.18(17) 8_645 . ?
O6 Mn1 O4 86.42(15) 6_654 . ?
O9 Mn1 O4 88.6(2) . . ?
O10 Mn1 O4 89.60(18) . . ?
O1 Mn1 O4 177.89(17) . . ?
O2 Mn2 O7 176.7(3) 8_645 . ?
O2 Mn2 O12 88.5(3) 8_645 . ?
O7 Mn2 O12 89.9(3) . . ?
O2 Mn2 O11 94.6(3) 8_645 . ?
O7 Mn2 O11 86.8(4) . . ?
O12 Mn2 O11 174.9(3) . . ?
O2 Mn2 O1 87.94(18) 8_645 . ?
O7 Mn2 O1 89.2(2) . . ?
O12 Mn2 O1 89.2(2) . . ?
O11 Mn2 O1 86.7(2) . . ?
O2 Mn2 N4 87.4(2) 8_645 . ?
O7 Mn2 N4 95.5(2) . . ?
O12 Mn2 N4 91.93(18) . . ?
O11 Mn2 N4 92.35(19) . . ?
O1 Mn2 N4 175.2(2) . . ?
N1 C1 C2 121.0(7) . . ?
N1 C1 H1A 119.5 . . ?
C2 C1 H1A 119.5 . . ?
C1 C2 C3 120.1(6) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C4 C3 C2 116.0(5) . . ?
C4 C3 C6 122.0(5) . . ?
C2 C3 C6 121.9(5) . . ?
C3 C4 C5 122.1(7) . . ?
C3 C4 H4A 119.0 . . ?
C5 C4 H4A 119.0 . . ?
N1 C5 C4 120.0(6) . . ?
N1 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C11 C6 C7 117.2(6) . . ?
C11 C6 C3 120.5(6) . . ?
C7 C6 C3 122.2(6) . . ?
C8 C7 C6 121.1(6) . . ?
C8 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C7 C8 C9 121.1(6) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C10 C9 C8 117.4(5) . . ?
C10 C9 C12 119.7(5) . . ?
C8 C9 C12 122.9(5) . . ?
C9 C10 C11 121.4(6) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C6 C11 C10 121.6(6) . . ?
C6 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
O2 C12 O3 125.1(6) . . ?
O2 C12 C9 116.9(6) . . ?
O3 C12 C9 118.0(6) . . ?
N2 C13 C14 120.2(6) . . ?
N2 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C13 C14 C15 121.5(6) . . ?
C13 C14 H14A 119.2 . . ?
C15 C14 H14A 119.2 . . ?
C14 C15 C16 115.5(5) . . ?
C14 C15 C18 122.4(5) . . ?
C16 C15 C18 122.1(5) . . ?
C17 C16 C15 121.4(6) . . ?
C17 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
N2 C17 C16 121.4(6) . . ?
N2 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C19 C18 C23 118.5(5) . . ?
C19 C18 C15 120.3(5) . . ?
C23 C18 C15 121.1(5) . . ?
C20 C19 C18 119.7(6) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C19 C20 C21 122.4(6) . . ?
C19 C20 H20A 118.8 . . ?
C21 C20 H20A 118.8 . . ?
C20 C21 C22 117.5(5) . . ?
C20 C21 C24 121.3(5) . . ?
C22 C21 C24 121.2(5) . . ?
C23 C22 C21 121.7(5) . . ?
C23 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C22 C23 C18 120.2(5) . . ?
C22 C23 H23A 119.9 . . ?
C18 C23 H23A 119.9 . . ?
O5 C24 O6 124.3(5) . . ?
O5 C24 C21 118.4(5) . . ?
O6 C24 C21 117.3(5) . . ?
O7 C25 O7 124.1(9) 2_755 . ?
O7 C25 C26 118.0(4) 2_755 . ?
O7 C25 C26 118.0(4) . . ?
C27 C26 C27 117.2(8) . 2_755 ?
C27 C26 C25 121.4(4) . . ?
C27 C26 C25 121.4(4) 2_755 . ?
C26 C27 C28 120.8(7) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
C29 C28 C27 121.9(7) . . ?
C29 C28 H28A 119.0 . . ?
C27 C28 H28A 119.0 . . ?
C28 C29 C28 116.9(7) 2_755 . ?
C28 C29 C30 121.5(4) 2_755 . ?
C28 C29 C30 121.5(4) . . ?
C31 C30 C31 117.1(7) . 2_755 ?
C31 C30 C29 121.4(3) . . ?
C31 C30 C29 121.4(3) 2_755 . ?
C32 C31 C30 121.5(6) . . ?
C32 C31 H31A 119.3 . . ?
C30 C31 H31A 119.3 . . ?
N3 C32 C31 119.8(6) . . ?
N3 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
N1 O1 Mn1 118.8(3) . . ?
N1 O1 Mn2 114.0(3) . . ?
Mn1 O1 Mn2 126.8(2) . . ?
C12 O2 Mn2 142.9(5) . 8_644 ?
C12 O3 Mn1 137.2(5) . 8_644 ?
N2 O4 Mn1 121.5(3) . . ?
C24 O6 Mn1 130.8(4) . 6_655 ?
C25 O7 Mn2 143.0(5) . . ?
Mn1 O9 H9A 111(6) . . ?
Mn1 O9 H9B 132(6) . . ?
H9A O9 H9B 116(5) . . ?
Mn1 O10 H10B 117(4) . . ?
Mn1 O10 H10C 105(3) . . ?
H10B O10 H10C 110(5) . . ?
Mn2 O11 H11B 93(7) . . ?
Mn2 O11 H11C 135(8) . . ?
H11B O11 H11C 117(6) . . ?
Mn2 O12 H12A 110(6) . . ?
Mn2 O12 H12B 136(6) . . ?
H12A O12 H12B 105(5) . . ?
H13C O13 H13B 102(5) . . ?
C5 N1 C1 120.9(6) . . ?
C5 N1 O1 119.4(5) . . ?
C1 N1 O1 119.8(5) . . ?
O4 N2 C17 121.0(5) . . ?
O4 N2 C13 119.1(5) . . ?
C17 N2 C13 119.9(5) . . ?
O8 N3 C32 119.9(3) . 2_755 ?
O8 N3 C32 119.9(3) . . ?
C32 N3 C32 120.2(7) 2_755 . ?
N5 N4 N5 102.7(12) . 2_755 ?
N5 N4 Mn2 110.3(5) . . ?
N5 N4 Mn2 107.0(5) 2_755 . ?
N5 N4 Mn2 107.0(5) . 2_755 ?
N5 N4 Mn2 110.3(5) 2_755 2_755 ?
Mn2 N4 Mn2 118.4(3) . 2_755 ?
N6 N5 N4 176.9(12) . . ?
N7 N8 N9 177.8(16) . . ?
N9' N8' N7' 169(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O8 0.84(2) 1.96(4) 2.766(6) 161(8) 7_445
O9 H9B O13 0.86(2) 1.97(5) 2.782(9) 158(11) .
O10 H10B O5 0.85(2) 1.94(4) 2.672(7) 143(6) 6_654
O10 H10C O4 0.86(2) 2.08(4) 2.795(7) 139(6) 3
O11 H11B O13 0.83(2) 2.38(8) 2.913(10) 123(7) 2_655
O11 H11C O8 0.86(2) 2.22(2) 2.990(7) 149(5) 7_445
O12 H12A O4 0.87(2) 2.05(7) 2.796(7) 144(10) 3
O12 H12B O5 0.87(2) 2.29(9) 2.924(8) 129(9) 8_644
O13 H13B O5 0.87(2) 2.07(9) 2.808(11) 143(13) 8_544
O13 H13C N9 0.898(19) 2.01(3) 2.896(12) 167(10) .
O13 H13C N9' 0.898(19) 1.98(4) 2.86(3) 166(13) .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.9297
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.098