# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Murale Murugesu'
_publ_contact_author_email       M.MURUGESU@UOTTAWA.CA

_publ_section_title              
;
A Rare Ligand Bridged Ferromagnetically Coupled MnIV3 Complex with S = 9/2
;
loop_
_publ_author_name
'Murale Murugesu'
'Andre Beauchemin'
'Anne-Catherine Bedard'
'Tara J Burchell'
'Rodolphe Clerac'
;
S.Gorelsky
;
'Thushan Pathmalingam'

# Attachment 'Compound_1.cif'
data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 676451'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H90 Mn3 N10 O12'
_chemical_formula_weight         1764.62

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                   11.583(5)
_cell_length_b                   12.119(6)
_cell_length_c                   17.112(8)
_cell_angle_alpha                84.547(10)
_cell_angle_beta                 85.258(9)
_cell_angle_gamma                67.058(10)
_cell_volume                     2199.3(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    201(2)
_cell_measurement_reflns_used    4899
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      24.60

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             919
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8663
_exptl_absorpt_correction_T_max  0.9298
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      201(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            13737
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_sigmaI/netI    0.1809
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         23.25
_reflns_number_total             6248
_reflns_number_gt                3504
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;There are two acetonitrile solvent molecules in
the structure, one of which is disordered over two positons.The solvent
molecules were refined with the nitrogen-carbon triple bond restrained to
1.1 angstroms and the carbon-carbon bond restrained to 1.44 angstroms (DFIX).
The SIMU command was also employed.

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^)+(0.1173P)^2^+0.0000P] 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         6248
_refine_ls_number_parameters     587
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.2347
_refine_ls_wR_factor_gt          0.2000
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.985
_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
Mn2 Mn 0.5000 1.0000 0.5000 0.0201(4) Uani 1 2 d S . .
Mn1 Mn 0.60152(9) 0.85451(9) 0.68691(6) 0.0213(3) Uani 1 1 d . . .
N1 N 0.4491(5) 0.8730(5) 0.6316(3) 0.0223(14) Uani 1 1 d . . .
N2 N 0.5633(5) 1.0253(5) 0.6485(3) 0.0220(13) Uani 1 1 d . . .
N3 N 0.6867(5) 0.8181(4) 0.5812(3) 0.0225(14) Uani 1 1 d . . .
O1 O 0.5903(4) 0.7108(4) 0.7210(3) 0.0271(12) Uani 1 1 d . . .
O2 O 0.3902(4) 0.9704(4) 0.5813(3) 0.0218(11) Uani 1 1 d . . .
O3 O 0.5292(4) 0.9269(4) 0.7773(3) 0.0266(12) Uani 1 1 d . . .
O4 O 0.5757(4) 1.0612(4) 0.5713(3) 0.0223(11) Uani 1 1 d . . .
O5 O 0.7641(4) 0.8088(4) 0.7132(3) 0.0247(11) Uani 1 1 d . . .
O6 O 0.6225(4) 0.8400(4) 0.5134(2) 0.0209(11) Uani 1 1 d . . .
C1 C 0.4980(6) 0.6779(6) 0.6898(4) 0.0234(17) Uani 1 1 d . . .
C2 C 0.4196(6) 0.7817(6) 0.6339(4) 0.0224(17) Uani 1 1 d . . .
C3 C 0.5762(6) 0.5658(6) 0.6462(4) 0.0286(18) Uani 1 1 d . . .
C4 C 0.5977(7) 0.5705(7) 0.5657(5) 0.040(2) Uani 1 1 d . . .
H4 H 0.5567 0.6431 0.5351 0.047 Uiso 1 1 calc R . .
C5 C 0.6788(8) 0.4698(8) 0.5295(6) 0.061(3) Uani 1 1 d . . .
H5 H 0.6931 0.4731 0.4740 0.073 Uiso 1 1 calc R . .
C6 C 0.7385(7) 0.3656(7) 0.5735(6) 0.050(2) Uani 1 1 d . . .
H6 H 0.7931 0.2963 0.5482 0.060 Uiso 1 1 calc R . .
C7 C 0.7204(8) 0.3598(7) 0.6541(6) 0.049(2) Uani 1 1 d . . .
H7 H 0.7649 0.2878 0.6844 0.059 Uiso 1 1 calc R . .
C8 C 0.6368(7) 0.4596(7) 0.6908(5) 0.042(2) Uani 1 1 d . . .
H8 H 0.6211 0.4553 0.7461 0.051 Uiso 1 1 calc R . .
C9 C 0.4118(6) 0.6562(6) 0.7565(4) 0.0265(18) Uani 1 1 d . . .
C10 C 0.3459(6) 0.5826(6) 0.7498(5) 0.0341(19) Uani 1 1 d . . .
H10 H 0.3576 0.5406 0.7038 0.041 Uiso 1 1 calc R . .
C11 C 0.2638(7) 0.5710(7) 0.8103(5) 0.043(2) Uani 1 1 d . . .
H11 H 0.2209 0.5193 0.8058 0.051 Uiso 1 1 calc R . .
C12 C 0.2433(8) 0.6310(8) 0.8752(6) 0.059(3) Uani 1 1 d . . .
H12 H 0.1867 0.6216 0.9163 0.070 Uiso 1 1 calc R . .
C13 C 0.3051(8) 0.7067(8) 0.8821(5) 0.051(2) Uani 1 1 d . . .
H13 H 0.2901 0.7501 0.9278 0.061 Uiso 1 1 calc R . .
C14 C 0.3877(7) 0.7194(7) 0.8234(4) 0.038(2) Uani 1 1 d . . .
H14 H 0.4290 0.7722 0.8286 0.046 Uiso 1 1 calc R . .
C15 C 0.3200(6) 0.7774(6) 0.5861(4) 0.0328(19) Uani 1 1 d . . .
H15A H 0.2377 0.8320 0.6061 0.049 Uiso 1 1 calc R . .
H15B H 0.3224 0.6954 0.5897 0.049 Uiso 1 1 calc R . .
H15C H 0.3342 0.8020 0.5312 0.049 Uiso 1 1 calc R . .
C16 C 0.5070(6) 1.0501(6) 0.7824(4) 0.0247(17) Uani 1 1 d . . .
C17 C 0.5168(6) 1.1044(6) 0.6987(4) 0.0229(17) Uani 1 1 d . . .
C18 C 0.6060(6) 1.0558(6) 0.8344(4) 0.0303(18) Uani 1 1 d . . .
C19 C 0.7082(7) 1.0763(7) 0.8030(5) 0.044(2) Uani 1 1 d . . .
H19 H 0.7170 1.0915 0.7477 0.053 Uiso 1 1 calc R . .
C20 C 0.8008(8) 1.0754(9) 0.8513(6) 0.063(3) Uani 1 1 d . . .
H20 H 0.8715 1.0907 0.8292 0.075 Uiso 1 1 calc R . .
C21 C 0.7882(9) 1.0522(10) 0.9306(6) 0.075(3) Uani 1 1 d . . .
H21 H 0.8506 1.0520 0.9633 0.090 Uiso 1 1 calc R . .
C22 C 0.6878(9) 1.0291(10) 0.9640(6) 0.074(3) Uani 1 1 d . . .
H22 H 0.6799 1.0124 1.0191 0.089 Uiso 1 1 calc R . .
C23 C 0.5975(8) 1.0308(9) 0.9142(5) 0.062(3) Uani 1 1 d . . .
H23 H 0.5276 1.0140 0.9362 0.074 Uiso 1 1 calc R . .
C24 C 0.3726(6) 1.1134(6) 0.8162(4) 0.0291(18) Uani 1 1 d . . .
C25 C 0.3383(7) 1.2177(7) 0.8538(4) 0.041(2) Uani 1 1 d . . .
H25 H 0.3984 1.2516 0.8590 0.049 Uiso 1 1 calc R . .
C26 C 0.2154(8) 1.2742(8) 0.8844(5) 0.051(2) Uani 1 1 d . . .
H26 H 0.1919 1.3467 0.9098 0.061 Uiso 1 1 calc R . .
C27 C 0.1290(8) 1.2246(8) 0.8777(5) 0.053(3) Uani 1 1 d . . .
H27 H 0.0459 1.2620 0.8995 0.064 Uiso 1 1 calc R . .
C28 C 0.1617(7) 1.1220(8) 0.8400(5) 0.047(2) Uani 1 1 d . . .
H28 H 0.1017 1.0878 0.8354 0.056 Uiso 1 1 calc R . .
C29 C 0.2827(6) 1.0678(7) 0.8085(4) 0.036(2) Uani 1 1 d . . .
H29 H 0.3042 0.9975 0.7809 0.043 Uiso 1 1 calc R . .
C30 C 0.4732(7) 1.2345(6) 0.6755(5) 0.039(2) Uani 1 1 d . . .
H30A H 0.4489 1.2799 0.7227 0.058 Uiso 1 1 calc R . .
H30B H 0.4006 1.2582 0.6428 0.058 Uiso 1 1 calc R . .
H30C H 0.5410 1.2514 0.6457 0.058 Uiso 1 1 calc R . .
C31 C 0.8632(6) 0.7686(6) 0.6535(4) 0.0221(16) Uani 1 1 d . . .
C32 C 0.8070(6) 0.7823(6) 0.5754(4) 0.0214(16) Uani 1 1 d . . .
C33 C 0.9451(6) 0.6364(6) 0.6700(4) 0.0257(17) Uani 1 1 d . . .
C34 C 0.8966(7) 0.5610(6) 0.7123(5) 0.036(2) Uani 1 1 d . . .
H34 H 0.8128 0.5928 0.7337 0.043 Uiso 1 1 calc R . .
C35 C 0.9679(8) 0.4387(7) 0.7243(5) 0.051(2) Uani 1 1 d . . .
H35 H 0.9327 0.3882 0.7542 0.062 Uiso 1 1 calc R . .
C36 C 1.0892(7) 0.3905(7) 0.6931(5) 0.044(2) Uani 1 1 d . . .
H36 H 1.1381 0.3072 0.7021 0.053 Uiso 1 1 calc R . .
C37 C 1.1394(7) 0.4641(7) 0.6486(5) 0.048(2) Uani 1 1 d . . .
H37 H 1.2220 0.4314 0.6254 0.058 Uiso 1 1 calc R . .
C38 C 1.0677(7) 0.5863(7) 0.6383(5) 0.039(2) Uani 1 1 d . . .
H38 H 1.1032 0.6370 0.6089 0.047 Uiso 1 1 calc R . .
C39 C 0.9340(6) 0.8534(6) 0.6558(4) 0.0246(17) Uani 1 1 d . . .
C40 C 1.0148(6) 0.8348(7) 0.7149(5) 0.0343(19) Uani 1 1 d . . .
H40 H 1.0317 0.7656 0.7503 0.041 Uiso 1 1 calc R . .
C41 C 1.0722(7) 0.9130(7) 0.7246(5) 0.042(2) Uani 1 1 d . . .
H41 H 1.1275 0.8988 0.7658 0.050 Uiso 1 1 calc R . .
C42 C 1.0460(7) 1.0134(7) 0.6719(5) 0.046(2) Uani 1 1 d . . .
H42 H 1.0834 1.0693 0.6773 0.056 Uiso 1 1 calc R . .
C43 C 0.9671(7) 1.0329(7) 0.6122(5) 0.047(2) Uani 1 1 d . . .
H43 H 0.9516 1.1008 0.5759 0.056 Uiso 1 1 calc R . .
C44 C 0.9101(7) 0.9540(7) 0.6048(5) 0.036(2) Uani 1 1 d . . .
H44 H 0.8538 0.9691 0.5640 0.043 Uiso 1 1 calc R . .
C45 C 0.8784(6) 0.7540(7) 0.4992(4) 0.0344(19) Uani 1 1 d . . .
H45A H 0.8749 0.6807 0.4818 0.052 Uiso 1 1 calc R . .
H45B H 0.9660 0.7418 0.5054 0.052 Uiso 1 1 calc R . .
H45C H 0.8416 0.8207 0.4601 0.052 Uiso 1 1 calc R . .
N50 N 0.8027(12) 0.3642(19) 0.9009(12) 0.218(7) Uani 1 1 d DU A 1
C50 C 0.6999(12) 0.388(2) 0.9061(13) 0.175(6) Uani 1 1 d DU A 1
C51 C 0.5726(12) 0.3966(16) 0.9160(10) 0.169(7) Uani 1 1 d DU A 1
H51A H 0.5179 0.4768 0.9319 0.254 Uiso 1 1 calc R A 1
H51B H 0.5670 0.3359 0.9566 0.254 Uiso 1 1 calc R A 1
H51C H 0.5459 0.3828 0.8662 0.254 Uiso 1 1 calc R A 1
N60 N 0.4003(17) 0.314(2) 0.0392(14) 0.173(9) Uani 0.60 1 d PDU B 1
C60 C 0.312(2) 0.308(3) 0.0661(17) 0.164(9) Uani 0.60 1 d PDU B 1
C61 C 0.208(2) 0.292(3) 0.1088(16) 0.155(9) Uani 0.60 1 d PDU B 1
H61A H 0.1372 0.3701 0.1116 0.232 Uiso 0.60 1 calc PR B 1
H61B H 0.2313 0.2580 0.1621 0.232 Uiso 0.60 1 calc PR B 1
H61C H 0.1827 0.2377 0.0819 0.232 Uiso 0.60 1 calc PR B 1
N60A N 0.041(3) 0.488(2) 0.0383(15) 0.150(11) Uani 0.40 1 d PDU C -2
C60A C 0.078(4) 0.398(2) 0.070(2) 0.144(9) Uani 0.40 1 d PDU C -2
C61A C 0.160(4) 0.276(3) 0.091(3) 0.161(11) Uani 0.40 1 d PDU C -2
H61D H 0.2462 0.2712 0.0916 0.241 Uiso 0.40 1 calc PR C -2
H61E H 0.1555 0.2225 0.0530 0.241 Uiso 0.40 1 calc PR C -2
H61F H 0.1336 0.2515 0.1436 0.241 Uiso 0.40 1 calc PR C -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
Mn2 0.0097(7) 0.0247(8) 0.0277(9) -0.0037(7) -0.0044(6) -0.0076(6)
Mn1 0.0084(5) 0.0258(6) 0.0318(7) -0.0038(5) -0.0032(4) -0.0081(4)
N1 0.014(3) 0.016(3) 0.033(4) -0.003(3) 0.000(2) -0.002(2)
N2 0.007(3) 0.035(3) 0.030(4) -0.003(3) -0.001(2) -0.013(2)
N3 0.015(3) 0.019(3) 0.032(4) 0.000(3) -0.008(3) -0.004(2)
O1 0.014(2) 0.026(3) 0.043(3) -0.002(2) -0.010(2) -0.008(2)
O2 0.010(2) 0.026(3) 0.029(3) 0.003(2) -0.0082(19) -0.006(2)
O3 0.018(2) 0.028(3) 0.036(3) 0.003(2) -0.008(2) -0.011(2)
O4 0.020(2) 0.025(3) 0.026(3) -0.002(2) -0.008(2) -0.011(2)
O5 0.007(2) 0.033(3) 0.034(3) -0.008(2) -0.002(2) -0.007(2)
O6 0.014(2) 0.027(3) 0.023(3) -0.007(2) -0.008(2) -0.0067(19)
C1 0.012(3) 0.028(4) 0.034(4) -0.001(3) -0.004(3) -0.012(3)
C2 0.009(3) 0.030(4) 0.028(4) -0.001(3) -0.003(3) -0.008(3)
C3 0.016(4) 0.029(4) 0.047(5) -0.007(4) 0.003(3) -0.015(3)
C4 0.030(4) 0.032(5) 0.054(6) -0.012(4) 0.003(4) -0.007(4)
C5 0.053(6) 0.069(7) 0.065(7) -0.023(5) 0.012(5) -0.028(5)
C6 0.023(4) 0.035(5) 0.092(8) -0.020(5) -0.003(5) -0.007(4)
C7 0.040(5) 0.025(5) 0.079(7) 0.003(5) -0.018(5) -0.007(4)
C8 0.034(5) 0.036(5) 0.056(6) -0.005(4) -0.002(4) -0.012(4)
C9 0.010(3) 0.032(4) 0.032(4) 0.007(3) -0.007(3) -0.003(3)
C10 0.023(4) 0.036(4) 0.049(5) 0.003(4) -0.011(4) -0.018(4)
C11 0.029(4) 0.055(5) 0.051(6) 0.014(4) -0.003(4) -0.025(4)
C12 0.035(5) 0.073(7) 0.067(7) 0.024(5) 0.005(5) -0.027(5)
C13 0.040(5) 0.068(6) 0.044(6) -0.002(5) 0.000(4) -0.020(5)
C14 0.037(5) 0.043(5) 0.038(5) -0.003(4) -0.001(4) -0.020(4)
C15 0.025(4) 0.036(4) 0.043(5) -0.001(4) -0.012(3) -0.016(3)
C16 0.016(4) 0.023(4) 0.038(5) -0.001(3) -0.007(3) -0.010(3)
C17 0.013(3) 0.025(4) 0.035(4) -0.007(3) -0.001(3) -0.011(3)
C18 0.020(4) 0.036(4) 0.038(5) -0.012(4) 0.001(3) -0.013(3)
C19 0.031(5) 0.062(6) 0.045(5) -0.010(4) -0.005(4) -0.022(4)
C20 0.030(5) 0.097(8) 0.071(7) -0.015(6) -0.009(5) -0.032(5)
C21 0.043(6) 0.126(9) 0.067(7) -0.032(7) -0.023(5) -0.036(6)
C22 0.068(7) 0.131(9) 0.044(6) 0.011(6) -0.021(5) -0.062(7)
C23 0.048(5) 0.115(8) 0.044(6) 0.003(5) -0.013(4) -0.054(6)
C24 0.013(4) 0.040(5) 0.032(4) -0.012(4) 0.000(3) -0.006(3)
C25 0.030(4) 0.051(5) 0.044(5) -0.013(4) 0.007(4) -0.018(4)
C26 0.047(6) 0.043(5) 0.050(6) -0.013(4) 0.017(4) -0.006(4)
C27 0.024(5) 0.065(6) 0.052(6) 0.000(5) 0.010(4) 0.000(4)
C28 0.016(4) 0.067(6) 0.058(6) -0.016(5) 0.003(4) -0.014(4)
C29 0.021(4) 0.045(5) 0.039(5) -0.017(4) 0.000(3) -0.006(4)
C30 0.031(4) 0.029(4) 0.056(5) -0.002(4) -0.003(4) -0.011(4)
C31 0.012(3) 0.028(4) 0.027(4) -0.002(3) -0.006(3) -0.008(3)
C32 0.012(4) 0.019(4) 0.033(4) -0.001(3) -0.004(3) -0.005(3)
C33 0.018(4) 0.026(4) 0.032(4) -0.009(3) -0.006(3) -0.005(3)
C34 0.015(4) 0.033(5) 0.054(5) 0.006(4) -0.007(4) -0.004(3)
C35 0.038(5) 0.045(5) 0.072(7) 0.005(5) -0.002(4) -0.019(4)
C36 0.034(5) 0.040(5) 0.053(6) -0.014(4) -0.003(4) -0.008(4)
C37 0.024(4) 0.027(5) 0.082(7) -0.004(4) 0.000(4) 0.002(4)
C38 0.024(4) 0.037(5) 0.057(6) -0.005(4) 0.007(4) -0.012(4)
C39 0.003(3) 0.029(4) 0.042(5) -0.007(3) 0.004(3) -0.006(3)
C40 0.022(4) 0.032(4) 0.052(5) -0.003(4) -0.005(4) -0.013(3)
C41 0.022(4) 0.052(5) 0.060(6) -0.007(4) -0.010(4) -0.023(4)
C42 0.032(5) 0.041(5) 0.078(7) -0.021(5) 0.004(4) -0.024(4)
C43 0.028(5) 0.041(5) 0.069(6) 0.009(4) -0.007(4) -0.012(4)
C44 0.025(4) 0.039(5) 0.051(5) 0.002(4) -0.009(4) -0.019(4)
C45 0.015(4) 0.047(5) 0.039(5) -0.012(4) -0.003(3) -0.007(3)
N50 0.137(12) 0.254(15) 0.232(14) 0.018(12) -0.004(13) -0.049(13)
C50 0.105(11) 0.228(13) 0.171(11) 0.005(10) -0.029(12) -0.042(13)
C51 0.090(10) 0.204(14) 0.160(12) 0.028(11) -0.038(10) -0.001(11)
N60 0.123(16) 0.221(16) 0.182(17) -0.065(14) -0.058(14) -0.052(15)
C60 0.133(17) 0.194(15) 0.151(15) -0.039(13) -0.033(15) -0.038(16)
C61 0.138(15) 0.194(15) 0.110(13) -0.032(12) -0.033(12) -0.029(13)
N60A 0.130(18) 0.18(2) 0.081(16) -0.029(16) -0.002(14) 0.013(17)
C60A 0.133(16) 0.183(17) 0.087(14) -0.029(14) -0.019(13) -0.022(14)
C61A 0.152(18) 0.198(18) 0.098(16) -0.020(15) -0.031(15) -0.023(16)

_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
Mn2 O6 1.911(4) 2_676 ?
Mn2 O6 1.911(4) . ?
Mn2 O2 1.911(4) . ?
Mn2 O2 1.911(4) 2_676 ?
Mn2 O4 1.915(4) . ?
Mn2 O4 1.915(4) 2_676 ?
Mn1 O5 1.826(4) . ?
Mn1 O3 1.826(5) . ?
Mn1 O1 1.833(5) . ?
Mn1 N3 1.989(6) . ?
Mn1 N2 1.997(6) . ?
Mn1 N1 1.997(6) . ?
N1 C2 1.276(8) . ?
N1 O2 1.369(7) . ?
N2 C17 1.274(8) . ?
N2 O4 1.364(7) . ?
N3 C32 1.286(8) . ?
N3 O6 1.378(6) . ?
O1 C1 1.434(8) . ?
O3 C16 1.423(8) . ?
O5 C31 1.436(7) . ?
C1 C9 1.526(9) . ?
C1 C3 1.530(9) . ?
C1 C2 1.532(9) . ?
C2 C15 1.488(9) . ?
C3 C4 1.380(10) . ?
C3 C8 1.389(10) . ?
C4 C5 1.381(11) . ?
C5 C6 1.365(12) . ?
C6 C7 1.376(12) . ?
C7 C8 1.388(11) . ?
C9 C14 1.387(10) . ?
C9 C10 1.399(10) . ?
C10 C11 1.382(10) . ?
C11 C12 1.339(12) . ?
C12 C13 1.384(12) . ?
C13 C14 1.370(11) . ?
C16 C24 1.533(9) . ?
C16 C17 1.534(10) . ?
C16 C18 1.534(10) . ?
C17 C30 1.481(9) . ?
C18 C19 1.361(10) . ?
C18 C23 1.373(11) . ?
C19 C20 1.404(11) . ?
C20 C21 1.367(13) . ?
C21 C22 1.367(14) . ?
C22 C23 1.395(12) . ?
C24 C25 1.374(10) . ?
C24 C29 1.376(10) . ?
C25 C26 1.398(11) . ?
C26 C27 1.369(13) . ?
C27 C28 1.361(12) . ?
C28 C29 1.382(10) . ?
C31 C32 1.502(9) . ?
C31 C33 1.523(9) . ?
C31 C39 1.549(9) . ?
C32 C45 1.478(9) . ?
C33 C34 1.372(10) . ?
C33 C38 1.394(10) . ?
C34 C35 1.392(10) . ?
C35 C36 1.376(11) . ?
C36 C37 1.384(11) . ?
C37 C38 1.390(10) . ?
C39 C40 1.379(10) . ?
C39 C44 1.379(10) . ?
C40 C41 1.381(10) . ?
C41 C42 1.391(11) . ?
C42 C43 1.369(11) . ?
C43 C44 1.375(11) . ?
N50 C50 1.107(9) . ?
C50 C51 1.435(9) . ?
N60 C60 1.109(10) . ?
C60 C61 1.432(10) . ?
N60A C60A 1.108(10) . ?
C60A C61A 1.440(10) . ?

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
O6 Mn2 O6 180 . . .
2_676 . ? O6 Mn2 O2 87.64(18)
2_676 . ? O6 Mn2 O2 92.36(18)
. . ? O6 Mn2 O2 92.36(18)
2_676 2_676 ? O6 Mn2 O2 87.64(18)
. 2_676 ? O2 Mn2 O2 180
. . . 2_676 ? O6 Mn2
O4 86.63(17) 2_676 . ? O6 Mn2
O4 93.37(17) . . ? O2 Mn2
O4 92.25(19) . . ? O2 Mn2
O4 87.75(19) 2_676 . ? O6 Mn2
O4 93.37(17) 2_676 2_676 ? O6 Mn2
O4 86.63(17) . 2_676 ? O2 Mn2
O4 87.75(19) . 2_676 ? O2 Mn2
O4 92.25(19) 2_676 2_676 ? O4 Mn2
O4 180 . . . 2_676 ?
O5 Mn1 O3 96.51(19) . . ?
O5 Mn1 O1 94.90(19) . . ?
O3 Mn1 O1 94.4(2) . . ?
O5 Mn1 N3 80.7(2) . . ?
O3 Mn1 N3 164.1(2) . . ?
O1 Mn1 N3 101.4(2) . . ?
O5 Mn1 N2 100.4(2) . . ?
O3 Mn1 N2 80.8(2) . . ?
O1 Mn1 N2 164.4(2) . . ?
N3 Mn1 N2 84.3(2) . . ?
O5 Mn1 N1 162.7(2) . . ?
O3 Mn1 N1 100.6(2) . . ?
O1 Mn1 N1 81.1(2) . . ?
N3 Mn1 N1 83.5(2) . . ?
N2 Mn1 N1 85.1(2) . . ?
C2 N1 O2 119.2(6) . . ?
C2 N1 Mn1 117.3(4) . . ?
O2 N1 Mn1 122.5(4) . . ?
C17 N2 O4 119.2(6) . . ?
C17 N2 Mn1 117.2(5) . . ?
O4 N2 Mn1 123.4(4) . . ?
C32 N3 O6 118.6(5) . . ?
C32 N3 Mn1 118.1(5) . . ?
O6 N3 Mn1 123.1(4) . . ?
C1 O1 Mn1 119.4(4) . . ?
N1 O2 Mn2 113.5(3) . . ?
C16 O3 Mn1 119.3(4) . . ?
N2 O4 Mn2 114.8(4) . . ?
C31 O5 Mn1 119.3(4) . . ?
N3 O6 Mn2 113.7(3) . . ?
O1 C1 C9 109.8(5) . . ?
O1 C1 C3 103.7(5) . . ?
C9 C1 C3 113.8(6) . . ?
O1 C1 C2 108.4(5) . . ?
C9 C1 C2 108.9(5) . . ?
C3 C1 C2 112.0(6) . . ?
N1 C2 C15 122.8(6) . . ?
N1 C2 C1 113.1(6) . . ?
C15 C2 C1 124.0(6) . . ?
C4 C3 C8 119.7(7) . . ?
C4 C3 C1 122.0(6) . . ?
C8 C3 C1 118.0(7) . . ?
C3 C4 C5 120.1(8) . . ?
C6 C5 C4 120.0(9) . . ?
C5 C6 C7 120.7(8) . . ?
C6 C7 C8 119.6(8) . . ?
C7 C8 C3 119.7(8) . . ?
C14 C9 C10 117.9(7) . . ?
C14 C9 C1 119.7(6) . . ?
C10 C9 C1 122.1(6) . . ?
C11 C10 C9 119.9(7) . . ?
C12 C11 C10 121.5(8) . . ?
C11 C12 C13 119.6(8) . . ?
C14 C13 C12 120.3(8) . . ?
C13 C14 C9 120.8(8) . . ?
O3 C16 C24 108.1(5) . . ?
O3 C16 C17 107.6(5) . . ?
C24 C16 C17 108.4(5) . . ?
O3 C16 C18 107.7(5) . . ?
C24 C16 C18 112.7(6) . . ?
C17 C16 C18 112.1(6) . . ?
N2 C17 C30 121.9(6) . . ?
N2 C17 C16 113.0(6) . . ?
C30 C17 C16 125.1(6) . . ?
C19 C18 C23 118.5(7) . . ?
C19 C18 C16 121.6(7) . . ?
C23 C18 C16 119.8(7) . . ?
C18 C19 C20 120.6(8) . . ?
C21 C20 C19 119.3(9) . . ?
C20 C21 C22 121.6(9) . . ?
C21 C22 C23 117.6(9) . . ?
C18 C23 C22 122.4(8) . . ?
C25 C24 C29 118.3(6) . . ?
C25 C24 C16 121.2(7) . . ?
C29 C24 C16 120.5(6) . . ?
C24 C25 C26 120.4(8) . . ?
C27 C26 C25 119.8(8) . . ?
C28 C27 C26 120.2(8) . . ?
C27 C28 C29 119.7(8) . . ?
C24 C29 C28 121.4(7) . . ?
O5 C31 C32 109.2(5) . . ?
O5 C31 C33 110.7(5) . . ?
C32 C31 C33 107.9(5) . . ?
O5 C31 C39 104.0(5) . . ?
C32 C31 C39 111.3(6) . . ?
C33 C31 C39 113.6(5) . . ?
N3 C32 C45 121.9(6) . . ?
N3 C32 C31 112.5(6) . . ?
C45 C32 C31 125.5(6) . . ?
C34 C33 C38 117.8(6) . . ?
C34 C33 C31 120.4(6) . . ?
C38 C33 C31 121.6(7) . . ?
C33 C34 C35 121.2(7) . . ?
C36 C35 C34 120.4(8) . . ?
C35 C36 C37 119.6(8) . . ?
C36 C37 C38 119.4(7) . . ?
C37 C38 C33 121.6(8) . . ?
C40 C39 C44 118.3(7) . . ?
C40 C39 C31 119.4(6) . . ?
C44 C39 C31 122.0(6) . . ?
C39 C40 C41 122.4(7) . . ?
C40 C41 C42 117.6(7) . . ?
C43 C42 C41 120.9(8) . . ?
C42 C43 C44 120.0(8) . . ?
C43 C44 C39 120.7(7) . . ?
N50 C50 C51 169(3) . . ?
N60 C60 C61 173(3) . . ?
N60A C60A C61A 161(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
Mn1 N1 O2 Mn2 53.5(5) . . . . ?
Mn1 N3 O6 Mn2 51.6(5) . . . . ?
Mn1 N2 O4 Mn2 48.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        23.25
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.331
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.120