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

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Phalguni Chaudhuri'
_publ_contact_author_email       CHAUDH@MPI-MUELHEIM.MPG.DE

_publ_section_title              
;
An Oximate-Based Hexanuclear Mixed-Valence
MnIII4MnII2 Edge-Sharing Bitetrahedral Core with An St = 5 Spin Ground State
;
loop_
_publ_author_name
'Phalguni Chaudhuri'
'Sumit Khanra'
'Thomas Weyhermuller'

data_1
_database_code_depnum_ccdc_archive 'CCDC 677105'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[C54 H60 Mn6 N18 O16]2+, 2 (Cl O4)-, 6 MeCN'
_chemical_formula_sum            'C66 H78 Cl2 Mn6 N24 O24'
_chemical_formula_weight         1992.06

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'
Cl Cl 0.1484 0.1585 '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                   10.9213(9)
_cell_length_b                   13.5592(12)
_cell_length_c                   15.444(2)
_cell_angle_alpha                101.75(1)
_cell_angle_beta                 107.72(1)
_cell_angle_gamma                98.08(1)
_cell_volume                     2081.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'transparent block'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1018
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '391 images at 2.0 deg. in \w, 620 sec./frame'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23688
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_sigmaI/netI    0.1239
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9500
_reflns_number_gt                5755
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect Software'
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0142P)^2^+3.4729P] 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         9500
_refine_ls_number_parameters     568
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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 -0.50865(6) 0.66987(4) -0.33101(4) 0.01280(14) Uani 1 1 d . . .
Mn2 Mn -0.38620(6) 0.58765(4) -0.51302(4) 0.01214(14) Uani 1 1 d . . .
Mn3 Mn -0.30012(6) 0.53258(4) -0.31492(4) 0.01230(14) Uani 1 1 d . . .
O100 O -0.4590(2) 0.55943(19) -0.39707(17) 0.0125(6) Uani 1 1 d . . .
O110 O -0.2313(3) 0.5401(2) -0.41129(19) 0.0159(6) Uani 1 1 d D . .
H110 H -0.191(4) 0.496(3) -0.424(3) 0.019 Uiso 1 1 d D . .
O1 O -0.6236(3) 0.8170(2) -0.4658(2) 0.0254(7) Uani 1 1 d D . .
H1 H -0.601(4) 0.769(3) -0.494(3) 0.033 Uiso 1 1 d D . .
N2 N -0.6052(3) 0.7970(2) -0.3797(2) 0.0183(8) Uani 1 1 d . . .
C3 C -0.6287(4) 0.8658(3) -0.3200(3) 0.0207(9) Uani 1 1 d . . .
C4 C -0.5971(4) 0.8481(3) -0.2251(3) 0.0193(9) Uani 1 1 d . . .
C5 C -0.6287(4) 0.9044(3) -0.1529(3) 0.0219(10) Uani 1 1 d . . .
H5 H -0.6744 0.9581 -0.1624 0.026 Uiso 1 1 calc R . .
C6 C -0.5931(4) 0.8815(3) -0.0664(3) 0.0240(10) Uani 1 1 d . . .
H6 H -0.6146 0.9197 -0.0163 0.029 Uiso 1 1 calc R . .
C7 C -0.5265(4) 0.8033(3) -0.0527(3) 0.0199(9) Uani 1 1 d . . .
H7 H -0.5002 0.7878 0.0066 0.024 Uiso 1 1 calc R . .
C8 C -0.4989(4) 0.7479(3) -0.1284(3) 0.0154(8) Uani 1 1 d . . .
C9 C -0.4341(4) 0.6588(3) -0.1251(3) 0.0148(8) Uani 1 1 d . . .
N10 N -0.4155(3) 0.6217(2) -0.2021(2) 0.0153(7) Uani 1 1 d . . .
O11 O -0.3639(3) 0.53615(19) -0.21127(18) 0.0149(6) Uani 1 1 d . . .
N12 N -0.5337(3) 0.7708(2) -0.2127(2) 0.0160(7) Uani 1 1 d . . .
C13 C -0.6782(5) 0.9583(3) -0.3412(3) 0.0354(12) Uani 1 1 d . . .
H13A H -0.6094 1.0054 -0.3505 0.053 Uiso 1 1 calc R . .
H13B H -0.7017 0.9936 -0.2885 0.053 Uiso 1 1 calc R . .
H13C H -0.7561 0.9367 -0.3986 0.053 Uiso 1 1 calc R . .
C14 C -0.4020(4) 0.6167(3) -0.0402(3) 0.0221(10) Uani 1 1 d . . .
H14A H -0.4837 0.5890 -0.0311 0.033 Uiso 1 1 calc R . .
H14B H -0.3468 0.6720 0.0155 0.033 Uiso 1 1 calc R . .
H14C H -0.3545 0.5615 -0.0495 0.033 Uiso 1 1 calc R . .
O21 O -0.3281(2) 0.40890(19) -0.65879(19) 0.0163(6) Uani 1 1 d . . .
N22 N -0.3048(3) 0.5136(2) -0.6256(2) 0.0144(7) Uani 1 1 d . . .
C23 C -0.2319(4) 0.5673(3) -0.6584(3) 0.0154(8) Uani 1 1 d . . .
C24 C -0.2005(4) 0.6797(3) -0.6152(3) 0.0152(8) Uani 1 1 d . . .
C25 C -0.1302(4) 0.7519(3) -0.6452(3) 0.0208(9) Uani 1 1 d . . .
H25 H -0.0992 0.7307 -0.6957 0.025 Uiso 1 1 calc R . .
C26 C -0.1071(4) 0.8549(3) -0.5995(3) 0.0228(10) Uani 1 1 d . . .
H26 H -0.0608 0.9057 -0.6191 0.027 Uiso 1 1 calc R . .
C27 C -0.1512(4) 0.8843(3) -0.5250(3) 0.0216(9) Uani 1 1 d . . .
H27 H -0.1348 0.9550 -0.4926 0.026 Uiso 1 1 calc R . .
C28 C -0.2201(4) 0.8083(3) -0.4985(3) 0.0165(9) Uani 1 1 d . . .
C29 C -0.2659(4) 0.8320(3) -0.4173(3) 0.0163(9) Uani 1 1 d . . .
N30 N -0.3188(3) 0.7506(2) -0.3995(2) 0.0140(7) Uani 1 1 d . . .
O31 O -0.3534(2) 0.76801(19) -0.31917(18) 0.0144(6) Uani 1 1 d . . .
N32 N -0.2450(3) 0.7083(2) -0.5441(2) 0.0148(7) Uani 1 1 d . . .
C33 C -0.1820(5) 0.5228(3) -0.7339(3) 0.0291(11) Uani 1 1 d . . .
H33A H -0.0859 0.5336 -0.7080 0.044 Uiso 1 1 calc R . .
H33B H -0.2064 0.5569 -0.7849 0.044 Uiso 1 1 calc R . .
H33C H -0.2208 0.4487 -0.7585 0.044 Uiso 1 1 calc R . .
C34 C -0.2500(5) 0.9393(3) -0.3625(3) 0.0375(13) Uani 1 1 d . . .
H34A H -0.2689 0.9836 -0.4056 0.056 Uiso 1 1 calc R . .
H34B H -0.1594 0.9646 -0.3183 0.056 Uiso 1 1 calc R . .
H34C H -0.3112 0.9407 -0.3274 0.056 Uiso 1 1 calc R . .
O41 O -0.1236(3) 0.7780(2) -0.1981(2) 0.0238(7) Uani 1 1 d D . .
H41 H -0.193(3) 0.782(3) -0.236(3) 0.031 Uiso 1 1 d D . .
N42 N -0.1327(3) 0.6730(2) -0.2083(2) 0.0173(7) Uani 1 1 d . . .
C43 C -0.0323(4) 0.6521(3) -0.1512(3) 0.0172(9) Uani 1 1 d . . .
C44 C -0.0424(4) 0.5407(3) -0.1583(3) 0.0156(8) Uani 1 1 d . . .
C45 C 0.0479(4) 0.5037(3) -0.0943(3) 0.0179(9) Uani 1 1 d . . .
H45 H 0.1209 0.5497 -0.0449 0.021 Uiso 1 1 calc R . .
C46 C 0.0282(4) 0.3978(3) -0.1047(3) 0.0207(9) Uani 1 1 d . . .
H46 H 0.0885 0.3704 -0.0624 0.025 Uiso 1 1 calc R . .
C47 C -0.0790(4) 0.3328(3) -0.1764(3) 0.0184(9) Uani 1 1 d . . .
H47 H -0.0935 0.2603 -0.1836 0.022 Uiso 1 1 calc R . .
C48 C -0.1659(4) 0.3738(3) -0.2383(3) 0.0163(9) Uani 1 1 d . . .
C49 C -0.2856(4) 0.3108(3) -0.3156(3) 0.0171(9) Uani 1 1 d . . .
N50 N -0.3576(3) 0.3654(2) -0.3602(2) 0.0133(7) Uani 1 1 d . . .
O51 O -0.4665(3) 0.3164(2) -0.43628(19) 0.0183(6) Uani 1 1 d . . .
N52 N -0.1452(3) 0.4765(2) -0.2287(2) 0.0147(7) Uani 1 1 d . . .
C53 C 0.0819(4) 0.7328(3) -0.0814(3) 0.0298(11) Uani 1 1 d . . .
H53A H 0.1603 0.7034 -0.0662 0.045 Uiso 1 1 calc R . .
H53B H 0.0621 0.7573 -0.0240 0.045 Uiso 1 1 calc R . .
H53C H 0.0982 0.7908 -0.1083 0.045 Uiso 1 1 calc R . .
C54 C -0.3144(5) 0.1963(3) -0.3346(3) 0.0264(10) Uani 1 1 d . . .
H54A H -0.3054 0.1770 -0.2755 0.040 Uiso 1 1 calc R . .
H54B H -0.2523 0.1687 -0.3620 0.040 Uiso 1 1 calc R . .
H54C H -0.4045 0.1677 -0.3787 0.040 Uiso 1 1 calc R . .
Cl60 Cl 0.13136(11) 0.11502(8) -0.14490(8) 0.0272(3) Uani 1 1 d . . .
O61 O 0.2510(3) 0.1516(3) -0.1601(2) 0.0468(9) Uani 1 1 d . . .
O62 O 0.1275(4) 0.1774(3) -0.0586(2) 0.0434(9) Uani 1 1 d . . .
O63 O 0.1245(4) 0.0098(3) -0.1403(3) 0.0475(10) Uani 1 1 d . . .
O64 O 0.0204(3) 0.1198(3) -0.2220(2) 0.0373(8) Uani 1 1 d . . .
N70 N 0.3304(4) 0.6487(3) 0.0705(3) 0.0365(10) Uani 1 1 d . . .
C71 C 0.4192(4) 0.6748(3) 0.1369(3) 0.0241(10) Uani 1 1 d . . .
C72 C 0.5353(5) 0.7060(5) 0.2204(4) 0.0503(16) Uani 1 1 d . . .
H72A H 0.5408 0.6507 0.2527 0.075 Uiso 1 1 calc R . .
H72B H 0.5302 0.7687 0.2625 0.075 Uiso 1 1 calc R . .
H72C H 0.6137 0.7196 0.2027 0.075 Uiso 1 1 calc R . .
N80 N 0.3648(5) -0.0694(4) 0.1646(3) 0.0453(12) Uani 1 1 d . . .
C81 C 0.2792(5) -0.0357(4) 0.1302(3) 0.0313(11) Uani 1 1 d . . .
C82 C 0.1706(5) 0.0081(4) 0.0844(4) 0.0465(14) Uani 1 1 d . . .
H82A H 0.1056 0.0045 0.1162 0.070 Uiso 1 1 calc R . .
H82B H 0.1290 -0.0311 0.0183 0.070 Uiso 1 1 calc R . .
H82C H 0.2040 0.0802 0.0878 0.070 Uiso 1 1 calc R . .
N90 N 0.0916(4) 0.6156(4) 0.4710(3) 0.0469(12) Uani 1 1 d . . .
C91 C 0.0759(4) 0.6525(4) 0.5389(4) 0.0326(11) Uani 1 1 d . . .
C92 C 0.0556(4) 0.6987(4) 0.6266(3) 0.0346(12) Uani 1 1 d . . .
H92A H 0.0530 0.7714 0.6307 0.052 Uiso 1 1 calc R . .
H92B H 0.1281 0.6938 0.6804 0.052 Uiso 1 1 calc R . .
H92C H -0.0279 0.6618 0.6272 0.052 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0148(3) 0.0123(3) 0.0128(3) 0.0018(2) 0.0069(3) 0.0050(2)
Mn2 0.0132(3) 0.0124(3) 0.0122(3) 0.0033(3) 0.0059(3) 0.0035(2)
Mn3 0.0132(3) 0.0131(3) 0.0123(3) 0.0031(3) 0.0060(3) 0.0049(2)
O100 0.0120(14) 0.0138(14) 0.0112(14) 0.0002(11) 0.0047(11) 0.0042(11)
O110 0.0186(15) 0.0177(16) 0.0175(15) 0.0071(12) 0.0105(13) 0.0093(12)
O1 0.0385(19) 0.0249(18) 0.0142(16) 0.0055(14) 0.0071(14) 0.0153(15)
N2 0.0190(18) 0.0176(19) 0.0174(19) 0.0046(15) 0.0040(15) 0.0064(15)
C3 0.023(2) 0.018(2) 0.022(2) 0.0038(19) 0.0070(19) 0.0134(19)
C4 0.017(2) 0.014(2) 0.025(2) 0.0008(18) 0.0068(19) 0.0029(17)
C5 0.020(2) 0.017(2) 0.029(3) 0.0005(19) 0.012(2) 0.0066(18)
C6 0.028(2) 0.021(2) 0.027(3) -0.001(2) 0.020(2) 0.0033(19)
C7 0.024(2) 0.019(2) 0.018(2) 0.0033(18) 0.0104(19) 0.0054(19)
C8 0.017(2) 0.013(2) 0.016(2) 0.0014(17) 0.0083(18) 0.0023(17)
C9 0.015(2) 0.019(2) 0.011(2) 0.0022(17) 0.0074(17) 0.0020(17)
N10 0.0156(17) 0.0156(18) 0.0175(19) 0.0057(15) 0.0081(15) 0.0047(14)
O11 0.0201(15) 0.0139(14) 0.0171(15) 0.0067(12) 0.0111(12) 0.0093(12)
N12 0.0171(18) 0.0142(17) 0.0159(19) 0.0008(14) 0.0066(15) 0.0029(14)
C13 0.050(3) 0.032(3) 0.030(3) 0.009(2) 0.013(2) 0.027(3)
C14 0.031(3) 0.024(2) 0.015(2) 0.0063(19) 0.011(2) 0.009(2)
O21 0.0148(14) 0.0114(14) 0.0222(16) 0.0006(12) 0.0080(12) 0.0035(11)
N22 0.0125(17) 0.0152(18) 0.0138(18) 0.0013(14) 0.0039(14) 0.0033(14)
C23 0.015(2) 0.019(2) 0.013(2) 0.0037(17) 0.0062(17) 0.0039(17)
C24 0.015(2) 0.020(2) 0.011(2) 0.0053(17) 0.0043(17) 0.0025(17)
C25 0.019(2) 0.027(2) 0.017(2) 0.0060(19) 0.0088(19) 0.0024(19)
C26 0.024(2) 0.020(2) 0.024(2) 0.011(2) 0.006(2) -0.0021(19)
C27 0.022(2) 0.018(2) 0.023(2) 0.0059(19) 0.009(2) -0.0013(18)
C28 0.014(2) 0.017(2) 0.017(2) 0.0049(18) 0.0027(18) 0.0025(17)
C29 0.021(2) 0.011(2) 0.016(2) 0.0035(17) 0.0061(18) 0.0018(17)
N30 0.0141(17) 0.0172(18) 0.0120(17) 0.0045(14) 0.0054(14) 0.0044(14)
O31 0.0171(14) 0.0151(14) 0.0111(14) 0.0021(11) 0.0059(12) 0.0029(12)
N32 0.0156(17) 0.0139(17) 0.0159(18) 0.0056(14) 0.0057(15) 0.0036(14)
C33 0.039(3) 0.028(3) 0.028(3) 0.005(2) 0.024(2) 0.005(2)
C34 0.068(4) 0.018(2) 0.036(3) 0.004(2) 0.036(3) 0.003(2)
O41 0.0239(17) 0.0166(16) 0.0239(18) 0.0041(13) -0.0005(14) 0.0039(13)
N42 0.0206(19) 0.0150(18) 0.0168(19) 0.0034(15) 0.0077(15) 0.0039(15)
C43 0.012(2) 0.024(2) 0.011(2) 0.0003(18) 0.0017(17) 0.0004(17)
C44 0.015(2) 0.018(2) 0.016(2) 0.0027(17) 0.0085(18) 0.0048(17)
C45 0.015(2) 0.030(2) 0.011(2) 0.0052(18) 0.0066(17) 0.0071(18)
C46 0.022(2) 0.032(3) 0.015(2) 0.010(2) 0.0098(19) 0.015(2)
C47 0.025(2) 0.015(2) 0.021(2) 0.0080(18) 0.0124(19) 0.0091(18)
C48 0.019(2) 0.017(2) 0.019(2) 0.0069(18) 0.0119(18) 0.0089(18)
C49 0.019(2) 0.017(2) 0.021(2) 0.0071(18) 0.0112(18) 0.0083(18)
N50 0.0152(17) 0.0142(17) 0.0119(17) 0.0034(14) 0.0064(14) 0.0042(14)
O51 0.0196(15) 0.0142(15) 0.0167(15) 0.0023(12) 0.0013(13) 0.0039(12)
N52 0.0122(17) 0.0199(19) 0.0135(18) 0.0039(15) 0.0059(14) 0.0063(14)
C53 0.026(3) 0.024(3) 0.030(3) 0.005(2) -0.001(2) 0.001(2)
C54 0.039(3) 0.018(2) 0.023(3) 0.0067(19) 0.008(2) 0.010(2)
Cl60 0.0301(6) 0.0289(6) 0.0320(6) 0.0129(5) 0.0191(5) 0.0105(5)
O61 0.034(2) 0.066(3) 0.040(2) 0.013(2) 0.0189(18) -0.0028(18)
O62 0.063(3) 0.041(2) 0.038(2) 0.0111(18) 0.032(2) 0.0162(19)
O63 0.067(3) 0.033(2) 0.066(3) 0.024(2) 0.041(2) 0.0290(19)
O64 0.0323(19) 0.043(2) 0.042(2) 0.0143(17) 0.0151(17) 0.0140(16)
N70 0.030(2) 0.042(3) 0.035(3) 0.018(2) 0.004(2) 0.006(2)
C71 0.024(2) 0.024(2) 0.028(3) 0.012(2) 0.010(2) 0.006(2)
C72 0.025(3) 0.089(5) 0.027(3) 0.022(3) 0.001(2) -0.010(3)
N80 0.054(3) 0.053(3) 0.039(3) 0.018(2) 0.026(2) 0.015(3)
C81 0.052(3) 0.023(3) 0.022(3) 0.002(2) 0.021(3) 0.003(2)
C82 0.065(4) 0.043(3) 0.044(3) 0.013(3) 0.030(3) 0.025(3)
N90 0.038(3) 0.057(3) 0.046(3) 0.006(2) 0.011(2) 0.028(2)
C91 0.020(2) 0.037(3) 0.037(3) 0.007(2) 0.004(2) 0.012(2)
C92 0.024(3) 0.041(3) 0.040(3) 0.010(3) 0.012(2) 0.009(2)

_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 O100 1.876(2) . ?
Mn1 O21 1.889(3) 2_464 ?
Mn1 O31 1.938(3) . ?
Mn1 N12 2.163(3) . ?
Mn1 N10 2.215(3) . ?
Mn1 N2 2.281(3) . ?
Mn1 Mn3 3.1224(8) . ?
Mn2 O110 2.202(3) . ?
Mn2 O100 2.246(3) . ?
Mn2 O51 2.265(2) 2_464 ?
Mn2 O100 2.293(3) 2_464 ?
Mn2 N22 2.303(3) . ?
Mn2 N32 2.312(3) . ?
Mn2 N30 2.383(3) . ?
Mn2 Mn3 3.1903(9) . ?
Mn3 O110 1.874(3) . ?
Mn3 O11 1.925(3) . ?
Mn3 O100 1.944(2) . ?
Mn3 N52 2.149(3) . ?
Mn3 N50 2.170(3) . ?
Mn3 N42 2.365(3) . ?
O100 Mn2 2.293(3) 2_464 ?
O1 N2 1.372(4) . ?
N2 C3 1.284(5) . ?
C3 C4 1.477(6) . ?
C3 C13 1.491(5) . ?
C4 N12 1.348(5) . ?
C4 C5 1.382(5) . ?
C5 C6 1.385(6) . ?
C6 C7 1.383(5) . ?
C7 C8 1.393(5) . ?
C8 N12 1.354(5) . ?
C8 C9 1.486(5) . ?
C9 N10 1.282(5) . ?
C9 C14 1.500(5) . ?
N10 O11 1.359(4) . ?
O21 N22 1.366(4) . ?
O21 Mn1 1.889(3) 2_464 ?
N22 C23 1.286(5) . ?
C23 C24 1.478(5) . ?
C23 C33 1.488(5) . ?
C24 N32 1.339(5) . ?
C24 C25 1.399(5) . ?
C25 C26 1.379(6) . ?
C26 C27 1.386(6) . ?
C27 C28 1.392(5) . ?
C28 N32 1.342(5) . ?
C28 C29 1.481(5) . ?
C29 N30 1.291(5) . ?
C29 C34 1.484(6) . ?
N30 O31 1.389(4) . ?
O41 N42 1.386(4) . ?
N42 C43 1.288(5) . ?
C43 C44 1.478(5) . ?
C43 C53 1.494(6) . ?
C44 N52 1.341(5) . ?
C44 C45 1.396(5) . ?
C45 C46 1.390(6) . ?
C46 C47 1.378(6) . ?
C47 C48 1.392(5) . ?
C48 N52 1.348(5) . ?
C48 C49 1.478(6) . ?
C49 N50 1.297(5) . ?
C49 C54 1.489(5) . ?
N50 O51 1.358(4) . ?
O51 Mn2 2.265(2) 2_464 ?
Cl60 O61 1.435(3) . ?
Cl60 O63 1.436(3) . ?
Cl60 O64 1.437(3) . ?
Cl60 O62 1.441(3) . ?
N70 C71 1.126(5) . ?
C71 C72 1.442(6) . ?
N80 C81 1.133(6) . ?
C81 C82 1.455(7) . ?
N90 C91 1.141(6) . ?
C91 C92 1.467(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O100 Mn1 O21 94.83(11) . 2_464 ?
O100 Mn1 O31 92.78(11) . . ?
O21 Mn1 O31 171.52(11) 2_464 . ?
O100 Mn1 N12 158.26(11) . . ?
O21 Mn1 N12 83.54(12) 2_464 . ?
O31 Mn1 N12 90.77(12) . . ?
O100 Mn1 N10 86.93(11) . . ?
O21 Mn1 N10 88.63(11) 2_464 . ?
O31 Mn1 N10 95.53(11) . . ?
N12 Mn1 N10 71.38(12) . . ?
O100 Mn1 N2 131.10(12) . . ?
O21 Mn1 N2 91.80(11) 2_464 . ?
O31 Mn1 N2 80.35(11) . . ?
N12 Mn1 N2 70.63(12) . . ?
N10 Mn1 N2 141.70(12) . . ?
O100 Mn1 Mn3 35.90(8) . . ?
O21 Mn1 Mn3 109.79(8) 2_464 . ?
O31 Mn1 Mn3 78.62(7) . . ?
N12 Mn1 Mn3 124.76(9) . . ?
N10 Mn1 Mn3 56.33(8) . . ?
N2 Mn1 Mn3 153.89(9) . . ?
O110 Mn2 O100 71.73(9) . . ?
O110 Mn2 O51 157.07(10) . 2_464 ?
O100 Mn2 O51 94.62(9) . 2_464 ?
O110 Mn2 O100 106.74(10) . 2_464 ?
O100 Mn2 O100 84.30(10) . 2_464 ?
O51 Mn2 O100 89.58(9) 2_464 2_464 ?
O110 Mn2 N22 86.59(10) . . ?
O100 Mn2 N22 143.82(10) . . ?
O51 Mn2 N22 113.79(10) 2_464 . ?
O100 Mn2 N22 74.44(10) 2_464 . ?
O110 Mn2 N32 95.93(11) . . ?
O100 Mn2 N32 141.01(11) . . ?
O51 Mn2 N32 83.09(10) 2_464 . ?
O100 Mn2 N32 134.39(11) 2_464 . ?
N22 Mn2 N32 67.90(11) . . ?
O110 Mn2 N30 85.80(10) . . ?
O100 Mn2 N30 75.40(10) . . ?
O51 Mn2 N30 72.71(10) 2_464 . ?
O100 Mn2 N30 151.55(10) 2_464 . ?
N22 Mn2 N30 132.82(11) . . ?
N32 Mn2 N30 66.73(11) . . ?
O110 Mn2 Mn3 34.95(7) . . ?
O100 Mn2 Mn3 37.01(6) . . ?
O51 Mn2 Mn3 127.79(7) 2_464 . ?
O100 Mn2 Mn3 99.91(6) 2_464 . ?
N22 Mn2 Mn3 118.25(8) . . ?
N32 Mn2 Mn3 119.97(8) . . ?
N30 Mn2 Mn3 75.57(7) . . ?
O110 Mn3 O11 175.47(12) . . ?
O110 Mn3 O100 86.09(11) . . ?
O11 Mn3 O100 94.40(10) . . ?
O110 Mn3 N52 97.51(11) . . ?
O11 Mn3 N52 82.75(11) . . ?
O100 Mn3 N52 169.96(12) . . ?
O110 Mn3 N50 92.97(12) . . ?
O11 Mn3 N50 91.44(11) . . ?
O100 Mn3 N50 97.01(11) . . ?
N52 Mn3 N50 73.51(12) . . ?
O110 Mn3 N42 91.52(12) . . ?
O11 Mn3 N42 84.31(11) . . ?
O100 Mn3 N42 119.36(11) . . ?
N52 Mn3 N42 70.07(12) . . ?
N50 Mn3 N42 143.57(11) . . ?
O110 Mn3 Mn1 107.12(8) . . ?
O11 Mn3 Mn1 71.29(7) . . ?
O100 Mn3 Mn1 34.47(7) . . ?
N52 Mn3 Mn1 149.47(9) . . ?
N50 Mn3 Mn1 121.68(8) . . ?
N42 Mn3 Mn1 91.14(8) . . ?
O110 Mn3 Mn2 42.31(8) . . ?
O11 Mn3 Mn2 137.53(8) . . ?
O100 Mn3 Mn2 44.07(7) . . ?
N52 Mn3 Mn2 139.71(8) . . ?
N50 Mn3 Mn2 100.73(8) . . ?
N42 Mn3 Mn2 106.71(8) . . ?
Mn1 Mn3 Mn2 67.69(2) . . ?
Mn1 O100 Mn3 109.63(13) . . ?
Mn1 O100 Mn2 116.78(12) . . ?
Mn3 O100 Mn2 98.92(10) . . ?
Mn1 O100 Mn2 119.96(12) . 2_464 ?
Mn3 O100 Mn2 113.41(11) . 2_464 ?
Mn2 O100 Mn2 95.70(10) . 2_464 ?
Mn3 O110 Mn2 102.74(11) . . ?
C3 N2 O1 114.5(3) . . ?
C3 N2 Mn1 119.5(3) . . ?
O1 N2 Mn1 125.2(2) . . ?
N2 C3 C4 113.9(3) . . ?
N2 C3 C13 124.2(4) . . ?
C4 C3 C13 121.9(4) . . ?
N12 C4 C5 120.9(4) . . ?
N12 C4 C3 114.9(3) . . ?
C5 C4 C3 124.2(4) . . ?
C4 C5 C6 119.2(4) . . ?
C7 C6 C5 120.2(4) . . ?
C6 C7 C8 118.2(4) . . ?
N12 C8 C7 121.3(3) . . ?
N12 C8 C9 114.8(3) . . ?
C7 C8 C9 123.9(4) . . ?
N10 C9 C8 112.9(3) . . ?
N10 C9 C14 125.6(3) . . ?
C8 C9 C14 121.5(3) . . ?
C9 N10 O11 119.4(3) . . ?
C9 N10 Mn1 120.7(3) . . ?
O11 N10 Mn1 118.2(2) . . ?
N10 O11 Mn3 105.89(19) . . ?
C4 N12 C8 120.2(3) . . ?
C4 N12 Mn1 120.5(3) . . ?
C8 N12 Mn1 118.9(2) . . ?
N22 O21 Mn1 117.9(2) . 2_464 ?
C23 N22 O21 116.3(3) . . ?
C23 N22 Mn2 122.5(3) . . ?
O21 N22 Mn2 121.2(2) . . ?
N22 C23 C24 114.5(3) . . ?
N22 C23 C33 124.2(4) . . ?
C24 C23 C33 121.4(3) . . ?
N32 C24 C25 121.7(4) . . ?
N32 C24 C23 114.9(3) . . ?
C25 C24 C23 123.4(4) . . ?
C26 C25 C24 118.1(4) . . ?
C25 C26 C27 120.1(4) . . ?
C26 C27 C28 118.7(4) . . ?
N32 C28 C27 121.3(4) . . ?
N32 C28 C29 116.2(3) . . ?
C27 C28 C29 122.5(4) . . ?
N30 C29 C28 113.2(3) . . ?
N30 C29 C34 124.5(4) . . ?
C28 C29 C34 122.3(3) . . ?
C29 N30 O31 115.6(3) . . ?
C29 N30 Mn2 120.7(3) . . ?
O31 N30 Mn2 122.8(2) . . ?
N30 O31 Mn1 113.0(2) . . ?
C24 N32 C28 120.0(3) . . ?
C24 N32 Mn2 119.5(3) . . ?
C28 N32 Mn2 120.0(3) . . ?
C43 N42 O41 112.9(3) . . ?
C43 N42 Mn3 117.6(3) . . ?
O41 N42 Mn3 129.4(2) . . ?
N42 C43 C44 113.8(4) . . ?
N42 C43 C53 123.4(4) . . ?
C44 C43 C53 122.7(3) . . ?
N52 C44 C45 121.4(4) . . ?
N52 C44 C43 116.3(3) . . ?
C45 C44 C43 122.2(4) . . ?
C46 C45 C44 118.3(4) . . ?
C47 C46 C45 119.8(4) . . ?
C46 C47 C48 119.6(4) . . ?
N52 C48 C47 120.4(4) . . ?
N52 C48 C49 116.0(3) . . ?
C47 C48 C49 123.6(3) . . ?
N50 C49 C48 113.3(3) . . ?
N50 C49 C54 126.5(4) . . ?
C48 C49 C54 120.1(3) . . ?
C49 N50 O51 119.1(3) . . ?
C49 N50 Mn3 119.8(3) . . ?
O51 N50 Mn3 121.1(2) . . ?
N50 O51 Mn2 116.70(19) . 2_464 ?
C44 N52 C48 120.6(3) . . ?
C44 N52 Mn3 121.7(2) . . ?
C48 N52 Mn3 116.8(3) . . ?
O61 Cl60 O63 108.8(2) . . ?
O61 Cl60 O64 109.5(2) . . ?
O63 Cl60 O64 109.1(2) . . ?
O61 Cl60 O62 110.6(2) . . ?
O63 Cl60 O62 109.8(2) . . ?
O64 Cl60 O62 109.0(2) . . ?
N70 C71 C72 178.0(5) . . ?
N80 C81 C82 178.7(5) . . ?
N90 C91 C92 179.3(5) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.111

data_2
_database_code_depnum_ccdc_archive 'CCDC 677106'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '[C56 H64 Mn6 N18 O16]2+, 2 (Cl O4)-, 2 Et2O'
_chemical_formula_sum            'C64 H84 Cl2 Mn6 N18 O26'
_chemical_formula_weight         1922.03

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'
Cl Cl 0.1484 0.1585 '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                   10.636(2)
_cell_length_b                   13.270(3)
_cell_length_c                   15.515(3)
_cell_angle_alpha                65.48(2)
_cell_angle_beta                 82.81(2)
_cell_angle_gamma                84.62(2)
_cell_volume                     1974.5(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'transparent block'
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             986
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       
'458 images at 1.5 deg. stepwise rotation in omega, 165 sec./frame'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25689
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6943
_reflns_number_gt                4570
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect Software'
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0425P)^2^+6.6601P] 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         6943
_refine_ls_number_parameters     546
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.28589(8) 0.99972(7) 0.65646(6) 0.0248(2) Uani 1 1 d . . .
Mn2 Mn 0.55970(8) 1.10800(7) 0.51088(6) 0.0241(2) Uani 1 1 d . . .
Mn3 Mn 0.55216(8) 0.88137(7) 0.69935(6) 0.0269(2) Uani 1 1 d . . .
O60 O 0.4411(3) 0.9651(3) 0.6004(2) 0.0246(8) Uani 1 1 d . . .
O1 O 0.1718(4) 1.2456(3) 0.5208(3) 0.0398(10) Uani 1 1 d D . .
H1 H 0.255(5) 1.239(5) 0.493(4) 0.060 Uiso 1 1 d D . .
N2 N 0.1526(4) 1.1536(4) 0.6038(3) 0.0319(11) Uani 1 1 d . . .
C3 C 0.0556(5) 1.1626(5) 0.6603(4) 0.0324(14) Uani 1 1 d . . .
C4 C 0.0422(5) 1.0655(5) 0.7528(4) 0.0349(14) Uani 1 1 d . . .
C5 C -0.0516(6) 1.0593(6) 0.8259(5) 0.0462(17) Uani 1 1 d . . .
H5 H -0.1130 1.1185 0.8181 0.055 Uiso 1 1 calc R . .
C6 C -0.0533(6) 0.9655(6) 0.9097(5) 0.0544(19) Uani 1 1 d . . .
H6 H -0.1150 0.9602 0.9610 0.065 Uiso 1 1 calc R . .
C7 C 0.0343(6) 0.8795(6) 0.9191(5) 0.0521(18) Uani 1 1 d . . .
H7 H 0.0316 0.8134 0.9758 0.062 Uiso 1 1 calc R . .
C8 C 0.1264(6) 0.8905(5) 0.8447(4) 0.0391(15) Uani 1 1 d . . .
C9 C 0.2300(6) 0.8068(5) 0.8485(4) 0.0391(15) Uani 1 1 d . . .
N10 N 0.3232(4) 0.8471(4) 0.7854(3) 0.0306(11) Uani 1 1 d . . .
O11 O 0.4245(4) 0.7800(3) 0.7792(3) 0.0333(9) Uani 1 1 d . . .
N12 N 0.1302(4) 0.9838(4) 0.7637(3) 0.0313(11) Uani 1 1 d . . .
C13 C -0.0353(6) 1.2601(6) 0.6382(5) 0.0488(18) Uani 1 1 d . . .
H13A H -0.0113 1.3158 0.5742 0.073 Uiso 1 1 calc R . .
H13B H -0.0335 1.2921 0.6847 0.073 Uiso 1 1 calc R . .
H13C H -0.1210 1.2368 0.6410 0.073 Uiso 1 1 calc R . .
C14 C 0.2209(7) 0.6867(6) 0.9150(5) 0.070(2) Uani 1 1 d . . .
H14A H 0.2993 0.6457 0.9060 0.105 Uiso 1 1 calc R . .
H14B H 0.1489 0.6561 0.9016 0.105 Uiso 1 1 calc R . .
H14C H 0.2084 0.6798 0.9809 0.105 Uiso 1 1 calc R . .
O21 O 0.8121(3) 1.0815(3) 0.3831(3) 0.0304(9) Uani 1 1 d . . .
N22 N 0.7496(4) 1.1518(4) 0.4198(3) 0.0270(11) Uani 1 1 d . . .
C23 C 0.8074(5) 1.2389(4) 0.4050(4) 0.0268(13) Uani 1 1 d . . .
C24 C 0.7422(5) 1.3059(5) 0.4553(4) 0.0290(13) Uani 1 1 d . . .
C25 C 0.7827(6) 1.4084(5) 0.4434(4) 0.0349(14) Uani 1 1 d . . .
H25 H 0.8526 1.4412 0.3988 0.042 Uiso 1 1 calc R . .
C26 C 0.7195(6) 1.4611(5) 0.4977(4) 0.0401(16) Uani 1 1 d . . .
H26 H 0.7452 1.5310 0.4907 0.048 Uiso 1 1 calc R . .
C27 C 0.6184(6) 1.4113(5) 0.5621(4) 0.0365(15) Uani 1 1 d . . .
H27 H 0.5751 1.4460 0.6007 0.044 Uiso 1 1 calc R . .
C28 C 0.5809(5) 1.3106(4) 0.5702(4) 0.0272(13) Uani 1 1 d . . .
C29 C 0.4750(5) 1.2485(4) 0.6386(4) 0.0264(13) Uani 1 1 d . . .
N30 N 0.4554(4) 1.1573(4) 0.6329(3) 0.0267(10) Uani 1 1 d . . .
O31 O 0.3649(3) 1.0932(3) 0.7005(2) 0.0264(9) Uani 1 1 d . . .
N32 N 0.6416(4) 1.2592(4) 0.5173(3) 0.0254(10) Uani 1 1 d . . .
C33 C 0.9316(5) 1.2715(5) 0.3464(4) 0.0382(15) Uani 1 1 d . . .
H33A H 0.9599 1.2179 0.3187 0.057 Uiso 1 1 calc R . .
H33B H 0.9950 1.2725 0.3868 0.057 Uiso 1 1 calc R . .
H33C H 0.9215 1.3455 0.2952 0.057 Uiso 1 1 calc R . .
C34 C 0.4035(6) 1.2906(5) 0.7069(4) 0.0423(16) Uani 1 1 d . . .
H34A H 0.3380 1.2390 0.7458 0.063 Uiso 1 1 calc R . .
H34B H 0.3635 1.3636 0.6716 0.063 Uiso 1 1 calc R . .
H34C H 0.4620 1.2969 0.7483 0.063 Uiso 1 1 calc R . .
O41 O 0.4828(4) 1.0106(3) 0.8519(3) 0.0390(10) Uani 1 1 d D . .
H41 H 0.431(6) 1.051(5) 0.801(4) 0.058 Uiso 1 1 d D . .
N42 N 0.5542(4) 0.9288(4) 0.8316(3) 0.0317(11) Uani 1 1 d . . .
C43 C 0.6241(5) 0.8684(5) 0.8971(4) 0.0313(13) Uani 1 1 d . . .
C44 C 0.6971(5) 0.7765(5) 0.8790(4) 0.0304(13) Uani 1 1 d . . .
C45 C 0.7757(6) 0.7005(5) 0.9421(4) 0.0374(15) Uani 1 1 d . . .
H45 H 0.7897 0.7071 0.9988 0.045 Uiso 1 1 calc R . .
C46 C 0.8339(6) 0.6143(5) 0.9213(4) 0.0370(15) Uani 1 1 d . . .
H46 H 0.8897 0.5620 0.9632 0.044 Uiso 1 1 calc R . .
C47 C 0.8109(5) 0.6046(5) 0.8403(4) 0.0338(14) Uani 1 1 d . . .
H47 H 0.8485 0.5446 0.8263 0.041 Uiso 1 1 calc R . .
C48 C 0.7318(5) 0.6837(4) 0.7789(4) 0.0287(13) Uani 1 1 d . . .
C49 C 0.7002(5) 0.6796(5) 0.6904(4) 0.0307(13) Uani 1 1 d . . .
N50 N 0.6289(4) 0.7635(4) 0.6406(3) 0.0271(11) Uani 1 1 d . . .
O51 O 0.6007(3) 0.7737(3) 0.5551(3) 0.0308(9) Uani 1 1 d . . .
N52 N 0.6775(4) 0.7690(4) 0.7974(3) 0.0279(11) Uani 1 1 d . . .
C53 C 0.6279(6) 0.8819(6) 0.9874(5) 0.0499(18) Uani 1 1 d . . .
H53A H 0.5739 0.9466 0.9858 0.075 Uiso 1 1 calc R . .
H53B H 0.7153 0.8927 0.9944 0.075 Uiso 1 1 calc R . .
H53C H 0.5969 0.8154 1.0413 0.075 Uiso 1 1 calc R . .
C54 C 0.7461(6) 0.5832(5) 0.6664(4) 0.0367(15) Uani 1 1 d . . .
H54A H 0.7167 0.5943 0.6056 0.055 Uiso 1 1 calc R . .
H54B H 0.7125 0.5149 0.7166 0.055 Uiso 1 1 calc R . .
H54C H 0.8390 0.5774 0.6615 0.055 Uiso 1 1 calc R . .
O70 O 0.6710(3) 0.9864(3) 0.6235(3) 0.0284(9) Uani 1 1 d . . .
C71 C 0.7993(6) 0.9816(6) 0.6372(5) 0.0529(19) Uani 1 1 d . . .
H71A H 0.8350 1.0540 0.5984 0.079 Uiso 1 1 calc R . .
H71B H 0.8452 0.9253 0.6183 0.079 Uiso 1 1 calc R . .
H71C H 0.8077 0.9622 0.7045 0.079 Uiso 1 1 calc R . .
O80 O 0.5287(6) 1.3991(5) 0.8279(5) 0.0934(19) Uani 1 1 d . . .
C81 C 0.6068(10) 1.3367(9) 0.9023(8) 0.112(4) Uani 1 1 d . . .
H81A H 0.5539 1.3044 0.9637 0.134 Uiso 1 1 calc R . .
H81B H 0.6676 1.3854 0.9077 0.134 Uiso 1 1 calc R . .
C82 C 0.6818(9) 1.2402(9) 0.8779(9) 0.117(4) Uani 1 1 d . . .
H82A H 0.7362 1.1964 0.9285 0.176 Uiso 1 1 calc R . .
H82B H 0.7342 1.2729 0.8172 0.176 Uiso 1 1 calc R . .
H82C H 0.6209 1.1921 0.8731 0.176 Uiso 1 1 calc R . .
C83 C 0.4609(8) 1.4873(6) 0.8428(7) 0.075(3) Uani 1 1 d . . .
H83A H 0.5193 1.5364 0.8504 0.090 Uiso 1 1 calc R . .
H83B H 0.4001 1.4594 0.9004 0.090 Uiso 1 1 calc R . .
C84 C 0.3903(9) 1.5500(7) 0.7528(7) 0.083(3) Uani 1 1 d . . .
H84A H 0.3405 1.6134 0.7583 0.125 Uiso 1 1 calc R . .
H84B H 0.3335 1.5000 0.7464 0.125 Uiso 1 1 calc R . .
H84C H 0.4521 1.5764 0.6966 0.125 Uiso 1 1 calc R . .
Cl90 Cl 0.0528(12) 1.3632(6) 0.8322(5) 0.0413(16) Uani 0.649(5) 1 d PD A 1
O91 O -0.0756(7) 1.3351(7) 0.8525(5) 0.069(2) Uani 0.649(5) 1 d PD A 1
O92 O 0.0791(8) 1.4186(7) 0.7320(5) 0.065(3) Uani 0.649(5) 1 d PD A 1
O93 O 0.0747(8) 1.4378(7) 0.8744(6) 0.067(3) Uani 0.649(5) 1 d PD A 1
O94 O 0.1375(8) 1.2673(6) 0.8690(7) 0.046(2) Uani 0.649(5) 1 d PD A 1
Cl95 Cl 0.070(2) 1.3769(12) 0.8294(9) 0.0413(16) Uani 0.351(5) 1 d PD A 2
O96 O 0.1868(11) 1.4294(11) 0.8102(10) 0.069(2) Uani 0.351(5) 1 d PD A 2
O97 O 0.0009(14) 1.4275(14) 0.7481(9) 0.065(3) Uani 0.351(5) 1 d PD A 2
O98 O -0.0038(14) 1.3906(13) 0.9084(10) 0.067(3) Uani 0.351(5) 1 d PD A 2
O99 O 0.0904(16) 1.2599(11) 0.8532(14) 0.046(2) Uani 0.351(5) 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 0.0246(5) 0.0287(5) 0.0239(5) -0.0141(4) 0.0047(4) -0.0071(4)
Mn2 0.0257(5) 0.0266(5) 0.0224(5) -0.0126(4) 0.0034(4) -0.0082(4)
Mn3 0.0268(5) 0.0275(5) 0.0262(5) -0.0109(4) 0.0011(4) -0.0059(4)
O60 0.026(2) 0.027(2) 0.023(2) -0.0134(17) 0.0047(16) -0.0080(16)
O1 0.036(2) 0.045(3) 0.030(2) -0.009(2) 0.0011(19) 0.001(2)
N2 0.032(3) 0.041(3) 0.025(3) -0.016(2) -0.002(2) -0.005(2)
C3 0.025(3) 0.045(4) 0.034(3) -0.023(3) -0.001(3) -0.004(3)
C4 0.028(3) 0.048(4) 0.036(4) -0.025(3) 0.000(3) -0.007(3)
C5 0.034(4) 0.064(5) 0.047(4) -0.031(4) 0.003(3) 0.003(3)
C6 0.046(4) 0.071(5) 0.040(4) -0.021(4) 0.019(3) -0.007(4)
C7 0.048(4) 0.053(4) 0.043(4) -0.012(4) 0.014(3) -0.007(4)
C8 0.041(4) 0.040(4) 0.034(4) -0.013(3) 0.012(3) -0.016(3)
C9 0.044(4) 0.039(4) 0.028(3) -0.008(3) 0.009(3) -0.010(3)
N10 0.034(3) 0.031(3) 0.029(3) -0.014(2) 0.000(2) -0.007(2)
O11 0.031(2) 0.031(2) 0.033(2) -0.0098(19) 0.0068(18) -0.0033(18)
N12 0.029(3) 0.039(3) 0.028(3) -0.017(2) 0.007(2) -0.007(2)
C13 0.042(4) 0.059(4) 0.045(4) -0.023(4) -0.006(3) 0.010(3)
C14 0.073(6) 0.055(5) 0.052(5) -0.002(4) 0.030(4) -0.002(4)
O21 0.026(2) 0.034(2) 0.036(2) -0.0195(19) 0.0024(17) -0.0085(17)
N22 0.025(3) 0.031(3) 0.029(3) -0.015(2) 0.000(2) -0.009(2)
C23 0.024(3) 0.032(3) 0.027(3) -0.013(3) -0.003(2) -0.004(3)
C24 0.025(3) 0.035(3) 0.031(3) -0.017(3) -0.005(3) -0.006(3)
C25 0.038(4) 0.033(3) 0.037(4) -0.017(3) 0.002(3) -0.012(3)
C26 0.048(4) 0.030(3) 0.047(4) -0.020(3) 0.003(3) -0.015(3)
C27 0.041(4) 0.032(3) 0.046(4) -0.026(3) 0.000(3) -0.001(3)
C28 0.031(3) 0.027(3) 0.028(3) -0.015(3) -0.005(3) -0.004(3)
C29 0.033(3) 0.025(3) 0.025(3) -0.015(3) -0.004(3) 0.001(2)
N30 0.025(3) 0.033(3) 0.025(3) -0.015(2) 0.001(2) -0.006(2)
O31 0.030(2) 0.030(2) 0.021(2) -0.0131(17) 0.0060(17) -0.0085(17)
N32 0.025(3) 0.030(3) 0.026(3) -0.015(2) -0.004(2) -0.004(2)
C33 0.037(4) 0.035(3) 0.043(4) -0.017(3) 0.011(3) -0.017(3)
C34 0.051(4) 0.033(3) 0.044(4) -0.021(3) 0.013(3) -0.008(3)
O41 0.046(3) 0.041(2) 0.035(2) -0.022(2) -0.003(2) 0.001(2)
N42 0.037(3) 0.029(3) 0.032(3) -0.017(2) 0.007(2) -0.004(2)
C43 0.035(3) 0.035(3) 0.026(3) -0.015(3) 0.000(3) -0.006(3)
C44 0.033(3) 0.036(3) 0.021(3) -0.011(3) 0.003(3) -0.011(3)
C45 0.045(4) 0.036(3) 0.031(3) -0.013(3) -0.003(3) -0.005(3)
C46 0.037(4) 0.036(4) 0.031(4) -0.007(3) -0.001(3) -0.004(3)
C47 0.036(4) 0.031(3) 0.034(4) -0.015(3) 0.001(3) -0.002(3)
C48 0.027(3) 0.026(3) 0.029(3) -0.007(3) 0.002(3) -0.008(3)
C49 0.032(3) 0.034(3) 0.031(3) -0.018(3) 0.000(3) -0.006(3)
N50 0.030(3) 0.030(3) 0.023(3) -0.012(2) 0.001(2) -0.007(2)
O51 0.030(2) 0.040(2) 0.029(2) -0.0192(19) -0.0045(17) -0.0030(18)
N52 0.026(3) 0.026(3) 0.032(3) -0.012(2) 0.000(2) -0.005(2)
C53 0.049(4) 0.068(5) 0.042(4) -0.033(4) -0.006(3) 0.001(4)
C54 0.043(4) 0.034(3) 0.037(4) -0.018(3) -0.001(3) -0.005(3)
O70 0.024(2) 0.029(2) 0.030(2) -0.0099(18) 0.0005(17) -0.0062(17)
C71 0.038(4) 0.053(4) 0.048(4) 0.003(4) -0.009(3) -0.018(3)
O80 0.097(5) 0.083(4) 0.097(5) -0.034(4) -0.012(4) 0.005(4)
C81 0.105(9) 0.101(8) 0.096(8) -0.005(7) -0.020(7) -0.006(7)
C82 0.083(7) 0.101(8) 0.163(11) -0.058(8) -0.006(7) 0.029(6)
C83 0.055(5) 0.056(5) 0.111(8) -0.040(5) 0.021(5) -0.001(4)
C84 0.095(7) 0.065(6) 0.102(7) -0.045(5) -0.025(6) 0.007(5)
Cl90 0.045(3) 0.045(2) 0.0259(9) -0.0082(12) 0.0011(13) 0.002(2)
O91 0.050(4) 0.080(5) 0.054(4) -0.010(4) 0.012(3) -0.008(4)
O92 0.082(7) 0.068(4) 0.027(4) 0.000(3) 0.005(5) -0.030(6)
O93 0.081(7) 0.062(6) 0.073(6) -0.042(5) -0.038(5) 0.027(4)
O94 0.037(6) 0.057(4) 0.050(5) -0.028(3) -0.012(4) 0.008(4)
Cl95 0.045(3) 0.045(2) 0.0259(9) -0.0082(12) 0.0011(13) 0.002(2)
O96 0.050(4) 0.080(5) 0.054(4) -0.010(4) 0.012(3) -0.008(4)
O97 0.082(7) 0.068(4) 0.027(4) 0.000(3) 0.005(5) -0.030(6)
O98 0.081(7) 0.062(6) 0.073(6) -0.042(5) -0.038(5) 0.027(4)
O99 0.037(6) 0.057(4) 0.050(5) -0.028(3) -0.012(4) 0.008(4)

_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 O60 1.877(3) . ?
Mn1 O21 1.883(4) 2_676 ?
Mn1 O31 1.937(4) . ?
Mn1 N12 2.154(4) . ?
Mn1 N10 2.224(5) . ?
Mn1 N2 2.282(5) . ?
Mn1 Mn3 3.1145(14) . ?
Mn2 O70 2.208(4) . ?
Mn2 O60 2.222(4) . ?
Mn2 O51 2.242(4) 2_676 ?
Mn2 N22 2.288(5) . ?
Mn2 N32 2.305(4) . ?
Mn2 O60 2.306(3) 2_676 ?
Mn2 N30 2.369(4) . ?
Mn2 Mn3 3.2075(15) . ?
Mn3 O70 1.877(4) . ?
Mn3 O11 1.931(4) . ?
Mn3 O60 1.944(4) . ?
Mn3 N52 2.137(4) . ?
Mn3 N50 2.168(4) . ?
Mn3 N42 2.386(5) . ?
O60 Mn2 2.306(3) 2_676 ?
O1 N2 1.366(6) . ?
N2 C3 1.298(7) . ?
C3 C4 1.479(8) . ?
C3 C13 1.485(8) . ?
C4 N12 1.333(7) . ?
C4 C5 1.394(8) . ?
C5 C6 1.377(9) . ?
C6 C7 1.373(9) . ?
C7 C8 1.384(8) . ?
C8 N12 1.349(7) . ?
C8 C9 1.478(9) . ?
C9 N10 1.284(7) . ?
C9 C14 1.501(9) . ?
N10 O11 1.352(6) . ?
O21 N22 1.367(5) . ?
O21 Mn1 1.883(4) 2_676 ?
N22 C23 1.282(7) . ?
C23 C24 1.485(7) . ?
C23 C33 1.497(7) . ?
C24 N32 1.351(7) . ?
C24 C25 1.397(7) . ?
C25 C26 1.382(8) . ?
C26 C27 1.382(8) . ?
C27 C28 1.382(7) . ?
C28 N32 1.343(7) . ?
C28 C29 1.491(8) . ?
C29 N30 1.287(6) . ?
C29 C34 1.491(7) . ?
N30 O31 1.382(5) . ?
O41 N42 1.387(6) . ?
N42 C43 1.276(7) . ?
C43 C53 1.490(8) . ?
C43 C44 1.490(8) . ?
C44 N52 1.353(7) . ?
C44 C45 1.379(8) . ?
C45 C46 1.385(8) . ?
C46 C47 1.369(8) . ?
C47 C48 1.386(8) . ?
C48 N52 1.343(7) . ?
C48 C49 1.477(8) . ?
C49 N50 1.298(7) . ?
C49 C54 1.498(8) . ?
N50 O51 1.347(5) . ?
O51 Mn2 2.242(4) 2_676 ?
O70 C71 1.399(7) . ?
O80 C83 1.403(9) . ?
O80 C81 1.423(11) . ?
C81 C82 1.598(13) . ?
C83 C84 1.546(11) . ?
Cl90 O91 1.412(17) . ?
Cl90 O92 1.421(8) . ?
Cl90 O94 1.438(8) . ?
Cl90 O93 1.442(10) . ?
Cl95 O96 1.42(2) . ?
Cl95 O97 1.421(11) . ?
Cl95 O98 1.438(12) . ?
Cl95 O99 1.441(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
O60 Mn1 O21 95.23(15) . 2_676 ?
O60 Mn1 O31 92.36(15) . . ?
O21 Mn1 O31 172.10(16) 2_676 . ?
O60 Mn1 N12 158.56(17) . . ?
O21 Mn1 N12 85.18(17) 2_676 . ?
O31 Mn1 N12 88.57(16) . . ?
O60 Mn1 N10 86.80(16) . . ?
O21 Mn1 N10 89.59(17) 2_676 . ?
O31 Mn1 N10 93.03(16) . . ?
N12 Mn1 N10 71.76(18) . . ?
O60 Mn1 N2 130.57(16) . . ?
O21 Mn1 N2 92.88(16) 2_676 . ?
O31 Mn1 N2 80.48(16) . . ?
N12 Mn1 N2 70.69(17) . . ?
N10 Mn1 N2 142.00(17) . . ?
O60 Mn1 Mn3 36.13(11) . . ?
O21 Mn1 Mn3 109.98(12) 2_676 . ?
O31 Mn1 Mn3 77.56(11) . . ?
N12 Mn1 Mn3 124.04(13) . . ?
N10 Mn1 Mn3 55.56(13) . . ?
N2 Mn1 Mn3 152.87(12) . . ?
O70 Mn2 O60 71.00(13) . . ?
O70 Mn2 O51 158.60(14) . 2_676 ?
O60 Mn2 O51 96.38(14) . 2_676 ?
O70 Mn2 N22 86.10(15) . . ?
O60 Mn2 N22 142.19(15) . . ?
O51 Mn2 N22 113.05(15) 2_676 . ?
O70 Mn2 N32 93.91(14) . . ?
O60 Mn2 N32 140.35(14) . . ?
O51 Mn2 N32 85.01(14) 2_676 . ?
N22 Mn2 N32 68.53(16) . . ?
O70 Mn2 O60 105.64(13) . 2_676 ?
O60 Mn2 O60 82.82(13) . 2_676 ?
O51 Mn2 O60 89.25(13) 2_676 2_676 ?
N22 Mn2 O60 74.72(14) . 2_676 ?
N32 Mn2 O60 136.80(14) . 2_676 ?
O70 Mn2 N30 85.33(14) . . ?
O60 Mn2 N30 75.66(14) . . ?
O51 Mn2 N30 74.62(14) 2_676 . ?
N22 Mn2 N30 133.40(16) . . ?
N32 Mn2 N30 66.50(15) . . ?
O60 Mn2 N30 151.22(14) 2_676 . ?
O70 Mn2 Mn3 34.72(9) . . ?
O60 Mn2 Mn3 36.58(9) . . ?
O51 Mn2 Mn3 129.15(10) 2_676 . ?
N22 Mn2 Mn3 117.52(12) . . ?
N32 Mn2 Mn3 117.77(11) . . ?
O60 Mn2 Mn3 98.77(9) 2_676 . ?
N30 Mn2 Mn3 74.95(11) . . ?
O70 Mn3 O11 176.66(16) . . ?
O70 Mn3 O60 84.63(15) . . ?
O11 Mn3 O60 94.27(16) . . ?
O70 Mn3 N52 97.64(16) . . ?
O11 Mn3 N52 83.98(17) . . ?
O60 Mn3 N52 170.12(16) . . ?
O70 Mn3 N50 92.57(16) . . ?
O11 Mn3 N50 90.69(16) . . ?
O60 Mn3 N50 96.70(16) . . ?
N52 Mn3 N50 73.64(17) . . ?
O70 Mn3 N42 92.95(16) . . ?
O11 Mn3 N42 84.85(16) . . ?
O60 Mn3 N42 119.81(15) . . ?
N52 Mn3 N42 69.79(17) . . ?
N50 Mn3 N42 143.43(17) . . ?
O70 Mn3 Mn1 106.20(11) . . ?
O11 Mn3 Mn1 71.39(12) . . ?
O60 Mn3 Mn1 34.70(10) . . ?
N52 Mn3 Mn1 150.36(13) . . ?
N50 Mn3 Mn1 121.56(12) . . ?
N42 Mn3 Mn1 91.29(12) . . ?
O70 Mn3 Mn2 42.09(11) . . ?
O11 Mn3 Mn2 136.36(12) . . ?
O60 Mn3 Mn2 42.94(10) . . ?
N52 Mn3 Mn2 139.65(12) . . ?
N50 Mn3 Mn2 100.80(12) . . ?
N42 Mn3 Mn2 107.36(12) . . ?
Mn1 Mn3 Mn2 66.72(3) . . ?
Mn1 O60 Mn3 109.17(17) . . ?
Mn1 O60 Mn2 115.80(16) . . ?
Mn3 O60 Mn2 100.48(15) . . ?
Mn1 O60 Mn2 119.13(17) . 2_676 ?
Mn3 O60 Mn2 113.23(16) . 2_676 ?
Mn2 O60 Mn2 97.18(13) . 2_676 ?
C3 N2 O1 114.7(5) . . ?
C3 N2 Mn1 118.9(4) . . ?
O1 N2 Mn1 126.0(3) . . ?
N2 C3 C4 113.8(5) . . ?
N2 C3 C13 125.1(6) . . ?
C4 C3 C13 121.1(5) . . ?
N12 C4 C5 121.2(6) . . ?
N12 C4 C3 115.1(5) . . ?
C5 C4 C3 123.7(6) . . ?
C6 C5 C4 118.5(6) . . ?
C7 C6 C5 120.1(6) . . ?
C6 C7 C8 119.1(6) . . ?
N12 C8 C7 120.8(6) . . ?
N12 C8 C9 115.0(5) . . ?
C7 C8 C9 124.1(6) . . ?
N10 C9 C8 112.6(5) . . ?
N10 C9 C14 124.6(6) . . ?
C8 C9 C14 122.6(6) . . ?
C9 N10 O11 119.4(5) . . ?
C9 N10 Mn1 118.2(4) . . ?
O11 N10 Mn1 117.9(3) . . ?
N10 O11 Mn3 103.9(3) . . ?
C4 N12 C8 120.3(5) . . ?
C4 N12 Mn1 121.3(4) . . ?
C8 N12 Mn1 118.3(4) . . ?
N22 O21 Mn1 117.8(3) . 2_676 ?
C23 N22 O21 116.0(4) . . ?
C23 N22 Mn2 122.8(4) . . ?
O21 N22 Mn2 121.1(3) . . ?
N22 C23 C24 113.8(5) . . ?
N22 C23 C33 125.1(5) . . ?
C24 C23 C33 121.1(5) . . ?
N32 C24 C25 121.1(5) . . ?
N32 C24 C23 115.4(5) . . ?
C25 C24 C23 123.5(5) . . ?
C26 C25 C24 118.8(6) . . ?
C27 C26 C25 119.3(5) . . ?
C26 C27 C28 119.5(5) . . ?
N32 C28 C27 121.4(5) . . ?
N32 C28 C29 114.6(4) . . ?
C27 C28 C29 124.0(5) . . ?
N30 C29 C34 125.3(5) . . ?
N30 C29 C28 113.4(5) . . ?
C34 C29 C28 121.3(5) . . ?
C29 N30 O31 115.0(4) . . ?
C29 N30 Mn2 122.3(4) . . ?
O31 N30 Mn2 122.7(3) . . ?
N30 O31 Mn1 111.9(3) . . ?
C28 N32 C24 119.8(5) . . ?
C28 N32 Mn2 121.4(4) . . ?
C24 N32 Mn2 118.0(3) . . ?
C43 N42 O41 113.2(4) . . ?
C43 N42 Mn3 117.7(4) . . ?
O41 N42 Mn3 129.0(3) . . ?
N42 C43 C53 124.0(5) . . ?
N42 C43 C44 114.2(5) . . ?
C53 C43 C44 121.7(5) . . ?
N52 C44 C45 121.3(5) . . ?
N52 C44 C43 115.5(5) . . ?
C45 C44 C43 123.1(5) . . ?
C44 C45 C46 118.7(6) . . ?
C47 C46 C45 120.0(6) . . ?
C46 C47 C48 119.0(5) . . ?
N52 C48 C47 121.4(5) . . ?
N52 C48 C49 115.6(5) . . ?
C47 C48 C49 122.9(5) . . ?
N50 C49 C48 113.6(5) . . ?
N50 C49 C54 125.9(5) . . ?
C48 C49 C54 120.5(5) . . ?
C49 N50 O51 119.4(4) . . ?
C49 N50 Mn3 119.2(4) . . ?
O51 N50 Mn3 121.3(3) . . ?
N50 O51 Mn2 118.0(3) . 2_676 ?
C48 N52 C44 119.5(5) . . ?
C48 N52 Mn3 117.5(4) . . ?
C44 N52 Mn3 122.9(4) . . ?
C71 O70 Mn3 126.0(3) . . ?
C71 O70 Mn2 130.8(3) . . ?
Mn3 O70 Mn2 103.19(16) . . ?
C83 O80 C81 112.1(8) . . ?
O80 C81 C82 108.3(9) . . ?
O80 C83 C84 105.0(7) . . ?
O91 Cl90 O92 108.4(8) . . ?
O91 Cl90 O94 112.0(8) . . ?
O92 Cl90 O94 110.1(8) . . ?
O91 Cl90 O93 109.9(7) . . ?
O92 Cl90 O93 108.4(8) . . ?
O94 Cl90 O93 108.0(7) . . ?
O96 Cl95 O97 109.0(12) . . ?
O96 Cl95 O98 109.9(11) . . ?
O97 Cl95 O98 108.6(13) . . ?
O96 Cl95 O99 111.2(14) . . ?
O97 Cl95 O99 110.0(12) . . ?
O98 Cl95 O99 108.2(12) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.094

#===END