# 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

_publ_contact_author_name        'A K Powell'
_publ_contact_author_email       POWELL@AOC.UNI-KARLSRUHE.DE

_publ_section_title              
;
Concentric Archimedean Polyhedra: Mn12Mn9 Aggregates
Linked into a Cubic Network
;
loop_
_publ_author_name
'A K Powell'
'Christopher E Anson'
'Rodolphe Clerac'
'Yanhua Lan.'
'Sanjit Nayak'

# Attachment 'sms406.cif'

data_sms406
_database_code_depnum_ccdc_archive 'CCDC 693464'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H102 Cl4 Mn22 N36 O59'
_chemical_formula_weight         3334.02

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'

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

_cell_length_a                   21.6500(7)
_cell_length_b                   21.6500(7)
_cell_length_c                   21.6500(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10147.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11212
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.07

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6640
_exptl_absorpt_coefficient_mu    2.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2005)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            66744
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         27.10
_reflns_number_total             3719
_reflns_number_gt                3227
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_molecular_graphics    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'

_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.
The organic and azide ligands were disordered, and refined using sets of
partial atoms. Geometrical (SADI, DFIX) and similarity (SIMU, DELU)
restraints were used as necessary.
;

_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^)+(0.1220P)^2^+8.8401P] 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         3719
_refine_ls_number_parameters     292
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1573
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.072
_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 0.5000 0.5000 0.0000 0.0267(3) Uani 1 6 d S . .
Mn2 Mn 0.52387(3) 0.35844(3) -0.04643(3) 0.0315(2) Uani 1 1 d . A .
Mn3 Mn 0.39453(3) 0.39567(3) 0.02305(3) 0.0327(2) Uani 1 1 d . A .
Mn4 Mn 0.65186(3) 0.34814(3) -0.15186(3) 0.0405(3) Uani 1 3 d S . .
Mn5 Mn 0.46081(4) 0.24616(3) 0.05913(3) 0.0443(2) Uani 1 1 d . . .
O1 O 0.56317(12) 0.43683(12) -0.06317(12) 0.0299(9) Uani 1 3 d S . .
O2 O 0.48392(12) 0.39621(12) 0.02416(12) 0.0298(5) Uani 1 1 d . . .
O3 O 0.56788(15) 0.31868(14) -0.11005(15) 0.0451(7) Uani 1 1 d . A .
C1A C 0.5635(5) 0.2537(4) -0.1115(4) 0.053(2) Uani 0.75 1 d PD A 1
H1A H 0.5591 0.2384 -0.1548 0.063 Uiso 0.75 1 calc PR A 1
C1B C 0.5435(12) 0.2527(14) -0.1179(11) 0.041(6) Uiso 0.25 1 d PD A 2
H1B1 H 0.5072 0.2526 -0.1458 0.050 Uiso 0.25 1 calc PR A 2
H1B2 H 0.5759 0.2261 -0.1362 0.050 Uiso 0.25 1 calc PR A 2
O4 O 0.49892(16) 0.27829(13) -0.02509(14) 0.0447(7) Uani 1 1 d . A .
C2A C 0.5110(4) 0.2345(3) -0.0736(4) 0.0527(17) Uani 0.75 1 d PD A 1
H2A1 H 0.4739 0.2306 -0.1001 0.063 Uiso 0.75 1 calc PR A 1
H2A2 H 0.5197 0.1935 -0.0553 0.063 Uiso 0.75 1 calc PR A 1
C2B C 0.5252(8) 0.2283(9) -0.0542(8) 0.029(4) Uiso 0.25 1 d PD A 2
H2B H 0.4933 0.1953 -0.0593 0.034 Uiso 0.25 1 calc PR A 2
C3A C 0.6254(4) 0.2308(4) -0.0820(5) 0.076(2) Uani 0.75 1 d PD A 1
H3A1 H 0.6278 0.2444 -0.0384 0.092 Uiso 0.75 1 calc PR A 1
H3A2 H 0.6271 0.1851 -0.0829 0.092 Uiso 0.75 1 calc PR A 1
O5A O 0.6793(3) 0.2575(2) -0.1184(3) 0.0676(14) Uani 0.75 1 d P A 1
H5A H 0.7180 0.2381 -0.1253 0.081 Uiso 0.75 1 calc PR A 1
N91B N 0.7052(8) 0.2559(6) -0.1432(7) 0.038(3) Uiso 0.25 1 d PD A 2
N92B N 0.6945(10) 0.2051(6) -0.1515(10) 0.068(5) Uiso 0.25 1 d PD A 2
N93B N 0.6851(11) 0.1521(6) -0.1506(11) 0.072(5) Uiso 0.25 1 d PD A 2
C3B C 0.5752(6) 0.2050(7) -0.0130(7) 0.031(3) Uiso 0.25 1 d PD A 2
H3B1 H 0.5964 0.1692 -0.0318 0.037 Uiso 0.25 1 calc PR A 2
H3B2 H 0.6060 0.2377 -0.0046 0.037 Uiso 0.25 1 calc PR A 2
O5B O 0.5446(7) 0.1876(7) 0.0417(7) 0.036(3) Uiso 0.25 1 d P A 2
H5B H 0.5577 0.1550 0.0680 0.044 Uiso 0.25 1 calc PR A 2
O9A O 0.5412(5) 0.1759(4) 0.0638(4) 0.112(3) Uani 0.75 1 d P A 1
O6 O 0.38980(15) 0.31290(14) 0.05002(15) 0.0444(7) Uani 1 1 d . A .
C4A C 0.3303(3) 0.2944(3) 0.0683(4) 0.0466(14) Uani 0.75 1 d PD A 3
H4A1 H 0.3245 0.3026 0.1130 0.056 Uiso 0.75 1 calc PR A 3
H4A2 H 0.3250 0.2496 0.0612 0.056 Uiso 0.75 1 calc PR A 3
C4B C 0.3227(15) 0.2905(13) 0.0432(13) 0.066(9) Uiso 0.25 1 d PD A 4
H4B H 0.3136 0.2630 0.0792 0.079 Uiso 0.25 1 calc PR A 4
O7 O 0.30822(14) 0.39025(14) 0.01828(16) 0.0465(7) Uani 1 1 d . . .
C5A C 0.2842(4) 0.3292(4) 0.0323(4) 0.0491(18) Uani 0.75 1 d PD A 3
H5A1 H 0.2453 0.3332 0.0569 0.059 Uiso 0.75 1 calc PR A 3
C5B C 0.2784(14) 0.3454(12) 0.0468(14) 0.051(8) Uiso 0.25 1 d PD A 4
H5B1 H 0.2390 0.3360 0.0257 0.061 Uiso 0.25 1 calc PR A 4
H5B2 H 0.2697 0.3566 0.0902 0.061 Uiso 0.25 1 calc PR A 4
C6A C 0.2699(5) 0.2996(4) -0.0294(4) 0.074(2) Uani 0.75 1 d PD A 3
H6A H 0.3085 0.2921 -0.0528 0.089 Uiso 0.75 1 calc PR A 3
H6B H 0.2485 0.2597 -0.0233 0.089 Uiso 0.75 1 calc PR A 3
O8A O 0.2304(3) 0.3421(3) -0.0629(3) 0.0754(17) Uani 0.75 1 d P A 3
H8A H 0.2006 0.3290 -0.0923 0.090 Uiso 0.75 1 calc PR A 3
O21B O 0.1976(12) 0.3555(11) -0.0797(12) 0.089(6) Uiso 0.25 1 d P B 4
O23A O 0.2073(5) 0.2880(4) -0.1760(5) 0.115(3) Uiso 0.75 1 d P C 3
C6B C 0.3259(16) 0.2503(14) -0.0136(13) 0.083(8) Uiso 0.25 1 d PD A 4
H6B1 H 0.2861 0.2290 -0.0213 0.100 Uiso 0.25 1 calc PR A 4
H6B2 H 0.3373 0.2746 -0.0507 0.100 Uiso 0.25 1 calc PR A 4
O8B O 0.3758(10) 0.2054(10) 0.0035(10) 0.084(5) Uiso 0.25 1 d P A 4
H8B H 0.3734 0.1629 -0.0073 0.101 Uiso 0.25 1 calc PR A 4
N11 N 0.44131(19) 0.38430(17) -0.10111(19) 0.0473(9) Uani 1 1 d U . .
N12A N 0.4185(16) 0.3411(12) -0.1345(15) 0.048(4) Uani 0.50 1 d PU D 5
N13A N 0.399(2) 0.3044(14) -0.1656(19) 0.096(8) Uani 0.50 1 d PU D 5
N12B N 0.4298(17) 0.3535(13) -0.1447(15) 0.058(6) Uani 0.50 1 d PU D 6
N13B N 0.418(2) 0.3203(13) -0.1827(17) 0.121(14) Uani 0.50 1 d PU D 6
N21A N 0.4041(3) 0.1675(3) 0.0251(4) 0.0639(17) Uani 0.75 1 d PDU A 3
N22A N 0.4197(4) 0.1157(3) 0.0303(5) 0.100(3) Uani 0.75 1 d PDU A 3
N23A N 0.4320(6) 0.0626(4) 0.0480(5) 0.109(3) Uani 0.75 1 d PDU A 3
O23B O 0.4273(10) 0.0705(11) -0.0080(10) 0.085(5) Uiso 0.25 1 d P A 4
Mn6 Mn 0.5000 0.0000 0.0000 0.0488(4) Uani 1 6 d S . .

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 0.0267(3) 0.0267(3) 0.0267(3) 0.0005(3) -0.0005(3) -0.0005(3)
Mn2 0.0350(3) 0.0273(3) 0.0323(3) -0.0007(2) 0.0020(2) 0.0002(2)
Mn3 0.0303(3) 0.0307(3) 0.0373(3) 0.0032(2) -0.0010(2) -0.0052(2)
Mn4 0.0405(3) 0.0405(3) 0.0405(3) -0.0051(2) 0.0051(2) 0.0051(2)
Mn5 0.0548(4) 0.0323(3) 0.0458(4) 0.0057(3) 0.0011(3) -0.0056(3)
O1 0.0299(9) 0.0299(9) 0.0299(9) -0.0002(10) 0.0002(10) 0.0002(10)
O2 0.0318(12) 0.0287(12) 0.0290(13) 0.0011(10) -0.0004(9) -0.0013(10)
O3 0.0508(17) 0.0345(15) 0.0501(17) -0.0082(12) 0.0127(14) -0.0018(13)
C1A 0.065(6) 0.036(3) 0.058(4) -0.015(3) 0.008(4) -0.006(4)
O4 0.063(2) 0.0272(14) 0.0434(16) -0.0020(12) 0.0084(14) -0.0027(13)
C2A 0.069(5) 0.041(3) 0.048(4) -0.007(3) 0.003(4) -0.003(3)
C3A 0.087(6) 0.055(4) 0.087(6) 0.005(4) -0.007(5) 0.012(4)
O5A 0.071(4) 0.050(3) 0.082(4) 0.001(3) -0.009(3) 0.007(2)
O9A 0.168(9) 0.083(5) 0.084(6) 0.013(4) -0.007(6) 0.041(5)
O6 0.0437(16) 0.0368(15) 0.0527(18) 0.0118(13) -0.0017(13) -0.0117(12)
C4A 0.041(3) 0.038(3) 0.061(5) 0.016(3) 0.000(3) -0.009(2)
O7 0.0333(15) 0.0403(16) 0.066(2) 0.0064(14) -0.0030(13) -0.0098(12)
C5A 0.039(3) 0.037(4) 0.071(5) 0.010(4) -0.002(3) -0.012(3)
C6A 0.085(6) 0.047(4) 0.090(6) 0.006(4) -0.035(5) -0.016(4)
O8A 0.083(4) 0.054(3) 0.089(4) 0.007(3) -0.040(3) -0.017(3)
N11 0.052(2) 0.0357(18) 0.054(2) -0.0077(16) -0.0178(17) 0.0050(16)
N12A 0.057(9) 0.030(9) 0.056(9) -0.008(7) -0.015(6) -0.002(7)
N13A 0.129(17) 0.055(11) 0.104(17) -0.021(9) -0.060(13) -0.002(9)
N12B 0.078(16) 0.033(10) 0.062(12) -0.009(8) -0.029(10) -0.005(7)
N13B 0.18(3) 0.069(17) 0.11(2) -0.049(14) -0.09(2) 0.049(17)
N21A 0.044(3) 0.041(3) 0.106(5) -0.006(3) 0.009(3) -0.008(2)
N22A 0.062(4) 0.053(4) 0.185(10) -0.034(5) 0.019(5) -0.004(3)
N23A 0.140(9) 0.076(5) 0.111(7) -0.011(5) 0.039(6) 0.042(5)
Mn6 0.0488(4) 0.0488(4) 0.0488(4) -0.0049(4) 0.0049(4) -0.0049(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 O2 2.333(2) 10_655 ?
Mn1 O2 2.333(2) . ?
Mn1 O2 2.333(2) 19_656 ?
Mn1 O2 2.333(2) 13_665 ?
Mn1 O2 2.333(2) 7_564 ?
Mn1 O2 2.333(2) 22_565 ?
Mn1 O1 2.369(4) 13_665 ?
Mn1 O1 2.369(4) . ?
Mn2 O4 1.875(3) . ?
Mn2 O3 1.883(3) . ?
Mn2 O1 1.9326(8) . ?
Mn2 O2 1.937(3) . ?
Mn2 N11 2.216(4) . ?
Mn3 O7 1.875(3) . ?
Mn3 O6 1.888(3) . ?
Mn3 O2 1.932(3) 22_565 ?
Mn3 O2 1.936(3) . ?
Mn3 N11 2.238(4) 19_656 ?
Mn4 O3 2.129(3) 7_564 ?
Mn4 O3 2.129(3) . ?
Mn4 O3 2.129(3) 10_655 ?
Mn4 O5A 2.174(5) 10_655 ?
Mn4 O5A 2.174(5) . ?
Mn4 O5A 2.174(5) 7_564 ?
Mn4 N91B 2.314(14) . ?
Mn4 N91B 2.314(14) 10_655 ?
Mn4 N91B 2.314(14) 7_564 ?
Mn5 O4 2.119(3) . ?
Mn5 O6 2.119(3) . ?
Mn5 O7 2.134(3) 19_656 ?
Mn5 O8A 2.225(6) 19_656 ?
Mn5 N21A 2.226(6) . ?
Mn5 O5B 2.244(15) . ?
Mn5 O21B 2.30(2) 19_656 ?
Mn5 O9A 2.314(9) . ?
Mn5 O8B 2.37(2) . ?
O1 Mn2 1.9327(8) 10_655 ?
O1 Mn2 1.9327(8) 7_564 ?
O2 Mn3 1.932(3) 19_656 ?
O3 C1A 1.410(9) . ?
O3 C1B 1.53(3) . ?
C1A C2A 1.462(10) . ?
C1A C3A 1.565(12) . ?
C1A H1A 1.0000 . ?
C1B C2B 1.529(18) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
O4 C2B 1.38(2) . ?
O4 C2A 1.439(8) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C2B C3B 1.490(16) . ?
C2B H2B 1.0000 . ?
C3A O5A 1.522(12) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
O5A H5A 0.9500 . ?
N91B N92B 1.139(8) . ?
N92B N93B 1.164(8) . ?
C3B O5B 1.41(2) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
O5B H5B 0.9500 . ?
O6 C4A 1.407(7) . ?
O6 C4B 1.54(3) . ?
C4A C5A 1.473(9) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C4B C6B 1.510(19) . ?
C4B C5B 1.529(19) . ?
C4B H4B 1.0000 . ?
O7 C5B 1.32(3) . ?
O7 C5A 1.453(8) . ?
O7 Mn5 2.134(3) 22_565 ?
C5A C6A 1.514(11) . ?
C5A H5A1 1.0000 . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6A O8A 1.449(10) . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
O8A Mn5 2.225(6) 22_565 ?
O8A H8A 0.9500 . ?
O21B Mn5 2.30(2) 22_565 ?
C6B O8B 1.50(4) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
O8B H8B 0.9500 . ?
N11 N12B 1.18(3) . ?
N11 N12A 1.28(3) . ?
N11 Mn3 2.238(4) 22_565 ?
N12A N13A 1.12(4) . ?
N12B N13B 1.12(4) . ?
N21A N22A 1.177(7) . ?
N22A N23A 1.240(8) . ?
N23A Mn6 2.254(8) . ?
O23B Mn6 2.20(2) . ?
Mn6 O23B 2.20(2) 24_656 ?
Mn6 O23B 2.20(2) 13_655 ?
Mn6 O23B 2.20(2) 18_655 ?
Mn6 O23B 2.20(2) 6 ?
Mn6 O23B 2.20(2) 12_554 ?
Mn6 N23A 2.254(8) 24_656 ?
Mn6 N23A 2.254(8) 13_655 ?
Mn6 N23A 2.254(8) 6 ?
Mn6 N23A 2.254(8) 18_655 ?
Mn6 N23A 2.254(8) 12_554 ?

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
O2 Mn1 O2 109.04(7) 10_655 . ?
O2 Mn1 O2 70.96(7) 10_655 19_656 ?
O2 Mn1 O2 70.96(7) . 19_656 ?
O2 Mn1 O2 70.96(7) 10_655 13_665 ?
O2 Mn1 O2 180.0 . 13_665 ?
O2 Mn1 O2 109.04(7) 19_656 13_665 ?
O2 Mn1 O2 109.04(7) 10_655 7_564 ?
O2 Mn1 O2 109.04(7) . 7_564 ?
O2 Mn1 O2 180.00(13) 19_656 7_564 ?
O2 Mn1 O2 70.96(7) 13_665 7_564 ?
O2 Mn1 O2 180.000(1) 10_655 22_565 ?
O2 Mn1 O2 70.96(7) . 22_565 ?
O2 Mn1 O2 109.04(7) 19_656 22_565 ?
O2 Mn1 O2 109.04(7) 13_665 22_565 ?
O2 Mn1 O2 70.96(7) 7_564 22_565 ?
O2 Mn1 O1 109.90(6) 10_655 13_665 ?
O2 Mn1 O1 109.90(6) . 13_665 ?
O2 Mn1 O1 70.10(6) 19_656 13_665 ?
O2 Mn1 O1 70.10(6) 13_665 13_665 ?
O2 Mn1 O1 109.90(6) 7_564 13_665 ?
O2 Mn1 O1 70.10(6) 22_565 13_665 ?
O2 Mn1 O1 70.10(6) 10_655 . ?
O2 Mn1 O1 70.10(6) . . ?
O2 Mn1 O1 109.90(6) 19_656 . ?
O2 Mn1 O1 109.90(6) 13_665 . ?
O2 Mn1 O1 70.10(6) 7_564 . ?
O2 Mn1 O1 109.90(6) 22_565 . ?
O1 Mn1 O1 180.0(2) 13_665 . ?
O4 Mn2 O3 84.43(13) . . ?
O4 Mn2 O1 170.26(13) . . ?
O3 Mn2 O1 92.38(15) . . ?
O4 Mn2 O2 93.88(12) . . ?
O3 Mn2 O2 174.85(14) . . ?
O1 Mn2 O2 88.51(15) . . ?
O4 Mn2 N11 97.64(15) . . ?
O3 Mn2 N11 97.63(15) . . ?
O1 Mn2 N11 91.90(11) . . ?
O2 Mn2 N11 87.40(13) . . ?
O7 Mn3 O6 84.47(14) . . ?
O7 Mn3 O2 92.92(12) . 22_565 ?
O6 Mn3 O2 171.78(13) . 22_565 ?
O7 Mn3 O2 175.94(13) . . ?
O6 Mn3 O2 93.22(12) . . ?
O2 Mn3 O2 88.92(15) 22_565 . ?
O7 Mn3 N11 96.83(15) . 19_656 ?
O6 Mn3 N11 98.29(15) . 19_656 ?
O2 Mn3 N11 89.75(13) 22_565 19_656 ?
O2 Mn3 N11 86.79(13) . 19_656 ?
O3 Mn4 O3 91.15(11) 7_564 . ?
O3 Mn4 O3 91.15(11) 7_564 10_655 ?
O3 Mn4 O3 91.15(11) . 10_655 ?
O3 Mn4 O5A 90.98(19) 7_564 10_655 ?
O3 Mn4 O5A 170.7(2) . 10_655 ?
O3 Mn4 O5A 79.7(2) 10_655 10_655 ?
O3 Mn4 O5A 170.7(2) 7_564 . ?
O3 Mn4 O5A 79.7(2) . . ?
O3 Mn4 O5A 90.98(19) 10_655 . ?
O5A Mn4 O5A 98.3(3) 10_655 . ?
O3 Mn4 O5A 79.7(2) 7_564 7_564 ?
O3 Mn4 O5A 90.98(19) . 7_564 ?
O3 Mn4 O5A 170.7(2) 10_655 7_564 ?
O5A Mn4 O5A 98.4(3) 10_655 7_564 ?
O5A Mn4 O5A 98.4(3) . 7_564 ?
O3 Mn4 N91B 166.7(4) 7_564 . ?
O3 Mn4 N91B 97.7(4) . . ?
O3 Mn4 N91B 98.5(4) 10_655 . ?
O5A Mn4 N91B 81.9(5) 10_655 . ?
O5A Mn4 N91B 90.2(5) 7_564 . ?
O3 Mn4 N91B 98.5(4) 7_564 10_655 ?
O3 Mn4 N91B 166.7(4) . 10_655 ?
O3 Mn4 N91B 97.7(4) 10_655 10_655 ?
O5A Mn4 N91B 19.6(4) 10_655 10_655 ?
O5A Mn4 N91B 90.2(5) . 10_655 ?
O5A Mn4 N91B 81.9(5) 7_564 10_655 ?
N91B Mn4 N91B 71.3(6) . 10_655 ?
O3 Mn4 N91B 97.7(4) 7_564 7_564 ?
O3 Mn4 N91B 98.5(4) . 7_564 ?
O3 Mn4 N91B 166.7(4) 10_655 7_564 ?
O5A Mn4 N91B 90.2(5) 10_655 7_564 ?
O5A Mn4 N91B 81.9(5) . 7_564 ?
N91B Mn4 N91B 71.3(6) . 7_564 ?
N91B Mn4 N91B 71.3(6) 10_655 7_564 ?
O4 Mn5 O6 88.77(12) . . ?
O4 Mn5 O7 90.47(12) . 19_656 ?
O6 Mn5 O7 92.39(13) . 19_656 ?
O4 Mn5 O8A 165.25(18) . 19_656 ?
O6 Mn5 O8A 91.5(2) . 19_656 ?
O7 Mn5 O8A 74.79(18) 19_656 19_656 ?
O4 Mn5 N21A 100.4(2) . . ?
O6 Mn5 N21A 95.21(18) . . ?
O7 Mn5 N21A 166.8(2) 19_656 . ?
O8A Mn5 N21A 94.2(3) 19_656 . ?
O4 Mn5 O5B 74.1(4) . . ?
O6 Mn5 O5B 162.9(4) . . ?
O7 Mn5 O5B 88.3(4) 19_656 . ?
O8A Mn5 O5B 105.1(4) 19_656 . ?
N21A Mn5 O5B 87.6(4) . . ?
O4 Mn5 O21B 171.9(7) . 19_656 ?
O6 Mn5 O21B 96.3(6) . 19_656 ?
O7 Mn5 O21B 95.6(7) 19_656 19_656 ?
N21A Mn5 O21B 72.9(7) . 19_656 ?
O5B Mn5 O21B 100.6(7) . 19_656 ?
O4 Mn5 O9A 87.7(3) . . ?
O6 Mn5 O9A 176.5(3) . . ?
O7 Mn5 O9A 87.3(3) 19_656 . ?
O8A Mn5 O9A 91.8(3) 19_656 . ?
N21A Mn5 O9A 85.8(3) . . ?
O21B Mn5 O9A 87.2(7) 19_656 . ?
O4 Mn5 O8B 89.3(5) . . ?
O6 Mn5 O8B 69.1(6) . . ?
O7 Mn5 O8B 161.5(6) 19_656 . ?
O8A Mn5 O8B 104.6(5) 19_656 . ?
O5B Mn5 O8B 109.4(7) . . ?
O21B Mn5 O8B 86.7(8) 19_656 . ?
O9A Mn5 O8B 111.2(6) . . ?
Mn2 O1 Mn2 117.95(6) . 10_655 ?
Mn2 O1 Mn2 117.95(6) . 7_564 ?
Mn2 O1 Mn2 117.95(6) 10_655 7_564 ?
Mn2 O1 Mn1 98.31(13) . . ?
Mn2 O1 Mn1 98.30(13) 10_655 . ?
Mn2 O1 Mn1 98.30(13) 7_564 . ?
Mn3 O2 Mn3 116.72(13) 19_656 . ?
Mn3 O2 Mn2 120.33(14) 19_656 . ?
Mn3 O2 Mn2 115.73(13) . . ?
Mn3 O2 Mn1 98.87(10) 19_656 . ?
Mn3 O2 Mn1 98.76(11) . . ?
Mn2 O2 Mn1 99.38(11) . . ?
C1A O3 Mn2 116.0(4) . . ?
C1B O3 Mn2 109.5(9) . . ?
C1A O3 Mn4 110.3(4) . . ?
C1B O3 Mn4 121.7(10) . . ?
Mn2 O3 Mn4 127.31(16) . . ?
O3 C1A C2A 108.9(6) . . ?
O3 C1A C3A 104.4(7) . . ?
C2A C1A C3A 110.3(8) . . ?
O3 C1A H1A 111.0 . . ?
C2A C1A H1A 111.0 . . ?
C3A C1A H1A 111.0 . . ?
C2B C1B O3 108.1(19) . . ?
C2B C1B H1B1 110.1 . . ?
O3 C1B H1B1 110.1 . . ?
C2B C1B H1B2 110.1 . . ?
O3 C1B H1B2 110.1 . . ?
H1B1 C1B H1B2 108.4 . . ?
C2B O4 Mn2 119.7(8) . . ?
C2A O4 Mn2 112.2(4) . . ?
C2B O4 Mn5 107.3(7) . . ?
C2A O4 Mn5 118.9(4) . . ?
Mn2 O4 Mn5 128.90(15) . . ?
O4 C2A C1A 111.3(6) . . ?
O4 C2A H2A1 109.4 . . ?
C1A C2A H2A1 109.4 . . ?
O4 C2A H2A2 109.4 . . ?
C1A C2A H2A2 109.4 . . ?
H2A1 C2A H2A2 108.0 . . ?
O4 C2B C3B 107.0(13) . . ?
O4 C2B C1B 104.4(16) . . ?
C3B C2B C1B 118.0(16) . . ?
O4 C2B H2B 109.0 . . ?
C3B C2B H2B 109.0 . . ?
C1B C2B H2B 109.0 . . ?
O5A C3A C1A 109.0(7) . . ?
O5A C3A H3A1 109.9 . . ?
C1A C3A H3A1 109.9 . . ?
O5A C3A H3A2 109.9 . . ?
C1A C3A H3A2 109.9 . . ?
H3A1 C3A H3A2 108.3 . . ?
C3A O5A Mn4 107.8(5) . . ?
C3A O5A H5A 126.1 . . ?
Mn4 O5A H5A 126.1 . . ?
N92B N91B Mn4 136.0(16) . . ?
N91B N92B N93B 170(3) . . ?
O5B C3B C2B 104.7(12) . . ?
O5B C3B H3B1 110.8 . . ?
C2B C3B H3B1 110.8 . . ?
O5B C3B H3B2 110.8 . . ?
C2B C3B H3B2 110.8 . . ?
H3B1 C3B H3B2 108.9 . . ?
C3B O5B Mn5 111.7(10) . . ?
C3B O5B H5B 124.1 . . ?
Mn5 O5B H5B 124.1 . . ?
C4A O6 Mn3 114.0(3) . . ?
C4B O6 Mn3 108.7(11) . . ?
C4A O6 Mn5 116.4(3) . . ?
C4B O6 Mn5 118.6(10) . . ?
Mn3 O6 Mn5 129.55(16) . . ?
O6 C4A C5A 109.0(5) . . ?
O6 C4A H4A1 109.9 . . ?
C5A C4A H4A1 109.9 . . ?
O6 C4A H4A2 109.9 . . ?
C5A C4A H4A2 109.9 . . ?
H4A1 C4A H4A2 108.3 . . ?
C6B C4B C5B 121(3) . . ?
C6B C4B O6 103(2) . . ?
C5B C4B O6 110(2) . . ?
C6B C4B H4B 107.5 . . ?
C5B C4B H4B 107.5 . . ?
O6 C4B H4B 107.5 . . ?
C5B O7 Mn3 120.5(13) . . ?
C5A O7 Mn3 113.7(4) . . ?
C5B O7 Mn5 110.1(13) . 22_565 ?
C5A O7 Mn5 111.3(3) . 22_565 ?
Mn3 O7 Mn5 128.85(16) . 22_565 ?
O7 C5A C4A 109.5(5) . . ?
O7 C5A C6A 105.9(6) . . ?
C4A C5A C6A 113.0(8) . . ?
O7 C5A H5A1 109.5 . . ?
C4A C5A H5A1 109.5 . . ?
C6A C5A H5A1 109.5 . . ?
O7 C5B C4B 104(2) . . ?
O7 C5B H5B1 111.0 . . ?
C4B C5B H5B1 111.0 . . ?
O7 C5B H5B2 111.0 . . ?
C4B C5B H5B2 111.0 . . ?
H5B1 C5B H5B2 109.0 . . ?
O8A C6A C5A 107.1(7) . . ?
O8A C6A H6A 110.3 . . ?
C5A C6A H6A 110.3 . . ?
O8A C6A H6B 110.3 . . ?
C5A C6A H6B 110.3 . . ?
H6A C6A H6B 108.6 . . ?
C6A O8A Mn5 113.9(4) . 22_565 ?
C6A O8A H8A 123.1 . . ?
Mn5 O8A H8A 123.1 22_565 . ?
O8B C6B C4B 102(2) . . ?
O8B C6B H6B1 111.4 . . ?
C4B C6B H6B1 111.4 . . ?
O8B C6B H6B2 111.4 . . ?
C4B C6B H6B2 111.4 . . ?
H6B1 C6B H6B2 109.3 . . ?
C6B O8B Mn5 116.3(17) . . ?
C6B O8B H8B 121.8 . . ?
Mn5 O8B H8B 121.8 . . ?
N12B N11 N12A 19(2) . . ?
N12B N11 Mn2 117(2) . . ?
N12A N11 Mn2 115.3(16) . . ?
N12B N11 Mn3 112.3(19) . 22_565 ?
N12A N11 Mn3 117.4(16) . 22_565 ?
Mn2 N11 Mn3 127.23(17) . 22_565 ?
N13A N12A N11 178(3) . . ?
N11 N12B N13B 174(3) . . ?
N22A N21A Mn5 122.6(6) . . ?
N21A N22A N23A 167.1(12) . . ?
N22A N23A Mn6 123.7(8) . . ?
O23B Mn6 O23B 127.4(9) 24_656 6 ?
O23B Mn6 O23B 127.4(9) 13_655 6 ?
O23B Mn6 O23B 180.0(12) 18_655 6 ?
O23B Mn6 O23B 180.0(11) 24_656 12_554 ?
O23B Mn6 O23B 127.4(9) 13_655 12_554 ?
O23B Mn6 O23B 127.4(9) 18_655 12_554 ?
O23B Mn6 O23B 127.4(9) 24_656 . ?
O23B Mn6 O23B 180.000(2) 13_655 . ?
O23B Mn6 O23B 127.4(9) 18_655 . ?
O23B Mn6 N23A 99.8(7) 24_656 . ?
O23B Mn6 N23A 148.0(6) 13_655 . ?
O23B Mn6 N23A 99.3(6) 18_655 . ?
O23B Mn6 N23A 80.7(6) 6 . ?
O23B Mn6 N23A 80.2(7) 12_554 . ?
O23B Mn6 N23A 80.7(6) 13_655 24_656 ?
O23B Mn6 N23A 80.2(7) 18_655 24_656 ?
O23B Mn6 N23A 99.8(7) 6 24_656 ?
O23B Mn6 N23A 148.0(6) 12_554 24_656 ?
O23B Mn6 N23A 99.3(6) . 24_656 ?
N23A Mn6 N23A 79.3(3) . 24_656 ?
O23B Mn6 N23A 80.2(7) 24_656 13_655 ?
O23B Mn6 N23A 80.7(6) 18_655 13_655 ?
O23B Mn6 N23A 99.3(6) 6 13_655 ?
O23B Mn6 N23A 99.8(7) 12_554 13_655 ?
O23B Mn6 N23A 148.0(6) . 13_655 ?
N23A Mn6 N23A 179.998(1) . 13_655 ?
N23A Mn6 N23A 100.7(3) 24_656 13_655 ?
O23B Mn6 N23A 99.3(6) 24_656 6 ?
O23B Mn6 N23A 99.8(7) 13_655 6 ?
O23B Mn6 N23A 148.0(6) 18_655 6 ?
O23B Mn6 N23A 80.7(6) 12_554 6 ?
O23B Mn6 N23A 80.2(7) . 6 ?
N23A Mn6 N23A 100.7(3) . 6 ?
N23A Mn6 N23A 79.3(3) 24_656 6 ?
N23A Mn6 N23A 79.3(3) 13_655 6 ?
O23B Mn6 N23A 80.7(6) 24_656 18_655 ?
O23B Mn6 N23A 80.2(7) 13_655 18_655 ?
O23B Mn6 N23A 148.0(6) 6 18_655 ?
O23B Mn6 N23A 99.3(6) 12_554 18_655 ?
O23B Mn6 N23A 99.8(7) . 18_655 ?
N23A Mn6 N23A 79.3(3) . 18_655 ?
N23A Mn6 N23A 100.7(3) 24_656 18_655 ?
N23A Mn6 N23A 100.7(3) 13_655 18_655 ?
N23A Mn6 N23A 179.999(1) 6 18_655 ?
O23B Mn6 N23A 148.0(6) 24_656 12_554 ?
O23B Mn6 N23A 99.3(6) 13_655 12_554 ?
O23B Mn6 N23A 99.8(7) 18_655 12_554 ?
O23B Mn6 N23A 80.2(7) 6 12_554 ?
O23B Mn6 N23A 80.7(6) . 12_554 ?
N23A Mn6 N23A 100.7(3) . 12_554 ?
N23A Mn6 N23A 179.999(1) 24_656 12_554 ?
N23A Mn6 N23A 79.3(3) 13_655 12_554 ?
N23A Mn6 N23A 100.7(3) 6 12_554 ?
N23A Mn6 N23A 79.3(3) 18_655 12_554 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.165
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.139