# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Spyros Perlepes'
_publ_contact_author_email       PERLEPES@PATREAS.UPATRAS.GR

_publ_section_title              
;
Employment of methyl 2-pyridyl ketone oxime in
manganese non-carboxylate chemistry: MnII2MnIV and MnII2MnIII6 complexes
;
loop_
_publ_author_name
'Spyros Perlepes'
'George Christou'
'Vassilios Nastopoulos'
'Olivier Roubeau'
'Harikleia Sartzi'
;
T.C.Stamatatos
;
'Constantinos C. Stoumpos'
'Anastasios Tasiopoulos'
'Simon J. Teat'

# end Validation Reply Form

# Attachment 'HS48A3_final.CIF'

data_hs48a3
_database_code_depnum_ccdc_archive 'CCDC 695721'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C30 H34 Br2 Mn3 N8 O6), C4 H10 O'
_chemical_formula_sum            'C64 H78 Br4 Mn6 N16 O13'
_chemical_formula_weight         1928.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020 '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 -0.0031 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.2237 0.8587 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.8064 2.7887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   12.4496(5)
_cell_length_b                   18.1466(7)
_cell_length_c                   16.7907(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.6190(10)
_cell_angle_gamma                90.00
_cell_volume                     3750.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      33.11

_exptl_crystal_description       rhombus
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    3.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.77490
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'ALS beamline 11.3.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker Platinum 200 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            39785
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         33.60
_reflns_number_total             11216
_reflns_number_gt                9286
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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. All non-hydrogens were
refined anisotropically. The diethylether lattice molecule was disordered
by symmetry over two positions and refined with distance and displacement
parameters restrains. Also a pyridine ring presented some disorder and
atoms C1 to C4 were refined with displacement parameters restrains. These
still present rather high Umax/Umin ratios and it was considered splitting
them. Since it did not add any new information this was left though.
Hydrogens were found in difference Fourier maps and placed geometrically
on their riding atom, except those of the ether molecule. These could not
be found nor fixed and were omitted in the structural model.
;

_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^)+(0.0486P)^2^+2.0192P] 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         11216
_refine_ls_number_parameters     496
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.041
_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 0.0000 0.5000 0.5000 0.01807(10) Uani 1 2 d S . .
Mn2 Mn 0.19772(3) 0.606068(19) 0.43708(2) 0.01963(8) Uani 1 1 d . . .
Mn4 Mn 0.5000 0.5000 0.0000 0.02015(10) Uani 1 2 d S . .
Mn3 Mn 0.34106(3) 0.37716(2) 0.08151(2) 0.02198(8) Uani 1 1 d . . .
Br1 Br 0.16343(2) 0.704576(16) 0.326626(17) 0.03466(8) Uani 1 1 d . . .
Br2 Br 0.40647(2) 0.256922(15) 0.153157(18) 0.03331(8) Uani 1 1 d . . .
O1 O 0.13040(14) 0.44735(10) 0.49080(11) 0.0269(4) Uani 1 1 d . . .
O2 O 0.07451(14) 0.55967(10) 0.58460(10) 0.0255(4) Uani 1 1 d . . .
O3 O 0.02862(13) 0.56952(9) 0.42177(10) 0.0215(3) Uani 1 1 d . . .
O4 O 0.37452(15) 0.54224(10) 0.03705(11) 0.0273(4) Uani 1 1 d . . .
O5 O 0.41128(14) 0.44315(11) -0.08065(11) 0.0273(4) Uani 1 1 d . . .
O6 O 0.50184(14) 0.41967(10) 0.07200(11) 0.0256(3) Uani 1 1 d . . .
N1 N 0.34738(18) 0.55723(12) 0.38849(15) 0.0302(5) Uani 1 1 d . . .
N2 N 0.20844(16) 0.48395(11) 0.45932(12) 0.0224(4) Uani 1 1 d . . .
N3 N 0.31038(18) 0.68223(12) 0.52166(13) 0.0263(4) Uani 1 1 d . . .
N4 N 0.15718(16) 0.60053(11) 0.56453(12) 0.0209(4) Uani 1 1 d . . .
N5 N 0.23968(19) 0.40867(13) 0.17944(14) 0.0292(4) Uani 1 1 d . . .
N6 N 0.32402(17) 0.49900(12) 0.08541(13) 0.0244(4) Uani 1 1 d . . .
N7 N 0.19148(18) 0.32052(12) 0.00697(14) 0.0280(4) Uani 1 1 d . . .
N8 N 0.33497(16) 0.40182(11) -0.05247(12) 0.0230(4) Uani 1 1 d . . .
C1 C 0.4138(3) 0.59475(19) 0.3481(3) 0.0644(9) Uani 1 1 d U . .
H1A H 0.3956 0.6442 0.3329 0.077 Uiso 1 1 calc R . .
C2 C 0.5076(3) 0.5650(2) 0.3273(3) 0.0710(8) Uani 1 1 d U . .
H2A H 0.5538 0.5938 0.2995 0.085 Uiso 1 1 calc R . .
C3 C 0.5331(4) 0.4929(2) 0.3475(3) 0.0738(8) Uani 1 1 d U . .
H3A H 0.5975 0.4712 0.3340 0.089 Uiso 1 1 calc R . .
C4 C 0.4636(3) 0.4523(2) 0.3878(3) 0.0711(9) Uani 1 1 d U . .
H4A H 0.4787 0.4021 0.4013 0.085 Uiso 1 1 calc R . .
C5 C 0.3717(2) 0.48627(15) 0.40811(19) 0.0328(6) Uani 1 1 d . . .
C6 C 0.2922(2) 0.44549(14) 0.44773(17) 0.0282(5) Uani 1 1 d . . .
C7 C 0.3051(3) 0.36536(17) 0.4671(2) 0.0458(8) Uani 1 1 d . . .
H7A H 0.2373 0.3461 0.4820 0.069 Uiso 1 1 calc R . .
H7B H 0.3642 0.3586 0.5121 0.069 Uiso 1 1 calc R . .
H7C H 0.3223 0.3387 0.4198 0.069 Uiso 1 1 calc R . .
C8 C 0.3852(2) 0.72655(16) 0.49673(18) 0.0341(6) Uani 1 1 d . . .
H8A H 0.3881 0.7301 0.4406 0.041 Uiso 1 1 calc R . .
C9 C 0.4586(3) 0.76737(17) 0.5498(2) 0.0384(6) Uani 1 1 d . . .
H9A H 0.5095 0.7991 0.5303 0.046 Uiso 1 1 calc R . .
C10 C 0.4563(3) 0.76102(17) 0.63059(19) 0.0375(6) Uani 1 1 d . . .
H10A H 0.5076 0.7869 0.6680 0.045 Uiso 1 1 calc R . .
C11 C 0.3785(2) 0.71649(15) 0.65775(17) 0.0308(5) Uani 1 1 d . . .
H11A H 0.3751 0.7121 0.7137 0.037 Uiso 1 1 calc R . .
C12 C 0.30564(19) 0.67843(13) 0.60147(14) 0.0225(4) Uani 1 1 d . . .
C13 C 0.21730(19) 0.63220(12) 0.62439(14) 0.0207(4) Uani 1 1 d . . .
C14 C 0.1991(2) 0.62342(15) 0.70978(15) 0.0289(5) Uani 1 1 d . . .
H14A H 0.1212 0.6268 0.7126 0.043 Uiso 1 1 calc R . .
H14B H 0.2377 0.6624 0.7428 0.043 Uiso 1 1 calc R . .
H14C H 0.2263 0.5752 0.7300 0.043 Uiso 1 1 calc R . .
C15 C -0.0580(2) 0.59476(16) 0.36312(16) 0.0299(5) Uani 1 1 d . . .
H15A H -0.1000 0.5525 0.3393 0.045 Uiso 1 1 calc R . .
H15B H -0.0282 0.6219 0.3209 0.045 Uiso 1 1 calc R . .
H15C H -0.1053 0.6274 0.3888 0.045 Uiso 1 1 calc R . .
C16 C 0.2004(3) 0.36120(17) 0.22931(18) 0.0366(6) Uani 1 1 d . . .
H16A H 0.2232 0.3112 0.2295 0.044 Uiso 1 1 calc R . .
C17 C 0.1282(3) 0.38194(17) 0.28043(18) 0.0381(6) Uani 1 1 d . . .
H17A H 0.1012 0.3467 0.3143 0.046 Uiso 1 1 calc R . .
C18 C 0.0966(2) 0.45424(18) 0.28132(18) 0.0372(6) Uani 1 1 d . . .
H18A H 0.0466 0.4697 0.3156 0.045 Uiso 1 1 calc R . .
C19 C 0.1381(2) 0.50485(16) 0.23164(17) 0.0327(6) Uani 1 1 d . . .
H19A H 0.1184 0.5554 0.2324 0.039 Uiso 1 1 calc R . .
C20 C 0.2092(2) 0.47983(14) 0.18078(15) 0.0265(5) Uani 1 1 d . . .
C21 C 0.2582(2) 0.53078(14) 0.12697(15) 0.0258(5) Uani 1 1 d . . .
C22 C 0.2330(3) 0.61084(15) 0.1244(2) 0.0386(7) Uani 1 1 d . . .
H22A H 0.2745 0.6354 0.0868 0.058 Uiso 1 1 calc R . .
H22B H 0.2526 0.6320 0.1783 0.058 Uiso 1 1 calc R . .
H22C H 0.1551 0.6180 0.1063 0.058 Uiso 1 1 calc R . .
C23 C 0.1180(3) 0.28032(17) 0.0382(2) 0.0377(6) Uani 1 1 d . . .
H23A H 0.1289 0.2721 0.0947 0.045 Uiso 1 1 calc R . .
C24 C 0.0268(3) 0.24995(17) -0.0074(2) 0.0420(7) Uani 1 1 d . . .
H24A H -0.0232 0.2215 0.0172 0.050 Uiso 1 1 calc R . .
C25 C 0.0105(3) 0.26203(17) -0.0889(2) 0.0397(7) Uani 1 1 d . . .
H25A H -0.0518 0.2426 -0.1217 0.048 Uiso 1 1 calc R . .
C26 C 0.0857(2) 0.30279(16) -0.12289(19) 0.0341(6) Uani 1 1 d . . .
H26A H 0.0756 0.3113 -0.1793 0.041 Uiso 1 1 calc R . .
C27 C 0.1761(2) 0.33131(14) -0.07388(16) 0.0259(5) Uani 1 1 d . . .
C28 C 0.2601(2) 0.37501(14) -0.10612(15) 0.0260(5) Uani 1 1 d . . .
C29 C 0.2561(3) 0.3880(2) -0.19435(18) 0.0431(7) Uani 1 1 d . . .
H29A H 0.3181 0.4184 -0.2034 0.065 Uiso 1 1 calc R . .
H29B H 0.1884 0.4133 -0.2156 0.065 Uiso 1 1 calc R . .
H29C H 0.2593 0.3406 -0.2219 0.065 Uiso 1 1 calc R . .
C30 C 0.5975(2) 0.40108(18) 0.1234(2) 0.0409(7) Uani 1 1 d . . .
H30A H 0.6558 0.3919 0.0914 0.061 Uiso 1 1 calc R . .
H30B H 0.5851 0.3566 0.1538 0.061 Uiso 1 1 calc R . .
H30C H 0.6184 0.4418 0.1609 0.061 Uiso 1 1 calc R . .
O1S O 0.0063(6) 0.4748(3) 0.0032(4) 0.0652(18) Uani 0.50 1 d PDU . .
C1S C -0.0759(7) 0.4782(5) 0.0589(5) 0.0602(19) Uani 0.50 1 d PDU . .
C2S C -0.0880(8) 0.4042(5) 0.0938(5) 0.069(2) Uani 0.50 1 d PDU . .
C3S C -0.0232(9) 0.4537(5) 0.0360(6) 0.067(2) Uani 0.50 1 d PDU . .
C4S C -0.1081(9) 0.4611(7) 0.0889(6) 0.074(3) Uani 0.50 1 d PDU . .

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 0.0163(2) 0.0223(2) 0.0166(2) 0.00106(17) 0.00572(16) -0.00084(17)
Mn2 0.01983(16) 0.02141(17) 0.01916(17) 0.00029(12) 0.00779(12) -0.00053(12)
Mn4 0.0174(2) 0.0254(2) 0.0188(2) 0.00279(18) 0.00642(17) -0.00084(18)
Mn3 0.02263(17) 0.02381(17) 0.02112(18) 0.00121(13) 0.00856(13) -0.00025(13)
Br1 0.04156(17) 0.03254(15) 0.03072(15) 0.01068(11) 0.00816(11) -0.00258(11)
Br2 0.03703(16) 0.02981(14) 0.03373(15) 0.00721(10) 0.00739(11) 0.00362(10)
O1 0.0217(8) 0.0269(9) 0.0345(10) 0.0069(7) 0.0121(7) 0.0020(6)
O2 0.0244(8) 0.0340(9) 0.0199(8) -0.0025(7) 0.0089(6) -0.0098(7)
O3 0.0194(7) 0.0275(8) 0.0183(8) 0.0054(6) 0.0049(6) -0.0010(6)
O4 0.0250(8) 0.0287(9) 0.0313(9) 0.0060(7) 0.0149(7) 0.0008(7)
O5 0.0255(9) 0.0356(10) 0.0215(8) 0.0015(7) 0.0059(6) -0.0081(7)
O6 0.0202(8) 0.0318(9) 0.0252(9) 0.0078(7) 0.0043(6) -0.0011(7)
N1 0.0287(11) 0.0274(11) 0.0386(12) -0.0010(9) 0.0184(9) -0.0009(8)
N2 0.0195(9) 0.0259(10) 0.0233(9) 0.0016(7) 0.0085(7) 0.0001(7)
N3 0.0273(10) 0.0278(10) 0.0252(10) -0.0018(8) 0.0086(8) -0.0052(8)
N4 0.0193(9) 0.0246(9) 0.0202(9) 0.0008(7) 0.0072(7) -0.0021(7)
N5 0.0335(11) 0.0305(11) 0.0266(11) -0.0008(8) 0.0143(9) -0.0036(9)
N6 0.0222(9) 0.0279(10) 0.0254(10) 0.0008(8) 0.0105(8) -0.0027(8)
N7 0.0272(10) 0.0264(10) 0.0315(11) 0.0003(8) 0.0084(8) -0.0032(8)
N8 0.0202(9) 0.0265(10) 0.0232(10) 0.0010(8) 0.0058(7) -0.0011(7)
C1 0.0592(15) 0.0327(12) 0.118(2) 0.0074(14) 0.0679(16) 0.0021(10)
C2 0.0616(14) 0.0407(11) 0.128(2) 0.0098(13) 0.0707(15) 0.0051(11)
C3 0.0615(14) 0.0431(12) 0.134(2) 0.0118(13) 0.0713(16) 0.0096(10)
C4 0.0587(16) 0.0387(13) 0.133(2) 0.0125(14) 0.0704(17) 0.0118(12)
C5 0.0262(13) 0.0302(13) 0.0461(16) 0.0005(11) 0.0183(11) 0.0006(10)
C6 0.0220(11) 0.0287(12) 0.0363(14) 0.0053(10) 0.0120(10) 0.0038(9)
C7 0.0379(16) 0.0330(15) 0.072(2) 0.0165(15) 0.0248(16) 0.0121(12)
C8 0.0376(15) 0.0369(14) 0.0295(13) -0.0004(11) 0.0108(11) -0.0137(12)
C9 0.0377(15) 0.0384(15) 0.0403(16) -0.0001(12) 0.0094(12) -0.0156(12)
C10 0.0357(15) 0.0386(15) 0.0372(16) -0.0038(12) 0.0025(12) -0.0137(12)
C11 0.0312(13) 0.0319(13) 0.0285(13) -0.0012(10) 0.0019(10) -0.0058(10)
C12 0.0226(11) 0.0209(10) 0.0245(11) 0.0004(8) 0.0054(8) 0.0005(8)
C13 0.0223(10) 0.0201(10) 0.0202(10) 0.0000(8) 0.0045(8) 0.0008(8)
C14 0.0319(13) 0.0348(13) 0.0206(11) -0.0015(10) 0.0053(9) -0.0043(10)
C15 0.0260(12) 0.0357(13) 0.0273(13) 0.0091(10) 0.0016(9) 0.0007(10)
C16 0.0462(17) 0.0359(14) 0.0321(14) 0.0030(11) 0.0198(12) -0.0026(12)
C17 0.0443(16) 0.0426(16) 0.0322(15) 0.0008(12) 0.0210(12) -0.0092(13)
C18 0.0365(15) 0.0491(17) 0.0306(14) -0.0103(12) 0.0202(11) -0.0100(12)
C19 0.0335(14) 0.0352(14) 0.0331(14) -0.0075(11) 0.0169(11) -0.0047(11)
C20 0.0272(12) 0.0317(12) 0.0229(11) -0.0044(9) 0.0110(9) -0.0048(9)
C21 0.0244(11) 0.0281(12) 0.0268(12) -0.0019(9) 0.0101(9) -0.0012(9)
C22 0.0470(17) 0.0286(13) 0.0454(17) 0.0000(11) 0.0238(14) 0.0022(12)
C23 0.0376(15) 0.0358(14) 0.0414(16) 0.0011(12) 0.0117(12) -0.0121(12)
C24 0.0376(16) 0.0376(16) 0.053(2) -0.0026(13) 0.0146(14) -0.0154(12)
C25 0.0308(14) 0.0361(15) 0.0514(19) -0.0078(13) 0.0031(12) -0.0103(11)
C26 0.0288(13) 0.0333(14) 0.0390(15) -0.0043(11) 0.0014(11) -0.0040(10)
C27 0.0231(11) 0.0260(11) 0.0286(12) -0.0023(9) 0.0042(9) -0.0007(9)
C28 0.0245(11) 0.0301(12) 0.0235(11) 0.0011(9) 0.0036(9) 0.0003(9)
C29 0.0401(16) 0.063(2) 0.0247(14) 0.0023(13) -0.0007(11) -0.0160(14)
C30 0.0303(14) 0.0465(17) 0.0427(17) 0.0202(14) -0.0051(12) -0.0053(12)
O1S 0.055(4) 0.073(5) 0.070(5) -0.014(4) 0.018(3) 0.019(4)
C1S 0.053(5) 0.084(5) 0.043(5) -0.015(4) 0.004(3) 0.020(4)
C2S 0.066(5) 0.090(5) 0.050(5) -0.006(4) 0.002(4) 0.013(4)
C3S 0.060(6) 0.072(6) 0.066(7) -0.009(4) 0.002(3) 0.016(4)
C4S 0.082(7) 0.090(6) 0.049(6) 0.019(5) 0.010(4) 0.005(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O3 1.8932(16) 3_566 ?
Mn1 O3 1.8932(16) . ?
Mn1 O1 1.9097(17) 3_566 ?
Mn1 O1 1.9097(17) . ?
Mn1 O2 1.9120(17) . ?
Mn1 O2 1.9120(17) 3_566 ?
Mn2 O3 2.1853(16) . ?
Mn2 N2 2.248(2) . ?
Mn2 N4 2.273(2) . ?
Mn2 N3 2.302(2) . ?
Mn2 N1 2.319(2) . ?
Mn2 Br1 2.5652(4) . ?
Mn4 O6 1.8917(17) 3_665 ?
Mn4 O6 1.8917(17) . ?
Mn4 O5 1.9156(18) 3_665 ?
Mn4 O5 1.9156(18) . ?
Mn4 O4 1.9252(17) 3_665 ?
Mn4 O4 1.9252(17) . ?
Mn3 O6 2.1732(17) . ?
Mn3 N6 2.223(2) . ?
Mn3 N8 2.284(2) . ?
Mn3 N5 2.290(2) . ?
Mn3 N7 2.322(2) . ?
Mn3 Br2 2.5647(5) . ?
O1 N2 1.349(2) . ?
O2 N4 1.351(2) . ?
O3 C15 1.422(3) . ?
O4 N6 1.350(2) . ?
O5 N8 1.350(3) . ?
O6 C30 1.403(3) . ?
N1 C1 1.332(4) . ?
N1 C5 1.352(3) . ?
N2 C6 1.293(3) . ?
N3 C8 1.344(3) . ?
N3 C12 1.352(3) . ?
N4 C13 1.294(3) . ?
N5 C16 1.343(3) . ?
N5 C20 1.347(3) . ?
N6 C21 1.289(3) . ?
N7 C23 1.337(3) . ?
N7 C27 1.357(3) . ?
N8 C28 1.291(3) . ?
C1 C2 1.378(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.378(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.472(3) . ?
C6 C7 1.493(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.391(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.366(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.390(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.391(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.479(3) . ?
C13 C14 1.493(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.384(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.371(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.391(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.395(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.486(3) . ?
C21 C22 1.486(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.384(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.371(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.381(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.391(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.478(3) . ?
C28 C29 1.493(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O1S C3S 0.804(11) . ?
O1S O1S 0.930(12) 3_565 ?
O1S C3S 1.484(8) 3_565 ?
O1S C1S 1.487(8) . ?
O1S C1S 1.685(12) 3_565 ?
C1S C4S 0.756(12) . ?
C1S C3S 0.922(13) . ?
C1S C2S 1.482(10) . ?
C1S O1S 1.685(12) 3_565 ?
C2S C4S 1.063(14) . ?
C2S C3S 1.623(13) . ?
C3S O1S 1.484(8) 3_565 ?
C3S C4S 1.486(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
O3 Mn1 O3 180.00(8) 3_566 . ?
O3 Mn1 O1 91.52(7) 3_566 3_566 ?
O3 Mn1 O1 88.48(7) . 3_566 ?
O3 Mn1 O1 88.48(7) 3_566 . ?
O3 Mn1 O1 91.52(7) . . ?
O1 Mn1 O1 180.000(1) 3_566 . ?
O3 Mn1 O2 89.01(7) 3_566 . ?
O3 Mn1 O2 90.99(7) . . ?
O1 Mn1 O2 88.87(8) 3_566 . ?
O1 Mn1 O2 91.13(8) . . ?
O3 Mn1 O2 90.99(7) 3_566 3_566 ?
O3 Mn1 O2 89.01(7) . 3_566 ?
O1 Mn1 O2 91.13(8) 3_566 3_566 ?
O1 Mn1 O2 88.87(8) . 3_566 ?
O2 Mn1 O2 180.00(9) . 3_566 ?
O3 Mn2 N2 75.67(7) . . ?
O3 Mn2 N4 75.61(7) . . ?
N2 Mn2 N4 79.41(7) . . ?
O3 Mn2 N3 137.91(7) . . ?
N2 Mn2 N3 118.29(8) . . ?
N4 Mn2 N3 69.29(7) . . ?
O3 Mn2 N1 130.78(7) . . ?
N2 Mn2 N1 69.56(7) . . ?
N4 Mn2 N1 128.15(8) . . ?
N3 Mn2 N1 89.95(8) . . ?
O3 Mn2 Br1 94.21(4) . . ?
N2 Mn2 Br1 143.74(6) . . ?
N4 Mn2 Br1 132.46(5) . . ?
N3 Mn2 Br1 92.73(6) . . ?
N1 Mn2 Br1 93.86(6) . . ?
O6 Mn4 O6 180.00(10) 3_665 . ?
O6 Mn4 O5 89.27(8) 3_665 3_665 ?
O6 Mn4 O5 90.73(8) . 3_665 ?
O6 Mn4 O5 90.73(8) 3_665 . ?
O6 Mn4 O5 89.27(8) . . ?
O5 Mn4 O5 180.0 3_665 . ?
O6 Mn4 O4 91.89(7) 3_665 3_665 ?
O6 Mn4 O4 88.11(7) . 3_665 ?
O5 Mn4 O4 91.89(8) 3_665 3_665 ?
O5 Mn4 O4 88.11(8) . 3_665 ?
O6 Mn4 O4 88.11(7) 3_665 . ?
O6 Mn4 O4 91.89(7) . . ?
O5 Mn4 O4 88.11(8) 3_665 . ?
O5 Mn4 O4 91.89(8) . . ?
O4 Mn4 O4 180.00(5) 3_665 . ?
O6 Mn3 N6 75.06(7) . . ?
O6 Mn3 N8 75.70(7) . . ?
N6 Mn3 N8 81.08(8) . . ?
O6 Mn3 N5 125.23(8) . . ?
N6 Mn3 N5 70.45(8) . . ?
N8 Mn3 N5 135.87(8) . . ?
O6 Mn3 N7 142.24(8) . . ?
N6 Mn3 N7 112.56(8) . . ?
N8 Mn3 N7 69.53(8) . . ?
N5 Mn3 N7 90.79(8) . . ?
O6 Mn3 Br2 96.04(5) . . ?
N6 Mn3 Br2 149.02(6) . . ?
N8 Mn3 Br2 126.16(5) . . ?
N5 Mn3 Br2 92.64(6) . . ?
N7 Mn3 Br2 92.80(6) . . ?
N2 O1 Mn1 117.16(14) . . ?
N4 O2 Mn1 115.36(13) . . ?
C15 O3 Mn1 119.54(14) . . ?
C15 O3 Mn2 126.90(14) . . ?
Mn1 O3 Mn2 113.50(8) . . ?
N6 O4 Mn4 115.88(14) . . ?
N8 O5 Mn4 114.38(14) . . ?
C30 O6 Mn4 120.41(16) . . ?
C30 O6 Mn3 125.15(16) . . ?
Mn4 O6 Mn3 113.42(8) . . ?
C1 N1 C5 118.5(2) . . ?
C1 N1 Mn2 125.2(2) . . ?
C5 N1 Mn2 116.13(17) . . ?
C6 N2 O1 115.9(2) . . ?
C6 N2 Mn2 122.43(17) . . ?
O1 N2 Mn2 121.48(14) . . ?
C8 N3 C12 118.3(2) . . ?
C8 N3 Mn2 123.63(18) . . ?
C12 N3 Mn2 117.91(16) . . ?
C13 N4 O2 115.04(19) . . ?
C13 N4 Mn2 121.82(15) . . ?
O2 N4 Mn2 122.94(14) . . ?
C16 N5 C20 118.3(2) . . ?
C16 N5 Mn3 125.35(19) . . ?
C20 N5 Mn3 115.99(16) . . ?
C21 N6 O4 117.2(2) . . ?
C21 N6 Mn3 122.14(17) . . ?
O4 N6 Mn3 120.34(15) . . ?
C23 N7 C27 117.9(2) . . ?
C23 N7 Mn3 124.8(2) . . ?
C27 N7 Mn3 117.19(16) . . ?
C28 N8 O5 115.9(2) . . ?
C28 N8 Mn3 121.84(17) . . ?
O5 N8 Mn3 122.19(15) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 C6 116.6(2) . . ?
C4 C5 C6 121.5(3) . . ?
N2 C6 C5 114.1(2) . . ?
N2 C6 C7 123.8(2) . . ?
C5 C6 C7 122.0(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 122.6(3) . . ?
N3 C8 H8A 118.7 . . ?
C9 C8 H8A 118.7 . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 H9A 120.6 . . ?
C8 C9 H9A 120.6 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C10 C11 C12 118.8(3) . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
N3 C12 C11 121.8(2) . . ?
N3 C12 C13 115.5(2) . . ?
C11 C12 C13 122.6(2) . . ?
N4 C13 C12 114.6(2) . . ?
N4 C13 C14 123.0(2) . . ?
C12 C13 C14 122.4(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N5 C16 C17 122.9(3) . . ?
N5 C16 H16A 118.6 . . ?
C17 C16 H16A 118.6 . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 H17A 120.6 . . ?
C16 C17 H17A 120.6 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
C18 C19 C20 118.6(3) . . ?
C18 C19 H19A 120.7 . . ?
C20 C19 H19A 120.7 . . ?
N5 C20 C19 121.9(2) . . ?
N5 C20 C21 116.4(2) . . ?
C19 C20 C21 121.7(2) . . ?
N6 C21 C22 124.8(2) . . ?
N6 C21 C20 113.8(2) . . ?
C22 C21 C20 121.5(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 C24 123.6(3) . . ?
N7 C23 H23A 118.2 . . ?
C24 C23 H23A 118.2 . . ?
C25 C24 C23 118.3(3) . . ?
C25 C24 H24A 120.8 . . ?
C23 C24 H24A 120.8 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C25 C26 C27 119.6(3) . . ?
C25 C26 H26A 120.2 . . ?
C27 C26 H26A 120.2 . . ?
N7 C27 C26 121.2(2) . . ?
N7 C27 C28 116.3(2) . . ?
C26 C27 C28 122.5(2) . . ?
N8 C28 C27 115.0(2) . . ?
N8 C28 C29 123.1(2) . . ?
C27 C28 C29 121.9(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O6 C30 H30A 109.5 . . ?
O6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3S O1S O1S 117.6(13) . 3_565 ?
C3S O1S C3S 146.3(9) . 3_565 ?
O1S O1S C1S 85.1(7) 3_565 . ?
C3S O1S C1S 113.6(6) 3_565 . ?
C3S O1S C1S 175.1(15) . 3_565 ?
O1S O1S C1S 61.6(6) 3_565 3_565 ?
C1S O1S C1S 146.6(5) . 3_565 ?
C4S C1S C3S 124.2(15) . . ?
C3S C1S C2S 81.3(9) . . ?
C4S C1S O1S 152.4(13) . . ?
C2S C1S O1S 109.4(6) . . ?
C4S C1S O1S 173.8(15) . 3_565 ?
C3S C1S O1S 61.4(6) . 3_565 ?
C2S C1S O1S 142.7(7) . 3_565 ?
C4S C2S C3S 63.2(6) . . ?
O1S C3S C1S 118.8(15) . . ?
C1S C3S O1S 85.5(9) . 3_565 ?
O1S C3S C4S 143.7(12) . . ?
O1S C3S C4S 110.4(7) 3_565 . ?
O1S C3S C2S 173.2(16) . . ?
C1S C3S C2S 64.5(6) . . ?
O1S C3S C2S 150.0(8) 3_565 . ?
C1S C4S C2S 107.9(14) . . ?
C2S C4S C3S 77.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        33.60
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.105


# Attachment 'CS234-final2.cif'

data_cs234c
_database_code_depnum_ccdc_archive 'CCDC 695722'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C71 H74 Mn8 N20 O15, 2(C H4 O), 4(Cl O4)'
_chemical_formula_sum            'C73 H82 Cl4 Mn8 N20 O33'
_chemical_formula_weight         2348.90

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           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   15.2249(4)
_cell_length_b                   26.6739(7)
_cell_length_c                   23.3275(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.158(2)
_cell_angle_gamma                90.00
_cell_volume                     9051.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15920
_cell_measurement_theta_min      3.0785
_cell_measurement_theta_max      30.2433

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4764
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_process_details   
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Oxford Diffraction Xcalibur-3 with Sapphire CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.0288
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31734
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8792
_reflns_number_gt                6284
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997'
_computing_molecular_graphics    
'PLATON (Spek, 1990); MERCURY (Bruno et al. 2002)'
_computing_publication_material  'WINGX (Farrugia, 1999'

_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^)+(0.0533P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8792
_refine_ls_number_parameters     669
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.035
_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 0.71251(3) 0.027117(15) 0.758245(19) 0.02222(11) Uani 1 1 d . A .
Mn2 Mn 0.52806(3) 0.008457(15) 0.813411(18) 0.02176(11) Uani 1 1 d . . .
Mn3 Mn 0.59204(3) 0.139238(16) 0.72917(2) 0.02577(11) Uani 1 1 d . . .
Mn4 Mn 0.67511(3) 0.096974(15) 0.63143(2) 0.02646(11) Uani 1 1 d . . .
N1 N 0.77298(15) -0.05331(9) 0.76615(10) 0.0282(5) Uani 1 1 d . . .
N2 N 0.76595(15) 0.01087(8) 0.68022(10) 0.0251(5) Uani 1 1 d . . .
N3 N 0.84608(15) 0.05719(9) 0.81453(11) 0.0287(6) Uani 1 1 d . . .
N4 N 0.71852(15) 0.02122(8) 0.85608(10) 0.0245(5) Uani 1 1 d . A .
N5 N 0.71201(16) 0.17909(8) 0.79370(11) 0.0309(6) Uani 1 1 d . . .
N6 N 0.60235(15) 0.11073(8) 0.81189(11) 0.0260(5) Uani 1 1 d . A .
N7 N 0.68851(16) 0.11911(9) 0.55014(11) 0.0308(6) Uani 1 1 d . . .
N8 N 0.60735(16) 0.16172(9) 0.61740(11) 0.0306(6) Uani 1 1 d . . .
N10 N 0.46092(15) 0.01137(9) 0.88115(10) 0.0259(5) Uani 1 1 d . . .
C1 C 0.7671(2) -0.08780(12) 0.80628(15) 0.0418(8) Uani 1 1 d . . .
H1 H 0.7411 -0.0785 0.8361 0.050 Uiso 1 1 calc R . .
C2 C 0.7975(3) -0.13624(14) 0.80605(19) 0.0651(12) Uani 1 1 d . . .
H2 H 0.7908 -0.1594 0.8343 0.078 Uiso 1 1 calc R . .
C3 C 0.8382(3) -0.14966(15) 0.76291(19) 0.0750(14) Uani 1 1 d U . .
H3 H 0.8595 -0.1822 0.7617 0.090 Uiso 1 1 calc R . .
C4 C 0.8471(3) -0.11469(13) 0.72150(17) 0.0544(10) Uani 1 1 d . . .
H4 H 0.8751 -0.1231 0.6924 0.065 Uiso 1 1 calc R . .
C5 C 0.81337(19) -0.06655(11) 0.72420(13) 0.0313(7) Uani 1 1 d . . .
C6 C 0.81692(19) -0.02776(10) 0.67949(13) 0.0274(6) Uani 1 1 d . . .
C7 C 0.8731(2) -0.03434(12) 0.63759(15) 0.0410(8) Uani 1 1 d . . .
H7A H 0.8772 -0.0030 0.6183 0.061 Uiso 1 1 calc R . .
H7B H 0.8448 -0.0589 0.6078 0.061 Uiso 1 1 calc R . .
H7C H 0.9337 -0.0454 0.6596 0.061 Uiso 1 1 calc R . .
C8 C 0.9050(2) 0.08241(11) 0.79255(15) 0.0354(7) Uani 1 1 d . . .
H8 H 0.8885 0.0891 0.7516 0.042 Uiso 1 1 calc R . .
C9 C 0.9892(2) 0.09876(12) 0.82827(16) 0.0405(8) Uani 1 1 d . . .
H9 H 1.0282 0.1168 0.8118 0.049 Uiso 1 1 calc R . .
C10 C 1.0147(2) 0.08818(12) 0.88810(16) 0.0401(8) Uani 1 1 d . . .
H10 H 1.0718 0.0984 0.9127 0.048 Uiso 1 1 calc R . .
C11 C 0.95456(18) 0.06185(11) 0.91219(14) 0.0328(7) Uani 1 1 d . . .
H11 H 0.9708 0.0539 0.9528 0.039 Uiso 1 1 calc R . .
C12 C 0.86966(18) 0.04781(10) 0.87361(13) 0.0267(6) Uani 1 1 d . . .
C13 C 0.79724(18) 0.02536(10) 0.89646(13) 0.0264(6) Uani 1 1 d . . .
C14 C 0.8155(2) 0.01212(13) 0.96065(13) 0.0382(8) Uani 1 1 d . . .
H14A H 0.8578 -0.0155 0.9703 0.057 Uiso 1 1 calc R . .
H14B H 0.7590 0.0028 0.9681 0.057 Uiso 1 1 calc R . .
H14C H 0.8417 0.0405 0.9851 0.057 Uiso 1 1 calc R . .
C15 C 0.7766(2) 0.20603(11) 0.77907(15) 0.0361(8) Uani 1 1 d . . .
H15 H 0.7634 0.2196 0.7408 0.043 Uiso 1 1 calc R . .
C16 C 0.8631(2) 0.21421(12) 0.81976(17) 0.0446(9) Uani 1 1 d . . .
H16 H 0.9074 0.2323 0.8084 0.054 Uiso 1 1 calc R . .
C17 C 0.8817(2) 0.19544(12) 0.87631(17) 0.0451(9) Uani 1 1 d . . .
H17 H 0.9390 0.2007 0.9040 0.054 Uiso 1 1 calc R . .
C18 C 0.8151(2) 0.16844(11) 0.89256(16) 0.0391(8) Uani 1 1 d . . .
H18 H 0.8263 0.1561 0.9313 0.047 Uiso 1 1 calc R . .
C19 C 0.73148(19) 0.16030(11) 0.84986(14) 0.0315(7) Uani 1 1 d . . .
C20 C 0.65763(19) 0.12902(10) 0.86057(14) 0.0301(7) Uani 1 1 d . . .
C21 C 0.6478(2) 0.12126(12) 0.92124(14) 0.0368(7) Uani 1 1 d . . .
H21A H 0.6950 0.0989 0.9435 0.055 Uiso 1 1 calc R . .
H21B H 0.5886 0.1070 0.9178 0.055 Uiso 1 1 calc R . .
H21C H 0.6535 0.1529 0.9417 0.055 Uiso 1 1 calc R . .
C22 C 0.7396(2) 0.09659(12) 0.52074(14) 0.0364(7) Uani 1 1 d . . .
H22 H 0.7632 0.0649 0.5332 0.044 Uiso 1 1 calc R . .
C23 C 0.7594(2) 0.11846(13) 0.47191(15) 0.0442(8) Uani 1 1 d . . .
H23 H 0.7956 0.1019 0.4520 0.053 Uiso 1 1 calc R . .
C24 C 0.7240(2) 0.16505(13) 0.45387(15) 0.0491(9) Uani 1 1 d . . .
H24 H 0.7373 0.1810 0.4220 0.059 Uiso 1 1 calc R . .
C25 C 0.6686(2) 0.18821(13) 0.48320(15) 0.0438(8) Uani 1 1 d . . .
H25 H 0.6428 0.2194 0.4704 0.053 Uiso 1 1 calc R . .
C26 C 0.6521(2) 0.16487(11) 0.53140(14) 0.0344(7) Uani 1 1 d . . .
C27 C 0.6009(2) 0.18766(11) 0.56937(14) 0.0347(7) Uani 1 1 d . . .
C28 C 0.5518(2) 0.23642(13) 0.55583(16) 0.0505(9) Uani 1 1 d . . .
H28A H 0.5060 0.2345 0.5175 0.076 Uiso 1 1 calc R . .
H28B H 0.5950 0.2625 0.5550 0.076 Uiso 1 1 calc R . .
H28C H 0.5229 0.2438 0.5862 0.076 Uiso 1 1 calc R . .
N9 N 0.51481(16) -0.06879(10) 0.83758(12) 0.0402(6) Uani 1 1 d DU . .
C33 C 0.4664(2) -0.07591(11) 0.87660(15) 0.0394(8) Uani 1 1 d DU A .
C29A C 0.5373(6) -0.1161(3) 0.8228(4) 0.0348(19) Uani 0.50 1 d PDU A 1
H29A H 0.5758 -0.1170 0.7984 0.042 Uiso 0.50 1 calc PR A 1
C30A C 0.5109(10) -0.1629(3) 0.8390(5) 0.049(3) Uani 0.50 1 d PDU A 1
H30A H 0.5307 -0.1922 0.8251 0.058 Uiso 0.50 1 calc PR A 1
C31A C 0.4544(7) -0.1648(4) 0.8762(4) 0.059(2) Uani 0.50 1 d PDU A 1
H31A H 0.4340 -0.1952 0.8871 0.071 Uiso 0.50 1 calc PR A 1
C32A C 0.4296(11) -0.1193(3) 0.8966(8) 0.055(3) Uani 0.50 1 d PDU A 1
H32A H 0.3918 -0.1175 0.9214 0.066 Uiso 0.50 1 calc PR A 1
C29B C 0.5567(6) -0.1004(3) 0.8080(4) 0.0306(18) Uani 0.50 1 d PDU A 2
H29B H 0.5879 -0.0898 0.7814 0.037 Uiso 0.50 1 calc PR A 2
C30B C 0.5473(5) -0.1504(3) 0.8221(3) 0.0374(18) Uani 0.50 1 d PDU A 2
H30B H 0.5741 -0.1753 0.8050 0.045 Uiso 0.50 1 calc PR A 2
C31B C 0.4977(8) -0.1636(4) 0.8619(5) 0.037(2) Uani 0.50 1 d PDU A 2
H31B H 0.4911 -0.1972 0.8704 0.045 Uiso 0.50 1 calc PR A 2
C32B C 0.4587(9) -0.1269(2) 0.8886(7) 0.040(2) Uani 0.50 1 d PDU A 2
H32B H 0.4266 -0.1364 0.9151 0.048 Uiso 0.50 1 calc PR A 2
C34 C 0.43949(18) -0.03017(11) 0.90257(13) 0.0286(6) Uani 1 1 d . . .
C35 C 0.3947(2) -0.03255(14) 0.95106(15) 0.0457(9) Uani 1 1 d . A .
H35A H 0.3417 -0.0540 0.9388 0.069 Uiso 1 1 calc R . .
H35B H 0.3760 0.0005 0.9588 0.069 Uiso 1 1 calc R . .
H35C H 0.4373 -0.0457 0.9868 0.069 Uiso 1 1 calc R . .
O1 O 0.76540(13) 0.04711(7) 0.63838(9) 0.0296(5) Uani 1 1 d . . .
O2 O 0.64632(12) 0.00458(7) 0.87438(8) 0.0270(4) Uani 1 1 d . . .
O3 O 0.52493(12) 0.08574(7) 0.81565(9) 0.0280(4) Uani 1 1 d . . .
O4 O 0.56884(13) 0.17992(7) 0.65857(9) 0.0342(5) Uani 1 1 d . . .
O5 O 0.55618(12) 0.05460(7) 0.59438(8) 0.0290(4) Uani 1 1 d . . .
O6 O 0.67208(12) 0.09499(6) 0.70976(8) 0.0251(4) Uani 1 1 d . . .
O7 O 0.57994(11) 0.00417(7) 0.75032(8) 0.0236(4) Uani 1 1 d . . .
O8 O 0.5000 0.17985(9) 0.7500 0.0312(7) Uani 1 2 d S . .
C36 C 0.5000 0.23316(15) 0.7500 0.0458(13) Uani 1 2 d S . .
H36A H 0.5589 0.2452 0.7488 0.069 Uiso 0.50 1 calc PR . .
H36B H 0.4879 0.2452 0.7857 0.069 Uiso 0.50 1 calc PR . .
H36C H 0.4532 0.2452 0.7154 0.069 Uiso 0.50 1 calc PR . .
O9 O 0.7479(3) 0.15516(19) 1.0721(2) 0.1257(14) Uani 1 1 d DU . .
H9M H 0.798(3) 0.147(2) 1.059(3) 0.189 Uiso 1 1 d D . .
C37 C 0.7687(5) 0.2053(2) 1.0846(3) 0.135(2) Uani 1 1 d U . .
H37A H 0.7129 0.2246 1.0739 0.203 Uiso 1 1 calc R . .
H37B H 0.8080 0.2169 1.0619 0.203 Uiso 1 1 calc R . .
H37C H 0.7994 0.2093 1.1266 0.203 Uiso 1 1 calc R . .
Cl1 Cl 0.84803(5) 0.20825(3) 0.64466(4) 0.03729(19) Uani 1 1 d . . .
O10 O 0.81925(14) 0.15995(7) 0.66121(10) 0.0369(5) Uani 1 1 d . . .
O11 O 0.92394(14) 0.22558(9) 0.69283(11) 0.0505(6) Uani 1 1 d . . .
O12 O 0.77243(14) 0.24306(8) 0.63474(10) 0.0444(6) Uani 1 1 d . . .
O13 O 0.87514(16) 0.20295(10) 0.59127(11) 0.0559(7) Uani 1 1 d . . .
Cl2 Cl 0.98306(7) 0.12494(4) 1.06056(5) 0.0617(3) Uani 1 1 d DU . .
O14 O 0.88611(19) 0.11884(10) 1.02862(12) 0.0657(7) Uani 1 1 d D . .
O15 O 1.02449(18) 0.07626(10) 1.07127(13) 0.0668(8) Uani 1 1 d D . .
O16 O 0.9894(2) 0.15051(12) 1.11548(13) 0.0791(9) Uani 1 1 d DU . .
O17 O 1.0226(2) 0.15352(12) 1.02291(16) 0.0954(11) Uani 1 1 d DU . .

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 0.0179(2) 0.0206(2) 0.0287(2) 0.00007(18) 0.00765(18) 0.00000(17)
Mn2 0.0172(2) 0.0210(2) 0.0269(2) 0.00014(17) 0.00626(17) -0.00168(17)
Mn3 0.0215(2) 0.0198(2) 0.0374(3) 0.00041(18) 0.0108(2) 0.00146(17)
Mn4 0.0265(2) 0.0216(2) 0.0327(3) 0.00482(19) 0.01107(19) 0.00317(18)
N1 0.0270(13) 0.0256(13) 0.0345(14) 0.0029(11) 0.0128(11) 0.0034(10)
N2 0.0249(12) 0.0212(12) 0.0303(14) 0.0041(10) 0.0098(11) 0.0008(10)
N3 0.0238(12) 0.0280(14) 0.0366(15) -0.0042(11) 0.0125(11) -0.0030(10)
N4 0.0187(12) 0.0208(13) 0.0342(14) -0.0006(10) 0.0080(11) -0.0012(9)
N5 0.0286(13) 0.0192(13) 0.0490(17) -0.0085(11) 0.0175(12) -0.0008(10)
N6 0.0194(12) 0.0237(13) 0.0360(14) -0.0045(11) 0.0100(11) 0.0003(10)
N7 0.0292(13) 0.0278(14) 0.0367(15) 0.0069(11) 0.0118(12) 0.0018(11)
N8 0.0259(13) 0.0253(13) 0.0419(15) 0.0048(11) 0.0121(12) 0.0016(10)
N10 0.0204(12) 0.0261(13) 0.0299(14) -0.0007(10) 0.0055(10) -0.0005(10)
C1 0.054(2) 0.0346(19) 0.046(2) 0.0113(15) 0.0285(17) 0.0121(16)
C2 0.102(3) 0.040(2) 0.074(3) 0.0265(19) 0.058(3) 0.031(2)
C3 0.120(4) 0.045(2) 0.082(3) 0.027(2) 0.063(3) 0.047(2)
C4 0.078(3) 0.038(2) 0.061(2) 0.0156(18) 0.042(2) 0.0307(19)
C5 0.0332(16) 0.0296(17) 0.0330(17) 0.0052(13) 0.0126(14) 0.0093(13)
C6 0.0250(15) 0.0259(16) 0.0314(17) 0.0021(13) 0.0087(13) 0.0040(12)
C7 0.0451(19) 0.0358(19) 0.051(2) 0.0114(16) 0.0284(17) 0.0150(15)
C8 0.0346(17) 0.0353(18) 0.0427(19) -0.0098(15) 0.0213(15) -0.0092(14)
C9 0.0319(17) 0.043(2) 0.056(2) -0.0197(17) 0.0269(17) -0.0147(15)
C10 0.0204(15) 0.047(2) 0.053(2) -0.0186(17) 0.0110(15) -0.0084(14)
C11 0.0210(15) 0.0356(18) 0.0397(18) -0.0090(14) 0.0058(13) 0.0022(13)
C12 0.0204(14) 0.0212(15) 0.0385(18) -0.0056(12) 0.0087(13) 0.0003(11)
C13 0.0218(15) 0.0234(15) 0.0332(17) -0.0008(12) 0.0069(13) 0.0003(12)
C14 0.0247(16) 0.048(2) 0.0376(19) 0.0057(15) 0.0019(14) -0.0077(14)
C15 0.0349(17) 0.0233(16) 0.056(2) -0.0152(14) 0.0234(16) -0.0052(13)
C16 0.0345(18) 0.037(2) 0.070(3) -0.0253(18) 0.0266(18) -0.0115(15)
C17 0.0265(17) 0.042(2) 0.065(3) -0.0270(18) 0.0105(17) -0.0074(15)
C18 0.0336(17) 0.0311(18) 0.052(2) -0.0161(15) 0.0110(16) -0.0014(14)
C19 0.0250(15) 0.0216(16) 0.048(2) -0.0100(14) 0.0103(14) -0.0007(12)
C20 0.0266(15) 0.0221(16) 0.0433(19) -0.0048(13) 0.0131(14) 0.0023(12)
C21 0.0372(18) 0.0334(18) 0.0381(19) -0.0090(14) 0.0083(15) -0.0062(14)
C22 0.0377(18) 0.0358(18) 0.0369(18) 0.0087(14) 0.0129(15) 0.0050(14)
C23 0.049(2) 0.046(2) 0.043(2) 0.0118(16) 0.0221(17) 0.0074(17)
C24 0.060(2) 0.050(2) 0.041(2) 0.0169(17) 0.0209(18) 0.0020(18)
C25 0.046(2) 0.039(2) 0.045(2) 0.0153(16) 0.0109(17) 0.0073(16)
C26 0.0323(17) 0.0298(17) 0.0393(19) 0.0077(14) 0.0077(14) 0.0006(13)
C27 0.0321(16) 0.0250(16) 0.0452(19) 0.0101(14) 0.0088(15) 0.0025(13)
C28 0.057(2) 0.039(2) 0.059(2) 0.0185(17) 0.0212(19) 0.0181(17)
N9 0.0258(13) 0.0380(15) 0.0482(16) -0.0158(12) -0.0025(12) 0.0078(11)
C33 0.0334(17) 0.0265(17) 0.044(2) 0.0009(14) -0.0099(15) 0.0001(14)
C29A 0.030(5) 0.022(5) 0.046(5) 0.004(4) 0.000(3) 0.002(4)
C30A 0.063(7) 0.025(4) 0.049(9) 0.007(5) 0.003(5) -0.005(4)
C31A 0.082(8) 0.034(4) 0.062(6) 0.008(4) 0.024(5) -0.003(5)
C32A 0.065(10) 0.020(4) 0.070(7) 0.001(4) 0.006(5) 0.008(4)
C29B 0.028(4) 0.020(4) 0.039(5) 0.003(3) 0.002(3) 0.002(3)
C30B 0.038(5) 0.031(4) 0.040(5) 0.007(4) 0.005(3) 0.002(4)
C31B 0.043(6) 0.021(4) 0.044(8) 0.008(4) 0.005(5) -0.002(3)
C32B 0.049(8) 0.019(5) 0.045(5) 0.002(4) 0.001(4) 0.006(4)
C34 0.0190(14) 0.0331(17) 0.0296(16) 0.0073(13) 0.0011(12) -0.0030(12)
C35 0.0337(18) 0.059(2) 0.046(2) 0.0151(17) 0.0154(16) -0.0054(16)
O1 0.0321(11) 0.0242(11) 0.0359(12) 0.0094(9) 0.0152(9) 0.0057(9)
O2 0.0181(9) 0.0326(11) 0.0305(11) 0.0042(9) 0.0073(8) -0.0055(8)
O3 0.0188(10) 0.0285(11) 0.0374(12) -0.0039(9) 0.0094(9) -0.0040(8)
O4 0.0323(11) 0.0246(11) 0.0513(14) 0.0063(9) 0.0210(10) 0.0070(9)
O5 0.0264(10) 0.0273(11) 0.0328(11) 0.0073(9) 0.0080(9) -0.0021(8)
O6 0.0230(10) 0.0205(10) 0.0331(11) 0.0016(8) 0.0101(9) 0.0008(8)
O7 0.0175(9) 0.0210(10) 0.0325(11) -0.0006(8) 0.0074(8) 0.0010(8)
O8 0.0272(15) 0.0162(14) 0.0547(19) 0.000 0.0192(14) 0.000
C36 0.042(3) 0.016(2) 0.087(4) 0.000 0.032(3) 0.000
O9 0.131(4) 0.134(3) 0.108(3) -0.027(3) 0.029(3) 0.019(3)
C37 0.153(5) 0.077(3) 0.173(5) -0.003(4) 0.043(4) 0.037(4)
Cl1 0.0291(4) 0.0376(4) 0.0466(5) 0.0165(4) 0.0134(4) 0.0055(3)
O10 0.0334(12) 0.0289(12) 0.0484(14) 0.0121(10) 0.0120(10) 0.0035(9)
O11 0.0318(12) 0.0522(15) 0.0615(16) 0.0161(12) 0.0044(11) -0.0083(11)
O12 0.0348(12) 0.0336(13) 0.0648(16) 0.0170(11) 0.0148(11) 0.0072(10)
O13 0.0518(15) 0.0685(18) 0.0546(16) 0.0281(13) 0.0268(13) 0.0198(13)
Cl2 0.0764(7) 0.0460(6) 0.0818(7) -0.0210(5) 0.0528(6) -0.0228(5)
O14 0.0674(18) 0.0657(18) 0.0683(18) -0.0102(15) 0.0267(15) -0.0014(15)
O15 0.0661(18) 0.0564(18) 0.086(2) -0.0098(15) 0.0345(16) 0.0007(14)
O16 0.0728(19) 0.090(2) 0.083(2) -0.0475(18) 0.0359(17) -0.0264(16)
O17 0.124(3) 0.0713(19) 0.120(2) -0.0210(18) 0.081(2) -0.0376(18)

_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 O7 2.0645(17) . ?
Mn1 O6 2.1273(18) . ?
Mn1 N3 2.220(2) . ?
Mn1 N2 2.244(2) . ?
Mn1 N4 2.262(2) . ?
Mn1 N1 2.320(2) . ?
Mn2 O7 1.8668(18) 2_656 ?
Mn2 O7 1.8678(18) . ?
Mn2 O2 1.9401(18) . ?
Mn2 O3 2.0630(19) . ?
Mn2 N10 2.122(2) . ?
Mn2 N9 2.161(3) . ?
Mn2 Mn2 2.8267(8) 2_656 ?
Mn3 O6 1.8462(17) . ?
Mn3 O4 1.916(2) . ?
Mn3 O8 1.9429(15) . ?
Mn3 N6 2.037(2) . ?
Mn3 N5 2.261(2) . ?
Mn3 O3 2.2809(19) 2_656 ?
Mn3 Mn4 3.1256(6) . ?
Mn3 Mn3 3.2259(8) 2_656 ?
Mn4 O6 1.8420(18) . ?
Mn4 O1 1.8852(18) . ?
Mn4 N8 1.989(2) . ?
Mn4 N7 2.053(2) . ?
Mn4 O5 2.0927(19) . ?
N1 C1 1.334(4) . ?
N1 C5 1.348(3) . ?
N2 C6 1.293(3) . ?
N2 O1 1.372(3) . ?
N3 C8 1.339(3) . ?
N3 C12 1.341(4) . ?
N4 C13 1.292(4) . ?
N4 O2 1.365(3) . ?
N5 C15 1.341(3) . ?
N5 C19 1.351(4) . ?
N6 C20 1.293(4) . ?
N6 O3 1.379(3) . ?
N7 C22 1.324(4) . ?
N7 C26 1.359(4) . ?
N8 C27 1.296(4) . ?
N8 O4 1.354(3) . ?
N10 C34 1.296(3) . ?
N10 O5 1.346(3) 2_656 ?
C1 C2 1.373(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.481(4) . ?
C6 C7 1.487(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.378(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.363(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.485(4) . ?
C13 C14 1.483(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.394(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.479(4) . ?
C20 C21 1.481(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.389(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.472(4) . ?
C27 C28 1.487(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N9 C33 1.343(4) . ?
N9 C29B 1.362(7) . ?
N9 C29A 1.377(8) . ?
C33 C32B 1.402(7) . ?
C33 C32A 1.424(8) . ?
C33 C34 1.473(4) . ?
C29A C30A 1.398(8) . ?
C29A H29A 0.9300 . ?
C30A C31A 1.392(8) . ?
C30A H30A 0.9300 . ?
C31A C32A 1.394(8) . ?
C31A H31A 0.9300 . ?
C32A H32A 0.9300 . ?
C29B C30B 1.392(7) . ?
C29B H29B 0.9300 . ?
C30B C31B 1.402(8) . ?
C30B H30B 0.9300 . ?
C31B C32B 1.384(8) . ?
C31B H31B 0.9300 . ?
C32B H32B 0.9300 . ?
C34 C35 1.485(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O3 Mn3 2.2810(19) 2_656 ?
O5 N10 1.346(3) 2_656 ?
O7 Mn2 1.8667(18) 2_656 ?
O8 C36 1.422(5) . ?
O8 Mn3 1.9429(15) 2_656 ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O9 C37 1.387(7) . ?
O9 H9M 0.932(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
Cl1 O13 1.430(2) . ?
Cl1 O11 1.430(2) . ?
Cl1 O12 1.443(2) . ?
Cl1 O10 1.450(2) . ?
Cl2 O17 1.423(3) . ?
Cl2 O16 1.429(3) . ?
Cl2 O15 1.433(3) . ?
Cl2 O14 1.453(3) . ?

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
O7 Mn1 O6 94.75(7) . . ?
O7 Mn1 N3 149.42(8) . . ?
O6 Mn1 N3 94.46(8) . . ?
O7 Mn1 N2 116.67(8) . . ?
O6 Mn1 N2 81.40(7) . . ?
N3 Mn1 N2 93.52(8) . . ?
O7 Mn1 N4 79.47(8) . . ?
O6 Mn1 N4 120.99(8) . . ?
N3 Mn1 N4 70.80(8) . . ?
N2 Mn1 N4 152.65(8) . . ?
O7 Mn1 N1 95.02(7) . . ?
O6 Mn1 N1 151.04(8) . . ?
N3 Mn1 N1 90.82(8) . . ?
N2 Mn1 N1 69.85(8) . . ?
N4 Mn1 N1 87.62(8) . . ?
O7 Mn2 O7 81.18(8) 2_656 . ?
O7 Mn2 O2 171.67(8) 2_656 . ?
O7 Mn2 O2 93.30(8) . . ?
O7 Mn2 O3 93.43(8) 2_656 . ?
O7 Mn2 O3 95.70(8) . . ?
O2 Mn2 O3 93.33(8) . . ?
O7 Mn2 N10 95.20(8) 2_656 . ?
O7 Mn2 N10 176.18(8) . . ?
O2 Mn2 N10 90.16(8) . . ?
O3 Mn2 N10 85.68(8) . . ?
O7 Mn2 N9 91.22(9) 2_656 . ?
O7 Mn2 N9 103.94(9) . . ?
O2 Mn2 N9 84.02(8) . . ?
O3 Mn2 N9 160.29(9) . . ?
N10 Mn2 N9 74.81(10) . . ?
O7 Mn2 Mn2 40.82(5) 2_656 2_656 ?
O7 Mn2 Mn2 40.79(5) . 2_656 ?
O2 Mn2 Mn2 134.09(6) . 2_656 ?
O3 Mn2 Mn2 91.40(5) . 2_656 ?
N10 Mn2 Mn2 135.74(6) . 2_656 ?
N9 Mn2 Mn2 104.50(7) . 2_656 ?
O6 Mn3 O4 96.83(8) . . ?
O6 Mn3 O8 174.09(8) . . ?
O4 Mn3 O8 86.31(7) . . ?
O6 Mn3 N6 96.99(8) . . ?
O4 Mn3 N6 165.69(9) . . ?
O8 Mn3 N6 80.26(7) . . ?
O6 Mn3 N5 90.11(8) . . ?
O4 Mn3 N5 102.35(9) . . ?
O8 Mn3 N5 94.12(7) . . ?
N6 Mn3 N5 73.94(9) . . ?
O6 Mn3 O3 88.30(7) . 2_656 ?
O4 Mn3 O3 92.25(8) . 2_656 ?
O8 Mn3 O3 86.57(7) . 2_656 ?
N6 Mn3 O3 91.84(8) . 2_656 ?
N5 Mn3 O3 165.40(8) . 2_656 ?
O6 Mn3 Mn4 32.02(6) . . ?
O4 Mn3 Mn4 65.73(6) . . ?
O8 Mn3 Mn4 149.36(3) . . ?
N6 Mn3 Mn4 128.45(6) . . ?
N5 Mn3 Mn4 103.54(6) . . ?
O3 Mn3 Mn4 82.49(5) 2_656 . ?
O6 Mn3 Mn3 140.25(5) . 2_656 ?
O4 Mn3 Mn3 107.62(6) . 2_656 ?
O8 Mn3 Mn3 33.88(6) . 2_656 ?
N6 Mn3 Mn3 62.97(6) . 2_656 ?
N5 Mn3 Mn3 113.73(6) . 2_656 ?
O3 Mn3 Mn3 60.52(5) 2_656 2_656 ?
Mn4 Mn3 Mn3 142.58(2) . 2_656 ?
O6 Mn4 O1 97.21(8) . . ?
O6 Mn4 N8 91.41(9) . . ?
O1 Mn4 N8 163.06(9) . . ?
O6 Mn4 N7 164.34(9) . . ?
O1 Mn4 N7 90.79(9) . . ?
N8 Mn4 N7 77.66(10) . . ?
O6 Mn4 O5 97.03(8) . . ?
O1 Mn4 O5 100.06(8) . . ?
N8 Mn4 O5 93.29(9) . . ?
N7 Mn4 O5 94.79(9) . . ?
O6 Mn4 Mn3 32.10(5) . . ?
O1 Mn4 Mn3 129.31(6) . . ?
N8 Mn4 Mn3 60.33(7) . . ?
N7 Mn4 Mn3 137.89(7) . . ?
O5 Mn4 Mn3 90.52(5) . . ?
C1 N1 C5 117.9(2) . . ?
C1 N1 Mn1 125.91(19) . . ?
C5 N1 Mn1 116.10(18) . . ?
C6 N2 O1 115.5(2) . . ?
C6 N2 Mn1 121.81(19) . . ?
O1 N2 Mn1 120.88(15) . . ?
C8 N3 C12 118.7(3) . . ?
C8 N3 Mn1 123.8(2) . . ?
C12 N3 Mn1 117.46(17) . . ?
C13 N4 O2 117.3(2) . . ?
C13 N4 Mn1 118.82(18) . . ?
O2 N4 Mn1 122.76(16) . . ?
C15 N5 C19 118.5(3) . . ?
C15 N5 Mn3 126.3(2) . . ?
C19 N5 Mn3 111.97(18) . . ?
C20 N6 O3 118.3(2) . . ?
C20 N6 Mn3 122.6(2) . . ?
O3 N6 Mn3 114.35(16) . . ?
C22 N7 C26 119.2(3) . . ?
C22 N7 Mn4 125.6(2) . . ?
C26 N7 Mn4 114.41(19) . . ?
C27 N8 O4 118.9(2) . . ?
C27 N8 Mn4 120.6(2) . . ?
O4 N8 Mn4 120.45(17) . . ?
C34 N10 O5 117.8(2) . 2_656 ?
C34 N10 Mn2 119.16(19) . . ?
O5 N10 Mn2 122.91(16) 2_656 . ?
N1 C1 C2 123.7(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 118.2(3) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 C6 116.6(2) . . ?
C4 C5 C6 121.5(3) . . ?
N2 C6 C5 113.6(2) . . ?
N2 C6 C7 124.5(3) . . ?
C5 C6 C7 121.8(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 122.5(3) . . ?
N3 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 118.0(3) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
N3 C12 C11 122.0(3) . . ?
N3 C12 C13 116.2(2) . . ?
C11 C12 C13 121.5(3) . . ?
N4 C13 C14 125.0(2) . . ?
N4 C13 C12 113.6(2) . . ?
C14 C13 C12 121.4(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C16 121.8(3) . . ?
N5 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 118.5(3) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
N5 C19 C18 122.2(3) . . ?
N5 C19 C20 114.4(3) . . ?
C18 C19 C20 123.4(3) . . ?
N6 C20 C19 113.3(3) . . ?
N6 C20 C21 124.3(3) . . ?
C19 C20 C21 122.4(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 C23 122.5(3) . . ?
N7 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C24 C23 C22 118.2(3) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
N7 C26 C25 121.0(3) . . ?
N7 C26 C27 114.6(3) . . ?
C25 C26 C27 124.3(3) . . ?
N8 C27 C26 112.4(3) . . ?
N8 C27 C28 123.8(3) . . ?
C26 C27 C28 123.7(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 N9 C29B 133.5(4) . . ?
C33 N9 C29A 105.5(5) . . ?
C33 N9 Mn2 115.1(2) . . ?
C29B N9 Mn2 111.4(4) . . ?
C29A N9 Mn2 139.3(4) . . ?
N9 C33 C32B 111.6(4) . . ?
N9 C33 C32A 133.2(5) . . ?
N9 C33 C34 115.9(3) . . ?
C32B C33 C34 132.3(5) . . ?
C32A C33 C34 110.8(5) . . ?
N9 C29A C30A 129.6(8) . . ?
N9 C29A H29A 115.2 . . ?
C30A C29A H29A 115.2 . . ?
C31A C30A C29A 118.8(10) . . ?
C31A C30A H30A 120.6 . . ?
C29A C30A H30A 120.6 . . ?
C30A C31A C32A 117.4(10) . . ?
C30A C31A H31A 121.3 . . ?
C32A C31A H31A 121.3 . . ?
C31A C32A C33 115.0(8) . . ?
C31A C32A H32A 122.5 . . ?
C33 C32A H32A 122.5 . . ?
N9 C29B C30B 112.2(6) . . ?
N9 C29B H29B 123.9 . . ?
C30B C29B H29B 123.9 . . ?
C29B C30B C31B 120.7(8) . . ?
C29B C30B H30B 119.7 . . ?
C31B C30B H30B 119.7 . . ?
C32B C31B C30B 120.4(9) . . ?
C32B C31B H31B 119.8 . . ?
C30B C31B H31B 119.8 . . ?
C31B C32B C33 121.6(8) . . ?
C31B C32B H32B 119.2 . . ?
C33 C32B H32B 119.2 . . ?
N10 C34 C33 114.7(3) . . ?
N10 C34 C35 123.7(3) . . ?
C33 C34 C35 121.6(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 O1 Mn4 114.18(14) . . ?
N4 O2 Mn2 114.34(15) . . ?
N6 O3 Mn2 117.05(14) . . ?
N6 O3 Mn3 103.58(14) . 2_656 ?
Mn2 O3 Mn3 129.36(9) . 2_656 ?
N8 O4 Mn3 113.44(15) . . ?
N10 O5 Mn4 122.66(15) 2_656 . ?
Mn4 O6 Mn3 115.87(10) . . ?
Mn4 O6 Mn1 117.64(9) . . ?
Mn3 O6 Mn1 121.47(9) . . ?
Mn2 O7 Mn2 98.39(8) 2_656 . ?
Mn2 O7 Mn1 131.41(10) 2_656 . ?
Mn2 O7 Mn1 122.74(9) . . ?
C36 O8 Mn3 123.88(6) . 2_656 ?
C36 O8 Mn3 123.88(6) . . ?
Mn3 O8 Mn3 112.23(13) 2_656 . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 O9 H9M 98(4) . . ?
O9 C37 H37A 109.5 . . ?
O9 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O9 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O13 Cl1 O11 110.02(14) . . ?
O13 Cl1 O12 110.21(14) . . ?
O11 Cl1 O12 109.85(15) . . ?
O13 Cl1 O10 109.37(15) . . ?
O11 Cl1 O10 108.39(13) . . ?
O12 Cl1 O10 108.97(12) . . ?
O17 Cl2 O16 111.62(19) . . ?
O17 Cl2 O15 110.40(18) . . ?
O16 Cl2 O15 111.47(19) . . ?
O17 Cl2 O14 107.1(2) . . ?
O16 Cl2 O14 107.63(16) . . ?
O15 Cl2 O14 108.44(16) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.066

# Start Validation Reply Form

_vrf_PLAT731_cs234c              
;
PROBLEM: Bond Calc 0.93(5), Rep 0.932(10) ...... 5.00 su-Ra
O9 -H9M 1.555 1.555
RESPONSE: This warning is caused by the use of a DFIX instruction for
the hydrogen atom of the lattice methanol molecule CH3(37)-O(9)-H(9M).
;

_vrf_FORMU01_cs234c              
;
RESPONSE: The hydrogen atom of a mpko-/mpkoH pair of the
[Mn8O4(OMe)(mpko)9(mpkoH)]4+ cation of the structure has not been located.

It is very likely thay the two-fold symmetry axis is masking the presence
of a proton statically disordered between a mpko-/mpkoH
pair, or even among several such groups.

(mpko- = methyl 2-pyridyl ketone oxime)
;