# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_1
#TrackingRef 'Cif-040612.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H46 Mn3 N4 O26'
_chemical_formula_weight         923.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.1576(11)
_cell_length_b                   16.064(2)
_cell_length_c                   11.8218(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.743(3)
_cell_angle_gamma                90.00
_cell_volume                     1739.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    972
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      27.47

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             954
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6133
_exptl_absorpt_correction_T_max  0.8339
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12174
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3978
_reflns_number_gt                3812
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
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^)+(0.0342P)^2^+1.1122P] 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         3978
_refine_ls_number_parameters     285
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0721
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_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 0.34236(2) 0.277854(14) 0.283259(19) 0.00873(7) Uani 1 1 d . . .
Mn2 Mn 0.5000 0.0000 0.0000 0.01026(9) Uani 1 2 d S . .
O1 O 0.29063(12) 0.16695(7) 0.38812(9) 0.0124(2) Uani 1 1 d . . .
O2 O 0.38263(12) 0.04148(7) 0.42328(10) 0.0134(2) Uani 1 1 d D . .
H2O H 0.2935(13) 0.028(2) 0.412(3) 0.078(11) Uiso 1 1 d D . .
O3 O 0.36288(12) 0.37897(7) 0.41012(9) 0.0130(2) Uani 1 1 d . . .
O4 O 0.39483(14) 0.40372(8) 0.59468(10) 0.0207(3) Uani 1 1 d . . .
O5 O 0.28994(12) 0.38072(7) 0.15941(9) 0.0121(2) Uani 1 1 d . . .
O6 O 0.37522(13) 0.50478(7) 0.10824(10) 0.0144(2) Uani 1 1 d . . .
O7 O 0.37966(12) 0.17496(7) 0.15595(9) 0.0135(2) Uani 1 1 d . . .
O8 O 0.50491(13) 0.13636(7) 0.00295(9) 0.0147(2) Uani 1 1 d . . .
O9 O 0.66549(16) -0.00539(10) 0.13093(13) 0.0293(3) Uani 1 1 d . . .
H1 H 0.645(3) -0.0185(17) 0.195(2) 0.033(7) Uiso 1 1 d . . .
H3 H 0.731(3) 0.0266(17) 0.128(2) 0.036(7) Uiso 1 1 d . . .
O10 O 0.66548(14) -0.00061(8) -0.12866(11) 0.0157(2) Uani 1 1 d . . .
H4 H 0.742(3) 0.0274(16) -0.118(2) 0.034(7) Uiso 1 1 d . . .
H5 H 0.689(3) -0.0465(18) -0.146(2) 0.032(7) Uiso 1 1 d . . .
O12 O 0.10177(12) 0.29240(8) 0.30255(10) 0.0121(2) Uani 1 1 d . . .
H12A H 0.062(3) 0.2489(18) 0.304(2) 0.029(6) Uiso 1 1 d . . .
H12B H 0.079(3) 0.3153(17) 0.363(2) 0.032(7) Uiso 1 1 d . . .
N1 N 0.54206(14) 0.24653(8) 0.40959(11) 0.0105(3) Uani 1 1 d . . .
N2 N 0.55193(14) 0.31268(8) 0.18238(11) 0.0097(2) Uani 1 1 d . . .
C1 C 0.54975(16) 0.15519(10) 0.41365(13) 0.0118(3) Uani 1 1 d . . .
H1A H 0.5989 0.1372 0.4846 0.014 Uiso 1 1 calc R . .
H1B H 0.6070 0.1342 0.3492 0.014 Uiso 1 1 calc R . .
C2 C 0.39547(17) 0.12002(10) 0.40797(12) 0.0108(3) Uani 1 1 d . . .
C3 C 0.50250(17) 0.28148(10) 0.51994(13) 0.0123(3) Uani 1 1 d . . .
H3A H 0.5926 0.2930 0.5644 0.015 Uiso 1 1 calc R . .
H3B H 0.4444 0.2401 0.5620 0.015 Uiso 1 1 calc R . .
C4 C 0.41421(17) 0.36191(10) 0.50738(13) 0.0126(3) Uani 1 1 d . . .
C5 C 0.67576(17) 0.28665(10) 0.36752(13) 0.0115(3) Uani 1 1 d . . .
H5A H 0.7624 0.2598 0.4026 0.014 Uiso 1 1 calc R . .
H5B H 0.6762 0.3461 0.3897 0.014 Uiso 1 1 calc R . .
C6 C 0.68488(17) 0.27995(10) 0.23973(13) 0.0118(3) Uani 1 1 d . . .
H6A H 0.7710 0.3114 0.2136 0.014 Uiso 1 1 calc R . .
H6B H 0.6984 0.2209 0.2185 0.014 Uiso 1 1 calc R . .
C7 C 0.54811(17) 0.40393(9) 0.17265(13) 0.0112(3) Uani 1 1 d . . .
H7A H 0.6142 0.4225 0.1120 0.013 Uiso 1 1 calc R . .
H7B H 0.5811 0.4297 0.2447 0.013 Uiso 1 1 calc R . .
C8 C 0.39181(17) 0.43041(10) 0.14511(13) 0.0109(3) Uani 1 1 d . . .
C9 C 0.53728(18) 0.27417(9) 0.06982(13) 0.0116(3) Uani 1 1 d . . .
H9A H 0.6348 0.2698 0.0351 0.014 Uiso 1 1 calc R . .
H9B H 0.4755 0.3099 0.0206 0.014 Uiso 1 1 calc R . .
C10 C 0.46932(17) 0.18800(10) 0.07783(13) 0.0112(3) Uani 1 1 d . . .
O1W O 0.95704(14) 0.14588(8) 0.30995(11) 0.0175(2) Uani 1 1 d . . .
H1W H 1.012(3) 0.1091(18) 0.335(2) 0.042(7) Uiso 1 1 d . . .
H2W H 0.945(3) 0.1302(16) 0.240(2) 0.038(7) Uiso 1 1 d . . .
O2W O 0.93672(13) 0.41993(8) 0.17711(10) 0.0154(2) Uani 1 1 d . . .
H3W H 1.002(3) 0.3907(17) 0.209(2) 0.039(7) Uiso 1 1 d . . .
H4W H 0.983(3) 0.4550(19) 0.142(2) 0.040(7) Uiso 1 1 d . . .

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 0.00745(12) 0.00899(12) 0.00975(12) 0.00018(8) 0.00058(8) 0.00037(8)
Mn2 0.01096(17) 0.00920(16) 0.01062(16) -0.00003(12) 0.00050(12) -0.00137(11)
O1 0.0096(5) 0.0118(5) 0.0159(5) 0.0020(4) 0.0010(4) 0.0015(4)
O2 0.0120(5) 0.0099(5) 0.0182(6) 0.0008(4) -0.0019(4) 0.0005(4)
O3 0.0134(5) 0.0125(5) 0.0131(5) -0.0010(4) -0.0019(4) 0.0026(4)
O4 0.0242(7) 0.0230(6) 0.0148(6) -0.0063(5) -0.0043(5) 0.0110(5)
O5 0.0102(5) 0.0118(5) 0.0142(5) 0.0020(4) -0.0001(4) -0.0004(4)
O6 0.0129(6) 0.0099(5) 0.0205(6) 0.0029(4) 0.0001(5) -0.0003(4)
O7 0.0136(5) 0.0124(5) 0.0146(5) -0.0014(4) 0.0047(4) -0.0027(4)
O8 0.0190(6) 0.0112(5) 0.0141(5) -0.0014(4) 0.0056(4) 0.0000(4)
O9 0.0221(7) 0.0454(9) 0.0203(7) 0.0150(6) -0.0074(6) -0.0180(6)
O10 0.0155(6) 0.0129(6) 0.0190(6) -0.0027(5) 0.0042(5) -0.0037(5)
O12 0.0110(5) 0.0118(6) 0.0136(6) -0.0003(5) 0.0019(4) -0.0001(4)
N1 0.0087(6) 0.0106(6) 0.0121(6) 0.0001(5) 0.0013(5) 0.0005(5)
N2 0.0092(6) 0.0085(6) 0.0115(6) -0.0005(5) -0.0002(5) -0.0001(5)
C1 0.0097(7) 0.0111(7) 0.0145(7) 0.0004(6) 0.0015(6) 0.0010(5)
C2 0.0121(7) 0.0126(7) 0.0079(6) -0.0002(5) 0.0009(5) 0.0005(5)
C3 0.0130(7) 0.0128(7) 0.0110(7) 0.0004(6) 0.0004(6) 0.0019(5)
C4 0.0095(7) 0.0135(7) 0.0148(7) -0.0017(6) 0.0002(6) 0.0004(6)
C5 0.0077(7) 0.0118(7) 0.0148(7) 0.0004(6) -0.0008(6) -0.0008(5)
C6 0.0088(7) 0.0116(7) 0.0149(7) 0.0017(6) 0.0014(6) 0.0007(5)
C7 0.0103(7) 0.0095(7) 0.0138(7) 0.0007(6) 0.0003(6) -0.0006(5)
C8 0.0127(7) 0.0111(7) 0.0090(7) -0.0025(5) 0.0004(5) 0.0012(5)
C9 0.0130(7) 0.0107(7) 0.0110(7) 0.0001(6) 0.0014(6) -0.0017(5)
C10 0.0104(7) 0.0113(7) 0.0119(7) 0.0009(6) -0.0012(5) 0.0005(5)
O1W 0.0189(6) 0.0155(6) 0.0179(6) -0.0018(5) -0.0038(5) 0.0023(5)
O2W 0.0139(6) 0.0164(6) 0.0159(6) 0.0017(5) 0.0003(5) -0.0016(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 2.2172(11) . ?
Mn1 O1 2.2249(11) . ?
Mn1 O12 2.2302(12) . ?
Mn1 O5 2.2554(11) . ?
Mn1 O7 2.2643(11) . ?
Mn1 N2 2.3404(13) . ?
Mn1 N1 2.3994(13) . ?
Mn2 O9 2.1539(14) 3_655 ?
Mn2 O9 2.1539(14) . ?
Mn2 O10 2.1609(12) 3_655 ?
Mn2 O10 2.1609(12) . ?
Mn2 O8 2.1912(12) 3_655 ?
Mn2 O8 2.1912(12) . ?
O1 C2 1.2407(19) . ?
O2 C2 1.2802(19) . ?
O3 C4 1.267(2) . ?
O4 C4 1.246(2) . ?
O5 C8 1.2409(19) . ?
O6 C8 1.2801(19) . ?
O7 C10 1.2612(19) . ?
O8 C10 1.2592(19) . ?
N1 C3 1.470(2) . ?
N1 C1 1.470(2) . ?
N1 C5 1.476(2) . ?
N2 C7 1.4707(19) . ?
N2 C9 1.4720(19) . ?
N2 C6 1.4823(19) . ?
C1 C2 1.522(2) . ?
C3 C4 1.530(2) . ?
C5 C6 1.518(2) . ?
C7 C8 1.524(2) . ?
C9 C10 1.521(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn1 O1 103.10(4) . . ?
O3 Mn1 O12 85.94(4) . . ?
O1 Mn1 O12 79.00(4) . . ?
O3 Mn1 O5 85.28(4) . . ?
O1 Mn1 O5 154.60(4) . . ?
O12 Mn1 O5 77.72(4) . . ?
O3 Mn1 O7 166.46(4) . . ?
O1 Mn1 O7 79.68(4) . . ?
O12 Mn1 O7 107.59(4) . . ?
O5 Mn1 O7 97.82(4) . . ?
O3 Mn1 N2 96.12(4) . . ?
O1 Mn1 N2 131.09(4) . . ?
O12 Mn1 N2 147.64(4) . . ?
O5 Mn1 N2 70.31(4) . . ?
O7 Mn1 N2 72.79(4) . . ?
O3 Mn1 N1 71.06(4) . . ?
O1 Mn1 N1 69.60(4) . . ?
O12 Mn1 N1 134.77(4) . . ?
O5 Mn1 N1 135.38(4) . . ?
O7 Mn1 N1 98.07(4) . . ?
N2 Mn1 N1 75.16(5) . . ?
O9 Mn2 O9 180.00(12) 3_655 . ?
O9 Mn2 O10 90.71(6) 3_655 3_655 ?
O9 Mn2 O10 89.29(6) . 3_655 ?
O9 Mn2 O10 89.29(6) 3_655 . ?
O9 Mn2 O10 90.71(6) . . ?
O10 Mn2 O10 180.00(6) 3_655 . ?
O9 Mn2 O8 90.84(5) 3_655 3_655 ?
O9 Mn2 O8 89.16(5) . 3_655 ?
O10 Mn2 O8 90.08(4) 3_655 3_655 ?
O10 Mn2 O8 89.92(4) . 3_655 ?
O9 Mn2 O8 89.16(5) 3_655 . ?
O9 Mn2 O8 90.84(5) . . ?
O10 Mn2 O8 89.92(4) 3_655 . ?
O10 Mn2 O8 90.08(4) . . ?
O8 Mn2 O8 180.00(6) 3_655 . ?
C2 O1 Mn1 114.97(10) . . ?
C4 O3 Mn1 118.86(10) . . ?
C8 O5 Mn1 113.93(10) . . ?
C10 O7 Mn1 118.08(10) . . ?
C10 O8 Mn2 131.63(10) . . ?
C3 N1 C1 111.38(12) . . ?
C3 N1 C5 110.33(12) . . ?
C1 N1 C5 114.04(12) . . ?
C3 N1 Mn1 106.12(9) . . ?
C1 N1 Mn1 105.40(9) . . ?
C5 N1 Mn1 109.13(9) . . ?
C7 N2 C9 110.27(12) . . ?
C7 N2 C6 114.07(12) . . ?
C9 N2 C6 109.21(12) . . ?
C7 N2 Mn1 105.03(9) . . ?
C9 N2 Mn1 107.12(9) . . ?
C6 N2 Mn1 110.87(9) . . ?
N1 C1 C2 108.97(12) . . ?
O1 C2 O2 123.60(14) . . ?
O1 C2 C1 119.89(14) . . ?
O2 C2 C1 116.51(13) . . ?
N1 C3 C4 111.86(13) . . ?
O4 C4 O3 125.45(15) . . ?
O4 C4 C3 117.10(14) . . ?
O3 C4 C3 117.40(14) . . ?
N1 C5 C6 111.17(12) . . ?
N2 C6 C5 112.00(12) . . ?
N2 C7 C8 108.43(12) . . ?
O5 C8 O6 124.09(14) . . ?
O5 C8 C7 119.80(14) . . ?
O6 C8 C7 116.11(13) . . ?
N2 C9 C10 111.02(12) . . ?
O8 C10 O7 125.60(14) . . ?
O8 C10 C9 116.48(13) . . ?
O7 C10 C9 117.88(14) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H4W O2 0.82(3) 2.02(3) 2.8301(17) 171(3) 2_655
O2W H3W O12 0.85(3) 2.12(3) 2.9364(17) 160(3) 1_655
O1W H2W O4 0.87(3) 1.86(3) 2.7200(18) 173(3) 4_665
O1W H1W O6 0.83(3) 2.08(3) 2.8974(17) 172(3) 2_645
O12 H12B O8 0.83(3) 1.96(3) 2.7862(17) 174(3) 4_566
O12 H12A O1W 0.79(3) 1.92(3) 2.7032(18) 177(3) 1_455
O10 H5 O7 0.80(3) 2.16(3) 2.8488(17) 145(2) 3_655
O10 H4 O3 0.84(3) 1.89(3) 2.6971(17) 159(3) 4_665
O9 H3 O4 0.79(3) 1.92(3) 2.6992(19) 169(3) 4_665
O9 H1 O2W 0.81(3) 1.96(3) 2.7423(19) 161(3) 2_645
O2 H2O O6 0.854(5) 1.604(5) 2.4575(16) 178(4) 2_545
O2 H2O O5 0.854(5) 2.62(3) 3.1752(16) 124(3) 2_545

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 885184'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_b382a
#TrackingRef 'CIF.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H11 Mn N2 Na O8'
_chemical_formula_weight         377.15

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   13.1405(17)
_cell_length_b                   9.3253(13)
_cell_length_c                   11.0933(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.347(4)
_cell_angle_gamma                90.00
_cell_volume                     1332.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    535
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      23.49

_exptl_crystal_description       Needle
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7197
_exptl_absorpt_correction_T_max  0.9459
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9301
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3056
_reflns_number_gt                2415
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
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^)+(0.0526P)^2^+0.6963P] 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         3056
_refine_ls_number_parameters     214
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1246
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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 0.89842(4) 0.16586(6) 0.16988(5) 0.00972(17) Uani 1 1 d . . .
Na1 Na 0.84740(12) 0.83212(18) 0.29625(15) 0.0212(4) Uani 1 1 d . . .
O1 O 0.3653(3) 0.0666(4) -0.3020(3) 0.0385(9) Uani 1 1 d . . .
O2 O 0.3449(2) 0.2409(3) -0.1814(3) 0.0255(7) Uani 1 1 d . . .
O3 O 0.7804(2) 0.0173(3) 0.0835(2) 0.0166(6) Uani 1 1 d . . .
O4 O 0.9125(2) 0.2442(3) -0.0137(2) 0.0144(6) Uani 1 1 d . . .
O5 O 0.8619(2) 0.4109(3) -0.1573(2) 0.0154(6) Uani 1 1 d . . .
O6 O 0.98104(19) 0.3750(3) 0.2402(2) 0.0133(6) Uani 1 1 d . . .
O7 O 0.9480(2) 0.5948(3) 0.3045(2) 0.0177(6) Uani 1 1 d . . .
N1 N 0.3981(3) 0.1427(4) -0.2121(3) 0.0217(8) Uani 1 1 d . . .
N2 N 0.7775(2) 0.3404(3) 0.1331(3) 0.0110(6) Uani 1 1 d . . .
C1 C 0.4994(3) 0.1131(5) -0.1389(3) 0.0176(9) Uani 1 1 d . . .
C2 C 0.5514(3) -0.0126(5) -0.1585(3) 0.0187(9) Uani 1 1 d . . .
H2 H 0.5226 -0.0755 -0.2224 0.022 Uiso 1 1 calc R . .
C3 C 0.6452(3) -0.0435(4) -0.0836(3) 0.0162(8) Uani 1 1 d . . .
H3 H 0.6797 -0.1287 -0.0966 0.019 Uiso 1 1 calc R . .
C4 C 0.6912(3) 0.0501(4) 0.0132(3) 0.0130(8) Uani 1 1 d . . .
C5 C 0.6355(3) 0.1781(4) 0.0301(3) 0.0140(8) Uani 1 1 d . . .
C6 C 0.5413(3) 0.2068(4) -0.0461(3) 0.0144(8) Uani 1 1 d . . .
H6 H 0.5053 0.2913 -0.0346 0.017 Uiso 1 1 calc R . .
C7 C 0.6738(3) 0.2779(4) 0.1361(3) 0.0122(8) Uani 1 1 d . . .
H7A H 0.6236 0.3559 0.1346 0.015 Uiso 1 1 calc R . .
H7B H 0.6777 0.2253 0.2133 0.015 Uiso 1 1 calc R . .
C8 C 0.7813(3) 0.4139(4) 0.0140(3) 0.0114(8) Uani 1 1 d . . .
H8A H 0.7990 0.5150 0.0309 0.014 Uiso 1 1 calc R . .
H8B H 0.7120 0.4105 -0.0384 0.014 Uiso 1 1 calc R . .
C9 C 0.8586(3) 0.3498(4) -0.0564(3) 0.0127(8) Uani 1 1 d . . .
C10 C 0.8054(3) 0.4425(4) 0.2357(3) 0.0125(8) Uani 1 1 d . . .
H10A H 0.7858 0.4026 0.3096 0.015 Uiso 1 1 calc R . .
H10B H 0.7670 0.5322 0.2153 0.015 Uiso 1 1 calc R . .
C11 C 0.9214(3) 0.4729(4) 0.2611(3) 0.0107(8) Uani 1 1 d . . .
O1W O 0.8664(2) 0.7491(3) 0.5113(3) 0.0219(7) Uani 1 1 d D . .
H1W H 0.9315(10) 0.734(5) 0.527(4) 0.026 Uiso 1 1 d D . .
H2W H 0.851(3) 0.664(2) 0.528(4) 0.026 Uiso 1 1 d D . .

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 0.0087(3) 0.0091(3) 0.0109(3) 0.0005(2) 0.0008(2) -0.0003(2)
Na1 0.0177(9) 0.0176(9) 0.0290(9) -0.0020(7) 0.0061(7) -0.0036(7)
O1 0.035(2) 0.036(2) 0.0336(19) -0.0112(16) -0.0182(15) -0.0079(16)
O2 0.0192(17) 0.0240(18) 0.0303(17) 0.0065(14) -0.0027(13) -0.0012(13)
O3 0.0140(15) 0.0155(15) 0.0204(14) -0.0030(11) 0.0034(11) -0.0027(11)
O4 0.0123(14) 0.0161(15) 0.0147(13) 0.0019(11) 0.0022(11) 0.0044(11)
O5 0.0183(15) 0.0173(15) 0.0110(13) 0.0037(11) 0.0035(11) 0.0035(11)
O6 0.0098(14) 0.0130(15) 0.0167(13) -0.0006(11) 0.0020(10) -0.0006(10)
O7 0.0137(15) 0.0169(15) 0.0227(15) -0.0080(12) 0.0042(11) -0.0062(11)
N1 0.019(2) 0.021(2) 0.0218(18) 0.0020(15) -0.0041(14) -0.0093(15)
N2 0.0117(16) 0.0127(16) 0.0088(14) -0.0018(13) 0.0028(12) -0.0049(13)
C1 0.014(2) 0.025(2) 0.0123(18) 0.0001(16) -0.0014(15) -0.0117(17)
C2 0.020(2) 0.023(2) 0.0129(19) -0.0067(16) 0.0048(16) -0.0137(17)
C3 0.018(2) 0.015(2) 0.0180(19) -0.0031(16) 0.0104(16) -0.0076(16)
C4 0.012(2) 0.0121(19) 0.0160(18) -0.0033(15) 0.0066(15) -0.0062(15)
C5 0.013(2) 0.018(2) 0.0123(17) -0.0007(16) 0.0050(14) -0.0035(16)
C6 0.013(2) 0.014(2) 0.0162(19) 0.0001(15) 0.0040(15) -0.0028(15)
C7 0.011(2) 0.0116(19) 0.0141(18) -0.0017(15) 0.0024(14) -0.0002(15)
C8 0.012(2) 0.011(2) 0.0111(17) 0.0012(14) 0.0007(14) 0.0000(15)
C9 0.011(2) 0.013(2) 0.0129(17) -0.0034(15) -0.0022(14) -0.0046(15)
C10 0.013(2) 0.0107(19) 0.0146(18) 0.0000(15) 0.0036(15) 0.0001(15)
C11 0.0104(19) 0.012(2) 0.0098(17) 0.0002(14) 0.0018(14) -0.0031(14)
O1W 0.0149(16) 0.0191(17) 0.0313(17) 0.0011(14) 0.0037(13) 0.0020(13)

_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 2.090(3) 2_745 ?
Mn1 O3 2.158(3) . ?
Mn1 O5 2.187(3) 4_566 ?
Mn1 O4 2.205(3) . ?
Mn1 N2 2.256(3) . ?
Mn1 O6 2.293(3) . ?
Mn1 Na1 3.5313(18) 1_545 ?
Mn1 Na1 3.6342(18) 2_745 ?
Na1 O6 2.401(3) 2_755 ?
Na1 O5 2.451(3) 4_576 ?
Na1 O1W 2.474(3) . ?
Na1 O7 2.571(3) . ?
Na1 O2 2.684(3) 3_665 ?
Na1 O3 2.917(3) 1_565 ?
Na1 O1 2.963(4) 3_665 ?
Na1 Mn1 3.5313(18) 1_565 ?
Na1 Mn1 3.6342(18) 2_755 ?
O1 N1 1.231(4) . ?
O1 Na1 2.963(4) 3_665 ?
O2 N1 1.240(5) . ?
O2 Na1 2.684(3) 3_665 ?
O3 C4 1.309(5) . ?
O3 Na1 2.917(3) 1_545 ?
O4 C9 1.251(5) . ?
O5 C9 1.264(4) . ?
O5 Mn1 2.187(3) 4_565 ?
O5 Na1 2.451(3) 4_575 ?
O6 C11 1.254(4) . ?
O6 Na1 2.401(3) 2_745 ?
O7 C11 1.257(5) . ?
O7 Mn1 2.090(3) 2_755 ?
N1 C1 1.443(5) . ?
N2 C10 1.473(5) . ?
N2 C7 1.488(5) . ?
N2 C8 1.498(4) . ?
C1 C6 1.380(5) . ?
C1 C2 1.396(6) . ?
C2 C3 1.374(6) . ?
C3 C4 1.423(5) . ?
C4 C5 1.432(5) . ?
C5 C6 1.381(5) . ?
C5 C7 1.506(5) . ?
C8 C9 1.519(5) . ?
C10 C11 1.522(5) . ?

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 O3 116.55(11) 2_745 . ?
O7 Mn1 O5 98.63(10) 2_745 4_566 ?
O3 Mn1 O5 85.20(10) . 4_566 ?
O7 Mn1 O4 88.64(10) 2_745 . ?
O3 Mn1 O4 89.21(10) . . ?
O5 Mn1 O4 172.27(10) 4_566 . ?
O7 Mn1 N2 151.74(11) 2_745 . ?
O3 Mn1 N2 87.93(11) . . ?
O5 Mn1 N2 97.25(10) 4_566 . ?
O4 Mn1 N2 77.18(10) . . ?
O7 Mn1 O6 81.00(10) 2_745 . ?
O3 Mn1 O6 161.41(10) . . ?
O5 Mn1 O6 98.70(10) 4_566 . ?
O4 Mn1 O6 84.97(10) . . ?
N2 Mn1 O6 73.58(10) . . ?
O7 Mn1 Na1 85.42(8) 2_745 1_545 ?
O3 Mn1 Na1 55.56(8) . 1_545 ?
O5 Mn1 Na1 43.27(8) 4_566 1_545 ?
O4 Mn1 Na1 135.68(8) . 1_545 ?
N2 Mn1 Na1 121.72(8) . 1_545 ?
O6 Mn1 Na1 136.79(7) . 1_545 ?
O7 Mn1 Na1 43.78(8) 2_745 2_745 ?
O3 Mn1 Na1 152.29(8) . 2_745 ?
O5 Mn1 Na1 113.89(7) 4_566 2_745 ?
O4 Mn1 Na1 73.25(7) . 2_745 ?
N2 Mn1 Na1 108.14(8) . 2_745 ?
O6 Mn1 Na1 40.35(7) . 2_745 ?
Na1 Mn1 Na1 125.27(3) 1_545 2_745 ?
O6 Na1 O5 80.56(10) 2_755 4_576 ?
O6 Na1 O1W 107.12(11) 2_755 . ?
O5 Na1 O1W 96.57(11) 4_576 . ?
O6 Na1 O7 69.88(10) 2_755 . ?
O5 Na1 O7 144.73(11) 4_576 . ?
O1W Na1 O7 75.06(10) . . ?
O6 Na1 O2 142.16(11) 2_755 3_665 ?
O5 Na1 O2 112.01(11) 4_576 3_665 ?
O1W Na1 O2 106.59(11) . 3_665 ?
O7 Na1 O2 103.18(11) . 3_665 ?
O6 Na1 O3 84.80(9) 2_755 1_565 ?
O5 Na1 O3 65.79(9) 4_576 1_565 ?
O1W Na1 O3 157.33(11) . 1_565 ?
O7 Na1 O3 127.58(10) . 1_565 ?
O2 Na1 O3 70.12(9) 3_665 1_565 ?
O6 Na1 O1 150.66(12) 2_755 3_665 ?
O5 Na1 O1 73.64(10) 4_576 3_665 ?
O1W Na1 O1 89.75(11) . 3_665 ?
O7 Na1 O1 138.97(11) . 3_665 ?
O2 Na1 O1 44.54(9) 3_665 3_665 ?
O3 Na1 O1 72.12(9) 1_565 3_665 ?
O6 Na1 Mn1 61.87(7) 2_755 1_565 ?
O5 Na1 Mn1 37.70(6) 4_576 1_565 ?
O1W Na1 Mn1 131.89(9) . 1_565 ?
O7 Na1 Mn1 129.54(8) . 1_565 ?
O2 Na1 Mn1 105.64(8) 3_665 1_565 ?
O3 Na1 Mn1 37.61(6) 1_565 1_565 ?
O1 Na1 Mn1 88.93(9) 3_665 1_565 ?
O6 Na1 Mn1 38.19(7) 2_755 2_755 ?
O5 Na1 Mn1 111.33(8) 4_576 2_755 ?
O1W Na1 Mn1 81.39(8) . 2_755 ?
O7 Na1 Mn1 34.23(6) . 2_755 ?
O2 Na1 Mn1 134.50(9) 3_665 2_755 ?
O3 Na1 Mn1 117.47(7) 1_565 2_755 ?
O1 Na1 Mn1 170.22(9) 3_665 2_755 ?
Mn1 Na1 Mn1 100.06(4) 1_565 2_755 ?
N1 O1 Na1 88.9(3) . 3_665 ?
N1 O2 Na1 102.2(2) . 3_665 ?
C4 O3 Mn1 126.5(2) . . ?
C4 O3 Na1 135.4(2) . 1_545 ?
Mn1 O3 Na1 86.83(9) . 1_545 ?
C9 O4 Mn1 117.8(2) . . ?
C9 O5 Mn1 132.9(2) . 4_565 ?
C9 O5 Na1 127.7(2) . 4_575 ?
Mn1 O5 Na1 99.03(10) 4_565 4_575 ?
C11 O6 Mn1 114.2(2) . . ?
C11 O6 Na1 142.6(2) . 2_745 ?
Mn1 O6 Na1 101.46(11) . 2_745 ?
C11 O7 Mn1 121.8(2) . 2_755 ?
C11 O7 Na1 131.5(2) . . ?
Mn1 O7 Na1 102.00(11) 2_755 . ?
O1 N1 O2 121.5(4) . . ?
O1 N1 C1 118.9(4) . . ?
O2 N1 C1 119.6(3) . . ?
C10 N2 C7 109.0(3) . . ?
C10 N2 C8 109.8(3) . . ?
C7 N2 C8 112.9(3) . . ?
C10 N2 Mn1 105.5(2) . . ?
C7 N2 Mn1 109.2(2) . . ?
C8 N2 Mn1 110.1(2) . . ?
C6 C1 C2 120.8(4) . . ?
C6 C1 N1 119.2(4) . . ?
C2 C1 N1 119.9(3) . . ?
C3 C2 C1 119.3(4) . . ?
C2 C3 C4 121.7(4) . . ?
O3 C4 C3 120.3(4) . . ?
O3 C4 C5 122.5(3) . . ?
C3 C4 C5 117.2(4) . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 C7 118.7(3) . . ?
C4 C5 C7 121.1(3) . . ?
C1 C6 C5 120.8(4) . . ?
N2 C7 C5 113.1(3) . . ?
N2 C8 C9 114.5(3) . . ?
O4 C9 O5 125.1(4) . . ?
O4 C9 C8 120.1(3) . . ?
O5 C9 C8 114.9(3) . . ?
N2 C10 C11 110.6(3) . . ?
O6 C11 O7 126.3(4) . . ?
O6 C11 C10 118.0(3) . . ?
O7 C11 C10 115.6(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H2W O3 0.848(10) 2.080(16) 2.906(4) 165(4) 4_566
O1W H1W O4 0.849(10) 2.086(19) 2.900(4) 161(4) 2_755

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.114


_database_code_depnum_ccdc_archive 'CCDC 885242'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3
#TrackingRef 'Cif-040612.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H26 Mn2 N3 Na3 O20'
_chemical_formula_weight         783.27

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'
Na Na 0.0362 0.0249 '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   C2/c

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                   30.224(3)
_cell_length_b                   9.6362(9)
_cell_length_c                   19.8867(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.506(2)
_cell_angle_gamma                90.00
_cell_volume                     5712.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2238
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      23.62

_exptl_crystal_description       Rod
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3184
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_T_max  0.9410
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16293
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5031
_reflns_number_gt                3815
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0663P)^2^+1.1411P] 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         5031
_refine_ls_number_parameters     451
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1128
_refine_ls_goodness_of_fit_ref   1.042
_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 0.660973(19) 0.34272(6) 0.56998(3) 0.01707(17) Uani 1 1 d . . .
Mn2 Mn 0.645303(19) 0.53248(6) 0.41468(3) 0.01732(17) Uani 1 1 d . . .
Na1 Na 0.56753(5) 0.35697(15) 0.28847(8) 0.0195(3) Uani 1 1 d . . .
Na2 Na 0.68026(5) 0.29496(17) 0.28562(8) 0.0271(4) Uani 1 1 d . . .
Na3 Na 0.72927(6) 0.63818(18) 0.25411(9) 0.0331(4) Uani 1 1 d . . .
N1 N 0.59562(10) 0.2998(3) 0.60865(15) 0.0158(7) Uani 1 1 d . . .
N2 N 0.63334(11) 0.7668(3) 0.42859(16) 0.0182(7) Uani 1 1 d . . .
N3 N 0.49057(11) 0.8193(3) 0.59477(16) 0.0211(8) Uani 1 1 d . . .
O1 O 0.62666(9) 0.5109(3) 0.51299(13) 0.0176(6) Uani 1 1 d . . .
O2 O 0.67221(9) 0.1497(3) 0.62807(14) 0.0239(6) Uani 1 1 d . . .
O3 O 0.63716(10) -0.0379(3) 0.66029(15) 0.0313(7) Uani 1 1 d . . .
O4 O 0.66655(9) 0.4750(3) 0.66222(13) 0.0217(6) Uani 1 1 d . . .
O5 O 0.62277(9) 0.5757(3) 0.72777(13) 0.0207(6) Uani 1 1 d . . .
O6 O 0.57670(9) 0.5605(3) 0.36735(13) 0.0184(6) Uani 1 1 d . . .
O7 O 0.52061(9) 0.7091(3) 0.33743(14) 0.0234(6) Uani 1 1 d . . .
O8 O 0.67129(9) 0.6357(3) 0.33152(14) 0.0242(7) Uani 1 1 d . . .
O9 O 0.69716(11) 0.8355(3) 0.29736(16) 0.0355(8) Uani 1 1 d . . .
O10 O 0.46261(9) 0.7603(3) 0.62328(15) 0.0288(7) Uani 1 1 d . . .
O11 O 0.48890(10) 0.9441(3) 0.58291(17) 0.0333(8) Uani 1 1 d . . .
O12 O 0.72704(9) 0.3853(3) 0.55210(14) 0.0260(7) Uani 1 1 d . . .
O13 O 0.71626(9) 0.4995(3) 0.45286(14) 0.0273(7) Uani 1 1 d . . .
O14 O 0.64333(9) 0.2102(3) 0.47877(14) 0.0242(7) Uani 1 1 d . . .
O15 O 0.63857(9) 0.3220(3) 0.37864(13) 0.0202(6) Uani 1 1 d . . .
C1 C 0.59420(13) 0.5840(4) 0.53236(18) 0.0166(8) Uani 1 1 d . . .
C2 C 0.55887(12) 0.5166(4) 0.55886(18) 0.0140(8) Uani 1 1 d . . .
C3 C 0.52516(12) 0.5953(4) 0.57978(18) 0.0151(8) Uani 1 1 d . . .
H3 H 0.5019 0.5512 0.5986 0.018 Uiso 1 1 calc R . .
C4 C 0.52560(12) 0.7371(4) 0.57322(19) 0.0167(8) Uani 1 1 d . . .
C5 C 0.55940(13) 0.8043(4) 0.54588(19) 0.0193(9) Uani 1 1 d . . .
H5 H 0.5586 0.9023 0.5407 0.023 Uiso 1 1 calc R . .
C6 C 0.59366(13) 0.7298(4) 0.52643(19) 0.0166(8) Uani 1 1 d . . .
C7 C 0.55759(13) 0.3604(4) 0.5611(2) 0.0173(8) Uani 1 1 d . . .
H7A H 0.5291 0.3307 0.5750 0.021 Uiso 1 1 calc R . .
H7B H 0.5580 0.3238 0.5147 0.021 Uiso 1 1 calc R . .
C8 C 0.59179(13) 0.1483(4) 0.6099(2) 0.0222(9) Uani 1 1 d . . .
H8A H 0.5802 0.1142 0.5634 0.027 Uiso 1 1 calc R . .
H8B H 0.5701 0.1216 0.6399 0.027 Uiso 1 1 calc R . .
C9 C 0.63722(14) 0.0806(4) 0.6358(2) 0.0221(9) Uani 1 1 d . . .
C10 C 0.59934(13) 0.3585(4) 0.67811(19) 0.0186(9) Uani 1 1 d . . .
H10A H 0.6097 0.2850 0.7118 0.022 Uiso 1 1 calc R . .
H10B H 0.5693 0.3890 0.6857 0.022 Uiso 1 1 calc R . .
C11 C 0.63132(13) 0.4800(4) 0.69000(19) 0.0178(8) Uani 1 1 d . . .
C12 C 0.63204(13) 0.8022(4) 0.50048(19) 0.0189(9) Uani 1 1 d . . .
H12A H 0.6287 0.9038 0.5047 0.023 Uiso 1 1 calc R . .
H12B H 0.6607 0.7748 0.5289 0.023 Uiso 1 1 calc R . .
C13 C 0.59137(13) 0.8048(4) 0.3833(2) 0.0214(9) Uani 1 1 d . . .
H13A H 0.5990 0.8497 0.3419 0.026 Uiso 1 1 calc R . .
H13B H 0.5751 0.8738 0.4068 0.026 Uiso 1 1 calc R . .
C14 C 0.56024(13) 0.6821(4) 0.36165(19) 0.0193(9) Uani 1 1 d . . .
C15 C 0.67211(14) 0.8318(4) 0.4061(2) 0.0257(10) Uani 1 1 d . . .
H15A H 0.6989 0.8204 0.4418 0.031 Uiso 1 1 calc R . .
H15B H 0.6665 0.9324 0.3991 0.031 Uiso 1 1 calc R . .
C16 C 0.68072(14) 0.7655(5) 0.3397(2) 0.0271(10) Uani 1 1 d . . .
C17 C 0.73993(14) 0.4371(4) 0.5011(2) 0.0274(10) Uani 1 1 d . . .
H17 H 0.7709 0.4280 0.4986 0.033 Uiso 1 1 calc R . .
C18 C 0.63527(13) 0.2167(4) 0.4158(2) 0.0210(9) Uani 1 1 d . . .
H18 H 0.6255 0.1332 0.3926 0.025 Uiso 1 1 calc R . .
O1W O 0.74318(10) 0.4384(3) 0.32216(16) 0.0310(7) Uani 1 1 d D . .
H1X H 0.7695(6) 0.404(4) 0.3270(17) 0.037 Uiso 1 1 d D . .
H1Y H 0.7359(12) 0.456(5) 0.3608(9) 0.037 Uiso 1 1 d D . .
O2W O 0.72023(10) 0.1014(3) 0.32122(14) 0.0253(7) Uani 1 1 d D . .
H2X H 0.7100(12) 0.0192(16) 0.3155(17) 0.030 Uiso 1 1 d D . .
H2Y H 0.7357(12) 0.111(3) 0.3608(9) 0.030 Uiso 1 1 d D . .
O3W O 0.57039(13) 0.1367(3) 0.24022(19) 0.0445(9) Uani 1 1 d D . .
H3X H 0.5556(11) 0.074(3) 0.257(2) 0.053 Uiso 1 1 d D . .
H3Y H 0.5872(14) 0.100(3) 0.215(2) 0.050(16) Uiso 1 1 d D . .
O4W O 0.5000 0.4836(4) 0.2500 0.0227(9) Uani 1 2 d SD . .
H4X H 0.494(4) 0.508(5) 0.2084(8) 0.027 Uiso 0.50 1 d PD . .
H4Y H 0.502(4) 0.554(3) 0.276(2) 0.027 Uiso 0.50 1 d PD . .
O5W O 0.70281(9) 0.2409(3) 0.17735(16) 0.0293(7) Uani 1 1 d D . .
H5X H 0.6801(7) 0.188(3) 0.172(2) 0.035 Uiso 1 1 d D . .
H5Y H 0.6958(11) 0.3209(18) 0.161(2) 0.035 Uiso 1 1 d D . .
O6W O 0.5000 0.9384(4) 0.2500 0.0313(10) Uani 1 2 d SD . .
H6X H 0.5052(17) 0.888(4) 0.2855(14) 0.038 Uiso 1 1 d D . .

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 0.0184(3) 0.0202(3) 0.0132(3) -0.0002(2) 0.0045(2) 0.0026(2)
Mn2 0.0182(3) 0.0189(3) 0.0157(3) -0.0007(2) 0.0055(2) 0.0011(2)
Na1 0.0186(8) 0.0203(8) 0.0204(8) 0.0020(6) 0.0051(7) -0.0006(6)
Na2 0.0248(9) 0.0360(10) 0.0217(9) 0.0039(7) 0.0074(7) 0.0070(7)
Na3 0.0332(10) 0.0365(11) 0.0310(10) -0.0007(8) 0.0097(8) 0.0020(8)
N1 0.0187(17) 0.0139(16) 0.0144(16) -0.0011(13) 0.0016(13) 0.0009(13)
N2 0.0222(18) 0.0183(18) 0.0156(17) -0.0007(14) 0.0073(14) -0.0059(13)
N3 0.026(2) 0.0194(19) 0.0191(18) -0.0007(15) 0.0071(15) 0.0017(15)
O1 0.0185(15) 0.0202(15) 0.0157(14) -0.0009(11) 0.0075(11) 0.0026(11)
O2 0.0260(17) 0.0259(16) 0.0196(15) 0.0041(12) 0.0033(12) 0.0057(12)
O3 0.0311(18) 0.0236(17) 0.0375(18) 0.0042(14) 0.0009(15) 0.0024(13)
O4 0.0227(16) 0.0241(15) 0.0201(15) -0.0043(12) 0.0088(12) -0.0033(12)
O5 0.0218(15) 0.0224(15) 0.0191(14) -0.0068(12) 0.0068(12) -0.0016(12)
O6 0.0202(15) 0.0144(15) 0.0207(14) 0.0006(11) 0.0034(12) 0.0005(11)
O7 0.0203(16) 0.0219(15) 0.0275(16) 0.0017(12) 0.0021(13) 0.0031(12)
O8 0.0262(16) 0.0275(17) 0.0203(15) 0.0007(12) 0.0079(13) -0.0033(12)
O9 0.045(2) 0.0306(18) 0.0340(18) 0.0016(15) 0.0154(16) -0.0045(15)
O10 0.0246(16) 0.0290(17) 0.0374(18) 0.0068(14) 0.0189(14) -0.0005(13)
O11 0.0346(19) 0.0185(17) 0.053(2) 0.0054(15) 0.0245(16) 0.0068(13)
O12 0.0243(16) 0.0364(18) 0.0178(15) 0.0056(13) 0.0053(13) 0.0000(13)
O13 0.0189(16) 0.0406(18) 0.0220(16) 0.0060(13) 0.0022(13) 0.0038(13)
O14 0.0309(17) 0.0232(16) 0.0181(15) -0.0001(12) 0.0031(13) 0.0039(12)
O15 0.0278(16) 0.0171(15) 0.0176(14) 0.0025(12) 0.0100(12) 0.0056(11)
C1 0.017(2) 0.022(2) 0.0112(19) -0.0006(16) 0.0020(16) 0.0017(16)
C2 0.0125(19) 0.017(2) 0.0122(18) -0.0006(15) 0.0010(15) -0.0016(15)
C3 0.014(2) 0.018(2) 0.0115(18) 0.0014(15) -0.0013(15) -0.0039(15)
C4 0.015(2) 0.021(2) 0.0154(19) -0.0023(16) 0.0062(16) 0.0006(15)
C5 0.024(2) 0.018(2) 0.017(2) -0.0035(16) 0.0053(17) -0.0016(16)
C6 0.019(2) 0.018(2) 0.0138(19) -0.0014(16) 0.0060(16) -0.0041(16)
C7 0.016(2) 0.018(2) 0.017(2) 0.0011(16) 0.0013(16) -0.0010(15)
C8 0.022(2) 0.019(2) 0.024(2) -0.0021(17) -0.0005(18) -0.0006(16)
C9 0.028(2) 0.021(2) 0.016(2) -0.0037(18) 0.0012(18) 0.0003(18)
C10 0.020(2) 0.021(2) 0.015(2) -0.0017(16) 0.0061(16) -0.0023(16)
C11 0.020(2) 0.021(2) 0.0127(19) 0.0011(17) 0.0032(16) 0.0025(16)
C12 0.025(2) 0.017(2) 0.017(2) -0.0043(16) 0.0082(17) -0.0038(16)
C13 0.024(2) 0.019(2) 0.022(2) 0.0005(17) 0.0082(18) 0.0016(17)
C14 0.023(2) 0.022(2) 0.0138(19) 0.0014(17) 0.0083(17) 0.0000(17)
C15 0.022(2) 0.027(2) 0.029(2) -0.0012(19) 0.0047(19) -0.0033(18)
C16 0.024(2) 0.032(3) 0.025(2) 0.002(2) 0.0063(19) -0.0012(19)
C17 0.021(2) 0.035(3) 0.026(2) -0.004(2) 0.003(2) -0.0023(19)
C18 0.022(2) 0.023(2) 0.019(2) -0.0031(18) 0.0055(17) 0.0056(17)
O1W 0.0226(17) 0.0332(18) 0.0380(19) 0.0038(15) 0.0071(14) 0.0062(13)
O2W 0.0264(17) 0.0266(16) 0.0227(16) 0.0041(13) 0.0033(13) -0.0017(13)
O3W 0.062(3) 0.0298(19) 0.050(2) -0.0109(16) 0.035(2) -0.0116(17)
O4W 0.023(2) 0.024(2) 0.020(2) 0.000 0.0021(19) 0.000
O5W 0.0284(18) 0.0249(17) 0.0344(18) -0.0029(14) 0.0051(14) -0.0016(13)
O6W 0.043(3) 0.023(3) 0.027(2) 0.000 0.004(2) 0.000

_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 O12 2.125(3) . ?
Mn1 O1 2.144(3) . ?
Mn1 O2 2.186(3) . ?
Mn1 O14 2.210(3) . ?
Mn1 O4 2.217(3) . ?
Mn1 N1 2.273(3) . ?
Mn2 O1 2.132(2) . ?
Mn2 O6 2.148(3) . ?
Mn2 O15 2.149(3) . ?
Mn2 O13 2.177(3) . ?
Mn2 O8 2.184(3) . ?
Mn2 N2 2.310(3) . ?
Mn2 Na1 3.5688(16) . ?
Mn2 Na2 3.7200(17) . ?
Na1 O5 2.309(3) 6_565 ?
Na1 O3W 2.337(3) . ?
Na1 O10 2.391(3) 5_666 ?
Na1 O4W 2.393(2) . ?
Na1 O6 2.498(3) . ?
Na1 O15 2.582(3) . ?
Na1 Na2 3.469(2) . ?
Na1 Na1 4.116(3) 2_655 ?
Na2 O2W 2.271(3) . ?
Na2 O5 2.288(3) 6_565 ?
Na2 O1W 2.366(4) . ?
Na2 O15 2.418(3) . ?
Na2 O5W 2.420(3) . ?
Na2 C11 3.095(4) 6_565 ?
Na2 Na3 3.331(2) 4_645 ?
Na2 Na3 3.719(2) . ?
Na3 O2W 2.336(3) 4_655 ?
Na3 O1W 2.351(3) . ?
Na3 O9 2.361(3) . ?
Na3 O5W 2.475(3) 4_655 ?
Na3 O8 2.517(3) . ?
Na3 O4 2.642(3) 6_565 ?
Na3 C16 2.717(4) . ?
Na3 Na2 3.331(2) 4_655 ?
N1 C8 1.464(5) . ?
N1 C10 1.480(5) . ?
N1 C7 1.483(5) . ?
N2 C15 1.462(5) . ?
N2 C13 1.476(5) . ?
N2 C12 1.477(5) . ?
N3 O11 1.225(4) . ?
N3 O10 1.232(4) . ?
N3 C4 1.443(5) . ?
O1 C1 1.316(4) . ?
O2 C9 1.281(5) . ?
O3 C9 1.241(5) . ?
O4 C11 1.279(4) . ?
O4 Na3 2.642(3) 6_566 ?
O5 C11 1.243(4) . ?
O5 Na2 2.288(3) 6_566 ?
O5 Na1 2.309(3) 6_566 ?
O6 C14 1.271(4) . ?
O7 C14 1.243(5) . ?
O8 C16 1.288(5) . ?
O9 C16 1.245(5) . ?
O10 Na1 2.391(3) 5_666 ?
O12 C17 1.249(5) . ?
O13 C17 1.252(5) . ?
O14 C18 1.237(5) . ?
O15 C18 1.269(5) . ?
C1 C6 1.410(5) . ?
C1 C2 1.423(5) . ?
C2 C3 1.388(5) . ?
C2 C7 1.506(5) . ?
C3 C4 1.374(5) . ?
C4 C5 1.394(5) . ?
C5 C6 1.367(5) . ?
C6 C12 1.515(5) . ?
C8 C9 1.531(6) . ?
C10 C11 1.512(5) . ?
C11 Na2 3.095(4) 6_566 ?
C13 C14 1.528(5) . ?
C15 C16 1.527(6) . ?
O2W Na3 2.336(3) 4_645 ?
O4W Na1 2.393(2) 2_655 ?
O5W Na3 2.475(3) 4_645 ?

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
O12 Mn1 O1 98.70(10) . . ?
O12 Mn1 O2 100.63(11) . . ?
O1 Mn1 O2 160.33(10) . . ?
O12 Mn1 O14 94.60(11) . . ?
O1 Mn1 O14 88.44(10) . . ?
O2 Mn1 O14 86.43(10) . . ?
O12 Mn1 O4 94.72(10) . . ?
O1 Mn1 O4 88.09(10) . . ?
O2 Mn1 O4 93.90(10) . . ?
O14 Mn1 O4 170.45(10) . . ?
O12 Mn1 N1 170.00(11) . . ?
O1 Mn1 N1 86.84(10) . . ?
O2 Mn1 N1 74.58(11) . . ?
O14 Mn1 N1 93.85(11) . . ?
O4 Mn1 N1 77.07(10) . . ?
O1 Mn2 O6 91.83(10) . . ?
O1 Mn2 O15 100.89(10) . . ?
O6 Mn2 O15 86.63(10) . . ?
O1 Mn2 O13 93.45(10) . . ?
O6 Mn2 O13 174.46(10) . . ?
O15 Mn2 O13 90.70(11) . . ?
O1 Mn2 O8 157.10(10) . . ?
O6 Mn2 O8 93.02(10) . . ?
O15 Mn2 O8 101.73(10) . . ?
O13 Mn2 O8 82.75(11) . . ?
O1 Mn2 N2 85.13(10) . . ?
O6 Mn2 N2 76.74(11) . . ?
O15 Mn2 N2 162.54(11) . . ?
O13 Mn2 N2 105.39(12) . . ?
O8 Mn2 N2 74.26(10) . . ?
O1 Mn2 Na1 110.83(8) . . ?
O6 Mn2 Na1 43.57(7) . . ?
O15 Mn2 Na1 45.84(8) . . ?
O13 Mn2 Na1 132.28(8) . . ?
O8 Mn2 Na1 87.75(8) . . ?
N2 Mn2 Na1 116.70(9) . . ?
O1 Mn2 Na2 136.12(7) . . ?
O6 Mn2 Na2 97.98(7) . . ?
O15 Mn2 Na2 37.95(7) . . ?
O13 Mn2 Na2 77.01(8) . . ?
O8 Mn2 Na2 65.11(8) . . ?
N2 Mn2 Na2 138.75(8) . . ?
Na1 Mn2 Na2 56.79(4) . . ?
O5 Na1 O3W 87.81(11) 6_565 . ?
O5 Na1 O10 155.89(12) 6_565 5_666 ?
O3W Na1 O10 85.21(12) . 5_666 ?
O5 Na1 O4W 109.98(10) 6_565 . ?
O3W Na1 O4W 114.79(14) . . ?
O10 Na1 O4W 93.87(9) 5_666 . ?
O5 Na1 O6 95.32(10) 6_565 . ?
O3W Na1 O6 164.40(14) . . ?
O10 Na1 O6 85.78(10) 5_666 . ?
O4W Na1 O6 78.50(10) . . ?
O5 Na1 O15 79.02(10) 6_565 . ?
O3W Na1 O15 94.81(13) . . ?
O10 Na1 O15 78.61(10) 5_666 . ?
O4W Na1 O15 148.89(10) . . ?
O6 Na1 O15 70.91(9) . . ?
O5 Na1 Na2 40.79(7) 6_565 . ?
O3W Na1 Na2 74.56(10) . . ?
O10 Na1 Na2 115.15(9) 5_666 . ?
O4W Na1 Na2 150.57(8) . . ?
O6 Na1 Na2 97.94(8) . . ?
O15 Na1 Na2 44.16(6) . . ?
O5 Na1 Mn2 77.60(8) 6_565 . ?
O3W Na1 Mn2 130.88(12) . . ?
O10 Na1 Mn2 89.68(9) 5_666 . ?
O4W Na1 Mn2 114.28(8) . . ?
O6 Na1 Mn2 36.33(6) . . ?
O15 Na1 Mn2 36.66(6) . . ?
Na2 Na1 Mn2 63.80(4) . . ?
O5 Na1 Na1 124.33(10) 6_565 2_655 ?
O3W Na1 Na1 87.08(11) . 2_655 ?
O10 Na1 Na1 78.35(9) 5_666 2_655 ?
O4W Na1 Na1 30.66(9) . 2_655 ?
O6 Na1 Na1 103.52(7) . 2_655 ?
O15 Na1 Na1 156.64(9) . 2_655 ?
Na2 Na1 Na1 155.56(6) . 2_655 ?
Mn2 Na1 Na1 139.38(4) . 2_655 ?
O2W Na2 O5 157.64(13) . 6_565 ?
O2W Na2 O1W 91.44(12) . . ?
O5 Na2 O1W 109.95(12) 6_565 . ?
O2W Na2 O15 99.65(11) . . ?
O5 Na2 O15 82.96(10) 6_565 . ?
O1W Na2 O15 101.29(12) . . ?
O2W Na2 O5W 83.52(11) . . ?
O5 Na2 O5W 88.40(11) 6_565 . ?
O1W Na2 O5W 93.95(11) . . ?
O15 Na2 O5W 164.31(12) . . ?
O2W Na2 C11 160.52(12) . 6_565 ?
O5 Na2 C11 20.48(9) 6_565 6_565 ?
O1W Na2 C11 93.30(11) . 6_565 ?
O15 Na2 C11 97.92(10) . 6_565 ?
O5W Na2 C11 77.32(11) . 6_565 ?
O2W Na2 Na3 44.46(8) . 4_645 ?
O5 Na2 Na3 135.46(9) 6_565 4_645 ?
O1W Na2 Na3 71.84(9) . 4_645 ?
O15 Na2 Na3 141.46(9) . 4_645 ?
O5W Na2 Na3 47.82(8) . 4_645 ?
C11 Na2 Na3 119.99(9) 6_565 4_645 ?
O2W Na2 Na1 127.56(10) . . ?
O5 Na2 Na1 41.24(7) 6_565 . ?
O1W Na2 Na1 129.50(10) . . ?
O15 Na2 Na1 48.06(7) . . ?
O5W Na2 Na1 118.25(9) . . ?
C11 Na2 Na1 61.20(8) 6_565 . ?
Na3 Na2 Na1 158.27(7) 4_645 . ?
O2W Na2 Na3 125.23(10) . . ?
O5 Na2 Na3 73.82(8) 6_565 . ?
O1W Na2 Na3 37.81(8) . . ?
O15 Na2 Na3 107.77(8) . . ?
O5W Na2 Na3 82.13(8) . . ?
C11 Na2 Na3 55.70(8) 6_565 . ?
Na3 Na2 Na3 89.89(4) 4_645 . ?
Na1 Na2 Na3 105.62(5) . . ?
O2W Na2 Mn2 119.17(9) . . ?
O5 Na2 Mn2 74.52(8) 6_565 . ?
O1W Na2 Mn2 74.58(8) . . ?
O15 Na2 Mn2 33.13(7) . . ?
O5W Na2 Mn2 154.18(9) . . ?
C11 Na2 Mn2 80.29(8) 6_565 . ?
Na3 Na2 Mn2 141.31(6) 4_645 . ?
Na1 Na2 Mn2 59.41(4) . . ?
Na3 Na2 Mn2 74.66(4) . . ?
O2W Na3 O1W 99.85(12) 4_655 . ?
O2W Na3 O9 135.04(13) 4_655 . ?
O1W Na3 O9 119.67(13) . . ?
O2W Na3 O5W 81.00(11) 4_655 4_655 ?
O1W Na3 O5W 87.55(12) . 4_655 ?
O9 Na3 O5W 80.26(12) . 4_655 ?
O2W Na3 O8 170.34(13) 4_655 . ?
O1W Na3 O8 73.53(11) . . ?
O9 Na3 O8 54.20(10) . . ?
O5W Na3 O8 105.36(11) 4_655 . ?
O2W Na3 O4 87.93(10) 4_655 6_565 ?
O1W Na3 O4 95.72(11) . 6_565 ?
O9 Na3 O4 107.06(12) . 6_565 ?
O5W Na3 O4 168.85(11) 4_655 6_565 ?
O8 Na3 O4 85.78(10) . 6_565 ?
O2W Na3 C16 161.49(14) 4_655 . ?
O1W Na3 C16 94.17(13) . . ?
O9 Na3 C16 27.24(11) . . ?
O5W Na3 C16 87.64(13) 4_655 . ?
O8 Na3 C16 28.15(11) . . ?
O4 Na3 C16 102.70(12) 6_565 . ?
O2W Na3 Na2 42.93(8) 4_655 4_655 ?
O1W Na3 Na2 115.61(10) . 4_655 ?
O9 Na3 Na2 97.13(10) . 4_655 ?
O5W Na3 Na2 46.43(8) 4_655 4_655 ?
O8 Na3 Na2 146.23(10) . 4_655 ?
O4 Na3 Na2 123.14(8) 6_565 4_655 ?
C16 Na3 Na2 119.55(11) . 4_655 ?
O2W Na3 Na2 107.07(9) 4_655 . ?
O1W Na3 Na2 38.10(8) . . ?
O9 Na3 Na2 117.11(9) . . ?
O5W Na3 Na2 125.45(9) 4_655 . ?
O8 Na3 Na2 63.35(8) . . ?
O4 Na3 Na2 59.27(7) 6_565 . ?
C16 Na3 Na2 91.41(10) . . ?
Na2 Na3 Na2 143.96(6) 4_655 . ?
C8 N1 C10 111.1(3) . . ?
C8 N1 C7 110.4(3) . . ?
C10 N1 C7 112.1(3) . . ?
C8 N1 Mn1 105.2(2) . . ?
C10 N1 Mn1 108.1(2) . . ?
C7 N1 Mn1 109.7(2) . . ?
C15 N2 C13 111.0(3) . . ?
C15 N2 C12 110.3(3) . . ?
C13 N2 C12 112.1(3) . . ?
C15 N2 Mn2 103.5(2) . . ?
C13 N2 Mn2 107.8(2) . . ?
C12 N2 Mn2 111.8(2) . . ?
O11 N3 O10 122.1(3) . . ?
O11 N3 C4 119.4(3) . . ?
O10 N3 C4 118.5(3) . . ?
C1 O1 Mn2 122.6(2) . . ?
C1 O1 Mn1 124.7(2) . . ?
Mn2 O1 Mn1 112.35(11) . . ?
C9 O2 Mn1 116.6(3) . . ?
C11 O4 Mn1 115.1(2) . . ?
C11 O4 Na3 105.7(2) . 6_566 ?
Mn1 O4 Na3 106.41(11) . 6_566 ?
C11 O5 Na2 119.4(2) . 6_566 ?
C11 O5 Na1 139.9(3) . 6_566 ?
Na2 O5 Na1 97.97(11) 6_566 6_566 ?
C14 O6 Mn2 119.4(2) . . ?
C14 O6 Na1 131.8(2) . . ?
Mn2 O6 Na1 100.10(10) . . ?
C16 O8 Mn2 116.5(2) . . ?
C16 O8 Na3 84.6(2) . . ?
Mn2 O8 Na3 147.29(14) . . ?
C16 O9 Na3 92.5(3) . . ?
N3 O10 Na1 158.4(3) . 5_666 ?
C17 O12 Mn1 129.8(3) . . ?
C17 O13 Mn2 138.0(3) . . ?
C18 O14 Mn1 141.4(3) . . ?
C18 O15 Mn2 124.9(2) . . ?
C18 O15 Na2 117.4(2) . . ?
Mn2 O15 Na2 108.93(11) . . ?
C18 O15 Na1 111.9(2) . . ?
Mn2 O15 Na1 97.50(10) . . ?
Na2 O15 Na1 87.79(10) . . ?
O1 C1 C6 120.5(3) . . ?
O1 C1 C2 120.4(3) . . ?
C6 C1 C2 119.1(3) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 C7 120.9(3) . . ?
C1 C2 C7 119.4(3) . . ?
C4 C3 C2 119.7(3) . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 N3 119.9(3) . . ?
C5 C4 N3 118.8(3) . . ?
C6 C5 C4 120.3(4) . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 C12 120.8(3) . . ?
C1 C6 C12 119.2(3) . . ?
N1 C7 C2 113.0(3) . . ?
N1 C8 C9 111.2(3) . . ?
O3 C9 O2 125.5(4) . . ?
O3 C9 C8 117.7(4) . . ?
O2 C9 C8 116.7(4) . . ?
N1 C10 C11 113.0(3) . . ?
O5 C11 O4 124.0(4) . . ?
O5 C11 C10 118.5(3) . . ?
O4 C11 C10 117.4(3) . . ?
O5 C11 Na2 40.09(18) . 6_566 ?
O4 C11 Na2 86.8(2) . 6_566 ?
C10 C11 Na2 150.1(3) . 6_566 ?
N2 C12 C6 111.6(3) . . ?
N2 C13 C14 114.0(3) . . ?
O7 C14 O6 124.5(4) . . ?
O7 C14 C13 117.1(3) . . ?
O6 C14 C13 118.3(4) . . ?
N2 C15 C16 110.1(3) . . ?
O9 C16 O8 123.0(4) . . ?
O9 C16 C15 120.2(4) . . ?
O8 C16 C15 116.8(4) . . ?
O9 C16 Na3 60.2(2) . . ?
O8 C16 Na3 67.2(2) . . ?
C15 C16 Na3 156.6(3) . . ?
O12 C17 O13 126.8(4) . . ?
O14 C18 O15 127.5(4) . . ?
Na3 O1W Na2 104.08(13) . . ?
Na2 O2W Na3 92.61(11) . 4_645 ?
Na1 O4W Na1 118.67(17) . 2_655 ?
Na2 O5W Na3 85.75(11) . 4_645 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1X O2 0.852(5) 1.911(15) 2.721(4) 158(3) 7_656
O1W H1Y O13 0.851(5) 2.059(6) 2.909(4) 178(3) .
O2W H2Y O12 0.852(5) 1.903(8) 2.753(4) 175(4) 7_656
O3W H3X O6W 0.852(5) 2.12(2) 2.890(4) 150(4) 1_545
O3W H3Y O3 0.851(5) 2.087(10) 2.927(4) 169(4) 6
O4W H4X O7 0.850(5) 2.16(4) 2.789(4) 131(4) 2_655
O4W H4X O6 0.850(5) 2.47(8) 3.096(3) 132(9) 2_655
O4W H4Y O7 0.850(5) 1.95(2) 2.789(4) 169(11) .
O4W H4Y O6 0.850(5) 2.64(9) 3.096(3) 115(7) .
O5W H5X O3 0.849(5) 1.929(9) 2.767(4) 169(3) 6
O5W H5Y O4 0.851(5) 2.16(2) 2.946(4) 154(4) 6_565
O6W H6X O7 0.849(5) 2.025(19) 2.817(4) 155(4) .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.092
_database_code_depnum_ccdc_archive 'CCDC 885186'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4
#TrackingRef 'Cif-040612.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H8 Mn O8'
_chemical_formula_weight         263.06

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   6.0017(7)
_cell_length_b                   10.4430(12)
_cell_length_c                   13.5101(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     846.76(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3015
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.19

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7023
_exptl_absorpt_correction_T_max  0.8576
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6007
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         27.49
_reflns_number_total             1938
_reflns_number_gt                1875
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0297P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(16)
_refine_ls_number_reflns         1938
_refine_ls_number_parameters     146
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn -0.09213(5) 0.83176(3) 0.55127(2) 0.00939(9) Uani 1 1 d . . .
O1 O 0.0404(2) 0.99899(14) 0.62028(10) 0.0113(3) Uani 1 1 d D . .
H1O H -0.011(4) 1.0682(15) 0.6424(16) 0.014 Uiso 1 1 d D . .
O2 O 0.0364(2) 0.73475(14) 0.68388(10) 0.0117(3) Uani 1 1 d . . .
O3 O 0.1157(3) 0.72499(14) 0.84386(10) 0.0132(3) Uani 1 1 d . . .
O4 O 0.2807(2) 0.83617(15) 0.52067(10) 0.0108(3) Uani 1 1 d . . .
O5 O 0.5855(3) 0.87002(14) 0.61196(10) 0.0135(3) Uani 1 1 d . . .
O6 O 0.3995(3) 1.12841(14) 0.50275(11) 0.0195(3) Uani 1 1 d . . .
H6 H 0.3809 1.1792 0.4552 0.029 Uiso 1 1 calc R . .
O7 O 0.3657(3) 1.30598(14) 0.59205(12) 0.0182(4) Uani 1 1 d . . .
O8 O -0.1687(3) 0.93376(15) 0.41632(11) 0.0166(3) Uani 1 1 d D . .
H8A H -0.268(3) 0.902(2) 0.3793(16) 0.020 Uiso 1 1 d D . .
H8B H -0.174(4) 1.0144(10) 0.416(2) 0.020 Uiso 1 1 d D . .
C1 C 0.1184(3) 0.78225(19) 0.76202(14) 0.0109(4) Uani 1 1 d . . .
C2 C 0.2327(4) 0.9119(2) 0.76181(14) 0.0120(4) Uani 1 1 d . . .
H2A H 0.3835 0.9012 0.7903 0.014 Uiso 1 1 calc R . .
H2B H 0.1486 0.9696 0.8064 0.014 Uiso 1 1 calc R . .
C3 C 0.2562(3) 0.97834(19) 0.66149(15) 0.0099(4) Uani 1 1 d . . .
C4 C 0.3861(3) 0.88937(18) 0.59124(14) 0.0096(4) Uani 1 1 d . . .
C5 C 0.3802(3) 1.10503(19) 0.67602(14) 0.0110(4) Uani 1 1 d . . .
H5A H 0.3111 1.1518 0.7319 0.013 Uiso 1 1 calc R . .
H5B H 0.5364 1.0861 0.6945 0.013 Uiso 1 1 calc R . .
C6 C 0.3804(3) 1.1908(2) 0.58631(15) 0.0124(4) Uani 1 1 d . . .

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 0.00827(14) 0.00951(14) 0.01039(13) -0.00152(13) -0.00083(12) -0.00004(14)
O1 0.0091(7) 0.0097(7) 0.0151(7) -0.0043(6) -0.0023(5) 0.0017(6)
O2 0.0126(7) 0.0114(7) 0.0112(7) -0.0011(6) -0.0003(5) -0.0009(6)
O3 0.0179(7) 0.0119(7) 0.0099(6) 0.0020(6) -0.0004(6) -0.0032(7)
O4 0.0116(7) 0.0091(7) 0.0118(6) -0.0021(6) 0.0007(5) -0.0002(6)
O5 0.0091(6) 0.0165(7) 0.0150(7) -0.0024(6) 0.0005(6) 0.0013(6)
O6 0.0338(9) 0.0137(7) 0.0109(7) 0.0023(6) 0.0011(8) -0.0030(8)
O7 0.0235(9) 0.0101(7) 0.0209(7) 0.0018(6) -0.0023(6) 0.0007(6)
O8 0.0220(8) 0.0101(7) 0.0176(7) 0.0008(7) -0.0045(6) -0.0021(7)
C1 0.0092(9) 0.0102(9) 0.0134(9) -0.0011(8) 0.0030(8) 0.0020(8)
C2 0.0148(10) 0.0123(10) 0.0089(8) -0.0013(8) 0.0019(8) -0.0016(8)
C3 0.0099(9) 0.0092(10) 0.0105(8) -0.0007(8) -0.0005(7) -0.0004(8)
C4 0.0108(9) 0.0064(8) 0.0117(9) 0.0018(7) 0.0013(9) -0.0016(8)
C5 0.0122(10) 0.0102(9) 0.0107(9) -0.0003(8) -0.0008(8) -0.0021(8)
C6 0.0078(9) 0.0136(10) 0.0158(9) 0.0008(8) -0.0025(8) -0.0028(8)

_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 O1 2.1334(15) . ?
Mn1 O5 2.1392(16) 1_455 ?
Mn1 O4 2.1454(15) 2_466 ?
Mn1 O8 2.1610(16) . ?
Mn1 O2 2.1980(14) . ?
Mn1 O4 2.2757(15) . ?
O1 C3 1.426(3) . ?
O2 C1 1.266(2) . ?
O3 C1 1.257(2) . ?
O4 C4 1.272(2) . ?
O4 Mn1 2.1455(15) 2_566 ?
O5 C4 1.245(3) . ?
O5 Mn1 2.1392(16) 1_655 ?
O6 C6 1.309(3) . ?
O7 C6 1.208(3) . ?
C1 C2 1.518(3) . ?
C2 C3 1.529(3) . ?
C3 C5 1.530(3) . ?
C3 C4 1.540(3) . ?
C5 C6 1.507(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
O1 Mn1 O5 90.96(5) . 1_455 ?
O1 Mn1 O4 178.66(6) . 2_466 ?
O5 Mn1 O4 90.25(6) 1_455 2_466 ?
O1 Mn1 O8 92.55(6) . . ?
O5 Mn1 O8 92.23(6) 1_455 . ?
O4 Mn1 O8 86.85(6) 2_466 . ?
O1 Mn1 O2 83.70(5) . . ?
O5 Mn1 O2 95.23(5) 1_455 . ?
O4 Mn1 O2 96.74(5) 2_466 . ?
O8 Mn1 O2 171.70(6) . . ?
O1 Mn1 O4 72.32(6) . . ?
O5 Mn1 O4 162.78(5) 1_455 . ?
O4 Mn1 O4 106.50(4) 2_466 . ?
O8 Mn1 O4 92.63(6) . . ?
O2 Mn1 O4 79.19(5) . . ?
C3 O1 Mn1 112.67(12) . . ?
C1 O2 Mn1 129.46(13) . . ?
C4 O4 Mn1 121.29(13) . 2_566 ?
C4 O4 Mn1 111.22(13) . . ?
Mn1 O4 Mn1 114.56(7) 2_566 . ?
C4 O5 Mn1 144.41(13) . 1_655 ?
O3 C1 O2 122.81(19) . . ?
O3 C1 C2 115.60(18) . . ?
O2 C1 C2 121.58(18) . . ?
C1 C2 C3 116.62(17) . . ?
O1 C3 C2 109.30(17) . . ?
O1 C3 C5 111.15(16) . . ?
C2 C3 C5 108.87(16) . . ?
O1 C3 C4 108.08(15) . . ?
C2 C3 C4 108.63(16) . . ?
C5 C3 C4 110.76(17) . . ?
O5 C4 O4 125.15(18) . . ?
O5 C4 C3 116.47(17) . . ?
O4 C4 C3 118.26(18) . . ?
C6 C5 C3 114.28(16) . . ?
O7 C6 O6 123.9(2) . . ?
O7 C6 C5 122.69(19) . . ?
O6 C6 C5 113.43(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8B O7 0.842(10) 1.895(11) 2.728(2) 170(3) 2_476
O8 H8A O2 0.843(10) 2.040(14) 2.839(2) 158(2) 2_466
O6 H6 O3 0.84 1.81 2.638(2) 169.8 4_574
O1 H1O O3 0.841(10) 1.763(12) 2.585(2) 165(2) 3_556

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.065


#===END



_database_code_depnum_ccdc_archive 'CCDC 885187'