# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#
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#                                CCDC 
# 
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# 
#  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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_compound1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H43 Co3 N2 Na5 O28'
_chemical_formula_weight         1507.68

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'
Co Co 0.3494 0.9721 '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           Orthorhombic
_symmetry_space_group_name_H-M   'Fddd '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   25.655(5)
_cell_length_b                   28.561(6)
_cell_length_c                   32.001(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     23448(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12240
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7591
_exptl_absorpt_correction_T_max  0.7931
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38182
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         24.99
_reflns_number_total             5024
_reflns_number_gt                3952
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1584P)²+143.3044P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.00016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5024
_refine_ls_number_parameters     442
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.2367
_refine_ls_wR_factor_gt          0.2172
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002

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
Co1 Co 0.75733(3) 0.12975(2) -0.21550(2) 0.0378(3) Uani 1 1 d . . .
Co2 Co 0.8750 0.3750 -0.24309(3) 0.0497(4) Uani 1 2 d S . .
Na1 Na 1.01161(7) 0.15061(9) -0.19924(7) 0.0496(6) Uani 1 1 d . . .
Na2 Na 0.8750 0.3750 -0.1250 0.0598(13) Uani 1 4 d S . .
Na3 Na 0.6250 0.1250 -0.3750 0.0434(11) Uani 1 4 d S . .
Na4 Na 0.8750 -0.1250 -0.24466(10) 0.0446(8) Uani 1 2 d S . .
Na5 Na 0.6250 0.1250 -0.13579(6) 0.0080(4) Uani 1 2 d SU . .
O1 O 0.7408(2) 0.18995(15) -0.19183(15) 0.0625(12) Uani 1 1 d . . .
O1W O 0.8750 0.5432(4) -0.1250 0.121(4) Uani 1 2 d S . .
O2 O 0.7144(2) 0.17374(16) -0.12778(16) 0.0668(14) Uani 1 1 d . . .
O3 O 0.7911(5) 0.3510(2) -0.2324(2) 0.173(5) Uani 1 1 d . . .
O4 O 0.8217(3) 0.3870(4) -0.1825(3) 0.150(4) Uani 1 1 d . . .
O5 O 0.83279(16) 0.12327(13) -0.21014(12) 0.0440(9) Uani 1 1 d . . .
O6 O 0.91509(17) 0.14546(19) -0.21778(17) 0.0662(14) Uani 1 1 d . . .
O7 O 0.8889(2) 0.31537(16) -0.27272(16) 0.0697(14) Uani 1 1 d . . .
O8 O 0.83065(18) 0.32669(14) -0.32363(13) 0.0525(10) Uani 1 1 d . . .
O9 O 0.68347(18) 0.09996(17) -0.32255(17) 0.0670(14) Uani 1 1 d . . .
O10 O 0.71721(14) 0.13578(13) -0.26812(12) 0.0404(9) Uani 1 1 d . . .
O11 O 0.84385(15) -0.07427(13) -0.29619(14) 0.0480(10) Uani 1 1 d . . .
O12 O 0.75781(15) -0.06591(13) -0.30369(12) 0.0436(9) Uani 1 1 d . . .
O13 O 0.8812(5) 0.4690(7) -0.1137(3) 0.218(8) Uani 1 1 d . . .
N1 N 0.6270(4) 0.4428(4) 0.1094(3) 0.108(3) Uani 1 1 d . . .
N2 N 0.6805(4) 0.4679(3) 0.0635(3) 0.105(3) Uani 1 1 d . . .
C1 C 0.7303(2) 0.25289(19) -0.14623(18) 0.0410(12) Uani 1 1 d . . .
C2 C 0.7540(2) 0.28311(19) -0.17447(17) 0.0389(12) Uani 1 1 d . . .
H6A H 0.7678 0.2710 -0.1998 0.047 Uiso 1 1 calc R . .
C3 C 0.75789(19) 0.33110(18) -0.16627(16) 0.0351(11) Uani 1 1 d . . .
C4 C 0.7366(2) 0.34931(19) -0.12987(17) 0.0403(12) Uani 1 1 d . . .
C5 C 0.7117(3) 0.3190(2) -0.1025(2) 0.0622(19) Uani 1 1 d . . .
H2A H 0.6963 0.3310 -0.0778 0.075 Uiso 1 1 calc R . .
C6 C 0.7090(3) 0.2718(2) -0.1108(2) 0.0629(19) Uani 1 1 d . . .
H59A H 0.6920 0.2518 -0.0914 0.075 Uiso 1 1 calc R . .
C7 C 0.7279(2) 0.20099(19) -0.1556(2) 0.0446(13) Uani 1 1 d . . .
C8 C 0.7909(3) 0.3592(2) -0.1964(2) 0.0555(17) Uani 1 1 d . . .
C9 C 0.8268(2) 0.15232(18) -0.30032(17) 0.0365(11) Uani 1 1 d . . .
C10 C 0.8529(2) 0.17307(18) -0.26702(16) 0.0375(11) Uani 1 1 d . . .
C11 C 0.8636(2) 0.2215(2) -0.26714(18) 0.0429(12) Uani 1 1 d . . .
H11A H 0.8824 0.2351 -0.2446 0.052 Uiso 1 1 calc R . .
C12 C 0.8467(2) 0.24934(19) -0.30019(16) 0.0406(12) Uani 1 1 d . . .
C13 C 0.8201(2) 0.22800(18) -0.33354(16) 0.0401(12) Uani 1 1 d . . .
H12A H 0.8083 0.2465 -0.3563 0.048 Uiso 1 1 calc R . .
C14 C 0.8110(2) 0.1804(2) -0.33345(16) 0.0412(12) Uani 1 1 d . . .
H8A H 0.7937 0.1665 -0.3565 0.049 Uiso 1 1 calc R . .
C15 C 0.8194(2) 0.10018(17) -0.30169(16) 0.0348(11) Uani 1 1 d . . .
C16 C 0.7701(2) 0.07948(17) -0.30285(15) 0.0331(11) Uani 1 1 d . . .
C17 C 0.76533(19) 0.03107(18) -0.30379(16) 0.0342(11) Uani 1 1 d . . .
H40A H 0.7317 0.0173 -0.3047 0.041 Uiso 1 1 calc R . .
C18 C 0.80936(19) 0.00249(17) -0.30348(16) 0.0330(11) Uani 1 1 d . . .
C19 C 0.8585(2) 0.02301(18) -0.30362(17) 0.0388(12) Uani 1 1 d . . .
H23A H 0.8889 0.0039 -0.3039 0.047 Uiso 1 1 calc R . .
C20 C 0.8632(2) 0.07145(19) -0.30341(18) 0.0391(12) Uani 1 1 d . . .
H7A H 0.8968 0.0852 -0.3045 0.047 Uiso 1 1 calc R . .
C21 C 0.8690(2) 0.1455(2) -0.22929(19) 0.0444(13) Uani 1 1 d . . .
C22 C 0.8551(3) 0.3012(2) -0.29894(18) 0.0487(14) Uani 1 1 d . . .
C23 C 0.72003(19) 0.10719(19) -0.29901(17) 0.0373(11) Uani 1 1 d . . .
C24 C 0.8044(2) -0.05019(18) -0.30106(16) 0.0361(11) Uani 1 1 d . . .
C25 C 0.9084(5) 0.4880(4) -0.0813(4) 0.105(3) Uani 1 1 d . . .
H25A H 0.9059 0.5222 -0.0825 0.157 Uiso 1 1 calc R . .
H25B H 0.9451 0.4785 -0.0833 0.157 Uiso 1 1 calc R . .
H25C H 0.8938 0.4768 -0.0548 0.157 Uiso 1 1 calc R . .
C26 C 0.6300(5) 0.4611(4) 0.0753(4) 0.102(3) Uani 1 1 d . . .
H26A H 0.6007 0.4698 0.0588 0.122 Uiso 1 1 calc R . .
C27 C 0.6991(5) 0.4890(5) 0.0272(4) 0.130(5) Uani 1 1 d . . .
H27A H 0.7372 0.4888 0.0275 0.195 Uiso 1 1 calc R . .
H27B H 0.6866 0.5214 0.0259 0.195 Uiso 1 1 calc R . .
H27C H 0.6864 0.4717 0.0028 0.195 Uiso 1 1 calc R . .
C28 C 0.5451(4) 0.4573(6) 0.1517(4) 0.133(5) Uani 1 1 d . . .
H28A H 0.5111 0.4673 0.1439 0.159 Uiso 1 1 calc R . .
C29 C 0.5765(3) 0.4304(3) 0.1295(2) 0.0649(18) Uani 1 1 d . . .
H29A H 0.5691 0.3960 0.1314 0.078 Uiso 1 1 calc R . .


_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
Co1 O1 1.926(4) . ?
Co1 O5 1.952(4) . ?
Co1 O12 1.963(4) 25_654 ?
Co1 O10 1.981(4) . ?
Co2 O7 1.982(5) . ?
Co2 O7 1.982(5) 2_655 ?
Co2 O3 2.284(12) . ?
Co2 O3 2.284(12) 2_655 ?
Co2 O4 2.398(11) 2_655 ?
Co2 O4 2.398(11) . ?
Co2 Na1 3.522(2) 26_564 ?
Co2 Na1 3.522(2) 21_754 ?
Na1 O6 2.551(4) . ?
Na1 O2 2.625(6) 3_654 ?
Na1 O3 2.716(10) 22_654 ?
Na1 O8 2.851(5) 22_654 ?
Na1 O7 2.875(6) 21_754 ?
Na1 Co2 3.522(2) 21_754 ?
Na1 Na5 4.050(2) 3_654 ?
Na2 O4 2.317(6) . ?
Na2 O4 2.317(6) 4_554 ?
Na2 O4 2.317(6) 3_654 ?
Na2 O4 2.317(6) 2_655 ?
Na2 O13 2.71(2) . ?
Na2 O13 2.71(2) 2_655 ?
Na2 O13 2.71(2) 4_554 ?
Na2 O13 2.71(2) 3_654 ?
Na3 O9 2.362(5) 11_553 ?
Na3 O9 2.362(5) 14_545 ?
Na3 O9 2.362(5) . ?
Na3 O9 2.362(5) 8_543 ?
Na3 Na4 3.829(3) 25_654 ?
Na3 Na4 3.829(3) 27 ?
Na4 O11 2.336(5) . ?
Na4 O11 2.336(5) 2_645 ?
Na4 O10 2.420(4) 25_654 ?
Na4 O10 2.420(4) 22_654 ?
Na4 O9 2.718(6) 25_654 ?
Na4 O9 2.718(6) 22_654 ?
Na4 C23 2.856(6) 25_654 ?
Na4 C23 2.856(5) 22_654 ?
Na4 Na5 3.826(4) 25_654 ?
Na4 Na3 3.829(3) 25_654 ?
Na5 O8 2.675(4) 31_556 ?
Na5 O8 2.675(4) 32_656 ?
Na5 O2 2.695(5) 14_545 ?
Na5 O2 2.695(5) . ?
Na5 O11 2.734(4) 26_564 ?
Na5 O11 2.734(4) 25_654 ?
Na5 Na4 3.826(4) 25_654 ?
Na5 Na1 4.050(2) 3_654 ?
Na5 Na1 4.050(2) 16_444 ?
O1 C7 1.245(7) . ?
O2 C7 1.233(8) . ?
O2 Na1 2.625(6) 3_654 ?
O3 C8 1.175(10) . ?
O3 Na1 2.716(10) 26_564 ?
O4 C8 1.207(10) . ?
O5 C21 1.280(7) . ?
O6 C21 1.239(7) . ?
O7 C22 1.273(8) . ?
O7 Na1 2.875(6) 21_754 ?
O8 C22 1.244(8) . ?
O8 Na5 2.675(4) 23_655 ?
O8 Na1 2.851(5) 26_564 ?
O9 C23 1.221(7) . ?
O9 Na4 2.718(6) 25_654 ?
O10 C23 1.284(7) . ?
O10 Na4 2.420(4) 25_654 ?
O11 C24 1.235(6) . ?
O11 Na5 2.734(4) 25_654 ?
O12 C24 1.278(6) . ?
O12 Co1 1.963(4) 25_654 ?
O13 O13 0.789(16) 3_654 ?
O13 C25 1.363(15) . ?
N1 N1 1.006(19) 11_554 ?
N1 C26 1.212(13) . ?
N1 C29 1.297(12) 11_554 ?
N1 C29 1.490(13) . ?
N2 C28 1.312(13) 11_554 ?
N2 C26 1.363(14) . ?
N2 C27 1.393(15) . ?
C1 C6 1.369(9) . ?
C1 C2 1.390(8) . ?
C1 C7 1.514(8) . ?
C2 C3 1.399(7) . ?
C3 C4 1.387(7) . ?
C3 C8 1.514(8) . ?
C4 C5 1.387(8) . ?
C4 C4 1.500(11) 4_554 ?
C5 C6 1.376(9) . ?
C9 C14 1.388(8) . ?
C9 C10 1.392(8) . ?
C9 C15 1.502(7) . ?
C10 C11 1.409(8) . ?
C10 C21 1.500(8) . ?
C11 C12 1.393(8) . ?
C12 C13 1.406(8) . ?
C12 C22 1.496(8) . ?
C13 C14 1.381(8) . ?
C15 C20 1.391(7) . ?
C15 C16 1.398(7) . ?
C16 C17 1.388(7) . ?
C16 C23 1.513(7) . ?
C17 C18 1.394(7) . ?
C18 C19 1.391(7) . ?
C18 C24 1.512(7) . ?
C19 C20 1.389(8) . ?
C23 Na4 2.856(5) 25_654 ?
C26 C29 2.029(14) 11_554 ?
C28 N2 1.312(13) 11_554 ?
C28 C29 1.322(13) . ?
C29 N1 1.297(12) 11_554 ?
C29 C26 2.029(14) 11_554 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O5 105.6(2) . . ?
O1 Co1 O12 131.5(2) . 25_654 ?
O5 Co1 O12 94.63(16) . 25_654 ?
O1 Co1 O10 98.19(18) . . ?
O5 Co1 O10 126.75(16) . . ?
O12 Co1 O10 104.11(16) 25_654 . ?
O7 Co2 O7 122.8(3) . 2_655 ?
O7 Co2 O3 89.0(2) . . ?
O7 Co2 O3 99.3(3) 2_655 . ?
O7 Co2 O3 99.3(3) . 2_655 ?
O7 Co2 O3 89.0(2) 2_655 2_655 ?
O3 Co2 O3 162.7(4) . 2_655 ?
O7 Co2 O4 99.3(3) . 2_655 ?
O7 Co2 O4 127.8(3) 2_655 2_655 ?
O3 Co2 O4 111.8(3) . 2_655 ?
O3 Co2 O4 52.0(2) 2_655 2_655 ?
O7 Co2 O4 127.8(3) . . ?
O7 Co2 O4 99.3(3) 2_655 . ?
O3 Co2 O4 52.0(2) . . ?
O3 Co2 O4 111.8(3) 2_655 . ?
O4 Co2 O4 72.0(3) 2_655 . ?
O7 Co2 Na1 94.37(16) . 26_564 ?
O7 Co2 Na1 54.71(17) 2_655 26_564 ?
O3 Co2 Na1 50.5(2) . 26_564 ?
O3 Co2 Na1 142.59(15) 2_655 26_564 ?
O4 Co2 Na1 157.60(15) 2_655 26_564 ?
O4 Co2 Na1 85.61(15) . 26_564 ?
O7 Co2 Na1 54.71(17) . 21_754 ?
O7 Co2 Na1 94.37(16) 2_655 21_754 ?
O3 Co2 Na1 142.59(15) . 21_754 ?
O3 Co2 Na1 50.5(2) 2_655 21_754 ?
O4 Co2 Na1 85.61(15) 2_655 21_754 ?
O4 Co2 Na1 157.60(15) . 21_754 ?
Na1 Co2 Na1 116.79(8) 26_564 21_754 ?
O6 Na1 O2 117.43(19) . 3_654 ?
O6 Na1 O3 93.0(3) . 22_654 ?
O2 Na1 O3 145.4(3) 3_654 22_654 ?
O6 Na1 O8 128.32(17) . 22_654 ?
O2 Na1 O8 78.45(14) 3_654 22_654 ?
O3 Na1 O8 69.3(2) 22_654 22_654 ?
O6 Na1 O7 143.99(18) . 21_754 ?
O2 Na1 O7 89.99(16) 3_654 21_754 ?
O3 Na1 O7 71.2(3) 22_654 21_754 ?
O8 Na1 O7 77.22(14) 22_654 21_754 ?
O6 Na1 Co2 131.91(15) . 21_754 ?
O2 Na1 Co2 110.53(13) 3_654 21_754 ?
O3 Na1 Co2 40.4(3) 22_654 21_754 ?
O8 Na1 Co2 57.83(10) 22_654 21_754 ?
O7 Na1 Co2 34.23(11) 21_754 21_754 ?
O6 Na1 Na5 147.48(14) . 3_654 ?
O2 Na1 Na5 41.08(11) 3_654 3_654 ?
O3 Na1 Na5 104.3(2) 22_654 3_654 ?
O8 Na1 Na5 41.20(9) 22_654 3_654 ?
O7 Na1 Na5 68.46(10) 21_754 3_654 ?
Co2 Na1 Na5 73.81(5) 21_754 3_654 ?
O4 Na2 O4 107.7(5) . 4_554 ?
O4 Na2 O4 162.9(5) . 3_654 ?
O4 Na2 O4 74.9(6) 4_554 3_654 ?
O4 Na2 O4 74.9(6) . 2_655 ?
O4 Na2 O4 162.9(5) 4_554 2_655 ?
O4 Na2 O4 107.7(5) 3_654 2_655 ?
O4 Na2 O13 89.6(3) . . ?
O4 Na2 O13 94.4(4) 4_554 . ?
O4 Na2 O13 73.3(3) 3_654 . ?
O4 Na2 O13 102.6(4) 2_655 . ?
O4 Na2 O13 102.6(4) . 2_655 ?
O4 Na2 O13 73.3(3) 4_554 2_655 ?
O4 Na2 O13 94.4(4) 3_654 2_655 ?
O4 Na2 O13 89.6(3) 2_655 2_655 ?
O13 Na2 O13 164.7(4) . 2_655 ?
O4 Na2 O13 94.4(4) . 4_554 ?
O4 Na2 O13 89.6(3) 4_554 4_554 ?
O4 Na2 O13 102.6(4) 3_654 4_554 ?
O4 Na2 O13 73.3(3) 2_655 4_554 ?
O13 Na2 O13 173.3(6) . 4_554 ?
O13 Na2 O13 16.7(4) 2_655 4_554 ?
O4 Na2 O13 73.3(3) . 3_654 ?
O4 Na2 O13 102.6(4) 4_554 3_654 ?
O4 Na2 O13 89.6(3) 3_654 3_654 ?
O4 Na2 O13 94.4(4) 2_655 3_654 ?
O13 Na2 O13 16.7(4) . 3_654 ?
O13 Na2 O13 173.3(6) 2_655 3_654 ?
O13 Na2 O13 164.7(4) 4_554 3_654 ?
O9 Na3 O9 101.1(3) 11_553 14_545 ?
O9 Na3 O9 144.8(2) 11_553 . ?
O9 Na3 O9 89.4(3) 14_545 . ?
O9 Na3 O9 89.4(3) 11_553 8_543 ?
O9 Na3 O9 144.8(2) 14_545 8_543 ?
O9 Na3 O9 101.1(3) . 8_543 ?
O9 Na3 Na4 135.28(13) 11_553 25_654 ?
O9 Na3 Na4 44.72(13) 14_545 25_654 ?
O9 Na3 Na4 44.72(13) . 25_654 ?
O9 Na3 Na4 135.28(13) 8_543 25_654 ?
O9 Na3 Na4 44.72(13) 11_553 27 ?
O9 Na3 Na4 135.28(13) 14_545 27 ?
O9 Na3 Na4 135.28(13) . 27 ?
O9 Na3 Na4 44.72(13) 8_543 27 ?
Na4 Na3 Na4 180.0 25_654 27 ?
O11 Na4 O11 90.2(2) . 2_645 ?
O11 Na4 O10 82.18(14) . 25_654 ?
O11 Na4 O10 112.01(15) 2_645 25_654 ?
O11 Na4 O10 112.01(15) . 22_654 ?
O11 Na4 O10 82.18(14) 2_645 22_654 ?
O10 Na4 O10 160.5(2) 25_654 22_654 ?
O11 Na4 O9 101.92(14) . 25_654 ?
O11 Na4 O9 155.58(15) 2_645 25_654 ?
O10 Na4 O9 50.23(14) 25_654 25_654 ?
O10 Na4 O9 111.85(16) 22_654 25_654 ?
O11 Na4 O9 155.58(15) . 22_654 ?
O11 Na4 O9 101.92(14) 2_645 22_654 ?
O10 Na4 O9 111.85(16) 25_654 22_654 ?
O10 Na4 O9 50.23(14) 22_654 22_654 ?
O9 Na4 O9 75.4(2) 25_654 22_654 ?
O11 Na4 C23 86.73(15) . 25_654 ?
O11 Na4 C23 138.41(15) 2_645 25_654 ?
O10 Na4 C23 26.56(14) 25_654 25_654 ?
O10 Na4 C23 136.80(18) 22_654 25_654 ?
O9 Na4 C23 25.14(14) 25_654 25_654 ?
O9 Na4 C23 97.51(17) 22_654 25_654 ?
O11 Na4 C23 138.41(15) . 22_654 ?
O11 Na4 C23 86.73(15) 2_645 22_654 ?
O10 Na4 C23 136.80(18) 25_654 22_654 ?
O10 Na4 C23 26.56(14) 22_654 22_654 ?
O9 Na4 C23 97.51(17) 25_654 22_654 ?
O9 Na4 C23 25.14(14) 22_654 22_654 ?
C23 Na4 C23 121.4(2) 25_654 22_654 ?
O11 Na4 Na5 45.10(12) . 25_654 ?
O11 Na4 Na5 45.10(12) 2_645 25_654 ?
O10 Na4 Na5 99.73(12) 25_654 25_654 ?
O10 Na4 Na5 99.73(12) 22_654 25_654 ?
O9 Na4 Na5 142.31(10) 25_654 25_654 ?
O9 Na4 Na5 142.31(10) 22_654 25_654 ?
C23 Na4 Na5 119.30(12) 25_654 25_654 ?
C23 Na4 Na5 119.30(12) 22_654 25_654 ?
O11 Na4 Na3 134.90(12) . 25_654 ?
O11 Na4 Na3 134.90(12) 2_645 25_654 ?
O10 Na4 Na3 80.27(12) 25_654 25_654 ?
O10 Na4 Na3 80.27(12) 22_654 25_654 ?
O9 Na4 Na3 37.69(10) 25_654 25_654 ?
O9 Na4 Na3 37.69(10) 22_654 25_654 ?
C23 Na4 Na3 60.70(12) 25_654 25_654 ?
C23 Na4 Na3 60.70(12) 22_654 25_654 ?
Na5 Na4 Na3 180.0 25_654 25_654 ?
O8 Na5 O8 83.92(19) 31_556 32_656 ?
O8 Na5 O2 80.43(15) 31_556 14_545 ?
O8 Na5 O2 91.42(15) 32_656 14_545 ?
O8 Na5 O2 91.42(15) 31_556 . ?
O8 Na5 O2 80.43(15) 32_656 . ?
O2 Na5 O2 169.1(2) 14_545 . ?
O8 Na5 O11 101.21(12) 31_556 26_564 ?
O8 Na5 O11 171.76(13) 32_656 26_564 ?
O2 Na5 O11 95.78(14) 14_545 26_564 ?
O2 Na5 O11 92.90(14) . 26_564 ?
O8 Na5 O11 171.76(13) 31_556 25_654 ?
O8 Na5 O11 101.21(12) 32_656 25_654 ?
O2 Na5 O11 92.90(14) 14_545 25_654 ?
O2 Na5 O11 95.78(14) . 25_654 ?
O11 Na5 O11 74.48(17) 26_564 25_654 ?
O8 Na5 Na4 138.04(9) 31_556 25_654 ?
O8 Na5 Na4 138.04(9) 32_656 25_654 ?
O2 Na5 Na4 95.45(12) 14_545 25_654 ?
O2 Na5 Na4 95.45(12) . 25_654 ?
O11 Na5 Na4 37.24(8) 26_564 25_654 ?
O11 Na5 Na4 37.24(8) 25_654 25_654 ?
O8 Na5 Na1 73.30(11) 31_556 3_654 ?
O8 Na5 Na1 44.61(10) 32_656 3_654 ?
O2 Na5 Na1 129.84(12) 14_545 3_654 ?
O2 Na5 Na1 39.79(12) . 3_654 ?
O11 Na5 Na1 130.47(9) 26_564 3_654 ?
O11 Na5 Na1 114.88(9) 25_654 3_654 ?
Na4 Na5 Na1 132.21(4) 25_654 3_654 ?
O8 Na5 Na1 44.61(10) 31_556 16_444 ?
O8 Na5 Na1 73.30(11) 32_656 16_444 ?
O2 Na5 Na1 39.79(12) 14_545 16_444 ?
O2 Na5 Na1 129.84(12) . 16_444 ?
O11 Na5 Na1 114.88(9) 26_564 16_444 ?
O11 Na5 Na1 130.47(9) 25_654 16_444 ?
Na4 Na5 Na1 132.21(4) 25_654 16_444 ?
Na1 Na5 Na1 95.58(8) 3_654 16_444 ?
C7 O1 Co1 130.6(4) . . ?
C7 O2 Na1 140.5(4) . 3_654 ?
C7 O2 Na5 119.7(4) . . ?
Na1 O2 Na5 99.14(16) 3_654 . ?
C8 O3 Co2 95.3(8) . . ?
C8 O3 Na1 133.1(6) . 26_564 ?
Co2 O3 Na1 89.12(19) . 26_564 ?
C8 O4 Na2 125.6(5) . . ?
C8 O4 Co2 88.9(7) . . ?
Na2 O4 Co2 106.5(4) . . ?
C21 O5 Co1 129.1(4) . . ?
C21 O6 Na1 175.0(4) . . ?
C22 O7 Co2 117.8(5) . . ?
C22 O7 Na1 120.5(4) . 21_754 ?
Co2 O7 Na1 91.06(16) . 21_754 ?
C22 O8 Na5 124.1(4) . 23_655 ?
C22 O8 Na1 125.7(4) . 26_564 ?
Na5 O8 Na1 94.19(13) 23_655 26_564 ?
C23 O9 Na3 151.1(5) . . ?
C23 O9 Na4 83.7(4) . 25_654 ?
Na3 O9 Na4 97.59(16) . 25_654 ?
C23 O10 Co1 124.7(3) . . ?
C23 O10 Na4 96.0(3) . 25_654 ?
Co1 O10 Na4 110.68(18) . 25_654 ?
C24 O11 Na4 135.7(4) . . ?
C24 O11 Na5 115.8(3) . 25_654 ?
Na4 O11 Na5 97.66(14) . 25_654 ?
C24 O12 Co1 119.4(3) . 25_654 ?
O13 O13 C25 154.6(15) 3_654 . ?
O13 O13 Na2 81.64(19) 3_654 . ?
C25 O13 Na2 121.6(10) . . ?
N1 N1 C26 154.3(8) 11_554 . ?
N1 N1 C29 79.5(11) 11_554 11_554 ?
C26 N1 C29 107.9(10) . 11_554 ?
N1 N1 C29 58.9(11) 11_554 . ?
C26 N1 C29 123.2(10) . . ?
C29 N1 C29 128.1(9) 11_554 . ?
C28 N2 C26 100.8(10) 11_554 . ?
C28 N2 C27 130.0(11) 11_554 . ?
C26 N2 C27 128.1(11) . . ?
C6 C1 C2 117.9(5) . . ?
C6 C1 C7 122.3(5) . . ?
C2 C1 C7 119.8(5) . . ?
C1 C2 C3 121.2(5) . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 C8 123.8(5) . . ?
C2 C3 C8 116.1(5) . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 C4 118.7(5) . 4_554 ?
C3 C4 C4 122.8(6) . 4_554 ?
C6 C5 C4 120.9(6) . . ?
C1 C6 C5 121.7(6) . . ?
O2 C7 O1 126.0(5) . . ?
O2 C7 C1 119.0(5) . . ?
O1 C7 C1 115.0(5) . . ?
O3 C8 O4 119.4(8) . . ?
O3 C8 C3 121.3(7) . . ?
O4 C8 C3 118.8(7) . . ?
C14 C9 C10 118.6(5) . . ?
C14 C9 C15 120.9(5) . . ?
C10 C9 C15 120.4(5) . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 C21 121.7(5) . . ?
C11 C10 C21 117.7(5) . . ?
C12 C11 C10 120.2(5) . . ?
C11 C12 C13 118.7(5) . . ?
C11 C12 C22 120.0(5) . . ?
C13 C12 C22 121.3(5) . . ?
C14 C13 C12 120.5(5) . . ?
C13 C14 C9 121.4(5) . . ?
C20 C15 C16 118.7(5) . . ?
C20 C15 C9 119.0(4) . . ?
C16 C15 C9 122.3(4) . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 C23 116.7(5) . . ?
C15 C16 C23 123.0(4) . . ?
C16 C17 C18 120.8(5) . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 C24 119.8(4) . . ?
C17 C18 C24 121.0(4) . . ?
C20 C19 C18 119.8(5) . . ?
C19 C20 C15 121.3(5) . . ?
O6 C21 O5 123.4(5) . . ?
O6 C21 C10 120.1(5) . . ?
O5 C21 C10 116.5(5) . . ?
O8 C22 O7 125.1(5) . . ?
O8 C22 C12 119.4(5) . . ?
O7 C22 C12 115.5(5) . . ?
O9 C23 O10 122.6(5) . . ?
O9 C23 C16 120.9(5) . . ?
O10 C23 C16 116.3(4) . . ?
O9 C23 Na4 71.1(3) . 25_654 ?
O10 C23 Na4 57.5(3) . 25_654 ?
C16 C23 Na4 149.0(4) . 25_654 ?
O11 C24 O12 125.4(5) . . ?
O11 C24 C18 119.4(5) . . ?
O12 C24 C18 115.2(4) . . ?
N1 C26 N2 111.7(10) . . ?
N1 C26 C29 37.4(6) . 11_554 ?
N2 C26 C29 74.6(7) . 11_554 ?
N2 C28 C29 107.5(9) 11_554 . ?
N1 C29 C28 104.7(8) 11_554 . ?
N1 C29 N1 41.6(7) 11_554 . ?
C28 C29 N1 128.5(10) . . ?
N1 C29 C26 34.6(5) 11_554 11_554 ?
C28 C29 C26 72.5(6) . 11_554 ?
N1 C29 C26 74.1(6) . 11_554 ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         2.159
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.136
_database_code_depnum_ccdc_archive 'CCDC 1011888'
#######################################################################
#
#                 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_compound2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H9 Mn2 O10'
_chemical_formula_weight         495.13

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           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                   30.577(6)
_cell_length_b                   13.818(3)
_cell_length_c                   16.241(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.81(3)
_cell_angle_gamma                90.00
_cell_volume                     6178(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1976
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7548
_exptl_absorpt_correction_T_max  0.8481
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26065
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6053
_reflns_number_gt                3557
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1613P)²+0.0000P] where P=(Fo²+2Fc²)/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         6053
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2750
_refine_ls_wR_factor_gt          0.2505
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.186
_refine_ls_shift/su_mean         0.021

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 1.15163(3) 0.44344(7) 1.48858(5) 0.0811(11) Uani 1 1 d . . .
Mn2 Mn 1.14793(3) 0.47027(8) 1.71392(5) 0.0833(11) Uani 1 1 d . . .
O2 O 0.85698(11) 0.4385(3) 1.4019(2) 0.0755(14) Uani 1 1 d . . .
O6 O 0.88067(12) 0.4244(3) 1.2271(2) 0.0780(14) Uani 1 1 d . . .
O4 O 1.08098(12) 0.4085(3) 1.6234(2) 0.0890(15) Uani 1 1 d . . .
O1 O 0.90749(13) 0.4485(3) 1.5474(2) 0.0918(16) Uani 1 1 d . . .
C13 C 0.89744(17) 0.4170(5) 1.4701(3) 0.0754(17) Uani 1 1 d . . .
O10 O 1.15479(15) 0.6337(4) 1.3169(3) 0.0977(16) Uani 1 1 d . . .
C6 C 0.92220(16) 0.2925(4) 1.3817(3) 0.0694(16) Uani 1 1 d . . .
O8 O 0.71669(12) 0.1129(4) 1.0933(3) 0.0956(16) Uani 1 1 d . . .
O9 O 1.19211(14) 0.5459(4) 1.4414(3) 0.0932(16) Uani 1 1 d . . .
C2 C 0.98278(16) 0.3795(4) 1.5080(3) 0.0710(16) Uani 1 1 d . . .
H20A H 0.9909 0.4207 1.5595 0.085 Uiso 1 1 calc R . .
O3 O 1.10195(13) 0.3502(4) 1.5182(3) 0.0969(17) Uani 1 1 d . . .
C3 C 1.01965(17) 0.3420(4) 1.4899(3) 0.0766(17) Uani 1 1 d . . .
C7 C 0.87124(16) 0.2555(4) 1.3280(3) 0.0702(16) Uani 1 1 d . . .
C15 C 0.86062(18) 0.3473(5) 1.1847(3) 0.0796(18) Uani 1 1 d . . .
O5 O 0.85133(16) 0.3316(3) 1.1032(2) 0.0928(16) Uani 1 1 d . . .
C10 C 0.78139(17) 0.1656(4) 1.2303(3) 0.0755(17) Uani 1 1 d . . .
C9 C 0.80089(16) 0.2248(4) 1.1853(3) 0.0752(17) Uani 1 1 d . . .
H15A H 0.7841 0.2325 1.1209 0.090 Uiso 1 1 calc R . .
C14 C 1.07130(18) 0.3680(5) 1.5485(4) 0.0808(18) Uani 1 1 d . . .
C1 C 0.93370(16) 0.3584(4) 1.4526(3) 0.0724(17) Uani 1 1 d . . .
C11 C 0.80687(18) 0.1515(5) 1.3227(3) 0.0802(18) Uani 1 1 d . . .
H12A H 0.7935 0.1133 1.3547 0.096 Uiso 1 1 calc R . .
C8 C 0.84460(16) 0.2727(4) 1.2334(3) 0.0710(16) Uani 1 1 d . . .
C12 C 0.85211(18) 0.1931(5) 1.3691(3) 0.0789(18) Uani 1 1 d . . .
H10A H 0.8707 0.1778 1.4319 0.095 Uiso 1 1 calc R . .
C5 C 0.95912(18) 0.2524(4) 1.3643(3) 0.0800(18) Uani 1 1 d . . .
H9A H 0.9510 0.2078 1.3153 0.096 Uiso 1 1 calc R . .
C4 C 1.00752(17) 0.2760(5) 1.4171(3) 0.0823(19) Uani 1 1 d . . .
H8A H 1.0322 0.2479 1.4043 0.099 Uiso 1 1 calc R . .
O7 O 0.71172(16) 0.0854(5) 1.2248(3) 0.130(2) Uani 1 1 d . . .
C16 C 0.73220(18) 0.1206(5) 1.1768(4) 0.0849(19) Uani 1 1 d . . .
C17 C 1.1756(2) 0.6190(7) 1.4030(5) 0.106(2) Uani 1 1 d . . .
C18 C 1.1779(5) 0.7132(8) 1.4569(6) 0.165(4) Uani 1 1 d . . .
H4A H 1.1940 0.6997 1.5227 0.248 Uiso 1 1 calc R . .
H4B H 1.1449 0.7368 1.4402 0.248 Uiso 1 1 calc R . .
H4C H 1.1963 0.7626 1.4420 0.248 Uiso 1 1 calc R . .


_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 O5 2.121(4) 2_757 ?
Mn1 O8 2.124(4) 8_556 ?
Mn1 O3 2.199(5) . ?
Mn1 O1 2.218(4) 5_768 ?
Mn1 O9 2.224(5) . ?
Mn1 O2 2.511(4) 5_768 ?
Mn2 O7 2.032(4) 8_556 ?
Mn2 O4 2.112(4) . ?
Mn2 O6 2.128(4) 5_768 ?
Mn2 O10 2.144(4) 6_566 ?
Mn2 O2 2.215(4) 5_768 ?
O2 C13 1.285(6) . ?
O2 Mn2 2.215(4) 5_768 ?
O2 Mn1 2.511(4) 5_768 ?
O6 C15 1.272(7) . ?
O6 Mn2 2.128(4) 5_768 ?
O4 C14 1.252(6) . ?
O1 C13 1.235(6) . ?
O1 Mn1 2.218(4) 5_768 ?
C13 C1 1.496(7) . ?
O10 C17 1.275(8) . ?
O10 Mn2 2.144(4) 6_565 ?
C6 C1 1.388(7) . ?
C6 C5 1.392(7) . ?
C6 C7 1.505(7) . ?
O8 C16 1.231(6) . ?
O8 Mn1 2.124(4) 8_455 ?
O9 C17 1.180(10) . ?
C2 C3 1.384(7) . ?
C2 C1 1.404(6) . ?
O3 C14 1.258(6) . ?
C3 C4 1.410(7) . ?
C3 C14 1.490(7) . ?
C7 C12 1.367(7) . ?
C7 C8 1.412(6) . ?
C15 O5 1.245(6) . ?
C15 C8 1.505(8) . ?
O5 Mn1 2.121(4) 2_757 ?
C10 C11 1.371(7) . ?
C10 C9 1.392(8) . ?
C10 C16 1.505(7) . ?
C9 C8 1.388(7) . ?
C11 C12 1.380(7) . ?
C5 C4 1.388(7) . ?
O7 C16 1.289(7) . ?
O7 Mn2 2.032(4) 8_455 ?
C17 C18 1.553(12) . ?

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
O5 Mn1 O8 92.00(16) 2_757 8_556 ?
O5 Mn1 O3 84.54(17) 2_757 . ?
O8 Mn1 O3 96.05(17) 8_556 . ?
O5 Mn1 O1 121.63(14) 2_757 5_768 ?
O8 Mn1 O1 146.05(15) 8_556 5_768 ?
O3 Mn1 O1 83.73(18) . 5_768 ?
O5 Mn1 O9 94.67(17) 2_757 . ?
O8 Mn1 O9 92.38(17) 8_556 . ?
O3 Mn1 O9 171.55(16) . . ?
O1 Mn1 O9 89.57(17) 5_768 . ?
O5 Mn1 O2 170.29(15) 2_757 5_768 ?
O8 Mn1 O2 91.21(14) 8_556 5_768 ?
O3 Mn1 O2 86.01(14) . 5_768 ?
O1 Mn1 O2 54.86(12) 5_768 5_768 ?
O9 Mn1 O2 94.36(16) . 5_768 ?
O7 Mn2 O4 120.7(2) 8_556 . ?
O7 Mn2 O6 141.9(2) 8_556 5_768 ?
O4 Mn2 O6 97.24(15) . 5_768 ?
O7 Mn2 O10 85.08(18) 8_556 6_566 ?
O4 Mn2 O10 90.47(17) . 6_566 ?
O6 Mn2 O10 91.56(16) 5_768 6_566 ?
O7 Mn2 O2 89.82(16) 8_556 5_768 ?
O4 Mn2 O2 87.26(15) . 5_768 ?
O6 Mn2 O2 95.95(15) 5_768 5_768 ?
O10 Mn2 O2 172.38(16) 6_566 5_768 ?
C13 O2 Mn2 123.1(3) . 5_768 ?
C13 O2 Mn1 84.2(3) . 5_768 ?
Mn2 O2 Mn1 104.02(16) 5_768 5_768 ?
C15 O6 Mn2 128.4(3) . 5_768 ?
C14 O4 Mn2 127.2(3) . . ?
C13 O1 Mn1 98.9(3) . 5_768 ?
O1 C13 O2 121.0(5) . . ?
O1 C13 C1 120.4(4) . . ?
O2 C13 C1 118.5(4) . . ?
C17 O10 Mn2 125.6(5) . 6_565 ?
C1 C6 C5 119.7(4) . . ?
C1 C6 C7 121.8(4) . . ?
C5 C6 C7 118.3(4) . . ?
C16 O8 Mn1 133.8(4) . 8_455 ?
C17 O9 Mn1 123.6(4) . . ?
C3 C2 C1 121.9(5) . . ?
C14 O3 Mn1 132.4(4) . . ?
C2 C3 C4 118.6(4) . . ?
C2 C3 C14 120.6(5) . . ?
C4 C3 C14 120.7(5) . . ?
C12 C7 C8 118.1(4) . . ?
C12 C7 C6 119.1(4) . . ?
C8 C7 C6 122.3(5) . . ?
O5 C15 O6 123.7(5) . . ?
O5 C15 C8 117.6(5) . . ?
O6 C15 C8 118.6(4) . . ?
C15 O5 Mn1 122.7(4) . 2_757 ?
C11 C10 C9 119.3(5) . . ?
C11 C10 C16 121.5(5) . . ?
C9 C10 C16 119.2(4) . . ?
C8 C9 C10 120.8(4) . . ?
O4 C14 O3 124.5(5) . . ?
O4 C14 C3 117.7(5) . . ?
O3 C14 C3 117.8(5) . . ?
C6 C1 C2 118.8(4) . . ?
C6 C1 C13 124.8(4) . . ?
C2 C1 C13 116.1(5) . . ?
C10 C11 C12 119.7(5) . . ?
C9 C8 C7 119.3(5) . . ?
C9 C8 C15 119.0(4) . . ?
C7 C8 C15 121.5(4) . . ?
C7 C12 C11 122.4(5) . . ?
C4 C5 C6 121.4(5) . . ?
C5 C4 C3 119.4(5) . . ?
C16 O7 Mn2 142.3(4) . 8_455 ?
O8 C16 O7 125.3(5) . . ?
O8 C16 C10 118.8(5) . . ?
O7 C16 C10 115.7(5) . . ?
O9 C17 O10 127.6(7) . . ?
O9 C17 C18 121.0(7) . . ?
O10 C17 C18 111.4(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.040
_database_code_depnum_ccdc_archive 'CCDC 1011889'
