# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2014

#######################################################################
#
#                 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
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# 
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#  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.
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data_c302a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H40 Mn4 N8 Na6 O58.50'
_chemical_formula_weight         2082.63

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                   20.236(2)
_cell_length_b                   26.324(4)
_cell_length_c                   16.580(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.496(3)
_cell_angle_gamma                90.00
_cell_volume                     8272.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    996
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      22.96

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      'Not Measured'
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4192
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3603
_exptl_absorpt_correction_T_max  0.4915
_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  '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            23951
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7285
_reflns_number_gt                5610
_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 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)+(0.1559P)²+69.3291P] 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         7285
_refine_ls_number_parameters     648
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0865
_refine_ls_wR_factor_ref         0.2655
_refine_ls_wR_factor_gt          0.2460
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_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
O3S O 1.0000 -0.0009(12) 0.7500 0.126(9) Uani 0.50 2 d SPU . 2
C5S C 0.9560(13) 0.0428(13) 0.705(2) 0.108(8) Uani 0.50 1 d PU . 2
O14W O 0.9332(6) 0.0751(5) 0.7627(12) 0.093(5) Uani 0.50 1 d PU . 1
Na3 Na 0.8545(4) 0.0623(2) 0.8662(4) 0.129(2) Uani 1 1 d . . .
Na4 Na 1.0325(4) 0.0981(2) 0.9511(5) 0.138(2) Uani 1 1 d . . .
C1S C 0.1515(9) 0.2531(7) 0.8095(10) 0.053(4) Uani 0.50 1 d PU . .
C2S C 0.0874(10) 0.2788(7) 0.7804(10) 0.057(4) Uani 0.50 1 d P . .
O1S O 0.1974(10) 0.2834(7) 0.8074(10) 0.099(5) Uani 0.50 1 d PU . .
O12W O 0.2209(8) 0.1833(5) 0.1056(10) 0.081(4) Uani 0.50 1 d PU . .
O13W O 0.0710(8) 0.1951(9) 0.7739(10) 0.117(7) Uani 0.50 1 d P . .
O1W O 0.6423(5) 0.0459(3) 0.4310(7) 0.096(3) Uani 1 1 d DU . .
H11W H 0.6861(19) 0.042(5) 0.459(8) 0.116 Uiso 1 1 d D . .
H12W H 0.630(8) 0.071(4) 0.396(7) 0.116 Uiso 1 1 d D . .
O2W O 0.4330(4) 0.2185(3) 0.3649(4) 0.077(2) Uani 1 1 d DU . .
H21W H 0.472(3) 0.223(5) 0.406(5) 0.092 Uiso 1 1 d D . .
H22W H 0.408(5) 0.229(4) 0.394(6) 0.092 Uiso 1 1 d D . .
O3W O 0.4323(8) 0.1262(5) 0.2426(6) 0.166(5) Uani 1 1 d U . .
O4W O 0.7328(5) 0.0545(3) 0.8497(5) 0.093(2) Uani 1 1 d U . .
O5W O 0.9546(7) 0.0208(4) 0.8853(9) 0.153(4) Uani 1 1 d U . .
O6W O 0.9157(7) 0.1379(4) 0.8781(12) 0.182(6) Uani 1 1 d U . .
O7W O 1.0552(5) 0.0992(6) 0.8245(10) 0.168(5) Uani 1 1 d U . .
O8W O 1.0916(6) 0.1756(3) 0.9869(8) 0.131(4) Uani 1 1 d U . .
O9W O 1.1325(5) 0.0526(3) 1.0077(5) 0.102(3) Uani 1 1 d U . .
O10W O 1.0022(4) 0.0749(3) 1.0864(8) 0.130(4) Uani 1 1 d U . .
Mn1 Mn 0.60897(4) 0.07863(3) 0.53259(6) 0.0323(3) Uani 1 1 d . . .
Mn2 Mn 0.30821(5) 0.03938(4) 0.38796(7) 0.0397(3) Uani 1 1 d . . .
Na1 Na 0.44481(16) 0.13102(13) 0.3864(2) 0.0572(8) Uani 1 1 d . . .
O1 O 0.5652(2) 0.09877(15) 0.6296(3) 0.0324(9) Uani 1 1 d . . .
O2 O 0.7078(2) 0.04287(17) 0.6275(4) 0.0530(15) Uani 1 1 d U . .
O3 O 0.8233(3) 0.0494(2) 0.6951(6) 0.094(3) Uani 1 1 d U . .
O4 O 0.5656(3) 0.14722(19) 0.4557(3) 0.0482(12) Uani 1 1 d . . .
O5 O 0.5797(4) 0.2280(2) 0.4302(5) 0.080(2) Uani 1 1 d . . .
O6 O 0.5693(2) 0.33374(16) 0.6678(3) 0.0432(12) Uani 1 1 d . . .
O7 O 0.4604(2) 0.31857(16) 0.6502(3) 0.0427(12) Uani 1 1 d . . .
O8 O 0.36069(19) 0.10784(15) 0.4421(3) 0.0300(9) Uani 1 1 d . . .
O9 O 0.2439(2) 0.03877(16) 0.4687(3) 0.0430(12) Uani 1 1 d . . .
O10 O 0.1376(3) 0.0531(2) 0.4768(4) 0.0556(14) Uani 1 1 d . . .
O11 O 0.3162(3) 0.0529(2) 0.2621(4) 0.0534(14) Uani 1 1 d . . .
O12 O 0.2608(4) 0.0794(3) 0.1285(4) 0.0746(19) Uani 1 1 d . . .
O13 O 0.2315(2) 0.23530(18) 0.6659(3) 0.0387(11) Uani 1 1 d . . .
O14 O 0.1426(2) 0.23095(18) 0.5460(3) 0.0406(11) Uani 1 1 d . . .
O15 O 0.5885(2) -0.00262(16) 0.5645(3) 0.0429(12) Uani 1 1 d . . .
O16 O 0.5009(2) -0.05618(17) 0.5552(3) 0.0417(11) Uani 1 1 d . . .
N1 N 0.6923(3) 0.1428(2) 0.5871(4) 0.0396(13) Uani 1 1 d . . .
N2 N 0.5205(3) 0.30360(19) 0.6573(3) 0.0329(12) Uani 1 1 d . . .
N3 N 0.2105(2) 0.08678(19) 0.3151(3) 0.0310(11) Uani 1 1 d . . .
N4 N 0.2052(3) 0.22104(18) 0.5906(3) 0.0278(11) Uani 1 1 d . . .
C1 C 0.5542(3) 0.1467(2) 0.6376(3) 0.0230(11) Uani 1 1 d . . .
C2 C 0.6108(3) 0.1822(2) 0.6536(4) 0.0253(12) Uani 1 1 d . . .
C3 C 0.5997(3) 0.2332(2) 0.6609(4) 0.0268(12) Uani 1 1 d . . .
H3 H 0.6379 0.2564 0.6727 0.032 Uiso 1 1 calc R . .
C4 C 0.5325(3) 0.2508(2) 0.6512(4) 0.0249(11) Uani 1 1 d . . .
C5 C 0.4765(3) 0.2171(2) 0.6367(3) 0.0238(11) Uani 1 1 d . . .
H5 H 0.4311 0.2299 0.6305 0.029 Uiso 1 1 calc R . .
C6 C 0.4859(3) 0.1654(2) 0.6313(3) 0.0229(11) Uani 1 1 d . . .
C7 C 0.6835(3) 0.1622(2) 0.6670(4) 0.0355(14) Uani 1 1 d . . .
H7A H 0.7182 0.1896 0.6912 0.043 Uiso 1 1 calc R . .
H7B H 0.6942 0.1343 0.7098 0.043 Uiso 1 1 calc R . .
C8 C 0.7631(3) 0.1201(3) 0.6094(6) 0.056(2) Uani 1 1 d U . .
C9 C 0.7659(3) 0.0673(3) 0.6483(7) 0.064(3) Uani 1 1 d U . .
C10 C 0.6795(4) 0.1836(3) 0.5230(6) 0.056(2) Uani 1 1 d . . .
H10A H 0.7080 0.1773 0.4862 0.067 Uiso 1 1 calc R . .
H10B H 0.6951 0.2164 0.5530 0.067 Uiso 1 1 calc R . .
C11 C 0.6027(5) 0.1874(3) 0.4671(5) 0.0522(19) Uani 1 1 d . . .
C12 C 0.4264(3) 0.1283(2) 0.6205(4) 0.0251(12) Uani 1 1 d . . .
H12A H 0.4263 0.1189 0.6783 0.030 Uiso 1 1 calc R . .
H12B H 0.4357 0.0971 0.5931 0.030 Uiso 1 1 calc R . .
C13 C 0.3254(3) 0.1362(2) 0.4774(4) 0.0235(11) Uani 1 1 d . . .
C14 C 0.3540(3) 0.1481(2) 0.5674(4) 0.0225(11) Uani 1 1 d . . .
C15 C 0.3136(3) 0.1761(2) 0.6030(4) 0.0236(11) Uani 1 1 d . . .
H15 H 0.3318 0.1845 0.6625 0.028 Uiso 1 1 calc R . .
C16 C 0.2460(3) 0.1923(2) 0.5518(4) 0.0246(12) Uani 1 1 d . . .
C17 C 0.2176(3) 0.1812(2) 0.4646(4) 0.0247(12) Uani 1 1 d . . .
H17 H 0.1715 0.1925 0.4312 0.030 Uiso 1 1 calc R . .
C18 C 0.2570(3) 0.1538(2) 0.4271(4) 0.0244(11) Uani 1 1 d . . .
C19 C 0.2296(3) 0.1420(2) 0.3322(4) 0.0302(13) Uani 1 1 d . . .
H19A H 0.1874 0.1631 0.3033 0.036 Uiso 1 1 calc R . .
H19B H 0.2660 0.1508 0.3074 0.036 Uiso 1 1 calc R . .
C20 C 0.1534(3) 0.0726(2) 0.3453(4) 0.0326(13) Uani 1 1 d . . .
H20A H 0.1245 0.0457 0.3074 0.039 Uiso 1 1 calc R . .
H20B H 0.1226 0.1024 0.3412 0.039 Uiso 1 1 calc R . .
C21 C 0.1802(3) 0.0537(2) 0.4370(5) 0.0390(16) Uani 1 1 d . . .
C22 C 0.1950(3) 0.0767(3) 0.2227(4) 0.0377(15) Uani 1 1 d . . .
H22A H 0.1681 0.1056 0.1885 0.045 Uiso 1 1 calc R . .
H22B H 0.1652 0.0459 0.2056 0.045 Uiso 1 1 calc R . .
C23 C 0.2623(4) 0.0691(3) 0.2025(5) 0.0483(18) Uani 1 1 d . . .
C24 C 0.5257(3) -0.0177(2) 0.5349(4) 0.0348(15) Uani 1 1 d . . .
O11W O 0.3743(5) -0.0319(3) 0.2711(6) 0.032(2) Uani 0.50 1 d PU A 1
C4S C 0.4949(15) -0.0127(11) 0.1757(19) 0.112(9) Uani 0.50 1 d PDU . 2
C3S C 0.4555(8) 0.0081(6) 0.2303(12) 0.062(4) Uani 0.50 1 d PDU . 2
O2S O 0.4070(6) -0.0271(4) 0.2498(7) 0.048(3) Uani 0.50 1 d PD B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3S C5S 1.49(4) . ?
O3S C5S 1.49(4) 2_756 ?
C5S O7W 1.55(4) 2_756 ?
C5S C5S 1.88(6) 2_756 ?
C5S Na4 3.05(3) 2_756 ?
O14W O7W 1.67(2) 2_756 ?
O14W Na3 2.74(2) . ?
Na3 O5W 2.223(15) . ?
Na3 O6W 2.315(14) . ?
Na3 O4W 2.390(12) . ?
Na3 O10 2.564(9) 2_656 ?
Na3 O3 2.702(11) . ?
Na3 Na4 3.506(10) . ?
Na4 O9W 2.255(11) . ?
Na4 O7W 2.302(18) . ?
Na4 O8W 2.334(11) . ?
Na4 O6W 2.479(14) . ?
Na4 O5W 2.572(13) . ?
Na4 O10W 2.597(15) . ?
Na4 C5S 3.05(3) 2_756 ?
C1S O1S 1.23(2) . ?
C1S C2S 1.39(2) . ?
O1W Mn1 2.199(7) . ?
O2W Na1 2.329(8) . ?
O3W Na1 2.311(10) . ?
O7W C5S 1.55(4) 2_756 ?
O7W O14W 1.67(2) 2_756 ?
Mn1 O1 2.156(4) . ?
Mn1 O4 2.207(5) . ?
Mn1 O16 2.269(4) 5_656 ?
Mn1 O2 2.271(5) . ?
Mn1 O15 2.276(5) . ?
Mn1 N1 2.334(5) . ?
Mn1 Na1 3.630(3) . ?
Mn2 O8 2.125(4) . ?
Mn2 O9 2.169(5) . ?
Mn2 O11 2.178(6) . ?
Mn2 O15 2.185(4) 5_656 ?
Mn2 O2 2.191(5) 5_656 ?
Mn2 N3 2.292(5) . ?
Mn2 Na1 3.676(3) . ?
Na1 O8 2.286(5) . ?
Na1 O16 2.298(5) 5_656 ?
Na1 O4 2.347(6) . ?
O1 C1 1.296(7) . ?
O2 C9 1.276(8) . ?
O2 Mn2 2.191(5) 5_656 ?
O3 C9 1.242(10) . ?
O4 C11 1.273(9) . ?
O5 C11 1.239(10) . ?
O6 N2 1.231(6) . ?
O7 N2 1.244(6) . ?
O8 C13 1.305(7) . ?
O9 C21 1.271(8) . ?
O10 C21 1.255(9) . ?
O10 Na3 2.564(9) 2_656 ?
O11 C23 1.262(9) . ?
O12 C23 1.247(10) . ?
O13 N4 1.232(7) . ?
O14 N4 1.251(6) . ?
O15 C24 1.256(7) . ?
O15 Mn2 2.185(4) 5_656 ?
O16 C24 1.227(8) . ?
O16 Mn1 2.269(4) 5_656 ?
O16 Na1 2.298(5) 5_656 ?
N1 C10 1.468(11) . ?
N1 C8 1.476(8) . ?
N1 C7 1.486(8) . ?
N2 C4 1.421(8) . ?
N3 C20 1.460(8) . ?
N3 C22 1.477(8) . ?
N3 C19 1.505(8) . ?
N4 C16 1.428(7) . ?
C1 C2 1.430(8) . ?
C1 C6 1.437(7) . ?
C2 C3 1.373(8) . ?
C2 C7 1.504(8) . ?
C3 C4 1.392(8) . ?
C4 C5 1.391(8) . ?
C5 C6 1.382(8) . ?
C6 C12 1.510(7) . ?
C8 C9 1.526(13) . ?
C10 C11 1.509(12) . ?
C12 C14 1.514(7) . ?
C13 C18 1.420(8) . ?
C13 C14 1.432(8) . ?
C14 C15 1.377(8) . ?
C15 C16 1.401(8) . ?
C16 C17 1.387(8) . ?
C17 C18 1.375(8) . ?
C18 C19 1.506(8) . ?
C20 C21 1.509(9) . ?
C22 C23 1.524(10) . ?
C24 C24 1.565(13) 5_656 ?
C4S C3S 1.503(10) . ?
C4S C3S 1.63(3) 2_655 ?
C3S O2S 1.466(10) . ?
C3S C4S 1.63(3) 2_655 ?
C3S C3S 1.69(3) 2_655 ?

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
C5S O3S C5S 78(3) . 2_756 ?
O3S C5S O7W 153(2) . 2_756 ?
O3S C5S C5S 50.8(13) . 2_756 ?
O7W C5S C5S 104.0(11) 2_756 2_756 ?
O3S C5S Na4 125.9(14) . 2_756 ?
O7W C5S Na4 47.4(11) 2_756 2_756 ?
C5S C5S Na4 110.0(16) 2_756 2_756 ?
O7W O14W Na3 151.5(8) 2_756 . ?
O5W Na3 O6W 88.7(5) . . ?
O5W Na3 O4W 145.5(5) . . ?
O6W Na3 O4W 125.7(4) . . ?
O5W Na3 O10 94.5(4) . 2_656 ?
O6W Na3 O10 98.8(5) . 2_656 ?
O4W Na3 O10 78.7(3) . 2_656 ?
O5W Na3 O3 87.4(4) . . ?
O6W Na3 O3 96.8(5) . . ?
O4W Na3 O3 90.9(3) . . ?
O10 Na3 O3 164.3(3) 2_656 . ?
O5W Na3 O14W 56.6(5) . . ?
O6W Na3 O14W 62.4(5) . . ?
O4W Na3 O14W 137.8(4) . . ?
O10 Na3 O14W 143.5(4) 2_656 . ?
O3 Na3 O14W 48.1(3) . . ?
O5W Na3 Na4 47.0(3) . . ?
O6W Na3 Na4 44.9(4) . . ?
O4W Na3 Na4 160.3(3) . . ?
O10 Na3 Na4 85.8(2) 2_656 . ?
O3 Na3 Na4 106.6(3) . . ?
O14W Na3 Na4 58.5(3) . . ?
O9W Na4 O7W 87.1(4) . . ?
O9W Na4 O8W 93.1(4) . . ?
O7W Na4 O8W 88.4(5) . . ?
O9W Na4 O6W 172.4(5) . . ?
O7W Na4 O6W 90.5(5) . . ?
O8W Na4 O6W 94.1(4) . . ?
O9W Na4 O5W 94.8(4) . . ?
O7W Na4 O5W 84.9(5) . . ?
O8W Na4 O5W 169.4(5) . . ?
O6W Na4 O5W 77.8(5) . . ?
O9W Na4 O10W 88.0(4) . . ?
O7W Na4 O10W 166.9(5) . . ?
O8W Na4 O10W 104.0(5) . . ?
O6W Na4 O10W 92.8(5) . . ?
O5W Na4 O10W 83.4(4) . . ?
O9W Na4 C5S 77.0(6) . 2_756 ?
O7W Na4 C5S 29.8(7) . 2_756 ?
O8W Na4 C5S 116.6(7) . 2_756 ?
O6W Na4 C5S 97.5(7) . 2_756 ?
O5W Na4 C5S 58.7(6) . 2_756 ?
O10W Na4 C5S 137.1(6) . 2_756 ?
O9W Na4 Na3 132.1(4) . . ?
O7W Na4 Na3 98.2(4) . . ?
O8W Na4 Na3 134.4(4) . . ?
O6W Na4 Na3 41.2(3) . . ?
O5W Na4 Na3 39.3(3) . . ?
O10W Na4 Na3 76.3(3) . . ?
C5S Na4 Na3 84.5(5) 2_756 . ?
O1S C1S C2S 107.2(17) . . ?
Na3 O5W Na4 93.7(5) . . ?
Na3 O6W Na4 94.0(5) . . ?
C5S O7W O14W 54.2(12) 2_756 2_756 ?
C5S O7W Na4 102.7(13) 2_756 . ?
O14W O7W Na4 156.8(10) 2_756 . ?
O1 Mn1 O1W 169.9(2) . . ?
O1 Mn1 O4 92.59(18) . . ?
O1W Mn1 O4 92.6(3) . . ?
O1 Mn1 O16 88.63(17) . 5_656 ?
O1W Mn1 O16 84.3(3) . 5_656 ?
O4 Mn1 O16 74.94(18) . 5_656 ?
O1 Mn1 O2 94.43(19) . . ?
O1W Mn1 O2 86.4(3) . . ?
O4 Mn1 O2 144.59(18) . . ?
O16 Mn1 O2 139.82(17) 5_656 . ?
O1 Mn1 O15 84.36(17) . . ?
O1W Mn1 O15 86.6(3) . . ?
O4 Mn1 O15 146.61(17) . . ?
O16 Mn1 O15 71.76(16) 5_656 . ?
O2 Mn1 O15 68.73(16) . . ?
O1 Mn1 N1 87.87(17) . . ?
O1W Mn1 N1 101.9(2) . . ?
O4 Mn1 N1 73.7(2) . . ?
O16 Mn1 N1 148.19(19) 5_656 . ?
O2 Mn1 N1 71.98(19) . . ?
O15 Mn1 N1 139.13(19) . . ?
O1 Mn1 Na1 83.44(12) . . ?
O1W Mn1 Na1 95.3(3) . . ?
O4 Mn1 Na1 38.51(14) . . ?
O16 Mn1 Na1 37.64(13) 5_656 . ?
O2 Mn1 Na1 176.55(16) . . ?
O15 Mn1 Na1 108.28(12) . . ?
N1 Mn1 Na1 110.57(16) . . ?
O8 Mn2 O9 93.70(16) . . ?
O8 Mn2 O11 94.20(19) . . ?
O9 Mn2 O11 148.65(18) . . ?
O8 Mn2 O15 87.12(15) . 5_656 ?
O9 Mn2 O15 118.66(19) . 5_656 ?
O11 Mn2 O15 92.0(2) . 5_656 ?
O8 Mn2 O2 156.80(18) . 5_656 ?
O9 Mn2 O2 88.21(19) . 5_656 ?
O11 Mn2 O2 96.1(2) . 5_656 ?
O15 Mn2 O2 71.83(16) 5_656 5_656 ?
O8 Mn2 N3 88.42(16) . . ?
O9 Mn2 N3 74.66(18) . . ?
O11 Mn2 N3 75.30(18) . . ?
O15 Mn2 N3 166.2(2) 5_656 . ?
O2 Mn2 N3 114.29(18) 5_656 . ?
O8 Mn2 Na1 34.97(12) . . ?
O9 Mn2 Na1 128.65(13) . . ?
O11 Mn2 Na1 65.05(15) . . ?
O15 Mn2 Na1 70.50(13) 5_656 . ?
O2 Mn2 Na1 136.76(14) 5_656 . ?
N3 Mn2 Na1 98.70(14) . . ?
O8 Na1 O16 85.08(19) . 5_656 ?
O8 Na1 O3W 125.1(4) . . ?
O16 Na1 O3W 104.6(4) 5_656 . ?
O8 Na1 O2W 105.9(2) . . ?
O16 Na1 O2W 157.0(3) 5_656 . ?
O3W Na1 O2W 85.8(4) . . ?
O8 Na1 O4 130.2(2) . . ?
O16 Na1 O4 71.80(18) 5_656 . ?
O3W Na1 O4 103.6(4) . . ?
O2W Na1 O4 85.9(3) . . ?
O8 Na1 Mn1 105.40(14) . . ?
O16 Na1 Mn1 37.09(12) 5_656 . ?
O3W Na1 Mn1 114.4(4) . . ?
O2W Na1 Mn1 119.9(2) . . ?
O4 Na1 Mn1 35.85(13) . . ?
O8 Na1 Mn2 32.19(11) . . ?
O16 Na1 Mn2 71.56(14) 5_656 . ?
O3W Na1 Mn2 99.2(3) . . ?
O2W Na1 Mn2 127.8(2) . . ?
O4 Na1 Mn2 140.58(17) . . ?
Mn1 Na1 Mn2 105.11(8) . . ?
C1 O1 Mn1 116.5(4) . . ?
C9 O2 Mn2 127.8(4) . 5_656 ?
C9 O2 Mn1 118.9(5) . . ?
Mn2 O2 Mn1 105.69(18) 5_656 . ?
C9 O3 Na3 115.6(7) . . ?
C11 O4 Mn1 119.9(5) . . ?
C11 O4 Na1 133.1(5) . . ?
Mn1 O4 Na1 105.6(2) . . ?
C13 O8 Mn2 113.8(3) . . ?
C13 O8 Na1 129.1(4) . . ?
Mn2 O8 Na1 112.84(19) . . ?
C21 O9 Mn2 118.9(5) . . ?
C21 O10 Na3 136.3(5) . 2_656 ?
C23 O11 Mn2 118.1(5) . . ?
C24 O15 Mn2 135.3(4) . 5_656 ?
C24 O15 Mn1 116.6(4) . . ?
Mn2 O15 Mn1 105.71(18) 5_656 . ?
C24 O16 Mn1 116.2(4) . 5_656 ?
C24 O16 Na1 130.0(4) . 5_656 ?
Mn1 O16 Na1 105.3(2) 5_656 5_656 ?
C10 N1 C8 112.8(6) . . ?
C10 N1 C7 110.4(5) . . ?
C8 N1 C7 108.9(6) . . ?
C10 N1 Mn1 109.3(4) . . ?
C8 N1 Mn1 108.0(4) . . ?
C7 N1 Mn1 107.3(4) . . ?
O6 N2 O7 121.2(5) . . ?
O6 N2 C4 119.4(5) . . ?
O7 N2 C4 119.3(5) . . ?
C20 N3 C22 113.8(5) . . ?
C20 N3 C19 111.4(4) . . ?
C22 N3 C19 108.4(5) . . ?
C20 N3 Mn2 108.7(4) . . ?
C22 N3 Mn2 106.2(3) . . ?
C19 N3 Mn2 108.0(3) . . ?
O13 N4 O14 121.7(5) . . ?
O13 N4 C16 120.3(5) . . ?
O14 N4 C16 118.0(5) . . ?
O1 C1 C2 120.0(5) . . ?
O1 C1 C6 121.4(5) . . ?
C2 C1 C6 118.5(5) . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 C7 120.8(5) . . ?
C1 C2 C7 118.4(5) . . ?
C2 C3 C4 119.9(5) . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 N2 119.0(5) . . ?
C3 C4 N2 120.1(5) . . ?
C6 C5 C4 121.1(5) . . ?
C5 C6 C1 118.9(5) . . ?
C5 C6 C12 121.5(5) . . ?
C1 C6 C12 119.6(5) . . ?
N1 C7 C2 113.9(5) . . ?
N1 C8 C9 111.4(6) . . ?
O3 C9 O2 123.4(9) . . ?
O3 C9 C8 119.8(7) . . ?
O2 C9 C8 116.7(7) . . ?
N1 C10 C11 112.0(6) . . ?
O5 C11 O4 122.9(9) . . ?
O5 C11 C10 119.2(8) . . ?
O4 C11 C10 117.7(7) . . ?
C6 C12 C14 114.6(4) . . ?
O8 C13 C18 119.8(5) . . ?
O8 C13 C14 120.4(5) . . ?
C18 C13 C14 119.7(5) . . ?
C15 C14 C13 118.6(5) . . ?
C15 C14 C12 122.2(5) . . ?
C13 C14 C12 119.2(5) . . ?
C14 C15 C16 120.2(5) . . ?
C17 C16 C15 121.9(5) . . ?
C17 C16 N4 119.1(5) . . ?
C15 C16 N4 119.0(5) . . ?
C18 C17 C16 119.1(5) . . ?
C17 C18 C13 120.4(5) . . ?
C17 C18 C19 121.4(5) . . ?
C13 C18 C19 118.2(5) . . ?
N3 C19 C18 111.9(5) . . ?
N3 C20 C21 112.4(5) . . ?
O10 C21 O9 124.3(7) . . ?
O10 C21 C20 117.5(6) . . ?
O9 C21 C20 118.2(6) . . ?
N3 C22 C23 111.7(5) . . ?
O12 C23 O11 124.0(7) . . ?
O12 C23 C22 118.2(7) . . ?
O11 C23 C22 117.8(7) . . ?
O16 C24 O15 127.5(6) . . ?
O16 C24 C24 117.8(6) . 5_656 ?
O15 C24 C24 114.8(7) . 5_656 ?
C3S C4S C3S 65.1(14) . 2_655 ?
O2S C3S C4S 116.1(15) . . ?
O2S C3S C4S 79.1(12) . 2_655 ?
C4S C3S C4S 100(2) . 2_655 ?
O2S C3S C3S 128.4(12) . 2_655 ?
C4S C3S C3S 61.0(15) . 2_655 ?
C4S C3S C3S 53.9(10) 2_655 2_655 ?

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 H11W O9 0.849(11) 2.61(11) 3.218(12) 129(12) 5_656
O2W H21W O5 0.851(11) 2.08(8) 2.793(11) 141(11) .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.745
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.137
_database_code_depnum_ccdc_archive 'CCDC 949196'
