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

# start Validation Reply Form
_vrf_PLAT015_I                   
;
PROBLEM: No _shelx_hkl_file record in SHELXL20xy CIF ... Please Do !
RESPONSE: This is not a scientific problem. The data will be made
available to anyone who wants them, once the results have been 
published, and in compliance with the university and funding-agency
rules that apply.
;
# Footnote to author if necessary
#----------------------------

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H52 Mn8 O46, H2 O'
_chemical_formula_sum            'C24 H54 Mn8 O47'
_chemical_formula_weight         1534.19

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 2'
_space_group_name_Hall           'I 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.7817(2)
_cell_length_b                   9.9864(3)
_cell_length_c                   21.2165(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.519(2)
_cell_angle_gamma                90
_cell_volume                     2445.99(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    10295
_cell_measurement_theta_min      4.1860
_cell_measurement_theta_max      28.7722

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    2.126
_shelx_estimated_absorpt_T_min   0.416
_shelx_estimated_absorpt_T_max   0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4162
_exptl_absorpt_correction_T_max  0.7696
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Multi-scan absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_reflns_number            13682
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         4.356
_diffrn_reflns_theta_max         28.855
_diffrn_reflns_theta_full        27.500
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             5597
_reflns_number_gt                5576
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_max     0.825
_reflns_Friedel_fraction_full    0.931

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2472 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.017(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5597
_refine_ls_number_parameters     419
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0154
_refine_ls_wR_factor_ref         0.0402
_refine_ls_wR_factor_gt          0.0402
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.64090(3) 0.20265(3) 0.03784(2) 0.00664(7) Uani 1 1 d . . . . .
Mn2 Mn 0.54648(3) 0.42963(3) -0.06995(2) 0.00637(7) Uani 1 1 d . . . . .
C1 C 0.57188(19) 0.1238(2) -0.10352(10) 0.0078(4) Uani 1 1 d . . . . .
O1 O 0.53107(13) 0.20781(16) -0.05941(7) 0.0073(3) Uani 1 1 d . . . . .
C2 C 0.7054(2) 0.1094(2) -0.08330(11) 0.0089(4) Uani 1 1 d . . . . .
O5 O 0.74987(14) 0.13016(17) -0.02496(8) 0.0135(4) Uani 1 1 d . . . . .
O6 O 0.76074(14) 0.07556(18) -0.12543(7) 0.0127(3) Uani 1 1 d . . . . .
C3 C 0.54093(19) 0.1808(2) -0.17205(10) 0.0075(4) Uani 1 1 d . . . . .
H3A H 0.5442 0.1081 -0.2034 0.009 Uiso 1 1 calc R U . . .
H3B H 0.4607 0.2157 -0.1800 0.009 Uiso 1 1 calc R U . . .
C4 C 0.62281(19) 0.2925(2) -0.18247(10) 0.0082(4) Uani 1 1 d . . . . .
O7 O 0.65090(13) 0.37789(16) -0.13783(7) 0.0099(3) Uani 1 1 d . . . . .
O8 O 0.66063(14) 0.29776(16) -0.23401(8) 0.0121(3) Uani 1 1 d . . . . .
C5 C 0.5241(2) -0.0203(2) -0.10216(11) 0.0101(4) Uani 1 1 d . . . . .
H5A H 0.5681 -0.0799 -0.1259 0.012 Uiso 1 1 calc R U . . .
H5B H 0.5379 -0.0514 -0.0570 0.012 Uiso 1 1 calc R U . . .
C6 C 0.39585(19) -0.0341(2) -0.13105(10) 0.0088(4) Uani 1 1 d . . . . .
O9 O 0.32480(14) 0.03932(16) -0.10737(8) 0.0110(3) Uani 1 1 d . . . . .
O10 O 0.36393(14) -0.11474(18) -0.17528(8) 0.0148(4) Uani 1 1 d . . . . .
C7 C 0.69907(19) 0.5065(2) 0.06697(10) 0.0091(4) Uani 1 1 d . . . . .
O2 O 0.61669(13) 0.41855(16) 0.03127(7) 0.0072(3) Uani 1 1 d . . . . .
C8 C 0.6915(2) 0.4977(2) 0.13896(11) 0.0108(4) Uani 1 1 d . . . . .
O11 O 0.59479(14) 0.46275(17) 0.15130(7) 0.0122(3) Uani 1 1 d . . . . .
O12 O 0.77649(14) 0.53109(18) 0.18106(8) 0.0144(4) Uani 1 1 d . . . . .
C9 C 0.82178(19) 0.4756(2) 0.05646(10) 0.0093(4) Uani 1 1 d . . . . .
H9A H 0.8187 0.4631 0.0099 0.011 Uiso 1 1 calc R U . . .
H9B H 0.8722 0.5536 0.0707 0.011 Uiso 1 1 calc R U . . .
C10 C 0.8752(2) 0.3533(3) 0.09160(12) 0.0149(5) Uani 1 1 d . . . . .
O13 O 0.80973(13) 0.25463(17) 0.09819(7) 0.0100(3) Uani 1 1 d . . . . .
O14A O 0.9793(3) 0.3637(4) 0.1216(2) 0.0233(8) Uani 0.676(7) 1 d . . P A 1
O14B O 0.9826(7) 0.3255(9) 0.0949(5) 0.0233(8) Uani 0.324(7) 1 d . . P A 2
C11 C 0.6681(2) 0.6544(2) 0.04882(11) 0.0107(4) Uani 1 1 d . . . . .
H11A H 0.5864 0.6706 0.0518 0.013 Uiso 1 1 calc R U . . .
H11B H 0.7173 0.7136 0.0805 0.013 Uiso 1 1 calc R U . . .
C12 C 0.68394(19) 0.6924(2) -0.01838(11) 0.0104(4) Uani 1 1 d . . . . .
O15 O 0.62548(14) 0.62749(16) -0.06588(8) 0.0110(3) Uani 1 1 d . . . . .
O16 O 0.75060(15) 0.78643(17) -0.02333(8) 0.0162(4) Uani 1 1 d . . . . .
Mn3 Mn 0.85914(3) 0.07109(3) 0.15101(2) 0.00923(8) Uani 1 1 d . . . . .
O1W O 1.04090(16) 0.1298(2) 0.17976(9) 0.0248(4) Uani 1 1 d D . . . .
H1WA H 1.108(3) 0.102(3) 0.1539(14) 0.030 Uiso 1 1 d D U . . .
H1WB H 1.028(3) 0.230(3) 0.1570(15) 0.030 Uiso 1 1 d D U . . .
O2W O 0.81135(19) 0.1804(2) 0.23112(9) 0.0205(4) Uani 1 1 d . . . . .
H2WA H 0.840(3) 0.238(4) 0.2434(16) 0.025 Uiso 1 1 d . U . . .
H2WB H 0.786(3) 0.124(4) 0.2561(16) 0.025 Uiso 1 1 d . U . . .
O3W O 0.89802(17) -0.0606(2) 0.07653(10) 0.0235(4) Uani 1 1 d D . . . .
H3WA H 0.953(2) -0.084(4) 0.0799(17) 0.028 Uiso 1 1 d D U . . .
H3WB H 0.855(3) -0.091(4) 0.0531(14) 0.028 Uiso 1 1 d D U . . .
O4W O 0.86459(16) -0.09954(17) 0.21756(8) 0.0110(3) Uani 1 1 d . . . . .
H4WA H 0.791(3) -0.122(3) 0.2079(13) 0.013 Uiso 1 1 d . U . . .
H4WB H 0.876(3) -0.085(3) 0.2495(14) 0.013 Uiso 1 1 d . U . . .
Mn4 Mn 0.65063(3) 0.16600(4) -0.31554(2) 0.01164(8) Uani 1 1 d . . . . .
O5W O 0.83710(15) 0.1999(2) -0.31417(9) 0.0180(4) Uani 1 1 d . . . . .
H5WA H 0.856(2) 0.182(3) -0.3506(15) 0.022 Uiso 1 1 d . U . . .
H5WB H 0.882(3) 0.203(4) -0.2868(16) 0.022 Uiso 1 1 d . U . . .
O6W O 0.69118(16) -0.0010(2) -0.24934(9) 0.0193(4) Uani 1 1 d . . . . .
H6WA H 0.703(3) 0.013(3) -0.2146(16) 0.023 Uiso 1 1 d . U . . .
H6WB H 0.740(3) -0.073(4) -0.2516(15) 0.023 Uiso 1 1 d . U . . .
O7W O 0.46467(15) 0.17309(19) -0.32654(8) 0.0137(4) Uani 1 1 d . . . . .
H7WA H 0.412(3) 0.104(3) -0.3219(14) 0.016 Uiso 1 1 d . U . . .
H7WB H 0.444(3) 0.228(4) -0.3160(15) 0.016 Uiso 1 1 d . U . . .
O8W O 0.64816(16) 0.02156(19) -0.39151(9) 0.0157(4) Uani 1 1 d . . . . .
H8WA H 0.718(3) -0.022(3) -0.3779(13) 0.019 Uiso 1 1 d . U . . .
H8WB H 0.593(3) -0.026(3) -0.3923(14) 0.019 Uiso 1 1 d . U . . .
O9W O 0.62241(17) 0.3275(2) -0.38667(10) 0.0194(4) Uani 1 1 d . . . . .
H9WA H 0.661(3) 0.312(3) -0.4150(16) 0.023 Uiso 1 1 d . U . . .
H9WB H 0.627(3) 0.389(4) -0.3767(17) 0.023 Uiso 1 1 d . U . . .
O10W O 1.0000 0.117(8) 0.0000 0.0176(14) Uani 0.19(7) 2 d S T P B 1
O10A O 1.0110(9) 0.1348(7) 0.0187(13) 0.0176(14) Uani 0.41(4) 1 d . . P 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
Mn1 O5 2.1519(17) . ?
Mn1 O1 2.1651(15) 2_655 ?
Mn1 O2 2.1756(16) . ?
Mn1 O9 2.1822(16) 2_655 ?
Mn1 O13 2.2019(16) . ?
Mn1 O1 2.2062(15) . ?
Mn2 O7 2.1360(15) . ?
Mn2 O2 2.1444(15) . ?
Mn2 O11 2.1706(16) 2_655 ?
Mn2 O15 2.1785(16) . ?
Mn2 O1 2.2375(16) . ?
Mn2 O2 2.2387(15) 2_655 ?
C1 O1 1.411(3) . ?
C1 C3 1.536(3) . ?
C1 C5 1.548(3) . ?
C1 C2 1.552(3) . ?
O1 Mn1 2.1651(15) 2_655 ?
C2 O6 1.254(3) . ?
C2 O5 1.261(3) . ?
C3 C4 1.519(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O8 1.262(3) . ?
C4 O7 1.268(3) . ?
O8 Mn4 2.1577(16) . ?
C5 C6 1.519(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O10 1.237(3) . ?
C6 O9 1.288(3) . ?
O9 Mn1 2.1822(16) 2_655 ?
O9 Mn3 2.2031(16) 2_655 ?
C7 O2 1.412(3) . ?
C7 C9 1.538(3) . ?
C7 C8 1.550(3) . ?
C7 C11 1.551(3) . ?
O2 Mn2 2.2386(15) 2_655 ?
C8 O12 1.247(3) . ?
C8 O11 1.268(3) . ?
O11 Mn2 2.1706(16) 2_655 ?
C9 C10 1.502(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O14A 1.269(4) . ?
C10 O13 1.276(3) . ?
C10 O14B 1.284(9) . ?
O13 Mn3 2.1666(16) . ?
C11 C12 1.522(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O16 1.242(3) . ?
C12 O15 1.278(3) . ?
Mn3 O3W 2.174(2) . ?
Mn3 O2W 2.1861(18) . ?
Mn3 O1W 2.1863(19) . ?
Mn3 O9 2.2031(16) 2_655 ?
Mn3 O4W 2.2056(17) . ?
O1W H1WA 1.08(3) . ?
O1W H1WB 1.11(3) . ?
O2W H2WA 0.69(4) . ?
O2W H2WB 0.87(4) . ?
O3W H3WA 0.68(2) . ?
O3W H3WB 0.70(3) . ?
O4W H4WA 0.87(3) . ?
O4W H4WB 0.68(3) . ?
Mn4 O7W 2.1576(17) . ?
Mn4 O8W 2.1588(17) . ?
Mn4 O6W 2.171(2) . ?
Mn4 O9W 2.188(2) . ?
Mn4 O5W 2.2174(18) . ?
O5W H5WA 0.87(3) . ?
O5W H5WB 0.70(3) . ?
O6W H6WA 0.74(3) . ?
O6W H6WB 0.93(4) . ?
O7W H7WA 0.95(3) . ?
O7W H7WB 0.66(3) . ?
O8W H8WA 0.92(3) . ?
O8W H8WB 0.81(3) . ?
O9W H9WA 0.84(3) . ?
O9W H9WB 0.65(4) . ?
O10A O10A 0.79(5) 2_755 ?

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 O1 146.94(6) . 2_655 ?
O5 Mn1 O2 112.36(6) . . ?
O1 Mn1 O2 82.75(6) 2_655 . ?
O5 Mn1 O9 96.56(6) . 2_655 ?
O1 Mn1 O9 85.96(6) 2_655 2_655 ?
O2 Mn1 O9 142.02(6) . 2_655 ?
O5 Mn1 O13 81.83(6) . . ?
O1 Mn1 O13 130.27(6) 2_655 . ?
O2 Mn1 O13 83.99(6) . . ?
O9 Mn1 O13 76.07(6) 2_655 . ?
O5 Mn1 O1 74.92(6) . . ?
O1 Mn1 O1 78.36(6) 2_655 . ?
O2 Mn1 O1 82.65(6) . . ?
O9 Mn1 O1 130.13(6) 2_655 . ?
O13 Mn1 O1 146.23(6) . . ?
O7 Mn2 O2 120.25(6) . . ?
O7 Mn2 O11 87.37(6) . 2_655 ?
O2 Mn2 O11 152.29(6) . 2_655 ?
O7 Mn2 O15 86.97(6) . . ?
O2 Mn2 O15 86.03(6) . . ?
O11 Mn2 O15 98.45(6) 2_655 . ?
O7 Mn2 O1 84.09(6) . . ?
O2 Mn2 O1 82.62(6) . . ?
O11 Mn2 O1 99.54(6) 2_655 . ?
O15 Mn2 O1 159.48(6) . . ?
O7 Mn2 O2 152.58(6) . 2_655 ?
O2 Mn2 O2 79.52(6) . 2_655 ?
O11 Mn2 O2 73.79(6) 2_655 2_655 ?
O15 Mn2 O2 114.94(6) . 2_655 ?
O1 Mn2 O2 79.73(6) . 2_655 ?
O1 C1 C3 111.08(17) . . ?
O1 C1 C5 111.53(18) . . ?
C3 C1 C5 110.11(18) . . ?
O1 C1 C2 109.42(17) . . ?
C3 C1 C2 109.38(17) . . ?
C5 C1 C2 105.15(17) . . ?
C1 O1 Mn1 125.69(13) . 2_655 ?
C1 O1 Mn1 113.11(12) . . ?
Mn1 O1 Mn1 101.57(6) 2_655 . ?
C1 O1 Mn2 118.50(13) . . ?
Mn1 O1 Mn2 98.20(6) 2_655 . ?
Mn1 O1 Mn2 94.15(6) . . ?
O6 C2 O5 124.8(2) . . ?
O6 C2 C1 118.08(19) . . ?
O5 C2 C1 117.11(19) . . ?
C2 O5 Mn1 118.71(15) . . ?
C4 C3 C1 111.84(17) . . ?
C4 C3 H3A 109.2 . . ?
C1 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C1 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
O8 C4 O7 122.3(2) . . ?
O8 C4 C3 120.07(19) . . ?
O7 C4 C3 117.62(18) . . ?
C4 O7 Mn2 124.51(14) . . ?
C4 O8 Mn4 134.21(15) . . ?
C6 C5 C1 114.41(18) . . ?
C6 C5 H5A 108.7 . . ?
C1 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C1 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
O10 C6 O9 122.9(2) . . ?
O10 C6 C5 119.5(2) . . ?
O9 C6 C5 117.54(19) . . ?
C6 O9 Mn1 129.97(14) . 2_655 ?
C6 O9 Mn3 125.41(14) . 2_655 ?
Mn1 O9 Mn3 102.14(7) 2_655 2_655 ?
O2 C7 C9 111.24(18) . . ?
O2 C7 C8 108.94(17) . . ?
C9 C7 C8 111.87(18) . . ?
O2 C7 C11 110.91(18) . . ?
C9 C7 C11 109.68(18) . . ?
C8 C7 C11 103.99(17) . . ?
C7 O2 Mn2 126.26(13) . . ?
C7 O2 Mn1 121.00(13) . . ?
Mn2 O2 Mn1 97.74(6) . . ?
C7 O2 Mn2 108.73(12) . 2_655 ?
Mn2 O2 Mn2 100.18(6) . 2_655 ?
Mn1 O2 Mn2 97.85(6) . 2_655 ?
O12 C8 O11 123.5(2) . . ?
O12 C8 C7 119.6(2) . . ?
O11 C8 C7 116.8(2) . . ?
C8 O11 Mn2 117.11(14) . 2_655 ?
C10 C9 C7 113.84(18) . . ?
C10 C9 H9A 108.8 . . ?
C7 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C7 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
O14A C10 O13 123.6(2) . . ?
O13 C10 O14B 116.0(4) . . ?
O14A C10 C9 116.7(2) . . ?
O13 C10 C9 118.7(2) . . ?
O14B C10 C9 120.9(4) . . ?
C10 O13 Mn3 127.16(15) . . ?
C10 O13 Mn1 127.87(15) . . ?
Mn3 O13 Mn1 102.69(7) . . ?
C12 C11 C7 113.76(18) . . ?
C12 C11 H11A 108.8 . . ?
C7 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C7 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
O16 C12 O15 124.6(2) . . ?
O16 C12 C11 117.7(2) . . ?
O15 C12 C11 117.7(2) . . ?
C12 O15 Mn2 130.56(14) . . ?
O13 Mn3 O3W 102.10(7) . . ?
O13 Mn3 O2W 84.00(7) . . ?
O3W Mn3 O2W 172.56(9) . . ?
O13 Mn3 O1W 93.69(7) . . ?
O3W Mn3 O1W 91.62(8) . . ?
O2W Mn3 O1W 92.25(8) . . ?
O13 Mn3 O9 76.36(6) . 2_655 ?
O3W Mn3 O9 86.54(7) . 2_655 ?
O2W Mn3 O9 90.81(7) . 2_655 ?
O1W Mn3 O9 169.23(7) . 2_655 ?
O13 Mn3 O4W 162.78(6) . . ?
O3W Mn3 O4W 90.83(8) . . ?
O2W Mn3 O4W 82.37(7) . . ?
O1W Mn3 O4W 97.30(8) . . ?
O9 Mn3 O4W 93.34(6) 2_655 . ?
Mn3 O1W H1WA 124.4(17) . . ?
Mn3 O1W H1WB 94.6(17) . . ?
H1WA O1W H1WB 93(2) . . ?
Mn3 O2W H2WA 122(3) . . ?
Mn3 O2W H2WB 109(2) . . ?
H2WA O2W H2WB 121(4) . . ?
Mn3 O3W H3WA 118(3) . . ?
Mn3 O3W H3WB 123(3) . . ?
H3WA O3W H3WB 118(4) . . ?
Mn3 O4W H4WA 98.3(19) . . ?
Mn3 O4W H4WB 117(3) . . ?
H4WA O4W H4WB 106(3) . . ?
O7W Mn4 O8 87.61(7) . . ?
O7W Mn4 O8W 94.54(7) . . ?
O8 Mn4 O8W 175.13(7) . . ?
O7W Mn4 O6W 100.53(7) . . ?
O8 Mn4 O6W 88.85(7) . . ?
O8W Mn4 O6W 86.46(7) . . ?
O7W Mn4 O9W 83.69(7) . . ?
O8 Mn4 O9W 94.58(7) . . ?
O8W Mn4 O9W 90.00(7) . . ?
O6W Mn4 O9W 174.69(7) . . ?
O7W Mn4 O5W 168.08(7) . . ?
O8 Mn4 O5W 90.06(7) . . ?
O8W Mn4 O5W 88.71(7) . . ?
O6W Mn4 O5W 91.11(7) . . ?
O9W Mn4 O5W 84.85(8) . . ?
Mn4 O5W H5WA 113(2) . . ?
Mn4 O5W H5WB 127(3) . . ?
H5WA O5W H5WB 118(3) . . ?
Mn4 O6W H6WA 119(3) . . ?
Mn4 O6W H6WB 128(2) . . ?
H6WA O6W H6WB 102(3) . . ?
Mn4 O7W H7WA 129.4(18) . . ?
Mn4 O7W H7WB 115(3) . . ?
H7WA O7W H7WB 106(3) . . ?
Mn4 O8W H8WA 101.8(18) . . ?
Mn4 O8W H8WB 108(2) . . ?
H8WA O8W H8WB 113(3) . . ?
Mn4 O9W H9WA 109(2) . . ?
Mn4 O9W H9WB 119(3) . . ?
H9WA O9W H9WB 113(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 O1 Mn1 85.7(2) . . . 2_655 ?
C5 C1 O1 Mn1 -37.5(2) . . . 2_655 ?
C2 C1 O1 Mn1 -153.40(13) . . . 2_655 ?
C3 C1 O1 Mn1 -149.14(13) . . . . ?
C5 C1 O1 Mn1 87.62(18) . . . . ?
C2 C1 O1 Mn1 -28.3(2) . . . . ?
C3 C1 O1 Mn2 -40.4(2) . . . . ?
C5 C1 O1 Mn2 -163.64(13) . . . . ?
C2 C1 O1 Mn2 80.46(18) . . . . ?
O1 C1 C2 O6 -158.03(19) . . . . ?
C3 C1 C2 O6 -36.2(3) . . . . ?
C5 C1 C2 O6 82.1(2) . . . . ?
O1 C1 C2 O5 23.4(3) . . . . ?
C3 C1 C2 O5 145.3(2) . . . . ?
C5 C1 C2 O5 -96.5(2) . . . . ?
O6 C2 O5 Mn1 175.25(17) . . . . ?
C1 C2 O5 Mn1 -6.3(3) . . . . ?
O1 C1 C3 C4 79.1(2) . . . . ?
C5 C1 C3 C4 -156.82(18) . . . . ?
C2 C1 C3 C4 -41.7(2) . . . . ?
C1 C3 C4 O8 137.4(2) . . . . ?
C1 C3 C4 O7 -42.4(3) . . . . ?
O8 C4 O7 Mn2 153.30(17) . . . . ?
C3 C4 O7 Mn2 -26.9(3) . . . . ?
O7 C4 O8 Mn4 172.23(15) . . . . ?
C3 C4 O8 Mn4 -7.6(3) . . . . ?
O1 C1 C5 C6 71.2(2) . . . . ?
C3 C1 C5 C6 -52.6(2) . . . . ?
C2 C1 C5 C6 -170.33(18) . . . . ?
C1 C5 C6 O10 124.1(2) . . . . ?
C1 C5 C6 O9 -56.5(3) . . . . ?
O10 C6 O9 Mn1 -172.37(15) . . . 2_655 ?
C5 C6 O9 Mn1 8.2(3) . . . 2_655 ?
O10 C6 O9 Mn3 -13.5(3) . . . 2_655 ?
C5 C6 O9 Mn3 167.04(14) . . . 2_655 ?
C9 C7 O2 Mn2 -77.4(2) . . . . ?
C8 C7 O2 Mn2 158.79(13) . . . . ?
C11 C7 O2 Mn2 44.9(2) . . . . ?
C9 C7 O2 Mn1 52.0(2) . . . . ?
C8 C7 O2 Mn1 -71.7(2) . . . . ?
C11 C7 O2 Mn1 174.38(13) . . . . ?
C9 C7 O2 Mn2 163.86(14) . . . 2_655 ?
C8 C7 O2 Mn2 40.09(19) . . . 2_655 ?
C11 C7 O2 Mn2 -73.78(18) . . . 2_655 ?
O2 C7 C8 O12 157.2(2) . . . . ?
C9 C7 C8 O12 33.8(3) . . . . ?
C11 C7 C8 O12 -84.5(2) . . . . ?
O2 C7 C8 O11 -26.4(3) . . . . ?
C9 C7 C8 O11 -149.84(19) . . . . ?
C11 C7 C8 O11 91.9(2) . . . . ?
O12 C8 O11 Mn2 173.54(18) . . . 2_655 ?
C7 C8 O11 Mn2 -2.7(3) . . . 2_655 ?
O2 C7 C9 C10 -75.6(2) . . . . ?
C8 C7 C9 C10 46.4(3) . . . . ?
C11 C7 C9 C10 161.29(19) . . . . ?
C7 C9 C10 O14A -134.4(3) . . . . ?
C7 C9 C10 O13 34.6(3) . . . . ?
C7 C9 C10 O14B -170.1(6) . . . . ?
O14A C10 O13 Mn3 -7.8(4) . . . . ?
O14B C10 O13 Mn3 27.5(6) . . . . ?
C9 C10 O13 Mn3 -175.99(14) . . . . ?
O14A C10 O13 Mn1 -167.7(3) . . . . ?
O14B C10 O13 Mn1 -132.4(5) . . . . ?
C9 C10 O13 Mn1 24.2(3) . . . . ?
O2 C7 C11 C12 -70.1(2) . . . . ?
C9 C7 C11 C12 53.2(2) . . . . ?
C8 C7 C11 C12 172.99(18) . . . . ?
C7 C11 C12 O16 -122.2(2) . . . . ?
C7 C11 C12 O15 59.5(3) . . . . ?
O16 C12 O15 Mn2 159.46(17) . . . . ?
C11 C12 O15 Mn2 -22.4(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
C3 H3A O6W 0.99 2.41 3.206(3) 136.9 .
C3 H3B O11 0.99 2.65 3.310(3) 124.0 2_655
C9 H9B O7W 0.99 2.53 3.349(3) 139.7 3
C11 H11A O15 0.99 2.61 3.559(3) 160.9 2_655
O1W H1WA O6 1.08(3) 1.79(3) 2.857(3) 167(3) 2_755
O1W H1WB O14A 1.11(3) 1.59(3) 2.673(4) 167(3) .
O1W H1WB O14B 1.11(3) 1.63(3) 2.653(8) 151(3) .
O2W H2WA O10 0.69(4) 2.24(4) 2.832(2) 145(4) 3
O2W H2WB O12 0.87(4) 1.89(4) 2.745(3) 169(3) 4_645
O3W H3WA O9W 0.68(2) 2.16(3) 2.833(3) 166(4) 3_545
O3W H3WB O16 0.70(3) 2.20(3) 2.893(3) 168(4) 1_545
O4W H4WA O10 0.87(3) 1.82(3) 2.667(2) 161(3) 2_655
O4W H4WB O11 0.68(3) 2.12(3) 2.798(2) 178(3) 4_645
O5W H5WA O15 0.87(3) 1.91(3) 2.764(2) 171(3) 4_644
O5W H5WB O1W 0.70(3) 2.39(3) 3.009(3) 148(3) 2_755
O6W H6WA O6 0.74(3) 1.98(3) 2.703(2) 168(4) .
O6W H6WB O8 0.93(4) 1.81(4) 2.731(2) 172(3) 4_644
O7W H7WA O12 0.95(3) 1.77(3) 2.664(2) 157(3) 3_444
O7W H7WB O4W 0.66(3) 2.15(3) 2.804(2) 176(4) 3_454
O8W H8WA O7 0.92(3) 1.81(3) 2.732(2) 172(3) 4_644
O8W H8WB O14A 0.81(3) 1.80(3) 2.597(4) 169(3) 3_444
O8W H8WB O14B 0.81(3) 1.95(3) 2.738(8) 165(3) 3_444
O9W H9WA O16 0.84(3) 1.85(3) 2.682(3) 177(3) 4_644
O9W H9WB O6 0.65(4) 2.28(4) 2.821(3) 143(4) 4_654

_refine_diff_density_max         0.407
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.050

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 972721'
