# 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 retrieval see:
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H60 F8 Mn2 O10'
_chemical_formula_weight         1491.20

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'
F F 0.0171 0.0103 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7747(6)
_cell_length_b                   13.2190(7)
_cell_length_c                   14.0466(8)
_cell_angle_alpha                67.773(10)
_cell_angle_beta                 68.486(10)
_cell_angle_gamma                76.358(10)
_cell_volume                     1711.98(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4320
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             766
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12810
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         28.29
_reflns_number_total             8377
_reflns_number_gt                5419
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART  (Bruker, 2000)'
_computing_cell_refinement       'SAINT  (Bruker, 2000)'
_computing_data_reduction        'SAINT  (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.0000P)²+4.3328P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8377
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.000
_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 0.95411(6) 0.83972(5) 0.52729(5) 0.03142(15) Uani 1 1 d . . .
O1 O 0.9555(3) 0.7420(2) 0.6927(2) 0.0412(7) Uani 1 1 d . . .
O2 O 0.9286(3) 0.6615(2) 0.5924(2) 0.0453(8) Uani 1 1 d . . .
C1 C 0.9511(4) 0.6558(3) 0.6760(3) 0.0349(9) Uani 1 1 d . . .
C2 C 0.9821(4) 0.5466(3) 0.7550(3) 0.0355(9) Uani 1 1 d . . .
C3 C 0.8954(4) 0.5100(3) 0.8612(3) 0.0391(10) Uani 1 1 d . . .
C4 C 0.7586(4) 0.5659(3) 0.8990(3) 0.0388(10) Uani 1 1 d . . .
C5 C 0.6712(5) 0.6013(4) 0.8378(4) 0.0463(11) Uani 1 1 d . . .
H5 H 0.7016 0.5945 0.7684 0.056 Uiso 1 1 calc R . .
C6 C 0.5409(5) 0.6462(4) 0.8758(4) 0.0540(13) Uani 1 1 d . . .
H6 H 0.4828 0.6698 0.8334 0.065 Uiso 1 1 calc R . .
C7 C 0.4990(5) 0.6551(4) 0.9766(4) 0.0604(15) Uani 1 1 d . . .
F1 F 0.3698(3) 0.6986(3) 1.0163(3) 0.0893(12) Uani 1 1 d . . .
C8 C 0.5811(6) 0.6238(4) 1.0394(4) 0.0636(15) Uani 1 1 d . . .
H8 H 0.5499 0.6331 1.1078 0.076 Uiso 1 1 calc R . .
C9 C 0.7114(5) 0.5780(4) 1.0008(4) 0.0515(12) Uani 1 1 d . . .
H9 H 0.7685 0.5548 1.0439 0.062 Uiso 1 1 calc R . .
C10 C 0.9373(5) 0.4126(4) 0.9330(4) 0.0480(12) Uani 1 1 d . . .
H10 H 0.8796 0.3864 1.0039 0.058 Uiso 1 1 calc R . .
C11 C 1.0604(5) 0.3544(4) 0.9030(4) 0.0515(12) Uani 1 1 d . . .
H11 H 1.0878 0.2908 0.9535 0.062 Uiso 1 1 calc R . .
C12 C 1.1437(5) 0.3898(4) 0.7978(4) 0.0490(12) Uani 1 1 d . . .
H12 H 1.2275 0.3494 0.7769 0.059 Uiso 1 1 calc R . .
C13 C 1.1052(4) 0.4843(3) 0.7226(3) 0.0359(9) Uani 1 1 d . . .
C14 C 1.1958(4) 0.5159(3) 0.6086(4) 0.0390(10) Uani 1 1 d . . .
C15 C 1.2992(5) 0.5781(4) 0.5768(4) 0.0475(11) Uani 1 1 d . . .
H15 H 1.3106 0.6034 0.6269 0.057 Uiso 1 1 calc R . .
C16 C 1.3862(5) 0.6037(4) 0.4721(4) 0.0601(14) Uani 1 1 d . . .
H16 H 1.4557 0.6471 0.4500 0.072 Uiso 1 1 calc R . .
C17 C 1.3683(6) 0.5644(4) 0.4022(4) 0.0607(15) Uani 1 1 d . . .
F2 F 1.4554(4) 0.5886(3) 0.2992(2) 0.0995(13) Uani 1 1 d . . .
C18 C 1.2691(6) 0.5016(5) 0.4299(4) 0.0624(15) Uani 1 1 d . . .
H18 H 1.2600 0.4753 0.3795 0.075 Uiso 1 1 calc R . .
C19 C 1.1821(5) 0.4777(4) 0.5345(4) 0.0519(12) Uani 1 1 d . . .
H19 H 1.1125 0.4347 0.5554 0.062 Uiso 1 1 calc R . .
O3 O 0.7928(3) 0.9573(2) 0.5299(2) 0.0384(7) Uani 1 1 d . . .
O4 O 0.8619(3) 1.1011(3) 0.5353(2) 0.0419(7) Uani 1 1 d . . .
C20 C 0.7744(4) 1.0508(4) 0.5402(3) 0.0336(9) Uani 1 1 d . . .
C21 C 0.6305(4) 1.1047(3) 0.5638(3) 0.0296(8) Uani 1 1 d . . .
C22 C 0.5568(4) 1.1060(3) 0.6683(3) 0.0336(9) Uani 1 1 d . . .
C23 C 0.6113(4) 1.0538(3) 0.7616(3) 0.0348(9) Uani 1 1 d . . .
C24 C 0.6736(4) 0.9459(3) 0.7830(3) 0.0400(10) Uani 1 1 d . . .
H24 H 0.6837 0.9063 0.7369 0.048 Uiso 1 1 calc R . .
C25 C 0.7210(5) 0.8962(4) 0.8719(4) 0.0472(11) Uani 1 1 d . . .
H25 H 0.7628 0.8235 0.8861 0.057 Uiso 1 1 calc R . .
C26 C 0.7054(5) 0.9552(4) 0.9381(4) 0.0492(12) Uani 1 1 d . . .
F3 F 0.7510(3) 0.9072(3) 1.0250(2) 0.0735(10) Uani 1 1 d . . .
C27 C 0.6449(5) 1.0606(4) 0.9200(4) 0.0512(12) Uani 1 1 d . . .
H27 H 0.6348 1.0992 0.9670 0.061 Uiso 1 1 calc R . .
C28 C 0.5984(4) 1.1100(4) 0.8313(3) 0.0423(10) Uani 1 1 d . . .
H28 H 0.5573 1.1829 0.8179 0.051 Uiso 1 1 calc R . .
C29 C 0.4224(4) 1.1548(3) 0.6879(4) 0.0392(10) Uani 1 1 d . . .
H29 H 0.3719 1.1576 0.7576 0.047 Uiso 1 1 calc R . .
C30 C 0.3645(4) 1.1984(4) 0.6060(4) 0.0459(11) Uani 1 1 d . . .
H30 H 0.2746 1.2302 0.6201 0.055 Uiso 1 1 calc R . .
C31 C 0.4386(4) 1.1952(4) 0.5030(4) 0.0424(11) Uani 1 1 d . . .
H31 H 0.3981 1.2245 0.4478 0.051 Uiso 1 1 calc R . .
C32 C 0.5724(4) 1.1492(3) 0.4797(3) 0.0330(9) Uani 1 1 d . . .
C33 C 0.6494(4) 1.1502(3) 0.3667(3) 0.0346(9) Uani 1 1 d . . .
C34 C 0.7720(4) 1.1925(3) 0.3125(3) 0.0360(9) Uani 1 1 d . . .
H34 H 0.8080 1.2202 0.3481 0.043 Uiso 1 1 calc R . .
C35 C 0.8423(4) 1.1946(4) 0.2075(3) 0.0410(10) Uani 1 1 d . . .
H35 H 0.9241 1.2252 0.1707 0.049 Uiso 1 1 calc R . .
C36 C 0.7891(5) 1.1509(4) 0.1585(3) 0.0459(11) Uani 1 1 d . . .
F4 F 0.8593(3) 1.1493(2) 0.0558(2) 0.0621(8) Uani 1 1 d . . .
C37 C 0.6684(5) 1.1089(4) 0.2081(4) 0.0476(12) Uani 1 1 d . . .
H37 H 0.6334 1.0811 0.1720 0.057 Uiso 1 1 calc R . .
C38 C 0.5988(5) 1.1084(4) 0.3133(3) 0.0416(10) Uani 1 1 d . . .
H38 H 0.5160 1.0792 0.3488 0.050 Uiso 1 1 calc R . .
O5 O 0.9761(3) 0.8266(2) 0.3740(2) 0.0372(7) Uani 1 1 d . . .
C39 C 0.9615(5) 0.9207(4) 0.2834(4) 0.0524(12) Uani 1 1 d . . .
H39A H 1.0240 0.9731 0.2655 0.063 Uiso 1 1 calc R . .
H39B H 0.8697 0.9578 0.2989 0.063 Uiso 1 1 calc R . .
C40 C 0.9932(6) 0.8763(5) 0.1919(4) 0.0663(16) Uani 1 1 d . . .
H40A H 1.0417 0.9271 0.1232 0.080 Uiso 1 1 calc R . .
H40B H 0.9108 0.8643 0.1852 0.080 Uiso 1 1 calc R . .
C41 C 1.0806(6) 0.7677(5) 0.2222(4) 0.0662(16) Uani 1 1 d . . .
H41A H 1.0399 0.7065 0.2266 0.079 Uiso 1 1 calc R . .
H41B H 1.1703 0.7700 0.1690 0.079 Uiso 1 1 calc R . .
C42 C 1.0882(5) 0.7553(4) 0.3308(4) 0.0541(13) Uani 1 1 d . . .
H42A H 1.0818 0.6788 0.3783 0.065 Uiso 1 1 calc R . .
H42B H 1.1730 0.7771 0.3233 0.065 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 O3 2.040(3) . ?
Mn1 O4 2.061(3) 2_776 ?
Mn1 O5 2.147(3) . ?
Mn1 O1 2.194(3) . ?
Mn1 O2 2.226(3) . ?
O1 C1 1.262(5) . ?
O2 C1 1.255(5) . ?
C1 C2 1.503(6) . ?
C2 C13 1.404(6) . ?
C2 C3 1.405(6) . ?
C3 C10 1.399(6) . ?
C3 C4 1.487(6) . ?
C4 C5 1.388(6) . ?
C4 C9 1.389(6) . ?
C5 C6 1.380(6) . ?
C6 C7 1.362(7) . ?
C7 C8 1.363(8) . ?
C7 F1 1.369(6) . ?
C8 C9 1.386(7) . ?
C10 C11 1.372(7) . ?
C11 C12 1.382(6) . ?
C12 C13 1.389(6) . ?
C13 C14 1.494(6) . ?
C14 C15 1.380(6) . ?
C14 C19 1.381(6) . ?
C15 C16 1.386(6) . ?
C16 C17 1.357(8) . ?
C17 C18 1.361(8) . ?
C17 F2 1.369(5) . ?
C18 C19 1.384(7) . ?
O3 C20 1.260(5) . ?
O4 C20 1.245(5) . ?
O4 Mn1 2.061(3) 2_776 ?
C20 C21 1.517(5) . ?
C21 C22 1.394(5) . ?
C21 C32 1.406(5) . ?
C22 C29 1.410(5) . ?
C22 C23 1.493(6) . ?
C23 C28 1.389(6) . ?
C23 C24 1.395(6) . ?
C24 C25 1.393(6) . ?
C25 C26 1.369(7) . ?
C26 F3 1.357(5) . ?
C26 C27 1.362(7) . ?
C27 C28 1.385(6) . ?
C29 C30 1.379(6) . ?
C30 C31 1.384(6) . ?
C31 C32 1.395(6) . ?
C32 C33 1.494(6) . ?
C33 C38 1.387(6) . ?
C33 C34 1.387(5) . ?
C34 C35 1.382(6) . ?
C35 C36 1.373(6) . ?
C36 C37 1.367(6) . ?
C36 F4 1.367(5) . ?
C37 C38 1.387(6) . ?
O5 C39 1.431(5) . ?
O5 C42 1.440(5) . ?
C39 C40 1.506(7) . ?
C40 C41 1.524(8) . ?
C41 C42 1.501(7) . ?

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 O4 114.99(12) . 2_776 ?
O3 Mn1 O5 96.49(11) . . ?
O4 Mn1 O5 90.41(12) 2_776 . ?
O3 Mn1 O1 110.23(12) . . ?
O4 Mn1 O1 100.48(12) 2_776 . ?
O5 Mn1 O1 142.90(11) . . ?
O3 Mn1 O2 121.41(12) . . ?
O4 Mn1 O2 123.57(12) 2_776 . ?
O5 Mn1 O2 85.08(11) . . ?
O1 Mn1 O2 59.30(10) . . ?
C1 O1 Mn1 90.1(2) . . ?
C1 O2 Mn1 88.9(2) . . ?
O2 C1 O1 120.7(4) . . ?
O2 C1 C2 121.1(4) . . ?
O1 C1 C2 118.1(4) . . ?
C13 C2 C3 120.1(4) . . ?
C13 C2 C1 118.2(4) . . ?
C3 C2 C1 121.6(4) . . ?
C10 C3 C2 118.2(4) . . ?
C10 C3 C4 118.4(4) . . ?
C2 C3 C4 123.3(4) . . ?
C5 C4 C9 117.8(4) . . ?
C5 C4 C3 121.8(4) . . ?
C9 C4 C3 120.3(4) . . ?
C6 C5 C4 122.0(5) . . ?
C7 C6 C5 118.0(5) . . ?
C6 C7 C8 122.6(5) . . ?
C6 C7 F1 119.0(5) . . ?
C8 C7 F1 118.3(5) . . ?
C7 C8 C9 118.9(5) . . ?
C8 C9 C4 120.7(5) . . ?
C11 C10 C3 121.8(4) . . ?
C10 C11 C12 119.5(4) . . ?
C11 C12 C13 120.8(4) . . ?
C12 C13 C2 119.4(4) . . ?
C12 C13 C14 118.7(4) . . ?
C2 C13 C14 121.9(4) . . ?
C15 C14 C19 118.8(4) . . ?
C15 C14 C13 121.0(4) . . ?
C19 C14 C13 120.2(4) . . ?
C14 C15 C16 120.9(5) . . ?
C17 C16 C15 118.1(5) . . ?
C16 C17 C18 123.3(5) . . ?
C16 C17 F2 118.1(6) . . ?
C18 C17 F2 118.6(6) . . ?
C17 C18 C19 117.9(5) . . ?
C14 C19 C18 121.0(5) . . ?
C20 O3 Mn1 131.4(3) . . ?
C20 O4 Mn1 155.7(3) . 2_776 ?
O4 C20 O3 126.3(4) . . ?
O4 C20 C21 117.7(4) . . ?
O3 C20 C21 116.0(4) . . ?
C22 C21 C32 121.1(4) . . ?
C22 C21 C20 120.0(3) . . ?
C32 C21 C20 118.8(3) . . ?
C21 C22 C29 118.6(4) . . ?
C21 C22 C23 123.1(4) . . ?
C29 C22 C23 118.3(4) . . ?
C28 C23 C24 118.1(4) . . ?
C28 C23 C22 121.0(4) . . ?
C24 C23 C22 120.8(4) . . ?
C25 C24 C23 120.7(4) . . ?
C26 C25 C24 118.8(4) . . ?
F3 C26 C27 118.7(5) . . ?
F3 C26 C25 119.1(5) . . ?
C27 C26 C25 122.2(4) . . ?
C26 C27 C28 118.9(5) . . ?
C27 C28 C23 121.3(4) . . ?
C30 C29 C22 120.7(4) . . ?
C29 C30 C31 120.0(4) . . ?
C30 C31 C32 121.2(4) . . ?
C31 C32 C21 118.4(4) . . ?
C31 C32 C33 119.2(4) . . ?
C21 C32 C33 122.3(3) . . ?
C38 C33 C34 118.3(4) . . ?
C38 C33 C32 120.1(4) . . ?
C34 C33 C32 121.5(4) . . ?
C35 C34 C33 121.5(4) . . ?
C36 C35 C34 118.0(4) . . ?
C37 C36 F4 118.5(4) . . ?
C37 C36 C35 122.6(4) . . ?
F4 C36 C35 118.8(4) . . ?
C36 C37 C38 118.4(4) . . ?
C33 C38 C37 121.0(4) . . ?
C39 O5 C42 105.8(3) . . ?
C39 O5 Mn1 122.4(3) . . ?
C42 O5 Mn1 118.1(3) . . ?
O5 C39 C40 105.3(4) . . ?
C39 C40 C41 104.7(4) . . ?
C42 C41 C40 104.8(4) . . ?
O5 C42 C41 105.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.953
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.114



#========================================================================


_database_code_depnum_ccdc_archive 'CCDC 997600'
#######################################################################
#
#                 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_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H68 Cl4 F8 Mn2 O12'
_chemical_formula_weight         1697.08

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.331(3)
_cell_length_b                   14.072(3)
_cell_length_c                   14.127(3)
_cell_angle_alpha                97.29(3)
_cell_angle_beta                 114.67(3)
_cell_angle_gamma                111.21(3)
_cell_volume                     1961.8(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4104
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      27.38
_exptl_crystal_description       Block
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             870
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12360
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         28.27
_reflns_number_total             8706
_reflns_number_gt                5969
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART  (Bruker, 2000)'
_computing_cell_refinement       'SAINT  (Bruker, 2000)'
_computing_data_reduction        'SAINT  (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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.The methylene (CH2) 
groups of the 
THF ligand were disordered in two positions with equal occupancy.
;

_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)+(0.0570P)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         8706
_refine_ls_number_parameters     549
_refine_ls_number_restraints     578
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.921
_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 0.67726(3) 0.56932(2) 0.57493(3) 0.02296(10) Uani 1 1 d U . .
O6 O 0.77163(17) 0.51629(12) 0.70820(12) 0.0369(4) Uani 1 1 d U . .
O4 O 0.86074(14) 0.69678(11) 0.61989(12) 0.0294(3) Uani 1 1 d U . .
O5 O 0.79624(15) 0.79620(12) 0.51790(13) 0.0354(4) Uani 1 1 d U . .
F3 F 0.85526(18) 0.84498(12) 1.02981(13) 0.0634(5) Uani 1 1 d U . .
C17 C 1.0347(2) 0.84324(17) 0.47353(19) 0.0297(5) Uani 1 1 d U . .
C11 C 1.0247(2) 0.89479(17) 0.83236(19) 0.0324(5) Uani 1 1 d U . .
C10 C 1.0934(2) 0.90066(16) 0.59249(19) 0.0289(5) Uani 1 1 d U . .
C15 C 0.8421(3) 0.87430(19) 0.8671(2) 0.0413(6) Uani 1 1 d U . .
H15 H 0.7590 0.8726 0.8464 0.050 Uiso 1 1 calc R . .
C19 C 0.9475(2) 0.68029(19) 0.3263(2) 0.0381(6) Uani 1 1 d U . .
H19 H 0.9188 0.6065 0.3010 0.046 Uiso 1 1 calc R . .
C8 C 1.0270(2) 0.86888(16) 0.65174(18) 0.0269(5) Uani 1 1 d U . .
C18 C 0.9892(2) 0.73205(18) 0.4344(2) 0.0325(5) Uani 1 1 d U . .
H18 H 0.9870 0.6921 0.4819 0.039 Uiso 1 1 calc R . .
C9 C 1.0910(2) 0.92201(17) 0.76535(19) 0.0299(5) Uani 1 1 d U . .
C21 C 1.0340(3) 0.90067(19) 0.4001(2) 0.0386(6) Uani 1 1 d U . .
H21 H 1.0637 0.9747 0.4245 0.046 Uiso 1 1 calc R . .
C20 C 0.9496(3) 0.7408(2) 0.2577(2) 0.0419(6) Uani 1 1 d U . .
C7 C 0.8832(2) 0.78003(17) 0.59081(18) 0.0278(5) Uani 1 1 d U . .
C13 C 1.0323(3) 0.8596(2) 0.9975(2) 0.0501(7) Uani 1 1 d U . .
H13 H 1.0753 0.8479 1.0635 0.060 Uiso 1 1 calc R . .
C12 C 1.0903(3) 0.87823(19) 0.9308(2) 0.0434(6) Uani 1 1 d U . .
H12 H 1.1733 0.8795 0.9526 0.052 Uiso 1 1 calc R . .
C14 C 0.9108(3) 0.85892(19) 0.9631(2) 0.0443(7) Uani 1 1 d U . .
C22 C 1.2225(2) 0.98688(18) 0.6481(2) 0.0397(6) Uani 1 1 d U . .
H22 H 1.2669 1.0087 0.6094 0.048 Uiso 1 1 calc R . .
F4 F 0.90936(17) 0.68964(13) 0.15121(12) 0.0605(4) Uani 1 1 d U . .
C27 C 0.9901(3) 0.8495(2) 0.2913(2) 0.0444(6) Uani 1 1 d U . .
H27 H 0.9880 0.8879 0.2422 0.053 Uiso 1 1 calc R . .
C24 C 1.2210(2) 1.00772(18) 0.8178(2) 0.0394(6) Uani 1 1 d U . .
H24 H 1.2645 1.0431 0.8932 0.047 Uiso 1 1 calc R . .
C23 C 0.9000(2) 0.89273(17) 0.8009(2) 0.0364(6) Uani 1 1 d U . .
H23 H 0.8553 0.9038 0.7350 0.044 Uiso 1 1 calc R . .
C25 C 1.2858(3) 1.04069(19) 0.7597(2) 0.0455(7) Uani 1 1 d U . .
H25 H 1.3716 1.0987 0.7954 0.055 Uiso 1 1 calc R . .
F1 F 0.50405(16) 0.31550(11) 0.89525(12) 0.0504(4) Uani 1 1 d U . .
C38 C 0.6036(2) 0.59803(18) 0.92962(18) 0.0326(5) Uani 1 1 d U . .
H38 H 0.6727 0.6650 0.9803 0.039 Uiso 1 1 calc R . .
C35 C 0.4826(2) 0.87701(17) 0.7671(2) 0.0345(5) Uani 1 1 d U . .
H35 H 0.4761 0.9381 0.7530 0.041 Uiso 1 1 calc R . .
C40 C 0.5021(3) 0.40709(18) 0.8751(2) 0.0348(5) Uani 1 1 d U . .
C32 C 0.4833(2) 0.70886(16) 0.70995(17) 0.0242(4) Uani 1 1 d U . .
C33 C 0.4991(2) 0.69328(16) 0.81043(18) 0.0269(5) Uani 1 1 d U . .
C39 C 0.6054(2) 0.50512(19) 0.95116(19) 0.0364(6) Uani 1 1 d U . .
H39 H 0.6747 0.5090 1.0155 0.044 Uiso 1 1 calc R . .
C36 C 0.4744(2) 0.80083(16) 0.68748(18) 0.0264(5) Uani 1 1 d U . .
C37 C 0.5004(2) 0.59309(17) 0.83351(17) 0.0270(5) Uani 1 1 d U . .
C34 C 0.5083(2) 0.77154(18) 0.88804(19) 0.0342(5) Uani 1 1 d U . .
H34 H 0.5200 0.7626 0.9552 0.041 Uiso 1 1 calc R . .
O2 O 0.58775(14) 0.62031(11) 0.65340(12) 0.0268(3) Uani 1 1 d U . .
C46 C 0.4802(2) 0.62651(15) 0.62711(17) 0.0228(4) Uani 1 1 d U . .
C44 C 0.4584(2) 0.82108(16) 0.58240(18) 0.0266(5) Uani 1 1 d U . .
C47 C 0.3956(2) 0.49177(17) 0.76024(18) 0.0306(5) Uani 1 1 d U . .
H47 H 0.3245 0.4871 0.6967 0.037 Uiso 1 1 calc R . .
C42 C 0.5483(2) 0.82317(16) 0.54715(19) 0.0302(5) Uani 1 1 d U . .
H42 H 0.6188 0.8092 0.5887 0.036 Uiso 1 1 calc R . .
C45 C 0.3541(2) 0.84262(17) 0.51886(19) 0.0335(5) Uani 1 1 d U . .
H45 H 0.2928 0.8418 0.5411 0.040 Uiso 1 1 calc R . .
C48 C 0.3958(2) 0.39751(18) 0.78070(19) 0.0351(5) Uani 1 1 d U . .
H48 H 0.3260 0.3301 0.7318 0.042 Uiso 1 1 calc R . .
C43 C 0.5356(2) 0.84547(17) 0.4517(2) 0.0360(6) Uani 1 1 d U . .
H43 H 0.5963 0.8464 0.4286 0.043 Uiso 1 1 calc R . .
C49 C 0.5003(2) 0.86291(18) 0.8663(2) 0.0382(6) Uani 1 1 d U . .
H49 H 0.5068 0.9149 0.9190 0.046 Uiso 1 1 calc R . .
O1 O 0.56966(17) 0.61911(14) 0.43702(14) 0.0314(4) Uani 1 1 d DU . .
O3 O 0.37028(14) 0.56924(11) 0.53895(11) 0.0271(3) Uani 1 1 d U . .
F2 F 0.41749(17) 0.88676(12) 0.29655(12) 0.0564(4) Uani 1 1 d U . .
C52 C 0.3402(3) 0.86529(18) 0.4231(2) 0.0395(6) Uani 1 1 d U . .
H52 H 0.2703 0.8796 0.3810 0.047 Uiso 1 1 calc R . .
C50 C 0.4314(3) 0.86613(18) 0.3921(2) 0.0375(6) Uani 1 1 d U . .
Cl4 Cl 0.19113(10) 0.64051(9) 0.86998(9) 0.0926(3) Uani 1 1 d U . .
Cl3 Cl 0.11997(12) 0.59514(9) 0.64038(10) 0.0975(3) Uani 1 1 d U . .
C54 C 0.1409(3) 0.6826(3) 0.7539(3) 0.0773(11) Uani 1 1 d U . .
H54A H 0.0568 0.6847 0.7354 0.093 Uiso 1 1 calc R . .
H54B H 0.2080 0.7550 0.7711 0.093 Uiso 1 1 calc R . .
H2 H 0.640(4) 0.684(3) 0.453(3) 0.086(11) Uiso 1 1 d . . .
H1 H 0.542(4) 0.587(3) 0.3657(17) 0.105(14) Uiso 1 1 d D . .
C31 C 0.7724(18) 0.4158(15) 0.7059(14) 0.038(3) Uani 0.50 1 d PU . .
H31A H 0.8481 0.4160 0.7001 0.046 Uiso 0.50 1 calc PR . .
H31B H 0.6901 0.3578 0.6439 0.046 Uiso 0.50 1 calc PR . .
C28 C 0.8354(12) 0.5862(8) 0.8204(12) 0.035(2) Uani 0.50 1 d PU . .
H28A H 0.7727 0.6057 0.8314 0.042 Uiso 0.50 1 calc PR . .
H28B H 0.9126 0.6517 0.8362 0.042 Uiso 0.50 1 calc PR . .
C29 C 0.8795(10) 0.5224(8) 0.8955(10) 0.0379(18) Uani 0.50 1 d PU . .
H29A H 0.8636 0.5335 0.9568 0.045 Uiso 0.50 1 calc PR . .
H29B H 0.9736 0.5411 0.9237 0.045 Uiso 0.50 1 calc PR . .
C30 C 0.7839(8) 0.4022(8) 0.8122(8) 0.051(2) Uani 0.50 1 d PU . .
H30A H 0.8240 0.3550 0.8336 0.061 Uiso 0.50 1 calc PR . .
H30B H 0.6969 0.3736 0.8076 0.061 Uiso 0.50 1 calc PR . .
C30A C 0.8447(10) 0.4090(8) 0.8074(8) 0.071(3) Uani 0.50 1 d PU . .
H30C H 0.7814 0.3398 0.8015 0.085 Uiso 0.50 1 calc PR . .
H30D H 0.9323 0.4110 0.8353 0.085 Uiso 0.50 1 calc PR . .
C31A C 0.7990(19) 0.4251(17) 0.6958(15) 0.043(3) Uani 0.50 1 d PU . .
H31C H 0.8688 0.4403 0.6764 0.051 Uiso 0.50 1 calc PR . .
H31D H 0.7186 0.3613 0.6390 0.051 Uiso 0.50 1 calc PR . .
C29A C 0.8512(16) 0.4908(12) 0.8762(12) 0.083(4) Uani 0.50 1 d PU . .
H29C H 0.9433 0.5344 0.9358 0.099 Uiso 0.50 1 calc PR . .
H29D H 0.7962 0.4607 0.9082 0.099 Uiso 0.50 1 calc PR . .
C28A C 0.8052(15) 0.5582(9) 0.8184(14) 0.055(3) Uani 0.50 1 d PU . .
H28C H 0.7272 0.5564 0.8212 0.066 Uiso 0.50 1 calc PR . .
H28D H 0.8755 0.6323 0.8516 0.066 Uiso 0.50 1 calc PR . .


_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 O4 2.0772(18) . ?
Mn1 O3 2.0794(17) 2_666 ?
Mn1 O2 2.0868(15) . ?
Mn1 O6 2.1474(16) . ?
Mn1 O1 2.2154(17) . ?
O6 C28A 1.412(17) . ?
O6 C31 1.41(2) . ?
O6 C31A 1.45(2) . ?
O6 C28 1.450(15) . ?
O4 C7 1.265(2) . ?
O5 C7 1.255(3) . ?
F3 C14 1.373(3) . ?
C17 C21 1.393(3) . ?
C17 C18 1.398(3) . ?
C17 C10 1.489(3) . ?
C11 C12 1.386(3) . ?
C11 C23 1.398(3) . ?
C11 C9 1.491(3) . ?
C10 C22 1.393(3) . ?
C10 C8 1.405(3) . ?
C15 C14 1.361(4) . ?
C15 C23 1.392(3) . ?
C19 C20 1.371(3) . ?
C19 C18 1.385(3) . ?
C8 C9 1.403(3) . ?
C8 C7 1.516(3) . ?
C9 C24 1.399(3) . ?
C21 C27 1.384(4) . ?
C20 F4 1.368(3) . ?
C20 C27 1.372(4) . ?
C13 C14 1.364(4) . ?
C13 C12 1.401(4) . ?
C22 C25 1.382(4) . ?
C24 C25 1.380(3) . ?
F1 C40 1.361(2) . ?
C38 C39 1.385(3) . ?
C38 C37 1.392(3) . ?
C35 C49 1.379(3) . ?
C35 C36 1.394(3) . ?
C40 C48 1.372(3) . ?
C40 C39 1.375(3) . ?
C32 C36 1.402(3) . ?
C32 C33 1.407(3) . ?
C32 C46 1.516(3) . ?
C33 C34 1.388(3) . ?
C33 C37 1.491(3) . ?
C36 C44 1.492(3) . ?
C37 C47 1.396(3) . ?
C34 C49 1.387(3) . ?
O2 C46 1.259(2) . ?
C46 O3 1.258(3) . ?
C44 C42 1.385(3) . ?
C44 C45 1.392(3) . ?
C47 C48 1.394(3) . ?
C42 C43 1.381(3) . ?
C45 C52 1.384(3) . ?
C43 C50 1.369(3) . ?
O3 Mn1 2.0794(17) 2_666 ?
F2 C50 1.370(3) . ?
C52 C50 1.364(4) . ?
Cl4 C54 1.757(3) . ?
Cl3 C54 1.755(4) . ?
C31 C30 1.491(17) . ?
C28 C29 1.530(19) . ?
C29 C30 1.591(13) . ?
C30A C29A 1.364(16) . ?
C30A C31A 1.515(19) . ?
C29A C28A 1.44(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
O4 Mn1 O3 112.77(7) . 2_666 ?
O4 Mn1 O2 109.43(6) . . ?
O3 Mn1 O2 137.73(6) 2_666 . ?
O4 Mn1 O6 91.40(7) . . ?
O3 Mn1 O6 90.48(6) 2_666 . ?
O2 Mn1 O6 90.90(6) . . ?
O4 Mn1 O1 91.45(7) . . ?
O3 Mn1 O1 89.35(7) 2_666 . ?
O2 Mn1 O1 87.19(6) . . ?
O6 Mn1 O1 176.97(7) . . ?
C28A O6 C31 101.2(9) . . ?
C28A O6 C31A 109.8(9) . . ?
C31 O6 C31A 15.9(11) . . ?
C28A O6 C28 16.8(8) . . ?
C31 O6 C28 111.2(9) . . ?
C31A O6 C28 115.8(9) . . ?
C28A O6 Mn1 125.5(6) . . ?
C31 O6 Mn1 129.9(7) . . ?
C31A O6 Mn1 124.5(7) . . ?
C28 O6 Mn1 118.6(5) . . ?
C7 O4 Mn1 128.66(14) . . ?
C21 C17 C18 118.2(2) . . ?
C21 C17 C10 120.5(2) . . ?
C18 C17 C10 121.1(2) . . ?
C12 C11 C23 119.1(2) . . ?
C12 C11 C9 120.1(2) . . ?
C23 C11 C9 120.7(2) . . ?
C22 C10 C8 118.8(2) . . ?
C22 C10 C17 118.1(2) . . ?
C8 C10 C17 123.0(2) . . ?
C14 C15 C23 117.9(3) . . ?
C20 C19 C18 118.2(2) . . ?
C9 C8 C10 120.4(2) . . ?
C9 C8 C7 120.2(2) . . ?
C10 C8 C7 119.3(2) . . ?
C19 C18 C17 121.2(2) . . ?
C24 C9 C8 118.7(2) . . ?
C24 C9 C11 118.1(2) . . ?
C8 C9 C11 123.1(2) . . ?
C27 C21 C17 121.1(2) . . ?
F4 C20 C19 118.1(2) . . ?
F4 C20 C27 119.1(2) . . ?
C19 C20 C27 122.9(2) . . ?
O5 C7 O4 125.6(2) . . ?
O5 C7 C8 117.49(19) . . ?
O4 C7 C8 116.87(19) . . ?
C14 C13 C12 118.1(3) . . ?
C11 C12 C13 120.3(3) . . ?
C15 C14 C13 123.9(2) . . ?
C15 C14 F3 117.4(3) . . ?
C13 C14 F3 118.7(3) . . ?
C25 C22 C10 121.3(2) . . ?
C20 C27 C21 118.4(2) . . ?
C25 C24 C9 121.2(2) . . ?
C15 C23 C11 120.7(2) . . ?
C24 C25 C22 119.5(2) . . ?
C39 C38 C37 121.2(2) . . ?
C49 C35 C36 120.8(2) . . ?
F1 C40 C48 118.5(2) . . ?
F1 C40 C39 118.6(2) . . ?
C48 C40 C39 122.9(2) . . ?
C36 C32 C33 120.67(19) . . ?
C36 C32 C46 120.07(19) . . ?
C33 C32 C46 119.24(18) . . ?
C34 C33 C32 118.9(2) . . ?
C34 C33 C37 119.3(2) . . ?
C32 C33 C37 121.70(19) . . ?
C40 C39 C38 118.3(2) . . ?
C35 C36 C32 118.7(2) . . ?
C35 C36 C44 118.75(19) . . ?
C32 C36 C44 122.56(19) . . ?
C38 C37 C47 118.4(2) . . ?
C38 C37 C33 121.1(2) . . ?
C47 C37 C33 120.5(2) . . ?
C49 C34 C33 120.6(2) . . ?
C46 O2 Mn1 138.18(14) . . ?
O3 C46 O2 125.58(19) . . ?
O3 C46 C32 117.45(19) . . ?
O2 C46 C32 116.95(18) . . ?
C42 C44 C45 118.0(2) . . ?
C42 C44 C36 121.70(19) . . ?
C45 C44 C36 120.2(2) . . ?
C48 C47 C37 121.1(2) . . ?
C43 C42 C44 121.5(2) . . ?
C52 C45 C44 121.2(2) . . ?
C40 C48 C47 118.0(2) . . ?
C50 C43 C42 118.2(2) . . ?
C35 C49 C34 120.3(2) . . ?
C46 O3 Mn1 126.47(14) . 2_666 ?
C50 C52 C45 118.4(2) . . ?
C52 C50 C43 122.7(2) . . ?
C52 C50 F2 119.0(2) . . ?
C43 C50 F2 118.3(2) . . ?
Cl3 C54 Cl4 111.14(18) . . ?
O6 C31 C30 105.4(11) . . ?
O6 C28 C29 106.5(8) . . ?
C28 C29 C30 100.9(8) . . ?
C31 C30 C29 102.3(10) . . ?
C29A C30A C31A 107.0(12) . . ?
O6 C31A C30A 104.9(12) . . ?
C30A C29A C28A 111.4(13) . . ?
O6 C28A C29A 106.7(11) . . ?

_diffrn_measured_fraction_theta_max 0.896
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_measured_fraction_theta_full 'ACTA 50'
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.083
_database_code_depnum_ccdc_archive 'CCDC 923655'
#######################################################################
#
#                 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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H50 F4 Mn O12'
_chemical_formula_weight         925.80

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'
F F 0.0171 0.0103 '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           Triclinic
_symmetry_space_group_name_H-M   'P-1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3219(2)
_cell_length_b                   13.7116(2)
_cell_length_c                   15.3645(3)
_cell_angle_alpha                109.244(10)
_cell_angle_beta                 90.104(10)
_cell_angle_gamma                100.722(10)
_cell_volume                     2207.48(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.34

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             966
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39434
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         28.38
_reflns_number_total             10882
_reflns_number_gt                9375
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART  (Bruker, 2000)'
_computing_cell_refinement       'SAINT  (Bruker, 2000)'
_computing_data_reduction        'SAINT  (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.0736P)²+1.5798P] 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         10882
_refine_ls_number_parameters     601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1324
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.0000 0.5000 0.0000 0.01639(9) Uani 1 2 d S . .
Mn2 Mn 0.5000 0.5000 0.0000 0.01710(9) Uani 1 2 d S . .
O6 O 0.04151(11) 0.65039(9) 0.10960(8) 0.0220(2) Uani 1 1 d . . .
H1 H -0.0091 0.6528 0.1479 0.033 Uiso 1 1 calc R . .
O7 O -0.15302(11) 0.45449(10) 0.07699(8) 0.0216(2) Uani 1 1 d . . .
H2 H -0.1542 0.5027 0.1256 0.032 Uiso 1 1 calc R . .
O4 O 0.29134(11) 0.53305(9) 0.21835(8) 0.0225(2) Uani 1 1 d . . .
O5 O 0.12818(11) 0.43494(10) 0.06422(9) 0.0242(3) Uani 1 1 d . . .
H3 H 0.1012 0.3724 0.0554 0.036 Uiso 1 1 calc R . .
O3 O 0.25937(11) 0.67822(9) 0.19525(8) 0.0215(2) Uani 1 1 d . . .
O2 O 0.87778(11) 0.62513(10) 0.23612(8) 0.0241(3) Uani 1 1 d . . .
O10 O 0.49418(11) 0.48243(10) 0.13530(8) 0.0240(3) Uani 1 1 d . . .
H4 H 0.5503 0.5242 0.1694 0.036 Uiso 1 1 calc R . .
O9 O 0.37976(11) 0.61813(10) 0.03750(9) 0.0237(3) Uani 1 1 d . . .
H5 H 0.4144 0.6731 0.0310 0.036 Uiso 1 1 calc R . .
O8 O 0.66516(12) 0.61894(10) 0.04306(9) 0.0255(3) Uani 1 1 d . . .
H50 H 0.6839 0.6300 0.0975 0.038 Uiso 1 1 calc R . .
O1 O 0.68773(11) 0.63784(11) 0.21792(8) 0.0276(3) Uani 1 1 d . . .
F1 F 0.45406(13) 0.24344(10) 0.27242(9) 0.0435(3) Uani 1 1 d . . .
C2 C 0.77780(14) 0.71142(13) 0.36906(11) 0.0173(3) Uani 1 1 d . . .
C1 C 0.78320(14) 0.65379(12) 0.26666(11) 0.0170(3) Uani 1 1 d . . .
C3 C 0.69625(15) 0.66444(13) 0.41931(11) 0.0198(3) Uani 1 1 d . . .
C7 C 0.84179(15) 0.81551(13) 0.41029(11) 0.0208(3) Uani 1 1 d . . .
C20 C 0.27576(14) 0.62650(13) 0.24731(11) 0.0183(3) Uani 1 1 d . . .
F3 F -0.08870(13) 0.22560(10) 0.27033(11) 0.0458(3) Uani 1 1 d . . .
C21 C 0.27446(14) 0.68093(13) 0.35085(11) 0.0196(3) Uani 1 1 d . . .
C8 C 0.92611(15) 0.86909(13) 0.35844(11) 0.0204(3) Uani 1 1 d . . .
C14 C 0.63155(15) 0.55298(13) 0.37875(11) 0.0204(3) Uani 1 1 d . . .
C15 C 0.69607(16) 0.47234(14) 0.34547(12) 0.0241(3) Uani 1 1 d . . .
H6 H 0.7797 0.4889 0.3471 0.029 Uiso 1 1 calc R . .
C22 C 0.33937(16) 0.78449(14) 0.39289(12) 0.0242(3) Uani 1 1 d . . .
C13 C 1.03369(16) 0.83659(13) 0.33015(12) 0.0238(3) Uani 1 1 d . . .
H7 H 1.0536 0.7805 0.3443 0.029 Uiso 1 1 calc R . .
C28 C 0.14042(17) 0.44440(16) 0.40756(13) 0.0282(4) Uani 1 1 d . . .
H8 H 0.1960 0.4613 0.4575 0.034 Uiso 1 1 calc R . .
C26 C 0.20628(15) 0.62806(14) 0.40455(12) 0.0232(3) Uani 1 1 d . . .
F2 F 1.15582(14) 1.01878(11) 0.21350(10) 0.0497(4) Uani 1 1 d . . .
C32 C 0.04764(15) 0.49273(14) 0.29145(12) 0.0232(3) Uani 1 1 d . . .
H9 H 0.0407 0.5422 0.2634 0.028 Uiso 1 1 calc R . .
C5 C 0.74052(19) 0.82559(16) 0.55065(13) 0.0307(4) Uani 1 1 d . . .
H10A H 0.7278 0.8637 0.6111 0.037 Uiso 1 1 calc R . .
C19 C 0.50610(16) 0.52711(15) 0.37501(13) 0.0251(3) Uani 1 1 d . . .
H11 H 0.4623 0.5802 0.3977 0.030 Uiso 1 1 calc R . .
C17 C 0.51304(18) 0.34568(15) 0.30712(13) 0.0289(4) Uani 1 1 d . . .
C33 C 0.42088(15) 0.84378(14) 0.34346(12) 0.0229(3) Uani 1 1 d . . .
C16 C 0.63706(18) 0.36751(15) 0.30991(13) 0.0290(4) Uani 1 1 d . . .
H12 H 0.6801 0.3137 0.2886 0.035 Uiso 1 1 calc R . .
C27 C 0.13162(15) 0.51979(14) 0.36596(12) 0.0217(3) Uani 1 1 d . . .
C4 C 0.67808(17) 0.72272(15) 0.50993(12) 0.0269(4) Uani 1 1 d . . .
H13 H 0.6236 0.6923 0.5434 0.032 Uiso 1 1 calc R . .
C18 C 0.44567(17) 0.42282(16) 0.33769(14) 0.0301(4) Uani 1 1 d . . .
H14 H 0.3619 0.4057 0.3335 0.036 Uiso 1 1 calc R . .
C34 C 0.50956(16) 0.80022(14) 0.28996(13) 0.0265(4) Uani 1 1 d . . .
H15 H 0.5158 0.7313 0.2824 0.032 Uiso 1 1 calc R . .
C31 C -0.02589(16) 0.39354(15) 0.25821(13) 0.0268(4) Uani 1 1 d . . .
H16 H -0.0814 0.3757 0.2081 0.032 Uiso 1 1 calc R . .
F4 F 0.65482(14) 1.01762(11) 0.21973(11) 0.0513(4) Uani 1 1 d . . .
C12 C 1.11141(17) 0.88652(14) 0.28126(13) 0.0286(4) Uani 1 1 d . . .
H17 H 1.1830 0.8646 0.2624 0.034 Uiso 1 1 calc R . .
C38 C 0.41379(17) 0.94800(14) 0.35496(13) 0.0283(4) Uani 1 1 d . . .
H18 H 0.3561 0.9785 0.3915 0.034 Uiso 1 1 calc R . .
C6 C 0.82179(18) 0.87153(15) 0.50137(13) 0.0278(4) Uani 1 1 d . . .
H19A H 0.8636 0.9404 0.5291 0.033 Uiso 1 1 calc R . .
C30 C -0.01432(17) 0.32224(15) 0.30169(15) 0.0300(4) Uani 1 1 d . . .
C29 C 0.06738(18) 0.34472(16) 0.37543(15) 0.0326(4) Uani 1 1 d . . .
H20 H 0.0735 0.2946 0.4030 0.039 Uiso 1 1 calc R . .
C35 C 0.58831(18) 0.85781(16) 0.24797(15) 0.0331(4) Uani 1 1 d . . .
H21 H 0.6474 0.8285 0.2123 0.040 Uiso 1 1 calc R . .
C9 C 0.89882(17) 0.95458(14) 0.33794(14) 0.0285(4) Uani 1 1 d . . .
H22A H 0.8282 0.9780 0.3574 0.034 Uiso 1 1 calc R . .
C37 C 0.49155(19) 1.00664(15) 0.31261(14) 0.0325(4) Uani 1 1 d . . .
H23 H 0.4859 1.0756 0.3195 0.039 Uiso 1 1 calc R . .
C25 C 0.2034(2) 0.68075(17) 0.49926(13) 0.0344(4) Uani 1 1 d . . .
H24 H 0.1592 0.6463 0.5353 0.041 Uiso 1 1 calc R . .
C24 C 0.2653(2) 0.78343(19) 0.54016(14) 0.0429(5) Uani 1 1 d . . .
H25 H 0.2614 0.8180 0.6030 0.052 Uiso 1 1 calc R . .
C11 C 1.07966(19) 0.96925(15) 0.26156(13) 0.0320(4) Uani 1 1 d . . .
C23 C 0.3327(2) 0.83430(17) 0.48775(13) 0.0362(5) Uani 1 1 d . . .
H26 H 0.3745 0.9031 0.5159 0.043 Uiso 1 1 calc R . .
C10 C 0.9756(2) 1.00536(16) 0.28882(15) 0.0352(4) Uani 1 1 d . . .
H27A H 0.9571 1.0621 0.2748 0.042 Uiso 1 1 calc R . .
C36 C 0.57688(18) 0.96006(16) 0.26040(15) 0.0337(4) Uani 1 1 d . . .
O11 O 0.44077(15) 0.81198(13) 1.02471(12) 0.0436(4) Uani 1 1 d . . .
C42 C 0.3587(3) 0.87032(19) 1.08085(16) 0.0461(6) Uani 1 1 d . . .
H28A H 0.3932 0.9451 1.1036 0.055 Uiso 1 1 calc R . .
H29B H 0.3396 0.8469 1.1332 0.055 Uiso 1 1 calc R . .
C41 C 0.2492(3) 0.8483(3) 1.0186(2) 0.0590(7) Uani 1 1 d . . .
H30A H 0.2074 0.9069 1.0365 0.071 Uiso 1 1 calc R . .
H31B H 0.1943 0.7850 1.0188 0.071 Uiso 1 1 calc R . .
C39 C 0.4164(3) 0.8063(3) 0.9315(2) 0.0692(9) Uani 1 1 d . . .
H32A H 0.4156 0.7356 0.8894 0.083 Uiso 1 1 calc R . .
H33B H 0.4782 0.8549 0.9146 0.083 Uiso 1 1 calc R . .
C40 C 0.2988(4) 0.8340(4) 0.9260(2) 0.0913(13) Uani 1 1 d . . .
H34A H 0.2457 0.7784 0.8783 0.110 Uiso 1 1 calc R . .
H35B H 0.3072 0.8987 0.9117 0.110 Uiso 1 1 calc R . .
H36 H 0.113(3) 0.668(2) 0.1409(19) 0.045(7) Uiso 1 1 d . . .
H37 H 0.178(2) 0.472(2) 0.1156(18) 0.037(6) Uiso 1 1 d . . .
H38B H 0.429(3) 0.492(2) 0.165(2) 0.052(8) Uiso 1 1 d . . .
H39 H -0.222(3) 0.433(2) 0.048(2) 0.054(8) Uiso 1 1 d . . .
C44 C 0.7490(4) 0.8369(5) 0.9404(4) 0.1122(18) Uani 1 1 d . . .
H44A H 0.6799 0.7884 0.9494 0.135 Uiso 1 1 calc R . .
H44B H 0.7212 0.8839 0.9132 0.135 Uiso 1 1 calc R . .
O12 O 0.9202(2) 0.76634(16) 0.94456(16) 0.0633(5) Uani 1 1 d . . .
H40C H 0.346(2) 0.6303(19) 0.0870(18) 0.035(6) Uiso 1 1 d . . .
C46 C 0.8229(6) 0.8980(5) 1.0303(3) 0.141(3) Uani 1 1 d . . .
H46A H 0.8643 0.9662 1.0293 0.169 Uiso 1 1 calc R . .
H46B H 0.7717 0.9087 1.0818 0.169 Uiso 1 1 calc R . .
C43 C 0.8318(5) 0.7817(3) 0.8840(3) 0.0906(13) Uani 1 1 d . . .
H43A H 0.8716 0.8221 0.8473 0.109 Uiso 1 1 calc R . .
H43B H 0.7894 0.7141 0.8424 0.109 Uiso 1 1 calc R . .
C45 C 0.9064(3) 0.8366(2) 1.0382(2) 0.0702(9) Uani 1 1 d . . .
H45A H 0.8773 0.7955 1.0773 0.084 Uiso 1 1 calc R . .
H45B H 0.9832 0.8815 1.0654 0.084 Uiso 1 1 calc R . .
H49D H 0.735(4) 0.601(3) 0.008(3) 0.103(14) Uiso 1 1 d . . .


_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 O6 2.1579(12) 2_565 ?
Mn1 O6 2.1579(12) . ?
Mn1 O7 2.2095(12) 2_565 ?
Mn1 O7 2.2095(12) . ?
Mn1 O5 2.2209(12) 2_565 ?
Mn1 O5 2.2209(12) . ?
Mn2 O10 2.1699(12) . ?
Mn2 O10 2.1699(12) 2_665 ?
Mn2 O8 2.1779(12) 2_665 ?
Mn2 O8 2.1779(12) . ?
Mn2 O9 2.2398(12) 2_665 ?
Mn2 O9 2.2398(12) . ?
O4 C20 1.257(2) . ?
O3 C20 1.265(2) . ?
O2 C1 1.2483(19) . ?
O1 C1 1.256(2) . ?
F1 C17 1.361(2) . ?
C2 C3 1.404(2) . ?
C2 C7 1.407(2) . ?
C2 C1 1.517(2) . ?
C3 C4 1.396(2) . ?
C3 C14 1.488(2) . ?
C7 C6 1.399(2) . ?
C7 C8 1.488(2) . ?
C20 C21 1.520(2) . ?
F3 C30 1.364(2) . ?
C21 C22 1.407(2) . ?
C21 C26 1.411(2) . ?
C8 C9 1.395(2) . ?
C8 C13 1.396(2) . ?
C14 C19 1.395(2) . ?
C14 C15 1.395(2) . ?
C15 C16 1.391(3) . ?
C22 C23 1.400(3) . ?
C22 C33 1.490(3) . ?
C13 C12 1.387(3) . ?
C28 C29 1.389(3) . ?
C28 C27 1.400(2) . ?
C26 C25 1.399(2) . ?
C26 C27 1.490(2) . ?
F2 C11 1.366(2) . ?
C32 C31 1.387(3) . ?
C32 C27 1.392(2) . ?
C5 C6 1.385(3) . ?
C5 C4 1.388(3) . ?
C19 C18 1.391(3) . ?
C17 C18 1.377(3) . ?
C17 C16 1.378(3) . ?
C33 C34 1.394(3) . ?
C33 C38 1.399(3) . ?
C34 C35 1.382(3) . ?
C31 C30 1.377(3) . ?
F4 C36 1.364(2) . ?
C12 C11 1.373(3) . ?
C38 C37 1.389(3) . ?
C30 C29 1.376(3) . ?
C35 C36 1.382(3) . ?
C9 C10 1.391(3) . ?
C37 C36 1.371(3) . ?
C25 C24 1.384(3) . ?
C24 C23 1.375(3) . ?
C11 C10 1.375(3) . ?
O11 C39 1.432(3) . ?
O11 C42 1.440(3) . ?
C42 C41 1.486(4) . ?
C41 C40 1.496(5) . ?
C39 C40 1.461(5) . ?
C44 C43 1.428(6) . ?
C44 C46 1.510(8) . ?
O12 C43 1.454(4) . ?
O12 C45 1.472(4) . ?
C46 C45 1.408(6) . ?

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
O6 Mn1 O6 180.00(9) 2_565 . ?
O6 Mn1 O7 88.11(5) 2_565 2_565 ?
O6 Mn1 O7 91.89(5) . 2_565 ?
O6 Mn1 O7 91.89(5) 2_565 . ?
O6 Mn1 O7 88.11(5) . . ?
O7 Mn1 O7 179.999(1) 2_565 . ?
O6 Mn1 O5 91.86(5) 2_565 2_565 ?
O6 Mn1 O5 88.14(5) . 2_565 ?
O7 Mn1 O5 94.19(5) 2_565 2_565 ?
O7 Mn1 O5 85.81(5) . 2_565 ?
O6 Mn1 O5 88.14(5) 2_565 . ?
O6 Mn1 O5 91.86(5) . . ?
O7 Mn1 O5 85.81(5) 2_565 . ?
O7 Mn1 O5 94.19(5) . . ?
O5 Mn1 O5 180.0 2_565 . ?
O10 Mn2 O10 179.999(1) . 2_665 ?
O10 Mn2 O8 88.68(5) . 2_665 ?
O10 Mn2 O8 91.32(5) 2_665 2_665 ?
O10 Mn2 O8 91.32(5) . . ?
O10 Mn2 O8 88.68(5) 2_665 . ?
O8 Mn2 O8 180.00(6) 2_665 . ?
O10 Mn2 O9 87.61(5) . 2_665 ?
O10 Mn2 O9 92.39(5) 2_665 2_665 ?
O8 Mn2 O9 93.95(5) 2_665 2_665 ?
O8 Mn2 O9 86.05(5) . 2_665 ?
O10 Mn2 O9 92.39(5) . . ?
O10 Mn2 O9 87.61(5) 2_665 . ?
O8 Mn2 O9 86.04(5) 2_665 . ?
O8 Mn2 O9 93.96(5) . . ?
O9 Mn2 O9 179.999(1) 2_665 . ?
C3 C2 C7 120.25(14) . . ?
C3 C2 C1 118.79(14) . . ?
C7 C2 C1 120.47(14) . . ?
O2 C1 O1 124.40(15) . . ?
O2 C1 C2 120.21(14) . . ?
O1 C1 C2 115.38(14) . . ?
C4 C3 C2 119.25(16) . . ?
C4 C3 C14 119.43(15) . . ?
C2 C3 C14 121.30(14) . . ?
C6 C7 C2 119.02(16) . . ?
C6 C7 C8 119.10(15) . . ?
C2 C7 C8 121.83(14) . . ?
O4 C20 O3 123.91(15) . . ?
O4 C20 C21 118.59(15) . . ?
O3 C20 C21 117.50(14) . . ?
C22 C21 C26 120.01(15) . . ?
C22 C21 C20 120.12(15) . . ?
C26 C21 C20 119.86(15) . . ?
C9 C8 C13 118.56(16) . . ?
C9 C8 C7 119.92(16) . . ?
C13 C8 C7 121.51(15) . . ?
C19 C14 C15 118.95(16) . . ?
C19 C14 C3 120.80(15) . . ?
C15 C14 C3 120.24(15) . . ?
C16 C15 C14 120.92(17) . . ?
C23 C22 C21 118.93(17) . . ?
C23 C22 C33 117.09(16) . . ?
C21 C22 C33 123.91(15) . . ?
C12 C13 C8 121.14(17) . . ?
C29 C28 C27 121.02(17) . . ?
C25 C26 C21 118.94(17) . . ?
C25 C26 C27 117.03(16) . . ?
C21 C26 C27 123.97(15) . . ?
C31 C32 C27 121.36(16) . . ?
C6 C5 C4 120.07(16) . . ?
C18 C19 C14 120.79(17) . . ?
F1 C17 C18 118.31(18) . . ?
F1 C17 C16 118.77(18) . . ?
C18 C17 C16 122.92(18) . . ?
C34 C33 C38 118.61(17) . . ?
C34 C33 C22 121.64(16) . . ?
C38 C33 C22 119.63(16) . . ?
C17 C16 C15 118.12(17) . . ?
C32 C27 C28 118.49(17) . . ?
C32 C27 C26 121.27(15) . . ?
C28 C27 C26 120.16(16) . . ?
C5 C4 C3 120.66(17) . . ?
C17 C18 C19 118.27(17) . . ?
C35 C34 C33 121.09(17) . . ?
C30 C31 C32 118.02(17) . . ?
C11 C12 C13 118.09(18) . . ?
C37 C38 C33 121.01(18) . . ?
C5 C6 C7 120.75(17) . . ?
F3 C30 C29 119.02(17) . . ?
F3 C30 C31 117.94(18) . . ?
C29 C30 C31 123.03(18) . . ?
C30 C29 C28 118.08(17) . . ?
C36 C35 C34 118.21(19) . . ?
C10 C9 C8 121.01(18) . . ?
C36 C37 C38 118.12(18) . . ?
C24 C25 C26 120.95(19) . . ?
C23 C24 C25 119.92(18) . . ?
F2 C11 C12 118.38(19) . . ?
F2 C11 C10 118.47(19) . . ?
C12 C11 C10 123.15(18) . . ?
C24 C23 C22 121.23(19) . . ?
C11 C10 C9 118.03(18) . . ?
F4 C36 C37 118.50(19) . . ?
F4 C36 C35 118.54(19) . . ?
C37 C36 C35 122.95(19) . . ?
C39 O11 C42 107.4(2) . . ?
O11 C42 C41 105.1(2) . . ?
C42 C41 C40 103.1(3) . . ?
O11 C39 C40 107.5(2) . . ?
C39 C40 C41 106.6(3) . . ?
C43 C44 C46 103.1(4) . . ?
C43 O12 C45 106.2(3) . . ?
C45 C46 C44 106.0(4) . . ?
C44 C43 O12 108.0(3) . . ?
C46 C45 O12 107.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        28.38
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.541
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 923654'
