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

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H40 Mn3 O12'
_chemical_formula_sum            'C20 H40 Mn3 O12'
_chemical_formula_weight         637.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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                   9.0326(8)
_cell_length_b                   9.2075(12)
_cell_length_c                   17.277(2)
_cell_angle_alpha                102.916(11)
_cell_angle_beta                 91.393(9)
_cell_angle_gamma                111.202(10)
_cell_volume                     1297.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2774
_cell_measurement_theta_min      5.2837
_cell_measurement_theta_max      71.6088

_exptl_crystal_description       Rod
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             662
_exptl_absorpt_coefficient_mu    12.224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66478
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7567
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         5.29
_diffrn_reflns_theta_max         67.00
_reflns_number_total             4585
_reflns_number_gt                3361
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD'
_computing_cell_refinement       'CrysAlis RED'
_computing_data_reduction        'CrysAlis RED'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
 DIAMOND (Brandenburg, 2006)
 MERCURY (Bruno et al. 2002)
;

_computing_publication_material  'WINGX (Farrugia, 1999)'

_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 positions of the hydroxy
 H-atoms (H9 and H10) of the two coordinated methanol molecules were initially
 located in a difference Fourier map, their positional parameters were refined 
and the corresponding O--H distances were adjusted by means of soft restraints (DFIX). 
All other H-atoms (attached to carbon atoms) were placed in geometrically idealized 
positions and constrained to ride on their parent atoms [C--H = 0.96 A and
 Uiso(H) = 1.5 Ueq(C) for CH3 groups, and C--H = 0.97 A and Uiso(H) = 1.2 Ueq(C) for CH2 groups]. 

;

_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)+(0.0783P)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         4585
_refine_ls_number_parameters     322
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1410
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.040
_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 -0.25195(7) 0.47674(8) 0.24770(4) 0.01999(18) Uani 1 1 d . . .
Mn2 Mn 0.09908(7) 0.49366(7) 0.24511(4) 0.01675(17) Uani 1 1 d . . .
Mn3 Mn 0.40599(7) 0.45923(7) 0.25126(4) 0.01728(18) Uani 1 1 d . . .
O1 O -0.0182(3) 0.5789(3) 0.31700(16) 0.0206(6) Uani 1 1 d . . .
O2 O 0.2920(3) 0.5730(3) 0.31580(16) 0.0170(5) Uani 1 1 d . . .
O3 O 0.5783(3) 0.5157(3) 0.32894(17) 0.0215(6) Uani 1 1 d . . .
O4 O -0.0837(3) 0.4164(4) 0.17113(17) 0.0239(6) Uani 1 1 d . . .
O5 O 0.2294(3) 0.4171(3) 0.17433(16) 0.0180(5) Uani 1 1 d . . .
O6 O 0.5118(3) 0.3490(3) 0.18302(17) 0.0210(6) Uani 1 1 d . . .
O7 O 0.0222(3) 0.2606(3) 0.28773(18) 0.0215(6) Uani 1 1 d . . .
O8 O 0.2614(3) 0.2400(4) 0.29045(19) 0.0253(6) Uani 1 1 d . . .
O9 O -0.2762(4) 0.2602(4) 0.2902(3) 0.0409(9) Uani 1 1 d D . .
H9 H -0.197(5) 0.235(9) 0.291(4) 0.061 Uiso 1 1 d D . .
O10 O 0.2293(4) 0.7318(4) 0.2073(2) 0.0333(7) Uani 1 1 d D . .
H10 H 0.322(3) 0.739(8) 0.201(4) 0.050 Uiso 1 1 d D . .
O11 O 0.5284(3) 0.6941(4) 0.20994(18) 0.0248(6) Uani 1 1 d . . .
O12 O -0.2256(3) 0.6863(4) 0.2066(2) 0.0287(7) Uani 1 1 d . . .
C1 C 0.0252(5) 0.6373(6) 0.4005(3) 0.0280(9) Uani 1 1 d . . .
H1A H -0.0688 0.5953 0.4270 0.034 Uiso 1 1 calc R . .
H1B H 0.0592 0.7535 0.4140 0.034 Uiso 1 1 calc R . .
C2 C 0.1577(5) 0.5940(6) 0.4332(3) 0.0291(9) Uani 1 1 d . . .
H2A H 0.1203 0.4778 0.4227 0.035 Uiso 1 1 calc R . .
H2B H 0.1759 0.6366 0.4907 0.035 Uiso 1 1 calc R . .
C3 C 0.3188(5) 0.6547(5) 0.3994(2) 0.0223(8) Uani 1 1 d . . .
C4 C 0.4413(6) 0.6103(6) 0.4396(3) 0.0323(10) Uani 1 1 d . . .
H4A H 0.3924 0.4980 0.4405 0.039 Uiso 1 1 calc R . .
H4B H 0.4681 0.6733 0.4947 0.039 Uiso 1 1 calc R . .
C5 C 0.5982(5) 0.6355(6) 0.4005(3) 0.0305(10) Uani 1 1 d . . .
H5A H 0.6361 0.7403 0.3888 0.037 Uiso 1 1 calc R . .
H5B H 0.6789 0.6343 0.4381 0.037 Uiso 1 1 calc R . .
C6 C 0.3734(6) 0.8356(6) 0.4064(3) 0.0366(11) Uani 1 1 d . . .
H6A H 0.2915 0.8570 0.3801 0.055 Uiso 1 1 calc R . .
H6B H 0.4697 0.8709 0.3816 0.055 Uiso 1 1 calc R . .
H6C H 0.3933 0.8924 0.4618 0.055 Uiso 1 1 calc R . .
C7 C -0.0848(5) 0.3498(5) 0.0894(3) 0.0261(9) Uani 1 1 d . . .
H7A H -0.0433 0.4366 0.0630 0.031 Uiso 1 1 calc R . .
H7B H -0.1944 0.2864 0.0662 0.031 Uiso 1 1 calc R . .
C8 C 0.0137(5) 0.2432(5) 0.0726(3) 0.0269(9) Uani 1 1 d . . .
H8A H -0.0218 0.1629 0.1032 0.032 Uiso 1 1 calc R . .
H8B H -0.0099 0.1868 0.0165 0.032 Uiso 1 1 calc R . .
C9 C 0.1957(5) 0.3301(5) 0.0920(2) 0.0185(8) Uani 1 1 d . . .
C10 C 0.2731(5) 0.2052(5) 0.0821(3) 0.0255(9) Uani 1 1 d . . .
H10A H 0.2457 0.1405 0.0273 0.031 Uiso 1 1 calc R . .
H10B H 0.2272 0.1342 0.1165 0.031 Uiso 1 1 calc R . .
C11 C 0.4566(5) 0.2741(6) 0.1015(3) 0.0273(9) Uani 1 1 d . . .
H11A H 0.4950 0.1876 0.0848 0.033 Uiso 1 1 calc R . .
H11B H 0.5026 0.3520 0.0704 0.033 Uiso 1 1 calc R . .
C12 C 0.2643(5) 0.4488(5) 0.0399(3) 0.0274(9) Uani 1 1 d . . .
H12A H 0.2138 0.5257 0.0476 0.041 Uiso 1 1 calc R . .
H12B H 0.2445 0.3910 -0.0153 0.041 Uiso 1 1 calc R . .
H12C H 0.3774 0.5038 0.0550 0.041 Uiso 1 1 calc R . .
C13 C 0.1187(5) 0.1979(5) 0.3045(3) 0.0225(8) Uani 1 1 d . . .
C14 C 0.0594(6) 0.0603(6) 0.3458(3) 0.0359(11) Uani 1 1 d . . .
H14A H 0.0223 -0.0403 0.3049 0.043 Uiso 1 1 calc R . .
H14B H 0.1497 0.0631 0.3784 0.043 Uiso 1 1 calc R . .
C15 C -0.0698(8) 0.0591(7) 0.3968(4) 0.0510(15) Uani 1 1 d . . .
H15A H -0.0975 -0.0323 0.4194 0.076 Uiso 1 1 calc R . .
H15B H -0.1618 0.0528 0.3652 0.076 Uiso 1 1 calc R . .
H15C H -0.0339 0.1560 0.4391 0.076 Uiso 1 1 calc R . .
C16 C 0.6703(5) 0.7434(5) 0.1938(3) 0.0231(8) Uani 1 1 d . . .
C17 C 0.7283(5) 0.8867(5) 0.1556(3) 0.0268(9) Uani 1 1 d . . .
H17A H 0.7948 0.9813 0.1963 0.032 Uiso 1 1 calc R . .
H17B H 0.7949 0.8656 0.1149 0.032 Uiso 1 1 calc R . .
C18 C 0.5973(5) 0.9246(5) 0.1180(3) 0.0291(9) Uani 1 1 d . . .
H18A H 0.6447 1.0155 0.0960 0.044 Uiso 1 1 calc R . .
H18B H 0.5320 0.9488 0.1580 0.044 Uiso 1 1 calc R . .
H18C H 0.5325 0.8332 0.0763 0.044 Uiso 1 1 calc R . .
C19 C -0.4023(5) 0.1583(5) 0.3237(3) 0.0286(9) Uani 1 1 d . . .
H19A H -0.3727 0.0747 0.3355 0.043 Uiso 1 1 calc R . .
H19B H -0.4972 0.1111 0.2862 0.043 Uiso 1 1 calc R . .
H19C H -0.4222 0.2201 0.3720 0.043 Uiso 1 1 calc R . .
C20 C 0.1802(6) 0.8249(6) 0.1658(3) 0.0325(10) Uani 1 1 d . . .
H20A H 0.2713 0.9169 0.1621 0.049 Uiso 1 1 calc R . .
H20B H 0.1041 0.8601 0.1941 0.049 Uiso 1 1 calc R . .
H20C H 0.1317 0.7613 0.1131 0.049 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 O12 2.139(3) . ?
Mn1 O6 2.161(3) 1_455 ?
Mn1 O1 2.171(3) . ?
Mn1 O3 2.174(3) 1_455 ?
Mn1 O4 2.179(3) . ?
Mn1 O9 2.216(3) . ?
Mn1 Mn3 3.0380(9) 1_455 ?
Mn1 Mn2 3.1196(9) . ?
Mn2 O4 1.873(3) . ?
Mn2 O1 1.874(3) . ?
Mn2 O2 1.907(3) . ?
Mn2 O5 1.914(3) . ?
Mn2 O7 2.299(3) . ?
Mn2 O10 2.330(3) . ?
Mn2 Mn3 2.9040(8) . ?
Mn3 O3 1.870(3) . ?
Mn3 O6 1.885(3) . ?
Mn3 O5 1.918(3) . ?
Mn3 O2 1.928(3) . ?
Mn3 O8 2.233(3) . ?
Mn3 O11 2.326(3) . ?
Mn3 Mn1 3.0380(9) 1_655 ?
O1 C1 1.413(5) . ?
O2 C3 1.441(5) . ?
O3 C5 1.419(5) . ?
O3 Mn1 2.174(3) 1_655 ?
O4 C7 1.406(5) . ?
O5 C9 1.432(5) . ?
O6 C11 1.411(5) . ?
O6 Mn1 2.160(3) 1_655 ?
O7 C13 1.265(5) . ?
O8 C13 1.252(5) . ?
O9 C19 1.419(5) . ?
O9 H9 0.828(10) . ?
O10 C20 1.407(5) . ?
O10 H10 0.829(10) . ?
O11 C16 1.257(5) . ?
O12 C16 1.268(5) 1_455 ?
C1 C2 1.524(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.538(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.514(6) . ?
C3 C6 1.532(6) . ?
C4 C5 1.548(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.535(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.536(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.530(5) . ?
C9 C12 1.537(5) . ?
C10 C11 1.542(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.527(6) . ?
C14 C15 1.478(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O12 1.268(5) 1_655 ?
C16 C17 1.535(5) . ?
C17 C18 1.518(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Mn1 O6 91.59(12) . 1_455 ?
O12 Mn1 O1 95.26(11) . . ?
O6 Mn1 O1 173.15(11) 1_455 . ?
O12 Mn1 O3 92.65(11) . 1_455 ?
O6 Mn1 O3 72.71(11) 1_455 1_455 ?
O1 Mn1 O3 107.12(11) . 1_455 ?
O12 Mn1 O4 93.29(12) . . ?
O6 Mn1 O4 107.40(11) 1_455 . ?
O1 Mn1 O4 72.02(11) . . ?
O3 Mn1 O4 174.05(11) 1_455 . ?
O12 Mn1 O9 179.32(11) . . ?
O6 Mn1 O9 88.95(13) 1_455 . ?
O1 Mn1 O9 84.20(12) . . ?
O3 Mn1 O9 87.91(12) 1_455 . ?
O4 Mn1 O9 86.15(12) . . ?
O12 Mn1 Mn3 81.37(8) . 1_455 ?
O6 Mn1 Mn3 38.01(7) 1_455 1_455 ?
O1 Mn1 Mn3 143.62(8) . 1_455 ?
O3 Mn1 Mn3 37.64(8) 1_455 1_455 ?
O4 Mn1 Mn3 144.08(8) . 1_455 ?
O9 Mn1 Mn3 99.31(8) . 1_455 ?
O12 Mn1 Mn2 98.97(8) . . ?
O6 Mn1 Mn2 142.12(8) 1_455 . ?
O1 Mn1 Mn2 36.17(7) . . ?
O3 Mn1 Mn2 142.04(8) 1_455 . ?
O4 Mn1 Mn2 36.18(8) . . ?
O9 Mn1 Mn2 80.34(8) . . ?
Mn3 Mn1 Mn2 179.59(3) 1_455 . ?
O4 Mn2 O1 86.11(12) . . ?
O4 Mn2 O2 176.94(12) . . ?
O1 Mn2 O2 96.56(12) . . ?
O4 Mn2 O5 96.49(12) . . ?
O1 Mn2 O5 176.77(13) . . ?
O2 Mn2 O5 80.79(11) . . ?
O4 Mn2 O7 92.88(12) . . ?
O1 Mn2 O7 92.04(12) . . ?
O2 Mn2 O7 88.52(11) . . ?
O5 Mn2 O7 89.74(11) . . ?
O4 Mn2 O10 96.90(13) . . ?
O1 Mn2 O10 94.95(12) . . ?
O2 Mn2 O10 81.42(12) . . ?
O5 Mn2 O10 82.86(12) . . ?
O7 Mn2 O10 168.33(11) . . ?
O4 Mn2 Mn3 136.52(9) . . ?
O1 Mn2 Mn3 136.91(9) . . ?
O2 Mn2 Mn3 41.04(8) . . ?
O5 Mn2 Mn3 40.79(8) . . ?
O7 Mn2 Mn3 81.71(7) . . ?
O10 Mn2 Mn3 86.81(8) . . ?
O4 Mn2 Mn1 43.39(9) . . ?
O1 Mn2 Mn1 43.14(9) . . ?
O2 Mn2 Mn1 139.43(8) . . ?
O5 Mn2 Mn1 139.65(9) . . ?
O7 Mn2 Mn1 88.62(7) . . ?
O10 Mn2 Mn1 102.86(8) . . ?
Mn3 Mn2 Mn1 170.33(3) . . ?
O3 Mn3 O6 86.35(12) . . ?
O3 Mn3 O5 175.77(12) . . ?
O6 Mn3 O5 96.89(12) . . ?
O3 Mn3 O2 96.55(12) . . ?
O6 Mn3 O2 176.80(12) . . ?
O5 Mn3 O2 80.15(11) . . ?
O3 Mn3 O8 93.39(12) . . ?
O6 Mn3 O8 92.86(12) . . ?
O5 Mn3 O8 89.17(11) . . ?
O2 Mn3 O8 88.33(11) . . ?
O3 Mn3 O11 91.49(12) . . ?
O6 Mn3 O11 92.39(12) . . ?
O5 Mn3 O11 85.67(11) . . ?
O2 Mn3 O11 86.19(11) . . ?
O8 Mn3 O11 173.05(10) . . ?
O3 Mn3 Mn2 136.51(9) . . ?
O6 Mn3 Mn2 136.78(9) . . ?
O5 Mn3 Mn2 40.67(8) . . ?
O2 Mn3 Mn2 40.52(8) . . ?
O8 Mn3 Mn2 81.31(8) . . ?
O11 Mn3 Mn2 91.74(8) . . ?
O3 Mn3 Mn1 45.24(9) . 1_655 ?
O6 Mn3 Mn1 44.89(9) . 1_655 ?
O5 Mn3 Mn1 136.72(8) . 1_655 ?
O2 Mn3 Mn1 137.30(9) . 1_655 ?
O8 Mn3 Mn1 108.70(8) . 1_655 ?
O11 Mn3 Mn1 78.25(8) . 1_655 ?
Mn2 Mn3 Mn1 169.99(3) . 1_655 ?
C1 O1 Mn2 124.9(2) . . ?
C1 O1 Mn1 130.3(2) . . ?
Mn2 O1 Mn1 100.69(13) . . ?
C3 O2 Mn2 127.9(2) . . ?
C3 O2 Mn3 131.5(2) . . ?
Mn2 O2 Mn3 98.45(13) . . ?
C5 O3 Mn3 120.1(2) . . ?
C5 O3 Mn1 131.4(2) . 1_655 ?
Mn3 O3 Mn1 97.12(12) . 1_655 ?
C7 O4 Mn2 122.9(2) . . ?
C7 O4 Mn1 136.5(2) . . ?
Mn2 O4 Mn1 100.43(13) . . ?
C9 O5 Mn2 131.0(2) . . ?
C9 O5 Mn3 129.7(2) . . ?
Mn2 O5 Mn3 98.54(13) . . ?
C11 O6 Mn3 123.2(2) . . ?
C11 O6 Mn1 132.9(2) . 1_655 ?
Mn3 O6 Mn1 97.10(12) . 1_655 ?
C13 O7 Mn2 123.4(3) . . ?
C13 O8 Mn3 127.5(3) . . ?
C19 O9 Mn1 131.5(3) . . ?
C19 O9 H9 111(5) . . ?
Mn1 O9 H9 117(5) . . ?
C20 O10 Mn2 134.6(3) . . ?
C20 O10 H10 112(5) . . ?
Mn2 O10 H10 108(5) . . ?
C16 O11 Mn3 124.4(3) . . ?
C16 O12 Mn1 129.4(3) 1_455 . ?
O1 C1 C2 114.9(3) . . ?
O1 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
O1 C1 H1B 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 C3 116.1(4) . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
O2 C3 C4 107.9(3) . . ?
O2 C3 C6 108.2(3) . . ?
C4 C3 C6 113.0(4) . . ?
O2 C3 C2 106.9(3) . . ?
C4 C3 C2 110.6(4) . . ?
C6 C3 C2 110.1(4) . . ?
C3 C4 C5 115.8(4) . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C5 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
O3 C5 C4 112.6(4) . . ?
O3 C5 H5A 109.1 . . ?
C4 C5 H5A 109.1 . . ?
O3 C5 H5B 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C7 C8 114.0(3) . . ?
O4 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
O4 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C7 116.1(4) . . ?
C9 C8 H8A 108.3 . . ?
C7 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C7 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
O5 C9 C10 107.4(3) . . ?
O5 C9 C8 108.0(3) . . ?
C10 C9 C8 109.2(3) . . ?
O5 C9 C12 109.0(3) . . ?
C10 C9 C12 111.5(3) . . ?
C8 C9 C12 111.7(3) . . ?
C9 C10 C11 115.4(4) . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
O6 C11 C10 114.3(3) . . ?
O6 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
O6 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O8 C13 O7 125.3(4) . . ?
O8 C13 C14 116.2(4) . . ?
O7 C13 C14 118.5(4) . . ?
C15 C14 C13 116.7(4) . . ?
C15 C14 H14A 108.1 . . ?
C13 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
C13 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O11 C16 O12 126.1(4) . 1_655 ?
O11 C16 C17 118.8(4) . . ?
O12 C16 C17 115.1(4) 1_655 . ?
C18 C17 C16 115.4(4) . . ?
C18 C17 H17A 108.4 . . ?
C16 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
C16 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O9 C19 H19A 109.5 . . ?
O9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O10 C20 H20A 109.5 . . ?
O10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.104
_database_code_depnum_ccdc_archive 'CCDC 1015476'
