# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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 
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data_complex1
_database_code_depnum_ccdc_archive 'CCDC 926202'
#TrackingRef '1.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H122 Mn18 N12 O42'
_chemical_formula_weight         2696.64
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Ia-3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
_cell_length_a                   27.8099(4)
_cell_length_b                   27.8099(4)
_cell_length_c                   27.8099(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     21507.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3997
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      17.70
_exptl_crystal_description       block
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10912
_exptl_absorpt_coefficient_mu    2.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6099
_exptl_absorpt_correction_T_max  0.7155
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40214
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.99
_reflns_number_total             3531
_reflns_number_gt                2186
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'SMART, 1998.'
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.The N,N,N,N-tetrakis(2-
hydroxyethyl)ethylenediamine ligand was disordered at two positions with
50:50% refined occupancies.
Some restraints were applied on interatomic bonds and angles.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
calc w=1/[\s^2^(Fo^2^)+(0.1277P)^2^+214.6508P] where P=(Fo^2^+2Fc^2^)/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         3531
_refine_ls_number_parameters     279
_refine_ls_number_restraints     128
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0852
_refine_ls_wR_factor_ref         0.2703
_refine_ls_wR_factor_gt          0.2318
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_iucr_refine_instructions_details 
;
TITL hs in Ia-3
CELL 0.71073 27.8099 27.8099 27.8099 90.000 90.000 90.000
ZERR 8.00 0.0004 0.0004 0.0004 0.000 0.000 0.000
LATT 2
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, 0.5-Z
SYMM 0.5+X, 0.5-Y, -Z
SYMM Z, X, Y
SYMM 0.5+Z, 0.5-X, -Y
SYMM 0.5-Z, -X, 0.5+Y
SYMM -Z, 0.5+X, 0.5-Y
SYMM Y, Z, X
SYMM -Y, 0.5+Z, 0.5-X
SYMM 0.5+Y, 0.5-Z, -X
SYMM 0.5-Y, -Z, 0.5+X
SFAC C H N O MN
UNIT 496 976 96 336 144
OMIT -3 52
OMIT 1 1 2
OMIT 3 4 5
OMIT 2 5 5
OMIT 4 3 5
OMIT 2 1 5
OMIT 2 0 8
OMIT 1 2 3
OMIT 1 2 7
OMIT 3 2 9
ACTA
TEMP 23.000
SIZE 0.26 0.23 0.17
L.S. 100
BOND $H
FMAP 2
PLAN -1
EXYZ C1 C1'
EADP C1 C1'
EXYZ C2 C2'
EADP C2 C2'
EXYZ C3 C3'
EADP C3 C3'
EXYZ C4 C4'
EADP C4 C4'
EXYZ O4 O4'
EADP O4 O4'
EXYZ O5 O5'
EADP O5 O5'
EXYZ O6 O6'
EADP O6 O6'
EXYZ O7 O7'
EADP O7 O7'
ISOR 0.01 C3 C4 C3' C4' C5 c5'
ISOR 0.01 C9' C10' C11 C11' N1 N1' C13
DFIX 1.49 0.01 C9' C10'
DFIX 1.49 0.01 O5' C6'
DFIX 1.49 0.01 O6' C10'
DFIX 1.49 0.01 O7' C12'
DFIX 1.40 0.01 N1 C3 N1 C5
DFIX 1.40 0.01 N2 C9 N2 C11 N2' C11'
DFIX 1.51 0.01 N1 C2 C11 C12 C3 C4 C1 C2
ISOR 0.01 O8 C1 C2 C10 C12 C12'
delu 0.01 MN2 O3
WGHT 0.127700 214.650803
FVAR 0.03590
MN1 5 0.716161 0.849667 0.232562 11.00000 0.04924 0.04357 =
0.04797 0.00344 -0.00170 0.00343
MN2 5 0.735906 0.815754 0.332457 11.00000 0.05127 0.04915 =
0.04799 -0.00373 -0.00400 0.00561
MN3 5 0.626368 0.840085 0.301838 11.00000 0.05603 0.05773 =
0.05636 0.00188 0.00327 0.01208
O1 4 0.681541 0.818459 0.181541 10.33333 0.04690 0.04690 =
0.04690 0.00549 -0.00549 0.00549
O2 4 0.757714 0.862682 0.286418 11.00000 0.04864 0.04276 =
0.05564 0.00199 -0.00373 0.00399
O3 4 0.687547 0.792957 0.274625 11.00000 0.05585 0.05899 =
0.07041 -0.00284 0.00720 0.00648
PART 1
C1 1 0.555104 0.913946 0.358753 10.50000 0.13160 0.14254 =
0.13826 -0.03058 0.00736 0.03001
AFIX 23
H1A 2 0.552461 0.892086 0.385803 10.50000 -1.20000
H1B 2 0.544839 0.945608 0.369179 10.50000 -1.20000
AFIX 0
C2 1 0.523798 0.896841 0.318035 10.50000 0.11514 0.14405 =
0.15258 -0.01834 0.00724 0.03516
AFIX 23
H2A 2 0.530684 0.914380 0.288683 10.50000 -1.20000
H2B 2 0.489991 0.900478 0.325810 10.50000 -1.20000
AFIX 0
N1 3 0.537323 0.843924 0.313045 10.50000 0.06843 0.06878 =
0.09079 -0.00628 0.01922 0.01846
N2 3 0.607717 0.915940 0.341048 10.50000 0.05131 0.06976 =
0.10698 -0.01034 0.00756 0.02485
C3 1 0.522146 0.841303 0.264980 10.50000 0.22703 0.22829 =
0.23924 -0.00875 -0.00553 0.00414
AFIX 23
H3A 2 0.530294 0.870830 0.248296 10.50000 -1.20000
H3B 2 0.487543 0.837125 0.263632 10.50000 -1.20000
AFIX 0
C4 1 0.546508 0.799739 0.241548 10.50000 0.18615 0.20160 =
0.19236 -0.00191 -0.00604 0.00362
AFIX 23
H4A 2 0.539148 0.770011 0.258240 10.50000 -1.20000
H4B 2 0.536636 0.796732 0.208230 10.50000 -1.20000
AFIX 0
O4 4 0.598107 0.810984 0.244964 10.50000 0.05860 0.07803 =
0.07577 0.00364 -0.00323 -0.00419
C5 1 0.533445 0.808823 0.349101 10.50000 0.11676 0.13356 =
0.13557 -0.00513 0.01186 0.00052
AFIX 23
H5A 2 0.500074 0.799241 0.352442 10.50000 -1.20000
H5B 2 0.543934 0.822234 0.379543 10.50000 -1.20000
AFIX 0
C6 1 0.563902 0.764936 0.337046 10.50000 0.07446 0.10060 =
0.09080 0.02258 0.02709 0.02701
AFIX 23
H6A 2 0.559636 0.739909 0.360962 10.50000 -1.20000
H6B 2 0.555442 0.752177 0.305705 10.50000 -1.20000
AFIX 0
O5 4 0.611398 0.782096 0.337251 10.50000 0.06630 0.07526 =
0.06381 0.00955 0.00605 0.00464
C9 1 0.620165 0.948112 0.304140 10.50000 0.08846 0.08119 =
0.13613 -0.05797 -0.03790 0.04730
AFIX 23
H9A 2 0.624511 0.979801 0.318051 10.50000 -1.20000
H9B 2 0.593549 0.950058 0.281681 10.50000 -1.20000
AFIX 0
C10 1 0.662912 0.935680 0.277916 10.50000 0.09524 0.07926 =
0.09155 -0.00025 -0.00789 -0.00086
AFIX 23
H10A 2 0.690697 0.937078 0.298955 10.50000 -1.20000
H10B 2 0.667818 0.958133 0.251679 10.50000 -1.20000
AFIX 0
O6 4 0.656908 0.886557 0.258943 10.50000 0.07514 0.05548 =
0.06330 0.00787 -0.00737 0.00096
C11 1 0.633470 0.926991 0.383034 10.50000 0.16430 0.15654 =
0.15914 -0.00252 0.00097 -0.00179
AFIX 23
H11A 2 0.617600 0.915067 0.411714 10.50000 -1.20000
H11B 2 0.639401 0.961217 0.386195 10.50000 -1.20000
AFIX 0
C12 1 0.678509 0.899500 0.371795 10.50000 0.09163 0.08482 =
0.08219 -0.00568 -0.00606 -0.00287
AFIX 23
H12A 2 0.697912 0.919951 0.351256 10.50000 -1.20000
H12B 2 0.695949 0.896069 0.401805 10.50000 -1.20000
AFIX 0
O7 4 0.677558 0.852807 0.349698 10.50000 0.06586 0.06866 =
0.06045 -0.00783 -0.00575 0.01097
PART 2
C1' 1 0.555104 0.913946 0.358753 10.50000 0.13160 0.14254 =
0.13826 -0.03058 0.00736 0.03001
AFIX 23
H1'A 2 0.570278 0.944067 0.349861 10.50000 -1.20000
H1'B 2 0.535374 0.919701 0.386934 10.50000 -1.20000
AFIX 0
C2' 1 0.523798 0.896841 0.318035 10.50000 0.11514 0.14405 =
0.15258 -0.01834 0.00724 0.03516
AFIX 23
H2'A 2 0.500180 0.921239 0.310064 10.50000 -1.20000
H2'B 2 0.506890 0.867793 0.327357 10.50000 -1.20000
AFIX 0
N1' 3 0.556203 0.886712 0.274155 10.50000 0.10146 0.10846 =
0.10464 -0.00871 -0.00066 0.00669
N2' 3 0.591709 0.878841 0.370144 10.50000 0.08034 0.16721 =
0.09804 -0.03454 -0.01899 0.03290
C3' 1 0.522146 0.841303 0.264980 10.50000 0.22703 0.22829 =
0.23924 -0.00875 -0.00553 0.00414
AFIX 23
H3'A 2 0.509085 0.830788 0.295565 10.50000 -1.20000
H3'B 2 0.495386 0.851288 0.244959 10.50000 -1.20000
AFIX 0
C4' 1 0.546508 0.799739 0.241548 10.50000 0.18615 0.20160 =
0.19236 -0.00191 -0.00604 0.00362
AFIX 23
H4'A 2 0.539148 0.770011 0.258240 10.50000 -1.20000
H4'B 2 0.536636 0.796732 0.208230 10.50000 -1.20000
AFIX 0
O4' 4 0.598107 0.810984 0.244964 10.50000 0.05860 0.07803 =
0.07577 0.00364 -0.00323 -0.00419
C9' 1 0.580486 0.926848 0.252068 10.50000 0.11283 0.10457 =
0.10990 -0.00060 0.00090 0.00476
AFIX 23
H9'A 2 0.590239 0.949544 0.276693 10.50000 -1.20000
H9'B 2 0.558615 0.943176 0.230351 10.50000 -1.20000
AFIX 0
C10' 1 0.623479 0.910324 0.225000 10.50000 0.08934 0.09783 =
0.09964 0.01031 0.00054 0.00347
AFIX 23
H10C 2 0.613937 0.887912 0.200035 10.50000 -1.20000
H10D 2 0.639215 0.937538 0.209889 10.50000 -1.20000
AFIX 0
O6' 4 0.656908 0.886557 0.258943 10.50000 0.07514 0.05548 =
0.06330 0.00787 -0.00737 0.00096
C5' 1 0.563083 0.834298 0.387776 10.50000 0.11469 0.11776 =
0.11467 -0.00260 0.00232 0.00862
AFIX 23
H5'A 2 0.551005 0.839418 0.420095 10.50000 -1.20000
H5'B 2 0.536133 0.827802 0.366608 10.50000 -1.20000
AFIX 0
C6' 1 0.597159 0.794800 0.386880 10.50000 0.13194 0.10206 =
0.05132 0.00962 -0.00241 -0.00663
AFIX 23
H6'A 2 0.582869 0.766932 0.402234 10.50000 -1.20000
H6'B 2 0.625558 0.803697 0.405070 10.50000 -1.20000
AFIX 0
O5' 4 0.611398 0.782096 0.337251 10.50000 0.06630 0.07526 =
0.06381 0.00955 0.00605 0.00464
C11' 1 0.630196 0.901112 0.394348 10.50000 0.10220 0.09567 =
0.08483 -0.01495 -0.00817 0.02250
AFIX 23
H11C 2 0.644201 0.927067 0.375725 10.50000 -1.20000
H11D 2 0.620902 0.912858 0.425847 10.50000 -1.20000
AFIX 0
C12' 1 0.657187 0.865789 0.396881 10.50000 0.10076 0.10178 =
0.08471 0.00106 -0.00271 0.00438
AFIX 23
H12C 2 0.639347 0.838617 0.409531 10.50000 -1.20000
H12D 2 0.683185 0.872796 0.419053 10.50000 -1.20000
AFIX 0
O7' 4 0.677558 0.852807 0.349698 10.50000 0.06586 0.06866 =
0.06045 -0.00783 -0.00575 0.01097
PART 0
C13 1 0.469024 1.000000 0.250000 10.33333 0.12460 0.13654 =
0.13931 0.00390 0.00000 0.00000
AFIX 43
H13A 2 0.435582 1.000000 0.250000 10.33333 -1.20000
AFIX 0
O8 4 0.473367 1.018291 0.291524 10.66666 0.18534 0.19586 =
0.20443 -0.01418 0.01050 0.02585
HKLF 4
REM hs in Ia-3
REM R1 = 0.0852 for 2186 Fo > 4sig(Fo) and 0.1324 for all 3531 data
REM 279 parameters refined using 128 restraints
END
;
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 0.71616(5) 0.84967(5) 0.23256(5) 0.0469(4) Uani 1 1 d . . .
Mn2 Mn 0.73591(5) 0.81575(5) 0.33246(5) 0.0495(4) Uani 1 1 d U A .
Mn3 Mn 0.62637(5) 0.84008(5) 0.30184(5) 0.0567(5) Uani 1 1 d . . .
O1 O 0.68154(19) 0.81846(19) 0.18154(19) 0.047(2) Uani 1 3 d S . .
O2 O 0.7577(2) 0.8627(2) 0.2864(2) 0.0490(14) Uani 1 1 d . A .
O3 O 0.6875(2) 0.7930(2) 0.2746(2) 0.0617(17) Uani 1 1 d U A .
C1 C 0.5551(6) 0.9139(7) 0.3588(7) 0.137(6) Uani 0.50 1 d PDU A 1
H1A H 0.5525 0.8921 0.3858 0.165 Uiso 0.50 1 calc PR A 1
H1B H 0.5448 0.9456 0.3692 0.165 Uiso 0.50 1 calc PR A 1
C2 C 0.5238(6) 0.8968(6) 0.3180(7) 0.137(6) Uani 0.50 1 d PDU A 1
H2A H 0.5307 0.9144 0.2887 0.165 Uiso 0.50 1 calc PR A 1
H2B H 0.4900 0.9005 0.3258 0.165 Uiso 0.50 1 calc PR A 1
N1 N 0.5373(7) 0.8439(5) 0.3130(7) 0.076(5) Uani 0.50 1 d PDU A 1
N2 N 0.6077(6) 0.9159(8) 0.3410(9) 0.076(5) Uani 0.50 1 d PD A 1
C3 C 0.5221(10) 0.8413(10) 0.2650(8) 0.232(14) Uani 0.50 1 d PDU A 1
H3A H 0.5303 0.8708 0.2483 0.278 Uiso 0.50 1 calc PR A 1
H3B H 0.4875 0.8371 0.2636 0.278 Uiso 0.50 1 calc PR A 1
C4 C 0.5465(10) 0.7997(9) 0.2415(10) 0.193(10) Uani 0.50 1 d PDU A 1
H4A H 0.5391 0.7700 0.2582 0.232 Uiso 0.50 1 calc PR A 1
H4B H 0.5366 0.7967 0.2082 0.232 Uiso 0.50 1 calc PR A 1
O4 O 0.5981(2) 0.8110(3) 0.2450(3) 0.0708(19) Uani 0.50 1 d P A 1
C5 C 0.5334(13) 0.8088(11) 0.3491(11) 0.129(11) Uani 0.50 1 d PDU A 1
H5A H 0.5001 0.7992 0.3524 0.154 Uiso 0.50 1 calc PR A 1
H5B H 0.5439 0.8222 0.3795 0.154 Uiso 0.50 1 calc PR A 1
C6 C 0.5639(9) 0.7649(10) 0.3370(10) 0.089(8) Uani 0.50 1 d P A 1
H6A H 0.5596 0.7399 0.3610 0.106 Uiso 0.50 1 calc PR A 1
H6B H 0.5554 0.7522 0.3057 0.106 Uiso 0.50 1 calc PR A 1
O5 O 0.6114(3) 0.7821(3) 0.3373(2) 0.0685(19) Uani 0.50 1 d P A 1
C9 C 0.6202(9) 0.9481(8) 0.3041(9) 0.102(10) Uani 0.50 1 d PD A 1
H9A H 0.6245 0.9798 0.3181 0.122 Uiso 0.50 1 calc PR A 1
H9B H 0.5935 0.9501 0.2817 0.122 Uiso 0.50 1 calc PR A 1
C10 C 0.6629(10) 0.9357(9) 0.2779(10) 0.089(7) Uani 0.50 1 d PU A 1
H10A H 0.6907 0.9371 0.2990 0.106 Uiso 0.50 1 calc PR A 1
H10B H 0.6678 0.9581 0.2517 0.106 Uiso 0.50 1 calc PR A 1
O6 O 0.6569(3) 0.8866(2) 0.2589(2) 0.0646(18) Uani 0.50 1 d P A 1
C11 C 0.6335(11) 0.9270(16) 0.3830(12) 0.160(18) Uani 0.50 1 d PDU A 1
H11A H 0.6176 0.9151 0.4117 0.192 Uiso 0.50 1 calc PR A 1
H11B H 0.6394 0.9612 0.3862 0.192 Uiso 0.50 1 calc PR A 1
C12 C 0.6785(9) 0.8995(9) 0.3718(10) 0.086(7) Uani 0.50 1 d PDU A 1
H12A H 0.6979 0.9200 0.3513 0.103 Uiso 0.50 1 calc PR A 1
H12B H 0.6959 0.8961 0.4018 0.103 Uiso 0.50 1 calc PR A 1
O7 O 0.6776(2) 0.8528(3) 0.3497(2) 0.0650(18) Uani 0.50 1 d P A 1
C1' C 0.5551(6) 0.9139(7) 0.3588(7) 0.137(6) Uani 0.50 1 d P A 2
H1'A H 0.5703 0.9441 0.3499 0.165 Uiso 0.50 1 calc PR A 2
H1'B H 0.5354 0.9197 0.3869 0.165 Uiso 0.50 1 calc PR A 2
C2' C 0.5238(6) 0.8968(6) 0.3180(7) 0.137(6) Uani 0.50 1 d P A 2
H2'A H 0.5002 0.9212 0.3101 0.165 Uiso 0.50 1 calc PR A 2
H2'B H 0.5069 0.8678 0.3274 0.165 Uiso 0.50 1 calc PR A 2
N1' N 0.5562(9) 0.8867(9) 0.2742(9) 0.105(7) Uani 0.50 1 d PU A 2
N2' N 0.5917(8) 0.8788(11) 0.3701(9) 0.115(9) Uani 0.50 1 d PD A 2
C3' C 0.5221(10) 0.8413(10) 0.2650(8) 0.232(14) Uani 0.50 1 d PU A 2
H3'A H 0.5091 0.8308 0.2956 0.278 Uiso 0.50 1 calc PR A 2
H3'B H 0.4954 0.8513 0.2450 0.278 Uiso 0.50 1 calc PR A 2
C4' C 0.5465(10) 0.7997(9) 0.2415(10) 0.193(10) Uani 0.50 1 d PU A 2
H4'A H 0.5391 0.7700 0.2582 0.232 Uiso 0.50 1 calc PR A 2
H4'B H 0.5366 0.7967 0.2082 0.232 Uiso 0.50 1 calc PR A 2
O4' O 0.5981(2) 0.8110(3) 0.2450(3) 0.0708(19) Uani 0.50 1 d P A 2
C9' C 0.5805(10) 0.9268(11) 0.2521(11) 0.109(9) Uani 0.50 1 d PDU A 2
H9'A H 0.5902 0.9495 0.2767 0.131 Uiso 0.50 1 calc PR A 2
H9'B H 0.5586 0.9432 0.2304 0.131 Uiso 0.50 1 calc PR A 2
C10' C 0.6235(7) 0.9103(10) 0.2250(7) 0.096(8) Uani 0.50 1 d PDU A 2
H10C H 0.6139 0.8879 0.2000 0.115 Uiso 0.50 1 calc PR A 2
H10D H 0.6392 0.9375 0.2099 0.115 Uiso 0.50 1 calc PR A 2
O6' O 0.6569(3) 0.8866(2) 0.2589(2) 0.0646(18) Uani 0.50 1 d PD A 2
C5' C 0.5631(13) 0.8343(12) 0.3878(13) 0.116(10) Uani 0.50 1 d PU A 2
H5'A H 0.5510 0.8394 0.4201 0.139 Uiso 0.50 1 calc PR A 2
H5'B H 0.5361 0.8278 0.3666 0.139 Uiso 0.50 1 calc PR A 2
C6' C 0.5972(11) 0.7948(10) 0.3869(5) 0.095(8) Uani 0.50 1 d PD A 2
H6'A H 0.5829 0.7669 0.4022 0.114 Uiso 0.50 1 calc PR A 2
H6'B H 0.6256 0.8037 0.4051 0.114 Uiso 0.50 1 calc PR A 2
O5' O 0.6114(3) 0.7821(3) 0.3373(2) 0.0685(19) Uani 0.50 1 d PD A 2
C11' C 0.6302(9) 0.9011(11) 0.3943(11) 0.094(8) Uani 0.50 1 d PDU A 2
H11C H 0.6442 0.9271 0.3757 0.113 Uiso 0.50 1 calc PR A 2
H11D H 0.6209 0.9129 0.4258 0.113 Uiso 0.50 1 calc PR A 2
C12' C 0.6572(10) 0.8658(11) 0.3969(6) 0.096(8) Uani 0.50 1 d PDU A 2
H12C H 0.6393 0.8386 0.4095 0.115 Uiso 0.50 1 calc PR A 2
H12D H 0.6832 0.8728 0.4191 0.115 Uiso 0.50 1 calc PR A 2
O7' O 0.6776(2) 0.8528(3) 0.3497(2) 0.0650(18) Uani 0.50 1 d PD A 2
C13 C 0.4690(15) 1.0000 0.2500 0.133(13) Uani 0.67 2 d SPU . .
H13A H 0.4356 1.0000 0.2500 0.160 Uiso 0.67 2 calc SPR . .
O8 O 0.4734(9) 1.0183(9) 0.2915(9) 0.195(10) Uani 0.67 1 d PU . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0492(8) 0.0436(8) 0.0480(8) 0.0034(6) -0.0017(6) 0.0034(6)
Mn2 0.0513(8) 0.0491(8) 0.0480(8) -0.0037(6) -0.0040(6) 0.0056(6)
Mn3 0.0560(9) 0.0577(9) 0.0564(9) 0.0019(7) 0.0033(7) 0.0121(7)
O1 0.047(2) 0.047(2) 0.047(2) 0.005(2) -0.005(2) 0.005(2)
O2 0.049(3) 0.043(3) 0.056(4) 0.002(3) -0.004(3) 0.004(3)
O3 0.056(4) 0.059(4) 0.070(4) -0.003(3) 0.007(3) 0.006(3)
C1 0.132(9) 0.143(9) 0.138(9) -0.031(8) 0.007(8) 0.030(8)
C2 0.115(9) 0.144(10) 0.153(10) -0.018(8) 0.007(8) 0.035(8)
N1 0.068(8) 0.069(8) 0.091(9) -0.006(7) 0.019(7) 0.018(7)
N2 0.051(10) 0.070(13) 0.107(16) -0.010(11) 0.008(11) 0.025(9)
C3 0.227(15) 0.228(15) 0.239(15) -0.009(7) -0.006(7) 0.004(7)
C4 0.186(12) 0.202(12) 0.192(12) -0.002(7) -0.006(7) 0.004(7)
O4 0.059(4) 0.078(5) 0.076(5) 0.004(4) -0.003(4) -0.004(4)
C5 0.117(14) 0.134(14) 0.136(14) -0.005(10) 0.012(9) 0.001(9)
C6 0.074(16) 0.101(19) 0.091(17) 0.023(14) 0.027(13) 0.027(14)
O5 0.066(5) 0.075(5) 0.064(4) 0.010(4) 0.006(3) 0.005(4)
C9 0.088(18) 0.081(18) 0.14(2) -0.058(18) -0.038(18) 0.047(15)
C10 0.095(11) 0.079(10) 0.092(11) 0.000(8) -0.008(8) -0.001(8)
O6 0.075(5) 0.055(4) 0.063(4) 0.008(3) -0.007(4) 0.001(3)
C11 0.16(2) 0.16(2) 0.16(2) -0.003(10) 0.001(10) -0.002(10)
C12 0.092(10) 0.085(10) 0.082(10) -0.006(8) -0.006(8) -0.003(8)
O7 0.066(4) 0.069(4) 0.060(4) -0.008(3) -0.006(3) 0.011(4)
C1' 0.132(9) 0.143(9) 0.138(9) -0.031(8) 0.007(8) 0.030(8)
C2' 0.115(9) 0.144(10) 0.153(10) -0.018(8) 0.007(8) 0.035(8)
N1' 0.101(10) 0.108(10) 0.105(10) -0.009(8) -0.001(8) 0.007(8)
N2' 0.080(16) 0.17(3) 0.098(18) -0.035(18) -0.019(14) 0.033(18)
C3' 0.227(15) 0.228(15) 0.239(15) -0.009(7) -0.006(7) 0.004(7)
C4' 0.186(12) 0.202(12) 0.192(12) -0.002(7) -0.006(7) 0.004(7)
O4' 0.059(4) 0.078(5) 0.076(5) 0.004(4) -0.003(4) -0.004(4)
C9' 0.113(12) 0.105(12) 0.110(12) -0.001(9) 0.001(9) 0.005(9)
C10' 0.089(11) 0.098(11) 0.100(11) 0.010(9) 0.001(9) 0.003(9)
O6' 0.075(5) 0.055(4) 0.063(4) 0.008(3) -0.007(4) 0.001(3)
C5' 0.115(13) 0.118(13) 0.115(13) -0.003(9) 0.002(9) 0.009(9)
C6' 0.13(2) 0.10(2) 0.051(13) 0.010(13) -0.002(14) -0.007(18)
O5' 0.066(5) 0.075(5) 0.064(4) 0.010(4) 0.006(3) 0.005(4)
C11' 0.102(12) 0.096(12) 0.085(11) -0.015(9) -0.008(9) 0.022(9)
C12' 0.101(11) 0.102(11) 0.085(11) 0.001(9) -0.003(9) 0.004(9)
O7' 0.066(4) 0.069(4) 0.060(4) -0.008(3) -0.006(3) 0.011(4)
C13 0.125(15) 0.137(15) 0.139(15) 0.004(10) 0.000 0.000
O8 0.185(12) 0.196(12) 0.204(12) -0.014(9) 0.011(9) 0.026(9)
_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 O1 1.922(4) . ?
Mn1 O2 1.926(6) . ?
Mn1 O4' 2.054(8) 6_566 ?
Mn1 O4 2.054(8) 6_566 ?
Mn1 O3 2.054(7) 6_566 ?
Mn1 O6 2.075(7) . ?
Mn1 O3 2.119(7) . ?
Mn1 Mn2 2.9443(19) 48_556 ?
Mn1 Mn1 2.965(2) 6_566 ?
Mn1 Mn1 2.965(2) 12_664 ?
Mn1 Mn2 2.9847(18) . ?
Mn2 O2 1.923(6) 42_654 ?
Mn2 O2 1.926(6) . ?
Mn2 O7 1.981(7) . ?
Mn2 O3 2.033(7) 48_556 ?
Mn2 O5' 2.108(7) 48_556 ?
Mn2 O5 2.108(7) 48_556 ?
Mn2 O3 2.190(7) . ?
Mn2 Mn1 2.9443(19) 42_654 ?
Mn2 Mn2 2.9599(13) 48_556 ?
Mn2 Mn2 2.9599(13) 42_654 ?
Mn3 O5 1.935(7) . ?
Mn3 O4 1.943(8) . ?
Mn3 O6 1.953(7) . ?
Mn3 O7 1.981(7) . ?
Mn3 O3 2.277(6) . ?
Mn3 N2' 2.39(2) . ?
Mn3 N2 2.431(19) . ?
Mn3 N1' 2.47(3) . ?
O1 Mn1 1.922(4) 6_566 ?
O1 Mn1 1.922(4) 12_664 ?
O2 Mn2 1.923(6) 48_556 ?
O3 Mn2 2.033(7) 42_654 ?
O3 Mn1 2.054(7) 12_664 ?
C1 C2 1.505(10) . ?
C1 N2 1.54(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.525(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N1 C5 1.404(10) . ?
N1 C3 1.404(10) . ?
N2 C11 1.404(10) . ?
N2 C9 1.405(10) . ?
C3 C4 1.490(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O4 1.47(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O4 Mn1 2.054(8) 12_664 ?
C5 C6 1.52(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O5 1.40(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
O5 Mn2 2.108(7) 42_654 ?
C9 C10 1.44(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O6 1.47(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.500(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O7 1.44(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N1' C9' 1.44(4) . ?
N2' C11' 1.408(10) . ?
N2' C5' 1.55(4) . ?
C9' C10' 1.486(10) . ?
C9' H9'A 0.9700 . ?
C9' H9'B 0.9700 . ?
C10' H10C 0.9700 . ?
C10' H10D 0.9700 . ?
C5' C6' 1.45(4) . ?
C5' H5'A 0.9700 . ?
C5' H5'B 0.9700 . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
C11' C12' 1.24(3) . ?
C11' H11C 0.9700 . ?
C11' H11D 0.9700 . ?
C12' H12C 0.9700 . ?
C12' H12D 0.9700 . ?
C13 O8 1.27(2) . ?
C13 O8 1.27(2) 16_465 ?
C13 H13A 0.9300 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 163.7(3) . . ?
O1 Mn1 O4' 94.6(3) . 6_566 ?
O2 Mn1 O4' 95.3(3) . 6_566 ?
O1 Mn1 O4 94.6(3) . 6_566 ?
O2 Mn1 O4 95.3(3) . 6_566 ?
O4' Mn1 O4 0.0(4) 6_566 6_566 ?
O1 Mn1 O3 85.1(3) . 6_566 ?
O2 Mn1 O3 83.6(3) . 6_566 ?
O4' Mn1 O3 81.0(3) 6_566 6_566 ?
O4 Mn1 O3 81.0(3) 6_566 6_566 ?
O1 Mn1 O6 95.0(3) . . ?
O2 Mn1 O6 96.2(3) . . ?
O4' Mn1 O6 99.7(3) 6_566 . ?
O4 Mn1 O6 99.7(3) 6_566 . ?
O3 Mn1 O6 179.3(3) 6_566 . ?
O1 Mn1 O3 83.3(3) . . ?
O2 Mn1 O3 86.3(3) . . ?
O4' Mn1 O3 176.9(3) 6_566 . ?
O4 Mn1 O3 176.9(3) 6_566 . ?
O3 Mn1 O3 96.5(3) 6_566 . ?
O6 Mn1 O3 82.8(3) . . ?
O1 Mn1 Mn2 128.15(19) . 48_556 ?
O2 Mn1 Mn2 40.05(17) . 48_556 ?
O4' Mn1 Mn2 85.6(2) 6_566 48_556 ?
O4 Mn1 Mn2 85.6(2) 6_566 48_556 ?
O3 Mn1 Mn2 43.64(19) 6_566 48_556 ?
O6 Mn1 Mn2 136.2(2) . 48_556 ?
O3 Mn1 Mn2 93.89(18) . 48_556 ?
O1 Mn1 Mn1 39.53(15) . 6_566 ?
O2 Mn1 Mn1 128.58(18) . 6_566 ?
O4' Mn1 Mn1 85.5(2) 6_566 6_566 ?
O4 Mn1 Mn1 85.5(2) 6_566 6_566 ?
O3 Mn1 Mn1 45.61(19) 6_566 6_566 ?
O6 Mn1 Mn1 134.4(2) . 6_566 ?
O3 Mn1 Mn1 91.38(19) . 6_566 ?
Mn2 Mn1 Mn1 89.12(5) 48_556 6_566 ?
O1 Mn1 Mn1 39.53(15) . 12_664 ?
O2 Mn1 Mn1 129.43(18) . 12_664 ?
O4' Mn1 Mn1 134.1(2) 6_566 12_664 ?
O4 Mn1 Mn1 134.1(2) 6_566 12_664 ?
O3 Mn1 Mn1 92.69(19) 6_566 12_664 ?
O6 Mn1 Mn1 86.9(2) . 12_664 ?
O3 Mn1 Mn1 43.85(19) . 12_664 ?
Mn2 Mn1 Mn1 120.09(4) 48_556 12_664 ?
Mn1 Mn1 Mn1 60.0 6_566 12_664 ?
O1 Mn1 Mn2 129.5(2) . . ?
O2 Mn1 Mn2 39.21(18) . . ?
O4' Mn1 Mn2 134.5(2) 6_566 . ?
O4 Mn1 Mn2 134.5(2) 6_566 . ?
O3 Mn1 Mn2 90.96(19) 6_566 . ?
O6 Mn1 Mn2 88.47(19) . . ?
O3 Mn1 Mn2 47.16(19) . . ?
Mn2 Mn1 Mn2 59.89(3) 48_556 . ?
Mn1 Mn1 Mn2 119.64(4) 6_566 . ?
Mn1 Mn1 Mn2 90.75(5) 12_664 . ?
O2 Mn2 O2 163.9(3) 42_654 . ?
O2 Mn2 O7 93.8(3) 42_654 . ?
O2 Mn2 O7 93.8(3) . . ?
O2 Mn2 O3 84.2(3) 42_654 48_556 ?
O2 Mn2 O3 87.3(3) . 48_556 ?
O7 Mn2 O3 176.2(3) . 48_556 ?
O2 Mn2 O5' 96.4(3) 42_654 48_556 ?
O2 Mn2 O5' 96.2(3) . 48_556 ?
O7 Mn2 O5' 99.9(3) . 48_556 ?
O3 Mn2 O5' 83.5(3) 48_556 48_556 ?
O2 Mn2 O5 96.4(3) 42_654 48_556 ?
O2 Mn2 O5 96.2(3) . 48_556 ?
O7 Mn2 O5 99.9(3) . 48_556 ?
O3 Mn2 O5 83.5(3) 48_556 48_556 ?
O5' Mn2 O5 0.0(4) 48_556 48_556 ?
O2 Mn2 O3 83.1(2) 42_654 . ?
O2 Mn2 O3 84.3(3) . . ?
O7 Mn2 O3 79.9(3) . . ?
O3 Mn2 O3 96.6(3) 48_556 . ?
O5' Mn2 O3 179.4(3) 48_556 . ?
O5 Mn2 O3 179.4(3) 48_556 . ?
O2 Mn2 Mn1 40.13(18) 42_654 42_654 ?
O2 Mn2 Mn1 130.66(18) . 42_654 ?
O7 Mn2 Mn1 133.9(2) . 42_654 ?
O3 Mn2 Mn1 44.2(2) 48_556 42_654 ?
O5' Mn2 Mn1 88.0(2) 48_556 42_654 ?
O5 Mn2 Mn1 88.0(2) 48_556 42_654 ?
O3 Mn2 Mn1 91.72(18) . 42_654 ?
O2 Mn2 Mn2 130.90(19) 42_654 48_556 ?
O2 Mn2 Mn2 39.69(17) . 48_556 ?
O7 Mn2 Mn2 133.5(2) . 48_556 ?
O3 Mn2 Mn2 47.7(2) 48_556 48_556 ?
O5' Mn2 Mn2 88.5(2) 48_556 48_556 ?
O5 Mn2 Mn2 88.5(2) 48_556 48_556 ?
O3 Mn2 Mn2 91.97(17) . 48_556 ?
Mn1 Mn2 Mn2 91.64(5) 42_654 48_556 ?
O2 Mn2 Mn2 39.78(18) 42_654 42_654 ?
O2 Mn2 Mn2 127.32(19) . 42_654 ?
O7 Mn2 Mn2 84.4(2) . 42_654 ?
O3 Mn2 Mn2 92.08(19) 48_556 42_654 ?
O5' Mn2 Mn2 136.1(2) 48_556 42_654 ?
O5 Mn2 Mn2 136.1(2) 48_556 42_654 ?
O3 Mn2 Mn2 43.38(18) . 42_654 ?
Mn1 Mn2 Mn2 60.73(5) 42_654 42_654 ?
Mn2 Mn2 Mn2 119.920(5) 48_556 42_654 ?
O2 Mn2 Mn1 127.79(18) 42_654 . ?
O2 Mn2 Mn1 39.21(18) . . ?
O7 Mn2 Mn1 84.8(2) . . ?
O3 Mn2 Mn1 93.82(19) 48_556 . ?
O5' Mn2 Mn1 135.4(2) 48_556 . ?
O5 Mn2 Mn1 135.4(2) 48_556 . ?
O3 Mn2 Mn1 45.17(18) . . ?
Mn1 Mn2 Mn1 120.22(7) 42_654 . ?
Mn2 Mn2 Mn1 59.38(5) 48_556 . ?
Mn2 Mn2 Mn1 88.44(5) 42_654 . ?
O5 Mn3 O4 88.9(3) . . ?
O5 Mn3 O6 162.9(3) . . ?
O4 Mn3 O6 87.4(3) . . ?
O5 Mn3 O7 87.8(3) . . ?
O4 Mn3 O7 155.8(3) . . ?
O6 Mn3 O7 88.8(3) . . ?
O5 Mn3 O3 81.4(3) . . ?
O4 Mn3 O3 78.0(3) . . ?
O6 Mn3 O3 81.5(3) . . ?
O7 Mn3 O3 77.8(3) . . ?
O5 Mn3 N2' 83.4(8) . . ?
O4 Mn3 N2' 132.3(6) . . ?
O6 Mn3 N2' 111.3(8) . . ?
O7 Mn3 N2' 71.0(5) . . ?
O3 Mn3 N2' 145.7(6) . . ?
O5 Mn3 N2 116.7(6) . . ?
O4 Mn3 N2 129.8(6) . . ?
O6 Mn3 N2 78.0(6) . . ?
O7 Mn3 N2 72.4(5) . . ?
O3 Mn3 N2 143.9(5) . . ?
N2' Mn3 N2 33.4(9) . . ?
O5 Mn3 N1' 115.3(7) . . ?
O4 Mn3 N1' 69.2(6) . . ?
O6 Mn3 N1' 78.8(7) . . ?
O7 Mn3 N1' 133.2(6) . . ?
O3 Mn3 N1' 142.2(6) . . ?
N2' Mn3 N1' 72.0(8) . . ?
N2 Mn3 N1' 61.0(8) . . ?
Mn1 O1 Mn1 100.9(3) . 6_566 ?
Mn1 O1 Mn1 100.9(3) . 12_664 ?
Mn1 O1 Mn1 100.9(3) 6_566 12_664 ?
Mn2 O2 Mn1 99.8(3) 48_556 . ?
Mn2 O2 Mn2 100.5(3) 48_556 . ?
Mn1 O2 Mn2 101.6(3) . . ?
Mn2 O3 Mn1 92.2(3) 42_654 12_664 ?
Mn2 O3 Mn1 173.8(4) 42_654 . ?
Mn1 O3 Mn1 90.5(3) 12_664 . ?
Mn2 O3 Mn2 88.9(3) 42_654 . ?
Mn1 O3 Mn2 172.2(3) 12_664 . ?
Mn1 O3 Mn2 87.7(3) . . ?
Mn2 O3 Mn3 93.3(3) 42_654 . ?
Mn1 O3 Mn3 94.9(3) 12_664 . ?
Mn1 O3 Mn3 92.0(3) . . ?
Mn2 O3 Mn3 92.8(3) . . ?
C2 C1 N2 108.6(15) . . ?
C2 C1 H1A 110.0 . . ?
N2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
N2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
C1 C2 N1 103.3(15) . . ?
C1 C2 H2A 111.1 . . ?
N1 C2 H2A 111.1 . . ?
C1 C2 H2B 111.1 . . ?
N1 C2 H2B 111.1 . . ?
H2A C2 H2B 109.1 . . ?
C5 N1 C3 128(3) . . ?
C5 N1 C2 126(2) . . ?
C3 N1 C2 93.6(16) . . ?
C5 N1 Mn3 97.8(18) . . ?
C3 N1 Mn3 100.2(15) . . ?
C2 N1 Mn3 107.3(12) . . ?
C11 N2 C9 110(3) . . ?
C11 N2 C1 103(2) . . ?
C9 N2 C1 119.3(19) . . ?
C11 N2 Mn3 117.0(18) . . ?
C9 N2 Mn3 99.9(14) . . ?
C1 N2 Mn3 108.3(13) . . ?
N1 C3 C4 109(2) . . ?
N1 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
O4 C4 C3 104(2) . . ?
O4 C4 H4A 110.9 . . ?
C3 C4 H4A 110.9 . . ?
O4 C4 H4B 110.9 . . ?
C3 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
C4 O4 Mn3 122.4(12) . . ?
C4 O4 Mn1 122.6(11) . 12_664 ?
Mn3 O4 Mn1 106.1(3) . 12_664 ?
N1 C5 C6 111(2) . . ?
N1 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
O5 C6 C5 104(2) . . ?
O5 C6 H6A 110.9 . . ?
C5 C6 H6A 110.9 . . ?
O5 C6 H6B 110.9 . . ?
C5 C6 H6B 110.9 . . ?
H6A C6 H6B 108.9 . . ?
C6 O5 Mn3 118.9(11) . . ?
C6 O5 Mn2 119.2(12) . 42_654 ?
Mn3 O5 Mn2 101.8(3) . 42_654 ?
N2 C9 C10 115(2) . . ?
N2 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
N2 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 O6 108(2) . . ?
C9 C10 H10A 110.1 . . ?
O6 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
O6 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C10 O6 Mn3 116.4(12) . . ?
C10 O6 Mn1 119.7(12) . . ?
Mn3 O6 Mn1 103.5(3) . . ?
N2 C11 C12 98(2) . . ?
N2 C11 H11A 112.1 . . ?
C12 C11 H11A 112.1 . . ?
N2 C11 H11B 112.1 . . ?
C12 C11 H11B 112.1 . . ?
H11A C11 H11B 109.8 . . ?
O7 C12 C11 122(2) . . ?
O7 C12 H12A 106.8 . . ?
C11 C12 H12A 106.8 . . ?
O7 C12 H12B 106.8 . . ?
C11 C12 H12B 106.8 . . ?
H12A C12 H12B 106.6 . . ?
C12 O7 Mn3 117.5(11) . . ?
C12 O7 Mn2 124.0(11) . . ?
Mn3 O7 Mn2 109.5(3) . . ?
C9' N1' Mn3 99.8(17) . . ?
C11' N2' C5' 126(3) . . ?
C11' N2' Mn3 105.8(18) . . ?
C5' N2' Mn3 95.6(18) . . ?
N1' C9' C10' 111(2) . . ?
N1' C9' H9'A 109.5 . . ?
C10' C9' H9'A 109.5 . . ?
N1' C9' H9'B 109.5 . . ?
C10' C9' H9'B 109.5 . . ?
H9'A C9' H9'B 108.1 . . ?
C9' C10' H10C 110.0 . . ?
C9' C10' H10D 110.0 . . ?
H10C C10' H10D 108.3 . . ?
C6' C5' N2' 105(3) . . ?
C6' C5' H5'A 110.7 . . ?
N2' C5' H5'A 110.7 . . ?
C6' C5' H5'B 110.7 . . ?
N2' C5' H5'B 110.7 . . ?
H5'A C5' H5'B 108.8 . . ?
C5' C6' H6'A 109.3 . . ?
C5' C6' H6'B 109.3 . . ?
H6'A C6' H6'B 107.9 . . ?
C12' C11' N2' 98(3) . . ?
C12' C11' H11C 112.2 . . ?
N2' C11' H11C 112.2 . . ?
C12' C11' H11D 112.2 . . ?
N2' C11' H11D 112.2 . . ?
H11C C11' H11D 109.8 . . ?
C11' C12' H12C 109.2 . . ?
C11' C12' H12D 109.2 . . ?
H12C C12' H12D 107.9 . . ?
O8 C13 O8 169(5) . 16_465 ?
O8 C13 H13A 95.5 . . ?
O8 C13 H13A 95.5 16_465 . ?
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 364.6 115.3
2 0.500 0.000 0.000 364.6 115.1
3 0.500 0.000 0.500 364.6 115.0
4 1.000 0.000 0.500 364.6 115.1
5 1.000 0.500 0.000 364.6 115.0
6 0.500 0.500 0.500 364.6 115.3
7 0.000 0.500 0.500 364.6 115.1
8 0.500 0.500 1.000 364.6 115.1
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.194