#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:34:10 +0100 (vie 25 de mar de 2016) $
#$Revision: 179754 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/50/7005063.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7005063
loop_
_publ_author_name
'Ferguson, Alan'
'Thomson, Katrina'
'Parkin, Andrew'
'Cooper, Paul'
'Milios, Constantinos J.'
'Brechin, Euan K.'
'Murrie, Mark'
_publ_section_title
;
 Synthesis and characterisation of a mixed-valence Mn13 complex with S6
 symmetry by using 2-phenoxybenzoate.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              728
_journal_page_last               730
_journal_paper_doi               10.1039/b615856k
_journal_year                    2007
_chemical_formula_moiety         'C168 H138 Mn13 O50.H2O'
_chemical_formula_sum            'C168 H140 Mn13 O51'
_chemical_formula_weight         3689.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   27.7750(5)
_cell_length_b                   27.7750(5)
_cell_length_c                   17.7320(7)
_cell_measurement_reflns_used    4325
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.4
_cell_volume                     11846.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68940
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46337
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5643
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         8015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1256P)²+3.4139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2123
_reflns_number_gt                5925
_reflns_number_total             8015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615856k.txt
_cod_data_source_block           mm_mn13_publish
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7005063
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.0000 1.0000 0.02610(19) Uani 1 6 d S . .
Mn2 Mn 0.053422(17) -0.080293(17) 0.99779(2) 0.03281(14) Uani 1 1 d . . .
Mn3 Mn 0.057018(16) -0.006863(16) 1.14230(2) 0.03113(13) Uani 1 1 d . . .
O1 O 0.06183(7) 0.04590(8) 1.06259(10) 0.0301(4) Uani 1 1 d . . .
O2 O 0.0000 0.0000 1.18768(17) 0.0328(6) Uani 1 3 d S . .
C11 C -0.02265(12) -0.19018(11) 1.07679(16) 0.0371(6) Uani 1 1 d . . .
O11 O 0.02503(9) -0.15053(8) 1.06399(12) 0.0414(5) Uani 1 1 d . . .
O12 O -0.06775(9) -0.19299(8) 1.05715(13) 0.0415(5) Uani 1 1 d . . .
C12 C -0.02760(13) -0.23858(12) 1.12054(19) 0.0433(6) Uani 1 1 d . . .
C13 C -0.07699(16) -0.27176(15) 1.1607(2) 0.0574(9) Uani 1 1 d . . .
H13 H -0.1072 -0.2651 1.1558 0.069 Uiso 1 1 calc R . .
C14 C -0.08216(19) -0.31429(18) 1.2077(3) 0.0773(13) Uani 1 1 d . . .
H14 H -0.1153 -0.3354 1.2360 0.093 Uiso 1 1 calc R . .
C15 C -0.0399(2) -0.32601(17) 1.2135(3) 0.0845(15) Uani 1 1 d . . .
H15 H -0.0435 -0.3548 1.2460 0.101 Uiso 1 1 calc R . .
C16 C 0.00823(19) -0.29536(15) 1.1716(3) 0.0732(13) Uani 1 1 d . . .
H16 H 0.0371 -0.3043 1.1739 0.088 Uiso 1 1 calc R . .
C17 C 0.01459(15) -0.25176(13) 1.1262(2) 0.0525(8) Uani 1 1 d . . .
O18 O 0.06263(11) -0.22318(11) 1.08360(17) 0.0591(6) Uani 1 1 d . . .
C19 C 0.11042(16) -0.18492(15) 1.1215(3) 0.0637(11) Uani 1 1 d . . .
C20 C 0.11246(19) -0.17277(18) 1.1979(3) 0.0721(12) Uani 1 1 d . . .
H20 H 0.0795 -0.1911 1.2272 0.087 Uiso 1 1 calc R . .
C21 C 0.1618(2) -0.1343(2) 1.2321(4) 0.0906(16) Uani 1 1 d . . .
H21 H 0.1622 -0.1260 1.2841 0.109 Uiso 1 1 calc R . .
C22 C 0.2094(2) -0.1085(2) 1.1915(4) 0.099(2) Uani 1 1 d . . .
H22 H 0.2432 -0.0828 1.2154 0.118 Uiso 1 1 calc R . .
C23 C 0.2089(2) -0.1194(2) 1.1165(4) 0.105(2) Uani 1 1 d . . .
H23 H 0.2426 -0.1013 1.0886 0.125 Uiso 1 1 calc R . .
C24 C 0.1593(2) -0.1571(2) 1.0798(4) 0.0965(19) Uani 1 1 d . . .
H24 H 0.1592 -0.1635 1.0271 0.116 Uiso 1 1 calc R . .
C31 C -0.00836(13) -0.10661(12) 1.23410(16) 0.0399(6) Uani 1 1 d . . .
O31 O 0.03908(9) -0.06987(9) 1.20894(11) 0.0408(4) Uani 1 1 d . . .
O32 O -0.05412(9) -0.11328(9) 1.21220(12) 0.0414(5) Uani 1 1 d . . .
C32 C -0.00661(16) -0.14288(14) 1.29532(18) 0.0494(7) Uani 1 1 d . . .
C33 C 0.0457(2) -0.1269(2) 1.3276(3) 0.0746(13) Uani 1 1 d . . .
H33 H 0.0774 -0.0943 1.3093 0.090 Uiso 1 1 calc R . .
C34 C 0.0526(3) -0.1566(3) 1.3848(3) 0.106(2) Uani 1 1 d . . .
H34 H 0.0881 -0.1453 1.4060 0.127 Uiso 1 1 calc R . .
C35 C 0.0052(3) -0.2040(3) 1.4099(4) 0.113(2) Uani 1 1 d . . .
H35 H 0.0088 -0.2267 1.4470 0.135 Uiso 1 1 calc R . .
C36 C -0.0467(3) -0.2191(2) 1.3826(3) 0.107(2) Uani 1 1 d . . .
H36 H -0.0789 -0.2504 1.4026 0.128 Uiso 1 1 calc R . .
C37 C -0.0511(2) -0.18764(19) 1.3252(3) 0.0765(13) Uani 1 1 d . A .
O38 O -0.10231(15) -0.21078(15) 1.2909(2) 0.0921(11) Uani 1 1 d . . .
C39A C -0.1409(2) -0.2017(3) 1.3327(4) 0.0909(9) Uiso 0.619(6) 1 d PG A 1
C40A C -0.12821(18) -0.1614(3) 1.3875(4) 0.0909(9) Uiso 0.619(6) 1 d PG A 1
H40A H -0.0906 -0.1371 1.4014 0.109 Uiso 0.619(6) 1 calc PR A 1
C41A C -0.1705(2) -0.1566(2) 1.4221(3) 0.0909(9) Uiso 0.619(6) 1 d PG A 1
H41A H -0.1618 -0.1290 1.4596 0.109 Uiso 0.619(6) 1 calc PR A 1
C42A C -0.2256(2) -0.1921(3) 1.4018(4) 0.0909(9) Uiso 0.619(6) 1 d PG A 1
H42A H -0.2545 -0.1888 1.4254 0.109 Uiso 0.619(6) 1 calc PR A 1
C43A C -0.23829(19) -0.2325(3) 1.3470(4) 0.0909(9) Uiso 0.619(6) 1 d PG A 1
H43A H -0.2759 -0.2568 1.3331 0.109 Uiso 0.619(6) 1 calc PR A 1
C44A C -0.1960(3) -0.2373(3) 1.3124(3) 0.0909(9) Uiso 0.619(6) 1 d PG A 1
H44A H -0.2047 -0.2649 1.2749 0.109 Uiso 0.619(6) 1 calc PR A 1
C39B C -0.14875(14) -0.2218(2) 1.3097(4) 0.0909(9) Uiso 0.381(6) 1 d PG A 2
C40B C -0.14001(17) -0.1804(3) 1.3611(3) 0.0909(9) Uiso 0.381(6) 1 d PG A 2
H40B H -0.1032 -0.1528 1.3742 0.109 Uiso 0.381(6) 1 calc PR A 2
C41B C -0.18511(19) -0.1794(3) 1.3934(4) 0.0909(9) Uiso 0.381(6) 1 d PG A 2
H41B H -0.1791 -0.1511 1.4285 0.109 Uiso 0.381(6) 1 calc PR A 2
C42B C -0.23895(18) -0.2198(3) 1.3743(4) 0.0909(9) Uiso 0.381(6) 1 d PG A 2
H42B H -0.2698 -0.2191 1.3964 0.109 Uiso 0.381(6) 1 calc PR A 2
C43B C -0.24769(15) -0.2612(3) 1.3229(4) 0.0909(9) Uiso 0.381(6) 1 d PG A 2
H43B H -0.2845 -0.2888 1.3098 0.109 Uiso 0.381(6) 1 calc PR A 2
C44B C -0.20259(14) -0.2622(3) 1.2906(4) 0.0909(9) Uiso 0.381(6) 1 d PG A 2
H44B H -0.2086 -0.2904 1.2554 0.109 Uiso 0.381(6) 1 calc PR A 2
O51 O 0.10774(6) -0.01770(7) 1.08218(9) 0.0335(4) Uani 1 1 d . . .
C52 C 0.14580(7) -0.03142(8) 1.12081(12) 0.0464(7) Uani 1 1 d . . .
H52A H 0.1469 -0.0621 1.0939 0.056 Uiso 1 1 calc R . .
H52B H 0.1324 -0.0440 1.1728 0.056 Uiso 1 1 calc R . .
C53 C 0.20304(6) 0.01860(12) 1.12327(13) 0.0642(10) Uani 1 1 d . . .
H53A H 0.2162 0.0309 1.0717 0.096 Uiso 1 1 calc R . .
H53B H 0.2283 0.0090 1.1489 0.096 Uiso 1 1 calc R . .
H53C H 0.2020 0.0486 1.1508 0.096 Uiso 1 1 calc R . .
O1W O 0.0000(3) 0.0000(4) 1.5000(3) 0.124(6) Uiso 0.50 6 d SP . .
O2W O 0.0000(2) 0.0000(3) 1.3778(3) 0.124(6) Uiso 0.25 3 d SP . .
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'
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 O1 90.62(8) 12_557 . ?
O1 Mn1 O1 89.38(8) 12_557 11_557 ?
O1 Mn1 O1 90.62(8) . 11_557 ?
O1 Mn1 O1 89.38(8) 12_557 10_557 ?
O1 Mn1 O1 180.00(10) . 10_557 ?
O1 Mn1 O1 89.38(8) 11_557 10_557 ?
O1 Mn1 O1 90.62(8) 12_557 2 ?
O1 Mn1 O1 89.38(8) . 2 ?
O1 Mn1 O1 180.00(8) 11_557 2 ?
O1 Mn1 O1 90.62(8) 10_557 2 ?
O1 Mn1 O1 180.00(8) 12_557 3 ?
O1 Mn1 O1 89.38(8) . 3 ?
O1 Mn1 O1 90.62(8) 11_557 3 ?
O1 Mn1 O1 90.62(8) 10_557 3 ?
O1 Mn1 O1 89.38(8) 2 3 ?
O1 Mn1 Mn3 92.24(5) 12_557 2 ?
O1 Mn1 Mn3 49.55(5) . 2 ?
O1 Mn1 Mn3 140.14(6) 11_557 2 ?
O1 Mn1 Mn3 130.45(5) 10_557 2 ?
O1 Mn1 Mn3 39.86(6) 2 2 ?
O1 Mn1 Mn3 87.76(5) 3 2 ?
O1 Mn1 Mn3 49.55(5) 12_557 10_557 ?
O1 Mn1 Mn3 140.14(6) . 10_557 ?
O1 Mn1 Mn3 87.76(5) 11_557 10_557 ?
O1 Mn1 Mn3 39.86(6) 10_557 10_557 ?
O1 Mn1 Mn3 92.24(5) 2 10_557 ?
O1 Mn1 Mn3 130.45(5) 3 10_557 ?
Mn3 Mn1 Mn3 122.452(13) 2 10_557 ?
O1 Mn1 Mn3 130.45(5) 12_557 . ?
O1 Mn1 Mn3 39.86(6) . . ?
O1 Mn1 Mn3 92.24(5) 11_557 . ?
O1 Mn1 Mn3 140.14(6) 10_557 . ?
O1 Mn1 Mn3 87.76(5) 2 . ?
O1 Mn1 Mn3 49.55(5) 3 . ?
Mn3 Mn1 Mn3 57.548(13) 2 . ?
Mn3 Mn1 Mn3 180.0 10_557 . ?
O1 Mn1 Mn3 39.86(6) 12_557 12_557 ?
O1 Mn1 Mn3 92.24(5) . 12_557 ?
O1 Mn1 Mn3 49.55(5) 11_557 12_557 ?
O1 Mn1 Mn3 87.76(5) 10_557 12_557 ?
O1 Mn1 Mn3 130.45(5) 2 12_557 ?
O1 Mn1 Mn3 140.14(6) 3 12_557 ?
Mn3 Mn1 Mn3 122.452(13) 2 12_557 ?
Mn3 Mn1 Mn3 57.548(13) 10_557 12_557 ?
Mn3 Mn1 Mn3 122.452(13) . 12_557 ?
O1 Mn1 Mn3 87.76(5) 12_557 11_557 ?
O1 Mn1 Mn3 130.45(5) . 11_557 ?
O1 Mn1 Mn3 39.86(6) 11_557 11_557 ?
O1 Mn1 Mn3 49.55(5) 10_557 11_557 ?
O1 Mn1 Mn3 140.14(6) 2 11_557 ?
O1 Mn1 Mn3 92.24(5) 3 11_557 ?
Mn3 Mn1 Mn3 180.0 2 11_557 ?
Mn3 Mn1 Mn3 57.548(13) 10_557 11_557 ?
Mn3 Mn1 Mn3 122.452(13) . 11_557 ?
Mn3 Mn1 Mn3 57.548(13) 12_557 11_557 ?
O1 Mn1 Mn3 140.14(6) 12_557 3 ?
O1 Mn1 Mn3 87.76(5) . 3 ?
O1 Mn1 Mn3 130.45(5) 11_557 3 ?
O1 Mn1 Mn3 92.24(5) 10_557 3 ?
O1 Mn1 Mn3 49.55(5) 2 3 ?
O1 Mn1 Mn3 39.86(6) 3 3 ?
Mn3 Mn1 Mn3 57.548(13) 2 3 ?
Mn3 Mn1 Mn3 122.452(13) 10_557 3 ?
Mn3 Mn1 Mn3 57.548(13) . 3 ?
Mn3 Mn1 Mn3 180.0 12_557 3 ?
Mn3 Mn1 Mn3 122.452(13) 11_557 3 ?
O11 Mn2 O12 107.74(9) . 12_557 ?
O11 Mn2 O1 154.82(8) . 11_557 ?
O12 Mn2 O1 96.27(8) 12_557 11_557 ?
O11 Mn2 O51 98.38(7) . . ?
O12 Mn2 O51 88.01(7) 12_557 . ?
O1 Mn2 O51 89.72(6) 11_557 . ?
O11 Mn2 O51 91.01(18) . 11_557 ?
O12 Mn2 O51 107.45(8) 12_557 11_557 ?
O1 Mn2 O51 74.27(18) 11_557 11_557 ?
O51 Mn2 O51 158.60(13) . 11_557 ?
O11 Mn2 O1 87.89(7) . 3 ?
O12 Mn2 O1 161.48(7) 12_557 3 ?
O1 Mn2 O1 70.06(9) 11_557 3 ?
O51 Mn2 O1 79.71(6) . 3 ?
O51 Mn2 O1 81.48(6) 11_557 3 ?
O11 Mn2 Mn3 127.20(6) . 11_557 ?
O12 Mn2 Mn3 98.07(6) 12_557 11_557 ?
O1 Mn2 Mn3 38.71(5) 11_557 11_557 ?
O51 Mn2 Mn3 128.36(4) . 11_557 ?
O51 Mn2 Mn3 36.70(17) 11_557 11_557 ?
O1 Mn2 Mn3 79.26(4) 3 11_557 ?
O11 Mn2 Mn1 123.61(6) . . ?
O12 Mn2 Mn1 128.29(6) 12_557 . ?
O1 Mn2 Mn1 34.61(5) 11_557 . ?
O51 Mn2 Mn1 79.53(4) . . ?
O51 Mn2 Mn1 79.25(12) 11_557 . ?
O1 Mn2 Mn1 35.89(4) 3 . ?
Mn3 Mn2 Mn1 56.684(10) 11_557 . ?
O11 Mn2 Mn2 142.00(7) . 12_557 ?
O12 Mn2 Mn2 76.54(6) 12_557 12_557 ?
O1 Mn2 Mn2 50.61(5) 11_557 12_557 ?
O51 Mn2 Mn2 43.62(4) . 12_557 ?
O51 Mn2 Mn2 124.52(17) 11_557 12_557 ?
O1 Mn2 Mn2 85.02(4) 3 12_557 ?
Mn3 Mn2 Mn2 87.950(13) 11_557 12_557 ?
Mn1 Mn2 Mn2 60.0 . 12_557 ?
O11 Mn2 Mn2 75.21(6) . 11_557 ?
O12 Mn2 Mn2 150.36(7) 12_557 11_557 ?
O1 Mn2 Mn2 80.19(5) 11_557 11_557 ?
O51 Mn2 Mn2 121.19(4) . 11_557 ?
O51 Mn2 Mn2 43.11(6) 11_557 11_557 ?
O1 Mn2 Mn2 42.28(4) 3 11_557 ?
Mn3 Mn2 Mn2 61.000(13) 11_557 11_557 ?
Mn1 Mn2 Mn2 60.0 . 11_557 ?
Mn2 Mn2 Mn2 119.942(1) 12_557 11_557 ?
O2 Mn3 O51 170.87(9) . . ?
O2 Mn3 O31 88.93(8) . . ?
O51 Mn3 O31 94.26(8) . . ?
O2 Mn3 O1 88.80(8) . . ?
O51 Mn3 O1 86.35(7) . . ?
O31 Mn3 O1 168.28(9) . . ?
O2 Mn3 O32 87.46(8) . 2 ?
O51 Mn3 O32 100.40(8) . 2 ?
O31 Mn3 O32 99.71(9) . 2 ?
O1 Mn3 O32 91.68(8) . 2 ?
O2 Mn3 O1 79.81(8) . 3 ?
O51 Mn3 O1 91.53(7) . 3 ?
O31 Mn3 O1 91.80(8) . 3 ?
O1 Mn3 O1 76.48(10) . 3 ?
O32 Mn3 O1 162.68(8) 2 3 ?
O2 Mn3 Mn3 38.59(5) . 2 ?
O51 Mn3 Mn3 138.11(5) . 2 ?
O31 Mn3 Mn3 127.38(6) . 2 ?
O1 Mn3 Mn3 52.00(5) . 2 ?
O32 Mn3 Mn3 79.11(6) 2 2 ?
O1 Mn3 Mn3 83.62(5) 3 2 ?
O2 Mn3 Mn3 38.59(5) . 3 ?
O51 Mn3 Mn3 133.50(5) . 3 ?
O31 Mn3 Mn3 81.70(6) . 3 ?
O1 Mn3 Mn3 89.37(5) . 3 ?
O32 Mn3 Mn3 126.01(6) 2 3 ?
O1 Mn3 Mn3 42.79(5) 3 3 ?
Mn3 Mn3 Mn3 60.0 2 3 ?
O2 Mn3 Mn1 81.73(8) . . ?
O51 Mn3 Mn1 89.72(4) . . ?
O31 Mn3 Mn1 130.55(7) . . ?
O1 Mn3 Mn1 37.73(5) . . ?
O32 Mn3 Mn1 127.96(6) 2 . ?
O1 Mn3 Mn1 38.78(5) 3 . ?
Mn3 Mn3 Mn1 61.226(6) 2 . ?
Mn3 Mn3 Mn1 61.226(6) 3 . ?
O2 Mn3 Mn2 131.82(6) . 12_557 ?
O51 Mn3 Mn2 44.53(5) . 12_557 ?
O31 Mn3 Mn2 138.79(7) . 12_557 ?
O1 Mn3 Mn2 43.23(5) . 12_557 ?
O32 Mn3 Mn2 89.49(6) 2 12_557 ?
O1 Mn3 Mn2 90.31(5) 3 12_557 ?
Mn3 Mn3 Mn2 93.759(15) 2 12_557 ?
Mn3 Mn3 Mn2 124.283(10) 3 12_557 ?
Mn1 Mn3 Mn2 63.063(11) . 12_557 ?
Mn1 O1 Mn3 102.42(9) . . ?
Mn1 O1 Mn2 104.73(8) . 12_557 ?
Mn3 O1 Mn2 98.06(7) . 12_557 ?
Mn1 O1 Mn3 91.67(7) . 2 ?
Mn3 O1 Mn3 85.21(7) . 2 ?
Mn2 O1 Mn3 162.06(10) 12_557 2 ?
Mn1 O1 Mn2 93.53(7) . 2 ?
Mn3 O1 Mn2 161.29(10) . 2 ?
Mn2 O1 Mn2 87.11(6) 12_557 2 ?
Mn3 O1 Mn2 84.60(6) 2 2 ?
Mn3 O2 Mn3 102.82(10) 2 . ?
Mn3 O2 Mn3 102.82(10) 2 3 ?
Mn3 O2 Mn3 102.82(10) . 3 ?
O11 C11 O12 125.8(3) . . ?
O11 C11 C12 117.8(3) . . ?
O12 C11 C12 116.3(3) . . ?
C11 O11 Mn2 132.21(19) . . ?
C11 O12 Mn2 129.12(18) . 11_557 ?
C17 C12 C13 117.7(3) . . ?
C17 C12 C11 124.1(3) . . ?
C13 C12 C11 118.2(3) . . ?
C14 C13 C12 120.8(4) . . ?
C15 C14 C13 120.6(4) . . ?
C14 C15 C16 119.4(4) . . ?
C15 C16 C17 120.6(4) . . ?
O18 C17 C16 118.8(3) . . ?
O18 C17 C12 120.3(3) . . ?
C16 C17 C12 120.8(4) . . ?
C17 O18 C19 116.9(3) . . ?
C20 C19 O18 124.4(4) . . ?
C20 C19 C24 118.2(5) . . ?
O18 C19 C24 117.4(5) . . ?
C21 C20 C19 121.2(5) . . ?
C22 C21 C20 120.2(6) . . ?
C21 C22 C23 120.2(5) . . ?
C22 C23 C24 121.0(5) . . ?
C19 C24 C23 119.2(6) . . ?
O32 C31 O31 125.1(3) . . ?
O32 C31 C32 119.8(3) . . ?
O31 C31 C32 115.0(3) . . ?
C31 O31 Mn3 128.65(19) . . ?
C31 O32 Mn3 124.64(19) . 3 ?
C37 C32 C33 117.1(3) . . ?
C37 C32 C31 125.6(4) . . ?
C33 C32 C31 117.2(3) . . ?
C34 C33 C32 122.6(5) . . ?
C33 C34 C35 116.9(6) . . ?
C36 C35 C34 122.0(4) . . ?
C35 C36 C37 118.4(5) . . ?
C32 C37 O38 120.9(4) . . ?
C32 C37 C36 122.8(5) . . ?
O38 C37 C36 115.2(4) . . ?
C39B O38 C37 135.8(5) . . ?
C39B O38 C39A 26.3(4) . . ?
C37 O38 C39A 112.4(5) . . ?
C40A C39A C44A 120.0 . . ?
C40A C39A O38 126.6(4) . . ?
C44A C39A O38 113.4(4) . . ?
C41A C40A C39A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C43A C44A C39A 120.0 . . ?
O38 C39B C40B 104.3(4) . . ?
O38 C39B C44B 135.6(4) . . ?
C40B C39B C44B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C42B C43B C44B 120.0 . . ?
C43B C44B C39B 120.0 . . ?
C52 O51 Mn3 117.84(9) . . ?
C52 O51 Mn2 114.17(13) . . ?
Mn3 O51 Mn2 103.55(7) . . ?
C52 O51 Mn2 124.85(6) . 12_557 ?
Mn3 O51 Mn2 98.77(7) . 12_557 ?
Mn2 O51 Mn2 93.28(6) . 12_557 ?
O51 C52 C53 110.0 . . ?
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 1.9018(18) 12_557 ?
Mn1 O1 1.9018(18) . ?
Mn1 O1 1.9018(18) 11_557 ?
Mn1 O1 1.9018(18) 10_557 ?
Mn1 O1 1.9018(18) 2 ?
Mn1 O1 1.9018(18) 3 ?
Mn1 Mn3 3.0353(4) 2 ?
Mn1 Mn3 3.0353(4) 10_557 ?
Mn1 Mn3 3.0353(4) . ?
Mn1 Mn3 3.0353(4) 12_557 ?
Mn1 Mn3 3.0353(4) 11_557 ?
Mn1 Mn3 3.0353(4) 3 ?
Mn2 O11 2.066(2) . ?
Mn2 O12 2.087(2) 12_557 ?
Mn2 O1 2.1817(18) 11_557 ?
Mn2 O51 2.2170(18) . ?
Mn2 O51 2.238(7) 11_557 ?
Mn2 O1 2.5063(19) 3 ?
Mn2 Mn3 3.1536(6) 11_557 ?
Mn2 Mn2 3.2389(4) 12_557 ?
Mn2 Mn2 3.2389(4) 11_557 ?
Mn3 O2 1.8692(14) . ?
Mn3 O51 1.9068(17) . ?
Mn3 O31 1.958(2) . ?
Mn3 O1 1.9918(18) . ?
Mn3 O32 2.115(2) 2 ?
Mn3 O1 2.3109(18) 3 ?
Mn3 Mn3 2.9221(7) 2 ?
Mn3 Mn3 2.9221(7) 3 ?
Mn3 Mn2 3.1536(6) 12_557 ?
O1 Mn2 2.1817(18) 12_557 ?
O1 Mn3 2.3109(18) 2 ?
O1 Mn2 2.5063(19) 2 ?
O2 Mn3 1.8692(13) 2 ?
O2 Mn3 1.8692(14) 3 ?
C11 O11 1.249(3) . ?
C11 O12 1.265(3) . ?
C11 C12 1.498(4) . ?
O12 Mn2 2.087(2) 11_557 ?
C12 C17 1.395(5) . ?
C12 C13 1.405(5) . ?
C13 C14 1.393(5) . ?
C14 C15 1.370(7) . ?
C15 C16 1.389(7) . ?
C16 C17 1.390(5) . ?
C17 O18 1.386(5) . ?
O18 C19 1.390(5) . ?
C19 C20 1.390(7) . ?
C19 C24 1.394(6) . ?
C20 C21 1.387(7) . ?
C21 C22 1.353(8) . ?
C22 C23 1.362(9) . ?
C23 C24 1.404(8) . ?
C31 O32 1.251(4) . ?
C31 O31 1.277(4) . ?
C31 C32 1.498(4) . ?
O32 Mn3 2.115(2) 3 ?
C32 C37 1.348(5) . ?
C32 C33 1.411(6) . ?
C33 C34 1.381(6) . ?
C34 C35 1.390(8) . ?
C35 C36 1.373(9) . ?
C36 C37 1.387(6) . ?
C37 O38 1.376(6) . ?
O38 C39B 1.214(5) . ?
O38 C39A 1.425(6) . ?
C39A C40A 1.3900 . ?
C39A C44A 1.3900 . ?
C40A C41A 1.3900 . ?
C41A C42A 1.3900 . ?
C42A C43A 1.3900 . ?
C43A C44A 1.3900 . ?
C39B C40B 1.3900 . ?
C39B C44B 1.3900 . ?
C40B C41B 1.3900 . ?
C41B C42B 1.3900 . ?
C42B C43B 1.3900 . ?
C43B C44B 1.3900 . ?
O51 C52 1.4610 . ?
O51 Mn2 2.2379(16) 12_557 ?
C52 C53 1.5003 . ?
