#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001537.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_7001537
loop_
_publ_author_name
'Prescimone, Alessandro'
'Milios, Constantinos J.'
'Sanchez-Benitez, Javier'
'Kamenev, Konstantin V.'
'Loose, Claudia'
'Kortus, Jens'
'Moggach, Stephen'
'Murrie, Mark'
'Warren, John E.'
'Lennie, Alistair R.'
'Parsons, Simon'
'Brechin, Euan K.'
_publ_section_title
;
 High pressure induced spin changes and magneto-structural correlations
 in hexametallic SMMs
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              4858
_journal_page_last               4867
_journal_paper_doi               10.1039/b902485a
_journal_year                    2009
_chemical_compound_source        'Synthesis by C. Milios'
_chemical_formula_moiety         '[Mn6 (EthSal)6 (EtOH)6 (Me2COOPhen)2 O2]'
_chemical_formula_sum            'C84 H108 Mn6 N6 O24'
_chemical_formula_weight         1915.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'From ambient pressure structure'
_audit_creation_date             09-02-02
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 108.186(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4723(13)
_cell_length_b                   22.703(5)
_cell_length_c                   14.5813(15)
_cell_measurement_reflns_used    3165
_cell_measurement_temperature    300
_cell_measurement_theta_max      17
_cell_measurement_theta_min      2
_cell_volume                     3922.6(10)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_pressure         1500000
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.504
_diffrn_measured_fraction_theta_max 0.477
_diffrn_measurement_device       'Bruker SMART APEX-II on Station 9.8, SRS'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.48650
_diffrn_reflns_av_R_equivalents  0.146
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20027
_diffrn_reflns_theta_full        11.126
_diffrn_reflns_theta_max         14.835
_diffrn_reflns_theta_min         1.287
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_recrystallization_method
;
Slow evaporation of an ethanol solution
;
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0034
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         2268
_refine_ls_number_restraints     840
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.008399
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method=
SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6)
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1219
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1219
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1422
_reflns_number_total             2288
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            b902485a.txt
_cod_data_source_block           mn6sa3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P 1 21/n 1 '
_cod_database_code               7001537
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Mn1 Mn 0.01850(10) -0.0004(2) 0.11403(12) 0.0546 1.0000 Uani . . . . . . .
Mn2 Mn 0.13253(9) 0.11841(15) 0.05779(10) 0.0460 1.0000 Uani . . . . . . .
Mn3 Mn -0.07424(9) 0.12896(15) 0.14497(10) 0.0482 1.0000 Uani . . . . . . .
O123 O 0.0312(5) 0.0854(8) 0.1115(5) 0.0603 1.0000 Uani . . . . . . .
O11 O -0.0189(5) -0.0838(4) 0.0997(4) 0.0567 1.0000 Uani D U . . . . .
C11 C -0.0313(5) -0.1141(3) 0.1778(4) 0.0440 1.0000 Uani D U . . . . .
C21 C -0.0009(6) -0.1732(4) 0.1860(5) 0.0509 1.0000 Uani D U . . . . .
C31 C -0.0098(6) -0.2062(4) 0.2603(5) 0.0516 1.0000 Uani D U . . . . .
C41 C -0.0489(7) -0.1818(4) 0.3290(5) 0.0490 1.0000 Uani D U . . . . .
C51 C -0.0850(7) -0.1248(4) 0.3206(5) 0.0483 1.0000 Uani D U . . . . .
C61 C -0.0797(6) -0.0902(3) 0.2429(4) 0.0420 1.0000 Uani D U . . . . .
C71 C -0.1278(5) -0.0307(4) 0.2329(5) 0.0399 1.0000 Uani D U . . . . .
N91 N -0.0990(5) 0.0074(3) 0.1780(5) 0.0402 1.0000 Uani D U . . . . .
O91 O -0.1547(4) 0.0614(4) 0.1638(4) 0.0368 1.0000 Uani D U . . . . .
C81 C -0.2071(7) -0.0136(4) 0.2867(6) 0.0548 1.0000 Uani D U . . . . .
C910 C -0.3273(9) -0.026(3) 0.228(2) 0.22(2) 0.5000 Uiso D . . . . . .
C911 C -0.288(2) -0.0631(11) 0.280(3) 0.186(16) 0.5000 Uiso D . . . . . .
O12 O 0.2409(3) 0.1497(3) 0.0098(3) 0.0333 1.0000 Uani D U . . . . .
C12 C 0.3508(3) 0.1318(3) 0.0497(5) 0.0250 1.0000 Uani D U . . . . .
C22 C 0.4341(4) 0.1751(3) 0.0652(5) 0.0350 1.0000 Uani D U . . . . .
C32 C 0.5445(4) 0.1616(4) 0.1058(6) 0.0386 1.0000 Uani D U . . . . .
C42 C 0.5772(3) 0.1041(4) 0.1264(6) 0.0409 1.0000 Uani D U . . . . .
C52 C 0.4987(4) 0.0605(3) 0.1103(5) 0.0346 1.0000 Uani D U . . . . .
C62 C 0.3828(3) 0.0736(3) 0.0710(5) 0.0294 1.0000 Uani D U . . . . .
C72 C 0.3014(3) 0.0255(3) 0.0594(5) 0.0309 1.0000 Uani D U . . . . .
N92 N 0.1971(4) 0.0378(3) 0.0520(4) 0.0318 1.0000 Uani D U . . . . .
O92 O 0.1223(3) -0.0089(4) 0.0370(4) 0.0372 1.0000 Uani D U . . . . .
C82 C 0.3374(4) -0.0372(4) 0.0550(5) 0.0383 1.0000 Uani D U . . . . .
C92 C 0.3577(7) -0.0679(5) 0.1512(7) 0.0636 1.0000 Uani D U . . . . .
O13 O -0.1814(4) 0.1740(5) 0.1725(5) 0.0813 1.0000 Uani D U . . . . .
C13 C -0.1572(5) 0.2266(4) 0.2202(5) 0.0473 1.0000 Uani D U . . . . .
C23 C -0.2201(5) 0.2414(5) 0.2811(6) 0.0548 1.0000 Uani D U . . . . .
C33 C -0.2001(6) 0.2916(5) 0.3325(5) 0.0612 1.0000 Uani D U . . . . .
C43 C -0.1162(7) 0.3295(5) 0.3262(6) 0.0820 1.0000 Uani D U . . . . .
C53 C -0.0563(6) 0.3178(4) 0.2641(6) 0.0674 1.0000 Uani D U . . . . .
C63 C -0.0745(5) 0.2659(4) 0.2106(4) 0.0437 1.0000 Uani D U . . . . .
C73 C -0.0079(6) 0.2552(3) 0.1460(5) 0.0464 1.0000 Uani D U . . . . .
N93 N 0.0060(5) 0.2012(4) 0.1209(5) 0.0510 1.0000 Uani D U . . . . .
O93 O 0.0652(4) 0.1936(4) 0.0556(4) 0.0678 1.0000 Uani D U . . . . .
C83 C 0.0477(5) 0.3053(4) 0.1121(6) 0.0686 1.0000 Uani D U . . . . .
C93 C -0.0371(10) 0.3514(6) 0.0618(9) 0.1200 1.0000 Uani D U . . . . .
O1 O 0.2167(6) 0.0608(4) 0.3320(4) 0.0717 1.0000 Uani D U . . . . .
O2 O 0.1446(4) -0.0215(4) 0.2427(3) 0.0553 1.0000 Uani D U . . . . .
C1 C 0.2025(6) 0.0046(3) 0.3210(3) 0.0441 1.0000 Uani D U . . . . .
C2 C 0.2536(4) -0.0334(3) 0.4082(3) 0.0424 1.0000 Uani D U . . . . .
C3 C 0.2220(5) -0.0930(3) 0.4073(3) 0.0391 1.0000 Uani D U . . . . .
C4 C 0.2659(4) -0.1274(3) 0.4900(3) 0.0440 1.0000 Uani D U . . . . .
C5 C 0.3488(5) -0.1043(4) 0.5695(3) 0.0606 1.0000 Uani D U . . . . .
C6 C 0.3847(5) -0.0461(4) 0.5694(3) 0.0683 1.0000 Uani D U . . . . .
C7 C 0.3373(5) -0.0104(3) 0.4887(4) 0.0559 1.0000 Uani D U . . . . .
C8 C 0.2293(6) -0.1894(4) 0.4899(4) 0.0551 1.0000 Uani D U . . . . .
C9 C 0.4764(7) -0.0225(5) 0.6523(4) 0.1065 1.0000 Uani D U . . . . .
O14 O 0.0382(4) 0.1312(6) 0.3015(5) 0.0747 1.0000 Uani D U . . . . .
C14 C 0.0276(18) 0.1295(12) 0.4005(8) 0.098(4) 0.5000 Uiso D U . . 1 . .
C24 C -0.0485(16) 0.0787(13) 0.4066(13) 0.099(4) 0.5000 Uiso D U . . 1 . .
C140 C 0.0326(17) 0.1684(12) 0.3826(13) 0.106(5) 0.5000 Uiso D U . . 2 . .
C240 C 0.1411(15) 0.161(2) 0.4651(11) 0.106(5) 0.5000 Uiso D U . . 2 . .
O15 O 0.2458(4) 0.1252(5) 0.2028(4) 0.0546 1.0000 Uani D U . . . . .
C15 C 0.2965(8) 0.1789(5) 0.2543(7) 0.0851 1.0000 Uani D U . . . . .
C25 C 0.4141(9) 0.1645(9) 0.3205(7) 0.1375 1.0000 Uani D U . . . . .
O124 O -0.1666(5) 0.1390(6) -0.0191(5) 0.0888 1.0000 Uani D U . . . . .
C120 C -0.2040(8) 0.1944(6) -0.0722(8) 0.0821 1.0000 Uani D U . . . . .
C121 C -0.3006(7) 0.2196(8) -0.0430(7) 0.1175 1.0000 Uani D U . . . . .
H14 H 0.0948 0.1086 0.3111 0.1157 1.0000 Uiso . . . . . . .
H15 H 0.2359 0.1035 0.2465 0.0854 1.0000 Uiso . . . . . . .
H124 H -0.1172 0.1242 -0.0406 0.1371 1.0000 Uiso . . . . . . .
H31 H 0.1711 -0.1098 0.3506 0.0474 1.0000 Uiso . . . . . . .
H51 H 0.3813 -0.1284 0.6243 0.0726 1.0000 Uiso . . . . . . .
H71 H 0.3615 0.0293 0.4883 0.0695 1.0000 Uiso . . . . . . .
H81 H 0.2665 -0.2068 0.5510 0.0680 1.0000 Uiso . . . . . . .
H82 H 0.1500 -0.1908 0.4780 0.0680 1.0000 Uiso . . . . . . .
H83 H 0.2481 -0.2107 0.4409 0.0680 1.0000 Uiso . . . . . . .
H91 H 0.4902 0.0174 0.6405 0.1265 1.0000 Uiso . . . . . . .
H92 H 0.4549 -0.0252 0.7092 0.1265 1.0000 Uiso . . . . . . .
H93 H 0.5432 -0.0450 0.6605 0.1265 1.0000 Uiso . . . . . . .
H141 H -0.0044 0.1652 0.4131 0.1191 0.5000 Uiso . . . . 1 . .
H142 H 0.0999 0.1241 0.4462 0.1191 0.5000 Uiso . . . . 1 . .
H143 H 0.0239 0.2080 0.3634 0.1287 0.5000 Uiso . . . . 2 . .
H144 H -0.0296 0.1562 0.4030 0.1287 0.5000 Uiso . . . . 2 . .
H151 H 0.2516 0.1929 0.2917 0.1120 1.0000 Uiso . . . . . . .
H152 H 0.3012 0.2083 0.2094 0.1120 1.0000 Uiso . . . . . . .
H1201 H -0.1435 0.2215 -0.0574 0.1036 1.0000 Uiso . . . . . . .
H1202 H -0.2289 0.1865 -0.1396 0.1036 1.0000 Uiso . . . . . . .
H211 H 0.0266 -0.1907 0.1384 0.0618 1.0000 Uiso . . . . . . .
H221 H 0.4129 0.2146 0.0472 0.0435 1.0000 Uiso . . . . . . .
H231 H -0.2778 0.2154 0.2863 0.0671 1.0000 Uiso . . . . . . .
H241 H -0.0553 0.0771 0.4699 0.1207 0.5000 Uiso . . . . 1 . .
H242 H -0.1207 0.0838 0.3608 0.1207 0.5000 Uiso . . . . 1 . .
H243 H -0.0164 0.0426 0.3940 0.1207 0.5000 Uiso . . . . 1 . .
H251 H 0.4475 0.1990 0.3543 0.1500 1.0000 Uiso . . . . . . .
H252 H 0.4093 0.1351 0.3654 0.1500 1.0000 Uiso . . . . . . .
H253 H 0.4589 0.1505 0.2831 0.1500 1.0000 Uiso . . . . . . .
H311 H 0.0112 -0.2465 0.2647 0.0638 1.0000 Uiso . . . . . . .
H321 H 0.5996 0.1919 0.1201 0.0467 1.0000 Uiso . . . . . . .
H331 H -0.2440 0.3010 0.3733 0.0755 1.0000 Uiso . . . . . . .
H411 H -0.0511 -0.2045 0.3831 0.0595 1.0000 Uiso . . . . . . .
H421 H 0.6552 0.0945 0.1520 0.0490 1.0000 Uiso . . . . . . .
H431 H -0.1000 0.3641 0.3650 0.1044 1.0000 Uiso . . . . . . .
H511 H -0.1138 -0.1083 0.3680 0.0605 1.0000 Uiso . . . . . . .
H521 H 0.5220 0.0208 0.1256 0.0428 1.0000 Uiso . . . . . . .
H531 H -0.0016 0.3452 0.2576 0.0843 1.0000 Uiso . . . . . . .
H811 H -0.1891 -0.0352 0.3452 0.0723 0.5000 Uiso . . . . . . .
H812 H -0.1995 0.0274 0.3006 0.0723 0.5000 Uiso . . . . . . .
H813 H -0.1661 -0.0063 0.3523 0.0723 0.5000 Uiso . . . . . . .
H814 H -0.2473 0.0210 0.2588 0.0723 0.5000 Uiso . . . . . . .
H821 H 0.4052 -0.0378 0.0383 0.0440 1.0000 Uiso . . . . . . .
H822 H 0.2800 -0.0576 0.0071 0.0440 1.0000 Uiso . . . . . . .
H831 H 0.1020 0.3227 0.1663 0.0899 1.0000 Uiso . . . . . . .
H832 H 0.0844 0.2908 0.0686 0.0899 1.0000 Uiso . . . . . . .
H911 H -0.3761 -0.0151 0.2638 0.2686 0.5000 Uiso . . . . . . .
H912 H -0.3356 -0.0672 0.2142 0.2686 0.5000 Uiso . . . . . . .
H913 H -0.3460 -0.0046 0.1695 0.2686 0.5000 Uiso . . . . . . .
H914 H -0.3397 -0.0528 0.3141 0.2232 0.5000 Uiso . . . . . . .
H915 H -0.2482 -0.0976 0.3079 0.2232 0.5000 Uiso . . . . . . .
H916 H -0.3294 -0.0704 0.2143 0.2232 0.5000 Uiso . . . . . . .
H921 H 0.3803 -0.1073 0.1466 0.0663 1.0000 Uiso . . . . . . .
H922 H 0.4153 -0.0477 0.1994 0.0663 1.0000 Uiso . . . . . . .
H923 H 0.2900 -0.0675 0.1682 0.0663 1.0000 Uiso . . . . . . .
H931 H 0.0004 0.3826 0.0412 0.1596 1.0000 Uiso . . . . . . .
H932 H -0.0738 0.3662 0.1052 0.1596 1.0000 Uiso . . . . . . .
H933 H -0.0914 0.3343 0.0075 0.1596 1.0000 Uiso . . . . . . .
H1211 H -0.3251 0.2555 -0.0771 0.1459 1.0000 Uiso . . . . . . .
H1212 H -0.2758 0.2275 0.0245 0.1459 1.0000 Uiso . . . . . . .
H1213 H -0.3613 0.1925 -0.0578 0.1459 1.0000 Uiso . . . . . . .
H2401 H 0.1381 0.1842 0.5181 0.1283 0.5000 Uiso . . . . 2 . .
H2402 H 0.2029 0.1722 0.4449 0.1283 0.5000 Uiso . . . . 2 . .
H2403 H 0.1494 0.1203 0.4845 0.1283 0.5000 Uiso . . . . 2 . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0010 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0020 0.0010 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0040 0.0030 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.2280 0.3590 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O92 2_555 Mn1 . Mn2 . 87.0(2) yes
O92 2_555 Mn1 . Mn3 . 81.7(2) yes
Mn2 . Mn1 . Mn3 . 59.29(11) yes
O92 2_555 Mn1 . O123 . 86.3(4) yes
Mn2 . Mn1 . O123 . 29.53(18) yes
Mn3 . Mn1 . O123 . 29.99(19) yes
O92 2_555 Mn1 . O11 . 84.4(3) yes
Mn2 . Mn1 . O11 . 152.14(19) yes
Mn3 . Mn1 . O11 . 144.41(16) yes
O123 . Mn1 . O11 . 170.2(3) yes
O92 2_555 Mn1 . N91 . 89.2(2) yes
Mn2 . Mn1 . N91 . 119.3(3) yes
Mn3 . Mn1 . N91 . 60.2(2) yes
O123 . Mn1 . N91 . 89.7(3) yes
O11 . Mn1 . N91 . 87.1(3) yes
O92 2_555 Mn1 . O92 . 84.66(18) yes
Mn2 . Mn1 . O92 . 61.5(3) yes
Mn3 . Mn1 . O92 . 119.6(3) yes
O123 . Mn1 . O92 . 90.9(3) yes
O11 . Mn1 . O92 . 91.3(4) yes
O92 2_555 Mn1 . O2 . 171.7(4) yes
Mn2 . Mn1 . O2 . 98.6(2) yes
Mn3 . Mn1 . O2 . 106.5(3) yes
O123 . Mn1 . O2 . 101.7(4) yes
O11 . Mn1 . O2 . 87.8(3) yes
N91 . Mn1 . O92 . 173.8(3) yes
N91 . Mn1 . O2 . 93.3(3) yes
O92 . Mn1 . O2 . 92.6(2) yes
O11 2_555 Mn2 . Mn1 . 78.4(2) yes
O11 2_555 Mn2 . Mn3 . 95.43(12) yes
Mn1 . Mn2 . Mn3 . 59.86(9) yes
O11 2_555 Mn2 . O123 . 89.7(3) yes
Mn1 . Mn2 . O123 . 31.5(5) yes
Mn3 . Mn2 . O123 . 28.6(5) yes
O11 2_555 Mn2 . O12 . 92.7(2) yes
Mn1 . Mn2 . O12 . 147.1(3) yes
Mn3 . Mn2 . O12 . 153.1(3) yes
O123 . Mn2 . O12 . 176.7(3) yes
O11 2_555 Mn2 . N92 . 77.8(3) yes
Mn1 . Mn2 . N92 . 58.10(19) yes
Mn3 . Mn2 . N92 . 117.7(2) yes
O123 . Mn2 . N92 . 89.1(6) yes
O12 . Mn2 . N92 . 89.1(2) yes
O11 2_555 Mn2 . O93 . 98.7(3) yes
Mn1 . Mn2 . O93 . 121.39(18) yes
Mn3 . Mn2 . O93 . 62.28(18) yes
O123 . Mn2 . O93 . 90.8(5) yes
O12 . Mn2 . O93 . 91.1(3) yes
O11 2_555 Mn2 . O15 . 164.9(4) yes
Mn1 . Mn2 . O15 . 90.9(3) yes
Mn3 . Mn2 . O15 . 88.14(13) yes
O123 . Mn2 . O15 . 86.5(3) yes
O12 . Mn2 . O15 . 90.7(2) yes
N92 . Mn2 . O93 . 176.5(3) yes
N92 . Mn2 . O15 . 87.5(4) yes
O93 . Mn2 . O15 . 95.9(4) yes
Mn2 . Mn3 . Mn1 . 60.84(8) yes
Mn2 . Mn3 . O123 . 28.8(5) yes
Mn1 . Mn3 . O123 . 32.3(5) yes
Mn2 . Mn3 . O91 . 121.4(2) yes
Mn1 . Mn3 . O91 . 61.0(2) yes
O123 . Mn3 . O91 . 93.3(5) yes
Mn2 . Mn3 . O13 . 149.4(3) yes
Mn1 . Mn3 . O13 . 149.0(3) yes
O123 . Mn3 . O13 . 177.2(4) yes
O91 . Mn3 . O13 . 88.0(3) yes
Mn2 . Mn3 . N93 . 59.2(2) yes
Mn1 . Mn3 . N93 . 119.80(19) yes
O123 . Mn3 . N93 . 87.5(5) yes
O91 . Mn3 . N93 . 177.9(3) yes
O13 . Mn3 . N93 . 91.1(4) yes
Mn2 . Mn3 . O14 . 94.52(13) yes
Mn1 . Mn3 . O14 . 91.4(3) yes
O123 . Mn3 . O14 . 90.6(3) yes
O91 . Mn3 . O14 . 93.5(4) yes
O13 . Mn3 . O14 . 91.8(3) yes
Mn2 . Mn3 . O124 . 78.56(13) yes
Mn1 . Mn3 . O124 . 91.7(3) yes
O123 . Mn3 . O124 . 86.9(3) yes
O91 . Mn3 . O124 . 96.5(4) yes
O13 . Mn3 . O124 . 90.5(3) yes
N93 . Mn3 . O14 . 88.4(4) yes
N93 . Mn3 . O124 . 81.6(4) yes
O14 . Mn3 . O124 . 169.8(4) yes
Mn1 . O123 . Mn2 . 118.9(6) yes
Mn1 . O123 . Mn3 . 117.7(5) yes
Mn2 . O123 . Mn3 . 122.6(10) yes
Mn2 2_555 O11 . Mn1 . 117.9(3) yes
Mn2 2_555 O11 . C11 . 115.9(5) yes
Mn1 . O11 . C11 . 118.8(3) yes
O11 . C11 . C21 . 117.04(7) yes
O11 . C11 . C61 . 123.79(7) yes
C21 . C11 . C61 . 118.98(7) yes
C11 . C21 . C31 . 121.03(8) yes
C11 . C21 . H211 . 119.4 no
C31 . C21 . H211 . 119.6 no
C21 . C31 . C41 . 120.23(8) yes
C21 . C31 . H311 . 119.9 no
C41 . C31 . H311 . 119.9 no
C31 . C41 . C51 . 120.34(8) yes
C31 . C41 . H411 . 120.0 no
C51 . C41 . H411 . 119.7 no
C41 . C51 . C61 . 120.52(8) yes
C41 . C51 . H511 . 119.9 no
C61 . C51 . H511 . 119.6 no
C51 . C61 . C11 . 118.55(7) yes
C51 . C61 . C71 . 118.43(7) yes
C11 . C61 . C71 . 123.01(7) yes
C61 . C71 . N91 . 119.29(7) yes
C61 . C71 . C81 . 120.37(7) yes
N91 . C71 . C81 . 120.33(7) yes
Mn1 . N91 . C71 . 128.2(3) yes
Mn1 . N91 . O91 . 114.7(3) yes
C71 . N91 . O91 . 117.10(8) yes
N91 . O91 . Mn3 . 118.1(3) yes
C71 . C81 . C910 . 111.15(9) yes
C71 . C81 . C911 . 108.6(7) yes
C910 . C81 . C911 . 44(3) yes
C71 . C81 . H811 . 109.1 no
C910 . C81 . H811 . 109.0 no
C911 . C81 . H811 . 68.5 no
C71 . C81 . H812 . 109.1 no
C910 . C81 . H812 . 108.9 no
C911 . C81 . H812 . 140.3 no
H811 . C81 . H812 . 109.6 no
C71 . C81 . H813 . 109.8 no
C910 . C81 . H813 . 137.2 no
C911 . C81 . H813 . 109.6 no
H811 . C81 . H813 . 44.1 no
H812 . C81 . H813 . 68.1 no
C71 . C81 . H814 . 109.7 no
C910 . C81 . H814 . 67.4 no
C911 . C81 . H814 . 109.6 no
H811 . C81 . H814 . 139.3 no
H812 . C81 . H814 . 44.7 no
H813 . C81 . H814 . 109.5 no
C81 . C910 . C911 . 67.6(15) yes
C81 . C910 . H911 . 109.8 no
C911 . C910 . H911 . 92.6 no
C81 . C910 . H912 . 109.3 no
C911 . C910 . H912 . 54.3 no
H911 . C910 . H912 . 109.5 no
C81 . C910 . H913 . 109.5 no
C911 . C910 . H913 . 156.5 no
H911 . C910 . H913 . 109.7 no
H912 . C910 . H913 . 109.1 no
C81 . C910 . H916 . 105.0 no
C911 . C910 . H916 . 52.1 no
H911 . C910 . H916 . 112.9 no
H912 . C910 . H916 . 4.5 no
H913 . C910 . H916 . 109.9 no
C81 . C911 . C910 . 68.0(16) yes
C81 . C911 . H912 . 109.0 no
C910 . C911 . H912 . 53.4 no
C81 . C911 . H914 . 109.6 no
C910 . C911 . H914 . 87.0 no
H912 . C911 . H914 . 104.1 no
C81 . C911 . H915 . 109.5 no
C910 . C911 . H915 . 162.5 no
H912 . C911 . H915 . 114.9 no
H914 . C911 . H915 . 109.6 no
C81 . C911 . H916 . 109.4 no
C910 . C911 . H916 . 58.0 no
H912 . C911 . H916 . 6.2 no
H914 . C911 . H916 . 109.3 no
H915 . C911 . H916 . 109.4 no
Mn2 . O12 . C12 . 118.5(3) yes
O12 . C12 . C22 . 117.06(7) yes
O12 . C12 . C62 . 123.79(7) yes
C22 . C12 . C62 . 119.09(7) yes
C12 . C22 . C32 . 121.06(8) yes
C12 . C22 . H221 . 119.5 no
C32 . C22 . H221 . 119.5 no
C22 . C32 . C42 . 120.26(8) yes
C22 . C32 . H321 . 120.0 no
C42 . C32 . H321 . 119.7 no
C32 . C42 . C52 . 120.36(8) yes
C32 . C42 . H421 . 120.1 no
C52 . C42 . H421 . 119.6 no
C42 . C52 . C62 . 120.52(8) yes
C42 . C52 . H521 . 119.9 no
C62 . C52 . H521 . 119.6 no
C52 . C62 . C12 . 118.57(7) yes
C52 . C62 . C72 . 118.42(7) yes
C12 . C62 . C72 . 122.92(7) yes
C62 . C72 . N92 . 119.25(7) yes
C62 . C72 . C82 . 120.40(7) yes
N92 . C72 . C82 . 120.35(7) yes
Mn2 . N92 . C72 . 126.5(2) yes
Mn2 . N92 . O92 . 116.4(3) yes
C72 . N92 . O92 . 117.10(8) yes
Mn1 2_555 O92 . N92 . 110.4(5) yes
Mn1 2_555 O92 . Mn1 . 95.34(18) yes
N92 . O92 . Mn1 . 111.5(4) yes
C72 . C82 . C92 . 111.19(9) yes
C72 . C82 . H821 . 109.0 no
C92 . C82 . H821 . 109.1 no
C72 . C82 . H822 . 109.0 no
C92 . C82 . H822 . 109.1 no
H821 . C82 . H822 . 109.5 no
C82 . C92 . H921 . 109.6 no
C82 . C92 . H922 . 109.4 no
H921 . C92 . H922 . 109.7 no
C82 . C92 . H923 . 109.3 no
H921 . C92 . H923 . 109.6 no
H922 . C92 . H923 . 109.3 no
Mn3 . O13 . C13 . 122.7(4) yes
O13 . C13 . C23 . 117.06(7) yes
O13 . C13 . C63 . 123.83(7) yes
C23 . C13 . C63 . 119.10(7) yes
C13 . C23 . C33 . 121.05(8) yes
C13 . C23 . H231 . 119.3 no
C33 . C23 . H231 . 119.6 no
C23 . C33 . C43 . 120.25(8) yes
C23 . C33 . H331 . 119.8 no
C43 . C33 . H331 . 119.9 no
C33 . C43 . C53 . 120.36(8) yes
C33 . C43 . H431 . 119.9 no
C53 . C43 . H431 . 119.7 no
C43 . C53 . C63 . 120.52(8) yes
C43 . C53 . H531 . 119.8 no
C63 . C53 . H531 . 119.7 no
C13 . C63 . C53 . 118.59(7) yes
C13 . C63 . C73 . 122.98(7) yes
C53 . C63 . C73 . 118.42(7) yes
C63 . C73 . N93 . 119.26(7) yes
C63 . C73 . C83 . 120.36(7) yes
N93 . C73 . C83 . 120.33(7) yes
Mn3 . N93 . C73 . 126.9(3) yes
Mn3 . N93 . O93 . 114.8(3) yes
C73 . N93 . O93 . 117.11(9) yes
N93 . O93 . Mn2 . 115.4(3) yes
C73 . C83 . C93 . 111.19(9) yes
C73 . C83 . H831 . 108.9 no
C93 . C83 . H831 . 109.0 no
C73 . C83 . H832 . 109.2 no
C93 . C83 . H832 . 109.2 no
H831 . C83 . H832 . 109.4 no
C83 . C93 . H931 . 109.4 no
C83 . C93 . H932 . 109.5 no
H931 . C93 . H932 . 109.5 no
C83 . C93 . H933 . 109.4 no
H931 . C93 . H933 . 109.5 no
H932 . C93 . H933 . 109.5 no
Mn1 . O2 . C1 . 138.2(4) yes
O1 . C1 . O2 . 125.59(5) yes
O1 . C1 . C2 . 117.17(5) yes
O2 . C1 . C2 . 117.18(5) yes
C1 . C2 . C3 . 120.03(5) yes
C1 . C2 . C7 . 120.01(5) yes
C3 . C2 . C7 . 119.87(5) yes
C2 . C3 . C4 . 119.70(5) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 120.2 no
C3 . C4 . C5 . 119.83(5) yes
C3 . C4 . C8 . 119.54(5) yes
C5 . C4 . C8 . 120.51(5) yes
C4 . C5 . C6 . 120.72(5) yes
C4 . C5 . H51 . 119.6 no
C6 . C5 . H51 . 119.7 no
C5 . C6 . C7 . 119.87(5) yes
C5 . C6 . C9 . 120.52(5) yes
C7 . C6 . C9 . 119.56(5) yes
C2 . C7 . C6 . 119.71(5) yes
C2 . C7 . H71 . 120.1 no
C6 . C7 . H71 . 120.2 no
C4 . C8 . H81 . 109.4 no
C4 . C8 . H82 . 109.5 no
H81 . C8 . H82 . 109.4 no
C4 . C8 . H83 . 109.5 no
H81 . C8 . H83 . 109.4 no
H82 . C8 . H83 . 109.5 no
C6 . C9 . H91 . 109.6 no
C6 . C9 . H92 . 109.5 no
H91 . C9 . H92 . 109.6 no
C6 . C9 . H93 . 109.4 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.3 no
Mn3 . O14 . C14 . 139.3(8) yes
Mn3 . O14 . H14 . 111.9 no
C14 . O14 . H14 . 98.3 no
O14 . C14 . C24 . 108.92(9) yes
O14 . C14 . H141 . 109.6 no
C24 . C14 . H141 . 109.3 no
O14 . C14 . H142 . 109.5 no
C24 . C14 . H142 . 109.6 no
H141 . C14 . H142 . 109.9 no
C14 . C24 . H241 . 109.4 no
C14 . C24 . H242 . 110.0 no
H241 . C24 . H242 . 109.5 no
C14 . C24 . H243 . 109.5 no
H241 . C24 . H243 . 108.9 no
H242 . C24 . H243 . 109.4 no
O14 . C140 . C240 . 108.91(9) yes
O14 . C140 . H143 . 109.9 no
C240 . C140 . H143 . 109.3 no
O14 . C140 . H144 . 109.3 no
C240 . C140 . H144 . 109.5 no
H143 . C140 . H144 . 109.9 no
C140 . C240 . H2401 . 109.9 no
C140 . C240 . H2402 . 109.9 no
H2401 . C240 . H2402 . 111.0 no
C140 . C240 . H2403 . 108.8 no
H2401 . C240 . H2403 . 108.5 no
H2402 . C240 . H2403 . 108.6 no
Mn2 . O15 . C15 . 127.5(7) yes
Mn2 . O15 . H15 . 119.7 no
C15 . O15 . H15 . 103.9 no
O15 . C15 . C25 . 108.91(9) yes
O15 . C15 . H151 . 109.6 no
C25 . C15 . H151 . 109.4 no
O15 . C15 . H152 . 110.0 no
C25 . C15 . H152 . 109.5 no
H151 . C15 . H152 . 109.4 no
C15 . C25 . H251 . 109.5 no
C15 . C25 . H252 . 109.5 no
H251 . C25 . H252 . 109.5 no
C15 . C25 . H253 . 109.4 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
Mn3 . O124 . C120 . 126.9(9) yes
Mn3 . O124 . H124 . 99.1 no
C120 . O124 . H124 . 107.0 no
O124 . C120 . C121 . 108.94(9) yes
O124 . C120 . H1201 . 109.7 no
C121 . C120 . H1201 . 109.8 no
O124 . C120 . H1202 . 109.3 no
C121 . C120 . H1202 . 109.3 no
H1201 . C120 . H1202 . 109.7 no
C120 . C121 . H1211 . 109.3 no
C120 . C121 . H1212 . 109.5 no
H1211 . C121 . H1212 . 109.0 no
C120 . C121 . H1213 . 110.0 no
H1211 . C121 . H1213 . 109.4 no
H1212 . C121 . H1213 . 109.7 no
C81 . H811 . H813 . 67.9 no
C81 . H812 . H814 . 67.7 no
H811 . H813 . C81 . 68.0 no
H812 . H814 . C81 . 67.6 no
C911 . H912 . C910 . 72.3 no
C910 . H916 . C911 . 69.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 . O92 2_555 2.359(5) yes
Mn1 . Mn2 . 3.271(5) yes
Mn1 . Mn3 . 3.239(6) yes
Mn1 . O123 . 1.955(16) yes
Mn1 . O11 . 1.945(10) yes
Mn1 . N91 . 1.976(4) yes
Mn1 . O92 . 1.970(4) yes
Mn1 . O2 . 2.093(5) yes
Mn2 . O11 2_555 2.423(7) yes
Mn2 . Mn3 . 3.2203(16) yes
Mn2 . O123 . 1.842(9) yes
Mn2 . O12 . 1.847(5) yes
Mn2 . N92 . 2.011(7) yes
Mn2 . O93 . 1.899(10) yes
Mn2 . O15 . 2.151(6) yes
Mn3 . O123 . 1.829(11) yes
Mn3 . O91 . 1.899(8) yes
Mn3 . O13 . 1.824(7) yes
Mn3 . N93 . 2.009(8) yes
Mn3 . O14 . 2.275(6) yes
Mn3 . O124 . 2.320(7) yes
O11 . C11 . 1.380(6) yes
C11 . C21 . 1.391(6) yes
C11 . C61 . 1.384(5) yes
C21 . C31 . 1.351(6) yes
C21 . H211 . 0.950 no
C31 . C41 . 1.360(6) yes
C31 . H311 . 0.949 no
C41 . C51 . 1.363(7) yes
C41 . H411 . 0.951 no
C51 . C61 . 1.397(6) yes
C51 . H511 . 0.949 no
C61 . C71 . 1.468(7) yes
C71 . N91 . 1.304(6) yes
C71 . C81 . 1.492(6) yes
N91 . O91 . 1.392(7) yes
C81 . C910 . 1.502(6) yes
C81 . C911 . 1.497(8) yes
C81 . H811 . 0.949 no
C81 . H812 . 0.950 no
C81 . H813 . 0.949 no
C81 . H814 . 0.951 no
C910 . C911 . 1.13(7) yes
C910 . H911 . 0.946 no
C910 . H912 . 0.954 no
C910 . H913 . 0.951 no
C910 . H916 . 1.023 no
C911 . H912 . 0.965 no
C911 . H914 . 0.949 no
C911 . H915 . 0.949 no
C911 . H916 . 0.952 no
O12 . C12 . 1.373(5) yes
C12 . C22 . 1.396(5) yes
C12 . C62 . 1.388(6) yes
C22 . C32 . 1.353(5) yes
C22 . H221 . 0.950 no
C32 . C42 . 1.372(6) yes
C32 . H321 . 0.949 no
C42 . C52 . 1.360(5) yes
C42 . H421 . 0.952 no
C52 . C62 . 1.411(5) yes
C52 . H521 . 0.950 no
C62 . C72 . 1.463(6) yes
C72 . N92 . 1.301(5) yes
C72 . C82 . 1.502(7) yes
N92 . O92 . 1.384(6) yes
C82 . C92 . 1.516(7) yes
C82 . H821 . 0.949 no
C82 . H822 . 0.950 no
C92 . H921 . 0.947 no
C92 . H922 . 0.951 no
C92 . H923 . 0.952 no
O13 . C13 . 1.367(8) yes
C13 . C23 . 1.397(5) yes
C13 . C63 . 1.403(5) yes
C23 . C33 . 1.344(6) yes
C23 . H231 . 0.951 no
C33 . C43 . 1.381(6) yes
C33 . H331 . 0.950 no
C43 . C53 . 1.367(5) yes
C43 . H431 . 0.951 no
C53 . C63 . 1.393(6) yes
C53 . H531 . 0.949 no
C63 . C73 . 1.457(5) yes
C73 . N93 . 1.307(7) yes
C73 . C83 . 1.494(7) yes
N93 . O93 . 1.385(5) yes
C83 . C93 . 1.506(8) yes
C83 . H831 . 0.952 no
C83 . H832 . 0.949 no
C93 . H931 . 0.950 no
C93 . H932 . 0.950 no
C93 . H933 . 0.950 no
O1 . C1 . 1.291(6) yes
O2 . C1 . 1.289(4) yes
C1 . C2 . 1.505(5) yes
C2 . C3 . 1.408(5) yes
C2 . C7 . 1.405(4) yes
C3 . C4 . 1.396(4) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.393(4) yes
C4 . C8 . 1.481(6) yes
C5 . C6 . 1.395(5) yes
C5 . H51 . 0.949 no
C6 . C7 . 1.399(4) yes
C6 . C9 . 1.481(5) yes
C7 . H71 . 0.951 no
C8 . H81 . 0.951 no
C8 . H82 . 0.949 no
C8 . H83 . 0.950 no
C9 . H91 . 0.948 no
C9 . H92 . 0.950 no
C9 . H93 . 0.952 no
O14 . C14 . 1.490(8) yes
O14 . H14 . 0.848 no
C14 . C24 . 1.513(8) yes
C14 . H141 . 0.948 no
C14 . H142 . 0.947 no
C24 . H241 . 0.953 no
C24 . H242 . 0.947 no
C24 . H243 . 0.954 no
C140 . C240 . 1.512(8) yes
C140 . H143 . 0.939 no
C140 . H144 . 0.955 no
C240 . H2401 . 0.942 no
C240 . H2402 . 0.941 no
C240 . H2403 . 0.969 no
O15 . C15 . 1.467(8) yes
O15 . H15 . 0.844 no
C15 . C25 . 1.518(7) yes
C15 . H151 . 0.951 no
C15 . H152 . 0.950 no
C25 . H251 . 0.950 no
C25 . H252 . 0.950 no
C25 . H253 . 0.950 no
O124 . C120 . 1.473(8) yes
O124 . H124 . 0.844 no
C120 . C121 . 1.509(7) yes
C120 . H1201 . 0.946 no
C120 . H1202 . 0.951 no
C121 . H1211 . 0.955 no
C121 . H1212 . 0.951 no
C121 . H1213 . 0.946 no
H811 . H813 . 0.712 no
H812 . H814 . 0.722 no
