#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001539.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_7001539
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 L. Jones'
_chemical_formula_moiety
'[Mn6O2 (EthSal)6 (EtOH)4 (NaphtCOO)2 (H2O)2]'
_chemical_formula_sum            'C84 H96 Mn6 N6 O24'
_chemical_formula_weight         1903.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 112.834(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.7129(17)
_cell_length_b                   19.6097(12)
_cell_length_c                   14.3635(14)
_cell_measurement_reflns_used    4603
_cell_measurement_temperature    300
_cell_measurement_theta_max      17
_cell_measurement_theta_min      2
_cell_volume                     4078.9(7)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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         500000
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.476
_diffrn_measured_fraction_theta_max 0.431
_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     0.47670
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20346
_diffrn_reflns_theta_full        13.009
_diffrn_reflns_theta_max         17.346
_diffrn_reflns_theta_min         1.393
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.3444
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         3134
_refine_ls_number_restraints     789
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.007295
_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         0.0582
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0582
_reflns_limit_h_max              7
_reflns_limit_h_min              -18
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                2548
_reflns_number_total             3602
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            b902485a.txt
_cod_data_source_block           mneb02
_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/c 1 '
_cod_database_code               7001539
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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 0.07637(10) 0.53871(2) 0.46533(10) 0.0260 1.0000 Uani . . . . . . .
Mn2 Mn 0.17257(9) 0.47275(2) 0.69307(9) 0.0290 1.0000 Uani . . . . . . .
Mn3 Mn 0.17055(9) 0.63631(2) 0.65943(9) 0.0286 1.0000 Uani . . . . . . .
O1 O 0.1447(4) 0.54819(9) 0.6033(4) 0.0286 1.0000 Uani . U . . . . .
O11 O -0.0142(4) 0.53229(10) 0.3283(4) 0.0284 1.0000 Uani D U . . . . .
C11 C 0.0037(4) 0.56976(13) 0.2591(4) 0.0303 1.0000 Uani D U . . . . .
C21 C -0.0098(5) 0.53942(13) 0.1665(5) 0.0378 1.0000 Uani D U . . . . .
C31 C 0.0047(5) 0.57556(19) 0.0922(4) 0.0493 1.0000 Uani D U . . . . .
C41 C 0.0282(6) 0.6436(2) 0.1062(5) 0.0531 1.0000 Uani D U . . . . .
C51 C 0.0373(7) 0.67478(19) 0.1932(7) 0.0471 1.0000 Uani D U . . . . .
C61 C 0.0278(6) 0.63945(16) 0.2738(6) 0.0345 1.0000 Uani D U . . . . .
C71 C 0.0462(6) 0.67525(16) 0.3684(6) 0.0396 1.0000 Uani D U . . . . .
N81 N 0.0700(5) 0.64106(13) 0.4505(5) 0.0295 1.0000 Uani D U . . . . .
O91 O 0.0873(4) 0.67744(10) 0.5390(4) 0.0353 1.0000 Uani D U . . . . .
C101 C 0.0187(6) 0.7507(3) 0.3680(7) 0.0361(12) 0.6500 Uiso D U . . 1 . .
C111 C 0.1048(7) 0.7946(3) 0.4123(8) 0.0384(13) 0.6500 Uiso D U . . 1 . .
C121 C 0.0578(12) 0.7504(4) 0.3656(15) 0.047(3) 0.3500 Uiso D U . . 2 . .
C131 C -0.0341(14) 0.7805(5) 0.3522(16) 0.049(2) 0.3500 Uiso D U . . 2 . .
O12 O 0.1923(3) 0.39427(10) 0.7709(3) 0.0319 1.0000 Uani D U . . . . .
C12 C 0.2309(4) 0.33780(15) 0.7516(3) 0.0315 1.0000 Uani D U . . . . .
C22 C 0.2854(5) 0.29821(17) 0.8328(4) 0.0479 1.0000 Uani D U . . . . .
C32 C 0.3328(5) 0.24341(18) 0.8189(5) 0.0576 1.0000 Uani D U . . . . .
C42 C 0.3237(6) 0.2249(2) 0.7233(6) 0.0632 1.0000 Uani D U . . . . .
C52 C 0.2696(7) 0.26089(19) 0.6427(8) 0.0500 1.0000 Uani D U . . . . .
C62 C 0.2171(7) 0.31868(16) 0.6505(7) 0.0334 1.0000 Uani D U . . . . .
C72 C 0.1578(6) 0.35192(17) 0.5638(6) 0.0314 1.0000 Uani D U . . . . .
N82 N 0.1256(5) 0.41386(14) 0.5688(5) 0.0291 1.0000 Uani D U . . . . .
O92 O 0.0587(4) 0.44235(12) 0.4866(4) 0.0313 1.0000 Uani D U . . . . .
C102 C 0.1240(7) 0.31793(17) 0.4613(7) 0.0439 1.0000 Uani D U . . . . .
C112 C 0.1770(7) 0.3459(2) 0.4011(7) 0.0602 1.0000 Uani D U . . . . .
O13 O 0.1957(4) 0.72049(10) 0.7242(4) 0.0361 1.0000 Uani D U . . . . .
C13 C 0.2772(4) 0.73882(16) 0.7895(4) 0.0330 1.0000 Uani D U . . . . .
C23 C 0.3023(4) 0.80826(15) 0.7923(4) 0.0421 1.0000 Uani D U . . . . .
C33 C 0.3876(5) 0.82972(16) 0.8535(5) 0.0469 1.0000 Uani D U . . . . .
C43 C 0.4508(4) 0.7846(2) 0.9135(5) 0.0508 1.0000 Uani D U . . . . .
C53 C 0.4280(8) 0.7171(2) 0.9180(8) 0.0445 1.0000 Uani D U . . . . .
C63 C 0.3420(7) 0.69343(19) 0.8586(8) 0.0348 1.0000 Uani D U . . . . .
C73 C 0.3142(7) 0.6209(2) 0.8677(7) 0.0341 1.0000 Uani D U . . . . .
N83 N 0.2415(6) 0.59466(15) 0.7891(6) 0.0325 1.0000 Uani D U . . . . .
O93 O 0.2143(4) 0.53136(10) 0.8100(4) 0.0320 1.0000 Uani D U . . . . .
C103 C 0.3569(7) 0.58516(19) 0.9648(7) 0.0511 1.0000 Uani D U . . . . .
C113 C 0.3112(8) 0.6016(2) 1.0358(8) 0.0618 1.0000 Uani D U . . . . .
O14 O 0.3225(6) 0.53114(16) 0.5278(5) 0.0421 1.0000 Uani . U . . . . .
O24 O 0.1819(5) 0.52351(13) 0.4117(5) 0.0421 1.0000 Uani . U . . . . .
C14 C 0.2666(9) 0.5171(2) 0.4416(9) 0.0322 1.0000 Uani . U . . . . .
C24 C 0.3040(7) 0.48995(19) 0.3675(7) 0.0311 1.0000 Uani . U . . . . .
C34 C 0.3982(7) 0.47146(19) 0.4018(7) 0.0392 1.0000 Uani . U . . . . .
C44 C 0.4367(8) 0.4508(2) 0.3358(8) 0.0408 1.0000 Uani . U . . . . .
C54 C 0.3821(8) 0.44493(18) 0.2338(8) 0.0334 1.0000 Uani . U . . . . .
C64 C 0.4197(7) 0.4225(2) 0.1622(7) 0.0399 1.0000 Uani . U . . . . .
C74 C 0.3619(8) 0.4135(2) 0.0635(8) 0.0483 1.0000 Uani . U . . . . .
C84 C 0.2697(8) 0.4270(2) 0.0303(8) 0.0546 1.0000 Uani . U . . . . .
C94 C 0.2363(9) 0.4490(2) 0.1012(9) 0.0537 1.0000 Uani . U . . . . .
C104 C 0.2860(8) 0.4594(2) 0.1982(8) 0.0387 1.0000 Uani . U . . . . .
C114 C 0.2509(7) 0.4840(2) 0.2701(7) 0.0379 1.0000 Uani . U . . . . .
O15 O 0.3138(5) 0.46810(16) 0.6942(5) 0.0426 1.0000 Uani . U . . . . .
C25 C 0.4022(9) 0.4480(3) 0.7731(11) 0.0663 1.0000 Uani . U . . . . .
C35 C 0.4476(9) 0.4021(2) 0.7325(10) 0.1041 1.0000 Uani . U . . . . .
O16 O 0.2907(4) 0.64241(10) 0.6182(4) 0.0421 1.0000 Uani . U . . . . .
C26 C 0.3220(7) 0.70211(19) 0.5830(8) 0.0473 1.0000 Uani . U . . . . .
C36 C 0.4205(8) 0.7148(2) 0.6457(8) 0.0555 1.0000 Uani . U . . . . .
O17 O 0.0479(4) 0.61526(12) 0.7147(5) 0.0549 1.0000 Uani . U . . . . .
H16 H 0.3010 0.6071 0.5896 0.0713 1.0000 Uiso . . . . . . .
H15 H 0.3164 0.4877 0.6423 0.0630 1.0000 Uiso . . . . . . .
H172 H 0.0351 0.6446 0.7507 0.0840 1.0000 Uiso . . . . . . .
H173 H 0.0174 0.5784 0.6984 0.0840 1.0000 Uiso . . . . . . .
H211 H -0.0292 0.4930 0.1550 0.0457 1.0000 Uiso . . . . . . .
H311 H -0.0010 0.5534 0.0312 0.0598 1.0000 Uiso . . . . . . .
H411 H 0.0373 0.6686 0.0540 0.0641 1.0000 Uiso . . . . . . .
H511 H 0.0500 0.7220 0.1997 0.0539 1.0000 Uiso . . . . . . .
H1011 H -0.0175 0.7559 0.4073 0.0437 0.6500 Uiso . . . . 1 . .
H1012 H -0.0162 0.7644 0.3005 0.0437 0.6500 Uiso . . . . 1 . .
H1111 H 0.0872 0.8410 0.4114 0.0468 0.6500 Uiso . . . . 1 . .
H1112 H 0.1396 0.7808 0.4796 0.0468 0.6500 Uiso . . . . 1 . .
H1113 H 0.1409 0.7893 0.3728 0.0468 0.6500 Uiso . . . . 1 . .
H1211 H 0.1037 0.7661 0.4274 0.0566 0.3500 Uiso . . . . 2 . .
H1212 H 0.0746 0.7625 0.3112 0.0566 0.3500 Uiso . . . . 2 . .
H1311 H -0.0319 0.8282 0.3483 0.0592 0.3500 Uiso . . . . 2 . .
H1312 H -0.0508 0.7668 0.4058 0.0592 0.3500 Uiso . . . . 2 . .
H1313 H -0.0799 0.7633 0.2896 0.0592 0.3500 Uiso . . . . 2 . .
H221 H 0.2897 0.3094 0.8988 0.0538 1.0000 Uiso . . . . . . .
H321 H 0.3717 0.2179 0.8754 0.0630 1.0000 Uiso . . . . . . .
H421 H 0.3561 0.1862 0.7143 0.0685 1.0000 Uiso . . . . . . .
H521 H 0.2653 0.2477 0.5771 0.0561 1.0000 Uiso . . . . . . .
H1021 H 0.0602 0.3267 0.4271 0.0505 1.0000 Uiso . . . . . . .
H1022 H 0.1342 0.2701 0.4701 0.0505 1.0000 Uiso . . . . . . .
H1121 H 0.1549 0.3245 0.3359 0.0747 1.0000 Uiso . . . . . . .
H1122 H 0.1666 0.3938 0.3917 0.0747 1.0000 Uiso . . . . . . .
H1123 H 0.2407 0.3373 0.4347 0.0747 1.0000 Uiso . . . . . . .
H231 H 0.2583 0.8400 0.7500 0.0511 1.0000 Uiso . . . . . . .
H331 H 0.4030 0.8765 0.8542 0.0574 1.0000 Uiso . . . . . . .
H431 H 0.5113 0.7999 0.9533 0.0598 1.0000 Uiso . . . . . . .
H531 H 0.4722 0.6866 0.9616 0.0519 1.0000 Uiso . . . . . . .
H1031 H 0.4199 0.5977 0.9943 0.0532 1.0000 Uiso . . . . . . .
H1032 H 0.3518 0.5375 0.9513 0.0532 1.0000 Uiso . . . . . . .
H1131 H 0.3413 0.5771 1.0972 0.0668 1.0000 Uiso . . . . . . .
H1132 H 0.3163 0.6492 1.0498 0.0668 1.0000 Uiso . . . . . . .
H1133 H 0.2482 0.5890 1.0069 0.0668 1.0000 Uiso . . . . . . .
H261 H 0.2866 0.7403 0.5878 0.0648 1.0000 Uiso . . . . . . .
H262 H 0.3146 0.6957 0.5150 0.0648 1.0000 Uiso . . . . . . .
H361 H 0.4411 0.7545 0.6225 0.0743 1.0000 Uiso . . . . . . .
H362 H 0.4288 0.7214 0.7145 0.0743 1.0000 Uiso . . . . . . .
H363 H 0.4568 0.6768 0.6417 0.0743 1.0000 Uiso . . . . . . .
H351 H 0.5056 0.3892 0.7845 0.1202 1.0000 Uiso . . . . . . .
H352 H 0.4594 0.4234 0.6793 0.1202 1.0000 Uiso . . . . . . .
H353 H 0.4113 0.3626 0.7082 0.1202 1.0000 Uiso . . . . . . .
H251 H 0.4392 0.4873 0.7978 0.0750 1.0000 Uiso . . . . . . .
H252 H 0.3911 0.4265 0.8266 0.0750 1.0000 Uiso . . . . . . .
H341 H 0.4349 0.4735 0.4714 0.0453 1.0000 Uiso . . . . . . .
H441 H 0.5010 0.4405 0.3602 0.0480 1.0000 Uiso . . . . . . .
H1141 H 0.1874 0.4965 0.2476 0.0456 1.0000 Uiso . . . . . . .
H941 H 0.1705 0.4579 0.0760 0.0623 1.0000 Uiso . . . . . . .
H841 H 0.2302 0.4210 -0.0395 0.0634 1.0000 Uiso . . . . . . .
H741 H 0.3873 0.3971 0.0174 0.0608 1.0000 Uiso . . . . . . .
H641 H 0.4838 0.4141 0.1832 0.0508 1.0000 Uiso . . . . . . .
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 0.0000 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 0.0010 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 0.0030 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 0.2220 0.3450 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_566 Mn1 . Mn1 2_566 36.04(6) yes
O92 2_566 Mn1 . O1 . 83.79(19) yes
Mn1 2_566 Mn1 . O1 . 84.90(9) yes
O92 2_566 Mn1 . O11 . 85.55(19) yes
Mn1 2_566 Mn1 . O11 . 86.74(11) yes
O1 . Mn1 . O11 . 169.32(15) yes
O92 2_566 Mn1 . N81 . 82.47(12) yes
Mn1 2_566 Mn1 . N81 . 118.51(11) yes
O1 . Mn1 . N81 . 89.8(2) yes
O11 . Mn1 . N81 . 88.3(2) yes
O92 2_566 Mn1 . O92 . 84.99(12) yes
Mn1 2_566 Mn1 . O92 . 48.95(10) yes
O1 . Mn1 . O92 . 89.3(2) yes
O11 . Mn1 . O92 . 90.2(2) yes
N81 . Mn1 . O92 . 167.45(16) yes
O92 2_566 Mn1 . O24 . 175.0(3) yes
Mn1 2_566 Mn1 . O24 . 144.45(8) yes
O1 . Mn1 . O24 . 101.1(2) yes
O11 . Mn1 . O24 . 89.5(2) yes
N81 . Mn1 . O24 . 96.67(12) yes
O92 . Mn1 . O24 . 95.78(12) yes
O11 2_566 Mn2 . O1 . 89.45(16) yes
O11 2_566 Mn2 . O12 . 88.03(15) yes
O1 . Mn2 . O12 . 174.7(2) yes
O11 2_566 Mn2 . N82 . 81.78(19) yes
O1 . Mn2 . N82 . 86.33(19) yes
O12 . Mn2 . N82 . 88.64(18) yes
O11 2_566 Mn2 . O93 . 96.99(15) yes
O1 . Mn2 . O93 . 92.20(15) yes
O12 . Mn2 . O93 . 92.79(16) yes
N82 . Mn2 . O93 . 178.1(2) yes
O11 2_566 Mn2 . O15 . 172.01(19) yes
O1 . Mn2 . O15 . 90.20(17) yes
O12 . Mn2 . O15 . 91.64(17) yes
N82 . Mn2 . O15 . 90.2(2) yes
O93 . Mn2 . O15 . 91.0(2) yes
O1 . Mn3 . O91 . 92.38(19) yes
O1 . Mn3 . O13 . 175.46(15) yes
O91 . Mn3 . O13 . 90.9(2) yes
O1 . Mn3 . N83 . 88.5(2) yes
O91 . Mn3 . N83 . 171.95(17) yes
O13 . Mn3 . N83 . 87.8(2) yes
O1 . Mn3 . O16 . 89.99(11) yes
O91 . Mn3 . O16 . 95.25(16) yes
O13 . Mn3 . O16 . 92.79(14) yes
N83 . Mn3 . O16 . 92.8(2) yes
O1 . Mn3 . O17 . 85.17(11) yes
O91 . Mn3 . O17 . 90.98(19) yes
O13 . Mn3 . O17 . 91.68(13) yes
N83 . Mn3 . O17 . 81.1(2) yes
O16 . Mn3 . O17 . 172.27(14) yes
Mn2 . O1 . Mn3 . 118.0(3) yes
Mn2 . O1 . Mn1 . 122.09(16) yes
Mn3 . O1 . Mn1 . 119.17(19) yes
Mn2 2_566 O11 . Mn1 . 116.89(10) yes
Mn2 2_566 O11 . C11 . 115.6(3) yes
Mn1 . O11 . C11 . 115.6(3) yes
O11 . C11 . C21 . 118.13(9) yes
O11 . C11 . C61 . 122.4(3) yes
C21 . C11 . C61 . 119.2(3) yes
C11 . C21 . C31 . 120.76(9) yes
C11 . C21 . H211 . 119.5 no
C31 . C21 . H211 . 119.8 no
C21 . C31 . C41 . 120.16(9) yes
C21 . C31 . H311 . 119.8 no
C41 . C31 . H311 . 120.1 no
C31 . C41 . C51 . 120.0(2) yes
C31 . C41 . H411 . 119.9 no
C51 . C41 . H411 . 120.2 no
C41 . C51 . C61 . 122.3(4) yes
C41 . C51 . H511 . 118.5 no
C61 . C51 . H511 . 119.2 no
C11 . C61 . C51 . 117.5(5) yes
C11 . C61 . C71 . 123.5(4) yes
C51 . C61 . C71 . 119.0(4) yes
C61 . C71 . N81 . 119.3(3) yes
C61 . C71 . C101 . 120.4(6) yes
N81 . C71 . C101 . 119.2(5) yes
Mn1 . N81 . C71 . 127.1(4) yes
Mn1 . N81 . O91 . 115.5(3) yes
C71 . N81 . O91 . 117.2(3) yes
N81 . O91 . Mn3 . 115.9(3) yes
C71 . C101 . C111 . 109.8(5) yes
C71 . C101 . H1011 . 109.4 no
C111 . C101 . H1011 . 109.4 no
C71 . C101 . H1012 . 109.0 no
C111 . C101 . H1012 . 109.6 no
H1011 . C101 . H1012 . 109.6 no
C101 . C111 . H1111 . 109.2 no
C101 . C111 . H1112 . 109.5 no
H1111 . C111 . H1112 . 109.8 no
C101 . C111 . H1113 . 109.2 no
H1111 . C111 . H1113 . 109.4 no
H1112 . C111 . H1113 . 109.7 no
C71 . C121 . C131 . 105.8(7) yes
C71 . C121 . H1211 . 110.6 no
C131 . C121 . H1211 . 109.6 no
C71 . C121 . H1212 . 110.3 no
C131 . C121 . H1212 . 110.9 no
H1211 . C121 . H1212 . 109.5 no
C121 . C131 . H1311 . 110.2 no
C121 . C131 . H1312 . 109.9 no
H1311 . C131 . H1312 . 111.1 no
C121 . C131 . H1313 . 108.2 no
H1311 . C131 . H1313 . 108.9 no
H1312 . C131 . H1313 . 108.4 no
Mn2 . O12 . C12 . 122.90(15) yes
O12 . C12 . C22 . 118.01(9) yes
O12 . C12 . C62 . 121.5(4) yes
C22 . C12 . C62 . 120.5(4) yes
C12 . C22 . C32 . 120.83(9) yes
C12 . C22 . H221 . 119.4 no
C32 . C22 . H221 . 119.8 no
C22 . C32 . C42 . 120.22(9) yes
C22 . C32 . H321 . 119.8 no
C42 . C32 . H321 . 119.9 no
C32 . C42 . C52 . 120.6(3) yes
C32 . C42 . H421 . 119.7 no
C52 . C42 . H421 . 119.7 no
C42 . C52 . C62 . 122.7(7) yes
C42 . C52 . H521 . 119.3 no
C62 . C52 . H521 . 118.0 no
C12 . C62 . C52 . 114.9(8) yes
C12 . C62 . C72 . 124.7(4) yes
C52 . C62 . C72 . 120.4(6) yes
C62 . C72 . N82 . 121.0(7) yes
C62 . C72 . C102 . 121.6(4) yes
N82 . C72 . C102 . 117.3(7) yes
Mn2 . N82 . C72 . 123.9(7) yes
Mn2 . N82 . O92 . 115.4(2) yes
C72 . N82 . O92 . 120.7(7) yes
N82 . O92 . Mn1 . 115.1(5) yes
N82 . O92 . Mn1 2_566 106.0(2) yes
Mn1 . O92 . Mn1 2_566 95.01(12) yes
C72 . C102 . C112 . 109.4(6) yes
C72 . C102 . H1021 . 109.0 no
C112 . C102 . H1021 . 110.2 no
C72 . C102 . H1022 . 109.1 no
C112 . C102 . H1022 . 109.3 no
H1021 . C102 . H1022 . 109.8 no
C102 . C112 . H1121 . 109.1 no
C102 . C112 . H1122 . 109.6 no
H1121 . C112 . H1122 . 108.3 no
C102 . C112 . H1123 . 110.6 no
H1121 . C112 . H1123 . 109.3 no
H1122 . C112 . H1123 . 109.8 no
Mn3 . O13 . C13 . 124.1(3) yes
O13 . C13 . C23 . 117.96(9) yes
O13 . C13 . C63 . 124.3(4) yes
C23 . C13 . C63 . 117.8(4) yes
C13 . C23 . C33 . 120.86(9) yes
C13 . C23 . H231 . 119.1 no
C33 . C23 . H231 . 120.1 no
C23 . C33 . C43 . 120.30(9) yes
C23 . C33 . H331 . 119.5 no
C43 . C33 . H331 . 120.2 no
C33 . C43 . C53 . 121.1(6) yes
C33 . C43 . H431 . 119.3 no
C53 . C43 . H431 . 119.6 no
C43 . C53 . C63 . 120.5(10) yes
C43 . C53 . H531 . 120.1 no
C63 . C53 . H531 . 119.4 no
C13 . C63 . C53 . 119.2(5) yes
C13 . C63 . C73 . 119.8(9) yes
C53 . C63 . C73 . 121.0(10) yes
C63 . C73 . N83 . 117.6(9) yes
C63 . C73 . C103 . 119.4(9) yes
N83 . C73 . C103 . 122.4(5) yes
C73 . N83 . Mn3 . 128.6(3) yes
C73 . N83 . O93 . 113.0(7) yes
Mn3 . N83 . O93 . 118.3(6) yes
N83 . O93 . Mn2 . 112.0(3) yes
C73 . C103 . C113 . 112.5(6) yes
C73 . C103 . H1031 . 108.3 no
C113 . C103 . H1031 . 109.6 no
C73 . C103 . H1032 . 107.7 no
C113 . C103 . H1032 . 109.0 no
H1031 . C103 . H1032 . 109.7 no
C103 . C113 . H1131 . 109.1 no
C103 . C113 . H1132 . 109.5 no
H1131 . C113 . H1132 . 109.0 no
C103 . C113 . H1133 . 110.1 no
H1131 . C113 . H1133 . 109.5 no
H1132 . C113 . H1133 . 109.6 no
Mn1 . O24 . C14 . 141.5(7) yes
O14 . C14 . O24 . 125.1(5) yes
O14 . C14 . C24 . 117.8(11) yes
O24 . C14 . C24 . 117.1(11) yes
C14 . C24 . C34 . 119.4(10) yes
C14 . C24 . C114 . 121.3(10) yes
C34 . C24 . C114 . 119.3(5) yes
C24 . C34 . C44 . 121.3(10) yes
C24 . C34 . H341 . 119.0 no
C44 . C34 . H341 . 119.7 no
C34 . C44 . C54 . 119.9(10) yes
C34 . C44 . H441 . 119.9 no
C54 . C44 . H441 . 120.3 no
C44 . C54 . C64 . 121.5(10) yes
C44 . C54 . C104 . 119.9(5) yes
C64 . C54 . C104 . 118.6(11) yes
C54 . C64 . C74 . 119.3(10) yes
C54 . C64 . H641 . 120.5 no
C74 . C64 . H641 . 120.3 no
C64 . C74 . C84 . 121.7(5) yes
C64 . C74 . H741 . 118.4 no
C84 . C74 . H741 . 119.9 no
C74 . C84 . C94 . 117.3(11) yes
C74 . C84 . H841 . 120.8 no
C94 . C84 . H841 . 122.0 no
C84 . C94 . C104 . 125.8(12) yes
C84 . C94 . H941 . 115.8 no
C104 . C94 . H941 . 118.3 no
C54 . C104 . C94 . 117.3(5) yes
C54 . C104 . C114 . 117.5(11) yes
C94 . C104 . C114 . 125.2(12) yes
C104 . C114 . C24 . 122.0(10) yes
C104 . C114 . H1141 . 119.2 no
C24 . C114 . H1141 . 118.8 no
Mn2 . O15 . C25 . 131.5(4) yes
Mn2 . O15 . H15 . 111.2 no
C25 . O15 . H15 . 116.4 no
O15 . C25 . C35 . 109.4(11) yes
O15 . C25 . H251 . 109.3 no
C35 . C25 . H251 . 109.9 no
O15 . C25 . H252 . 109.2 no
C35 . C25 . H252 . 109.5 no
H251 . C25 . H252 . 109.6 no
C25 . C35 . H351 . 109.1 no
C25 . C35 . H352 . 109.9 no
H351 . C35 . H352 . 108.6 no
C25 . C35 . H353 . 110.3 no
H351 . C35 . H353 . 109.0 no
H352 . C35 . H353 . 109.9 no
Mn3 . O16 . C26 . 126.0(3) yes
Mn3 . O16 . H16 . 115.4 no
C26 . O16 . H16 . 109.9 no
O16 . C26 . C36 . 110.0(8) yes
O16 . C26 . H261 . 109.1 no
C36 . C26 . H261 . 109.1 no
O16 . C26 . H262 . 109.5 no
C36 . C26 . H262 . 109.3 no
H261 . C26 . H262 . 109.8 no
C26 . C36 . H361 . 110.0 no
C26 . C36 . H362 . 110.2 no
H361 . C36 . H362 . 108.9 no
C26 . C36 . H363 . 110.0 no
H361 . C36 . H363 . 108.9 no
H362 . C36 . H363 . 108.9 no
Mn3 . O17 . H172 . 119.9 no
Mn3 . O17 . H173 . 119.9 no
H172 . O17 . H173 . 120.2 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_566 2.501(4) yes
Mn1 . Mn1 2_566 3.3034(13) yes
Mn1 . O1 . 1.860(6) yes
Mn1 . O11 . 1.934(6) yes
Mn1 . N81 . 2.017(3) yes
Mn1 . O92 . 1.951(2) yes
Mn1 . O24 . 2.102(3) yes
Mn2 . O11 2_566 2.388(5) yes
Mn2 . O1 . 1.899(3) yes
Mn2 . O12 . 1.856(3) yes
Mn2 . N82 . 2.010(6) yes
Mn2 . O93 . 1.928(4) yes
Mn2 . O15 . 2.215(5) yes
Mn3 . O1 . 1.883(3) yes
Mn3 . O91 . 1.897(6) yes
Mn3 . O13 . 1.861(3) yes
Mn3 . N83 . 1.942(8) yes
Mn3 . O16 . 2.191(3) yes
Mn3 . O17 . 2.388(3) yes
O11 . C11 . 1.351(3) yes
C11 . C21 . 1.395(6) yes
C11 . C61 . 1.412(4) yes
C21 . C31 . 1.372(4) yes
C21 . H211 . 0.953 no
C31 . C41 . 1.379(5) yes
C31 . H311 . 0.951 no
C41 . C51 . 1.349(8) yes
C41 . H411 . 0.951 no
C51 . C61 . 1.406(6) yes
C51 . H511 . 0.944 no
C61 . C71 . 1.455(8) yes
C71 . N81 . 1.280(8) yes
C71 . C101 . 1.542(6) yes
N81 . O91 . 1.389(6) yes
C101 . C111 . 1.518(8) yes
C101 . H1011 . 0.950 no
C101 . H1012 . 0.949 no
C111 . H1111 . 0.950 no
C111 . H1112 . 0.947 no
C111 . H1113 . 0.951 no
C121 . C131 . 1.501(9) yes
C121 . H1211 . 0.952 no
C121 . H1212 . 0.947 no
C131 . H1311 . 0.937 no
C131 . H1312 . 0.944 no
C131 . H1313 . 0.969 no
O12 . C12 . 1.342(3) yes
C12 . C22 . 1.386(6) yes
C12 . C62 . 1.433(8) yes
C22 . C32 . 1.365(4) yes
C22 . H221 . 0.950 no
C32 . C42 . 1.373(6) yes
C32 . H321 . 0.947 no
C42 . C52 . 1.341(13) yes
C42 . H421 . 0.950 no
C52 . C62 . 1.432(7) yes
C52 . H521 . 0.953 no
C62 . C72 . 1.394(13) yes
C72 . N82 . 1.328(5) yes
C72 . C102 . 1.512(10) yes
N82 . O92 . 1.360(11) yes
C102 . C112 . 1.517(5) yes
C102 . H1021 . 0.945 no
C102 . H1022 . 0.951 no
C112 . H1121 . 0.960 no
C112 . H1122 . 0.954 no
C112 . H1123 . 0.942 no
O13 . C13 . 1.311(6) yes
C13 . C23 . 1.414(5) yes
C13 . C63 . 1.424(11) yes
C23 . C33 . 1.353(6) yes
C23 . H231 . 0.954 no
C33 . C43 . 1.360(6) yes
C33 . H331 . 0.948 no
C43 . C53 . 1.378(6) yes
C43 . H431 . 0.949 no
C53 . C63 . 1.370(16) yes
C53 . H531 . 0.946 no
C63 . C73 . 1.509(6) yes
C73 . N83 . 1.357(14) yes
C73 . C103 . 1.469(13) yes
N83 . O93 . 1.384(3) yes
C103 . C113 . 1.492(6) yes
C103 . H1031 . 0.946 no
C103 . H1032 . 0.951 no
C113 . H1131 . 0.953 no
C113 . H1132 . 0.952 no
C113 . H1133 . 0.947 no
O14 . C14 . 1.240(17) yes
O24 . C14 . 1.236(15) yes
C14 . C24 . 1.500(5) yes
C24 . C34 . 1.413(14) yes
C24 . C114 . 1.328(16) yes
C34 . C44 . 1.369(5) yes
C34 . H341 . 0.941 no
C44 . C54 . 1.387(18) yes
C44 . H441 . 0.954 no
C54 . C64 . 1.439(5) yes
C54 . C104 . 1.422(18) yes
C64 . C74 . 1.367(17) yes
C64 . H641 . 0.947 no
C74 . C84 . 1.364(17) yes
C74 . H741 . 0.951 no
C84 . C94 . 1.385(6) yes
C84 . H841 . 0.959 no
C94 . C104 . 1.322(19) yes
C94 . H941 . 0.970 no
C104 . C114 . 1.430(5) yes
C114 . H1141 . 0.954 no
O15 . C25 . 1.465(17) yes
O15 . H15 . 0.853 no
C25 . C35 . 1.406(7) yes
C25 . H251 . 0.948 no
C25 . H252 . 0.950 no
C35 . H351 . 0.961 no
C35 . H352 . 0.950 no
C35 . H353 . 0.945 no
O16 . C26 . 1.435(4) yes
O16 . H16 . 0.852 no
C26 . C36 . 1.479(17) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.946 no
C36 . H361 . 0.954 no
C36 . H362 . 0.953 no
C36 . H363 . 0.953 no
O17 . H172 . 0.849 no
O17 . H173 . 0.849 no
