#------------------------------------------------------------------------------
#$Date: 2021-04-16 11:46:56 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/94/4109425.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_4109425
loop_
_publ_author_name
'Constantinos J. Milios'
'Alina Vinslava'
'Wolfgang Wernsdorfer'
'Alessandro Prescimone'
'Peter A. Wood'
'Simon Parsons'
'Spyros P. Perlepes'
'George Christou'
'Euan K. Brechin'
_publ_contact_author_email       P.A.Wood@sms.ed.ac.uk
_publ_contact_author_name        'Peter A. Wood'
_publ_section_title
;
 Spin Switching via Targeted Structural Distortion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6547
_journal_page_last               6561
_journal_paper_doi               10.1021/ja070411g
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        'C. Milios'
_chemical_formula_moiety         '[Mn3O(sal)3(MeOH)2(CHOO)].MeOH'
_chemical_formula_sum            'C26 H32 Mn3 N3 O13'
_chemical_formula_weight         759.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-12-12
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                107.441(2)
_cell_angle_beta                 96.022(2)
_cell_angle_gamma                95.548(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3612(3)
_cell_length_b                   12.8616(4)
_cell_length_c                   13.8655(5)
_cell_measurement_reflns_used    8467
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1569.36(9)
_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_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Bruker SMART Apex CCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25771
_diffrn_reflns_theta_full        27.845
_diffrn_reflns_theta_max         30.599
_diffrn_reflns_theta_min         1.675
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS version 2004/1'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_recrystallization_method
'Recrystallisation by evaporation of methanol solution'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.72
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.9648
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8856
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.000999
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 55.3 91.4 54.9 22.4 4.74 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1063
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1063
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                6576
_reflns_number_total             8856
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3796(4)
_cod_data_source_file            ja070411gsi20070119_061825.cif
_cod_data_source_block           eb5151
_cod_depositor_comments
;

2021-04-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C52 H64 Mn6 N6 O26'
_cod_original_formula_weight         1518.67
_cod_original_formula_moiety         '[Mn6O2(sal)6(MeOH)4(CHOO)2].2MeOH'
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4109425
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
Mn1 Mn 0.11611(4) 0.04505(3) 0.43328(2) 0.0185 1.0000 Uani .
Mn2 Mn -0.08613(4) 0.17880(3) 0.32298(2) 0.0195 1.0000 Uani .
Mn3 Mn 0.05846(4) 0.27996(3) 0.56165(2) 0.0198 1.0000 Uani .
O1 O 0.00758(16) 0.16169(12) 0.44281(11) 0.0192 1.0000 Uani .
O11 O -0.04376(18) 0.03993(13) 0.23973(12) 0.0241 1.0000 Uani .
N21 N 0.0689(2) -0.00181(15) 0.28097(14) 0.0211 1.0000 Uani .
C31 C 0.1269(3) -0.07421(19) 0.21672(17) 0.0241 1.0000 Uani .
C41 C 0.2388(2) -0.13329(19) 0.24615(17) 0.0237 1.0000 Uani .
C51 C 0.3076(3) -0.1983(2) 0.16844(19) 0.0318 1.0000 Uani .
C61 C 0.4170(3) -0.2560(2) 0.1908(2) 0.0375 1.0000 Uani .
C71 C 0.4592(3) -0.2496(2) 0.2915(2) 0.0348 1.0000 Uani .
C81 C 0.3919(3) -0.1883(2) 0.36915(19) 0.0288 1.0000 Uani .
C91 C 0.2796(2) -0.13049(18) 0.34789(17) 0.0231 1.0000 Uani .
O101 O 0.21323(18) -0.07687(14) 0.42531(12) 0.0244 1.0000 Uani .
O12 O -0.0410(2) 0.37336(13) 0.50340(12) 0.0267 1.0000 Uani .
N22 N -0.1154(2) 0.33027(15) 0.40615(14) 0.0214 1.0000 Uani .
C32 C -0.1959(2) 0.39496(18) 0.37832(18) 0.0240 1.0000 Uani .
C42 C -0.2853(2) 0.36515(19) 0.27939(18) 0.0245 1.0000 Uani .
C52 C -0.3754(3) 0.4417(2) 0.2636(2) 0.0300 1.0000 Uani .
C62 C -0.4640(3) 0.4210(2) 0.1723(2) 0.0354 1.0000 Uani .
C72 C -0.4639(3) 0.3235(3) 0.0956(2) 0.0358 1.0000 Uani .
C82 C -0.3765(3) 0.2465(2) 0.10881(19) 0.0309 1.0000 Uani .
C92 C -0.2842(2) 0.26632(19) 0.20065(17) 0.0241 1.0000 Uani .
O102 O -0.1980(2) 0.19135(14) 0.20806(13) 0.0276 1.0000 Uani .
O13 O 0.11512(17) 0.06689(12) 0.57841(11) 0.0205 1.0000 Uani .
N23 N 0.1159(2) 0.17589(15) 0.63583(14) 0.0198 1.0000 Uani .
C33 C 0.1554(2) 0.19704(18) 0.73248(16) 0.0216 1.0000 Uani .
C43 C 0.1551(2) 0.30274(19) 0.80707(17) 0.0237 1.0000 Uani .
C53 C 0.1990(3) 0.3135(2) 0.91052(19) 0.0316 1.0000 Uani .
C63 C 0.1998(3) 0.4114(2) 0.98669(19) 0.0354 1.0000 Uani .
C73 C 0.1551(3) 0.5008(2) 0.9603(2) 0.0330 1.0000 Uani .
C83 C 0.1092(3) 0.4927(2) 0.86057(19) 0.0288 1.0000 Uani .
C93 C 0.1085(3) 0.39323(19) 0.78162(17) 0.0240 1.0000 Uani .
O103 O 0.0635(2) 0.38902(14) 0.68613(13) 0.0305 1.0000 Uani .
C14 C 0.3364(3) 0.2542(2) 0.4733(2) 0.0289 1.0000 Uani .
O24 O 0.26916(19) 0.32145(14) 0.53107(13) 0.0288 1.0000 Uani .
O34 O 0.31052(18) 0.15182(15) 0.44298(14) 0.0282 1.0000 Uani .
O15 O 0.1191(2) 0.25918(15) 0.29050(15) 0.0336 1.0000 Uani .
C25 C 0.1858(5) 0.2219(3) 0.2024(3) 0.0700 1.0000 Uani .
O16 O -0.28790(18) 0.11503(14) 0.37544(13) 0.0273 1.0000 Uani .
C26 C -0.4129(3) 0.0481(3) 0.3104(2) 0.0398 1.0000 Uani .
O17 O 0.1643(3) 0.4721(2) 0.3361(4) 0.0928 1.0000 Uani .
C27 C 0.2896(7) 0.5309(5) 0.3626(6) 0.1419 1.0000 Uani .
O18 O 0.8559(6) 0.0531(3) 0.0120(2) 0.1033 1.0000 Uani D
C28 C 0.7336(9) -0.0294(6) 0.0074(7) 0.2062 1.0000 Uani D
H311 H 0.0938 -0.0902 0.1493 0.0293 1.0000 Uiso R
H511 H 0.2791 -0.2009 0.1028 0.0364 1.0000 Uiso R
H611 H 0.4616 -0.2981 0.1361 0.0464 1.0000 Uiso R
H711 H 0.5299 -0.2895 0.3071 0.0419 1.0000 Uiso R
H811 H 0.4221 -0.1845 0.4359 0.0359 1.0000 Uiso R
H321 H -0.1952 0.4647 0.4244 0.0300 1.0000 Uiso R
H521 H -0.3733 0.5055 0.3172 0.0372 1.0000 Uiso R
H621 H -0.5220 0.4747 0.1653 0.0436 1.0000 Uiso R
H721 H -0.5284 0.3067 0.0340 0.0428 1.0000 Uiso R
H821 H -0.3779 0.1813 0.0568 0.0366 1.0000 Uiso R
H331 H 0.1847 0.1404 0.7522 0.0253 1.0000 Uiso R
H531 H 0.2290 0.2510 0.9272 0.0371 1.0000 Uiso R
H631 H 0.2259 0.4183 1.0542 0.0401 1.0000 Uiso R
H731 H 0.1584 0.5679 1.0122 0.0356 1.0000 Uiso R
H831 H 0.0809 0.5524 0.8441 0.0331 1.0000 Uiso R
H141 H 0.4189 0.2861 0.4521 0.0363 1.0000 Uiso R
H151 H 0.1246 0.3249 0.3053 0.0520 1.0000 Uiso R
H251 H 0.1226 0.2295 0.1468 0.1066 1.0000 Uiso R
H252 H 0.2743 0.2624 0.2038 0.1066 1.0000 Uiso R
H253 H 0.1945 0.1450 0.1875 0.1069 1.0000 Uiso R
H161 H -0.2682 0.0910 0.4218 0.0434 1.0000 Uiso R
H261 H -0.3986 -0.0284 0.2895 0.0584 1.0000 Uiso R
H262 H -0.4964 0.0558 0.3446 0.0583 1.0000 Uiso R
H263 H -0.4297 0.0736 0.2503 0.0593 1.0000 Uiso R
H17 H 0.1007 0.5083 0.3442 0.1295 1.0000 Uiso R
H273 H 0.3688 0.4943 0.3765 0.1932 1.0000 Uiso R
H271 H 0.2928 0.5958 0.4188 0.1926 1.0000 Uiso R
H272 H 0.3143 0.5564 0.3099 0.1931 1.0000 Uiso R
H18 H 0.8623 0.0980 0.0724 0.1400 1.0000 Uiso R
H281 H 0.7172 -0.0855 -0.0599 0.1887 1.0000 Uiso R
H282 H 0.7555 -0.0641 0.0602 0.1887 1.0000 Uiso R
H283 H 0.6462 0.0063 0.0189 0.1887 1.0000 Uiso R
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 0.0033 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 0.0061 0.0033 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 0.0106 0.0060 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 0.3368 0.7283 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'
Be 0.0005 0.0002 1.5919 43.6427 1.1278 1.8623 0.5391 103.4830 0.7029 0.5420
0.0385 '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_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O13 2_556 Mn1 Mn1 2_556 35.29(4) yes
O13 2_556 Mn1 Mn2 . 82.67(4) yes
Mn1 2_556 Mn1 Mn2 . 100.805(15) yes
O13 2_556 Mn1 Mn3 . 102.05(4) yes
Mn1 2_556 Mn1 Mn3 . 84.569(13) yes
Mn2 . Mn1 Mn3 . 61.387(10) yes
O13 2_556 Mn1 O1 . 85.83(6) yes
Mn1 2_556 Mn1 O1 . 86.72(5) yes
Mn2 . Mn1 O1 . 30.38(5) yes
Mn3 . Mn1 O1 . 32.40(5) yes
O13 2_556 Mn1 N21 . 83.54(6) yes
Mn1 2_556 Mn1 N21 . 118.82(6) yes
Mn2 . Mn1 N21 . 59.24(5) yes
Mn3 . Mn1 N21 . 118.96(5) yes
O1 . Mn1 N21 . 89.62(7) yes
O13 2_556 Mn1 O101 . 90.34(7) yes
Mn1 2_556 Mn1 O101 . 89.65(5) yes
Mn2 . Mn1 O101 . 149.76(5) yes
Mn3 . Mn1 O101 . 148.58(5) yes
O1 . Mn1 O101 . 176.07(7) yes
O13 2_556 Mn1 O13 . 81.72(6) yes
Mn1 2_556 Mn1 O13 . 46.43(5) yes
Mn2 . Mn1 O13 . 118.77(5) yes
Mn3 . Mn1 O13 . 64.91(5) yes
O1 . Mn1 O13 . 89.62(6) yes
O13 2_556 Mn1 O34 . 176.17(6) yes
Mn1 2_556 Mn1 O34 . 145.00(5) yes
Mn2 . Mn1 O34 . 93.82(5) yes
Mn3 . Mn1 O34 . 74.82(5) yes
O1 . Mn1 O34 . 90.37(7) yes
N21 . Mn1 O101 . 90.82(7) yes
N21 . Mn1 O13 . 165.25(7) yes
O101 . Mn1 O13 . 88.96(7) yes
N21 . Mn1 O34 . 96.00(7) yes
O101 . Mn1 O34 . 93.47(7) yes
O13 . Mn1 O34 . 98.73(7) yes
Mn1 . Mn2 O1 . 30.26(5) yes
Mn1 . Mn2 O11 . 62.78(5) yes
O1 . Mn2 O11 . 92.65(7) yes
Mn1 . Mn2 N22 . 117.44(5) yes
O1 . Mn2 N22 . 88.12(7) yes
O11 . Mn2 N22 . 174.96(8) yes
Mn1 . Mn2 O102 . 151.31(5) yes
O1 . Mn2 O102 . 173.89(8) yes
O11 . Mn2 O102 . 88.55(7) yes
N22 . Mn2 O102 . 91.20(8) yes
Mn1 . Mn2 O15 . 87.04(5) yes
O1 . Mn2 O15 . 92.38(7) yes
O11 . Mn2 O15 . 88.73(7) yes
N22 . Mn2 O15 . 86.26(7) yes
O102 . Mn2 O15 . 93.64(8) yes
Mn1 . Mn2 O16 . 92.40(4) yes
O1 . Mn2 O16 . 83.51(6) yes
O11 . Mn2 O16 . 97.57(7) yes
N22 . Mn2 O16 . 87.46(7) yes
O102 . Mn2 O16 . 90.40(7) yes
O15 . Mn2 O16 . 172.60(7) yes
Mn1 . Mn3 O1 . 32.69(5) yes
Mn1 . Mn3 O12 . 122.98(5) yes
O1 . Mn3 O12 . 91.80(7) yes
Mn1 . Mn3 N23 . 61.55(5) yes
O1 . Mn3 N23 . 89.15(7) yes
O12 . Mn3 N23 . 165.57(8) yes
Mn1 . Mn3 O103 . 151.05(6) yes
O1 . Mn3 O103 . 165.94(8) yes
O12 . Mn3 O103 . 85.80(7) yes
N23 . Mn3 O103 . 89.79(7) yes
Mn1 . Mn3 O24 . 80.92(5) yes
O1 . Mn3 O24 . 95.09(7) yes
O12 . Mn3 O24 . 98.99(8) yes
N23 . Mn3 O24 . 95.26(7) yes
O103 . Mn3 O24 . 98.97(8) yes
Mn2 . O1 Mn1 . 119.36(8) yes
Mn2 . O1 Mn3 . 121.42(8) yes
Mn1 . O1 Mn3 . 114.90(8) yes
Mn2 . O11 N21 . 115.69(12) yes
O11 . N21 Mn1 . 117.85(13) yes
O11 . N21 C31 . 115.69(18) yes
Mn1 . N21 C31 . 126.24(16) yes
N21 . C31 C41 . 123.7(2) yes
N21 . C31 H311 . 118.0 no
C41 . C31 H311 . 118.3 no
C31 . C41 C51 . 117.8(2) yes
C31 . C41 C91 . 123.2(2) yes
C51 . C41 C91 . 119.0(2) yes
C41 . C51 C61 . 121.2(2) yes
C41 . C51 H511 . 118.4 no
C61 . C51 H511 . 120.4 no
C51 . C61 C71 . 119.2(2) yes
C51 . C61 H611 . 118.4 no
C71 . C61 H611 . 122.4 no
C61 . C71 C81 . 121.0(2) yes
C61 . C71 H711 . 119.9 no
C81 . C71 H711 . 119.0 no
C71 . C81 C91 . 120.6(2) yes
C71 . C81 H811 . 119.7 no
C91 . C81 H811 . 119.6 no
C41 . C91 C81 . 119.0(2) yes
C41 . C91 O101 . 122.8(2) yes
C81 . C91 O101 . 118.2(2) yes
C91 . O101 Mn1 . 126.90(14) yes
Mn3 . O12 N22 . 118.95(13) yes
O12 . N22 Mn2 . 118.19(13) yes
O12 . N22 C32 . 114.58(18) yes
Mn2 . N22 C32 . 127.22(16) yes
N22 . C32 C42 . 123.6(2) yes
N22 . C32 H321 . 117.5 no
C42 . C32 H321 . 118.9 no
C32 . C42 C52 . 116.6(2) yes
C32 . C42 C92 . 123.6(2) yes
C52 . C42 C92 . 119.8(2) yes
C42 . C52 C62 . 120.9(2) yes
C42 . C52 H521 . 117.2 no
C62 . C52 H521 . 121.8 no
C52 . C62 C72 . 119.2(2) yes
C52 . C62 H621 . 117.9 no
C72 . C62 H621 . 122.9 no
C62 . C72 C82 . 121.2(2) yes
C62 . C72 H721 . 119.7 no
C82 . C72 H721 . 119.0 no
C72 . C82 C92 . 120.6(2) yes
C72 . C82 H821 . 120.3 no
C92 . C82 H821 . 119.1 no
C42 . C92 C82 . 118.2(2) yes
C42 . C92 O102 . 123.5(2) yes
C82 . C92 O102 . 118.2(2) yes
C92 . O102 Mn2 . 129.65(15) yes
Mn1 2_556 O13 Mn1 . 98.28(6) yes
Mn1 2_556 O13 N23 . 112.09(11) yes
Mn1 . O13 N23 . 113.63(12) yes
O13 . N23 Mn3 . 117.60(12) yes
O13 . N23 C33 . 114.43(17) yes
Mn3 . N23 C33 . 127.97(15) yes
N23 . C33 C43 . 123.9(2) yes
N23 . C33 H331 . 115.8 no
C43 . C33 H331 . 120.3 no
C33 . C43 C53 . 117.7(2) yes
C33 . C43 C93 . 123.1(2) yes
C53 . C43 C93 . 119.2(2) yes
C43 . C53 C63 . 121.2(2) yes
C43 . C53 H531 . 118.6 no
C63 . C53 H531 . 120.1 no
C53 . C63 C73 . 118.9(2) yes
C53 . C63 H631 . 121.6 no
C73 . C63 H631 . 119.5 no
C63 . C73 C83 . 121.4(2) yes
C63 . C73 H731 . 118.7 no
C83 . C73 H731 . 120.0 no
C73 . C83 C93 . 120.5(2) yes
C73 . C83 H831 . 120.5 no
C93 . C83 H831 . 119.0 no
C83 . C93 C43 . 118.8(2) yes
C83 . C93 O103 . 118.5(2) yes
C43 . C93 O103 . 122.8(2) yes
C93 . O103 Mn3 . 131.97(15) yes
O24 . C14 O34 . 128.0(2) yes
O24 . C14 H141 . 115.3 no
O34 . C14 H141 . 116.7 no
Mn3 . O24 C14 . 123.43(16) yes
Mn1 . O34 C14 . 130.52(16) yes
Mn2 . O15 C25 . 126.3(2) yes
Mn2 . O15 H151 . 113.9 no
C25 . O15 H151 . 107.5 no
O15 . C25 H251 . 106.9 no
O15 . C25 H252 . 114.8 no
H251 . C25 H252 . 105.9 no
O15 . C25 H253 . 110.5 no
H251 . C25 H253 . 107.2 no
H252 . C25 H253 . 111.1 no
Mn2 . O16 C26 . 125.71(16) yes
Mn2 . O16 H161 . 111.6 no
C26 . O16 H161 . 108.8 no
O16 . C26 H261 . 110.7 no
O16 . C26 H262 . 110.6 no
H261 . C26 H262 . 108.8 no
O16 . C26 H263 . 107.9 no
H261 . C26 H263 . 110.4 no
H262 . C26 H263 . 108.3 no
C27 . O17 H17 . 112.1 no
O17 . C27 H273 . 116.3 no
O17 . C27 H271 . 113.6 no
H273 . C27 H271 . 108.0 no
O17 . C27 H272 . 109.9 no
H273 . C27 H272 . 103.6 no
H271 . C27 H272 . 104.3 no
C28 . O18 H18 . 103.2 no
O18 . C28 H281 . 109.5 no
O18 . C28 H282 . 109.4 no
H281 . C28 H282 . 109.5 no
O18 . C28 H283 . 109.5 no
H281 . C28 H283 . 109.5 no
H282 . C28 H283 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O13 2_556 2.4431(16) yes
Mn1 Mn1 2_556 3.3367(6) yes
Mn1 Mn2 . 3.2375(4) yes
Mn1 Mn3 . 3.1434(5) yes
Mn1 O1 . 1.8719(15) yes
Mn1 N21 . 2.0021(18) yes
Mn1 O101 . 1.8684(16) yes
Mn1 O13 . 1.9478(15) yes
Mn1 O34 . 2.1380(17) yes
Mn2 O1 . 1.8787(15) yes
Mn2 O11 . 1.9176(16) yes
Mn2 N22 . 2.0058(19) yes
Mn2 O102 . 1.8706(16) yes
Mn2 O15 . 2.2448(18) yes
Mn2 O16 . 2.2619(17) yes
Mn3 O1 . 1.8571(15) yes
Mn3 O12 . 1.8981(16) yes
Mn3 N23 . 1.9967(18) yes
Mn3 O103 . 1.8622(17) yes
Mn3 O24 . 2.1124(18) yes
O11 N21 . 1.377(2) yes
N21 C31 . 1.287(3) yes
C31 C41 . 1.447(3) yes
C31 H311 . 0.907 no
C41 C51 . 1.409(3) yes
C41 C91 . 1.411(3) yes
C51 C61 . 1.383(4) yes
C51 H511 . 0.911 no
C61 C71 . 1.387(4) yes
C61 H611 . 0.952 no
C71 C81 . 1.380(3) yes
C71 H711 . 0.922 no
C81 C91 . 1.401(3) yes
C81 H811 . 0.924 no
C91 O101 . 1.339(3) yes
O12 N22 . 1.375(2) yes
N22 C32 . 1.289(3) yes
C32 C42 . 1.453(3) yes
C32 H321 . 0.931 no
C42 C52 . 1.407(3) yes
C42 C92 . 1.407(3) yes
C52 C62 . 1.377(4) yes
C52 H521 . 0.924 no
C62 C72 . 1.381(4) yes
C62 H621 . 0.940 no
C72 C82 . 1.385(4) yes
C72 H721 . 0.947 no
C82 C92 . 1.401(3) yes
C82 H821 . 0.925 no
C92 O102 . 1.336(3) yes
O13 N23 . 1.388(2) yes
N23 C33 . 1.290(3) yes
C33 C43 . 1.441(3) yes
C33 H331 . 0.908 no
C43 C53 . 1.412(3) yes
C43 C93 . 1.408(3) yes
C53 C63 . 1.379(4) yes
C53 H531 . 0.959 no
C63 C73 . 1.394(4) yes
C63 H631 . 0.917 no
C73 C83 . 1.374(4) yes
C73 H731 . 0.939 no
C83 C93 . 1.411(3) yes
C83 H831 . 0.919 no
C93 O103 . 1.330(3) yes
C14 O24 . 1.258(3) yes
C14 O34 . 1.246(3) yes
C14 H141 . 0.955 no
O15 C25 . 1.407(4) yes
O15 H151 . 0.803 no
C25 H251 . 0.956 no
C25 H252 . 0.930 no
C25 H253 . 0.961 no
O16 C26 . 1.429(3) yes
O16 H161 . 0.804 no
C26 H261 . 0.966 no
C26 H262 . 0.955 no
C26 H263 . 0.986 no
O17 C27 . 1.286(6) yes
O17 H17 . 0.788 no
C27 H273 . 0.948 no
C27 H271 . 0.952 no
C27 H272 . 0.927 no
O18 C28 . 1.466(5) yes
O18 H18 . 0.855 no
C28 H281 . 0.980 no
C28 H282 . 0.980 no
C28 H283 . 0.980 no
