#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:20:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179719 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002162.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_7002162
loop_
_publ_author_name
'Viciano-Chumillas, Marta'
'Tanase, Stefania'
'Mutikainen, Ilpo'
'Turpeinen, Urho'
'Jos de Jongh, L.'
'Reedijk, Jan'
_publ_section_title
;
 Manganese(iii) compounds with phenol--pyrazole based-ligands: impact
 of the co-ligand and the carboxylate ligand on the trinuclear core
 [Mn3(μ3-O)(phpzR)3(O2CR′)n]1−n
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7445
_journal_page_last               7453
_journal_paper_doi               10.1039/b905396d
_journal_year                    2009
_chemical_formula_sum            'C36 H39 Mn3 N6 O8'
_chemical_formula_weight         848.55
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.205(10)
_cell_angle_beta                 91.345(7)
_cell_angle_gamma                93.355(11)
_cell_formula_units_Z            2
_cell_length_a                   8.4040(13)
_cell_length_b                   11.5702(15)
_cell_length_c                   18.427(2)
_cell_measurement_reflns_used    28899
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.92
_cell_volume                     1769.5(4)
_computing_cell_refinement       'DirAx (Duisenberg 1992)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT/EVAL (Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28899
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.8504
_exptl_absorpt_correction_T_min  0.8076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0280
_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)+(0.0294P)²+1.2723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                6261
_reflns_number_total             7338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905396d.txt
_cod_data_source_block           mvc273
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002162
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_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 -0.04930(3) 0.22374(2) 0.245604(14) 0.01491(7) Uani 1 1 d . . .
Mn2 Mn 0.09682(3) 0.46261(2) 0.332145(14) 0.01596(7) Uani 1 1 d . . .
Mn3 Mn 0.15138(3) 0.41009(2) 0.153987(14) 0.01560(7) Uani 1 1 d . . .
N11 N 0.05324(18) 0.21902(13) 0.34032(8) 0.0166(3) Uani 1 1 d . . .
N12 N 0.13464(18) 0.31744(13) 0.37768(8) 0.0176(3) Uani 1 1 d . . .
C13 C 0.1987(2) 0.28851(17) 0.43951(10) 0.0200(4) Uani 1 1 d . . .
C14 C 0.1598(2) 0.17096(17) 0.44174(10) 0.0215(4) Uani 1 1 d . . .
H14A H 0.1915 0.1268 0.4787 0.026 Uiso 1 1 calc R . .
C15 C 0.0651(2) 0.13018(16) 0.37912(10) 0.0180(4) Uani 1 1 d . . .
C16 C -0.0172(2) 0.01600(16) 0.35480(10) 0.0184(4) Uani 1 1 d . . .
C17 C 0.0042(2) -0.07766(17) 0.39336(11) 0.0241(4) Uani 1 1 d . . .
H17A H 0.0778 -0.0678 0.4340 0.029 Uiso 1 1 calc R . .
C18 C -0.0793(3) -0.18452(17) 0.37361(11) 0.0269(4) Uani 1 1 d . . .
H18A H -0.0625 -0.2472 0.4005 0.032 Uiso 1 1 calc R . .
C19 C -0.1872(2) -0.20016(17) 0.31470(11) 0.0248(4) Uani 1 1 d . . .
H19A H -0.2465 -0.2730 0.3019 0.030 Uiso 1 1 calc R . .
C110 C -0.2087(2) -0.11026(17) 0.27469(11) 0.0221(4) Uani 1 1 d . . .
H11A H -0.2814 -0.1220 0.2337 0.027 Uiso 1 1 calc R . .
C111 C -0.1247(2) -0.00181(16) 0.29382(10) 0.0182(4) Uani 1 1 d . . .
O112 O -0.15269(17) 0.08162(11) 0.25281(7) 0.0251(3) Uani 1 1 d . . .
C113 C 0.2917(3) 0.37541(18) 0.49456(11) 0.0281(5) Uani 1 1 d . . .
H11B H 0.3535 0.4310 0.4692 0.042 Uiso 1 1 calc R . .
H11C H 0.3644 0.3345 0.5230 0.042 Uiso 1 1 calc R . .
H11D H 0.2184 0.4177 0.5277 0.042 Uiso 1 1 calc R . .
N21 N 0.22694(17) 0.57598(13) 0.28662(8) 0.0151(3) Uani 1 1 d . . .
N22 N 0.25383(18) 0.55972(13) 0.21267(8) 0.0167(3) Uani 1 1 d . . .
C23 C 0.3523(2) 0.65051(16) 0.19965(10) 0.0198(4) Uani 1 1 d . . .
C24 C 0.3891(2) 0.72389(17) 0.26458(10) 0.0205(4) Uani 1 1 d . . .
H24A H 0.4559 0.7939 0.2708 0.025 Uiso 1 1 calc R . .
C25 C 0.3089(2) 0.67486(15) 0.31895(10) 0.0162(4) Uani 1 1 d . . .
C26 C 0.3104(2) 0.71383(16) 0.39799(10) 0.0177(4) Uani 1 1 d . . .
C27 C 0.4072(2) 0.81233(17) 0.42974(11) 0.0248(4) Uani 1 1 d . . .
H27A H 0.4722 0.8534 0.3991 0.030 Uiso 1 1 calc R . .
C28 C 0.4099(3) 0.85058(18) 0.50389(12) 0.0287(5) Uani 1 1 d . . .
H28A H 0.4768 0.9169 0.5242 0.034 Uiso 1 1 calc R . .
C29 C 0.3146(2) 0.79177(18) 0.54874(11) 0.0255(4) Uani 1 1 d . . .
H29A H 0.3146 0.8186 0.5999 0.031 Uiso 1 1 calc R . .
C210 C 0.2192(2) 0.69394(17) 0.51927(10) 0.0221(4) Uani 1 1 d . . .
H21A H 0.1551 0.6536 0.5506 0.026 Uiso 1 1 calc R . .
C211 C 0.2160(2) 0.65377(16) 0.44398(10) 0.0180(4) Uani 1 1 d . . .
O212 O 0.11819(16) 0.55992(12) 0.41944(7) 0.0230(3) Uani 1 1 d . . .
C213 C 0.4101(3) 0.66730(19) 0.12578(11) 0.0279(4) Uani 1 1 d . . .
H21B H 0.4589 0.5964 0.1035 0.042 Uiso 1 1 calc R . .
H21C H 0.4893 0.7338 0.1307 0.042 Uiso 1 1 calc R . .
H21D H 0.3200 0.6828 0.0946 0.042 Uiso 1 1 calc R . .
N31 N 0.01353(18) 0.28127(13) 0.10004(8) 0.0175(3) Uani 1 1 d . . .
N32 N -0.06574(19) 0.19874(13) 0.13500(8) 0.0194(3) Uani 1 1 d . . .
C33 C -0.1371(3) 0.11621(18) 0.08258(11) 0.0258(4) Uani 1 1 d . . .
C34 C -0.1032(3) 0.14567(19) 0.01473(11) 0.0283(5) Uani 1 1 d . . .
H34A H -0.1377 0.1033 -0.0315 0.034 Uiso 1 1 calc R . .
C35 C -0.0084(2) 0.24960(17) 0.02702(10) 0.0204(4) Uani 1 1 d . . .
C36 C 0.0583(2) 0.32008(17) -0.02561(10) 0.0207(4) Uani 1 1 d . . .
C37 C 0.0224(2) 0.28779(19) -0.10068(11) 0.0266(4) Uani 1 1 d . . .
H37A H -0.0420 0.2182 -0.1167 0.032 Uiso 1 1 calc R . .
C38 C 0.0785(3) 0.3548(2) -0.15150(11) 0.0304(5) Uani 1 1 d . . .
H38A H 0.0530 0.3317 -0.2022 0.037 Uiso 1 1 calc R . .
C39 C 0.1726(3) 0.4564(2) -0.12829(11) 0.0303(5) Uani 1 1 d . . .
H39A H 0.2109 0.5032 -0.1633 0.036 Uiso 1 1 calc R . .
C310 C 0.2114(2) 0.49027(19) -0.05474(11) 0.0262(4) Uani 1 1 d . . .
H31A H 0.2761 0.5600 -0.0395 0.031 Uiso 1 1 calc R . .
C311 C 0.1559(2) 0.42229(17) -0.00266(10) 0.0204(4) Uani 1 1 d . . .
O312 O 0.20098(16) 0.45999(12) 0.06723(7) 0.0239(3) Uani 1 1 d . . .
C313 C -0.2362(3) 0.0124(2) 0.09875(12) 0.0427(6) Uani 1 1 d . . .
H31B H -0.3169 0.0380 0.1341 0.064 Uiso 1 1 calc R . .
H31C H -0.1679 -0.0413 0.1195 0.064 Uiso 1 1 calc R . .
H31D H -0.2890 -0.0277 0.0533 0.064 Uiso 1 1 calc R . .
O1 O 0.07579(15) 0.36426(11) 0.24078(6) 0.0181(3) Uani 1 1 d . . .
O2 O -0.14801(15) 0.48000(12) 0.33333(7) 0.0222(3) Uani 1 1 d . . .
O3 O -0.25686(15) 0.30973(11) 0.27508(7) 0.0219(3) Uani 1 1 d . . .
C4 C -0.2658(2) 0.41235(16) 0.30920(10) 0.0190(4) Uani 1 1 d . . .
C5 C -0.4302(2) 0.4549(2) 0.32123(12) 0.0307(5) Uani 1 1 d . . .
H5A H -0.4234 0.5271 0.3565 0.046 Uiso 1 1 calc R . .
H5B H -0.4976 0.3950 0.3405 0.046 Uiso 1 1 calc R . .
H5C H -0.4766 0.4704 0.2746 0.046 Uiso 1 1 calc R . .
O5 O 0.36278(17) 0.31524(13) 0.15698(8) 0.0268(3) Uani 1 1 d . . .
H5 H 0.376(3) 0.272(2) 0.1808(15) 0.040 Uiso 1 1 d . . .
C6 C 0.4845(3) 0.3071(2) 0.10385(13) 0.0330(5) Uani 1 1 d . . .
H6A H 0.5880 0.2973 0.1283 0.040 Uiso 1 1 calc R . .
H6B H 0.4942 0.3805 0.0821 0.040 Uiso 1 1 calc R . .
C7 C 0.4475(3) 0.2061(3) 0.04432(13) 0.0472(7) Uani 1 1 d . . .
H7A H 0.5344 0.2010 0.0097 0.071 Uiso 1 1 calc R . .
H7B H 0.3478 0.2177 0.0184 0.071 Uiso 1 1 calc R . .
H7C H 0.4360 0.1335 0.0659 0.071 Uiso 1 1 calc R . .
O7 O 0.4722(2) 0.16347(15) 0.23287(11) 0.0472(5) Uani 1 1 d . . .
H7 H 0.5501 0.1972 0.2584 0.071 Uiso 1 1 calc R . .
C8 C 0.4083(3) 0.0701(2) 0.26653(14) 0.0371(5) Uani 1 1 d . . .
H8A H 0.3597 0.1005 0.3133 0.044 Uiso 1 1 calc R . .
H8B H 0.4937 0.0190 0.2772 0.044 Uiso 1 1 calc R . .
C9 C 0.2838(3) 0.0018(2) 0.21481(16) 0.0462(6) Uani 1 1 d . . .
H9A H 0.2347 -0.0619 0.2380 0.069 Uiso 1 1 calc R . .
H9B H 0.3340 -0.0308 0.1696 0.069 Uiso 1 1 calc R . .
H9C H 0.2019 0.0538 0.2032 0.069 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O112 Mn1 O1 174.49(6) . . ?
O112 Mn1 N11 88.45(6) . . ?
O1 Mn1 N11 87.88(6) . . ?
O112 Mn1 N32 93.35(6) . . ?
O1 Mn1 N32 88.27(6) . . ?
N11 Mn1 N32 155.01(6) . . ?
O112 Mn1 O3 90.60(6) . . ?
O1 Mn1 O3 94.17(6) . . ?
N11 Mn1 O3 102.02(6) . . ?
N32 Mn1 O3 102.88(6) . . ?
O112 Mn1 Mn2 145.77(4) . . ?
O1 Mn1 Mn2 33.61(4) . . ?
N11 Mn1 Mn2 62.76(5) . . ?
N32 Mn1 Mn2 120.65(5) . . ?
O3 Mn1 Mn2 78.75(4) . . ?
O212 Mn2 O1 178.90(6) . . ?
O212 Mn2 N21 89.45(6) . . ?
O1 Mn2 N21 89.51(6) . . ?
O212 Mn2 N12 93.93(6) . . ?
O1 Mn2 N12 87.07(6) . . ?
N21 Mn2 N12 136.31(6) . . ?
O212 Mn2 O2 89.19(6) . . ?
O1 Mn2 O2 90.97(5) . . ?
N21 Mn2 O2 117.60(6) . . ?
N12 Mn2 O2 106.01(6) . . ?
O212 Mn2 Mn1 147.29(4) . . ?
O1 Mn2 Mn1 33.75(4) . . ?
N21 Mn2 Mn1 123.26(5) . . ?
N12 Mn2 Mn1 63.62(4) . . ?
O2 Mn2 Mn1 75.92(4) . . ?
O312 Mn3 O1 173.12(6) . . ?
O312 Mn3 N31 89.53(6) . . ?
O1 Mn3 N31 87.84(6) . . ?
O312 Mn3 N22 91.76(6) . . ?
O1 Mn3 N22 89.61(6) . . ?
N31 Mn3 N22 168.80(6) . . ?
O312 Mn3 O5 92.97(6) . . ?
O1 Mn3 O5 93.65(6) . . ?
N31 Mn3 O5 96.77(6) . . ?
N22 Mn3 O5 94.27(6) . . ?
C15 N11 N12 109.08(14) . . ?
C15 N11 Mn1 130.46(13) . . ?
N12 N11 Mn1 120.43(11) . . ?
C13 N12 N11 107.92(15) . . ?
C13 N12 Mn2 138.91(13) . . ?
N11 N12 Mn2 112.41(11) . . ?
N12 C13 C14 108.61(16) . . ?
N12 C13 C113 122.43(17) . . ?
C14 C13 C113 128.94(17) . . ?
C13 C14 C15 106.61(16) . . ?
C13 C14 H14A 126.7 . . ?
C15 C14 H14A 126.7 . . ?
N11 C15 C14 107.73(16) . . ?
N11 C15 C16 121.29(16) . . ?
C14 C15 C16 130.95(17) . . ?
C17 C16 C111 118.08(18) . . ?
C17 C16 C15 120.57(17) . . ?
C111 C16 C15 121.30(16) . . ?
C18 C17 C16 121.41(19) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C17 C18 C19 119.99(18) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C110 C19 C18 120.01(19) . . ?
C110 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C110 C111 120.66(18) . . ?
C19 C110 H11A 119.7 . . ?
C111 C110 H11A 119.7 . . ?
O112 C111 C110 117.33(17) . . ?
O112 C111 C16 122.84(17) . . ?
C110 C111 C16 119.83(17) . . ?
C111 O112 Mn1 132.78(12) . . ?
C13 C113 H11B 109.5 . . ?
C13 C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C13 C113 H11D 109.5 . . ?
H11B C113 H11D 109.5 . . ?
H11C C113 H11D 109.5 . . ?
C25 N21 N22 109.51(14) . . ?
C25 N21 Mn2 128.70(12) . . ?
N22 N21 Mn2 121.71(11) . . ?
C23 N22 N21 106.81(14) . . ?
C23 N22 Mn3 137.05(13) . . ?
N21 N22 Mn3 116.05(11) . . ?
N22 C23 C24 109.68(16) . . ?
N22 C23 C213 124.24(17) . . ?
C24 C23 C213 126.08(17) . . ?
C23 C24 C25 106.34(17) . . ?
C23 C24 H24A 126.8 . . ?
C25 C24 H24A 126.8 . . ?
N21 C25 C24 107.66(16) . . ?
N21 C25 C26 122.86(16) . . ?
C24 C25 C26 129.44(17) . . ?
C211 C26 C27 118.46(17) . . ?
C211 C26 C25 120.79(16) . . ?
C27 C26 C25 120.74(17) . . ?
C28 C27 C26 121.63(19) . . ?
C28 C27 H27A 119.2 . . ?
C26 C27 H27A 119.2 . . ?
C27 C28 C29 119.51(19) . . ?
C27 C28 H28A 120.2 . . ?
C29 C28 H28A 120.2 . . ?
C28 C29 C210 120.24(19) . . ?
C28 C29 H29A 119.9 . . ?
C210 C29 H29A 119.9 . . ?
C29 C210 C211 120.78(18) . . ?
C29 C210 H21A 119.6 . . ?
C211 C210 H21A 119.6 . . ?
O212 C211 C210 117.25(17) . . ?
O212 C211 C26 123.38(17) . . ?
C210 C211 C26 119.35(17) . . ?
C211 O212 Mn2 133.27(12) . . ?
C23 C213 H21B 109.5 . . ?
C23 C213 H21C 109.5 . . ?
H21B C213 H21C 109.5 . . ?
C23 C213 H21D 109.5 . . ?
H21B C213 H21D 109.5 . . ?
H21C C213 H21D 109.5 . . ?
C35 N31 N32 108.42(15) . . ?
C35 N31 Mn3 129.21(13) . . ?
N32 N31 Mn3 122.03(11) . . ?
C33 N32 N31 107.71(15) . . ?
C33 N32 Mn1 135.64(14) . . ?
N31 N32 Mn1 116.64(11) . . ?
N32 C33 C34 108.90(18) . . ?
N32 C33 C313 123.92(18) . . ?
C34 C33 C313 127.18(19) . . ?
C33 C34 C35 106.51(17) . . ?
C33 C34 H34A 126.7 . . ?
C35 C34 H34A 126.7 . . ?
N31 C35 C34 108.46(17) . . ?
N31 C35 C36 122.09(17) . . ?
C34 C35 C36 129.44(18) . . ?
C37 C36 C311 118.82(18) . . ?
C37 C36 C35 119.84(19) . . ?
C311 C36 C35 121.32(17) . . ?
C38 C37 C36 121.3(2) . . ?
C38 C37 H37A 119.4 . . ?
C36 C37 H37A 119.4 . . ?
C37 C38 C39 119.52(19) . . ?
C37 C38 H38A 120.2 . . ?
C39 C38 H38A 120.2 . . ?
C310 C39 C38 120.7(2) . . ?
C310 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C39 C310 C311 120.2(2) . . ?
C39 C310 H31A 119.9 . . ?
C311 C310 H31A 119.9 . . ?
O312 C311 C310 116.56(18) . . ?
O312 C311 C36 124.00(17) . . ?
C310 C311 C36 119.44(18) . . ?
C311 O312 Mn3 133.40(13) . . ?
C33 C313 H31B 109.5 . . ?
C33 C313 H31C 109.5 . . ?
H31B C313 H31C 109.5 . . ?
C33 C313 H31D 109.5 . . ?
H31B C313 H31D 109.5 . . ?
H31C C313 H31D 109.5 . . ?
Mn3 O1 Mn2 122.73(7) . . ?
Mn3 O1 Mn1 124.28(7) . . ?
Mn2 O1 Mn1 112.64(6) . . ?
C4 O2 Mn2 132.97(12) . . ?
C4 O3 Mn1 127.53(12) . . ?
O2 C4 O3 124.77(17) . . ?
O2 C4 C5 118.27(17) . . ?
O3 C4 C5 116.97(17) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 O5 Mn3 126.59(13) . . ?
C6 O5 H5 108(2) . . ?
Mn3 O5 H5 124(2) . . ?
O5 C6 C7 111.22(19) . . ?
O5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
O5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 O7 H7 109.5 . . ?
O7 C8 C9 108.1(2) . . ?
O7 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
O7 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
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 O112 1.8377(13) . ?
Mn1 O1 1.8979(13) . ?
Mn1 N11 1.9375(15) . ?
Mn1 N32 2.0176(16) . ?
Mn1 O3 2.1026(13) . ?
Mn1 Mn2 3.1531(6) . ?
Mn2 O212 1.8257(13) . ?
Mn2 O1 1.8911(12) . ?
Mn2 N21 1.9518(15) . ?
Mn2 N12 2.0194(16) . ?
Mn2 O2 2.0794(14) . ?
Mn3 O312 1.8247(13) . ?
Mn3 O1 1.8689(12) . ?
Mn3 N31 1.9678(16) . ?
Mn3 N22 2.0385(16) . ?
Mn3 O5 2.1458(15) . ?
N11 C15 1.340(2) . ?
N11 N12 1.379(2) . ?
N12 C13 1.342(2) . ?
C13 C14 1.387(3) . ?
C13 C113 1.494(3) . ?
C14 C15 1.395(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.461(3) . ?
C16 C17 1.396(3) . ?
C16 C111 1.409(3) . ?
C17 C18 1.383(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18A 0.9500 . ?
C19 C110 1.376(3) . ?
C19 H19A 0.9500 . ?
C110 C111 1.398(3) . ?
C110 H11A 0.9500 . ?
C111 O112 1.336(2) . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
N21 C25 1.354(2) . ?
N21 N22 1.375(2) . ?
N22 C23 1.351(2) . ?
C23 C24 1.382(3) . ?
C23 C213 1.491(3) . ?
C24 C25 1.389(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.461(3) . ?
C26 C211 1.402(3) . ?
C26 C27 1.407(3) . ?
C27 C28 1.374(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.384(3) . ?
C28 H28A 0.9500 . ?
C29 C210 1.384(3) . ?
C29 H29A 0.9500 . ?
C210 C211 1.398(3) . ?
C210 H21A 0.9500 . ?
C211 O212 1.340(2) . ?
C213 H21B 0.9800 . ?
C213 H21C 0.9800 . ?
C213 H21D 0.9800 . ?
N31 C35 1.349(2) . ?
N31 N32 1.375(2) . ?
N32 C33 1.359(2) . ?
C33 C34 1.374(3) . ?
C33 C313 1.490(3) . ?
C34 C35 1.390(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.455(3) . ?
C36 C37 1.401(3) . ?
C36 C311 1.406(3) . ?
C37 C38 1.373(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.386(3) . ?
C38 H38A 0.9500 . ?
C39 C310 1.382(3) . ?
C39 H39A 0.9500 . ?
C310 C311 1.397(3) . ?
C310 H31A 0.9500 . ?
C311 O312 1.338(2) . ?
C313 H31B 0.9800 . ?
C313 H31C 0.9800 . ?
C313 H31D 0.9800 . ?
O2 C4 1.257(2) . ?
O3 C4 1.269(2) . ?
C4 C5 1.504(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
O5 C6 1.430(3) . ?
O5 H5 0.72(3) . ?
C6 C7 1.497(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O7 C8 1.406(3) . ?
O7 H7 0.8400 . ?
C8 C9 1.506(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
