#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:20:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179719 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002164.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_7002164
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_moiety         'C44 H34 Mn3 N6 O8, C16 H36 N'
_chemical_formula_sum            'C60 H70 Mn3 N7 O8'
_chemical_formula_weight         1182.05
_chemical_name_systematic
;
?
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4030(10)
_cell_length_b                   21.1640(10)
_cell_length_c                   24.603(2)
_cell_measurement_reflns_used    52929
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      3.14
_cell_volume                     5577.7(9)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            52922
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.9305
_exptl_absorpt_correction_T_min  0.8676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         12736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0383
_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)+(0.0307P)²+3.5501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                8686
_reflns_number_total             12736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905396d.txt
_cod_data_source_block           mvc2862
_cod_original_cell_volume        5577.7(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7002164
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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 0.37080(3) 0.306855(15) 0.348773(16) 0.01964(8) Uani 1 1 d . . .
Mn2 Mn 0.18988(3) 0.365582(15) 0.398807(16) 0.02049(8) Uani 1 1 d . . .
Mn3 Mn 0.07680(3) 0.325555(15) 0.253594(16) 0.02081(8) Uani 1 1 d . . .
O1 O 0.21704(13) 0.33418(7) 0.33597(7) 0.0216(3) Uani 1 1 d . . .
N11 N 0.28085(17) 0.24223(8) 0.28361(9) 0.0219(4) Uani 1 1 d . . .
N12 N 0.15485(17) 0.24566(8) 0.24506(9) 0.0229(4) Uani 1 1 d . . .
C13 C 0.1157(2) 0.19254(10) 0.21031(11) 0.0256(5) Uani 1 1 d . . .
C14 C 0.2182(2) 0.15452(10) 0.22570(12) 0.0280(5) Uani 1 1 d . . .
H14A H 0.2182 0.1144 0.2083 0.034 Uiso 1 1 calc R . .
C15 C 0.3214(2) 0.18740(10) 0.27211(11) 0.0238(5) Uani 1 1 d . . .
C16 C 0.4521(2) 0.17046(10) 0.30574(11) 0.0257(5) Uani 1 1 d . . .
C17 C 0.4904(2) 0.11417(11) 0.29017(13) 0.0345(6) Uani 1 1 d . . .
H17A H 0.4299 0.0881 0.2576 0.041 Uiso 1 1 calc R . .
C18 C 0.6128(3) 0.09628(12) 0.32103(14) 0.0411(7) Uani 1 1 d . . .
H18A H 0.6372 0.0579 0.3102 0.049 Uiso 1 1 calc R . .
C19 C 0.7013(3) 0.13439(12) 0.36832(15) 0.0408(7) Uani 1 1 d . . .
H19A H 0.7866 0.1223 0.3895 0.049 Uiso 1 1 calc R . .
C110 C 0.6666(2) 0.18992(11) 0.38506(13) 0.0332(6) Uani 1 1 d . . .
H11A H 0.7282 0.2153 0.4179 0.040 Uiso 1 1 calc R . .
C111 C 0.5421(2) 0.20895(10) 0.35428(11) 0.0258(5) Uani 1 1 d . . .
O112 O 0.51562(15) 0.26284(7) 0.37309(8) 0.0321(4) Uani 1 1 d . . .
C113 C -0.0185(2) 0.18016(12) 0.16549(13) 0.0356(6) Uani 1 1 d . . .
H11B H -0.0670 0.1888 0.1861 0.053 Uiso 1 1 calc R . .
H11C H -0.0296 0.1359 0.1521 0.053 Uiso 1 1 calc R . .
H11D H -0.0474 0.2076 0.1286 0.053 Uiso 1 1 calc R . .
N21 N 0.36948(17) 0.38082(8) 0.44859(8) 0.0204(4) Uani 1 1 d . . .
N22 N 0.45002(16) 0.35597(8) 0.43111(9) 0.0214(4) Uani 1 1 d . . .
C23 C 0.5656(2) 0.37434(11) 0.47540(11) 0.0259(5) Uani 1 1 d . . .
C24 C 0.5590(2) 0.41113(11) 0.51984(11) 0.0270(5) Uani 1 1 d . . .
H24A H 0.6268 0.4306 0.5555 0.032 Uiso 1 1 calc R . .
C25 C 0.4344(2) 0.41415(10) 0.50220(10) 0.0215(5) Uani 1 1 d . . .
C26 C 0.3755(2) 0.44365(10) 0.53408(10) 0.0224(5) Uani 1 1 d . . .
C27 C 0.4454(2) 0.48346(11) 0.58595(11) 0.0312(6) Uani 1 1 d . . .
H27A H 0.5291 0.4932 0.5976 0.037 Uiso 1 1 calc R . .
C28 C 0.3965(3) 0.50869(12) 0.62020(12) 0.0388(6) Uani 1 1 d . . .
H28A H 0.4459 0.5352 0.6553 0.047 Uiso 1 1 calc R . .
C29 C 0.2755(3) 0.49510(12) 0.60298(12) 0.0368(6) Uani 1 1 d . . .
H29A H 0.2412 0.5114 0.6270 0.044 Uiso 1 1 calc R . .
C210 C 0.2022(2) 0.45758(11) 0.55061(11) 0.0293(5) Uani 1 1 d . . .
H21A H 0.1177 0.4495 0.5386 0.035 Uiso 1 1 calc R . .
C211 C 0.2513(2) 0.43169(10) 0.51541(10) 0.0234(5) Uani 1 1 d . . .
O212 O 0.17580(14) 0.39563(7) 0.46564(8) 0.0274(4) Uani 1 1 d . . .
C213 C 0.6800(2) 0.35608(14) 0.47437(14) 0.0421(7) Uani 1 1 d . . .
H21B H 0.6637 0.3580 0.4311 0.063 Uiso 1 1 calc R . .
H21C H 0.7039 0.3129 0.4905 0.063 Uiso 1 1 calc R . .
H21D H 0.7479 0.3852 0.5009 0.063 Uiso 1 1 calc R . .
N31 N 0.00457(16) 0.40010(8) 0.26974(8) 0.0207(4) Uani 1 1 d . . .
N32 N 0.04961(16) 0.42140(8) 0.33044(8) 0.0202(4) Uani 1 1 d . . .
C33 C -0.0205(2) 0.47168(9) 0.32698(11) 0.0218(5) Uani 1 1 d . . .
C34 C -0.1109(2) 0.48225(10) 0.26443(11) 0.0245(5) Uani 1 1 d . . .
H34A H -0.1723 0.5146 0.2487 0.029 Uiso 1 1 calc R . .
C35 C -0.0933(2) 0.43575(9) 0.22926(11) 0.0207(5) Uani 1 1 d . . .
C36 C -0.1603(2) 0.42277(10) 0.16150(11) 0.0237(5) Uani 1 1 d . . .
C37 C -0.2472(2) 0.46637(11) 0.11896(12) 0.0323(6) Uani 1 1 d . . .
H37A H -0.2637 0.5038 0.1349 0.039 Uiso 1 1 calc R . .
C38 C -0.3093(3) 0.45659(13) 0.05487(12) 0.0395(6) Uani 1 1 d . . .
H38A H -0.3676 0.4869 0.0272 0.047 Uiso 1 1 calc R . .
C39 C -0.2863(3) 0.40232(13) 0.03104(12) 0.0409(7) Uani 1 1 d . . .
H39A H -0.3277 0.3956 -0.0131 0.049 Uiso 1 1 calc R . .
C310 C -0.2034(2) 0.35804(12) 0.07147(12) 0.0343(6) Uani 1 1 d . . .
H31A H -0.1891 0.3206 0.0547 0.041 Uiso 1 1 calc R . .
C311 C -0.1391(2) 0.36706(11) 0.13717(11) 0.0254(5) Uani 1 1 d . . .
O312 O -0.06371(14) 0.32060(7) 0.17349(7) 0.0283(4) Uani 1 1 d . . .
C313 C 0.0063(2) 0.50700(10) 0.38503(11) 0.0285(5) Uani 1 1 d . . .
H31B H 0.0921 0.5230 0.4059 0.043 Uiso 1 1 calc R . .
H31C H -0.0037 0.4786 0.4137 0.043 Uiso 1 1 calc R . .
H31D H -0.0519 0.5425 0.3736 0.043 Uiso 1 1 calc R . .
C41 C 0.0360(2) 0.18006(10) 0.37673(11) 0.0244(5) Uani 1 1 d . . .
C42 C 0.0483(2) 0.17138(12) 0.43534(12) 0.0352(6) Uani 1 1 d . . .
H42A H 0.0626 0.2068 0.4619 0.042 Uiso 1 1 calc R . .
C43 C 0.0399(3) 0.11155(13) 0.45570(14) 0.0442(7) Uani 1 1 d . . .
H43A H 0.0456 0.1060 0.4954 0.053 Uiso 1 1 calc R . .
C44 C 0.0231(3) 0.05987(12) 0.41770(14) 0.0477(8) Uani 1 1 d . . .
H44A H 0.0191 0.0186 0.4318 0.057 Uiso 1 1 calc R . .
C45 C 0.0123(3) 0.06791(12) 0.35999(14) 0.0466(8) Uani 1 1 d . . .
H45A H 0.0011 0.0322 0.3342 0.056 Uiso 1 1 calc R . .
C46 C 0.0177(2) 0.12816(11) 0.33888(13) 0.0352(6) Uani 1 1 d . . .
H46A H 0.0088 0.1337 0.2985 0.042 Uiso 1 1 calc R . .
C47 C 0.0482(2) 0.24525(10) 0.35580(11) 0.0240(5) Uani 1 1 d . . .
O48 O 0.10732(15) 0.28482(7) 0.40047(8) 0.0289(4) Uani 1 1 d . . .
O49 O 0.00115(14) 0.25622(7) 0.29830(8) 0.0259(4) Uani 1 1 d . . .
C51 C 0.3350(2) 0.41568(9) 0.19180(11) 0.0225(5) Uani 1 1 d . . .
C52 C 0.2478(2) 0.43375(12) 0.13066(12) 0.0355(6) Uani 1 1 d . . .
H52A H 0.1611 0.4296 0.1161 0.043 Uiso 1 1 calc R . .
C53 C 0.2869(3) 0.45779(14) 0.09093(13) 0.0466(7) Uani 1 1 d . . .
H53A H 0.2270 0.4703 0.0493 0.056 Uiso 1 1 calc R . .
C54 C 0.4109(3) 0.46352(12) 0.11148(13) 0.0398(7) Uani 1 1 d . . .
H54A H 0.4373 0.4796 0.0840 0.048 Uiso 1 1 calc R . .
C55 C 0.4980(2) 0.44620(11) 0.17178(12) 0.0319(6) Uani 1 1 d . . .
H55A H 0.5845 0.4506 0.1861 0.038 Uiso 1 1 calc R . .
C56 C 0.4596(2) 0.42218(10) 0.21183(11) 0.0257(5) Uani 1 1 d . . .
H56A H 0.5202 0.4101 0.2535 0.031 Uiso 1 1 calc R . .
C57 C 0.2952(2) 0.38691(9) 0.23495(11) 0.0226(5) Uani 1 1 d . . .
O58 O 0.38377(14) 0.37149(7) 0.28946(7) 0.0268(4) Uani 1 1 d . . .
O59 O 0.18216(15) 0.37911(7) 0.21466(8) 0.0276(4) Uani 1 1 d . . .
N1 N 0.54270(18) 0.24139(8) 0.15120(10) 0.0266(4) Uani 1 1 d . . .
C61 C 0.5257(2) 0.24559(11) 0.08562(12) 0.0309(6) Uani 1 1 d . . .
H61A H 0.4720 0.2100 0.0603 0.037 Uiso 1 1 calc R . .
H61B H 0.6083 0.2397 0.0892 0.037 Uiso 1 1 calc R . .
C62 C 0.4688(3) 0.30698(11) 0.04969(12) 0.0347(6) Uani 1 1 d . . .
H62A H 0.3925 0.3171 0.0513 0.042 Uiso 1 1 calc R . .
H62B H 0.5290 0.3420 0.0700 0.042 Uiso 1 1 calc R . .
C63 C 0.4360(3) 0.30095(12) -0.01887(13) 0.0389(6) Uani 1 1 d . . .
H63A H 0.5126 0.2908 -0.0201 0.047 Uiso 1 1 calc R . .
H63B H 0.3767 0.2655 -0.0387 0.047 Uiso 1 1 calc R . .
C64 C 0.3782(3) 0.36088(13) -0.05661(13) 0.0438(7) Uani 1 1 d . . .
H64A H 0.3562 0.3541 -0.1004 0.066 Uiso 1 1 calc R . .
H64B H 0.4384 0.3956 -0.0386 0.066 Uiso 1 1 calc R . .
H64C H 0.3029 0.3715 -0.0551 0.066 Uiso 1 1 calc R . .
C71 C 0.4231(2) 0.25786(10) 0.15004(12) 0.0282(5) Uani 1 1 d . . .
H71A H 0.4047 0.3031 0.1390 0.034 Uiso 1 1 calc R . .
H71B H 0.4365 0.2522 0.1930 0.034 Uiso 1 1 calc R . .
C72 C 0.3098(2) 0.21931(11) 0.10450(13) 0.0341(6) Uani 1 1 d . . .
H72A H 0.3061 0.2164 0.0634 0.041 Uiso 1 1 calc R . .
H72B H 0.3170 0.1760 0.1211 0.041 Uiso 1 1 calc R . .
C73 C 0.1919(2) 0.24994(11) 0.09565(12) 0.0319(6) Uani 1 1 d . . .
H73A H 0.1819 0.2921 0.0763 0.038 Uiso 1 1 calc R . .
H73B H 0.1984 0.2557 0.1371 0.038 Uiso 1 1 calc R . .
C74 C 0.0786(2) 0.20963(13) 0.05394(13) 0.0409(7) Uani 1 1 d . . .
H74A H 0.0025 0.2328 0.0441 0.061 Uiso 1 1 calc R . .
H74B H 0.0823 0.1704 0.0759 0.061 Uiso 1 1 calc R . .
H74C H 0.0777 0.1996 0.0148 0.061 Uiso 1 1 calc R . .
C81 C 0.5779(2) 0.17387(10) 0.17605(13) 0.0303(5) Uani 1 1 d . . .
H81A H 0.5836 0.1718 0.2176 0.036 Uiso 1 1 calc R . .
H81B H 0.5091 0.1455 0.1473 0.036 Uiso 1 1 calc R . .
C82 C 0.6981(2) 0.14826(11) 0.18327(13) 0.0320(6) Uani 1 1 d . . .
H82A H 0.7683 0.1767 0.2103 0.038 Uiso 1 1 calc R . .
H82B H 0.6919 0.1455 0.1416 0.038 Uiso 1 1 calc R . .
C83 C 0.7209(2) 0.08225(11) 0.21330(12) 0.0319(6) Uani 1 1 d . . .
H83A H 0.7601 0.0871 0.2595 0.038 Uiso 1 1 calc R . .
H83B H 0.6394 0.0610 0.1978 0.038 Uiso 1 1 calc R . .
C84 C 0.8032(2) 0.04050(12) 0.19941(13) 0.0380(6) Uani 1 1 d . . .
H84A H 0.8173 0.0002 0.2216 0.057 Uiso 1 1 calc R . .
H84B H 0.8834 0.0616 0.2136 0.057 Uiso 1 1 calc R . .
H84C H 0.7621 0.0327 0.1540 0.057 Uiso 1 1 calc R . .
C91 C 0.6439(2) 0.28797(10) 0.19415(12) 0.0292(5) Uani 1 1 d . . .
H91A H 0.6141 0.3313 0.1786 0.035 Uiso 1 1 calc R . .
H91B H 0.7187 0.2804 0.1905 0.035 Uiso 1 1 calc R . .
C92 C 0.6832(2) 0.28541(11) 0.26373(12) 0.0308(6) Uani 1 1 d . . .
H92A H 0.6087 0.2895 0.2683 0.037 Uiso 1 1 calc R . .
H92B H 0.7231 0.2442 0.2817 0.037 Uiso 1 1 calc R . .
C93 C 0.7743(2) 0.33863(11) 0.29922(12) 0.0293(5) Uani 1 1 d . . .
H93A H 0.8462 0.3357 0.2923 0.035 Uiso 1 1 calc R . .
H93B H 0.7325 0.3797 0.2822 0.035 Uiso 1 1 calc R . .
C94 C 0.8217(3) 0.33649(13) 0.36942(13) 0.0404(6) Uani 1 1 d . . .
H94A H 0.8833 0.3702 0.3906 0.061 Uiso 1 1 calc R . .
H94B H 0.8608 0.2954 0.3863 0.061 Uiso 1 1 calc R . .
H94C H 0.7517 0.3425 0.3767 0.061 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'
Mn Mn 0.3368 0.7283 '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'
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 164.51(7) . . ?
O112 Mn1 N11 88.43(7) . . ?
O1 Mn1 N11 88.07(7) . . ?
O112 Mn1 N22 91.87(7) . . ?
O1 Mn1 N22 87.09(7) . . ?
N11 Mn1 N22 162.86(8) . . ?
O112 Mn1 O58 98.89(7) . . ?
O1 Mn1 O58 96.47(7) . . ?
N11 Mn1 O58 95.67(7) . . ?
N22 Mn1 O58 101.22(7) . . ?
O112 Mn1 Mn3 149.83(5) . . ?
O1 Mn1 Mn3 31.68(5) . . ?
N11 Mn1 Mn3 61.54(5) . . ?
N22 Mn1 Mn3 117.61(5) . . ?
O58 Mn1 Mn3 82.38(4) . . ?
O212 Mn2 O1 175.57(7) . . ?
O212 Mn2 N21 88.55(7) . . ?
O1 Mn2 N21 87.32(7) . . ?
O212 Mn2 O48 89.83(7) . . ?
O1 Mn2 O48 91.18(7) . . ?
N21 Mn2 O48 124.13(7) . . ?
O212 Mn2 N32 96.23(7) . . ?
O1 Mn2 N32 87.64(7) . . ?
N21 Mn2 N32 129.78(7) . . ?
O48 Mn2 N32 105.91(7) . . ?
O212 Mn2 Mn3 153.02(5) . . ?
O1 Mn2 Mn3 31.39(5) . . ?
N21 Mn2 Mn3 117.37(6) . . ?
O48 Mn2 Mn3 81.78(5) . . ?
N32 Mn2 Mn3 62.13(5) . . ?
O312 Mn3 O1 177.29(7) . . ?
O312 Mn3 N31 88.87(7) . . ?
O1 Mn3 N31 88.43(7) . . ?
O312 Mn3 N12 94.88(7) . . ?
O1 Mn3 N12 87.83(7) . . ?
N31 Mn3 N12 174.52(8) . . ?
O312 Mn3 O59 90.70(7) . . ?
O1 Mn3 O59 89.42(6) . . ?
N31 Mn3 O59 95.92(7) . . ?
N12 Mn3 O59 88.05(7) . . ?
O312 Mn3 O49 94.62(7) . . ?
O1 Mn3 O49 85.76(6) . . ?
N31 Mn3 O49 94.51(7) . . ?
N12 Mn3 O49 81.22(7) . . ?
O59 Mn3 O49 168.38(6) . . ?
O312 Mn3 Mn1 151.26(5) . . ?
O1 Mn3 Mn1 30.96(4) . . ?
N31 Mn3 Mn1 114.83(5) . . ?
N12 Mn3 Mn1 62.84(5) . . ?
O59 Mn3 Mn1 71.72(4) . . ?
O49 Mn3 Mn1 99.18(4) . . ?
O312 Mn3 Mn2 147.09(5) . . ?
O1 Mn3 Mn2 30.70(4) . . ?
N31 Mn3 Mn2 63.25(5) . . ?
N12 Mn3 Mn2 111.91(6) . . ?
O59 Mn3 Mn2 108.32(4) . . ?
O49 Mn3 Mn2 72.06(4) . . ?
Mn1 Mn3 Mn2 61.638(14) . . ?
Mn1 O1 Mn2 124.67(8) . . ?
Mn1 O1 Mn3 117.36(8) . . ?
Mn2 O1 Mn3 117.90(8) . . ?
C15 N11 N12 108.54(17) . . ?
C15 N11 Mn1 130.47(16) . . ?
N12 N11 Mn1 120.69(13) . . ?
C13 N12 N11 108.52(17) . . ?
C13 N12 Mn3 136.90(16) . . ?
N11 N12 Mn3 114.58(13) . . ?
N12 C13 C14 108.9(2) . . ?
N12 C13 C113 122.0(2) . . ?
C14 C13 C113 129.1(2) . . ?
C13 C14 C15 105.7(2) . . ?
C13 C14 H14A 127.2 . . ?
C15 C14 H14A 127.2 . . ?
N11 C15 C14 108.3(2) . . ?
N11 C15 C16 121.5(2) . . ?
C14 C15 C16 130.2(2) . . ?
C17 C16 C111 119.3(2) . . ?
C17 C16 C15 119.3(2) . . ?
C111 C16 C15 121.44(19) . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 119.6(2) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C110 C19 C18 120.7(2) . . ?
C110 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C19 C110 C111 120.6(3) . . ?
C19 C110 H11A 119.7 . . ?
C111 C110 H11A 119.7 . . ?
O112 C111 C110 117.3(2) . . ?
O112 C111 C16 124.0(2) . . ?
C110 C111 C16 118.7(2) . . ?
C111 O112 Mn1 133.88(15) . . ?
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 109.64(17) . . ?
C25 N21 Mn2 129.09(15) . . ?
N22 N21 Mn2 121.27(13) . . ?
C23 N22 N21 106.32(18) . . ?
C23 N22 Mn1 137.27(15) . . ?
N21 N22 Mn1 116.36(13) . . ?
N22 C23 C24 109.9(2) . . ?
N22 C23 C213 123.2(2) . . ?
C24 C23 C213 126.9(2) . . ?
C23 C24 C25 106.4(2) . . ?
C23 C24 H24A 126.8 . . ?
C25 C24 H24A 126.8 . . ?
N21 C25 C24 107.8(2) . . ?
N21 C25 C26 122.50(19) . . ?
C24 C25 C26 129.6(2) . . ?
C211 C26 C27 118.9(2) . . ?
C211 C26 C25 121.17(19) . . ?
C27 C26 C25 119.9(2) . . ?
C28 C27 C26 122.0(2) . . ?
C28 C27 H27A 119.0 . . ?
C26 C27 H27A 119.0 . . ?
C29 C28 C27 118.9(2) . . ?
C29 C28 H28A 120.5 . . ?
C27 C28 H28A 120.5 . . ?
C28 C29 C210 120.6(2) . . ?
C28 C29 H29A 119.7 . . ?
C210 C29 H29A 119.7 . . ?
C29 C210 C211 120.8(2) . . ?
C29 C210 H21A 119.6 . . ?
C211 C210 H21A 119.6 . . ?
O212 C211 C26 123.5(2) . . ?
O212 C211 C210 117.8(2) . . ?
C26 C211 C210 118.7(2) . . ?
C211 O212 Mn2 132.11(14) . . ?
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 109.83(17) . . ?
C35 N31 Mn3 129.58(15) . . ?
N32 N31 Mn3 120.50(13) . . ?
C33 N32 N31 107.04(17) . . ?
C33 N32 Mn2 138.65(15) . . ?
N31 N32 Mn2 114.08(12) . . ?
N32 C33 C34 109.31(19) . . ?
N32 C33 C313 120.6(2) . . ?
C34 C33 C313 130.1(2) . . ?
C33 C34 C35 106.34(19) . . ?
C33 C34 H34A 126.8 . . ?
C35 C34 H34A 126.8 . . ?
N31 C35 C34 107.5(2) . . ?
N31 C35 C36 121.23(19) . . ?
C34 C35 C36 131.3(2) . . ?
C37 C36 C311 118.2(2) . . ?
C37 C36 C35 120.4(2) . . ?
C311 C36 C35 121.4(2) . . ?
C38 C37 C36 122.1(2) . . ?
C38 C37 H37A 119.0 . . ?
C36 C37 H37A 119.0 . . ?
C37 C38 C39 119.6(2) . . ?
C37 C38 H38A 120.2 . . ?
C39 C38 H38A 120.2 . . ?
C310 C39 C38 119.9(2) . . ?
C310 C39 H39A 120.1 . . ?
C38 C39 H39A 120.1 . . ?
C39 C310 C311 121.4(2) . . ?
C39 C310 H31A 119.3 . . ?
C311 C310 H31A 119.3 . . ?
O312 C311 C36 123.3(2) . . ?
O312 C311 C310 117.8(2) . . ?
C36 C311 C310 118.9(2) . . ?
C311 O312 Mn3 129.07(14) . . ?
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 . . ?
C46 C41 C42 119.4(2) . . ?
C46 C41 C47 120.5(2) . . ?
C42 C41 C47 120.0(2) . . ?
C41 C42 C43 120.6(2) . . ?
C41 C42 H42A 119.7 . . ?
C43 C42 H42A 119.7 . . ?
C44 C43 C42 119.4(3) . . ?
C44 C43 H43A 120.3 . . ?
C42 C43 H43A 120.3 . . ?
C45 C44 C43 120.4(2) . . ?
C45 C44 H44A 119.8 . . ?
C43 C44 H44A 119.8 . . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C41 C46 C45 120.0(3) . . ?
C41 C46 H46A 120.0 . . ?
C45 C46 H46A 120.0 . . ?
O49 C47 O48 126.1(2) . . ?
O49 C47 C41 119.1(2) . . ?
O48 C47 C41 114.8(2) . . ?
C47 O48 Mn2 128.23(15) . . ?
C47 O49 Mn3 126.12(14) . . ?
C56 C51 C52 118.8(2) . . ?
C56 C51 C57 119.8(2) . . ?
C52 C51 C57 121.4(2) . . ?
C53 C52 C51 120.3(2) . . ?
C53 C52 H52A 119.9 . . ?
C51 C52 H52A 119.9 . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 H53A 119.9 . . ?
C52 C53 H53A 119.9 . . ?
C53 C54 C55 120.3(2) . . ?
C53 C54 H54A 119.9 . . ?
C55 C54 H54A 119.9 . . ?
C54 C55 C56 119.9(2) . . ?
C54 C55 H55A 120.0 . . ?
C56 C55 H55A 120.0 . . ?
C51 C56 C55 120.6(2) . . ?
C51 C56 H56A 119.7 . . ?
C55 C56 H56A 119.7 . . ?
O59 C57 O58 126.1(2) . . ?
O59 C57 C51 118.4(2) . . ?
O58 C57 C51 115.5(2) . . ?
C57 O58 Mn1 125.45(14) . . ?
C57 O59 Mn3 132.09(15) . . ?
C71 N1 C61 110.93(18) . . ?
C71 N1 C91 108.74(17) . . ?
C61 N1 C91 108.82(18) . . ?
C71 N1 C81 107.67(17) . . ?
C61 N1 C81 109.73(17) . . ?
C91 N1 C81 110.95(18) . . ?
N1 C61 C62 116.06(19) . . ?
N1 C61 H61A 108.3 . . ?
C62 C61 H61A 108.3 . . ?
N1 C61 H61B 108.3 . . ?
C62 C61 H61B 108.3 . . ?
H61A C61 H61B 107.4 . . ?
C63 C62 C61 110.8(2) . . ?
C63 C62 H62A 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C64 C63 C62 112.7(2) . . ?
C64 C63 H63A 109.1 . . ?
C62 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
C62 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N1 C71 C72 115.13(19) . . ?
N1 C71 H71A 108.5 . . ?
C72 C71 H71A 108.5 . . ?
N1 C71 H71B 108.5 . . ?
C72 C71 H71B 108.5 . . ?
H71A C71 H71B 107.5 . . ?
C73 C72 C71 110.1(2) . . ?
C73 C72 H72A 109.6 . . ?
C71 C72 H72A 109.6 . . ?
C73 C72 H72B 109.6 . . ?
C71 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
C72 C73 C74 110.8(2) . . ?
C72 C73 H73A 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 108.1 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C82 C81 N1 116.7(2) . . ?
C82 C81 H81A 108.1 . . ?
N1 C81 H81A 108.1 . . ?
C82 C81 H81B 108.1 . . ?
N1 C81 H81B 108.1 . . ?
H81A C81 H81B 107.3 . . ?
C81 C82 C83 108.3(2) . . ?
C81 C82 H82A 110.0 . . ?
C83 C82 H82A 110.0 . . ?
C81 C82 H82B 110.0 . . ?
C83 C82 H82B 110.0 . . ?
H82A C82 H82B 108.4 . . ?
C84 C83 C82 113.8(2) . . ?
C84 C83 H83A 108.8 . . ?
C82 C83 H83A 108.8 . . ?
C84 C83 H83B 108.8 . . ?
C82 C83 H83B 108.8 . . ?
H83A C83 H83B 107.7 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N1 C91 C92 116.09(19) . . ?
N1 C91 H91A 108.3 . . ?
C92 C91 H91A 108.3 . . ?
N1 C91 H91B 108.3 . . ?
C92 C91 H91B 108.3 . . ?
H91A C91 H91B 107.4 . . ?
C93 C92 C91 110.0(2) . . ?
C93 C92 H92A 109.7 . . ?
C91 C92 H92A 109.7 . . ?
C93 C92 H92B 109.7 . . ?
C91 C92 H92B 109.7 . . ?
H92A C92 H92B 108.2 . . ?
C94 C93 C92 112.3(2) . . ?
C94 C93 H93A 109.1 . . ?
C92 C93 H93A 109.1 . . ?
C94 C93 H93B 109.1 . . ?
C92 C93 H93B 109.1 . . ?
H93A C93 H93B 107.9 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 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 1.8354(16) . ?
Mn1 O1 1.8614(15) . ?
Mn1 N11 1.9703(18) . ?
Mn1 N22 2.0355(18) . ?
Mn1 O58 2.0649(16) . ?
Mn1 Mn3 3.2138(6) . ?
Mn2 O212 1.8513(15) . ?
Mn2 O1 1.8630(15) . ?
Mn2 N21 1.9534(18) . ?
Mn2 O48 2.0035(15) . ?
Mn2 N32 2.0740(18) . ?
Mn2 Mn3 3.2245(6) . ?
Mn3 O312 1.8627(16) . ?
Mn3 O1 1.9006(15) . ?
Mn3 N31 1.9514(18) . ?
Mn3 N12 2.0114(18) . ?
Mn3 O59 2.2742(16) . ?
Mn3 O49 2.2986(16) . ?
N11 C15 1.351(3) . ?
N11 N12 1.361(3) . ?
N12 C13 1.346(3) . ?
C13 C14 1.386(3) . ?
C13 C113 1.485(3) . ?
C14 C15 1.398(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.445(3) . ?
C16 C17 1.405(3) . ?
C16 C111 1.411(3) . ?
C17 C18 1.365(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.386(4) . ?
C18 H18A 0.9500 . ?
C19 C110 1.384(4) . ?
C19 H19A 0.9500 . ?
C110 C111 1.393(3) . ?
C110 H11A 0.9500 . ?
C111 O112 1.333(3) . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
N21 C25 1.347(3) . ?
N21 N22 1.376(2) . ?
N22 C23 1.349(3) . ?
C23 C24 1.378(3) . ?
C23 C213 1.483(3) . ?
C24 C25 1.380(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.455(3) . ?
C26 C211 1.391(3) . ?
C26 C27 1.405(3) . ?
C27 C28 1.370(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.370(4) . ?
C28 H28A 0.9500 . ?
C29 C210 1.392(3) . ?
C29 H29A 0.9500 . ?
C210 C211 1.398(3) . ?
C210 H21A 0.9500 . ?
C211 O212 1.343(3) . ?
C213 H21B 0.9800 . ?
C213 H21C 0.9800 . ?
C213 H21D 0.9800 . ?
N31 C35 1.348(3) . ?
N31 N32 1.380(2) . ?
N32 C33 1.349(3) . ?
C33 C34 1.391(3) . ?
C33 C313 1.493(3) . ?
C34 C35 1.398(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.466(3) . ?
C36 C37 1.404(3) . ?
C36 C311 1.406(3) . ?
C37 C38 1.378(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.383(4) . ?
C38 H38A 0.9500 . ?
C39 C310 1.376(4) . ?
C39 H39A 0.9500 . ?
C310 C311 1.409(3) . ?
C310 H31A 0.9500 . ?
C311 O312 1.341(3) . ?
C313 H31B 0.9800 . ?
C313 H31C 0.9800 . ?
C313 H31D 0.9800 . ?
C41 C46 1.383(3) . ?
C41 C42 1.384(4) . ?
C41 C47 1.507(3) . ?
C42 C43 1.385(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.385(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.368(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.391(4) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 O49 1.250(3) . ?
C47 O48 1.278(3) . ?
C51 C56 1.373(3) . ?
C51 C52 1.392(3) . ?
C51 C57 1.506(3) . ?
C52 C53 1.388(4) . ?
C52 H52A 0.9500 . ?
C53 C54 1.360(4) . ?
C53 H53A 0.9500 . ?
C54 C55 1.374(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.389(3) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 O59 1.240(3) . ?
C57 O58 1.275(3) . ?
N1 C71 1.510(3) . ?
N1 C61 1.521(3) . ?
N1 C91 1.525(3) . ?
N1 C81 1.529(3) . ?
C61 C62 1.529(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.528(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.521(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 C72 1.520(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.512(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.517(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C81 C82 1.510(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.539(3) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.514(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C91 C92 1.527(4) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.521(3) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.519(4) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
