#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:16:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179746 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004290.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_7004290
loop_
_publ_author_name
'Khanra, Sumit'
'Weyhermüller, Thomas'
'Chaudhuri, Phalguni'
_publ_section_title
;
 An oximate-based hexanuclear mixed-valence MnIII4MnII2 edge-sharing
 bitetrahedral core with an St = 5 spin ground state
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              4885
_journal_page_last               4892
_journal_paper_doi               10.1039/b805122d
_journal_year                    2008
_chemical_formula_moiety         '[C54 H60 Mn6 N18 O16]2+, 2 (Cl O4)-, 6 MeCN'
_chemical_formula_sum            'C66 H78 Cl2 Mn6 N24 O24'
_chemical_formula_weight         1992.06
_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                101.75(1)
_cell_angle_beta                 107.72(1)
_cell_angle_gamma                98.08(1)
_cell_formula_units_Z            1
_cell_length_a                   10.9213(9)
_cell_length_b                   13.5592(12)
_cell_length_c                   15.444(2)
_cell_measurement_temperature    100(2)
_cell_volume                     2081.9(4)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
'391 images at 2.0 deg. in ω, 620 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_sigmaI/netI    0.1239
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23688
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9500
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0541
_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)+(0.0142P)²+3.4729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                5755
_reflns_number_total             9500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805122d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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
_cod_database_code               7004290
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 -0.50865(6) 0.66987(4) -0.33101(4) 0.01280(14) Uani 1 1 d . . .
Mn2 Mn -0.38620(6) 0.58765(4) -0.51302(4) 0.01214(14) Uani 1 1 d . . .
Mn3 Mn -0.30012(6) 0.53258(4) -0.31492(4) 0.01230(14) Uani 1 1 d . . .
O100 O -0.4590(2) 0.55943(19) -0.39707(17) 0.0125(6) Uani 1 1 d . . .
O110 O -0.2313(3) 0.5401(2) -0.41129(19) 0.0159(6) Uani 1 1 d D . .
H110 H -0.191(4) 0.496(3) -0.424(3) 0.019 Uiso 1 1 d D . .
O1 O -0.6236(3) 0.8170(2) -0.4658(2) 0.0254(7) Uani 1 1 d D . .
H1 H -0.601(4) 0.769(3) -0.494(3) 0.033 Uiso 1 1 d D . .
N2 N -0.6052(3) 0.7970(2) -0.3797(2) 0.0183(8) Uani 1 1 d . . .
C3 C -0.6287(4) 0.8658(3) -0.3200(3) 0.0207(9) Uani 1 1 d . . .
C4 C -0.5971(4) 0.8481(3) -0.2251(3) 0.0193(9) Uani 1 1 d . . .
C5 C -0.6287(4) 0.9044(3) -0.1529(3) 0.0219(10) Uani 1 1 d . . .
H5 H -0.6744 0.9581 -0.1624 0.026 Uiso 1 1 calc R . .
C6 C -0.5931(4) 0.8815(3) -0.0664(3) 0.0240(10) Uani 1 1 d . . .
H6 H -0.6146 0.9197 -0.0163 0.029 Uiso 1 1 calc R . .
C7 C -0.5265(4) 0.8033(3) -0.0527(3) 0.0199(9) Uani 1 1 d . . .
H7 H -0.5002 0.7878 0.0066 0.024 Uiso 1 1 calc R . .
C8 C -0.4989(4) 0.7479(3) -0.1284(3) 0.0154(8) Uani 1 1 d . . .
C9 C -0.4341(4) 0.6588(3) -0.1251(3) 0.0148(8) Uani 1 1 d . . .
N10 N -0.4155(3) 0.6217(2) -0.2021(2) 0.0153(7) Uani 1 1 d . . .
O11 O -0.3639(3) 0.53615(19) -0.21127(18) 0.0149(6) Uani 1 1 d . . .
N12 N -0.5337(3) 0.7708(2) -0.2127(2) 0.0160(7) Uani 1 1 d . . .
C13 C -0.6782(5) 0.9583(3) -0.3412(3) 0.0354(12) Uani 1 1 d . . .
H13A H -0.6094 1.0054 -0.3505 0.053 Uiso 1 1 calc R . .
H13B H -0.7017 0.9936 -0.2885 0.053 Uiso 1 1 calc R . .
H13C H -0.7561 0.9367 -0.3986 0.053 Uiso 1 1 calc R . .
C14 C -0.4020(4) 0.6167(3) -0.0402(3) 0.0221(10) Uani 1 1 d . . .
H14A H -0.4837 0.5890 -0.0311 0.033 Uiso 1 1 calc R . .
H14B H -0.3468 0.6720 0.0155 0.033 Uiso 1 1 calc R . .
H14C H -0.3545 0.5615 -0.0495 0.033 Uiso 1 1 calc R . .
O21 O -0.3281(2) 0.40890(19) -0.65879(19) 0.0163(6) Uani 1 1 d . . .
N22 N -0.3048(3) 0.5136(2) -0.6256(2) 0.0144(7) Uani 1 1 d . . .
C23 C -0.2319(4) 0.5673(3) -0.6584(3) 0.0154(8) Uani 1 1 d . . .
C24 C -0.2005(4) 0.6797(3) -0.6152(3) 0.0152(8) Uani 1 1 d . . .
C25 C -0.1302(4) 0.7519(3) -0.6452(3) 0.0208(9) Uani 1 1 d . . .
H25 H -0.0992 0.7307 -0.6957 0.025 Uiso 1 1 calc R . .
C26 C -0.1071(4) 0.8549(3) -0.5995(3) 0.0228(10) Uani 1 1 d . . .
H26 H -0.0608 0.9057 -0.6191 0.027 Uiso 1 1 calc R . .
C27 C -0.1512(4) 0.8843(3) -0.5250(3) 0.0216(9) Uani 1 1 d . . .
H27 H -0.1348 0.9550 -0.4926 0.026 Uiso 1 1 calc R . .
C28 C -0.2201(4) 0.8083(3) -0.4985(3) 0.0165(9) Uani 1 1 d . . .
C29 C -0.2659(4) 0.8320(3) -0.4173(3) 0.0163(9) Uani 1 1 d . . .
N30 N -0.3188(3) 0.7506(2) -0.3995(2) 0.0140(7) Uani 1 1 d . . .
O31 O -0.3534(2) 0.76801(19) -0.31917(18) 0.0144(6) Uani 1 1 d . . .
N32 N -0.2450(3) 0.7083(2) -0.5441(2) 0.0148(7) Uani 1 1 d . . .
C33 C -0.1820(5) 0.5228(3) -0.7339(3) 0.0291(11) Uani 1 1 d . . .
H33A H -0.0859 0.5336 -0.7080 0.044 Uiso 1 1 calc R . .
H33B H -0.2064 0.5569 -0.7849 0.044 Uiso 1 1 calc R . .
H33C H -0.2208 0.4487 -0.7585 0.044 Uiso 1 1 calc R . .
C34 C -0.2500(5) 0.9393(3) -0.3625(3) 0.0375(13) Uani 1 1 d . . .
H34A H -0.2689 0.9836 -0.4056 0.056 Uiso 1 1 calc R . .
H34B H -0.1594 0.9646 -0.3183 0.056 Uiso 1 1 calc R . .
H34C H -0.3112 0.9407 -0.3274 0.056 Uiso 1 1 calc R . .
O41 O -0.1236(3) 0.7780(2) -0.1981(2) 0.0238(7) Uani 1 1 d D . .
H41 H -0.193(3) 0.782(3) -0.236(3) 0.031 Uiso 1 1 d D . .
N42 N -0.1327(3) 0.6730(2) -0.2083(2) 0.0173(7) Uani 1 1 d . . .
C43 C -0.0323(4) 0.6521(3) -0.1512(3) 0.0172(9) Uani 1 1 d . . .
C44 C -0.0424(4) 0.5407(3) -0.1583(3) 0.0156(8) Uani 1 1 d . . .
C45 C 0.0479(4) 0.5037(3) -0.0943(3) 0.0179(9) Uani 1 1 d . . .
H45 H 0.1209 0.5497 -0.0449 0.021 Uiso 1 1 calc R . .
C46 C 0.0282(4) 0.3978(3) -0.1047(3) 0.0207(9) Uani 1 1 d . . .
H46 H 0.0885 0.3704 -0.0624 0.025 Uiso 1 1 calc R . .
C47 C -0.0790(4) 0.3328(3) -0.1764(3) 0.0184(9) Uani 1 1 d . . .
H47 H -0.0935 0.2603 -0.1836 0.022 Uiso 1 1 calc R . .
C48 C -0.1659(4) 0.3738(3) -0.2383(3) 0.0163(9) Uani 1 1 d . . .
C49 C -0.2856(4) 0.3108(3) -0.3156(3) 0.0171(9) Uani 1 1 d . . .
N50 N -0.3576(3) 0.3654(2) -0.3602(2) 0.0133(7) Uani 1 1 d . . .
O51 O -0.4665(3) 0.3164(2) -0.43628(19) 0.0183(6) Uani 1 1 d . . .
N52 N -0.1452(3) 0.4765(2) -0.2287(2) 0.0147(7) Uani 1 1 d . . .
C53 C 0.0819(4) 0.7328(3) -0.0814(3) 0.0298(11) Uani 1 1 d . . .
H53A H 0.1603 0.7034 -0.0662 0.045 Uiso 1 1 calc R . .
H53B H 0.0621 0.7573 -0.0240 0.045 Uiso 1 1 calc R . .
H53C H 0.0982 0.7908 -0.1083 0.045 Uiso 1 1 calc R . .
C54 C -0.3144(5) 0.1963(3) -0.3346(3) 0.0264(10) Uani 1 1 d . . .
H54A H -0.3054 0.1770 -0.2755 0.040 Uiso 1 1 calc R . .
H54B H -0.2523 0.1687 -0.3620 0.040 Uiso 1 1 calc R . .
H54C H -0.4045 0.1677 -0.3787 0.040 Uiso 1 1 calc R . .
Cl60 Cl 0.13136(11) 0.11502(8) -0.14490(8) 0.0272(3) Uani 1 1 d . . .
O61 O 0.2510(3) 0.1516(3) -0.1601(2) 0.0468(9) Uani 1 1 d . . .
O62 O 0.1275(4) 0.1774(3) -0.0586(2) 0.0434(9) Uani 1 1 d . . .
O63 O 0.1245(4) 0.0098(3) -0.1403(3) 0.0475(10) Uani 1 1 d . . .
O64 O 0.0204(3) 0.1198(3) -0.2220(2) 0.0373(8) Uani 1 1 d . . .
N70 N 0.3304(4) 0.6487(3) 0.0705(3) 0.0365(10) Uani 1 1 d . . .
C71 C 0.4192(4) 0.6748(3) 0.1369(3) 0.0241(10) Uani 1 1 d . . .
C72 C 0.5353(5) 0.7060(5) 0.2204(4) 0.0503(16) Uani 1 1 d . . .
H72A H 0.5408 0.6507 0.2527 0.075 Uiso 1 1 calc R . .
H72B H 0.5302 0.7687 0.2625 0.075 Uiso 1 1 calc R . .
H72C H 0.6137 0.7196 0.2027 0.075 Uiso 1 1 calc R . .
N80 N 0.3648(5) -0.0694(4) 0.1646(3) 0.0453(12) Uani 1 1 d . . .
C81 C 0.2792(5) -0.0357(4) 0.1302(3) 0.0313(11) Uani 1 1 d . . .
C82 C 0.1706(5) 0.0081(4) 0.0844(4) 0.0465(14) Uani 1 1 d . . .
H82A H 0.1056 0.0045 0.1162 0.070 Uiso 1 1 calc R . .
H82B H 0.1290 -0.0311 0.0183 0.070 Uiso 1 1 calc R . .
H82C H 0.2040 0.0802 0.0878 0.070 Uiso 1 1 calc R . .
N90 N 0.0916(4) 0.6156(4) 0.4710(3) 0.0469(12) Uani 1 1 d . . .
C91 C 0.0759(4) 0.6525(4) 0.5389(4) 0.0326(11) Uani 1 1 d . . .
C92 C 0.0556(4) 0.6987(4) 0.6266(3) 0.0346(12) Uani 1 1 d . . .
H92A H 0.0530 0.7714 0.6307 0.052 Uiso 1 1 calc R . .
H92B H 0.1281 0.6938 0.6804 0.052 Uiso 1 1 calc R . .
H92C H -0.0279 0.6618 0.6272 0.052 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'
Cl Cl 0.1484 0.1585 '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
O100 Mn1 O21 94.83(11) . 2_464 ?
O100 Mn1 O31 92.78(11) . . ?
O21 Mn1 O31 171.52(11) 2_464 . ?
O100 Mn1 N12 158.26(11) . . ?
O21 Mn1 N12 83.54(12) 2_464 . ?
O31 Mn1 N12 90.77(12) . . ?
O100 Mn1 N10 86.93(11) . . ?
O21 Mn1 N10 88.63(11) 2_464 . ?
O31 Mn1 N10 95.53(11) . . ?
N12 Mn1 N10 71.38(12) . . ?
O100 Mn1 N2 131.10(12) . . ?
O21 Mn1 N2 91.80(11) 2_464 . ?
O31 Mn1 N2 80.35(11) . . ?
N12 Mn1 N2 70.63(12) . . ?
N10 Mn1 N2 141.70(12) . . ?
O100 Mn1 Mn3 35.90(8) . . ?
O21 Mn1 Mn3 109.79(8) 2_464 . ?
O31 Mn1 Mn3 78.62(7) . . ?
N12 Mn1 Mn3 124.76(9) . . ?
N10 Mn1 Mn3 56.33(8) . . ?
N2 Mn1 Mn3 153.89(9) . . ?
O110 Mn2 O100 71.73(9) . . ?
O110 Mn2 O51 157.07(10) . 2_464 ?
O100 Mn2 O51 94.62(9) . 2_464 ?
O110 Mn2 O100 106.74(10) . 2_464 ?
O100 Mn2 O100 84.30(10) . 2_464 ?
O51 Mn2 O100 89.58(9) 2_464 2_464 ?
O110 Mn2 N22 86.59(10) . . ?
O100 Mn2 N22 143.82(10) . . ?
O51 Mn2 N22 113.79(10) 2_464 . ?
O100 Mn2 N22 74.44(10) 2_464 . ?
O110 Mn2 N32 95.93(11) . . ?
O100 Mn2 N32 141.01(11) . . ?
O51 Mn2 N32 83.09(10) 2_464 . ?
O100 Mn2 N32 134.39(11) 2_464 . ?
N22 Mn2 N32 67.90(11) . . ?
O110 Mn2 N30 85.80(10) . . ?
O100 Mn2 N30 75.40(10) . . ?
O51 Mn2 N30 72.71(10) 2_464 . ?
O100 Mn2 N30 151.55(10) 2_464 . ?
N22 Mn2 N30 132.82(11) . . ?
N32 Mn2 N30 66.73(11) . . ?
O110 Mn2 Mn3 34.95(7) . . ?
O100 Mn2 Mn3 37.01(6) . . ?
O51 Mn2 Mn3 127.79(7) 2_464 . ?
O100 Mn2 Mn3 99.91(6) 2_464 . ?
N22 Mn2 Mn3 118.25(8) . . ?
N32 Mn2 Mn3 119.97(8) . . ?
N30 Mn2 Mn3 75.57(7) . . ?
O110 Mn3 O11 175.47(12) . . ?
O110 Mn3 O100 86.09(11) . . ?
O11 Mn3 O100 94.40(10) . . ?
O110 Mn3 N52 97.51(11) . . ?
O11 Mn3 N52 82.75(11) . . ?
O100 Mn3 N52 169.96(12) . . ?
O110 Mn3 N50 92.97(12) . . ?
O11 Mn3 N50 91.44(11) . . ?
O100 Mn3 N50 97.01(11) . . ?
N52 Mn3 N50 73.51(12) . . ?
O110 Mn3 N42 91.52(12) . . ?
O11 Mn3 N42 84.31(11) . . ?
O100 Mn3 N42 119.36(11) . . ?
N52 Mn3 N42 70.07(12) . . ?
N50 Mn3 N42 143.57(11) . . ?
O110 Mn3 Mn1 107.12(8) . . ?
O11 Mn3 Mn1 71.29(7) . . ?
O100 Mn3 Mn1 34.47(7) . . ?
N52 Mn3 Mn1 149.47(9) . . ?
N50 Mn3 Mn1 121.68(8) . . ?
N42 Mn3 Mn1 91.14(8) . . ?
O110 Mn3 Mn2 42.31(8) . . ?
O11 Mn3 Mn2 137.53(8) . . ?
O100 Mn3 Mn2 44.07(7) . . ?
N52 Mn3 Mn2 139.71(8) . . ?
N50 Mn3 Mn2 100.73(8) . . ?
N42 Mn3 Mn2 106.71(8) . . ?
Mn1 Mn3 Mn2 67.69(2) . . ?
Mn1 O100 Mn3 109.63(13) . . ?
Mn1 O100 Mn2 116.78(12) . . ?
Mn3 O100 Mn2 98.92(10) . . ?
Mn1 O100 Mn2 119.96(12) . 2_464 ?
Mn3 O100 Mn2 113.41(11) . 2_464 ?
Mn2 O100 Mn2 95.70(10) . 2_464 ?
Mn3 O110 Mn2 102.74(11) . . ?
C3 N2 O1 114.5(3) . . ?
C3 N2 Mn1 119.5(3) . . ?
O1 N2 Mn1 125.2(2) . . ?
N2 C3 C4 113.9(3) . . ?
N2 C3 C13 124.2(4) . . ?
C4 C3 C13 121.9(4) . . ?
N12 C4 C5 120.9(4) . . ?
N12 C4 C3 114.9(3) . . ?
C5 C4 C3 124.2(4) . . ?
C4 C5 C6 119.2(4) . . ?
C7 C6 C5 120.2(4) . . ?
C6 C7 C8 118.2(4) . . ?
N12 C8 C7 121.3(3) . . ?
N12 C8 C9 114.8(3) . . ?
C7 C8 C9 123.9(4) . . ?
N10 C9 C8 112.9(3) . . ?
N10 C9 C14 125.6(3) . . ?
C8 C9 C14 121.5(3) . . ?
C9 N10 O11 119.4(3) . . ?
C9 N10 Mn1 120.7(3) . . ?
O11 N10 Mn1 118.2(2) . . ?
N10 O11 Mn3 105.89(19) . . ?
C4 N12 C8 120.2(3) . . ?
C4 N12 Mn1 120.5(3) . . ?
C8 N12 Mn1 118.9(2) . . ?
N22 O21 Mn1 117.9(2) . 2_464 ?
C23 N22 O21 116.3(3) . . ?
C23 N22 Mn2 122.5(3) . . ?
O21 N22 Mn2 121.2(2) . . ?
N22 C23 C24 114.5(3) . . ?
N22 C23 C33 124.2(4) . . ?
C24 C23 C33 121.4(3) . . ?
N32 C24 C25 121.7(4) . . ?
N32 C24 C23 114.9(3) . . ?
C25 C24 C23 123.4(4) . . ?
C26 C25 C24 118.1(4) . . ?
C25 C26 C27 120.1(4) . . ?
C26 C27 C28 118.7(4) . . ?
N32 C28 C27 121.3(4) . . ?
N32 C28 C29 116.2(3) . . ?
C27 C28 C29 122.5(4) . . ?
N30 C29 C28 113.2(3) . . ?
N30 C29 C34 124.5(4) . . ?
C28 C29 C34 122.3(3) . . ?
C29 N30 O31 115.6(3) . . ?
C29 N30 Mn2 120.7(3) . . ?
O31 N30 Mn2 122.8(2) . . ?
N30 O31 Mn1 113.0(2) . . ?
C24 N32 C28 120.0(3) . . ?
C24 N32 Mn2 119.5(3) . . ?
C28 N32 Mn2 120.0(3) . . ?
C43 N42 O41 112.9(3) . . ?
C43 N42 Mn3 117.6(3) . . ?
O41 N42 Mn3 129.4(2) . . ?
N42 C43 C44 113.8(4) . . ?
N42 C43 C53 123.4(4) . . ?
C44 C43 C53 122.7(3) . . ?
N52 C44 C45 121.4(4) . . ?
N52 C44 C43 116.3(3) . . ?
C45 C44 C43 122.2(4) . . ?
C46 C45 C44 118.3(4) . . ?
C47 C46 C45 119.8(4) . . ?
C46 C47 C48 119.6(4) . . ?
N52 C48 C47 120.4(4) . . ?
N52 C48 C49 116.0(3) . . ?
C47 C48 C49 123.6(3) . . ?
N50 C49 C48 113.3(3) . . ?
N50 C49 C54 126.5(4) . . ?
C48 C49 C54 120.1(3) . . ?
C49 N50 O51 119.1(3) . . ?
C49 N50 Mn3 119.8(3) . . ?
O51 N50 Mn3 121.1(2) . . ?
N50 O51 Mn2 116.70(19) . 2_464 ?
C44 N52 C48 120.6(3) . . ?
C44 N52 Mn3 121.7(2) . . ?
C48 N52 Mn3 116.8(3) . . ?
O61 Cl60 O63 108.8(2) . . ?
O61 Cl60 O64 109.5(2) . . ?
O63 Cl60 O64 109.1(2) . . ?
O61 Cl60 O62 110.6(2) . . ?
O63 Cl60 O62 109.8(2) . . ?
O64 Cl60 O62 109.0(2) . . ?
N70 C71 C72 178.0(5) . . ?
N80 C81 C82 178.7(5) . . ?
N90 C91 C92 179.3(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 O100 1.876(2) . ?
Mn1 O21 1.889(3) 2_464 ?
Mn1 O31 1.938(3) . ?
Mn1 N12 2.163(3) . ?
Mn1 N10 2.215(3) . ?
Mn1 N2 2.281(3) . ?
Mn1 Mn3 3.1224(8) . ?
Mn2 O110 2.202(3) . ?
Mn2 O100 2.246(3) . ?
Mn2 O51 2.265(2) 2_464 ?
Mn2 O100 2.293(3) 2_464 ?
Mn2 N22 2.303(3) . ?
Mn2 N32 2.312(3) . ?
Mn2 N30 2.383(3) . ?
Mn2 Mn3 3.1903(9) . ?
Mn3 O110 1.874(3) . ?
Mn3 O11 1.925(3) . ?
Mn3 O100 1.944(2) . ?
Mn3 N52 2.149(3) . ?
Mn3 N50 2.170(3) . ?
Mn3 N42 2.365(3) . ?
O100 Mn2 2.293(3) 2_464 ?
O1 N2 1.372(4) . ?
N2 C3 1.284(5) . ?
C3 C4 1.477(6) . ?
C3 C13 1.491(5) . ?
C4 N12 1.348(5) . ?
C4 C5 1.382(5) . ?
C5 C6 1.385(6) . ?
C6 C7 1.383(5) . ?
C7 C8 1.393(5) . ?
C8 N12 1.354(5) . ?
C8 C9 1.486(5) . ?
C9 N10 1.282(5) . ?
C9 C14 1.500(5) . ?
N10 O11 1.359(4) . ?
O21 N22 1.366(4) . ?
O21 Mn1 1.889(3) 2_464 ?
N22 C23 1.286(5) . ?
C23 C24 1.478(5) . ?
C23 C33 1.488(5) . ?
C24 N32 1.339(5) . ?
C24 C25 1.399(5) . ?
C25 C26 1.379(6) . ?
C26 C27 1.386(6) . ?
C27 C28 1.392(5) . ?
C28 N32 1.342(5) . ?
C28 C29 1.481(5) . ?
C29 N30 1.291(5) . ?
C29 C34 1.484(6) . ?
N30 O31 1.389(4) . ?
O41 N42 1.386(4) . ?
N42 C43 1.288(5) . ?
C43 C44 1.478(5) . ?
C43 C53 1.494(6) . ?
C44 N52 1.341(5) . ?
C44 C45 1.396(5) . ?
C45 C46 1.390(6) . ?
C46 C47 1.378(6) . ?
C47 C48 1.392(5) . ?
C48 N52 1.348(5) . ?
C48 C49 1.478(6) . ?
C49 N50 1.297(5) . ?
C49 C54 1.489(5) . ?
N50 O51 1.358(4) . ?
O51 Mn2 2.265(2) 2_464 ?
Cl60 O61 1.435(3) . ?
Cl60 O63 1.436(3) . ?
Cl60 O64 1.437(3) . ?
Cl60 O62 1.441(3) . ?
N70 C71 1.126(5) . ?
C71 C72 1.442(6) . ?
N80 C81 1.133(6) . ?
C81 C82 1.455(7) . ?
N90 C91 1.141(6) . ?
C91 C92 1.467(7) . ?
