#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:32:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180226 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/12/7111285.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111285
loop_
_publ_author_name
'Milios, Constantinos J.'
'Kefalloniti, Elena'
'Raptopoulou, Catherine P.'
'Terzis, Aris'
'Vicente, Ramon'
'Lalioti, Nikolia'
'Escuer, Albert'
'Perlepes, Spyros P.'
_publ_section_title
;
 Octanuclearity and tetradecanuclearity in manganese chemistry: an
 octanuclear manganese(ii)/(iii) complex featuring the novel
 [Mn8(µ4- O)2(µ3-OH)2]14+ core and
 [Mn10IIMn4IIIO4(O2CMe)20{(2-py)2C(OH)O}4] (2-py = 2-pyridyl)
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              819
_journal_paper_doi               10.1039/b300986f
_journal_year                    2003
_chemical_formula_sum            'C122 H96 Cl8 Mn8 N8 O28'
_chemical_formula_weight         2845.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 136.09(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.889(8)
_cell_length_b                   16.543(4)
_cell_length_c                   33.206(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      27
_cell_measurement_theta_min      11
_cell_volume                     12530(6)
_computing_cell_refinement
'Program LEAST (UCLA Crystal.package, C.E.Strouse 1994)'
_computing_data_collection
'Program COLLECT (UCLA Crystal.package, C.E.Strouse 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Crystal.package, C.E.Strouse 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'P21 Nicolet upgraded by Crystal Logic'
_diffrn_measurement_method       'theta-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            6602
_diffrn_reflns_theta_max         51.51
_diffrn_reflns_theta_min         3.84
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.544
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      1.49
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             5776
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         6185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_obs          0.0650
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1083P)²+56.8579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2252
_refine_ls_wR_factor_obs         0.1643
_reflns_number_observed          4495
_reflns_number_total             6462
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b300986fsup1.cif
_cod_data_source_block           pekm715b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1083P)^2^+56.8579P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1083P)^2^+56.8579P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        12530(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7111285
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn -0.07825(5) 0.31287(7) -0.38810(5) 0.0522(4) Uani 1 d .
Mn2 Mn -0.01172(5) 0.48592(8) -0.32730(5) 0.0541(4) Uani 1 d .
Mn3 Mn -0.01410(6) 0.41816(8) -0.42463(5) 0.0568(4) Uani 1 d .
Mn4 Mn -0.05804(5) 0.36188(7) -0.27812(5) 0.0504(4) Uani 1 d .
O21 O -0.0183(2) 0.3657(3) -0.2991(2) 0.0487(12) Uani 1 d .
O22 O -0.0653(2) 0.4141(3) -0.4053(2) 0.0523(13) Uani 1 d .
O1 O -0.0321(3) 0.2521(3) -0.3915(2) 0.0650(15) Uani 1 d .
N1 N 0.0298(3) 0.3572(4) -0.4465(3) 0.061(2) Uani 1 d .
N2 N -0.0102(3) 0.2861(4) -0.4098(3) 0.056(2) Uani 1 d .
O11 O -0.1332(2) 0.3878(3) -0.3556(2) 0.0605(14) Uani 1 d .
N11 N -0.1618(3) 0.3039(4) -0.4863(3) 0.059(2) Uani 1 d .
N12 N -0.1444(3) 0.3616(4) -0.4013(3) 0.054(2) Uani 1 d .
O31 O -0.0003(3) 0.5794(4) -0.3606(3) 0.076(2) Uani 1 d .
O32 O 0.0189(3) 0.5335(4) -0.4089(3) 0.074(2) Uani 1 d .
O41 O -0.0887(2) 0.2101(3) -0.3693(2) 0.0609(14) Uani 1 d .
O42 O -0.0694(2) 0.2322(3) -0.2899(2) 0.0639(15) Uani 1 d .
O51 O 0.0570(2) 0.4995(3) -0.2352(2) 0.0592(14) Uani 1 d .
O52 O 0.0707(2) 0.5575(3) -0.1658(2) 0.066(2) Uani 1 d .
O61 O 0.0554(2) 0.4220(3) -0.3205(2) 0.0588(14) Uani 1 d .
O62 O 0.1008(2) 0.3483(3) -0.2418(2) 0.0611(14) Uani 1 d .
O71 O -0.0933(3) 0.4337(4) -0.5148(3) 0.072(2) Uani 1 d .
C1 C 0.0540(4) 0.3943(6) -0.4608(4) 0.068(2) Uani 1 d .
H1 H 0.0514(4) 0.4503(6) -0.4643(4) 0.076(14) Uiso 1 calc R
C2 C 0.0826(5) 0.3536(6) -0.4704(5) 0.086(3) Uani 1 d .
H2 H 0.0985(5) 0.3817(6) -0.4807(5) 0.076(14) Uiso 1 calc R
C3 C 0.0874(5) 0.2716(6) -0.4649(5) 0.089(3) Uani 1 d .
H3 H 0.1069(5) 0.2431(6) -0.4710(5) 0.076(14) Uiso 1 calc R
C4 C 0.0632(4) 0.2319(6) -0.4504(4) 0.080(3) Uani 1 d .
H4 H 0.0663(4) 0.1759(6) -0.4464(4) 0.076(14) Uiso 1 calc R
C5 C 0.0335(4) 0.2758(5) -0.4416(4) 0.066(2) Uani 1 d .
C6 C 0.0087(4) 0.2364(5) -0.4237(3) 0.059(2) Uani 1 d .
C7 C 0.0041(4) 0.1475(5) -0.4235(4) 0.067(2) Uani 1 d .
C8 C -0.0281(5) 0.1047(7) -0.4747(5) 0.092(3) Uani 1 d .
H8 H -0.0463(5) 0.1319(7) -0.5087(5) 0.138(22) Uiso 1 calc R
C9 C -0.0335(6) 0.0203(8) -0.4753(7) 0.111(4) Uani 1 d .
H9 H -0.0560(6) -0.0081(8) -0.5099(7) 0.138(22) Uiso 1 calc R
C10 C -0.0054(7) -0.0198(8) -0.4250(8) 0.126(5) Uani 1 d .
H10 H -0.0078(7) -0.0757(8) -0.4243(8) 0.138(22) Uiso 1 calc R
C11 C 0.0248(9) 0.0231(9) -0.3780(8) 0.166(8) Uani 1 d .
H11 H 0.0443(9) -0.0044(9) -0.3437(8) 0.138(22) Uiso 1 calc R
C12 C 0.0304(7) 0.1065(7) -0.3750(6) 0.123(5) Uani 1 d .
H12 H 0.0520(7) 0.1334(7) -0.3400(6) 0.138(22) Uiso 1 calc R
C21 C -0.1686(4) 0.2739(5) -0.5267(4) 0.073(3) Uani 1 d .
H21 H -0.1369(4) 0.2474(5) -0.5157(4) 0.074(13) Uiso 1 calc R
C22 C -0.2203(5) 0.2785(7) -0.5855(4) 0.090(3) Uani 1 d .
H22 H -0.2232(5) 0.2569(7) -0.6134(4) 0.074(13) Uiso 1 calc R
C23 C -0.2668(5) 0.3162(8) -0.6007(4) 0.100(4) Uani 1 d .
H23 H -0.3030(5) 0.3179(8) -0.6394(4) 0.074(13) Uiso 1 calc R
C24 C -0.2599(4) 0.3518(7) -0.5581(4) 0.080(3) Uani 1 d .
H24 H -0.2905(4) 0.3803(7) -0.5681(4) 0.074(13) Uiso 1 calc R
C25 C -0.2067(4) 0.3441(5) -0.5008(3) 0.060(2) Uani 1 d .
C26 C -0.1954(3) 0.3777(5) -0.4524(3) 0.059(2) Uani 1 d .
C27 C -0.2393(4) 0.4287(5) -0.4628(3) 0.067(2) Uani 1 d .
C28 C -0.2926(5) 0.4000(8) -0.4883(5) 0.101(4) Uani 1 d .
H28 H -0.3023(5) 0.3463(8) -0.5001(5) 0.141(22) Uiso 1 calc R
C29 C -0.3328(6) 0.4495(10) -0.4969(7) 0.122(5) Uani 1 d .
H29 H -0.3679(6) 0.4288(10) -0.5122(7) 0.141(22) Uiso 1 calc R
C30 C -0.3188(7) 0.5297(12) -0.4822(6) 0.140(6) Uani 1 d .
H30 H -0.3454(7) 0.5637(12) -0.4884(6) 0.141(22) Uiso 1 calc R
C31 C -0.2693(7) 0.5594(9) -0.4597(8) 0.174(9) Uani 1 d .
H31 H -0.2615(7) 0.6143(9) -0.4516(8) 0.141(22) Uiso 1 calc R
C32 C -0.2277(5) 0.5081(7) -0.4479(6) 0.127(5) Uani 1 d .
H32 H -0.1915(5) 0.5290(7) -0.4295(6) 0.141(22) Uiso 1 calc R
C41 C 0.0208(4) 0.5873(6) -0.3804(4) 0.071(2) Uani 1 d .
C42 C 0.0496(4) 0.6657(5) -0.3710(4) 0.073(3) Uani 1 d .
C43 C 0.0716(5) 0.6777(7) -0.3937(5) 0.096(3) Uani 1 d .
H43 H 0.0675(5) 0.6383(7) -0.4164(5) 0.153(24) Uiso 1 calc R
C44 C 0.1004(6) 0.7510(9) -0.3814(8) 0.142(6) Uani 1 d .
H44 H 0.1161(6) 0.7605(9) -0.3956(8) 0.153(24) Uiso 1 calc R
C45 C 0.1050(8) 0.8080(9) -0.3486(8) 0.148(7) Uani 1 d .
H45 H 0.1226(8) 0.8572(9) -0.3421(8) 0.153(24) Uiso 1 calc R
C46 C 0.0850(8) 0.7954(9) -0.3254(7) 0.144(6) Uani 1 d .
H46 H 0.0902(8) 0.8344(9) -0.3018(7) 0.153(24) Uiso 1 calc R
C47 C 0.0569(6) 0.7244(7) -0.3370(6) 0.108(4) Uani 1 d .
H47 H 0.0423(6) 0.7157(7) -0.3216(6) 0.153(24) Uiso 1 calc R
C51 C -0.0791(3) 0.1879(5) -0.3261(4) 0.057(2) Uani 1 d .
C52 C -0.0801(3) 0.0978(5) -0.3200(4) 0.065(2) Uani 1 d .
C53 C -0.0715(5) 0.0668(6) -0.2766(5) 0.092(3) Uani 1 d .
H53 H -0.0661(5) 0.1013(6) -0.2510(5) 0.184(31) Uiso 1 calc R
C54 C -0.0707(7) -0.0150(10) -0.2703(7) 0.136(5) Uani 1 d .
H54 H -0.0638(7) -0.0361(10) -0.2398(7) 0.184(31) Uiso 1 calc R
C55 C -0.0804(8) -0.0664(10) -0.3096(9) 0.168(8) Uani 1 d .
H55 H -0.0812(8) -0.1220(10) -0.3062(9) 0.184(31) Uiso 1 calc R
C56 C -0.0883(7) -0.0363(8) -0.3520(7) 0.149(7) Uani 1 d .
H56 H -0.0942(7) -0.0716(8) -0.3777(7) 0.184(31) Uiso 1 calc R
C57 C -0.0881(6) 0.0469(6) -0.3591(5) 0.112(4) Uani 1 d .
H57 H -0.0929(6) 0.0677(6) -0.3884(5) 0.184(31) Uiso 1 calc R
C61 C 0.0787(3) 0.5531(5) -0.1975(4) 0.059(2) Uani 1 d .
C62 C 0.1175(4) 0.6138(5) -0.1893(4) 0.065(2) Uani 1 d .
C63 C 0.1303(5) 0.6861(6) -0.1614(5) 0.096(3) Uani 1 d .
H63 H 0.1136(5) 0.6980(6) -0.1484(5) 0.119(19) Uiso 1 calc R
C64 C 0.1685(6) 0.7419(8) -0.1525(6) 0.125(5) Uani 1 d .
H64 H 0.1781(6) 0.7897(8) -0.1325(6) 0.119(19) Uiso 1 calc R
C65 C 0.1911(6) 0.7261(9) -0.1727(7) 0.122(5) Uani 1 d .
H65 H 0.2163(6) 0.7632(9) -0.1667(7) 0.119(19) Uiso 1 calc R
C66 C 0.1776(6) 0.6567(9) -0.2020(7) 0.129(5) Uani 1 d .
H66 H 0.1930(6) 0.6467(9) -0.2164(7) 0.119(19) Uiso 1 calc R
C67 C 0.1405(5) 0.6001(7) -0.2105(5) 0.087(3) Uani 1 d .
H67 H 0.1312(5) 0.5526(7) -0.2307(5) 0.119(19) Uiso 1 calc R
C71 C 0.0936(3) 0.3715(5) -0.2825(3) 0.055(2) Uani 1 d .
C72 C 0.1349(3) 0.3377(5) -0.2834(3) 0.062(2) Uani 1 d .
C73 C 0.1624(5) 0.2644(7) -0.2558(5) 0.096(3) Uani 1 d .
H73 H 0.1547(5) 0.2366(7) -0.2375(5) 0.126(19) Uiso 1 calc R
C74 C 0.2017(7) 0.2333(9) -0.2560(6) 0.134(5) Uani 1 d .
H74 H 0.2211(7) 0.1848(9) -0.2373(6) 0.126(19) Uiso 1 calc R
C75 C 0.2112(6) 0.2746(10) -0.2840(6) 0.122(5) Uani 1 d .
H75 H 0.2373(6) 0.2531(10) -0.2841(6) 0.126(19) Uiso 1 calc R
C76 C 0.1844(5) 0.3459(8) -0.3118(5) 0.094(3) Uani 1 d .
H76 H 0.1919(5) 0.3727(8) -0.3305(5) 0.126(19) Uiso 1 calc R
C77 C 0.1457(4) 0.3774(6) -0.3117(4) 0.074(3) Uani 1 d .
H77 H 0.1267(4) 0.4259(6) -0.3307(4) 0.126(19) Uiso 1 calc R
O72 O -0.1470(3) 0.4897(4) -0.5038(3) 0.084(2) Uani 1 d .
C81 C -0.1389(4) 0.4673(6) -0.5336(4) 0.069(2) Uani 1 d .
C82 C -0.1887(4) 0.4792(6) -0.5989(4) 0.073(3) Uani 1 d .
C83 C -0.2399(5) 0.5172(7) -0.6228(5) 0.106(4) Uani 1 d .
H83 H -0.2435(5) 0.5364(7) -0.5992(5) 0.078(13) Uiso 1 calc R
C84 C -0.2852(6) 0.5259(10) -0.6824(6) 0.139(6) Uani 1 d .
H84 H -0.3200(6) 0.5501(10) -0.6987(6) 0.078(13) Uiso 1 calc R
C85 C -0.2806(6) 0.5006(9) -0.7174(5) 0.120(5) Uani 1 d .
H85 H -0.3115(6) 0.5086(9) -0.7573(5) 0.078(13) Uiso 1 calc R
C86 C -0.2299(6) 0.4625(8) -0.6941(5) 0.109(4) Uani 1 d .
H86 H -0.2268(6) 0.4431(8) -0.7181(5) 0.078(13) Uiso 1 calc R
C87 C -0.1840(5) 0.4539(7) -0.6345(5) 0.094(3) Uani 1 d .
H87 H -0.1492(5) 0.4305(7) -0.6183(5) 0.078(13) Uiso 1 calc R
C91 C 0.2711(8) 0.4823(14) -0.1568(9) 0.211(10) Uani 1 d .
H91A H 0.2608(8) 0.4914(14) -0.1362(9) 0.300 Uiso 1 calc R
H91B H 0.2353(8) 0.4808(14) -0.1981(9) 0.300 Uiso 1 calc R
Cl1 Cl 0.3185(3) 0.5651(4) -0.1411(3) 0.239(3) Uani 1 d .
Cl2 Cl 0.3045(4) 0.4002(4) -0.1373(4) 0.270(4) Uani 1 d .
C92 C 0.1358(10) 0.6725(11) -0.0451(8) 0.174(8) Uani 1 d .
H92A H 0.1173(10) 0.6380(11) -0.0384(8) 0.300 Uiso 1 calc R
H92B H 0.1355(10) 0.6446(11) -0.0710(8) 0.300 Uiso 1 calc R
Cl3 Cl 0.0973(4) 0.7653(4) -0.0765(3) 0.236(3) Uani 1 d .
Cl4 Cl 0.1995(4) 0.6914(5) 0.0131(4) 0.382(7) Uani 1 d .
HO22 H -0.0931(37) 0.4476(52) -0.4305(37) 0.066(27) Uiso 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
O1 Mn1 O22 95.0(2) . .
O1 Mn1 O41 83.6(2) . .
O22 Mn1 O41 178.2(3) . .
O1 Mn1 N12 166.1(2) . .
O22 Mn1 N12 91.2(2) . .
O41 Mn1 N12 90.4(2) . .
O1 Mn1 O21 107.8(2) . .
O22 Mn1 O21 83.0(2) . .
O41 Mn1 O21 96.3(2) . .
N12 Mn1 O21 85.3(2) . .
O1 Mn1 N11 94.1(2) . .
O22 Mn1 N11 85.9(2) . .
O41 Mn1 N11 95.3(2) . .
N12 Mn1 N11 73.9(2) . .
O21 Mn1 N11 156.2(2) . .
O31 Mn2 O51 105.8(2) . .
O31 Mn2 O52 91.7(2) . 6
O51 Mn2 O52 92.1(2) . 6
O31 Mn2 O22 94.3(2) . .
O51 Mn2 O22 152.2(2) . .
O52 Mn2 O22 106.4(2) 6 .
O31 Mn2 O21 166.8(2) . .
O51 Mn2 O21 79.5(2) . .
O52 Mn2 O21 100.3(2) 6 .
O22 Mn2 O21 77.0(2) . .
O31 Mn2 O61 82.3(2) . .
O51 Mn2 O61 87.5(2) . .
O52 Mn2 O61 173.7(2) 6 .
O22 Mn2 O61 76.2(2) . .
O21 Mn2 O61 85.8(2) . .
O31 Mn2 Mn4 142.9(2) . 6
O51 Mn2 Mn4 46.55(15) . 6
O52 Mn2 Mn4 110.7(2) 6 6
O22 Mn2 Mn4 106.45(15) . 6
O21 Mn2 Mn4 36.02(11) . 6
O61 Mn2 Mn4 73.52(14) . 6
O32 Mn3 O71 97.5(2) . .
O32 Mn3 O22 109.2(2) . .
O71 Mn3 O22 89.8(2) . .
O32 Mn3 N2 156.2(2) . .
O71 Mn3 N2 104.2(2) . .
O22 Mn3 N2 80.8(2) . .
O32 Mn3 N1 98.7(3) . .
O71 Mn3 N1 91.1(2) . .
O22 Mn3 N1 151.7(2) . .
N2 Mn3 N1 71.7(2) . .
O32 Mn3 O61 80.3(2) . .
O71 Mn3 O61 161.0(2) . .
O22 Mn3 O61 73.5(2) . .
N2 Mn3 O61 82.2(2) . .
N1 Mn3 O61 107.9(2) . .
O21 Mn4 O21 84.4(2) . 6
O21 Mn4 O11 93.6(2) . .
O21 Mn4 O11 165.2(2) 6 .
O21 Mn4 O62 175.2(2) . 6
O21 Mn4 O62 97.0(2) 6 6
O11 Mn4 O62 86.2(2) . 6
O21 Mn4 O42 92.4(2) . .
O21 Mn4 O42 99.5(2) 6 .
O11 Mn4 O42 95.2(2) . .
O62 Mn4 O42 82.8(2) 6 .
O21 Mn4 O51 96.9(2) . 6
O21 Mn4 O51 83.5(2) 6 6
O11 Mn4 O51 82.2(2) . 6
O62 Mn4 O51 87.9(2) 6 6
O42 Mn4 O51 170.5(2) . 6
O21 Mn4 Mn4 42.61(14) . 6
O21 Mn4 Mn4 41.90(15) 6 6
O11 Mn4 Mn4 135.2(2) . 6
O62 Mn4 Mn4 138.3(2) 6 6
O42 Mn4 Mn4 95.5(2) . 6
O51 Mn4 Mn4 92.71(13) 6 6
O21 Mn4 Mn2 104.08(15) . 6
O21 Mn4 Mn2 44.79(15) 6 6
O11 Mn4 Mn2 122.4(2) . 6
O62 Mn4 Mn2 80.0(2) 6 6
O42 Mn4 Mn2 137.0(2) . 6
O51 Mn4 Mn2 42.01(13) 6 6
Mn4 Mn4 Mn2 73.13(4) 6 6
Mn4 O21 Mn4 95.5(2) . 6
Mn4 O21 Mn1 106.9(2) . .
Mn4 O21 Mn1 145.2(3) 6 .
Mn4 O21 Mn2 118.8(2) . .
Mn4 O21 Mn2 99.2(2) 6 .
Mn1 O21 Mn2 93.0(2) . .
Mn1 O22 Mn2 106.8(2) . .
Mn1 O22 Mn3 119.7(3) . .
Mn2 O22 Mn3 101.5(2) . .
N2 O1 Mn1 121.0(4) . .
C1 N1 C5 118.6(8) . .
C1 N1 Mn3 126.1(6) . .
C5 N1 Mn3 115.2(6) . .
C6 N2 O1 116.2(7) . .
C6 N2 Mn3 120.7(5) . .
O1 N2 Mn3 122.9(5) . .
N12 O11 Mn4 118.4(4) . .
C21 N11 C25 119.4(8) . .
C21 N11 Mn1 129.4(6) . .
C25 N11 Mn1 110.8(5) . .
C26 N12 O11 117.2(7) . .
C26 N12 Mn1 122.4(6) . .
O11 N12 Mn1 119.9(4) . .
C41 O31 Mn2 136.9(6) . .
C41 O32 Mn3 124.8(6) . .
C51 O41 Mn1 131.3(5) . .
C51 O42 Mn4 130.8(5) . .
C61 O51 Mn2 139.3(5) . .
C61 O51 Mn4 125.8(5) . 6
Mn2 O51 Mn4 91.4(2) . 6
C61 O52 Mn2 126.8(5) . 6
C71 O61 Mn2 126.6(5) . .
C71 O61 Mn3 130.6(5) . .
Mn2 O61 Mn3 91.1(2) . .
C71 O62 Mn4 135.0(5) . 6
C81 O71 Mn3 124.0(6) . .
N1 C1 C2 122.8(9) . .
C3 C2 C1 119.4(9) . .
C4 C3 C2 119.2(9) . .
C3 C4 C5 119.7(9) . .
N1 C5 C4 120.2(8) . .
N1 C5 C6 117.8(8) . .
C4 C5 C6 121.9(8) . .
N2 C6 C5 114.3(7) . .
N2 C6 C7 123.5(8) . .
C5 C6 C7 122.2(8) . .
C12 C7 C8 118.5(10) . .
C12 C7 C6 121.9(9) . .
C8 C7 C6 119.6(9) . .
C7 C8 C9 120.2(11) . .
C10 C9 C8 119.8(12) . .
C11 C10 C9 117.5(13) . .
C10 C11 C12 125.2(15) . .
C7 C12 C11 118.7(13) . .
N11 C21 C22 124.2(10) . .
C23 C22 C21 117.0(9) . .
C22 C23 C24 119.8(9) . .
C25 C24 C23 118.7(10) . .
N11 C25 C24 120.7(8) . .
N11 C25 C26 116.4(7) . .
C24 C25 C26 122.9(8) . .
N12 C26 C25 115.2(7) . .
N12 C26 C27 123.3(7) . .
C25 C26 C27 121.5(7) . .
C32 C27 C28 117.3(10) . .
C32 C27 C26 119.7(9) . .
C28 C27 C26 123.0(9) . .
C27 C28 C29 121.6(12) . .
C30 C29 C28 118.0(13) . .
C31 C30 C29 121.8(14) . .
C30 C31 C32 119.8(14) . .
C27 C32 C31 121.4(12) . .
O31 C41 O32 124.5(9) . .
O31 C41 C42 119.0(9) . .
O32 C41 C42 116.4(9) . .
C47 C42 C43 119.8(10) . .
C47 C42 C41 119.4(10) . .
C43 C42 C41 120.7(10) . .
C42 C43 C44 118.1(13) . .
C45 C44 C43 119.6(15) . .
C46 C45 C44 122.2(15) . .
C45 C46 C47 118.9(16) . .
C46 C47 C42 121.4(13) . .
O42 C51 O41 126.9(8) . .
O42 C51 C52 118.1(8) . .
O41 C51 C52 115.0(8) . .
C53 C52 C57 121.0(10) . .
C53 C52 C51 120.7(9) . .
C57 C52 C51 118.3(9) . .
C52 C53 C54 120.3(13) . .
C53 C54 C55 119.7(14) . .
C56 C55 C54 120.3(14) . .
C55 C56 C57 121.7(15) . .
C56 C57 C52 117.0(13) . .
O51 C61 O52 124.4(8) . .
O51 C61 C62 117.1(8) . .
O52 C61 C62 118.5(7) . .
C67 C62 C63 118.4(9) . .
C67 C62 C61 120.8(8) . .
C63 C62 C61 120.8(9) . .
C62 C63 C64 120.1(12) . .
C65 C64 C63 120.1(13) . .
C64 C65 C66 120.6(13) . .
C65 C66 C67 120.2(13) . .
C62 C67 C66 120.6(11) . .
O62 C71 O61 124.2(7) . .
O62 C71 C72 116.1(7) . .
O61 C71 C72 119.7(7) . .
C77 C72 C73 119.9(9) . .
C77 C72 C71 121.2(8) . .
C73 C72 C71 118.9(8) . .
C72 C73 C74 118.9(11) . .
C75 C74 C73 119.2(12) . .
C74 C75 C76 122.9(11) . .
C75 C76 C77 118.4(11) . .
C76 C77 C72 120.7(10) . .
O72 C81 O71 126.3(8) . .
O72 C81 C82 117.6(9) . .
O71 C81 C82 116.1(9) . .
C87 C82 C83 119.4(10) . .
C87 C82 C81 121.2(9) . .
C83 C82 C81 119.4(10) . .
C84 C83 C82 118.5(13) . .
C85 C84 C83 121.9(14) . .
C84 C85 C86 120.1(12) . .
C87 C86 C85 118.6(12) . .
C82 C87 C86 121.4(12) . .
Cl2 C91 Cl1 109.3(11) . .
Cl4 C92 Cl3 108.1(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.891(6) .
Mn1 O22 1.913(5) .
Mn1 O41 1.925(5) .
Mn1 N12 2.050(7) .
Mn1 O21 2.235(5) .
Mn1 N11 2.301(6) .
Mn2 O31 2.087(6) .
Mn2 O51 2.133(5) .
Mn2 O52 2.140(6) 6
Mn2 O22 2.155(5) .
Mn2 O21 2.274(5) .
Mn2 O61 2.308(6) .
Mn2 Mn4 3.187(2) 6
Mn3 O32 2.067(6) .
Mn3 O71 2.139(6) .
Mn3 O22 2.195(5) .
Mn3 N2 2.223(7) .
Mn3 N1 2.269(7) .
Mn3 O61 2.408(5) .
Mn4 O21 1.872(5) .
Mn4 O21 1.898(5) 6
Mn4 O11 1.937(5) .
Mn4 O62 1.951(5) 6
Mn4 O42 2.164(6) .
Mn4 O51 2.315(6) 6
Mn4 Mn4 2.791(3) 6
Mn4 Mn2 3.187(2) 6
O21 Mn4 1.898(4) 6
O1 N2 1.355(8) .
N1 C1 1.333(11) .
N1 C5 1.351(11) .
N2 C6 1.298(10) .
O11 N12 1.348(7) .
N11 C21 1.288(10) .
N11 C25 1.353(10) .
N12 C26 1.290(10) .
O31 C41 1.258(11) .
O32 C41 1.270(11) .
O41 C51 1.280(9) .
O42 C51 1.237(10) .
O51 C61 1.255(9) .
O51 Mn4 2.315(6) 6
O52 C61 1.257(10) .
O52 Mn2 2.140(6) 6
O61 C71 1.257(9) .
O62 C71 1.255(9) .
O62 Mn4 1.951(5) 6
O71 C81 1.264(11) .
C1 C2 1.368(12) .
C2 C3 1.363(14) .
C3 C4 1.357(13) .
C4 C5 1.409(12) .
C5 C6 1.463(12) .
C6 C7 1.479(12) .
C7 C12 1.341(14) .
C7 C8 1.384(13) .
C8 C9 1.41(2) .
C9 C10 1.36(2) .
C10 C11 1.30(2) .
C11 C12 1.39(2) .
C21 C22 1.389(13) .
C22 C23 1.368(14) .
C23 C24 1.390(13) .
C24 C25 1.380(12) .
C25 C26 1.473(11) .
C26 C27 1.483(12) .
C27 C32 1.358(14) .
C27 C28 1.371(13) .
C28 C29 1.40(2) .
C29 C30 1.37(2) .
C30 C31 1.31(2) .
C31 C32 1.40(2) .
C41 C42 1.501(13) .
C42 C47 1.373(14) .
C42 C43 1.385(14) .
C43 C44 1.41(2) .
C44 C45 1.36(2) .
C45 C46 1.34(2) .
C46 C47 1.37(2) .
C51 C52 1.509(12) .
C52 C53 1.353(13) .
C52 C57 1.405(14) .
C53 C54 1.37(2) .
C54 C55 1.39(2) .
C55 C56 1.33(2) .
C56 C57 1.40(2) .
C61 C62 1.488(12) .
C62 C67 1.370(13) .
C62 C63 1.381(13) .
C63 C64 1.41(2) .
C64 C65 1.34(2) .
C65 C66 1.36(2) .
C66 C67 1.40(2) .
C71 C72 1.489(11) .
C72 C77 1.384(12) .
C72 C73 1.391(13) .
C73 C74 1.40(2) .
C74 C75 1.36(2) .
C75 C76 1.36(2) .
C76 C77 1.379(13) .
O72 C81 1.253(11) .
C81 C82 1.518(12) .
C82 C87 1.363(14) .
C82 C83 1.393(14) .
C83 C84 1.38(2) .
C84 C85 1.34(2) .
C85 C86 1.38(2) .
C86 C87 1.384(14) .
C91 Cl2 1.56(2) .
C91 Cl1 1.84(2) .
C92 Cl4 1.55(2) .
C92 Cl3 1.77(2) .
