#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:44:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179391 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/88/4328821.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_4328821
loop_
_publ_author_name
'Paramita Kar'
'Ritesh Haldar'
'Carlos J. Gómez-García'
'Ashutosh Ghosh'
_publ_section_title
;
 Antiferromagnetic Porous Metal-Organic Framework Containing Mixed-Valence
 [MnII4MnIII2(μ4-O)2]10+ Units with Catecholase Activity and Selective
 Gas Adsorption
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4265
_journal_page_last               4273
_journal_paper_doi               10.1021/ic2027362
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C44 H39 Mn3 N2 O11'
_chemical_formula_weight         936.59
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.0650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.701(4)
_cell_length_b                   12.9196(14)
_cell_length_c                   25.356(5)
_cell_measurement_reflns_used    20397
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      1.56
_cell_volume                     8571(2)
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20397
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.9549
_exptl_absorpt_correction_T_min  0.9044
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7610
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
_refine_ls_weighting_details 
  w=1/[σ²(Fo²)+(0.0875P)²+6.4295P] where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1705
_reflns_number_gt                4364
_reflns_number_total             7610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2027362_si_002.cif
_cod_data_source_block           1
_cod_database_code               4328821
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_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 0.0000 0.24890(8) 0.2500 0.0306(3) Uani 1 2 d S . .
Mn2 Mn 0.0000 0.03068(8) 0.2500 0.0325(3) Uani 1 2 d S . .
Mn3 Mn 0.11587(3) 0.17788(6) 0.34506(4) 0.0362(2) Uani 1 1 d . . .
Mn4 Mn 0.02359(3) 0.10811(6) 0.15556(4) 0.0365(2) Uani 1 1 d . . .
O1 O 0.03699(11) 0.1406(2) 0.25115(15) 0.0292(7) Uani 1 1 d . . .
N11 N 0.00731(17) 0.0412(4) 0.0568(2) 0.0468(12) Uani 1 1 d . . .
C12 C 0.0280(4) -0.0448(7) 0.0594(4) 0.116(4) Uani 1 1 d . . .
H12 H 0.0489 -0.0811 0.1013 0.140 Uiso 1 1 calc R . .
C13 C -0.0205(3) 0.0846(6) -0.0027(4) 0.101(3) Uani 1 1 d . . .
H13 H -0.0366 0.1464 -0.0085 0.121 Uiso 1 1 calc R . .
C22 C 0.2272(2) 0.1723(4) 0.5037(3) 0.0467(14) Uani 1 1 d . . .
H22 H 0.2125 0.1168 0.5082 0.056 Uiso 1 1 calc R . .
C23 C 0.2225(2) 0.3035(5) 0.4413(3) 0.0507(15) Uani 1 1 d . . .
H23 H 0.2044 0.3429 0.4006 0.061 Uiso 1 1 calc R . .
N21 N 0.19892(15) 0.2258(3) 0.4442(2) 0.0414(11) Uani 1 1 d . . .
O31 O 0.09266(14) 0.1705(3) 0.19130(19) 0.0526(10) Uani 1 1 d . . .
O33 O 0.14846(13) 0.1221(3) 0.30301(19) 0.0513(10) Uani 1 1 d . . .
C32 C 0.1366(2) 0.1526(4) 0.2470(3) 0.0465(14) Uani 1 1 d . . .
C34 C 0.1798(3) 0.1658(5) 0.2461(4) 0.076(2) Uani 1 1 d . . .
H34A H 0.2116 0.1738 0.2938 0.091 Uiso 1 1 calc R . .
H34B H 0.1823 0.1032 0.2274 0.091 Uiso 1 1 calc R . .
C35 C 0.1733(2) 0.2560(6) 0.2039(4) 0.0618(18) Uani 1 1 d . . .
C36 C 0.1679(3) 0.2431(8) 0.1458(5) 0.101(3) Uani 1 1 d . . .
H36 H 0.1679 0.1767 0.1315 0.121 Uiso 1 1 calc R . .
C37 C 0.1624(5) 0.3274(13) 0.1082(6) 0.143(5) Uani 1 1 d . . .
H37 H 0.1601 0.3182 0.0699 0.172 Uiso 1 1 calc R . .
C38 C 0.1604(4) 0.4214(11) 0.1268(7) 0.131(5) Uani 1 1 d . . .
H38 H 0.1552 0.4780 0.1001 0.157 Uiso 1 1 calc R . .
C39 C 0.1657(4) 0.4357(7) 0.1822(7) 0.125(4) Uani 1 1 d . . .
H39 H 0.1648 0.5025 0.1951 0.151 Uiso 1 1 calc R . .
C40 C 0.1724(4) 0.3530(6) 0.2215(5) 0.096(3) Uani 1 1 d . . .
H40 H 0.1765 0.3646 0.2611 0.115 Uiso 1 1 calc R . .
O41 O -0.06792(12) 0.2610(3) 0.13257(17) 0.0396(9) Uani 1 1 d . . .
O43 O -0.02880(14) 0.2265(3) 0.09107(19) 0.0512(10) Uani 1 1 d . . .
C42 C -0.0632(2) 0.2681(4) 0.0873(3) 0.0434(14) Uani 1 1 d . . .
C44 C -0.1016(3) 0.3282(7) 0.0214(4) 0.101(3) Uani 1 1 d . . .
H44A H -0.0829 0.3699 0.0130 0.122 Uiso 1 1 calc R . .
H44B H -0.1216 0.2787 -0.0166 0.122 Uiso 1 1 calc R . .
C45 C -0.1384(2) 0.3983(6) 0.0158(3) 0.0604(18) Uani 1 1 d . . .
C46 C -0.1228(3) 0.4726(6) 0.0644(4) 0.079(2) Uani 1 1 d . . .
H46 H -0.0884 0.4784 0.1040 0.095 Uiso 1 1 calc R . .
C47 C -0.1583(4) 0.5401(6) 0.0547(5) 0.112(3) Uani 1 1 d . . .
H47 H -0.1481 0.5900 0.0881 0.134 Uiso 1 1 calc R . .
C48 C -0.2089(4) 0.5315(8) -0.0055(6) 0.110(3) Uani 1 1 d . . .
H48 H -0.2328 0.5774 -0.0132 0.132 Uiso 1 1 calc R . .
C49 C -0.2243(3) 0.4576(7) -0.0534(5) 0.088(3) Uani 1 1 d . . .
H49 H -0.2587 0.4515 -0.0932 0.105 Uiso 1 1 calc R . .
C50 C -0.1895(3) 0.3925(6) -0.0428(4) 0.072(2) Uani 1 1 d . . .
H50 H -0.2003 0.3421 -0.0762 0.086 Uiso 1 1 calc R . .
O51 O 0.02880(13) 0.3594(3) 0.23234(19) 0.0439(9) Uani 1 1 d . A .
O53 O 0.11199(13) 0.3268(3) 0.30445(19) 0.0458(9) Uani 1 1 d . A .
C52 C 0.0743(2) 0.3787(4) 0.2597(3) 0.0443(14) Uani 1 1 d . . .
C54A C 0.0831(5) 0.4869(11) 0.2461(9) 0.055(4) Uiso 0.52(2) 1 d P A 1
H54A H 0.0996 0.5270 0.2885 0.066 Uiso 0.52(2) 1 calc PR A 1
H54B H 0.1071 0.4813 0.2388 0.066 Uiso 0.52(2) 1 calc PR A 1
C55A C 0.0395(3) 0.5466(8) 0.1883(6) 0.046(3) Uiso 0.52(2) 1 d PG A 1
C56A C 0.0158(4) 0.5404(9) 0.1180(6) 0.081(5) Uiso 0.52(2) 1 d PG A 1
H56A H 0.0264 0.4911 0.1032 0.098 Uiso 0.52(2) 1 calc PR A 1
C57A C -0.0237(5) 0.6079(10) 0.0700(5) 0.111(6) Uiso 0.52(2) 1 d PG A 1
H57A H -0.0396 0.6038 0.0229 0.133 Uiso 0.52(2) 1 calc PR A 1
C58A C -0.0396(4) 0.6816(10) 0.0922(7) 0.108(6) Uiso 0.52(2) 1 d PG A 1
H58A H -0.0660 0.7268 0.0600 0.130 Uiso 0.52(2) 1 calc PR A 1
C59A C -0.0159(4) 0.6878(9) 0.1624(8) 0.094(6) Uiso 0.52(2) 1 d PG A 1
H59A H -0.0265 0.7371 0.1773 0.112 Uiso 0.52(2) 1 calc PR A 1
C60A C 0.0237(4) 0.6203(9) 0.2105(6) 0.090(5) Uiso 0.52(2) 1 d PG A 1
H60A H 0.0396 0.6244 0.2575 0.107 Uiso 0.52(2) 1 calc PR A 1
C54B C 0.0806(5) 0.4579(12) 0.2197(9) 0.047(4) Uiso 0.48(2) 1 d P A 2
H54C H 0.1091 0.5028 0.2541 0.057 Uiso 0.48(2) 1 calc PR A 2
H54D H 0.0900 0.4198 0.1968 0.057 Uiso 0.48(2) 1 calc PR A 2
C55B C 0.0377(4) 0.5226(10) 0.1681(8) 0.053(4) Uiso 0.48(2) 1 d PG A 2
C56B C 0.0201(6) 0.5185(11) 0.1006(8) 0.142(9) Uiso 0.48(2) 1 d PG A 2
H56B H 0.0332 0.4695 0.0892 0.170 Uiso 0.48(2) 1 calc PR A 2
C57B C -0.0171(6) 0.5877(13) 0.0502(7) 0.133(9) Uiso 0.48(2) 1 d PG A 2
H57B H -0.0289 0.5850 0.0050 0.160 Uiso 0.48(2) 1 calc PR A 2
C58B C -0.0367(5) 0.6610(12) 0.0672(8) 0.104(7) Uiso 0.48(2) 1 d PG A 2
H58B H -0.0616 0.7073 0.0335 0.125 Uiso 0.48(2) 1 calc PR A 2
C59B C -0.0191(6) 0.6652(11) 0.1347(10) 0.133(8) Uiso 0.48(2) 1 d PG A 2
H59B H -0.0322 0.7142 0.1461 0.159 Uiso 0.48(2) 1 calc PR A 2
C60B C 0.0181(5) 0.5959(12) 0.1852(8) 0.088(6) Uiso 0.48(2) 1 d PG A 2
H60B H 0.0298 0.5987 0.2303 0.105 Uiso 0.48(2) 1 calc PR A 2
O61 O -0.04788(13) -0.0785(3) 0.22910(19) 0.0428(9) Uani 1 1 d . . .
O63 O -0.06047(14) -0.0378(3) 0.30187(19) 0.0463(9) Uani 1 1 d . . .
C62 C -0.07055(19) -0.0880(4) 0.2529(3) 0.0392(13) Uani 1 1 d . . .
C64 C -0.1138(2) -0.1648(5) 0.2159(3) 0.0575(17) Uani 1 1 d . . .
H64A H -0.1412 -0.1398 0.1688 0.069 Uiso 1 1 calc R . .
H64B H -0.1019 -0.2298 0.2119 0.069 Uiso 1 1 calc R . .
C65 C -0.1352(2) -0.1851(5) 0.2503(3) 0.0482(15) Uani 1 1 d . . .
C66 C -0.1794(3) -0.1364(6) 0.2279(4) 0.082(2) Uani 1 1 d . . .
H66 H -0.1967 -0.0907 0.1903 0.098 Uiso 1 1 calc R . .
C67 C -0.1978(3) -0.1562(8) 0.2618(5) 0.109(3) Uani 1 1 d . . .
H67 H -0.2277 -0.1239 0.2462 0.131 Uiso 1 1 calc R . .
C68 C -0.1730(4) -0.2217(8) 0.3174(6) 0.107(3) Uani 1 1 d . . .
H68 H -0.1855 -0.2344 0.3397 0.128 Uiso 1 1 calc R . .
C69 C -0.1302(4) -0.2674(6) 0.3391(4) 0.087(2) Uani 1 1 d . . .
H69 H -0.1130 -0.3120 0.3772 0.104 Uiso 1 1 calc R . .
C70 C -0.1110(3) -0.2504(5) 0.3067(4) 0.0641(18) Uani 1 1 d . . .
H70 H -0.0811 -0.2836 0.3233 0.077 Uiso 1 1 calc R . .
O71 O 0.04422(12) 0.0256(3) 0.36474(18) 0.0423(9) Uani 1 1 d . . .
O73 O 0.12319(13) 0.0553(3) 0.40703(19) 0.0505(10) Uani 1 1 d . B .
C72 C 0.0921(2) 0.0165(4) 0.4097(3) 0.0490(15) Uani 1 1 d D . .
C74A C 0.1145(4) -0.0231(11) 0.4836(6) 0.045(4) Uiso 0.434(14) 1 d PD B 1
H74A H 0.0906 -0.0696 0.4791 0.054 Uiso 0.434(14) 1 calc PR B 1
H74B H 0.1211 0.0347 0.5130 0.054 Uiso 0.434(14) 1 calc PR B 1
C75A C 0.1684(3) -0.0846(6) 0.5181(4) 0.051(5) Uiso 0.434(14) 1 d PGD B 1
C76A C 0.1873(4) -0.1666(9) 0.5054(7) 0.158(12) Uiso 0.434(14) 1 d PG B 1
H76A H 0.1654 -0.2044 0.4642 0.189 Uiso 0.434(14) 1 calc PR B 1
C77A C 0.2389(4) -0.1919(12) 0.5542(10) 0.164(11) Uiso 0.434(14) 1 d PG B 1
H77A H 0.2515 -0.2468 0.5457 0.197 Uiso 0.434(14) 1 calc PR B 1
C78A C 0.2716(3) -0.1354(14) 0.6158(8) 0.119(8) Uiso 0.434(14) 1 d PG B 1
H78A H 0.3061 -0.1523 0.6485 0.143 Uiso 0.434(14) 1 calc PR B 1
C79A C 0.2527(4) -0.0534(13) 0.6286(6) 0.140(10) Uiso 0.434(14) 1 d PG B 1
H79A H 0.2746 -0.0156 0.6698 0.168 Uiso 0.434(14) 1 calc PR B 1
C80A C 0.2011(4) -0.0281(10) 0.5797(5) 0.089(6) Uiso 0.434(14) 1 d PG B 1
H80A H 0.1885 0.0268 0.5883 0.107 Uiso 0.434(14) 1 calc PR B 1
C74B C 0.1037(3) -0.0766(9) 0.4552(5) 0.070(4) Uiso 0.566(14) 1 d PGD B 2
H74C H 0.0982 -0.1406 0.4312 0.084 Uiso 0.566(14) 1 calc PR B 2
H74D H 0.0817 -0.0763 0.4663 0.084 Uiso 0.566(14) 1 calc PR B 2
C80B C 0.1841(4) -0.0024(7) 0.5821(5) 0.099(5) Uiso 0.566(14) 1 d PG B 2
H80B H 0.1646 0.0479 0.5815 0.119 Uiso 0.566(14) 1 calc PR B 2
C75B C 0.1618(3) -0.0660(7) 0.5243(4) 0.047(3) Uiso 0.566(14) 1 d PGD B 2
C76B C 0.1909(4) -0.1411(8) 0.5253(4) 0.092(5) Uiso 0.566(14) 1 d PG B 2
H76B H 0.1760 -0.1837 0.4866 0.110 Uiso 0.566(14) 1 calc PR B 2
C77B C 0.2424(3) -0.1525(9) 0.5840(6) 0.096(5) Uiso 0.566(14) 1 d PG B 2
H77B H 0.2619 -0.2027 0.5846 0.115 Uiso 0.566(14) 1 calc PR B 2
C78B C 0.2646(3) -0.0888(9) 0.6417(5) 0.097(6) Uiso 0.566(14) 1 d PG B 2
H78B H 0.2990 -0.0964 0.6810 0.117 Uiso 0.566(14) 1 calc PR B 2
C79B C 0.2355(4) -0.0137(8) 0.6408(4) 0.102(5) Uiso 0.566(14) 1 d PG B 2
H79B H 0.2504 0.0289 0.6794 0.122 Uiso 0.566(14) 1 calc PR B 2
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
O1 Mn1 O1 84.20(18) . 2
O1 Mn1 O51 95.76(14) . .
O1 Mn1 O51 169.39(14) 2 .
O1 Mn1 O51 169.39(14) . 2
O1 Mn1 O51 95.76(14) 2 2
O51 Mn1 O51 86.2(2) . 2
O1 Mn1 O41 85.50(12) . 2
O1 Mn1 O41 100.35(12) 2 2
O51 Mn1 O41 90.22(13) . 2
O51 Mn1 O41 84.07(14) 2 2
O1 Mn1 O41 100.34(12) . .
O1 Mn1 O41 85.50(12) 2 .
O51 Mn1 O41 84.07(14) . .
O51 Mn1 O41 90.22(13) 2 .
O41 Mn1 O41 172.18(17) 2 .
O1 Mn1 Mn2 42.10(9) . .
O1 Mn1 Mn2 42.10(9) 2 .
O51 Mn1 Mn2 136.88(11) . .
O51 Mn1 Mn2 136.88(11) 2 .
O41 Mn1 Mn2 93.91(9) 2 .
O41 Mn1 Mn2 93.91(9) . .
O1 Mn1 Mn3 107.86(9) . 2
O1 Mn1 Mn3 42.65(9) 2 2
O51 Mn1 Mn3 128.29(10) . 2
O51 Mn1 Mn3 78.58(10) 2 2
O41 Mn1 Mn3 135.75(9) 2 2
O41 Mn1 Mn3 47.40(9) . 2
Mn2 Mn1 Mn3 73.21(2) . 2
O1 Mn1 Mn3 42.65(9) . .
O1 Mn1 Mn3 107.87(9) 2 .
O51 Mn1 Mn3 78.58(10) . .
O51 Mn1 Mn3 128.30(10) 2 .
O41 Mn1 Mn3 47.40(9) 2 .
O41 Mn1 Mn3 135.75(9) . .
Mn2 Mn1 Mn3 73.21(2) . .
Mn3 Mn1 Mn3 146.42(5) 2 .
O1 Mn2 O1 83.39(18) . 2
O1 Mn2 O61 95.10(13) . 2
O1 Mn2 O61 168.88(14) 2 2
O1 Mn2 O61 168.88(14) . .
O1 Mn2 O61 95.10(13) 2 .
O61 Mn2 O61 88.4(2) 2 .
O1 Mn2 O71 85.45(13) . 2
O1 Mn2 O71 97.06(12) 2 2
O61 Mn2 O71 93.79(13) 2 2
O61 Mn2 O71 83.80(14) . 2
O1 Mn2 O71 97.06(13) . .
O1 Mn2 O71 85.45(13) 2 .
O61 Mn2 O71 83.80(14) 2 .
O61 Mn2 O71 93.79(13) . .
O71 Mn2 O71 176.65(19) 2 .
O1 Mn2 Mn1 41.69(9) . .
O1 Mn2 Mn1 41.70(9) 2 .
O61 Mn2 Mn1 135.78(10) 2 .
O61 Mn2 Mn1 135.78(10) . .
O71 Mn2 Mn1 91.68(9) 2 .
O71 Mn2 Mn1 91.68(9) . .
O1 Mn2 Mn4 105.09(10) . 2
O1 Mn2 Mn4 42.83(9) 2 2
O61 Mn2 Mn4 128.03(10) 2 2
O61 Mn2 Mn4 80.66(10) . 2
O71 Mn2 Mn4 134.46(9) 2 2
O71 Mn2 Mn4 47.01(9) . 2
Mn1 Mn2 Mn4 71.54(2) . 2
O1 Mn2 Mn4 42.83(9) . .
O1 Mn2 Mn4 105.10(10) 2 .
O61 Mn2 Mn4 80.66(10) 2 .
O61 Mn2 Mn4 128.03(10) . .
O71 Mn2 Mn4 47.01(9) 2 .
O71 Mn2 Mn4 134.46(9) . .
Mn1 Mn2 Mn4 71.54(2) . .
Mn4 Mn2 Mn4 143.08(5) 2 .
O73 Mn3 O33 105.90(16) . .
O73 Mn3 O53 164.34(15) . .
O33 Mn3 O53 87.10(15) . .
O73 Mn3 O1 95.53(13) . .
O33 Mn3 O1 94.39(13) . .
O53 Mn3 O1 92.06(12) . .
O73 Mn3 O41 85.48(14) . 2
O33 Mn3 O41 166.83(14) . 2
O53 Mn3 O41 82.80(13) . 2
O1 Mn3 O41 77.62(11) . 2
O73 Mn3 N21 86.46(15) . .
O33 Mn3 N21 86.75(14) . .
O53 Mn3 N21 85.59(15) . .
O1 Mn3 N21 177.34(14) . .
O41 Mn3 N21 100.82(13) 2 .
O73 Mn3 Mn1 104.66(10) . .
O33 Mn3 Mn1 122.86(10) . .
O53 Mn3 Mn1 74.19(9) . .
O1 Mn3 Mn1 35.55(8) . .
O41 Mn3 Mn1 45.93(8) 2 .
N21 Mn3 Mn1 142.14(11) . .
O31 Mn4 O43 102.50(15) . .
O31 Mn4 O63 89.16(15) . 2
O43 Mn4 O63 164.37(15) . 2
O31 Mn4 O1 95.59(13) . .
O43 Mn4 O1 99.69(13) . .
O63 Mn4 O1 89.35(13) 2 .
O31 Mn4 O71 169.89(14) . 2
O43 Mn4 O71 85.91(14) . 2
O63 Mn4 O71 83.67(13) 2 2
O1 Mn4 O71 77.26(12) . 2
O31 Mn4 N11 90.46(16) . .
O43 Mn4 N11 87.64(15) . .
O63 Mn4 N11 81.83(15) 2 .
O1 Mn4 N11 169.23(15) . .
O71 Mn4 N11 95.55(15) 2 .
O31 Mn4 Mn2 126.04(11) . .
O43 Mn4 Mn2 107.34(10) . .
O63 Mn4 Mn2 72.81(10) 2 .
O1 Mn4 Mn2 36.22(8) . .
O71 Mn4 Mn2 44.79(9) 2 .
N11 Mn4 Mn2 133.91(13) . .
Mn1 O1 Mn2 96.21(14) . .
Mn1 O1 Mn4 118.54(15) . .
Mn2 O1 Mn4 100.95(13) . .
Mn1 O1 Mn3 101.80(13) . .
Mn2 O1 Mn3 121.88(15) . .
Mn4 O1 Mn3 116.70(13) . .
C13 N11 C12 113.6(5) . .
C13 N11 Mn4 124.8(4) . .
C12 N11 Mn4 121.6(4) . .
N11 C12 C13 123.0(6) . 5
N11 C13 C12 123.4(6) . 5
N21 C22 C23 122.0(5) . 7_556
N21 C23 C22 122.2(5) . 7_556
C23 N21 C22 115.7(4) . .
C23 N21 Mn3 120.5(4) . .
C22 N21 Mn3 123.4(4) . .
C32 O31 Mn4 128.6(4) . .
C32 O33 Mn3 125.1(4) . .
O31 C32 O33 126.2(5) . .
O31 C32 C34 116.6(6) . .
O33 C32 C34 117.2(5) . .
C35 C34 C32 114.2(5) . .
C40 C35 C36 117.2(8) . .
C40 C35 C34 121.2(7) . .
C36 C35 C34 121.6(8) . .
C35 C36 C37 120.5(10) . .
C38 C37 C36 119.9(11) . .
C39 C38 C37 120.7(11) . .
C38 C39 C40 120.5(10) . .
C35 C40 C39 121.2(9) . .
C42 O41 Mn1 123.3(3) . .
C42 O41 Mn3 142.1(3) . 2
Mn1 O41 Mn3 86.67(12) . 2
C42 O43 Mn4 131.7(3) . .
O43 C42 O41 125.7(5) . .
O43 C42 C44 114.5(5) . .
O41 C42 C44 119.8(5) . .
C45 C44 C42 120.1(6) . .
C46 C45 C50 118.7(7) . .
C46 C45 C44 122.2(7) . .
C50 C45 C44 119.0(7) . .
C45 C46 C47 120.1(7) . .
C48 C47 C46 118.7(9) . .
C49 C48 C47 121.1(8) . .
C50 C49 C48 119.3(8) . .
C49 C50 C45 122.1(8) . .
C52 O51 Mn1 131.3(3) . .
C52 O53 Mn3 128.9(3) . .
O53 C52 O51 126.1(5) . .
O53 C52 C54A 117.6(6) . .
O51 C52 C54A 115.0(6) . .
O53 C52 C54B 116.3(6) . .
O51 C52 C54B 115.6(6) . .
C54A C52 C54B 27.1(6) . .
C55A C54A C52 119.1(9) . .
C56A C55A C60A 120.0 . .
C56A C55A C54A 127.6(9) . .
C60A C55A C54A 112.3(9) . .
C55A C56A C57A 120.0 . .
C58A C57A C56A 120.0 . .
C57A C58A C59A 120.0 . .
C60A C59A C58A 120.0 . .
C59A C60A C55A 120.0 . .
C55B C54B C52 118.1(10) . .
C56B C55B C60B 120.0 . .
C56B C55B C54B 116.9(11) . .
C60B C55B C54B 122.6(11) . .
C57B C56B C55B 120.0 . .
C56B C57B C58B 120.0 . .
C59B C58B C57B 120.0 . .
C58B C59B C60B 120.0 . .
C59B C60B C55B 120.0 . .
C62 O61 Mn2 128.1(3) . .
C62 O63 Mn4 130.9(3) . 2
O63 C62 O61 125.0(5) . .
O63 C62 C64 118.8(5) . .
O61 C62 C64 116.2(5) . .
C65 C64 C62 115.3(5) . .
C70 C65 C66 117.4(6) . .
C70 C65 C64 121.2(6) . .
C66 C65 C64 121.3(6) . .
C65 C66 C67 119.7(7) . .
C68 C67 C66 121.3(8) . .
C69 C68 C67 118.7(8) . .
C68 C69 C70 121.8(8) . .
C65 C70 C69 121.1(7) . .
C72 O71 Mn2 123.5(4) . .
C72 O71 Mn4 142.2(4) . 2
Mn2 O71 Mn4 88.20(12) . 2
C72 O73 Mn3 131.3(3) . .
O73 C72 O71 126.6(5) . .
O73 C72 C74B 123.9(6) . .
O71 C72 C74B 107.0(5) . .
O73 C72 C74A 115.7(6) . .
O71 C72 C74A 115.8(6) . .
C74B C72 C74A 33.1(5) . .
C72 C74A C75A 106.8(8) . .
C76A C75A C80A 120.0 . .
C76A C75A C74A 141.5(5) . .
C80A C75A C74A 98.4(5) . .
C75A C76A C77A 120.0 . .
C76A C77A C78A 120.0 . .
C79A C78A C77A 120.0 . .
C78A C79A C80A 120.0 . .
C79A C80A C75A 120.0 . .
C72 C74B C75B 106.3(8) . .
C75B C80B C79B 120.0 . .
C80B C75B C76B 120.0 . .
C80B C75B C74B 129.7(8) . .
C76B C75B C74B 110.0(8) . .
C77B C76B C75B 120.0 . .
C76B C77B C78B 120.0 . .
C79B C78B C77B 120.0 . .
C78B C79B C80B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.886(3) .
Mn1 O1 1.886(3) 2
Mn1 O51 1.956(3) .
Mn1 O51 1.956(3) 2
Mn1 O41 2.286(3) 2
Mn1 O41 2.286(3) .
Mn1 Mn2 2.8193(15) .
Mn1 Mn3 3.1757(8) 2
Mn1 Mn3 3.1758(8) .
Mn2 O1 1.901(3) .
Mn2 O1 1.901(3) 2
Mn2 O61 1.968(3) 2
Mn2 O61 1.968(3) .
Mn2 O71 2.227(3) 2
Mn2 O71 2.227(3) .
Mn2 Mn4 3.1590(9) 2
Mn2 Mn4 3.1591(9) .
Mn3 O73 2.125(4) .
Mn3 O33 2.126(4) .
Mn3 O53 2.144(4) .
Mn3 O1 2.198(3) .
Mn3 O41 2.342(4) 2
Mn3 N21 2.343(4) .
Mn4 O31 2.088(4) .
Mn4 O43 2.101(4) .
Mn4 O63 2.132(4) 2
Mn4 O1 2.188(3) .
Mn4 O71 2.312(3) 2
Mn4 N11 2.342(4) .
N11 C13 1.268(7) .
N11 C12 1.301(8) .
C12 C13 1.378(9) 5
C13 C12 1.378(9) 5
C22 N21 1.331(6) .
C22 C23 1.376(7) 7_556
C23 N21 1.327(7) .
C23 C22 1.376(7) 7_556
O31 C32 1.242(6) .
O33 C32 1.255(6) .
C32 C34 1.522(8) .
C34 C35 1.496(8) .
C35 C40 1.336(9) .
C35 C36 1.369(10) .
C36 C37 1.375(14) .
C37 C38 1.320(15) .
C38 C39 1.306(14) .
C39 C40 1.373(11) .
O41 C42 1.266(6) .
O41 Mn3 2.341(4) 2
O43 C42 1.253(6) .
C42 C44 1.498(8) .
C44 C45 1.493(9) .
C45 C46 1.363(9) .
C45 C50 1.377(9) .
C46 C47 1.394(10) .
C47 C48 1.381(12) .
C48 C49 1.348(11) .
C49 C50 1.348(10) .
O51 C52 1.264(6) .
O53 C52 1.224(6) .
C52 C54A 1.518(13) .
C52 C54B 1.554(14) .
C54A C55A 1.455(14) .
C55A C56A 1.3900 .
C55A C60A 1.3900 .
C56A C57A 1.3900 .
C57A C58A 1.3900 .
C58A C59A 1.3900 .
C59A C60A 1.3900 .
C54B C55B 1.439(15) .
C55B C56B 1.3900 .
C55B C60B 1.3900 .
C56B C57B 1.3900 .
C57B C58B 1.3900 .
C58B C59B 1.3900 .
C59B C60B 1.3900 .
O61 C62 1.273(6) .
O63 C62 1.231(6) .
O63 Mn4 2.132(4) 2
C62 C64 1.506(7) .
C64 C65 1.495(8) .
C65 C70 1.373(8) .
C65 C66 1.388(9) .
C66 C67 1.391(10) .
C67 C68 1.360(12) .
C68 C69 1.333(11) .
C69 C70 1.373(9) .
O71 C72 1.259(6) .
O71 Mn4 2.312(3) 2
O73 C72 1.230(6) .
C72 C74B 1.528(10) .
C72 C74A 1.570(11) .
C74A C75A 1.656(12) .
C75A C76A 1.3900 .
C75A C80A 1.3900 .
C76A C77A 1.3900 .
C77A C78A 1.3900 .
C78A C79A 1.3900 .
C79A C80A 1.3900 .
C74B C75B 1.585(10) .
C80B C75B 1.3900 .
C80B C79B 1.3900 .
C75B C76B 1.3900 .
C76B C77B 1.3900 .
C77B C78B 1.3900 .
C78B C79B 1.3900 .
