#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:34:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180268 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/54/7115434.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_7115434
loop_
_publ_author_name
'Maria Charalambous'
'Sotiris M. Zartilas'
'Eleni E. Moushi'
'Constantina Papatriantafyllopoulou'
'Manolis J. Manos'
'Theocharis C. Stamatatos'
'Shreya Mukherjee'
'Vassilios Nastopoulos'
'George Christou'
'Anastasios J. Tasiopoulos'
_publ_section_title
;
 Discrete and encapsulated molecular grids: homometallic Mn15 and
 heterometallic Mn24Ni2 aggregates
;
_journal_name_full               Chem.Commun.
_journal_page_first              9090
_journal_paper_doi               10.1039/C4cc02893G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C68 H140 Mn24 Ni2 O84'
_chemical_formula_sum            'C68 H140 Mn24 Ni2 O84'
_chemical_formula_weight         3737.75
_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                104.530(3)
_cell_angle_beta                 105.960(4)
_cell_angle_gamma                102.440(2)
_cell_formula_units_Z            1
_cell_length_a                   11.5790(6)
_cell_length_b                   16.5380(5)
_cell_length_c                   20.8160(8)
_cell_measurement_reflns_used    13364
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8240
_cell_measurement_theta_min      3.0470
_cell_volume                     3532.4(3)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
 DIAMOND (Brandenburg, 2006)
 MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25598
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    2.413
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         1.454
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         12422
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0695
_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
'calc w=1/[σ²(Fo²)+(0.1024P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                9636
_reflns_number_total             12422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc02893g2.cif
_cod_data_source_block           mc174_1
_cod_original_cell_volume        3532.5(3)
_cod_database_code               7115434
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
Ni1 Ni 0.44878(6) 0.27170(4) 0.80529(3) 0.02140(17) Uani 1 1 d .
Mn1 Mn 0.28181(7) -0.08786(4) 0.83001(3) 0.01921(18) Uani 1 1 d .
Mn2 Mn 0.07800(7) -0.28368(4) 0.77543(4) 0.02068(19) Uani 1 1 d .
Mn3 Mn -0.09508(8) -0.35705(4) 0.60521(4) 0.02202(19) Uani 1 1 d .
Mn4 Mn -0.18021(8) -0.34750(4) 0.46118(4) 0.02149(19) Uani 1 1 d .
Mn5 Mn 0.37069(7) 0.28594(4) 0.65361(4) 0.01944(18) Uani 1 1 d .
Mn6 Mn 0.42051(7) 0.06953(4) 0.80654(3) 0.01946(18) Uani 1 1 d .
Mn7 Mn -0.03590(7) -0.16397(4) 0.73219(3) 0.01809(18) Uani 1 1 d .
Mn8 Mn 0.10770(7) -0.01366(4) 0.70988(3) 0.01581(17) Uani 1 1 d .
Mn9 Mn -0.09916(7) -0.15552(4) 0.59699(3) 0.01664(18) Uani 1 1 d .
Mn10 Mn 0.16953(7) 0.14259(4) 0.54527(3) 0.01594(18) Uani 1 1 d .
Mn11 Mn 0.03360(6) -0.00735(4) 0.56912(3) 0.01500(18) Uani 1 1 d .
Mn12 Mn 0.23562(7) 0.12944(4) 0.68717(3) 0.01637(18) Uani 1 1 d .
O1 O 0.2563(3) -0.0186(2) 0.77105(15) 0.0183(7) Uani 1 1 d .
O2 O 0.1168(3) -0.16068(19) 0.80100(15) 0.0199(7) Uani 1 1 d .
O3 O -0.0562(3) -0.2849(2) 0.69921(16) 0.0203(7) Uani 1 1 d .
O4 O 0.0490(3) -0.14153(19) 0.66973(15) 0.0161(7) Uani 1 1 d .
O5 O -0.1743(3) -0.1674(2) 0.66219(16) 0.0198(7) Uani 1 1 d .
O6 O -0.0451(3) -0.02866(19) 0.63403(15) 0.0150(7) Uani 1 1 d .
O7 O -0.1314(3) -0.27648(19) 0.55710(15) 0.0183(7) Uani 1 1 d .
O8 O -0.0190(3) -0.13013(19) 0.52954(15) 0.0159(7) Uani 1 1 d .
O9 O 0.1161(3) 0.01732(19) 0.50460(15) 0.0152(7) Uani 1 1 d .
O10 O -0.2125(3) -0.26493(19) 0.41647(15) 0.0184(7) Uani 1 1 d .
O11 O 0.0861(3) 0.11842(19) 0.60802(15) 0.0170(7) Uani 1 1 d .
O12 O 0.3152(3) 0.15388(19) 0.61759(15) 0.0152(7) Uani 1 1 d .
O13 O 0.1855(3) 0.00574(19) 0.64347(15) 0.0163(7) Uani 1 1 d .
O14 O 0.1427(3) 0.1037(2) 0.74095(15) 0.0177(7) Uani 1 1 d .
O15 O 0.3868(3) 0.13957(19) 0.75197(15) 0.0189(7) Uani 1 1 d .
O16 O 0.4516(3) -0.0145(2) 0.85554(16) 0.0214(7) Uani 1 1 d .
O17 O 0.2689(3) 0.0004(2) 0.92258(16) 0.0258(8) Uani 1 1 d .
O18 O -0.3005(4) -0.4052(2) 0.59291(18) 0.0321(9) Uani 1 1 d .
O19 O -0.1466(4) -0.4294(2) 0.50903(17) 0.0303(9) Uani 1 1 d D
O20 O 0.5132(3) 0.2939(2) 0.72645(16) 0.0223(7) Uani 1 1 d .
O21 O 0.4926(4) 0.4077(2) 0.84344(17) 0.0311(9) Uani 1 1 d .
O22 O 0.4873(3) -0.0034(2) 0.72504(17) 0.0274(8) Uani 1 1 d .
O23 O 0.0163(3) -0.0355(2) 0.77124(15) 0.0192(7) Uani 1 1 d .
O24 O -0.2470(3) -0.15788(19) 0.52436(15) 0.0174(7) Uani 1 1 d .
O25 O 0.2776(3) 0.2546(2) 0.72672(16) 0.0203(7) Uani 1 1 d .
O27 O 0.3508(3) -0.1556(2) 0.88558(17) 0.0276(8) Uani 1 1 d .
O28 O 0.2053(3) -0.2833(2) 0.85989(17) 0.0274(8) Uani 1 1 d .
O29 O -0.0541(3) -0.2755(2) 0.83673(17) 0.0250(8) Uani 1 1 d .
O30 O -0.1293(3) -0.1779(2) 0.79571(16) 0.0237(8) Uani 1 1 d .
O31 O 0.0290(4) -0.4110(2) 0.75135(17) 0.0272(8) Uani 1 1 d .
O32 O -0.0769(4) -0.4587(2) 0.63507(17) 0.0324(9) Uani 1 1 d .
O33 O 0.2148(4) -0.2704(2) 0.72417(17) 0.0307(8) Uani 1 1 d .
O34 O 0.0991(3) -0.3172(2) 0.60923(17) 0.0264(8) Uani 1 1 d .
O35 O 0.3789(4) 0.3910(2) 0.53759(17) 0.0270(8) Uani 1 1 d .
O36 O 0.4772(3) 0.3123(2) 0.59426(17) 0.0263(8) Uani 1 1 d .
O37 O -0.2209(4) -0.4376(2) 0.37114(17) 0.0294(8) Uani 1 1 d .
O38 O 0.3872(4) 0.4153(2) 0.70030(17) 0.0298(8) Uani 1 1 d .
O39 O 0.6220(4) 0.2813(2) 0.86704(17) 0.0306(8) Uani 1 1 d .
O40 O 0.5988(3) 0.1395(2) 0.85667(17) 0.0296(8) Uani 1 1 d .
O41 O 0.3621(3) 0.2677(2) 0.87596(16) 0.0243(8) Uani 1 1 d .
O42 O 0.3597(3) 0.1386(2) 0.89236(16) 0.0246(8) Uani 1 1 d .
O43 O 0.0236(4) -0.3169(2) 0.46997(17) 0.0296(8) Uani 1 1 d .
C1 C 0.5512(5) 0.0047(3) 0.9212(2) 0.0278(12) Uani 1 1 d .
H1A H 0.6272 0.0424 0.9215 0.042 Uiso 1 1 calc R
H1B H 0.5649 -0.0490 0.9263 0.042 Uiso 1 1 calc R
H1C H 0.5281 0.0334 0.9597 0.042 Uiso 1 1 calc R
C2 C 0.1583(5) -0.0139(3) 0.9424(3) 0.0308(12) Uani 1 1 d .
H2A H 0.1722 0.0324 0.9848 0.046 Uiso 1 1 calc R
H2B H 0.1416 -0.0691 0.9507 0.046 Uiso 1 1 calc R
H2C H 0.0874 -0.0147 0.9049 0.046 Uiso 1 1 calc R
C3 C -0.3557(7) -0.3634(4) 0.6409(3) 0.0506(17) Uani 1 1 d .
H3A H -0.4439 -0.3948 0.6254 0.076 Uiso 1 1 calc R
H3B H -0.3457 -0.3040 0.6417 0.076 Uiso 1 1 calc R
H3C H -0.3143 -0.3637 0.6876 0.076 Uiso 1 1 calc R
C4 C -0.1635(8) -0.5179(3) 0.4771(3) 0.052(2) Uani 1 1 d D
H4A H -0.1089 -0.5380 0.5090 0.078 Uiso 1 1 calc R
H4B H -0.1435 -0.5255 0.4346 0.078 Uiso 1 1 calc R
H4C H -0.2496 -0.5511 0.4656 0.078 Uiso 1 1 calc R
C5 C 0.6058(6) 0.2556(4) 0.7130(3) 0.0343(13) Uani 1 1 d .
H5A H 0.6717 0.2669 0.7569 0.051 Uiso 1 1 calc R
H5B H 0.6407 0.2805 0.6829 0.051 Uiso 1 1 calc R
H5C H 0.5680 0.1934 0.6900 0.051 Uiso 1 1 calc R
C6 C 0.5296(8) 0.4572(4) 0.9158(3) 0.057(2) Uani 1 1 d .
H6A H 0.5443 0.5183 0.9210 0.086 Uiso 1 1 calc R
H6B H 0.6057 0.4486 0.9420 0.086 Uiso 1 1 calc R
H6C H 0.4641 0.4384 0.9336 0.086 Uiso 1 1 calc R
C7 C 0.6148(6) -0.0070(4) 0.7422(3) 0.0401(14) Uani 1 1 d .
H7A H 0.6253 -0.0409 0.7006 0.060 Uiso 1 1 calc R
H7B H 0.6320 -0.0340 0.7781 0.060 Uiso 1 1 calc R
H7C H 0.6722 0.0514 0.7593 0.060 Uiso 1 1 calc R
C8 C -0.0764(6) 0.0088(3) 0.7779(3) 0.0324(12) Uani 1 1 d .
H8A H -0.1141 -0.0081 0.8101 0.049 Uiso 1 1 calc R
H8B H -0.1404 -0.0070 0.7324 0.049 Uiso 1 1 calc R
H8C H -0.0363 0.0711 0.7956 0.049 Uiso 1 1 calc R
C9 C -0.3318(5) -0.1110(3) 0.5413(3) 0.0274(11) Uani 1 1 d .
H9A H -0.3593 -0.1280 0.5768 0.041 Uiso 1 1 calc R
H9B H -0.4035 -0.1246 0.4995 0.041 Uiso 1 1 calc R
H9C H -0.2890 -0.0491 0.5589 0.041 Uiso 1 1 calc R
C10 C 0.1842(5) 0.2935(3) 0.7431(2) 0.0243(11) Uani 1 1 d .
H10A H 0.2202 0.3562 0.7623 0.036 Uiso 1 1 calc R
H10B H 0.1575 0.2721 0.7771 0.036 Uiso 1 1 calc R
H10C H 0.1129 0.2782 0.7007 0.036 Uiso 1 1 calc R
C11 C 0.3107(5) -0.2282(3) 0.8950(2) 0.0250(11) Uani 1 1 d .
C12 C 0.4001(5) -0.2475(3) 0.9526(3) 0.0343(13) Uani 1 1 d .
H12A H 0.4841 -0.2291 0.9507 0.041 Uiso 1 1 calc R
H12B H 0.4019 -0.2118 0.9979 0.041 Uiso 1 1 calc R
C13 C 0.3711(9) -0.3397(4) 0.9504(4) 0.067(2) Uani 1 1 d .
H13A H 0.4334 -0.3448 0.9892 0.101 Uiso 1 1 calc R
H13B H 0.3719 -0.3758 0.9066 0.101 Uiso 1 1 calc R
H13C H 0.2893 -0.3585 0.9538 0.101 Uiso 1 1 calc R
C14 C -0.1228(5) -0.2270(3) 0.8336(2) 0.0230(11) Uani 1 1 d .
C15 C -0.2070(6) -0.2257(4) 0.8781(3) 0.0410(14) Uani 1 1 d .
H15A H -0.2565 -0.2856 0.8683 0.049 Uiso 1 1 calc R
H15B H -0.1537 -0.2033 0.9277 0.049 Uiso 1 1 calc R
C16 C -0.2952(6) -0.1721(4) 0.8668(3) 0.0429(15) Uani 1 1 d .
H16A H -0.3437 -0.1747 0.8973 0.064 Uiso 1 1 calc R
H16B H -0.3509 -0.1950 0.8183 0.064 Uiso 1 1 calc R
H16C H -0.2474 -0.1122 0.8773 0.064 Uiso 1 1 calc R
C17 C -0.0297(5) -0.4701(3) 0.6923(2) 0.0250(11) Uani 1 1 d .
C18 C -0.0429(6) -0.5638(3) 0.6899(3) 0.0334(13) Uani 1 1 d .
H18A H -0.1293 -0.5992 0.6618 0.040 Uiso 1 1 calc R
H18B H 0.0107 -0.5852 0.6657 0.040 Uiso 1 1 calc R
C19 C -0.0101(7) -0.5779(4) 0.7605(3) 0.0447(15) Uani 1 1 d .
H19A H -0.0212 -0.6391 0.7535 0.067 Uiso 1 1 calc R
H19B H -0.0643 -0.5589 0.7845 0.067 Uiso 1 1 calc R
H19C H 0.0761 -0.5447 0.7885 0.067 Uiso 1 1 calc R
C20 C 0.1990(5) -0.2724(3) 0.6611(3) 0.0278(12) Uani 1 1 d .
C21 C 0.3053(6) -0.2179(4) 0.6478(3) 0.0415(14) Uani 1 1 d .
H21A H 0.2869 -0.2333 0.5971 0.050 Uiso 1 1 calc R
H21B H 0.3111 -0.1566 0.6660 0.050 Uiso 1 1 calc R
C22 C 0.4268(9) -0.2293(7) 0.6804(6) 0.100(3) Uani 1 1 d .
H22A H 0.4910 -0.1931 0.6699 0.150 Uiso 1 1 calc R
H22B H 0.4224 -0.2897 0.6619 0.150 Uiso 1 1 calc R
H22C H 0.4469 -0.2128 0.7307 0.150 Uiso 1 1 calc R
C23 C 0.4671(6) 0.3573(3) 0.5537(3) 0.0306(12) Uani 1 1 d .
C24 C 0.5761(6) 0.3761(4) 0.5265(4) 0.0480(16) Uani 1 1 d .
H24A H 0.5436 0.3797 0.4795 0.058 Uiso 1 1 calc R
H24B H 0.6356 0.4329 0.5570 0.058 Uiso 1 1 calc R
C25 C 0.6443(8) 0.3103(5) 0.5233(4) 0.066(2) Uani 1 1 d .
H25A H 0.7111 0.3268 0.5057 0.100 Uiso 1 1 calc R
H25B H 0.5870 0.2540 0.4922 0.100 Uiso 1 1 calc R
H25C H 0.6792 0.3073 0.5698 0.100 Uiso 1 1 calc R
C26 C -0.3129(5) -0.4597(3) 0.3126(3) 0.0274(12) Uani 1 1 d .
C27 C -0.3283(6) -0.5424(3) 0.2572(3) 0.0397(14) Uani 1 1 d DU
H27A H -0.2964 -0.5269 0.2220 0.048 Uiso 1 1 calc R
H27B H -0.2758 -0.5735 0.2791 0.048 Uiso 1 1 calc R
C28 C -0.4557(7) -0.6022(5) 0.2209(5) 0.082(3) Uani 1 1 d DU
H28A H -0.4546 -0.6532 0.1871 0.123 Uiso 1 1 calc R
H28B H -0.5084 -0.5735 0.1970 0.123 Uiso 1 1 calc R
H28C H -0.4884 -0.6193 0.2548 0.123 Uiso 1 1 calc R
C29 C 0.6637(5) 0.2196(4) 0.8730(3) 0.0341(13) Uani 1 1 d .
C30 C 0.8056(6) 0.2373(5) 0.9011(4) 0.068(2) Uani 1 1 d .
H30A H 0.8347 0.2300 0.8612 0.081 Uiso 1 1 calc R
H30B H 0.8438 0.2982 0.9310 0.081 Uiso 1 1 calc R
C31 C 0.8545(7) 0.1823(5) 0.9423(4) 0.070(2) Uani 1 1 d .
H31A H 0.9448 0.1995 0.9569 0.105 Uiso 1 1 calc R
H31B H 0.8201 0.1216 0.9132 0.105 Uiso 1 1 calc R
H31C H 0.8298 0.1904 0.9833 0.105 Uiso 1 1 calc R
C32 C 0.3270(5) 0.2084(3) 0.8998(2) 0.0252(11) Uani 1 1 d .
C33 C 0.2379(6) 0.2182(4) 0.9391(3) 0.0361(13) Uani 1 1 d .
H33A H 0.2742 0.2126 0.9851 0.043 Uiso 1 1 calc R
H33B H 0.1602 0.1702 0.9136 0.043 Uiso 1 1 calc R
C34 C 0.2059(9) 0.3029(4) 0.9503(4) 0.069(2) Uani 1 1 d .
H34A H 0.1491 0.3032 0.9763 0.104 Uiso 1 1 calc R
H34B H 0.1666 0.3084 0.9052 0.104 Uiso 1 1 calc R
H34C H 0.2817 0.3512 0.9765 0.104 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'
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'
Ni Ni 0.3393 1.1124 '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
O41 Ni1 O39 98.03(15) . .
O41 Ni1 O15 96.71(13) . .
O39 Ni1 O15 98.80(14) . .
O41 Ni1 O20 166.80(14) . .
O39 Ni1 O20 92.11(14) . .
O15 Ni1 O20 90.03(12) . .
O41 Ni1 O21 87.23(13) . .
O39 Ni1 O21 89.57(15) . .
O15 Ni1 O21 170.12(13) . .
O20 Ni1 O21 84.40(13) . .
O41 Ni1 O25 90.82(13) . .
O39 Ni1 O25 170.60(13) . .
O15 Ni1 O25 76.91(13) . .
O20 Ni1 O25 79.63(13) . .
O21 Ni1 O25 94.03(14) . .
O41 Ni1 Mn12 93.66(10) . .
O39 Ni1 Mn12 135.66(10) . .
O15 Ni1 Mn12 37.18(9) . .
O20 Ni1 Mn12 84.85(9) . .
O21 Ni1 Mn12 133.77(11) . .
O25 Ni1 Mn12 39.77(8) . .
O2 Mn1 O1 99.33(14) . .
O2 Mn1 O16 177.39(13) . .
O1 Mn1 O16 79.27(14) . .
O2 Mn1 O27 93.31(14) . .
O1 Mn1 O27 164.37(15) . .
O16 Mn1 O27 87.73(14) . .
O2 Mn1 O17 94.02(13) . .
O1 Mn1 O17 97.25(13) . .
O16 Mn1 O17 88.35(14) . .
O27 Mn1 O17 90.96(14) . .
O2 Mn1 Mn6 138.62(10) . .
O1 Mn1 Mn6 39.71(10) . .
O16 Mn1 Mn6 40.29(9) . .
O27 Mn1 Mn6 128.02(11) . .
O17 Mn1 Mn6 87.81(9) . .
O3 Mn2 O2 84.58(14) . .
O3 Mn2 O31 94.53(14) . .
O2 Mn2 O31 176.32(15) . .
O3 Mn2 O28 174.13(15) . .
O2 Mn2 O28 95.71(14) . .
O31 Mn2 O28 84.80(14) . .
O3 Mn2 O33 95.32(14) . .
O2 Mn2 O33 85.86(14) . .
O31 Mn2 O33 97.79(15) . .
O28 Mn2 O33 90.55(14) . .
O3 Mn2 O29 85.58(13) . .
O2 Mn2 O29 85.67(13) . .
O31 Mn2 O29 90.70(14) . .
O28 Mn2 O29 88.59(14) . .
O33 Mn2 O29 171.36(13) . .
O3 Mn2 Mn7 41.99(9) . .
O2 Mn2 Mn7 43.30(11) . .
O31 Mn2 Mn7 135.18(11) . .
O28 Mn2 Mn7 137.08(10) . .
O33 Mn2 Mn7 96.91(10) . .
O29 Mn2 Mn7 78.01(9) . .
O3 Mn3 O19 175.82(17) . .
O3 Mn3 O7 99.33(13) . .
O19 Mn3 O7 78.95(13) . .
O3 Mn3 O32 92.13(14) . .
O19 Mn3 O32 89.37(14) . .
O7 Mn3 O32 167.96(14) . .
O3 Mn3 O34 93.46(14) . .
O19 Mn3 O34 90.35(15) . .
O7 Mn3 O34 89.58(14) . .
O32 Mn3 O34 93.42(15) . .
O3 Mn3 O18 90.74(14) . .
O19 Mn3 O18 85.46(15) . .
O7 Mn3 O18 89.93(14) . .
O32 Mn3 O18 86.23(15) . .
O34 Mn3 O18 175.80(13) . .
O3 Mn3 Mn4 138.46(10) . .
O19 Mn3 Mn4 39.75(10) . .
O7 Mn3 Mn4 39.21(9) . .
O32 Mn3 Mn4 129.09(10) . .
O34 Mn3 Mn4 89.38(9) . .
O18 Mn3 Mn4 87.60(9) . .
O10 Mn4 O7 99.63(13) . .
O10 Mn4 O19 178.52(13) . .
O7 Mn4 O19 78.89(13) . .
O10 Mn4 O37 91.78(14) . .
O7 Mn4 O37 168.54(14) . .
O19 Mn4 O37 89.70(14) . .
O10 Mn4 O43 94.54(14) . .
O7 Mn4 O43 89.94(14) . .
O19 Mn4 O43 85.60(15) . .
O37 Mn4 O43 88.10(14) . .
O10 Mn4 O35 93.91(14) . 2_556
O7 Mn4 O35 87.51(13) . 2_556
O19 Mn4 O35 85.93(15) . 2_556
O37 Mn4 O35 92.79(14) . 2_556
O43 Mn4 O35 171.47(13) . 2_556
O10 Mn4 Mn3 139.04(9) . .
O7 Mn4 Mn3 39.42(9) . .
O19 Mn4 Mn3 39.49(9) . .
O37 Mn4 Mn3 129.16(10) . .
O43 Mn4 Mn3 86.55(9) . .
O35 Mn4 Mn3 86.32(9) 2_556 .
O20 Mn5 O10 171.54(14) . 2_556
O20 Mn5 O12 93.47(14) . .
O10 Mn5 O12 80.66(13) 2_556 .
O20 Mn5 O36 90.77(14) . .
O10 Mn5 O36 96.25(14) 2_556 .
O12 Mn5 O36 100.42(13) . .
O20 Mn5 O38 90.91(15) . .
O10 Mn5 O38 93.22(14) 2_556 .
O12 Mn5 O38 164.42(14) . .
O36 Mn5 O38 94.46(14) . .
O20 Mn5 O25 81.81(13) . .
O10 Mn5 O25 91.00(13) 2_556 .
O12 Mn5 O25 78.40(12) . .
O36 Mn5 O25 172.38(14) . .
O38 Mn5 O25 87.46(12) . .
O20 Mn5 Mn10 133.91(10) . .
O10 Mn5 Mn10 40.41(9) 2_556 .
O12 Mn5 Mn10 40.46(9) . .
O36 Mn5 Mn10 97.79(10) . .
O38 Mn5 Mn10 132.93(11) . .
O25 Mn5 Mn10 86.21(9) . .
O20 Mn5 Mn12 85.99(10) . .
O10 Mn5 Mn12 85.61(9) 2_556 .
O12 Mn5 Mn12 39.87(8) . .
O36 Mn5 Mn12 139.59(10) . .
O38 Mn5 Mn12 125.82(10) . .
O25 Mn5 Mn12 38.54(8) . .
Mn10 Mn5 Mn12 58.86(2) . .
O15 Mn6 O1 100.08(14) . .
O15 Mn6 O16 174.21(14) . .
O1 Mn6 O16 77.05(14) . .
O15 Mn6 O40 94.51(14) . .
O1 Mn6 O40 165.37(14) . .
O16 Mn6 O40 88.33(14) . .
O15 Mn6 O42 95.30(13) . .
O1 Mn6 O42 86.59(13) . .
O16 Mn6 O42 89.58(13) . .
O40 Mn6 O42 93.00(14) . .
O15 Mn6 O22 88.02(13) . .
O1 Mn6 O22 93.76(13) . .
O16 Mn6 O22 87.16(13) . .
O40 Mn6 O22 85.79(14) . .
O42 Mn6 O22 176.55(12) . .
O15 Mn6 Mn1 138.26(11) . .
O1 Mn6 Mn1 38.31(9) . .
O16 Mn6 Mn1 39.45(10) . .
O40 Mn6 Mn1 127.17(10) . .
O42 Mn6 Mn1 81.87(8) . .
O22 Mn6 Mn1 96.28(9) . .
O5 Mn7 O3 95.69(15) . .
O5 Mn7 O4 83.74(14) . .
O3 Mn7 O4 92.01(13) . .
O5 Mn7 O2 175.63(13) . .
O3 Mn7 O2 83.48(14) . .
O4 Mn7 O2 91.99(14) . .
O5 Mn7 O30 93.04(14) . .
O3 Mn7 O30 92.61(13) . .
O4 Mn7 O30 174.61(14) . .
O2 Mn7 O30 91.29(14) . .
O5 Mn7 O23 92.29(14) . .
O3 Mn7 O23 170.18(15) . .
O4 Mn7 O23 83.18(13) . .
O2 Mn7 O23 88.12(13) . .
O30 Mn7 O23 92.66(13) . .
O5 Mn7 Mn9 41.15(10) . .
O3 Mn7 Mn9 92.12(9) . .
O4 Mn7 Mn9 42.77(10) . .
O2 Mn7 Mn9 134.51(9) . .
O30 Mn7 Mn9 134.19(11) . .
O23 Mn7 Mn9 90.13(9) . .
O5 Mn7 Mn2 137.50(10) . .
O3 Mn7 Mn2 42.00(10) . .
O4 Mn7 Mn2 98.64(10) . .
O2 Mn7 Mn2 42.18(9) . .
O30 Mn7 Mn2 86.65(10) . .
O23 Mn7 Mn2 130.19(10) . .
Mn9 Mn7 Mn2 124.40(3) . .
O5 Mn7 Mn8 88.76(10) . .
O3 Mn7 Mn8 133.05(10) . .
O4 Mn7 Mn8 41.95(9) . .
O2 Mn7 Mn8 88.68(9) . .
O30 Mn7 Mn8 133.91(10) . .
O23 Mn7 Mn8 41.27(9) . .
Mn9 Mn7 Mn8 62.00(2) . .
Mn2 Mn7 Mn8 121.04(3) . .
O14 Mn8 O1 96.89(14) . .
O14 Mn8 O13 84.89(13) . .
O1 Mn8 O13 92.12(14) . .
O14 Mn8 O23 95.76(13) . .
O1 Mn8 O23 92.27(14) . .
O13 Mn8 O23 175.45(14) . .
O14 Mn8 O6 92.62(14) . .
O1 Mn8 O6 168.97(13) . .
O13 Mn8 O6 83.16(13) . .
O23 Mn8 O6 92.31(14) . .
O14 Mn8 O4 173.04(15) . .
O1 Mn8 O4 89.96(13) . .
O13 Mn8 O4 96.12(13) . .
O23 Mn8 O4 82.69(13) . .
O6 Mn8 O4 80.69(13) . .
O14 Mn8 Mn12 41.16(10) . .
O1 Mn8 Mn12 91.78(9) . .
O13 Mn8 Mn12 44.11(9) . .
O23 Mn8 Mn12 136.88(9) . .
O6 Mn8 Mn12 91.72(9) . .
O4 Mn8 Mn12 140.22(9) . .
O14 Mn8 Mn11 87.79(10) . .
O1 Mn8 Mn11 133.56(10) . .
O13 Mn8 Mn11 42.11(10) . .
O23 Mn8 Mn11 133.36(10) . .
O6 Mn8 Mn11 41.05(9) . .
O4 Mn8 Mn11 88.37(9) . .
Mn12 Mn8 Mn11 62.49(2) . .
O14 Mn8 Mn7 137.91(10) . .
O1 Mn8 Mn7 90.08(9) . .
O13 Mn8 Mn7 136.46(9) . .
O23 Mn8 Mn7 42.34(9) . .
O6 Mn8 Mn7 86.56(9) . .
O4 Mn8 Mn7 40.38(9) . .
Mn12 Mn8 Mn7 178.03(3) . .
Mn11 Mn8 Mn7 116.49(3) . .
O14 Mn8 Mn9 133.79(11) . .
O1 Mn8 Mn9 129.22(10) . .
O13 Mn8 Mn9 89.95(10) . .
O23 Mn8 Mn9 86.35(10) . .
O6 Mn8 Mn9 41.21(9) . .
O4 Mn8 Mn9 39.47(9) . .
Mn12 Mn8 Mn9 122.37(3) . .
Mn11 Mn8 Mn9 59.89(2) . .
Mn7 Mn8 Mn9 56.61(2) . .
O5 Mn9 O7 93.67(14) . .
O5 Mn9 O4 84.13(14) . .
O7 Mn9 O4 94.04(14) . .
O5 Mn9 O24 96.80(14) . .
O7 Mn9 O24 91.29(14) . .
O4 Mn9 O24 174.53(13) . .
O5 Mn9 O6 93.51(13) . .
O7 Mn9 O6 171.81(14) . .
O4 Mn9 O6 82.80(13) . .
O24 Mn9 O6 91.75(13) . .
O5 Mn9 O8 174.05(13) . .
O7 Mn9 O8 92.12(12) . .
O4 Mn9 O8 96.86(13) . .
O24 Mn9 O8 81.66(13) . .
O6 Mn9 O8 80.81(12) . .
O5 Mn9 Mn7 41.02(11) . .
O7 Mn9 Mn7 92.08(9) . .
O4 Mn9 Mn7 43.29(9) . .
O24 Mn9 Mn7 137.82(9) . .
O6 Mn9 Mn7 90.77(9) . .
O8 Mn9 Mn7 140.14(10) . .
O5 Mn9 Mn11 133.99(10) . .
O7 Mn9 Mn11 132.25(10) . .
O4 Mn9 Mn11 89.15(9) . .
O24 Mn9 Mn11 86.33(9) . .
O6 Mn9 Mn11 40.49(9) . .
O8 Mn9 Mn11 40.34(8) . .
Mn7 Mn9 Mn11 120.42(3) . .
O5 Mn9 Mn8 88.16(10) . .
O7 Mn9 Mn8 135.09(11) . .
O4 Mn9 Mn8 41.47(9) . .
O24 Mn9 Mn8 133.08(9) . .
O6 Mn9 Mn8 41.33(10) . .
O8 Mn9 Mn8 88.73(9) . .
Mn7 Mn9 Mn8 61.39(2) . .
Mn11 Mn9 Mn8 59.04(2) . .
O5 Mn9 Mn10 137.93(11) . 2_556
O7 Mn9 Mn10 89.27(9) . 2_556
O4 Mn9 Mn10 137.55(9) . 2_556
O24 Mn9 Mn10 41.15(9) . 2_556
O6 Mn9 Mn10 88.03(9) . 2_556
O8 Mn9 Mn10 40.70(10) . 2_556
Mn7 Mn9 Mn10 178.35(3) . 2_556
Mn11 Mn9 Mn10 59.09(2) . 2_556
Mn8 Mn9 Mn10 118.13(3) . 2_556
O12 Mn10 O10 85.35(14) . 2_556
O12 Mn10 O11 84.62(13) . .
O10 Mn10 O11 95.41(13) 2_556 .
O12 Mn10 O9 97.34(13) . .
O10 Mn10 O9 176.85(15) 2_556 .
O11 Mn10 O9 83.24(13) . .
O12 Mn10 O8 179.63(12) . 2_556
O10 Mn10 O8 95.02(14) 2_556 2_556
O11 Mn10 O8 95.32(14) . 2_556
O9 Mn10 O8 82.29(13) . 2_556
O12 Mn10 O24 97.57(14) . 2_556
O10 Mn10 O24 88.86(13) 2_556 2_556
O11 Mn10 O24 175.35(13) . 2_556
O9 Mn10 O24 92.40(12) . 2_556
O8 Mn10 O24 82.47(13) 2_556 2_556
O12 Mn10 Mn5 44.53(9) . .
O10 Mn10 Mn5 41.05(10) 2_556 .
O11 Mn10 Mn5 93.66(10) . .
O9 Mn10 Mn5 141.77(10) . .
O8 Mn10 Mn5 135.84(9) 2_556 .
O24 Mn10 Mn5 90.76(9) 2_556 .
O12 Mn10 Mn11 139.07(9) . 2_556
O10 Mn10 Mn11 135.56(11) 2_556 2_556
O11 Mn10 Mn11 89.00(10) . 2_556
O9 Mn10 Mn11 41.72(10) . 2_556
O8 Mn10 Mn11 40.57(9) 2_556 2_556
O24 Mn10 Mn11 86.66(9) 2_556 2_556
Mn5 Mn10 Mn11 175.87(3) . 2_556
O12 Mn10 Mn11 90.76(9) . .
O10 Mn10 Mn11 136.94(10) 2_556 .
O11 Mn10 Mn11 41.57(9) . .
O9 Mn10 Mn11 41.68(9) . .
O8 Mn10 Mn11 88.95(9) 2_556 .
O24 Mn10 Mn11 134.07(9) 2_556 .
Mn5 Mn10 Mn11 124.17(3) . .
Mn11 Mn10 Mn11 59.73(2) 2_556 .
O12 Mn10 Mn12 42.58(9) . .
O10 Mn10 Mn12 90.47(9) 2_556 .
O11 Mn10 Mn12 42.04(10) . .
O9 Mn10 Mn12 90.42(9) . .
O8 Mn10 Mn12 137.35(9) 2_556 .
O24 Mn10 Mn12 140.01(10) 2_556 .
Mn5 Mn10 Mn12 64.08(2) . .
Mn11 Mn10 Mn12 119.81(3) 2_556 .
Mn11 Mn10 Mn12 60.09(2) . .
O12 Mn10 Mn9 138.33(10) . 2_556
O10 Mn10 Mn9 89.53(9) 2_556 2_556
O11 Mn10 Mn9 137.05(10) . 2_556
O9 Mn10 Mn9 89.53(9) . 2_556
O8 Mn10 Mn9 41.74(9) 2_556 2_556
O24 Mn10 Mn9 40.91(10) 2_556 2_556
Mn5 Mn10 Mn9 116.41(3) . 2_556
Mn11 Mn10 Mn9 59.68(2) 2_556 2_556
Mn11 Mn10 Mn9 119.41(3) . 2_556
Mn12 Mn10 Mn9 179.08(3) . 2_556
O8 Mn11 O6 84.36(13) . .
O8 Mn11 O9 83.47(13) . 2_556
O6 Mn11 O9 96.69(14) . 2_556
O8 Mn11 O11 179.00(13) . .
O6 Mn11 O11 96.26(13) . .
O9 Mn11 O11 95.68(13) 2_556 .
O8 Mn11 O9 97.02(13) . .
O6 Mn11 O9 178.55(12) . .
O9 Mn11 O9 83.95(15) 2_556 .
O11 Mn11 O9 82.37(12) . .
O8 Mn11 O13 97.91(14) . .
O6 Mn11 O13 83.90(13) . .
O9 Mn11 O13 178.56(12) 2_556 .
O11 Mn11 O13 82.94(13) . .
O9 Mn11 O13 95.44(14) . .
O8 Mn11 Mn8 92.21(9) . .
O6 Mn11 Mn8 42.48(10) . .
O9 Mn11 Mn8 139.12(9) 2_556 .
O11 Mn11 Mn8 88.77(9) . .
O9 Mn11 Mn8 136.82(10) . .
O13 Mn11 Mn8 41.42(9) . .
O8 Mn11 Mn11 90.34(9) . 2_556
O6 Mn11 Mn11 138.72(11) . 2_556
O9 Mn11 Mn11 42.05(9) 2_556 2_556
O11 Mn11 Mn11 88.68(9) . 2_556
O9 Mn11 Mn11 41.90(10) . 2_556
O13 Mn11 Mn11 137.32(10) . 2_556
Mn8 Mn11 Mn11 177.33(4) . 2_556
O8 Mn11 Mn10 41.76(10) . 2_556
O6 Mn11 Mn10 90.84(10) . 2_556
O9 Mn11 Mn10 41.71(9) 2_556 2_556
O11 Mn11 Mn10 137.38(10) . 2_556
O9 Mn11 Mn10 90.50(9) . 2_556
O13 Mn11 Mn10 139.67(9) . 2_556
Mn8 Mn11 Mn10 122.30(3) . 2_556
Mn11 Mn11 Mn10 60.29(3) 2_556 2_556
O8 Mn11 Mn10 138.54(9) . .
O6 Mn11 Mn10 137.11(9) . .
O9 Mn11 Mn10 90.33(9) 2_556 .
O11 Mn11 Mn10 40.86(9) . .
O9 Mn11 Mn10 41.52(9) . .
O13 Mn11 Mn10 88.35(9) . .
Mn8 Mn11 Mn10 117.43(3) . .
Mn11 Mn11 Mn10 59.97(3) 2_556 .
Mn10 Mn11 Mn10 120.27(2) 2_556 .
O8 Mn11 Mn9 42.59(9) . .
O6 Mn11 Mn9 41.77(9) . .
O9 Mn11 Mn9 90.86(9) 2_556 .
O11 Mn11 Mn9 138.03(9) . .
O9 Mn11 Mn9 139.59(9) . .
O13 Mn11 Mn9 90.45(9) . .
Mn8 Mn11 Mn9 61.07(2) . .
Mn11 Mn11 Mn9 121.53(4) 2_556 .
Mn10 Mn11 Mn9 61.24(2) 2_556 .
Mn10 Mn11 Mn9 178.48(3) . .
O8 Mn11 Mn12 138.30(10) . .
O6 Mn11 Mn12 87.79(10) . .
O9 Mn11 Mn12 138.18(9) 2_556 .
O11 Mn11 Mn12 42.58(10) . .
O9 Mn11 Mn12 90.87(9) . .
O13 Mn11 Mn12 40.46(9) . .
Mn8 Mn11 Mn12 56.67(2) . .
Mn11 Mn11 Mn12 120.72(3) 2_556 .
Mn10 Mn11 Mn12 178.59(3) 2_556 .
Mn10 Mn11 Mn12 60.75(2) . .
Mn9 Mn11 Mn12 117.74(3) . .
O14 Mn12 O15 94.94(14) . .
O14 Mn12 O13 84.42(13) . .
O15 Mn12 O13 96.73(14) . .
O14 Mn12 O25 95.89(13) . .
O15 Mn12 O25 86.79(14) . .
O13 Mn12 O25 176.44(14) . .
O14 Mn12 O11 92.97(14) . .
O15 Mn12 O11 171.88(13) . .
O13 Mn12 O11 82.23(13) . .
O25 Mn12 O11 94.21(14) . .
O14 Mn12 O12 172.16(14) . .
O15 Mn12 O12 92.82(14) . .
O13 Mn12 O12 93.60(12) . .
O25 Mn12 O12 85.62(13) . .
O11 Mn12 O12 79.24(13) . .
O14 Mn12 Mn8 40.72(10) . .
O15 Mn12 Mn8 93.46(10) . .
O13 Mn12 Mn8 44.07(9) . .
O25 Mn12 Mn8 136.53(10) . .
O11 Mn12 Mn8 91.35(9) . .
O12 Mn12 Mn8 137.66(9) . .
O14 Mn12 Mn11 86.13(10) . .
O15 Mn12 Mn11 137.62(10) . .
O13 Mn12 Mn11 41.09(10) . .
O25 Mn12 Mn11 135.36(11) . .
O11 Mn12 Mn11 41.23(9) . .
O12 Mn12 Mn11 87.41(9) . .
Mn8 Mn12 Mn11 60.84(2) . .
O14 Mn12 Mn10 132.99(11) . .
O15 Mn12 Mn10 132.02(10) . .
O13 Mn12 Mn10 87.44(9) . .
O25 Mn12 Mn10 89.77(9) . .
O11 Mn12 Mn10 40.03(9) . .
O12 Mn12 Mn10 39.21(9) . .
Mn8 Mn12 Mn10 119.99(3) . .
Mn11 Mn12 Mn10 59.15(2) . .
O14 Mn12 Ni1 95.96(10) . .
O15 Mn12 Ni1 42.35(10) . .
O13 Mn12 Ni1 139.05(10) . .
O25 Mn12 Ni1 44.48(10) . .
O11 Mn12 Ni1 138.37(9) . .
O12 Mn12 Ni1 90.51(9) . .
Mn8 Mn12 Ni1 120.91(3) . .
Mn11 Mn12 Ni1 177.92(3) . .
Mn10 Mn12 Ni1 119.08(3) . .
O14 Mn12 Mn5 140.80(10) . .
O15 Mn12 Mn5 88.92(10) . .
O13 Mn12 Mn5 133.91(9) . .
O25 Mn12 Mn5 45.30(9) . .
O11 Mn12 Mn5 86.09(9) . .
O12 Mn12 Mn5 40.33(8) . .
Mn8 Mn12 Mn5 177.05(3) . .
Mn11 Mn12 Mn5 116.21(3) . .
Mn10 Mn12 Mn5 57.06(2) . .
Ni1 Mn12 Mn5 62.04(2) . .
Mn8 O1 Mn1 130.75(17) . .
Mn8 O1 Mn6 125.71(16) . .
Mn1 O1 Mn6 101.99(15) . .
Mn1 O2 Mn2 121.83(19) . .
Mn1 O2 Mn7 130.70(16) . .
Mn2 O2 Mn7 94.52(14) . .
Mn7 O3 Mn2 96.02(14) . .
Mn7 O3 Mn3 127.86(17) . .
Mn2 O3 Mn3 122.46(18) . .
Mn9 O4 Mn7 93.93(15) . .
Mn9 O4 Mn8 99.05(14) . .
Mn7 O4 Mn8 97.67(13) . .
Mn7 O5 Mn9 97.83(16) . .
Mn11 O6 Mn9 97.74(13) . .
Mn11 O6 Mn8 96.46(14) . .
Mn9 O6 Mn8 97.46(14) . .
Mn9 O7 Mn4 130.34(16) . .
Mn9 O7 Mn3 127.54(16) . .
Mn4 O7 Mn3 101.38(14) . .
Mn11 O8 Mn10 97.67(14) . 2_556
Mn11 O8 Mn9 97.07(13) . .
Mn10 O8 Mn9 97.57(14) 2_556 .
Mn10 O9 Mn11 96.57(14) . 2_556
Mn10 O9 Mn11 96.80(13) . .
Mn11 O9 Mn11 96.05(15) 2_556 .
Mn10 O10 Mn4 129.89(17) 2_556 .
Mn10 O10 Mn5 98.54(15) 2_556 2_556
Mn4 O10 Mn5 121.73(16) . 2_556
Mn10 O11 Mn11 97.57(13) . .
Mn10 O11 Mn12 97.94(15) . .
Mn11 O11 Mn12 96.19(14) . .
Mn10 O12 Mn12 98.21(15) . .
Mn10 O12 Mn5 95.01(14) . .
Mn12 O12 Mn5 99.80(13) . .
Mn8 O13 Mn12 91.83(13) . .
Mn8 O13 Mn11 96.47(15) . .
Mn12 O13 Mn11 98.45(14) . .
Mn8 O14 Mn12 98.12(14) . .
Mn12 O15 Mn6 128.30(17) . .
Mn12 O15 Ni1 100.48(15) . .
Mn6 O15 Ni1 115.73(15) . .
C1 O16 Mn1 124.9(3) . .
C1 O16 Mn6 125.4(3) . .
Mn1 O16 Mn6 100.26(15) . .
C2 O17 Mn1 122.8(3) . .
C3 O18 Mn3 123.8(3) . .
C4 O19 Mn3 133.0(3) . .
C4 O19 Mn4 126.1(3) . .
Mn3 O19 Mn4 100.76(14) . .
C5 O20 Mn5 121.8(3) . .
C5 O20 Ni1 117.6(3) . .
Mn5 O20 Ni1 105.32(16) . .
C6 O21 Ni1 123.9(3) . .
C7 O22 Mn6 121.8(3) . .
C8 O23 Mn8 118.6(3) . .
C8 O23 Mn7 119.9(3) . .
Mn8 O23 Mn7 96.39(13) . .
C9 O24 Mn9 121.4(3) . .
C9 O24 Mn10 122.7(3) . 2_556
Mn9 O24 Mn10 97.94(15) . 2_556
C10 O25 Mn12 120.1(3) . .
C10 O25 Ni1 121.7(3) . .
Mn12 O25 Ni1 95.76(14) . .
C10 O25 Mn5 123.1(3) . .
Mn12 O25 Mn5 96.15(12) . .
Ni1 O25 Mn5 93.14(13) . .
C11 O27 Mn1 136.9(3) . .
C11 O28 Mn2 128.2(3) . .
C14 O29 Mn2 123.0(3) . .
C14 O30 Mn7 126.9(3) . .
C17 O31 Mn2 130.0(3) . .
C17 O32 Mn3 135.5(3) . .
C20 O33 Mn2 129.0(4) . .
C20 O34 Mn3 130.1(3) . .
C23 O35 Mn4 128.4(3) . 2_556
C23 O36 Mn5 129.1(4) . .
C26 O37 Mn4 130.5(4) . .
C26 O38 Mn5 131.4(3) 2_556 .
C29 O39 Ni1 126.4(3) . .
C29 O40 Mn6 135.9(4) . .
C32 O41 Ni1 131.5(3) . .
C32 O42 Mn6 128.6(3) . .
O16 C1 H1A 109.5 . .
O16 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O16 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O17 C2 H2A 109.5 . .
O17 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
O17 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O18 C3 H3A 109.5 . .
O18 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
O18 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
O19 C4 H4A 109.5 . .
O19 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
O19 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O20 C5 H5A 109.5 . .
O20 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
O20 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O21 C6 H6A 109.5 . .
O21 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
O21 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
O22 C7 H7A 109.5 . .
O22 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
O22 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O23 C8 H8A 109.5 . .
O23 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O23 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O24 C9 H9A 109.5 . .
O24 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O24 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O25 C10 H10A 109.5 . .
O25 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
O25 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O28 C11 O27 124.9(5) . .
O28 C11 C12 118.8(4) . .
O27 C11 C12 116.3(4) . .
C13 C12 C11 116.2(5) . .
C13 C12 H12A 108.2 . .
C11 C12 H12A 108.2 . .
C13 C12 H12B 108.2 . .
C11 C12 H12B 108.2 . .
H12A C12 H12B 107.4 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O29 C14 O30 125.4(4) . .
O29 C14 C15 118.5(4) . .
O30 C14 C15 116.1(5) . .
C16 C15 C14 115.4(4) . .
C16 C15 H15A 108.4 . .
C14 C15 H15A 108.4 . .
C16 C15 H15B 108.4 . .
C14 C15 H15B 108.4 . .
H15A C15 H15B 107.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O32 C17 O31 126.1(4) . .
O32 C17 C18 116.6(4) . .
O31 C17 C18 117.3(4) . .
C19 C18 C17 115.7(4) . .
C19 C18 H18A 108.4 . .
C17 C18 H18A 108.4 . .
C19 C18 H18B 108.4 . .
C17 C18 H18B 108.4 . .
H18A C18 H18B 107.4 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O34 C20 O33 123.9(5) . .
O34 C20 C21 118.5(4) . .
O33 C20 C21 117.7(5) . .
C22 C21 C20 113.3(6) . .
C22 C21 H21A 108.9 . .
C20 C21 H21A 108.9 . .
C22 C21 H21B 108.9 . .
C20 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O36 C23 O35 125.4(5) . .
O36 C23 C24 115.1(5) . .
O35 C23 C24 119.3(5) . .
C25 C24 C23 114.7(5) . .
C25 C24 H24A 108.6 . .
C23 C24 H24A 108.6 . .
C25 C24 H24B 108.6 . .
C23 C24 H24B 108.6 . .
H24A C24 H24B 107.6 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O38 C26 O37 124.1(4) 2_556 .
O38 C26 C27 119.6(5) 2_556 .
O37 C26 C27 116.2(5) . .
C28 C27 C26 116.4(6) . .
C28 C27 H27A 108.2 . .
C26 C27 H27A 108.2 . .
C28 C27 H27B 108.2 . .
C26 C27 H27B 108.2 . .
H27A C27 H27B 107.3 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O39 C29 O40 126.5(5) . .
O39 C29 C30 118.9(5) . .
O40 C29 C30 114.6(6) . .
C31 C30 C29 117.4(6) . .
C31 C30 H30A 107.9 . .
C29 C30 H30A 107.9 . .
C31 C30 H30B 107.9 . .
C29 C30 H30B 107.9 . .
H30A C30 H30B 107.2 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O41 C32 O42 125.2(5) . .
O41 C32 C33 118.0(5) . .
O42 C32 C33 116.8(4) . .
C32 C33 C34 115.8(5) . .
C32 C33 H33A 108.3 . .
C34 C33 H33A 108.3 . .
C32 C33 H33B 108.3 . .
C34 C33 H33B 108.3 . .
H33A C33 H33B 107.4 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O41 2.001(3) .
Ni1 O39 2.010(4) .
Ni1 O15 2.047(3) .
Ni1 O20 2.059(3) .
Ni1 O21 2.083(3) .
Ni1 O25 2.104(3) .
Ni1 Mn12 2.9884(9) .
Mn1 O2 1.864(3) .
Mn1 O1 1.886(3) .
Mn1 O16 1.922(3) .
Mn1 O27 1.939(3) .
Mn1 O17 2.170(3) .
Mn1 Mn6 2.9769(9) .
Mn2 O3 1.883(3) .
Mn2 O2 1.885(3) .
Mn2 O31 1.950(3) .
Mn2 O28 1.957(3) .
Mn2 O33 2.143(4) .
Mn2 O29 2.250(3) .
Mn2 Mn7 2.7991(10) .
Mn3 O3 1.889(3) .
Mn3 O19 1.905(3) .
Mn3 O7 1.907(3) .
Mn3 O32 1.965(3) .
Mn3 O34 2.174(4) .
Mn3 O18 2.260(4) .
Mn3 Mn4 2.9436(9) .
Mn4 O10 1.881(3) .
Mn4 O7 1.898(3) .
Mn4 O19 1.916(3) .
Mn4 O37 1.940(3) .
Mn4 O43 2.249(4) .
Mn4 O35 2.267(4) 2_556
Mn5 O20 1.863(3) .
Mn5 O10 1.899(3) 2_556
Mn5 O12 2.013(3) .
Mn5 O36 2.028(3) .
Mn5 O38 2.058(4) .
Mn5 O25 2.192(3) .
Mn5 Mn10 2.8603(10) .
Mn5 Mn12 3.0655(9) .
Mn6 O15 1.843(3) .
Mn6 O1 1.944(3) .
Mn6 O16 1.956(3) .
Mn6 O40 1.967(4) .
Mn6 O42 2.238(3) .
Mn6 O22 2.242(3) .
Mn7 O5 1.825(3) .
Mn7 O3 1.883(3) .
Mn7 O4 1.893(3) .
Mn7 O2 1.926(3) .
Mn7 O30 1.950(3) .
Mn7 O23 1.963(3) .
Mn7 Mn9 2.7540(9) .
Mn7 Mn8 2.8955(9) .
Mn8 O14 1.799(3) .
Mn8 O1 1.869(3) .
Mn8 O13 1.900(3) .
Mn8 O23 1.922(3) .
Mn8 O6 1.939(3) .
Mn8 O4 1.953(3) .
Mn8 Mn12 2.7302(9) .
Mn8 Mn11 2.8533(8) .
Mn8 Mn9 2.9121(9) .
Mn9 O5 1.829(3) .
Mn9 O7 1.872(3) .
Mn9 O4 1.875(3) .
Mn9 O24 1.933(3) .
Mn9 O6 1.935(3) .
Mn9 O8 1.963(3) .
Mn9 Mn11 2.8783(9) .
Mn9 Mn10 2.9232(9) 2_556
Mn10 O12 1.863(3) .
Mn10 O10 1.875(3) 2_556
Mn10 O11 1.894(3) .
Mn10 O9 1.916(3) .
Mn10 O8 1.923(3) 2_556
Mn10 O24 1.942(3) 2_556
Mn10 Mn11 2.8610(9) 2_556
Mn10 Mn11 2.8703(9) .
Mn10 Mn12 2.9170(9) .
Mn10 Mn9 2.9232(9) 2_556
Mn11 O8 1.877(3) .
Mn11 O6 1.886(3) .
Mn11 O9 1.917(3) 2_556
Mn11 O11 1.921(3) .
Mn11 O9 1.922(3) .
Mn11 O13 1.926(3) .
Mn11 Mn11 2.8540(12) 2_556
Mn11 Mn10 2.8610(9) 2_556
Mn11 Mn12 2.8980(9) .
Mn12 O14 1.815(3) .
Mn12 O15 1.836(3) .
Mn12 O13 1.901(3) .
Mn12 O25 1.921(3) .
Mn12 O11 1.972(3) .
Mn12 O12 1.994(3) .
O8 Mn10 1.923(3) 2_556
O9 Mn11 1.917(3) 2_556
O10 Mn10 1.875(3) 2_556
O10 Mn5 1.899(3) 2_556
O16 C1 1.434(6) .
O17 C2 1.441(6) .
O18 C3 1.442(7) .
O19 C4 1.392(5) .
O20 C5 1.414(6) .
O21 C6 1.414(6) .
O22 C7 1.438(7) .
O23 C8 1.441(6) .
O24 C9 1.438(6) .
O24 Mn10 1.942(3) 2_556
O25 C10 1.446(6) .
O27 C11 1.274(6) .
O28 C11 1.245(6) .
O29 C14 1.246(6) .
O30 C14 1.266(6) .
O31 C17 1.257(6) .
O32 C17 1.246(6) .
O33 C20 1.265(6) .
O34 C20 1.264(6) .
O35 C23 1.271(7) .
O35 Mn4 2.267(4) 2_556
O36 C23 1.257(6) .
O37 C26 1.283(6) .
O38 C26 1.263(7) 2_556
O39 C29 1.237(7) .
O40 C29 1.280(6) .
O41 C32 1.249(6) .
O42 C32 1.276(6) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.504(7) .
C12 C13 1.475(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.518(7) .
C15 C16 1.499(9) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.511(7) .
C18 C19 1.503(7) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.496(8) .
C21 C22 1.458(12) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.524(8) .
C24 C25 1.474(10) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 O38 1.263(7) 2_556
C26 C27 1.492(7) .
C27 C28 1.452(7) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 C30 1.519(9) .
C30 C31 1.493(9) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.494(7) .
C33 C34 1.503(9) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 295 57 ' '
2 0.500 1.000 0.500 258 62 ' '
