#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:27:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179378 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/75/4327559.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_4327559
loop_
_publ_author_name
'Sheila M. J. Aubin'
'Ziming Sun'
'Hilary J. Eppley'
'Evan M. Rumberger'
'Ilia A. Guzei'
'Kirsten Folting'
'Peter K. Gantzel'
'Arnold L. Rheingold'
'George Christou'
'David N. Hendrickson'
_publ_contact_author
;
     David N. Hendrickson
     Department of Chemistry and Biochemistry-0358
     University of California at San Diego
     La Jolla, CA 92093
;
_publ_section_title
;
 Single-Molecule Magnets: Jahn-Teller Isomerism and the Origin of Two
 Magnetization Relaxation Processes in Mn12 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2127
_journal_page_last               2146
_journal_paper_doi               10.1021/ic000911+
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C136 H128 Mn12 O50'
_chemical_formula_weight         3221.66
_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                 125.84
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.4589(5)
_cell_length_b                   18.2288(2)
_cell_length_c                   26.5882(4)
_cell_measurement_temperature    193(2)
_cell_volume                     15896.3(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2174
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17138
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.994
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             6576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.490
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.958
_refine_ls_goodness_of_fit_obs   1.183
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         17123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_restrained_S_obs      1.183
_refine_ls_R_factor_all          0.2154
_refine_ls_R_factor_obs          0.1021
_refine_ls_shift/esd_max         0.579
_refine_ls_shift/esd_mean        0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1543P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3220
_refine_ls_wR_factor_obs         0.2488
_reflns_number_observed          7155
_reflns_number_total             17138
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0009112B_3.cif
_cod_data_source_block           complex6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1543P)^2^+0.0000P] 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^)+(0.1543P)^2^+0.0000P] 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        15897.1(4)
_cod_database_code               4327559
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 0.09052(4) 1.41746(7) 0.37705(6) 0.0240(3) Uani 1 d .
Mn2 Mn 0.02766(4) 1.31451(6) 0.31532(6) 0.0206(3) Uani 1 d .
Mn3 Mn -0.03529(4) 1.19962(6) 0.24998(6) 0.0228(3) Uani 1 d .
Mn4 Mn -0.09350(5) 1.08833(7) 0.19751(7) 0.0279(4) Uani 1 d .
Mn5 Mn 0.0000 1.48720(9) 0.2500 0.0232(5) Uani 1 d S
Mn6 Mn 0.0000 1.02353(9) 0.2500 0.0303(5) Uani 1 d S
Mn7 Mn 0.12624(4) 1.24910(7) 0.38662(6) 0.0259(3) Uani 1 d .
O1 O 0.0936(2) 1.0548(3) 0.3819(3) 0.038(2) Uani 1 d .
O2 O 0.0301(3) 1.0190(4) 0.3418(4) 0.058(2) Uani 1 d .
O11 O -0.0429(2) 1.2018(3) 0.3145(3) 0.0292(15) Uani 1 d .
O12 O -0.0939(2) 1.1206(3) 0.2779(3) 0.035(2) Uani 1 d .
O21 O -0.0351(3) 0.9412(3) 0.2471(4) 0.063(3) Uani 1 d .
O22 O -0.0940(2) 0.9861(3) 0.2205(3) 0.044(2) Uani 1 d .
O31 O -0.1521(2) 1.0805(3) 0.1418(3) 0.035(2) Uani 1 d .
O32 O -0.1700(2) 1.1756(3) 0.0769(3) 0.044(2) Uani 1 d .
O41 O 0.1426(2) 1.3127(3) 0.3374(3) 0.036(2) Uani 1 d .
O42 O 0.1077(2) 1.4181(3) 0.3110(3) 0.0279(14) Uani 1 d .
O51 O 0.0335(2) 1.5682(3) 0.3061(3) 0.034(2) Uani 1 d .
O52 O 0.0949(2) 1.5241(3) 0.3815(3) 0.031(2) Uani 1 d .
O61 O 0.1659(2) 1.2993(3) 0.4657(3) 0.037(2) Uani 1 d .
O62 O 0.1462(2) 1.4175(3) 0.4495(3) 0.0287(15) Uani 1 d .
O71 O 0.0704(2) 1.4120(3) 0.4393(3) 0.031(2) Uani 1 d .
O72 O 0.0201(2) 1.3290(3) 0.3805(3) 0.0261(14) Uani 1 d .
O101 O 0.0837(2) 1.3158(3) 0.3699(3) 0.0201(13) Uani 1 d .
O102 O 0.0339(2) 1.4173(3) 0.3127(3) 0.0218(13) Uani 1 d .
O103 O 0.0224(2) 1.2084(3) 0.3096(3) 0.0202(13) Uani 1 d .
O104 O -0.0307(2) 1.3058(3) 0.2535(2) 0.0165(12) Uani 1 d .
O105 O -0.0371(2) 1.0978(3) 0.2467(3) 0.0270(15) Uani 1 d .
O106 O -0.0906(2) 1.1926(3) 0.1859(3) 0.0256(14) Uani 1 d .
O107 O 0.1058(4) 1.1920(5) 0.4433(4) 0.102(4) Uani 1 d .
O108 O 0.0394(2) 1.4833(3) 0.2148(3) 0.038(2) Uani 1 d .
C1 C 0.0654(4) 1.0357(6) 0.3870(5) 0.041(3) Uani 1 d .
C2 C 0.0723(5) 1.0342(7) 0.4491(6) 0.068(4) Uani 1 d .
C3 C 0.1126(5) 1.0359(7) 0.5033(6) 0.088(5) Uani 1 d .
H3A H 0.1354(5) 1.0361(7) 0.5015(6) 0.105 Uiso 1 calc R
C4 C 0.1175(9) 1.0372(10) 0.5593(8) 0.149(11) Uani 1 d .
H4A H 0.1445(9) 1.0317(10) 0.5957(8) 0.178 Uiso 1 calc R
C5 C 0.0897(11) 1.0450(11) 0.5670(10) 0.168(14) Uani 1 d .
C6 C 0.0472(7) 1.0391(11) 0.5108(10) 0.136(9) Uani 1 d .
H6A H 0.0247(7) 1.0366(11) 0.5133(10) 0.164 Uiso 1 calc R
C7 C 0.0421(6) 1.0375(8) 0.4551(8) 0.102(6) Uani 1 d .
H7A H 0.0150(6) 1.0389(8) 0.4183(8) 0.122 Uiso 1 calc R
C8 C 0.0938(9) 1.0494(12) 0.6305(9) 0.204(14) Uani 1 d .
H8A H 0.0666(9) 1.0551(12) 0.6213(9) 0.306 Uiso 1 calc R
H8B H 0.1108(9) 1.0915(12) 0.6548(9) 0.306 Uiso 1 calc R
H8C H 0.1063(9) 1.0042(12) 0.6543(9) 0.306 Uiso 1 calc R
C11 C -0.0665(4) 1.1604(5) 0.3205(5) 0.039(3) Uani 1 d .
C12 C -0.0595(3) 1.1624(5) 0.3822(5) 0.037(3) Uani 1 d .
C13 C -0.0221(4) 1.1860(5) 0.4348(5) 0.047(3) Uani 1 d .
H13A H -0.0012(4) 1.2019(5) 0.4314(5) 0.057 Uiso 1 calc R
C14 C -0.0156(4) 1.1863(6) 0.4929(5) 0.061(4) Uani 1 d .
H14A H 0.0104(4) 1.2012(6) 0.5282(5) 0.073 Uiso 1 calc R
C15 C -0.0440(5) 1.1667(8) 0.5013(6) 0.074(4) Uani 1 d .
C16 C -0.0830(6) 1.1441(9) 0.4475(7) 0.103(6) Uani 1 d .
H16A H -0.1045(6) 1.1316(9) 0.4506(7) 0.124 Uiso 1 calc R
C17 C -0.0886(4) 1.1410(7) 0.3899(5) 0.066(4) Uani 1 d .
H17A H -0.1137(4) 1.1230(7) 0.3548(5) 0.079 Uiso 1 calc R
C18 C -0.0360(6) 1.1653(11) 0.5647(7) 0.146(9) Uani 1 d .
H18A H -0.0608(6) 1.1497(11) 0.5603(7) 0.219 Uiso 1 calc R
H18B H -0.0283(6) 1.2145(11) 0.5830(7) 0.219 Uiso 1 calc R
H18C H -0.0139(6) 1.1309(11) 0.5918(7) 0.219 Uiso 1 calc R
C21 C -0.0678(4) 0.9367(5) 0.2395(5) 0.034(2) Uani 1 d .
C22 C -0.0796(4) 0.8633(5) 0.2520(5) 0.040(3) Uani 1 d .
C23 C -0.0500(4) 0.8089(6) 0.2815(5) 0.058(3) Uani 1 d .
H23A H -0.0228(4) 0.8186(6) 0.2952(5) 0.069 Uiso 1 calc R
C24 C -0.0606(5) 0.7403(6) 0.2908(6) 0.078(5) Uani 1 d .
H24A H -0.0402(5) 0.7037(6) 0.3126(6) 0.094 Uiso 1 calc R
C25 C -0.0991(6) 0.7247(6) 0.2695(7) 0.078(5) Uani 1 d .
C26 C -0.1294(5) 0.7791(7) 0.2399(6) 0.080(5) Uani 1 d .
H26A H -0.1565(5) 0.7689(7) 0.2261(6) 0.096 Uiso 1 calc R
C27 C -0.1185(4) 0.8503(6) 0.2310(6) 0.062(4) Uani 1 d .
H27A H -0.1385(4) 0.8879(6) 0.2105(6) 0.074 Uiso 1 calc R
C28 C -0.1119(6) 0.6462(7) 0.2763(8) 0.138(8) Uani 1 d .
H28A H -0.1411(6) 0.6456(7) 0.2578(8) 0.208 Uiso 1 calc R
H28B H -0.0964(6) 0.6333(7) 0.3203(8) 0.208 Uiso 1 calc R
H28C H -0.1060(6) 0.6104(7) 0.2549(8) 0.208 Uiso 1 calc R
C31 C -0.1754(3) 1.1112(5) 0.0897(5) 0.030(2) Uani 1 d .
C32 C -0.2110(3) 1.0719(4) 0.0366(5) 0.028(2) Uani 1 d .
C33 C -0.2173(4) 0.9974(5) 0.0452(5) 0.049(3) Uani 1 d .
H33A H -0.1993(4) 0.9744(5) 0.0844(5) 0.058 Uiso 1 calc R
C34 C -0.2497(4) 0.9586(6) -0.0038(6) 0.059(3) Uani 1 d .
H34A H -0.2536(4) 0.9089(6) 0.0023(6) 0.070 Uiso 1 calc R
C35 C -0.2766(4) 0.9907(5) -0.0618(5) 0.045(3) Uani 1 d .
C36 C -0.2713(4) 1.0651(6) -0.0682(6) 0.055(3) Uani 1 d .
H36A H -0.2906(4) 1.0896(6) -0.1060(6) 0.066 Uiso 1 calc R
C37 C -0.2386(3) 1.1028(6) -0.0201(5) 0.043(3) Uani 1 d .
H37A H -0.2349(3) 1.1525(6) -0.0266(5) 0.052 Uiso 1 calc R
C38 C -0.3131(4) 0.9489(6) -0.1161(6) 0.063(4) Uani 1 d .
H38A H -0.3281(4) 0.9810(6) -0.1525(6) 0.094 Uiso 1 calc R
H38B H -0.3311(4) 0.9334(6) -0.1048(6) 0.094 Uiso 1 calc R
H38C H -0.3033(4) 0.9057(6) -0.1258(6) 0.094 Uiso 1 calc R
C41 C 0.1266(3) 1.3684(5) 0.3037(4) 0.031(2) Uani 1 d .
C42 C 0.1312(3) 1.3764(5) 0.2515(5) 0.038(3) Uani 1 d .
C43 C 0.1383(4) 1.3170(6) 0.2269(5) 0.050(3) Uani 1 d .
H43A H 0.1393(4) 1.2693(6) 0.2424(5) 0.060 Uiso 1 calc R
C44 C 0.1439(4) 1.3243(6) 0.1800(6) 0.062(4) Uani 1 d .
H44A H 0.1502(4) 1.2825(6) 0.1658(6) 0.075 Uiso 1 calc R
C45 C 0.1403(4) 1.3932(8) 0.1541(6) 0.064(4) Uani 1 d .
C46 C 0.1329(4) 1.4541(7) 0.1783(6) 0.061(4) Uani 1 d .
H46A H 0.1317(4) 1.5017(7) 0.1628(6) 0.073 Uiso 1 calc R
C47 C 0.1274(3) 1.4450(6) 0.2256(5) 0.044(3) Uani 1 d .
H47A H 0.1209(3) 1.4864(6) 0.2400(5) 0.053 Uiso 1 calc R
C48 C 0.1484(5) 1.3999(9) 0.1043(7) 0.104(6) Uani 1 d .
H48A H 0.1446(5) 1.4510(9) 0.0905(7) 0.157 Uiso 1 calc R
H48B H 0.1293(5) 1.3685(9) 0.0689(7) 0.157 Uiso 1 calc R
H48C H 0.1764(5) 1.3846(9) 0.1220(7) 0.157 Uiso 1 calc R
C51 C 0.0700(3) 1.5753(4) 0.3525(4) 0.022(2) Uani 1 d .
C52 C 0.0866(3) 1.6514(4) 0.3749(5) 0.030(2) Uani 1 d .
C53 C 0.0617(3) 1.7124(5) 0.3428(5) 0.039(3) Uani 1 d .
H53A H 0.0343(3) 1.7058(5) 0.3077(5) 0.047 Uiso 1 calc R
C54 C 0.0776(4) 1.7822(5) 0.3628(6) 0.049(3) Uani 1 d .
H54A H 0.0608(4) 1.8236(5) 0.3413(6) 0.059 Uiso 1 calc R
C55 C 0.1178(4) 1.7928(6) 0.4140(6) 0.055(3) Uani 1 d .
C56 C 0.1412(4) 1.7301(6) 0.4464(7) 0.070(4) Uani 1 d .
H56A H 0.1682(4) 1.7361(6) 0.4827(7) 0.084 Uiso 1 calc R
C57 C 0.1259(4) 1.6605(5) 0.4268(6) 0.051(3) Uani 1 d .
H57A H 0.1423(4) 1.6190(5) 0.4489(6) 0.062 Uiso 1 calc R
C58 C 0.1355(5) 1.8703(6) 0.4366(7) 0.091(5) Uani 1 d .
H58A H 0.1640(5) 1.8667(6) 0.4728(7) 0.137 Uiso 1 calc R
H58B H 0.1197(5) 1.8965(6) 0.4482(7) 0.137 Uiso 1 calc R
H58C H 0.1340(5) 1.8970(6) 0.4034(7) 0.137 Uiso 1 calc R
C61 C 0.1700(3) 1.3663(5) 0.4830(4) 0.031(2) Uani 1 d .
C62 C 0.2052(3) 1.3834(5) 0.5467(4) 0.032(2) Uani 1 d .
C63 C 0.2096(3) 1.4513(6) 0.5738(5) 0.048(3) Uani 1 d .
H63A H 0.1893(3) 1.4878(6) 0.5510(5) 0.058 Uiso 1 calc R
C64 C 0.2425(4) 1.4664(7) 0.6320(6) 0.066(4) Uani 1 d .
H64A H 0.2440(4) 1.5132(7) 0.6488(6) 0.079 Uiso 1 calc R
C65 C 0.2735(4) 1.4181(8) 0.6679(5) 0.061(4) Uani 1 d .
C66 C 0.2705(4) 1.3500(7) 0.6426(5) 0.057(3) Uani 1 d .
H66A H 0.2920(4) 1.3155(7) 0.6657(5) 0.068 Uiso 1 calc R
C67 C 0.2361(4) 1.3309(6) 0.5830(5) 0.054(3) Uani 1 d .
H67A H 0.2338(4) 1.2830(6) 0.5672(5) 0.065 Uiso 1 calc R
C68 C 0.3109(4) 1.4359(10) 0.7324(6) 0.103(6) Uani 1 d .
H68A H 0.3290(4) 1.3931(10) 0.7493(6) 0.155 Uiso 1 calc R
H68B H 0.3025(4) 1.4484(10) 0.7593(6) 0.155 Uiso 1 calc R
H68C H 0.3253(4) 1.4776(10) 0.7302(6) 0.155 Uiso 1 calc R
C71 C 0.0398(3) 1.3759(5) 0.4262(4) 0.030(2) Uani 1 d .
C72 C 0.0219(3) 1.3867(4) 0.4614(4) 0.026(2) Uani 1 d .
C73 C 0.0455(4) 1.4214(5) 0.5205(5) 0.043(3) Uani 1 d .
H73A H 0.0719(4) 1.4399(5) 0.5365(5) 0.052 Uiso 1 calc R
C74 C 0.0295(4) 1.4280(5) 0.5545(5) 0.040(3) Uani 1 d .
H74A H 0.0456(4) 1.4503(5) 0.5943(5) 0.048 Uiso 1 calc R
C75 C -0.0083(4) 1.4036(5) 0.5324(5) 0.043(3) Uani 1 d .
C76 C -0.0322(4) 1.3708(5) 0.4732(5) 0.043(3) Uani 1 d .
H76A H -0.0588(4) 1.3534(5) 0.4572(5) 0.052 Uiso 1 calc R
C77 C -0.0171(3) 1.3639(5) 0.4383(5) 0.035(2) Uani 1 d .
H77A H -0.0337(3) 1.3431(5) 0.3979(5) 0.041 Uiso 1 calc R
C78 C -0.0252(4) 1.4099(6) 0.5709(6) 0.059(4) Uani 1 d .
H78A H -0.0528(4) 1.3894(6) 0.5474(6) 0.088 Uiso 1 calc R
H78B H -0.0260(4) 1.4616(6) 0.5802(6) 0.088 Uiso 1 calc R
H78C H -0.0076(4) 1.3826(6) 0.6098(6) 0.088 Uiso 1 calc R
C100 C 0.3970(9) 1.7415(15) 0.9244(14) 0.078(8) Uiso 0.50 d P
C101 C 0.3620(11) 1.7889(19) 0.9129(17) 0.101(10) Uiso 0.50 d P
C102 C 0.3305(14) 1.8285(25) 0.8558(21) 0.139(15) Uiso 0.50 d P
C103 C 0.3169(20) 1.7474(37) 0.8448(30) 0.217(26) Uiso 0.50 d P
C104 C 0.2855(23) 1.6778(40) 0.8272(33) 0.253(30) Uiso 0.50 d P
C105 C 0.2532(15) 1.5698(26) 0.7976(23) 0.162(18) Uiso 0.50 d P
C106 C 0.2526(19) 1.4401(34) 0.8143(30) 0.208(24) Uiso 0.50 d P
C107 C 0.2831(18) 1.3816(34) 0.8572(27) 0.179(20) Uiso 0.50 d P
C108 C 0.2809(31) 1.3013(55) 0.8750(46) 0.273(43) Uiso 0.50 d P
C109 C 0.2557(39) 1.3083(74) 0.8321(60) 0.392(74) Uiso 0.50 d P
C110 C 0.2570(21) 1.2112(42) 0.8776(34) 0.259(30) Uiso 0.50 d P
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'
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
O101 Mn1 O102 83.0(2) . .
O101 Mn1 O62 96.8(2) . .
O102 Mn1 O62 172.9(2) . .
O101 Mn1 O52 177.3(3) . .
O102 Mn1 O52 94.3(2) . .
O62 Mn1 O52 85.9(3) . .
O101 Mn1 O71 86.3(2) . .
O102 Mn1 O71 84.1(2) . .
O62 Mn1 O71 88.8(2) . .
O52 Mn1 O71 93.3(2) . .
O101 Mn1 O42 91.2(2) . .
O102 Mn1 O42 93.4(2) . .
O62 Mn1 O42 93.7(2) . .
O52 Mn1 O42 89.1(2) . .
O71 Mn1 O42 176.6(2) . .
O101 Mn1 Mn2 40.8(2) . .
O102 Mn1 Mn2 42.6(2) . .
O62 Mn1 Mn2 135.9(2) . .
O52 Mn1 Mn2 136.5(2) . .
O71 Mn1 Mn2 78.7(2) . .
O42 Mn1 Mn2 97.9(2) . .
O101 Mn2 O102 83.6(2) . .
O101 Mn2 O104 90.9(2) . 2
O102 Mn2 O104 87.9(2) . 2
O101 Mn2 O104 174.4(2) . .
O102 Mn2 O104 99.9(2) . .
O104 Mn2 O104 84.9(2) 2 .
O101 Mn2 O103 95.9(2) . .
O102 Mn2 O103 172.5(2) . .
O104 Mn2 O103 84.7(2) 2 .
O104 Mn2 O103 80.1(2) . .
O101 Mn2 O72 93.4(3) . .
O102 Mn2 O72 89.5(2) . .
O104 Mn2 O72 174.7(2) 2 .
O104 Mn2 O72 91.0(2) . .
O103 Mn2 O72 97.9(2) . .
O101 Mn2 Mn1 41.5(2) . .
O102 Mn2 Mn1 42.5(2) . .
O104 Mn2 Mn1 94.1(2) 2 .
O104 Mn2 Mn1 142.3(2) . .
O103 Mn2 Mn1 137.4(2) . .
O72 Mn2 Mn1 87.1(2) . .
O101 Mn2 Mn2 133.8(2) . 2
O102 Mn2 Mn2 88.9(2) . 2
O104 Mn2 Mn2 43.2(2) 2 2
O104 Mn2 Mn2 42.46(14) . 2
O103 Mn2 Mn2 86.1(2) . 2
O72 Mn2 Mn2 132.1(2) . 2
Mn1 Mn2 Mn2 121.09(5) . 2
O101 Mn2 Mn3 88.1(2) . 2
O102 Mn2 Mn3 129.7(2) . 2
O104 Mn2 Mn3 42.70(14) 2 2
O104 Mn2 Mn3 86.34(15) . 2
O103 Mn2 Mn3 42.80(15) . 2
O72 Mn2 Mn3 140.5(2) . 2
Mn1 Mn2 Mn3 117.76(6) . 2
Mn2 Mn2 Mn3 62.69(4) 2 2
O101 Mn2 Mn3 135.4(2) . .
O102 Mn2 Mn3 140.0(2) . .
O104 Mn2 Mn3 84.0(2) 2 .
O104 Mn2 Mn3 40.52(15) . .
O103 Mn2 Mn3 39.6(2) . .
O72 Mn2 Mn3 95.1(2) . .
Mn1 Mn2 Mn3 176.50(6) . .
Mn2 Mn2 Mn3 59.10(4) 2 .
Mn3 Mn2 Mn3 58.93(6) 2 .
O105 Mn3 O106 84.0(3) . .
O105 Mn3 O103 96.8(3) . .
O106 Mn3 O103 174.3(2) . .
O105 Mn3 O11 92.3(2) . .
O106 Mn3 O11 94.8(3) . .
O103 Mn3 O11 90.8(3) . .
O105 Mn3 O104 176.9(2) . .
O106 Mn3 O104 98.2(2) . .
O103 Mn3 O104 80.9(2) . .
O11 Mn3 O104 89.8(2) . .
O105 Mn3 O103 93.8(2) . 2
O106 Mn3 O103 90.8(2) . 2
O103 Mn3 O103 83.6(3) . 2
O11 Mn3 O103 172.2(2) . 2
O104 Mn3 O103 83.9(2) . 2
O105 Mn3 Mn4 41.4(2) . .
O106 Mn3 Mn4 44.0(2) . .
O103 Mn3 Mn4 137.7(2) . .
O11 Mn3 Mn4 86.1(2) . .
O104 Mn3 Mn4 141.1(2) . .
O103 Mn3 Mn4 101.7(2) 2 .
O105 Mn3 Mn2 136.1(2) . 2
O106 Mn3 Mn2 89.7(2) . 2
O103 Mn3 Mn2 85.9(2) . 2
O11 Mn3 Mn2 131.5(2) . 2
O104 Mn3 Mn2 41.88(14) . 2
O103 Mn3 Mn2 42.8(2) 2 2
Mn4 Mn3 Mn2 126.25(6) . 2
O105 Mn3 Mn3 90.7(2) . 2
O106 Mn3 Mn3 131.9(2) . 2
O103 Mn3 Mn3 42.6(2) . 2
O11 Mn3 Mn3 133.3(2) . 2
O104 Mn3 Mn3 86.17(15) . 2
O103 Mn3 Mn3 41.8(2) 2 2
Mn4 Mn3 Mn3 123.52(5) . 2
Mn2 Mn3 Mn3 62.30(4) 2 2
O105 Mn3 Mn2 137.2(2) . .
O106 Mn3 Mn2 138.5(2) . .
O103 Mn3 Mn2 40.4(2) . .
O11 Mn3 Mn2 89.6(2) . .
O104 Mn3 Mn2 40.5(2) . .
O103 Mn3 Mn2 82.5(2) 2 .
Mn4 Mn3 Mn2 175.36(6) . .
Mn2 Mn3 Mn2 58.21(6) 2 .
Mn3 Mn3 Mn2 58.76(4) 2 .
O105 Mn4 O31 176.2(2) . .
O105 Mn4 O106 81.8(2) . .
O31 Mn4 O106 96.4(3) . .
O105 Mn4 O22 95.9(3) . .
O31 Mn4 O22 86.3(3) . .
O106 Mn4 O22 172.3(3) . .
O105 Mn4 O1 90.7(3) . 2
O31 Mn4 O1 86.1(3) . 2
O106 Mn4 O1 95.0(2) . 2
O22 Mn4 O1 92.4(3) . 2
O105 Mn4 O12 89.8(2) . .
O31 Mn4 O12 93.4(3) . .
O106 Mn4 O12 85.9(2) . .
O22 Mn4 O12 86.8(3) . .
O1 Mn4 O12 179.0(2) 2 .
O105 Mn4 Mn3 41.4(2) . .
O31 Mn4 Mn3 137.5(2) . .
O106 Mn4 Mn3 41.8(2) . .
O22 Mn4 Mn3 134.0(2) . .
O1 Mn4 Mn3 102.1(2) 2 .
O12 Mn4 Mn3 78.8(2) . .
O102 Mn5 O102 95.7(3) . 2
O102 Mn5 O51 172.5(3) . 2
O102 Mn5 O51 90.9(3) 2 2
O102 Mn5 O51 90.9(3) . .
O102 Mn5 O51 172.5(2) 2 .
O51 Mn5 O51 82.8(4) 2 .
O102 Mn5 O108 91.2(2) . .
O102 Mn5 O108 86.4(2) 2 .
O51 Mn5 O108 92.8(2) 2 .
O51 Mn5 O108 89.9(3) . .
O102 Mn5 O108 86.4(2) . 2
O102 Mn5 O108 91.2(2) 2 2
O51 Mn5 O108 89.9(3) 2 2
O51 Mn5 O108 92.8(2) . 2
O108 Mn5 O108 176.4(3) . 2
O105 Mn6 O105 94.0(3) 2 .
O105 Mn6 O2 89.2(3) 2 2
O105 Mn6 O2 94.0(3) . 2
O105 Mn6 O2 94.0(3) 2 .
O105 Mn6 O2 89.2(3) . .
O2 Mn6 O2 175.3(5) 2 .
O105 Mn6 O21 90.5(3) 2 2
O105 Mn6 O21 175.5(3) . 2
O2 Mn6 O21 85.9(4) 2 2
O2 Mn6 O21 90.6(4) . 2
O105 Mn6 O21 175.5(3) 2 .
O105 Mn6 O21 90.5(3) . .
O2 Mn6 O21 90.6(4) 2 .
O2 Mn6 O21 85.9(4) . .
O21 Mn6 O21 85.0(4) 2 .
O106 Mn7 O101 93.6(2) 2 .
O106 Mn7 O32 93.4(3) 2 2
O101 Mn7 O32 164.9(3) . 2
O106 Mn7 O61 174.8(2) 2 .
O101 Mn7 O61 90.7(3) . .
O32 Mn7 O61 81.7(3) 2 .
O106 Mn7 O41 89.7(2) 2 .
O101 Mn7 O41 94.2(2) . .
O32 Mn7 O41 99.2(3) 2 .
O61 Mn7 O41 93.0(3) . .
O106 Mn7 O107 94.0(3) 2 .
O101 Mn7 O107 80.0(3) . .
O32 Mn7 O107 86.3(4) 2 .
O61 Mn7 O107 83.9(3) . .
O41 Mn7 O107 173.3(3) . .
C1 O1 Mn4 132.9(7) . 2
C1 O2 Mn6 134.7(7) . .
C11 O11 Mn3 127.9(6) . .
C11 O12 Mn4 121.4(6) . .
C21 O21 Mn6 136.1(6) . .
C21 O22 Mn4 130.3(7) . .
C31 O31 Mn4 127.1(6) . .
C31 O32 Mn7 137.9(7) . 2
C41 O41 Mn7 131.6(6) . .
C41 O42 Mn1 127.4(5) . .
C51 O51 Mn5 135.2(6) . .
C51 O52 Mn1 133.9(6) . .
C61 O61 Mn7 132.8(6) . .
C61 O62 Mn1 132.0(6) . .
C71 O71 Mn1 123.0(5) . .
C71 O72 Mn2 126.1(5) . .
Mn2 O101 Mn1 97.7(2) . .
Mn2 O101 Mn7 133.8(3) . .
Mn1 O101 Mn7 122.8(3) . .
Mn1 O102 Mn2 94.8(3) . .
Mn1 O102 Mn5 131.4(3) . .
Mn2 O102 Mn5 130.7(3) . .
Mn3 O103 Mn3 95.6(3) . 2
Mn3 O103 Mn2 100.0(2) . .
Mn3 O103 Mn2 94.4(2) 2 .
Mn2 O104 Mn2 94.3(2) 2 .
Mn2 O104 Mn3 95.4(2) 2 .
Mn2 O104 Mn3 99.0(2) . .
Mn4 O105 Mn3 97.2(3) . .
Mn4 O105 Mn6 123.6(3) . .
Mn3 O105 Mn6 132.2(3) . .
Mn3 O106 Mn7 133.1(3) . 2
Mn3 O106 Mn4 94.2(3) . .
Mn7 O106 Mn4 127.8(3) 2 .
O2 C1 O1 123.5(9) . .
O2 C1 C2 115.1(11) . .
O1 C1 C2 121.3(12) . .
C7 C2 C3 118.3(14) . .
C7 C2 C1 122.7(14) . .
C3 C2 C1 118.8(13) . .
C4 C3 C2 116.9(19) . .
C5 C4 C3 126.6(25) . .
C4 C5 C6 116.6(18) . .
C4 C5 C8 128.7(28) . .
C6 C5 C8 114.1(26) . .
C7 C6 C5 116.2(19) . .
C2 C7 C6 124.5(18) . .
O12 C11 O11 123.4(9) . .
O12 C11 C12 120.5(9) . .
O11 C11 C12 116.2(9) . .
C17 C12 C13 117.5(9) . .
C17 C12 C11 122.1(10) . .
C13 C12 C11 120.4(9) . .
C12 C13 C14 119.9(11) . .
C15 C14 C13 123.6(12) . .
C14 C15 C16 117.4(11) . .
C14 C15 C18 122.9(14) . .
C16 C15 C18 119.7(13) . .
C17 C16 C15 118.5(12) . .
C12 C17 C16 123.1(12) . .
O21 C21 O22 126.9(9) . .
O21 C21 C22 118.1(9) . .
O22 C21 C22 115.0(10) . .
C27 C22 C23 121.3(10) . .
C27 C22 C21 120.1(10) . .
C23 C22 C21 118.4(11) . .
C22 C23 C24 119.3(13) . .
C25 C24 C23 121.2(13) . .
C24 C25 C26 120.2(11) . .
C24 C25 C28 121.6(14) . .
C26 C25 C28 118.2(16) . .
C25 C26 C27 118.8(13) . .
C22 C27 C26 119.1(12) . .
O31 C31 O32 124.4(9) . .
O31 C31 C32 121.1(8) . .
O32 C31 C32 114.4(9) . .
C37 C32 C33 117.5(9) . .
C37 C32 C31 124.2(8) . .
C33 C32 C31 118.2(9) . .
C34 C33 C32 119.8(10) . .
C33 C34 C35 121.6(10) . .
C34 C35 C36 117.7(10) . .
C34 C35 C38 122.2(10) . .
C36 C35 C38 119.9(11) . .
C37 C36 C35 120.5(11) . .
C36 C37 C32 122.7(10) . .
O41 C41 O42 125.0(8) . .
O41 C41 C42 116.3(8) . .
O42 C41 C42 118.7(8) . .
C43 C42 C47 117.7(9) . .
C43 C42 C41 122.1(9) . .
C47 C42 C41 120.2(8) . .
C42 C43 C44 122.4(10) . .
C45 C44 C43 120.0(10) . .
C44 C45 C46 118.3(10) . .
C44 C45 C48 118.7(11) . .
C46 C45 C48 122.7(12) . .
C45 C46 C47 120.4(11) . .
C42 C47 C46 121.0(10) . .
O52 C51 O51 125.9(8) . .
O52 C51 C52 115.6(9) . .
O51 C51 C52 118.4(8) . .
C57 C52 C53 120.7(8) . .
C57 C52 C51 119.6(8) . .
C53 C52 C51 119.7(9) . .
C54 C53 C52 119.2(10) . .
C53 C54 C55 121.0(10) . .
C54 C55 C56 117.8(10) . .
C54 C55 C58 121.2(11) . .
C56 C55 C58 121.0(12) . .
C57 C56 C55 121.7(12) . .
C56 C57 C52 119.4(10) . .
O62 C61 O61 124.6(9) . .
O62 C61 C62 118.7(8) . .
O61 C61 C62 116.7(8) . .
C63 C62 C67 117.1(10) . .
C63 C62 C61 121.9(9) . .
C67 C62 C61 121.0(9) . .
C64 C63 C62 121.0(11) . .
C63 C64 C65 123.7(12) . .
C64 C65 C66 117.2(11) . .
C64 C65 C68 123.7(13) . .
C66 C65 C68 119.1(13) . .
C65 C66 C67 121.0(12) . .
C66 C67 C62 119.8(11) . .
O71 C71 O72 124.4(7) . .
O71 C71 C72 121.2(8) . .
O72 C71 C72 114.4(8) . .
C77 C72 C73 118.7(8) . .
C77 C72 C71 121.9(8) . .
C73 C72 C71 119.4(9) . .
C74 C73 C72 119.3(10) . .
C75 C74 C73 121.9(10) . .
C74 C75 C76 119.0(9) . .
C74 C75 C78 121.3(10) . .
C76 C75 C78 119.7(11) . .
C77 C76 C75 120.2(10) . .
C72 C77 C76 120.9(9) . .
C102 C101 C100 128.4(31) . .
C102 C101 C103 54.7(26) . .
C100 C101 C103 103.6(30) . .
C101 C102 C103 73.9(34) . .
C102 C103 C104 156.2(56) . .
C102 C103 C101 51.4(28) . .
C104 C103 C101 139.0(52) . .
C106 C107 C108 136.1(64) . .
C106 C107 C109 102.2(68) . .
C108 C107 C109 36.6(58) . .
C109 C108 C107 74.5(100) . .
C109 C108 C110 87.4(100) . .
C107 C108 C110 158.7(78) . .
C108 C109 C107 68.9(100) . .
C108 C109 C110 64.7(100) . .
C107 C109 C110 132.3(85) . .
C108 C110 C109 27.9(46) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O101 1.867(5) .
Mn1 O102 1.895(6) .
Mn1 O62 1.925(6) .
Mn1 O52 1.950(6) .
Mn1 O71 2.233(5) .
Mn1 O42 2.236(6) .
Mn1 Mn2 2.792(2) .
Mn2 O101 1.842(6) .
Mn2 O102 1.897(5) .
Mn2 O104 1.911(5) 2
Mn2 O104 1.940(6) .
Mn2 O103 1.942(5) .
Mn2 O72 1.945(5) .
Mn2 Mn2 2.823(3) 2
Mn2 Mn3 2.850(2) 2
Mn2 Mn3 2.951(2) .
Mn3 O105 1.857(5) .
Mn3 O106 1.861(6) .
Mn3 O103 1.911(6) .
Mn3 O11 1.912(6) .
Mn3 O104 1.941(5) .
Mn3 O103 1.942(5) 2
Mn3 Mn4 2.786(2) .
Mn3 Mn2 2.850(2) 2
Mn3 Mn3 2.855(3) 2
Mn4 O105 1.857(6) .
Mn4 O31 1.930(7) .
Mn4 O106 1.940(5) .
Mn4 O22 1.965(6) .
Mn4 O1 2.196(6) 2
Mn4 O12 2.227(6) .
Mn5 O102 1.899(6) .
Mn5 O102 1.899(6) 2
Mn5 O51 1.969(6) 2
Mn5 O51 1.969(6) .
Mn5 O108 2.275(6) .
Mn5 O108 2.276(6) 2
Mn6 O105 1.985(6) 2
Mn6 O105 1.985(6) .
Mn6 O2 1.991(8) 2
Mn6 O2 1.991(8) .
Mn6 O21 2.036(7) 2
Mn6 O21 2.036(7) .
Mn7 O106 1.898(6) 2
Mn7 O101 1.934(5) .
Mn7 O32 1.966(7) 2
Mn7 O61 1.970(7) .
Mn7 O41 2.125(6) .
Mn7 O107 2.343(9) .
O1 C1 1.275(12) .
O1 Mn4 2.196(6) 2
O2 C1 1.253(13) .
O11 C11 1.299(11) .
O12 C11 1.253(12) .
O21 C21 1.221(12) .
O22 C21 1.251(11) .
O31 C31 1.263(11) .
O32 C31 1.276(10) .
O32 Mn7 1.966(7) 2
O41 C41 1.254(10) .
O42 C41 1.272(10) .
O51 C51 1.260(10) .
O52 C51 1.252(10) .
O61 C61 1.280(10) .
O62 C61 1.259(10) .
O71 C71 1.258(10) .
O72 C71 1.308(10) .
O103 Mn3 1.942(5) 2
O104 Mn2 1.911(5) 2
O106 Mn7 1.898(6) 2
C1 C2 1.503(15) .
C2 C7 1.32(2) .
C2 C3 1.41(2) .
C3 C4 1.38(2) .
C4 C5 1.26(4) .
C5 C6 1.48(3) .
C5 C8 1.60(2) .
C6 C7 1.37(2) .
C11 C12 1.492(13) .
C12 C17 1.363(14) .
C12 C13 1.397(14) .
C13 C14 1.407(14) .
C14 C15 1.34(2) .
C15 C16 1.44(2) .
C15 C18 1.52(2) .
C16 C17 1.41(2) .
C21 C22 1.521(13) .
C22 C27 1.35(2) .
C22 C23 1.388(14) .
C23 C24 1.392(15) .
C24 C25 1.34(2) .
C25 C26 1.40(2) .
C25 C28 1.57(2) .
C26 C27 1.433(15) .
C31 C32 1.481(13) .
C32 C37 1.366(13) .
C32 C33 1.426(12) .
C33 C34 1.382(15) .
C34 C35 1.39(2) .
C35 C36 1.398(14) .
C35 C38 1.531(15) .
C36 C37 1.371(14) .
C41 C42 1.510(13) .
C42 C43 1.379(13) .
C42 C47 1.393(13) .
C43 C44 1.400(14) .
C44 C45 1.40(2) .
C45 C46 1.40(2) .
C45 C48 1.543(14) .
C46 C47 1.412(14) .
C51 C52 1.504(11) .
C52 C57 1.376(14) .
C52 C53 1.403(13) .
C53 C54 1.384(12) .
C54 C55 1.40(2) .
C55 C56 1.41(2) .
C55 C58 1.537(14) .
C56 C57 1.373(13) .
C61 C62 1.474(13) .
C62 C63 1.390(13) .
C62 C67 1.413(14) .
C63 C64 1.35(2) .
C64 C65 1.36(2) .
C65 C66 1.38(2) .
C65 C68 1.52(2) .
C66 C67 1.41(2) .
C71 C72 1.495(11) .
C72 C77 1.379(13) .
C72 C73 1.423(13) .
C73 C74 1.391(13) .
C74 C75 1.355(15) .
C75 C76 1.411(14) .
C75 C78 1.530(13) .
C76 C77 1.387(12) .
C100 C101 1.53(4) .
C101 C102 1.48(5) .
C101 C103 1.82(7) .
C102 C103 1.54(7) .
C103 C104 1.66(8) .
C106 C107 1.52(7) .
C107 C108 1.56(10) .
C107 C109 1.61(13) .
C108 C109 1.00(16) .
C108 C110 1.93(11) .
C109 C110 2.13(14) .
