#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:16:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180255 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/41/7114141.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_7114141
loop_
_publ_author_name
'Price, David J.'
'Batten, Stuart R.'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
_publ_section_title
;
 Synthesis, structure and magnetism of a new manganese carboxylate
 cluster: [Mn16O16(OMe)6(OAc)16(MeOH)3(H2O)3]·6H2O
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              762
_journal_paper_doi               10.1039/b111404b
_journal_year                    2002
_chemical_formula_sum            'C41 H96 Mn16 O66'
_chemical_formula_weight         2524.22
_chemical_name_common            '[Mn16O16(OMe)6(OAc)16(MeOH)3(H2O)3].6H2O'
_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                108.276(1)
_cell_angle_beta                 116.273(1)
_cell_angle_gamma                96.900(1)
_cell_formula_units_Z            1
_cell_length_a                   12.8547(2)
_cell_length_b                   14.4366(2)
_cell_length_c                   14.4590(2)
_cell_measurement_temperature    123(2)
_cell_volume                     2176.49(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37016
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.794
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         10573
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0424
_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)+(0.0453P)²+4.3298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                8648
_reflns_number_total             10573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111404b.txt
_cod_data_source_block           dp24v2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2176.49(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.30147(4) 0.65020(3) 0.55489(4) 0.01642(10) Uani 1 1 d . . .
O1 O 0.44768(18) 0.65264(15) 0.55156(17) 0.0153(4) Uani 1 1 d . . .
Mn2 Mn 0.38352(4) 0.51650(3) 0.44029(4) 0.01441(10) Uani 1 1 d . . .
O2 O 0.24884(19) 0.51664(16) 0.45498(18) 0.0185(4) Uani 1 1 d . . .
Mn3 Mn 0.46632(4) 0.37330(3) 0.31668(4) 0.01472(10) Uani 1 1 d . . .
O3 O 0.52816(19) 0.51097(16) 0.42963(17) 0.0161(4) Uani 1 1 d . . .
Mn4 Mn 0.50518(5) 0.87151(4) 0.79421(4) 0.02173(11) Uani 1 1 d . . .
O4 O 0.32736(19) 0.37285(16) 0.33795(18) 0.0173(4) Uani 1 1 d . . .
Mn5 Mn 0.27860(5) 0.83556(4) 0.53675(4) 0.02159(12) Uani 1 1 d . B .
C5 C 0.2854(3) 0.2956(3) 0.3669(3) 0.0255(7) Uani 1 1 d . . .
H5A H 0.2630 0.2278 0.3079 0.038 Uiso 1 1 calc R . .
H5B H 0.2142 0.3051 0.3732 0.038 Uiso 1 1 calc R . .
H5C H 0.3504 0.3011 0.4394 0.038 Uiso 1 1 calc R . .
Mn6 Mn 0.22569(4) 0.64877(4) 0.29898(4) 0.01914(11) Uani 1 1 d . A .
O6 O 0.38251(19) 0.61545(16) 0.68263(18) 0.0182(4) Uani 1 1 d . . .
Mn7 Mn 0.29977(4) 0.49775(3) 0.17136(4) 0.01810(11) Uani 1 1 d . A .
C7 C 0.3257(3) 0.5262(3) 0.6867(3) 0.0250(7) Uani 1 1 d . . .
H7A H 0.3092 0.4650 0.6220 0.038 Uiso 1 1 calc R . .
H7B H 0.2490 0.5313 0.6836 0.038 Uiso 1 1 calc R . .
H7C H 0.3801 0.5212 0.7572 0.038 Uiso 1 1 calc R . .
Mn8 Mn 0.33212(4) 0.26627(3) 0.08221(4) 0.01809(11) Uani 1 1 d . . .
O8 O 0.3682(2) 0.79390(16) 0.65167(19) 0.0206(5) Uani 1 1 d . . .
O9 O 0.2421(2) 0.69818(16) 0.44225(18) 0.0197(4) Uani 1 1 d . . .
O10 O 0.32073(19) 0.55630(16) 0.31799(18) 0.0187(4) Uani 1 1 d . . .
O11 O 0.39053(19) 0.40387(16) 0.19158(18) 0.0177(4) Uani 1 1 d . . .
O12 O 0.4076(2) 0.23821(16) 0.21111(18) 0.0186(4) Uani 1 1 d . . .
O13 O 0.7318(2) 0.87552(17) 1.03050(19) 0.0252(5) Uani 1 1 d . . .
C14 C 0.7166(3) 0.9590(2) 1.0262(3) 0.0249(7) Uani 1 1 d . . .
C15 C 0.7943(4) 1.0548(3) 1.1325(3) 0.0333(8) Uani 1 1 d . . .
H15A H 0.8382 1.1032 1.1176 0.050 Uiso 1 1 calc R . .
H15B H 0.8529 1.0379 1.1915 0.050 Uiso 1 1 calc R . .
H15C H 0.7425 1.0858 1.1578 0.050 Uiso 1 1 calc R . .
O16 O 0.6426(3) 0.96893(19) 0.9402(2) 0.0373(6) Uani 1 1 d . . .
O17 O 0.4341(3) 0.9949(2) 0.8086(2) 0.0428(7) Uani 1 1 d . . .
C18 C 0.3649(3) 1.0237(3) 0.7383(3) 0.0297(8) Uani 1 1 d . . .
C19 C 0.3474(5) 1.1270(3) 0.7781(4) 0.0481(11) Uani 1 1 d . . .
H19A H 0.3368 1.1377 0.8434 0.072 Uiso 1 1 calc R . .
H19B H 0.2750 1.1303 0.7168 0.072 Uiso 1 1 calc R . .
H19C H 0.4191 1.1804 0.8001 0.072 Uiso 1 1 calc R . .
O20 O 0.3076(3) 0.97365(19) 0.6325(2) 0.0383(7) Uani 1 1 d . . .
O21 O 0.1750(2) 0.86772(18) 0.4111(2) 0.0287(5) Uani 1 1 d . . .
C22 C 0.1144(3) 0.8173(3) 0.3052(3) 0.0262(7) Uani 1 1 d . . .
C23 C 0.0292(4) 0.8637(3) 0.2366(4) 0.0425(10) Uani 1 1 d . . .
H23A H -0.0149 0.8165 0.1564 0.064 Uiso 1 1 calc R . .
H23B H 0.0760 0.9286 0.2469 0.064 Uiso 1 1 calc R . .
H23C H -0.0291 0.8762 0.2618 0.064 Uiso 1 1 calc R . .
O24 O 0.1201(2) 0.73248(19) 0.2520(2) 0.0313(6) Uani 1 1 d . . .
O25 O 0.2050(2) 0.59178(17) 0.15150(19) 0.0237(5) Uani 1 1 d . . .
O27 O 0.2672(2) 0.46395(18) 0.0183(2) 0.0274(5) Uani 1 1 d . . .
C28 C 0.2422(3) 0.3800(3) -0.0617(3) 0.0248(7) Uani 1 1 d . A .
C29 C 0.1909(4) 0.3795(3) -0.1775(3) 0.0376(9) Uani 1 1 d . . .
H29A H 0.1864 0.3147 -0.2303 0.056 Uiso 1 1 calc R A .
H29B H 0.2438 0.4366 -0.1746 0.056 Uiso 1 1 calc R . .
H29C H 0.1092 0.3869 -0.2033 0.056 Uiso 1 1 calc R . .
O30 O 0.2558(2) 0.29911(17) -0.05075(19) 0.0242(5) Uani 1 1 d . . .
O31 O 0.5084(2) 0.71734(18) 0.9381(2) 0.0247(5) Uani 1 1 d . . .
C32 C 0.4269(3) 0.7608(3) 0.9134(3) 0.0278(7) Uani 1 1 d . . .
C33 C 0.3281(5) 0.7373(5) 0.9384(5) 0.0620(15) Uani 1 1 d . . .
H33A H 0.3322 0.7996 0.9943 0.093 Uiso 1 1 calc R . .
H33B H 0.3387 0.6849 0.9686 0.093 Uiso 1 1 calc R . .
H33C H 0.2487 0.7120 0.8686 0.093 Uiso 1 1 calc R . .
O34 O 0.4225(3) 0.8256(2) 0.8706(2) 0.0338(6) Uani 1 1 d . . .
O35 O 0.1173(2) 0.7798(2) 0.5502(2) 0.0328(6) Uani 1 1 d . . .
C36 C 0.0954(3) 0.6999(3) 0.5630(3) 0.0313(8) Uani 1 1 d . . .
C37 C -0.0113(4) 0.6711(4) 0.5788(5) 0.0569(13) Uani 1 1 d . . .
H37A H 0.0171 0.6957 0.6598 0.085 Uiso 1 1 calc R . .
H37B H -0.0471 0.5965 0.5426 0.085 Uiso 1 1 calc R . .
H37C H -0.0729 0.7025 0.5441 0.085 Uiso 1 1 calc R . .
O38 O 0.1567(2) 0.63570(18) 0.5652(2) 0.0247(5) Uani 1 1 d . . .
O39 O 0.5979(3) 0.9387(2) 0.7295(3) 0.0452(7) Uani 1 1 d . . .
O41 O 0.4389(2) 0.8853(2) 0.5242(2) 0.0359(6) Uani 1 1 d . . .
O44 O 0.3870(3) 0.7698(2) 0.3475(2) 0.0411(7) Uani 1 1 d . . .
O45 O 0.0639(2) 0.5189(2) 0.2445(3) 0.0383(7) Uani 1 1 d D . .
H45 H 0.067(4) 0.465(3) 0.197(3) 0.048(13) Uiso 1 1 d D . .
O47 O 0.4638(3) 0.6231(2) 0.2287(3) 0.0357(6) Uani 1 1 d D . .
H47A H 0.498(6) 0.624(5) 0.182(6) 0.09(2) Uiso 1 1 d D . .
O48 O 0.1272(2) 0.38458(17) 0.1130(2) 0.0242(5) Uani 1 1 d . . .
C49 C 0.1013(3) 0.2920(3) 0.0964(3) 0.0233(7) Uani 1 1 d . A .
C50 C -0.0073(4) 0.2480(3) 0.1022(4) 0.0416(10) Uani 1 1 d . . .
H49A H -0.0771 0.2089 0.0253 0.062 Uiso 1 1 calc R A .
H49B H -0.0275 0.3037 0.1436 0.062 Uiso 1 1 calc R . .
H49C H 0.0123 0.2026 0.1414 0.062 Uiso 1 1 calc R . .
O51 O 0.1588(2) 0.23204(17) 0.0747(2) 0.0247(5) Uani 1 1 d . . .
O52 O 0.5174(4) 0.6015(3) 0.0616(4) 0.0613(10) Uani 1 1 d D . .
H52A H 0.479(6) 0.538(3) 0.008(5) 0.11(3) Uiso 1 1 d D . .
H52B H 0.503(5) 0.637(4) 0.018(4) 0.067(17) Uiso 1 1 d D . .
C260 C 0.1871(8) 0.6447(6) 0.0810(6) 0.029(2) Uani 0.496(12) 1 d P A 1
H26A H 0.1754 0.5990 0.0084 0.044 Uiso 0.496(12) 1 calc PR A 1
H26B H 0.2586 0.7044 0.1177 0.044 Uiso 0.496(12) 1 calc PR A 1
H26C H 0.1148 0.6673 0.0678 0.044 Uiso 0.496(12) 1 calc PR A 1
C261 C 0.1040(8) 0.5782(7) 0.0480(6) 0.039(3) Uani 0.504(12) 1 d P A 2
H26D H 0.0602 0.6268 0.0628 0.059 Uiso 0.504(12) 1 calc PR A 2
H26E H 0.0493 0.5081 0.0105 0.059 Uiso 0.504(12) 1 calc PR A 2
H26F H 0.1324 0.5904 -0.0011 0.059 Uiso 0.504(12) 1 calc PR A 2
C400 C 0.6618(9) 1.0534(7) 0.7750(8) 0.076(3) Uani 0.684(6) 1 d P B 1
H40A H 0.7183 1.0623 0.7478 0.114 Uiso 0.684(6) 1 calc PR B 1
H40B H 0.7071 1.0831 0.8579 0.114 Uiso 0.684(6) 1 calc PR B 1
H40C H 0.6009 1.0881 0.7482 0.114 Uiso 0.684(6) 1 calc PR B 1
C401 C 0.357(2) 0.8241(15) 0.259(2) 0.079(6) Uani 0.316(6) 1 d P A 2
H40D H 0.2821 0.8429 0.2446 0.118 Uiso 0.316(6) 1 calc PR B 2
H40E H 0.3456 0.7762 0.1875 0.118 Uiso 0.316(6) 1 calc PR B 2
H40F H 0.4246 0.8857 0.2914 0.118 Uiso 0.316(6) 1 calc PR B 2
C420 C 0.4663(4) 0.8385(3) 0.4459(4) 0.0186(10) Uani 0.684(6) 1 d P A 1
C421 C 0.5541(12) 0.9160(9) 0.6226(13) 0.041(4) Uani 0.316(6) 1 d P B 2
C430 C 0.5969(5) 0.8761(4) 0.4765(5) 0.0308(13) Uani 0.684(6) 1 d P A 1
H43A H 0.6515 0.8863 0.5547 0.046 Uiso 0.684(6) 1 calc PR B 1
H43B H 0.6109 0.9411 0.4694 0.046 Uiso 0.684(6) 1 calc PR B 1
H43C H 0.6131 0.8253 0.4254 0.046 Uiso 0.684(6) 1 calc PR B 1
C431 C 0.6468(15) 0.9335(14) 0.5838(17) 0.063(5) Uani 0.316(6) 1 d P B 2
H43D H 0.6846 1.0072 0.6123 0.094 Uiso 0.316(6) 1 calc PR B 2
H43E H 0.6045 0.9028 0.5009 0.094 Uiso 0.316(6) 1 calc PR B 2
H43F H 0.7099 0.9016 0.6137 0.094 Uiso 0.316(6) 1 calc PR B 2
C460 C -0.002(2) 0.4921(15) 0.2754(18) 0.060(5) Uani 0.25 1 d P A .
H46A H 0.0320 0.4522 0.3187 0.090 Uiso 0.25 1 calc PR . .
H46B H -0.0827 0.4497 0.2094 0.090 Uiso 0.25 1 calc PR . .
H46C H -0.0106 0.5524 0.3234 0.090 Uiso 0.25 1 calc PR . .
C461 C 0.5672(16) 0.6784(15) 0.3160(17) 0.050(5) Uani 0.25 1 d P A .
H46D H 0.5813 0.6560 0.3768 0.075 Uiso 0.25 1 calc PR . .
H46E H 0.5686 0.7502 0.3411 0.075 Uiso 0.25 1 calc PR . .
H46F H 0.6313 0.6715 0.2974 0.075 Uiso 0.25 1 calc PR . .
O530 O 0.1762(10) 0.0659(7) 0.1469(9) 0.044(4) Uani 0.325(13) 1 d P C 1
O531 O 0.0569(8) 0.0289(5) 0.0055(9) 0.039(3) Uani 0.355(13) 1 d P . 2
O532 O 0.0814(14) 0.0201(9) 0.0903(13) 0.078(6) Uani 0.376(18) 1 d P D 3
O540 O -0.0755(10) 0.9044(9) 0.5198(11) 0.152(5) Uiso 0.702(12) 1 d P E 1
O541 O -0.0921(8) 0.8415(9) 0.4381(8) 0.048(4) Uani 0.298(12) 1 d P E 2
H47B H 0.450(6) 0.678(3) 0.262(5) 0.09(2) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O2 Mn1 O9 93.95(10) . .
O2 Mn1 O1 84.33(9) . .
O9 Mn1 O1 91.90(9) . .
O2 Mn1 O8 172.99(10) . .
O9 Mn1 O8 82.44(10) . .
O1 Mn1 O8 89.77(9) . .
O2 Mn1 O38 92.46(10) . .
O9 Mn1 O38 94.21(10) . .
O1 Mn1 O38 173.28(10) . .
O8 Mn1 O38 93.79(10) . .
O2 Mn1 O6 91.56(9) . .
O9 Mn1 O6 172.43(10) . .
O1 Mn1 O6 83.47(9) . .
O8 Mn1 O6 91.52(9) . .
O38 Mn1 O6 90.73(10) . .
O2 Mn1 Mn2 41.22(7) . .
O9 Mn1 Mn2 91.48(7) . .
O1 Mn1 Mn2 43.23(6) . .
O8 Mn1 Mn2 132.55(7) . .
O38 Mn1 Mn2 133.65(7) . .
O6 Mn1 Mn2 89.24(6) . .
O2 Mn1 Mn5 135.32(7) . .
O9 Mn1 Mn5 41.60(7) . .
O1 Mn1 Mn5 98.56(6) . .
O8 Mn1 Mn5 41.94(7) . .
O38 Mn1 Mn5 87.87(7) . .
O6 Mn1 Mn5 133.12(7) . .
Mn2 Mn1 Mn5 123.81(2) . .
O2 Mn1 Mn3 89.46(7) . 2_666
O9 Mn1 Mn3 132.79(7) . 2_666
O1 Mn1 Mn3 41.58(6) . 2_666
O8 Mn1 Mn3 88.63(7) . 2_666
O38 Mn1 Mn3 132.72(8) . 2_666
O6 Mn1 Mn3 41.99(6) . 2_666
Mn2 Mn1 Mn3 61.829(15) . 2_666
Mn5 Mn1 Mn3 121.85(2) . 2_666
Mn2 O1 Mn1 93.42(9) . .
Mn2 O1 Mn3 98.70(9) . 2_666
Mn1 O1 Mn3 97.34(9) . 2_666
O2 Mn2 O1 84.22(9) . .
O2 Mn2 O10 92.86(9) . .
O1 Mn2 O10 93.63(9) . .
O2 Mn2 O3 94.73(9) . 2_666
O1 Mn2 O3 82.08(9) . 2_666
O10 Mn2 O3 170.85(9) . 2_666
O2 Mn2 O3 176.51(9) . .
O1 Mn2 O3 96.80(9) . .
O10 Mn2 O3 90.40(9) . .
O3 Mn2 O3 82.13(9) 2_666 .
O2 Mn2 O4 96.87(9) . .
O1 Mn2 O4 174.33(9) . .
O10 Mn2 O4 91.87(9) . .
O3 Mn2 O4 92.28(9) 2_666 .
O3 Mn2 O4 81.79(9) . .
O2 Mn2 Mn1 40.99(7) . .
O1 Mn2 Mn1 43.35(6) . .
O10 Mn2 Mn1 91.88(6) . .
O3 Mn2 Mn1 90.51(6) 2_666 .
O3 Mn2 Mn1 140.15(6) . .
O4 Mn2 Mn1 137.83(6) . .
O2 Mn2 Mn3 88.48(7) . 2_666
O1 Mn2 Mn3 40.96(6) . 2_666
O10 Mn2 Mn3 134.21(7) . 2_666
O3 Mn2 Mn3 41.14(6) 2_666 2_666
O3 Mn2 Mn3 90.12(6) . 2_666
O4 Mn2 Mn3 133.41(7) . 2_666
Mn1 Mn2 Mn3 60.872(16) . 2_666
O2 Mn2 Mn2 136.11(7) . 2_666
O1 Mn2 Mn2 89.33(6) . 2_666
O10 Mn2 Mn2 130.92(7) . 2_666
O3 Mn2 Mn2 41.40(6) 2_666 2_666
O3 Mn2 Mn2 40.73(6) . 2_666
O4 Mn2 Mn2 86.04(6) . 2_666
Mn1 Mn2 Mn2 121.22(2) . 2_666
Mn3 Mn2 Mn2 60.353(17) 2_666 2_666
O2 Mn2 Mn3 138.19(7) . .
O1 Mn2 Mn3 137.49(6) . .
O10 Mn2 Mn3 87.82(6) . .
O3 Mn2 Mn3 89.91(6) 2_666 .
O3 Mn2 Mn3 40.70(6) . .
O4 Mn2 Mn3 41.37(6) . .
Mn1 Mn2 Mn3 179.12(2) . .
Mn3 Mn2 Mn3 119.878(17) 2_666 .
Mn2 Mn2 Mn3 59.525(17) 2_666 .
Mn1 O2 Mn2 97.79(10) . .
O11 Mn3 O12 85.19(9) . .
O11 Mn3 O1 176.90(9) . 2_666
O12 Mn3 O1 96.73(9) . 2_666
O11 Mn3 O3 96.73(9) . .
O12 Mn3 O3 178.02(9) . .
O1 Mn3 O3 81.37(9) 2_666 .
O11 Mn3 O6 94.36(9) . 2_666
O12 Mn3 O6 88.84(9) . 2_666
O1 Mn3 O6 83.26(9) 2_666 2_666
O3 Mn3 O6 91.44(9) . 2_666
O11 Mn3 O4 91.09(9) . .
O12 Mn3 O4 97.12(9) . .
O1 Mn3 O4 91.08(9) 2_666 .
O3 Mn3 O4 82.43(9) . .
O6 Mn3 O4 172.24(9) 2_666 .
O11 Mn3 Mn8 42.95(6) . .
O12 Mn3 Mn8 42.26(7) . .
O1 Mn3 Mn8 138.88(6) 2_666 .
O3 Mn3 Mn8 139.68(7) . .
O6 Mn3 Mn8 91.51(7) 2_666 .
O4 Mn3 Mn8 96.24(7) . .
O11 Mn3 Mn1 136.63(7) . 2_666
O12 Mn3 Mn1 91.57(7) . 2_666
O1 Mn3 Mn1 41.08(6) 2_666 2_666
O3 Mn3 Mn1 87.33(6) . 2_666
O6 Mn3 Mn1 42.28(6) 2_666 2_666
O4 Mn3 Mn1 132.13(7) . 2_666
Mn8 Mn3 Mn1 120.10(2) . 2_666
O11 Mn3 Mn2 137.65(7) . 2_666
O12 Mn3 Mn2 137.07(7) . 2_666
O1 Mn3 Mn2 40.35(6) 2_666 2_666
O3 Mn3 Mn2 41.03(6) . 2_666
O6 Mn3 Mn2 85.67(7) 2_666 2_666
O4 Mn3 Mn2 86.58(7) . 2_666
Mn8 Mn3 Mn2 177.14(2) . 2_666
Mn1 Mn3 Mn2 57.299(15) 2_666 2_666
O11 Mn3 Mn2 91.50(7) . .
O12 Mn3 Mn2 138.45(7) . .
O1 Mn3 Mn2 88.68(6) 2_666 .
O3 Mn3 Mn2 41.26(6) . .
O6 Mn3 Mn2 132.70(7) 2_666 .
O4 Mn3 Mn2 41.44(6) . .
Mn8 Mn3 Mn2 122.45(2) . .
Mn1 Mn3 Mn2 117.419(19) 2_666 .
Mn2 Mn3 Mn2 60.122(17) 2_666 .
Mn2 O3 Mn3 97.83(9) 2_666 .
Mn2 O3 Mn2 97.87(9) 2_666 .
Mn3 O3 Mn2 98.04(9) . .
O8 Mn4 O16 172.17(10) . .
O8 Mn4 O34 91.41(11) . .
O16 Mn4 O34 91.13(12) . .
O8 Mn4 O12 94.71(9) . 2_666
O16 Mn4 O12 92.43(10) . 2_666
O34 Mn4 O12 95.39(9) . 2_666
O8 Mn4 O17 90.11(10) . .
O16 Mn4 O17 82.57(11) . .
O34 Mn4 O17 88.05(11) . .
O12 Mn4 O17 173.99(11) 2_666 .
O8 Mn4 O39 93.42(11) . .
O16 Mn4 O39 83.40(13) . .
O34 Mn4 O39 172.75(12) . .
O12 Mn4 O39 89.61(10) 2_666 .
O17 Mn4 O39 86.53(13) . .
C5 O4 Mn3 119.51(19) . .
C5 O4 Mn2 119.81(19) . .
Mn3 O4 Mn2 97.19(9) . .
O9 Mn5 O8 82.86(9) . .
O9 Mn5 O20 176.95(12) . .
O8 Mn5 O20 97.58(10) . .
O9 Mn5 O21 93.41(10) . .
O8 Mn5 O21 175.18(10) . .
O20 Mn5 O21 85.98(11) . .
O9 Mn5 O41 92.87(10) . .
O8 Mn5 O41 91.98(10) . .
O20 Mn5 O41 90.12(12) . .
O21 Mn5 O41 91.26(11) . .
O9 Mn5 O35 85.57(10) . .
O8 Mn5 O35 86.44(10) . .
O20 Mn5 O35 91.45(12) . .
O21 Mn5 O35 90.23(11) . .
O41 Mn5 O35 177.91(9) . .
O9 Mn5 Mn1 41.01(7) . .
O8 Mn5 Mn1 42.96(7) . .
O20 Mn5 Mn1 138.74(8) . .
O21 Mn5 Mn1 132.76(7) . .
O41 Mn5 Mn1 100.76(7) . .
O35 Mn5 Mn1 77.15(7) . .
O4 C5 H5A 109.5 . .
O4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
O4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O9 Mn6 O25 177.18(10) . .
O9 Mn6 O10 98.60(9) . .
O25 Mn6 O10 80.09(9) . .
O9 Mn6 O24 91.09(10) . .
O25 Mn6 O24 90.16(10) . .
O10 Mn6 O24 170.17(10) . .
O9 Mn6 O44 94.77(10) . .
O25 Mn6 O44 87.74(10) . .
O10 Mn6 O44 90.25(11) . .
O24 Mn6 O44 90.60(12) . .
O9 Mn6 O45 87.40(10) . .
O25 Mn6 O45 90.05(11) . .
O10 Mn6 O45 87.39(10) . .
O24 Mn6 O45 91.41(11) . .
O44 Mn6 O45 177.02(10) . .
O9 Mn6 Mn7 138.02(7) . .
O25 Mn6 Mn7 40.59(7) . .
O10 Mn6 Mn7 39.50(6) . .
O24 Mn6 Mn7 130.72(8) . .
O44 Mn6 Mn7 89.08(8) . .
O45 Mn6 Mn7 87.93(7) . .
C7 O6 Mn3 119.48(19) . 2_666
C7 O6 Mn1 121.2(2) . .
Mn3 O6 Mn1 95.73(9) 2_666 .
O10 Mn7 O11 99.45(9) . .
O10 Mn7 O25 79.94(9) . .
O11 Mn7 O25 178.75(10) . .
O10 Mn7 O27 167.38(10) . .
O11 Mn7 O27 92.68(10) . .
O25 Mn7 O27 87.99(10) . .
O10 Mn7 O48 89.96(9) . .
O11 Mn7 O48 93.25(9) . .
O25 Mn7 O48 85.66(9) . .
O27 Mn7 O48 92.83(10) . .
O10 Mn7 O47 88.89(10) . .
O11 Mn7 O47 92.37(10) . .
O25 Mn7 O47 88.71(11) . .
O27 Mn7 O47 87.14(11) . .
O48 Mn7 O47 174.37(10) . .
O10 Mn7 Mn6 40.01(6) . .
O11 Mn7 Mn6 139.44(7) . .
O25 Mn7 Mn6 39.93(7) . .
O27 Mn7 Mn6 127.85(7) . .
O48 Mn7 Mn6 86.77(6) . .
O47 Mn7 Mn6 88.81(8) . .
O6 C7 H7A 109.5 . .
O6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
O6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O12 Mn8 O11 83.32(9) . .
O12 Mn8 O13 96.84(10) . 2_666
O11 Mn8 O13 178.59(10) . 2_666
O12 Mn8 O30 178.60(10) . .
O11 Mn8 O30 95.42(9) . .
O13 Mn8 O30 84.43(10) 2_666 .
O12 Mn8 O51 90.79(9) . .
O11 Mn8 O51 94.74(9) . .
O13 Mn8 O51 83.85(9) 2_666 .
O30 Mn8 O51 89.94(10) . .
O12 Mn8 O31 94.46(9) . 2_666
O11 Mn8 O31 93.26(9) . 2_666
O13 Mn8 O31 88.12(10) 2_666 2_666
O30 Mn8 O31 84.97(9) . 2_666
O51 Mn8 O31 170.89(9) . 2_666
O12 Mn8 Mn3 41.64(6) . .
O11 Mn8 Mn3 41.69(6) . .
O13 Mn8 Mn3 138.48(7) 2_666 .
O30 Mn8 Mn3 137.09(7) . .
O51 Mn8 Mn3 94.33(6) . .
O31 Mn8 Mn3 94.55(6) 2_666 .
Mn4 O8 Mn5 129.05(12) . .
Mn4 O8 Mn1 133.42(12) . .
Mn5 O8 Mn1 95.10(10) . .
Mn1 O9 Mn6 129.90(12) . .
Mn1 O9 Mn5 97.39(10) . .
Mn6 O9 Mn5 126.76(12) . .
Mn2 O10 Mn7 131.08(11) . .
Mn2 O10 Mn6 127.02(11) . .
Mn7 O10 Mn6 100.49(10) . .
Mn3 O11 Mn7 129.19(11) . .
Mn3 O11 Mn8 95.37(9) . .
Mn7 O11 Mn8 122.29(11) . .
Mn3 O12 Mn8 96.10(10) . .
Mn3 O12 Mn4 129.14(12) . 2_666
Mn8 O12 Mn4 118.65(11) . 2_666
C14 O13 Mn8 134.2(2) . 2_666
O16 C14 O13 125.5(3) . .
O16 C14 C15 117.1(3) . .
O13 C14 C15 117.4(3) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 O16 Mn4 132.8(2) . .
C18 O17 Mn4 133.4(2) . .
O17 C18 O20 125.2(3) . .
O17 C18 C19 119.8(3) . .
O20 C18 C19 114.9(3) . .
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 . .
C18 O20 Mn5 133.2(2) . .
C22 O21 Mn5 133.2(2) . .
O24 C22 O21 125.7(3) . .
O24 C22 C23 117.2(3) . .
O21 C22 C23 117.1(3) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 O24 Mn6 132.9(2) . .
C260 O25 C261 47.6(5) . .
C260 O25 Mn6 124.3(3) . .
C261 O25 Mn6 127.5(4) . .
C260 O25 Mn7 128.0(3) . .
C261 O25 Mn7 125.2(4) . .
Mn6 O25 Mn7 99.48(10) . .
C28 O27 Mn7 132.4(2) . .
O30 C28 O27 124.8(3) . .
O30 C28 C29 118.7(3) . .
O27 C28 C29 116.4(3) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 O30 Mn8 133.2(2) . .
C32 O31 Mn8 129.3(2) . 2_666
O31 C32 O34 125.1(3) . .
O31 C32 C33 118.5(4) . .
O34 C32 C33 116.3(3) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 O34 Mn4 135.9(2) . .
C36 O35 Mn5 123.6(2) . .
O35 C36 O38 125.9(3) . .
O35 C36 C37 120.2(3) . .
O38 C36 C37 113.9(4) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 O38 Mn1 125.5(2) . .
C421 O39 C400 98.1(6) . .
C421 O39 Mn4 123.6(6) . .
C400 O39 Mn4 126.0(4) . .
C420 O41 C421 99.4(7) . .
C420 O41 Mn5 129.1(3) . .
C421 O41 Mn5 116.7(6) . .
C420 O44 C401 107.2(9) . .
C420 O44 Mn6 128.4(3) . .
C401 O44 Mn6 112.4(8) . .
C460 O45 Mn6 141.7(9) . .
C460 O45 H45 110(3) . .
Mn6 O45 H45 105(3) . .
C461 O47 Mn7 140.9(9) . .
C461 O47 H47A 89(4) . .
Mn7 O47 H47A 122(4) . .
C461 O47 H47B 76(4) . .
Mn7 O47 H47B 103(4) . .
H47A O47 H47B 119(6) . .
C49 O48 Mn7 132.2(2) . .
O48 C49 O51 125.0(3) . .
O48 C49 C50 118.2(3) . .
O51 C49 C50 116.8(3) . .
C49 C50 H49A 109.5 . .
C49 C50 H49B 109.5 . .
H49A C50 H49B 109.5 . .
C49 C50 H49C 109.5 . .
H49A C50 H49C 109.5 . .
H49B C50 H49C 109.5 . .
C49 O51 Mn8 129.2(2) . .
H52A O52 H52B 100(6) . .
O25 C260 H26A 109.5 . .
O25 C260 H26B 109.5 . .
O25 C260 H26C 109.5 . .
O25 C261 H26D 109.5 . .
O25 C261 H26E 109.5 . .
H26D C261 H26E 109.5 . .
O25 C261 H26F 109.5 . .
H26D C261 H26F 109.5 . .
H26E C261 H26F 109.5 . .
O39 C400 H40A 109.5 . .
O39 C400 H40B 109.5 . .
O39 C400 H40C 109.5 . .
O44 C401 H40D 109.5 . .
O44 C401 H40E 109.5 . .
H40D C401 H40E 109.5 . .
O44 C401 H40F 109.5 . .
H40D C401 H40F 109.5 . .
H40E C401 H40F 109.5 . .
O44 C420 O41 123.2(4) . .
O44 C420 C430 120.4(4) . .
O41 C420 C430 116.3(4) . .
O39 C421 O41 138.0(11) . .
O39 C421 C431 117.2(12) . .
O41 C421 C431 104.6(12) . .
C421 C431 H43D 109.5 . .
C421 C431 H43E 109.5 . .
H43D C431 H43E 109.5 . .
C421 C431 H43F 109.5 . .
H43D C431 H43F 109.5 . .
H43E C431 H43F 109.5 . .
O45 C460 H46A 109.5 . .
O45 C460 H46B 109.5 . .
H46A C460 H46B 109.5 . .
O45 C460 H46C 109.5 . .
H46A C460 H46C 109.5 . .
H46B C460 H46C 109.5 . .
O47 C461 H47A 37(2) . .
O47 C461 H46D 109.5 . .
H47A C461 H46D 135.4 . .
O47 C461 H46E 109.5 . .
H47A C461 H46E 110.3 . .
H46D C461 H46E 109.5 . .
O47 C461 H46F 109.5 . .
H47A C461 H46F 74.8 . .
H46D C461 H46F 109.5 . .
H46E C461 H46F 109.5 . .
O47 C461 H47B 38.6(14) . .
H47A C461 H47B 64(3) . .
H46D C461 H47B 109.9 . .
H46E C461 H47B 73.5 . .
H46F C461 H47B 136.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 1.827(2) .
Mn1 O9 1.857(2) .
Mn1 O1 1.898(2) .
Mn1 O8 1.920(2) .
Mn1 O38 1.924(2) .
Mn1 O6 1.937(2) .
Mn1 Mn2 2.7593(6) .
Mn1 Mn5 2.8066(7) .
Mn1 Mn3 2.8644(6) 2_666
O1 Mn2 1.893(2) .
O1 Mn3 1.917(2) 2_666
Mn2 O2 1.835(2) .
Mn2 O10 1.896(2) .
Mn2 O3 1.916(2) 2_666
Mn2 O3 1.941(2) .
Mn2 O4 1.945(2) .
Mn2 Mn3 2.8906(6) 2_666
Mn2 Mn2 2.9082(9) 2_666
Mn2 Mn3 2.9149(6) .
Mn3 O11 1.860(2) .
Mn3 O12 1.861(2) .
Mn3 O1 1.917(2) 2_666
Mn3 O3 1.920(2) .
Mn3 O6 1.926(2) 2_666
Mn3 O4 1.942(2) .
Mn3 Mn8 2.7845(6) .
Mn3 Mn1 2.8644(6) 2_666
Mn3 Mn2 2.8906(6) 2_666
O3 Mn2 1.916(2) 2_666
Mn4 O8 1.863(2) .
Mn4 O16 1.948(3) .
Mn4 O34 2.029(3) .
Mn4 O12 2.049(2) 2_666
Mn4 O17 2.093(3) .
Mn4 O39 2.125(3) .
O4 C5 1.434(4) .
Mn5 O9 1.879(2) .
Mn5 O8 1.883(2) .
Mn5 O20 1.914(2) .
Mn5 O21 1.956(2) .
Mn5 O41 2.203(3) .
Mn5 O35 2.244(3) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
Mn6 O9 1.869(2) .
Mn6 O25 1.908(2) .
Mn6 O10 1.917(2) .
Mn6 O24 1.964(2) .
Mn6 O44 2.217(3) .
Mn6 O45 2.269(3) .
Mn6 Mn7 2.9321(6) .
O6 C7 1.435(4) .
O6 Mn3 1.926(2) 2_666
Mn7 O10 1.897(2) .
Mn7 O11 1.900(2) .
Mn7 O25 1.934(2) .
Mn7 O27 1.941(2) .
Mn7 O48 2.216(2) .
Mn7 O47 2.237(3) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
Mn8 O12 1.883(2) .
Mn8 O11 1.905(2) .
Mn8 O13 1.959(2) 2_666
Mn8 O30 1.974(2) .
Mn8 O51 2.169(2) .
Mn8 O31 2.191(2) 2_666
O12 Mn4 2.049(2) 2_666
O13 C14 1.261(4) .
O13 Mn8 1.959(2) 2_666
C14 O16 1.252(4) .
C14 C15 1.499(5) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
O17 C18 1.245(5) .
C18 O20 1.259(4) .
C18 C19 1.505(5) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
O21 C22 1.261(4) .
C22 O24 1.256(4) .
C22 C23 1.504(5) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
O25 C260 1.414(7) .
O25 C261 1.414(7) .
O27 C28 1.268(4) .
C28 O30 1.249(4) .
C28 C29 1.501(5) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
O31 C32 1.260(4) .
O31 Mn8 2.191(2) 2_666
C32 O34 1.267(4) .
C32 C33 1.496(5) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
O35 C36 1.244(5) .
C36 O38 1.285(4) .
C36 C37 1.520(5) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
O39 C421 1.296(16) .
O39 C400 1.537(9) .
O41 C420 1.339(5) .
O41 C421 1.413(14) .
O44 C420 1.279(5) .
O44 C401 1.633(19) .
O45 C460 1.20(2) .
O45 H45 0.872(19) .
O47 C461 1.275(18) .
O47 H47A 0.95(7) .
O47 H47B 0.87(2) .
O48 C49 1.255(4) .
C49 O51 1.259(4) .
C49 C50 1.511(5) .
C50 H49A 0.9800 .
C50 H49B 0.9800 .
C50 H49C 0.9800 .
O52 H52A 0.89(2) .
O52 H52B 0.90(2) .
C260 H26A 0.9800 .
C260 H26B 0.9800 .
C260 H26C 0.9800 .
C261 H26D 0.9800 .
C261 H26E 0.9800 .
C261 H26F 0.9800 .
C400 H40A 0.9800 .
C400 H40B 0.9800 .
C400 H40C 0.9800 .
C401 H40D 0.9800 .
C401 H40E 0.9800 .
C401 H40F 0.9800 .
C420 C430 1.510(7) .
C421 C431 1.55(2) .
C430 H43A 0.9800 .
C430 H43B 0.9800 .
C430 H43C 0.9800 .
C431 H43D 0.9800 .
C431 H43E 0.9800 .
C431 H43F 0.9800 .
C460 H46A 0.9800 .
C460 H46B 0.9800 .
C460 H46C 0.9800 .
C461 H47A 1.58(7) .
C461 H46D 0.9800 .
C461 H46E 0.9800 .
C461 H46F 0.9800 .
C461 H47B 1.36(6) .
O531 O531 1.510(15) 2
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O45 H45 O48 0.872(19) 1.90(3) 2.734(3) 159(5) .
O47 H47A O52 0.95(7) 1.81(7) 2.732(4) 163(6) .
O52 H52A O52 0.89(2) 1.96(4) 2.768(8) 150(6) 2_665
O52 H52B O31 0.90(2) 1.89(2) 2.781(4) 168(5) 1_554
O47 H47B O44 0.87(2) 2.01(3) 2.851(4) 160(6) .
