#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:43:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179125 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/87/4308798.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_4308798
loop_
_publ_author_name
'Evan M. Rumberger'
'Sonali J. Shah'
'Christopher C. Beedle'
'Lev N. Zakharov'
'Arnold L. Rheingold'
'David N. Hendrickson'
_publ_section_title
;
Wheel-Shaped [Mn12] Single-Molecule Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2742
_journal_page_last               2752
_journal_paper_doi               10.1021/ic048316l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C98 H187 Mn12 N11 O44'
_chemical_formula_weight         2882.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.0640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.0196(17)
_cell_length_b                   20.6862(14)
_cell_length_c                   24.1927(16)
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.32
_cell_volume                     13019.4(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            56454
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             6016
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         14795
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0428
_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)+(0.0523P)²+6.4117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                11218
_reflns_number_total             14795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048316lsi20041123_074926.cif
_cod_data_source_block           hen125
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308798
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.129175(16) 0.88055(2) 0.164235(16) 0.02258(10) Uani 1 1 d . . .
Mn2 Mn 0.210540(15) 0.770648(19) 0.194035(16) 0.02016(9) Uani 1 1 d . . .
Mn3 Mn 0.196162(15) 0.626063(18) 0.155012(15) 0.01931(9) Uani 1 1 d . . .
Mn4 Mn 0.204297(15) 0.515043(18) 0.065408(15) 0.01927(9) Uani 1 1 d . . .
Mn5 Mn 0.312530(15) 0.478252(19) 0.014722(16) 0.02014(9) Uani 1 1 d . . .
Mn6 Mn 0.389833(15) 0.485902(19) -0.100097(15) 0.01903(9) Uani 1 1 d . . .
O1 O 0.13500(7) 0.87821(9) 0.25327(7) 0.0288(4) Uani 1 1 d . . .
O2 O 0.20034(7) 0.80896(9) 0.26649(7) 0.0246(4) Uani 1 1 d . . .
O3 O 0.20723(7) 0.85389(8) 0.15870(7) 0.0243(4) Uani 1 1 d . . .
O4 O 0.22607(7) 0.72376(8) 0.12914(7) 0.0238(4) Uani 1 1 d . . .
O5 O 0.12712(7) 0.77387(9) 0.16619(7) 0.0237(4) Uani 1 1 d . . .
O6 O 0.12003(7) 0.67056(9) 0.14057(7) 0.0245(4) Uani 1 1 d . . .
O7 O 0.21487(7) 0.68841(9) 0.22650(7) 0.0221(4) Uani 1 1 d . . .
O8 O 0.16920(7) 0.52712(9) 0.13228(7) 0.0260(4) Uani 1 1 d . . .
O9 O 0.27553(7) 0.58556(9) 0.16361(7) 0.0237(4) Uani 1 1 d . . .
O10 O 0.28474(7) 0.51280(8) 0.09623(7) 0.0210(4) Uani 1 1 d . . .
O11 O 0.20563(7) 0.60635(8) 0.06599(7) 0.0233(4) Uani 1 1 d . . .
O12 O 0.23580(7) 0.50916(8) -0.00529(7) 0.0211(4) Uani 1 1 d . . .
O13 O 0.20144(7) 0.42040(8) 0.07311(7) 0.0222(4) Uani 1 1 d . . .
O14 O 0.27501(7) 0.38569(8) 0.03554(7) 0.0227(4) Uani 1 1 d . . .
O15 O 0.34386(7) 0.57312(9) 0.00533(7) 0.0266(4) Uani 1 1 d . . .
O16 O 0.37656(7) 0.58787(9) -0.07761(7) 0.0228(4) Uani 1 1 d . . .
O17 O 0.33073(7) 0.44850(9) -0.06787(7) 0.0221(4) Uani 1 1 d . . .
O18 O 0.35552(7) 0.51526(9) -0.16556(7) 0.0237(4) Uani 1 1 d . . .
O19 O 0.45678(7) 0.50344(9) -0.13350(7) 0.0232(4) Uani 1 1 d . . .
O20 O 0.45180(7) 0.60246(9) -0.17062(8) 0.0269(4) Uani 1 1 d . . .
O21 O 0.38642(7) 0.43911(9) 0.03965(7) 0.0253(4) Uani 1 1 d . . .
O22 O 0.43192(7) 0.46232(9) -0.03601(7) 0.0229(4) Uani 1 1 d . . .
N1 N 0.29758(9) 0.79684(11) 0.19098(10) 0.0288(5) Uani 1 1 d . . .
N2 N 0.16609(9) 0.57217(11) 0.23926(9) 0.0256(5) Uani 1 1 d . . .
N3 N 0.13356(9) 0.53353(11) 0.00338(9) 0.0257(5) Uani 1 1 d . . .
N4 N 0.38506(9) 0.38878(11) -0.15230(9) 0.0243(5) Uani 1 1 d . . .
C1 C 0.16863(11) 0.85195(13) 0.28253(11) 0.0254(6) Uani 1 1 d . . .
C2 C 0.17432(14) 0.87153(17) 0.34170(12) 0.0435(8) Uani 1 1 d . . .
H2A H 0.1486 0.9045 0.3502 0.065 Uiso 1 1 calc R . .
H2B H 0.2088 0.8892 0.3484 0.065 Uiso 1 1 calc R . .
H2C H 0.1693 0.8337 0.3654 0.065 Uiso 1 1 calc R . .
C3 C 0.29841(11) 0.86021(13) 0.16265(12) 0.0287(6) Uani 1 1 d . . .
H3A H 0.3028 0.8538 0.1225 0.034 Uiso 1 1 calc R . .
H3B H 0.3277 0.8862 0.1769 0.034 Uiso 1 1 calc R . .
C4 C 0.24839(11) 0.89568(13) 0.17283(12) 0.0285(6) Uani 1 1 d . . .
H4A H 0.2465 0.9083 0.2122 0.034 Uiso 1 1 calc R . .
H4B H 0.2465 0.9353 0.1500 0.034 Uiso 1 1 calc R . .
C5 C 0.31530(11) 0.74331(14) 0.15552(13) 0.0331(7) Uani 1 1 d . . .
H5A H 0.3197 0.7037 0.1780 0.040 Uiso 1 1 calc R . .
H5B H 0.3490 0.7545 0.1397 0.040 Uiso 1 1 calc R . .
C6 C 0.27660(11) 0.73088(14) 0.10920(12) 0.0333(7) Uani 1 1 d . . .
H6A H 0.2773 0.7673 0.0827 0.040 Uiso 1 1 calc R . .
H6B H 0.2864 0.6911 0.0892 0.040 Uiso 1 1 calc R . .
C7 C 0.32192(11) 0.79839(14) 0.24659(12) 0.0312(7) Uani 1 1 d . . .
H7A H 0.3141 0.7571 0.2653 0.037 Uiso 1 1 calc R . .
H7B H 0.3054 0.8333 0.2680 0.037 Uiso 1 1 calc R . .
C8 C 0.37993(11) 0.80872(16) 0.24981(14) 0.0404(8) Uani 1 1 d . . .
H8A H 0.3974 0.7707 0.2338 0.048 Uiso 1 1 calc R . .
H8B H 0.3890 0.8471 0.2275 0.048 Uiso 1 1 calc R . .
C9 C 0.39908(12) 0.81849(16) 0.30898(15) 0.0447(8) Uani 1 1 d . . .
H9A H 0.3922 0.7788 0.3305 0.054 Uiso 1 1 calc R . .
H9B H 0.3796 0.8543 0.3258 0.054 Uiso 1 1 calc R . .
C10 C 0.45628(14) 0.8338(2) 0.31312(19) 0.0634(11) Uani 1 1 d . . .
H10A H 0.4664 0.8396 0.3520 0.095 Uiso 1 1 calc R . .
H10B H 0.4633 0.8737 0.2927 0.095 Uiso 1 1 calc R . .
H10C H 0.4759 0.7981 0.2973 0.095 Uiso 1 1 calc R . .
C11 C 0.10372(10) 0.72710(14) 0.14184(10) 0.0243(6) Uani 1 1 d . . .
C12 C 0.05367(12) 0.74168(16) 0.11234(14) 0.0415(8) Uani 1 1 d . . .
H12A H 0.0399 0.7019 0.0957 0.062 Uiso 1 1 calc R . .
H12B H 0.0594 0.7738 0.0833 0.062 Uiso 1 1 calc R . .
H12C H 0.0291 0.7588 0.1388 0.062 Uiso 1 1 calc R . .
C13 C 0.20075(11) 0.59691(14) 0.28259(11) 0.0273(6) Uani 1 1 d . . .
H13A H 0.2356 0.5791 0.2774 0.033 Uiso 1 1 calc R . .
H13B H 0.1886 0.5826 0.3192 0.033 Uiso 1 1 calc R . .
C14 C 0.20289(11) 0.67027(14) 0.28092(11) 0.0272(6) Uani 1 1 d . . .
H14A H 0.1693 0.6887 0.2913 0.033 Uiso 1 1 calc R . .
H14B H 0.2295 0.6864 0.3072 0.033 Uiso 1 1 calc R . .
C15 C 0.17778(15) 0.50398(15) 0.22785(13) 0.0433(8) Uani 1 1 d . . .
H15A H 0.1628 0.4768 0.2571 0.052 Uiso 1 1 calc R . .
H15B H 0.2155 0.4979 0.2293 0.052 Uiso 1 1 calc R . .
C16 C 0.15784(15) 0.48193(16) 0.17357(13) 0.0471(9) Uani 1 1 d . . .
H16A H 0.1735 0.4397 0.1644 0.056 Uiso 1 1 calc R . .
H16B H 0.1202 0.4760 0.1753 0.056 Uiso 1 1 calc R . .
C17 C 0.11205(11) 0.58579(17) 0.25006(12) 0.0356(7) Uani 1 1 d . . .
H17A H 0.0914 0.5719 0.2174 0.043 Uiso 1 1 calc R . .
H17B H 0.1080 0.6332 0.2535 0.043 Uiso 1 1 calc R . .
C18 C 0.08943(14) 0.5542(2) 0.30125(15) 0.0592(11) Uani 1 1 d . . .
H18A H 0.0882 0.5068 0.2954 0.071 Uiso 1 1 calc R . .
H18B H 0.1127 0.5626 0.3333 0.071 Uiso 1 1 calc R . .
C19 C 0.03785(16) 0.5767(4) 0.3147(2) 0.119(3) Uani 1 1 d . . .
H19A H 0.0159 0.5715 0.2811 0.143 Uiso 1 1 calc R . .
H19B H 0.0402 0.6237 0.3223 0.143 Uiso 1 1 calc R . .
C20 C 0.01039(16) 0.5465(3) 0.36139(18) 0.109(2) Uani 1 1 d . . .
H20A H -0.0233 0.5670 0.3652 0.163 Uiso 1 1 calc R . .
H20B H 0.0306 0.5524 0.3956 0.163 Uiso 1 1 calc R . .
H20C H 0.0058 0.5002 0.3541 0.163 Uiso 1 1 calc R . .
C21 C 0.30237(10) 0.55209(12) 0.13271(10) 0.0207(5) Uani 1 1 d . . .
C22 C 0.35965(10) 0.55541(14) 0.13893(12) 0.0295(6) Uani 1 1 d . . .
H22A H 0.3689 0.5867 0.1678 0.044 Uiso 1 1 calc R . .
H22B H 0.3745 0.5689 0.1038 0.044 Uiso 1 1 calc R . .
H22C H 0.3731 0.5127 0.1492 0.044 Uiso 1 1 calc R . .
C23 C 0.12701(12) 0.60394(14) 0.01352(12) 0.0343(7) Uani 1 1 d . . .
H23A H 0.1057 0.6104 0.0466 0.041 Uiso 1 1 calc R . .
H23B H 0.1088 0.6239 -0.0185 0.041 Uiso 1 1 calc R . .
C24 C 0.17825(12) 0.63643(14) 0.02228(11) 0.0313(7) Uani 1 1 d . . .
H24A H 0.1983 0.6337 -0.0120 0.038 Uiso 1 1 calc R . .
H24B H 0.1730 0.6827 0.0310 0.038 Uiso 1 1 calc R . .
C25 C 0.15469(11) 0.52118(14) -0.05220(11) 0.0282(6) Uani 1 1 d . . .
H25A H 0.1619 0.5628 -0.0707 0.034 Uiso 1 1 calc R . .
H25B H 0.1291 0.4973 -0.0751 0.034 Uiso 1 1 calc R . .
C26 C 0.20375(10) 0.48197(13) -0.04702(11) 0.0244(6) Uani 1 1 d . . .
H26A H 0.1955 0.4367 -0.0375 0.029 Uiso 1 1 calc R . .
H26B H 0.2218 0.4821 -0.0827 0.029 Uiso 1 1 calc R . .
C27 C 0.08467(11) 0.49970(16) 0.01229(13) 0.0345(7) Uani 1 1 d . . .
H27A H 0.0594 0.5141 -0.0163 0.041 Uiso 1 1 calc R . .
H27B H 0.0714 0.5127 0.0487 0.041 Uiso 1 1 calc R . .
C28 C 0.08810(11) 0.42714(16) 0.01043(14) 0.0392(8) Uani 1 1 d . . .
H28A H 0.1135 0.4121 0.0385 0.047 Uiso 1 1 calc R . .
H28B H 0.1000 0.4134 -0.0264 0.047 Uiso 1 1 calc R . .
C29 C 0.03603(13) 0.39637(19) 0.02151(16) 0.0516(9) Uani 1 1 d . . .
H29A H 0.0246 0.4097 0.0586 0.062 Uiso 1 1 calc R . .
H29B H 0.0106 0.4127 -0.0060 0.062 Uiso 1 1 calc R . .
C30 C 0.03724(16) 0.3239(2) 0.0188(2) 0.0750(13) Uani 1 1 d . . .
H30A H 0.0029 0.3068 0.0262 0.112 Uiso 1 1 calc R . .
H30B H 0.0618 0.3074 0.0465 0.112 Uiso 1 1 calc R . .
H30C H 0.0477 0.3103 -0.0181 0.112 Uiso 1 1 calc R . .
C31 C 0.23288(10) 0.37651(13) 0.05780(10) 0.0229(6) Uani 1 1 d . . .
C32 C 0.21569(12) 0.30839(14) 0.06929(13) 0.0349(7) Uani 1 1 d . . .
H32A H 0.2418 0.2779 0.0565 0.052 Uiso 1 1 calc R . .
H32B H 0.1830 0.3001 0.0498 0.052 Uiso 1 1 calc R . .
H32C H 0.2111 0.3028 0.1091 0.052 Uiso 1 1 calc R . .
C33 C 0.35482(10) 0.60838(13) -0.03391(11) 0.0228(6) Uani 1 1 d . . .
C34 C 0.34285(15) 0.67894(15) -0.03050(12) 0.0435(9) Uani 1 1 d . . .
H34A H 0.3266 0.6882 0.0048 0.065 Uiso 1 1 calc R . .
H34B H 0.3194 0.6909 -0.0609 0.065 Uiso 1 1 calc R . .
H34C H 0.3747 0.7039 -0.0332 0.065 Uiso 1 1 calc R . .
C35 C 0.35180(10) 0.34983(13) -0.11635(11) 0.0248(6) Uani 1 1 d . . .
H35A H 0.3726 0.3309 -0.0857 0.030 Uiso 1 1 calc R . .
H35B H 0.3362 0.3140 -0.1379 0.030 Uiso 1 1 calc R . .
C36 C 0.30997(10) 0.39207(13) -0.09309(11) 0.0243(6) Uani 1 1 d . . .
H36A H 0.2857 0.4047 -0.1232 0.029 Uiso 1 1 calc R . .
H36B H 0.2905 0.3672 -0.0654 0.029 Uiso 1 1 calc R . .
C37 C 0.35700(12) 0.40858(14) -0.20343(11) 0.0314(7) Uani 1 1 d . . .
H37A H 0.3199 0.3997 -0.1995 0.038 Uiso 1 1 calc R . .
H37B H 0.3695 0.3830 -0.2351 0.038 Uiso 1 1 calc R . .
C38 C 0.36483(12) 0.47925(13) -0.21450(11) 0.0295(6) Uani 1 1 d . . .
H38A H 0.4005 0.4868 -0.2266 0.035 Uiso 1 1 calc R . .
H38B H 0.3410 0.4936 -0.2444 0.035 Uiso 1 1 calc R . .
C39 C 0.43442(11) 0.35830(14) -0.16635(12) 0.0328(7) Uani 1 1 d . . .
H39A H 0.4530 0.3875 -0.1915 0.039 Uiso 1 1 calc R . .
H39B H 0.4272 0.3177 -0.1867 0.039 Uiso 1 1 calc R . .
C40 C 0.46913(11) 0.34298(15) -0.11741(14) 0.0365(7) Uani 1 1 d . . .
H40A H 0.4555 0.3047 -0.0980 0.044 Uiso 1 1 calc R . .
H40B H 0.4687 0.3798 -0.0913 0.044 Uiso 1 1 calc R . .
C41 C 0.52433(12) 0.3297(2) -0.13359(16) 0.0549(10) Uani 1 1 d . . .
H41A H 0.5379 0.3674 -0.1538 0.066 Uiso 1 1 calc R . .
H41B H 0.5251 0.2918 -0.1586 0.066 Uiso 1 1 calc R . .
C42 C 0.55851(13) 0.3164(2) -0.08303(19) 0.0655(12) Uani 1 1 d . . .
H42A H 0.5938 0.3082 -0.0948 0.098 Uiso 1 1 calc R . .
H42B H 0.5456 0.2785 -0.0634 0.098 Uiso 1 1 calc R . .
H42C H 0.5581 0.3540 -0.0584 0.098 Uiso 1 1 calc R . .
C43 C 0.47488(10) 0.55083(13) -0.16052(10) 0.0232(6) Uani 1 1 d . . .
C44 C 0.52861(11) 0.54196(14) -0.18076(12) 0.0314(7) Uani 1 1 d . . .
H44A H 0.5392 0.5808 -0.2007 0.047 Uiso 1 1 calc R . .
H44B H 0.5297 0.5046 -0.2056 0.047 Uiso 1 1 calc R . .
H44C H 0.5520 0.5346 -0.1492 0.047 Uiso 1 1 calc R . .
C45 C 0.42658(10) 0.43806(13) 0.01219(11) 0.0228(6) Uani 1 1 d . . .
C46 C 0.47395(11) 0.40682(16) 0.03582(12) 0.0341(7) Uani 1 1 d . . .
H46A H 0.4667 0.3894 0.0725 0.051 Uiso 1 1 calc R . .
H46B H 0.5015 0.4390 0.0389 0.051 Uiso 1 1 calc R . .
H46C H 0.4847 0.3716 0.0115 0.051 Uiso 1 1 calc R . .
N1S N 0.1669(2) 0.6805(3) 0.4169(2) 0.117(2) Uani 1 1 d D . .
C1S C 0.1533(3) 0.7203(3) 0.4340(2) 0.0854(18) Uani 1 1 d D . .
C2S C 0.1320(2) 0.7803(2) 0.4587(2) 0.0923(18) Uani 1 1 d D . .
H2SA H 0.1087 0.7688 0.4886 0.138 Uiso 1 1 calc R . .
H2SB H 0.1130 0.8047 0.4302 0.138 Uiso 1 1 calc R . .
H2SC H 0.1602 0.8069 0.4736 0.138 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mn1 O20 174.28(7) . 7_565 ?
O3 Mn1 O1 90.44(7) . . ?
O20 Mn1 O1 89.01(7) 7_565 . ?
O3 Mn1 O18 94.76(7) . 7_565 ?
O20 Mn1 O18 90.93(7) 7_565 7_565 ?
O1 Mn1 O18 89.89(7) . 7_565 ?
O3 Mn1 O16 93.76(7) . 7_565 ?
O20 Mn1 O16 88.31(7) 7_565 7_565 ?
O1 Mn1 O16 163.99(7) . 7_565 ?
O18 Mn1 O16 74.38(6) 7_565 7_565 ?
O3 Mn1 O5 76.35(7) . . ?
O20 Mn1 O5 97.93(7) 7_565 . ?
O1 Mn1 O5 87.56(7) . . ?
O18 Mn1 O5 170.73(7) 7_565 . ?
O16 Mn1 O5 108.44(7) 7_565 . ?
O3 Mn1 Mn2 35.95(5) . . ?
O20 Mn1 Mn2 138.73(5) 7_565 . ?
O1 Mn1 Mn2 73.95(5) . . ?
O18 Mn1 Mn2 125.43(5) 7_565 . ?
O16 Mn1 Mn2 117.51(5) 7_565 . ?
O5 Mn1 Mn2 45.33(5) . . ?
O3 Mn1 Mn6 109.55(5) . 7_565 ?
O20 Mn1 Mn6 75.55(5) 7_565 7_565 ?
O1 Mn1 Mn6 120.70(5) . 7_565 ?
O18 Mn1 Mn6 35.44(5) 7_565 7_565 ?
O16 Mn1 Mn6 43.48(5) 7_565 7_565 ?
O5 Mn1 Mn6 150.34(5) . 7_565 ?
Mn2 Mn1 Mn6 145.356(17) . 7_565 ?
O7 Mn2 O4 82.57(8) . . ?
O7 Mn2 O3 178.15(8) . . ?
O4 Mn2 O3 95.65(8) . . ?
O7 Mn2 O2 90.02(8) . . ?
O4 Mn2 O2 171.52(8) . . ?
O3 Mn2 O2 91.72(8) . . ?
O7 Mn2 O5 101.61(7) . . ?
O4 Mn2 O5 89.23(7) . . ?
O3 Mn2 O5 78.84(7) . . ?
O2 Mn2 O5 96.32(7) . . ?
O7 Mn2 N1 99.97(8) . . ?
O4 Mn2 N1 82.56(8) . . ?
O3 Mn2 N1 79.24(8) . . ?
O2 Mn2 N1 94.74(8) . . ?
O5 Mn2 N1 155.68(8) . . ?
O7 Mn2 Mn3 43.27(5) . . ?
O4 Mn2 Mn3 45.03(5) . . ?
O3 Mn2 Mn3 135.34(6) . . ?
O2 Mn2 Mn3 129.63(6) . . ?
O5 Mn2 Mn3 80.28(5) . . ?
N1 Mn2 Mn3 108.70(6) . . ?
O7 Mn2 Mn1 141.04(6) . . ?
O4 Mn2 Mn1 109.23(6) . . ?
O3 Mn2 Mn1 40.12(6) . . ?
O2 Mn2 Mn1 79.15(5) . . ?
O5 Mn2 Mn1 43.97(5) . . ?
N1 Mn2 Mn1 118.02(6) . . ?
Mn3 Mn2 Mn1 122.334(16) . . ?
O7 Mn3 O6 93.70(7) . . ?
O7 Mn3 O11 147.71(7) . . ?
O6 Mn3 O11 92.21(7) . . ?
O7 Mn3 O8 142.62(7) . . ?
O6 Mn3 O8 93.81(7) . . ?
O11 Mn3 O8 68.31(6) . . ?
O7 Mn3 O9 87.48(7) . . ?
O6 Mn3 O9 175.28(7) . . ?
O11 Mn3 O9 84.38(7) . . ?
O8 Mn3 O9 87.98(7) . . ?
O7 Mn3 O4 67.77(6) . . ?
O6 Mn3 O4 84.02(7) . . ?
O11 Mn3 O4 81.36(6) . . ?
O8 Mn3 O4 149.51(7) . . ?
O9 Mn3 O4 92.22(7) . . ?
O7 Mn3 N2 71.62(7) . . ?
O6 Mn3 N2 91.24(7) . . ?
O11 Mn3 N2 139.96(7) . . ?
O8 Mn3 N2 71.66(7) . . ?
O9 Mn3 N2 93.47(7) . . ?
O4 Mn3 N2 138.65(7) . . ?
O7 Mn3 Mn2 35.69(5) . . ?
O6 Mn3 Mn2 75.71(5) . . ?
O11 Mn3 Mn2 116.84(5) . . ?
O8 Mn3 Mn2 168.17(5) . . ?
O9 Mn3 Mn2 102.90(5) . . ?
O4 Mn3 Mn2 36.43(4) . . ?
N2 Mn3 Mn2 102.65(5) . . ?
O7 Mn3 Mn4 160.80(5) . . ?
O6 Mn3 Mn4 105.39(5) . . ?
O11 Mn3 Mn4 35.85(5) . . ?
O8 Mn3 Mn4 35.93(5) . . ?
O9 Mn3 Mn4 73.66(5) . . ?
O4 Mn3 Mn4 115.55(5) . . ?
N2 Mn3 Mn4 105.33(5) . . ?
Mn2 Mn3 Mn4 151.950(16) . . ?
O8 Mn4 O11 82.56(8) . . ?
O8 Mn4 O12 174.54(8) . . ?
O11 Mn4 O12 93.56(8) . . ?
O8 Mn4 O13 91.77(7) . . ?
O11 Mn4 O13 174.02(7) . . ?
O12 Mn4 O13 92.23(7) . . ?
O8 Mn4 O10 100.59(7) . . ?
O11 Mn4 O10 90.08(7) . . ?
O12 Mn4 O10 83.20(7) . . ?
O13 Mn4 O10 89.10(7) . . ?
O8 Mn4 N3 97.93(8) . . ?
O11 Mn4 N3 81.84(8) . . ?
O12 Mn4 N3 77.65(7) . . ?
O13 Mn4 N3 100.90(8) . . ?
O10 Mn4 N3 158.65(7) . . ?
O8 Mn4 Mn3 43.82(6) . . ?
O11 Mn4 Mn3 43.24(5) . . ?
O12 Mn4 Mn3 133.84(5) . . ?
O13 Mn4 Mn3 130.79(5) . . ?
O10 Mn4 Mn3 81.90(5) . . ?
N3 Mn4 Mn3 104.70(5) . . ?
O8 Mn4 Mn5 143.74(6) . . ?
O11 Mn4 Mn5 103.04(6) . . ?
O12 Mn4 Mn5 40.92(5) . . ?
O13 Mn4 Mn5 80.44(5) . . ?
O10 Mn4 Mn5 44.44(4) . . ?
N3 Mn4 Mn5 118.29(5) . . ?
Mn3 Mn4 Mn5 120.500(16) . . ?
O15 Mn5 O12 93.30(7) . . ?
O15 Mn5 O17 94.18(7) . . ?
O12 Mn5 O17 95.50(7) . . ?
O15 Mn5 O21 91.98(7) . . ?
O12 Mn5 O21 174.13(7) . . ?
O17 Mn5 O21 86.67(7) . . ?
O15 Mn5 O14 171.62(7) . . ?
O12 Mn5 O14 84.05(7) . . ?
O17 Mn5 O14 93.99(7) . . ?
O21 Mn5 O14 90.36(7) . . ?
O15 Mn5 O10 86.01(7) . . ?
O12 Mn5 O10 77.77(6) . . ?
O17 Mn5 O10 173.26(7) . . ?
O21 Mn5 O10 100.06(7) . . ?
O14 Mn5 O10 85.66(6) . . ?
O15 Mn5 Mn4 99.39(5) . . ?
O12 Mn5 Mn4 35.80(5) . . ?
O17 Mn5 Mn4 129.59(5) . . ?
O21 Mn5 Mn4 140.39(5) . . ?
O14 Mn5 Mn4 73.85(5) . . ?
O10 Mn5 Mn4 43.90(5) . . ?
O17 Mn6 O18 95.78(8) . . ?
O17 Mn6 O22 91.08(7) . . ?
O18 Mn6 O22 173.01(8) . . ?
O17 Mn6 O19 166.48(8) . . ?
O18 Mn6 O19 90.26(8) . . ?
O22 Mn6 O19 83.33(7) . . ?
O17 Mn6 O16 99.00(7) . . ?
O18 Mn6 O16 80.04(7) . . ?
O22 Mn6 O16 97.56(7) . . ?
O19 Mn6 O16 93.94(7) . . ?
O17 Mn6 N4 80.74(7) . . ?
O18 Mn6 N4 78.95(8) . . ?
O22 Mn6 N4 103.59(8) . . ?
O19 Mn6 N4 88.60(7) . . ?
O16 Mn6 N4 158.85(7) . . ?
O17 Mn6 Mn1 115.52(6) . 7_565 ?
O18 Mn6 Mn1 41.90(6) . 7_565 ?
O22 Mn6 Mn1 133.05(6) . 7_565 ?
O19 Mn6 Mn1 76.81(5) . 7_565 ?
O16 Mn6 Mn1 43.24(5) . 7_565 ?
N4 Mn6 Mn1 117.77(6) . 7_565 ?
C1 O1 Mn1 127.98(17) . . ?
C1 O2 Mn2 131.00(17) . . ?
C4 O3 Mn2 114.37(16) . . ?
C4 O3 Mn1 123.40(15) . . ?
Mn2 O3 Mn1 103.93(8) . . ?
C6 O4 Mn2 116.25(16) . . ?
C6 O4 Mn3 120.95(16) . . ?
Mn2 O4 Mn3 98.54(7) . . ?
C11 O5 Mn1 139.18(17) . . ?
C11 O5 Mn2 124.06(17) . . ?
Mn1 O5 Mn2 90.70(7) . . ?
C11 O6 Mn3 133.91(18) . . ?
C14 O7 Mn2 128.30(16) . . ?
C14 O7 Mn3 121.84(15) . . ?
Mn2 O7 Mn3 101.04(7) . . ?
C16 O8 Mn4 129.26(18) . . ?
C16 O8 Mn3 120.36(17) . . ?
Mn4 O8 Mn3 100.25(8) . . ?
C21 O9 Mn3 132.94(17) . . ?
C21 O10 Mn4 123.04(16) . . ?
C21 O10 Mn5 134.08(16) . . ?
Mn4 O10 Mn5 91.66(6) . . ?
C24 O11 Mn4 115.28(16) . . ?
C24 O11 Mn3 125.88(16) . . ?
Mn4 O11 Mn3 100.91(8) . . ?
C26 O12 Mn4 113.99(15) . . ?
C26 O12 Mn5 125.24(15) . . ?
Mn4 O12 Mn5 103.28(8) . . ?
C31 O13 Mn4 130.70(17) . . ?
C31 O14 Mn5 128.80(17) . . ?
C33 O15 Mn5 135.86(17) . . ?
C33 O16 Mn1 131.72(17) . 7_565 ?
C33 O16 Mn6 126.42(17) . . ?
Mn1 O16 Mn6 93.28(7) 7_565 . ?
C36 O17 Mn6 117.56(15) . . ?
C36 O17 Mn5 123.07(15) . . ?
Mn6 O17 Mn5 117.25(8) . . ?
C38 O18 Mn6 116.16(16) . . ?
C38 O18 Mn1 119.55(15) . 7_565 ?
Mn6 O18 Mn1 102.67(8) . 7_565 ?
C43 O19 Mn6 133.75(17) . . ?
C43 O20 Mn1 126.60(17) . 7_565 ?
C45 O21 Mn5 127.36(17) . . ?
C45 O22 Mn6 139.13(17) . . ?
C7 N1 C3 113.1(2) . . ?
C7 N1 C5 114.3(2) . . ?
C3 N1 C5 112.8(2) . . ?
C7 N1 Mn2 112.13(16) . . ?
C3 N1 Mn2 104.08(16) . . ?
C5 N1 Mn2 99.08(16) . . ?
C17 N2 C13 112.7(2) . . ?
C17 N2 C15 114.9(3) . . ?
C13 N2 C15 110.1(2) . . ?
C17 N2 Mn3 112.46(16) . . ?
C13 N2 Mn3 103.51(15) . . ?
C15 N2 Mn3 102.06(17) . . ?
C27 N3 C25 112.7(2) . . ?
C27 N3 C23 109.8(2) . . ?
C25 N3 C23 111.3(2) . . ?
C27 N3 Mn4 119.41(17) . . ?
C25 N3 Mn4 104.37(16) . . ?
C23 N3 Mn4 98.22(16) . . ?
C39 N4 C35 115.1(2) . . ?
C39 N4 C37 110.1(2) . . ?
C35 N4 C37 110.9(2) . . ?
C39 N4 Mn6 116.53(17) . . ?
C35 N4 Mn6 100.01(15) . . ?
C37 N4 Mn6 103.30(16) . . ?
O1 C1 O2 125.7(2) . . ?
O1 C1 C2 119.0(2) . . ?
O2 C1 C2 115.3(2) . . ?
N1 C3 C4 109.5(2) . . ?
O3 C4 C3 108.3(2) . . ?
N1 C5 C6 110.2(2) . . ?
O4 C6 C5 112.0(2) . . ?
N1 C7 C8 117.2(2) . . ?
C9 C8 C7 111.9(3) . . ?
C8 C9 C10 113.1(3) . . ?
O6 C11 O5 124.2(2) . . ?
O6 C11 C12 118.0(3) . . ?
O5 C11 C12 117.8(3) . . ?
N2 C13 C14 110.7(2) . . ?
O7 C14 C13 107.4(2) . . ?
N2 C15 C16 113.2(3) . . ?
O8 C16 C15 110.6(3) . . ?
N2 C17 C18 116.6(3) . . ?
C19 C18 C17 114.3(3) . . ?
C18 C19 C20 119.4(4) . . ?
O9 C21 O10 124.8(2) . . ?
O9 C21 C22 118.9(2) . . ?
O10 C21 C22 116.3(2) . . ?
N3 C23 C24 110.9(2) . . ?
O11 C24 C23 110.0(2) . . ?
N3 C25 C26 110.0(2) . . ?
O12 C26 C25 109.3(2) . . ?
N3 C27 C28 114.7(2) . . ?
C27 C28 C29 111.0(3) . . ?
C30 C29 C28 112.9(3) . . ?
O14 C31 O13 126.1(2) . . ?
O14 C31 C32 119.3(2) . . ?
O13 C31 C32 114.6(2) . . ?
O15 C33 O16 123.4(2) . . ?
O15 C33 C34 118.9(2) . . ?
O16 C33 C34 117.7(2) . . ?
N4 C35 C36 109.7(2) . . ?
O17 C36 C35 111.4(2) . . ?
N4 C37 C38 110.6(2) . . ?
O18 C38 C37 109.6(2) . . ?
N4 C39 C40 114.8(2) . . ?
C39 C40 C41 113.0(3) . . ?
C40 C41 C42 111.5(3) . . ?
O20 C43 O19 125.4(2) . . ?
O20 C43 C44 119.2(2) . . ?
O19 C43 C44 115.4(2) . . ?
O21 C45 O22 125.8(2) . . ?
O21 C45 C46 119.7(2) . . ?
O22 C45 C46 114.5(2) . . ?
N1S C1S C2S 178.7(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O3 2.1112(19) . ?
Mn1 O20 2.1445(19) 7_565 ?
Mn1 O1 2.1570(18) . ?
Mn1 O18 2.1919(19) 7_565 ?
Mn1 O16 2.1976(17) 7_565 ?
Mn1 O5 2.2079(18) . ?
Mn1 Mn2 3.1802(6) . ?
Mn1 Mn6 3.2025(6) 7_565 ?
Mn2 O7 1.8761(18) . ?
Mn2 O4 1.8954(17) . ?
Mn2 O3 1.9237(18) . ?
Mn2 O2 1.9464(17) . ?
Mn2 O5 2.2618(18) . ?
Mn2 N1 2.331(2) . ?
Mn2 Mn3 3.1565(6) . ?
Mn3 O7 2.2046(18) . ?
Mn3 O6 2.2064(18) . ?
Mn3 O11 2.2102(17) . ?
Mn3 O8 2.2291(18) . ?
Mn3 O9 2.2347(18) . ?
Mn3 O4 2.2583(18) . ?
Mn3 N2 2.463(2) . ?
Mn3 Mn4 3.1678(6) . ?
Mn4 O8 1.8890(18) . ?
Mn4 O11 1.8893(18) . ?
Mn4 O12 1.9141(17) . ?
Mn4 O13 1.9681(18) . ?
Mn4 O10 2.2093(18) . ?
Mn4 N3 2.384(2) . ?
Mn4 Mn5 3.1847(6) . ?
Mn5 O15 2.1388(19) . ?
Mn5 O12 2.1433(18) . ?
Mn5 O17 2.1520(17) . ?
Mn5 O21 2.1616(18) . ?
Mn5 O14 2.2117(18) . ?
Mn5 O10 2.2306(17) . ?
Mn6 O17 1.9014(17) . ?
Mn6 O18 1.9031(18) . ?
Mn6 O22 1.9438(18) . ?
Mn6 O19 1.9675(18) . ?
Mn6 O16 2.2071(18) . ?
Mn6 N4 2.375(2) . ?
Mn6 Mn1 3.2025(6) 7_565 ?
O1 C1 1.241(3) . ?
O2 C1 1.278(3) . ?
O3 C4 1.413(3) . ?
O4 C6 1.417(3) . ?
O5 C11 1.281(3) . ?
O6 C11 1.245(3) . ?
O7 C14 1.410(3) . ?
O8 C16 1.404(4) . ?
O9 C21 1.243(3) . ?
O10 C21 1.279(3) . ?
O11 C24 1.409(3) . ?
O12 C26 1.414(3) . ?
O13 C31 1.281(3) . ?
O14 C31 1.245(3) . ?
O15 C33 1.235(3) . ?
O16 C33 1.281(3) . ?
O16 Mn1 2.1976(17) 7_565 ?
O17 C36 1.419(3) . ?
O18 C38 1.423(3) . ?
O18 Mn1 2.1919(19) 7_565 ?
O19 C43 1.273(3) . ?
O20 C43 1.247(3) . ?
O20 Mn1 2.1445(19) 7_565 ?
O21 C45 1.249(3) . ?
O22 C45 1.279(3) . ?
N1 C7 1.477(4) . ?
N1 C3 1.480(4) . ?
N1 C5 1.480(3) . ?
N2 C17 1.462(4) . ?
N2 C13 1.463(3) . ?
N2 C15 1.470(4) . ?
N3 C27 1.471(4) . ?
N3 C25 1.484(3) . ?
N3 C23 1.487(4) . ?
N4 C39 1.476(4) . ?
N4 C35 1.477(3) . ?
N4 C37 1.482(4) . ?
C1 C2 1.493(4) . ?
C3 C4 1.518(4) . ?
C5 C6 1.514(4) . ?
C7 C8 1.525(4) . ?
C8 C9 1.521(5) . ?
C9 C10 1.523(5) . ?
C11 C12 1.504(4) . ?
C13 C14 1.519(4) . ?
C15 C16 1.475(5) . ?
C17 C18 1.528(4) . ?
C18 C19 1.463(6) . ?
C19 C20 1.486(5) . ?
C21 C22 1.497(4) . ?
C23 C24 1.505(4) . ?
C25 C26 1.516(4) . ?
C27 C28 1.504(4) . ?
C28 C29 1.525(4) . ?
C29 C30 1.500(6) . ?
C31 C32 1.506(4) . ?
C33 C34 1.495(4) . ?
C35 C36 1.513(4) . ?
C37 C38 1.501(4) . ?
C39 C40 1.509(4) . ?
C40 C41 1.521(4) . ?
C41 C42 1.524(6) . ?
C43 C44 1.501(4) . ?
C45 C46 1.496(4) . ?
N1S C1S 0.989(6) . ?
C1S C2S 1.490(7) . ?
