#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:43:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179125 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/87/4308799.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_4308799
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            'C92 H178 Mn12 N8 O44'
_chemical_formula_weight         2759.70
_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                117.5820(10)
_cell_angle_beta                 96.4400(10)
_cell_angle_gamma                108.6290(10)
_cell_formula_units_Z            1
_cell_length_a                   14.5942(13)
_cell_length_b                   15.7162(14)
_cell_length_c                   16.5559(15)
_cell_measurement_reflns_used    7678
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.31
_cell_volume                     3032.7(5)
_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 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26100
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Light-brown
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1438
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         13114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0475
_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)+(0.0534P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                8953
_reflns_number_total             13114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048316lsi20041123_074948.cif
_cod_data_source_block           hen123
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4308799
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 0.28459(4) 0.52812(4) 0.78707(4) 0.01857(13) Uani 1 1 d . . .
Mn2 Mn 0.24746(4) 0.32531(4) 0.58754(4) 0.01603(12) Uani 1 1 d . . .
Mn3 Mn 0.14342(4) 0.28461(4) 0.38617(4) 0.01585(12) Uani 1 1 d . . .
Mn4 Mn 0.16511(4) 0.30773(4) 0.20934(4) 0.01531(12) Uani 1 1 d . . .
Mn5 Mn 0.31231(4) 0.22267(4) 0.09629(4) 0.01796(13) Uani 1 1 d . . .
Mn6 Mn 0.53521(4) 0.26687(4) 0.03138(4) 0.01469(12) Uani 1 1 d . . .
O1 O 0.20194(19) 0.39127(19) 0.79366(17) 0.0248(6) Uani 1 1 d . . .
O2 O 0.19421(18) 0.25655(18) 0.65647(16) 0.0196(5) Uani 1 1 d . . .
O3 O 0.35688(17) 0.44141(18) 0.70123(16) 0.0185(5) Uani 1 1 d . . .
O4 O 0.29289(17) 0.36786(18) 0.50379(16) 0.0176(5) Uani 1 1 d . . .
O5 O 0.18159(17) 0.44383(18) 0.63859(16) 0.0180(5) Uani 1 1 d . . .
O6 O 0.11266(17) 0.41412(18) 0.49538(16) 0.0179(5) Uani 1 1 d . . .
O7 O 0.13763(16) 0.21782(18) 0.47720(16) 0.0169(5) Uani 1 1 d . . .
O8 O 0.05494(16) 0.26707(18) 0.25429(16) 0.0168(5) Uani 1 1 d . . .
O9 O 0.18558(18) 0.15619(19) 0.29436(17) 0.0203(5) Uani 1 1 d . . .
O10 O 0.21416(17) 0.17811(18) 0.17438(17) 0.0180(5) Uani 1 1 d . . .
O11 O 0.23957(17) 0.38094(18) 0.34031(16) 0.0176(5) Uani 1 1 d . . .
O12 O 0.28155(17) 0.35994(18) 0.17331(16) 0.0177(5) Uani 1 1 d . . .
O13 O 0.07516(17) 0.23194(18) 0.07891(16) 0.0179(5) Uani 1 1 d . . .
O14 O 0.16844(18) 0.16810(19) -0.01248(17) 0.0233(6) Uani 1 1 d . . .
O15 O 0.44058(18) 0.2702(2) 0.21123(17) 0.0242(6) Uani 1 1 d . . .
O16 O 0.58736(17) 0.32628(18) 0.18339(16) 0.0184(5) Uani 1 1 d . . .
O17 O 0.41267(17) 0.28500(19) 0.03254(16) 0.0186(5) Uani 1 1 d . . .
O18 O 0.61373(17) 0.40999(18) 0.07143(16) 0.0180(5) Uani 1 1 d . . .
O19 O 0.65536(17) 0.23630(18) 0.01892(16) 0.0176(5) Uani 1 1 d . . .
O20 O 0.78977(17) 0.37541(19) 0.14301(17) 0.0212(6) Uani 1 1 d . . .
O21 O 0.31743(18) 0.07233(19) 0.00615(18) 0.0245(6) Uani 1 1 d . . .
O22 O 0.46521(17) 0.11562(18) -0.02578(17) 0.0191(5) Uani 1 1 d . . .
N1 N 0.3787(2) 0.2687(2) 0.5694(2) 0.0217(7) Uani 1 1 d . . .
N2 N -0.0304(2) 0.1573(2) 0.3359(2) 0.0170(6) Uani 1 1 d . . .
N3 N 0.1761(2) 0.4769(2) 0.2523(2) 0.0190(7) Uani 1 1 d . . .
N4 N 0.5000(2) 0.2587(2) -0.1162(2) 0.0170(6) Uani 1 1 d . . .
C1 C 0.1813(3) 0.2967(3) 0.7388(3) 0.0196(8) Uani 1 1 d . . .
C2 C 0.1359(3) 0.2200(3) 0.7688(3) 0.0270(9) Uani 1 1 d . . .
H2A H 0.1292 0.2582 0.8326 0.041 Uiso 1 1 calc R . .
H2B H 0.1803 0.1850 0.7705 0.041 Uiso 1 1 calc R . .
H2C H 0.0687 0.1667 0.7228 0.041 Uiso 1 1 calc R . .
C3 C 0.4645(3) 0.3536(3) 0.6566(3) 0.0270(9) Uani 1 1 d . . .
H3A H 0.5099 0.4037 0.6427 0.032 Uiso 1 1 calc R . .
H3B H 0.5043 0.3226 0.6771 0.032 Uiso 1 1 calc R . .
C4 C 0.4256(3) 0.4122(3) 0.7363(3) 0.0239(8) Uani 1 1 d . . .
H4A H 0.3912 0.3662 0.7591 0.029 Uiso 1 1 calc R . .
H4B H 0.4830 0.4761 0.7909 0.029 Uiso 1 1 calc R . .
C5 C 0.3944(3) 0.2693(3) 0.4833(3) 0.0254(9) Uani 1 1 d . . .
H5A H 0.3434 0.2032 0.4252 0.031 Uiso 1 1 calc R . .
H5B H 0.4629 0.2731 0.4803 0.031 Uiso 1 1 calc R . .
C6 C 0.3844(3) 0.3649(3) 0.4869(3) 0.0240(8) Uani 1 1 d . . .
H6A H 0.4426 0.4308 0.5385 0.029 Uiso 1 1 calc R . .
H6B H 0.3857 0.3602 0.4253 0.029 Uiso 1 1 calc R . .
C7 C 0.3556(3) 0.1659(3) 0.5597(3) 0.0279(9) Uani 1 1 d . . .
H7A H 0.3422 0.1709 0.6187 0.033 Uiso 1 1 calc R . .
H7B H 0.4166 0.1512 0.5552 0.033 Uiso 1 1 calc R . .
C8 C 0.2657(3) 0.0728(3) 0.4741(3) 0.0267(9) Uani 1 1 d . . .
H8A H 0.2878 0.0484 0.4162 0.032 Uiso 1 1 calc R . .
H8B H 0.2124 0.0960 0.4635 0.032 Uiso 1 1 calc R . .
C9 C 0.2212(3) -0.0190(3) 0.4888(3) 0.0389(11) Uani 1 1 d . . .
H9A H 0.2765 -0.0355 0.5086 0.047 Uiso 1 1 calc R . .
H9B H 0.1902 0.0022 0.5410 0.047 Uiso 1 1 calc R . .
C10 C 0.1420(3) -0.1167(4) 0.3990(3) 0.0490(13) Uani 1 1 d . . .
H10A H 0.1154 -0.1738 0.4112 0.073 Uiso 1 1 calc R . .
H10B H 0.1727 -0.1386 0.3475 0.073 Uiso 1 1 calc R . .
H10C H 0.0863 -0.1011 0.3800 0.073 Uiso 1 1 calc R . .
C11 C 0.1345(2) 0.4637(3) 0.5836(3) 0.0173(8) Uani 1 1 d . . .
C12 C 0.1054(3) 0.5546(3) 0.6324(3) 0.0264(9) Uani 1 1 d . . .
H12A H 0.0706 0.5628 0.5841 0.040 Uiso 1 1 calc R . .
H12B H 0.1668 0.6198 0.6766 0.040 Uiso 1 1 calc R . .
H12C H 0.0600 0.5403 0.6683 0.040 Uiso 1 1 calc R . .
C13 C -0.0216(3) 0.0849(3) 0.3659(3) 0.0202(8) Uani 1 1 d . . .
H13A H 0.0085 0.0401 0.3241 0.024 Uiso 1 1 calc R . .
H13B H -0.0901 0.0377 0.3586 0.024 Uiso 1 1 calc R . .
C14 C 0.0443(2) 0.1460(3) 0.4691(3) 0.0197(8) Uani 1 1 d . . .
H14A H 0.0110 0.1845 0.5123 0.024 Uiso 1 1 calc R . .
H14B H 0.0555 0.0970 0.4867 0.024 Uiso 1 1 calc R . .
C15 C -0.0634(3) 0.1051(3) 0.2308(2) 0.0191(8) Uani 1 1 d . . .
H15A H -0.1369 0.0574 0.2046 0.023 Uiso 1 1 calc R . .
H15B H -0.0259 0.0617 0.2033 0.023 Uiso 1 1 calc R . .
C16 C -0.0443(3) 0.1864(3) 0.2020(3) 0.0212(8) Uani 1 1 d . . .
H16A H -0.0526 0.1517 0.1325 0.025 Uiso 1 1 calc R . .
H16B H -0.0943 0.2173 0.2147 0.025 Uiso 1 1 calc R . .
C17 C -0.0930(3) 0.2115(3) 0.3816(3) 0.0202(8) Uani 1 1 d . . .
H17A H -0.0847 0.2681 0.3679 0.024 Uiso 1 1 calc R . .
H17B H -0.0645 0.2465 0.4518 0.024 Uiso 1 1 calc R . .
C18 C -0.2062(3) 0.1453(3) 0.3532(3) 0.0222(8) Uani 1 1 d . . .
H18A H -0.2395 0.1229 0.2868 0.027 Uiso 1 1 calc R . .
H18B H -0.2169 0.0809 0.3551 0.027 Uiso 1 1 calc R . .
C19 C -0.2541(3) 0.2083(3) 0.4207(3) 0.0345(10) Uani 1 1 d . . .
H19A H -0.2222 0.2279 0.4865 0.041 Uiso 1 1 calc R . .
H19B H -0.2395 0.2746 0.4212 0.041 Uiso 1 1 calc R . .
C20 C -0.3682(3) 0.1485(4) 0.3936(3) 0.0405(11) Uani 1 1 d . . .
H20A H -0.3946 0.1934 0.4391 0.061 Uiso 1 1 calc R . .
H20B H -0.3833 0.0841 0.3953 0.061 Uiso 1 1 calc R . .
H20C H -0.4005 0.1294 0.3288 0.061 Uiso 1 1 calc R . .
C21 C 0.2208(3) 0.1390(3) 0.2263(3) 0.0191(8) Uani 1 1 d . . .
C22 C 0.2758(3) 0.0679(3) 0.2028(3) 0.0255(9) Uani 1 1 d . . .
H22A H 0.2759 0.0432 0.2473 0.038 Uiso 1 1 calc R . .
H22B H 0.3460 0.1075 0.2087 0.038 Uiso 1 1 calc R . .
H22C H 0.2410 0.0069 0.1370 0.038 Uiso 1 1 calc R . .
C23 C 0.2032(3) 0.5270(3) 0.3575(3) 0.0251(9) Uani 1 1 d . . .
H23A H 0.1410 0.5067 0.3756 0.030 Uiso 1 1 calc R . .
H23B H 0.2347 0.6050 0.3889 0.030 Uiso 1 1 calc R . .
C24 C 0.2767(3) 0.4923(3) 0.3911(3) 0.0256(9) Uani 1 1 d . . .
H24A H 0.3427 0.5226 0.3823 0.031 Uiso 1 1 calc R . .
H24B H 0.2883 0.5199 0.4604 0.031 Uiso 1 1 calc R . .
C25 C 0.2623(3) 0.5198(3) 0.2216(3) 0.0205(8) Uani 1 1 d . . .
H25A H 0.3253 0.5660 0.2769 0.025 Uiso 1 1 calc R . .
H25B H 0.2480 0.5628 0.1975 0.025 Uiso 1 1 calc R . .
C26 C 0.2766(3) 0.4293(3) 0.1434(2) 0.0186(8) Uani 1 1 d . . .
H26A H 0.2190 0.3908 0.0839 0.022 Uiso 1 1 calc R . .
H26B H 0.3400 0.4571 0.1297 0.022 Uiso 1 1 calc R . .
C27 C 0.0831(3) 0.4787(3) 0.2101(3) 0.0265(9) Uani 1 1 d . . .
H27A H 0.0246 0.4314 0.2164 0.032 Uiso 1 1 calc R . .
H27B H 0.0734 0.4489 0.1407 0.032 Uiso 1 1 calc R . .
C28 C 0.0813(3) 0.5882(3) 0.2539(3) 0.0398(11) Uani 1 1 d . . .
H28A H 0.0538 0.6018 0.3085 0.048 Uiso 1 1 calc R . .
H28B H 0.1518 0.6432 0.2790 0.048 Uiso 1 1 calc R . .
C29 C 0.0170(4) 0.5970(4) 0.1814(5) 0.0703(19) Uani 1 1 d . . .
H29A H -0.0452 0.5300 0.1414 0.084 Uiso 1 1 calc R . .
H29B H -0.0042 0.6544 0.2162 0.084 Uiso 1 1 calc R . .
C30 C 0.0727(5) 0.6193(5) 0.1167(4) 0.082(2) Uani 1 1 d . . .
H30A H 0.0282 0.6246 0.0720 0.123 Uiso 1 1 calc R . .
H30B H 0.0922 0.5617 0.0805 0.123 Uiso 1 1 calc R . .
H30C H 0.1339 0.6862 0.1557 0.123 Uiso 1 1 calc R . .
C31 C 0.0895(3) 0.1803(3) -0.0015(3) 0.0208(8) Uani 1 1 d . . .
C32 C 0.0001(3) 0.1312(3) -0.0879(3) 0.0300(9) Uani 1 1 d . . .
H32A H 0.0170 0.0934 -0.1462 0.045 Uiso 1 1 calc R . .
H32B H -0.0162 0.1868 -0.0885 0.045 Uiso 1 1 calc R . .
H32C H -0.0587 0.0814 -0.0854 0.045 Uiso 1 1 calc R . .
C33 C 0.5343(3) 0.3144(3) 0.2382(3) 0.0174(7) Uani 1 1 d . . .
C34 C 0.5934(3) 0.3567(3) 0.3386(2) 0.0220(8) Uani 1 1 d . . .
H34A H 0.5463 0.3442 0.3738 0.033 Uiso 1 1 calc R . .
H34B H 0.6351 0.4329 0.3704 0.033 Uiso 1 1 calc R . .
H34C H 0.6376 0.3207 0.3374 0.033 Uiso 1 1 calc R . .
C35 C 0.3917(3) 0.2397(3) -0.1302(2) 0.0208(8) Uani 1 1 d . . .
H35A H 0.3494 0.1637 -0.1573 0.025 Uiso 1 1 calc R . .
H35B H 0.3700 0.2582 -0.1764 0.025 Uiso 1 1 calc R . .
C36 C 0.3758(3) 0.3051(3) -0.0364(3) 0.0226(8) Uani 1 1 d . . .
H36A H 0.4119 0.3812 -0.0129 0.027 Uiso 1 1 calc R . .
H36B H 0.3024 0.2876 -0.0463 0.027 Uiso 1 1 calc R . .
C37 C 0.5642(3) 0.3679(3) -0.0903(3) 0.0207(8) Uani 1 1 d . . .
H37A H 0.5223 0.4084 -0.0808 0.025 Uiso 1 1 calc R . .
H37B H 0.5914 0.3651 -0.1432 0.025 Uiso 1 1 calc R . .
C38 C 0.6514(3) 0.4235(3) 0.0008(2) 0.0219(8) Uani 1 1 d . . .
H38A H 0.7021 0.3936 -0.0126 0.026 Uiso 1 1 calc R . .
H38B H 0.6853 0.4999 0.0245 0.026 Uiso 1 1 calc R . .
C39 C 0.5100(3) 0.1770(3) -0.2026(3) 0.0222(8) Uani 1 1 d . . .
H39A H 0.4845 0.1815 -0.2578 0.027 Uiso 1 1 calc R . .
H39B H 0.4658 0.1065 -0.2157 0.027 Uiso 1 1 calc R . .
C40 C 0.6167(3) 0.1848(3) -0.1963(3) 0.0279(9) Uani 1 1 d . . .
H40A H 0.6432 0.1816 -0.1405 0.033 Uiso 1 1 calc R . .
H40B H 0.6609 0.2542 -0.1853 0.033 Uiso 1 1 calc R . .
C41 C 0.6226(3) 0.0978(3) -0.2855(3) 0.0322(10) Uani 1 1 d . . .
H41A H 0.6924 0.1020 -0.2734 0.039 Uiso 1 1 calc R . .
H41B H 0.5756 0.0284 -0.2983 0.039 Uiso 1 1 calc R . .
C42 C 0.5966(4) 0.1030(5) -0.3734(3) 0.0686(18) Uani 1 1 d . . .
H42A H 0.6014 0.0443 -0.4283 0.103 Uiso 1 1 calc R . .
H42B H 0.6444 0.1704 -0.3623 0.103 Uiso 1 1 calc R . .
H42C H 0.5272 0.0977 -0.3867 0.103 Uiso 1 1 calc R . .
C43 C 0.7497(3) 0.2878(3) 0.0665(3) 0.0185(8) Uani 1 1 d . . .
C44 C 0.8166(3) 0.2355(3) 0.0232(3) 0.0249(9) Uani 1 1 d . . .
H44A H 0.8874 0.2805 0.0643 0.037 Uiso 1 1 calc R . .
H44B H 0.8110 0.2252 -0.0405 0.037 Uiso 1 1 calc R . .
H44C H 0.7949 0.1667 0.0176 0.037 Uiso 1 1 calc R . .
C45 C 0.3801(3) 0.0496(3) -0.0333(2) 0.0172(7) Uani 1 1 d . . .
C46 C 0.3613(3) -0.0642(3) -0.0937(3) 0.0237(8) Uani 1 1 d . . .
H46A H 0.2956 -0.1093 -0.0958 0.036 Uiso 1 1 calc R . .
H46B H 0.4155 -0.0760 -0.0660 0.036 Uiso 1 1 calc R . .
H46C H 0.3607 -0.0817 -0.1589 0.036 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 170.15(9) . 2_666 ?
O3 Mn1 O1 88.10(9) . . ?
O20 Mn1 O1 99.26(9) 2_666 . ?
O3 Mn1 O18 98.61(9) . 2_666 ?
O20 Mn1 O18 88.51(9) 2_666 2_666 ?
O1 Mn1 O18 85.77(9) . 2_666 ?
O3 Mn1 O5 76.01(9) . . ?
O20 Mn1 O5 97.56(9) 2_666 . ?
O1 Mn1 O5 88.14(9) . . ?
O18 Mn1 O5 172.02(9) 2_666 . ?
O3 Mn1 O16 86.90(9) . 2_666 ?
O20 Mn1 O16 88.28(9) 2_666 2_666 ?
O1 Mn1 O16 159.93(10) . 2_666 ?
O18 Mn1 O16 75.80(8) 2_666 2_666 ?
O5 Mn1 O16 109.41(8) . 2_666 ?
O3 Mn1 Mn2 35.99(6) . . ?
O20 Mn1 Mn2 140.45(7) 2_666 . ?
O1 Mn1 Mn2 73.28(7) . . ?
O18 Mn1 Mn2 128.28(6) 2_666 . ?
O5 Mn1 Mn2 44.54(6) . . ?
O16 Mn1 Mn2 112.15(6) 2_666 . ?
O3 Mn1 Mn6 105.06(7) . 2_666 ?
O20 Mn1 Mn6 76.87(7) 2_666 2_666 ?
O1 Mn1 Mn6 120.67(7) . 2_666 ?
O18 Mn1 Mn6 35.65(6) 2_666 2_666 ?
O5 Mn1 Mn6 151.09(6) . 2_666 ?
O16 Mn1 Mn6 42.89(6) 2_666 2_666 ?
Mn2 Mn1 Mn6 140.86(2) . 2_666 ?
O7 Mn2 O4 83.40(10) . . ?
O7 Mn2 O3 176.62(10) . . ?
O4 Mn2 O3 95.68(10) . . ?
O7 Mn2 O2 89.41(10) . . ?
O4 Mn2 O2 170.27(10) . . ?
O3 Mn2 O2 91.86(10) . . ?
O7 Mn2 O5 97.19(9) . . ?
O4 Mn2 O5 90.42(9) . . ?
O3 Mn2 O5 79.55(9) . . ?
O2 Mn2 O5 97.00(9) . . ?
O7 Mn2 N1 104.31(10) . . ?
O4 Mn2 N1 80.77(10) . . ?
O3 Mn2 N1 78.71(10) . . ?
O2 Mn2 N1 94.74(10) . . ?
O5 Mn2 N1 155.56(10) . . ?
O7 Mn2 Mn3 42.42(7) . . ?
O4 Mn2 Mn3 44.68(7) . . ?
O3 Mn2 Mn3 135.50(7) . . ?
O2 Mn2 Mn3 130.24(7) . . ?
O5 Mn2 Mn3 81.34(6) . . ?
N1 Mn2 Mn3 106.92(7) . . ?
O7 Mn2 Mn1 137.26(7) . . ?
O4 Mn2 Mn1 109.57(7) . . ?
O3 Mn2 Mn1 40.10(7) . . ?
O2 Mn2 Mn1 80.16(7) . . ?
O5 Mn2 Mn1 44.34(6) . . ?
N1 Mn2 Mn1 117.71(8) . . ?
Mn3 Mn2 Mn1 123.35(2) . . ?
O11 Mn3 O7 146.66(9) . . ?
O11 Mn3 O9 87.44(8) . . ?
O7 Mn3 O9 84.36(9) . . ?
O11 Mn3 O6 95.79(9) . . ?
O7 Mn3 O6 89.04(9) . . ?
O9 Mn3 O6 172.11(9) . . ?
O11 Mn3 O8 68.07(8) . . ?
O7 Mn3 O8 143.93(8) . . ?
O9 Mn3 O8 90.02(8) . . ?
O6 Mn3 O8 97.87(8) . . ?
O11 Mn3 O4 79.58(8) . . ?
O7 Mn3 O4 68.43(8) . . ?
O9 Mn3 O4 91.50(9) . . ?
O6 Mn3 O4 82.04(8) . . ?
O8 Mn3 O4 147.51(8) . . ?
O11 Mn3 N2 139.62(9) . . ?
O7 Mn3 N2 72.86(9) . . ?
O9 Mn3 N2 90.66(9) . . ?
O6 Mn3 N2 91.52(9) . . ?
O8 Mn3 N2 71.60(9) . . ?
O4 Mn3 N2 140.80(9) . . ?
O11 Mn3 Mn4 36.07(6) . . ?
O7 Mn3 Mn4 159.17(6) . . ?
O9 Mn3 Mn4 74.91(6) . . ?
O6 Mn3 Mn4 111.79(6) . . ?
O8 Mn3 Mn4 36.59(5) . . ?
O4 Mn3 Mn4 113.36(6) . . ?
N2 Mn3 Mn4 104.97(7) . . ?
O11 Mn3 Mn2 115.21(6) . . ?
O7 Mn3 Mn2 35.19(6) . . ?
O9 Mn3 Mn2 97.96(6) . . ?
O6 Mn3 Mn2 74.15(6) . . ?
O8 Mn3 Mn2 171.43(6) . . ?
O4 Mn3 Mn2 36.05(6) . . ?
N2 Mn3 Mn2 105.00(7) . . ?
Mn4 Mn3 Mn2 149.24(2) . . ?
O11 Mn4 O8 82.15(10) . . ?
O11 Mn4 O12 94.08(10) . . ?
O8 Mn4 O12 175.36(10) . . ?
O11 Mn4 O13 173.69(9) . . ?
O8 Mn4 O13 91.91(9) . . ?
O12 Mn4 O13 91.75(10) . . ?
O11 Mn4 O10 91.74(9) . . ?
O8 Mn4 O10 101.14(9) . . ?
O12 Mn4 O10 81.61(9) . . ?
O13 Mn4 O10 91.50(9) . . ?
O11 Mn4 N3 81.99(10) . . ?
O8 Mn4 N3 97.98(10) . . ?
O12 Mn4 N3 78.75(10) . . ?
O13 Mn4 N3 96.81(10) . . ?
O10 Mn4 N3 158.87(9) . . ?
O11 Mn4 Mn3 42.98(7) . . ?
O8 Mn4 Mn3 45.16(7) . . ?
O12 Mn4 Mn3 132.46(7) . . ?
O13 Mn4 Mn3 132.48(7) . . ?
O10 Mn4 Mn3 80.92(6) . . ?
N3 Mn4 Mn3 106.91(7) . . ?
O11 Mn4 Mn5 104.72(7) . . ?
O8 Mn4 Mn5 142.72(7) . . ?
O12 Mn4 Mn5 40.92(7) . . ?
O13 Mn4 Mn5 81.30(7) . . ?
O10 Mn4 Mn5 43.04(6) . . ?
N3 Mn4 Mn5 119.17(7) . . ?
Mn3 Mn4 Mn5 118.53(2) . . ?
O17 Mn5 O15 90.72(9) . . ?
O17 Mn5 O12 96.75(9) . . ?
O15 Mn5 O12 96.11(9) . . ?
O17 Mn5 O21 87.18(9) . . ?
O15 Mn5 O21 92.15(10) . . ?
O12 Mn5 O21 170.79(9) . . ?
O17 Mn5 O10 173.33(9) . . ?
O15 Mn5 O10 87.35(9) . . ?
O12 Mn5 O10 77.12(8) . . ?
O21 Mn5 O10 99.27(9) . . ?
O17 Mn5 O14 96.14(9) . . ?
O15 Mn5 O14 173.10(9) . . ?
O12 Mn5 O14 82.43(9) . . ?
O21 Mn5 O14 88.89(9) . . ?
O10 Mn5 O14 85.75(9) . . ?
O17 Mn5 Mn4 130.99(6) . . ?
O15 Mn5 Mn4 102.53(7) . . ?
O12 Mn5 Mn4 35.64(6) . . ?
O21 Mn5 Mn4 137.99(6) . . ?
O10 Mn5 Mn4 43.62(6) . . ?
O14 Mn5 Mn4 72.37(6) . . ?
O17 Mn6 O18 93.05(10) . . ?
O17 Mn6 O22 92.73(10) . . ?
O18 Mn6 O22 170.76(10) . . ?
O17 Mn6 O19 174.87(10) . . ?
O18 Mn6 O19 90.52(10) . . ?
O22 Mn6 O19 83.28(9) . . ?
O17 Mn6 O16 95.83(9) . . ?
O18 Mn6 O16 83.54(9) . . ?
O22 Mn6 O16 103.03(9) . . ?
O19 Mn6 O16 88.23(9) . . ?
O17 Mn6 N4 81.79(9) . . ?
O18 Mn6 N4 79.08(10) . . ?
O22 Mn6 N4 94.62(10) . . ?
O19 Mn6 N4 95.27(9) . . ?
O16 Mn6 N4 162.29(9) . . ?
O17 Mn6 Mn1 108.81(8) . 2_666 ?
O18 Mn6 Mn1 42.33(7) . 2_666 ?
O22 Mn6 Mn1 141.07(7) . 2_666 ?
O19 Mn6 Mn1 76.29(7) . 2_666 ?
O16 Mn6 Mn1 44.41(6) . 2_666 ?
N4 Mn6 Mn1 119.72(7) . 2_666 ?
C1 O1 Mn1 130.4(2) . . ?
C1 O2 Mn2 129.7(2) . . ?
C4 O3 Mn2 114.1(2) . . ?
C4 O3 Mn1 122.9(2) . . ?
Mn2 O3 Mn1 103.91(10) . . ?
C6 O4 Mn2 118.1(2) . . ?
C6 O4 Mn3 123.8(2) . . ?
Mn2 O4 Mn3 99.26(9) . . ?
C11 O5 Mn1 139.3(2) . . ?
C11 O5 Mn2 124.0(2) . . ?
Mn1 O5 Mn2 91.12(9) . . ?
C11 O6 Mn3 135.6(2) . . ?
C14 O7 Mn2 128.9(2) . . ?
C14 O7 Mn3 120.4(2) . . ?
Mn2 O7 Mn3 102.39(10) . . ?
C16 O8 Mn4 129.3(2) . . ?
C16 O8 Mn3 120.0(2) . . ?
Mn4 O8 Mn3 98.25(9) . . ?
C21 O9 Mn3 133.1(2) . . ?
C21 O10 Mn5 132.9(2) . . ?
C21 O10 Mn4 124.6(2) . . ?
Mn5 O10 Mn4 93.34(9) . . ?
C24 O11 Mn4 116.3(2) . . ?
C24 O11 Mn3 122.6(2) . . ?
Mn4 O11 Mn3 100.95(10) . . ?
C26 O12 Mn4 113.32(19) . . ?
C26 O12 Mn5 126.12(19) . . ?
Mn4 O12 Mn5 103.44(10) . . ?
C31 O13 Mn4 130.3(2) . . ?
C31 O14 Mn5 130.0(2) . . ?
C33 O15 Mn5 139.7(2) . . ?
C33 O16 Mn6 128.7(2) . . ?
C33 O16 Mn1 128.9(2) . 2_666 ?
Mn6 O16 Mn1 92.70(8) . 2_666 ?
C36 O17 Mn6 116.08(19) . . ?
C36 O17 Mn5 120.6(2) . . ?
Mn6 O17 Mn5 119.68(11) . . ?
C38 O18 Mn6 114.6(2) . . ?
C38 O18 Mn1 121.8(2) . 2_666 ?
Mn6 O18 Mn1 102.02(10) . 2_666 ?
C43 O19 Mn6 134.2(2) . . ?
C43 O20 Mn1 126.3(2) . 2_666 ?
C45 O21 Mn5 132.0(2) . . ?
C45 O22 Mn6 137.5(2) . . ?
C7 N1 C5 113.5(3) . . ?
C7 N1 C3 110.6(3) . . ?
C5 N1 C3 112.3(3) . . ?
C7 N1 Mn2 115.2(2) . . ?
C5 N1 Mn2 100.8(2) . . ?
C3 N1 Mn2 103.9(2) . . ?
C13 N2 C15 111.9(3) . . ?
C13 N2 C17 112.7(3) . . ?
C15 N2 C17 112.9(3) . . ?
C13 N2 Mn3 104.13(19) . . ?
C15 N2 Mn3 104.11(19) . . ?
C17 N2 Mn3 110.4(2) . . ?
C23 N3 C27 113.5(3) . . ?
C23 N3 C25 112.5(3) . . ?
C27 N3 C25 111.6(3) . . ?
C23 N3 Mn4 99.2(2) . . ?
C27 N3 Mn4 115.3(2) . . ?
C25 N3 Mn4 103.94(19) . . ?
C39 N4 C35 109.6(3) . . ?
C39 N4 C37 112.6(3) . . ?
C35 N4 C37 111.1(3) . . ?
C39 N4 Mn6 120.9(2) . . ?
C35 N4 Mn6 98.27(19) . . ?
C37 N4 Mn6 103.4(2) . . ?
O1 C1 O2 125.5(3) . . ?
O1 C1 C2 118.8(3) . . ?
O2 C1 C2 115.7(3) . . ?
N1 C3 C4 110.2(3) . . ?
O3 C4 C3 108.8(3) . . ?
N1 C5 C6 109.5(3) . . ?
O4 C6 C5 110.2(3) . . ?
N1 C7 C8 115.3(3) . . ?
C7 C8 C9 111.8(3) . . ?
C10 C9 C8 111.9(4) . . ?
O6 C11 O5 124.7(3) . . ?
O6 C11 C12 118.9(3) . . ?
O5 C11 C12 116.4(3) . . ?
N2 C13 C14 110.8(3) . . ?
O7 C14 C13 107.2(3) . . ?
N2 C15 C16 110.8(3) . . ?
O8 C16 C15 109.8(3) . . ?
N2 C17 C18 118.0(3) . . ?
C19 C18 C17 110.6(3) . . ?
C20 C19 C18 113.4(3) . . ?
O9 C21 O10 124.2(3) . . ?
O9 C21 C22 118.6(3) . . ?
O10 C21 C22 117.2(3) . . ?
N3 C23 C24 110.1(3) . . ?
O11 C24 C23 111.6(3) . . ?
N3 C25 C26 109.5(3) . . ?
O12 C26 C25 109.3(3) . . ?
N3 C27 C28 115.7(3) . . ?
C29 C28 C27 112.3(4) . . ?
C30 C29 C28 113.0(4) . . ?
O14 C31 O13 126.0(3) . . ?
O14 C31 C32 119.6(3) . . ?
O13 C31 C32 114.4(3) . . ?
O15 C33 O16 123.6(3) . . ?
O15 C33 C34 120.3(3) . . ?
O16 C33 C34 116.1(3) . . ?
N4 C35 C36 110.7(3) . . ?
O17 C36 C35 110.3(3) . . ?
N4 C37 C38 110.5(3) . . ?
O18 C38 C37 109.5(3) . . ?
N4 C39 C40 115.1(3) . . ?
C39 C40 C41 113.1(3) . . ?
C42 C41 C40 113.9(4) . . ?
O20 C43 O19 126.2(3) . . ?
O20 C43 C44 118.7(3) . . ?
O19 C43 C44 115.1(3) . . ?
O21 C45 O22 126.1(3) . . ?
O21 C45 C46 119.5(3) . . ?
O22 C45 C46 114.3(3) . . ?
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 2.110(2) . ?
Mn1 O20 2.127(2) 2_666 ?
Mn1 O1 2.164(2) . ?
Mn1 O18 2.196(2) 2_666 ?
Mn1 O5 2.223(2) . ?
Mn1 O16 2.235(2) 2_666 ?
Mn1 Mn2 3.1796(8) . ?
Mn1 Mn6 3.1901(8) 2_666 ?
Mn2 O7 1.875(2) . ?
Mn2 O4 1.895(2) . ?
Mn2 O3 1.925(2) . ?
Mn2 O2 1.969(2) . ?
Mn2 O5 2.231(2) . ?
Mn2 N1 2.349(3) . ?
Mn2 Mn3 3.1779(8) . ?
Mn3 O11 2.187(2) . ?
Mn3 O7 2.195(2) . ?
Mn3 O9 2.219(2) . ?
Mn3 O6 2.230(2) . ?
Mn3 O8 2.257(2) . ?
Mn3 O4 2.264(2) . ?
Mn3 N2 2.424(3) . ?
Mn3 Mn4 3.1500(8) . ?
Mn4 O11 1.889(2) . ?
Mn4 O8 1.897(2) . ?
Mn4 O12 1.925(2) . ?
Mn4 O13 1.946(2) . ?
Mn4 O10 2.220(2) . ?
Mn4 N3 2.356(3) . ?
Mn4 Mn5 3.2131(7) . ?
Mn5 O17 2.146(2) . ?
Mn5 O15 2.162(2) . ?
Mn5 O12 2.164(2) . ?
Mn5 O21 2.165(2) . ?
Mn5 O10 2.197(2) . ?
Mn5 O14 2.227(2) . ?
Mn6 O17 1.899(2) . ?
Mn6 O18 1.901(2) . ?
Mn6 O22 1.933(2) . ?
Mn6 O19 1.969(2) . ?
Mn6 O16 2.174(2) . ?
Mn6 N4 2.374(3) . ?
Mn6 Mn1 3.1901(8) 2_666 ?
O1 C1 1.236(4) . ?
O2 C1 1.276(4) . ?
O3 C4 1.401(4) . ?
O4 C6 1.406(4) . ?
O5 C11 1.287(4) . ?
O6 C11 1.235(4) . ?
O7 C14 1.408(4) . ?
O8 C16 1.408(4) . ?
O9 C21 1.243(4) . ?
O10 C21 1.279(4) . ?
O11 C24 1.412(4) . ?
O12 C26 1.408(4) . ?
O13 C31 1.283(4) . ?
O14 C31 1.246(4) . ?
O15 C33 1.233(4) . ?
O16 C33 1.295(4) . ?
O16 Mn1 2.235(2) 2_666 ?
O17 C36 1.414(4) . ?
O18 C38 1.420(4) . ?
O18 Mn1 2.196(2) 2_666 ?
O19 C43 1.275(4) . ?
O20 C43 1.244(4) . ?
O20 Mn1 2.127(2) 2_666 ?
O21 C45 1.232(4) . ?
O22 C45 1.287(4) . ?
N1 C7 1.467(5) . ?
N1 C5 1.472(4) . ?
N1 C3 1.476(5) . ?
N2 C13 1.471(4) . ?
N2 C15 1.473(4) . ?
N2 C17 1.478(4) . ?
N3 C23 1.479(4) . ?
N3 C27 1.470(5) . ?
N3 C25 1.489(4) . ?
N4 C39 1.477(4) . ?
N4 C35 1.481(4) . ?
N4 C37 1.486(4) . ?
C1 C2 1.501(5) . ?
C3 C4 1.513(5) . ?
C5 C6 1.530(5) . ?
C7 C8 1.519(5) . ?
C8 C9 1.525(5) . ?
C9 C10 1.506(6) . ?
C11 C12 1.507(5) . ?
C13 C14 1.513(5) . ?
C15 C16 1.518(5) . ?
C17 C18 1.520(5) . ?
C18 C19 1.520(5) . ?
C19 C20 1.516(5) . ?
C21 C22 1.510(5) . ?
C23 C24 1.510(5) . ?
C25 C26 1.512(5) . ?
C27 C28 1.538(5) . ?
C28 C29 1.525(7) . ?
C29 C30 1.514(8) . ?
C31 C32 1.504(5) . ?
C33 C34 1.497(5) . ?
C35 C36 1.509(5) . ?
C37 C38 1.515(5) . ?
C39 C40 1.511(5) . ?
C40 C41 1.514(5) . ?
C41 C42 1.507(6) . ?
C43 C44 1.506(5) . ?
C45 C46 1.498(5) . ?
