#------------------------------------------------------------------------------
#$Date: 2018-08-23 01:18:29 +0300 (Thu, 23 Aug 2018) $
#$Revision: 210065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/86/4338647.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_4338647
loop_
_publ_author_name
'Moushi, Eleni E.'
'Stamatatos, Theocharis C.'
'Wernsdorfer, Wolfgang'
'Nastopoulos, Vassilios'
'Christou, George'
'Tasiopoulos, Anastasios J.'
_publ_section_title
;
 A Mn17 Octahedron with a Giant Ground-State Spin: Occurrence in Discrete
 Form and as Multidimensional Coordination Polymers
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5049
_journal_page_last               5051
_journal_paper_doi               10.1021/ic801795x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C61 H86 Mn17 N11 O39, H2 O'
_chemical_formula_sum            'C61 H88 Mn17 N11 O40'
_chemical_formula_weight         2549.38
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 104.911(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.8542(16)
_cell_length_b                   12.0156(6)
_cell_length_c                   31.9920(13)
_cell_measurement_reflns_used    5472
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4905
_cell_measurement_theta_min      3.0591
_cell_volume                     9603.8(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
' PLATON (Spek, 1990); MERCURY (Bruno et al. 2002)'
_computing_publication_material  'WINGX (Farrugia, 1999'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-3 with Sapphire CCD'
_diffrn_measurement_method       'ω/φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.1482
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            30944
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    2.233
_exptl_absorpt_correction_T_max  0.8701
_exptl_absorpt_correction_T_min  0.6150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5104
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         8414
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0859P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                3525
_reflns_number_total             8414
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic801795x_si_002.cif
_cod_data_source_block           em474-ms
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4338647
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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 0.2500 0.2500 0.2500 0.0242(4) Uani 1 2 d S . .
Mn2 Mn 0.37268(4) 0.24587(11) 0.30778(4) 0.0318(3) Uani 1 1 d . . .
Mn3 Mn 0.33897(5) 0.42805(10) 0.23000(4) 0.0317(3) Uani 1 1 d . A .
Mn4 Mn 0.22311(5) 0.18097(11) 0.14540(4) 0.0323(3) Uani 1 1 d . . .
Mn5 Mn 0.30501(5) 0.36462(11) 0.12855(4) 0.0343(4) Uani 1 1 d . A .
Mn6 Mn 0.34838(5) 0.18185(10) 0.20330(4) 0.0299(3) Uani 1 1 d . A .
Mn7 Mn 0.31851(5) 0.11049(11) 0.09924(4) 0.0342(4) Uani 1 1 d . . .
Mn8 Mn 0.21148(5) 0.43335(11) 0.17135(4) 0.0338(4) Uani 1 1 d . . .
Mn9 Mn 0.29591(5) 0.61078(11) 0.15820(5) 0.0421(4) Uani 1 1 d . A .
C1 C 0.4990(3) 0.2463(7) 0.3340(3) 0.044(2) Uani 1 1 d . . .
H1 H 0.4936 0.2525 0.3042 0.052 Uiso 1 1 calc R . .
C2 C 0.5503(4) 0.2426(8) 0.3592(4) 0.063(3) Uani 1 1 d . . .
H2 H 0.5792 0.2469 0.3469 0.075 Uiso 1 1 calc R . .
C3 C 0.5583(5) 0.2325(10) 0.4027(5) 0.083(4) Uani 1 1 d U . .
H3 H 0.5930 0.2298 0.4204 0.099 Uiso 1 1 calc R . .
C4 C 0.5147(4) 0.2261(10) 0.4208(4) 0.083(4) Uani 1 1 d . . .
H4 H 0.5187 0.2198 0.4505 0.100 Uiso 1 1 calc R . .
C5 C 0.4654(4) 0.2298(9) 0.3917(4) 0.061(3) Uani 1 1 d . . .
H5 H 0.4357 0.2233 0.4029 0.073 Uiso 1 1 calc R . .
C6 C 0.4381(4) 0.1691(9) 0.0993(3) 0.055(3) Uani 1 1 d . . .
H6 H 0.4307 0.2199 0.1189 0.066 Uiso 1 1 calc R C .
C7 C 0.4868(4) 0.1758(11) 0.0905(4) 0.077(4) Uani 1 1 d . C .
H7 H 0.5122 0.2283 0.1037 0.093 Uiso 1 1 calc R . .
C8 C 0.4958(5) 0.1007(14) 0.0613(5) 0.102(5) Uani 1 1 d . . .
H8 H 0.5281 0.1021 0.0536 0.123 Uiso 1 1 calc R C .
C9 C 0.4577(5) 0.0230(12) 0.0430(4) 0.097(4) Uani 1 1 d . C .
H9 H 0.4640 -0.0298 0.0236 0.116 Uiso 1 1 calc R . .
C10 C 0.4110(4) 0.0262(9) 0.0543(3) 0.058(3) Uani 1 1 d . . .
H10 H 0.3845 -0.0246 0.0414 0.069 Uiso 1 1 calc R C .
C11 C 0.4319(3) 0.4931(7) 0.2974(3) 0.039(2) Uani 1 1 d . . .
H11A H 0.4593 0.4764 0.2826 0.047 Uiso 1 1 calc R . .
H11B H 0.4474 0.4830 0.3282 0.047 Uiso 1 1 calc R . .
C12 C 0.4150(4) 0.6141(7) 0.2890(3) 0.050(3) Uani 1 1 d . . .
H12A H 0.3870 0.6298 0.3033 0.060 Uiso 1 1 calc R . .
H12B H 0.4454 0.6611 0.3022 0.060 Uiso 1 1 calc R . .
C13 C 0.3952(4) 0.6455(7) 0.2424(3) 0.051(3) Uani 1 1 d . C .
H13A H 0.3853 0.7236 0.2404 0.062 Uiso 1 1 calc R . .
H13B H 0.4240 0.6359 0.2283 0.062 Uiso 1 1 calc R . .
C14 C 0.4379(4) 0.0614(8) 0.2580(3) 0.053(3) Uani 1 1 d . . .
H14A H 0.4457 0.0289 0.2867 0.064 Uiso 1 1 calc R . .
H14B H 0.4704 0.0965 0.2547 0.064 Uiso 1 1 calc R . .
C15 C 0.4233(4) -0.0279(8) 0.2261(3) 0.056(3) Uani 1 1 d . C .
H15A H 0.3903 -0.0621 0.2288 0.067 Uiso 1 1 calc R . .
H15B H 0.4510 -0.0844 0.2325 0.067 Uiso 1 1 calc R . .
C16 C 0.4158(4) 0.0111(8) 0.1801(3) 0.063(3) Uani 1 1 d . . .
H16A H 0.4484 0.0474 0.1775 0.076 Uiso 1 1 calc R C .
H16B H 0.4099 -0.0531 0.1610 0.076 Uiso 1 1 calc R . .
O5 O 0.3263(2) 0.2888(4) 0.08491(18) 0.0403(15) Uani 1 1 d D A .
C17 C 0.3332(4) 0.3360(8) 0.0461(3) 0.055(3) Uani 1 1 d D . .
H17A H 0.2993 0.3339 0.0242 0.065 Uiso 0.62(2) 1 calc PR A 1
H17B H 0.3587 0.2915 0.0357 0.065 Uiso 0.62(2) 1 calc PR A 1
H17C H 0.3167 0.2870 0.0222 0.065 Uiso 0.38(2) 1 calc PR A 2
H17D H 0.3711 0.3390 0.0478 0.065 Uiso 0.38(2) 1 calc PR A 2
C18A C 0.3529(8) 0.4549(11) 0.0522(6) 0.057(6) Uani 0.62(2) 1 d PDU A 1
H18A H 0.3885 0.4539 0.0717 0.069 Uiso 0.62(2) 1 calc PR A 1
H18B H 0.3564 0.4817 0.0245 0.069 Uiso 0.62(2) 1 calc PR A 1
C19 C 0.3214(5) 0.5353(9) 0.0686(4) 0.069(3) Uani 1 1 d D . .
H19A H 0.3384 0.6075 0.0697 0.083 Uiso 0.62(2) 1 calc PR A 1
H19B H 0.2864 0.5406 0.0484 0.083 Uiso 0.62(2) 1 calc PR A 1
H19C H 0.3582 0.5584 0.0722 0.083 Uiso 0.38(2) 1 calc PR A 2
H19D H 0.2990 0.5989 0.0575 0.083 Uiso 0.38(2) 1 calc PR A 2
O6 O 0.3147(2) 0.5107(5) 0.1099(2) 0.0445(16) Uani 1 1 d D A .
C18B C 0.3101(12) 0.4507(15) 0.0360(6) 0.067(10) Uani 0.38(2) 1 d PDU A 2
H18C H 0.3218 0.4784 0.0115 0.080 Uiso 0.38(2) 1 calc PR A 2
H18D H 0.2715 0.4429 0.0265 0.080 Uiso 0.38(2) 1 calc PR A 2
C20 C 0.3757(4) 0.4418(9) 0.3851(3) 0.063(3) Uani 1 1 d . . .
H20A H 0.3691 0.5079 0.3671 0.076 Uiso 1 1 calc R . .
H20B H 0.4139 0.4277 0.3926 0.076 Uiso 1 1 calc R . .
C21 C 0.3593(4) 0.4641(9) 0.4247(3) 0.065(3) Uani 1 1 d . . .
H21A H 0.3817 0.5232 0.4404 0.078 Uiso 1 1 calc R . .
H21B H 0.3663 0.3980 0.4427 0.078 Uiso 1 1 calc R . .
C22 C 0.3021(3) 0.4964(7) 0.4190(3) 0.046(2) Uani 1 1 d . . .
H22A H 0.2959 0.5112 0.4471 0.055 Uiso 1 1 calc R . .
H22B H 0.2950 0.5646 0.4022 0.055 Uiso 1 1 calc R . .
O9 O 0.3615(2) 0.0752(4) 0.33492(18) 0.0373(15) Uani 1 1 d D . .
C23 C 0.3972(4) -0.0094(10) 0.3556(4) 0.083(4) Uani 1 1 d DU . .
H23A H 0.4232 0.0264 0.3791 0.100 Uiso 0.43(4) 1 calc PR B 1
H23B H 0.4167 -0.0330 0.3349 0.100 Uiso 0.43(4) 1 calc PR B 1
H23C H 0.4044 0.0016 0.3866 0.100 Uiso 0.57(4) 1 calc PR B 2
H23D H 0.4308 0.0006 0.3478 0.100 Uiso 0.57(4) 1 calc PR B 2
C24A C 0.3809(10) -0.108(3) 0.3730(18) 0.057(11) Uani 0.43(4) 1 d PDU . 1
H24A H 0.4064 -0.1649 0.3702 0.069 Uiso 0.43(4) 1 calc PR B 1
H24B H 0.3867 -0.0945 0.4038 0.069 Uiso 0.43(4) 1 calc PR B 1
C25 C 0.1698(4) 0.6577(8) 0.1405(4) 0.073(4) Uani 1 1 d . . .
H25A H 0.1688 0.7108 0.1632 0.087 Uiso 0.43(4) 1 calc PR B 1
H25B H 0.1761 0.6994 0.1164 0.087 Uiso 0.43(4) 1 calc PR B 1
H25C H 0.1618 0.6604 0.1092 0.087 Uiso 0.57(4) 1 calc PR B 2
H25D H 0.1795 0.7323 0.1514 0.087 Uiso 0.57(4) 1 calc PR B 2
O10 O 0.2141(2) 0.5859(4) 0.1562(2) 0.0429(16) Uani 1 1 d . A .
C24B C 0.3802(7) -0.1213(12) 0.3462(12) 0.045(6) Uani 0.57(4) 1 d PDU . 2
H24C H 0.4094 -0.1700 0.3604 0.054 Uiso 0.57(4) 1 calc PR B 2
H24D H 0.3740 -0.1328 0.3153 0.054 Uiso 0.57(4) 1 calc PR B 2
C26 C 0.2382(5) 0.6224(10) 0.2756(5) 0.118(5) Uani 1 1 d DU C .
H26A H 0.2338 0.6504 0.3026 0.176 Uiso 1 1 calc R . .
H26B H 0.2087 0.6464 0.2525 0.176 Uiso 1 1 calc R . .
H26C H 0.2710 0.6504 0.2709 0.176 Uiso 1 1 calc R . .
C27 C 0.2399(3) 0.5040(7) 0.2769(3) 0.029(2) Uani 1 1 d D . .
N1 N 0.4562(2) 0.2415(6) 0.3501(2) 0.0377(18) Uani 1 1 d . . .
N2 N 0.4009(3) 0.0967(6) 0.0822(2) 0.0404(19) Uani 1 1 d . C .
O1 O 0.3885(2) 0.4162(4) 0.28335(17) 0.0344(14) Uani 1 1 d . . .
O2 O 0.3501(2) 0.5806(4) 0.22005(19) 0.0435(16) Uani 1 1 d . . .
O3 O 0.3982(2) 0.1447(4) 0.25516(17) 0.0368(15) Uani 1 1 d . . .
O4 O 0.3722(2) 0.0862(5) 0.16650(19) 0.0447(16) Uani 1 1 d . A .
O7 O 0.3490(2) 0.3499(5) 0.36049(19) 0.0415(16) Uani 1 1 d . . .
O8 O 0.2656(2) 0.4116(5) 0.39757(19) 0.0442(16) Uani 1 1 d . . .
O11 O 0.2499(3) 0.4443(8) 0.2489(3) 0.103(3) Uani 1 1 d . C .
O12 O 0.2681(4) 0.0475(9) 0.1943(4) 0.138(4) Uani 1 1 d U . .
O13 O 0.31942(19) 0.2786(4) 0.24054(17) 0.0312(14) Uani 1 1 d . . .
O14 O 0.29637(19) 0.2226(4) 0.15133(17) 0.0321(14) Uani 1 1 d . A .
O15 O 0.28642(19) 0.4377(4) 0.17554(17) 0.0342(14) Uani 1 1 d . A .
O16 O 0.21391(19) 0.2804(4) 0.19132(17) 0.0342(14) Uani 1 1 d . . .
N3 N 0.2110(3) 0.3532(6) 0.1049(2) 0.0357(18) Uani 1 1 d . A .
C28 C 0.1743(4) 0.3532(8) 0.0761(3) 0.046(3) Uani 1 1 d . . .
O17 O 0.1345(3) 0.3520(8) 0.0463(2) 0.099(3) Uani 1 1 d . C .
N4 N 0.3889(2) 0.3494(5) 0.1889(2) 0.0327(18) Uani 1 1 d . . .
C29 C 0.4343(3) 0.3545(7) 0.1891(3) 0.036(2) Uani 1 1 d . C .
O18 O 0.4803(3) 0.3550(7) 0.1895(3) 0.107(3) Uani 1 1 d U . .
N5 N 0.3084(3) 0.7669(6) 0.1382(3) 0.056(2) Uani 1 1 d . . .
C30 C 0.3137(3) 0.8417(8) 0.1174(4) 0.044(3) Uani 1 1 d . . .
O19 O 0.3208(2) -0.0836(5) 0.0949(2) 0.0480(17) Uani 1 1 d . . .
N6 N 0.2879(3) 0.0881(6) 0.0285(2) 0.062(2) Uani 0.50 1 d P C 1
O20 O 0.2879(3) 0.0881(6) 0.0285(2) 0.062(2) Uani 0.50 1 d P C 2
C31 C 0.2500 0.0920(10) 0.0000 0.041(3) Uani 1 2 d S . .
O21 O 0.3709(8) 0.7435(13) 0.4814(5) 0.119(6) Uani 0.50 1 d PU . .
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
O16 Mn1 O16 179.997(1) . 7
O16 Mn1 O13 87.1(2) . 7
O16 Mn1 O13 92.9(2) 7 7
O16 Mn1 O13 92.9(2) . .
O16 Mn1 O13 87.1(2) 7 .
O13 Mn1 O13 179.997(1) 7 .
O16 Mn1 O11 101.8(3) . 7
O16 Mn1 O11 78.2(3) 7 7
O13 Mn1 O11 79.5(3) 7 7
O13 Mn1 O11 100.5(2) . 7
O16 Mn1 O11 78.2(3) . .
O16 Mn1 O11 101.8(3) 7 .
O13 Mn1 O11 100.5(3) 7 .
O13 Mn1 O11 79.5(3) . .
O11 Mn1 O11 179.999(1) 7 .
O16 Mn1 Mn2 136.55(15) . .
O13 Mn1 Mn2 136.37(15) 7 .
O11 Mn1 Mn2 88.80(18) 7 .
O11 Mn1 Mn2 91.20(18) . .
O16 Mn1 Mn2 136.54(15) 7 7
O13 Mn1 Mn2 136.37(15) . 7
O11 Mn1 Mn2 91.20(18) 7 7
O11 Mn1 Mn2 88.80(18) . 7
Mn2 Mn1 Mn2 180.0 . 7
N1 Mn2 O1 89.9(2) . .
N1 Mn2 O16 142.4(2) . 7
O1 Mn2 O16 113.36(18) . 7
N1 Mn2 O13 146.5(2) . .
O1 Mn2 O13 68.64(19) . .
O16 Mn2 O13 71.11(18) 7 .
N1 Mn2 O9 86.9(2) . .
O1 Mn2 O9 176.76(19) . .
O16 Mn2 O9 69.31(19) 7 .
O13 Mn2 O9 114.35(19) . .
N1 Mn2 O7 88.1(2) . .
O1 Mn2 O7 82.4(2) . .
O16 Mn2 O7 67.48(19) 7 .
O13 Mn2 O7 112.86(19) . .
O9 Mn2 O7 97.2(2) . .
N1 Mn2 O3 90.9(2) . .
O1 Mn2 O3 96.5(2) . .
O16 Mn2 O3 113.89(19) 7 .
O13 Mn2 O3 67.52(18) . .
O9 Mn2 O3 83.79(19) . .
O7 Mn2 O3 178.55(19) . .
N1 Mn2 Mn1 177.65(19) . .
O1 Mn2 Mn1 91.51(13) . .
O9 Mn2 Mn1 91.71(13) . .
O7 Mn2 Mn1 90.20(13) . .
O3 Mn2 Mn1 90.80(13) . .
O1 Mn3 O2 97.5(2) . .
O1 Mn3 O15 178.4(2) . .
O2 Mn3 O15 83.8(2) . .
O1 Mn3 O13 85.3(2) . .
O2 Mn3 O13 173.2(2) . .
O15 Mn3 O13 93.4(2) . .
O1 Mn3 N4 98.1(2) . .
O2 Mn3 N4 99.9(2) . .
O15 Mn3 N4 82.8(2) . .
O13 Mn3 N4 85.8(2) . .
O1 Mn3 Mn6 95.49(17) . .
O2 Mn3 Mn6 148.10(19) . .
O15 Mn3 Mn6 83.98(16) . .
O1 Mn3 Mn9 138.64(17) . .
O13 Mn3 Mn9 135.83(16) . .
N4 Mn3 Mn9 90.83(17) . .
Mn6 Mn3 Mn9 119.92(5) . .
O1 Mn3 Mn5 148.33(17) . .
O2 Mn3 Mn5 94.20(19) . .
O13 Mn3 Mn5 86.56(16) . .
Mn6 Mn3 Mn5 61.24(4) . .
Mn9 Mn3 Mn5 58.68(4) . .
O8 Mn4 O7 98.7(2) 7 7
O8 Mn4 O14 83.6(2) 7 .
O7 Mn4 O14 176.4(2) 7 .
O8 Mn4 O16 177.9(2) 7 .
O7 Mn4 O16 83.4(2) 7 .
O14 Mn4 O16 94.3(2) . .
O8 Mn4 O12 86.4(4) 7 .
O7 Mn4 O12 104.2(3) 7 .
O14 Mn4 O12 78.6(3) . .
O16 Mn4 O12 93.0(3) . .
O8 Mn4 N3 98.0(3) 7 .
O7 Mn4 N3 97.4(2) 7 .
O14 Mn4 N3 79.5(2) . .
O16 Mn4 N3 81.7(2) . .
O12 Mn4 N3 157.1(3) . .
O8 Mn4 Mn8 144.26(19) 7 .
O7 Mn4 Mn8 93.27(18) 7 .
O14 Mn4 Mn8 83.28(16) . .
O12 Mn4 Mn8 123.1(3) . .
O8 Mn4 Mn5 92.95(18) 7 .
O7 Mn4 Mn5 144.02(19) 7 .
O16 Mn4 Mn5 85.33(15) . .
O12 Mn4 Mn5 110.5(3) . .
Mn8 Mn4 Mn5 59.80(4) . .
O5 Mn5 O14 86.3(2) . .
O5 Mn5 O6 97.4(3) . .
O14 Mn5 O6 175.8(3) . .
O5 Mn5 O15 176.7(2) . .
O14 Mn5 O15 91.9(2) . .
O6 Mn5 O15 84.3(2) . .
O5 Mn5 N3 102.1(2) . .
O14 Mn5 N3 81.8(2) . .
O6 Mn5 N3 99.3(2) . .
O15 Mn5 N3 80.3(2) . .
O5 Mn5 N4 100.1(2) . .
O14 Mn5 N4 78.6(2) . .
O6 Mn5 N4 98.7(2) . .
O15 Mn5 N4 76.8(2) . .
N3 Mn5 N4 149.1(2) . .
O5 Mn5 Mn9 138.34(18) . .
O14 Mn5 Mn9 135.21(17) . .
N3 Mn5 Mn9 90.05(17) . .
N4 Mn5 Mn9 87.35(16) . .
O5 Mn5 Mn8 148.57(18) . .
O14 Mn5 Mn8 83.70(16) . .
O6 Mn5 Mn8 94.07(18) . .
N4 Mn5 Mn8 106.89(16) . .
Mn9 Mn5 Mn8 59.99(4) . .
O5 Mn5 Mn4 97.19(18) . .
O6 Mn5 Mn4 147.17(17) . .
O15 Mn5 Mn4 82.70(16) . .
N4 Mn5 Mn4 107.38(15) . .
Mn9 Mn5 Mn4 119.72(5) . .
Mn8 Mn5 Mn4 59.79(4) . .
O5 Mn5 Mn3 144.26(18) . .
O14 Mn5 Mn3 81.62(17) . .
O6 Mn5 Mn3 94.21(19) . .
N3 Mn5 Mn3 109.14(18) . .
Mn9 Mn5 Mn3 59.67(4) . .
Mn8 Mn5 Mn3 62.99(4) . .
Mn4 Mn5 Mn3 90.81(5) . .
O5 Mn5 Mn6 96.27(17) . .
O6 Mn5 Mn6 144.69(18) . .
O15 Mn5 Mn6 80.75(16) . .
N3 Mn5 Mn6 109.34(17) . .
Mn9 Mn5 Mn6 117.18(5) . .
Mn8 Mn5 Mn6 90.88(5) . .
Mn4 Mn5 Mn6 61.62(4) . .
Mn3 Mn5 Mn6 57.52(4) . .
O6 Mn5 Mn7 138.7(2) . .
O15 Mn5 Mn7 136.92(17) . .
N3 Mn5 Mn7 91.78(17) . .
N4 Mn5 Mn7 91.00(15) . .
Mn9 Mn5 Mn7 178.17(6) . .
Mn8 Mn5 Mn7 121.34(5) . .
Mn4 Mn5 Mn7 61.56(4) . .
Mn3 Mn5 Mn7 119.47(5) . .
Mn6 Mn5 Mn7 61.99(4) . .
O4 Mn6 O3 98.6(2) . .
O4 Mn6 O14 83.2(2) . .
O3 Mn6 O14 178.3(2) . .
O4 Mn6 O13 176.8(2) . .
O3 Mn6 O13 83.4(2) . .
O14 Mn6 O13 94.8(2) . .
O4 Mn6 N4 99.6(2) . .
O3 Mn6 N4 97.9(2) . .
O14 Mn6 N4 82.0(2) . .
O13 Mn6 N4 82.6(2) . .
O4 Mn6 Mn3 145.57(19) . .
O3 Mn6 Mn3 93.90(17) . .
O14 Mn6 Mn3 84.73(16) . .
O4 Mn6 Mn5 93.44(18) . .
O3 Mn6 Mn5 147.83(18) . .
O13 Mn6 Mn5 86.10(15) . .
N4 Mn6 Mn5 50.53(16) . .
Mn3 Mn6 Mn5 61.24(4) . .
N6 Mn7 O5 86.2(3) . .
N6 Mn7 O8 86.3(2) . 7
O5 Mn7 O8 105.6(2) . 7
N6 Mn7 O4 158.2(3) . .
O5 Mn7 O4 104.8(2) . .
O8 Mn7 O4 108.0(2) 7 .
N6 Mn7 O14 135.6(2) . .
O5 Mn7 O14 68.89(19) . .
O8 Mn7 O14 67.14(19) 7 .
O4 Mn7 O14 66.20(19) . .
N6 Mn7 N2 82.0(3) . .
O5 Mn7 N2 83.3(2) . .
O8 Mn7 N2 164.9(2) 7 .
O4 Mn7 N2 80.7(2) . .
O14 Mn7 N2 128.0(2) . .
N6 Mn7 O19 80.0(3) . .
O5 Mn7 O19 161.7(2) . .
O8 Mn7 O19 85.6(2) 7 .
O4 Mn7 O19 84.8(2) . .
O14 Mn7 O19 129.4(2) . .
N2 Mn7 O19 82.9(2) . .
N6 Mn7 Mn5 111.9(2) . .
O8 Mn7 Mn5 85.38(15) 7 .
O4 Mn7 Mn5 86.08(15) . .
N2 Mn7 Mn5 107.9(2) . .
O19 Mn7 Mn5 164.52(16) . .
O9 Mn8 O10 97.3(2) 7 .
O9 Mn8 O15 177.3(3) 7 .
O10 Mn8 O15 83.7(2) . .
O9 Mn8 O16 85.9(2) 7 .
O10 Mn8 O16 174.9(2) . .
O15 Mn8 O16 93.3(2) . .
O9 Mn8 N3 96.5(2) 7 .
O10 Mn8 N3 99.1(3) . .
O15 Mn8 N3 80.9(2) . .
O16 Mn8 N3 84.3(2) . .
O9 Mn8 O11 104.6(3) 7 .
O10 Mn8 O11 100.2(3) . .
O15 Mn8 O11 77.6(3) . .
O16 Mn8 O11 75.2(3) . .
N3 Mn8 O11 149.2(3) . .
O9 Mn8 Mn9 138.13(18) 7 .
O16 Mn8 Mn9 135.93(15) . .
N3 Mn8 Mn9 89.93(17) . .
O11 Mn8 Mn9 89.1(2) . .
O9 Mn8 Mn4 94.67(18) 7 .
O10 Mn8 Mn4 147.27(19) . .
O15 Mn8 Mn4 83.22(16) . .
O11 Mn8 Mn4 106.1(2) . .
Mn9 Mn8 Mn4 119.64(5) . .
O9 Mn8 Mn5 143.82(18) 7 .
O10 Mn8 Mn5 93.45(18) . .
O16 Mn8 Mn5 86.11(15) . .
O11 Mn8 Mn5 107.3(2) . .
Mn9 Mn8 Mn5 59.28(4) . .
Mn4 Mn8 Mn5 60.41(4) . .
N5 Mn9 O6 102.2(3) . .
N5 Mn9 O10 111.0(3) . .
O6 Mn9 O10 108.3(2) . .
N5 Mn9 O2 109.1(3) . .
O6 Mn9 O2 111.2(2) . .
O10 Mn9 O2 114.5(2) . .
N5 Mn9 O15 174.9(3) . .
O6 Mn9 O15 72.8(2) . .
O10 Mn9 O15 72.36(19) . .
O2 Mn9 O15 72.1(2) . .
N5 Mn9 Mn5 138.2(3) . .
O10 Mn9 Mn5 90.58(15) . .
O2 Mn9 Mn5 92.15(15) . .
N5 Mn9 Mn8 146.7(2) . .
O6 Mn9 Mn8 90.55(16) . .
O2 Mn9 Mn8 94.18(16) . .
Mn5 Mn9 Mn8 60.73(4) . .
N5 Mn9 Mn3 144.4(2) . .
O6 Mn9 Mn3 91.81(16) . .
O10 Mn9 Mn3 94.92(16) . .
Mn5 Mn9 Mn3 61.65(4) . .
Mn8 Mn9 Mn3 63.95(4) . .
N1 C1 C2 123.0(9) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C3 C2 C1 118.6(10) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 120.2(10) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 115.0(11) . .
C5 C4 H4 122.5 . .
C3 C4 H4 122.5 . .
N1 C5 C4 126.4(10) . .
N1 C5 H5 116.8 . .
C4 C5 H5 116.8 . .
N2 C6 C7 125.1(10) . .
N2 C6 H6 117.4 . .
C7 C6 H6 117.4 . .
C6 C7 C8 115.6(11) . .
C6 C7 H7 122.2 . .
C8 C7 H7 122.2 . .
C7 C8 C9 120.8(11) . .
C7 C8 H8 119.6 . .
C9 C8 H8 119.6 . .
C10 C9 C8 117.5(12) . .
C10 C9 H9 121.3 . .
C8 C9 H9 121.3 . .
N2 C10 C9 123.5(11) . .
N2 C10 H10 118.2 . .
C9 C10 H10 118.2 . .
O1 C11 C12 113.3(6) . .
O1 C11 H11A 108.9 . .
C12 C11 H11A 108.9 . .
O1 C11 H11B 108.9 . .
C12 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
C13 C12 C11 115.2(8) . .
C13 C12 H12A 108.5 . .
C11 C12 H12A 108.5 . .
C13 C12 H12B 108.5 . .
C11 C12 H12B 108.5 . .
H12A C12 H12B 107.5 . .
O2 C13 C12 112.7(7) . .
O2 C13 H13A 109.1 . .
C12 C13 H13A 109.1 . .
O2 C13 H13B 109.1 . .
C12 C13 H13B 109.1 . .
H13A C13 H13B 107.8 . .
O3 C14 C15 114.9(7) . .
O3 C14 H14A 108.5 . .
C15 C14 H14A 108.5 . .
O3 C14 H14B 108.5 . .
C15 C14 H14B 108.5 . .
H14A C14 H14B 107.5 . .
C14 C15 C16 113.5(9) . .
C14 C15 H15A 108.9 . .
C16 C15 H15A 108.9 . .
C14 C15 H15B 108.9 . .
C16 C15 H15B 108.9 . .
H15A C15 H15B 107.7 . .
O4 C16 C15 112.8(8) . .
O4 C16 H16A 109.0 . .
C15 C16 H16A 109.0 . .
O4 C16 H16B 109.0 . .
C15 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
C17 O5 Mn5 126.1(5) . .
C17 O5 Mn7 127.4(5) . .
Mn5 O5 Mn7 104.9(3) . .
O5 C17 C18B 115.0(11) . .
O5 C17 C18A 112.2(9) . .
O5 C17 H17A 109.2 . .
C18B C17 H17A 68.5 . .
C18A C17 H17A 109.2 . .
O5 C17 H17B 109.2 . .
C18B C17 H17B 134.3 . .
C18A C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
O5 C17 H17C 108.5 . .
C18B C17 H17C 108.5 . .
C18A C17 H17C 137.7 . .
H17B C17 H17C 66.3 . .
O5 C17 H17D 108.5 . .
C18B C17 H17D 108.5 . .
C18A C17 H17D 69.8 . .
H17A C17 H17D 139.0 . .
H17C C17 H17D 107.5 . .
C19 C18A C17 118.5(12) . .
C19 C18A H18A 107.7 . .
C17 C18A H18A 107.7 . .
C19 C18A H18B 107.7 . .
C17 C18A H18B 107.7 . .
H18A C18A H18B 107.1 . .
O6 C19 C18B 119.0(13) . .
O6 C19 C18A 114.7(10) . .
O6 C19 H19A 108.6 . .
C18B C19 H19A 131.8 . .
C18A C19 H19A 108.6 . .
O6 C19 H19B 108.6 . .
C18B C19 H19B 65.2 . .
C18A C19 H19B 108.6 . .
H19A C19 H19B 107.6 . .
O6 C19 H19C 107.6 . .
C18B C19 H19C 107.6 . .
C18A C19 H19C 67.0 . .
H19B C19 H19C 141.4 . .
O6 C19 H19D 107.6 . .
C18B C19 H19D 107.6 . .
C18A C19 H19D 137.1 . .
H19A C19 H19D 61.9 . .
H19C C19 H19D 107.0 . .
C19 O6 Mn5 123.2(6) . .
C19 O6 Mn9 132.5(6) . .
Mn5 O6 Mn9 103.0(3) . .
C19 C18B C17 119.9(14) . .
C19 C18B H18C 107.3 . .
C17 C18B H18C 107.3 . .
C19 C18B H18D 107.3 . .
C17 C18B H18D 107.3 . .
H18C C18B H18D 106.9 . .
O7 C20 C21 114.3(8) . .
O7 C20 H20A 108.7 . .
C21 C20 H20A 108.7 . .
O7 C20 H20B 108.7 . .
C21 C20 H20B 108.7 . .
H20A C20 H20B 107.6 . .
C20 C21 C22 116.1(9) . .
C20 C21 H21A 108.3 . .
C22 C21 H21A 108.3 . .
C20 C21 H21B 108.3 . .
C22 C21 H21B 108.3 . .
H21A C21 H21B 107.4 . .
O8 C22 C21 112.4(7) . .
O8 C22 H22A 109.1 . .
C21 C22 H22A 109.1 . .
O8 C22 H22B 109.1 . .
C21 C22 H22B 109.1 . .
H22A C22 H22B 107.8 . .
C23 O9 Mn8 122.4(6) . 7
C23 O9 Mn2 133.9(6) . .
Mn8 O9 Mn2 103.6(2) 7 .
O9 C23 C24A 123.9(13) . .
O9 C23 C24B 116.8(12) . .
O9 C23 H23A 106.4 . .
C24A C23 H23A 106.4 . .
C24B C23 H23A 134.1 . .
O9 C23 H23B 106.4 . .
C24A C23 H23B 106.4 . .
C24B C23 H23B 76.5 . .
H23A C23 H23B 106.4 . .
O9 C23 H23C 108.1 . .
C24A C23 H23C 73.1 . .
C24B C23 H23C 108.1 . .
H23B C23 H23C 137.7 . .
O9 C23 H23D 108.1 . .
C24A C23 H23D 125.4 . .
C24B C23 H23D 108.1 . .
H23A C23 H23D 70.1 . .
H23C C23 H23D 107.3 . .
C25 C24A C23 126(2) 7 .
C25 C24A H24A 105.9 7 .
C23 C24A H24A 105.9 . .
C25 C24A H24B 105.9 7 .
C23 C24A H24B 105.9 . .
H24A C24A H24B 106.2 . .
C24A C25 O10 117.1(12) 7 .
O10 C25 C24B 113.1(11) . 7
C24A C25 H25A 108.0 7 .
O10 C25 H25A 108.0 . .
C24B C25 H25A 78.2 7 .
C24A C25 H25B 108.0 7 .
O10 C25 H25B 108.0 . .
C24B C25 H25B 134.3 7 .
H25A C25 H25B 107.3 . .
C24A C25 H25C 76.1 7 .
O10 C25 H25C 109.0 . .
C24B C25 H25C 109.0 7 .
H25A C25 H25C 135.1 . .
C24A C25 H25D 129.6 7 .
O10 C25 H25D 109.0 . .
C24B C25 H25D 109.0 7 .
H25B C25 H25D 74.2 . .
H25C C25 H25D 107.8 . .
C25 O10 Mn8 126.7(5) . .
C25 O10 Mn9 129.3(5) . .
Mn8 O10 Mn9 103.2(2) . .
C23 C24B C25 116.8(18) . 7
C23 C24B H24C 108.1 . .
C25 C24B H24C 108.1 7 .
C23 C24B H24D 108.1 . .
C25 C24B H24D 108.1 7 .
H24C C24B H24D 107.3 . .
C27 C26 H26A 109.5 . .
C27 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C27 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O12 C27 O11 112.2(10) 7 .
O12 C27 C26 122.7(11) 7 .
O11 C27 C26 125.1(11) . .
C5 N1 C1 116.6(8) . .
C5 N1 Mn2 121.1(6) . .
C1 N1 Mn2 122.2(6) . .
C10 N2 C6 117.5(8) . .
C10 N2 Mn7 124.1(6) . .
C6 N2 Mn7 118.2(7) . .
C11 O1 Mn3 122.5(5) . .
C11 O1 Mn2 132.1(5) . .
Mn3 O1 Mn2 104.1(2) . .
C13 O2 Mn3 125.6(5) . .
C13 O2 Mn9 128.6(5) . .
Mn3 O2 Mn9 103.2(3) . .
C14 O3 Mn6 123.1(5) . .
C14 O3 Mn2 131.5(5) . .
Mn6 O3 Mn2 105.1(2) . .
C16 O4 Mn6 124.3(6) . .
C16 O4 Mn7 128.1(5) . .
Mn6 O4 Mn7 107.5(2) . .
C20 O7 Mn4 122.7(5) . 7
C20 O7 Mn2 129.8(5) . .
Mn4 O7 Mn2 105.4(2) 7 .
C22 O8 Mn4 124.8(5) . 7
C22 O8 Mn7 126.4(5) . 7
Mn4 O8 Mn7 107.9(2) 7 7
C27 O11 Mn1 125.1(8) . .
C27 O11 Mn8 132.0(7) . .
Mn1 O11 Mn8 87.7(3) . .
C27 O12 Mn4 137.1(9) 7 .
Mn3 O13 Mn1 119.5(3) . .
Mn3 O13 Mn6 106.9(2) . .
Mn1 O13 Mn6 120.7(3) . .
Mn3 O13 Mn2 101.9(2) . .
Mn1 O13 Mn2 100.5(2) . .
Mn6 O13 Mn2 104.0(2) . .
Mn5 O14 Mn6 116.1(3) . .
Mn5 O14 Mn4 114.1(2) . .
Mn6 O14 Mn4 118.3(3) . .
Mn5 O14 Mn7 99.9(2) . .
Mn6 O14 Mn7 103.1(2) . .
Mn4 O14 Mn7 101.4(2) . .
Mn5 O15 Mn8 112.9(3) . .
Mn5 O15 Mn3 115.2(2) . .
Mn8 O15 Mn3 122.1(3) . .
Mn5 O15 Mn9 99.8(2) . .
Mn8 O15 Mn9 100.8(2) . .
Mn3 O15 Mn9 100.9(2) . .
Mn1 O16 Mn8 118.2(3) . .
Mn1 O16 Mn4 120.0(3) . .
Mn8 O16 Mn4 109.3(3) . .
Mn1 O16 Mn2 101.3(2) . 7
Mn8 O16 Mn2 100.8(2) . 7
Mn4 O16 Mn2 103.6(2) . 7
C28 N3 Mn8 122.9(7) . .
C28 N3 Mn5 146.6(7) . .
Mn8 N3 Mn5 85.4(3) . .
C28 N3 Mn4 113.5(7) . .
Mn8 N3 Mn4 84.0(2) . .
Mn5 N3 Mn4 84.1(2) . .
N3 C28 O17 178.1(11) . .
C29 N4 Mn3 133.7(6) . .
C29 N4 Mn6 122.4(6) . .
Mn3 N4 Mn6 83.9(2) . .
C29 N4 Mn5 131.7(6) . .
Mn3 N4 Mn5 84.7(2) . .
Mn6 N4 Mn5 82.7(2) . .
N4 C29 O18 177.3(10) . .
C30 N5 Mn9 163.1(9) . .
N5 C30 O19 176.9(11) . 1_565
C30 O19 Mn7 134.7(6) 1_545 .
C31 N6 Mn7 144.0(6) . .
N6 C31 O20 175.3(15) . 2
N6 C31 N6 175.3(15) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O16 1.905(5) .
Mn1 O16 1.905(5) 7
Mn1 O13 1.926(5) 7
Mn1 O13 1.926(5) .
Mn1 O11 2.334(9) 7
Mn1 O11 2.334(9) .
Mn1 Mn2 3.2345(12) .
Mn1 Mn2 3.2346(12) 7
Mn2 N1 2.234(7) .
Mn2 O1 2.266(5) .
Mn2 O16 2.268(5) 7
Mn2 O13 2.270(5) .
Mn2 O9 2.275(6) .
Mn2 O7 2.305(6) .
Mn2 O3 2.307(6) .
Mn3 O1 1.857(5) .
Mn3 O2 1.895(5) .
Mn3 O15 1.917(5) .
Mn3 O13 1.919(5) .
Mn3 N4 2.274(7) .
Mn3 Mn6 3.1060(18) .
Mn3 Mn9 3.1656(18) .
Mn3 Mn5 3.2279(19) .
Mn4 O8 1.849(6) 7
Mn4 O7 1.861(5) 7
Mn4 O14 1.921(5) .
Mn4 O16 1.955(5) .
Mn4 O12 2.331(10) .
Mn4 N3 2.418(7) .
Mn4 Mn8 3.1787(19) .
Mn4 Mn5 3.1986(18) .
Mn5 O5 1.865(6) .
Mn5 O14 1.892(5) .
Mn5 O6 1.891(6) .
Mn5 O15 1.906(6) .
Mn5 N3 2.355(7) .
Mn5 N4 2.512(6) .
Mn5 Mn9 3.1333(19) .
Mn5 Mn8 3.1792(18) .
Mn5 Mn6 3.2279(18) .
Mn5 Mn7 3.2395(19) .
Mn6 O4 1.860(6) .
Mn6 O3 1.874(5) .
Mn6 O14 1.914(5) .
Mn6 O13 1.947(5) .
Mn6 N4 2.369(6) .
Mn7 N6 2.213(7) .
Mn7 O5 2.212(6) .
Mn7 O8 2.218(5) 7
Mn7 O4 2.259(6) .
Mn7 O14 2.326(5) .
Mn7 N2 2.336(7) .
Mn7 O19 2.338(6) .
Mn8 O9 1.849(5) 7
Mn8 O10 1.902(5) .
Mn8 O15 1.908(5) .
Mn8 O16 1.941(5) .
Mn8 N3 2.331(7) .
Mn8 O11 2.428(9) .
Mn8 Mn9 3.1560(18) .
Mn9 N5 2.034(8) .
Mn9 O6 2.109(6) .
Mn9 O10 2.122(5) .
Mn9 O2 2.141(6) .
Mn9 O15 2.182(5) .
C1 N1 1.338(10) .
C1 C2 1.365(11) .
C1 H1 0.9300 .
C2 C3 1.357(14) .
C2 H2 0.9300 .
C3 C4 1.399(15) .
C3 H3 0.9300 .
C4 C5 1.372(12) .
C4 H4 0.9300 .
C5 N1 1.299(11) .
C5 H5 0.9300 .
C6 N2 1.307(10) .
C6 C7 1.359(13) .
C6 H6 0.9300 .
C7 C8 1.363(16) .
C7 H7 0.9300 .
C8 C9 1.373(17) .
C8 H8 0.9300 .
C9 C10 1.347(13) .
C9 H9 0.9300 .
C10 N2 1.307(11) .
C10 H10 0.9300 .
C11 O1 1.433(8) .
C11 C12 1.521(11) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.496(12) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O2 1.433(9) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O3 1.418(9) .
C14 C15 1.462(11) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.509(13) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 O4 1.423(9) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
O5 C17 1.418(9) .
C17 C18B 1.504(18) .
C17 C18A 1.512(15) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C17 H17D 0.9700 .
C18A C19 1.445(15) .
C18A H18A 0.9700 .
C18A H18B 0.9700 .
C19 O6 1.409(11) .
C19 C18B 1.432(18) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 H19C 0.9700 .
C19 H19D 0.9700 .
C18B H18C 0.9700 .
C18B H18D 0.9700 .
C20 O7 1.427(10) .
C20 C21 1.462(13) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.494(11) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 O8 1.438(9) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
O9 C23 1.417(10) .
O9 Mn8 1.849(5) 7
C23 C24A 1.420(17) .
C23 C24B 1.423(15) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 H23C 0.9700 .
C23 H23D 0.9700 .
C24A C25 1.40(3) 7
C24A H24A 0.9700 .
C24A H24B 0.9700 .
C25 C24A 1.40(3) 7
C25 O10 1.418(10) .
C25 C24B 1.52(3) 7
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 H25C 0.9700 .
C25 H25D 0.9700 .
C24B C25 1.52(3) 7
C24B H24C 0.9700 .
C24B H24D 0.9700 .
C26 C27 1.424(11) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 O12 1.173(11) 7
C27 O11 1.226(10) .
O7 Mn4 1.861(5) 7
O8 Mn4 1.849(6) 7
O8 Mn7 2.218(5) 7
O12 C27 1.173(11) 7
O16 Mn2 2.269(5) 7
N3 C28 1.140(10) .
C28 O17 1.210(11) .
N4 C29 1.173(9) .
C29 O18 1.187(10) .
N5 C30 1.148(11) .
C30 O19 1.194(11) 1_565
O19 C30 1.194(11) 1_545
N6 C31 1.156(7) .
C31 O20 1.156(7) 2
C31 N6 1.156(7) 2
