#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/46/4304680.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_4304680
loop_
_publ_author_name
'Patrick L. Feng'
'Christopher C. Beedle'
'Changhyun Koo'
'Wolfgang Wernsdorfer'
'Motohiro Nakano'
'Stephen Hill'
'David N. Hendrickson'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of California-San Diego
La Jolla, CA 92092
USA
;
_publ_contact_author_email       dhendrickson@ucsd.edu
_publ_contact_author_name        'David N. Hendrickson'
_publ_section_title
;
Heterometallic Integer-Spin Analogues of S=9/2 Mn4 Cubane Single-Molecule
Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3188
_journal_page_last               3204
_journal_paper_doi               10.1021/ic702241m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C45 H45 Mn3 N12 Ni1 O10'
_chemical_formula_sum            'C45 H45 Mn3 N12 Ni O10'
_chemical_formula_weight         1137.421
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 122.9980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.724(2)
_cell_length_b                   15.9015(13)
_cell_length_c                   14.1776(11)
_cell_measurement_reflns_used    8362
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.56
_cell_volume                     4863.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP32
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16334
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8362
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0279P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                7299
_reflns_number_total             8362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702241m-file003_2.cif
_cod_data_source_block           import
_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_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C45 H45 Mn3 N12 Ni1 O10'
_cod_database_code               4304680
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'
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
O9 O 0.40455(13) 0.95038(19) 0.9932(2) 0.0215(7) Uani 1 1 d . . .
N12 N 0.2552(3) 0.5382(3) 0.9537(5) 0.0664(17) Uani 1 1 d . . .
C23 C 0.5587(3) 0.4180(4) 1.0845(6) 0.0558(17) Uani 1 1 d . . .
H23 H 0.5758 0.4172 1.1616 0.067 Uiso 1 1 calc R . .
Mn2 Mn 0.34576(3) 0.86163(4) 0.90930(5) 0.01962(16) Uani 1 1 d . . .
Mn3 Mn 0.45510(3) 0.78542(4) 0.91262(5) 0.01957(16) Uani 1 1 d . . .
Mn1 Mn 0.37007(3) 0.67251(4) 0.94390(5) 0.01942(16) Uani 1 1 d . . .
Ni4 Ni 0.31619(3) 0.74968(4) 0.69875(4) 0.01870(14) Uani 1 1 d . . .
O1 O 0.40877(13) 0.77867(18) 0.9795(3) 0.0189(7) Uani 1 1 d . . .
O3 O 0.29283(14) 0.77035(19) 0.8143(3) 0.0199(7) Uani 1 1 d . . .
O5 O 0.51669(13) 0.70781(19) 1.0210(2) 0.0221(7) Uani 1 1 d . . .
O2 O 0.38272(14) 0.67154(19) 0.8209(2) 0.0172(7) Uani 1 1 d . . .
O7 O 0.34699(15) 0.6881(2) 1.0509(3) 0.0239(7) Uani 1 1 d . . .
O4 O 0.38196(14) 0.8423(2) 0.7919(2) 0.0195(7) Uani 1 1 d . . .
N4 N 0.28041(17) 0.9445(2) 0.8238(3) 0.0236(9) Uani 1 1 d . . .
O10 O 0.49024(13) 0.90291(19) 1.0045(2) 0.0222(7) Uani 1 1 d . . .
N7 N 0.49472(19) 0.7908(2) 0.8287(3) 0.0280(10) Uani 1 1 d . . .
O8 O 0.31894(14) 0.82443(19) 1.0252(3) 0.0225(7) Uani 1 1 d . . .
O6 O 0.46114(13) 0.61795(19) 1.0557(2) 0.0243(7) Uani 1 1 d . . .
N3 N 0.27485(17) 0.8528(2) 0.5988(3) 0.0224(9) Uani 1 1 d . . .
N1 N 0.35107(17) 0.6959(2) 0.6140(3) 0.0222(9) Uani 1 1 d . . .
N10 N 0.31999(18) 0.5706(2) 0.8896(3) 0.0249(9) Uani 1 1 d . . .
N8 N 0.5326(2) 0.7403(3) 0.8389(3) 0.0279(10) Uani 1 1 d . . .
C12 C 0.2032(2) 0.6932(3) 0.6765(4) 0.0212(10) Uani 1 1 d . . .
C37 C 0.4624(2) 0.9543(3) 1.0288(4) 0.0217(10) Uani 1 1 d . . .
N2 N 0.23872(16) 0.6752(2) 0.6362(3) 0.0195(8) Uani 1 1 d . . .
N5 N 0.29156(17) 1.0190(3) 0.8356(3) 0.0268(9) Uani 1 1 d . . .
C14 C 0.3128(2) 0.9194(3) 0.6268(4) 0.0224(10) Uani 1 1 d . . .
C40 C 0.4902(2) 1.1214(3) 0.9562(4) 0.0239(11) Uani 1 1 d . . .
C29 C 0.3045(2) 0.7422(3) 1.1489(4) 0.0253(11) Uani 1 1 d . . .
H29A H 0.3112 0.7935 1.1911 0.030 Uiso 1 1 calc R . .
H29B H 0.3282 0.6975 1.2018 0.030 Uiso 1 1 calc R . .
C13 C 0.3794(2) 0.9047(3) 0.7181(4) 0.0240(10) Uani 1 1 d . . .
H13A H 0.4024 0.8862 0.6858 0.029 Uiso 1 1 calc R . .
H13B H 0.3979 0.9565 0.7591 0.029 Uiso 1 1 calc R . .
C39 C 0.4765(2) 1.1108(3) 1.0459(4) 0.0277(11) Uani 1 1 d . . .
H39A H 0.4322 1.1164 1.0119 0.033 Uiso 1 1 calc R . .
H39B H 0.4967 1.1557 1.1006 0.033 Uiso 1 1 calc R . .
N11 N 0.2867(2) 0.5546(3) 0.9227(4) 0.0359(10) Uani 1 1 d . . .
C38 C 0.4978(2) 1.0262(3) 1.1071(4) 0.0245(11) Uani 1 1 d . . .
H38A H 0.5417 1.0189 1.1382 0.029 Uiso 1 1 calc R . .
H38B H 0.4917 1.0259 1.1689 0.029 Uiso 1 1 calc R . .
C10 C 0.1656(2) 0.5700(3) 0.5198(4) 0.0269(11) Uani 1 1 d . . .
H10 H 0.1542 0.5270 0.4676 0.032 Uiso 1 1 calc R . .
C11 C 0.2203(2) 0.6139(3) 0.5602(4) 0.0242(11) Uani 1 1 d . . .
H11 H 0.2451 0.6001 0.5333 0.029 Uiso 1 1 calc R . .
C3 C 0.4057(2) 0.5756(3) 0.6103(4) 0.0292(11) Uani 1 1 d . . .
H3 H 0.4273 0.5262 0.6440 0.035 Uiso 1 1 calc R . .
C20 C 0.5715(2) 0.6064(3) 1.1614(4) 0.0262(11) Uani 1 1 d . . .
H20A H 0.5635 0.5647 1.2020 0.031 Uiso 1 1 calc R . .
H20B H 0.5986 0.6489 1.2147 0.031 Uiso 1 1 calc R . .
C15 C 0.2923(2) 0.9958(3) 0.5746(4) 0.0253(11) Uani 1 1 d . . .
H15 H 0.3196 1.0407 0.5960 0.030 Uiso 1 1 calc R . .
C8 C 0.1477(2) 0.6529(3) 0.6366(4) 0.0309(12) Uani 1 1 d . . .
H8 H 0.1230 0.6680 0.6632 0.037 Uiso 1 1 calc R . .
C32 C 0.2136(2) 0.6250(4) 1.1979(4) 0.0431(14) Uani 1 1 d . . .
H32 H 0.2308 0.5799 1.1825 0.052 Uiso 1 1 calc R . .
N6 N 0.2994(2) 1.0905(3) 0.8437(4) 0.0420(12) Uani 1 1 d . . .
C41 C 0.5509(2) 1.1313(3) 0.9846(4) 0.0306(12) Uani 1 1 d . . .
H41 H 0.5830 1.1316 1.0601 0.037 Uiso 1 1 calc R . .
C6 C 0.3422(2) 0.7214(3) 0.5156(4) 0.0268(11) Uani 1 1 d . . .
H6 H 0.3203 0.7708 0.4831 0.032 Uiso 1 1 calc R . .
C28 C 0.3256(2) 0.7541(3) 1.0698(4) 0.0254(11) Uani 1 1 d . . .
C16 C 0.2308(2) 1.0057(3) 0.4905(4) 0.0309(12) Uani 1 1 d . . .
H16 H 0.2160 1.0572 0.4547 0.037 Uiso 1 1 calc R . .
C18 C 0.2150(2) 0.8631(3) 0.5160(4) 0.0230(10) Uani 1 1 d . . .
H18 H 0.1881 0.8176 0.4954 0.028 Uiso 1 1 calc R . .
C17 C 0.1918(2) 0.9380(3) 0.4606(4) 0.0284(11) Uani 1 1 d . . .
H17 H 0.1502 0.9429 0.4033 0.034 Uiso 1 1 calc R . .
C5 C 0.3644(2) 0.6764(3) 0.4618(4) 0.0319(12) Uani 1 1 d . . .
H5 H 0.3583 0.6956 0.3945 0.038 Uiso 1 1 calc R . .
C44 C 0.4574(2) 1.1318(3) 0.7630(4) 0.0302(12) Uani 1 1 d . . .
H44 H 0.4253 1.1318 0.6875 0.036 Uiso 1 1 calc R . .
C2 C 0.3827(2) 0.6238(3) 0.6599(4) 0.0238(11) Uani 1 1 d . . .
C31 C 0.2111(2) 0.7044(3) 1.1544(4) 0.0296(12) Uani 1 1 d . . .
C19 C 0.5112(2) 0.6467(3) 1.0730(4) 0.0228(10) Uani 1 1 d . . .
C1 C 0.3904(2) 0.5997(3) 0.7699(4) 0.0237(10) Uani 1 1 d . . .
H1A H 0.3599 0.5573 0.7564 0.028 Uiso 1 1 calc R . .
H1B H 0.4313 0.5759 0.8200 0.028 Uiso 1 1 calc R . .
C36 C 0.1856(2) 0.7685(4) 1.1815(4) 0.0411(15) Uani 1 1 d . . .
H36 H 0.1841 0.8221 1.1540 0.049 Uiso 1 1 calc R . .
C21 C 0.6035(2) 0.5645(4) 1.1095(5) 0.0450(14) Uani 1 1 d . . .
H21A H 0.6448 0.5469 1.1688 0.054 Uiso 1 1 calc R . .
H21B H 0.6075 0.6046 1.0622 0.054 Uiso 1 1 calc R . .
C4 C 0.3958(2) 0.6024(4) 0.5095(4) 0.0357(13) Uani 1 1 d . . .
H4 H 0.4103 0.5705 0.4735 0.043 Uiso 1 1 calc R . .
C42 C 0.5647(2) 1.1405(3) 0.9045(4) 0.0324(12) Uani 1 1 d . . .
H42 H 0.6057 1.1460 0.9258 0.039 Uiso 1 1 calc R . .
C43 C 0.5173(2) 1.1416(3) 0.7916(4) 0.0333(12) Uani 1 1 d . . .
H43 H 0.5260 1.1487 0.7364 0.040 Uiso 1 1 calc R . .
C26 C 0.5098(2) 0.4143(4) 0.8577(5) 0.0412(14) Uani 1 1 d . . .
H26 H 0.4934 0.4126 0.7809 0.049 Uiso 1 1 calc R . .
C33 C 0.1893(2) 0.6137(5) 1.2664(5) 0.0575(19) Uani 1 1 d . . .
H33 H 0.1903 0.5610 1.2960 0.069 Uiso 1 1 calc R . .
C9 C 0.1287(2) 0.5908(3) 0.5578(4) 0.0325(12) Uani 1 1 d . . .
H9 H 0.0913 0.5632 0.5307 0.039 Uiso 1 1 calc R . .
C35 C 0.1625(3) 0.7567(5) 1.2472(5) 0.0549(18) Uani 1 1 d . . .
H35 H 0.1454 0.8018 1.2631 0.066 Uiso 1 1 calc R . .
C30 C 0.2354(2) 0.7195(4) 1.0814(4) 0.0408(14) Uani 1 1 d . . .
H30A H 0.2121 0.7649 1.0296 0.049 Uiso 1 1 calc R . .
H30B H 0.2291 0.6693 1.0375 0.049 Uiso 1 1 calc R . .
C34 C 0.1644(3) 0.6815(6) 1.2883(5) 0.0574(19) Uani 1 1 d . . .
H34 H 0.1484 0.6743 1.3330 0.069 Uiso 1 1 calc R . .
C22 C 0.5664(2) 0.4876(3) 1.0389(5) 0.0405(14) Uani 1 1 d . . .
C25 C 0.5033(2) 0.3481(3) 0.9112(5) 0.0391(14) Uani 1 1 d . . .
H25 H 0.4821 0.3005 0.8701 0.047 Uiso 1 1 calc R . .
C24 C 0.5275(3) 0.3503(4) 1.0240(5) 0.0528(16) Uani 1 1 d . . .
H24 H 0.5222 0.3045 1.0590 0.063 Uiso 1 1 calc R . .
C45 C 0.4440(2) 1.1221(3) 0.8434(4) 0.0311(12) Uani 1 1 d . . .
H45 H 0.4029 1.1158 0.8216 0.037 Uiso 1 1 calc R . .
N9 N 0.5683(2) 0.6932(3) 0.8441(4) 0.0485(13) Uani 1 1 d . . .
C7 C 0.2286(2) 0.7615(3) 0.7657(4) 0.0247(11) Uani 1 1 d . . .
H7A H 0.2079 0.8144 0.7319 0.030 Uiso 1 1 calc R . .
H7B H 0.2208 0.7470 0.8233 0.030 Uiso 1 1 calc R . .
C27 C 0.5427(2) 0.4870(4) 0.9232(6) 0.0487(17) Uani 1 1 d . . .
H27 H 0.5483 0.5332 0.8894 0.058 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'
Mn Mn 0.3368 0.7283 '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'
Ni Ni 0.3393 1.1124 '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'
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
C37 O9 Mn2 128.8(3) . . ?
C24 C23 C22 123.2(6) . . ?
O1 Mn2 O9 91.50(12) . . ?
O1 Mn2 O3 85.42(12) . . ?
O9 Mn2 O3 171.90(13) . . ?
O1 Mn2 N4 174.53(15) . . ?
O9 Mn2 N4 90.57(14) . . ?
O3 Mn2 N4 91.85(15) . . ?
O1 Mn2 O8 86.96(12) . . ?
O9 Mn2 O8 101.36(12) . . ?
O3 Mn2 O8 85.98(12) . . ?
N4 Mn2 O8 97.59(14) . . ?
O1 Mn2 O4 73.91(12) . . ?
O9 Mn2 O4 93.02(12) . . ?
O3 Mn2 O4 78.93(11) . . ?
N4 Mn2 O4 100.93(14) . . ?
O8 Mn2 O4 156.38(11) . . ?
O1 Mn2 Mn3 36.44(9) . . ?
O9 Mn2 Mn3 82.78(9) . . ?
O3 Mn2 Mn3 90.35(9) . . ?
N4 Mn2 Mn3 139.06(11) . . ?
O8 Mn2 Mn3 123.35(9) . . ?
O4 Mn2 Mn3 39.77(8) . . ?
O1 Mn2 Mn1 35.92(9) . . ?
O9 Mn2 Mn1 126.63(9) . . ?
O3 Mn2 Mn1 51.78(9) . . ?
N4 Mn2 Mn1 142.69(12) . . ?
O8 Mn2 Mn1 74.53(8) . . ?
O4 Mn2 Mn1 81.86(8) . . ?
Mn3 Mn2 Mn1 59.90(2) . . ?
O1 Mn3 O5 91.88(12) . . ?
O1 Mn3 O4 83.99(13) . . ?
O5 Mn3 O4 167.77(13) . . ?
O1 Mn3 N7 174.02(16) . . ?
O5 Mn3 N7 92.23(15) . . ?
O4 Mn3 N7 91.11(15) . . ?
O1 Mn3 O10 85.32(12) . . ?
O5 Mn3 O10 100.31(12) . . ?
O4 Mn3 O10 90.84(13) . . ?
N7 Mn3 O10 98.21(14) . . ?
O1 Mn3 O2 73.41(11) . . ?
O5 Mn3 O2 90.41(12) . . ?
O4 Mn3 O2 77.38(12) . . ?
N7 Mn3 O2 102.21(14) . . ?
O10 Mn3 O2 156.52(10) . . ?
O1 Mn3 Mn2 36.69(9) . . ?
O5 Mn3 Mn2 128.12(9) . . ?
O4 Mn3 Mn2 49.98(9) . . ?
N7 Mn3 Mn2 139.62(12) . . ?
O10 Mn3 Mn2 75.28(8) . . ?
O2 Mn3 Mn2 81.65(7) . . ?
O1 Mn3 Mn1 36.15(9) . . ?
O5 Mn3 Mn1 81.41(9) . . ?
O4 Mn3 Mn1 88.56(9) . . ?
N7 Mn3 Mn1 140.63(12) . . ?
O10 Mn3 Mn1 121.16(8) . . ?
O2 Mn3 Mn1 39.60(7) . . ?
Mn2 Mn3 Mn1 60.33(2) . . ?
O1 Mn1 O7 91.08(13) . . ?
O1 Mn1 O2 85.68(13) . . ?
O7 Mn1 O2 170.11(13) . . ?
O1 Mn1 N10 171.98(15) . . ?
O7 Mn1 N10 89.83(14) . . ?
O2 Mn1 N10 92.10(14) . . ?
O1 Mn1 O6 87.70(12) . . ?
O7 Mn1 O6 98.60(12) . . ?
O2 Mn1 O6 90.61(12) . . ?
N10 Mn1 O6 100.04(14) . . ?
O1 Mn1 O3 73.78(12) . . ?
O7 Mn1 O3 92.17(12) . . ?
O2 Mn1 O3 77.96(12) . . ?
N10 Mn1 O3 98.22(14) . . ?
O6 Mn1 O3 158.77(11) . . ?
O1 Mn1 Mn3 36.22(9) . . ?
O7 Mn1 Mn3 126.47(10) . . ?
O2 Mn1 Mn3 52.27(9) . . ?
N10 Mn1 Mn3 143.70(11) . . ?
O6 Mn1 Mn3 76.51(8) . . ?
O3 Mn1 Mn3 82.37(7) . . ?
O1 Mn1 Mn2 36.23(9) . . ?
O7 Mn1 Mn2 82.86(10) . . ?
O2 Mn1 Mn2 89.05(9) . . ?
N10 Mn1 Mn2 136.17(12) . . ?
O6 Mn1 Mn2 123.77(9) . . ?
O3 Mn1 Mn2 39.48(8) . . ?
Mn3 Mn1 Mn2 59.78(2) . . ?
N1 Ni4 N3 99.05(15) . . ?
N1 Ni4 O3 161.91(14) . . ?
N3 Ni4 O3 99.02(13) . . ?
N1 Ni4 N2 97.97(14) . . ?
N3 Ni4 N2 98.44(15) . . ?
O3 Ni4 N2 78.49(13) . . ?
N1 Ni4 O2 79.13(13) . . ?
N3 Ni4 O2 161.11(13) . . ?
O3 Ni4 O2 84.05(12) . . ?
N2 Ni4 O2 100.44(13) . . ?
N1 Ni4 O4 101.78(13) . . ?
N3 Ni4 O4 78.99(14) . . ?
O3 Ni4 O4 82.57(12) . . ?
N2 Ni4 O4 160.25(13) . . ?
O2 Ni4 O4 82.97(13) . . ?
Mn1 O1 Mn3 107.63(14) . . ?
Mn1 O1 Mn2 107.85(14) . . ?
Mn3 O1 Mn2 106.87(14) . . ?
C7 O3 Mn2 127.3(3) . . ?
C7 O3 Ni4 111.6(3) . . ?
Mn2 O3 Ni4 105.85(14) . . ?
C7 O3 Mn1 124.8(3) . . ?
Mn2 O3 Mn1 88.75(12) . . ?
Ni4 O3 Mn1 91.55(11) . . ?
C19 O5 Mn3 130.2(3) . . ?
C1 O2 Mn1 126.9(3) . . ?
C1 O2 Ni4 109.8(2) . . ?
Mn1 O2 Ni4 106.34(13) . . ?
C1 O2 Mn3 126.7(2) . . ?
Mn1 O2 Mn3 88.13(11) . . ?
Ni4 O2 Mn3 92.55(11) . . ?
C28 O7 Mn1 128.6(3) . . ?
C13 O4 Mn3 127.5(3) . . ?
C13 O4 Ni4 109.4(3) . . ?
Mn3 O4 Ni4 106.94(15) . . ?
C13 O4 Mn2 124.0(3) . . ?
Mn3 O4 Mn2 90.25(12) . . ?
Ni4 O4 Mn2 92.51(11) . . ?
N5 N4 Mn2 121.1(3) . . ?
C37 O10 Mn3 127.7(3) . . ?
N8 N7 Mn3 123.6(3) . . ?
C28 O8 Mn2 127.8(3) . . ?
C19 O6 Mn1 125.5(3) . . ?
C18 N3 C14 117.6(4) . . ?
C18 N3 Ni4 128.2(3) . . ?
C14 N3 Ni4 114.0(3) . . ?
C6 N1 C2 118.2(4) . . ?
C6 N1 Ni4 127.1(3) . . ?
C2 N1 Ni4 114.5(3) . . ?
N11 N10 Mn1 118.5(3) . . ?
N9 N8 N7 176.9(5) . . ?
N2 C12 C8 121.4(4) . . ?
N2 C12 C7 114.9(4) . . ?
C8 C12 C7 123.7(4) . . ?
O10 C37 O9 125.0(4) . . ?
O10 C37 C38 119.4(4) . . ?
O9 C37 C38 115.6(4) . . ?
C11 N2 C12 118.2(4) . . ?
C11 N2 Ni4 127.1(3) . . ?
C12 N2 Ni4 114.7(3) . . ?
N6 N5 N4 177.0(5) . . ?
N3 C14 C15 122.3(4) . . ?
N3 C14 C13 115.8(4) . . ?
C15 C14 C13 121.9(4) . . ?
C45 C40 C41 117.2(4) . . ?
C45 C40 C39 122.0(4) . . ?
C41 C40 C39 120.8(4) . . ?
C28 C29 C30 109.4(4) . . ?
O4 C13 C14 108.6(3) . . ?
C40 C39 C38 113.6(4) . . ?
N12 N11 N10 178.9(5) . . ?
C37 C38 C39 111.3(4) . . ?
C9 C10 C11 118.9(4) . . ?
N2 C11 C10 122.4(4) . . ?
C2 C3 C4 118.1(5) . . ?
C19 C20 C21 111.5(4) . . ?
C14 C15 C16 119.5(4) . . ?
C9 C8 C12 120.1(4) . . ?
C31 C32 C33 119.1(5) . . ?
C42 C41 C40 121.9(4) . . ?
N1 C6 C5 122.0(5) . . ?
O8 C28 O7 125.6(4) . . ?
O8 C28 C29 119.2(4) . . ?
O7 C28 C29 115.1(4) . . ?
C17 C16 C15 118.7(5) . . ?
N3 C18 C17 122.6(4) . . ?
C16 C17 C18 119.2(4) . . ?
C6 C5 C4 118.7(5) . . ?
C45 C44 C43 121.3(5) . . ?
N1 C2 C3 122.8(4) . . ?
N1 C2 C1 114.8(4) . . ?
C3 C2 C1 122.4(4) . . ?
C36 C31 C32 117.6(5) . . ?
C36 C31 C30 121.2(5) . . ?
C32 C31 C30 121.3(5) . . ?
O6 C19 O5 126.1(4) . . ?
O6 C19 C20 119.2(4) . . ?
O5 C19 C20 114.7(4) . . ?
O2 C1 C2 110.1(4) . . ?
C35 C36 C31 122.7(6) . . ?
C20 C21 C22 110.8(4) . . ?
C3 C4 C5 120.1(5) . . ?
C41 C42 C43 119.8(5) . . ?
C44 C43 C42 118.6(5) . . ?
C25 C26 C27 118.1(5) . . ?
C34 C33 C32 119.2(6) . . ?
C10 C9 C8 118.9(4) . . ?
C34 C35 C36 120.2(6) . . ?
C31 C30 C29 112.7(4) . . ?
C35 C34 C33 121.3(6) . . ?
C23 C22 C27 118.0(5) . . ?
C23 C22 C21 122.7(5) . . ?
C27 C22 C21 119.1(5) . . ?
C26 C25 C24 121.2(6) . . ?
C23 C24 C25 120.1(6) . . ?
C44 C45 C40 121.2(5) . . ?
O3 C7 C12 109.7(4) . . ?
C22 C27 C26 119.3(5) . . ?
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
O9 C37 1.286(5) . ?
O9 Mn2 1.932(3) . ?
N12 N11 1.144(6) . ?
C23 C24 1.338(8) . ?
C23 C22 1.350(8) . ?
Mn2 O1 1.898(3) . ?
Mn2 O3 1.944(3) . ?
Mn2 N4 1.952(4) . ?
Mn2 O8 2.182(3) . ?
Mn2 O4 2.328(3) . ?
Mn2 Mn3 3.0395(9) . ?
Mn2 Mn1 3.0563(10) . ?
Mn3 O1 1.887(3) . ?
Mn3 O5 1.935(3) . ?
Mn3 O4 1.944(3) . ?
Mn3 N7 1.944(4) . ?
Mn3 O10 2.173(3) . ?
Mn3 O2 2.408(3) . ?
Mn3 Mn1 3.0432(9) . ?
Mn1 O1 1.884(3) . ?
Mn1 O7 1.922(3) . ?
Mn1 O2 1.941(3) . ?
Mn1 N10 1.949(4) . ?
Mn1 O6 2.170(3) . ?
Mn1 O3 2.402(3) . ?
Ni4 N1 2.038(4) . ?
Ni4 N3 2.046(4) . ?
Ni4 O3 2.056(3) . ?
Ni4 N2 2.058(4) . ?
Ni4 O2 2.060(3) . ?
Ni4 O4 2.084(3) . ?
O3 C7 1.409(5) . ?
O5 C19 1.273(5) . ?
O2 C1 1.423(5) . ?
O7 C28 1.281(5) . ?
O4 C13 1.417(5) . ?
N4 N5 1.210(6) . ?
O10 C37 1.253(5) . ?
N7 N8 1.209(6) . ?
O8 C28 1.250(5) . ?
O6 C19 1.259(5) . ?
N3 C18 1.345(6) . ?
N3 C14 1.346(6) . ?
N1 C6 1.347(6) . ?
N1 C2 1.350(6) . ?
N10 N11 1.206(5) . ?
N8 N9 1.158(6) . ?
C12 N2 1.346(5) . ?
C12 C8 1.374(6) . ?
C12 C7 1.520(6) . ?
C37 C38 1.506(6) . ?
N2 C11 1.335(6) . ?
N5 N6 1.150(6) . ?
C14 C15 1.370(6) . ?
C14 C13 1.500(6) . ?
C40 C45 1.378(6) . ?
C40 C41 1.393(6) . ?
C40 C39 1.504(6) . ?
C29 C28 1.500(6) . ?
C29 C30 1.533(6) . ?
C39 C38 1.532(6) . ?
C10 C9 1.363(7) . ?
C10 C11 1.385(6) . ?
C3 C2 1.373(6) . ?
C3 C4 1.377(7) . ?
C20 C19 1.506(6) . ?
C20 C21 1.524(7) . ?
C15 C16 1.375(6) . ?
C8 C9 1.366(7) . ?
C32 C31 1.391(7) . ?
C32 C33 1.422(8) . ?
C41 C42 1.368(6) . ?
C6 C5 1.377(6) . ?
C16 C17 1.371(7) . ?
C18 C17 1.372(6) . ?
C5 C4 1.378(7) . ?
C44 C45 1.367(7) . ?
C44 C43 1.373(7) . ?
C2 C1 1.510(6) . ?
C31 C36 1.376(7) . ?
C31 C30 1.491(6) . ?
C36 C35 1.362(7) . ?
C21 C22 1.539(8) . ?
C42 C43 1.387(7) . ?
C26 C25 1.359(7) . ?
C26 C27 1.434(8) . ?
C33 C34 1.375(9) . ?
C35 C34 1.320(9) . ?
C22 C27 1.404(8) . ?
C25 C24 1.366(8) . ?
