#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:29:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180184 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/80/7108004.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_7108004
loop_
_publ_author_name
'Kyung Jin Cho'
'Dae Won Ryu'
'Hyun Young Kwak'
'Jin Wuk Lee'
'Woo Ram Lee'
'Kwang Soo Lim'
'Eui Kwan Koh'
'Young Wan Kwon'
'Chang  Seop Hong'
_publ_section_title
;
 Designed cyanide- and phenoxide-bridged FeIIIMnIII single-molecule magnet
 constructed by highly blocked paramagnetic precursors
;
_journal_name_full               Chem.Commun.
_journal_page_first              7404
_journal_paper_doi               10.1039/c2cc32503a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C92 H104 B2 Br4 Fe2 Mn2 N22 O4'
_chemical_formula_weight         2144.81
_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                98.07(3)
_cell_angle_beta                 105.42(3)
_cell_angle_gamma                98.98(3)
_cell_formula_units_Z            1
_cell_length_a                   12.414(3)
_cell_length_b                   14.003(3)
_cell_length_c                   15.544(3)
_cell_measurement_reflns_used    12392
_cell_measurement_temperature    100(2)
_cell_volume                     2525.5(11)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.797
_diffrn_measured_fraction_theta_max 0.491
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal'
_diffrn_radiation_source         'Fixed gap multipole wiggler beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.85000
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7063
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.64
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    2.167
_exptl_absorpt_correction_T_max  0.9379
_exptl_absorpt_correction_T_min  0.8125
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
The contributions of some 66 electrons were removed from the unit-cell
contents, and as Z = 1 in this case, this could/might correspond with the
removal of solvent such as 1.5(MeOH) and 1.5(MeCN) [some 60 electrons]
from the FeIII2MnIII2 formula unit.
;
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         4889
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0777
_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)+(0.1666P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2315
_reflns_number_gt                3313
_reflns_number_total             4889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32503a.txt
_cod_data_source_block           squeezed
_cod_original_cell_volume        2525.6(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108004
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
Fe1 Fe 0.24117(11) 0.82991(10) 0.18787(10) 0.0665(5) Uani 1 1 d . . .
C1 C 0.1623(9) 0.8757(8) 0.2702(8) 0.070(3) Uani 1 1 d . . .
C2 C 0.3713(10) 0.9336(9) 0.2608(8) 0.081(3) Uani 1 1 d . . .
C3 C 0.2939(10) 0.7465(8) 0.2735(9) 0.074(3) Uani 1 1 d . . .
N1 N 0.1186(8) 0.9089(6) 0.3214(7) 0.080(3) Uani 1 1 d . C .
N2 N 0.4453(8) 0.9948(7) 0.3045(7) 0.091(3) Uani 1 1 d . . .
N3 N 0.3246(8) 0.7005(7) 0.3252(8) 0.086(3) Uani 1 1 d . . .
N4 N 0.1948(6) 0.9225(5) 0.1037(6) 0.061(2) Uani 1 1 d . . .
N5 N 0.1692(6) 0.8873(6) 0.0122(6) 0.065(2) Uani 1 1 d . . .
C4 C 0.2188(9) 1.0875(7) 0.2031(7) 0.071(3) Uani 1 1 d . . .
H4A H 0.1854 1.0523 0.2431 0.107 Uiso 1 1 calc R . .
H4B H 0.1846 1.1451 0.1936 0.107 Uiso 1 1 calc R . .
H4C H 0.3014 1.1090 0.2313 0.107 Uiso 1 1 calc R . .
C5 C 0.1960(8) 1.0202(7) 0.1133(8) 0.069(3) Uani 1 1 d . . .
C6 C 0.1723(9) 1.0461(7) 0.0305(8) 0.071(3) Uani 1 1 d . . .
C7 C 0.1640(9) 1.1445(7) 0.0023(8) 0.075(3) Uani 1 1 d . . .
H7A H 0.2411 1.1870 0.0216 0.090 Uiso 1 1 calc R . .
H7B H 0.1160 1.1771 0.0337 0.090 Uiso 1 1 calc R . .
C8 C 0.1125(11) 1.1340(9) -0.1015(9) 0.093(4) Uani 1 1 d . . .
H8A H 0.0283 1.1150 -0.1177 0.111 Uiso 1 1 calc R . .
H8B H 0.1318 1.1982 -0.1192 0.111 Uiso 1 1 calc R . .
C9 C 0.1577(11) 1.0562(8) -0.1539(9) 0.090(4) Uani 1 1 d . . .
H9A H 0.1233 1.0519 -0.2199 0.108 Uiso 1 1 calc R . .
H9B H 0.2413 1.0777 -0.1401 0.108 Uiso 1 1 calc R . .
C10 C 0.1320(8) 0.9539(7) -0.1309(7) 0.071(3) Uani 1 1 d . . .
H10A H 0.0504 0.9237 -0.1605 0.085 Uiso 1 1 calc R . .
H10B H 0.1782 0.9114 -0.1549 0.085 Uiso 1 1 calc R . .
C11 C 0.1578(8) 0.9597(8) -0.0326(7) 0.062(3) Uani 1 1 d . . .
N6 N 0.1041(6) 0.7282(5) 0.1141(6) 0.061(2) Uani 1 1 d . . .
N7 N 0.0793(6) 0.7158(6) 0.0217(6) 0.064(2) Uani 1 1 d . . .
C12 C 0.0180(8) 0.6575(7) 0.2252(7) 0.070(3) Uani 1 1 d . . .
H12A H 0.0955 0.6612 0.2640 0.105 Uiso 1 1 calc R . .
H12B H -0.0299 0.5941 0.2232 0.105 Uiso 1 1 calc R . .
H12C H -0.0138 0.7111 0.2499 0.105 Uiso 1 1 calc R . .
C13 C 0.0212(9) 0.6667(7) 0.1309(7) 0.062(3) Uani 1 1 d . . .
C14 C -0.0578(7) 0.6172(7) 0.0483(8) 0.063(3) Uani 1 1 d . . .
C15 C -0.1678(8) 0.5439(8) 0.0331(7) 0.076(3) Uani 1 1 d . . .
H15A H -0.2245 0.5778 0.0519 0.092 Uiso 1 1 calc R . .
H15B H -0.1534 0.4925 0.0699 0.092 Uiso 1 1 calc R . .
C16 C -0.2142(8) 0.4965(8) -0.0685(7) 0.072(3) Uani 1 1 d . . .
H16A H -0.1718 0.4447 -0.0815 0.087 Uiso 1 1 calc R . .
H16B H -0.2955 0.4646 -0.0823 0.087 Uiso 1 1 calc R . .
C17 C -0.2041(8) 0.5712(7) -0.1310(7) 0.075(3) Uani 1 1 d . . .
H17A H -0.2464 0.6233 -0.1185 0.090 Uiso 1 1 calc R . .
H17B H -0.2387 0.5375 -0.1952 0.090 Uiso 1 1 calc R . .
C18 C -0.0780(8) 0.6182(7) -0.1158(7) 0.068(3) Uani 1 1 d . . .
H18A H -0.0401 0.5697 -0.1426 0.082 Uiso 1 1 calc R . .
H18B H -0.0736 0.6754 -0.1466 0.082 Uiso 1 1 calc R . .
C19 C -0.0194(8) 0.6503(7) -0.0191(8) 0.063(3) Uani 1 1 d . . .
N8 N 0.3320(7) 0.7768(6) 0.1073(7) 0.070(2) Uani 1 1 d . . .
N9 N 0.2790(7) 0.7529(6) 0.0169(6) 0.065(2) Uani 1 1 d . . .
C20 C 0.5196(9) 0.7646(9) 0.2139(8) 0.090(4) Uani 1 1 d . . .
H20A H 0.5165 0.8251 0.2525 0.134 Uiso 1 1 calc R . .
H20B H 0.5961 0.7693 0.2065 0.134 Uiso 1 1 calc R . .
H20C H 0.5023 0.7081 0.2422 0.134 Uiso 1 1 calc R . .
C21 C 0.4350(9) 0.7515(7) 0.1240(8) 0.068(3) Uani 1 1 d U . .
C22 C 0.4468(9) 0.7111(8) 0.0409(8) 0.072(3) Uani 1 1 d U B .
C23 C 0.5422(9) 0.6649(9) 0.0188(10) 0.101(4) Uani 1 1 d U . .
H23A H 0.5335 0.5959 0.0281 0.122 Uiso 0.50 1 calc PR A 1
H23B H 0.6176 0.7023 0.0587 0.122 Uiso 0.50 1 calc PR A 1
H23C H 0.6133 0.7158 0.0369 0.122 Uiso 0.50 1 calc PR A 2
H23D H 0.5562 0.6126 0.0547 0.122 Uiso 0.50 1 calc PR A 2
C24A C 0.532(2) 0.669(2) -0.086(2) 0.098(9) Uiso 0.50 1 d PU B 1
C25A C 0.4004(18) 0.5982(17) -0.1301(17) 0.075(6) Uiso 0.50 1 d PU B 1
H25A H 0.3876 0.5667 -0.1940 0.089 Uiso 0.50 1 calc PR B 1
H25B H 0.3881 0.5465 -0.0943 0.089 Uiso 0.50 1 calc PR B 1
C24B C 0.5144(19) 0.6228(19) -0.0775(15) 0.070(6) Uiso 0.50 1 d PU B 2
H24A H 0.5864 0.6378 -0.0937 0.084 Uiso 0.50 1 calc PR B 2
H24B H 0.4967 0.5505 -0.0822 0.084 Uiso 0.50 1 calc PR B 2
C25B C 0.429(3) 0.644(3) -0.148(2) 0.129(11) Uiso 0.50 1 d PU B 2
H25C H 0.4021 0.5852 -0.1981 0.155 Uiso 0.50 1 calc PR B 2
H25D H 0.4646 0.6983 -0.1726 0.155 Uiso 0.50 1 calc PR B 2
C26 C 0.3200(9) 0.6735(9) -0.1233(8) 0.082(3) Uani 1 1 d U . .
H26A H 0.3353 0.7273 -0.1562 0.099 Uiso 0.50 1 calc PR B 1
H26B H 0.2387 0.6403 -0.1483 0.099 Uiso 0.50 1 calc PR B 1
H26C H 0.2942 0.7247 -0.1571 0.099 Uiso 0.50 1 calc PR B 2
H26D H 0.2568 0.6152 -0.1412 0.099 Uiso 0.50 1 calc PR B 2
C27 C 0.3498(9) 0.7113(7) -0.0245(8) 0.074(3) Uani 1 1 d U B .
C28 C 0.2833(12) 0.9509(10) 0.5694(11) 0.122(5) Uani 1 1 d U . .
C29 C 0.3361(11) 1.0208(10) 0.5261(11) 0.109(4) Uani 1 1 d U C .
C30A C 0.2792(13) 0.9896(11) 0.6576(12) 0.078(6) Uiso 0.71(3) 1 d PU C 1
C30B C 0.381(3) 0.963(3) 0.483(3) 0.070(13) Uiso 0.29(3) 1 d PU C 2
B1 B 0.1601(10) 0.7756(8) -0.0204(8) 0.066(3) Uani 1 1 d . . .
H1 H 0.1331 0.7577 -0.0883 0.079 Uiso 1 1 calc R . .
Mn1 Mn 0.09388(12) 0.99436(10) 0.43905(11) 0.0664(5) Uani 1 1 d . . .
N10 N 0.1669(7) 0.9015(6) 0.5110(6) 0.079(3) Uani 1 1 d . C .
N11 N 0.2487(7) 1.0779(6) 0.4814(6) 0.073(2) Uani 1 1 d . C .
O1 O -0.0522(5) 0.9192(4) 0.4300(5) 0.0685(18) Uani 1 1 d . . .
O2 O 0.0373(5) 1.0866(4) 0.3741(5) 0.0713(19) Uani 1 1 d . C .
C31 C 0.1935(10) 0.7460(8) 0.5575(8) 0.088(4) Uani 1 1 d . C .
H31A H 0.2331 0.7132 0.5190 0.132 Uiso 1 1 calc R . .
H31B H 0.1426 0.6963 0.5748 0.132 Uiso 1 1 calc R . .
H31C H 0.2496 0.7866 0.6123 0.132 Uiso 1 1 calc R . .
C32 C 0.1259(9) 0.8088(8) 0.5069(8) 0.079(3) Uani 1 1 d . . .
C33 C 0.0069(8) 0.7650(7) 0.4462(7) 0.066(3) Uani 1 1 d . C .
C34 C -0.0278(9) 0.6625(7) 0.4295(7) 0.071(3) Uani 1 1 d . . .
H34 H 0.0253 0.6238 0.4531 0.085 Uiso 1 1 calc R C .
C35 C -0.1344(10) 0.6180(7) 0.3809(7) 0.069(3) Uani 1 1 d . C .
C36 C -0.2145(9) 0.6705(8) 0.3421(8) 0.076(3) Uani 1 1 d . . .
H36 H -0.2884 0.6380 0.3042 0.091 Uiso 1 1 calc R C .
C37 C -0.1827(9) 0.7707(7) 0.3605(7) 0.074(3) Uani 1 1 d . C .
H37 H -0.2374 0.8083 0.3373 0.088 Uiso 1 1 calc R . .
C38 C -0.0743(9) 0.8195(7) 0.4115(8) 0.070(3) Uani 1 1 d . . .
C39 C 0.4087(11) 1.2108(11) 0.4851(11) 0.130(6) Uani 1 1 d . C .
H39A H 0.4345 1.2538 0.5452 0.194 Uiso 1 1 calc R . .
H39B H 0.4200 1.2494 0.4392 0.194 Uiso 1 1 calc R . .
H39C H 0.4527 1.1584 0.4852 0.194 Uiso 1 1 calc R . .
C40 C 0.2826(10) 1.1651(9) 0.4631(9) 0.088(3) Uani 1 1 d . . .
C41 C 0.2006(10) 1.2192(7) 0.4200(8) 0.078(3) Uani 1 1 d . C .
C42 C 0.2377(10) 1.3212(9) 0.4215(8) 0.087(4) Uani 1 1 d . . .
H42 H 0.3148 1.3526 0.4519 0.104 Uiso 1 1 calc R C .
C43 C 0.1628(12) 1.3742(8) 0.3792(8) 0.079(3) Uani 1 1 d . C .
C44 C 0.0493(12) 1.3317(9) 0.3329(8) 0.088(3) Uani 1 1 d . . .
H44 H -0.0010 1.3696 0.3033 0.105 Uiso 1 1 calc R C .
C45 C 0.0124(10) 1.2356(7) 0.3311(7) 0.075(3) Uani 1 1 d . C .
H45 H -0.0647 1.2060 0.2990 0.091 Uiso 1 1 calc R . .
C46 C 0.0830(10) 1.1782(8) 0.3746(8) 0.073(3) Uani 1 1 d . . .
Br1 Br -0.17815(11) 0.47791(8) 0.35918(9) 0.0937(5) Uani 1 1 d . . .
Br2 Br 0.21768(13) 1.51130(9) 0.38343(10) 0.1048(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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_3
C1 Fe1 C3 85.6(5) .
C1 Fe1 C2 86.3(4) .
C3 Fe1 C2 87.5(5) .
C1 Fe1 N6 91.9(4) .
C3 Fe1 N6 93.9(4) .
C2 Fe1 N6 177.6(4) .
C1 Fe1 N4 94.3(4) .
C3 Fe1 N4 176.6(4) .
C2 Fe1 N4 89.0(4) .
N6 Fe1 N4 89.6(3) .
C1 Fe1 N8 175.8(4) .
C3 Fe1 N8 90.4(4) .
C2 Fe1 N8 92.5(4) .
N6 Fe1 N8 89.5(3) .
N4 Fe1 N8 89.7(4) .
N1 C1 Fe1 176.0(9) .
N2 C2 Fe1 178.2(11) .
N3 C3 Fe1 177.9(11) .
C1 N1 Mn1 161.4(8) .
C5 N4 N5 106.3(8) .
C5 N4 Fe1 135.6(8) .
N5 N4 Fe1 117.4(6) .
C11 N5 N4 110.1(8) .
C11 N5 B1 131.6(10) .
N4 N5 B1 118.3(9) .
N4 C5 C6 109.6(10) .
N4 C5 C4 124.0(10) .
C6 C5 C4 126.4(9) .
C5 C6 C11 106.1(10) .
C5 C6 C7 131.6(10) .
C11 C6 C7 122.2(11) .
C6 C7 C8 112.4(9) .
C9 C8 C7 111.2(10) .
C10 C9 C8 113.3(10) .
C11 C10 C9 111.1(9) .
N5 C11 C6 107.8(9) .
N5 C11 C10 127.5(10) .
C6 C11 C10 124.6(10) .
C13 N6 N7 106.4(8) .
C13 N6 Fe1 136.4(8) .
N7 N6 Fe1 117.2(6) .
C19 N7 N6 110.7(8) .
C19 N7 B1 129.9(10) .
N6 N7 B1 119.4(8) .
N6 C13 C14 109.1(10) .
N6 C13 C12 123.0(9) .
C14 C13 C12 127.9(10) .
C19 C14 C13 106.7(9) .
C19 C14 C15 125.0(9) .
C13 C14 C15 128.3(11) .
C14 C15 C16 108.7(9) .
C17 C16 C15 112.9(8) .
C16 C17 C18 110.8(8) .
C19 C18 C17 110.3(8) .
N7 C19 C14 107.1(9) .
N7 C19 C18 128.5(10) .
C14 C19 C18 124.4(8) .
C21 N8 N9 109.0(8) .
C21 N8 Fe1 133.9(8) .
N9 N8 Fe1 116.9(6) .
N8 N9 C27 108.2(8) .
N8 N9 B1 119.4(8) .
C27 N9 B1 132.5(9) .
N8 C21 C22 107.3(9) .
N8 C21 C20 126.3(10) .
C22 C21 C20 126.4(10) .
C27 C22 C21 107.8(9) .
C27 C22 C23 121.6(11) .
C21 C22 C23 130.4(11) .
C24B C23 C22 112.0(13) .
C24B C23 C24A 25.4(12) .
C22 C23 C24A 106.6(14) .
C23 C24A C25A 96.6(19) .
C26 C25A C24A 103.3(17) .
C25B C24B C23 126(2) .
C24B C25B C26 117(3) .
C27 C26 C25A 103.3(12) .
C27 C26 C25B 109.8(15) .
C25A C26 C25B 29.4(13) .
C22 C27 N9 107.8(10) .
C22 C27 C26 128.2(10) .
N9 C27 C26 124.0(10) .
C30A C28 C29 114.9(13) .
C30A C28 N10 109.8(14) .
C29 C28 N10 110.9(11) .
C30A C28 C30B 142.6(14) .
C29 C28 C30B 37.7(12) .
N10 C28 C30B 105.6(14) .
C30B C29 C28 98(2) .
C30B C29 N11 124(2) .
C28 C29 N11 109.3(11) .
C29 C30B C28 44.3(14) .
N9 B1 N7 107.1(9) .
N9 B1 N5 107.4(7) .
N7 B1 N5 109.5(9) .
O2 Mn1 O1 95.3(3) .
O2 Mn1 N11 91.2(3) .
O1 Mn1 N11 165.6(3) .
O2 Mn1 N10 175.5(3) .
O1 Mn1 N10 89.1(3) .
N11 Mn1 N10 84.4(3) .
O2 Mn1 N1 92.9(3) .
O1 Mn1 N1 96.8(3) .
N11 Mn1 N1 95.7(4) .
N10 Mn1 N1 87.0(4) .
O2 Mn1 O1 88.1(3) 2_576
O1 Mn1 O1 78.6(3) 2_576
N11 Mn1 O1 88.8(3) 2_576
N10 Mn1 O1 92.3(3) 2_576
N1 Mn1 O1 175.4(3) 2_576
C32 N10 C28 121.9(10) .
C32 N10 Mn1 127.6(7) .
C28 N10 Mn1 110.3(7) .
C40 N11 C29 120.3(9) .
C40 N11 Mn1 128.1(8) .
C29 N11 Mn1 110.7(7) .
C38 O1 Mn1 121.4(6) .
C38 O1 Mn1 119.7(6) 2_576
Mn1 O1 Mn1 101.4(3) 2_576
C46 O2 Mn1 131.2(7) .
N10 C32 C31 122.1(10) .
N10 C32 C33 118.3(9) .
C31 C32 C33 119.6(9) .
C34 C33 C38 117.6(9) .
C34 C33 C32 117.4(9) .
C38 C33 C32 124.7(9) .
C35 C34 C33 121.3(10) .
C34 C35 C36 121.9(9) .
C34 C35 Br1 119.9(8) .
C36 C35 Br1 118.1(8) .
C37 C36 C35 117.3(10) .
C36 C37 C38 122.5(11) .
O1 C38 C37 118.2(9) .
O1 C38 C33 122.3(9) .
C37 C38 C33 119.3(9) .
N11 C40 C41 120.7(10) .
N11 C40 C39 121.4(11) .
C41 C40 C39 117.9(11) .
C42 C41 C46 116.4(11) .
C42 C41 C40 118.8(11) .
C46 C41 C40 124.8(10) .
C43 C42 C41 120.3(11) .
C42 C43 C44 122.2(11) .
C42 C43 Br2 118.5(10) .
C44 C43 Br2 119.3(9) .
C45 C44 C43 118.4(12) .
C44 C45 C46 122.4(12) .
O2 C46 C45 117.9(10) .
O2 C46 C41 121.8(10) .
C45 C46 C41 120.2(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C1 1.908(15) .
Fe1 C3 1.944(14) .
Fe1 C2 1.958(12) .
Fe1 N6 1.997(8) .
Fe1 N4 2.008(8) .
Fe1 N8 2.036(8) .
C1 N1 1.160(13) .
C2 N2 1.140(12) .
C3 N3 1.125(13) .
N1 Mn1 2.161(12) .
N4 C5 1.353(12) .
N4 N5 1.371(11) .
N5 C11 1.313(12) .
N5 B1 1.552(13) .
C4 C5 1.501(14) .
C5 C6 1.356(14) .
C6 C11 1.400(14) .
C6 C7 1.514(15) .
C7 C8 1.545(15) .
C8 C9 1.533(16) .
C9 C10 1.531(14) .
C10 C11 1.462(14) .
N6 C13 1.341(12) .
N6 N7 1.365(11) .
N7 C19 1.348(11) .
N7 B1 1.542(15) .
C12 C13 1.499(14) .
C13 C14 1.399(13) .
C14 C19 1.369(14) .
C14 C15 1.516(13) .
C15 C16 1.539(14) .
C16 C17 1.536(15) .
C17 C18 1.542(13) .
C18 C19 1.455(14) .
N8 C21 1.348(12) .
N8 N9 1.351(11) .
N9 C27 1.371(13) .
N9 B1 1.536(15) .
C20 C21 1.475(15) .
C21 C22 1.390(14) .
C22 C27 1.354(14) .
C22 C23 1.527(16) .
C23 C24B 1.46(2) .
C23 C24A 1.61(3) .
C24A C25A 1.68(4) .
C25A C26 1.57(2) .
C24B C25B 1.41(4) .
C25B C26 1.60(3) .
C26 C27 1.478(15) .
C28 C30A 1.42(2) .
C28 C29 1.435(19) .
C28 N10 1.485(15) .
C28 C30B 2.04(4) .
C29 C30B 1.26(4) .
C29 N11 1.525(15) .
Mn1 O2 1.859(7) .
Mn1 O1 1.908(7) .
Mn1 N11 1.976(9) .
Mn1 N10 2.000(9) .
Mn1 O1 2.438(7) 2_576
N10 C32 1.304(13) .
N11 C40 1.324(14) .
O1 C38 1.354(11) .
O1 Mn1 2.438(7) 2_576
O2 C46 1.316(11) .
C31 C32 1.474(15) .
C32 C33 1.503(14) .
C33 C34 1.398(13) .
C33 C38 1.399(14) .
C34 C35 1.338(14) .
C35 C36 1.388(15) .
C35 Br1 1.908(9) .
C36 C37 1.365(14) .
C37 C38 1.379(14) .
C39 C40 1.522(16) .
C40 C41 1.442(16) .
C41 C42 1.426(15) .
C41 C46 1.426(15) .
C42 C43 1.368(16) .
C43 C44 1.392(16) .
C43 Br2 1.920(11) .
C44 C45 1.345(15) .
C45 C46 1.389(15) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.822 0.822 370.6 66.4
