#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:21:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179106 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/68/4306831.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_4306831
loop_
_publ_author_name
'Wei-Wei Ni'
'Zhong-Hai Ni'
'Ai-Li Cui'
'Xin Liang'
'Hui-Zhong Kou'
_publ_section_title
;
Cyanide-Bridged Mn(III)-Fe(III) Bimetallic Complexes Based on the
Pentacyano(1-methylimidazole)ferrate(III) Building Block: Structure and
Magnetic Characterizations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              22
_journal_page_last               33
_journal_paper_doi               10.1021/ic060575i
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C41 H36 Br4 Fe Mn2 N11 O7'
_chemical_formula_weight         1280.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.2640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4412(6)
_cell_length_b                   18.8460(8)
_cell_length_c                   19.6663(8)
_cell_measurement_temperature    296(2)
_cell_volume                     4868.0(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0891
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28033
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    4.147
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0585
_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)+(0.0483P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                5207
_reflns_number_total             9579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060575i_s1.cif
_cod_data_source_block           3
_cod_database_code               4306831
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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 0.48136(7) 0.04997(5) 0.38079(4) 0.0309(2) Uani 1 1 d . . .
Fe1 Fe 0.34324(7) 0.25356(5) 0.20356(4) 0.0324(2) Uani 1 1 d . . .
Br3 Br 1.01755(6) 0.10548(5) 0.55886(4) 0.0624(2) Uani 1 1 d . . .
Mn2 Mn 0.43476(7) 0.39507(5) 0.43043(5) 0.0355(2) Uani 1 1 d . . .
Br4 Br -0.07477(6) 0.03567(5) 0.27248(4) 0.0665(3) Uani 1 1 d . . .
Br1 Br 0.95555(6) 0.27010(5) 0.43192(5) 0.0772(3) Uani 1 1 d . . .
Br2 Br -0.04588(7) 0.59167(5) 0.40985(4) 0.0749(3) Uani 1 1 d . . .
O1 O 0.3650(3) 0.0513(2) 0.41833(19) 0.0368(10) Uani 1 1 d . . .
O2 O 0.5618(3) 0.0934(2) 0.46030(18) 0.0330(10) Uani 1 1 d . . .
O3 O 0.5658(3) 0.4280(2) 0.4275(2) 0.0387(11) Uani 1 1 d . . .
N8 N 0.5990(4) 0.0399(3) 0.3359(2) 0.0334(12) Uani 1 1 d . . .
N6 N 0.2072(4) 0.2534(3) 0.2281(2) 0.0371(13) Uani 1 1 d . . .
C18 C 0.6924(5) 0.0459(3) 0.3669(3) 0.0383(16) Uani 1 1 d . . .
H18A H 0.7411 0.0339 0.3417 0.046 Uiso 1 1 calc R . .
N11 N 0.3032(4) 0.3513(3) 0.4369(2) 0.0393(13) Uani 1 1 d . . .
N9 N 0.4084(4) -0.0013(3) 0.2970(2) 0.0376(13) Uani 1 1 d . . .
C90 C 0.2694(5) 0.0478(3) 0.3836(3) 0.0328(15) Uani 1 1 d . . .
O2W O 0.4615(4) 0.4148(2) 0.5465(2) 0.0513(13) Uani 1 1 d . . .
O1W O 0.5299(3) -0.0596(2) 0.4261(2) 0.0417(11) Uani 1 1 d . . .
O4 O 0.3768(3) 0.4859(2) 0.4104(2) 0.0448(11) Uani 1 1 d . . .
C30 C 0.2076(5) 0.4610(4) 0.4260(3) 0.0418(17) Uani 1 1 d . . .
C24 C 0.6623(5) 0.0929(3) 0.4794(3) 0.0333(15) Uani 1 1 d . . .
N10 N 0.4845(4) 0.2983(3) 0.4558(2) 0.0373(13) Uani 1 1 d . . .
C40 C 0.6484(5) 0.3908(3) 0.4269(3) 0.0346(15) Uani 1 1 d . . .
C2 C 0.3826(5) 0.3265(4) 0.2732(3) 0.0383(16) Uani 1 1 d . . .
N7 N 0.0637(4) 0.2940(3) 0.2491(3) 0.0501(15) Uani 1 1 d . . .
N2 N 0.4032(4) 0.3651(3) 0.3186(3) 0.0497(16) Uani 1 1 d . . .
N1 N 0.4347(4) 0.1500(3) 0.3214(3) 0.0488(15) Uani 1 1 d . . .
C19 C 0.7283(5) 0.0695(3) 0.4368(3) 0.0344(15) Uani 1 1 d . . .
C1 C 0.3986(5) 0.1870(3) 0.2768(3) 0.0362(15) Uani 1 1 d . . .
C12 C 0.0651(5) 0.0394(4) 0.3177(3) 0.0399(16) Uani 1 1 d . . .
C8 C 0.1483(5) 0.3084(4) 0.2285(3) 0.0493(18) Uani 1 1 d . . .
H8A H 0.1647 0.3537 0.2154 0.059 Uiso 1 1 calc R . .
C35 C 0.6556(5) 0.3170(3) 0.4389(3) 0.0403(16) Uani 1 1 d . . .
C22 C 0.8098(5) 0.1249(4) 0.5689(3) 0.0444(17) Uani 1 1 d . . .
H22A H 0.8366 0.1444 0.6124 0.053 Uiso 1 1 calc R . .
C4 C 0.4730(6) 0.2585(4) 0.1773(3) 0.056(2) Uani 1 1 d . . .
C14 C 0.2397(5) 0.0179(3) 0.3161(3) 0.0345(15) Uani 1 1 d . . .
C39 C 0.7338(5) 0.4270(4) 0.4149(3) 0.0408(16) Uani 1 1 d . . .
H39A H 0.7300 0.4755 0.4064 0.049 Uiso 1 1 calc R . .
N4 N 0.5494(6) 0.2633(5) 0.1597(4) 0.091(3) Uani 1 1 d . . .
C27 C 0.1630(6) 0.6042(4) 0.4001(3) 0.054(2) Uani 1 1 d . . .
H27A H 0.1484 0.6520 0.3919 0.065 Uiso 1 1 calc R . .
C36 C 0.7473(5) 0.2828(4) 0.4399(3) 0.0509(19) Uani 1 1 d . . .
H36A H 0.7520 0.2343 0.4486 0.061 Uiso 1 1 calc R . .
C25 C 0.2843(5) 0.5074(3) 0.4122(3) 0.0400(16) Uani 1 1 d . . .
C20 C 0.8345(5) 0.0734(3) 0.4626(3) 0.0428(17) Uani 1 1 d . . .
H20A H 0.8783 0.0574 0.4351 0.051 Uiso 1 1 calc R . .
C31 C 0.2218(6) 0.3852(4) 0.4367(3) 0.0485(18) Uani 1 1 d . . .
H31A H 0.1663 0.3592 0.4440 0.058 Uiso 1 1 calc R . .
C10 C 0.1932(5) 0.0712(4) 0.4171(3) 0.0420(17) Uani 1 1 d . . .
H10A H 0.2109 0.0893 0.4621 0.050 Uiso 1 1 calc R . .
C38 C 0.8238(5) 0.3914(4) 0.4155(3) 0.0475(18) Uani 1 1 d . . .
H38A H 0.8798 0.4162 0.4072 0.057 Uiso 1 1 calc R . .
C23 C 0.7071(5) 0.1201(3) 0.5453(3) 0.0401(16) Uani 1 1 d . . .
H23A H 0.6648 0.1356 0.5740 0.048 Uiso 1 1 calc R . .
C6 C 0.1544(7) 0.1993(4) 0.2487(5) 0.077(3) Uani 1 1 d . . .
H6A H 0.1749 0.1521 0.2524 0.093 Uiso 1 1 calc R . .
C17 C 0.5695(5) 0.0181(4) 0.2626(3) 0.0485(19) Uani 1 1 d . . .
H17A H 0.6260 -0.0053 0.2482 0.058 Uiso 1 1 calc R . .
H17B H 0.5498 0.0591 0.2330 0.058 Uiso 1 1 calc R . .
C21 C 0.8740(5) 0.1001(4) 0.5270(3) 0.0458(18) Uani 1 1 d . . .
C15 C 0.3125(5) -0.0080(4) 0.2779(3) 0.0437(17) Uani 1 1 d . . .
H15A H 0.2875 -0.0314 0.2361 0.052 Uiso 1 1 calc R . .
C13 C 0.1371(5) 0.0147(3) 0.2841(3) 0.0387(16) Uani 1 1 d . . .
H13A H 0.1175 -0.0042 0.2396 0.046 Uiso 1 1 calc R . .
N3 N 0.2900(5) 0.1235(4) 0.1067(3) 0.070(2) Uani 1 1 d . . .
C11 C 0.0925(5) 0.0677(4) 0.3840(3) 0.0488(18) Uani 1 1 d . . .
H11A H 0.0426 0.0843 0.4062 0.059 Uiso 1 1 calc R . .
C34 C 0.5731(6) 0.2749(4) 0.4547(3) 0.0468(18) Uani 1 1 d . . .
H34A H 0.5857 0.2271 0.4647 0.056 Uiso 1 1 calc R . .
C28 C 0.0873(6) 0.5578(5) 0.4131(4) 0.056(2) Uani 1 1 d . . .
C5 C 0.3011(5) 0.3254(4) 0.1328(3) 0.0390(16) Uani 1 1 d . . .
C37 C 0.8312(5) 0.3185(4) 0.4285(4) 0.0495(18) Uani 1 1 d . . .
C3 C 0.3082(5) 0.1737(4) 0.1413(3) 0.0449(17) Uani 1 1 d . . .
N5 N 0.2799(5) 0.3699(4) 0.0930(3) 0.0623(18) Uani 1 1 d . . .
C26 C 0.2583(5) 0.5788(4) 0.3997(3) 0.0446(17) Uani 1 1 d . . .
H26A H 0.3075 0.6101 0.3908 0.054 Uiso 1 1 calc R . .
C33 C 0.4098(5) 0.2527(3) 0.4798(3) 0.0454(17) Uani 1 1 d . . .
H33A H 0.4156 0.2586 0.5295 0.054 Uiso 1 1 calc R . .
H33B H 0.4225 0.2033 0.4707 0.054 Uiso 1 1 calc R . .
C16 C 0.4799(5) -0.0329(4) 0.2572(3) 0.053(2) Uani 1 1 d . . .
H16A H 0.4461 -0.0393 0.2088 0.063 Uiso 1 1 calc R . .
H16B H 0.5035 -0.0787 0.2764 0.063 Uiso 1 1 calc R . .
C32 C 0.3059(5) 0.2734(3) 0.4417(4) 0.0538(19) Uani 1 1 d . . .
H32A H 0.2913 0.2526 0.3955 0.065 Uiso 1 1 calc R . .
H32B H 0.2552 0.2568 0.4665 0.065 Uiso 1 1 calc R . .
C29 C 0.1103(6) 0.4890(4) 0.4263(3) 0.0531(19) Uani 1 1 d . . .
H29A H 0.0603 0.4588 0.4359 0.064 Uiso 1 1 calc R . .
C7 C 0.0679(6) 0.2247(5) 0.2627(5) 0.077(3) Uani 1 1 d . . .
H7A H 0.0193 0.1985 0.2792 0.093 Uiso 1 1 calc R . .
C9 C -0.0166(6) 0.3429(5) 0.2561(4) 0.081(3) Uani 1 1 d . . .
H9A H -0.0004 0.3894 0.2417 0.122 Uiso 1 1 calc R . .
H9B H -0.0228 0.3445 0.3039 0.122 Uiso 1 1 calc R . .
H9C H -0.0797 0.3274 0.2275 0.122 Uiso 1 1 calc R . .
O3W O 0.7530(9) 0.2145(10) 0.2544(8) 0.128(6) Uani 0.50 1 d P . .
O4W O 0.7575(7) 0.2526(6) 0.2033(6) 0.071(4) Uani 0.50 1 d P . .
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'
Fe Fe 0.3463 0.8444 '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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 92.68(17) . . ?
O1 Mn1 N8 174.23(19) . . ?
O2 Mn1 N8 92.32(18) . . ?
O1 Mn1 N9 91.58(19) . . ?
O2 Mn1 N9 174.5(2) . . ?
N8 Mn1 N9 83.3(2) . . ?
O1 Mn1 N1 91.70(19) . . ?
O2 Mn1 N1 96.62(19) . . ?
N8 Mn1 N1 90.6(2) . . ?
N9 Mn1 N1 86.7(2) . . ?
O1 Mn1 O1W 92.97(16) . . ?
O2 Mn1 O1W 90.17(16) . . ?
N8 Mn1 O1W 84.16(18) . . ?
N9 Mn1 O1W 86.18(18) . . ?
N1 Mn1 O1W 171.57(17) . . ?
C4 Fe1 C2 91.7(3) . . ?
C4 Fe1 C3 88.9(3) . . ?
C2 Fe1 C3 174.2(3) . . ?
C4 Fe1 C1 90.2(3) . . ?
C2 Fe1 C1 86.0(3) . . ?
C3 Fe1 C1 88.3(3) . . ?
C4 Fe1 C5 85.2(3) . . ?
C2 Fe1 C5 90.4(3) . . ?
C3 Fe1 C5 95.4(3) . . ?
C1 Fe1 C5 174.1(3) . . ?
C4 Fe1 N6 177.0(3) . . ?
C2 Fe1 N6 87.5(2) . . ?
C3 Fe1 N6 92.3(2) . . ?
C1 Fe1 N6 92.7(2) . . ?
C5 Fe1 N6 91.8(2) . . ?
O3 Mn2 O4 92.45(19) . . ?
O3 Mn2 N10 92.5(2) . . ?
O4 Mn2 N10 174.5(2) . . ?
O3 Mn2 N11 174.3(2) . . ?
O4 Mn2 N11 93.2(2) . . ?
N10 Mn2 N11 81.8(2) . . ?
O3 Mn2 N2 92.11(19) . . ?
O4 Mn2 N2 92.3(2) . . ?
N10 Mn2 N2 89.9(2) . . ?
N11 Mn2 N2 88.4(2) . . ?
O3 Mn2 O2W 91.59(17) . . ?
O4 Mn2 O2W 91.81(17) . . ?
N10 Mn2 O2W 85.67(18) . . ?
N11 Mn2 O2W 87.48(18) . . ?
N2 Mn2 O2W 174.33(18) . . ?
C90 O1 Mn1 126.8(4) . . ?
C24 O2 Mn1 127.1(4) . . ?
C40 O3 Mn2 128.5(4) . . ?
C18 N8 C17 121.7(5) . . ?
C18 N8 Mn1 125.1(4) . . ?
C17 N8 Mn1 113.0(4) . . ?
C8 N6 C6 103.9(6) . . ?
C8 N6 Fe1 126.1(5) . . ?
C6 N6 Fe1 129.9(5) . . ?
N8 C18 C19 125.8(6) . . ?
N8 C18 H18A 117.1 . . ?
C19 C18 H18A 117.1 . . ?
C31 N11 C32 120.8(6) . . ?
C31 N11 Mn2 125.0(5) . . ?
C32 N11 Mn2 114.2(4) . . ?
C15 N9 C16 122.2(5) . . ?
C15 N9 Mn1 125.9(4) . . ?
C16 N9 Mn1 111.9(4) . . ?
O1 C90 C10 117.8(5) . . ?
O1 C90 C14 123.6(5) . . ?
C10 C90 C14 118.4(6) . . ?
C25 O4 Mn2 128.7(4) . . ?
C29 C30 C25 118.8(7) . . ?
C29 C30 C31 117.4(7) . . ?
C25 C30 C31 123.7(6) . . ?
O2 C24 C23 118.2(5) . . ?
O2 C24 C19 124.4(5) . . ?
C23 C24 C19 117.4(6) . . ?
C34 N10 C33 120.4(6) . . ?
C34 N10 Mn2 125.8(5) . . ?
C33 N10 Mn2 113.8(4) . . ?
O3 C40 C39 117.8(6) . . ?
O3 C40 C35 123.4(6) . . ?
C39 C40 C35 118.7(6) . . ?
N2 C2 Fe1 173.5(6) . . ?
C8 N7 C7 105.3(6) . . ?
C8 N7 C9 127.4(7) . . ?
C7 N7 C9 127.3(7) . . ?
C2 N2 Mn2 154.3(5) . . ?
C1 N1 Mn1 160.0(5) . . ?
C20 C19 C24 119.0(6) . . ?
C20 C19 C18 118.2(6) . . ?
C24 C19 C18 122.7(6) . . ?
N1 C1 Fe1 176.7(6) . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 Br4 119.6(5) . . ?
C11 C12 Br4 119.6(5) . . ?
N6 C8 N7 113.7(6) . . ?
N6 C8 H8A 123.2 . . ?
N7 C8 H8A 123.2 . . ?
C36 C35 C40 119.3(6) . . ?
C36 C35 C34 117.4(6) . . ?
C40 C35 C34 123.2(6) . . ?
C23 C22 C21 119.0(6) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
N4 C4 Fe1 177.4(7) . . ?
C13 C14 C90 119.7(6) . . ?
C13 C14 C15 117.9(6) . . ?
C90 C14 C15 122.4(6) . . ?
C38 C39 C40 120.7(7) . . ?
C38 C39 H39A 119.6 . . ?
C40 C39 H39A 119.6 . . ?
C26 C27 C28 119.9(7) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C37 C36 C35 121.9(7) . . ?
C37 C36 H36A 119.0 . . ?
C35 C36 H36A 119.0 . . ?
O4 C25 C26 119.7(6) . . ?
O4 C25 C30 122.9(6) . . ?
C26 C25 C30 117.4(7) . . ?
C21 C20 C19 121.2(6) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
N11 C31 C30 125.8(7) . . ?
N11 C31 H31A 117.1 . . ?
C30 C31 H31A 117.1 . . ?
C11 C10 C90 120.4(6) . . ?
C11 C10 H10A 119.8 . . ?
C90 C10 H10A 119.8 . . ?
C39 C38 C37 120.5(7) . . ?
C39 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C22 C23 C24 123.0(6) . . ?
C22 C23 H23A 118.5 . . ?
C24 C23 H23A 118.5 . . ?
C7 C6 N6 109.0(7) . . ?
C7 C6 H6A 125.5 . . ?
N6 C6 H6A 125.5 . . ?
N8 C17 C16 106.8(5) . . ?
N8 C17 H17A 110.4 . . ?
C16 C17 H17A 110.4 . . ?
N8 C17 H17B 110.4 . . ?
C16 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C20 C21 C22 120.4(6) . . ?
C20 C21 Br3 119.6(5) . . ?
C22 C21 Br3 120.0(5) . . ?
N9 C15 C14 124.8(6) . . ?
N9 C15 H15A 117.6 . . ?
C14 C15 H15A 117.6 . . ?
C12 C13 C14 120.3(6) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C10 C11 C12 120.3(6) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
N10 C34 C35 125.0(6) . . ?
N10 C34 H34A 117.5 . . ?
C35 C34 H34A 117.5 . . ?
C29 C28 C27 119.3(7) . . ?
C29 C28 Br2 120.6(6) . . ?
C27 C28 Br2 120.1(6) . . ?
N5 C5 Fe1 176.5(6) . . ?
C36 C37 C38 118.9(7) . . ?
C36 C37 Br1 120.6(6) . . ?
C38 C37 Br1 120.5(6) . . ?
N3 C3 Fe1 176.4(7) . . ?
C27 C26 C25 122.3(7) . . ?
C27 C26 H26A 118.8 . . ?
C25 C26 H26A 118.8 . . ?
N10 C33 C32 108.4(5) . . ?
N10 C33 H33A 110.0 . . ?
C32 C33 H33A 110.0 . . ?
N10 C33 H33B 110.0 . . ?
C32 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
N9 C16 C17 107.5(5) . . ?
N9 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
N9 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
N11 C32 C33 107.5(5) . . ?
N11 C32 H32A 110.2 . . ?
C33 C32 H32A 110.2 . . ?
N11 C32 H32B 110.2 . . ?
C33 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
C28 C29 C30 122.3(7) . . ?
C28 C29 H29A 118.9 . . ?
C30 C29 H29A 118.9 . . ?
N7 C7 C6 108.0(7) . . ?
N7 C7 H7A 126.0 . . ?
C6 C7 H7A 126.0 . . ?
N7 C9 H9A 109.5 . . ?
N7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
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
Mn1 O1 1.866(4) . ?
Mn1 O2 1.888(4) . ?
Mn1 N8 1.977(5) . ?
Mn1 N9 1.981(5) . ?
Mn1 N1 2.236(6) . ?
Mn1 O1W 2.289(4) . ?
Fe1 C4 1.924(8) . ?
Fe1 C2 1.933(7) . ?
Fe1 C3 1.935(8) . ?
Fe1 C1 1.936(7) . ?
Fe1 C5 1.938(7) . ?
Fe1 N6 1.988(5) . ?
Br3 C21 1.901(6) . ?
Mn2 O3 1.880(4) . ?
Mn2 O4 1.887(4) . ?
Mn2 N10 1.969(5) . ?
Mn2 N11 1.979(5) . ?
Mn2 N2 2.222(6) . ?
Mn2 O2W 2.266(4) . ?
Br4 C12 1.902(6) . ?
Br1 C37 1.893(7) . ?
Br2 C28 1.889(7) . ?
O1 C90 1.322(7) . ?
O2 C24 1.323(7) . ?
O3 C40 1.315(7) . ?
N8 C18 1.279(7) . ?
N8 C17 1.469(7) . ?
N6 C8 1.306(8) . ?
N6 C6 1.352(8) . ?
C18 C19 1.427(8) . ?
C18 H18A 0.9300 . ?
N11 C31 1.266(8) . ?
N11 C32 1.471(8) . ?
N9 C15 1.270(7) . ?
N9 C16 1.486(8) . ?
C90 C10 1.404(8) . ?
C90 C14 1.418(8) . ?
O4 C25 1.315(7) . ?
C30 C29 1.411(9) . ?
C30 C25 1.422(9) . ?
C30 C31 1.451(9) . ?
C24 C23 1.404(8) . ?
C24 C19 1.415(8) . ?
N10 C34 1.274(8) . ?
N10 C33 1.474(8) . ?
C40 C39 1.397(8) . ?
C40 C35 1.412(8) . ?
C2 N2 1.139(7) . ?
N7 C8 1.315(8) . ?
N7 C7 1.332(9) . ?
N7 C9 1.449(9) . ?
N1 C1 1.145(7) . ?
C19 C20 1.412(8) . ?
C12 C13 1.364(8) . ?
C12 C11 1.385(8) . ?
C8 H8A 0.9300 . ?
C35 C36 1.387(9) . ?
C35 C34 1.450(9) . ?
C22 C23 1.362(8) . ?
C22 C21 1.394(9) . ?
C22 H22A 0.9300 . ?
C4 N4 1.155(9) . ?
C14 C13 1.390(8) . ?
C14 C15 1.441(8) . ?
C39 C38 1.380(9) . ?
C39 H39A 0.9300 . ?
C27 C26 1.369(9) . ?
C27 C28 1.406(10) . ?
C27 H27A 0.9300 . ?
C36 C37 1.372(9) . ?
C36 H36A 0.9300 . ?
C25 C26 1.398(9) . ?
C20 C21 1.362(8) . ?
C20 H20A 0.9300 . ?
C31 H31A 0.9300 . ?
C10 C11 1.373(8) . ?
C10 H10A 0.9300 . ?
C38 C37 1.398(9) . ?
C38 H38A 0.9300 . ?
C23 H23A 0.9300 . ?
C6 C7 1.339(10) . ?
C6 H6A 0.9300 . ?
C17 C16 1.526(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C15 H15A 0.9300 . ?
C13 H13A 0.9300 . ?
N3 C3 1.160(8) . ?
C11 H11A 0.9300 . ?
C34 H34A 0.9300 . ?
C28 C29 1.345(10) . ?
C5 N5 1.140(7) . ?
C26 H26A 0.9300 . ?
C33 C32 1.490(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C29 H29A 0.9300 . ?
C7 H7A 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
O3W O4W 1.248(17) . ?
