#------------------------------------------------------------------------------
#$Date: 2018-08-21 13:35:45 +0300 (Tue, 21 Aug 2018) $
#$Revision: 210018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/23/4302386.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_4302386
loop_
_publ_author_name
'Zhang, Daopeng'
'Wang, Hailong'
'Chen, Yuting'
'Ni, Zhong-Hai'
'Tian, Laijin'
'Jiang, Jianzhuang'
_publ_section_title
;
 Rational Design and Assembly of a New Series of Cyanide-Bridged
 FeIII--MnII One-Dimensional Single Chain Complexes:
 Synthesis, Crystal Structures, and Magnetic Properties
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5488
_journal_page_last               5496
_journal_paper_doi               10.1021/ic900483z
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C35 H35 Br2 Cl Fe Mn N11 O7'
_chemical_formula_weight         1027.80
_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                 97.908(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.936(5)
_cell_length_b                   17.341(8)
_cell_length_c                   20.443(9)
_cell_measurement_temperature    273(2)
_cell_volume                     4191(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.1450
_diffrn_reflns_av_sigmaI/netI    0.1927
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20325
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    2.677
_exptl_absorpt_correction_T_max  0.8143
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         7292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.2414
_refine_ls_R_factor_gt           0.0785
_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)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.2142
_reflns_number_gt                2431
_reflns_number_total             7292
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338607
_cod_data_source_file            ic900483z_si_002_6.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302386
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
Fe1 Fe 0.10015(12) 0.31655(7) 1.09970(6) 0.0580(5) Uani 1 1 d . . .
Mn1 Mn 0.09657(13) 0.23844(8) 0.84810(6) 0.0608(5) Uani 1 1 d . . .
Br1 Br -0.38770(16) 0.10642(11) 1.03178(13) 0.1964(10) Uani 1 1 d . . .
Br2 Br -0.47159(13) 0.29328(11) 1.01222(9) 0.1539(8) Uani 1 1 d . . .
Cl1 Cl 0.5373(5) 0.9586(3) 0.2369(3) 0.1603(19) Uani 1 1 d . . .
O1 O 0.0428(8) 0.0902(5) 1.0950(4) 0.119(3) Uani 1 1 d . . .
O2 O -0.1448(7) 0.4752(4) 1.0764(3) 0.088(2) Uani 1 1 d . . .
O3 O 0.4639(13) 0.9503(6) 0.1847(7) 0.249(8) Uani 1 1 d . . .
O4 O 0.5274(11) 1.0301(8) 0.2660(7) 0.218(6) Uani 1 1 d . . .
O5 O 0.5158(15) 0.8973(11) 0.2772(10) 0.327(12) Uani 1 1 d . . .
O6 O 0.6521(18) 0.9484(12) 0.2330(11) 0.341(13) Uani 1 1 d . . .
O7 O 0.6371(18) 0.5484(11) 0.0632(8) 0.425(17) Uani 1 1 d . . .
H7B H 0.5882 0.5263 0.0353 0.510 Uiso 1 1 d R . .
H7A H 0.6704 0.5835 0.0470 0.510 Uiso 1 1 d R . .
N1 N 0.1099(7) 0.2923(4) 0.9504(4) 0.065(2) Uani 1 1 d . . .
N2 N 0.0984(7) 0.1776(4) 0.7495(4) 0.076(3) Uani 1 1 d . . .
N3 N 0.0219(9) 0.2211(5) 1.0957(4) 0.067(2) Uani 1 1 d . . .
N4 N -0.0439(7) 0.3588(5) 1.0827(3) 0.056(2) Uani 1 1 d . . .
N5 N 0.2333(9) 0.2486(5) 1.1202(4) 0.070(2) Uani 1 1 d . . .
N6 N 0.1464(9) 0.4271(4) 1.0955(3) 0.052(2) Uani 1 1 d . . .
N7 N -0.0846(16) 0.2628(13) 0.8216(7) 0.153(6) Uani 1 1 d . . .
N8 N -0.008(2) 0.1436(8) 0.8877(7) 0.138(5) Uani 1 1 d . . .
N9 N 0.2211(14) 0.1393(8) 0.8882(6) 0.143(5) Uani 1 1 d . . .
H5 H 0.2250 0.1046 0.8552 0.172 Uiso 1 1 calc R . .
N10 N 0.2872(15) 0.2903(11) 0.8498(6) 0.159(6) Uani 1 1 d . . .
H6 H 0.3063 0.3194 0.8867 0.191 Uiso 1 1 calc R . .
N11 N 0.065(3) 0.3552(14) 0.7939(7) 0.26(3) Uani 1 1 d . . .
C1 C 0.1124(7) 0.3052(5) 1.0054(5) 0.052(2) Uani 1 1 d . . .
C2 C 0.1011(8) 0.3233(5) 1.1942(5) 0.058(3) Uani 1 1 d . . .
C3 C -0.0941(12) 0.2287(8) 1.0798(5) 0.073(3) Uani 1 1 d . . .
C4 C -0.1309(13) 0.3081(7) 1.0732(5) 0.069(3) Uani 1 1 d . . .
C5 C -0.2407(13) 0.3224(8) 1.0554(5) 0.085(3) Uani 1 1 d . . .
H20 H -0.2640 0.3737 1.0532 0.103 Uiso 1 1 calc R . .
C6 C -0.3201(11) 0.2677(11) 1.0404(6) 0.096(4) Uani 1 1 d . . .
C7 C -0.2851(16) 0.1891(10) 1.0497(7) 0.116(5) Uani 1 1 d . . .
C8 C -0.1716(13) 0.1711(7) 1.0689(6) 0.088(4) Uani 1 1 d . . .
H23 H -0.1490 0.1199 1.0743 0.106 Uiso 1 1 calc R . .
C9 C 0.2049(14) 0.1720(8) 1.1155(5) 0.077(3) Uani 1 1 d . . .
C10 C 0.2847(15) 0.1144(7) 1.1267(6) 0.099(4) Uani 1 1 d . . .
H26 H 0.2639 0.0627 1.1237 0.119 Uiso 1 1 calc R . .
C11 C 0.3959(17) 0.1356(13) 1.1424(7) 0.142(7) Uani 1 1 d . . .
H27 H 0.4516 0.0978 1.1482 0.170 Uiso 1 1 calc R . .
C12 C 0.4266(14) 0.2134(10) 1.1497(7) 0.126(5) Uani 1 1 d . . .
H28 H 0.5013 0.2287 1.1619 0.151 Uiso 1 1 calc R . .
C13 C 0.3417(12) 0.2645(7) 1.1382(5) 0.083(3) Uani 1 1 d . . .
H29 H 0.3610 0.3163 1.1434 0.100 Uiso 1 1 calc R . .
C14 C 0.0837(15) 0.1543(8) 1.1009(5) 0.084(4) Uani 1 1 d . . .
C15 C 0.0557(11) 0.4732(6) 1.0855(4) 0.053(3) Uani 1 1 d . . .
C16 C 0.0696(12) 0.5516(7) 1.0811(4) 0.069(3) Uani 1 1 d . . .
H33 H 0.0060 0.5832 1.0770 0.082 Uiso 1 1 calc R . .
C17 C 0.1714(16) 0.5838(8) 1.0824(5) 0.091(4) Uani 1 1 d . . .
H32 H 0.1792 0.6366 1.0767 0.109 Uiso 1 1 calc R . .
C18 C 0.2647(13) 0.5360(9) 1.0926(6) 0.102(4) Uani 1 1 d . . .
H31 H 0.3376 0.5558 1.0956 0.122 Uiso 1 1 calc R . .
C19 C 0.2461(12) 0.4567(7) 1.0984(5) 0.081(3) Uani 1 1 d . . .
H30 H 0.3083 0.4239 1.1046 0.097 Uiso 1 1 calc R . .
C20 C -0.0546(11) 0.4380(7) 1.0809(4) 0.061(3) Uani 1 1 d . . .
C21 C -0.166(2) 0.2200(19) 0.8385(14) 0.168(11) Uani 1 1 d . . .
C22 C -0.280(2) 0.2304(16) 0.8128(17) 0.272(17) Uani 1 1 d . . .
H4 H -0.3364 0.1939 0.8155 0.326 Uiso 1 1 calc R . .
C23 C -0.299(5) 0.303(4) 0.783(2) 0.39(4) Uani 1 1 d . . .
H5A H -0.3713 0.3223 0.7817 0.466 Uiso 1 1 calc R . .
C24 C -0.224(3) 0.351(3) 0.7537(13) 0.31(3) Uani 1 1 d . . .
H6A H -0.2391 0.3883 0.7213 0.375 Uiso 1 1 calc R . .
C25 C -0.123(2) 0.3262(18) 0.7862(9) 0.167(12) Uani 1 1 d . . .
C26 C -0.117(2) 0.1451(16) 0.8738(11) 0.153(9) Uani 1 1 d . . .
C27 C -0.188(2) 0.0790(15) 0.8981(13) 0.327(18) Uani 1 1 d . . .
H17A H -0.1839 0.0344 0.8707 0.491 Uiso 1 1 calc R . .
H17B H -0.2656 0.0951 0.8956 0.491 Uiso 1 1 calc R . .
H17C H -0.1593 0.0664 0.9430 0.491 Uiso 1 1 calc R . .
C28 C -0.014(4) 0.3790(12) 0.7745(8) 0.158(11) Uani 1 1 d . . .
C29 C -0.068(3) 0.4533(9) 0.7431(6) 0.264(15) Uani 1 1 d . . .
H9A H -0.0166 0.4957 0.7532 0.396 Uiso 1 1 calc R . .
H9B H -0.1370 0.4635 0.7603 0.396 Uiso 1 1 calc R . .
H9C H -0.0830 0.4469 0.6960 0.396 Uiso 1 1 calc R . .
C30 C 0.0505(19) 0.0864(10) 0.9171(8) 0.150(7) Uani 1 1 d . . .
H15A H 0.0461 0.0432 0.8867 0.181 Uiso 1 1 calc R . .
H15B H 0.0149 0.0704 0.9548 0.181 Uiso 1 1 calc R . .
C31 C 0.1709(19) 0.1022(8) 0.9401(6) 0.139(7) Uani 1 1 d . . .
H14A H 0.1776 0.1354 0.9787 0.167 Uiso 1 1 calc R . .
H14B H 0.2102 0.0543 0.9525 0.167 Uiso 1 1 calc R . .
C32 C 0.3253(19) 0.1745(15) 0.9032(10) 0.182(8) Uani 1 1 d . . .
H13A H 0.3832 0.1349 0.9102 0.218 Uiso 1 1 calc R . .
H13B H 0.3266 0.2028 0.9442 0.218 Uiso 1 1 calc R . .
C33 C 0.3533(15) 0.2275(12) 0.8521(10) 0.140(6) Uani 1 1 d . . .
H12A H 0.4321 0.2426 0.8616 0.169 Uiso 1 1 calc R . .
H12B H 0.3424 0.2018 0.8095 0.169 Uiso 1 1 calc R . .
C34 C 0.246(4) 0.3325(12) 0.8026(14) 0.34(3) Uani 1 1 d . . .
H11A H 0.2021 0.2961 0.7737 0.408 Uiso 1 1 calc R . .
H11B H 0.3121 0.3433 0.7810 0.408 Uiso 1 1 calc R . .
C35 C 0.189(4) 0.3939(17) 0.7921(11) 0.34(4) Uani 1 1 d . . .
H10A H 0.1968 0.4165 0.7495 0.411 Uiso 1 1 calc R . .
H10B H 0.2083 0.4317 0.8268 0.411 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'
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'
Cl Cl 0.1484 0.1585 '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
N4 Fe1 N3 84.2(4) . . ?
N4 Fe1 C2 92.4(3) . . ?
N3 Fe1 C2 91.8(3) . . ?
N4 Fe1 C1 92.7(3) . . ?
N3 Fe1 C1 88.5(3) . . ?
C2 Fe1 C1 174.9(4) . . ?
N4 Fe1 N5 166.3(5) . . ?
N3 Fe1 N5 82.3(5) . . ?
C2 Fe1 N5 86.0(3) . . ?
C1 Fe1 N5 89.0(3) . . ?
N4 Fe1 N6 82.4(4) . . ?
N3 Fe1 N6 166.4(5) . . ?
C2 Fe1 N6 91.2(3) . . ?
C1 Fe1 N6 89.7(3) . . ?
N5 Fe1 N6 111.2(5) . . ?
N7 Mn1 N1 95.2(3) . . ?
N7 Mn1 N2 90.0(3) . . ?
N1 Mn1 N2 174.4(3) . . ?
N7 Mn1 N8 69.9(8) . . ?
N1 Mn1 N8 86.7(4) . . ?
N2 Mn1 N8 93.1(4) . . ?
N7 Mn1 N11 67.9(11) . . ?
N1 Mn1 N11 93.8(4) . . ?
N2 Mn1 N11 90.1(4) . . ?
N8 Mn1 N11 137.7(11) . . ?
N7 Mn1 N9 141.5(8) . . ?
N1 Mn1 N9 91.1(3) . . ?
N2 Mn1 N9 83.5(3) . . ?
N8 Mn1 N9 72.6(7) . . ?
N11 Mn1 N9 149.6(11) . . ?
N7 Mn1 N10 144.7(8) . . ?
N1 Mn1 N10 83.6(4) . . ?
N2 Mn1 N10 93.5(4) . . ?
N8 Mn1 N10 144.7(8) . . ?
N11 Mn1 N10 77.0(10) . . ?
N9 Mn1 N10 73.8(6) . . ?
O3 Cl1 O4 111.4(8) . . ?
O3 Cl1 O5 104.2(11) . . ?
O4 Cl1 O5 113.4(13) . . ?
O3 Cl1 O6 119.9(13) . . ?
O4 Cl1 O6 106.3(11) . . ?
O5 Cl1 O6 101.5(13) . . ?
H7A O7 H7B 113.1 . . ?
H7A O7 H7B 113.1 . . ?
H7B O7 H7B 0.0 . . ?
H7A O7 H7A 0.0 . . ?
H7B O7 H7A 113.1 . . ?
H7B O7 H7A 113.1 . . ?
C1 N1 Mn1 166.8(8) . . ?
C2 N2 Mn1 153.2(8) 4_565 . ?
C14 N3 C3 127.6(11) . . ?
C14 N3 Fe1 118.5(10) . . ?
C3 N3 Fe1 113.4(8) . . ?
C4 N4 C20 125.2(10) . . ?
C4 N4 Fe1 116.2(8) . . ?
C20 N4 Fe1 118.5(8) . . ?
C13 N5 C9 116.3(10) . . ?
C13 N5 Fe1 131.5(9) . . ?
C9 N5 Fe1 112.2(9) . . ?
C19 N6 C15 119.4(9) . . ?
C19 N6 Fe1 129.6(8) . . ?
C15 N6 Fe1 110.9(8) . . ?
C21 N7 C25 113(3) . . ?
C21 N7 Mn1 124(2) . . ?
C25 N7 Mn1 122(2) . . ?
C26 N8 C30 125(2) . . ?
C26 N8 Mn1 119.5(16) . . ?
C30 N8 Mn1 114.9(16) . . ?
C32 N9 C31 119.2(17) . . ?
C32 N9 Mn1 105.2(13) . . ?
C31 N9 Mn1 106.1(10) . . ?
C32 N9 H5 108.7 . . ?
C31 N9 H5 108.7 . . ?
Mn1 N9 H5 108.7 . . ?
C34 N10 C33 132(2) . . ?
C34 N10 Mn1 87(2) . . ?
C33 N10 Mn1 104.1(12) . . ?
C34 N10 H6 110.0 . . ?
C33 N10 H6 110.0 . . ?
Mn1 N10 H6 110.0 . . ?
C28 N11 C35 127(4) . . ?
C28 N11 Mn1 127(4) . . ?
C35 N11 Mn1 106(2) . . ?
N1 C1 Fe1 172.0(9) . . ?
N2 C2 Fe1 175.3(9) 4_566 . ?
C8 C3 N3 127.2(13) . . ?
C8 C3 C4 119.6(12) . . ?
N3 C3 C4 113.2(12) . . ?
C5 C4 N4 128.6(12) . . ?
C5 C4 C3 118.4(12) . . ?
N4 C4 C3 112.9(12) . . ?
C4 C5 C6 124.4(13) . . ?
C4 C5 H20 117.8 . . ?
C6 C5 H20 117.8 . . ?
C5 C6 C7 117.3(12) . . ?
C5 C6 Br2 121.5(13) . . ?
C7 C6 Br2 121.2(14) . . ?
C8 C7 C6 120.3(11) . . ?
C8 C7 Br1 117.7(15) . . ?
C6 C7 Br1 121.9(16) . . ?
C3 C8 C7 119.7(13) . . ?
C3 C8 H23 120.1 . . ?
C7 C8 H23 120.1 . . ?
N5 C9 C10 122.1(13) . . ?
N5 C9 C14 116.4(12) . . ?
C10 C9 C14 121.5(14) . . ?
C11 C10 C9 118.0(15) . . ?
C11 C10 H26 121.0 . . ?
C9 C10 H26 121.0 . . ?
C10 C11 C12 120.9(15) . . ?
C10 C11 H27 119.5 . . ?
C12 C11 H27 119.5 . . ?
C13 C12 C11 115.8(16) . . ?
C13 C12 H28 122.1 . . ?
C11 C12 H28 122.1 . . ?
N5 C13 C12 126.7(13) . . ?
N5 C13 H29 116.6 . . ?
C12 C13 H29 116.6 . . ?
O1 C14 N3 124.2(15) . . ?
O1 C14 C9 125.7(13) . . ?
N3 C14 C9 110.2(12) . . ?
N6 C15 C16 119.9(11) . . ?
N6 C15 C20 118.0(10) . . ?
C16 C15 C20 122.0(11) . . ?
C17 C16 C15 122.0(12) . . ?
C17 C16 H33 119.0 . . ?
C15 C16 H33 119.0 . . ?
C16 C17 C18 117.7(13) . . ?
C16 C17 H32 121.2 . . ?
C18 C17 H32 121.2 . . ?
C17 C18 C19 117.9(13) . . ?
C17 C18 H31 121.0 . . ?
C19 C18 H31 121.0 . . ?
N6 C19 C18 122.9(12) . . ?
N6 C19 H30 118.6 . . ?
C18 C19 H30 118.6 . . ?
O2 C20 N4 126.4(11) . . ?
O2 C20 C15 123.8(11) . . ?
N4 C20 C15 109.8(10) . . ?
N7 C21 C22 123(3) . . ?
N7 C21 C26 111(2) . . ?
C22 C21 C26 124(3) . . ?
C21 C22 C23 111(4) . . ?
C21 C22 H4 124.3 . . ?
C23 C22 H4 124.3 . . ?
C22 C23 C24 130(5) . . ?
C22 C23 H5A 115.0 . . ?
C24 C23 H5A 115.0 . . ?
C25 C24 C23 101(4) . . ?
C25 C24 H6A 129.7 . . ?
C23 C24 H6A 129.7 . . ?
N7 C25 C24 136(4) . . ?
N7 C25 C28 109(2) . . ?
C24 C25 C28 115(4) . . ?
N8 C26 C27 120(3) . . ?
N8 C26 C21 115(2) . . ?
C27 C26 C21 125(2) . . ?
C26 C27 H17A 109.5 . . ?
C26 C27 H17B 109.5 . . ?
H17A C27 H17B 109.5 . . ?
C26 C27 H17C 109.5 . . ?
H17A C27 H17C 109.5 . . ?
H17B C27 H17C 109.5 . . ?
N11 C28 C29 142(5) . . ?
N11 C28 C25 114(3) . . ?
C29 C28 C25 104(3) . . ?
C28 C29 H9A 109.5 . . ?
C28 C29 H9B 109.5 . . ?
H9A C29 H9B 109.5 . . ?
C28 C29 H9C 109.5 . . ?
H9A C29 H9C 109.5 . . ?
H9B C29 H9C 109.5 . . ?
N8 C30 C31 116.3(18) . . ?
N8 C30 H15A 108.2 . . ?
C31 C30 H15A 108.2 . . ?
N8 C30 H15B 108.2 . . ?
C31 C30 H15B 108.2 . . ?
H15A C30 H15B 107.4 . . ?
N9 C31 C30 109.5(13) . . ?
N9 C31 H14A 109.8 . . ?
C30 C31 H14A 109.8 . . ?
N9 C31 H14B 109.8 . . ?
C30 C31 H14B 109.8 . . ?
H14A C31 H14B 108.2 . . ?
N9 C32 C33 114(2) . . ?
N9 C32 H13A 108.8 . . ?
C33 C32 H13A 108.8 . . ?
N9 C32 H13B 108.8 . . ?
C33 C32 H13B 108.8 . . ?
H13A C32 H13B 107.7 . . ?
N10 C33 C32 110.1(18) . . ?
N10 C33 H12A 109.6 . . ?
C32 C33 H12A 109.6 . . ?
N10 C33 H12B 109.6 . . ?
C32 C33 H12B 109.6 . . ?
H12A C33 H12B 108.2 . . ?
N10 C34 C35 140(3) . . ?
N10 C34 H11A 102.1 . . ?
C35 C34 H11A 102.1 . . ?
N10 C34 H11B 102.1 . . ?
C35 C34 H11B 102.1 . . ?
H11A C34 H11B 104.8 . . ?
C34 C35 N11 97(2) . . ?
C34 C35 H10A 112.4 . . ?
N11 C35 H10A 112.4 . . ?
C34 C35 H10B 112.4 . . ?
N11 C35 H10B 112.4 . . ?
H10A C35 H10B 109.9 . . ?
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
Fe1 N4 1.858(8) . ?
Fe1 N3 1.898(8) . ?
Fe1 C2 1.934(10) . ?
Fe1 C1 1.964(10) . ?
Fe1 N5 1.976(9) . ?
Fe1 N6 2.000(8) . ?
Mn1 N7 2.197(17) . ?
Mn1 N1 2.276(8) . ?
Mn1 N2 2.278(8) . ?
Mn1 N8 2.283(15) . ?
Mn1 N11 2.31(2) . ?
Mn1 N9 2.346(14) . ?
Mn1 N10 2.443(16) . ?
Br1 C7 1.888(12) . ?
Br2 C6 1.874(12) . ?
Cl1 O3 1.292(11) . ?
Cl1 O4 1.387(11) . ?
Cl1 O5 1.390(14) . ?
Cl1 O6 1.394(18) . ?
O1 C14 1.214(13) . ?
O2 C20 1.247(11) . ?
O7 H7A 0.8205 . ?
O7 H7B 0.8501 . ?
O7 H7B 0.8501 . ?
O7 H7A 0.8205 . ?
N1 C1 1.142(9) . ?
N2 C2 1.134(9) 4_565 ?
N3 C14 1.369(13) . ?
N3 C3 1.384(12) . ?
N4 C4 1.353(13) . ?
N4 C20 1.379(12) . ?
N5 C13 1.324(12) . ?
N5 C9 1.372(13) . ?
N6 C19 1.289(12) . ?
N6 C15 1.338(11) . ?
N7 C21 1.30(2) . ?
N7 C25 1.36(3) . ?
N8 C26 1.290(19) . ?
N8 C30 1.313(18) . ?
N9 C32 1.381(19) . ?
N9 C31 1.440(17) . ?
N9 H5 0.9100 . ?
N10 C34 1.25(3) . ?
N10 C33 1.342(18) . ?
N10 H6 0.9100 . ?
N11 C28 1.05(4) . ?
N11 C35 1.63(5) . ?
C2 N2 1.134(9) 4_566 ?
C3 C8 1.358(14) . ?
C3 C4 1.446(14) . ?
C4 C5 1.335(14) . ?
C5 C6 1.346(16) . ?
C5 H20 0.9300 . ?
C6 C7 1.431(18) . ?
C7 C8 1.393(17) . ?
C8 H23 0.9300 . ?
C9 C10 1.378(15) . ?
C9 C14 1.468(16) . ?
C10 C11 1.372(19) . ?
C10 H26 0.9300 . ?
C11 C12 1.40(2) . ?
C11 H27 0.9300 . ?
C12 C13 1.342(15) . ?
C12 H28 0.9300 . ?
C13 H29 0.9300 . ?
C15 C16 1.375(13) . ?
C15 C20 1.443(13) . ?
C16 C17 1.334(14) . ?
C16 H33 0.9300 . ?
C17 C18 1.381(15) . ?
C17 H32 0.9300 . ?
C18 C19 1.400(15) . ?
C18 H31 0.9300 . ?
C19 H30 0.9300 . ?
C21 C22 1.40(3) . ?
C21 C26 1.56(3) . ?
C22 C23 1.40(6) . ?
C22 H4 0.9300 . ?
C23 C24 1.41(9) . ?
C23 H5A 0.9300 . ?
C24 C25 1.36(4) . ?
C24 H6A 0.9300 . ?
C25 C28 1.63(3) . ?
C26 C27 1.55(3) . ?
C27 H17A 0.9600 . ?
C27 H17B 0.9600 . ?
C27 H17C 0.9600 . ?
C28 C29 1.54(3) . ?
C29 H9A 0.9600 . ?
C29 H9B 0.9600 . ?
C29 H9C 0.9600 . ?
C30 C31 1.48(2) . ?
C30 H15A 0.9700 . ?
C30 H15B 0.9700 . ?
C31 H14A 0.9700 . ?
C31 H14B 0.9700 . ?
C32 C33 1.46(2) . ?
C32 H13A 0.9700 . ?
C32 H13B 0.9700 . ?
C33 H12A 0.9700 . ?
C33 H12B 0.9700 . ?
C34 C35 1.26(6) . ?
C34 H11A 0.9700 . ?
C34 H11B 0.9700 . ?
C35 H10A 0.9700 . ?
C35 H10B 0.9700 . ?
