#------------------------------------------------------------------------------
#$Date: 2018-08-21 13:35:45 +0300 (Tue, 21 Aug 2018) $
#$Revision: 210018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/23/4302384.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_4302384
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 H36 Cl2 Fe Mn N11 O7'
_chemical_formula_weight         904.44
_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                 99.453(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.453(3)
_cell_length_b                   17.850(4)
_cell_length_c                   20.519(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4137.9(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13537
_diffrn_reflns_theta_full        20.91
_diffrn_reflns_theta_max         20.91
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.8838
_exptl_absorpt_correction_T_min  0.8295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         4348
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0786
_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)+(0.1306P)²+3.7581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2477
_reflns_number_gt                2499
_reflns_number_total             4348
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338605
_cod_data_source_file            ic900483z_si_002_4.cif
_cod_data_source_block           4
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4137.7(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302384
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 0.58807(13) 0.69277(7) 1.09690(6) 0.0653(6) Uani 1 1 d . . .
Mn1 Mn 0.60445(14) 0.75573(8) 0.84658(6) 0.0684(6) Uani 1 1 d . . .
Cl1 Cl 0.1198(4) 0.9289(3) 1.0279(3) 0.200(2) Uani 1 1 d . . .
Cl2 Cl 0.0430(5) 0.0451(3) 0.2293(3) 0.1569(17) Uani 1 1 d . . .
O1 O 0.5667(8) 0.9174(5) 1.0949(4) 0.120(3) Uani 1 1 d . . .
O2 O 0.3057(10) 0.5591(6) 1.0750(5) 0.142(4) Uani 1 1 d . . .
O3 O 0.025(2) 0.1059(11) 0.2611(12) 0.380(16) Uani 1 1 d . . .
O4 O -0.0424(18) 0.0452(10) 0.1787(12) 0.358(15) Uani 1 1 d . . .
O5 O 0.1568(17) 0.0454(16) 0.2156(14) 0.406(19) Uani 1 1 d . . .
O6 O 0.0342(15) -0.0217(9) 0.2625(8) 0.257(8) Uani 1 1 d . . .
O7 O 0.076(2) 0.434(3) 0.044(2) 1.21(8) Uani 1 1 d D . .
H7A H 0.1481 0.4319 0.0426 1.447 Uiso 1 1 d RD . .
H7B H 0.0545 0.3949 0.0642 1.447 Uiso 1 1 d RD . .
N1 N 0.6105(7) 0.7051(4) 0.9489(4) 0.066(2) Uani 1 1 d . . .
N2 N 0.5997(9) 0.8120(5) 0.7489(4) 0.090(3) Uani 1 1 d . . .
N3 N 0.4290(9) 0.6623(7) 1.0782(4) 0.083(3) Uani 1 1 d . . .
N4 N 0.5206(11) 0.7901(5) 1.0915(4) 0.077(2) Uani 1 1 d . . .
N5 N 0.6197(12) 0.5834(5) 1.0952(4) 0.077(3) Uani 1 1 d . . .
N6 N 0.7415(10) 0.7520(5) 1.1174(4) 0.073(2) Uani 1 1 d . . .
N7 N 0.4110(13) 0.7325(10) 0.8174(6) 0.122(4) Uani 1 1 d . . .
N8 N 0.5012(16) 0.8507(7) 0.8842(6) 0.118(4) Uani 1 1 d . . .
N9 N 0.7402(13) 0.8464(7) 0.8897(6) 0.120(4) Uani 1 1 d . . .
H9 H 0.7481 0.8781 0.8560 0.144 Uiso 1 1 calc R . .
N10 N 0.7925(14) 0.7024(9) 0.8510(7) 0.138(5) Uani 1 1 d . . .
H10 H 0.8040 0.6724 0.8874 0.166 Uiso 1 1 calc R . .
N11 N 0.574(2) 0.6389(8) 0.7916(6) 0.142(6) Uani 1 1 d . . .
C1 C 0.6056(8) 0.6970(5) 1.0034(5) 0.059(3) Uani 1 1 d . . .
C2 C 0.5953(9) 0.6861(5) 1.1930(5) 0.070(3) Uani 1 1 d . . .
C3 C 0.4023(14) 0.7912(8) 1.0749(6) 0.087(3) Uani 1 1 d . . .
C4 C 0.3479(14) 0.7222(9) 1.0667(6) 0.092(4) Uani 1 1 d . . .
C5 C 0.2239(18) 0.7168(11) 1.0468(7) 0.132(5) Uani 1 1 d . . .
H7 H 0.1878 0.6700 1.0420 0.158 Uiso 1 1 calc R . .
C6 C 0.1559(16) 0.7813(11) 1.0345(8) 0.141(6) Uani 1 1 d . . .
H6 H 0.0747 0.7786 1.0200 0.169 Uiso 1 1 calc R . .
C7 C 0.2117(18) 0.8485(10) 1.0442(9) 0.135(5) Uani 1 1 d . . .
C8 C 0.3279(15) 0.8578(8) 1.0637(7) 0.111(4) Uani 1 1 d . . .
H4 H 0.3606 0.9054 1.0700 0.133 Uiso 1 1 calc R . .
C9 C 0.4068(16) 0.5897(10) 1.0798(6) 0.102(4) Uani 1 1 d . . .
C10 C 0.5156(17) 0.5437(7) 1.0861(5) 0.089(4) Uani 1 1 d . . .
C11 C 0.5112(18) 0.4680(9) 1.0797(5) 0.117(5) Uani 1 1 d . . .
H11 H 0.4398 0.4421 1.0744 0.140 Uiso 1 1 calc R . .
C12 C 0.618(2) 0.4312(8) 1.0816(6) 0.114(6) Uani 1 1 d . . .
H12 H 0.6181 0.3795 1.0763 0.137 Uiso 1 1 calc R . .
C13 C 0.7264(15) 0.4687(8) 1.0912(6) 0.108(4) Uani 1 1 d . . .
H13 H 0.7981 0.4437 1.0930 0.129 Uiso 1 1 calc R . .
C14 C 0.7199(16) 0.5486(7) 1.0980(5) 0.102(4) Uani 1 1 d . . .
H14 H 0.7896 0.5762 1.1047 0.123 Uiso 1 1 calc R . .
C15 C 0.8475(14) 0.7288(8) 1.1332(6) 0.094(4) Uani 1 1 d . . .
H20 H 0.8605 0.6775 1.1376 0.113 Uiso 1 1 calc R . .
C16 C 0.9454(13) 0.7767(10) 1.1441(7) 0.116(4) Uani 1 1 d . . .
H19 H 1.0217 0.7577 1.1552 0.140 Uiso 1 1 calc R . .
C17 C 0.9261(16) 0.8526(9) 1.1381(7) 0.121(5) Uani 1 1 d . . .
H18 H 0.9894 0.8858 1.1433 0.145 Uiso 1 1 calc R . .
C18 C 0.8123(14) 0.8785(7) 1.1244(5) 0.093(4) Uani 1 1 d . . .
H17 H 0.7964 0.9296 1.1219 0.111 Uiso 1 1 calc R . .
C19 C 0.7205(13) 0.8259(7) 1.1140(5) 0.078(3) Uani 1 1 d . . .
C20 C 0.5944(13) 0.8500(7) 1.0986(5) 0.080(3) Uani 1 1 d . . .
C21 C 0.372(2) 0.6700(12) 0.7836(7) 0.121(6) Uani 1 1 d . . .
C22 C 0.265(3) 0.647(2) 0.7638(12) 0.28(3) Uani 1 1 d . . .
H22 H 0.2483 0.6020 0.7414 0.334 Uiso 1 1 calc R . .
C23 C 0.175(3) 0.697(3) 0.779(2) 0.28(2) Uani 1 1 d . . .
H23 H 0.0958 0.6851 0.7669 0.336 Uiso 1 1 calc R . .
C24 C 0.210(2) 0.7695(17) 0.8167(14) 0.212(11) Uani 1 1 d . . .
H24 H 0.1551 0.8036 0.8274 0.254 Uiso 1 1 calc R . .
C25 C 0.339(2) 0.7813(13) 0.8344(9) 0.134(7) Uani 1 1 d . . .
C26 C 0.387(2) 0.8519(11) 0.8706(9) 0.136(6) Uani 1 1 d . . .
C27 C 0.308(2) 0.9086(11) 0.8880(11) 0.243(11) Uani 1 1 d . . .
H27A H 0.3514 0.9534 0.9015 0.364 Uiso 1 1 calc R . .
H27B H 0.2703 0.8908 0.9237 0.364 Uiso 1 1 calc R . .
H27C H 0.2482 0.9193 0.8504 0.364 Uiso 1 1 calc R . .
C28 C 0.562(2) 0.9130(9) 0.9140(8) 0.140(6) Uani 1 1 d . . .
H28A H 0.5247 0.9303 0.9506 0.168 Uiso 1 1 calc R . .
H28B H 0.5597 0.9535 0.8823 0.168 Uiso 1 1 calc R . .
C29 C 0.6869(19) 0.8901(9) 0.9385(7) 0.134(6) Uani 1 1 d . . .
H29A H 0.7342 0.9347 0.9501 0.161 Uiso 1 1 calc R . .
H29B H 0.6893 0.8604 0.9783 0.161 Uiso 1 1 calc R . .
C30 C 0.852(2) 0.8177(14) 0.9129(10) 0.175(8) Uani 1 1 d . . .
H30A H 0.8539 0.7951 0.9561 0.209 Uiso 1 1 calc R . .
H30B H 0.9109 0.8572 0.9165 0.209 Uiso 1 1 calc R . .
C31 C 0.8753(17) 0.7599(14) 0.8636(12) 0.170(8) Uani 1 1 d . . .
H31A H 0.8800 0.7852 0.8222 0.205 Uiso 1 1 calc R . .
H31B H 0.9522 0.7378 0.8790 0.205 Uiso 1 1 calc R . .
C32 C 0.794(2) 0.6565(13) 0.7983(12) 0.204(10) Uani 1 1 d . . .
H32A H 0.8656 0.6269 0.8048 0.245 Uiso 1 1 calc R . .
H32B H 0.7920 0.6863 0.7586 0.245 Uiso 1 1 calc R . .
C33 C 0.682(2) 0.6026(10) 0.7896(8) 0.146(6) Uani 1 1 d . . .
H33A H 0.6771 0.5767 0.7477 0.176 Uiso 1 1 calc R . .
H33B H 0.6946 0.5651 0.8243 0.176 Uiso 1 1 calc R . .
C34 C 0.469(3) 0.6274(17) 0.7757(9) 0.175(12) Uani 1 1 d . . .
C35 C 0.450(2) 0.5405(9) 0.7411(7) 0.253(14) Uani 1 1 d . . .
H35A H 0.4301 0.5452 0.6940 0.380 Uiso 1 1 calc R . .
H35B H 0.3865 0.5153 0.7577 0.380 Uiso 1 1 calc R . .
H35C H 0.5213 0.5122 0.7523 0.380 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'
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
N3 Fe1 N4 83.2(5) . . ?
N3 Fe1 C1 93.6(4) . . ?
N4 Fe1 C1 90.8(3) . . ?
N3 Fe1 C2 93.8(4) . . ?
N4 Fe1 C2 93.6(4) . . ?
C1 Fe1 C2 171.7(4) . . ?
N3 Fe1 N5 83.5(5) . . ?
N4 Fe1 N5 166.5(5) . . ?
C1 Fe1 N5 88.4(3) . . ?
C2 Fe1 N5 88.9(3) . . ?
N3 Fe1 N6 165.4(5) . . ?
N4 Fe1 N6 82.3(5) . . ?
C1 Fe1 N6 87.6(3) . . ?
C2 Fe1 N6 86.1(4) . . ?
N5 Fe1 N6 111.1(5) . . ?
N2 Mn1 N7 88.0(4) . . ?
N2 Mn1 N8 91.8(3) . . ?
N7 Mn1 N8 71.4(7) . . ?
N2 Mn1 N1 176.7(3) . . ?
N7 Mn1 N1 93.0(3) . . ?
N8 Mn1 N1 85.5(3) . . ?
N2 Mn1 N9 86.8(3) . . ?
N7 Mn1 N9 143.6(7) . . ?
N8 Mn1 N9 72.7(6) . . ?
N1 Mn1 N9 90.5(3) . . ?
N2 Mn1 N10 96.0(4) . . ?
N7 Mn1 N10 143.0(7) . . ?
N8 Mn1 N10 144.7(7) . . ?
N1 Mn1 N10 85.1(3) . . ?
N9 Mn1 N10 73.4(6) . . ?
N2 Mn1 N11 89.3(3) . . ?
N7 Mn1 N11 69.4(7) . . ?
N8 Mn1 N11 140.8(8) . . ?
N1 Mn1 N11 94.0(3) . . ?
N9 Mn1 N11 146.4(8) . . ?
N10 Mn1 N11 73.8(7) . . ?
O3 Cl2 O4 103.7(14) . . ?
O3 Cl2 O5 109.6(18) . . ?
O4 Cl2 O5 116.7(19) . . ?
O3 Cl2 O6 116.1(15) . . ?
O4 Cl2 O6 106.7(13) . . ?
O5 Cl2 O6 104.5(12) . . ?
H7B O7 H7A 109.8 . . ?
H7B O7 H7B 0.0 . . ?
H7A O7 H7B 109.8 . . ?
C1 N1 Mn1 163.3(7) . . ?
C2 N2 Mn1 155.0(8) 4_575 . ?
C9 N3 C4 128.5(13) . . ?
C9 N3 Fe1 117.5(11) . . ?
C4 N3 Fe1 113.9(9) . . ?
C3 N4 C20 127.0(11) . . ?
C3 N4 Fe1 114.4(9) . . ?
C20 N4 Fe1 118.4(9) . . ?
C14 N5 C10 120.0(12) . . ?
C14 N5 Fe1 129.2(9) . . ?
C10 N5 Fe1 110.6(9) . . ?
C15 N6 C19 119.3(11) . . ?
C15 N6 Fe1 129.7(9) . . ?
C19 N6 Fe1 111.1(9) . . ?
C25 N7 C21 122(2) . . ?
C25 N7 Mn1 116.9(15) . . ?
C21 N7 Mn1 121.6(15) . . ?
C26 N8 C28 119.5(17) . . ?
C26 N8 Mn1 120.2(13) . . ?
C28 N8 Mn1 119.7(13) . . ?
C30 N9 C29 114.9(15) . . ?
C30 N9 Mn1 113.4(12) . . ?
C29 N9 Mn1 107.6(9) . . ?
C30 N9 H9 106.8 . . ?
C29 N9 H9 106.8 . . ?
Mn1 N9 H9 106.8 . . ?
C32 N10 C31 119.8(19) . . ?
C32 N10 Mn1 110.0(14) . . ?
C31 N10 Mn1 107.5(11) . . ?
C32 N10 H10 106.2 . . ?
C31 N10 H10 106.2 . . ?
Mn1 N10 H10 106.2 . . ?
C34 N11 C33 139(3) . . ?
C34 N11 Mn1 109.8(18) . . ?
C33 N11 Mn1 111.2(15) . . ?
N1 C1 Fe1 174.1(8) . . ?
N2 C2 Fe1 174.8(8) 4_576 . ?
N4 C3 C4 115.8(14) . . ?
N4 C3 C8 126.3(13) . . ?
C4 C3 C8 117.9(14) . . ?
C3 C4 N3 112.6(13) . . ?
C3 C4 C5 120.6(15) . . ?
N3 C4 C5 126.8(15) . . ?
C6 C5 C4 120.1(15) . . ?
C6 C5 H7 119.9 . . ?
C4 C5 H7 119.9 . . ?
C7 C6 C5 118.0(17) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C8 C7 C6 125.1(16) . . ?
C8 C7 Cl1 119.1(15) . . ?
C6 C7 Cl1 115.8(16) . . ?
C7 C8 C3 118.3(14) . . ?
C7 C8 H4 120.8 . . ?
C3 C8 H4 120.8 . . ?
O2 C9 N3 126.6(16) . . ?
O2 C9 C10 120.8(15) . . ?
N3 C9 C10 112.6(14) . . ?
C11 C10 N5 123.0(16) . . ?
C11 C10 C9 121.8(17) . . ?
N5 C10 C9 115.1(12) . . ?
C10 C11 C12 116.7(16) . . ?
C10 C11 H11 121.6 . . ?
C12 C11 H11 121.6 . . ?
C11 C12 C13 122.6(14) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C14 115.6(14) . . ?
C12 C13 H13 122.2 . . ?
C14 C13 H13 122.2 . . ?
N5 C14 C13 122.1(14) . . ?
N5 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
N6 C15 C16 123.2(13) . . ?
N6 C15 H20 118.4 . . ?
C16 C15 H20 118.4 . . ?
C17 C16 C15 118.4(14) . . ?
C17 C16 H19 120.8 . . ?
C15 C16 H19 120.8 . . ?
C18 C17 C16 119.1(14) . . ?
C18 C17 H18 120.5 . . ?
C16 C17 H18 120.5 . . ?
C17 C18 C19 118.1(13) . . ?
C17 C18 H17 121.0 . . ?
C19 C18 H17 121.0 . . ?
N6 C19 C18 121.9(12) . . ?
N6 C19 C20 117.1(11) . . ?
C18 C19 C20 121.0(12) . . ?
O1 C20 N4 127.4(13) . . ?
O1 C20 C19 121.5(12) . . ?
N4 C20 C19 111.1(11) . . ?
C22 C21 N7 130(3) . . ?
C22 C21 C34 122(3) . . ?
N7 C21 C34 108(2) . . ?
C21 C22 C23 114(4) . . ?
C21 C22 H22 123.0 . . ?
C23 C22 H22 123.0 . . ?
C22 C23 C24 120(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 115(3) . . ?
C25 C24 H24 122.7 . . ?
C23 C24 H24 122.7 . . ?
N7 C25 C24 120(2) . . ?
N7 C25 C26 120(2) . . ?
C24 C25 C26 120(2) . . ?
N8 C26 C27 128(2) . . ?
N8 C26 C25 111.5(16) . . ?
C27 C26 C25 121(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 C29 108.0(15) . . ?
N8 C28 H28A 110.1 . . ?
C29 C28 H28A 110.1 . . ?
N8 C28 H28B 110.1 . . ?
C29 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
N9 C29 C28 113.3(14) . . ?
N9 C29 H29A 108.9 . . ?
C28 C29 H29A 108.9 . . ?
N9 C29 H29B 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
N9 C30 C31 106.1(17) . . ?
N9 C30 H30A 110.5 . . ?
C31 C30 H30A 110.5 . . ?
N9 C30 H30B 110.5 . . ?
C31 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
N10 C31 C30 116.1(18) . . ?
N10 C31 H31A 108.3 . . ?
C30 C31 H31A 108.3 . . ?
N10 C31 H31B 108.3 . . ?
C30 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
N10 C32 C33 110.1(17) . . ?
N10 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
N10 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.2 . . ?
N11 C33 C32 114.4(18) . . ?
N11 C33 H33A 108.7 . . ?
C32 C33 H33A 108.7 . . ?
N11 C33 H33B 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
N11 C34 C21 131(3) . . ?
N11 C34 C35 109(3) . . ?
C21 C34 C35 120(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
Fe1 N3 1.879(10) . ?
Fe1 N4 1.897(9) . ?
Fe1 C1 1.964(10) . ?
Fe1 C2 1.964(11) . ?
Fe1 N5 1.987(9) . ?
Fe1 N6 2.034(10) . ?
Mn1 N2 2.234(9) . ?
Mn1 N7 2.237(14) . ?
Mn1 N8 2.273(12) . ?
Mn1 N1 2.276(8) . ?
Mn1 N9 2.316(11) . ?
Mn1 N10 2.343(13) . ?
Mn1 N11 2.368(15) . ?
Cl1 C7 1.779(16) . ?
Cl2 O3 1.302(17) . ?
Cl2 O4 1.304(15) . ?
Cl2 O5 1.377(16) . ?
Cl2 O6 1.386(13) . ?
O1 C20 1.243(12) . ?
O2 C9 1.270(15) . ?
O7 H7B 0.8666 . ?
O7 H7A 0.8344 . ?
O7 H7B 0.8666 . ?
N1 C1 1.138(9) . ?
N2 C2 1.140(11) 4_575 ?
N3 C9 1.322(15) . ?
N3 C4 1.411(15) . ?
N4 C3 1.342(14) . ?
N4 C20 1.356(13) . ?
N5 C14 1.298(15) . ?
N5 C10 1.373(15) . ?
N6 C15 1.274(13) . ?
N6 C19 1.340(12) . ?
N7 C25 1.287(19) . ?
N7 C21 1.350(19) . ?
N8 C26 1.290(19) . ?
N8 C28 1.397(18) . ?
N9 C30 1.39(2) . ?
N9 C29 1.479(17) . ?
N9 H9 0.9100 . ?
N10 C32 1.36(2) . ?
N10 C31 1.39(2) . ?
N10 H10 0.9100 . ?
N11 C34 1.21(2) . ?
N11 C33 1.403(19) . ?
C2 N2 1.140(11) 4_576 ?
C3 C4 1.378(16) . ?
C3 C8 1.458(17) . ?
C4 C5 1.415(18) . ?
C5 C6 1.39(2) . ?
C5 H7 0.9300 . ?
C6 C7 1.36(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.336(18) . ?
C8 H4 0.9300 . ?
C9 C10 1.480(17) . ?
C10 C11 1.358(17) . ?
C11 C12 1.388(19) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(18) . ?
C12 H12 0.9300 . ?
C13 C14 1.435(16) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.399(17) . ?
C15 H20 0.9300 . ?
C16 C17 1.374(18) . ?
C16 H19 0.9300 . ?
C17 C18 1.368(16) . ?
C17 H18 0.9300 . ?
C18 C19 1.400(14) . ?
C18 H17 0.9300 . ?
C19 C20 1.490(15) . ?
C21 C22 1.28(3) . ?
C21 C34 1.38(3) . ?
C22 C23 1.44(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.52(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.47(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.52(2) . ?
C26 C27 1.45(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.497(19) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.50(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.58(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.70(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
