#------------------------------------------------------------------------------
#$Date: 2018-08-12 06:52:32 +0300 (Sun, 12 Aug 2018) $
#$Revision: 209620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/26/7002698.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_7002698
loop_
_publ_author_name
'Zhang, Daopeng'
'Wang, Hailong'
'Chen, Yuting'
'Zhang, Lifang'
'Tian, Laijin'
'Ni, Zhong-Hai'
'Jiang, Jianzhuang'
_publ_section_title
;
 Synthesis, structure, and magnetic properties of cyanide-bridged
 low-dimensional heterometallic FeIII--MnII complexes
;
_journal_coden_ASTM              DTARAF
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              9418
_journal_page_last               9425
_journal_paper_doi               10.1039/b909717a
_journal_year                    2009
_chemical_formula_sum            'C34 H41 Cl Fe Mn N9 O7'
_chemical_formula_weight         834.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.015(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7094(13)
_cell_length_b                   18.836(2)
_cell_length_c                   15.5703(18)
_cell_measurement_temperature    293(2)
_cell_volume                     3725.1(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0925
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18207
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_correction_T_min  0.8747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6517
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      2.675
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.0716
_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)+(0.0928P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.2026
_reflns_number_gt                3355
_reflns_number_total             6517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B909717A.txt
_cod_data_source_block           4
_cod_original_cell_volume        3725.2(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7002698
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Fe1 Fe 0.84004(17) 0.25747(12) 0.18221(15) 0.0522(8) Uani 1 1 d . . .
Mn1 Mn 1.08998(18) 0.20042(11) -0.06845(15) 0.0469(7) Uani 1 1 d . . .
Cl1 Cl 0.2059(5) 0.5372(3) 0.1338(4) 0.0929(18) Uani 1 1 d . . .
O1 O 0.9598(8) 0.2197(5) 0.2412(7) 0.057(3) Uani 1 1 d . . .
O2 O 0.7721(9) 0.1686(6) 0.1934(8) 0.076(4) Uani 1 1 d . . .
O3 O 0.1130(18) 0.5057(12) 0.1063(16) 0.186(9) Uani 1 1 d . . .
O4 O 0.194(2) 0.6072(11) 0.1040(19) 0.221(12) Uani 1 1 d . . .
O5 O 0.220(3) 0.541(2) 0.2166(14) 0.295(19) Uani 1 1 d . . .
O6 O 0.290(2) 0.5116(17) 0.094(2) 0.253(15) Uani 1 1 d . . .
O7 O 0.905(3) 0.162(4) 0.435(3) 0.43(4) Uani 1 1 d . . .
H7 H 0.8767 0.1854 0.3961 0.640 Uiso 1 1 calc R . .
N1 N 0.9428(10) 0.2074(7) 0.0117(9) 0.055(3) Uani 1 1 d . . .
N2 N 1.2405(12) 0.1997(7) -0.1470(10) 0.067(4) Uani 1 1 d . . .
N3 N 0.9007(11) 0.3502(7) 0.1734(9) 0.055(3) Uani 1 1 d . . .
N4 N 0.7254(12) 0.2993(10) 0.1172(10) 0.074(4) Uani 1 1 d . . .
N5 N 1.0622(10) 0.0893(6) -0.1173(8) 0.050(3) Uani 1 1 d . . .
N6 N 0.9949(10) 0.2019(7) -0.1961(9) 0.059(4) Uani 1 1 d . . .
N7 N 1.1643(10) 0.1201(8) 0.0262(9) 0.060(4) Uani 1 1 d D . .
N8 N 1.1793(13) 0.2660(9) 0.0355(12) 0.088(6) Uani 1 1 d D . .
H8 H 1.2450 0.2662 0.0141 0.106 Uiso 1 1 calc R . .
N9 N 1.0590(18) 0.3178(7) -0.1020(11) 0.101(6) Uani 1 1 d . . .
H9A H 0.9959 0.3231 -0.0769 0.121 Uiso 1 1 calc R . .
C1 C 0.9002(12) 0.2254(8) 0.0720(12) 0.053(4) Uani 1 1 d . . .
C2 C 0.7806(13) 0.2870(8) 0.2913(12) 0.056(4) Uani 1 1 d . . .
C3 C 0.9835(15) 0.3721(9) 0.2141(13) 0.067(5) Uani 1 1 d . . .
H3 H 1.0018 0.4196 0.2073 0.080 Uiso 1 1 calc R . .
C4 C 1.0506(13) 0.3296(9) 0.2695(11) 0.058(4) Uani 1 1 d . . .
C5 C 1.0367(13) 0.2560(9) 0.2792(10) 0.053(4) Uani 1 1 d . . .
C6 C 1.1138(14) 0.2193(10) 0.3285(12) 0.065(5) Uani 1 1 d . . .
H6 H 1.1073 0.1706 0.3362 0.078 Uiso 1 1 calc R . .
C7 C 1.1972(16) 0.2537(12) 0.3651(13) 0.079(6) Uani 1 1 d . . .
H7B H 1.2474 0.2278 0.3966 0.095 Uiso 1 1 calc R . .
C8 C 1.2097(16) 0.3246(13) 0.3570(15) 0.090(7) Uani 1 1 d . . .
H8A H 1.2666 0.3474 0.3844 0.108 Uiso 1 1 calc R . .
C9 C 1.1393(16) 0.3621(11) 0.3091(14) 0.083(6) Uani 1 1 d . . .
H9 H 1.1495 0.4106 0.3021 0.099 Uiso 1 1 calc R . .
C10 C 0.6498(17) 0.2645(19) 0.0797(14) 0.103(8) Uani 1 1 d . . .
H10 H 0.6018 0.2902 0.0456 0.124 Uiso 1 1 calc R . .
C11 C 0.6333(18) 0.1895(18) 0.0860(16) 0.097(8) Uani 1 1 d . . .
C12 C 0.5425(19) 0.162(2) 0.0374(19) 0.153(14) Uani 1 1 d . . .
H12 H 0.5022 0.1900 0.0001 0.183 Uiso 1 1 calc R . .
C13 C 0.519(3) 0.090(3) 0.050(3) 0.19(3) Uani 1 1 d . . .
H13 H 0.4646 0.0691 0.0173 0.231 Uiso 1 1 calc R . .
C14 C 0.573(3) 0.049(3) 0.108(3) 0.18(2) Uani 1 1 d . . .
H14 H 0.5512 0.0028 0.1174 0.214 Uiso 1 1 calc R . .
C15 C 0.6600(19) 0.0745(14) 0.1546(17) 0.127(10) Uani 1 1 d . . .
H15 H 0.6975 0.0446 0.1921 0.152 Uiso 1 1 calc R . .
C16 C 0.692(2) 0.1463(14) 0.1448(17) 0.097(8) Uani 1 1 d . . .
C17 C 0.8450(16) 0.3966(11) 0.1114(13) 0.083(6) Uani 1 1 d . . .
H17A H 0.8706 0.3892 0.0541 0.100 Uiso 1 1 calc R . .
H17B H 0.8556 0.4460 0.1269 0.100 Uiso 1 1 calc R . .
C18 C 0.7305(17) 0.3774(13) 0.1143(15) 0.098(7) Uani 1 1 d . . .
H18A H 0.6996 0.3977 0.1648 0.118 Uiso 1 1 calc R . .
H18B H 0.6924 0.3952 0.0636 0.118 Uiso 1 1 calc R . .
C19 C 1.1019(13) 0.0342(8) -0.0725(12) 0.060(5) Uani 1 1 d . . .
C20 C 1.0856(17) -0.0341(10) -0.1010(16) 0.081(6) Uani 1 1 d . . .
H20 H 1.1123 -0.0721 -0.0690 0.098 Uiso 1 1 calc R . .
C21 C 1.0313(18) -0.0459(11) -0.175(2) 0.094(7) Uani 1 1 d . . .
H21 H 1.0198 -0.0921 -0.1942 0.113 Uiso 1 1 calc R . .
C22 C 0.9927(16) 0.0103(12) -0.2224(14) 0.086(6) Uani 1 1 d . . .
H22 H 0.9562 0.0027 -0.2744 0.104 Uiso 1 1 calc R . .
C23 C 1.0089(13) 0.0788(9) -0.1917(12) 0.062(5) Uani 1 1 d . . .
C24 C 0.9733(13) 0.1458(11) -0.2360(12) 0.065(5) Uani 1 1 d . . .
C25 C 0.9186(18) 0.1400(13) -0.3242(14) 0.108(8) Uani 1 1 d . . .
H25A H 0.8457 0.1284 -0.3178 0.162 Uiso 1 1 calc R . .
H25B H 0.9516 0.1034 -0.3568 0.162 Uiso 1 1 calc R . .
H25C H 0.9240 0.1845 -0.3538 0.162 Uiso 1 1 calc R . .
C26 C 0.9665(15) 0.2725(10) -0.2297(12) 0.074(5) Uani 1 1 d . . .
H26A H 0.9794 0.2744 -0.2907 0.089 Uiso 1 1 calc R . .
H26B H 0.8920 0.2809 -0.2223 0.089 Uiso 1 1 calc R . .
C27 C 1.026(2) 0.3259(14) -0.1867(19) 0.120(8) Uani 1 1 d DU . .
H27A H 1.0861 0.3375 -0.2204 0.144 Uiso 1 1 d R . .
H27B H 0.9811 0.3677 -0.1870 0.144 Uiso 1 1 d R . .
C28 C 1.1191(17) 0.3641(10) -0.050(2) 0.107(9) Uani 1 1 d . . .
H28A H 1.0772 0.4062 -0.0397 0.128 Uiso 1 1 calc R . .
H28B H 1.1797 0.3790 -0.0816 0.128 Uiso 1 1 calc R . .
C29 C 1.156(2) 0.3366(13) 0.0323(15) 0.115(9) Uani 1 1 d . . .
H29A H 1.2192 0.3627 0.0502 0.139 Uiso 1 1 calc R . .
H29B H 1.1033 0.3462 0.0741 0.139 Uiso 1 1 calc R . .
C30 C 1.197(2) 0.2266(14) 0.1073(17) 0.118(8) Uani 1 1 d DU . .
H30A H 1.1369 0.2318 0.1436 0.141 Uiso 1 1 d R . .
H30B H 1.2566 0.2480 0.1378 0.141 Uiso 1 1 d R . .
C31 C 1.2218(16) 0.1519(13) 0.0997(12) 0.098(8) Uani 1 1 d . . .
H31A H 1.2034 0.1274 0.1519 0.117 Uiso 1 1 calc R . .
H31B H 1.2968 0.1463 0.0927 0.117 Uiso 1 1 calc R . .
C32 C 1.1609(14) 0.0544(10) 0.0091(12) 0.064(5) Uani 1 1 d . . .
C33 C 1.2156(18) -0.0041(11) 0.0603(14) 0.106(8) Uani 1 1 d . . .
H33A H 1.2489 0.0156 0.1112 0.159 Uiso 1 1 d R . .
H33B H 1.2677 -0.0261 0.0259 0.159 Uiso 1 1 d R . .
H33C H 1.1648 -0.0390 0.0762 0.159 Uiso 1 1 d R . .
C34 C 0.898(8) 0.081(3) 0.411(6) 0.68(13) Uani 1 1 d . . .
H34A H 0.9645 0.0590 0.4227 1.014 Uiso 1 1 d R . .
H34B H 0.8792 0.0764 0.3506 1.014 Uiso 1 1 d R . .
H34C H 0.8448 0.0587 0.4439 1.014 Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 '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'
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 Fe1 O2 89.1(5) . . ?
O1 Fe1 N4 175.9(6) . . ?
O2 Fe1 N4 94.1(7) . . ?
O1 Fe1 N3 93.4(5) . . ?
O2 Fe1 N3 176.3(5) . . ?
N4 Fe1 N3 83.5(7) . . ?
O1 Fe1 C2 90.8(6) . . ?
O2 Fe1 C2 88.8(6) . . ?
N4 Fe1 C2 91.8(7) . . ?
N3 Fe1 C2 88.4(6) . . ?
O1 Fe1 C1 88.7(6) . . ?
O2 Fe1 C1 90.1(6) . . ?
N4 Fe1 C1 88.7(6) . . ?
N3 Fe1 C1 92.7(6) . . ?
C2 Fe1 C1 178.8(6) . . ?
N5 Mn1 N1 96.7(4) . . ?
N5 Mn1 N6 69.3(5) . . ?
N1 Mn1 N6 93.2(5) . . ?
N5 Mn1 N7 70.1(5) . . ?
N1 Mn1 N7 90.8(5) . . ?
N6 Mn1 N7 139.4(5) . . ?
N5 Mn1 N9 142.4(6) . . ?
N1 Mn1 N9 86.1(6) . . ?
N6 Mn1 N9 73.2(6) . . ?
N7 Mn1 N9 147.5(6) . . ?
N5 Mn1 N8 143.5(5) . . ?
N1 Mn1 N8 88.7(6) . . ?
N6 Mn1 N8 146.7(6) . . ?
N7 Mn1 N8 73.7(6) . . ?
N9 Mn1 N8 73.8(6) . . ?
N5 Mn1 N2 86.5(5) . . ?
N1 Mn1 N2 176.9(5) . . ?
N6 Mn1 N2 87.8(5) . . ?
N7 Mn1 N2 90.4(5) . . ?
N9 Mn1 N2 91.3(6) . . ?
N8 Mn1 N2 88.7(6) . . ?
O5 Cl1 O6 113(2) . . ?
O5 Cl1 O3 115(2) . . ?
O6 Cl1 O3 113.0(19) . . ?
O5 Cl1 O4 107(2) . . ?
O6 Cl1 O4 105(2) . . ?
O3 Cl1 O4 102.6(16) . . ?
C5 O1 Fe1 126.6(9) . . ?
C16 O2 Fe1 125.1(16) . . ?
C34 O7 H7 109.5 . . ?
C1 N1 Mn1 151.5(13) . . ?
C2 N2 Mn1 148.9(15) 4_665 . ?
C3 N3 C17 120.3(15) . . ?
C3 N3 Fe1 125.8(12) . . ?
C17 N3 Fe1 113.9(12) . . ?
C10 N4 C18 122(2) . . ?
C10 N4 Fe1 124.9(18) . . ?
C18 N4 Fe1 113.2(13) . . ?
C23 N5 C19 120.5(14) . . ?
C23 N5 Mn1 120.0(11) . . ?
C19 N5 Mn1 119.6(11) . . ?
C24 N6 C26 122.8(16) . . ?
C24 N6 Mn1 121.4(12) . . ?
C26 N6 Mn1 115.8(11) . . ?
C32 N7 C31 125.2(16) . . ?
C32 N7 Mn1 120.0(12) . . ?
C31 N7 Mn1 114.6(12) . . ?
C30 N8 C29 127(2) . . ?
C30 N8 Mn1 110.4(14) . . ?
C29 N8 Mn1 113.4(14) . . ?
C30 N8 H8 100.4 . . ?
C29 N8 H8 100.4 . . ?
Mn1 N8 H8 100.4 . . ?
C27 N9 C28 129(2) . . ?
C27 N9 Mn1 111.6(14) . . ?
C28 N9 Mn1 112.4(15) . . ?
C27 N9 H9A 98.8 . . ?
C28 N9 H9A 98.8 . . ?
Mn1 N9 H9A 98.8 . . ?
N1 C1 Fe1 174.4(15) . . ?
N2 C2 Fe1 174.8(16) 4_566 . ?
N3 C3 C4 125.4(15) . . ?
N3 C3 H3 117.3 . . ?
C4 C3 H3 117.3 . . ?
C9 C4 C5 119.0(17) . . ?
C9 C4 C3 118.1(17) . . ?
C5 C4 C3 122.7(15) . . ?
O1 C5 C6 118.9(15) . . ?
O1 C5 C4 124.0(14) . . ?
C6 C5 C4 117.1(15) . . ?
C7 C6 C5 121.1(17) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 121.9(18) . . ?
C6 C7 H7B 119.1 . . ?
C8 C7 H7B 119.1 . . ?
C9 C8 C7 119.4(19) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C4 121.5(19) . . ?
C8 C9 H9 119.2 . . ?
C4 C9 H9 119.2 . . ?
N4 C10 C11 125(2) . . ?
N4 C10 H10 117.3 . . ?
C11 C10 H10 117.3 . . ?
C16 C11 C10 122(2) . . ?
C16 C11 C12 121(3) . . ?
C10 C11 C12 116(3) . . ?
C13 C12 C11 116(4) . . ?
C13 C12 H12 121.8 . . ?
C11 C12 H12 121.8 . . ?
C14 C13 C12 122(4) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 122(5) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C16 120(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
O2 C16 C11 125(2) . . ?
O2 C16 C15 117(3) . . ?
C11 C16 C15 118(3) . . ?
N3 C17 C18 106.4(16) . . ?
N3 C17 H17A 110.4 . . ?
C18 C17 H17A 110.4 . . ?
N3 C17 H17B 110.4 . . ?
C18 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
N4 C18 C17 106.6(15) . . ?
N4 C18 H18A 110.4 . . ?
C17 C18 H18A 110.4 . . ?
N4 C18 H18B 110.4 . . ?
C17 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
N5 C19 C20 120.5(19) . . ?
N5 C19 C32 114.3(14) . . ?
C20 C19 C32 125.2(18) . . ?
C21 C20 C19 120(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.9(19) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 119(2) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
N5 C23 C22 120.0(18) . . ?
N5 C23 C24 114.2(14) . . ?
C22 C23 C24 125.7(18) . . ?
N6 C24 C23 115.1(16) . . ?
N6 C24 C25 126.4(18) . . ?
C23 C24 C25 118.5(17) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N6 110.8(17) . . ?
C27 C26 H26A 109.5 . . ?
N6 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
N6 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N9 C27 C26 121(2) . . ?
N9 C27 H27A 108.7 . . ?
C26 C27 H27A 108.9 . . ?
N9 C27 H27B 104.7 . . ?
C26 C27 H27B 105.9 . . ?
H27A C27 H27B 106.7 . . ?
N9 C28 C29 116.4(19) . . ?
N9 C28 H28A 108.2 . . ?
C29 C28 H28A 108.2 . . ?
N9 C28 H28B 108.2 . . ?
C29 C28 H28B 108.2 . . ?
H28A C28 H28B 107.3 . . ?
N8 C29 C28 116.5(19) . . ?
N8 C29 H29A 108.2 . . ?
C28 C29 H29A 108.2 . . ?
N8 C29 H29B 108.2 . . ?
C28 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
N8 C30 C31 120(2) . . ?
N8 C30 H30A 108.5 . . ?
C31 C30 H30A 109.0 . . ?
N8 C30 H30B 106.2 . . ?
C31 C30 H30B 105.9 . . ?
H30A C30 H30B 106.8 . . ?
C30 C31 N7 110.8(16) . . ?
C30 C31 H31A 109.5 . . ?
N7 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
N7 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
N7 C32 C19 116.0(15) . . ?
N7 C32 C33 126.1(19) . . ?
C19 C32 C33 117.8(17) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O7 C34 H34A 109.5 . . ?
O7 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O7 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 O1 1.889(10) . ?
Fe1 O2 1.895(11) . ?
Fe1 N4 1.915(15) . ?
Fe1 N3 1.916(14) . ?
Fe1 C2 1.964(19) . ?
Fe1 C1 1.997(19) . ?
Mn1 N5 2.250(12) . ?
Mn1 N1 2.288(14) . ?
Mn1 N6 2.290(14) . ?
Mn1 N7 2.292(13) . ?
Mn1 N9 2.303(15) . ?
Mn1 N8 2.304(15) . ?
Mn1 N2 2.307(15) . ?
Cl1 O5 1.30(2) . ?
Cl1 O6 1.34(2) . ?
Cl1 O3 1.376(19) . ?
Cl1 O4 1.40(2) . ?
O1 C5 1.316(18) . ?
O2 C16 1.32(3) . ?
O7 C34 1.56(8) . ?
O7 H7 0.8200 . ?
N1 C1 1.151(19) . ?
N2 C2 1.13(2) 4_665 ?
N3 C3 1.28(2) . ?
N3 C17 1.47(2) . ?
N4 C10 1.29(3) . ?
N4 C18 1.47(2) . ?
N5 C23 1.34(2) . ?
N5 C19 1.339(19) . ?
N6 C24 1.25(2) . ?
N6 C26 1.47(2) . ?
N7 C32 1.27(2) . ?
N7 C31 1.46(2) . ?
N8 C30 1.35(2) . ?
N8 C29 1.36(3) . ?
N8 H8 0.9100 . ?
N9 C27 1.38(3) . ?
N9 C28 1.40(3) . ?
N9 H9A 0.9100 . ?
C2 N2 1.13(2) 4_566 ?
C3 C4 1.44(2) . ?
C3 H3 0.9300 . ?
C4 C9 1.41(2) . ?
C4 C5 1.41(2) . ?
C5 C6 1.41(2) . ?
C6 C7 1.35(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.35(3) . ?
C7 H7B 0.9300 . ?
C8 C9 1.34(3) . ?
C8 H8A 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.43(3) . ?
C10 H10 0.9300 . ?
C11 C16 1.42(3) . ?
C11 C12 1.45(3) . ?
C12 C13 1.40(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.35(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.38(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.42(3) . ?
C15 H15 0.9300 . ?
C17 C18 1.50(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.37(2) . ?
C19 C32 1.50(2) . ?
C20 C21 1.34(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.37(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.39(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.50(2) . ?
C24 C25 1.52(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.41(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.45(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.45(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.52(2) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
