#------------------------------------------------------------------------------
#$Date: 2019-10-05 07:00:01 +0300 (Sat, 05 Oct 2019) $
#$Revision: 219112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021789.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021789
loop_
_publ_author_name
'Lan, Wenlong'
'Zhou, Zhen'
'Li, Jie'
'Dou, Yong'
'Hao, Xiaoyun'
'Yang, Lu'
'Liu, Hui'
'Li, Dacheng'
'Liu, Qingyun'
'Zhang, Daopeng'
_publ_section_title
;
 A cyanide-bridged FeIII--MnII heterobimetallic one-dimensional
 coordination polymer: synthesis, crystal structure, experimental and
 theoretical magnetism investigation
;
_journal_coeditor_code           YP3197
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619013172
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Fe Mn (C18 H12 N4 O2) (C N)2 (C10 H8 N2)2 (C H4 O)2] Cl O4'
_chemical_formula_moiety         'C42 H36 Fe Mn N10 O4 +, Cl O4 -'
_chemical_formula_sum            'C42 H36 Cl Fe Mn N10 O8'
_chemical_formula_weight         955.05
_chemical_name_systematic
catena-Poly[[[N,N'-(1,2-phenylene)bis(pyridine-2-carboxamidato)-κ⁴N,N',N'',N''']iron(III)]-μ-cyanido-κ²C:N-[bis(4,4'-bipyridine-κN)bis(methanol-κO)manganese(II)]-μ-cyanido-κ²N:C]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                113.317(4)
_cell_angle_beta                 104.231(4)
_cell_angle_gamma                90.973(4)
_cell_formula_units_Z            2
_cell_length_a                   10.404(3)
_cell_length_b                   13.969(4)
_cell_length_c                   16.226(4)
_cell_measurement_reflns_used    1980
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.030
_cell_measurement_theta_min      2.671
_cell_volume                     2081.8(10)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2001)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2001)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10291
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         2.139
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.736
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7320
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0922P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                4047
_reflns_number_total             7320
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yp3197sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2081.8(9)
_cod_database_code               2021789
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.805
_shelx_estimated_absorpt_t_max   0.865
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Fe Fe1 0.50753(6) 0.28795(6) 0.25225(5) 0.0403(2) Uani d 1
Mn Mn1 0.00801(7) 0.26107(6) 0.25935(5) 0.0420(2) Uani d 1
Cl Cl1 0.3802(2) 0.89834(17) 0.29993(16) 0.0885(6) Uani d 1
O O1 0.6767(5) 0.5512(4) 0.4782(3) 0.1092(19) Uani d 1
O O2 0.3711(5) 0.2781(4) -0.0049(3) 0.0841(14) Uani d 1
O O3 0.0209(5) 0.4300(3) 0.3324(4) 0.0976(17) Uani d 1
H H3A 0.046896 0.463845 0.304678 0.117 Uiso d 1
O O4 -0.0118(3) 0.0879(3) 0.1839(2) 0.0517(9) Uani d 1
H H4A -0.029357 0.056797 0.213959 0.062 Uiso d 1
O O5 0.3063(8) 0.8183(6) 0.2954(7) 0.198(4) Uani d 1
O O6 0.421(2) 0.8681(10) 0.2258(9) 0.412(12) Uani d 1
O O7 0.3212(6) 0.9881(5) 0.3115(6) 0.178(3) Uani d 1
O O8 0.4944(8) 0.9207(8) 0.3594(11) 0.308(8) Uani d 1
N N1 0.5679(4) 0.4313(3) 0.3268(3) 0.0511(11) Uani d 1
N N2 0.4738(4) 0.3318(3) 0.1542(3) 0.0478(11) Uani d 1
N N3 0.4384(4) 0.1467(3) 0.1458(3) 0.0419(10) Uani d 1
N N4 0.5553(4) 0.2793(4) 0.3760(3) 0.0490(11) Uani d 1
N N5 0.2172(4) 0.2825(4) 0.2673(3) 0.0528(12) Uani d 1
N N6 -0.0399(4) 0.2751(3) 0.1160(3) 0.0527(12) Uani d 1
N N7 -0.0684(7) 0.4556(4) -0.2385(4) 0.0804(16) Uani d 1
N N8 0.0505(4) 0.2345(3) 0.3938(3) 0.0509(11) Uani d 1
N N9 0.1013(5) 0.0347(4) 0.7390(3) 0.0629(13) Uani d 1
N N10 -0.2049(4) 0.2444(4) 0.2446(3) 0.0575(12) Uani d 1
C C1 0.5665(5) 0.4935(5) 0.2788(5) 0.0611(16) Uani d 1
C C2 0.6119(7) 0.6016(5) 0.3154(6) 0.085(2) Uani d 1
H H2 0.647107 0.638945 0.379540 0.102 Uiso calc 1
C C3 0.6049(9) 0.6524(6) 0.2577(8) 0.106(3) Uani d 1
H H3 0.635393 0.723780 0.282417 0.127 Uiso calc 1
C C4 0.5527(9) 0.5973(7) 0.1631(8) 0.104(3) Uani d 1
H H4 0.547011 0.632720 0.124689 0.125 Uiso calc 1
C C5 0.5084(7) 0.4912(6) 0.1231(5) 0.0787(19) Uani d 1
H H5 0.475056 0.455312 0.058662 0.094 Uiso calc 1
C C6 0.5144(5) 0.4388(4) 0.1808(4) 0.0560(15) Uani d 1
C C7 0.4092(6) 0.2616(5) 0.0652(4) 0.0576(15) Uani d 1
C C8 0.3891(5) 0.1549(4) 0.0641(3) 0.0465(13) Uani d 1
C C9 0.3259(5) 0.0680(5) -0.0176(3) 0.0550(15) Uani d 1
H H9 0.292246 0.075503 -0.073075 0.066 Uiso calc 1
C C10 0.3139(5) -0.0277(5) -0.0157(4) 0.0627(17) Uani d 1
H H10 0.269536 -0.085970 -0.069449 0.075 Uiso calc 1
C C11 0.3678(5) -0.0383(4) 0.0666(4) 0.0582(15) Uani d 1
H H11 0.364001 -0.103843 0.068815 0.070 Uiso calc 1
C C12 0.4274(5) 0.0511(4) 0.1452(4) 0.0502(14) Uani d 1
H H12 0.461830 0.044532 0.201065 0.060 Uiso calc 1
C C13 0.6220(6) 0.4635(5) 0.4202(4) 0.0673(18) Uani d 1
C C14 0.6112(5) 0.3724(5) 0.4470(4) 0.0549(15) Uani d 1
C C15 0.6494(6) 0.3852(6) 0.5387(4) 0.078(2) Uani d 1
H H15 0.687058 0.450553 0.586456 0.093 Uiso calc 1
C C16 0.6312(7) 0.3007(7) 0.5582(4) 0.081(2) Uani d 1
H H16 0.657851 0.307072 0.619360 0.097 Uiso calc 1
C C17 0.5736(6) 0.2071(6) 0.4873(4) 0.0701(18) Uani d 1
H H17 0.559861 0.148735 0.499583 0.084 Uiso calc 1
C C18 0.5357(5) 0.1988(5) 0.3974(4) 0.0583(16) Uani d 1
H H18 0.494752 0.134369 0.349592 0.070 Uiso calc 1
C C19 0.3250(5) 0.2893(4) 0.2632(3) 0.0417(12) Uani d 1
C C20 0.6871(5) 0.2585(4) 0.2452(3) 0.0432(12) Uani d 1
C C21 0.0698(7) 0.0270(5) 0.1320(4) 0.080(2) Uani d 1
H H21A 0.094282 0.060334 0.095480 0.120 Uiso calc 1
H H21B 0.022054 -0.041513 0.091387 0.120 Uiso calc 1
H H21C 0.149034 0.020551 0.173693 0.120 Uiso calc 1
C C22 -0.0466(15) 0.4915(8) 0.3902(8) 0.229(7) Uani d 1
H H22A -0.133912 0.494058 0.354368 0.343 Uiso calc 1
H H22B 0.001140 0.561182 0.423358 0.343 Uiso calc 1
H H22C -0.055147 0.463066 0.433872 0.343 Uiso calc 1
C C23 0.0519(7) 0.2609(5) 0.0699(4) 0.078(2) Uani d 1
H H23 0.126080 0.230385 0.088405 0.094 Uiso calc 1
C C24 0.0448(6) 0.2884(5) -0.0039(4) 0.0719(18) Uani d 1
H H24 0.113423 0.276719 -0.032783 0.086 Uiso calc 1
C C25 -0.0615(6) 0.3325(4) -0.0346(4) 0.0554(15) Uani d 1
C C26 -0.1605(6) 0.3432(6) 0.0097(5) 0.090(2) Uani d 1
H H26 -0.237401 0.370707 -0.009228 0.108 Uiso calc 1
C C27 -0.1451(7) 0.3128(6) 0.0829(5) 0.081(2) Uani d 1
H H27 -0.214782 0.319801 0.110655 0.098 Uiso calc 1
C C28 -0.0656(6) 0.3729(4) -0.1065(4) 0.0595(15) Uani d 1
C C29 0.0427(8) 0.3703(6) -0.1435(6) 0.106(3) Uani d 1
H H29 0.118342 0.341856 -0.123964 0.127 Uiso calc 1
C C30 0.0362(9) 0.4109(6) -0.2099(6) 0.108(3) Uani d 1
H H30 0.107681 0.406835 -0.235523 0.130 Uiso calc 1
C C31 -0.1671(8) 0.4590(5) -0.2020(4) 0.078(2) Uani d 1
H H31 -0.239578 0.491327 -0.219960 0.093 Uiso calc 1
C C32 -0.1709(6) 0.4181(5) -0.1389(4) 0.0722(18) Uani d 1
H H32 -0.246461 0.420865 -0.117417 0.087 Uiso calc 1
C C33 -0.0420(7) 0.2399(6) 0.4383(5) 0.082(2) Uani d 1
H H33 -0.118880 0.268252 0.421039 0.099 Uiso calc 1
C C34 -0.0317(7) 0.2063(6) 0.5083(5) 0.081(2) Uani d 1
H H34 -0.099666 0.213759 0.537519 0.098 Uiso calc 1
C C35 0.0775(5) 0.1622(4) 0.5351(4) 0.0483(13) Uani d 1
C C36 0.1746(6) 0.1572(5) 0.4897(4) 0.0745(19) Uani d 1
H H36 0.251955 0.128290 0.504934 0.089 Uiso calc 1
C C37 0.1569(6) 0.1950(6) 0.4219(4) 0.076(2) Uani d 1
H H37 0.225532 0.192320 0.393873 0.091 Uiso calc 1
C C38 0.0883(5) 0.1206(4) 0.6066(4) 0.0486(13) Uani d 1
C C39 -0.0114(7) 0.1241(6) 0.6498(5) 0.088(2) Uani d 1
H H39 -0.086371 0.156040 0.635736 0.106 Uiso calc 1
C C40 -0.0014(8) 0.0813(6) 0.7127(5) 0.090(2) Uani d 1
H H40 -0.071633 0.084942 0.739421 0.108 Uiso calc 1
C C41 0.1957(7) 0.0324(6) 0.6993(5) 0.091(2) Uani d 1
H H41 0.269299 -0.000065 0.715027 0.109 Uiso calc 1
C C42 0.1952(6) 0.0744(6) 0.6354(5) 0.084(2) Uani d 1
H H42 0.268371 0.071417 0.611535 0.101 Uiso calc 1
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_site_symmetry_1
_geom_angle
N1 Fe1 N2 . 83.4(2)
N1 Fe1 C20 . 91.54(19)
N2 Fe1 C20 . 94.05(19)
N1 Fe1 C19 . 97.66(19)
N2 Fe1 C19 . 95.39(18)
C20 Fe1 C19 . 167.5(2)
N1 Fe1 N4 . 82.5(2)
N2 Fe1 N4 . 165.85(19)
C20 Fe1 N4 . 87.52(18)
C19 Fe1 N4 . 85.34(18)
N1 Fe1 N3 . 165.2(2)
N2 Fe1 N3 . 81.87(18)
C20 Fe1 N3 . 88.14(18)
C19 Fe1 N3 . 85.09(17)
N4 Fe1 N3 . 112.26(18)
N5 Mn1 O3 . 87.99(17)
N5 Mn1 N10 . 176.10(17)
O3 Mn1 N10 . 90.67(18)
N5 Mn1 O4 . 93.73(15)
O3 Mn1 O4 . 178.26(15)
N10 Mn1 O4 . 87.59(15)
N5 Mn1 N8 . 93.20(15)
O3 Mn1 N8 . 93.61(18)
N10 Mn1 N8 . 90.54(16)
O4 Mn1 N8 . 86.55(14)
N5 Mn1 N6 . 87.80(16)
O3 Mn1 N6 . 90.46(18)
N10 Mn1 N6 . 88.55(16)
O4 Mn1 N6 . 89.36(14)
N8 Mn1 N6 . 175.84(15)
O8 Cl1 O6 . 97.7(10)
O8 Cl1 O5 . 113.5(7)
O6 Cl1 O5 . 108.2(9)
O8 Cl1 O7 . 109.8(6)
O6 Cl1 O7 . 109.9(6)
O5 Cl1 O7 . 116.2(5)
C22 O3 Mn1 . 132.4(6)
C22 O3 H3A . 108.6
Mn1 O3 H3A . 113.7
C21 O4 Mn1 . 128.7(3)
C21 O4 H4A . 105.8
Mn1 O4 H4A . 113.0
C13 N1 C1 . 125.0(5)
C13 N1 Fe1 . 119.2(4)
C1 N1 Fe1 . 115.3(4)
C7 N2 C6 . 125.0(5)
C7 N2 Fe1 . 119.8(4)
C6 N2 Fe1 . 115.2(4)
C12 N3 C8 . 117.5(4)
C12 N3 Fe1 . 130.5(3)
C8 N3 Fe1 . 111.8(3)
C18 N4 C14 . 117.4(5)
C18 N4 Fe1 . 130.1(4)
C14 N4 Fe1 . 112.5(4)
C19 N5 Mn1 . 174.0(4)
C27 N6 C23 . 114.6(5)
C27 N6 Mn1 . 124.5(4)
C23 N6 Mn1 . 120.0(4)
C31 N7 C30 . 116.9(6)
C37 N8 C33 . 115.1(5)
C37 N8 Mn1 . 122.2(4)
C33 N8 Mn1 . 121.6(4)
C41 N9 C40 . 114.4(5)
C20 N10 Mn1 1_455 165.3(5)
N1 C1 C2 . 127.9(6)
N1 C1 C6 . 114.0(5)
C2 C1 C6 . 118.2(6)
C3 C2 C1 . 120.8(7)
C3 C2 H2 . 119.6
C1 C2 H2 . 119.6
C4 C3 C2 . 119.5(7)
C4 C3 H3 . 120.2
C2 C3 H3 . 120.2
C3 C4 C5 . 122.3(8)
C3 C4 H4 . 118.8
C5 C4 H4 . 118.8
C4 C5 C6 . 118.7(7)
C4 C5 H5 . 120.6
C6 C5 H5 . 120.6
C5 C6 N2 . 127.6(6)
C5 C6 C1 . 120.4(6)
N2 C6 C1 . 111.9(5)
O2 C7 N2 . 128.4(6)
O2 C7 C8 . 122.4(5)
N2 C7 C8 . 109.2(5)
N3 C8 C9 . 121.8(5)
N3 C8 C7 . 116.6(4)
C9 C8 C7 . 121.6(5)
C10 C9 C8 . 119.4(5)
C10 C9 H9 . 120.3
C8 C9 H9 . 120.3
C9 C10 C11 . 119.8(5)
C9 C10 H10 . 120.1
C11 C10 H10 . 120.1
C12 C11 C10 . 117.8(6)
C12 C11 H11 . 121.1
C10 C11 H11 . 121.1
N3 C12 C11 . 123.7(5)
N3 C12 H12 . 118.2
C11 C12 H12 . 118.2
O1 C13 N1 . 128.4(7)
O1 C13 C14 . 121.5(6)
N1 C13 C14 . 110.1(5)
N4 C14 C15 . 122.4(6)
N4 C14 C13 . 115.5(5)
C15 C14 C13 . 122.0(6)
C16 C15 C14 . 118.8(6)
C16 C15 H15 . 120.6
C14 C15 H15 . 120.6
C17 C16 C15 . 119.2(6)
C17 C16 H16 . 120.4
C15 C16 H16 . 120.4
C16 C17 C18 . 119.8(6)
C16 C17 H17 . 120.1
C18 C17 H17 . 120.1
N4 C18 C17 . 122.4(5)
N4 C18 H18 . 118.8
C17 C18 H18 . 118.8
N5 C19 Fe1 . 175.2(5)
N10 C20 Fe1 1_655 177.1(5)
O4 C21 H21A . 109.5
O4 C21 H21B . 109.5
H21A C21 H21B . 109.5
O4 C21 H21C . 109.5
H21A C21 H21C . 109.5
H21B C21 H21C . 109.5
O3 C22 H22A . 109.5
O3 C22 H22B . 109.5
H22A C22 H22B . 109.5
O3 C22 H22C . 109.5
H22A C22 H22C . 109.5
H22B C22 H22C . 109.5
N6 C23 C24 . 124.2(6)
N6 C23 H23 . 117.9
C24 C23 H23 . 117.9
C25 C24 C23 . 120.6(6)
C25 C24 H24 . 119.7
C23 C24 H24 . 119.7
C24 C25 C26 . 115.8(6)
C24 C25 C28 . 121.9(6)
C26 C25 C28 . 122.2(6)
C25 C26 C27 . 119.6(6)
C25 C26 H26 . 120.2
C27 C26 H26 . 120.2
N6 C27 C26 . 125.0(6)
N6 C27 H27 . 117.5
C26 C27 H27 . 117.5
C32 C28 C29 . 115.6(6)
C32 C28 C25 . 123.5(6)
C29 C28 C25 . 120.8(6)
C30 C29 C28 . 119.2(7)
C30 C29 H29 . 120.4
C28 C29 H29 . 120.4
N7 C30 C29 . 123.0(7)
N7 C30 H30 . 118.5
C29 C30 H30 . 118.5
N7 C31 C32 . 124.0(7)
N7 C31 H31 . 118.0
C32 C31 H31 . 118.0
C31 C32 C28 . 121.3(7)
C31 C32 H32 . 119.4
C28 C32 H32 . 119.4
N8 C33 C34 . 124.3(6)
N8 C33 H33 . 117.9
C34 C33 H33 . 117.9
C35 C34 C33 . 120.3(5)
C35 C34 H34 . 119.8
C33 C34 H34 . 119.8
C34 C35 C36 . 115.7(5)
C34 C35 C38 . 121.6(5)
C36 C35 C38 . 122.7(5)
C37 C36 C35 . 119.9(6)
C37 C36 H36 . 120.1
C35 C36 H36 . 120.1
N8 C37 C36 . 124.7(5)
N8 C37 H37 . 117.7
C36 C37 H37 . 117.6
C42 C38 C39 . 114.0(5)
C42 C38 C35 . 124.0(5)
C39 C38 C35 . 122.0(5)
C40 C39 C38 . 120.7(6)
C40 C39 H39 . 119.6
C38 C39 H39 . 119.6
N9 C40 C39 . 124.9(6)
N9 C40 H40 . 117.5
C39 C40 H40 . 117.5
N9 C41 C42 . 124.9(6)
N9 C41 H41 . 117.6
C42 C41 H41 . 117.6
C38 C42 C41 . 120.9(6)
C38 C42 H42 . 119.5
C41 C42 H42 . 119.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Fe1 N1 . 1.879(4)
Fe1 N2 . 1.880(4)
Fe1 C20 . 1.941(5)
Fe1 C19 . 1.951(5)
Fe1 N4 . 1.999(4)
Fe1 N3 . 2.009(4)
Mn1 N5 . 2.157(4)
Mn1 O3 . 2.165(4)
Mn1 N10 . 2.167(5)
Mn1 O4 . 2.215(3)
Mn1 N8 . 2.295(4)
Mn1 N6 . 2.343(5)
Cl1 O8 . 1.275(9)
Cl1 O6 . 1.290(10)
Cl1 O5 . 1.314(6)
Cl1 O7 . 1.371(6)
O1 C13 . 1.229(6)
O2 C7 . 1.222(6)
O3 C22 . 1.348(10)
O3 H3A . 0.8507
O4 C21 . 1.401(6)
O4 H4A . 0.8183
N1 C13 . 1.360(7)
N1 C1 . 1.376(7)
N2 C7 . 1.370(7)
N2 C6 . 1.407(7)
N3 C12 . 1.335(6)
N3 C8 . 1.350(6)
N4 C18 . 1.328(7)
N4 C14 . 1.348(6)
N5 C19 . 1.143(6)
N6 C27 . 1.311(7)
N6 C23 . 1.324(7)
N7 C31 . 1.299(8)
N7 C30 . 1.339(9)
N8 C37 . 1.306(7)
N8 C33 . 1.324(7)
N9 C41 . 1.294(7)
N9 C40 . 1.330(8)
N10 C20 1_455 1.145(6)
C1 C2 . 1.408(8)
C1 C6 . 1.417(8)
C2 C3 . 1.373(10)
C2 H2 . 0.9300
C3 C4 . 1.372(11)
C3 H3 . 0.9300
C4 C5 . 1.378(10)
C4 H4 . 0.9300
C5 C6 . 1.390(8)
C5 H5 . 0.9300
C7 C8 . 1.494(8)
C8 C9 . 1.390(7)
C9 C10 . 1.353(8)
C9 H9 . 0.9300
C10 C11 . 1.383(8)
C10 H10 . 0.9300
C11 C12 . 1.377(7)
C11 H11 . 0.9300
C12 H12 . 0.9300
C13 C14 . 1.509(9)
C14 C15 . 1.379(8)
C15 C16 . 1.358(9)
C15 H15 . 0.9300
C16 C17 . 1.355(9)
C16 H16 . 0.9300
C17 C18 . 1.370(7)
C17 H17 . 0.9300
C18 H18 . 0.9300
C21 H21A . 0.9600
C21 H21B . 0.9600
C21 H21C . 0.9600
C22 H22A . 0.9600
C22 H22B . 0.9600
C22 H22C . 0.9600
C23 C24 . 1.382(8)
C23 H23 . 0.9300
C24 C25 . 1.358(8)
C24 H24 . 0.9300
C25 C26 . 1.372(8)
C25 C28 . 1.476(8)
C26 C27 . 1.387(8)
C26 H26 . 0.9300
C27 H27 . 0.9300
C28 C32 . 1.370(8)
C28 C29 . 1.396(9)
C29 C30 . 1.391(10)
C29 H29 . 0.9300
C30 H30 . 0.9300
C31 C32 . 1.364(8)
C31 H31 . 0.9300
C32 H32 . 0.9300
C33 C34 . 1.372(8)
C33 H33 . 0.9300
C34 C35 . 1.361(8)
C34 H34 . 0.9300
C35 C36 . 1.376(7)
C35 C38 . 1.472(7)
C36 C37 . 1.375(8)
C36 H36 . 0.9300
C37 H37 . 0.9300
C38 C42 . 1.371(8)
C38 C39 . 1.380(7)
C39 C40 . 1.356(8)
C39 H39 . 0.9300
C40 H40 . 0.9300
C41 C42 . 1.377(8)
C41 H41 . 0.9300
C42 H42 . 0.9300
