#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179141 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/02/4310253.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_4310253
loop_
_publ_author_name
'Zhong-Hai Ni'
'Hui-Zhong Kou'
'Li-Fang Zhang'
'Wei-Wei Ni'
'Yun-Bo Jiang'
'Ai-Li Cui'
'Joan Ribas'
'Osamu Sato'
_publ_section_title
;
mer-[Fe(pcq)(CN)3]-: A Novel Cyanide-Containing Building Block and Its
Application to Assembling Cyanide-Bridged Trinuclear FeIII2MnII Complexes
[pcq-= 8-(Pyridine-2-carboxamido)quinoline Anion]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9631
_journal_page_last               9633
_journal_paper_doi               10.1021/ic051385v
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C57 H44 Fe2 Mn N16 O5'
_chemical_formula_weight         1199.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 101.6990(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   17.477(3)
_cell_length_b                   16.156(3)
_cell_length_c                   18.996(4)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    293(2)
_cell_volume                     5252.3(17)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.2124
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37468
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.128
_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     739
_refine_ls_number_reflns         10113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+7.1187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                8582
_reflns_number_total             10113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051385vsi20050815_120441_2.cif
_cod_data_source_block           3
_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        5252.5(16)
_cod_database_code               4310253
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
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
Fe2 Fe 0.07824(3) 0.22578(3) 0.07523(3) 0.01820(15) Uani 1 1 d . . .
Fe1 Fe 0.45531(3) 0.23328(3) 0.45608(3) 0.01843(16) Uani 1 1 d . . .
Mn1 Mn 0.27437(3) 0.05149(3) 0.25740(3) 0.01575(15) Uani 1 1 d . . .
O2 O -0.00116(17) 0.36711(16) 0.21780(14) 0.0281(6) Uani 1 1 d . . .
O1 O 0.6238(2) 0.0658(2) 0.5204(2) 0.0503(9) Uani 1 1 d . . .
O1W O 0.3530(3) 0.5540(2) 0.3193(2) 0.0568(12) Uani 1 1 d . . .
O3 O 0.1918(3) 0.7224(3) 0.1468(4) 0.0972(19) Uani 1 1 d . . .
O2W O 0.3466(4) 0.6342(4) 0.1899(3) 0.107(2) Uani 1 1 d . . .
N1 N 0.35560(19) 0.12727(18) 0.33326(17) 0.0214(7) Uani 1 1 d . . .
N3 N 0.3675(3) 0.3849(2) 0.3774(2) 0.0420(10) Uani 1 1 d . . .
N2 N 0.5487(2) 0.35565(19) 0.56719(18) 0.0298(8) Uani 1 1 d . . .
N7 N 0.5437(2) 0.2338(2) 0.40761(17) 0.0276(8) Uani 1 1 d . . .
N8 N 0.50748(18) 0.14142(18) 0.50388(16) 0.0201(6) Uani 1 1 d . . .
N9 N 0.3811(2) 0.21330(19) 0.51912(17) 0.0241(7) Uani 1 1 d . . .
N4 N 0.20328(18) 0.15253(17) 0.19947(16) 0.0194(6) Uani 1 1 d . . .
N6 N 0.1098(2) 0.0689(2) -0.0099(2) 0.0343(8) Uani 1 1 d . . .
N5 N -0.0380(2) 0.2878(2) -0.06094(18) 0.0308(8) Uani 1 1 d . . .
N10 N -0.00394(18) 0.17918(18) 0.12069(16) 0.0205(6) Uani 1 1 d . . .
N11 N 0.06474(19) 0.31894(18) 0.13087(16) 0.0215(7) Uani 1 1 d . . .
N12 N 0.15766(19) 0.29462(19) 0.04376(17) 0.0233(7) Uani 1 1 d . . .
N13 N 0.33338(18) 0.04705(18) 0.15923(17) 0.0199(6) Uani 1 1 d . . .
N14 N 0.34284(19) -0.06711(18) 0.26177(17) 0.0216(7) Uani 1 1 d . . .
N15 N 0.16595(18) -0.02399(18) 0.21280(16) 0.0202(6) Uani 1 1 d . . .
N16 N 0.2086(2) 0.0227(2) 0.34960(17) 0.0254(7) Uani 1 1 d . . .
C2 C 0.5125(2) 0.3122(2) 0.5257(2) 0.0240(8) Uani 1 1 d . . .
C3 C 0.4007(3) 0.3293(2) 0.4066(2) 0.0303(9) Uani 1 1 d . . .
C1 C 0.3922(2) 0.1661(2) 0.3775(2) 0.0204(8) Uani 1 1 d . . .
C4 C 0.1572(2) 0.1799(2) 0.15308(19) 0.0184(7) Uani 1 1 d . . .
C5 C 0.0030(2) 0.2630(2) -0.0105(2) 0.0222(8) Uani 1 1 d . . .
C6 C 0.0975(2) 0.1275(2) 0.0212(2) 0.0244(8) Uani 1 1 d . . .
C7 C 0.3165(3) 0.2545(3) 0.5234(3) 0.0376(10) Uani 1 1 d . . .
H7A H 0.3028 0.3001 0.4938 0.045 Uiso 1 1 calc R . .
C8 C 0.2684(3) 0.2323(4) 0.5705(3) 0.0494(13) Uani 1 1 d . . .
H8A H 0.2234 0.2623 0.5719 0.059 Uiso 1 1 calc R . .
C9 C 0.2886(3) 0.1656(4) 0.6144(3) 0.0517(14) Uani 1 1 d . . .
H9A H 0.2567 0.1497 0.6457 0.062 Uiso 1 1 calc R . .
C10 C 0.3572(3) 0.1207(3) 0.6129(2) 0.0396(11) Uani 1 1 d . . .
C11 C 0.3845(4) 0.0532(3) 0.6574(3) 0.0536(14) Uani 1 1 d . . .
H11A H 0.3561 0.0349 0.6908 0.064 Uiso 1 1 calc R . .
C12 C 0.4519(4) 0.0146(3) 0.6521(3) 0.0505(14) Uani 1 1 d . . .
H12A H 0.4689 -0.0296 0.6827 0.061 Uiso 1 1 calc R . .
C13 C 0.4986(3) 0.0397(2) 0.6004(2) 0.0376(11) Uani 1 1 d . . .
H13 H 0.5441 0.0116 0.5969 0.045 Uiso 1 1 calc R . .
C14 C 0.4733(2) 0.1060(2) 0.5574(2) 0.0258(8) Uani 1 1 d . . .
C15 C 0.4028(2) 0.1461(2) 0.5633(2) 0.0266(8) Uani 1 1 d . . .
C16 C 0.5778(2) 0.1200(3) 0.4889(2) 0.0309(9) Uani 1 1 d . . .
C17 C 0.5952(3) 0.1722(3) 0.4297(2) 0.0343(10) Uani 1 1 d . . .
C18 C 0.6620(3) 0.1603(4) 0.4009(3) 0.0519(14) Uani 1 1 d . . .
H18A H 0.6962 0.1169 0.4163 0.062 Uiso 1 1 calc R . .
C19 C 0.6756(4) 0.2149(5) 0.3490(3) 0.067(2) Uani 1 1 d . . .
H19A H 0.7195 0.2087 0.3288 0.080 Uiso 1 1 calc R . .
C20 C 0.6234(4) 0.2793(5) 0.3270(3) 0.066(2) Uani 1 1 d . . .
H20A H 0.6322 0.3166 0.2922 0.080 Uiso 1 1 calc R . .
C21 C 0.5582(3) 0.2871(3) 0.3577(2) 0.0414(12) Uani 1 1 d . . .
H21A H 0.5235 0.3305 0.3433 0.050 Uiso 1 1 calc R . .
C22 C 0.2016(3) 0.2785(3) -0.0037(2) 0.0317(9) Uani 1 1 d . . .
H22A H 0.1960 0.2277 -0.0272 0.038 Uiso 1 1 calc R . .
C23 C 0.2560(3) 0.3349(3) -0.0195(2) 0.0369(10) Uani 1 1 d . . .
H23A H 0.2859 0.3215 -0.0532 0.044 Uiso 1 1 calc R . .
C24 C 0.2655(3) 0.4104(3) 0.0144(2) 0.0370(10) Uani 1 1 d . . .
H24A H 0.3021 0.4480 0.0044 0.044 Uiso 1 1 calc R . .
C25 C 0.2190(3) 0.4302(2) 0.0648(2) 0.0289(9) Uani 1 1 d . . .
C26 C 0.2219(3) 0.5057(3) 0.1024(2) 0.0346(10) Uani 1 1 d . . .
H26A H 0.2568 0.5466 0.0951 0.042 Uiso 1 1 calc R . .
C27 C 0.1735(3) 0.5191(3) 0.1495(3) 0.0366(10) Uani 1 1 d . . .
H27A H 0.1770 0.5690 0.1742 0.044 Uiso 1 1 calc R . .
C28 C 0.1189(2) 0.4602(2) 0.1618(2) 0.0287(9) Uani 1 1 d . . .
H28A H 0.0862 0.4715 0.1937 0.034 Uiso 1 1 calc R . .
C29 C 0.1140(2) 0.3851(2) 0.1260(2) 0.0225(8) Uani 1 1 d . . .
C30 C 0.1647(2) 0.3703(2) 0.0776(2) 0.0231(8) Uani 1 1 d . . .
C31 C 0.0131(2) 0.3146(2) 0.17549(19) 0.0215(8) Uani 1 1 d . . .
C32 C -0.0283(2) 0.2324(2) 0.1673(2) 0.0217(8) Uani 1 1 d . . .
C33 C -0.0839(2) 0.2113(2) 0.2059(2) 0.0264(8) Uani 1 1 d . . .
H33A H -0.1004 0.2496 0.2362 0.032 Uiso 1 1 calc R . .
C34 C -0.1153(2) 0.1314(3) 0.1988(2) 0.0297(9) Uani 1 1 d . . .
H34A H -0.1527 0.1151 0.2246 0.036 Uiso 1 1 calc R . .
C35 C -0.0893(2) 0.0774(2) 0.1523(2) 0.0287(9) Uani 1 1 d . . .
H35A H -0.1087 0.0237 0.1470 0.034 Uiso 1 1 calc R . .
C36 C -0.0343(2) 0.1028(2) 0.1136(2) 0.0265(8) Uani 1 1 d . . .
H36A H -0.0181 0.0660 0.0819 0.032 Uiso 1 1 calc R . .
C37 C 0.2332(3) 0.0441(3) 0.4188(2) 0.0350(10) Uani 1 1 d . . .
H37A H 0.2819 0.0691 0.4322 0.042 Uiso 1 1 calc R . .
C38 C 0.1901(3) 0.0310(3) 0.4709(2) 0.0405(11) Uani 1 1 d . . .
H38A H 0.2099 0.0457 0.5185 0.049 Uiso 1 1 calc R . .
C39 C 0.1166(3) -0.0046(3) 0.4510(2) 0.0426(12) Uani 1 1 d . . .
H39A H 0.0852 -0.0123 0.4847 0.051 Uiso 1 1 calc R . .
C40 C 0.0911(3) -0.0284(3) 0.3809(2) 0.0346(10) Uani 1 1 d . . .
H40A H 0.0426 -0.0536 0.3667 0.041 Uiso 1 1 calc R . .
C41 C 0.1382(2) -0.0146(2) 0.3313(2) 0.0239(8) Uani 1 1 d . . .
C42 C 0.1149(2) -0.0410(2) 0.2547(2) 0.0228(8) Uani 1 1 d . . .
C43 C 0.0441(3) -0.0805(2) 0.2278(2) 0.0300(9) Uani 1 1 d . . .
H43A H 0.0089 -0.0909 0.2575 0.036 Uiso 1 1 calc R . .
C44 C 0.0266(3) -0.1040(3) 0.1560(2) 0.0317(9) Uani 1 1 d . . .
H44A H -0.0201 -0.1309 0.1372 0.038 Uiso 1 1 calc R . .
C45 C 0.0797(3) -0.0869(2) 0.1129(2) 0.0289(9) Uani 1 1 d . . .
H45A H 0.0699 -0.1026 0.0647 0.035 Uiso 1 1 calc R . .
C46 C 0.1476(2) -0.0460(2) 0.1435(2) 0.0260(8) Uani 1 1 d . . .
H46A H 0.1827 -0.0330 0.1143 0.031 Uiso 1 1 calc R . .
C47 C 0.3279(2) 0.1067(2) 0.1092(2) 0.0238(8) Uani 1 1 d . . .
H47A H 0.2949 0.1511 0.1122 0.029 Uiso 1 1 calc R . .
C48 C 0.3678(2) 0.1064(3) 0.0540(2) 0.0275(9) Uani 1 1 d . . .
H48A H 0.3628 0.1497 0.0211 0.033 Uiso 1 1 calc R . .
C49 C 0.4158(2) 0.0391(3) 0.0488(2) 0.0299(9) Uani 1 1 d . . .
H49A H 0.4431 0.0361 0.0116 0.036 Uiso 1 1 calc R . .
C50 C 0.4226(2) -0.0231(3) 0.0989(2) 0.0284(9) Uani 1 1 d . . .
H50A H 0.4548 -0.0682 0.0962 0.034 Uiso 1 1 calc R . .
C51 C 0.3809(2) -0.0180(2) 0.1541(2) 0.0218(8) Uani 1 1 d . . .
C52 C 0.3845(2) -0.0815(2) 0.2106(2) 0.0256(8) Uani 1 1 d . . .
C53 C 0.4292(3) -0.1540(3) 0.2110(3) 0.0404(11) Uani 1 1 d . . .
H53A H 0.4580 -0.1636 0.1757 0.048 Uiso 1 1 calc R . .
C54 C 0.4290(3) -0.2110(3) 0.2660(3) 0.0466(13) Uani 1 1 d . . .
H54A H 0.4586 -0.2591 0.2682 0.056 Uiso 1 1 calc R . .
C55 C 0.3855(3) -0.1963(3) 0.3168(3) 0.0392(11) Uani 1 1 d . . .
H55A H 0.3843 -0.2345 0.3531 0.047 Uiso 1 1 calc R . .
C56 C 0.3431(2) -0.1235(2) 0.3132(2) 0.0275(9) Uani 1 1 d . . .
H56A H 0.3136 -0.1136 0.3479 0.033 Uiso 1 1 calc R . .
C57 C 0.1812(7) 0.7409(5) 0.2152(5) 0.110(3) Uani 1 1 d . . .
H100 H 0.383(4) 0.577(4) 0.352(4) 0.061(19) Uiso 1 1 d . . .
H101 H 0.341(3) 0.505(4) 0.334(3) 0.057(17) Uiso 1 1 d . . .
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'
Cr Cr 0.3209 0.6236 '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
N11 Fe2 C4 91.62(14) . . ?
N11 Fe2 C6 176.88(15) . . ?
C4 Fe2 C6 85.35(15) . . ?
N11 Fe2 N12 83.96(14) . . ?
C4 Fe2 N12 90.62(14) . . ?
C6 Fe2 N12 95.30(15) . . ?
N11 Fe2 C5 94.70(14) . . ?
C4 Fe2 C5 173.44(14) . . ?
C6 Fe2 C5 88.31(15) . . ?
N12 Fe2 C5 88.30(15) . . ?
N11 Fe2 N10 82.76(13) . . ?
C4 Fe2 N10 89.38(13) . . ?
C6 Fe2 N10 97.95(15) . . ?
N12 Fe2 N10 166.71(13) . . ?
C5 Fe2 N10 93.15(15) . . ?
N8 Fe1 N7 82.99(14) . . ?
N8 Fe1 C3 179.75(17) . . ?
N7 Fe1 C3 97.22(17) . . ?
N8 Fe1 C2 93.24(14) . . ?
N7 Fe1 C2 88.37(15) . . ?
C3 Fe1 C2 86.62(16) . . ?
N8 Fe1 N9 83.76(13) . . ?
N7 Fe1 N9 166.58(15) . . ?
C3 Fe1 N9 96.04(16) . . ?
C2 Fe1 N9 90.29(15) . . ?
N8 Fe1 C1 94.14(14) . . ?
N7 Fe1 C1 91.13(14) . . ?
C3 Fe1 C1 86.01(15) . . ?
C2 Fe1 C1 172.49(15) . . ?
N9 Fe1 C1 91.91(14) . . ?
N1 Mn1 N4 98.02(11) . . ?
N1 Mn1 N14 100.57(12) . . ?
N4 Mn1 N14 152.82(11) . . ?
N1 Mn1 N15 158.55(12) . . ?
N4 Mn1 N15 82.43(11) . . ?
N14 Mn1 N15 87.34(11) . . ?
N1 Mn1 N13 102.33(12) . . ?
N4 Mn1 N13 85.33(11) . . ?
N14 Mn1 N13 71.46(11) . . ?
N15 Mn1 N13 99.08(11) . . ?
N1 Mn1 N16 88.27(12) . . ?
N4 Mn1 N16 102.08(12) . . ?
N14 Mn1 N16 98.15(12) . . ?
N15 Mn1 N16 70.79(11) . . ?
N13 Mn1 N16 166.21(11) . . ?
H100 O1W H101 109(6) . . ?
C1 N1 Mn1 172.5(3) . . ?
C21 N7 C17 119.0(4) . . ?
C21 N7 Fe1 128.0(4) . . ?
C17 N7 Fe1 113.1(3) . . ?
C16 N8 C14 125.7(3) . . ?
C16 N8 Fe1 118.0(3) . . ?
C14 N8 Fe1 115.9(3) . . ?
C7 N9 C15 119.4(4) . . ?
C7 N9 Fe1 129.1(3) . . ?
C15 N9 Fe1 111.5(3) . . ?
C4 N4 Mn1 154.1(3) . . ?
C36 N10 C32 118.5(3) . . ?
C36 N10 Fe2 128.1(3) . . ?
C32 N10 Fe2 113.3(2) . . ?
C31 N11 C29 125.5(3) . . ?
C31 N11 Fe2 118.9(2) . . ?
C29 N11 Fe2 115.4(3) . . ?
C22 N12 C30 119.0(3) . . ?
C22 N12 Fe2 129.8(3) . . ?
C30 N12 Fe2 111.3(3) . . ?
C47 N13 C51 117.5(3) . . ?
C47 N13 Mn1 124.8(2) . . ?
C51 N13 Mn1 117.6(2) . . ?
C56 N14 C52 119.2(3) . . ?
C56 N14 Mn1 122.1(3) . . ?
C52 N14 Mn1 118.8(2) . . ?
C46 N15 C42 118.3(3) . . ?
C46 N15 Mn1 121.7(3) . . ?
C42 N15 Mn1 119.7(2) . . ?
C37 N16 C41 117.5(4) . . ?
C37 N16 Mn1 125.1(3) . . ?
C41 N16 Mn1 117.3(2) . . ?
N2 C2 Fe1 176.8(4) . . ?
N3 C3 Fe1 178.8(4) . . ?
N1 C1 Fe1 179.1(3) . . ?
N4 C4 Fe2 179.3(3) . . ?
N5 C5 Fe2 176.3(4) . . ?
N6 C6 Fe2 178.9(4) . . ?
N9 C7 C8 122.8(5) . . ?
N9 C7 H7A 118.6 . . ?
C8 C7 H7A 118.6 . . ?
C9 C8 C7 118.8(5) . . ?
C9 C8 H8A 120.6 . . ?
C7 C8 H8A 120.6 . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
C11 C10 C9 125.2(5) . . ?
C11 C10 C15 117.3(5) . . ?
C9 C10 C15 117.5(4) . . ?
C12 C11 C10 120.6(5) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 C13 122.4(4) . . ?
C11 C12 H12A 118.8 . . ?
C13 C12 H12A 118.8 . . ?
C14 C13 C12 117.7(5) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C13 C14 N8 128.4(4) . . ?
C13 C14 C15 119.5(4) . . ?
N8 C14 C15 112.1(3) . . ?
N9 C15 C10 120.8(4) . . ?
N9 C15 C14 116.7(3) . . ?
C10 C15 C14 122.5(4) . . ?
O1 C16 N8 126.5(4) . . ?
O1 C16 C17 123.2(4) . . ?
N8 C16 C17 110.3(4) . . ?
N7 C17 C18 122.4(5) . . ?
N7 C17 C16 115.3(4) . . ?
C18 C17 C16 122.2(5) . . ?
C19 C18 C17 118.0(6) . . ?
C19 C18 H18A 121.0 . . ?
C17 C18 H18A 121.0 . . ?
C18 C19 C20 119.7(5) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C21 C20 C19 119.1(5) . . ?
C21 C20 H20A 120.4 . . ?
C19 C20 H20A 120.4 . . ?
N7 C21 C20 121.7(6) . . ?
N7 C21 H21A 119.1 . . ?
C20 C21 H21A 119.1 . . ?
N12 C22 C23 122.3(4) . . ?
N12 C22 H22A 118.9 . . ?
C23 C22 H22A 118.9 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 119.2(4) . . ?
C23 C24 H24A 120.4 . . ?
C25 C24 H24A 120.4 . . ?
C26 C25 C30 117.5(4) . . ?
C26 C25 C24 125.0(4) . . ?
C30 C25 C24 117.5(4) . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 122.4(4) . . ?
C26 C27 H27A 118.8 . . ?
C28 C27 H27A 118.8 . . ?
C29 C28 C27 119.3(4) . . ?
C29 C28 H28A 120.4 . . ?
C27 C28 H28A 120.4 . . ?
C28 C29 N11 128.3(4) . . ?
C28 C29 C30 118.7(4) . . ?
N11 C29 C30 113.0(3) . . ?
N12 C30 C25 121.9(4) . . ?
N12 C30 C29 116.3(3) . . ?
C25 C30 C29 121.8(4) . . ?
O2 C31 N11 128.3(4) . . ?
O2 C31 C32 121.4(3) . . ?
N11 C31 C32 110.3(3) . . ?
N10 C32 C33 122.6(3) . . ?
N10 C32 C31 114.7(3) . . ?
C33 C32 C31 122.7(3) . . ?
C32 C33 C34 118.9(4) . . ?
C32 C33 H33A 120.5 . . ?
C34 C33 H33A 120.5 . . ?
C35 C34 C33 118.0(4) . . ?
C35 C34 H34A 121.0 . . ?
C33 C34 H34A 121.0 . . ?
C34 C35 C36 120.4(4) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
N10 C36 C35 121.5(4) . . ?
N10 C36 H36A 119.3 . . ?
C35 C36 H36A 119.3 . . ?
N16 C37 C38 123.4(4) . . ?
N16 C37 H37A 118.3 . . ?
C38 C37 H37A 118.3 . . ?
C37 C38 C39 118.7(4) . . ?
C37 C38 H38A 120.7 . . ?
C39 C38 H38A 120.7 . . ?
C40 C39 C38 118.7(4) . . ?
C40 C39 H39A 120.7 . . ?
C38 C39 H39A 120.7 . . ?
C39 C40 C41 119.7(4) . . ?
C39 C40 H40A 120.2 . . ?
C41 C40 H40A 120.2 . . ?
N16 C41 C40 122.0(4) . . ?
N16 C41 C42 115.7(3) . . ?
C40 C41 C42 122.3(4) . . ?
N15 C42 C43 121.7(4) . . ?
N15 C42 C41 115.9(3) . . ?
C43 C42 C41 122.3(4) . . ?
C44 C43 C42 119.1(4) . . ?
C44 C43 H43A 120.4 . . ?
C42 C43 H43A 120.4 . . ?
C45 C44 C43 119.1(4) . . ?
C45 C44 H44A 120.4 . . ?
C43 C44 H44A 120.4 . . ?
C46 C45 C44 117.9(4) . . ?
C46 C45 H45A 121.1 . . ?
C44 C45 H45A 121.1 . . ?
N15 C46 C45 123.8(4) . . ?
N15 C46 H46A 118.1 . . ?
C45 C46 H46A 118.1 . . ?
N13 C47 C48 124.4(4) . . ?
N13 C47 H47A 117.8 . . ?
C48 C47 H47A 117.8 . . ?
C47 C48 C49 117.7(4) . . ?
C47 C48 H48A 121.2 . . ?
C49 C48 H48A 121.2 . . ?
C50 C49 C48 119.4(4) . . ?
C50 C49 H49A 120.3 . . ?
C48 C49 H49A 120.3 . . ?
C49 C50 C51 119.6(4) . . ?
C49 C50 H50A 120.2 . . ?
C51 C50 H50A 120.2 . . ?
N13 C51 C50 121.4(4) . . ?
N13 C51 C52 115.0(3) . . ?
C50 C51 C52 123.6(3) . . ?
N14 C52 C53 121.4(4) . . ?
N14 C52 C51 117.0(3) . . ?
C53 C52 C51 121.6(4) . . ?
C54 C53 C52 117.9(4) . . ?
C54 C53 H53A 121.0 . . ?
C52 C53 H53A 121.0 . . ?
C55 C54 C53 120.1(4) . . ?
C55 C54 H54A 119.9 . . ?
C53 C54 H54A 119.9 . . ?
C54 C55 C56 118.9(4) . . ?
C54 C55 H55A 120.6 . . ?
C56 C55 H55A 120.6 . . ?
N14 C56 C55 122.6(4) . . ?
N14 C56 H56A 118.7 . . ?
C55 C56 H56A 118.7 . . ?
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
Fe2 N11 1.881(3) . ?
Fe2 C4 1.953(4) . ?
Fe2 C6 1.957(4) . ?
Fe2 N12 1.964(3) . ?
Fe2 C5 1.969(4) . ?
Fe2 N10 1.969(3) . ?
Fe1 N8 1.877(3) . ?
Fe1 N7 1.953(3) . ?
Fe1 C3 1.959(4) . ?
Fe1 C2 1.959(4) . ?
Fe1 N9 1.963(3) . ?
Fe1 C1 1.989(4) . ?
Mn1 N1 2.182(3) . ?
Mn1 N4 2.206(3) . ?
Mn1 N14 2.252(3) . ?
Mn1 N15 2.268(3) . ?
Mn1 N13 2.308(3) . ?
Mn1 N16 2.328(3) . ?
O2 C31 1.228(4) . ?
O1 C16 1.256(5) . ?
O1W H100 0.81(7) . ?
O1W H101 0.87(6) . ?
O3 C57 1.381(10) . ?
N1 C1 1.137(5) . ?
N3 C3 1.150(5) . ?
N2 C2 1.145(5) . ?
N7 C21 1.342(6) . ?
N7 C17 1.349(6) . ?
N8 C16 1.361(5) . ?
N8 C14 1.401(5) . ?
N9 C7 1.327(6) . ?
N9 C15 1.377(5) . ?
N4 C4 1.154(5) . ?
N6 C6 1.158(5) . ?
N5 C5 1.145(5) . ?
N10 C36 1.340(5) . ?
N10 C32 1.362(5) . ?
N11 C31 1.360(5) . ?
N11 C29 1.386(5) . ?
N12 C22 1.323(5) . ?
N12 C30 1.376(5) . ?
N13 C47 1.343(5) . ?
N13 C51 1.355(5) . ?
N14 C56 1.336(5) . ?
N14 C52 1.347(5) . ?
N15 C46 1.338(5) . ?
N15 C42 1.339(5) . ?
N16 C37 1.342(5) . ?
N16 C41 1.351(5) . ?
C7 C8 1.392(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.365(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.406(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.402(7) . ?
C10 C15 1.413(6) . ?
C11 C12 1.354(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.457(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.366(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.417(6) . ?
C16 C17 1.485(7) . ?
C17 C18 1.400(6) . ?
C18 C19 1.378(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.391(10) . ?
C19 H19A 0.9300 . ?
C20 C21 1.388(8) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.393(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.373(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.412(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.409(6) . ?
C25 C30 1.411(6) . ?
C26 C27 1.367(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.400(6) . ?
C27 H27A 0.9300 . ?
C28 C29 1.386(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.421(6) . ?
C31 C32 1.505(5) . ?
C32 C33 1.374(6) . ?
C33 C34 1.399(6) . ?
C33 H33A 0.9300 . ?
C34 C35 1.383(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.385(6) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.377(6) . ?
C37 H37A 0.9300 . ?
C38 C39 1.389(7) . ?
C38 H38A 0.9300 . ?
C39 C40 1.371(6) . ?
C39 H39A 0.9300 . ?
C40 C41 1.389(6) . ?
C40 H40A 0.9300 . ?
C41 C42 1.492(5) . ?
C42 C43 1.394(6) . ?
C43 C44 1.388(6) . ?
C43 H43A 0.9300 . ?
C44 C45 1.385(6) . ?
C44 H44A 0.9300 . ?
C45 C46 1.380(6) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C48 1.372(5) . ?
C47 H47A 0.9300 . ?
C48 C49 1.389(6) . ?
C48 H48A 0.9300 . ?
C49 C50 1.373(6) . ?
C49 H49A 0.9300 . ?
C50 C51 1.395(5) . ?
C50 H50A 0.9300 . ?
C51 C52 1.477(5) . ?
C52 C53 1.408(6) . ?
C53 C54 1.393(7) . ?
C53 H53A 0.9300 . ?
C54 C55 1.365(7) . ?
C54 H54A 0.9300 . ?
C55 C56 1.383(6) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
