#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:21:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179478 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/75/4337548.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_4337548
loop_
_publ_author_name
'Shen, Xiaoping'
'Zhou, Hongbo'
'Yan, Jiahao'
'Li, Yanfeng'
'Zhou, Hu'
_publ_section_title
;
 Syntheses, crystal structures, and magnetic properties of four new
 cyano-bridged bimetallic complexes based on the mer-[Fe(III)(qcq)(CN)3]-
 building block.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              116
_journal_page_last               127
_journal_paper_doi               10.1021/ic401753y
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C78 H56 Fe2 Mn2 N16 O6, 4(H2 O)'
_chemical_formula_sum            'C78 H64 Fe2 Mn2 N16 O10'
_chemical_formula_weight         1607.03
_chemical_name_systematic
; 
 ? 
;
_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                 105.385(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6439(15)
_cell_length_b                   23.7322(17)
_cell_length_c                   20.535(2)
_cell_measurement_reflns_used    5719
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.11
_cell_volume                     8290.5(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53089
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         16300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.06P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                11635
_reflns_number_total             16300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401753y_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        8290.4(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4337548
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
C1 C 0.19790(18) 0.65996(14) 0.13213(16) 0.0507(8) Uani 1 1 d .
C2 C 0.19305(16) 0.63384(14) 0.31944(16) 0.0473(7) Uani 1 1 d .
C3 C 0.19676(18) 0.57303(15) 0.21152(17) 0.0523(8) Uani 1 1 d .
C4 C 0.2832(2) 0.29515(16) 0.23258(17) 0.0561(8) Uani 1 1 d .
C5 C 0.3441(2) 0.20405(16) 0.17440(16) 0.0594(9) Uani 1 1 d .
C6 C 0.2595(2) 0.24544(15) 0.33575(16) 0.0558(8) Uani 1 1 d .
C7 C 0.36369(19) 0.60299(15) 0.26266(17) 0.0568(9) Uani 1 1 d .
H7 H 0.3417 0.5668 0.2501 0.068 Uiso 1 1 calc R
C8 C 0.44443(18) 0.60900(14) 0.28666(17) 0.0526(8) Uani 1 1 d .
H8 H 0.4773 0.5768 0.2908 0.063 Uiso 1 1 calc R
C9 C 0.47753(19) 0.66097(15) 0.30451(15) 0.0506(8) Uani 1 1 d .
H9 H 0.5329 0.6647 0.3210 0.061 Uiso 1 1 calc R
C10 C 0.42897(19) 0.70842(14) 0.29829(15) 0.0510(8) Uani 1 1 d .
C11 C 0.34790(19) 0.70073(13) 0.27441(14) 0.0470(7) Uani 1 1 d .
C12 C 0.29699(19) 0.74916(15) 0.26790(16) 0.0532(8) Uani 1 1 d .
C13 C 0.32968(19) 0.80093(14) 0.28493(16) 0.0520(8) Uani 1 1 d .
H13 H 0.2967 0.8332 0.2795 0.062 Uiso 1 1 calc R
C14 C 0.4099(2) 0.80731(15) 0.31001(17) 0.0580(8) Uani 1 1 d .
H14 H 0.4310 0.8436 0.3237 0.070 Uiso 1 1 calc R
C15 C 0.4597(2) 0.76208(15) 0.31546(17) 0.0570(8) Uani 1 1 d .
H15 H 0.5149 0.7674 0.3309 0.068 Uiso 1 1 calc R
C16 C 0.1571(2) 0.76615(16) 0.22996(18) 0.0612(9) Uani 1 1 d .
C17 C 0.08064(19) 0.73634(14) 0.20394(16) 0.0534(8) Uani 1 1 d .
C18 C 0.00875(18) 0.76368(14) 0.18422(15) 0.0490(7) Uani 1 1 d .
H18 H 0.0064 0.8037 0.1847 0.059 Uiso 1 1 calc R
C19 C -0.06022(19) 0.73209(14) 0.16367(16) 0.0551(8) Uani 1 1 d .
H19 H -0.1098 0.7504 0.1500 0.066 Uiso 1 1 calc R
C20 C -0.05577(18) 0.67420(15) 0.16335(16) 0.0535(8) Uani 1 1 d .
C21 C 0.01572(18) 0.64606(14) 0.18418(16) 0.0508(8) Uani 1 1 d .
C22 C 0.0192(2) 0.58849(16) 0.1847(2) 0.0674(10) Uani 1 1 d .
H22 H 0.0686 0.5700 0.1996 0.081 Uiso 1 1 calc R
C23 C -0.04889(19) 0.55712(16) 0.16375(18) 0.0606(9) Uani 1 1 d .
H23 H -0.0462 0.5171 0.1634 0.073 Uiso 1 1 calc R
C24 C -0.12138(19) 0.58401(15) 0.14319(18) 0.0589(9) Uani 1 1 d .
H24 H -0.1682 0.5624 0.1298 0.071 Uiso 1 1 calc R
C25 C -0.12534(19) 0.64291(15) 0.14225(16) 0.0529(8) Uani 1 1 d .
H25 H -0.1746 0.6615 0.1275 0.063 Uiso 1 1 calc R
C26 C 0.0925(2) 0.42473(14) 0.10032(19) 0.0608(9) Uani 1 1 d .
C27 C 0.0587(2) 0.42950(13) 0.03112(18) 0.0577(9) Uani 1 1 d .
H27 H 0.0913 0.4362 0.0018 0.069 Uiso 1 1 calc R
C28 C -0.0210(2) 0.42467(15) 0.00453(17) 0.0621(10) Uani 1 1 d .
H28 H -0.0435 0.4285 -0.0427 0.075 Uiso 1 1 calc R
C29 C -0.0688(2) 0.41410(15) 0.0477(2) 0.0665(10) Uani 1 1 d .
H29 H -0.1239 0.4097 0.0295 0.080 Uiso 1 1 calc R
C30 C -0.0367(2) 0.40997(14) 0.11654(19) 0.0631(9) Uani 1 1 d .
H30 H -0.0700 0.4047 0.1456 0.076 Uiso 1 1 calc R
C31 C 0.0445(2) 0.41356(15) 0.14367(18) 0.0631(9) Uani 1 1 d .
C32 C 0.0691(2) 0.41144(16) 0.2146(2) 0.0655(10) Uani 1 1 d .
H32 H 0.0309 0.4077 0.2394 0.079 Uiso 1 1 calc R
C33 C 0.1634(2) 0.40314(17) 0.3222(2) 0.0683(10) Uani 1 1 d .
H33A H 0.1759 0.3628 0.3316 0.082 Uiso 1 1 calc R
H33B H 0.1182 0.4132 0.3399 0.082 Uiso 1 1 calc R
C34 C 0.2337(2) 0.43935(17) 0.35431(19) 0.0671(10) Uani 1 1 d .
H34 H 0.2155 0.4784 0.3603 0.081 Uiso 1 1 calc R
C35 C 0.3613(2) 0.44631(14) 0.33682(19) 0.0614(9) Uani 1 1 d .
H35 H 0.3791 0.4463 0.3847 0.074 Uiso 1 1 calc R
C36 C 0.4223(2) 0.45213(15) 0.29918(19) 0.0621(9) Uani 1 1 d .
C37 C 0.4992(2) 0.45304(15) 0.3354(2) 0.0638(9) Uani 1 1 d .
H37 H 0.5125 0.4514 0.3833 0.077 Uiso 1 1 calc R
C38 C 0.5579(2) 0.45643(15) 0.3020(2) 0.0654(10) Uani 1 1 d .
H38 H 0.6114 0.4567 0.3274 0.079 Uiso 1 1 calc R
C39 C 0.5396(2) 0.45947(15) 0.2322(2) 0.0639(9) Uani 1 1 d .
H39 H 0.5801 0.4624 0.2098 0.077 Uiso 1 1 calc R
C40 C 0.4614(2) 0.45825(15) 0.1954(2) 0.0617(9) Uani 1 1 d .
H40 H 0.4486 0.4594 0.1475 0.074 Uiso 1 1 calc R
C41 C 0.4009(2) 0.45529(12) 0.22794(17) 0.0521(8) Uani 1 1 d .
C42 C 0.4589(2) 0.29629(15) 0.31052(18) 0.0593(9) Uani 1 1 d .
H42 H 0.4309 0.3289 0.2905 0.071 Uiso 1 1 calc R
C43 C 0.5367(2) 0.30172(15) 0.34595(17) 0.0629(9) Uani 1 1 d .
H43 H 0.5612 0.3377 0.3520 0.076 Uiso 1 1 calc R
C44 C 0.5792(2) 0.25304(16) 0.37305(16) 0.0589(9) Uani 1 1 d .
H44 H 0.6336 0.2556 0.3958 0.071 Uiso 1 1 calc R
C45 C 0.5418(2) 0.20195(15) 0.36648(17) 0.0603(9) Uani 1 1 d .
C46 C 0.4625(2) 0.19661(16) 0.33088(18) 0.0651(10) Uani 1 1 d .
C47 C 0.42599(19) 0.14480(14) 0.32450(16) 0.0508(8) Uani 1 1 d .
C48 C 0.4669(2) 0.09699(16) 0.35268(18) 0.0609(9) Uani 1 1 d .
H48 H 0.4412 0.0615 0.3480 0.073 Uiso 1 1 calc R
C49 C 0.5458(2) 0.10131(15) 0.38796(18) 0.0597(9) Uani 1 1 d .
H49 H 0.5738 0.0685 0.4071 0.072 Uiso 1 1 calc R
C50 C 0.5839(2) 0.15264(16) 0.39541(16) 0.0601(9) Uani 1 1 d .
H50 H 0.6378 0.1551 0.4196 0.072 Uiso 1 1 calc R
C51 C 0.3100(2) 0.10183(15) 0.27506(18) 0.0571(9) Uani 1 1 d .
C52 C 0.2278(2) 0.11556(16) 0.23348(19) 0.0615(9) Uani 1 1 d .
C53 C 0.1678(2) 0.07516(14) 0.21052(18) 0.0563(8) Uani 1 1 d .
H53 H 0.1796 0.0361 0.2153 0.068 Uiso 1 1 calc R
C54 C 0.0925(2) 0.09270(16) 0.18125(19) 0.0621(9) Uani 1 1 d .
H54 H 0.0520 0.0655 0.1668 0.075 Uiso 1 1 calc R
C55 C 0.0742(2) 0.14981(16) 0.17238(17) 0.0634(9) Uani 1 1 d .
C56 C 0.1343(2) 0.18974(15) 0.19596(17) 0.0556(8) Uani 1 1 d .
C57 C 0.1155(2) 0.24704(15) 0.18717(18) 0.0599(9) Uani 1 1 d .
H57 H 0.1552 0.2748 0.2020 0.072 Uiso 1 1 calc R
C58 C 0.03933(19) 0.26298(15) 0.15701(16) 0.0544(8) Uani 1 1 d .
H58 H 0.0269 0.3019 0.1503 0.065 Uiso 1 1 calc R
C59 C -0.0191(2) 0.22355(17) 0.13647(18) 0.0635(9) Uani 1 1 d .
H59 H -0.0716 0.2354 0.1169 0.076 Uiso 1 1 calc R
C60 C -0.0022(2) 0.16771(15) 0.14401(17) 0.0572(9) Uani 1 1 d .
H60 H -0.0430 0.1407 0.1297 0.069 Uiso 1 1 calc R
C61 C 0.44039(19) 0.15135(14) 0.00948(16) 0.0518(8) Uani 1 1 d .
C62 C 0.4694(2) 0.09662(16) 0.01441(19) 0.0648(10) Uani 1 1 d .
H62 H 0.4339 0.0657 0.0065 0.078 Uiso 1 1 calc R
C63 C 0.5498(2) 0.08672(15) 0.03086(18) 0.0571(8) Uani 1 1 d .
H63 H 0.5695 0.0492 0.0355 0.069 Uiso 1 1 calc R
C64 C 0.6008(2) 0.13173(16) 0.04036(18) 0.0614(9) Uani 1 1 d .
H64 H 0.6558 0.1251 0.0499 0.074 Uiso 1 1 calc R
C65 C 0.5730(2) 0.18655(15) 0.03623(15) 0.0539(8) Uani 1 1 d .
H65 H 0.6088 0.2172 0.0444 0.065 Uiso 1 1 calc R
C66 C 0.4918(2) 0.19664(16) 0.01993(17) 0.0589(9) Uani 1 1 d .
C67 C 0.4660(2) 0.25636(15) 0.01737(15) 0.0522(8) Uani 1 1 d .
H67 H 0.5043 0.2849 0.0190 0.063 Uiso 1 1 calc R
C68 C 0.3701(2) 0.33349(15) 0.0112(2) 0.0625(9) Uani 1 1 d .
H68 H 0.3483 0.3455 -0.0368 0.075 Uiso 1 1 calc R
C69 C 0.3076(2) 0.33880(14) 0.04808(19) 0.0579(8) Uani 1 1 d .
H69A H 0.3306 0.3358 0.0975 0.069 Uiso 1 1 calc R
H69B H 0.2800 0.3754 0.0380 0.069 Uiso 1 1 calc R
C70 C 0.1785(2) 0.29950(14) 0.02083(15) 0.0498(7) Uani 1 1 d .
H70 H 0.1624 0.3355 0.0323 0.060 Uiso 1 1 calc R
C71 C 0.11832(18) 0.25439(13) 0.00109(14) 0.0447(7) Uani 1 1 d .
C72 C 0.0428(2) 0.27103(15) -0.00587(17) 0.0556(8) Uani 1 1 d .
H72 H 0.0322 0.3097 0.0001 0.067 Uiso 1 1 calc R
C73 C -0.0195(2) 0.23298(15) -0.02147(18) 0.0615(9) Uani 1 1 d .
H73 H -0.0718 0.2450 -0.0250 0.074 Uiso 1 1 calc R
C74 C -0.0029(2) 0.17687(16) -0.03174(19) 0.0638(9) Uani 1 1 d .
H74 H -0.0445 0.1503 -0.0434 0.077 Uiso 1 1 calc R
C75 C 0.0742(2) 0.15922(16) -0.02506(17) 0.0580(9) Uani 1 1 d .
H75 H 0.0848 0.1207 -0.0315 0.070 Uiso 1 1 calc R
C76 C 0.13643(19) 0.19843(13) -0.00874(16) 0.0471(7) Uani 1 1 d .
C77 C 0.2764(2) 0.41559(17) 0.4227(2) 0.0720(10) Uani 1 1 d .
H77B H 0.3134 0.4437 0.4479 0.108 Uiso 1 1 calc R
H77C H 0.3051 0.3816 0.4165 0.108 Uiso 1 1 calc R
H77A H 0.2381 0.4062 0.4480 0.108 Uiso 1 1 calc R
C78 C 0.4400(2) 0.36977(16) 0.04391(18) 0.0630(9) Uani 1 1 d .
H78B H 0.4751 0.3723 0.0141 0.094 Uiso 1 1 calc R
H78C H 0.4685 0.3530 0.0871 0.094 Uiso 1 1 calc R
H78A H 0.4220 0.4076 0.0518 0.094 Uiso 1 1 calc R
Fe1 Fe 0.19932(3) 0.65319(2) 0.22721(2) 0.04672(12) Uani 1 1 d .
Fe2 Fe 0.30264(3) 0.21869(2) 0.25807(2) 0.04750(12) Uani 1 1 d .
Mn1 Mn 0.23527(3) 0.43381(2) 0.21131(3) 0.06074(15) Uani 1 1 d .
Mn2 Mn 0.30186(3) 0.22119(2) 0.00380(2) 0.04547(12) Uani 1 1 d .
N1 N 0.20182(17) 0.66644(13) 0.07787(14) 0.0607(7) Uani 1 1 d .
N2 N 0.19190(16) 0.62551(13) 0.37439(14) 0.0561(7) Uani 1 1 d .
N3 N 0.20128(17) 0.52502(13) 0.20803(15) 0.0605(7) Uani 1 1 d .
N4 N 0.27410(17) 0.34307(13) 0.22071(14) 0.0598(7) Uani 1 1 d .
N5 N 0.33557(17) 0.20838(11) 0.11744(13) 0.0534(7) Uani 1 1 d .
N6 N 0.26859(14) 0.24171(11) -0.10761(12) 0.0466(6) Uani 1 1 d .
N7 N 0.31590(14) 0.64842(12) 0.25703(12) 0.0481(6) Uani 1 1 d .
N8 N 0.21771(16) 0.73066(12) 0.24307(14) 0.0570(7) Uani 1 1 d .
N9 N 0.08541(15) 0.67827(11) 0.20426(12) 0.0506(7) Uani 1 1 d .
N10 N 0.14474(18) 0.41459(12) 0.24769(16) 0.0643(8) Uani 1 1 d .
N11 N 0.28839(18) 0.44140(15) 0.31134(16) 0.0711(9) Uani 1 1 d .
N12 N 0.42029(17) 0.24497(13) 0.30307(15) 0.0617(7) Uani 1 1 d .
N13 N 0.35546(16) 0.15011(12) 0.29055(15) 0.0548(7) Uani 1 1 d .
N14 N 0.21166(17) 0.17216(13) 0.22487(15) 0.0619(8) Uani 1 1 d .
N15 N 0.39399(17) 0.27200(12) 0.01302(13) 0.0565(7) Uani 1 1 d .
N16 N 0.25339(16) 0.29175(11) 0.02318(12) 0.0505(6) Uani 1 1 d .
O1 O 0.16362(14) 0.81783(11) 0.23416(12) 0.0657(6) Uani 1 1 d .
O2 O 0.32780(14) 0.45332(10) 0.18728(12) 0.0630(6) Uani 1 1 d .
O3 O 0.17284(14) 0.42424(10) 0.12189(12) 0.0616(6) Uani 1 1 d .
O4 O 0.33349(14) 0.05337(10) 0.28920(13) 0.0633(6) Uani 1 1 d .
O5 O 0.35964(13) 0.15693(10) -0.00774(11) 0.0587(6) Uani 1 1 d .
O6 O 0.20902(12) 0.17898(9) -0.00408(10) 0.0493(5) Uani 1 1 d .
O1W O 0.2594(3) 0.6840(2) 0.9629(3) 0.0522(13) Uani 0.40 1 d P
H1X H 0.2460 0.6820 0.9200 0.078 Uiso 0.40 1 d PR
H1Y H 0.2606 0.7183 0.9749 0.078 Uiso 0.40 1 d PR
O2W O 0.0803(4) 0.9201(2) 0.2164(3) 0.0638(15) Uani 0.40 1 d P
H2X H 0.0877 0.9555 0.2177 0.096 Uiso 0.40 1 d PR
H2Y H 0.1107 0.9045 0.1960 0.096 Uiso 0.40 1 d PR
O3W O 0.3110(3) 0.4873(3) 0.0513(3) 0.0613(15) Uani 0.40 1 d P
H3X H 0.2946 0.5183 0.0633 0.092 Uiso 0.40 1 d PR
H3Y H 0.3078 0.4883 0.0093 0.092 Uiso 0.40 1 d PR
O4W O 0.2873(4) 0.0585(3) 0.0842(3) 0.0696(17) Uani 0.40 1 d P
H4X H 0.3036 0.0486 0.1254 0.104 Uiso 0.40 1 d PR
H4Y H 0.2401 0.0474 0.0685 0.104 Uiso 0.40 1 d PR
O5W O 0.0154(3) 0.9735(3) 0.0949(3) 0.0654(17) Uani 0.40 1 d P
H5X H 0.0257 0.9385 0.0945 0.098 Uiso 0.40 1 d PR
H5Y H -0.0275 0.9780 0.1056 0.098 Uiso 0.40 1 d PR
O6W O 0.1090(3) -0.0011(2) 0.0199(3) 0.0523(13) Uani 0.40 1 d P
H6X H 0.1081 0.0343 0.0131 0.078 Uiso 0.40 1 d PR
H6Y H 0.0937 -0.0181 -0.0177 0.078 Uiso 0.40 1 d PR
O7W O 0.2301(3) 0.6354(3) 0.5594(3) 0.0639(16) Uani 0.40 1 d P
H7X H 0.2227 0.6579 0.5261 0.096 Uiso 0.40 1 d PR
H7Y H 0.1951 0.6098 0.5508 0.096 Uiso 0.40 1 d PR
O8W O 0.2350(3) 0.9571(3) 0.3189(3) 0.0616(15) Uani 0.40 1 d P
H8X H 0.2576 0.9831 0.3455 0.092 Uiso 0.40 1 d PR
H8Y H 0.2599 0.9512 0.2894 0.092 Uiso 0.40 1 d PR
O9W O 0.3349(4) 0.9007(2) 0.4079(3) 0.0605(15) Uani 0.40 1 d P
H9X H 0.3194 0.8989 0.4437 0.091 Uiso 0.40 1 d PR
H9Y H 0.3381 0.8677 0.3929 0.091 Uiso 0.40 1 d PR
O10W O 0.5698(3) 0.0149(3) 0.5296(3) 0.0629(17) Uani 0.40 1 d P
H10X H 0.6067 0.0093 0.5652 0.094 Uiso 0.40 1 d PR
H10Y H 0.5834 0.0023 0.4956 0.094 Uiso 0.40 1 d PR
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'
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
N1 C1 Fe1 175.0(3) .
N2 C2 Fe1 175.9(3) .
N3 C3 Fe1 173.1(3) .
N4 C4 Fe2 175.9(3) .
N5 C5 Fe2 148.8(3) .
N6 C6 Fe2 151.0(3) 4_566
N7 C7 C8 120.4(3) .
N7 C7 H7 119.8 .
C8 C7 H7 119.8 .
C9 C8 C7 120.8(3) .
C9 C8 H8 119.6 .
C7 C8 H8 119.6 .
C8 C9 C10 119.5(3) .
C8 C9 H9 120.3 .
C10 C9 H9 120.3 .
C15 C10 C11 120.2(3) .
C15 C10 C9 121.7(3) .
C11 C10 C9 118.2(3) .
N7 C11 C10 121.5(3) .
N7 C11 C12 119.6(3) .
C10 C11 C12 118.9(3) .
C13 C12 N8 132.7(3) .
C13 C12 C11 118.9(3) .
N8 C12 C11 108.4(3) .
C12 C13 C14 121.1(3) .
C12 C13 H13 119.4 .
C14 C13 H13 119.4 .
C15 C14 C13 121.0(3) .
C15 C14 H14 119.5 .
C13 C14 H14 119.5 .
C14 C15 C10 119.8(3) .
C14 C15 H15 120.1 .
C10 C15 H15 120.1 .
O1 C16 N8 124.1(3) .
O1 C16 C17 123.7(3) .
N8 C16 C17 112.0(3) .
N9 C17 C18 121.2(3) .
N9 C17 C16 115.1(3) .
C18 C17 C16 123.6(3) .
C17 C18 C19 119.6(3) .
C17 C18 H18 120.2 .
C19 C18 H18 120.2 .
C20 C19 C18 119.4(3) .
C20 C19 H19 120.3 .
C18 C19 H19 120.3 .
C19 C20 C21 121.7(3) .
C19 C20 C25 119.0(3) .
C21 C20 C25 119.3(3) .
C22 C21 C20 121.2(3) .
C22 C21 N9 120.3(3) .
C20 C21 N9 118.6(3) .
C21 C22 C23 120.2(3) .
C21 C22 H22 119.9 .
C23 C22 H22 119.9 .
C22 C23 C24 120.1(3) .
C22 C23 H23 120.0 .
C24 C23 H23 120.0 .
C23 C24 C25 120.1(3) .
C23 C24 H24 120.0 .
C25 C24 H24 120.0 .
C24 C25 C20 119.2(3) .
C24 C25 H25 120.4 .
C20 C25 H25 120.4 .
O3 C26 C27 117.2(3) .
O3 C26 C31 122.6(3) .
C27 C26 C31 119.6(3) .
C28 C27 C26 121.1(4) .
C28 C27 H27 119.5 .
C26 C27 H27 119.5 .
C27 C28 C29 119.3(3) .
C27 C28 H28 120.3 .
C29 C28 H28 120.3 .
C30 C29 C28 120.6(4) .
C30 C29 H29 119.7 .
C28 C29 H29 119.7 .
C29 C30 C31 120.3(4) .
C29 C30 H30 119.9 .
C31 C30 H30 119.9 .
C30 C31 C32 114.4(4) .
C30 C31 C26 119.0(3) .
C32 C31 C26 126.2(4) .
N10 C32 C31 121.3(4) .
N10 C32 H32 119.4 .
C31 C32 H32 119.4 .
N10 C33 C34 106.0(3) .
N10 C33 H33A 110.5 .
C34 C33 H33A 110.5 .
N10 C33 H33B 110.5 .
C34 C33 H33B 110.5 .
H33A C33 H33B 108.7 .
N11 C34 C33 110.5(3) .
N11 C34 C77 109.0(3) .
C33 C34 C77 110.0(3) .
N11 C34 H34 109.1 .
C33 C34 H34 109.1 .
C77 C34 H34 109.1 .
N11 C35 C36 126.4(4) .
N11 C35 H35 116.8 .
C36 C35 H35 116.8 .
C37 C36 C41 121.2(4) .
C37 C36 C35 118.1(4) .
C41 C36 C35 120.7(3) .
C36 C37 C38 119.8(4) .
C36 C37 H37 120.1 .
C38 C37 H37 120.1 .
C39 C38 C37 120.9(4) .
C39 C38 H38 119.5 .
C37 C38 H38 119.5 .
C38 C39 C40 119.3(4) .
C38 C39 H39 120.4 .
C40 C39 H39 120.4 .
C39 C40 C41 121.0(4) .
C39 C40 H40 119.5 .
C41 C40 H40 119.5 .
O2 C41 C40 115.7(3) .
O2 C41 C36 126.4(3) .
C40 C41 C36 117.8(3) .
C43 C42 N12 122.2(3) .
C43 C42 H42 118.9 .
N12 C42 H42 118.9 .
C42 C43 C44 118.9(3) .
C42 C43 H43 120.6 .
C44 C43 H43 120.6 .
C45 C44 C43 119.6(3) .
C45 C44 H44 120.2 .
C43 C44 H44 120.2 .
C44 C45 C46 121.3(3) .
C44 C45 C50 120.0(3) .
C46 C45 C50 118.7(3) .
C47 C46 C45 120.4(3) .
C47 C46 N12 120.4(3) .
C45 C46 N12 119.1(3) .
N13 C47 C46 109.3(3) .
N13 C47 C48 129.8(3) .
C46 C47 C48 120.8(3) .
C47 C48 C49 119.7(3) .
C47 C48 H48 120.2 .
C49 C48 H48 120.2 .
C50 C49 C48 120.9(3) .
C50 C49 H49 119.6 .
C48 C49 H49 119.6 .
C49 C50 C45 119.5(3) .
C49 C50 H50 120.2 .
C45 C50 H50 120.2 .
O4 C51 N13 125.5(3) .
O4 C51 C52 123.2(3) .
N13 C51 C52 111.2(3) .
N14 C52 C53 120.6(3) .
N14 C52 C51 114.7(3) .
C53 C52 C51 124.4(3) .
C54 C53 C52 119.6(3) .
C54 C53 H53 120.2 .
C52 C53 H53 120.2 .
C53 C54 C55 121.1(3) .
C53 C54 H54 119.4 .
C55 C54 H54 119.4 .
C60 C55 C54 121.3(3) .
C60 C55 C56 119.9(3) .
C54 C55 C56 118.8(3) .
N14 C56 C57 121.0(3) .
N14 C56 C55 120.4(3) .
C57 C56 C55 118.5(3) .
C58 C57 C56 119.7(3) .
C58 C57 H57 120.2 .
C56 C57 H57 120.2 .
C59 C58 C57 121.0(3) .
C59 C58 H58 119.5 .
C57 C58 H58 119.5 .
C60 C59 C58 120.4(3) .
C60 C59 H59 119.8 .
C58 C59 H59 119.8 .
C59 C60 C55 120.5(3) .
C59 C60 H60 119.8 .
C55 C60 H60 119.8 .
O5 C61 C66 123.7(3) .
O5 C61 C62 116.3(3) .
C66 C61 C62 120.0(3) .
C63 C62 C61 120.5(3) .
C63 C62 H62 119.7 .
C61 C62 H62 119.7 .
C64 C63 C62 119.4(3) .
C64 C63 H63 120.3 .
C62 C63 H63 120.3 .
C63 C64 C65 120.8(3) .
C63 C64 H64 119.6 .
C65 C64 H64 119.6 .
C64 C65 C66 119.9(3) .
C64 C65 H65 120.1 .
C66 C65 H65 120.1 .
C61 C66 C65 119.3(3) .
C61 C66 C67 123.5(3) .
C65 C66 C67 117.1(3) .
N15 C67 C66 123.9(3) .
N15 C67 H67 118.0 .
C66 C67 H67 118.0 .
C69 C68 C78 110.5(3) .
C69 C68 N15 107.7(3) .
C78 C68 N15 110.4(3) .
C69 C68 H68 109.4 .
C78 C68 H68 109.4 .
N15 C68 H68 109.4 .
N16 C69 C68 104.9(3) .
N16 C69 H69A 110.8 .
C68 C69 H69A 110.8 .
N16 C69 H69B 110.8 .
C68 C69 H69B 110.8 .
H69A C69 H69B 108.8 .
N16 C70 C71 123.0(3) .
N16 C70 H70 118.5 .
C71 C70 H70 118.5 .
C72 C71 C76 121.1(3) .
C72 C71 C70 115.4(3) .
C76 C71 C70 123.5(3) .
C71 C72 C73 121.8(3) .
C71 C72 H72 119.1 .
C73 C72 H72 119.1 .
C74 C73 C72 118.1(3) .
C74 C73 H73 121.0 .
C72 C73 H73 121.0 .
C73 C74 C75 120.8(4) .
C73 C74 H74 119.6 .
C75 C74 H74 119.6 .
C74 C75 C76 120.2(3) .
C74 C75 H75 119.9 .
C76 C75 H75 119.9 .
O6 C76 C71 124.7(3) .
O6 C76 C75 117.3(3) .
C71 C76 C75 118.0(3) .
C34 C77 H77B 109.5 .
C34 C77 H77C 109.5 .
H77B C77 H77C 109.5 .
C34 C77 H77A 109.5 .
H77B C77 H77A 109.5 .
H77C C77 H77A 109.5 .
C68 C78 H78B 109.5 .
C68 C78 H78C 109.5 .
H78B C78 H78C 109.5 .
C68 C78 H78A 109.5 .
H78B C78 H78A 109.5 .
H78C C78 H78A 109.5 .
N8 Fe1 C3 171.52(13) .
N8 Fe1 C1 92.79(13) .
C3 Fe1 C1 85.45(14) .
N8 Fe1 C2 96.42(13) .
C3 Fe1 C2 85.77(14) .
C1 Fe1 C2 170.50(14) .
N8 Fe1 N7 83.42(12) .
C3 Fe1 N7 88.38(12) .
C1 Fe1 N7 92.90(12) .
C2 Fe1 N7 90.45(11) .
N8 Fe1 N9 82.42(11) .
C3 Fe1 N9 105.84(12) .
C1 Fe1 N9 89.69(12) .
C2 Fe1 N9 89.25(11) .
N7 Fe1 N9 165.71(11) .
C4 Fe2 N13 161.90(14) .
C4 Fe2 N14 112.35(14) .
N13 Fe2 N14 85.30(13) .
C4 Fe2 C6 80.82(14) .
N13 Fe2 C6 103.95(12) .
N14 Fe2 C6 90.36(14) .
C4 Fe2 C5 90.54(15) .
N13 Fe2 C5 84.22(13) .
N14 Fe2 C5 93.16(14) .
C6 Fe2 C5 171.35(14) .
C4 Fe2 N12 85.61(14) .
N13 Fe2 N12 76.61(12) .
N14 Fe2 N12 161.86(12) .
C6 Fe2 N12 95.31(13) .
C5 Fe2 N12 83.73(13) .
O2 Mn1 O3 95.59(11) .
O2 Mn1 N10 173.36(12) .
O3 Mn1 N10 91.05(12) .
O2 Mn1 N11 92.51(12) .
O3 Mn1 N11 171.90(13) .
N10 Mn1 N11 80.85(13) .
O2 Mn1 N3 89.91(11) .
O3 Mn1 N3 90.26(10) .
N10 Mn1 N3 89.86(11) .
N11 Mn1 N3 89.58(13) .
O2 Mn1 N4 89.56(11) .
O3 Mn1 N4 93.10(10) .
N10 Mn1 N4 90.28(12) .
N11 Mn1 N4 87.12(12) .
N3 Mn1 N4 176.63(11) .
O5 Mn2 O6 92.62(10) .
O5 Mn2 N16 173.08(11) .
O6 Mn2 N16 93.16(10) .
O5 Mn2 N15 92.68(12) .
O6 Mn2 N15 174.70(11) .
N16 Mn2 N15 81.56(12) .
O5 Mn2 N6 92.92(10) .
O6 Mn2 N6 92.35(9) .
N16 Mn2 N6 90.65(10) .
N15 Mn2 N6 87.25(10) .
O5 Mn2 N5 91.03(10) .
O6 Mn2 N5 90.11(10) .
N16 Mn2 N5 85.16(10) .
N15 Mn2 N5 89.93(11) .
N6 Mn2 N5 175.25(10) .
C3 N3 Mn1 168.7(3) .
C4 N4 Mn1 166.6(3) .
C5 N5 Mn2 172.2(3) .
C6 N6 Mn2 172.7(3) 4_565
C7 N7 C11 119.6(3) .
C7 N7 Fe1 129.9(2) .
C11 N7 Fe1 110.5(2) .
C16 N8 C12 122.5(3) .
C16 N8 Fe1 119.4(2) .
C12 N8 Fe1 118.1(2) .
C17 N9 C21 119.4(3) .
C17 N9 Fe1 110.5(2) .
C21 N9 Fe1 129.9(2) .
C32 N10 C33 115.5(3) .
C32 N10 Mn1 128.2(3) .
C33 N10 Mn1 116.3(2) .
C35 N11 C34 120.9(3) .
C35 N11 Mn1 125.2(3) .
C34 N11 Mn1 113.9(2) .
C42 N12 C46 118.8(3) .
C42 N12 Fe2 134.5(2) .
C46 N12 Fe2 106.7(2) .
C47 N13 C51 118.1(3) .
C47 N13 Fe2 126.7(2) .
C51 N13 Fe2 115.2(2) .
C52 N14 C56 119.4(3) .
C52 N14 Fe2 113.0(2) .
C56 N14 Fe2 127.5(2) .
C67 N15 C68 122.3(3) .
C67 N15 Mn2 126.2(2) .
C68 N15 Mn2 111.5(2) .
C70 N16 C69 117.3(3) .
C70 N16 Mn2 126.5(2) .
C69 N16 Mn2 116.0(2) .
C41 O2 Mn1 127.1(2) .
C26 O3 Mn1 126.9(2) .
C61 O5 Mn2 127.0(2) .
C76 O6 Mn2 127.8(2) .
H1X O1W H1Y 109.5 .
H2X O2W H2Y 109.5 .
H3X O3W H3Y 109.5 .
H4X O4W H4Y 109.5 .
H5X O5W H5Y 109.5 .
H6X O6W H6Y 109.5 .
H7X O7W H7Y 109.5 .
H8X O8W H8Y 109.5 .
H9X O9W H9Y 109.5 .
H10X O10W H10Y 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.145(4) .
C1 Fe1 1.953(3) .
C2 N2 1.151(4) .
C2 Fe1 1.980(3) .
C3 N3 1.146(4) .
C3 Fe1 1.928(4) .
C4 N4 1.165(4) .
C4 Fe2 1.894(4) .
C5 N5 1.144(4) .
C5 Fe2 2.068(3) .
C6 N6 1.171(4) 4_566
C6 Fe2 2.043(3) .
C7 N7 1.355(4) .
C7 C8 1.386(4) .
C7 H7 0.9500 .
C8 C9 1.372(5) .
C8 H8 0.9500 .
C9 C10 1.400(5) .
C9 H9 0.9500 .
C10 C15 1.392(5) .
C10 C11 1.395(4) .
C11 N7 1.371(4) .
C11 C12 1.443(5) .
C12 C13 1.363(5) .
C12 N8 1.425(4) .
C13 C14 1.381(5) .
C13 H13 0.9500 .
C14 C15 1.372(5) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 O1 1.233(4) .
C16 N8 1.331(4) .
C16 C17 1.492(5) .
C17 N9 1.380(4) .
C17 C18 1.386(4) .
C18 C19 1.396(5) .
C18 H18 0.9500 .
C19 C20 1.376(5) .
C19 H19 0.9500 .
C20 C21 1.391(4) .
C20 C25 1.401(5) .
C21 C22 1.368(5) .
C21 N9 1.413(4) .
C22 C23 1.382(5) .
C22 H22 0.9500 .
C23 C24 1.391(5) .
C23 H23 0.9500 .
C24 C25 1.399(5) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 O3 1.369(4) .
C26 C27 1.392(5) .
C26 C31 1.407(5) .
C27 C28 1.372(5) .
C27 H27 0.9500 .
C28 C29 1.399(5) .
C28 H28 0.9500 .
C29 C30 1.380(5) .
C29 H29 0.9500 .
C30 C31 1.396(5) .
C30 H30 0.9500 .
C31 C32 1.406(5) .
C32 N10 1.329(5) .
C32 H32 0.9500 .
C33 N10 1.501(5) .
C33 C34 1.510(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 N11 1.471(5) .
C34 C77 1.516(5) .
C34 H34 1.0000 .
C35 N11 1.259(4) .
C35 C36 1.489(5) .
C35 H35 0.9500 .
C36 C37 1.363(5) .
C36 C41 1.412(5) .
C37 C38 1.388(5) .
C37 H37 0.9500 .
C38 C39 1.385(5) .
C38 H38 0.9500 .
C39 C40 1.385(5) .
C39 H39 0.9500 .
C40 C41 1.404(5) .
C40 H40 0.9500 .
C41 O2 1.338(4) .
C42 C43 1.378(5) .
C42 N12 1.384(5) .
C42 H42 0.9500 .
C43 C44 1.409(5) .
C43 H43 0.9500 .
C44 C45 1.370(5) .
C44 H44 0.9500 .
C45 C46 1.403(5) .
C45 C50 1.428(5) .
C46 C47 1.378(5) .
C46 N12 1.404(5) .
C47 N13 1.261(4) .
C47 C48 1.386(5) .
C48 C49 1.393(5) .
C48 H48 0.9500 .
C49 C50 1.380(5) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 O4 1.231(4) .
C51 N13 1.386(4) .
C51 C52 1.510(5) .
C52 N14 1.375(5) .
C52 C53 1.413(5) .
C53 C54 1.370(5) .
C53 H53 0.9500 .
C54 C55 1.394(5) .
C54 H54 0.9500 .
C55 C60 1.385(5) .
C55 C56 1.410(5) .
C56 N14 1.399(4) .
C56 C57 1.400(5) .
C57 C58 1.376(5) .
C57 H57 0.9500 .
C58 C59 1.373(5) .
C58 H58 0.9500 .
C59 C60 1.358(5) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 O5 1.380(4) .
C61 C66 1.386(5) .
C61 C62 1.390(5) .
C62 C63 1.390(5) .
C62 H62 0.9500 .
C63 C64 1.377(5) .
C63 H63 0.9500 .
C64 C65 1.385(5) .
C64 H64 0.9500 .
C65 C66 1.402(5) .
C65 H65 0.9500 .
C66 C67 1.485(5) .
C67 N15 1.304(4) .
C67 H67 0.9500 .
C68 C69 1.500(5) .
C68 C78 1.508(5) .
C68 N15 1.517(5) .
C68 H68 1.0000 .
C69 N16 1.471(4) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 N16 1.323(4) .
C70 C71 1.486(5) .
C70 H70 0.9500 .
C71 C72 1.361(4) .
C71 C76 1.393(4) .
C72 C73 1.392(5) .
C72 H72 0.9500 .
C73 C74 1.392(5) .
C73 H73 0.9500 .
C74 C75 1.394(5) .
C74 H74 0.9500 .
C75 C76 1.410(5) .
C75 H75 0.9500 .
C76 O6 1.341(4) .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C77 H77A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C78 H78A 0.9800 .
Fe1 N8 1.880(3) .
Fe1 N7 1.987(2) .
Fe1 N9 2.028(3) .
Fe2 N13 1.906(3) .
Fe2 N14 1.918(3) .
Fe2 N12 2.129(3) .
Mn1 O2 1.884(3) .
Mn1 O3 1.888(2) .
Mn1 N10 1.988(3) .
Mn1 N11 2.027(3) .
Mn1 N3 2.242(3) .
Mn1 N4 2.253(3) .
Mn2 O5 1.884(2) .
Mn2 O6 1.890(2) .
Mn2 N16 1.968(3) .
Mn2 N15 1.992(3) .
Mn2 N6 2.259(2) .
Mn2 N5 2.270(3) .
N6 C6 1.171(4) 4_565
O1W H1X 0.8499 .
O1W H1Y 0.8501 .
O2W H2X 0.8502 .
O2W H2Y 0.8500 .
O3W H3X 0.8498 .
O3W H3Y 0.8499 .
O4W H4X 0.8499 .
O4W H4Y 0.8499 .
O5W H5X 0.8500 .
O5W H5Y 0.8499 .
O6W H6X 0.8499 .
O6W H6Y 0.8500 .
O7W H7X 0.8502 .
O7W H7Y 0.8499 .
O8W H8X 0.8500 .
O8W H8Y 0.8500 .
O9W H9X 0.8499 .
O9W H9Y 0.8500 .
O10W H10X 0.8500 .
O10W H10Y 0.8500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N7 C7 C8 C9 -0.6(5) .
C7 C8 C9 C10 -0.1(5) .
C8 C9 C10 C15 -179.7(3) .
C8 C9 C10 C11 0.5(5) .
C15 C10 C11 N7 179.9(3) .
C9 C10 C11 N7 -0.3(5) .
C15 C10 C11 C12 0.0(5) .
C9 C10 C11 C12 179.8(3) .
N7 C11 C12 C13 -179.6(3) .
C10 C11 C12 C13 0.4(5) .
N7 C11 C12 N8 0.3(4) .
C10 C11 C12 N8 -179.8(3) .
N8 C12 C13 C14 178.2(3) .
C11 C12 C13 C14 -2.0(5) .
C12 C13 C14 C15 3.2(5) .
C13 C14 C15 C10 -2.8(5) .
C11 C10 C15 C14 1.2(5) .
C9 C10 C15 C14 -178.6(3) .
O1 C16 C17 N9 -178.9(3) .
N8 C16 C17 N9 5.9(5) .
O1 C16 C17 C18 -2.5(6) .
N8 C16 C17 C18 -177.7(3) .
N9 C17 C18 C19 -0.6(5) .
C16 C17 C18 C19 -176.8(3) .
C17 C18 C19 C20 0.1(5) .
C18 C19 C20 C21 1.2(5) .
C18 C19 C20 C25 -179.6(3) .
C19 C20 C21 C22 178.8(3) .
C25 C20 C21 C22 -0.3(5) .
C19 C20 C21 N9 -1.8(5) .
C25 C20 C21 N9 179.0(3) .
C20 C21 C22 C23 0.7(6) .
N9 C21 C22 C23 -178.7(3) .
C21 C22 C23 C24 -1.2(6) .
C22 C23 C24 C25 1.5(5) .
C23 C24 C25 C20 -1.1(5) .
C19 C20 C25 C24 -178.6(3) .
C21 C20 C25 C24 0.6(5) .
O3 C26 C27 C28 173.4(3) .
C31 C26 C27 C28 1.4(5) .
C26 C27 C28 C29 -0.8(5) .
C27 C28 C29 C30 1.7(5) .
C28 C29 C30 C31 -3.1(5) .
C29 C30 C31 C32 177.1(3) .
C29 C30 C31 C26 3.7(5) .
O3 C26 C31 C30 -174.4(3) .
C27 C26 C31 C30 -2.8(5) .
O3 C26 C31 C32 13.1(6) .
C27 C26 C31 C32 -175.3(3) .
C30 C31 C32 N10 -179.8(3) .
C26 C31 C32 N10 -7.0(6) .
N10 C33 C34 N11 -37.8(4) .
N10 C33 C34 C77 -158.1(3) .
N11 C35 C36 C37 -175.5(4) .
N11 C35 C36 C41 3.1(6) .
C41 C36 C37 C38 -0.8(5) .
C35 C36 C37 C38 177.8(3) .
C36 C37 C38 C39 0.6(6) .
C37 C38 C39 C40 -1.0(5) .
C38 C39 C40 C41 1.5(5) .
C39 C40 C41 O2 -178.8(3) .
C39 C40 C41 C36 -1.6(5) .
C37 C36 C41 O2 178.2(3) .
C35 C36 C41 O2 -0.4(5) .
C37 C36 C41 C40 1.3(5) .
C35 C36 C41 C40 -177.2(3) .
N12 C42 C43 C44 2.8(6) .
C42 C43 C44 C45 -3.0(5) .
C43 C44 C45 C46 2.6(6) .
C43 C44 C45 C50 -178.3(3) .
C44 C45 C46 C47 179.6(4) .
C50 C45 C46 C47 0.5(6) .
C44 C45 C46 N12 -1.7(6) .
C50 C45 C46 N12 179.1(3) .
C45 C46 C47 N13 -179.7(3) .
N12 C46 C47 N13 1.6(5) .
C45 C46 C47 C48 -0.4(6) .
N12 C46 C47 C48 -179.0(3) .
N13 C47 C48 C49 179.3(3) .
C46 C47 C48 C49 0.1(5) .
C47 C48 C49 C50 0.2(6) .
C48 C49 C50 C45 -0.1(6) .
C44 C45 C50 C49 -179.4(3) .
C46 C45 C50 C49 -0.3(6) .
O4 C51 C52 N14 177.9(3) .
N13 C51 C52 N14 -6.1(4) .
O4 C51 C52 C53 4.6(5) .
N13 C51 C52 C53 -179.4(3) .
N14 C52 C53 C54 -2.0(5) .
C51 C52 C53 C54 171.0(3) .
C52 C53 C54 C55 1.4(5) .
C53 C54 C55 C60 -178.8(3) .
C53 C54 C55 C56 -1.9(5) .
C60 C55 C56 N14 179.8(3) .
C54 C55 C56 N14 2.9(5) .
C60 C55 C56 C57 -2.8(5) .
C54 C55 C56 C57 -179.7(3) .
N14 C56 C57 C58 178.3(3) .
C55 C56 C57 C58 1.0(5) .
C56 C57 C58 C59 1.2(5) .
C57 C58 C59 C60 -1.7(5) .
C58 C59 C60 C55 -0.1(5) .
C54 C55 C60 C59 179.2(3) .
C56 C55 C60 C59 2.4(5) .
O5 C61 C62 C63 179.4(3) .
C66 C61 C62 C63 1.0(5) .
C61 C62 C63 C64 -1.9(5) .
C62 C63 C64 C65 2.4(5) .
C63 C64 C65 C66 -2.2(5) .
O5 C61 C66 C65 -179.0(3) .
C62 C61 C66 C65 -0.8(5) .
O5 C61 C66 C67 3.4(5) .
C62 C61 C66 C67 -178.4(3) .
C64 C65 C66 C61 1.3(5) .
C64 C65 C66 C67 179.1(3) .
C61 C66 C67 N15 8.4(5) .
C65 C66 C67 N15 -169.3(3) .
C78 C68 C69 N16 -165.8(3) .
N15 C68 C69 N16 -45.1(3) .
N16 C70 C71 C72 -173.1(3) .
N16 C70 C71 C76 8.1(5) .
C76 C71 C72 C73 1.5(5) .
C70 C71 C72 C73 -177.4(3) .
C71 C72 C73 C74 -1.7(5) .
C72 C73 C74 C75 1.4(5) .
C73 C74 C75 C76 -1.0(5) .
C72 C71 C76 O6 178.7(3) .
C70 C71 C76 O6 -2.5(5) .
C72 C71 C76 C75 -1.0(5) .
C70 C71 C76 C75 177.8(3) .
C74 C75 C76 O6 -179.0(3) .
C74 C75 C76 C71 0.8(5) .
N6 C6 Fe2 C4 -106.0(6) 4_566
N6 C6 Fe2 N13 56.2(6) 4_566
N6 C6 Fe2 N14 141.4(6) 4_566
N6 C6 Fe2 N12 -21.3(6) 4_566
N5 C5 Fe2 C4 -48.7(6) .
N5 C5 Fe2 N13 148.6(6) .
N5 C5 Fe2 N14 63.7(6) .
N5 C5 Fe2 N12 -134.3(6) .
O2 Mn1 N3 C3 -41.5(15) .
O3 Mn1 N3 C3 -137.1(15) .
N10 Mn1 N3 C3 131.9(15) .
N11 Mn1 N3 C3 51.0(15) .
O2 Mn1 N4 C4 162.9(13) .
O3 Mn1 N4 C4 -101.5(13) .
N10 Mn1 N4 C4 -10.4(13) .
N11 Mn1 N4 C4 70.4(13) .
C8 C7 N7 C11 0.9(5) .
C8 C7 N7 Fe1 -178.1(2) .
C10 C11 N7 C7 -0.4(4) .
C12 C11 N7 C7 179.5(3) .
C10 C11 N7 Fe1 178.8(2) .
C12 C11 N7 Fe1 -1.3(3) .
N8 Fe1 N7 C7 -179.6(3) .
C3 Fe1 N7 C7 -1.7(3) .
C1 Fe1 N7 C7 -87.1(3) .
C2 Fe1 N7 C7 84.0(3) .
N9 Fe1 N7 C7 172.8(4) .
N8 Fe1 N7 C11 1.4(2) .
C3 Fe1 N7 C11 179.2(2) .
C1 Fe1 N7 C11 93.9(2) .
C2 Fe1 N7 C11 -95.0(2) .
N9 Fe1 N7 C11 -6.3(5) .
O1 C16 N8 C12 4.3(6) .
C17 C16 N8 C12 179.5(3) .
O1 C16 N8 Fe1 -174.7(3) .
C17 C16 N8 Fe1 0.5(4) .
C13 C12 N8 C16 1.8(6) .
C11 C12 N8 C16 -178.0(3) .
C13 C12 N8 Fe1 -179.2(3) .
C11 C12 N8 Fe1 1.0(3) .
C1 Fe1 N8 C16 85.1(3) .
C2 Fe1 N8 C16 -92.6(3) .
N7 Fe1 N8 C16 177.7(3) .
N9 Fe1 N8 C16 -4.2(3) .
C1 Fe1 N8 C12 -93.9(2) .
C2 Fe1 N8 C12 88.4(2) .
N7 Fe1 N8 C12 -1.3(2) .
N9 Fe1 N8 C12 176.7(3) .
C18 C17 N9 C21 -0.1(5) .
C16 C17 N9 C21 176.5(3) .
C18 C17 N9 Fe1 174.7(3) .
C16 C17 N9 Fe1 -8.8(4) .
C22 C21 N9 C17 -179.4(3) .
C20 C21 N9 C17 1.3(4) .
C22 C21 N9 Fe1 7.0(5) .
C20 C21 N9 Fe1 -172.3(2) .
N8 Fe1 N9 C17 7.1(2) .
C3 Fe1 N9 C17 -170.9(2) .
C1 Fe1 N9 C17 -85.7(2) .
C2 Fe1 N9 C17 103.7(2) .
N7 Fe1 N9 C17 14.8(5) .
N8 Fe1 N9 C21 -178.9(3) .
C3 Fe1 N9 C21 3.1(3) .
C1 Fe1 N9 C21 88.3(3) .
C2 Fe1 N9 C21 -82.3(3) .
N7 Fe1 N9 C21 -171.2(4) .
C31 C32 N10 C33 -171.2(3) .
C31 C32 N10 Mn1 10.0(5) .
C34 C33 N10 C32 -147.8(3) .
C34 C33 N10 Mn1 31.2(4) .
O3 Mn1 N10 C32 -13.8(3) .
N11 Mn1 N10 C32 166.1(3) .
N3 Mn1 N10 C32 76.5(3) .
N4 Mn1 N10 C32 -106.9(3) .
O3 Mn1 N10 C33 167.4(2) .
N11 Mn1 N10 C33 -12.7(2) .
N3 Mn1 N10 C33 -102.3(2) .
N4 Mn1 N10 C33 74.3(2) .
C36 C35 N11 C34 -176.3(3) .
C36 C35 N11 Mn1 5.2(6) .
C33 C34 N11 C35 -148.5(4) .
C77 C34 N11 C35 -27.5(5) .
C33 C34 N11 Mn1 30.1(4) .
C77 C34 N11 Mn1 151.1(3) .
O2 Mn1 N11 C35 -11.6(3) .
N10 Mn1 N11 C35 168.6(3) .
N3 Mn1 N11 C35 -101.5(3) .
N4 Mn1 N11 C35 77.8(3) .
O2 Mn1 N11 C34 169.8(3) .
N10 Mn1 N11 C34 -10.0(3) .
N3 Mn1 N11 C34 79.9(3) .
N4 Mn1 N11 C34 -100.7(3) .
C43 C42 N12 C46 -1.9(5) .
C43 C42 N12 Fe2 176.5(3) .
C47 C46 N12 C42 180.0(3) .
C45 C46 N12 C42 1.3(5) .
C47 C46 N12 Fe2 1.2(4) .
C45 C46 N12 Fe2 -177.5(3) .
C4 Fe2 N12 C42 2.5(3) .
N13 Fe2 N12 C42 179.1(4) .
N14 Fe2 N12 C42 174.5(4) .
C6 Fe2 N12 C42 -77.8(3) .
C5 Fe2 N12 C42 93.5(3) .
C4 Fe2 N12 C46 -179.0(3) .
N13 Fe2 N12 C46 -2.4(2) .
N14 Fe2 N12 C46 -7.0(5) .
C6 Fe2 N12 C46 100.7(3) .
C5 Fe2 N12 C46 -87.9(3) .
C46 C47 N13 C51 176.2(3) .
C48 C47 N13 C51 -3.1(5) .
C46 C47 N13 Fe2 -4.5(4) .
C48 C47 N13 Fe2 176.2(3) .
O4 C51 N13 C47 -3.3(5) .
C52 C51 N13 C47 -179.1(3) .
O4 C51 N13 Fe2 177.3(3) .
C52 C51 N13 Fe2 1.5(3) .
C4 Fe2 N13 C47 15.3(6) .
N14 Fe2 N13 C47 -177.2(3) .
C6 Fe2 N13 C47 -88.0(3) .
C5 Fe2 N13 C47 89.1(3) .
N12 Fe2 N13 C47 4.2(3) .
C4 Fe2 N13 C51 -165.3(4) .
N14 Fe2 N13 C51 2.1(2) .
C6 Fe2 N13 C51 91.3(2) .
C5 Fe2 N13 C51 -91.5(2) .
N12 Fe2 N13 C51 -176.4(2) .
C53 C52 N14 C56 3.0(5) .
C51 C52 N14 C56 -170.6(3) .
C53 C52 N14 Fe2 -178.6(3) .
C51 C52 N14 Fe2 7.8(4) .
C57 C56 N14 C52 179.2(3) .
C55 C56 N14 C52 -3.5(5) .
C57 C56 N14 Fe2 1.1(5) .
C55 C56 N14 Fe2 178.4(3) .
C4 Fe2 N14 C52 170.2(2) .
N13 Fe2 N14 C52 -5.6(2) .
C6 Fe2 N14 C52 -109.6(3) .
C5 Fe2 N14 C52 78.3(3) .
N12 Fe2 N14 C52 -1.1(5) .
C4 Fe2 N14 C56 -11.6(3) .
N13 Fe2 N14 C56 172.6(3) .
C6 Fe2 N14 C56 68.7(3) .
C5 Fe2 N14 C56 -103.4(3) .
N12 Fe2 N14 C56 177.1(3) .
C66 C67 N15 C68 179.4(3) .
C66 C67 N15 Mn2 -3.5(4) .
C69 C68 N15 C67 -145.1(3) .
C78 C68 N15 C67 -24.3(4) .
C69 C68 N15 Mn2 37.5(3) .
C78 C68 N15 Mn2 158.3(2) .
O5 Mn2 N15 C67 -7.6(3) .
N16 Mn2 N15 C67 168.5(3) .
N6 Mn2 N15 C67 -100.4(3) .
N5 Mn2 N15 C67 83.4(3) .
O5 Mn2 N15 C68 169.7(2) .
N16 Mn2 N15 C68 -14.2(2) .
N6 Mn2 N15 C68 76.9(2) .
N5 Mn2 N15 C68 -99.3(2) .
C71 C70 N16 C69 -175.9(3) .
C71 C70 N16 Mn2 -1.3(4) .
C68 C69 N16 C70 -149.1(3) .
C68 C69 N16 Mn2 35.8(3) .
O6 Mn2 N16 C70 -6.8(3) .
N15 Mn2 N16 C70 172.7(3) .
N6 Mn2 N16 C70 85.6(3) .
N5 Mn2 N16 C70 -96.7(3) .
O6 Mn2 N16 C69 167.7(2) .
N15 Mn2 N16 C69 -12.7(2) .
N6 Mn2 N16 C69 -99.9(2) .
N5 Mn2 N16 C69 77.9(2) .
C40 C41 O2 Mn1 165.8(2) .
C36 C41 O2 Mn1 -11.1(5) .
O3 Mn1 O2 C41 -165.8(3) .
N11 Mn1 O2 C41 14.3(3) .
N3 Mn1 O2 C41 103.9(3) .
N4 Mn1 O2 C41 -72.8(3) .
C27 C26 O3 Mn1 166.0(2) .
C31 C26 O3 Mn1 -22.3(5) .
O2 Mn1 O3 C26 -160.5(3) .
N10 Mn1 O3 C26 19.3(3) .
N3 Mn1 O3 C26 -70.5(3) .
N4 Mn1 O3 C26 109.7(3) .
C66 C61 O5 Mn2 -19.5(4) .
C62 C61 O5 Mn2 162.2(3) .
O6 Mn2 O5 C61 -161.3(2) .
N15 Mn2 O5 C61 18.8(3) .
N6 Mn2 O5 C61 106.2(2) .
N5 Mn2 O5 C61 -71.1(2) .
C71 C76 O6 Mn2 -9.7(4) .
C75 C76 O6 Mn2 170.1(2) .
O5 Mn2 O6 C76 -171.5(2) .
N16 Mn2 O6 C76 12.3(2) .
N6 Mn2 O6 C76 -78.4(2) .
N5 Mn2 O6 C76 97.5(2) .
