#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/41/7054138.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_7054138
loop_
_publ_author_name
'Kou, Hui-Zhong'
'Ni, Zhong-Hai'
'Liu, Cai-Ming'
'Zhang, De-Qing'
'Cui, Ai-Li'
_publ_section_title
;
 Cyanide-bridged 1D Mn(iii)--Fe(iii) bimetallic complexes: synthesis,
 crystal structure and magnetic properties
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2296
_journal_paper_doi               10.1039/b9nj00316a
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C37 H29 Br2 Fe Mn N8 O5.5'
_chemical_formula_weight         944.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.765(2)
_cell_angle_beta                 92.646(2)
_cell_angle_gamma                91.871(2)
_cell_formula_units_Z            4
_cell_length_a                   11.1567(9)
_cell_length_b                   15.4314(13)
_cell_length_c                   20.8618(17)
_cell_measurement_reflns_used    7124
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.03
_cell_volume                     3584.0(5)
_computing_cell_refinement       'crystalstructure 3.6.0 (Rigaku/MSC, 2004)'
_computing_data_collection       'crystalstructure 3.6.0 (Rigaku/MSC, 2004)'
_computing_data_reduction        'Crystalstructure 2004'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.77
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29225
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    3.046
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR; Higashi, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         20357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                13210
_reflns_number_total             20357
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00316a.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C37 H29 Br2 Fe Mn N8 O5.50'
_cod_database_code               7054138
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Fe1 Fe 0.86903(4) 0.72365(3) 0.199703(18) 0.02615(9) Uani 1 1 d .
Fe2 Fe 0.81651(3) 0.77408(3) 0.696035(18) 0.02536(9) Uani 1 1 d .
Mn1 Mn 0.84241(4) 0.71674(3) 0.95095(2) 0.03333(11) Uani 1 1 d .
Mn2 Mn 0.83633(4) 0.78502(3) 0.44740(2) 0.02925(10) Uani 1 1 d .
Br1 Br 1.47619(3) 0.85675(3) 0.550290(19) 0.05770(11) Uani 1 1 d .
Br2 Br 0.20009(3) 0.80705(3) 0.333940(18) 0.05177(10) Uani 1 1 d .
Br3 Br 0.20487(4) 0.73865(3) 0.83741(2) 0.06299(12) Uani 1 1 d .
Br4 Br 1.46517(4) 0.61113(3) 1.05048(2) 0.06481(13) Uani 1 1 d .
N1 N 0.9047(2) 0.74931(19) 0.34777(12) 0.0407(6) Uani 1 1 d .
N2 N 0.8094(3) 0.68076(18) 0.05527(12) 0.0410(6) Uani 1 1 d .
N3 N 0.7659(2) 0.80270(19) 0.55042(12) 0.0415(7) Uani 1 1 d .
N4 N 0.8685(3) 0.76000(17) 0.84420(12) 0.0392(6) Uani 1 1 d .
N5 N 0.6984(2) 0.69404(17) 0.21719(11) 0.0325(5) Uani 1 1 d .
N6 N 0.8068(2) 0.83602(16) 0.19153(11) 0.0295(5) Uani 1 1 d .
N7 N 1.0151(2) 0.78022(16) 0.18172(11) 0.0294(5) Uani 1 1 d .
N8 N 0.9708(2) 0.61894(16) 0.19755(10) 0.0301(5) Uani 1 1 d .
N9 N 0.6623(2) 0.82424(16) 0.71982(11) 0.0305(5) Uani 1 1 d .
N10 N 0.7215(2) 0.67065(15) 0.69084(11) 0.0293(5) Uani 1 1 d .
N11 N 0.9417(2) 0.70023(15) 0.67469(11) 0.0274(5) Uani 1 1 d .
N12 N 0.9441(2) 0.86610(16) 0.68754(10) 0.0285(5) Uani 1 1 d .
N13 N 0.9393(2) 0.69513(17) 0.48538(11) 0.0347(6) Uani 1 1 d .
N14 N 0.7242(2) 0.68306(17) 0.43110(12) 0.0368(6) Uani 1 1 d .
N15 N 0.7377(3) 0.81653(17) 0.96691(12) 0.0391(6) Uani 1 1 d .
N16 N 0.9676(2) 0.80147(17) 0.98858(11) 0.0359(6) Uani 1 1 d .
C1 C 0.8961(3) 0.73760(19) 0.29302(14) 0.0301(6) Uani 1 1 d .
C2 C 0.8286(3) 0.69390(19) 0.10887(14) 0.0308(6) Uani 1 1 d .
C3 C 0.7778(2) 0.79559(19) 0.60464(14) 0.0286(6) Uani 1 1 d .
C4 C 0.8538(3) 0.76650(18) 0.78981(14) 0.0290(6) Uani 1 1 d .
C5 C 0.9410(3) 0.5354(2) 0.20369(15) 0.0386(7) Uani 1 1 d .
H5 H 0.8645 0.5206 0.2166 0.046 Uiso 1 1 calc R
C6 C 1.0192(3) 0.4696(2) 0.19159(16) 0.0445(8) Uani 1 1 d .
H6 H 0.9951 0.4120 0.1962 0.053 Uiso 1 1 calc R
C7 C 1.1317(3) 0.4899(2) 0.17290(16) 0.0450(8) Uani 1 1 d .
H7 H 1.1850 0.4466 0.1638 0.054 Uiso 1 1 calc R
C8 C 1.1645(3) 0.5755(2) 0.16786(15) 0.0398(7) Uani 1 1 d .
H8 H 1.2414 0.5910 0.1560 0.048 Uiso 1 1 calc R
C9 C 1.0837(3) 0.6385(2) 0.18035(13) 0.0325(6) Uani 1 1 d .
C10 C 1.1130(3) 0.7331(2) 0.17400(14) 0.0323(6) Uani 1 1 d .
C11 C 1.0092(3) 0.8695(2) 0.17440(13) 0.0316(6) Uani 1 1 d .
C12 C 1.1052(3) 0.9268(2) 0.16393(14) 0.0388(7) Uani 1 1 d .
H12 H 1.1827 0.9069 0.1620 0.047 Uiso 1 1 calc R
C13 C 1.0831(3) 1.0140(2) 0.15638(15) 0.0444(8) Uani 1 1 d .
H13 H 1.1468 1.0526 0.1500 0.053 Uiso 1 1 calc R
C14 C 0.9685(3) 1.0442(2) 0.15826(16) 0.0461(8) Uani 1 1 d .
H14 H 0.9557 1.1026 0.1517 0.055 Uiso 1 1 calc R
C15 C 0.8725(3) 0.9891(2) 0.16972(15) 0.0408(7) Uani 1 1 d .
H15 H 0.7956 1.0102 0.1716 0.049 Uiso 1 1 calc R
C16 C 0.8919(3) 0.90118(19) 0.17852(13) 0.0308(6) Uani 1 1 d .
C17 C 0.6885(3) 0.8460(2) 0.19530(15) 0.0384(7) Uani 1 1 d .
C18 C 0.6267(3) 0.7629(2) 0.21039(14) 0.0348(7) Uani 1 1 d .
C19 C 0.5044(3) 0.7551(3) 0.21712(16) 0.0466(8) Uani 1 1 d .
H19 H 0.4566 0.8027 0.2112 0.056 Uiso 1 1 calc R
C20 C 0.4538(3) 0.6767(3) 0.23262(17) 0.0501(9) Uani 1 1 d .
H20 H 0.3714 0.6704 0.2370 0.060 Uiso 1 1 calc R
C21 C 0.5263(3) 0.6080(3) 0.24154(17) 0.0496(9) Uani 1 1 d .
H21 H 0.4939 0.5548 0.2531 0.060 Uiso 1 1 calc R
C22 C 0.6481(3) 0.6183(2) 0.23319(16) 0.0426(8) Uani 1 1 d .
H22 H 0.6967 0.5711 0.2389 0.051 Uiso 1 1 calc R
C23 C 0.6396(3) 0.9045(2) 0.74013(15) 0.0389(7) Uani 1 1 d .
H23 H 0.7031 0.9452 0.7450 0.047 Uiso 1 1 calc R
C24 C 0.5257(3) 0.9303(2) 0.75439(16) 0.0450(8) Uani 1 1 d .
H24 H 0.5129 0.9869 0.7684 0.054 Uiso 1 1 calc R
C25 C 0.4323(3) 0.8701(3) 0.74728(17) 0.0499(9) Uani 1 1 d .
H25 H 0.3546 0.8857 0.7559 0.060 Uiso 1 1 calc R
C26 C 0.4545(3) 0.7867(2) 0.72737(16) 0.0432(8) Uani 1 1 d .
H26 H 0.3920 0.7453 0.7223 0.052 Uiso 1 1 calc R
C27 C 0.5699(3) 0.7651(2) 0.71504(14) 0.0348(7) Uani 1 1 d .
C28 C 0.6028(3) 0.6747(2) 0.69805(15) 0.0381(7) Uani 1 1 d .
C29 C 0.7829(3) 0.5961(2) 0.67361(14) 0.0332(6) Uani 1 1 d .
C30 C 0.7357(3) 0.5123(2) 0.66578(18) 0.0474(8) Uani 1 1 d .
H30 H 0.6547 0.5006 0.6714 0.057 Uiso 1 1 calc R
C31 C 0.8101(4) 0.4462(2) 0.6495(2) 0.0588(10) Uani 1 1 d .
H31 H 0.7782 0.3899 0.6442 0.071 Uiso 1 1 calc R
C32 C 0.9301(3) 0.4617(2) 0.64094(17) 0.0470(8) Uani 1 1 d .
H32 H 0.9784 0.4161 0.6301 0.056 Uiso 1 1 calc R
C33 C 0.9792(3) 0.5447(2) 0.64844(15) 0.0368(7) Uani 1 1 d .
H33 H 1.0603 0.5552 0.6422 0.044 Uiso 1 1 calc R
C34 C 0.9065(3) 0.61327(19) 0.66556(13) 0.0298(6) Uani 1 1 d .
C35 C 1.0527(3) 0.7353(2) 0.66970(13) 0.0302(6) Uani 1 1 d .
C36 C 1.0511(3) 0.8319(2) 0.67505(13) 0.0303(6) Uani 1 1 d .
C37 C 1.1495(3) 0.8834(2) 0.66184(15) 0.0406(8) Uani 1 1 d .
H37 H 1.2226 0.8585 0.6545 0.049 Uiso 1 1 calc R
C38 C 1.1387(3) 0.9725(2) 0.65963(17) 0.0461(8) Uani 1 1 d .
H38 H 1.2044 1.0082 0.6510 0.055 Uiso 1 1 calc R
C39 C 1.0289(3) 1.0075(2) 0.67046(15) 0.0424(8) Uani 1 1 d .
H39 H 1.0189 1.0669 0.6684 0.051 Uiso 1 1 calc R
C40 C 0.9347(3) 0.9528(2) 0.68437(14) 0.0363(7) Uani 1 1 d .
H40 H 0.8610 0.9766 0.6920 0.044 Uiso 1 1 calc R
C41 C 1.0694(3) 0.8649(2) 0.48231(14) 0.0353(7) Uani 1 1 d .
C42 C 1.1443(3) 0.9398(2) 0.48365(15) 0.0414(8) Uani 1 1 d .
H42 H 1.1130 0.9920 0.4707 0.050 Uiso 1 1 calc R
C43 C 1.2627(3) 0.9373(3) 0.50369(15) 0.0446(8) Uani 1 1 d .
H43 H 1.3109 0.9877 0.5045 0.053 Uiso 1 1 calc R
C44 C 1.3112(3) 0.8605(3) 0.52265(16) 0.0447(8) Uani 1 1 d .
C45 C 1.2415(3) 0.7859(3) 0.52256(16) 0.0445(8) Uani 1 1 d .
H45 H 1.2748 0.7344 0.5356 0.053 Uiso 1 1 calc R
C46 C 1.1190(3) 0.7872(2) 0.50266(14) 0.0376(7) Uani 1 1 d .
C47 C 1.0511(3) 0.7069(2) 0.50429(15) 0.0407(8) Uani 1 1 d .
H47 H 1.0904 0.6593 0.5202 0.049 Uiso 1 1 calc R
C48 C 0.8753(3) 0.6118(2) 0.49259(17) 0.0432(8) Uani 1 1 d .
H48A H 0.8372 0.6115 0.5334 0.052 Uiso 1 1 calc R
H48B H 0.9314 0.5651 0.4916 0.052 Uiso 1 1 calc R
C49 C 0.7825(3) 0.5990(2) 0.43870(19) 0.0491(9) Uani 1 1 d .
H49A H 0.8198 0.5817 0.3994 0.059 Uiso 1 1 calc R
H49B H 0.7238 0.5543 0.4487 0.059 Uiso 1 1 calc R
C50 C 0.6145(3) 0.6848(2) 0.41085(16) 0.0404(7) Uani 1 1 d .
H50 H 0.5715 0.6322 0.4060 0.048 Uiso 1 1 calc R
C51 C 0.5528(3) 0.7620(2) 0.39502(14) 0.0352(7) Uani 1 1 d .
C52 C 0.4295(3) 0.7522(2) 0.37734(15) 0.0405(7) Uani 1 1 d .
H52 H 0.3918 0.6976 0.3777 0.049 Uiso 1 1 calc R
C53 C 0.3648(3) 0.8220(2) 0.35973(15) 0.0384(7) Uani 1 1 d .
C54 C 0.4204(3) 0.9037(2) 0.35937(17) 0.0471(9) Uani 1 1 d .
H54 H 0.3760 0.9512 0.3479 0.057 Uiso 1 1 calc R
C55 C 0.5407(3) 0.9147(2) 0.37590(16) 0.0433(8) Uani 1 1 d .
H55 H 0.5769 0.9697 0.3746 0.052 Uiso 1 1 calc R
C56 C 0.6105(3) 0.8447(2) 0.39470(13) 0.0327(6) Uani 1 1 d .
C57 C 0.6012(3) 0.6725(2) 0.89943(14) 0.0374(7) Uani 1 1 d .
C58 C 0.5221(3) 0.6105(2) 0.86762(17) 0.0491(9) Uani 1 1 d .
H58 H 0.5488 0.5553 0.8581 0.059 Uiso 1 1 calc R
C59 C 0.4060(3) 0.6304(3) 0.85037(17) 0.0523(9) Uani 1 1 d .
H59 H 0.3549 0.5884 0.8298 0.063 Uiso 1 1 calc R
C60 C 0.3649(3) 0.7120(3) 0.86339(17) 0.0476(9) Uani 1 1 d .
C61 C 0.4385(3) 0.7745(2) 0.89318(16) 0.0480(9) Uani 1 1 d .
H61 H 0.4101 0.8295 0.9014 0.058 Uiso 1 1 calc R
C62 C 0.5582(3) 0.7558(2) 0.91167(15) 0.0410(8) Uani 1 1 d .
C63 C 0.6272(3) 0.8222(2) 0.94686(16) 0.0441(8) Uani 1 1 d .
H63 H 0.5896 0.8737 0.9561 0.053 Uiso 1 1 calc R
C64 C 0.7937(3) 0.8839(2) 1.01110(17) 0.0475(9) Uani 1 1 d .
H64A H 0.7822 0.8687 1.0552 0.057 Uiso 1 1 calc R
H64B H 0.7574 0.9392 1.0037 0.057 Uiso 1 1 calc R
C65 C 0.9254(3) 0.8900(2) 0.99885(16) 0.0451(8) Uani 1 1 d .
H65A H 0.9385 0.9238 0.9612 0.054 Uiso 1 1 calc R
H65B H 0.9694 0.9182 1.0353 0.054 Uiso 1 1 calc R
C66 C 1.0749(3) 0.7827(2) 1.00709(15) 0.0412(8) Uani 1 1 d .
H66 H 1.1227 0.8272 1.0270 0.049 Uiso 1 1 calc R
C67 C 1.1276(3) 0.7004(2) 1.00003(15) 0.0394(7) Uani 1 1 d .
C68 C 1.2478(3) 0.6932(2) 1.02328(16) 0.0460(8) Uani 1 1 d .
H68 H 1.2893 0.7414 1.0421 0.055 Uiso 1 1 calc R
C69 C 1.3029(3) 0.6166(3) 1.01823(16) 0.0480(9) Uani 1 1 d .
C70 C 1.2424(3) 0.5432(2) 0.98995(16) 0.0476(9) Uani 1 1 d .
H70 H 1.2806 0.4907 0.9872 0.057 Uiso 1 1 calc R
C71 C 1.1264(3) 0.5493(2) 0.96633(16) 0.0439(8) Uani 1 1 d .
H71 H 1.0868 0.5002 0.9476 0.053 Uiso 1 1 calc R
C72 C 1.0657(3) 0.6272(2) 0.96950(14) 0.0379(7) Uani 1 1 d .
C73 C 0.4155(6) 0.9204(5) 0.0690(4) 0.125(3) Uani 1 1 d .
C74 C 0.4172(18) 0.5939(8) 0.5193(9) 0.339(13) Uani 1 1 d .
O1 O 0.6319(2) 0.91330(17) 0.18823(14) 0.0584(7) Uani 1 1 d .
O2 O 1.2151(2) 0.75911(15) 0.16207(12) 0.0458(6) Uani 1 1 d .
O3 O 0.5269(2) 0.61480(17) 0.69191(15) 0.0630(8) Uani 1 1 d .
O4 O 1.14608(19) 0.69778(15) 0.65940(12) 0.0453(6) Uani 1 1 d .
O5 O 0.9557(2) 0.63000(14) 0.94451(10) 0.0393(5) Uani 1 1 d .
O6 O 0.7101(2) 0.64802(14) 0.91667(10) 0.0376(5) Uani 1 1 d .
O7 O 0.72374(18) 0.86019(14) 0.41101(10) 0.0361(5) Uani 1 1 d .
O8 O 0.95600(19) 0.87156(14) 0.46300(10) 0.0373(5) Uani 1 1 d .
O9 O 0.5202(5) 0.9735(3) 0.0775(2) 0.1278(16) Uani 1 1 d .
O10 O 0.4720(12) 0.5610(9) 0.5596(5) 0.334(7) Uani 1 1 d .
O1W O 0.2864(2) 0.55910(19) 0.69890(16) 0.0729(9) Uani 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'
Fe Fe 0.3463 0.8444 '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'
Br Br -0.2901 2.4595 '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
N7 Fe1 N6 83.60(10) . .
N7 Fe1 C1 94.06(11) . .
N6 Fe1 C1 93.37(11) . .
N7 Fe1 C2 93.23(11) . .
N6 Fe1 C2 91.69(11) . .
C1 Fe1 C2 171.55(12) . .
N7 Fe1 N5 165.39(11) . .
N6 Fe1 N5 81.80(11) . .
C1 Fe1 N5 86.41(11) . .
C2 Fe1 N5 87.63(11) . .
N7 Fe1 N8 82.13(10) . .
N6 Fe1 N8 165.27(10) . .
C1 Fe1 N8 91.29(11) . .
C2 Fe1 N8 85.47(11) . .
N5 Fe1 N8 112.46(10) . .
N10 Fe2 N11 83.89(10) . .
N10 Fe2 C3 90.99(11) . .
N11 Fe2 C3 91.72(11) . .
N10 Fe2 N9 82.10(10) . .
N11 Fe2 N9 165.89(11) . .
C3 Fe2 N9 90.25(10) . .
N10 Fe2 C4 93.90(11) . .
N11 Fe2 C4 92.85(11) . .
C3 Fe2 C4 173.64(12) . .
N9 Fe2 C4 86.39(11) . .
N10 Fe2 N12 165.40(10) . .
N11 Fe2 N12 82.53(10) . .
C3 Fe2 N12 84.10(10) . .
N9 Fe2 N12 111.58(10) . .
C4 Fe2 N12 92.11(10) . .
O5 Mn1 O6 96.03(10) . .
O5 Mn1 N15 172.12(11) . .
O6 Mn1 N15 91.29(11) . .
O5 Mn1 N16 91.26(11) . .
O6 Mn1 N16 172.70(10) . .
N15 Mn1 N16 81.42(11) . .
O5 Mn1 N2 90.65(10) . 1_556
O6 Mn1 N2 93.55(10) . 1_556
N15 Mn1 N2 85.98(10) . 1_556
N16 Mn1 N2 86.16(10) . 1_556
O5 Mn1 N4 92.56(9) . .
O6 Mn1 N4 86.20(9) . .
N15 Mn1 N4 90.83(10) . .
N16 Mn1 N4 93.69(10) . .
N2 Mn1 N4 176.79(10) 1_556 .
O8 Mn2 O7 94.65(9) . .
O8 Mn2 N14 173.33(10) . .
O7 Mn2 N14 91.53(10) . .
O8 Mn2 N13 92.09(10) . .
O7 Mn2 N13 173.19(10) . .
N14 Mn2 N13 81.78(11) . .
O8 Mn2 N1 92.61(10) . .
O7 Mn2 N1 91.36(10) . .
N14 Mn2 N1 84.72(10) . .
N13 Mn2 N1 89.31(10) . .
O8 Mn2 N3 92.29(10) . .
O7 Mn2 N3 93.39(9) . .
N14 Mn2 N3 89.84(11) . .
N13 Mn2 N3 85.34(10) . .
N1 Mn2 N3 172.87(11) . .
C1 N1 Mn2 155.1(2) . .
C2 N2 Mn1 149.0(3) . 1_554
C3 N3 Mn2 150.5(2) . .
C4 N4 Mn1 161.3(2) . .
C22 N5 C18 118.2(3) . .
C22 N5 Fe1 129.5(2) . .
C18 N5 Fe1 112.3(2) . .
C17 N6 C16 126.0(3) . .
C17 N6 Fe1 119.1(2) . .
C16 N6 Fe1 114.84(18) . .
C10 N7 C11 125.5(3) . .
C10 N7 Fe1 119.3(2) . .
C11 N7 Fe1 115.05(19) . .
C5 N8 C9 117.3(3) . .
C5 N8 Fe1 130.2(2) . .
C9 N8 Fe1 112.1(2) . .
C23 N9 C27 117.9(3) . .
C23 N9 Fe2 129.7(2) . .
C27 N9 Fe2 112.4(2) . .
C28 N10 C29 125.9(3) . .
C28 N10 Fe2 119.1(2) . .
C29 N10 Fe2 114.75(19) . .
C35 N11 C34 126.9(2) . .
C35 N11 Fe2 118.6(2) . .
C34 N11 Fe2 114.51(18) . .
C40 N12 C36 117.9(3) . .
C40 N12 Fe2 129.7(2) . .
C36 N12 Fe2 111.74(19) . .
C47 N13 C48 121.4(3) . .
C47 N13 Mn2 125.3(2) . .
C48 N13 Mn2 113.3(2) . .
C50 N14 C49 120.0(3) . .
C50 N14 Mn2 126.4(2) . .
C49 N14 Mn2 113.3(2) . .
C63 N15 C64 120.0(3) . .
C63 N15 Mn1 126.1(2) . .
C64 N15 Mn1 113.6(2) . .
C66 N16 C65 120.1(3) . .
C66 N16 Mn1 125.3(2) . .
C65 N16 Mn1 114.5(2) . .
N1 C1 Fe1 175.0(3) . .
N2 C2 Fe1 175.9(3) . .
N3 C3 Fe2 172.5(3) . .
N4 C4 Fe2 175.9(3) . .
N8 C5 C6 122.6(3) . .
N8 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
C7 C6 C5 119.6(3) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 C8 118.4(3) . .
C6 C7 H7 120.8 . .
C8 C7 H7 120.8 . .
C7 C8 C9 119.9(3) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
N8 C9 C8 122.2(3) . .
N8 C9 C10 115.3(3) . .
C8 C9 C10 122.5(3) . .
O2 C10 N7 128.0(3) . .
O2 C10 C9 121.1(3) . .
N7 C10 C9 110.8(3) . .
N7 C11 C12 126.4(3) . .
N7 C11 C16 113.8(3) . .
C12 C11 C16 119.8(3) . .
C13 C12 C11 119.0(3) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C14 C13 C12 121.1(3) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C15 120.9(3) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C14 C15 C16 119.4(3) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C15 C16 N6 127.6(3) . .
C15 C16 C11 119.7(3) . .
N6 C16 C11 112.6(3) . .
O1 C17 N6 127.9(3) . .
O1 C17 C18 121.2(3) . .
N6 C17 C18 110.9(3) . .
N5 C18 C19 121.5(3) . .
N5 C18 C17 115.7(3) . .
C19 C18 C17 122.9(3) . .
C20 C19 C18 119.6(3) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C21 C20 C19 119.0(3) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C20 C21 C22 119.5(3) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
N5 C22 C21 122.1(3) . .
N5 C22 H22 118.9 . .
C21 C22 H22 118.9 . .
N9 C23 C24 123.0(3) . .
N9 C23 H23 118.5 . .
C24 C23 H23 118.5 . .
C25 C24 C23 118.3(3) . .
C25 C24 H24 120.8 . .
C23 C24 H24 120.8 . .
C24 C25 C26 119.4(3) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
C25 C26 C27 119.3(3) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
N9 C27 C26 122.0(3) . .
N9 C27 C28 115.4(3) . .
C26 C27 C28 122.6(3) . .
O3 C28 N10 127.6(3) . .
O3 C28 C27 121.8(3) . .
N10 C28 C27 110.6(3) . .
C30 C29 N10 127.1(3) . .
C30 C29 C34 120.0(3) . .
N10 C29 C34 112.9(3) . .
C31 C30 C29 119.3(3) . .
C31 C30 H30 120.4 . .
C29 C30 H30 120.4 . .
C32 C31 C30 121.5(3) . .
C32 C31 H31 119.2 . .
C30 C31 H31 119.2 . .
C31 C32 C33 120.2(3) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C32 C33 C34 119.8(3) . .
C32 C33 H33 120.1 . .
C34 C33 H33 120.1 . .
N11 C34 C33 126.9(3) . .
N11 C34 C29 113.9(3) . .
C33 C34 C29 119.2(3) . .
O4 C35 N11 128.2(3) . .
O4 C35 C36 121.1(3) . .
N11 C35 C36 110.7(2) . .
N12 C36 C37 121.8(3) . .
N12 C36 C35 116.1(3) . .
C37 C36 C35 121.8(3) . .
C36 C37 C38 119.5(3) . .
C36 C37 H37 120.3 . .
C38 C37 H37 120.3 . .
C39 C38 C37 118.9(3) . .
C39 C38 H38 120.5 . .
C37 C38 H38 120.5 . .
C40 C39 C38 118.7(3) . .
C40 C39 H39 120.6 . .
C38 C39 H39 120.6 . .
N12 C40 C39 123.1(3) . .
N12 C40 H40 118.5 . .
C39 C40 H40 118.5 . .
O8 C41 C42 118.1(3) . .
O8 C41 C46 123.6(3) . .
C42 C41 C46 118.2(3) . .
C43 C42 C41 120.9(3) . .
C43 C42 H42 119.5 . .
C41 C42 H42 119.5 . .
C42 C43 C44 120.5(3) . .
C42 C43 H43 119.7 . .
C44 C43 H43 119.7 . .
C45 C44 C43 120.7(3) . .
C45 C44 Br1 118.8(3) . .
C43 C44 Br1 120.5(3) . .
C44 C45 C46 119.8(3) . .
C44 C45 H45 120.1 . .
C46 C45 H45 120.1 . .
C41 C46 C45 119.9(3) . .
C41 C46 C47 123.3(3) . .
C45 C46 C47 116.9(3) . .
N13 C47 C46 125.4(3) . .
N13 C47 H47 117.3 . .
C46 C47 H47 117.3 . .
N13 C48 C49 108.7(3) . .
N13 C48 H48A 110.0 . .
C49 C48 H48A 110.0 . .
N13 C48 H48B 110.0 . .
C49 C48 H48B 110.0 . .
H48A C48 H48B 108.3 . .
N14 C49 C48 106.8(3) . .
N14 C49 H49A 110.4 . .
C48 C49 H49A 110.4 . .
N14 C49 H49B 110.4 . .
C48 C49 H49B 110.4 . .
H49A C49 H49B 108.6 . .
N14 C50 C51 124.8(3) . .
N14 C50 H50 117.6 . .
C51 C50 H50 117.6 . .
C52 C51 C56 119.8(3) . .
C52 C51 C50 117.0(3) . .
C56 C51 C50 123.1(3) . .
C53 C52 C51 120.8(3) . .
C53 C52 H52 119.6 . .
C51 C52 H52 119.6 . .
C52 C53 C54 119.9(3) . .
C52 C53 Br2 120.2(3) . .
C54 C53 Br2 119.9(2) . .
C55 C54 C53 120.3(3) . .
C55 C54 H54 119.8 . .
C53 C54 H54 119.8 . .
C54 C55 C56 121.6(3) . .
C54 C55 H55 119.2 . .
C56 C55 H55 119.2 . .
O7 C56 C55 118.4(3) . .
O7 C56 C51 124.2(3) . .
C55 C56 C51 117.5(3) . .
O6 C57 C62 124.4(3) . .
O6 C57 C58 117.8(3) . .
C62 C57 C58 117.8(3) . .
C59 C58 C57 121.0(4) . .
C59 C58 H58 119.5 . .
C57 C58 H58 119.5 . .
C58 C59 C60 120.5(4) . .
C58 C59 H59 119.8 . .
C60 C59 H59 119.8 . .
C61 C60 C59 120.7(3) . .
C61 C60 Br3 119.7(3) . .
C59 C60 Br3 119.7(3) . .
C60 C61 C62 120.1(3) . .
C60 C61 H61 119.9 . .
C62 C61 H61 119.9 . .
C57 C62 C61 119.9(3) . .
C57 C62 C63 122.9(3) . .
C61 C62 C63 117.0(3) . .
N15 C63 C62 125.2(3) . .
N15 C63 H63 117.4 . .
C62 C63 H63 117.4 . .
N15 C64 C65 107.9(3) . .
N15 C64 H64A 110.1 . .
C65 C64 H64A 110.1 . .
N15 C64 H64B 110.1 . .
C65 C64 H64B 110.1 . .
H64A C64 H64B 108.4 . .
N16 C65 C64 108.2(3) . .
N16 C65 H65A 110.1 . .
C64 C65 H65A 110.1 . .
N16 C65 H65B 110.1 . .
C64 C65 H65B 110.1 . .
H65A C65 H65B 108.4 . .
N16 C66 C67 126.2(3) . .
N16 C66 H66 116.9 . .
C67 C66 H66 116.9 . .
C68 C67 C72 119.6(3) . .
C68 C67 C66 117.5(3) . .
C72 C67 C66 122.8(3) . .
C69 C68 C67 120.4(3) . .
C69 C68 H68 119.8 . .
C67 C68 H68 119.8 . .
C68 C69 C70 120.9(3) . .
C68 C69 Br4 118.3(3) . .
C70 C69 Br4 120.8(3) . .
C71 C70 C69 119.6(3) . .
C71 C70 H70 120.2 . .
C69 C70 H70 120.2 . .
C70 C71 C72 121.9(3) . .
C70 C71 H71 119.0 . .
C72 C71 H71 119.0 . .
O5 C72 C71 119.4(3) . .
O5 C72 C67 123.0(3) . .
C71 C72 C67 117.5(3) . .
C72 O5 Mn1 130.2(2) . .
C57 O6 Mn1 128.6(2) . .
C56 O7 Mn2 129.0(2) . .
C41 O8 Mn2 129.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N7 1.882(2) .
Fe1 N6 1.899(2) .
Fe1 C1 1.960(3) .
Fe1 C2 1.964(3) .
Fe1 N5 1.996(2) .
Fe1 N8 2.006(2) .
Fe2 N10 1.885(2) .
Fe2 N11 1.892(2) .
Fe2 C3 1.976(3) .
Fe2 N9 1.987(2) .
Fe2 C4 1.989(3) .
Fe2 N12 1.995(2) .
Mn1 O5 1.877(2) .
Mn1 O6 1.889(2) .
Mn1 N15 1.992(3) .
Mn1 N16 1.998(3) .
Mn1 N2 2.305(3) 1_556
Mn1 N4 2.372(3) .
Mn2 O8 1.868(2) .
Mn2 O7 1.887(2) .
Mn2 N14 1.989(3) .
Mn2 N13 1.990(3) .
Mn2 N1 2.304(3) .
Mn2 N3 2.333(3) .
Br1 C44 1.907(3) .
Br2 C53 1.896(3) .
Br3 C60 1.903(4) .
Br4 C69 1.908(4) .
N1 C1 1.150(4) .
N2 C2 1.139(4) .
N2 Mn1 2.305(3) 1_554
N3 C3 1.142(4) .
N4 C4 1.147(4) .
N5 C22 1.338(4) .
N5 C18 1.358(4) .
N6 C17 1.339(4) .
N6 C16 1.402(4) .
N7 C10 1.344(4) .
N7 C11 1.394(4) .
N8 C5 1.333(4) .
N8 C9 1.352(4) .
N9 C23 1.333(4) .
N9 C27 1.352(4) .
N10 C28 1.342(4) .
N10 C29 1.404(4) .
N11 C35 1.345(4) .
N11 C34 1.391(4) .
N12 C40 1.348(4) .
N12 C36 1.353(4) .
N13 C47 1.296(4) .
N13 C48 1.465(4) .
N14 C50 1.277(4) .
N14 C49 1.480(4) .
N15 C63 1.290(4) .
N15 C64 1.471(4) .
N16 C66 1.286(4) .
N16 C65 1.471(4) .
C5 C6 1.385(4) .
C5 H5 0.9300 .
C6 C7 1.360(5) .
C6 H6 0.9300 .
C7 C8 1.367(5) .
C7 H7 0.9300 .
C8 C9 1.374(4) .
C8 H8 0.9300 .
C9 C10 1.497(4) .
C10 O2 1.235(4) .
C11 C12 1.396(4) .
C11 C16 1.418(4) .
C12 C13 1.388(5) .
C12 H12 0.9300 .
C13 C14 1.377(5) .
C13 H13 0.9300 .
C14 C15 1.381(5) .
C14 H14 0.9300 .
C15 C16 1.396(4) .
C15 H15 0.9300 .
C17 O1 1.242(4) .
C17 C18 1.486(5) .
C18 C19 1.379(4) .
C19 C20 1.372(5) .
C19 H19 0.9300 .
C20 C21 1.366(5) .
C20 H20 0.9300 .
C21 C22 1.383(5) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.387(4) .
C23 H23 0.9300 .
C24 C25 1.372(5) .
C24 H24 0.9300 .
C25 C26 1.374(5) .
C25 H25 0.9300 .
C26 C27 1.375(4) .
C26 H26 0.9300 .
C27 C28 1.491(5) .
C28 O3 1.233(4) .
C29 C30 1.383(4) .
C29 C34 1.414(4) .
C30 C31 1.380(5) .
C30 H30 0.9300 .
C31 C32 1.372(5) .
C31 H31 0.9300 .
C32 C33 1.378(5) .
C32 H32 0.9300 .
C33 C34 1.401(4) .
C33 H33 0.9300 .
C35 O4 1.232(3) .
C35 C36 1.493(4) .
C36 C37 1.377(4) .
C37 C38 1.387(5) .
C37 H37 0.9300 .
C38 C39 1.379(5) .
C38 H38 0.9300 .
C39 C40 1.373(4) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 O8 1.319(4) .
C41 C42 1.403(5) .
C41 C46 1.406(5) .
C42 C43 1.370(5) .
C42 H42 0.9300 .
C43 C44 1.380(5) .
C43 H43 0.9300 .
C44 C45 1.368(5) .
C45 C46 1.411(4) .
C45 H45 0.9300 .
C46 C47 1.433(5) .
C47 H47 0.9300 .
C48 C49 1.497(5) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.434(5) .
C50 H50 0.9300 .
C51 C52 1.409(4) .
C51 C56 1.412(4) .
C52 C53 1.365(5) .
C52 H52 0.9300 .
C53 C54 1.387(5) .
C54 C55 1.374(5) .
C54 H54 0.9300 .
C55 C56 1.406(4) .
C55 H55 0.9300 .
C56 O7 1.305(3) .
C57 O6 1.322(4) .
C57 C62 1.407(5) .
C57 C58 1.409(5) .
C58 C59 1.375(5) .
C58 H58 0.9300 .
C59 C60 1.379(5) .
C59 H59 0.9300 .
C60 C61 1.362(5) .
C61 C62 1.414(5) .
C61 H61 0.9300 .
C62 C63 1.425(5) .
C63 H63 0.9300 .
C64 C65 1.504(5) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66 C67 1.424(5) .
C66 H66 0.9300 .
C67 C68 1.414(5) .
C67 C72 1.422(5) .
C68 C69 1.353(5) .
C68 H68 0.9300 .
C69 C70 1.399(5) .
C70 C71 1.370(5) .
C70 H70 0.9300 .
C71 C72 1.401(5) .
C71 H71 0.9300 .
C72 O5 1.313(4) .
C73 O9 1.406(7) .
C74 O10 1.157(18) .
