#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:21:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179478 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/75/4337547.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_4337547
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
'C76 H52 Fe2 Mn2 N16 O6, 3(C2 H3 N), H1.60 O0.40,  0.6(H4 O)'
_chemical_formula_sum            'C82 H65 Fe2 Mn2 N19 O7'
_chemical_formula_weight         1650.11
_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                 104.701(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4103(15)
_cell_length_b                   23.7012(17)
_cell_length_c                   20.3902(11)
_cell_measurement_reflns_used    4815
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.88
_cell_measurement_theta_min      2.16
_cell_volume                     8138.5(10)
_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      291(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40849
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.8581
_exptl_absorpt_correction_T_min  0.8243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         14721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0475
_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)+(0.07P)²+1.88P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                12079
_reflns_number_total             14721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401753y_si_002.cif
_cod_data_source_block           1
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               4337547
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 0.19230(17) 0.65711(14) 0.14059(16) 0.0460(7) Uani 1 1 d .
C2 C 0.18446(16) 0.61440(12) 0.32273(16) 0.0419(7) Uani 1 1 d .
C3 C 0.18794(16) 0.56250(13) 0.21053(15) 0.0425(7) Uani 1 1 d .
C4 C 0.29256(18) 0.28845(13) 0.22808(16) 0.0452(7) Uani 1 1 d .
C5 C 0.28375(17) 0.23676(13) 0.33571(15) 0.0422(6) Uani 1 1 d .
C6 C 0.32871(17) 0.29854(12) 0.66430(15) 0.0403(6) Uani 1 1 d .
C7 C 0.35830(17) 0.59053(14) 0.26392(17) 0.0511(8) Uani 1 1 d .
H7 H 0.3359 0.5556 0.2495 0.061 Uiso 1 1 calc R
C8 C 0.43961(17) 0.59518(13) 0.28765(16) 0.0445(7) Uani 1 1 d .
H8 H 0.4716 0.5636 0.2891 0.053 Uiso 1 1 calc R
C9 C 0.47375(18) 0.64720(14) 0.30939(14) 0.0447(7) Uani 1 1 d .
H9 H 0.5285 0.6504 0.3258 0.054 Uiso 1 1 calc R
C10 C 0.42544(17) 0.69456(13) 0.30638(15) 0.0449(7) Uani 1 1 d .
C11 C 0.34313(18) 0.68863(14) 0.28199(16) 0.0497(8) Uani 1 1 d .
C12 C 0.29053(18) 0.73291(14) 0.28164(16) 0.0470(7) Uani 1 1 d .
C13 C 0.32094(19) 0.78708(14) 0.29989(17) 0.0519(8) Uani 1 1 d .
H13 H 0.2873 0.8180 0.2966 0.062 Uiso 1 1 calc R
C14 C 0.40602(18) 0.79346(13) 0.32393(16) 0.0495(8) Uani 1 1 d .
H14 H 0.4275 0.8287 0.3379 0.059 Uiso 1 1 calc R
C15 C 0.45426(19) 0.74901(14) 0.32621(16) 0.0560(9) Uani 1 1 d .
H15 H 0.5088 0.7544 0.3415 0.067 Uiso 1 1 calc R
C16 C 0.14766(17) 0.75179(12) 0.24675(15) 0.0421(6) Uani 1 1 d .
C17 C 0.07131(16) 0.72233(12) 0.21882(15) 0.0393(6) Uani 1 1 d .
C18 C 0.00056(16) 0.75248(13) 0.20606(15) 0.0436(7) Uani 1 1 d .
H18 H 0.0001 0.7906 0.2168 0.052 Uiso 1 1 calc R
C19 C -0.07052(17) 0.72345(13) 0.17636(16) 0.0458(7) Uani 1 1 d .
H19 H -0.1187 0.7426 0.1633 0.055 Uiso 1 1 calc R
C20 C -0.06665(16) 0.66566(12) 0.16717(14) 0.0394(6) Uani 1 1 d .
C21 C 0.00878(16) 0.63746(13) 0.18645(15) 0.0423(7) Uani 1 1 d .
C22 C 0.00905(17) 0.57861(13) 0.17772(18) 0.0503(8) Uani 1 1 d .
H22 H 0.0561 0.5582 0.1901 0.060 Uiso 1 1 calc R
C23 C -0.06558(16) 0.55078(14) 0.14913(16) 0.0450(7) Uani 1 1 d .
H23 H -0.0655 0.5116 0.1483 0.054 Uiso 1 1 calc R
C24 C -0.13713(17) 0.57762(14) 0.12294(16) 0.0488(7) Uani 1 1 d .
H24 H -0.1816 0.5589 0.0974 0.059 Uiso 1 1 calc R
C25 C -0.13758(16) 0.63390(13) 0.13748(14) 0.0393(6) Uani 1 1 d .
H25 H -0.1861 0.6527 0.1277 0.047 Uiso 1 1 calc R
C26 C 0.09017(17) 0.41424(14) 0.10082(16) 0.0478(7) Uani 1 1 d .
C27 C 0.05221(17) 0.41981(13) 0.03174(16) 0.0447(7) Uani 1 1 d .
H27 H 0.0820 0.4260 0.0005 0.054 Uiso 1 1 calc R
C28 C -0.02979(18) 0.41612(13) 0.01003(16) 0.0473(7) Uani 1 1 d .
H28 H -0.0545 0.4193 -0.0359 0.057 Uiso 1 1 calc R
C29 C -0.07500(17) 0.40781(13) 0.05541(16) 0.0459(7) Uani 1 1 d .
H29 H -0.1300 0.4058 0.0403 0.055 Uiso 1 1 calc R
C30 C -0.03775(17) 0.40238(13) 0.12461(16) 0.0458(7) Uani 1 1 d .
H30 H -0.0681 0.3964 0.1555 0.055 Uiso 1 1 calc R
C31 C 0.04398(17) 0.40589(13) 0.14698(16) 0.0439(7) Uani 1 1 d .
C32 C 0.08041(17) 0.39918(13) 0.21831(16) 0.0453(7) Uani 1 1 d .
H32 H 0.0467 0.3906 0.2457 0.054 Uiso 1 1 calc R
C33 C 0.18408(19) 0.39353(16) 0.32662(16) 0.0531(8) Uani 1 1 d .
H33A H 0.1414 0.3966 0.3491 0.064 Uiso 1 1 calc R
H33B H 0.2092 0.3569 0.3364 0.064 Uiso 1 1 calc R
C34 C 0.24303(19) 0.44047(15) 0.34706(16) 0.0508(8) Uani 1 1 d .
H34A H 0.2727 0.4360 0.3939 0.061 Uiso 1 1 calc R
H34B H 0.2161 0.4766 0.3422 0.061 Uiso 1 1 calc R
C35 C 0.37420(19) 0.44136(14) 0.32271(17) 0.0531(8) Uani 1 1 d .
H35 H 0.3954 0.4438 0.3693 0.064 Uiso 1 1 calc R
C36 C 0.42797(17) 0.44245(12) 0.27848(15) 0.0428(7) Uani 1 1 d .
C37 C 0.50838(17) 0.44268(13) 0.31236(16) 0.0449(7) Uani 1 1 d .
H37 H 0.5236 0.4416 0.3595 0.054 Uiso 1 1 calc R
C38 C 0.56544(18) 0.44453(13) 0.27597(17) 0.0485(7) Uani 1 1 d .
H38 H 0.6190 0.4442 0.2986 0.058 Uiso 1 1 calc R
C39 C 0.54268(18) 0.44689(13) 0.20583(16) 0.0456(7) Uani 1 1 d .
H39 H 0.5813 0.4491 0.1817 0.055 Uiso 1 1 calc R
C40 C 0.46340(17) 0.44602(13) 0.17134(17) 0.0457(7) Uani 1 1 d .
H40 H 0.4488 0.4468 0.1242 0.055 Uiso 1 1 calc R
C41 C 0.40471(17) 0.44396(13) 0.20794(16) 0.0455(7) Uani 1 1 d .
C42 C 0.46473(17) 0.28553(13) 0.30256(15) 0.0435(7) Uani 1 1 d .
H42 H 0.4351 0.3163 0.2819 0.052 Uiso 1 1 calc R
C43 C 0.54412(18) 0.29308(13) 0.33681(17) 0.0510(8) Uani 1 1 d .
H43 H 0.5667 0.3289 0.3403 0.061 Uiso 1 1 calc R
C44 C 0.58963(18) 0.24692(13) 0.36581(16) 0.0513(8) Uani 1 1 d .
H44 H 0.6432 0.2513 0.3873 0.062 Uiso 1 1 calc R
C45 C 0.55338(17) 0.19330(13) 0.36227(16) 0.0447(7) Uani 1 1 d .
C46 C 0.47364(17) 0.18672(13) 0.32828(16) 0.0444(7) Uani 1 1 d .
C47 C 0.42979(19) 0.13743(14) 0.32422(17) 0.0520(8) Uani 1 1 d .
C48 C 0.47049(16) 0.08928(12) 0.35454(15) 0.0409(6) Uani 1 1 d .
H48 H 0.4439 0.0551 0.3533 0.049 Uiso 1 1 calc R
C49 C 0.55117(19) 0.09319(15) 0.38650(17) 0.0530(8) Uani 1 1 d .
H49 H 0.5788 0.0611 0.4054 0.064 Uiso 1 1 calc R
C50 C 0.59047(18) 0.14394(13) 0.39054(15) 0.0475(7) Uani 1 1 d .
H50 H 0.6440 0.1453 0.4131 0.057 Uiso 1 1 calc R
C51 C 0.30773(19) 0.09582(14) 0.27821(19) 0.0552(8) Uani 1 1 d .
C52 C 0.2259(2) 0.10935(14) 0.23471(18) 0.0538(8) Uani 1 1 d .
C53 C 0.16515(18) 0.07088(14) 0.21203(16) 0.0462(7) Uani 1 1 d .
H53 H 0.1750 0.0326 0.2200 0.055 Uiso 1 1 calc R
C54 C 0.0903(2) 0.08851(15) 0.17783(19) 0.0583(9) Uani 1 1 d .
H54 H 0.0495 0.0624 0.1639 0.070 Uiso 1 1 calc R
C55 C 0.07596(18) 0.14585(13) 0.16416(17) 0.0471(7) Uani 1 1 d .
C56 C 0.13713(17) 0.18423(14) 0.18731(16) 0.0468(7) Uani 1 1 d .
C57 C 0.12453(17) 0.24161(13) 0.17294(15) 0.0451(7) Uani 1 1 d .
H57 H 0.1664 0.2670 0.1854 0.054 Uiso 1 1 calc R
C58 C 0.04901(17) 0.26056(13) 0.13986(15) 0.0445(7) Uani 1 1 d .
H58 H 0.0400 0.2989 0.1316 0.053 Uiso 1 1 calc R
C59 C -0.01349(18) 0.22207(13) 0.11893(16) 0.0468(7) Uani 1 1 d .
H59 H -0.0640 0.2347 0.0968 0.056 Uiso 1 1 calc R
C60 C 0.00019(17) 0.16586(13) 0.13130(16) 0.0469(7) Uani 1 1 d .
H60 H -0.0415 0.1404 0.1177 0.056 Uiso 1 1 calc R
C61 C 0.44638(17) 0.35180(13) 0.49963(16) 0.0433(7) Uani 1 1 d .
C62 C 0.47775(17) 0.40589(13) 0.50567(15) 0.0444(7) Uani 1 1 d .
H62 H 0.4438 0.4368 0.4994 0.053 Uiso 1 1 calc R
C63 C 0.55922(17) 0.41441(14) 0.52094(15) 0.0457(7) Uani 1 1 d .
H63 H 0.5798 0.4508 0.5252 0.055 Uiso 1 1 calc R
C64 C 0.61027(19) 0.36768(13) 0.52996(16) 0.0470(7) Uani 1 1 d .
H64 H 0.6649 0.3731 0.5400 0.056 Uiso 1 1 calc R
C65 C 0.57961(17) 0.31336(14) 0.52392(16) 0.0480(7) Uani 1 1 d .
H65 H 0.6137 0.2825 0.5300 0.058 Uiso 1 1 calc R
C66 C 0.49835(18) 0.30517(14) 0.50888(16) 0.0479(7) Uani 1 1 d .
C67 C 0.47059(17) 0.24662(13) 0.51131(14) 0.0411(6) Uani 1 1 d .
H67 H 0.5081 0.2179 0.5173 0.049 Uiso 1 1 calc R
C68 C 0.37754(16) 0.17263(13) 0.50568(15) 0.0430(7) Uani 1 1 d .
H68A H 0.4230 0.1505 0.5292 0.052 Uiso 1 1 calc R
H68B H 0.3595 0.1588 0.4596 0.052 Uiso 1 1 calc R
C69 C 0.31036(17) 0.16836(13) 0.54236(15) 0.0451(7) Uani 1 1 d .
H69A H 0.2830 0.1325 0.5322 0.054 Uiso 1 1 calc R
H69B H 0.3320 0.1710 0.5910 0.054 Uiso 1 1 calc R
C70 C 0.18069(17) 0.20634(13) 0.51061(16) 0.0460(7) Uani 1 1 d .
H70 H 0.1636 0.1706 0.5195 0.055 Uiso 1 1 calc R
C71 C 0.12041(17) 0.25010(13) 0.48844(16) 0.0460(7) Uani 1 1 d .
C72 C 0.03790(16) 0.23184(14) 0.47480(15) 0.0435(7) Uani 1 1 d .
H72 H 0.0263 0.1938 0.4778 0.052 Uiso 1 1 calc R
C73 C -0.02355(19) 0.27066(15) 0.45730(18) 0.0538(8) Uani 1 1 d .
H73 H -0.0762 0.2603 0.4528 0.065 Uiso 1 1 calc R
C74 C -0.00251(17) 0.32489(13) 0.44712(15) 0.0450(7) Uani 1 1 d .
H74 H -0.0434 0.3507 0.4321 0.054 Uiso 1 1 calc R
C75 C 0.07551(16) 0.34488(13) 0.45742(14) 0.0396(6) Uani 1 1 d .
H75 H 0.0850 0.3829 0.4513 0.048 Uiso 1 1 calc R
C76 C 0.14034(16) 0.30622(13) 0.47735(15) 0.0416(7) Uani 1 1 d .
C77 C 0.29024(19) -0.00287(15) 0.51037(16) 0.0521(8) Uani 1 1 d .
H77A H 0.2684 0.0213 0.5388 0.078 Uiso 1 1 calc R
H77B H 0.3052 -0.0383 0.5329 0.078 Uiso 1 1 calc R
H77C H 0.2512 -0.0092 0.4684 0.078 Uiso 1 1 calc R
C78 C 0.3580(2) 0.02310(14) 0.49706(17) 0.0552(8) Uani 1 1 d .
C79 C 0.3171(2) 0.87383(15) 0.42391(18) 0.0549(8) Uani 1 1 d .
H79B H 0.3667 0.8683 0.4124 0.082 Uiso 1 1 calc R
H79C H 0.3234 0.9022 0.4584 0.082 Uiso 1 1 calc R
H79A H 0.2776 0.8857 0.3844 0.082 Uiso 1 1 calc R
C80 C 0.29195(19) 0.82020(15) 0.44942(15) 0.0495(7) Uani 1 1 d .
C81 C 0.12850(19) -0.06685(15) 0.18962(18) 0.0554(8) Uani 1 1 d .
H81B H 0.1569 -0.0565 0.2348 0.083 Uiso 1 1 calc R
H81C H 0.0898 -0.0952 0.1917 0.083 Uiso 1 1 calc R
H81A H 0.1023 -0.0342 0.1663 0.083 Uiso 1 1 calc R
C82 C 0.1835(2) -0.08891(14) 0.15367(18) 0.0564(8) Uani 1 1 d .
Fe1 Fe 0.19174(2) 0.640647(16) 0.23320(2) 0.03548(11) Uani 1 1 d .
Fe2 Fe 0.30964(2) 0.210441(17) 0.25247(2) 0.04025(11) Uani 1 1 d .
Mn1 Mn 0.23750(2) 0.424836(18) 0.20345(2) 0.03862(11) Uani 1 1 d .
Mn2 Mn 0.30685(2) 0.283866(18) 0.49592(2) 0.03883(11) Uani 1 1 d .
N1 N 0.19373(15) 0.66868(11) 0.08531(13) 0.0471(6) Uani 1 1 d .
N2 N 0.17988(15) 0.59857(11) 0.37469(13) 0.0474(6) Uani 1 1 d .
N3 N 0.19442(15) 0.51459(11) 0.19870(13) 0.0468(6) Uani 1 1 d .
N4 N 0.28425(14) 0.33452(11) 0.21434(13) 0.0468(6) Uani 1 1 d .
N5 N 0.27477(13) 0.25548(10) 0.38336(12) 0.0406(5) Uani 1 1 d .
N6 N 0.33826(14) 0.29972(11) 0.61087(12) 0.0433(6) Uani 1 1 d .
N7 N 0.31004(13) 0.63678(11) 0.26128(12) 0.0421(6) Uani 1 1 d .
N8 N 0.21078(15) 0.71708(10) 0.25930(14) 0.0476(6) Uani 1 1 d .
N9 N 0.07757(13) 0.66637(10) 0.20993(12) 0.0401(5) Uani 1 1 d .
N10 N 0.15298(15) 0.40377(11) 0.24732(13) 0.0446(6) Uani 1 1 d .
N11 N 0.29884(14) 0.43714(11) 0.29985(13) 0.0446(6) Uani 1 1 d .
N12 N 0.42955(15) 0.23323(11) 0.29880(13) 0.0471(6) Uani 1 1 d .
N13 N 0.35554(15) 0.14203(11) 0.28741(14) 0.0476(6) Uani 1 1 d .
N14 N 0.21224(14) 0.16616(11) 0.22174(13) 0.0480(6) Uani 1 1 d .
N15 N 0.39910(14) 0.23312(11) 0.50581(12) 0.0421(5) Uani 1 1 d .
N16 N 0.25670(14) 0.21388(10) 0.51877(13) 0.0446(6) Uani 1 1 d .
N17 N 0.41494(16) 0.04573(12) 0.48609(15) 0.0555(7) Uani 1 1 d .
N18 N 0.27359(16) 0.77939(12) 0.47223(14) 0.0514(6) Uani 1 1 d .
N19 N 0.22818(17) -0.10695(13) 0.12501(15) 0.0621(8) Uani 1 1 d .
O1 O 0.14905(12) 0.80642(9) 0.25758(10) 0.0444(5) Uani 1 1 d .
O2 O 0.17048(11) 0.41177(8) 0.11519(10) 0.0385(4) Uani 1 1 d .
O3 O 0.32749(11) 0.44736(9) 0.17384(10) 0.0457(5) Uani 1 1 d .
O4 O 0.32051(12) 0.04360(9) 0.30036(11) 0.0492(5) Uani 1 1 d .
O5 O 0.36766(11) 0.34581(9) 0.48117(10) 0.0430(5) Uani 1 1 d .
O6 O 0.21233(11) 0.32609(8) 0.48511(10) 0.0419(4) Uani 1 1 d .
O1W O 0.0000 0.5000 0.5000 0.0553(10) Uani 0.80 2 d SP
H1WD H 0.0172 0.5140 0.4680 0.066 Uiso 0.40 1 d PR
H1WA H -0.0427 0.4819 0.4834 0.083 Uiso 0.40 1 d PR
H1WB H 0.0346 0.4777 0.5233 0.083 Uiso 0.40 1 d PR
H1WC H -0.0091 0.5264 0.5252 0.083 Uiso 0.40 1 d PR
O2W O 0.7176(4) 0.5424(3) 0.4377(4) 0.0503(17) Uani 0.30 1 d P
H2WD H 0.6704 0.5396 0.4417 0.060 Uiso 0.30 1 d PR
H2WA H 0.7496 0.5283 0.4724 0.075 Uiso 0.30 1 d PR
H2WB H 0.7217 0.5246 0.4024 0.075 Uiso 0.30 1 d PR
H2WC H 0.7289 0.5769 0.4341 0.075 Uiso 0.30 1 d PR
O3W O 0.8456(4) 0.5129(3) 0.5333(4) 0.0522(17) Uani 0.30 1 d P
H3WD H 0.8044 0.5224 0.5029 0.063 Uiso 0.30 1 d PR
H3WA H 0.8867 0.5191 0.5191 0.078 Uiso 0.30 1 d PR
H3WB H 0.8481 0.5321 0.5690 0.078 Uiso 0.30 1 d PR
H3WC H 0.8430 0.4780 0.5421 0.078 Uiso 0.30 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
_geom_angle_site_symmetry_3
N1 C1 Fe1 177.9(3) . .
N2 C2 Fe1 179.3(3) . .
N3 C3 Fe1 172.7(3) . .
N4 C4 Fe2 178.5(3) . .
N5 C5 Fe2 173.2(3) . .
N6 C6 Fe2 174.8(3) . 4_566
N7 C7 C8 120.9(3) . .
N7 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C7 C8 C9 120.0(3) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C8 C9 C10 119.7(3) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C9 C10 C11 119.1(3) . .
C9 C10 C15 124.0(3) . .
C11 C10 C15 116.9(3) . .
N7 C11 C12 116.6(3) . .
N7 C11 C10 120.6(3) . .
C12 C11 C10 122.6(3) . .
C11 C12 N8 113.4(3) . .
C11 C12 C13 119.0(3) . .
N8 C12 C13 127.5(3) . .
C12 C13 C14 118.1(3) . .
C12 C13 H13 120.9 . .
C14 C13 H13 120.9 . .
C15 C14 C13 120.6(3) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C10 122.5(3) . .
C14 C15 H15 118.8 . .
C10 C15 H15 118.8 . .
O1 C16 N8 126.3(3) . .
O1 C16 C17 120.4(2) . .
N8 C16 C17 113.3(3) . .
N9 C17 C18 125.4(3) . .
N9 C17 C16 114.9(2) . .
C18 C17 C16 119.7(3) . .
C17 C18 C19 117.9(3) . .
C17 C18 H18 121.0 . .
C19 C18 H18 121.0 . .
C20 C19 C18 118.2(3) . .
C20 C19 H19 120.9 . .
C18 C19 H19 120.9 . .
C19 C20 C21 119.7(3) . .
C19 C20 C25 120.4(3) . .
C21 C20 C25 119.9(3) . .
N9 C21 C22 121.0(3) . .
N9 C21 C20 121.7(3) . .
C22 C21 C20 117.3(3) . .
C21 C22 C23 118.3(3) . .
C21 C22 H22 120.9 . .
C23 C22 H22 120.9 . .
C24 C23 C22 125.3(3) . .
C24 C23 H23 117.3 . .
C22 C23 H23 117.3 . .
C25 C24 C23 114.8(3) . .
C25 C24 H24 122.6 . .
C23 C24 H24 122.6 . .
C24 C25 C20 123.3(3) . .
C24 C25 H25 118.4 . .
C20 C25 H25 118.4 . .
O2 C26 C31 125.9(3) . .
O2 C26 C27 114.8(3) . .
C31 C26 C27 119.0(3) . .
C28 C27 C26 120.0(3) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C29 C28 C27 120.9(3) . .
C29 C28 H28 119.5 . .
C27 C28 H28 119.5 . .
C28 C29 C30 119.6(3) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
C31 C30 C29 120.1(3) . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C31 C26 120.4(3) . .
C30 C31 C32 118.6(3) . .
C26 C31 C32 120.9(3) . .
N10 C32 C31 126.7(3) . .
N10 C32 H32 116.6 . .
C31 C32 H32 116.6 . .
C34 C33 N10 101.7(2) . .
C34 C33 H33A 111.4 . .
N10 C33 H33A 111.4 . .
C34 C33 H33B 111.4 . .
N10 C33 H33B 111.4 . .
H33A C33 H33B 109.3 . .
C33 C34 N11 106.6(2) . .
C33 C34 H34A 110.4 . .
N11 C34 H34A 110.4 . .
C33 C34 H34B 110.4 . .
N11 C34 H34B 110.4 . .
H34A C34 H34B 108.6 . .
N11 C35 C36 122.5(3) . .
N11 C35 H35 118.8 . .
C36 C35 H35 118.8 . .
C41 C36 C37 120.2(3) . .
C41 C36 C35 125.2(3) . .
C37 C36 C35 114.6(3) . .
C38 C37 C36 120.1(3) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C39 119.9(3) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C40 C39 C38 120.8(3) . .
C40 C39 H39 119.6 . .
C38 C39 H39 119.6 . .
C39 C40 C41 119.7(3) . .
C39 C40 H40 120.1 . .
C41 C40 H40 120.1 . .
O3 C41 C36 121.6(3) . .
O3 C41 C40 119.1(3) . .
C36 C41 C40 119.2(3) . .
N12 C42 C43 121.0(3) . .
N12 C42 H42 119.5 . .
C43 C42 H42 119.5 . .
C44 C43 C42 119.8(3) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C43 C44 C45 119.1(3) . .
C43 C44 H44 120.4 . .
C45 C44 H44 120.4 . .
C50 C45 C46 114.3(3) . .
C50 C45 C44 125.6(3) . .
C46 C45 C44 120.1(3) . .
C47 C46 N12 114.0(3) . .
C47 C46 C45 126.0(3) . .
N12 C46 C45 119.8(3) . .
N13 C47 C46 114.1(3) . .
N13 C47 C48 128.9(3) . .
C46 C47 C48 116.8(3) . .
C49 C48 C47 119.3(3) . .
C49 C48 H48 120.4 . .
C47 C48 H48 120.4 . .
C50 C49 C48 120.9(3) . .
C50 C49 H49 119.6 . .
C48 C49 H49 119.6 . .
C49 C50 C45 122.7(3) . .
C49 C50 H50 118.7 . .
C45 C50 H50 118.7 . .
O4 C51 N13 131.7(3) . .
O4 C51 C52 116.9(3) . .
N13 C51 C52 111.3(3) . .
N14 C52 C53 119.9(3) . .
N14 C52 C51 114.2(3) . .
C53 C52 C51 125.7(3) . .
C54 C53 C52 120.9(3) . .
C54 C53 H53 119.5 . .
C52 C53 H53 119.5 . .
C53 C54 C55 119.6(3) . .
C53 C54 H54 120.2 . .
C55 C54 H54 120.2 . .
C56 C55 C54 119.1(3) . .
C56 C55 C60 119.2(3) . .
C54 C55 C60 121.5(3) . .
N14 C56 C55 120.9(3) . .
N14 C56 C57 119.0(3) . .
C55 C56 C57 120.0(3) . .
C58 C57 C56 119.7(3) . .
C58 C57 H57 120.2 . .
C56 C57 H57 120.2 . .
C57 C58 C59 120.2(3) . .
C57 C58 H58 119.9 . .
C59 C58 H58 119.9 . .
C60 C59 C58 119.6(3) . .
C60 C59 H59 120.2 . .
C58 C59 H59 120.2 . .
C59 C60 C55 121.2(3) . .
C59 C60 H60 119.4 . .
C55 C60 H60 119.4 . .
O5 C61 C62 118.5(3) . .
O5 C61 C66 122.2(3) . .
C62 C61 C66 119.2(3) . .
C61 C62 C63 120.8(3) . .
C61 C62 H62 119.6 . .
C63 C62 H62 119.6 . .
C62 C63 C64 119.5(3) . .
C62 C63 H63 120.3 . .
C64 C63 H63 120.3 . .
C65 C64 C63 120.3(3) . .
C65 C64 H64 119.9 . .
C63 C64 H64 119.9 . .
C66 C65 C64 119.9(3) . .
C66 C65 H65 120.0 . .
C64 C65 H65 120.0 . .
C65 C66 C61 120.3(3) . .
C65 C66 C67 116.8(3) . .
C61 C66 C67 122.5(3) . .
N15 C67 C66 124.0(3) . .
N15 C67 H67 118.0 . .
C66 C67 H67 118.0 . .
N15 C68 C69 106.6(2) . .
N15 C68 H68A 110.4 . .
C69 C68 H68A 110.4 . .
N15 C68 H68B 110.4 . .
C69 C68 H68B 110.4 . .
H68A C68 H68B 108.6 . .
N16 C69 C68 107.4(2) . .
N16 C69 H69A 110.2 . .
C68 C69 H69A 110.2 . .
N16 C69 H69B 110.2 . .
C68 C69 H69B 110.2 . .
H69A C69 H69B 108.5 . .
N16 C70 C71 124.6(3) . .
N16 C70 H70 117.7 . .
C71 C70 H70 117.7 . .
C76 C71 C72 121.4(3) . .
C76 C71 C70 122.2(3) . .
C72 C71 C70 116.3(3) . .
C73 C72 C71 120.7(3) . .
C73 C72 H72 119.7 . .
C71 C72 H72 119.7 . .
C74 C73 C72 116.3(3) . .
C74 C73 H73 121.8 . .
C72 C73 H73 121.8 . .
C73 C74 C75 125.6(3) . .
C73 C74 H74 117.2 . .
C75 C74 H74 117.2 . .
C74 C75 C76 119.4(3) . .
C74 C75 H75 120.3 . .
C76 C75 H75 120.3 . .
O6 C76 C71 126.0(3) . .
O6 C76 C75 117.8(3) . .
C71 C76 C75 116.2(3) . .
C78 C77 H77A 109.5 . .
C78 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C78 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
N17 C78 C77 179.1(4) . .
C80 C79 H79B 109.5 . .
C80 C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C80 C79 H79A 109.5 . .
H79B C79 H79A 109.5 . .
H79C C79 H79A 109.5 . .
N18 C80 C79 176.9(4) . .
C82 C81 H81B 109.5 . .
C82 C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C82 C81 H81A 109.5 . .
H81B C81 H81A 109.5 . .
H81C C81 H81A 109.5 . .
N19 C82 C81 179.5(4) . .
N8 Fe1 C3 172.16(11) . .
N8 Fe1 C1 92.15(13) . .
C3 Fe1 C1 88.14(13) . .
N8 Fe1 C2 95.16(12) . .
C3 Fe1 C2 84.90(13) . .
C1 Fe1 C2 172.39(13) . .
N8 Fe1 N7 82.47(11) . .
C3 Fe1 N7 89.70(11) . .
C1 Fe1 N7 91.65(11) . .
C2 Fe1 N7 91.38(11) . .
N8 Fe1 N9 82.46(10) . .
C3 Fe1 N9 105.37(11) . .
C1 Fe1 N9 87.60(11) . .
C2 Fe1 N9 91.28(10) . .
N7 Fe1 N9 164.87(10) . .
N13 Fe2 C4 163.58(13) . .
N13 Fe2 C6 95.85(12) . 4_565
C4 Fe2 C6 85.21(13) . 4_565
N13 Fe2 N14 84.76(11) . .
C4 Fe2 N14 111.66(12) . .
C6 Fe2 N14 88.99(12) 4_565 .
N13 Fe2 C5 96.65(12) . .
C4 Fe2 C5 82.16(13) . .
C6 Fe2 C5 167.29(12) 4_565 .
N14 Fe2 C5 94.40(12) . .
N13 Fe2 N12 76.98(10) . .
C4 Fe2 N12 86.60(12) . .
C6 Fe2 N12 93.46(11) 4_565 .
N14 Fe2 N12 161.73(11) . .
C5 Fe2 N12 87.15(11) . .
O3 Mn1 O2 95.89(9) . .
O3 Mn1 N10 171.88(10) . .
O2 Mn1 N10 92.21(9) . .
O3 Mn1 N11 89.63(9) . .
O2 Mn1 N11 174.45(9) . .
N10 Mn1 N11 82.26(10) . .
O3 Mn1 N3 90.77(9) . .
O2 Mn1 N3 89.74(9) . .
N10 Mn1 N3 88.85(10) . .
N11 Mn1 N3 89.63(10) . .
O3 Mn1 N4 89.54(9) . .
O2 Mn1 N4 93.29(9) . .
N10 Mn1 N4 90.41(10) . .
N11 Mn1 N4 87.30(10) . .
N3 Mn1 N4 176.91(10) . .
O5 Mn2 O6 94.41(9) . .
O5 Mn2 N15 90.89(10) . .
O6 Mn2 N15 174.44(10) . .
O5 Mn2 N16 172.07(10) . .
O6 Mn2 N16 92.76(9) . .
N15 Mn2 N16 82.06(10) . .
O5 Mn2 N6 92.15(9) . .
O6 Mn2 N6 90.41(9) . .
N15 Mn2 N6 91.06(9) . .
N16 Mn2 N6 84.39(10) . .
O5 Mn2 N5 94.14(8) . .
O6 Mn2 N5 93.11(9) . .
N15 Mn2 N5 84.82(9) . .
N16 Mn2 N5 88.86(9) . .
N6 Mn2 N5 172.53(9) . .
C3 N3 Mn1 162.9(2) . .
C4 N4 Mn1 162.4(3) . .
C5 N5 Mn2 157.8(2) . .
C6 N6 Mn2 155.9(2) . .
C7 N7 C11 119.7(2) . .
C7 N7 Fe1 128.6(2) . .
C11 N7 Fe1 111.59(19) . .
C16 N8 C12 126.4(3) . .
C16 N8 Fe1 117.1(2) . .
C12 N8 Fe1 115.9(2) . .
C17 N9 C21 116.8(2) . .
C17 N9 Fe1 111.99(18) . .
C21 N9 Fe1 131.2(2) . .
C32 N10 C33 120.6(3) . .
C32 N10 Mn1 125.9(2) . .
C33 N10 Mn1 113.58(17) . .
C35 N11 C34 121.4(3) . .
C35 N11 Mn1 127.6(2) . .
C34 N11 Mn1 110.98(18) . .
C42 N12 C46 120.1(3) . .
C42 N12 Fe2 128.7(2) . .
C46 N12 Fe2 111.2(2) . .
C47 N13 C51 119.2(3) . .
C47 N13 Fe2 123.3(2) . .
C51 N13 Fe2 117.3(2) . .
C52 N14 C56 119.5(3) . .
C52 N14 Fe2 111.6(2) . .
C56 N14 Fe2 128.8(2) . .
C67 N15 C68 119.3(2) . .
C67 N15 Mn2 127.8(2) . .
C68 N15 Mn2 112.95(17) . .
C70 N16 C69 119.7(3) . .
C70 N16 Mn2 125.3(2) . .
C69 N16 Mn2 114.92(19) . .
C26 O2 Mn1 123.25(18) . .
C41 O3 Mn1 128.0(2) . .
C61 O5 Mn2 128.22(19) . .
C76 O6 Mn2 126.97(19) . .
H1WD O1W H1WA 109.5 . .
H1WD O1W H1WB 109.5 . .
H1WA O1W H1WB 109.5 . .
H1WD O1W H1WC 109.5 . .
H1WA O1W H1WC 109.5 . .
H1WB O1W H1WC 109.5 . .
H2WD O2W H2WA 109.5 . .
H2WD O2W H2WB 109.5 . .
H2WA O2W H2WB 109.5 . .
H2WD O2W H2WC 109.5 . .
H2WA O2W H2WC 109.5 . .
H2WB O2W H2WC 109.5 . .
H3WD O3W H3WA 109.5 . .
H3WD O3W H3WB 109.5 . .
H3WA O3W H3WB 109.5 . .
H3WD O3W H3WC 109.5 . .
H3WA O3W H3WC 109.5 . .
H3WB O3W H3WC 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 1.166(4) .
C1 Fe1 1.931(3) .
C2 N2 1.146(4) .
C2 Fe1 1.963(3) .
C3 N3 1.172(4) .
C3 Fe1 1.906(3) .
C4 N4 1.128(4) .
C4 Fe2 1.918(3) .
C5 N5 1.115(4) .
C5 Fe2 1.965(3) .
C6 N6 1.143(4) .
C6 Fe2 1.921(3) 4_566
C7 N7 1.374(4) .
C7 C8 1.379(4) .
C7 H7 0.9300 .
C8 C9 1.391(4) .
C8 H8 0.9300 .
C9 C10 1.395(4) .
C9 H9 0.9300 .
C10 C11 1.400(4) .
C10 C15 1.406(4) .
C11 N7 1.377(4) .
C11 C12 1.392(5) .
C12 N8 1.398(4) .
C12 C13 1.403(4) .
C13 C14 1.445(4) .
C13 H13 0.9300 .
C14 C15 1.341(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O1 1.313(4) .
C16 N8 1.344(4) .
C16 C17 1.481(4) .
C17 N9 1.347(4) .
C17 C18 1.390(4) .
C18 C19 1.411(4) .
C18 H18 0.9300 .
C19 C20 1.386(4) .
C19 H19 0.9300 .
C20 C21 1.437(4) .
C20 C25 1.442(4) .
C21 N9 1.357(4) .
C21 C22 1.406(4) .
C22 C23 1.442(4) .
C22 H22 0.9300 .
C23 C24 1.380(4) .
C23 H23 0.9300 .
C24 C25 1.367(4) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 O2 1.355(3) .
C26 C31 1.399(4) .
C26 C27 1.402(4) .
C27 C28 1.386(4) .
C27 H27 0.9300 .
C28 C29 1.373(4) .
C28 H28 0.9300 .
C29 C30 1.401(4) .
C29 H29 0.9300 .
C30 C31 1.382(4) .
C30 H30 0.9300 .
C31 C32 1.440(4) .
C32 N10 1.256(4) .
C32 H32 0.9300 .
C33 C34 1.499(4) .
C33 N10 1.588(4) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 N11 1.534(4) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 N11 1.280(4) .
C35 C36 1.456(4) .
C35 H35 0.9300 .
C36 C41 1.392(4) .
C36 C37 1.395(4) .
C37 C38 1.383(4) .
C37 H37 0.9300 .
C38 C39 1.385(5) .
C38 H38 0.9300 .
C39 C40 1.381(4) .
C39 H39 0.9300 .
C40 C41 1.411(4) .
C40 H40 0.9300 .
C41 O3 1.350(3) .
C42 N12 1.376(4) .
C42 C43 1.393(4) .
C42 H42 0.9300 .
C43 C44 1.392(4) .
C43 H43 0.9300 .
C44 C45 1.413(4) .
C44 H44 0.9300 .
C45 C50 1.389(4) .
C45 C46 1.394(4) .
C46 C47 1.386(5) .
C46 N12 1.390(4) .
C47 N13 1.324(4) .
C47 C48 1.401(4) .
C48 C49 1.394(4) .
C48 H48 0.9300 .
C49 C50 1.376(4) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 O4 1.317(4) .
C51 N13 1.359(4) .
C51 C52 1.510(5) .
C52 N14 1.381(4) .
C52 C53 1.384(4) .
C53 C54 1.378(5) .
C53 H53 0.9300 .
C54 C55 1.397(5) .
C54 H54 0.9300 .
C55 C56 1.389(4) .
C55 C60 1.402(4) .
C56 N14 1.386(4) .
C56 C57 1.397(5) .
C57 C58 1.391(4) .
C57 H57 0.9300 .
C58 C59 1.401(4) .
C58 H58 0.9300 .
C59 C60 1.365(4) .
C59 H59 0.9300 .
C60 H60 0.9300 .
C61 O5 1.334(3) .
C61 C62 1.387(4) .
C61 C66 1.410(4) .
C62 C63 1.388(4) .
C62 H62 0.9300 .
C63 C64 1.403(4) .
C63 H63 0.9300 .
C64 C65 1.387(5) .
C64 H64 0.9300 .
C65 C66 1.383(4) .
C65 H65 0.9300 .
C66 C67 1.475(4) .
C67 N15 1.262(4) .
C67 H67 0.9300 .
C68 N15 1.482(4) .
C68 C69 1.543(4) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 N16 1.428(4) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 N16 1.303(4) .
C70 C71 1.463(4) .
C70 H70 0.9300 .
C71 C76 1.407(4) .
C71 C72 1.458(4) .
C72 C73 1.387(4) .
C72 H72 0.9300 .
C73 C74 1.367(5) .
C73 H73 0.9300 .
C74 C75 1.403(4) .
C74 H74 0.9300 .
C75 C76 1.430(4) .
C75 H75 0.9300 .
C76 O6 1.310(3) .
C77 C78 1.417(5) .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 N17 1.197(4) .
C79 C80 1.481(5) .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C79 H79A 0.9600 .
C80 N18 1.153(4) .
C81 C82 1.444(5) .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C81 H81A 0.9600 .
C82 N19 1.166(4) .
Fe1 N8 1.893(3) .
Fe1 N7 1.995(2) .
Fe1 N9 2.017(2) .
Fe2 N13 1.867(3) .
Fe2 C6 1.921(3) 4_565
Fe2 N14 1.957(3) .
Fe2 N12 2.131(2) .
Mn1 O3 1.893(2) .
Mn1 O2 1.9053(19) .
Mn1 N10 1.971(3) .
Mn1 N11 2.006(3) .
Mn1 N3 2.250(3) .
Mn1 N4 2.281(3) .
Mn2 O5 1.878(2) .
Mn2 O6 1.891(2) .
Mn2 N15 1.976(2) .
Mn2 N16 1.984(2) .
Mn2 N6 2.298(2) .
Mn2 N5 2.320(3) .
O1W H1WD 0.8500 .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O1W H1WC 0.8500 .
O2W H2WD 0.8500 .
O2W H2WA 0.8499 .
O2W H2WB 0.8500 .
O2W H2WC 0.8501 .
O3W H3WD 0.8501 .
O3W H3WA 0.8500 .
O3W H3WB 0.8500 .
O3W H3WC 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 0.1(5) .
C7 C8 C9 C10 -0.6(4) .
C8 C9 C10 C11 0.6(4) .
C8 C9 C10 C15 -179.1(3) .
C9 C10 C11 N7 0.1(5) .
C15 C10 C11 N7 179.8(3) .
C9 C10 C11 C12 175.6(3) .
C15 C10 C11 C12 -4.8(5) .
N7 C11 C12 N8 -0.4(4) .
C10 C11 C12 N8 -176.1(3) .
N7 C11 C12 C13 -177.7(3) .
C10 C11 C12 C13 6.6(5) .
C11 C12 C13 C14 -5.2(5) .
N8 C12 C13 C14 177.9(3) .
C12 C13 C14 C15 2.4(5) .
C13 C14 C15 C10 -0.6(5) .
C9 C10 C15 C14 -178.6(3) .
C11 C10 C15 C14 1.7(5) .
O1 C16 C17 N9 180.0(2) .
N8 C16 C17 N9 -0.7(4) .
O1 C16 C17 C18 -2.1(4) .
N8 C16 C17 C18 177.3(3) .
N9 C17 C18 C19 -5.3(5) .
C16 C17 C18 C19 177.0(3) .
C17 C18 C19 C20 5.6(4) .
C18 C19 C20 C21 -1.4(4) .
C18 C19 C20 C25 179.6(3) .
C19 C20 C21 N9 -3.9(4) .
C25 C20 C21 N9 175.1(3) .
C19 C20 C21 C22 178.3(3) .
C25 C20 C21 C22 -2.6(4) .
N9 C21 C22 C23 -176.7(3) .
C20 C21 C22 C23 1.1(4) .
C21 C22 C23 C24 7.0(5) .
C22 C23 C24 C25 -12.5(5) .
C23 C24 C25 C20 10.6(4) .
C19 C20 C25 C24 175.5(3) .
C21 C20 C25 C24 -3.5(4) .
O2 C26 C27 C28 172.4(3) .
C31 C26 C27 C28 -1.0(5) .
C26 C27 C28 C29 0.9(5) .
C27 C28 C29 C30 -0.7(5) .
C28 C29 C30 C31 0.6(5) .
C29 C30 C31 C26 -0.7(5) .
C29 C30 C31 C32 -179.0(3) .
O2 C26 C31 C30 -171.7(3) .
C27 C26 C31 C30 0.9(5) .
O2 C26 C31 C32 6.5(5) .
C27 C26 C31 C32 179.1(3) .
C30 C31 C32 N10 -176.4(3) .
C26 C31 C32 N10 5.3(5) .
N10 C33 C34 N11 -51.7(3) .
N11 C35 C36 C41 5.8(5) .
N11 C35 C36 C37 -175.1(3) .
C41 C36 C37 C38 0.1(4) .
C35 C36 C37 C38 -179.1(3) .
C36 C37 C38 C39 0.8(5) .
C37 C38 C39 C40 -1.6(5) .
C38 C39 C40 C41 1.4(5) .
C37 C36 C41 O3 -175.8(3) .
C35 C36 C41 O3 3.3(5) .
C37 C36 C41 C40 -0.3(4) .
C35 C36 C41 C40 178.8(3) .
C39 C40 C41 O3 175.1(3) .
C39 C40 C41 C36 -0.4(4) .
N12 C42 C43 C44 2.2(5) .
C42 C43 C44 C45 -2.5(5) .
C43 C44 C45 C50 -177.9(3) .
C43 C44 C45 C46 1.9(5) .
C50 C45 C46 C47 3.7(5) .
C44 C45 C46 C47 -176.2(3) .
C50 C45 C46 N12 178.9(3) .
C44 C45 C46 N12 -1.0(4) .
N12 C46 C47 N13 6.2(4) .
C45 C46 C47 N13 -178.5(3) .
N12 C46 C47 C48 -178.5(3) .
C45 C46 C47 C48 -3.1(5) .
N13 C47 C48 C49 174.5(3) .
C46 C47 C48 C49 0.0(5) .
C47 C48 C49 C50 2.2(5) .
C48 C49 C50 C45 -1.4(5) .
C46 C45 C50 C49 -1.4(5) .
C44 C45 C50 C49 178.5(3) .
O4 C51 C52 N14 170.5(3) .
N13 C51 C52 N14 -9.1(4) .
O4 C51 C52 C53 -5.1(5) .
N13 C51 C52 C53 175.3(3) .
N14 C52 C53 C54 -1.5(5) .
C51 C52 C53 C54 173.9(3) .
C52 C53 C54 C55 1.8(5) .
C53 C54 C55 C56 -2.0(5) .
C53 C54 C55 C60 -178.1(3) .
C54 C55 C56 N14 2.0(5) .
C60 C55 C56 N14 178.1(3) .
C54 C55 C56 C57 178.6(3) .
C60 C55 C56 C57 -5.2(5) .
N14 C56 C57 C58 -178.4(3) .
C55 C56 C57 C58 4.8(5) .
C56 C57 C58 C59 -2.3(5) .
C57 C58 C59 C60 0.1(5) .
C58 C59 C60 C55 -0.5(5) .
C56 C55 C60 C59 3.1(5) .
C54 C55 C60 C59 179.1(3) .
O5 C61 C62 C63 -176.3(3) .
C66 C61 C62 C63 -0.3(5) .
C61 C62 C63 C64 0.4(5) .
C62 C63 C64 C65 -0.2(5) .
C63 C64 C65 C66 0.0(5) .
C64 C65 C66 C61 0.0(5) .
C64 C65 C66 C67 -172.9(3) .
O5 C61 C66 C65 176.0(3) .
C62 C61 C66 C65 0.1(5) .
O5 C61 C66 C67 -11.5(5) .
C62 C61 C66 C67 172.6(3) .
C65 C66 C67 N15 172.3(3) .
C61 C66 C67 N15 -0.4(5) .
N15 C68 C69 N16 42.7(3) .
N16 C70 C71 C76 -3.6(5) .
N16 C70 C71 C72 173.1(3) .
C76 C71 C72 C73 -6.9(5) .
C70 C71 C72 C73 176.3(3) .
C71 C72 C73 C74 6.4(5) .
C72 C73 C74 C75 -4.7(5) .
C73 C74 C75 C76 3.0(5) .
C72 C71 C76 O6 -176.7(3) .
C70 C71 C76 O6 -0.1(5) .
C72 C71 C76 C75 4.9(4) .
C70 C71 C76 C75 -178.5(3) .
C74 C75 C76 O6 178.6(3) .
C74 C75 C76 C71 -2.9(4) .
O3 Mn1 N3 C3 -72.3(8) .
O2 Mn1 N3 C3 -168.2(8) .
N10 Mn1 N3 C3 99.6(8) .
N11 Mn1 N3 C3 17.4(8) .
O5 Mn2 N5 C5 73.9(6) .
O6 Mn2 N5 C5 168.5(6) .
N15 Mn2 N5 C5 -16.7(6) .
N16 Mn2 N5 C5 -98.8(6) .
O5 Mn2 N6 C6 152.5(6) .
O6 Mn2 N6 C6 58.1(6) .
N15 Mn2 N6 C6 -116.5(6) .
N16 Mn2 N6 C6 -34.6(6) .
C8 C7 N7 Fe1 -177.1(2) .
C12 C11 N7 C7 -176.4(3) .
C10 C11 N7 C7 -0.7(4) .
C12 C11 N7 Fe1 1.7(3) .
C10 C11 N7 Fe1 177.4(2) .
N8 Fe1 N7 C7 176.1(3) .
C3 Fe1 N7 C7 -3.8(3) .
C1 Fe1 N7 C7 -92.0(3) .
C2 Fe1 N7 C7 81.1(3) .
N9 Fe1 N7 C7 -178.9(3) .
N8 Fe1 N7 C11 -1.7(2) .
C3 Fe1 N7 C11 178.3(2) .
C1 Fe1 N7 C11 90.2(2) .
C2 Fe1 N7 C11 -96.8(2) .
N9 Fe1 N7 C11 3.3(5) .
O1 C16 N8 C12 -5.0(5) .
C17 C16 N8 C12 175.7(3) .
O1 C16 N8 Fe1 -176.1(2) .
C17 C16 N8 Fe1 4.6(3) .
C11 C12 N8 C16 -172.3(3) .
C13 C12 N8 C16 4.7(5) .
C11 C12 N8 Fe1 -1.1(4) .
C13 C12 N8 Fe1 175.9(3) .
C1 Fe1 N8 C16 82.2(2) .
C2 Fe1 N8 C16 -95.7(2) .
N7 Fe1 N8 C16 173.6(2) .
N9 Fe1 N8 C16 -5.1(2) .
C1 Fe1 N8 C12 -89.8(2) .
C2 Fe1 N8 C12 92.3(2) .
N7 Fe1 N8 C12 1.6(2) .
N9 Fe1 N8 C12 -177.1(2) .
C18 C17 N9 C21 0.1(4) .
C16 C17 N9 C21 178.0(2) .
C18 C17 N9 Fe1 179.0(2) .
C16 C17 N9 Fe1 -3.2(3) .
C22 C21 N9 C17 -177.8(3) .
C20 C21 N9 C17 4.5(4) .
C22 C21 N9 Fe1 3.6(4) .
C20 C21 N9 Fe1 -174.1(2) .
N8 Fe1 N9 C17 4.4(2) .
C3 Fe1 N9 C17 -175.5(2) .
C1 Fe1 N9 C17 -88.1(2) .
C2 Fe1 N9 C17 99.4(2) .
N7 Fe1 N9 C17 -0.6(5) .
N8 Fe1 N9 C21 -176.9(3) .
C3 Fe1 N9 C21 3.2(3) .
C1 Fe1 N9 C21 90.6(3) .
C2 Fe1 N9 C21 -81.9(3) .
N7 Fe1 N9 C21 178.0(3) .
C31 C32 N10 C33 -178.5(3) .
C31 C32 N10 Mn1 2.8(5) .
C34 C33 N10 C32 -138.1(3) .
C34 C33 N10 Mn1 40.7(3) .
O2 Mn1 N10 C32 -14.8(3) .
N11 Mn1 N10 C32 164.7(3) .
N3 Mn1 N10 C32 74.9(3) .
N4 Mn1 N10 C32 -108.1(3) .
O2 Mn1 N10 C33 166.4(2) .
N11 Mn1 N10 C33 -14.1(2) .
N3 Mn1 N10 C33 -103.9(2) .
N4 Mn1 N10 C33 73.1(2) .
C36 C35 N11 C34 -175.4(3) .
C36 C35 N11 Mn1 5.5(5) .
C33 C34 N11 C35 -134.8(3) .
C33 C34 N11 Mn1 44.4(3) .
O3 Mn1 N11 C35 -17.3(3) .
N10 Mn1 N11 C35 163.1(3) .
N3 Mn1 N11 C35 -108.0(3) .
N4 Mn1 N11 C35 72.3(3) .
O3 Mn1 N11 C34 163.5(2) .
N10 Mn1 N11 C34 -16.1(2) .
N3 Mn1 N11 C34 72.8(2) .
N4 Mn1 N11 C34 -106.9(2) .
C43 C42 N12 C46 -1.3(4) .
C43 C42 N12 Fe2 178.2(2) .
C47 C46 N12 C42 176.4(3) .
C45 C46 N12 C42 0.7(4) .
C47 C46 N12 Fe2 -3.2(3) .
C45 C46 N12 Fe2 -178.9(2) .
N13 Fe2 N12 C42 -179.7(3) .
C4 Fe2 N12 C42 0.2(3) .
C6 Fe2 N12 C42 85.1(3) 4_565
N14 Fe2 N12 C42 -177.6(3) .
C5 Fe2 N12 C42 -82.2(3) .
N13 Fe2 N12 C46 -0.2(2) .
C4 Fe2 N12 C46 179.6(2) .
C6 Fe2 N12 C46 -95.4(2) 4_565
N14 Fe2 N12 C46 1.9(5) .
C5 Fe2 N12 C46 97.3(2) .
C46 C47 N13 C51 178.0(3) .
C48 C47 N13 C51 3.3(5) .
C46 C47 N13 Fe2 -7.0(4) .
C48 C47 N13 Fe2 178.3(3) .
O4 C51 N13 C47 0.7(6) .
C52 C51 N13 C47 -179.7(3) .
O4 C51 N13 Fe2 -174.6(3) .
C52 C51 N13 Fe2 5.0(4) .
C4 Fe2 N13 C47 3.3(6) .
C6 Fe2 N13 C47 96.2(3) 4_565
N14 Fe2 N13 C47 -175.4(3) .
C5 Fe2 N13 C47 -81.5(3) .
N12 Fe2 N13 C47 4.0(3) .
C4 Fe2 N13 C51 178.4(4) .
C6 Fe2 N13 C51 -88.7(3) 4_565
N14 Fe2 N13 C51 -0.2(2) .
C5 Fe2 N13 C51 93.6(3) .
N12 Fe2 N13 C51 179.1(3) .
C53 C52 N14 C56 1.4(5) .
C51 C52 N14 C56 -174.5(3) .
C53 C52 N14 Fe2 -175.2(3) .
C51 C52 N14 Fe2 8.9(4) .
C55 C56 N14 C52 -1.7(5) .
C57 C56 N14 C52 -178.4(3) .
C55 C56 N14 Fe2 174.3(2) .
C57 C56 N14 Fe2 -2.4(4) .
N13 Fe2 N14 C52 -5.0(2) .
C4 Fe2 N14 C52 175.4(2) .
C6 Fe2 N14 C52 90.9(2) 4_565
C5 Fe2 N14 C52 -101.3(2) .
N12 Fe2 N14 C52 -7.1(5) .
N13 Fe2 N14 C56 178.7(3) .
C4 Fe2 N14 C56 -0.9(3) .
C6 Fe2 N14 C56 -85.3(3) 4_565
C5 Fe2 N14 C56 82.4(3) .
N12 Fe2 N14 C56 176.7(3) .
C66 C67 N15 C68 177.1(3) .
C66 C67 N15 Mn2 -2.2(4) .
C69 C68 N15 C67 145.1(3) .
C69 C68 N15 Mn2 -35.5(3) .
O5 Mn2 N15 C67 10.7(3) .
N16 Mn2 N15 C67 -165.6(3) .
N6 Mn2 N15 C67 -81.4(3) .
N5 Mn2 N15 C67 104.8(3) .
O5 Mn2 N15 C68 -168.63(19) .
N16 Mn2 N15 C68 15.02(19) .
N6 Mn2 N15 C68 99.21(19) .
N5 Mn2 N15 C68 -74.55(19) .
C71 C70 N16 C69 178.4(3) .
C71 C70 N16 Mn2 -5.4(5) .
C68 C69 N16 C70 143.8(3) .
C68 C69 N16 Mn2 -32.8(3) .
O6 Mn2 N16 C70 12.7(3) .
N15 Mn2 N16 C70 -165.3(3) .
N6 Mn2 N16 C70 102.8(3) .
N5 Mn2 N16 C70 -80.4(3) .
O6 Mn2 N16 C69 -170.9(2) .
N15 Mn2 N16 C69 11.1(2) .
N6 Mn2 N16 C69 -80.8(2) .
N5 Mn2 N16 C69 96.0(2) .
C31 C26 O2 Mn1 -24.8(4) .
C27 C26 O2 Mn1 162.3(2) .
O3 Mn1 O2 C26 -155.1(2) .
N10 Mn1 O2 C26 24.5(2) .
N3 Mn1 O2 C26 -64.3(2) .
N4 Mn1 O2 C26 115.0(2) .
C36 C41 O3 Mn1 -24.3(4) .
C40 C41 O3 Mn1 160.3(2) .
O2 Mn1 O3 C41 -154.0(2) .
N3 Mn1 O3 C41 116.2(2) .
N4 Mn1 O3 C41 -60.7(2) .
C62 C61 O5 Mn2 -157.6(2) .
C66 C61 O5 Mn2 26.5(4) .
O6 Mn2 O5 C61 158.9(2) .
N15 Mn2 O5 C61 -22.8(2) .
N6 Mn2 O5 C61 68.3(2) .
N5 Mn2 O5 C61 -107.6(2) .
C71 C76 O6 Mn2 13.1(4) .
C75 C76 O6 Mn2 -168.54(19) .
O5 Mn2 O6 C76 167.0(2) .
N16 Mn2 O6 C76 -16.4(2) .
N6 Mn2 O6 C76 -100.8(2) .
N5 Mn2 O6 C76 72.6(2) .
