#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:13:10 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265970 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242432.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_7242432
loop_
_publ_author_name
'Sasnovskaya, Valentina D.'
'Zorina, Leokadiya V.'
'Simonov, Sergey V.'
'Talantsev, Artem D.'
'Mikhailov, Artem A.'
'Kostin, Gennadiy A.'
'Yagubskii, Eduard B.'
_publ_section_title
;
 Cyano-bridged polynuclear coordination compounds derived from
 paramagnetic [Mn(H2daptsc)]2+ and photochromic [Fe(CN)5NO]2−
 building blocks
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2733
_journal_page_last               2745
_journal_paper_doi               10.1039/D0CE01863E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         '2(C16 H15 Fe Mn N13 O S2), C H4 O, H2 O'
_chemical_formula_sum            'C33 H36 Fe2 Mn2 N26 O4 S4'
_chemical_formula_weight         1210.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-11-16 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.4747(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.20025(11)
_cell_length_b                   29.0606(3)
_cell_length_c                   17.5583(2)
_cell_measurement_reflns_used    16176
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      30.3890
_cell_measurement_theta_min      1.8540
_cell_volume                     4991.05(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4566
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30654
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         30.557
_diffrn_reflns_theta_min         1.851
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       prism
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         13659
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0317P)²+3.3851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12005
_reflns_number_total             13659
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01863e2.cif
_cod_data_source_block           3_150K
_cod_depositor_comments
'Adding full bibliography for 7242428--7242433.cif.'
_cod_original_cell_volume        4991.04(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242432
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.705
_shelx_estimated_absorpt_t_max   0.849
_oxdiff_exptl_absorpt_empirical_full_min 0.873
_oxdiff_exptl_absorpt_empirical_full_max 1.096
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.14785(2) 0.25958(2) 0.44965(2) 0.01435(5) Uani 1 1 d . . . . .
S1 S 0.26612(4) 0.33660(2) 0.51242(2) 0.01920(7) Uani 1 1 d . . . . .
S2 S 0.12227(5) 0.31012(2) 0.32144(3) 0.02990(10) Uani 1 1 d . . . . .
C1 C 0.36864(14) 0.31779(5) 0.60049(9) 0.0175(3) Uani 1 1 d . . . . .
C2 C -0.01184(16) 0.28365(5) 0.25814(9) 0.0222(3) Uani 1 1 d . . . . .
C3 C 0.3713(2) 0.18391(7) 0.68497(12) 0.0439(5) Uani 1 1 d . . . . .
H3A H 0.459718 0.199268 0.693124 0.066 Uiso 1 1 calc R U . . .
H3B H 0.382659 0.150692 0.679656 0.066 Uiso 1 1 calc R U . . .
H3C H 0.336269 0.189904 0.730557 0.066 Uiso 1 1 calc R U . . .
C4 C 0.27207(16) 0.20207(5) 0.61091(9) 0.0219(3) Uani 1 1 d . . . . .
C5 C 0.17226(15) 0.17038(5) 0.55790(9) 0.0192(3) Uani 1 1 d . . . . .
C6 C 0.14838(17) 0.12599(6) 0.58133(10) 0.0264(3) Uani 1 1 d . . . . .
H6 H 0.191604 0.115496 0.633680 0.032 Uiso 1 1 calc R U . . .
C7 C 0.06043(18) 0.09757(6) 0.52673(11) 0.0288(4) Uani 1 1 d . . . . .
H7 H 0.043167 0.067151 0.541220 0.035 Uiso 1 1 calc R U . . .
C8 C -0.00214(17) 0.11368(5) 0.45103(10) 0.0252(3) Uani 1 1 d . . . . .
H8 H -0.061604 0.094431 0.412682 0.030 Uiso 1 1 calc R U . . .
C9 C 0.02375(14) 0.15876(5) 0.43205(9) 0.0182(3) Uani 1 1 d . . . . .
C10 C -0.04232(14) 0.17918(5) 0.35272(9) 0.0185(3) Uani 1 1 d . . . . .
C11 C -0.14640(16) 0.15157(6) 0.29328(10) 0.0264(3) Uani 1 1 d . . . . .
H11A H -0.109189 0.120993 0.288260 0.040 Uiso 1 1 calc R U . . .
H11B H -0.169351 0.167169 0.241700 0.040 Uiso 1 1 calc R U . . .
H11C H -0.228926 0.148432 0.310904 0.040 Uiso 1 1 calc R U . . .
N1 N 0.36336(13) 0.27431(4) 0.62781(8) 0.0187(2) Uani 1 1 d D . . . .
H1 H 0.4225(16) 0.2666(6) 0.6684(9) 0.022 Uiso 1 1 d D U . . .
N2 N 0.26988(12) 0.24362(4) 0.58498(7) 0.0170(2) Uani 1 1 d . . . . .
N3 N 0.10949(12) 0.18628(4) 0.48481(7) 0.0166(2) Uani 1 1 d . . . . .
N4 N -0.00172(12) 0.22020(4) 0.34296(7) 0.0175(2) Uani 1 1 d . . . . .
N5 N -0.06109(13) 0.24241(5) 0.27295(8) 0.0206(3) Uani 1 1 d D . . . .
H5 H -0.1278(16) 0.2320(6) 0.2397(10) 0.025 Uiso 1 1 d D U . . .
N6 N 0.45953(14) 0.34488(5) 0.64870(9) 0.0242(3) Uani 1 1 d . . . . .
H6A H 0.509(2) 0.3339(7) 0.6929(13) 0.029 Uiso 1 1 d . U . . .
H6B H 0.471(2) 0.3703(8) 0.6336(12) 0.029 Uiso 1 1 d . U . . .
N7 N -0.07569(17) 0.30231(6) 0.18787(9) 0.0310(3) Uani 1 1 d . . . . .
H7A H -0.143(2) 0.2880(8) 0.1576(13) 0.037 Uiso 1 1 d . U . . .
H7B H -0.053(2) 0.3290(8) 0.1798(13) 0.037 Uiso 1 1 d . U . . .
Fe1 Fe 0.64230(2) 0.26161(2) 0.45387(2) 0.01238(4) Uani 1 1 d . . . . .
C12 C 0.46094(14) 0.24109(5) 0.44871(8) 0.0165(3) Uani 1 1 d . . . . .
N12 N 0.34824(13) 0.23264(5) 0.44104(8) 0.0214(3) Uani 1 1 d . . . . .
C13 C 0.83333(14) 0.27177(5) 0.46222(9) 0.0166(3) Uani 1 1 d . . . . .
N13 N 0.94839(13) 0.27610(4) 0.46960(8) 0.0217(3) Uani 1 1 d . . . . .
C14 C 0.60712(14) 0.24026(5) 0.34538(9) 0.0183(3) Uani 1 1 d . . . . .
N14 N 0.57661(15) 0.22828(5) 0.28054(8) 0.0295(3) Uani 1 1 d . . . . .
C15 C 0.68617(15) 0.27207(6) 0.56652(9) 0.0211(3) Uani 1 1 d . . . . .
N15 N 0.71904(16) 0.27799(6) 0.63396(9) 0.0354(4) Uani 1 1 d . . . . .
C16 C 0.70031(15) 0.19903(5) 0.48563(9) 0.0189(3) Uani 1 1 d . . . . .
N16 N 0.73706(16) 0.16288(5) 0.50735(10) 0.0320(3) Uani 1 1 d . . . . .
N17 N 0.58339(12) 0.31468(4) 0.43173(8) 0.0194(2) Uani 1 1 d . . . . .
O1 O 0.53397(15) 0.35005(4) 0.41941(10) 0.0414(3) Uani 1 1 d . . . . .
Mn2 Mn 0.09237(2) 0.01097(2) 0.23728(2) 0.01391(5) Uani 1 1 d . . . . .
S3 S -0.03330(4) -0.05585(2) 0.13987(2) 0.02391(8) Uani 1 1 d . . . . .
S4 S 0.14891(4) -0.06164(2) 0.33166(2) 0.02384(8) Uani 1 1 d . . . . .
C21 C -0.13039(15) -0.02458(5) 0.06399(9) 0.0210(3) Uani 1 1 d . . . . .
C22 C 0.23658(15) -0.03735(5) 0.41886(9) 0.0199(3) Uani 1 1 d . . . . .
C23 C -0.08189(19) 0.11423(6) 0.02920(10) 0.0309(4) Uani 1 1 d . . . . .
H23A H -0.093448 0.093574 -0.016345 0.046 Uiso 1 1 calc R U . . .
H23B H -0.025708 0.140632 0.023400 0.046 Uiso 1 1 calc R U . . .
H23C H -0.171655 0.125080 0.031514 0.046 Uiso 1 1 calc R U . . .
C24 C -0.01299(15) 0.08892(5) 0.10405(9) 0.0187(3) Uani 1 1 d . . . . .
C25 C 0.07902(14) 0.11376(5) 0.17199(9) 0.0164(3) Uani 1 1 d . . . . .
C26 C 0.10170(16) 0.16110(5) 0.17040(9) 0.0205(3) Uani 1 1 d . . . . .
H26 H 0.057403 0.178873 0.124982 0.025 Uiso 1 1 calc R U . . .
C27 C 0.18979(17) 0.18155(5) 0.23618(10) 0.0225(3) Uani 1 1 d . . . . .
H27 H 0.206580 0.213711 0.236524 0.027 Uiso 1 1 calc R U . . .
C28 C 0.25368(16) 0.15493(5) 0.30176(9) 0.0213(3) Uani 1 1 d . . . . .
H28 H 0.317304 0.168261 0.346657 0.026 Uiso 1 1 calc R U . . .
C29 C 0.22247(14) 0.10815(5) 0.30035(8) 0.0164(3) Uani 1 1 d . . . . .
C30 C 0.27812(14) 0.07834(5) 0.37075(9) 0.0171(3) Uani 1 1 d . . . . .
C31 C 0.37626(16) 0.09853(6) 0.44329(9) 0.0245(3) Uani 1 1 d . . . . .
H31A H 0.446337 0.116233 0.427774 0.037 Uiso 1 1 calc R U . . .
H31B H 0.419878 0.073711 0.479421 0.037 Uiso 1 1 calc R U . . .
H31C H 0.326750 0.118840 0.470123 0.037 Uiso 1 1 calc R U . . .
N21 N -0.11542(13) 0.02147(4) 0.05618(8) 0.0205(3) Uani 1 1 d D . . . .
H21 H -0.1740(17) 0.0351(6) 0.0219(10) 0.025 Uiso 1 1 d D U . . .
N22 N -0.02673(12) 0.04557(4) 0.11563(7) 0.0171(2) Uani 1 1 d . . . . .
N23 N 0.13675(12) 0.08825(4) 0.23667(7) 0.0153(2) Uani 1 1 d . . . . .
N24 N 0.23249(12) 0.03665(4) 0.36257(7) 0.0166(2) Uani 1 1 d . . . . .
N25 N 0.27272(13) 0.00762(4) 0.42655(8) 0.0197(2) Uani 1 1 d D . . . .
H25 H 0.3092(19) 0.0180(6) 0.4709(8) 0.024 Uiso 1 1 d D U . . .
N26 N -0.22812(17) -0.04331(5) 0.00541(10) 0.0339(4) Uani 1 1 d . . . . .
H26A H -0.276(2) -0.0255(8) -0.0271(14) 0.041 Uiso 1 1 d . U . . .
H26B H -0.242(2) -0.0711(9) 0.0070(14) 0.041 Uiso 1 1 d . U . . .
N27 N 0.27378(16) -0.06177(5) 0.48566(9) 0.0260(3) Uani 1 1 d . . . . .
H27A H 0.314(2) -0.0496(7) 0.5276(13) 0.031 Uiso 1 1 d . U . . .
H27B H 0.259(2) -0.0895(8) 0.4818(12) 0.031 Uiso 1 1 d . U . . .
Fe2 Fe 0.59954(2) 0.00872(2) 0.23616(2) 0.01459(5) Uani 1 1 d . . . . .
C32 C 0.40325(14) 0.00636(5) 0.21512(8) 0.0172(3) Uani 1 1 d . . . . .
N32 N 0.28700(13) 0.00500(5) 0.20552(8) 0.0207(3) Uani 1 1 d . . . . .
C33 C 0.79315(15) 0.02172(5) 0.26440(9) 0.0180(3) Uani 1 1 d . . . . .
N33 N 0.90842(13) 0.02753(5) 0.27694(8) 0.0219(3) Uani 1 1 d . . . . .
C34 C 0.61677(16) -0.01497(5) 0.34161(9) 0.0216(3) Uani 1 1 d . . . . .
N34 N 0.62629(18) -0.02696(6) 0.40527(9) 0.0347(3) Uani 1 1 d . . . . .
C35 C 0.57567(15) 0.04406(5) 0.13928(9) 0.0194(3) Uani 1 1 d . . . . .
N35 N 0.56000(16) 0.06519(5) 0.08217(9) 0.0287(3) Uani 1 1 d . . . . .
C36 C 0.58250(15) 0.06704(5) 0.28636(9) 0.0192(3) Uani 1 1 d . . . . .
N36 N 0.57094(15) 0.10106(5) 0.31758(9) 0.0297(3) Uani 1 1 d . . . . .
N37 N 0.62012(12) -0.04197(4) 0.19714(8) 0.0204(3) Uani 1 1 d . . . . .
O2 O 0.64050(13) -0.07661(4) 0.17282(9) 0.0372(3) Uani 1 1 d . . . . .
C1S C 0.7345(2) 0.35996(7) 0.29619(14) 0.0418(5) Uani 1 1 d . . . . .
H1SA H 0.729828 0.357444 0.239821 0.063 Uiso 1 1 calc R U . . .
H1SB H 0.695653 0.332196 0.312922 0.063 Uiso 1 1 calc R U . . .
H1SC H 0.830074 0.363273 0.327719 0.063 Uiso 1 1 calc R U . . .
O1S O 0.65898(16) 0.39905(5) 0.30791(9) 0.0413(3) Uani 1 1 d D . . . .
H1S H 0.683(3) 0.4195(8) 0.2802(15) 0.062 Uiso 1 1 d D U . . .
O1W O 0.64703(13) 0.45067(4) 0.44309(7) 0.0261(2) Uani 1 1 d D . . . .
H1W H 0.650(2) 0.4315(7) 0.4077(12) 0.043(7) Uiso 1 1 d D . . . .
H2W H 0.607(2) 0.4389(8) 0.4744(12) 0.043(7) Uiso 1 1 d 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'
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N13 Mn1 N12 170.69(5) 1_455 . ?
N13 Mn1 N3 85.63(5) 1_455 . ?
N12 Mn1 N3 85.49(5) . . ?
N13 Mn1 N4 79.26(5) 1_455 . ?
N12 Mn1 N4 100.08(4) . . ?
N3 Mn1 N4 68.83(4) . . ?
N13 Mn1 N2 97.32(5) 1_455 . ?
N12 Mn1 N2 76.77(5) . . ?
N3 Mn1 N2 68.38(4) . . ?
N4 Mn1 N2 137.20(4) . . ?
N13 Mn1 S1 94.71(3) 1_455 . ?
N12 Mn1 S1 90.40(3) . . ?
N3 Mn1 S1 140.70(3) . . ?
N4 Mn1 S1 149.85(3) . . ?
N2 Mn1 S1 72.64(3) . . ?
N13 Mn1 S2 98.14(4) 1_455 . ?
N12 Mn1 S2 90.48(4) . . ?
N3 Mn1 S2 140.12(3) . . ?
N4 Mn1 S2 72.92(3) . . ?
N2 Mn1 S2 148.48(3) . . ?
S1 Mn1 S2 78.848(14) . . ?
C1 S1 Mn1 101.48(5) . . ?
C2 S2 Mn1 100.03(6) . . ?
N6 C1 N1 114.73(13) . . ?
N6 C1 S1 122.10(12) . . ?
N1 C1 S1 123.16(11) . . ?
N7 C2 N5 115.25(14) . . ?
N7 C2 S2 121.08(13) . . ?
N5 C2 S2 123.65(12) . . ?
N2 C4 C5 114.76(13) . . ?
N2 C4 C3 125.20(15) . . ?
C5 C4 C3 119.90(14) . . ?
N3 C5 C6 121.58(14) . . ?
N3 C5 C4 116.16(13) . . ?
C6 C5 C4 122.22(14) . . ?
C7 C6 C5 118.68(15) . . ?
C8 C7 C6 119.68(15) . . ?
C7 C8 C9 118.71(15) . . ?
N3 C9 C8 121.66(14) . . ?
N3 C9 C10 116.21(13) . . ?
C8 C9 C10 122.13(14) . . ?
N4 C10 C9 114.57(13) . . ?
N4 C10 C11 126.53(14) . . ?
C9 C10 C11 118.89(13) . . ?
C1 N1 N2 120.32(12) . . ?
C4 N2 N1 118.56(13) . . ?
C4 N2 Mn1 118.97(10) . . ?
N1 N2 Mn1 120.36(9) . . ?
C9 N3 C5 119.66(13) . . ?
C9 N3 Mn1 119.83(10) . . ?
C5 N3 Mn1 120.51(10) . . ?
C10 N4 N5 118.59(12) . . ?
C10 N4 Mn1 120.31(10) . . ?
N5 N4 Mn1 120.54(9) . . ?
C2 N5 N4 119.78(12) . . ?
N17 Fe1 C12 89.86(6) . . ?
N17 Fe1 C15 93.27(7) . . ?
C12 Fe1 C15 92.16(6) . . ?
N17 Fe1 C13 99.54(6) . . ?
C12 Fe1 C13 170.59(6) . . ?
C15 Fe1 C13 87.84(6) . . ?
N17 Fe1 C14 96.51(6) . . ?
C12 Fe1 C14 86.95(6) . . ?
C15 Fe1 C14 170.18(7) . . ?
C13 Fe1 C14 91.44(6) . . ?
N17 Fe1 C16 174.92(6) . . ?
C12 Fe1 C16 86.20(6) . . ?
C15 Fe1 C16 83.68(6) . . ?
C13 Fe1 C16 84.44(6) . . ?
C14 Fe1 C16 86.51(6) . . ?
N12 C12 Fe1 173.17(14) . . ?
C12 N12 Mn1 145.49(12) . . ?
N13 C13 Fe1 176.79(14) . . ?
C13 N13 Mn1 155.88(12) . 1_655 ?
N14 C14 Fe1 175.10(14) . . ?
N15 C15 Fe1 176.61(14) . . ?
N16 C16 Fe1 177.20(15) . . ?
O1 N17 Fe1 173.93(13) . . ?
N32 Mn2 N33 171.17(5) . 1_455 ?
N32 Mn2 N23 83.29(5) . . ?
N33 Mn2 N23 88.55(5) 1_455 . ?
N32 Mn2 N22 94.22(5) . . ?
N33 Mn2 N22 85.87(5) 1_455 . ?
N23 Mn2 N22 68.30(4) . . ?
N32 Mn2 N24 84.90(4) . . ?
N33 Mn2 N24 88.94(5) 1_455 . ?
N23 Mn2 N24 68.22(4) . . ?
N22 Mn2 N24 136.31(4) . . ?
N32 Mn2 S4 92.50(4) . . ?
N33 Mn2 S4 91.71(4) 1_455 . ?
N23 Mn2 S4 140.97(3) . . ?
N22 Mn2 S4 150.64(3) . . ?
N24 Mn2 S4 72.76(3) . . ?
N32 Mn2 S3 94.80(4) . . ?
N33 Mn2 S3 93.64(4) 1_455 . ?
N23 Mn2 S3 140.46(3) . . ?
N22 Mn2 S3 72.49(3) . . ?
N24 Mn2 S3 151.19(3) . . ?
S4 Mn2 S3 78.484(13) . . ?
C21 S3 Mn2 100.52(5) . . ?
C22 S4 Mn2 101.51(5) . . ?
N26 C21 N21 113.99(14) . . ?
N26 C21 S3 122.35(13) . . ?
N21 C21 S3 123.65(11) . . ?
N27 C22 N25 115.17(14) . . ?
N27 C22 S4 121.35(12) . . ?
N25 C22 S4 123.48(11) . . ?
N22 C24 C25 114.95(13) . . ?
N22 C24 C23 125.01(14) . . ?
C25 C24 C23 120.04(13) . . ?
N23 C25 C26 121.65(13) . . ?
N23 C25 C24 115.96(12) . . ?
C26 C25 C24 122.36(13) . . ?
C27 C26 C25 118.65(14) . . ?
C26 C27 C28 119.72(14) . . ?
C27 C28 C29 118.54(14) . . ?
N23 C29 C28 121.82(14) . . ?
N23 C29 C30 116.62(12) . . ?
C28 C29 C30 121.51(13) . . ?
N24 C30 C29 114.49(13) . . ?
N24 C30 C31 126.49(14) . . ?
C29 C30 C31 119.01(13) . . ?
C21 N21 N22 119.83(12) . . ?
C24 N22 N21 117.30(12) . . ?
C24 N22 Mn2 120.48(10) . . ?
N21 N22 Mn2 122.18(9) . . ?
C29 N23 C25 119.53(12) . . ?
C29 N23 Mn2 120.15(9) . . ?
C25 N23 Mn2 120.31(9) . . ?
C30 N24 N25 118.14(12) . . ?
C30 N24 Mn2 120.03(10) . . ?
N25 N24 Mn2 121.75(9) . . ?
C22 N25 N24 120.16(12) . . ?
N37 Fe2 C32 97.75(6) . . ?
N37 Fe2 C33 92.28(6) . . ?
C32 Fe2 C33 169.96(6) . . ?
N37 Fe2 C34 95.24(7) . . ?
C32 Fe2 C34 88.75(6) . . ?
C33 Fe2 C34 90.87(6) . . ?
N37 Fe2 C36 177.19(6) . . ?
C32 Fe2 C36 84.05(6) . . ?
C33 Fe2 C36 85.95(6) . . ?
C34 Fe2 C36 82.63(7) . . ?
N37 Fe2 C35 96.13(6) . . ?
C32 Fe2 C35 89.18(6) . . ?
C33 Fe2 C35 89.22(6) . . ?
C34 Fe2 C35 168.62(7) . . ?
C36 Fe2 C35 86.03(6) . . ?
N32 C32 Fe2 177.51(13) . . ?
C32 N32 Mn2 157.00(12) . . ?
N33 C33 Fe2 175.33(14) . . ?
C33 N33 Mn2 144.71(12) . 1_655 ?
N34 C34 Fe2 176.82(15) . . ?
N35 C35 Fe2 179.09(15) . . ?
N36 C36 Fe2 178.17(14) . . ?
O2 N37 Fe2 176.68(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N13 2.2129(13) 1_455 ?
Mn1 N12 2.2337(13) . ?
Mn1 N3 2.2823(12) . ?
Mn1 N4 2.3505(12) . ?
Mn1 N2 2.3944(12) . ?
Mn1 S1 2.6315(4) . ?
Mn1 S2 2.6380(5) . ?
S1 C1 1.6931(15) . ?
S2 C2 1.6840(16) . ?
C1 N6 1.3231(19) . ?
C1 N1 1.3578(19) . ?
C2 N7 1.336(2) . ?
C2 N5 1.353(2) . ?
C3 C4 1.499(2) . ?
C4 N2 1.2883(19) . ?
C4 C5 1.488(2) . ?
C5 N3 1.3434(19) . ?
C5 C6 1.396(2) . ?
C6 C7 1.385(2) . ?
C7 C8 1.383(2) . ?
C8 C9 1.395(2) . ?
C9 N3 1.3428(19) . ?
C9 C10 1.488(2) . ?
C10 N4 1.2892(19) . ?
C10 C11 1.494(2) . ?
N1 N2 1.3652(17) . ?
N4 N5 1.3683(18) . ?
Fe1 N17 1.6609(13) . ?
Fe1 C12 1.9212(14) . ?
Fe1 C15 1.9244(15) . ?
Fe1 C13 1.9348(14) . ?
Fe1 C14 1.9375(15) . ?
Fe1 C16 1.9445(15) . ?
C12 N12 1.1456(19) . ?
C13 N13 1.1505(19) . ?
C14 N14 1.146(2) . ?
C15 N15 1.148(2) . ?
C16 N16 1.144(2) . ?
N17 O1 1.1382(17) . ?
Mn2 N32 2.2159(13) . ?
Mn2 N33 2.2313(13) 1_455 ?
Mn2 N23 2.2916(12) . ?
Mn2 N22 2.3616(12) . ?
Mn2 N24 2.3783(12) . ?
Mn2 S4 2.6437(4) . ?
Mn2 S3 2.6638(4) . ?
S3 C21 1.6832(16) . ?
S4 C22 1.6929(16) . ?
C21 N26 1.329(2) . ?
C21 N21 1.3581(19) . ?
C22 N27 1.331(2) . ?
C22 N25 1.354(2) . ?
C23 C24 1.496(2) . ?
C24 N22 1.2900(18) . ?
C24 C25 1.480(2) . ?
C25 N23 1.3442(18) . ?
C25 C26 1.397(2) . ?
C26 C27 1.380(2) . ?
C27 C28 1.387(2) . ?
C28 C29 1.395(2) . ?
C29 N23 1.3397(18) . ?
C29 C30 1.484(2) . ?
C30 N24 1.2910(19) . ?
C30 C31 1.499(2) . ?
N21 N22 1.3649(17) . ?
N24 N25 1.3714(17) . ?
Fe2 N37 1.6628(13) . ?
Fe2 C32 1.9315(14) . ?
Fe2 C33 1.9321(14) . ?
Fe2 C34 1.9361(16) . ?
Fe2 C36 1.9409(15) . ?
Fe2 C35 1.9424(16) . ?
C32 N32 1.1501(19) . ?
C33 N33 1.1457(19) . ?
C34 N34 1.148(2) . ?
C35 N35 1.148(2) . ?
C36 N36 1.153(2) . ?
N37 O2 1.1355(17) . ?
C1S O1S 1.420(2) . ?
