#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:13:10 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265970 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/24/7242429.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_7242429
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         '3(C16 H15 Fe Mn N13 O S2), 8(C H4 O)'
_chemical_formula_sum            'C56 H77 Fe3 Mn3 N39 O11 S6'
_chemical_formula_weight         1997.29
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 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                91.190(2)
_cell_angle_beta                 93.989(2)
_cell_angle_gamma                111.582(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4079(2)
_cell_length_b                   10.1883(3)
_cell_length_c                   23.8729(6)
_cell_measurement_reflns_used    10259
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      30.9260
_cell_measurement_theta_min      1.7230
_cell_volume                     2120.00(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 0.986
_diffrn_measured_fraction_theta_max 0.874
_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  0.0281
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24297
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         31.073
_diffrn_reflns_theta_min         1.712
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       plate
_exptl_crystal_F_000             1023
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.572
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.365(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1140
_refine_ls_number_reflns         16483
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0532P)²+3.3702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.874
_reflns_number_gt                15013
_reflns_number_total             16483
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01863e2.cif
_cod_data_source_block           2_150K
_cod_depositor_comments
'Adding full bibliography for 7242428--7242433.cif.'
_cod_original_cell_volume        2119.99(10)
_cod_database_code               7242429
_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   0.655
_shelx_estimated_absorpt_t_max   0.968
_oxdiff_exptl_absorpt_empirical_full_min 0.897
_oxdiff_exptl_absorpt_empirical_full_max 1.143
_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'
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 0.87159(9) 0.55800(8) 0.13983(3) 0.01156(16) Uani 1 1 d . . . . .
S1 S 1.08712(17) 0.66294(15) 0.22244(6) 0.0204(3) Uani 1 1 d . . . . .
S2 S 0.74912(17) 0.42589(15) 0.22910(6) 0.0187(3) Uani 1 1 d . . . . .
N1 N 1.2121(5) 0.8038(5) 0.1333(2) 0.0172(10) Uani 1 1 d D . . . .
H1 H 1.288(5) 0.867(5) 0.120(3) 0.021 Uiso 1 1 d D U . . .
N2 N 1.0826(5) 0.7234(5) 0.1003(2) 0.0153(9) Uani 1 1 d . . . . .
N3 N 0.8210(5) 0.5700(5) 0.04628(19) 0.0131(9) Uani 1 1 d . . . . .
N4 N 0.6255(5) 0.3982(5) 0.10888(19) 0.0123(9) Uani 1 1 d . . . . .
N5 N 0.5323(5) 0.3088(5) 0.1448(2) 0.0138(9) Uani 1 1 d D . . . .
H5 H 0.456(5) 0.240(5) 0.132(2) 0.017 Uiso 1 1 d D U . . .
N6 N 1.3538(6) 0.8713(6) 0.2165(2) 0.0237(12) Uani 1 1 d D . . . .
H6A H 1.416(7) 0.932(6) 0.197(3) 0.028 Uiso 1 1 d D U . . .
H6B H 1.360(9) 0.863(8) 0.2516(10) 0.028 Uiso 1 1 d D U . . .
N7 N 0.4797(6) 0.2185(5) 0.2300(2) 0.0210(11) Uani 1 1 d D . . . .
H7A H 0.402(5) 0.157(6) 0.213(3) 0.025 Uiso 1 1 d D U . . .
H7B H 0.502(8) 0.213(8) 0.2648(12) 0.025 Uiso 1 1 d D U . . .
C1 C 1.2232(7) 0.7838(6) 0.1888(3) 0.0182(12) Uani 1 1 d . . . . .
C2 C 0.5789(7) 0.3122(6) 0.1995(2) 0.0150(11) Uani 1 1 d . . . . .
C3 C 1.1890(7) 0.8696(6) 0.0207(3) 0.0213(12) Uani 1 1 d . . . . .
H3A H 1.291590 0.868765 0.030555 0.032 Uiso 1 1 calc R U . . .
H3B H 1.185152 0.959804 0.033950 0.032 Uiso 1 1 calc R U . . .
H3C H 1.166633 0.857757 -0.020185 0.032 Uiso 1 1 calc R U . . .
C4 C 1.0730(6) 0.7515(5) 0.0479(2) 0.0139(10) Uani 1 1 d . . . . .
C5 C 0.9271(7) 0.6578(6) 0.0158(2) 0.0149(11) Uani 1 1 d . . . . .
C6 C 0.9020(7) 0.6622(6) -0.0422(2) 0.0175(11) Uani 1 1 d . . . . .
H6 H 0.978489 0.725363 -0.063107 0.021 Uiso 1 1 calc R U . . .
C7 C 0.7650(7) 0.5738(7) -0.0687(3) 0.0214(12) Uani 1 1 d . . . . .
H7 H 0.745877 0.574629 -0.108308 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6548(7) 0.4834(6) -0.0375(2) 0.0186(12) Uani 1 1 d . . . . .
H8 H 0.559075 0.422060 -0.055194 0.022 Uiso 1 1 calc R U . . .
C9 C 0.6868(6) 0.4840(6) 0.0202(2) 0.0136(10) Uani 1 1 d . . . . .
C10 C 0.5766(7) 0.3877(6) 0.0568(2) 0.0154(11) Uani 1 1 d . . . . .
C11 C 0.4231(7) 0.2881(7) 0.0319(3) 0.0221(13) Uani 1 1 d . . . . .
H11A H 0.413564 0.300584 -0.008640 0.033 Uiso 1 1 calc R U . . .
H11B H 0.413428 0.190558 0.038253 0.033 Uiso 1 1 calc R U . . .
H11C H 0.341948 0.307962 0.049675 0.033 Uiso 1 1 calc R U . . .
Fe1 Fe 0.86397(8) 1.06289(7) 0.14191(3) 0.01202(15) Uani 1 1 d . . . . .
C12 C 0.8177(6) 0.8627(6) 0.1498(2) 0.0148(11) Uani 1 1 d . . . . .
N8 N 0.7968(6) 0.7438(5) 0.1518(2) 0.0160(10) Uani 1 1 d . . . . .
C13 C 0.9189(6) 1.2587(6) 0.1222(2) 0.0148(11) Uani 1 1 d . . . . .
N9 N 0.9508(6) 1.3775(5) 0.1166(2) 0.0179(10) Uani 1 1 d . . . . .
C14 C 1.0794(6) 1.0915(6) 0.1440(2) 0.0158(11) Uani 1 1 d . . . . .
N10 N 1.2082(6) 1.1107(6) 0.1456(2) 0.0232(11) Uani 1 1 d . . . . .
C15 C 0.6484(6) 1.0293(6) 0.1250(2) 0.0147(11) Uani 1 1 d . . . . .
N11 N 0.5200(6) 1.0069(6) 0.1162(2) 0.0249(11) Uani 1 1 d . . . . .
C16 C 0.8524(6) 1.0086(5) 0.0628(2) 0.0147(11) Uani 1 1 d . . . . .
N12 N 0.8323(6) 0.9634(5) 0.0173(2) 0.0222(11) Uani 1 1 d . . . . .
N13 N 0.8592(6) 1.1054(5) 0.2089(2) 0.0179(10) Uani 1 1 d . . . . .
O1 O 0.8506(7) 1.1390(5) 0.2544(2) 0.0351(12) Uani 1 1 d . . . . .
Mn2 Mn 0.72061(9) 0.65393(8) 0.54677(3) 0.01300(17) Uani 1 1 d . . . . .
S3 S 0.49801(18) 0.55542(15) 0.46598(6) 0.0215(3) Uani 1 1 d . . . . .
S4 S 0.84239(17) 0.78533(15) 0.45690(6) 0.0192(3) Uani 1 1 d . . . . .
N21 N 0.3813(6) 0.4054(5) 0.5542(2) 0.0167(10) Uani 1 1 d D . . . .
H21 H 0.313(6) 0.332(4) 0.564(3) 0.020 Uiso 1 1 d D U . . .
N22 N 0.5103(5) 0.4860(5) 0.58741(19) 0.0133(9) Uani 1 1 d . . . . .
N23 N 0.7716(5) 0.6433(5) 0.64099(19) 0.0141(9) Uani 1 1 d . . . . .
N24 N 0.9673(5) 0.8135(5) 0.57739(19) 0.0146(9) Uani 1 1 d . . . . .
N25 N 1.0604(6) 0.8996(5) 0.5414(2) 0.0159(10) Uani 1 1 d D . . . .
H25 H 1.148(4) 0.957(5) 0.552(3) 0.019 Uiso 1 1 d D U . . .
N26 N 0.2410(6) 0.3343(6) 0.4705(2) 0.0248(12) Uani 1 1 d D . . . .
H26A H 0.179(7) 0.279(7) 0.491(3) 0.030 Uiso 1 1 d D U . . .
H26B H 0.240(9) 0.347(8) 0.4357(11) 0.030 Uiso 1 1 d D U . . .
N27 N 1.1152(6) 0.9896(6) 0.4556(2) 0.0244(12) Uani 1 1 d D . . . .
H27A H 1.189(6) 1.041(6) 0.478(2) 0.029 Uiso 1 1 d D U . . .
H27B H 1.093(9) 0.996(8) 0.4211(12) 0.029 Uiso 1 1 d D U . . .
C21 C 0.3679(7) 0.4254(6) 0.4989(2) 0.0164(11) Uani 1 1 d . . . . .
C22 C 1.0139(6) 0.8969(6) 0.4861(2) 0.0160(11) Uani 1 1 d . . . . .
C23 C 0.4116(7) 0.3411(6) 0.6689(2) 0.0208(12) Uani 1 1 d . . . . .
H23A H 0.317432 0.295983 0.644180 0.031 Uiso 1 1 calc R U . . .
H23B H 0.387680 0.380477 0.703146 0.031 Uiso 1 1 calc R U . . .
H23C H 0.456313 0.270762 0.678778 0.031 Uiso 1 1 calc R U . . .
C24 C 0.5246(6) 0.4578(6) 0.6389(2) 0.0153(11) Uani 1 1 d . . . . .
C25 C 0.6688(7) 0.5501(6) 0.6712(2) 0.0149(11) Uani 1 1 d . . . . .
C26 C 0.6971(7) 0.5407(6) 0.7292(3) 0.0207(12) Uani 1 1 d . . . . .
H26 H 0.623991 0.473088 0.749780 0.025 Uiso 1 1 calc R U . . .
C27 C 0.8350(7) 0.6331(6) 0.7556(2) 0.0196(12) Uani 1 1 d . . . . .
H27 H 0.856819 0.630328 0.794950 0.024 Uiso 1 1 calc R U . . .
C28 C 0.9408(7) 0.7295(6) 0.7244(2) 0.0178(11) Uani 1 1 d . . . . .
H28 H 1.035486 0.793014 0.742046 0.021 Uiso 1 1 calc R U . . .
C29 C 0.9061(7) 0.7320(6) 0.6663(2) 0.0173(11) Uani 1 1 d . . . . .
C30 C 1.0136(7) 0.8289(6) 0.6302(2) 0.0144(11) Uani 1 1 d . . . . .
C31 C 1.1623(7) 0.9356(7) 0.6543(3) 0.0246(13) Uani 1 1 d . . . . .
H31A H 1.172246 0.927389 0.695092 0.037 Uiso 1 1 calc R U . . .
H31B H 1.246780 0.919114 0.637513 0.037 Uiso 1 1 calc R U . . .
H31C H 1.165848 1.030602 0.646173 0.037 Uiso 1 1 calc R U . . .
Fe2 Fe 0.73083(8) 1.15158(7) 0.54381(3) 0.01257(15) Uani 1 1 d . . . . .
C32 C 0.6784(7) 0.9564(6) 0.5612(2) 0.0155(11) Uani 1 1 d . . . . .
N28 N 0.6484(6) 0.8373(5) 0.5669(2) 0.0181(10) Uani 1 1 d . . . . .
C33 C 0.7740(7) 1.3521(6) 0.5374(2) 0.0160(11) Uani 1 1 d . . . . .
N29 N 0.7908(6) 1.4691(5) 0.5356(2) 0.0200(10) Uani 1 1 d . . . . .
C34 C 0.5140(7) 1.1217(6) 0.5407(3) 0.0181(11) Uani 1 1 d . . . . .
N30 N 0.3864(6) 1.1030(6) 0.5393(2) 0.0264(12) Uani 1 1 d . . . . .
C35 C 0.9457(7) 1.1857(6) 0.5619(2) 0.0156(11) Uani 1 1 d . . . . .
N31 N 1.0726(6) 1.2042(5) 0.5712(2) 0.0209(11) Uani 1 1 d . . . . .
C36 C 0.7353(6) 1.1947(6) 0.6236(2) 0.0153(11) Uani 1 1 d . . . . .
N32 N 0.7459(6) 1.2265(6) 0.6708(2) 0.0244(11) Uani 1 1 d . . . . .
N33 N 0.7388(6) 1.1139(5) 0.4761(2) 0.0184(10) Uani 1 1 d . . . . .
O2 O 0.7509(7) 1.0822(6) 0.43104(19) 0.0375(13) Uani 1 1 d . . . . .
Mn3 Mn 0.25612(9) 0.58581(8) 0.85737(3) 0.01293(16) Uani 1 1 d . . . . .
S5 S 0.27442(17) 0.56742(16) 0.96696(6) 0.0205(3) Uani 1 1 d . . . . .
S6 S -0.01292(17) 0.39893(15) 0.87671(6) 0.0212(3) Uani 1 1 d . . . . .
N41 N 0.5402(5) 0.7717(5) 0.94911(19) 0.0158(9) Uani 1 1 d D . . . .
H41 H 0.631(3) 0.828(6) 0.956(3) 0.019 Uiso 1 1 d D U . . .
N42 N 0.4975(5) 0.7523(5) 0.89299(19) 0.0152(9) Uani 1 1 d . . . . .
N43 N 0.3957(5) 0.6928(4) 0.78618(19) 0.0155(9) Uani 1 1 d . . . . .
N44 N 0.1212(5) 0.4957(4) 0.7694(2) 0.0164(9) Uani 1 1 d . . . . .
N45 N -0.0201(6) 0.3925(5) 0.7637(2) 0.0192(10) Uani 1 1 d D . . . .
H45 H -0.058(7) 0.340(6) 0.7349(18) 0.023 Uiso 1 1 d D U . . .
N46 N 0.5033(6) 0.7122(5) 1.0395(2) 0.0215(11) Uani 1 1 d D . . . .
H46A H 0.588(4) 0.780(5) 1.045(3) 0.026 Uiso 1 1 d D U . . .
H46B H 0.446(6) 0.669(7) 1.064(2) 0.026 Uiso 1 1 d D U . . .
N47 N -0.2339(6) 0.2468(5) 0.8014(2) 0.0225(10) Uani 1 1 d D . . . .
H47A H -0.268(8) 0.221(7) 0.7676(13) 0.027 Uiso 1 1 d D U . . .
H47B H -0.285(7) 0.240(7) 0.8294(19) 0.027 Uiso 1 1 d D U . . .
C41 C 0.4500(6) 0.6918(5) 0.9858(2) 0.0174(11) Uani 1 1 d . . . . .
C42 C -0.0926(6) 0.3428(5) 0.8107(2) 0.0163(10) Uani 1 1 d . . . . .
C43 C 0.7511(7) 0.9270(6) 0.8767(2) 0.0233(12) Uani 1 1 d . . . . .
H43A H 0.807206 0.880152 0.899631 0.035 Uiso 1 1 calc R U . . .
H43B H 0.742984 1.005423 0.899013 0.035 Uiso 1 1 calc R U . . .
H43C H 0.806090 0.963336 0.843573 0.035 Uiso 1 1 calc R U . . .
C44 C 0.5934(6) 0.8228(6) 0.8584(2) 0.0157(10) Uani 1 1 d . . . . .
C45 C 0.5367(6) 0.7950(5) 0.7981(2) 0.0151(10) Uani 1 1 d . . . . .
C46 C 0.6235(7) 0.8680(6) 0.7561(2) 0.0190(11) Uani 1 1 d . . . . .
H46 H 0.722622 0.938173 0.765063 0.023 Uiso 1 1 calc R U . . .
C47 C 0.5622(7) 0.8361(6) 0.7008(2) 0.0228(12) Uani 1 1 d . . . . .
H47 H 0.618339 0.886442 0.671397 0.027 Uiso 1 1 calc R U . . .
C48 C 0.4182(7) 0.7303(6) 0.6884(2) 0.0211(11) Uani 1 1 d . . . . .
H48 H 0.376016 0.706507 0.650564 0.025 Uiso 1 1 calc R U . . .
C49 C 0.3384(6) 0.6608(5) 0.7319(2) 0.0145(10) Uani 1 1 d . . . . .
C50 C 0.1847(6) 0.5454(5) 0.7237(2) 0.0187(11) Uani 1 1 d . . . . .
C51 C 0.1096(7) 0.4919(7) 0.6651(2) 0.0267(14) Uani 1 1 d . . . . .
H51A H 0.011130 0.504518 0.660381 0.040 Uiso 1 1 calc R U . . .
H51B H 0.092407 0.391439 0.659796 0.040 Uiso 1 1 calc R U . . .
H51C H 0.176725 0.545366 0.637136 0.040 Uiso 1 1 calc R U . . .
Fe3 Fe 0.25582(9) 1.09708(7) 0.85383(3) 0.01380(15) Uani 1 1 d . . . . .
C52 C 0.2015(6) 0.8938(5) 0.8532(2) 0.0144(10) Uani 1 1 d . . . . .
N48 N 0.1786(5) 0.7738(5) 0.8541(2) 0.0168(9) Uani 1 1 d . . . . .
C53 C 0.3301(6) 1.2995(6) 0.8459(2) 0.0155(10) Uani 1 1 d . . . . .
N49 N 0.3630(6) 1.4194(5) 0.8445(2) 0.0204(10) Uani 1 1 d . . . . .
C54 C 0.4445(7) 1.1152(6) 0.8969(3) 0.0225(12) Uani 1 1 d . . . . .
N50 N 0.5591(7) 1.1244(6) 0.9210(3) 0.0354(14) Uani 1 1 d . . . . .
C55 C 0.0926(7) 1.0793(6) 0.7954(2) 0.0177(11) Uani 1 1 d . . . . .
N51 N -0.0018(6) 1.0703(6) 0.7610(2) 0.0274(12) Uani 1 1 d . . . . .
C56 C 0.3726(6) 1.0907(5) 0.7901(2) 0.0158(10) Uani 1 1 d . . . . .
N52 N 0.4428(6) 1.0892(5) 0.7532(2) 0.0243(11) Uani 1 1 d . . . . .
N53 N 0.1581(6) 1.1113(5) 0.9077(2) 0.0201(10) Uani 1 1 d . . . . .
O3 O 0.0934(6) 1.1277(5) 0.94390(19) 0.0311(10) Uani 1 1 d . . . . .
O1S O 1.0309(6) 1.0257(5) 0.3399(2) 0.0333(11) Uani 1 1 d D . . . .
H1S H 0.946(4) 1.0180(6) 0.3263(6) 0.050 Uiso 1 1 calc DR U . . .
C1S C 1.1064(12) 0.9750(12) 0.3000(4) 0.055(2) Uani 1 1 d . . . . .
H1SA H 1.212842 1.040944 0.299723 0.082 Uiso 1 1 calc R U . . .
H1SB H 1.053370 0.967283 0.262531 0.082 Uiso 1 1 calc R U . . .
H1SC H 1.104955 0.881856 0.310162 0.082 Uiso 1 1 calc R U . . .
O2S O 0.5588(6) 1.1897(6) 0.3465(2) 0.0349(12) Uani 1 1 d D . . . .
H2S H 0.621(3) 1.1619(13) 0.3623(7) 0.052 Uiso 1 1 calc DR U . . .
C2S C 0.4866(12) 1.2420(11) 0.3873(4) 0.052(2) Uani 1 1 d . . . . .
H2SA H 0.518202 1.221221 0.424984 0.078 Uiso 1 1 calc R U . . .
H2SB H 0.374937 1.196363 0.380197 0.078 Uiso 1 1 calc R U . . .
H2SC H 0.516818 1.344439 0.384708 0.078 Uiso 1 1 calc R U . . .
O3S O 0.4695(6) 0.9068(5) 0.3372(2) 0.0346(12) Uani 1 1 d D . . . .
H3S H 0.4417(13) 0.973(3) 0.3321(3) 0.052 Uiso 1 1 calc DR U . . .
C3S C 0.3942(13) 0.8281(11) 0.3838(4) 0.061(3) Uani 1 1 d . . . . .
H3SA H 0.449024 0.875771 0.419388 0.092 Uiso 1 1 calc R U . . .
H3SB H 0.394803 0.732229 0.381202 0.092 Uiso 1 1 calc R U . . .
H3SC H 0.288070 0.823417 0.382299 0.092 Uiso 1 1 calc R U . . .
O4S O 1.1236(7) 1.3096(6) 0.3515(2) 0.0378(13) Uani 1 1 d D . . . .
H4S H 1.1046(10) 1.225(4) 0.3444(4) 0.057 Uiso 1 1 calc DR U . . .
C4S C 1.1984(12) 1.3890(11) 0.3070(4) 0.057(3) Uani 1 1 d . . . . .
H4SA H 1.266566 1.483413 0.321722 0.085 Uiso 1 1 calc R U . . .
H4SB H 1.121759 1.397550 0.278843 0.085 Uiso 1 1 calc R U . . .
H4SC H 1.258715 1.341153 0.289609 0.085 Uiso 1 1 calc R U . . .
O5S O 0.8665(7) 1.3485(6) 0.3756(3) 0.0494(15) Uani 1 1 d D . . . .
H5S H 0.947(4) 1.3379(7) 0.3720(3) 0.074 Uiso 1 1 calc DR U . . .
C5S C 0.8956(12) 1.4936(9) 0.3866(4) 0.051(2) Uani 1 1 d . . . . .
H5SA H 0.805448 1.503814 0.401420 0.077 Uiso 1 1 calc R U . . .
H5SB H 0.917261 1.543630 0.351679 0.077 Uiso 1 1 calc R U . . .
H5SC H 0.984174 1.533807 0.414275 0.077 Uiso 1 1 calc R U . . .
O6S O 0.7237(7) 0.8697(6) 0.3093(3) 0.0480(15) Uani 1 1 d D . . . .
H6S H 0.678(2) 0.8794(7) 0.3354(12) 0.072 Uiso 1 1 calc DR U . . .
C6S C 0.6951(11) 0.7244(9) 0.2993(3) 0.046(2) Uani 1 1 d . . . . .
H6SA H 0.768509 0.713928 0.274047 0.070 Uiso 1 1 calc R U . . .
H6SB H 0.590496 0.676584 0.281803 0.070 Uiso 1 1 calc R U . . .
H6SC H 0.706312 0.682043 0.334965 0.070 Uiso 1 1 calc R U . . .
O7S O 0.3203(6) 0.5256(6) 0.1177(2) 0.0431(14) Uani 1 1 d D . . . .
H7S H 0.228(5) 0.494(10) 0.108(4) 0.065 Uiso 1 1 d D U . . .
C7S C 0.3706(10) 0.5210(9) 0.1746(3) 0.0416(19) Uani 1 1 d . . . . .
H7SA H 0.482884 0.555548 0.178777 0.062 Uiso 1 1 calc R U . . .
H7SB H 0.328515 0.423502 0.186356 0.062 Uiso 1 1 calc R U . . .
H7SC H 0.335173 0.580940 0.198157 0.062 Uiso 1 1 calc R U . . .
O8S O 0.2868(7) 0.7141(7) 0.5560(2) 0.0559(17) Uani 1 1 d D . . . .
H8S H 0.375(4) 0.7358(11) 0.5457(5) 0.084 Uiso 1 1 calc DR U . . .
C8S C 0.1792(10) 0.6489(10) 0.5107(4) 0.051(2) Uani 1 1 d . . . . .
H8SA H 0.183912 0.556763 0.500849 0.077 Uiso 1 1 calc R U . . .
H8SB H 0.202271 0.708520 0.478306 0.077 Uiso 1 1 calc R U . . .
H8SC H 0.076171 0.635629 0.521221 0.077 Uiso 1 1 calc R U . . .
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
N3 Mn1 N8 86.87(17) . . ?
N3 Mn1 N9 86.48(17) . 1_545 ?
N8 Mn1 N9 172.99(18) . 1_545 ?
N3 Mn1 N4 68.87(16) . . ?
N8 Mn1 N4 94.58(17) . . ?
N9 Mn1 N4 85.09(17) 1_545 . ?
N3 Mn1 N2 68.78(17) . . ?
N8 Mn1 N2 84.41(17) . . ?
N9 Mn1 N2 91.11(17) 1_545 . ?
N4 Mn1 N2 137.64(16) . . ?
N3 Mn1 S1 142.40(13) . . ?
N8 Mn1 S1 90.04(13) . . ?
N9 Mn1 S1 93.88(13) 1_545 . ?
N4 Mn1 S1 148.68(12) . . ?
N2 Mn1 S1 73.62(12) . . ?
N3 Mn1 S2 142.16(13) . . ?
N8 Mn1 S2 95.97(13) . . ?
N9 Mn1 S2 90.64(13) 1_545 . ?
N4 Mn1 S2 73.29(12) . . ?
N2 Mn1 S2 149.05(13) . . ?
S1 Mn1 S2 75.42(5) . . ?
C1 S1 Mn1 100.6(2) . . ?
C2 S2 Mn1 100.7(2) . . ?
C1 N1 N2 120.1(5) . . ?
C1 N1 H1 117(5) . . ?
N2 N1 H1 122(5) . . ?
C4 N2 N1 118.0(5) . . ?
C4 N2 Mn1 120.5(4) . . ?
N1 N2 Mn1 121.1(3) . . ?
C9 N3 C5 119.1(5) . . ?
C9 N3 Mn1 120.2(4) . . ?
C5 N3 Mn1 120.6(4) . . ?
C10 N4 N5 117.9(5) . . ?
C10 N4 Mn1 120.4(4) . . ?
N5 N4 Mn1 121.6(3) . . ?
C2 N5 N4 120.7(5) . . ?
C2 N5 H5 119(4) . . ?
N4 N5 H5 119(4) . . ?
C1 N6 H6A 116(5) . . ?
C1 N6 H6B 115(5) . . ?
H6A N6 H6B 128(7) . . ?
C2 N7 H7A 118(5) . . ?
C2 N7 H7B 121(5) . . ?
H7A N7 H7B 121(7) . . ?
N1 C1 N6 114.3(5) . . ?
N1 C1 S1 124.5(4) . . ?
N6 C1 S1 121.2(5) . . ?
N7 C2 N5 115.2(5) . . ?
N7 C2 S2 121.1(4) . . ?
N5 C2 S2 123.7(4) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 C3 125.0(5) . . ?
N2 C4 C5 113.7(5) . . ?
C3 C4 C5 121.2(5) . . ?
N3 C5 C6 121.8(5) . . ?
N3 C5 C4 116.0(5) . . ?
C6 C5 C4 122.2(5) . . ?
C7 C6 C5 118.9(5) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 119.6(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 118.8(5) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N3 C9 C8 121.8(5) . . ?
N3 C9 C10 115.9(5) . . ?
C8 C9 C10 122.3(5) . . ?
N4 C10 C9 114.6(5) . . ?
N4 C10 C11 125.3(5) . . ?
C9 C10 C11 120.1(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N13 Fe1 C14 97.9(2) . . ?
N13 Fe1 C12 97.4(2) . . ?
C14 Fe1 C12 88.8(2) . . ?
N13 Fe1 C15 92.6(2) . . ?
C14 Fe1 C15 169.4(2) . . ?
C12 Fe1 C15 91.1(2) . . ?
N13 Fe1 C16 175.6(3) . . ?
C14 Fe1 C16 86.5(2) . . ?
C12 Fe1 C16 82.1(2) . . ?
C15 Fe1 C16 83.0(2) . . ?
N13 Fe1 C13 91.5(2) . . ?
C14 Fe1 C13 88.1(2) . . ?
C12 Fe1 C13 170.9(3) . . ?
C15 Fe1 C13 90.4(2) . . ?
C16 Fe1 C13 89.2(2) . . ?
N8 C12 Fe1 175.4(5) . . ?
C12 N8 Mn1 151.5(5) . . ?
N9 C13 Fe1 172.6(5) . . ?
C13 N9 Mn1 140.3(5) . 1_565 ?
N10 C14 Fe1 178.9(6) . . ?
N11 C15 Fe1 178.0(5) . . ?
N12 C16 Fe1 172.4(5) . . ?
O1 N13 Fe1 176.1(5) . . ?
N29 Mn2 N28 174.52(19) 1_545 . ?
N29 Mn2 N23 86.92(18) 1_545 . ?
N28 Mn2 N23 87.76(17) . . ?
N29 Mn2 N24 95.09(18) 1_545 . ?
N28 Mn2 N24 84.20(18) . . ?
N23 Mn2 N24 68.92(17) . . ?
N29 Mn2 N22 82.94(18) 1_545 . ?
N28 Mn2 N22 93.87(18) . . ?
N23 Mn2 N22 68.28(16) . . ?
N24 Mn2 N22 137.20(16) . . ?
N29 Mn2 S3 92.12(14) 1_545 . ?
N28 Mn2 S3 91.24(13) . . ?
N23 Mn2 S3 141.65(13) . . ?
N24 Mn2 S3 149.06(12) . . ?
N22 Mn2 S3 73.55(12) . . ?
N29 Mn2 S4 96.61(14) 1_545 . ?
N28 Mn2 S4 88.40(13) . . ?
N23 Mn2 S4 142.30(13) . . ?
N24 Mn2 S4 73.39(12) . . ?
N22 Mn2 S4 149.41(12) . . ?
S3 Mn2 S4 75.91(5) . . ?
C21 S3 Mn2 100.6(2) . . ?
C22 S4 Mn2 100.5(2) . . ?
C21 N21 N22 121.0(5) . . ?
C21 N21 H21 114(5) . . ?
N22 N21 H21 124(5) . . ?
C24 N22 N21 119.5(5) . . ?
C24 N22 Mn2 119.7(4) . . ?
N21 N22 Mn2 120.2(3) . . ?
C25 N23 C29 120.1(5) . . ?
C25 N23 Mn2 120.7(4) . . ?
C29 N23 Mn2 119.2(4) . . ?
C30 N24 N25 118.1(5) . . ?
C30 N24 Mn2 120.2(4) . . ?
N25 N24 Mn2 121.6(3) . . ?
N24 N25 C22 121.2(5) . . ?
N24 N25 H25 122(5) . . ?
C22 N25 H25 117(5) . . ?
C21 N26 H26A 114(5) . . ?
C21 N26 H26B 112(5) . . ?
H26A N26 H26B 134(8) . . ?
C22 N27 H27A 108(5) . . ?
C22 N27 H27B 120(5) . . ?
H27A N27 H27B 131(8) . . ?
N26 C21 N21 115.1(5) . . ?
N26 C21 S3 121.0(5) . . ?
N21 C21 S3 123.9(4) . . ?
N27 C22 N25 115.1(5) . . ?
N27 C22 S4 121.6(5) . . ?
N25 C22 S4 123.3(4) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N22 C24 C25 115.4(5) . . ?
N22 C24 C23 126.5(5) . . ?
C25 C24 C23 118.1(5) . . ?
N23 C25 C26 121.9(5) . . ?
N23 C25 C24 115.4(5) . . ?
C26 C25 C24 122.7(5) . . ?
C27 C26 C25 118.2(5) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 119.2(5) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
N23 C29 C28 120.8(5) . . ?
N23 C29 C30 116.9(5) . . ?
C28 C29 C30 122.3(5) . . ?
N24 C30 C29 114.6(5) . . ?
N24 C30 C31 124.2(5) . . ?
C29 C30 C31 121.2(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N33 Fe2 C32 91.4(2) . . ?
N33 Fe2 C35 92.9(2) . . ?
C32 Fe2 C35 90.0(2) . . ?
N33 Fe2 C36 176.1(3) . . ?
C32 Fe2 C36 87.8(2) . . ?
C35 Fe2 C36 83.2(2) . . ?
N33 Fe2 C33 97.0(2) . . ?
C32 Fe2 C33 171.3(3) . . ?
C35 Fe2 C33 91.7(2) . . ?
C36 Fe2 C33 84.0(2) . . ?
N33 Fe2 C34 97.7(3) . . ?
C32 Fe2 C34 88.6(2) . . ?
C35 Fe2 C34 169.3(3) . . ?
C36 Fe2 C34 86.1(2) . . ?
C33 Fe2 C34 88.2(2) . . ?
N28 C32 Fe2 174.2(5) . . ?
C32 N28 Mn2 143.4(5) . . ?
N29 C33 Fe2 175.3(6) . . ?
C33 N29 Mn2 154.2(5) . 1_565 ?
N30 C34 Fe2 179.3(6) . . ?
N31 C35 Fe2 178.2(5) . . ?
N32 C36 Fe2 176.1(5) . . ?
O2 N33 Fe2 174.7(5) . . ?
N43 Mn3 N48 83.11(16) . . ?
N43 Mn3 N49 84.42(17) . 1_545 ?
N48 Mn3 N49 167.52(17) . 1_545 ?
N43 Mn3 N44 69.03(16) . . ?
N48 Mn3 N44 90.52(16) . . ?
N49 Mn3 N44 84.54(17) 1_545 . ?
N43 Mn3 N42 69.38(16) . . ?
N48 Mn3 N42 85.71(17) . . ?
N49 Mn3 N42 90.38(17) 1_545 . ?
N44 Mn3 N42 138.39(16) . . ?
N43 Mn3 S5 142.00(13) . . ?
N48 Mn3 S5 97.98(13) . . ?
N49 Mn3 S5 92.16(13) 1_545 . ?
N44 Mn3 S5 148.45(12) . . ?
N42 Mn3 S5 72.82(12) . . ?
N43 Mn3 S6 141.65(12) . . ?
N48 Mn3 S6 95.50(13) . . ?
N49 Mn3 S6 93.96(13) 1_545 . ?
N44 Mn3 S6 72.67(12) . . ?
N42 Mn3 S6 148.93(12) . . ?
S5 Mn3 S6 76.28(5) . . ?
C41 S5 Mn3 101.4(2) . . ?
C42 S6 Mn3 101.6(2) . . ?
C41 N41 N42 120.8(5) . . ?
C41 N41 H41 126(5) . . ?
N42 N41 H41 112(5) . . ?
C44 N42 N41 119.0(5) . . ?
C44 N42 Mn3 119.4(4) . . ?
N41 N42 Mn3 121.6(3) . . ?
C49 N43 C45 119.2(5) . . ?
C49 N43 Mn3 121.1(4) . . ?
C45 N43 Mn3 119.6(4) . . ?
C50 N44 N45 117.7(5) . . ?
C50 N44 Mn3 119.2(4) . . ?
N45 N44 Mn3 123.1(3) . . ?
N44 N45 C42 119.1(4) . . ?
N44 N45 H45 125(5) . . ?
C42 N45 H45 114(5) . . ?
C41 N46 H46A 112(5) . . ?
C41 N46 H46B 119(5) . . ?
H46A N46 H46B 128(7) . . ?
C42 N47 H47A 117(5) . . ?
C42 N47 H47B 112(5) . . ?
H47A N47 H47B 128(7) . . ?
N41 C41 N46 117.1(5) . . ?
N41 C41 S5 123.3(4) . . ?
N46 C41 S5 119.5(4) . . ?
N47 C42 N45 115.4(5) . . ?
N47 C42 S6 121.2(4) . . ?
N45 C42 S6 123.4(4) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N42 C44 C45 115.2(5) . . ?
N42 C44 C43 123.4(5) . . ?
C45 C44 C43 121.4(5) . . ?
N43 C45 C46 121.7(5) . . ?
N43 C45 C44 116.3(5) . . ?
C46 C45 C44 122.0(5) . . ?
C47 C46 C45 118.5(5) . . ?
C47 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
C46 C47 C48 120.0(5) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 118.8(5) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
N43 C49 C48 121.8(5) . . ?
N43 C49 C50 114.6(5) . . ?
C48 C49 C50 123.5(5) . . ?
N44 C50 C49 115.9(5) . . ?
N44 C50 C51 123.4(5) . . ?
C49 C50 C51 120.7(5) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N53 Fe3 C53 91.0(2) . . ?
N53 Fe3 C54 97.4(3) . . ?
C53 Fe3 C54 90.6(2) . . ?
N53 Fe3 C52 97.5(2) . . ?
C53 Fe3 C52 171.4(2) . . ?
C54 Fe3 C52 87.5(2) . . ?
N53 Fe3 C56 177.0(2) . . ?
C53 Fe3 C56 86.0(2) . . ?
C54 Fe3 C56 83.0(3) . . ?
C52 Fe3 C56 85.4(2) . . ?
N53 Fe3 C55 95.8(2) . . ?
C53 Fe3 C55 87.9(2) . . ?
C54 Fe3 C55 166.7(3) . . ?
C52 Fe3 C55 92.0(2) . . ?
C56 Fe3 C55 83.7(2) . . ?
N48 C52 Fe3 175.7(5) . . ?
C52 N48 Mn3 152.9(4) . . ?
N49 C53 Fe3 173.2(5) . . ?
C53 N49 Mn3 139.3(5) . 1_565 ?
N50 C54 Fe3 177.6(6) . . ?
N51 C55 Fe3 179.3(6) . . ?
N52 C56 Fe3 178.8(5) . . ?
O3 N53 Fe3 176.7(5) . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O2S C2S H2SA 109.5 . . ?
O2S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
O2S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C3S O3S H3S 109.5 . . ?
O3S C3S H3SA 109.5 . . ?
O3S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
O3S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C4S O4S H4S 109.5 . . ?
O4S C4S H4SA 109.5 . . ?
O4S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
O4S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C5S O5S H5S 109.5 . . ?
O5S C5S H5SA 109.5 . . ?
O5S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
O5S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C6S O6S H6S 109.5 . . ?
O6S C6S H6SA 109.5 . . ?
O6S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
O6S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C7S O7S H7S 119(7) . . ?
O7S C7S H7SA 109.5 . . ?
O7S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
O7S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C8S O8S H8S 109.5 . . ?
O8S C8S H8SA 109.5 . . ?
O8S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
O8S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
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 N3 2.266(5) . ?
Mn1 N8 2.269(5) . ?
Mn1 N9 2.295(5) 1_545 ?
Mn1 N4 2.345(5) . ?
Mn1 N2 2.353(5) . ?
Mn1 S1 2.6277(17) . ?
Mn1 S2 2.6458(17) . ?
S1 C1 1.681(6) . ?
S2 C2 1.688(6) . ?
N1 C1 1.347(8) . ?
N1 N2 1.371(6) . ?
N1 H1 0.85(2) . ?
N2 C4 1.295(7) . ?
N3 C9 1.343(7) . ?
N3 C5 1.341(7) . ?
N4 C10 1.285(7) . ?
N4 N5 1.373(6) . ?
N5 C2 1.343(7) . ?
N5 H5 0.83(2) . ?
N6 C1 1.341(8) . ?
N6 H6A 0.85(2) . ?
N6 H6B 0.84(2) . ?
N7 C2 1.335(7) . ?
N7 H7A 0.84(2) . ?
N7 H7B 0.85(2) . ?
C3 C4 1.491(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.498(8) . ?
C5 C6 1.393(8) . ?
C6 C7 1.372(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.487(8) . ?
C10 C11 1.499(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Fe1 N13 1.655(5) . ?
Fe1 C14 1.936(6) . ?
Fe1 C12 1.939(5) . ?
Fe1 C15 1.940(6) . ?
Fe1 C16 1.941(6) . ?
Fe1 C13 1.945(6) . ?
C12 N8 1.156(7) . ?
C13 N9 1.148(7) . ?
C14 N10 1.152(7) . ?
C15 N11 1.147(8) . ?
C16 N12 1.146(7) . ?
N13 O1 1.150(7) . ?
Mn2 N29 2.229(5) 1_545 ?
Mn2 N28 2.264(5) . ?
Mn2 N23 2.280(5) . ?
Mn2 N24 2.346(5) . ?
Mn2 N22 2.372(5) . ?
Mn2 S3 2.6315(17) . ?
Mn2 S4 2.6534(17) . ?
S3 C21 1.690(6) . ?
S4 C22 1.686(6) . ?
N21 C21 1.344(7) . ?
N21 N22 1.372(6) . ?
N21 H21 0.84(2) . ?
N22 C24 1.277(7) . ?
N23 C25 1.344(7) . ?
N23 C29 1.346(7) . ?
N24 C30 1.292(7) . ?
N24 N25 1.359(6) . ?
N25 C22 1.357(7) . ?
N25 H25 0.83(2) . ?
N26 C21 1.338(7) . ?
N26 H26A 0.84(2) . ?
N26 H26B 0.84(2) . ?
N27 C22 1.340(7) . ?
N27 H27A 0.85(2) . ?
N27 H27B 0.85(2) . ?
C23 C24 1.506(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.484(8) . ?
C25 C26 1.404(8) . ?
C26 C27 1.390(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.406(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.470(8) . ?
C30 C31 1.487(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Fe2 N33 1.666(5) . ?
Fe2 C32 1.926(6) . ?
Fe2 C35 1.936(6) . ?
Fe2 C36 1.939(6) . ?
Fe2 C33 1.942(6) . ?
Fe2 C34 1.945(6) . ?
C32 N28 1.154(7) . ?
C33 N29 1.146(7) . ?
C34 N30 1.142(8) . ?
C35 N31 1.143(7) . ?
C36 N32 1.154(8) . ?
N33 O2 1.143(7) . ?
Mn3 N43 2.266(5) . ?
Mn3 N48 2.288(5) . ?
Mn3 N49 2.293(5) 1_545 ?
Mn3 N44 2.358(5) . ?
Mn3 N42 2.366(5) . ?
Mn3 S5 2.6248(17) . ?
Mn3 S6 2.6265(17) . ?
S5 C41 1.694(6) . ?
S6 C42 1.691(6) . ?
N41 C41 1.332(7) . ?
N41 N42 1.360(6) . ?
N41 H41 0.84(2) . ?
N42 C44 1.289(7) . ?
N43 C49 1.353(7) . ?
N43 C45 1.358(7) . ?
N44 C50 1.300(7) . ?
N44 N45 1.353(6) . ?
N45 C42 1.362(7) . ?
N45 H45 0.83(2) . ?
N46 C41 1.329(7) . ?
N46 H46A 0.84(2) . ?
N46 H46B 0.84(2) . ?
N47 C42 1.329(7) . ?
N47 H47A 0.85(2) . ?
N47 H47B 0.84(2) . ?
C43 C44 1.500(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.484(7) . ?
C45 C46 1.386(7) . ?
C46 C47 1.385(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.394(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.376(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.487(7) . ?
C50 C51 1.518(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
Fe3 N53 1.665(5) . ?
Fe3 C53 1.937(5) . ?
Fe3 C54 1.934(6) . ?
Fe3 C52 1.942(5) . ?
Fe3 C56 1.951(6) . ?
Fe3 C55 1.956(6) . ?
C52 N48 1.161(7) . ?
C53 N49 1.146(7) . ?
C54 N50 1.157(8) . ?
C55 N51 1.143(8) . ?
C56 N52 1.140(7) . ?
N53 O3 1.135(6) . ?
O1S C1S 1.422(10) . ?
O1S H1S 0.81(3) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O2S C2S 1.425(10) . ?
O2S H2S 0.81(3) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
O3S C3S 1.453(10) . ?
O3S H3S 0.81(3) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O4S C4S 1.414(10) . ?
O4S H4S 0.82(3) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O5S C5S 1.416(9) . ?
O5S H5S 0.82(3) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
O6S C6S 1.416(9) . ?
O6S H6S 0.81(3) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
O7S C7S 1.414(9) . ?
O7S H7S 0.82(3) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
O8S C8S 1.399(10) . ?
O8S H8S 0.83(3) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
