# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_150K
_database_code_depnum_ccdc_archive 'CCDC 2044708'
loop_
_audit_author_name
_audit_author_address
'Lika Zorina'
;Institute of Solid State Physics RAS
Russia
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C16 H15 Fe Mn N13 O S2, 0.5 (C H4 O), 0.5 (H2 O)'
_chemical_formula_sum            'C16.50 H18 Fe Mn N13 O2 S2'
_chemical_formula_weight         605.35

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.9854(3)
_cell_length_b                   9.1752(3)
_cell_length_c                   10.0446(4)
_cell_angle_alpha                109.095(3)
_cell_angle_beta                 93.499(3)
_cell_angle_gamma                114.294(3)
_cell_volume                     617.30(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    8096
_cell_measurement_theta_min      2.1850
_cell_measurement_theta_max      31.0650

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             307
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.311
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_T_min  0.95255
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.933
_oxdiff_exptl_absorpt_empirical_full_max 1.077
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      150(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.4566
_diffrn_reflns_number            11003
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.203
_diffrn_reflns_theta_max         31.316
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             6882
_reflns_number_gt                6660
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_max     0.804
_reflns_Friedel_fraction_full    0.967

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+0.1216P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3055 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6882
_refine_ls_number_parameters     375
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0225
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0535
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.13135(4) 0.47575(4) 0.79856(4) 0.01461(7) Uani 1 1 d . . . . .
S1 S 0.19434(9) 0.79328(8) 0.94443(8) 0.02443(13) Uani 1 1 d . . . . .
S2 S -0.16691(9) 0.49108(8) 0.68214(7) 0.02271(13) Uani 1 1 d . . . . .
C1 C 0.4176(3) 0.8820(3) 1.0386(3) 0.0197(4) Uani 1 1 d . . . . .
C2 C -0.3036(3) 0.2821(3) 0.5718(3) 0.0215(5) Uani 1 1 d . . . . .
C3 C 0.7173(4) 0.6097(4) 1.0521(3) 0.0283(6) Uani 1 1 d . . . . .
H3A H 0.803613 0.712156 1.036388 0.042 Uiso 1 1 calc R U . . .
H3B H 0.765665 0.524143 1.029444 0.042 Uiso 1 1 calc R U . . .
H3C H 0.707601 0.643568 1.153361 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5263(3) 0.5321(3) 0.9558(2) 0.0179(4) Uani 1 1 d . . . . .
C5 C 0.4276(3) 0.3454(3) 0.8602(3) 0.0180(4) Uani 1 1 d . . . . .
C6 C 0.5071(4) 0.2336(3) 0.8508(3) 0.0229(5) Uani 1 1 d . . . . .
H6 H 0.629943 0.275192 0.905985 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4036(4) 0.0614(4) 0.7600(3) 0.0273(6) Uani 1 1 d . . . . .
H7 H 0.455306 -0.016907 0.751504 0.033 Uiso 1 1 calc R U . . .
C8 C 0.2242(5) 0.0030(4) 0.6810(3) 0.0323(6) Uani 1 1 d . . . . .
H8 H 0.151198 -0.115494 0.618570 0.039 Uiso 1 1 calc R U . . .
C9 C 0.1532(4) 0.1214(3) 0.6951(3) 0.0295(6) Uani 1 1 d . . . . .
C10 C -0.0381(5) 0.0706(4) 0.6153(4) 0.0427(9) Uani 1 1 d . . . . .
C11A C -0.1925(9) -0.1204(7) 0.5546(9) 0.036(2) Uani 0.563(14) 1 d . . P A 1
H11A H -0.305675 -0.126954 0.590627 0.054 Uiso 0.563(14) 1 calc R U P A 1
H11B H -0.146103 -0.190223 0.585964 0.054 Uiso 0.563(14) 1 calc R U P A 1
H11C H -0.223667 -0.165062 0.448648 0.054 Uiso 0.563(14) 1 calc R U P A 1
C11B C -0.1226(14) -0.1016(9) 0.4819(11) 0.038(3) Uani 0.437(14) 1 d . . P A 2
H11D H -0.219015 -0.104032 0.414713 0.057 Uiso 0.437(14) 1 calc R U P A 2
H11E H -0.180035 -0.198792 0.512474 0.057 Uiso 0.437(14) 1 calc R U P A 2
H11F H -0.022563 -0.111429 0.433516 0.057 Uiso 0.437(14) 1 calc R U P A 2
N1 N 0.5142(3) 0.7897(3) 1.0356(2) 0.0204(4) Uani 1 1 d D . . . .
H1 H 0.623(3) 0.847(4) 1.085(3) 0.025 Uiso 1 1 d D U . . .
N2 N 0.4332(3) 0.6171(2) 0.9503(2) 0.0170(4) Uani 1 1 d . . . . .
N3 N 0.2547(3) 0.2893(3) 0.7827(2) 0.0193(4) Uani 1 1 d . . . . .
N4 N -0.0800(3) 0.1941(3) 0.6326(2) 0.0200(4) Uani 1 1 d . . . . .
N5 N -0.2540(3) 0.1548(3) 0.5598(3) 0.0229(5) Uani 1 1 d D . . . .
H5 H -0.318(4) 0.059(3) 0.496(3) 0.028 Uiso 1 1 d D U . . .
N6 N 0.5113(4) 1.0484(3) 1.1224(3) 0.0288(5) Uani 1 1 d . . . . .
H6A H 0.619(5) 1.085(5) 1.168(4) 0.035 Uiso 1 1 d . U . . .
H6B H 0.458(5) 1.111(5) 1.128(4) 0.035 Uiso 1 1 d . U . . .
N7 N -0.4704(4) 0.2299(3) 0.4901(3) 0.0318(5) Uani 1 1 d . . . . .
H7A H -0.545(5) 0.123(5) 0.438(4) 0.038 Uiso 1 1 d . U . . .
H7B H -0.501(5) 0.312(5) 0.495(4) 0.038 Uiso 1 1 d . U . . .
Fe1 Fe 0.13035(4) 0.45905(4) 0.29978(3) 0.01368(7) Uani 1 1 d . . . . .
C12 C 0.2274(3) 0.4982(3) 0.4965(3) 0.0191(5) Uani 1 1 d . . . . .
N12 N 0.2714(3) 0.5197(3) 0.6149(3) 0.0269(5) Uani 1 1 d . . . . .
C13 C 0.0613(3) 0.4158(3) 0.0978(3) 0.0159(4) Uani 1 1 d . . . . .
N13 N 0.0228(3) 0.3980(3) -0.0208(2) 0.0190(4) Uani 1 1 d . . . . .
C14 C -0.0187(3) 0.2154(3) 0.2614(3) 0.0201(5) Uani 1 1 d . . . . .
N14 N -0.1126(4) 0.0710(3) 0.2385(3) 0.0324(5) Uani 1 1 d . . . . .
C15 C 0.3159(4) 0.6927(3) 0.3341(3) 0.0248(5) Uani 1 1 d . . . . .
N15 N 0.4253(5) 0.8322(3) 0.3587(3) 0.0457(8) Uani 1 1 d . . . . .
C16 C 0.3247(4) 0.3923(3) 0.2454(3) 0.0214(5) Uani 1 1 d . . . . .
N16 N 0.4355(4) 0.3481(4) 0.2112(3) 0.0360(6) Uani 1 1 d . . . . .
N17 N -0.0423(3) 0.5091(3) 0.3409(2) 0.0222(4) Uani 1 1 d . . . . .
O1 O -0.1641(4) 0.5380(4) 0.3647(3) 0.0445(6) Uani 1 1 d . . . . .
O1W O 0.1360(8) 0.9292(7) 0.3180(6) 0.0504(13) Uani 0.5 1 d D . P B 1
H1W H 0.161(14) 0.872(12) 0.243(7) 0.076 Uiso 0.5 1 d D U P C 1
H2W H 0.120(15) 1.014(9) 0.311(12) 0.076 Uiso 0.5 1 d D U P D 1
C1S C 0.8253(10) 0.9082(10) 0.8429(9) 0.0495(18) Uani 0.5 1 d . . P E 2
H1SA H 0.893906 1.035189 0.885805 0.074 Uiso 0.5 1 calc R U P E 2
H1SB H 0.905040 0.861932 0.792966 0.074 Uiso 0.5 1 calc R U P E 2
H1SC H 0.792247 0.864370 0.919356 0.074 Uiso 0.5 1 calc R U P E 2
O1S O 0.6561(9) 0.8543(9) 0.7413(9) 0.078(2) Uani 0.5 1 d D . P E 2
H1S H 0.564(14) 0.751(8) 0.726(14) 0.116 Uiso 0.5 1 d D U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.254(2) 1_556 ?
Mn1 N3 2.269(2) . ?
Mn1 N12 2.277(2) . ?
Mn1 N2 2.345(2) . ?
Mn1 N4 2.357(2) . ?
Mn1 S1 2.6075(7) . ?
Mn1 S2 2.6652(7) . ?
S1 C1 1.683(3) . ?
S2 C2 1.684(3) . ?
C1 N6 1.320(3) . ?
C1 N1 1.355(3) . ?
C2 N7 1.327(3) . ?
C2 N5 1.353(3) . ?
C3 C4 1.498(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.290(3) . ?
C4 C5 1.482(3) . ?
C5 N3 1.341(3) . ?
C5 C6 1.394(3) . ?
C6 C7 1.379(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(4) . ?
C8 H8 0.9500 . ?
C9 N3 1.343(3) . ?
C9 C10 1.488(4) . ?
C10 N4 1.271(3) . ?
C10 C11B 1.541(8) . ?
C10 C11A 1.548(6) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
N1 N2 1.364(3) . ?
N1 H1 0.82(2) . ?
N4 N5 1.374(3) . ?
N5 H5 0.82(2) . ?
N6 H6A 0.82(4) . ?
N6 H6B 0.83(4) . ?
N7 H7A 0.86(4) . ?
N7 H7B 0.87(4) . ?
Fe1 N17 1.657(2) . ?
Fe1 C13 1.932(2) . ?
Fe1 C16 1.936(3) . ?
Fe1 C14 1.937(2) . ?
Fe1 C15 1.936(3) . ?
Fe1 C12 1.937(2) . ?
C12 N12 1.147(3) . ?
C13 N13 1.152(3) . ?
C14 N14 1.155(3) . ?
C15 N15 1.145(4) . ?
C16 N16 1.143(4) . ?
N17 O1 1.129(3) . ?
O1W H1W 0.85(3) . ?
O1W H2W 0.86(3) . ?
C1S O1S 1.437(10) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O1S H1S 0.89(3) . ?

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 N3 83.08(8) 1_556 . ?
N13 Mn1 N12 168.14(9) 1_556 . ?
N3 Mn1 N12 85.10(9) . . ?
N13 Mn1 N2 86.52(7) 1_556 . ?
N3 Mn1 N2 68.68(7) . . ?
N12 Mn1 N2 88.29(8) . . ?
N13 Mn1 N4 88.83(8) 1_556 . ?
N3 Mn1 N4 69.19(7) . . ?
N12 Mn1 N4 87.88(8) . . ?
N2 Mn1 N4 137.87(7) . . ?
N13 Mn1 S1 90.34(6) 1_556 . ?
N3 Mn1 S1 141.96(6) . . ?
N12 Mn1 S1 98.41(7) . . ?
N2 Mn1 S1 73.56(5) . . ?
N4 Mn1 S1 148.39(6) . . ?
N13 Mn1 S2 99.21(6) 1_556 . ?
N3 Mn1 S2 141.50(6) . . ?
N12 Mn1 S2 90.65(7) . . ?
N2 Mn1 S2 149.56(5) . . ?
N4 Mn1 S2 72.44(5) . . ?
S1 Mn1 S2 76.52(2) . . ?
C1 S1 Mn1 101.41(9) . . ?
C2 S2 Mn1 101.42(9) . . ?
N6 C1 N1 114.9(2) . . ?
N6 C1 S1 121.8(2) . . ?
N1 C1 S1 123.22(19) . . ?
N7 C2 N5 114.8(2) . . ?
N7 C2 S2 121.9(2) . . ?
N5 C2 S2 123.22(19) . . ?
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 C5 114.8(2) . . ?
N2 C4 C3 124.3(2) . . ?
C5 C4 C3 121.0(2) . . ?
N3 C5 C6 121.5(2) . . ?
N3 C5 C4 115.7(2) . . ?
C6 C5 C4 122.8(2) . . ?
C7 C6 C5 118.6(2) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C8 119.9(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 118.6(3) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
N3 C9 C8 121.5(3) . . ?
N3 C9 C10 116.0(2) . . ?
C8 C9 C10 122.5(2) . . ?
N4 C10 C9 115.5(2) . . ?
N4 C10 C11B 125.3(4) . . ?
C9 C10 C11B 114.3(4) . . ?
N4 C10 C11A 121.2(3) . . ?
C9 C10 C11A 120.9(3) . . ?
C10 C11A H11A 109.5 . . ?
C10 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10 C11B H11D 109.5 . . ?
C10 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C1 N1 N2 120.2(2) . . ?
C1 N1 H1 115(2) . . ?
N2 N1 H1 125(2) . . ?
C4 N2 N1 118.3(2) . . ?
C4 N2 Mn1 120.34(16) . . ?
N1 N2 Mn1 121.34(15) . . ?
C9 N3 C5 119.9(2) . . ?
C9 N3 Mn1 119.59(17) . . ?
C5 N3 Mn1 120.56(16) . . ?
C10 N4 N5 118.0(2) . . ?
C10 N4 Mn1 119.46(18) . . ?
N5 N4 Mn1 122.42(15) . . ?
C2 N5 N4 120.3(2) . . ?
C2 N5 H5 119(2) . . ?
N4 N5 H5 120(2) . . ?
C1 N6 H6A 119(3) . . ?
C1 N6 H6B 119(3) . . ?
H6A N6 H6B 123(4) . . ?
C2 N7 H7A 123(3) . . ?
C2 N7 H7B 115(3) . . ?
H7A N7 H7B 122(4) . . ?
N17 Fe1 C13 93.23(10) . . ?
N17 Fe1 C16 177.71(12) . . ?
C13 Fe1 C16 85.28(10) . . ?
N17 Fe1 C14 94.10(11) . . ?
C13 Fe1 C14 91.07(10) . . ?
C16 Fe1 C14 84.19(11) . . ?
N17 Fe1 C15 95.89(12) . . ?
C13 Fe1 C15 89.66(10) . . ?
C16 Fe1 C15 85.85(12) . . ?
C14 Fe1 C15 169.92(12) . . ?
N17 Fe1 C12 94.08(10) . . ?
C13 Fe1 C12 172.65(11) . . ?
C16 Fe1 C12 87.43(11) . . ?
C14 Fe1 C12 89.17(10) . . ?
C15 Fe1 C12 88.83(10) . . ?
N12 C12 Fe1 174.7(2) . . ?
C12 N12 Mn1 138.3(2) . . ?
N13 C13 Fe1 176.9(2) . . ?
C13 N13 Mn1 145.37(19) . 1_554 ?
N14 C14 Fe1 177.8(2) . . ?
N15 C15 Fe1 178.0(3) . . ?
N16 C16 Fe1 178.0(3) . . ?
O1 N17 Fe1 177.5(2) . . ?
H1W O1W H2W 113(10) . . ?
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 . . ?
C1S O1S H1S 115(9) . . ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.049

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_150K
_database_code_depnum_ccdc_archive 'CCDC 2044709'
loop_
_audit_author_name
_audit_author_address
'Lika Zorina'
;Institute of Solid State Physics RAS
Russia
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.4079(2)
_cell_length_b                   10.1883(3)
_cell_length_c                   23.8729(6)
_cell_angle_alpha                91.190(2)
_cell_angle_beta                 93.989(2)
_cell_angle_gamma                111.582(2)
_cell_volume                     2119.99(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    10259
_cell_measurement_theta_min      1.7230
_cell_measurement_theta_max      30.9260

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             1023
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    1.157
_shelx_estimated_absorpt_T_min   0.655
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_T_min  0.88331
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_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
;
_diffrn_ambient_temperature      150(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.4566
_diffrn_reflns_number            24297
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.712
_diffrn_reflns_theta_max         31.073
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             16483
_reflns_number_gt                15013
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.874
_reflns_Friedel_fraction_full    0.986

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+3.3702P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.365(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16483
_refine_ls_number_parameters     1140
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 . ?

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 . . ?

_refine_diff_density_max         1.572
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.105

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5_150K
_database_code_depnum_ccdc_archive 'CCDC 2044712'
loop_
_audit_author_name
_audit_author_address
'Lika Zorina'
;Institute of Solid State Physics RAS
Russia
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H15 Fe Mn N13 O S2, 2(H2 O)'
_chemical_formula_sum            'C16 H19 Fe Mn N13 O3 S2'
_chemical_formula_weight         616.35

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.61976(12)
_cell_length_b                   7.96510(13)
_cell_length_c                   10.3658(2)
_cell_angle_alpha                80.7473(15)
_cell_angle_beta                 85.5354(15)
_cell_angle_gamma                87.3833(13)
_cell_volume                     618.702(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    7934
_cell_measurement_theta_min      1.9890
_cell_measurement_theta_max      30.9470

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_F_000             313
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    1.313
_shelx_estimated_absorpt_T_min   0.724
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_T_min  0.88558
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.869
_oxdiff_exptl_absorpt_empirical_full_max 1.198
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.4566
_diffrn_reflns_number            11394
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.996
_diffrn_reflns_theta_max         31.032
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6794
_reflns_number_gt                6514
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.900
_reflns_Friedel_fraction_full    0.993

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+0.3209P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.343(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6794
_refine_ls_number_parameters     360
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.79418(6) 0.26180(6) 0.18283(5) 0.01035(8) Uani 1 1 d . . . . .
S1 S 0.83615(10) -0.06686(9) 0.26414(8) 0.01782(15) Uani 1 1 d . . . . .
S2 S 1.12413(9) 0.19652(9) 0.11441(8) 0.01678(15) Uani 1 1 d . . . . .
N1 N 0.5147(4) 0.0072(4) 0.3684(3) 0.0163(5) Uani 1 1 d D . . . .
H1 H 0.422(4) -0.021(5) 0.412(4) 0.032(12) Uiso 1 1 d D . . . .
N2 N 0.5299(3) 0.1694(3) 0.3006(2) 0.0138(5) Uani 1 1 d . . . . .
N3 N 0.5915(3) 0.4792(3) 0.1804(2) 0.0111(4) Uani 1 1 d . . . . .
N4 N 0.9025(3) 0.5141(3) 0.0595(2) 0.0132(4) Uani 1 1 d . . . . .
N5 N 1.0671(3) 0.5176(4) -0.0034(3) 0.0152(5) Uani 1 1 d D . . . .
H5 H 1.102(5) 0.600(4) -0.055(3) 0.016(9) Uiso 1 1 d D . . . .
N6 N 0.6190(4) -0.2625(4) 0.4270(3) 0.0248(6) Uani 1 1 d . . . . .
H6A H 0.531(6) -0.283(6) 0.479(5) 0.030 Uiso 1 1 d . U . . .
H6B H 0.706(6) -0.324(6) 0.423(5) 0.030 Uiso 1 1 d . U . . .
N7 N 1.3329(4) 0.3978(4) -0.0501(3) 0.0232(6) Uani 1 1 d D . . . .
H7A H 1.352(6) 0.487(4) -0.097(4) 0.028 Uiso 1 1 d D U . . .
H7B H 1.412(5) 0.326(5) -0.032(4) 0.028 Uiso 1 1 d D U . . .
C1 C 0.6466(4) -0.1087(4) 0.3592(3) 0.0165(6) Uani 1 1 d . . . . .
C2 C 1.1775(4) 0.3796(4) 0.0151(3) 0.0149(5) Uani 1 1 d . . . . .
C3 C 0.2759(4) 0.2563(5) 0.4408(3) 0.0206(6) Uani 1 1 d . . . . .
H3A H 0.323084 0.182807 0.516254 0.031 Uiso 1 1 calc R U . . .
H3B H 0.176151 0.201867 0.412145 0.031 Uiso 1 1 calc R U . . .
H3C H 0.236396 0.366103 0.465871 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4169(4) 0.2838(4) 0.3309(3) 0.0151(5) Uani 1 1 d . . . . .
C5 C 0.4369(4) 0.4537(4) 0.2512(3) 0.0147(5) Uani 1 1 d . . . . .
C6 C 0.3040(4) 0.5806(4) 0.2468(3) 0.0202(6) Uani 1 1 d . . . . .
H6 H 0.195398 0.561565 0.297560 0.024 Uiso 1 1 calc R U . . .
C7 C 0.3339(4) 0.7343(4) 0.1670(3) 0.0217(7) Uani 1 1 d . . . . .
H7 H 0.244460 0.821676 0.161206 0.026 Uiso 1 1 calc R U . . .
C8 C 0.4943(4) 0.7614(4) 0.0953(3) 0.0202(6) Uani 1 1 d . . . . .
H8 H 0.516441 0.867139 0.040688 0.024 Uiso 1 1 calc R U . . .
C9 C 0.6222(4) 0.6303(4) 0.1051(3) 0.0139(5) Uani 1 1 d . . . . .
C10 C 0.7992(4) 0.6458(4) 0.0346(3) 0.0146(5) Uani 1 1 d . . . . .
C11 C 0.8472(5) 0.8027(4) -0.0594(3) 0.0233(7) Uani 1 1 d . . . . .
H11A H 0.876842 0.772796 -0.146735 0.035 Uiso 1 1 calc R U . . .
H11B H 0.948995 0.853199 -0.030017 0.035 Uiso 1 1 calc R U . . .
H11C H 0.747274 0.884833 -0.062929 0.035 Uiso 1 1 calc R U . . .
Fe1 Fe 0.79750(5) 0.26387(5) 0.68361(4) 0.01107(8) Uani 1 1 d . . . . .
C12 C 0.8226(4) 0.2974(4) 0.4943(3) 0.0136(6) Uani 1 1 d . . . . .
N12 N 0.8403(3) 0.3206(4) 0.3818(3) 0.0172(5) Uani 1 1 d . . . . .
C13 C 0.7405(4) 0.2505(4) 0.8701(3) 0.0133(5) Uani 1 1 d . . . . .
N13 N 0.7120(3) 0.2343(3) 0.9820(3) 0.0152(5) Uani 1 1 d . . . . .
C14 C 0.6386(4) 0.0786(4) 0.6868(3) 0.0170(6) Uani 1 1 d . . . . .
N14 N 0.5392(4) -0.0275(4) 0.6947(3) 0.0278(7) Uani 1 1 d . . . . .
C15 C 0.9192(4) 0.4745(4) 0.6736(3) 0.0167(6) Uani 1 1 d . . . . .
N15 N 0.9982(4) 0.5975(4) 0.6606(3) 0.0282(7) Uani 1 1 d . . . . .
C16 C 0.5861(4) 0.4071(4) 0.6602(3) 0.0156(6) Uani 1 1 d . . . . .
N16 N 0.4612(4) 0.4919(4) 0.6408(3) 0.0227(6) Uani 1 1 d . . . . .
N17 N 0.9802(4) 0.1444(4) 0.7059(3) 0.0184(6) Uani 1 1 d . . . . .
O1 O 1.1083(4) 0.0702(4) 0.7255(3) 0.0413(8) Uani 1 1 d . . . . .
O1S O 0.1793(4) -0.1462(4) 0.4713(3) 0.0350(6) Uani 1 1 d D . . . .
H1S1 H 0.136(7) -0.214(6) 0.535(4) 0.052 Uiso 1 1 d D U . . .
H1S2 H 0.101(6) -0.120(7) 0.417(4) 0.052 Uiso 1 1 d D U . . .
O2S O 1.2790(3) 0.7331(3) -0.1935(2) 0.0255(5) Uani 1 1 d D . . . .
H2S1 H 1.355(5) 0.808(5) -0.220(4) 0.038 Uiso 1 1 d D U . . .
H2S2 H 1.265(6) 0.702(6) -0.267(4) 0.038 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N12 2.244(3) . ?
Mn1 N3 2.265(2) . ?
Mn1 N13 2.267(3) 1_554 ?
Mn1 N4 2.348(2) . ?
Mn1 N2 2.356(2) . ?
Mn1 S2 2.6108(9) . ?
Mn1 S1 2.6309(9) . ?
S1 C1 1.698(3) . ?
S2 C2 1.690(3) . ?
N1 C1 1.342(4) . ?
N1 N2 1.373(4) . ?
N1 H1 0.83(3) . ?
N2 C4 1.285(4) . ?
N3 C5 1.344(4) . ?
N3 C9 1.345(4) . ?
N4 C10 1.287(4) . ?
N4 N5 1.367(3) . ?
N5 C2 1.352(4) . ?
N5 H5 0.82(3) . ?
N6 C1 1.328(4) . ?
N6 H6A 0.83(5) . ?
N6 H6B 0.81(5) . ?
N7 C2 1.319(4) . ?
N7 H7A 0.81(3) . ?
N7 H7B 0.82(3) . ?
C3 C4 1.500(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.476(4) . ?
C5 C6 1.395(4) . ?
C6 C7 1.380(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.483(4) . ?
C10 C11 1.496(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Fe1 N17 1.659(3) . ?
Fe1 C12 1.933(3) . ?
Fe1 C13 1.935(3) . ?
Fe1 C15 1.938(3) . ?
Fe1 C16 1.939(3) . ?
Fe1 C14 1.946(3) . ?
C12 N12 1.150(4) . ?
C13 N13 1.150(4) . ?
C14 N14 1.149(4) . ?
C15 N15 1.157(4) . ?
C16 N16 1.154(4) . ?
N17 O1 1.133(4) . ?
O1S H1S1 0.84(3) . ?
O1S H1S2 0.85(3) . ?
O2S H2S1 0.85(3) . ?
O2S H2S2 0.86(3) . ?

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
N12 Mn1 N3 83.96(9) . . ?
N12 Mn1 N13 170.80(10) . 1_554 ?
N3 Mn1 N13 86.87(9) . 1_554 ?
N12 Mn1 N4 97.50(10) . . ?
N3 Mn1 N4 68.52(9) . . ?
N13 Mn1 N4 79.81(9) 1_554 . ?
N12 Mn1 N2 79.46(9) . . ?
N3 Mn1 N2 69.18(9) . . ?
N13 Mn1 N2 96.53(9) 1_554 . ?
N4 Mn1 N2 137.67(9) . . ?
N12 Mn1 S2 96.06(7) . . ?
N3 Mn1 S2 141.76(7) . . ?
N13 Mn1 S2 91.63(7) 1_554 . ?
N4 Mn1 S2 73.61(6) . . ?
N2 Mn1 S2 148.60(7) . . ?
N12 Mn1 S1 91.37(8) . . ?
N3 Mn1 S1 141.97(7) . . ?
N13 Mn1 S1 95.36(7) 1_554 . ?
N4 Mn1 S1 149.27(6) . . ?
N2 Mn1 S1 72.86(6) . . ?
S2 Mn1 S1 76.23(3) . . ?
C1 S1 Mn1 101.34(11) . . ?
C2 S2 Mn1 101.09(10) . . ?
C1 N1 N2 120.2(3) . . ?
C1 N1 H1 120(3) . . ?
N2 N1 H1 120(3) . . ?
C4 N2 N1 117.8(3) . . ?
C4 N2 Mn1 117.6(2) . . ?
N1 N2 Mn1 121.88(19) . . ?
C5 N3 C9 120.1(2) . . ?
C5 N3 Mn1 119.31(19) . . ?
C9 N3 Mn1 120.53(19) . . ?
C10 N4 N5 118.0(2) . . ?
C10 N4 Mn1 120.2(2) . . ?
N5 N4 Mn1 121.10(18) . . ?
C2 N5 N4 120.2(3) . . ?
C2 N5 H5 117(3) . . ?
N4 N5 H5 123(3) . . ?
C1 N6 H6A 122(3) . . ?
C1 N6 H6B 111(3) . . ?
H6A N6 H6B 125(4) . . ?
C2 N7 H7A 118(3) . . ?
C2 N7 H7B 119(3) . . ?
H7A N7 H7B 122(4) . . ?
N6 C1 N1 115.8(3) . . ?
N6 C1 S1 121.0(3) . . ?
N1 C1 S1 123.1(2) . . ?
N7 C2 N5 114.9(3) . . ?
N7 C2 S2 121.7(2) . . ?
N5 C2 S2 123.4(2) . . ?
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 C5 115.0(3) . . ?
N2 C4 C3 124.8(3) . . ?
C5 C4 C3 120.1(3) . . ?
N3 C5 C6 121.4(3) . . ?
N3 C5 C4 115.8(2) . . ?
C6 C5 C4 122.8(3) . . ?
C7 C6 C5 118.5(3) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 118.5(3) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
N3 C9 C8 121.3(3) . . ?
N3 C9 C10 115.5(2) . . ?
C8 C9 C10 123.2(3) . . ?
N4 C10 C9 114.6(3) . . ?
N4 C10 C11 124.2(3) . . ?
C9 C10 C11 121.2(3) . . ?
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 . . ?
N17 Fe1 C12 95.92(13) . . ?
N17 Fe1 C13 92.54(13) . . ?
C12 Fe1 C13 171.53(13) . . ?
N17 Fe1 C15 93.20(14) . . ?
C12 Fe1 C15 87.27(13) . . ?
C13 Fe1 C15 92.34(13) . . ?
N17 Fe1 C16 178.62(17) . . ?
C12 Fe1 C16 84.87(13) . . ?
C13 Fe1 C16 86.67(13) . . ?
C15 Fe1 C16 85.71(14) . . ?
N17 Fe1 C14 96.98(14) . . ?
C12 Fe1 C14 91.02(13) . . ?
C13 Fe1 C14 87.88(13) . . ?
C15 Fe1 C14 169.80(14) . . ?
C16 Fe1 C14 84.13(13) . . ?
N12 C12 Fe1 178.3(3) . . ?
C12 N12 Mn1 153.2(3) . . ?
N13 C13 Fe1 176.3(3) . . ?
C13 N13 Mn1 150.2(2) . 1_556 ?
N14 C14 Fe1 176.0(3) . . ?
N15 C15 Fe1 175.6(3) . . ?
N16 C16 Fe1 177.2(3) . . ?
O1 N17 Fe1 175.7(3) . . ?
H1S1 O1S H1S2 108(4) . . ?
H2S1 O2S H2S2 98(4) . . ?

_refine_diff_density_max         0.583
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.067

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4_150K
_database_code_depnum_ccdc_archive 'CCDC 2044711'
loop_
_audit_author_name
_audit_author_address
'Lika Zorina'
;Institute of Solid State Physics RAS
Russia
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H30 Cl2 Fe Mn2 N20 O S4'
_chemical_formula_sum            'C27 H30 Cl2 Fe Mn2 N20 O S4'
_chemical_formula_weight         1015.58

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.18880(10)
_cell_length_b                   15.3535(3)
_cell_length_c                   18.0040(4)
_cell_angle_alpha                111.855(2)
_cell_angle_beta                 100.356(2)
_cell_angle_gamma                91.2400(10)
_cell_volume                     2056.93(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    12356
_cell_measurement_theta_min      2.5260
_cell_measurement_theta_max      30.8350

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_F_000             1028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.339
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_T_min  0.85942
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.866
_oxdiff_exptl_absorpt_empirical_full_max 1.175
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.4566
_diffrn_reflns_number            18950
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.498
_diffrn_reflns_theta_max         31.219
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             18950
_reflns_number_gt                13952
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          
;
 Refined as a 2-component twin using HKLF5 reflection file. 
 Twin fraction was refined to 0.2052(5).
;
_twin_special_details            
;
Component 2 rotated by -179.5543° 
 around [0.93 -0.04 -0.37] (reciprocal) or [1.00 -0.00 -0.00] (direct)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+1.9941P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18950
_refine_ls_number_parameters     555
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

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 1.06480(5) 0.46178(3) 0.29520(3) 0.01343(10) Uani 1 1 d . . . . .
Cl1 Cl 1.22074(9) 0.60315(5) 0.41905(4) 0.01627(15) Uani 1 1 d . . . . .
S1 S 1.33315(10) 0.40852(6) 0.23330(5) 0.02019(17) Uani 1 1 d . . . . .
S2 S 1.15844(10) 0.33017(6) 0.35131(5) 0.01916(16) Uani 1 1 d . . . . .
C1 C 1.3269(4) 0.4634(2) 0.1677(2) 0.0191(6) Uani 1 1 d . . . . .
C4 C 0.9830(4) 0.5972(2) 0.1965(2) 0.0189(6) Uani 1 1 d . . . . .
C3 C 0.9829(5) 0.6451(3) 0.1380(3) 0.0316(9) Uani 1 1 d . . . . .
H3A H 1.089882 0.682887 0.151319 0.047 Uiso 1 1 calc R U . . .
H3B H 0.892302 0.686218 0.142052 0.047 Uiso 1 1 calc R U . . .
H3C H 0.966518 0.597610 0.082202 0.047 Uiso 1 1 calc R U . . .
C5 C 0.8504(4) 0.6093(2) 0.2450(2) 0.0170(6) Uani 1 1 d . . . . .
C6 C 0.7273(4) 0.6700(2) 0.2427(2) 0.0229(7) Uani 1 1 d . . . . .
H6 H 0.727646 0.708012 0.211428 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6041(4) 0.6734(2) 0.2872(2) 0.0239(7) Uani 1 1 d . . . . .
H7 H 0.518250 0.713826 0.286363 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6060(4) 0.6187(2) 0.3323(2) 0.0197(6) Uani 1 1 d . . . . .
H8 H 0.521328 0.620028 0.362399 0.024 Uiso 1 1 calc R U . . .
C9 C 0.7355(4) 0.5605(2) 0.33330(19) 0.0154(6) Uani 1 1 d . . . . .
C10 C 0.7502(4) 0.4999(2) 0.38118(19) 0.0152(6) Uani 1 1 d . . . . .
C11 C 0.6215(4) 0.4944(3) 0.4297(2) 0.0218(7) Uani 1 1 d . . . . .
H11A H 0.594130 0.428464 0.420985 0.033 Uiso 1 1 calc R U . . .
H11B H 0.520696 0.520502 0.411789 0.033 Uiso 1 1 calc R U . . .
H11C H 0.665933 0.530789 0.487878 0.033 Uiso 1 1 calc R U . . .
C2 C 1.0337(4) 0.3453(2) 0.41959(19) 0.0154(6) Uani 1 1 d . . . . .
N1 N 1.2133(3) 0.5246(2) 0.16166(18) 0.0208(6) Uani 1 1 d D . . . .
H1 H 1.215(5) 0.551(3) 0.130(2) 0.025 Uiso 1 1 d D U . . .
N2 N 1.0914(3) 0.54088(19) 0.20704(17) 0.0172(5) Uani 1 1 d . . . . .
N3 N 0.8545(3) 0.55662(18) 0.29004(16) 0.0154(5) Uani 1 1 d . . . . .
N4 N 0.8818(3) 0.45477(17) 0.37905(16) 0.0142(5) Uani 1 1 d . . . . .
N5 N 0.9078(3) 0.40113(19) 0.42529(17) 0.0160(5) Uani 1 1 d D . . . .
H5 H 0.851(4) 0.410(3) 0.4586(19) 0.019 Uiso 1 1 d D U . . .
N6 N 1.4358(4) 0.4522(2) 0.1196(2) 0.0292(7) Uani 1 1 d D . . . .
H6A H 1.434(5) 0.475(3) 0.086(2) 0.035 Uiso 1 1 d D U . . .
H6B H 1.486(5) 0.407(2) 0.114(3) 0.035 Uiso 1 1 d D U . . .
N7 N 1.0542(4) 0.3021(2) 0.47180(18) 0.0193(6) Uani 1 1 d . . . . .
H7A H 0.989(5) 0.307(3) 0.505(2) 0.023 Uiso 1 1 d . U . . .
H7B H 1.115(5) 0.257(3) 0.464(2) 0.023 Uiso 1 1 d . U . . .
Mn2 Mn 0.73217(5) 0.03726(3) -0.29302(3) 0.01352(10) Uani 1 1 d . . . . .
Cl2 Cl 0.78270(9) -0.10084(5) -0.42011(5) 0.01620(15) Uani 1 1 d . . . . .
S3 S 1.05567(10) 0.09625(6) -0.23572(5) 0.02052(17) Uani 1 1 d . . . . .
S4 S 0.77683(10) 0.17267(6) -0.34593(5) 0.01988(17) Uani 1 1 d . . . . .
C21 C 1.1033(4) 0.0422(2) -0.1696(2) 0.0187(6) Uani 1 1 d . . . . .
C24 C 0.7393(4) -0.1002(2) -0.19665(19) 0.0163(6) Uani 1 1 d . . . . .
C23 C 0.7971(4) -0.1538(2) -0.1439(2) 0.0215(7) Uani 1 1 d . . . . .
H23A H 0.900388 -0.181046 -0.157085 0.032 Uiso 1 1 calc R U . . .
H23B H 0.711093 -0.204425 -0.153729 0.032 Uiso 1 1 calc R U . . .
H23C H 0.817672 -0.111019 -0.086288 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5636(4) -0.1131(2) -0.24093(19) 0.0160(6) Uani 1 1 d . . . . .
C26 C 0.4405(4) -0.1711(2) -0.2326(2) 0.0224(7) Uani 1 1 d . . . . .
H26 H 0.466764 -0.206671 -0.199379 0.027 Uiso 1 1 calc R U . . .
C27 C 0.2784(4) -0.1753(2) -0.2742(2) 0.0234(7) Uani 1 1 d . . . . .
H27 H 0.192015 -0.214070 -0.269516 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2425(4) -0.1235(2) -0.3223(2) 0.0208(7) Uani 1 1 d . . . . .
H28 H 0.131834 -0.125868 -0.350764 0.025 Uiso 1 1 calc R U . . .
C29 C 0.3720(4) -0.0677(2) -0.32835(19) 0.0154(6) Uani 1 1 d . . . . .
C30 C 0.3471(4) -0.0099(2) -0.37945(19) 0.0168(6) Uani 1 1 d . . . . .
C31 C 0.1805(4) -0.0117(3) -0.4309(2) 0.0241(7) Uani 1 1 d . . . . .
H31A H 0.151670 0.052946 -0.419624 0.036 Uiso 1 1 calc R U . . .
H31B H 0.095669 -0.046677 -0.417894 0.036 Uiso 1 1 calc R U . . .
H31C H 0.185036 -0.042718 -0.488808 0.036 Uiso 1 1 calc R U . . .
C22 C 0.5983(4) 0.1527(2) -0.41596(19) 0.0154(6) Uani 1 1 d . . . . .
N11 N 0.9966(3) -0.02169(19) -0.16328(17) 0.0180(6) Uani 1 1 d . . . . .
H11 H 1.024(4) -0.044(3) -0.128(2) 0.022 Uiso 1 1 d . U . . .
N12 N 0.8348(3) -0.03885(18) -0.20596(16) 0.0164(5) Uani 1 1 d . . . . .
N13 N 0.5288(3) -0.06285(18) -0.28793(16) 0.0150(5) Uani 1 1 d . . . . .
N14 N 0.4793(3) 0.04035(18) -0.37509(16) 0.0148(5) Uani 1 1 d . . . . .
N15 N 0.4670(3) 0.09270(18) -0.42291(16) 0.0150(5) Uani 1 1 d D . . . .
H15 H 0.385(3) 0.085(2) -0.4571(19) 0.018 Uiso 1 1 d D U . . .
N16 N 1.2527(4) 0.0569(2) -0.1211(2) 0.0296(7) Uani 1 1 d D . . . .
H16A H 1.275(5) 0.033(3) -0.087(3) 0.035 Uiso 1 1 d . U . . .
H16B H 1.318(4) 0.099(2) -0.120(3) 0.035 Uiso 1 1 d D U . . .
N17 N 0.5760(4) 0.1953(2) -0.46830(19) 0.0201(6) Uani 1 1 d . . . . .
H17A H 0.488(5) 0.187(3) -0.502(3) 0.024 Uiso 1 1 d . U . . .
H17B H 0.642(5) 0.242(3) -0.458(2) 0.024 Uiso 1 1 d . U . . .
Fe1 Fe 0.78807(5) 0.24736(3) 0.00259(3) 0.01517(10) Uani 1 1 d . . . . .
C41 C 0.8493(4) 0.3132(2) 0.1196(2) 0.0187(6) Uani 1 1 d . . . . .
C43 C 0.7308(4) 0.3649(2) -0.0088(2) 0.0192(6) Uani 1 1 d . . . . .
C42 C 0.6958(4) 0.1812(2) -0.1127(2) 0.0181(6) Uani 1 1 d . . . . .
C44 C 0.8020(4) 0.1276(2) 0.0145(2) 0.0199(6) Uani 1 1 d . . . . .
C45 C 0.5658(4) 0.2341(2) 0.0217(2) 0.0195(6) Uani 1 1 d . . . . .
N21 N 0.8941(3) 0.3546(2) 0.18817(18) 0.0223(6) Uani 1 1 d . . . . .
N23 N 0.6997(4) 0.4329(2) -0.0186(2) 0.0311(7) Uani 1 1 d . . . . .
N22 N 0.6532(4) 0.1409(2) -0.18125(18) 0.0239(6) Uani 1 1 d . . . . .
N24 N 0.8091(4) 0.0572(2) 0.02304(19) 0.0298(7) Uani 1 1 d . . . . .
N25 N 0.4377(4) 0.2253(2) 0.0366(2) 0.0305(7) Uani 1 1 d . . . . .
N26 N 0.9837(3) 0.2574(2) -0.00779(18) 0.0234(6) Uani 1 1 d . . . . .
O1 O 1.1198(3) 0.2652(3) -0.0123(2) 0.0498(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N21 2.224(3) . ?
Mn1 N3 2.290(2) . ?
Mn1 N4 2.337(3) . ?
Mn1 N2 2.364(3) . ?
Mn1 Cl1 2.5626(9) . ?
Mn1 S2 2.6458(9) . ?
Mn1 S1 2.6494(9) . ?
S1 C1 1.682(3) . ?
S2 C2 1.691(3) . ?
C1 N6 1.323(4) . ?
C1 N1 1.355(4) . ?
C4 N2 1.291(4) . ?
C4 C5 1.485(4) . ?
C4 C3 1.492(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 N3 1.339(4) . ?
C5 C6 1.393(4) . ?
C6 C7 1.387(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.367(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(4) . ?
C8 H8 0.9500 . ?
C9 N3 1.342(4) . ?
C9 C10 1.478(4) . ?
C10 N4 1.293(4) . ?
C10 C11 1.503(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C2 N7 1.329(4) . ?
C2 N5 1.348(4) . ?
N1 N2 1.371(4) . ?
N1 H1 0.81(2) . ?
N4 N5 1.368(4) . ?
N5 H5 0.80(2) . ?
N6 H6A 0.80(2) . ?
N6 H6B 0.80(2) . ?
N7 H7A 0.85(4) . ?
N7 H7B 0.84(4) . ?
Mn2 N22 2.264(3) . ?
Mn2 N13 2.279(2) . ?
Mn2 N14 2.330(2) . ?
Mn2 N12 2.337(3) . ?
Mn2 Cl2 2.5824(9) . ?
Mn2 S4 2.6325(9) . ?
Mn2 S3 2.6683(9) . ?
S3 C21 1.685(3) . ?
S4 C22 1.689(3) . ?
C21 N16 1.330(4) . ?
C21 N11 1.349(4) . ?
C24 N12 1.288(4) . ?
C24 C25 1.484(4) . ?
C24 C23 1.497(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 N13 1.342(4) . ?
C25 C26 1.396(4) . ?
C26 C27 1.389(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(4) . ?
C28 H28 0.9500 . ?
C29 N13 1.344(4) . ?
C29 C30 1.491(4) . ?
C30 N14 1.289(4) . ?
C30 C31 1.499(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C22 N17 1.323(4) . ?
C22 N15 1.358(4) . ?
N11 N12 1.373(4) . ?
N11 H11 0.83(4) . ?
N14 N15 1.373(3) . ?
N15 H15 0.80(2) . ?
N16 H16A 0.82(4) . ?
N16 H16B 0.82(2) . ?
N17 H17A 0.82(4) . ?
N17 H17B 0.84(4) . ?
Fe1 N26 1.656(3) . ?
Fe1 C41 1.930(3) . ?
Fe1 C44 1.932(3) . ?
Fe1 C45 1.932(3) . ?
Fe1 C42 1.935(3) . ?
Fe1 C43 1.949(3) . ?
C41 N21 1.142(4) . ?
C43 N23 1.148(4) . ?
C42 N22 1.139(4) . ?
C44 N24 1.148(4) . ?
C45 N25 1.146(4) . ?
N26 O1 1.139(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
N21 Mn1 N3 83.92(10) . . ?
N21 Mn1 N4 89.84(10) . . ?
N3 Mn1 N4 68.67(9) . . ?
N21 Mn1 N2 85.92(10) . . ?
N3 Mn1 N2 68.40(9) . . ?
N4 Mn1 N2 137.07(9) . . ?
N21 Mn1 Cl1 170.25(8) . . ?
N3 Mn1 Cl1 86.36(7) . . ?
N4 Mn1 Cl1 86.02(7) . . ?
N2 Mn1 Cl1 91.11(7) . . ?
N21 Mn1 S2 90.36(8) . . ?
N3 Mn1 S2 141.59(7) . . ?
N4 Mn1 S2 73.37(6) . . ?
N2 Mn1 S2 149.19(7) . . ?
Cl1 Mn1 S2 96.88(3) . . ?
N21 Mn1 S1 93.05(8) . . ?
N3 Mn1 S1 140.81(7) . . ?
N4 Mn1 S1 150.51(7) . . ?
N2 Mn1 S1 72.42(7) . . ?
Cl1 Mn1 S1 94.90(3) . . ?
S2 Mn1 S1 77.27(3) . . ?
C1 S1 Mn1 101.91(11) . . ?
C2 S2 Mn1 100.20(11) . . ?
N6 C1 N1 114.7(3) . . ?
N6 C1 S1 122.4(3) . . ?
N1 C1 S1 122.8(2) . . ?
N2 C4 C5 115.2(3) . . ?
N2 C4 C3 123.9(3) . . ?
C5 C4 C3 120.8(3) . . ?
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 . . ?
N3 C5 C6 121.9(3) . . ?
N3 C5 C4 115.7(3) . . ?
C6 C5 C4 122.4(3) . . ?
C7 C6 C5 118.2(3) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 118.7(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N3 C9 C8 121.3(3) . . ?
N3 C9 C10 115.8(3) . . ?
C8 C9 C10 122.9(3) . . ?
N4 C10 C9 115.0(3) . . ?
N4 C10 C11 123.7(3) . . ?
C9 C10 C11 121.3(3) . . ?
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 . . ?
N7 C2 N5 115.4(3) . . ?
N7 C2 S2 121.4(2) . . ?
N5 C2 S2 123.2(2) . . ?
C1 N1 N2 120.4(3) . . ?
C1 N1 H1 120(3) . . ?
N2 N1 H1 119(3) . . ?
C4 N2 N1 117.7(3) . . ?
C4 N2 Mn1 120.1(2) . . ?
N1 N2 Mn1 122.14(19) . . ?
C5 N3 C9 119.6(3) . . ?
C5 N3 Mn1 120.5(2) . . ?
C9 N3 Mn1 119.8(2) . . ?
C10 N4 N5 118.2(3) . . ?
C10 N4 Mn1 120.5(2) . . ?
N5 N4 Mn1 121.32(18) . . ?
C2 N5 N4 120.9(3) . . ?
C2 N5 H5 123(3) . . ?
N4 N5 H5 116(3) . . ?
C1 N6 H6A 125(3) . . ?
C1 N6 H6B 115(3) . . ?
H6A N6 H6B 117(4) . . ?
C2 N7 H7A 122(3) . . ?
C2 N7 H7B 119(3) . . ?
H7A N7 H7B 116(4) . . ?
N22 Mn2 N13 83.74(10) . . ?
N22 Mn2 N14 90.77(10) . . ?
N13 Mn2 N14 68.84(9) . . ?
N22 Mn2 N12 84.22(10) . . ?
N13 Mn2 N12 68.88(9) . . ?
N14 Mn2 N12 137.72(9) . . ?
N22 Mn2 Cl2 170.14(8) . . ?
N13 Mn2 Cl2 86.40(7) . . ?
N14 Mn2 Cl2 85.61(7) . . ?
N12 Mn2 Cl2 92.29(7) . . ?
N22 Mn2 S4 90.64(8) . . ?
N13 Mn2 S4 141.77(7) . . ?
N14 Mn2 S4 73.47(6) . . ?
N12 Mn2 S4 148.23(7) . . ?
Cl2 Mn2 S4 97.09(3) . . ?
N22 Mn2 S3 93.82(8) . . ?
N13 Mn2 S3 141.57(7) . . ?
N14 Mn2 S3 149.57(7) . . ?
N12 Mn2 S3 72.71(6) . . ?
Cl2 Mn2 S3 93.93(3) . . ?
S4 Mn2 S3 76.41(3) . . ?
C21 S3 Mn2 100.60(11) . . ?
C22 S4 Mn2 100.34(11) . . ?
N16 C21 N11 114.3(3) . . ?
N16 C21 S3 122.3(3) . . ?
N11 C21 S3 123.4(2) . . ?
N12 C24 C25 115.0(3) . . ?
N12 C24 C23 123.5(3) . . ?
C25 C24 C23 121.5(3) . . ?
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 . . ?
N13 C25 C26 121.8(3) . . ?
N13 C25 C24 115.6(3) . . ?
C26 C25 C24 122.6(3) . . ?
C27 C26 C25 118.0(3) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 118.6(3) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
N13 C29 C28 121.5(3) . . ?
N13 C29 C30 115.6(3) . . ?
C28 C29 C30 122.9(3) . . ?
N14 C30 C29 114.4(3) . . ?
N14 C30 C31 124.1(3) . . ?
C29 C30 C31 121.5(3) . . ?
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 . . ?
N17 C22 N15 114.9(3) . . ?
N17 C22 S4 122.0(2) . . ?
N15 C22 S4 123.1(2) . . ?
C21 N11 N12 120.2(3) . . ?
C21 N11 H11 120(3) . . ?
N12 N11 H11 119(3) . . ?
C24 N12 N11 117.0(3) . . ?
C24 N12 Mn2 120.4(2) . . ?
N11 N12 Mn2 122.63(19) . . ?
C29 N13 C25 119.9(3) . . ?
C29 N13 Mn2 120.0(2) . . ?
C25 N13 Mn2 120.01(19) . . ?
C30 N14 N15 117.5(3) . . ?
C30 N14 Mn2 121.0(2) . . ?
N15 N14 Mn2 121.38(18) . . ?
C22 N15 N14 120.1(2) . . ?
C22 N15 H15 120(3) . . ?
N14 N15 H15 120(3) . . ?
C21 N16 H16A 123(3) . . ?
C21 N16 H16B 117(3) . . ?
H16A N16 H16B 119(4) . . ?
C22 N17 H17A 122(3) . . ?
C22 N17 H17B 118(3) . . ?
H17A N17 H17B 118(4) . . ?
N26 Fe1 C41 92.00(14) . . ?
N26 Fe1 C44 94.96(14) . . ?
C41 Fe1 C44 90.54(13) . . ?
N26 Fe1 C45 175.95(14) . . ?
C41 Fe1 C45 84.83(13) . . ?
C44 Fe1 C45 82.57(14) . . ?
N26 Fe1 C42 95.75(14) . . ?
C41 Fe1 C42 172.22(13) . . ?
C44 Fe1 C42 89.36(13) . . ?
C45 Fe1 C42 87.45(13) . . ?
N26 Fe1 C43 95.58(13) . . ?
C41 Fe1 C43 89.92(14) . . ?
C44 Fe1 C43 169.43(13) . . ?
C45 Fe1 C43 86.95(13) . . ?
C42 Fe1 C43 88.76(13) . . ?
N21 C41 Fe1 175.8(3) . . ?
N23 C43 Fe1 177.0(3) . . ?
N22 C42 Fe1 174.9(3) . . ?
N24 C44 Fe1 178.5(3) . . ?
N25 C45 Fe1 176.3(3) . . ?
C41 N21 Mn1 152.6(3) . . ?
C42 N22 Mn2 143.2(3) . . ?
O1 N26 Fe1 177.8(3) . . ?

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.114

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3_150K
_database_code_depnum_ccdc_archive 'CCDC 2044710'
loop_
_audit_author_name
_audit_author_address
'Lika Zorina'
;Institute of Solid State Physics RAS
Russia
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   10.20025(11)
_cell_length_b                   29.0606(3)
_cell_length_c                   17.5583(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.4747(12)
_cell_angle_gamma                90
_cell_volume                     4991.04(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    16176
_cell_measurement_theta_min      1.8540
_cell_measurement_theta_max      30.3890

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             2456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.297
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_T_min  0.90843
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_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
;
_diffrn_ambient_temperature      150(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.4566
_diffrn_reflns_number            30654
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.851
_diffrn_reflns_theta_max         30.557
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             13659
_reflns_number_gt                12005
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+3.3851P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13659
_refine_ls_number_parameters     692
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_refine_diff_density_max         0.786
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.061

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6_150K
_database_code_depnum_ccdc_archive 'CCDC 2044713'
loop_
_audit_author_name
_audit_author_address
'Lika Zorina'
;Institute of Solid State Physics RAS
Russia
;
_audit_update_record             
;
2020-11-16 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H15 Fe Mn N13 O S2, C2 H6 O'
_chemical_formula_sum            'C18 H21 Fe Mn N13 O2 S2'
_chemical_formula_weight         626.39

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.98926(13)
_cell_length_b                   15.42554(14)
_cell_length_c                   16.6133(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.9522(13)
_cell_angle_gamma                90
_cell_volume                     2663.54(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    11236
_cell_measurement_theta_min      1.8410
_cell_measurement_theta_max      31.0810

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             1276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.219
_shelx_estimated_absorpt_T_min   0.767
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_T_min  0.95670
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.900
_oxdiff_exptl_absorpt_empirical_full_max 1.060
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_detector_area_resol_mean 10.4566
_diffrn_reflns_number            16450
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0120
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.850
_diffrn_reflns_theta_max         31.113
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             7503
_reflns_number_gt                6799
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²+1.2933P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7503
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0562
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.21689(2) 0.12183(2) 0.20058(2) 0.01099(4) Uani 1 1 d . . . . .
S1 S 0.27427(3) 0.10513(2) 0.05533(2) 0.01957(6) Uani 1 1 d . . . . .
S2 S 0.02666(3) 0.02088(2) 0.11448(2) 0.01589(6) Uani 1 1 d . . . . .
N1 N 0.48791(10) 0.17434(7) 0.16507(6) 0.01675(19) Uani 1 1 d . . . . .
H1 H 0.5589(15) 0.1963(10) 0.1730(10) 0.020 Uiso 1 1 d . U . . .
N2 N 0.42231(9) 0.18634(6) 0.22135(6) 0.01388(17) Uani 1 1 d . . . . .
N3 N 0.29199(9) 0.19456(6) 0.32776(6) 0.01300(17) Uani 1 1 d . . . . .
N4 N 0.06860(9) 0.11532(6) 0.27742(6) 0.01309(17) Uani 1 1 d . . . . .
N5 N -0.04550(9) 0.07205(7) 0.24671(6) 0.01613(19) Uani 1 1 d . . . . .
H5 H -0.1002(15) 0.0750(10) 0.2722(10) 0.019 Uiso 1 1 d . U . . .
N6 N 0.50356(11) 0.13313(9) 0.03883(7) 0.0251(2) Uani 1 1 d . . . . .
H6A H 0.5768(18) 0.1521(11) 0.0565(11) 0.030 Uiso 1 1 d . U . . .
H6B H 0.4728(17) 0.1206(11) -0.0119(12) 0.030 Uiso 1 1 d . U . . .
N7 N -0.19180(11) -0.00529(8) 0.14402(8) 0.0245(2) Uani 1 1 d . . . . .
H7A H -0.2398(17) -0.0032(11) 0.1734(11) 0.029 Uiso 1 1 d . U . . .
H7B H -0.2130(16) -0.0304(11) 0.0964(11) 0.029 Uiso 1 1 d . U . . .
C1 C 0.42874(11) 0.13911(8) 0.08744(7) 0.0163(2) Uani 1 1 d . . . . .
C2 C -0.07463(11) 0.02996(7) 0.17112(7) 0.0155(2) Uani 1 1 d . . . . .
C3 C 0.61921(12) 0.25511(9) 0.31798(8) 0.0225(2) Uani 1 1 d . . . . .
H3A H 0.672530 0.211035 0.303121 0.034 Uiso 1 1 calc R U . . .
H3B H 0.651158 0.265317 0.379524 0.034 Uiso 1 1 calc R U . . .
H3C H 0.623252 0.309203 0.288008 0.034 Uiso 1 1 calc R U . . .
C4 C 0.48245(11) 0.22415(7) 0.29236(7) 0.0145(2) Uani 1 1 d . . . . .
C5 C 0.40428(11) 0.23745(7) 0.34912(7) 0.0141(2) Uani 1 1 d . . . . .
C6 C 0.44269(12) 0.29349(8) 0.41861(8) 0.0193(2) Uani 1 1 d . . . . .
H6 H 0.523431 0.322220 0.433349 0.023 Uiso 1 1 calc R U . . .
C7 C 0.36114(13) 0.30649(9) 0.46570(8) 0.0226(2) Uani 1 1 d . . . . .
H7 H 0.384068 0.345531 0.512460 0.027 Uiso 1 1 calc R U . . .
C8 C 0.24573(12) 0.26195(8) 0.44389(7) 0.0189(2) Uani 1 1 d . . . . .
H8 H 0.188400 0.269997 0.475480 0.023 Uiso 1 1 calc R U . . .
C9 C 0.21479(11) 0.20532(7) 0.37521(7) 0.0141(2) Uani 1 1 d . . . . .
C10 C 0.09343(11) 0.15488(7) 0.34930(7) 0.0151(2) Uani 1 1 d . . . . .
C11 C 0.00956(13) 0.15296(10) 0.40452(8) 0.0253(3) Uani 1 1 d . . . . .
H11A H -0.059108 0.196073 0.384157 0.038 Uiso 1 1 calc R U . . .
H11B H 0.061325 0.166378 0.463341 0.038 Uiso 1 1 calc R U . . .
H11C H -0.028450 0.095157 0.402202 0.038 Uiso 1 1 calc R U . . .
Fe1 Fe -0.07257(2) 0.39600(2) 0.16245(2) 0.01111(4) Uani 1 1 d . . . . .
C12 C 0.04293(11) 0.30120(7) 0.16372(7) 0.0138(2) Uani 1 1 d . . . . .
N12 N 0.11127(10) 0.24609(6) 0.15999(6) 0.01706(19) Uani 1 1 d . . . . .
C13 C -0.18030(11) 0.48872(8) 0.17882(8) 0.0194(2) Uani 1 1 d . . . . .
N13 N -0.24162(12) 0.54372(8) 0.19225(8) 0.0294(3) Uani 1 1 d . . . . .
C14 C 0.07591(11) 0.46969(7) 0.20601(7) 0.0140(2) Uani 1 1 d . . . . .
N14 N 0.16369(10) 0.51360(6) 0.23382(7) 0.01830(19) Uani 1 1 d . . . . .
C15 C -0.21018(12) 0.31210(9) 0.14541(7) 0.0204(2) Uani 1 1 d . . . . .
N15 N -0.28768(12) 0.25991(9) 0.13822(8) 0.0334(3) Uani 1 1 d . . . . .
C16 C -0.05008(11) 0.37631(8) 0.28223(8) 0.0174(2) Uani 1 1 d . . . . .
N16 N -0.04582(12) 0.36980(8) 0.35186(7) 0.0282(2) Uani 1 1 d . . . . .
N17 N -0.09719(9) 0.41984(6) 0.06059(6) 0.01534(18) Uani 1 1 d . . . . .
O1 O -0.11323(10) 0.43830(7) -0.00815(6) 0.0283(2) Uani 1 1 d . . . . .
C1S C 0.29756(16) 0.36887(11) 0.02931(11) 0.0361(3) Uani 1 1 d . . . . .
H1S1 H 0.311718 0.408940 -0.013350 0.043 Uiso 1 1 calc R U . . .
H1S2 H 0.333333 0.311691 0.021773 0.043 Uiso 1 1 calc R U . . .
C2S C 0.36877(19) 0.40217(12) 0.11644(13) 0.0475(4) Uani 1 1 d . . . . .
H2S1 H 0.331732 0.457723 0.125287 0.071 Uiso 1 1 calc R U . . .
H2S2 H 0.459614 0.410312 0.122094 0.071 Uiso 1 1 calc R U . . .
H2S3 H 0.361620 0.360303 0.159047 0.071 Uiso 1 1 calc R U . . .
O1S O 0.16398(12) 0.36016(9) 0.01372(8) 0.0421(3) Uani 1 1 d . . . . .
H1S H 0.158(2) 0.3160(16) 0.0511(15) 0.063 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N14 2.1836(10) 2_545 ?
Mn1 N12 2.2287(10) . ?
Mn1 N3 2.2960(9) . ?
Mn1 N4 2.3763(10) . ?
Mn1 N2 2.3873(9) . ?
Mn1 S2 2.6265(3) . ?
Mn1 S1 2.6973(3) . ?
S1 C1 1.6890(12) . ?
S2 C2 1.6807(12) . ?
N1 C1 1.3553(15) . ?
N1 N2 1.3660(13) . ?
N1 H1 0.821(16) . ?
N2 C4 1.2893(14) . ?
N3 C5 1.3424(14) . ?
N3 C9 1.3428(14) . ?
N4 C10 1.2889(14) . ?
N4 N5 1.3646(13) . ?
N5 C2 1.3565(15) . ?
N5 H5 0.841(16) . ?
N6 C1 1.3296(15) . ?
N6 H6A 0.817(18) . ?
N6 H6B 0.822(18) . ?
N7 C2 1.3341(15) . ?
N7 H7A 0.827(18) . ?
N7 H7B 0.842(18) . ?
C3 C4 1.5009(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.4816(16) . ?
C5 C6 1.3934(16) . ?
C6 C7 1.3824(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.3831(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.3889(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.4820(15) . ?
C10 C11 1.4970(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
Fe1 N17 1.6657(10) . ?
Fe1 C14 1.9264(11) . ?
Fe1 C13 1.9314(12) . ?
Fe1 C12 1.9320(11) . ?
Fe1 C15 1.9401(12) . ?
Fe1 C16 1.9478(12) . ?
C12 N12 1.1493(15) . ?
C13 N13 1.1495(17) . ?
C14 N14 1.1460(15) . ?
C15 N15 1.1497(17) . ?
C16 N16 1.1468(16) . ?
N17 O1 1.1339(13) . ?
C1S O1S 1.412(2) . ?
C1S C2S 1.495(3) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
O1S H1S 0.94(2) . ?

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
N14 Mn1 N12 167.97(4) 2_545 . ?
N14 Mn1 N3 86.34(4) 2_545 . ?
N12 Mn1 N3 81.63(3) . . ?
N14 Mn1 N4 96.05(4) 2_545 . ?
N12 Mn1 N4 79.53(3) . . ?
N3 Mn1 N4 68.32(3) . . ?
N14 Mn1 N2 81.94(4) 2_545 . ?
N12 Mn1 N2 93.46(4) . . ?
N3 Mn1 N2 67.85(3) . . ?
N4 Mn1 N2 136.16(3) . . ?
N14 Mn1 S2 93.53(3) 2_545 . ?
N12 Mn1 S2 95.79(3) . . ?
N3 Mn1 S2 140.85(3) . . ?
N4 Mn1 S2 72.79(2) . . ?
N2 Mn1 S2 150.91(2) . . ?
N14 Mn1 S1 95.52(3) 2_545 . ?
N12 Mn1 S1 93.53(3) . . ?
N3 Mn1 S1 138.71(3) . . ?
N4 Mn1 S1 151.28(2) . . ?
N2 Mn1 S1 71.60(2) . . ?
S2 Mn1 S1 80.336(10) . . ?
C1 S1 Mn1 101.00(4) . . ?
C2 S2 Mn1 101.56(4) . . ?
C1 N1 N2 120.59(10) . . ?
C1 N1 H1 117.1(11) . . ?
N2 N1 H1 121.3(11) . . ?
C4 N2 N1 117.38(9) . . ?
C4 N2 Mn1 120.03(8) . . ?
N1 N2 Mn1 121.94(7) . . ?
C5 N3 C9 119.06(10) . . ?
C5 N3 Mn1 120.59(7) . . ?
C9 N3 Mn1 119.59(7) . . ?
C10 N4 N5 118.05(10) . . ?
C10 N4 Mn1 120.13(7) . . ?
N5 N4 Mn1 121.80(7) . . ?
C2 N5 N4 119.48(10) . . ?
C2 N5 H5 120.0(11) . . ?
N4 N5 H5 120.3(11) . . ?
C1 N6 H6A 119.2(12) . . ?
C1 N6 H6B 120.6(13) . . ?
H6A N6 H6B 118.8(17) . . ?
C2 N7 H7A 121.0(12) . . ?
C2 N7 H7B 116.5(12) . . ?
H7A N7 H7B 122.5(17) . . ?
N6 C1 N1 113.93(10) . . ?
N6 C1 S1 122.88(9) . . ?
N1 C1 S1 123.19(9) . . ?
N7 C2 N5 114.79(11) . . ?
N7 C2 S2 121.28(9) . . ?
N5 C2 S2 123.92(9) . . ?
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 C5 114.47(10) . . ?
N2 C4 C3 124.88(11) . . ?
C5 C4 C3 120.64(10) . . ?
N3 C5 C6 122.00(10) . . ?
N3 C5 C4 115.90(10) . . ?
C6 C5 C4 122.07(10) . . ?
C7 C6 C5 118.77(11) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 119.18(11) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C9 119.12(11) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
N3 C9 C8 121.82(10) . . ?
N3 C9 C10 116.43(10) . . ?
C8 C9 C10 121.73(10) . . ?
N4 C10 C9 114.67(10) . . ?
N4 C10 C11 124.83(11) . . ?
C9 C10 C11 120.50(10) . . ?
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 . . ?
N17 Fe1 C14 95.15(5) . . ?
N17 Fe1 C13 94.29(5) . . ?
C14 Fe1 C13 89.62(5) . . ?
N17 Fe1 C12 93.88(5) . . ?
C14 Fe1 C12 88.24(5) . . ?
C13 Fe1 C12 171.71(5) . . ?
N17 Fe1 C15 97.89(5) . . ?
C14 Fe1 C15 166.75(5) . . ?
C13 Fe1 C15 91.73(5) . . ?
C12 Fe1 C15 88.56(5) . . ?
N17 Fe1 C16 175.70(5) . . ?
C14 Fe1 C16 84.11(5) . . ?
C13 Fe1 C16 81.48(5) . . ?
C12 Fe1 C16 90.34(5) . . ?
C15 Fe1 C16 83.06(5) . . ?
N12 C12 Fe1 176.21(10) . . ?
C12 N12 Mn1 154.83(9) . . ?
N13 C13 Fe1 177.06(12) . . ?
N14 C14 Fe1 178.31(10) . . ?
C14 N14 Mn1 160.71(10) . 2 ?
N15 C15 Fe1 176.71(13) . . ?
N16 C16 Fe1 173.85(11) . . ?
O1 N17 Fe1 178.18(10) . . ?
O1S C1S C2S 113.35(15) . . ?
O1S C1S H1S1 108.9 . . ?
C2S C1S H1S1 108.9 . . ?
O1S C1S H1S2 108.9 . . ?
C2S C1S H1S2 108.9 . . ?
H1S1 C1S H1S2 107.7 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1S O1S H1S 104.2(14) . . ?

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.053

