#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:13:10 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265970 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242431.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7242431
loop_
_publ_author_name
'Sasnovskaya, Valentina D.'
'Zorina, Leokadiya V.'
'Simonov, Sergey V.'
'Talantsev, Artem D.'
'Mikhailov, Artem A.'
'Kostin, Gennadiy A.'
'Yagubskii, Eduard B.'
_publ_section_title
;
 Cyano-bridged polynuclear coordination compounds derived from
 paramagnetic [Mn(H2daptsc)]2+ and photochromic [Fe(CN)5NO]2−
 building blocks
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2733
_journal_page_last               2745
_journal_paper_doi               10.1039/D0CE01863E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C27 H30 Cl2 Fe Mn2 N20 O S4'
_chemical_formula_sum            'C27 H30 Cl2 Fe Mn2 N20 O S4'
_chemical_formula_weight         1015.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-11-16 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                111.855(2)
_cell_angle_beta                 100.356(2)
_cell_angle_gamma                91.2400(10)
_cell_formula_units_Z            2
_cell_length_a                   8.18880(10)
_cell_length_b                   15.3535(3)
_cell_length_c                   18.0040(4)
_cell_measurement_reflns_used    12356
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      30.8350
_cell_measurement_theta_min      2.5260
_cell_volume                     2056.93(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4566
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18950
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         31.219
_diffrn_reflns_theta_min         1.498
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       plate
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         18950
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0568P)²+1.9941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13952
_reflns_number_total             18950
_reflns_threshold_expression     'I > 2σ(I)'
_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)
;
_cod_data_source_file            d0ce01863e2.cif
_cod_data_source_block           4_150K
_cod_depositor_comments
'Adding full bibliography for 7242428--7242433.cif.'
_cod_database_code               7242431
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.889
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 . . . . .
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'
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) . . ?
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) . ?
