#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:13:10 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265970 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/24/7242428.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_7242428
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
'C16 H15 Fe Mn N13 O S2, 0.5 (C H4 O), 0.5 (H2 O)'
_chemical_formula_sum            'C16.5 H18 Fe Mn N13 O2 S2'
_chemical_formula_weight         605.35
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-11-16 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                109.095(3)
_cell_angle_beta                 93.499(3)
_cell_angle_gamma                114.294(3)
_cell_formula_units_Z            1
_cell_length_a                   7.9854(3)
_cell_length_b                   9.1752(3)
_cell_length_c                   10.0446(4)
_cell_measurement_reflns_used    8096
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      31.0650
_cell_measurement_theta_min      2.1850
_cell_volume                     617.30(5)
_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 0.894
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11003
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         31.316
_diffrn_reflns_theta_min         2.203
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.311
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       prism
_exptl_crystal_F_000             307
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.049
_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)
_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     375
_refine_ls_number_reflns         6882
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0269P)²+0.1216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0547
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.804
_reflns_number_gt                6660
_reflns_number_total             6882
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01863e2.cif
_cod_data_source_block           1_150K
_cod_depositor_comments
'Adding full bibliography for 7242428--7242433.cif.'
_cod_original_cell_volume        617.30(4)
_cod_original_formula_sum        'C16.50 H18 Fe Mn N13 O2 S2'
_cod_database_code               7242428
_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   0.694
_shelx_estimated_absorpt_t_max   0.859
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.13135(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
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N13 Mn1 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) . . ?
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) . ?
