#------------------------------------------------------------------------------
#$Date: 2022-06-16 03:22:16 +0200 (Thu 16 de Jun de 2022) $
#$Revision: 276066 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/50/7245078.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_7245078
loop_
_publ_author_name
'Draoui, Youssef'
'Radi, Smaail'
'Tanan, Amine'
'Oulmidi, Afaf'
'Miras, Haralampos N.'
'Benabbes, Redouane'
'Ouahhoudo, Sabir'
'Mamri, Samira'
'Rotaru, Aurelian'
'Garcia, Yann'
_publ_section_title
;
 Novel family of bis-pyrazole coordination complexes as potent
 antibacterial and antifungal agents
;
_journal_issue                   28
_journal_name_full               'RSC Advances'
_journal_page_first              17755
_journal_page_last               17764
_journal_paper_doi               10.1039/D2RA03414J
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C27 H37 Fe N11 S2'
_chemical_formula_sum            'C27 H37 Fe N11 S2'
_chemical_formula_weight         635.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-23 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.244(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.817(4)
_cell_length_b                   21.125(7)
_cell_length_c                   14.003(5)
_cell_measurement_reflns_used    4460
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.652
_cell_measurement_theta_min      2.480
_cell_volume                     3258.1(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25793
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.571
_diffrn_reflns_theta_min         1.834
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0497P)²+1.8075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1171
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4752
_reflns_number_total             6763
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra03414j2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        3258(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245078
_shelx_shelxl_version_number     2018/3
_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   0.890
_shelx_estimated_absorpt_t_max   0.923
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0446(3) 0.42377(18) 0.4368(2) 0.0417(9) Uani 1 1 d . . . . .
H1A H -0.099459 0.460134 0.414938 0.063 Uiso 1 1 calc R U . . .
H1B H -0.014914 0.420236 0.511615 0.063 Uiso 1 1 calc R U . . .
H1C H -0.088318 0.385044 0.406049 0.063 Uiso 1 1 calc R U . . .
C2 C -0.0610(3) 0.4689(2) 0.2258(2) 0.0575(11) Uani 1 1 d . . . . .
H2A H -0.119641 0.434186 0.213090 0.086 Uiso 1 1 calc R U . . .
H2B H -0.044665 0.477642 0.163316 0.086 Uiso 1 1 calc R U . . .
H2C H -0.094534 0.506917 0.245904 0.086 Uiso 1 1 calc R U . . .
C3 C 0.0537(3) 0.45078(16) 0.3095(2) 0.0336(7) Uani 1 1 d . . . . .
C4 C 0.1723(2) 0.44984(15) 0.3131(2) 0.0300(7) Uani 1 1 d . . . . .
H4 H 0.200022 0.459946 0.259200 0.036 Uiso 1 1 calc R U . . .
C5 C 0.2427(2) 0.43097(12) 0.41240(19) 0.0199(6) Uani 1 1 d . . . . .
C6 C 0.3737(2) 0.42130(12) 0.46171(18) 0.0182(5) Uani 1 1 d . . . . .
C7 C 0.4683(2) 0.43074(12) 0.42580(19) 0.0186(6) Uani 1 1 d . . . . .
H7 H 0.462120 0.446060 0.360303 0.022 Uiso 1 1 calc R U . . .
C8 C 0.5727(2) 0.41318(12) 0.50528(19) 0.0188(5) Uani 1 1 d . . . . .
C9 C 0.7012(2) 0.41118(14) 0.5107(2) 0.0266(6) Uani 1 1 d . . . . .
H9A H 0.754875 0.426957 0.577655 0.040 Uiso 1 1 calc R U . . .
H9B H 0.709803 0.437805 0.456464 0.040 Uiso 1 1 calc R U . . .
H9C H 0.723279 0.367479 0.501722 0.040 Uiso 1 1 calc R U . . .
C10 C 0.6123(2) 0.37227(13) 0.68555(19) 0.0218(6) Uani 1 1 d . . . . .
H10A H 0.695123 0.362830 0.687414 0.026 Uiso 1 1 calc R U . . .
H10B H 0.577319 0.332555 0.700385 0.026 Uiso 1 1 calc R U . . .
C11 C 0.6199(3) 0.42116(13) 0.76799(19) 0.0256(6) Uani 1 1 d . . . . .
H11A H 0.669980 0.457506 0.762284 0.031 Uiso 1 1 calc R U . . .
H11B H 0.537582 0.437014 0.758064 0.031 Uiso 1 1 calc R U . . .
C12 C 0.8075(3) 0.39349(18) 0.9088(2) 0.0459(9) Uani 1 1 d . . . . .
H12A H 0.836003 0.434208 0.944427 0.055 Uiso 1 1 calc R U . . .
H12B H 0.835603 0.391170 0.850369 0.055 Uiso 1 1 calc R U . . .
C13 C 0.8653(4) 0.3389(2) 0.9833(3) 0.0743(14) Uani 1 1 d . . . . .
H13A H 0.836261 0.340492 1.041286 0.089 Uiso 1 1 calc R U . . .
H13B H 0.954566 0.344281 1.011267 0.089 Uiso 1 1 calc R U . . .
C14 C 0.8338(5) 0.2737(3) 0.9303(4) 0.0966(19) Uani 1 1 d . . . . .
H14A H 0.745649 0.267311 0.905336 0.145 Uiso 1 1 calc R U . . .
H14B H 0.873898 0.240262 0.979486 0.145 Uiso 1 1 calc R U . . .
H14C H 0.861724 0.272029 0.872455 0.145 Uiso 1 1 calc R U . . .
C15 C 0.6241(3) 0.41781(15) 0.9428(2) 0.0337(7) Uani 1 1 d . . . . .
H15A H 0.632958 0.464447 0.945385 0.040 Uiso 1 1 calc R U . . .
H15B H 0.671889 0.401058 1.011724 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4893(3) 0.40098(13) 0.9166(2) 0.0275(6) Uani 1 1 d . . . . .
H16A H 0.469541 0.405007 0.979270 0.033 Uiso 1 1 calc R U . . .
H16B H 0.438528 0.431716 0.865727 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5679(3) 0.27663(15) 1.0370(2) 0.0373(8) Uani 1 1 d . . . . .
H17A H 0.654801 0.278999 1.049035 0.056 Uiso 1 1 calc R U . . .
H17B H 0.550159 0.236318 1.063308 0.056 Uiso 1 1 calc R U . . .
H17C H 0.545441 0.311710 1.072401 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4967(3) 0.28097(14) 0.9248(2) 0.0279(7) Uani 1 1 d . . . . .
C19 C 0.4557(3) 0.23418(14) 0.8530(2) 0.0300(7) Uani 1 1 d . . . . .
H19 H 0.467100 0.189870 0.863728 0.036 Uiso 1 1 calc R U . . .
C20 C 0.3935(2) 0.26511(13) 0.7602(2) 0.0237(6) Uani 1 1 d . . . . .
C21 C 0.3304(2) 0.23924(13) 0.6590(2) 0.0240(6) Uani 1 1 d . . . . .
C22 C 0.3114(3) 0.17649(14) 0.6248(2) 0.0318(7) Uani 1 1 d . . . . .
H22 H 0.338688 0.139256 0.664547 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2445(3) 0.18009(14) 0.5211(2) 0.0312(7) Uani 1 1 d . . . . .
C24 C 0.1957(3) 0.12883(15) 0.4420(3) 0.0434(8) Uani 1 1 d . . . . .
H24A H 0.106940 0.131568 0.412523 0.065 Uiso 1 1 calc R U . . .
H24B H 0.219658 0.087349 0.474388 0.065 Uiso 1 1 calc R U . . .
H24C H 0.228805 0.134210 0.387677 0.065 Uiso 1 1 calc R U . . .
C25 C 0.1647(3) 0.27086(16) 0.3978(2) 0.0396(8) Uani 1 1 d . . . . .
H25A H 0.139360 0.237645 0.345438 0.059 Uiso 1 1 calc R U . . .
H25B H 0.219334 0.300395 0.381837 0.059 Uiso 1 1 calc R U . . .
H25C H 0.093076 0.293752 0.398897 0.059 Uiso 1 1 calc R U . . .
C26 C 0.0373(3) 0.33827(15) 0.6746(2) 0.0323(7) Uani 1 1 d . . . . .
C27 C 0.3428(2) 0.51875(14) 0.73248(19) 0.0233(6) Uani 1 1 d . . . . .
N1 N 0.2789(2) 0.27958(11) 0.58132(17) 0.0251(5) Uani 1 1 d . . . . .
N2 N 0.2274(2) 0.24242(11) 0.49722(17) 0.0269(5) Uani 1 1 d . . . . .
N3 N 0.3960(2) 0.32814(10) 0.77336(16) 0.0217(5) Uani 1 1 d . . . . .
N4 N 0.4591(2) 0.33711(11) 0.87565(16) 0.0233(5) Uani 1 1 d . . . . .
N5 N 0.6737(2) 0.39260(12) 0.86921(17) 0.0304(6) Uani 1 1 d . . . . .
N6 N 0.53808(19) 0.39443(10) 0.58363(15) 0.0187(5) Uani 1 1 d . . . . .
N7 N 0.41540(18) 0.39935(10) 0.55800(15) 0.0189(5) Uani 1 1 d . . . . .
N8 N 0.17336(19) 0.41990(11) 0.46824(16) 0.0225(5) Uani 1 1 d . . . . .
N9 N 0.0578(2) 0.43253(12) 0.40371(17) 0.0277(6) Uani 1 1 d . . . . .
N10 N 0.1211(2) 0.35955(13) 0.66026(18) 0.0344(6) Uani 1 1 d . . . . .
N11 N 0.3053(2) 0.47104(11) 0.69258(17) 0.0269(5) Uani 1 1 d . . . . .
Fe1 Fe 0.27558(3) 0.38023(2) 0.62728(3) 0.02113(12) Uani 1 1 d . . . . .
S1 S 0.39546(8) 0.58592(4) 0.78812(6) 0.0429(2) Uani 1 1 d . . . . .
S2 S -0.07832(7) 0.30830(5) 0.69615(7) 0.0536(3) 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'
Fe Fe 0.3463 0.8444 '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
N9 C1 H1A 109.5 . . ?
N9 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N9 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N9 C3 C4 106.3(2) . . ?
N9 C3 C2 122.7(3) . . ?
C4 C3 C2 131.0(3) . . ?
C3 C4 C5 105.7(2) . . ?
C3 C4 H4 127.1 . . ?
C5 C4 H4 127.1 . . ?
N8 C5 C4 111.2(2) . . ?
N8 C5 C6 117.8(2) . . ?
C4 C5 C6 131.1(2) . . ?
N7 C6 C7 111.2(2) . . ?
N7 C6 C5 117.6(2) . . ?
C7 C6 C5 131.2(2) . . ?
C8 C7 C6 105.6(2) . . ?
C8 C7 H7 127.2 . . ?
C6 C7 H7 127.2 . . ?
N6 C8 C7 106.6(2) . . ?
N6 C8 C9 123.2(2) . . ?
C7 C8 C9 130.1(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N6 C10 C11 111.9(2) . . ?
N6 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N6 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N5 C11 C10 109.9(2) . . ?
N5 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
N5 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N5 C12 C13 113.4(3) . . ?
N5 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N5 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 C14 111.9(3) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C16 113.1(2) . . ?
N5 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N5 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N4 C16 C15 113.1(2) . . ?
N4 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
N4 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C19 107.1(2) . . ?
N4 C18 C17 122.8(3) . . ?
C19 C18 C17 130.1(3) . . ?
C18 C19 C20 105.8(3) . . ?
C18 C19 H19 127.1 . . ?
C20 C19 H19 127.1 . . ?
N3 C20 C19 111.0(2) . . ?
N3 C20 C21 119.1(2) . . ?
C19 C20 C21 130.0(3) . . ?
N1 C21 C22 110.8(2) . . ?
N1 C21 C20 118.4(2) . . ?
C22 C21 C20 130.9(3) . . ?
C23 C22 C21 105.5(3) . . ?
C23 C22 H22 127.2 . . ?
C21 C22 H22 127.2 . . ?
N2 C23 C22 106.9(2) . . ?
N2 C23 C24 122.3(3) . . ?
C22 C23 C24 130.9(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N10 C26 S2 179.2(3) . . ?
N11 C27 S1 179.8(3) . . ?
C21 N1 N2 105.3(2) . . ?
C21 N1 Fe1 115.00(18) . . ?
N2 N1 Fe1 138.72(18) . . ?
C23 N2 N1 111.5(2) . . ?
C23 N2 C25 128.2(2) . . ?
N1 N2 C25 120.3(2) . . ?
C20 N3 N4 104.9(2) . . ?
C20 N3 Fe1 112.10(17) . . ?
N4 N3 Fe1 142.24(17) . . ?
C18 N4 N3 111.3(2) . . ?
C18 N4 C16 128.1(2) . . ?
N3 N4 C16 120.2(2) . . ?
C11 N5 C15 113.0(2) . . ?
C11 N5 C12 113.0(2) . . ?
C15 N5 C12 112.3(2) . . ?
C8 N6 N7 111.5(2) . . ?
C8 N6 C10 129.3(2) . . ?
N7 N6 C10 119.17(19) . . ?
C6 N7 N6 105.02(19) . . ?
C6 N7 Fe1 116.06(16) . . ?
N6 N7 Fe1 138.91(16) . . ?
C5 N8 N9 104.8(2) . . ?
C5 N8 Fe1 114.52(16) . . ?
N9 N8 Fe1 140.38(16) . . ?
C3 N9 N8 111.9(2) . . ?
C3 N9 C1 127.2(2) . . ?
N8 N9 C1 120.9(2) . . ?
C26 N10 Fe1 169.3(3) . . ?
C27 N11 Fe1 168.1(2) . . ?
N10 Fe1 N11 96.71(10) . . ?
N10 Fe1 N1 88.41(10) . . ?
N11 Fe1 N1 168.85(9) . . ?
N10 Fe1 N7 168.02(9) . . ?
N11 Fe1 N7 89.46(9) . . ?
N1 Fe1 N7 87.36(8) . . ?
N10 Fe1 N8 95.58(9) . . ?
N11 Fe1 N8 92.04(9) . . ?
N1 Fe1 N8 97.33(8) . . ?
N7 Fe1 N8 73.88(8) . . ?
N10 Fe1 N3 90.67(9) . . ?
N11 Fe1 N3 95.60(9) . . ?
N1 Fe1 N3 74.37(8) . . ?
N7 Fe1 N3 98.97(8) . . ?
N8 Fe1 N3 169.51(8) . . ?
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
C1 N9 1.455(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.486(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N9 1.359(3) . ?
C3 C4 1.383(4) . ?
C4 C5 1.395(4) . ?
C4 H4 0.9500 . ?
C5 N8 1.342(3) . ?
C5 C6 1.463(4) . ?
C6 N7 1.340(3) . ?
C6 C7 1.397(3) . ?
C7 C8 1.379(3) . ?
C7 H7 0.9500 . ?
C8 N6 1.362(3) . ?
C8 C9 1.493(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N6 1.455(3) . ?
C10 C11 1.527(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N5 1.458(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N5 1.474(4) . ?
C12 C13 1.539(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.545(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N5 1.459(4) . ?
C15 C16 1.541(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N4 1.459(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.492(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N4 1.363(3) . ?
C18 C19 1.368(4) . ?
C19 C20 1.401(4) . ?
C19 H19 0.9500 . ?
C20 N3 1.343(3) . ?
C20 C21 1.448(4) . ?
C21 N1 1.342(3) . ?
C21 C22 1.400(4) . ?
C22 C23 1.381(4) . ?
C22 H22 0.9500 . ?
C23 N2 1.356(4) . ?
C23 C24 1.506(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N2 1.449(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N10 1.170(4) . ?
C26 S2 1.630(3) . ?
C27 N11 1.160(3) . ?
C27 S1 1.630(3) . ?
N1 N2 1.362(3) . ?
N1 Fe1 2.226(2) . ?
N3 N4 1.367(3) . ?
N3 Fe1 2.304(2) . ?
N6 N7 1.365(3) . ?
N7 Fe1 2.235(2) . ?
N8 N9 1.363(3) . ?
N8 Fe1 2.274(2) . ?
N10 Fe1 2.085(3) . ?
N11 Fe1 2.099(3) . ?
