#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/67/7126703.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_7126703
loop_
_publ_author_name
'Sarkar, Tukki'
'Bhattacharyya, Arnab'
'Banerjee, Samya'
'Hussain, Akhtar'
_publ_section_title
;
 LMCT transition-based red-light photochemotherapy using a
 tumour-selective ferrocenyl iron(iii) coumarin conjugate.
;
_journal_issue                   57
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7981
_journal_page_last               7984
_journal_paper_doi               10.1039/d0cc03240a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C29 H27 Cl Fe2 N3 O2'
_chemical_formula_sum            'C29 H27 Cl Fe2 N3 O2'
_chemical_formula_weight         596.68
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-01 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.963(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2073(7)
_cell_length_b                   19.5940(12)
_cell_length_c                   11.9682(8)
_cell_measurement_reflns_used    30465
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.137
_cell_measurement_theta_min      1.039
_cell_volume                     1271.1(2)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  empirical
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30005
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.137
_diffrn_reflns_theta_min         2.012
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  0.7104
_exptl_absorpt_correction_T_min  0.6012
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0423
_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)+(0.0569P)²+0.3082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4732
_reflns_number_total             7603
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03240a2.cif
_cod_data_source_block           akh_ACIEE1
_cod_depositor_comments
;
          Adding full bibliography for 7126703.cif.

2025-03-18
The value of the b parameter of the unit cell has been changed from
9.5940 to 19.5940 A.
With the original value of b, the structure displayed is chemically
impossible. The value 19.5940 has been taken from the supplementary
material of the paper.
Apparently, the "1" must have dissappeared in some buggy edition of
the file.
                 miguel

2025-03-30
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2596.1(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126703
_shelx_shelxl_version_number     2014/7
_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   0.705
_shelx_estimated_absorpt_t_max   0.885
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'
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
Fe1 Fe 0.31575(3) 0.21554(2) 0.89512(3) 0.04037(11) Uani 1 1 d . . . . .
Fe2 Fe 0.81793(3) 0.09330(2) 0.88132(3) 0.04294(11) Uani 1 1 d . . . . .
Cl1 Cl 0.13205(7) 0.27277(5) 0.85858(6) 0.0699(2) Uani 1 1 d . . . . .
N2 N 0.49821(17) 0.18799(10) 0.99977(14) 0.0375(4) Uani 1 1 d . . . . .
O1 O 0.36890(16) 0.21651(9) 0.74659(13) 0.0458(4) Uani 1 1 d . . . . .
O2 O 0.28610(16) 0.11965(9) 0.85980(13) 0.0494(4) Uani 1 1 d . . . . .
C13 C 0.5822(2) 0.16516(12) 0.92086(18) 0.0407(5) Uani 1 1 d . . . . .
H13A H 0.5371 0.1365 0.8630 0.049 Uiso 1 1 calc R U . . .
H13B H 0.6083 0.2052 0.8835 0.049 Uiso 1 1 calc R U . . .
N1 N 0.41211(17) 0.31119(10) 0.92592(16) 0.0424(4) Uani 1 1 d . . . . .
N3 N 0.28036(19) 0.18834(11) 1.06757(16) 0.0455(5) Uani 1 1 d . . . . .
C5 C 0.3657(2) 0.15085(14) 1.1301(2) 0.0473(6) Uani 1 1 d . . . . .
C10 C 0.5495(3) 0.42808(15) 0.9519(3) 0.0590(7) Uani 1 1 d . . . . .
H10 H 0.5965 0.4674 0.9601 0.071 Uiso 1 1 calc R U . . .
C6 C 0.4729(2) 0.13257(13) 1.0763(2) 0.0482(6) Uani 1 1 d . . . . .
H6A H 0.5426 0.1255 1.1343 0.058 Uiso 1 1 calc R U . . .
H6B H 0.4573 0.0905 1.0340 0.058 Uiso 1 1 calc R U . . .
C8 C 0.5149(2) 0.31246(12) 1.00008(18) 0.0389(5) Uani 1 1 d . . . . .
C9 C 0.5845(2) 0.37100(14) 1.0153(2) 0.0491(6) Uani 1 1 d . . . . .
H9 H 0.6546 0.3717 1.0683 0.059 Uiso 1 1 calc R U . . .
C14 C 0.6919(2) 0.12679(12) 0.97346(19) 0.0408(5) Uani 1 1 d . . . . .
C28 C 0.3226(3) 0.03416(15) 0.7251(2) 0.0564(7) Uani 1 1 d . . . . .
H016 H 0.2944 -0.0008 0.7665 0.068 Uiso 1 1 calc R U . . .
C12 C 0.3781(3) 0.36780(14) 0.8649(2) 0.0552(7) Uani 1 1 d . . . . .
H12 H 0.3070 0.3669 0.8132 0.066 Uiso 1 1 calc R U . . .
C7 C 0.5463(2) 0.24873(13) 1.06579(18) 0.0430(5) Uani 1 1 d . . . . .
H7A H 0.6334 0.2450 1.0848 0.052 Uiso 1 1 calc R U . . .
H7B H 0.5129 0.2506 1.1358 0.052 Uiso 1 1 calc R U . . .
C26 C 0.3688(2) 0.15434(13) 0.70154(18) 0.0431(5) Uani 1 1 d . . . . .
C27 C 0.3239(2) 0.10093(13) 0.76369(19) 0.0449(6) Uani 1 1 d . . . . .
C15 C 0.8084(3) 0.15300(16) 1.0196(2) 0.0571(7) Uani 1 1 d . . . . .
H15 H 0.8307 0.2013 1.0277 0.069 Uiso 1 1 calc R U . . .
C18 C 0.7017(3) 0.05438(15) 0.9790(3) 0.0597(7) Uani 1 1 d . . . . .
H18 H 0.6363 0.0221 0.9536 0.072 Uiso 1 1 calc R U . . .
C1 C 0.1798(2) 0.20364(15) 1.1115(2) 0.0557(7) Uani 1 1 d . . . . .
H1 H 0.1195 0.2293 1.0685 0.067 Uiso 1 1 calc R U . . .
C24 C 0.4082(3) 0.07177(18) 0.5628(2) 0.0629(8) Uani 1 1 d . . . . .
H024 H 0.4359 0.0616 0.4953 0.076 Uiso 1 1 calc R U . . .
C2 C 0.1634(3) 0.18258(18) 1.2177(2) 0.0675(9) Uani 1 1 d . . . . .
H2 H 0.0925 0.1930 1.2453 0.081 Uiso 1 1 calc R U . . .
C11 C 0.4448(3) 0.42625(15) 0.8768(3) 0.0596(7) Uani 1 1 d . . . . .
H11 H 0.4191 0.4646 0.8339 0.071 Uiso 1 1 calc R U . . .
C4 C 0.3547(3) 0.12950(18) 1.2379(2) 0.0675(8) Uani 1 1 d . . . . .
H4 H 0.4157 0.1041 1.2804 0.081 Uiso 1 1 calc R U . . .
C25 C 0.4120(2) 0.13904(15) 0.6011(2) 0.0521(6) Uani 1 1 d . . . . .
H028 H 0.4429 0.1734 0.5602 0.062 Uiso 1 1 calc R U . . .
C29 C 0.3642(3) 0.01995(17) 0.6234(2) 0.0665(8) Uani 1 1 d . . . . .
H029 H 0.3622 -0.0246 0.5963 0.080 Uiso 1 1 calc R U . . .
C16 C 0.8859(3) 0.0969(2) 1.0501(3) 0.0736(10) Uani 1 1 d . . . . .
H16 H 0.9717 0.0999 1.0821 0.088 Uiso 1 1 calc R U . . .
C20 C 0.9584(3) 0.0987(2) 0.7918(3) 0.0865(12) Uani 1 1 d . . . . .
H20 H 1.0440 0.1033 0.8236 0.104 Uiso 1 1 calc R U . . .
C17 C 0.8213(3) 0.03650(19) 1.0245(3) 0.0756(10) Uani 1 1 d . . . . .
H17 H 0.8531 -0.0099 1.0367 0.091 Uiso 1 1 calc R U . . .
C23 C 0.7642(3) 0.12453(18) 0.7182(2) 0.0671(8) Uani 1 1 d . . . . .
H23 H 0.6905 0.1502 0.6906 0.081 Uiso 1 1 calc R U . . .
C3 C 0.2522(3) 0.1464(2) 1.2817(3) 0.0763(10) Uani 1 1 d . . . . .
H3 H 0.2438 0.1331 1.3546 0.092 Uiso 1 1 calc R U . . .
C22 C 0.7740(4) 0.0535(2) 0.7231(3) 0.0812(10) Uani 1 1 d . . . . .
H22 H 0.7093 0.0206 0.6984 0.097 Uiso 1 1 calc R U . . .
C19 C 0.8765(3) 0.1529(2) 0.7610(3) 0.0766(10) Uani 1 1 d . . . . .
H19 H 0.8953 0.2017 0.7679 0.092 Uiso 1 1 calc R U . . .
C21 C 0.8949(4) 0.0377(2) 0.7704(3) 0.0863(12) Uani 1 1 d . . . . .
H21 H 0.9287 -0.0083 0.7836 0.104 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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'
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
O2 Fe1 O1 82.99(7) . . ?
O2 Fe1 N1 159.66(8) . . ?
O1 Fe1 N1 86.11(7) . . ?
O2 Fe1 N3 85.47(7) . . ?
O1 Fe1 N3 165.00(8) . . ?
N1 Fe1 N3 101.86(7) . . ?
O2 Fe1 N2 89.94(7) . . ?
O1 Fe1 N2 97.27(7) . . ?
N1 Fe1 N2 74.45(7) . . ?
N3 Fe1 N2 73.11(7) . . ?
O2 Fe1 Cl1 108.00(6) . . ?
O1 Fe1 Cl1 102.12(6) . . ?
N1 Fe1 Cl1 91.04(6) . . ?
N3 Fe1 Cl1 90.54(6) . . ?
N2 Fe1 Cl1 154.90(5) . . ?
C21 Fe2 C18 123.79(17) . . ?
C21 Fe2 C14 159.83(16) . . ?
C18 Fe2 C14 41.04(11) . . ?
C21 Fe2 C22 41.05(15) . . ?
C18 Fe2 C22 107.92(15) . . ?
C14 Fe2 C22 122.72(14) . . ?
C21 Fe2 C17 107.77(15) . . ?
C18 Fe2 C17 40.54(13) . . ?
C14 Fe2 C17 69.10(11) . . ?
C22 Fe2 C17 122.85(17) . . ?
C21 Fe2 C19 68.05(17) . . ?
C18 Fe2 C19 158.05(14) . . ?
C14 Fe2 C19 121.71(13) . . ?
C22 Fe2 C19 67.73(16) . . ?
C17 Fe2 C19 160.03(16) . . ?
C21 Fe2 C20 40.24(16) . . ?
C18 Fe2 C20 159.88(15) . . ?
C14 Fe2 C20 157.94(15) . . ?
C22 Fe2 C20 68.06(17) . . ?
C17 Fe2 C20 123.73(15) . . ?
C19 Fe2 C20 40.55(14) . . ?
C21 Fe2 C15 157.84(15) . . ?
C18 Fe2 C15 68.23(13) . . ?
C14 Fe2 C15 41.12(10) . . ?
C22 Fe2 C15 159.56(14) . . ?
C17 Fe2 C15 68.17(14) . . ?
C19 Fe2 C15 107.89(15) . . ?
C20 Fe2 C15 122.53(16) . . ?
C21 Fe2 C23 67.98(14) . . ?
C18 Fe2 C23 122.85(14) . . ?
C14 Fe2 C23 107.18(11) . . ?
C22 Fe2 C23 40.03(14) . . ?
C17 Fe2 C23 158.41(16) . . ?
C19 Fe2 C23 40.03(14) . . ?
C20 Fe2 C23 67.64(14) . . ?
C15 Fe2 C23 123.87(13) . . ?
C21 Fe2 C16 122.54(14) . . ?
C18 Fe2 C16 67.53(14) . . ?
C14 Fe2 C16 68.67(11) . . ?
C22 Fe2 C16 158.47(15) . . ?
C17 Fe2 C16 39.98(14) . . ?
C19 Fe2 C16 124.46(17) . . ?
C20 Fe2 C16 108.53(15) . . ?
C15 Fe2 C16 40.44(12) . . ?
C23 Fe2 C16 160.25(16) . . ?
C6 N2 C7 110.40(18) . . ?
C6 N2 C13 111.77(18) . . ?
C7 N2 C13 111.28(18) . . ?
C6 N2 Fe1 105.76(14) . . ?
C7 N2 Fe1 108.76(14) . . ?
C13 N2 Fe1 108.66(12) . . ?
C26 O1 Fe1 112.13(14) . . ?
C27 O2 Fe1 112.69(15) . . ?
C14 C13 N2 116.12(18) . . ?
C14 C13 H13A 108.3 . . ?
N2 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
N2 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C8 N1 C12 118.9(2) . . ?
C8 N1 Fe1 118.88(16) . . ?
C12 N1 Fe1 121.86(17) . . ?
C5 N3 C1 118.1(2) . . ?
C5 N3 Fe1 115.78(16) . . ?
C1 N3 Fe1 126.03(19) . . ?
N3 C5 C4 121.9(3) . . ?
N3 C5 C6 116.3(2) . . ?
C4 C5 C6 121.7(3) . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
N2 C6 C5 109.7(2) . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N1 C8 C9 120.8(2) . . ?
N1 C8 C7 116.2(2) . . ?
C9 C8 C7 123.0(2) . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C18 C14 C15 106.3(2) . . ?
C18 C14 C13 125.0(2) . . ?
C15 C14 C13 128.6(2) . . ?
C18 C14 Fe2 69.43(14) . . ?
C15 C14 Fe2 69.88(15) . . ?
C13 C14 Fe2 122.01(15) . . ?
C27 C28 C29 119.4(3) . . ?
C27 C28 H016 120.3 . . ?
C29 C28 H016 120.3 . . ?
N1 C12 C11 122.0(3) . . ?
N1 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
N2 C7 C8 110.83(18) . . ?
N2 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
O1 C26 C25 124.5(2) . . ?
O1 C26 C27 116.1(2) . . ?
C25 C26 C27 119.4(2) . . ?
O2 C27 C28 123.8(2) . . ?
O2 C27 C26 115.7(2) . . ?
C28 C27 C26 120.5(2) . . ?
C16 C15 C14 107.9(3) . . ?
C16 C15 Fe2 69.87(17) . . ?
C14 C15 Fe2 68.99(14) . . ?
C16 C15 H15 126.1 . . ?
C14 C15 H15 126.1 . . ?
Fe2 C15 H15 126.1 . . ?
C17 C18 C14 109.1(3) . . ?
C17 C18 Fe2 70.07(18) . . ?
C14 C18 Fe2 69.53(14) . . ?
C17 C18 H18 125.4 . . ?
C14 C18 H18 125.4 . . ?
Fe2 C18 H18 125.4 . . ?
N3 C1 C2 122.2(3) . . ?
N3 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C29 C24 C25 121.1(3) . . ?
C29 C24 H024 119.5 . . ?
C25 C24 H024 119.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H028 120.3 . . ?
C26 C25 H028 120.3 . . ?
C24 C29 C28 120.3(3) . . ?
C24 C29 H029 119.8 . . ?
C28 C29 H029 119.8 . . ?
C17 C16 C15 109.0(3) . . ?
C17 C16 Fe2 69.76(18) . . ?
C15 C16 Fe2 69.70(16) . . ?
C17 C16 H16 125.5 . . ?
C15 C16 H16 125.5 . . ?
Fe2 C16 H16 125.5 . . ?
C21 C20 C19 107.7(3) . . ?
C21 C20 Fe2 68.8(2) . . ?
C19 C20 Fe2 69.71(18) . . ?
C21 C20 H20 126.1 . . ?
C19 C20 H20 126.1 . . ?
Fe2 C20 H20 126.1 . . ?
C16 C17 C18 107.6(3) . . ?
C16 C17 Fe2 70.26(18) . . ?
C18 C17 Fe2 69.39(16) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 H17 126.2 . . ?
Fe2 C17 H17 126.2 . . ?
C19 C23 C22 108.7(3) . . ?
C19 C23 Fe2 69.79(17) . . ?
C22 C23 Fe2 69.64(17) . . ?
C19 C23 H23 125.6 . . ?
C22 C23 H23 125.6 . . ?
Fe2 C23 H23 125.6 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C23 C22 C21 107.3(4) . . ?
C23 C22 Fe2 70.33(18) . . ?
C21 C22 Fe2 68.60(19) . . ?
C23 C22 H22 126.3 . . ?
C21 C22 H22 126.3 . . ?
Fe2 C22 H22 126.3 . . ?
C23 C19 C20 107.9(3) . . ?
C23 C19 Fe2 70.19(17) . . ?
C20 C19 Fe2 69.74(19) . . ?
C23 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Fe2 C19 H19 126.0 . . ?
C20 C21 C22 108.3(3) . . ?
C20 C21 Fe2 70.9(2) . . ?
C22 C21 Fe2 70.35(18) . . ?
C20 C21 H21 125.8 . . ?
C22 C21 H21 125.8 . . ?
Fe2 C21 H21 125.8 . . ?
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
Fe1 O2 1.9431(18) . ?
Fe1 O1 1.9609(16) . ?
Fe1 N1 2.166(2) . ?
Fe1 N3 2.2263(19) . ?
Fe1 N2 2.2899(19) . ?
Fe1 Cl1 2.3253(8) . ?
Fe2 C21 2.013(3) . ?
Fe2 C18 2.030(3) . ?
Fe2 C14 2.031(2) . ?
Fe2 C22 2.036(3) . ?
Fe2 C17 2.039(3) . ?
Fe2 C19 2.040(3) . ?
Fe2 C20 2.040(3) . ?
Fe2 C15 2.043(3) . ?
Fe2 C23 2.045(3) . ?
Fe2 C16 2.045(3) . ?
N2 C6 1.476(3) . ?
N2 C7 1.483(3) . ?
N2 C13 1.501(3) . ?
O1 C26 1.332(3) . ?
O2 C27 1.338(3) . ?
C13 C14 1.494(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
N1 C8 1.341(3) . ?
N1 C12 1.350(3) . ?
N3 C5 1.339(3) . ?
N3 C1 1.350(3) . ?
C5 C4 1.380(3) . ?
C5 C6 1.493(4) . ?
C10 C11 1.363(4) . ?
C10 C9 1.374(4) . ?
C10 H10 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 C9 1.383(3) . ?
C8 C7 1.488(3) . ?
C9 H9 0.9300 . ?
C14 C18 1.424(4) . ?
C14 C15 1.431(4) . ?
C28 C27 1.387(4) . ?
C28 C29 1.398(4) . ?
C28 H016 0.9300 . ?
C12 C11 1.363(4) . ?
C12 H12 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C26 C25 1.397(3) . ?
C26 C27 1.420(3) . ?
C15 C16 1.413(4) . ?
C15 H15 0.9800 . ?
C18 C17 1.410(5) . ?
C18 H18 0.9800 . ?
C1 C2 1.375(4) . ?
C1 H1 0.9300 . ?
C24 C29 1.383(4) . ?
C24 C25 1.394(4) . ?
C24 H024 0.9300 . ?
C2 C3 1.357(5) . ?
C2 H2 0.9300 . ?
C11 H11 0.9300 . ?
C4 C3 1.375(5) . ?
C4 H4 0.9300 . ?
C25 H028 0.9300 . ?
C29 H029 0.9300 . ?
C16 C17 1.396(5) . ?
C16 H16 0.9800 . ?
C20 C21 1.394(6) . ?
C20 C19 1.414(5) . ?
C20 H20 0.9800 . ?
C17 H17 0.9800 . ?
C23 C19 1.398(5) . ?
C23 C22 1.397(5) . ?
C23 H23 0.9800 . ?
C3 H3 0.9300 . ?
C22 C21 1.420(5) . ?
C22 H22 0.9800 . ?
C19 H19 0.9800 . ?
C21 H21 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N2 C13 C14 -46.9(3) . . . . ?
C7 N2 C13 C14 77.1(2) . . . . ?
Fe1 N2 C13 C14 -163.21(16) . . . . ?
C1 N3 C5 C4 -1.8(4) . . . . ?
Fe1 N3 C5 C4 -179.0(2) . . . . ?
C1 N3 C5 C6 177.4(2) . . . . ?
Fe1 N3 C5 C6 0.2(3) . . . . ?
C7 N2 C6 C5 70.8(2) . . . . ?
C13 N2 C6 C5 -164.7(2) . . . . ?
Fe1 N2 C6 C5 -46.7(2) . . . . ?
N3 C5 C6 N2 32.7(3) . . . . ?
C4 C5 C6 N2 -148.1(3) . . . . ?
C12 N1 C8 C9 0.9(3) . . . . ?
Fe1 N1 C8 C9 174.60(17) . . . . ?
C12 N1 C8 C7 179.2(2) . . . . ?
Fe1 N1 C8 C7 -7.2(3) . . . . ?
C11 C10 C9 C8 1.5(4) . . . . ?
N1 C8 C9 C10 -1.6(4) . . . . ?
C7 C8 C9 C10 -179.7(2) . . . . ?
N2 C13 C14 C18 95.2(3) . . . . ?
N2 C13 C14 C15 -89.9(3) . . . . ?
N2 C13 C14 Fe2 -178.76(15) . . . . ?
C8 N1 C12 C11 -0.3(4) . . . . ?
Fe1 N1 C12 C11 -173.8(2) . . . . ?
C6 N2 C7 C8 -151.35(19) . . . . ?
C13 N2 C7 C8 83.9(2) . . . . ?
Fe1 N2 C7 C8 -35.7(2) . . . . ?
N1 C8 C7 N2 29.7(3) . . . . ?
C9 C8 C7 N2 -152.1(2) . . . . ?
Fe1 O1 C26 C25 -174.33(19) . . . . ?
Fe1 O1 C26 C27 3.9(2) . . . . ?
Fe1 O2 C27 C28 174.2(2) . . . . ?
Fe1 O2 C27 C26 -4.9(3) . . . . ?
C29 C28 C27 O2 180.0(2) . . . . ?
C29 C28 C27 C26 -1.0(4) . . . . ?
O1 C26 C27 O2 0.6(3) . . . . ?
C25 C26 C27 O2 178.9(2) . . . . ?
O1 C26 C27 C28 -178.5(2) . . . . ?
C25 C26 C27 C28 -0.2(3) . . . . ?
C18 C14 C15 C16 1.0(3) . . . . ?
C13 C14 C15 C16 -174.7(2) . . . . ?
Fe2 C14 C15 C16 -59.2(2) . . . . ?
C18 C14 C15 Fe2 60.20(17) . . . . ?
C13 C14 C15 Fe2 -115.5(2) . . . . ?
C15 C14 C18 C17 -1.5(3) . . . . ?
C13 C14 C18 C17 174.4(2) . . . . ?
Fe2 C14 C18 C17 59.0(2) . . . . ?
C15 C14 C18 Fe2 -60.49(17) . . . . ?
C13 C14 C18 Fe2 115.4(2) . . . . ?
C5 N3 C1 C2 0.6(4) . . . . ?
Fe1 N3 C1 C2 177.5(2) . . . . ?
N3 C1 C2 C3 1.4(5) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
N1 C12 C11 C10 0.3(4) . . . . ?
N3 C5 C4 C3 1.0(5) . . . . ?
C6 C5 C4 C3 -178.2(3) . . . . ?
C29 C24 C25 C26 -1.0(4) . . . . ?
O1 C26 C25 C24 179.4(2) . . . . ?
C27 C26 C25 C24 1.1(3) . . . . ?
C25 C24 C29 C28 -0.2(5) . . . . ?
C27 C28 C29 C24 1.2(4) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
Fe2 C15 C16 C17 -58.8(2) . . . . ?
C14 C15 C16 Fe2 58.70(19) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
Fe2 C16 C17 C18 -59.6(2) . . . . ?
C15 C16 C17 Fe2 58.8(2) . . . . ?
C14 C18 C17 C16 1.4(3) . . . . ?
Fe2 C18 C17 C16 60.1(2) . . . . ?
C14 C18 C17 Fe2 -58.71(19) . . . . ?
C1 C2 C3 C4 -2.2(5) . . . . ?
C5 C4 C3 C2 1.1(5) . . . . ?
C19 C23 C22 C21 0.2(4) . . . . ?
Fe2 C23 C22 C21 -58.9(2) . . . . ?
C19 C23 C22 Fe2 59.0(2) . . . . ?
C22 C23 C19 C20 0.8(4) . . . . ?
Fe2 C23 C19 C20 59.8(2) . . . . ?
C22 C23 C19 Fe2 -58.9(2) . . . . ?
C21 C20 C19 C23 -1.6(4) . . . . ?
Fe2 C20 C19 C23 -60.1(2) . . . . ?
C21 C20 C19 Fe2 58.5(2) . . . . ?
C19 C20 C21 C22 1.7(4) . . . . ?
Fe2 C20 C21 C22 60.7(2) . . . . ?
C19 C20 C21 Fe2 -59.1(2) . . . . ?
C23 C22 C21 C20 -1.1(4) . . . . ?
Fe2 C22 C21 C20 -61.1(2) . . . . ?
C23 C22 C21 Fe2 59.9(2) . . . . ?
