#------------------------------------------------------------------------------
#$Date: 2018-11-22 11:36:32 +0200 (Thu, 22 Nov 2018) $
#$Revision: 212110 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/07/7020721.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_7020721
loop_
_publ_author_name
'Bikas, Rahman'
'Hosseini-Monfared, Hassan'
'Zoppellaro, Giorgio'
'Herchel, Radovan'
'Tucek, Jiri'
'Owczarzak, Anita M.'
'Kubicki, Maciej'
'Zboril, Radek'
_publ_section_title
;
 Synthesis, structure, magnetic properties and theoretical calculations of
 methoxy bridged dinuclear iron(iii) complex with hydrazone based
 O,N,N-donor ligand.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2803
_journal_page_last               2812
_journal_paper_doi               10.1039/c2dt31751f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C38 H32 Cl2 Fe2 N8 O4, C H4 O'
_chemical_formula_sum            'C39 H36 Cl2 Fe2 N8 O5'
_chemical_formula_weight         879.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.921(2)
_cell_angle_beta                 104.190(2)
_cell_angle_gamma                97.509(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9949(3)
_cell_length_b                   10.7974(3)
_cell_length_c                   19.3657(5)
_cell_measurement_reflns_used    5930
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.1858
_cell_measurement_theta_min      2.9828
_cell_volume                     2004.10(10)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction (2009))'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction (2009))'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction (2009))'
_computing_molecular_graphics    'Stereochemical Workstation (Siemens, 1989)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '/w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19639
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.507
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0865P)²+1.1973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                5745
_reflns_number_total             7767
_reflns_threshold_expression     >2σ(I)
_cod_depositor_comments
;

2018-11-05
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C78 H72 Cl4 Fe4 N16 O10'
_cod_original_formula_weight         1758.72
_cod_original_formula_moiety         '2(C38 H32 Cl2 Fe2 N8 O4), 2(C H4 O)'
_cod_original_formula_units_Z            1
_cod_data_source_file            c2dt31751f.txt
_cod_data_source_block           b104_5
_cod_database_code               7020721
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1A Fe 0.45565(6) 0.46466(5) 0.57018(3) 0.04203(16) Uani 1 1 d .
Cl1A Cl 0.40008(19) 0.57671(12) 0.66071(7) 0.0954(5) Uani 1 1 d .
N1A N -0.2234(4) 0.1541(4) 0.5110(2) 0.0719(11) Uani 1 1 d .
C2A C -0.1747(5) 0.2634(5) 0.4902(2) 0.0666(12) Uani 1 1 d .
H2A H -0.2386 0.3104 0.4641 0.080 Uiso 1 1 calc R
C3A C -0.0335(4) 0.3117(4) 0.5052(2) 0.0553(10) Uani 1 1 d .
H3A H -0.0048 0.3878 0.4884 0.066 Uiso 1 1 calc R
C4A C 0.0626(4) 0.2451(3) 0.54514(19) 0.0448(8) Uani 1 1 d .
C5A C 0.0119(4) 0.1310(4) 0.5669(2) 0.0559(10) Uani 1 1 d .
H5A H 0.0731 0.0822 0.5935 0.067 Uiso 1 1 calc R
C6A C -0.1287(5) 0.0907(4) 0.5489(3) 0.0671(12) Uani 1 1 d .
H6A H -0.1598 0.0140 0.5641 0.080 Uiso 1 1 calc R
C7A C 0.2127(4) 0.2952(3) 0.56295(19) 0.0451(8) Uani 1 1 d .
O7A O 0.2519(3) 0.3955(2) 0.53455(14) 0.0509(6) Uani 1 1 d .
N8A N 0.2966(3) 0.2329(3) 0.60805(17) 0.0471(7) Uani 1 1 d .
N9A N 0.4330(3) 0.2922(3) 0.61671(15) 0.0426(7) Uani 1 1 d .
C10A C 0.5373(4) 0.2463(3) 0.65502(18) 0.0407(8) Uani 1 1 d .
C11A C 0.5261(4) 0.1288(3) 0.69150(19) 0.0426(8) Uani 1 1 d .
C12A C 0.4484(4) 0.0204(3) 0.6541(2) 0.0501(9) Uani 1 1 d .
H12A H 0.4042 0.0213 0.6059 0.060 Uiso 1 1 calc R
C13A C 0.4369(5) -0.0881(4) 0.6885(3) 0.0610(11) Uani 1 1 d .
H13A H 0.3853 -0.1609 0.6633 0.073 Uiso 1 1 calc R
C14A C 0.5012(5) -0.0901(4) 0.7598(3) 0.0676(13) Uani 1 1 d .
H14A H 0.4919 -0.1639 0.7827 0.081 Uiso 1 1 calc R
C15A C 0.5788(5) 0.0157(4) 0.7973(2) 0.0635(12) Uani 1 1 d .
H15A H 0.6219 0.0140 0.8455 0.076 Uiso 1 1 calc R
C16A C 0.5931(4) 0.1261(4) 0.7629(2) 0.0514(9) Uani 1 1 d .
H16A H 0.6474 0.1978 0.7879 0.062 Uiso 1 1 calc R
C17A C 0.6720(4) 0.3238(3) 0.65860(18) 0.0417(8) Uani 1 1 d .
N18A N 0.6623(3) 0.4342(3) 0.62774(15) 0.0447(7) Uani 1 1 d .
C19A C 0.7799(4) 0.5106(4) 0.6290(2) 0.0553(10) Uani 1 1 d .
H19A H 0.7738 0.5860 0.6075 0.066 Uiso 1 1 calc R
C20A C 0.9081(5) 0.4814(4) 0.6609(2) 0.0639(12) Uani 1 1 d .
H20A H 0.9876 0.5375 0.6621 0.077 Uiso 1 1 calc R
C21A C 0.9200(4) 0.3694(4) 0.6913(2) 0.0620(11) Uani 1 1 d .
H21A H 1.0071 0.3476 0.7121 0.074 Uiso 1 1 calc R
C22A C 0.8004(4) 0.2902(4) 0.6903(2) 0.0544(10) Uani 1 1 d .
H22A H 0.8058 0.2140 0.7110 0.065 Uiso 1 1 calc R
O23A O 0.5106(3) 0.6097(2) 0.52016(12) 0.0438(6) Uani 1 1 d .
C24A C 0.5500(4) 0.7372(3) 0.5443(2) 0.0533(10) Uani 1 1 d .
H24A H 0.5533 0.7467 0.5942 0.080 Uiso 1 1 calc R
H24B H 0.4831 0.7855 0.5179 0.080 Uiso 1 1 calc R
H24C H 0.6404 0.7660 0.5372 0.080 Uiso 1 1 calc R
Fe1B Fe 0.92255(5) 0.35973(5) 0.99256(3) 0.04349(17) Uani 1 1 d .
Cl1B Cl 0.91909(13) 0.18059(12) 0.92443(8) 0.0774(4) Uani 1 1 d .
N1B N 1.0724(5) 0.1517(4) 1.3347(2) 0.0787(12) Uani 1 1 d .
C2B C 1.1449(5) 0.1536(6) 1.2864(3) 0.0839(16) Uani 1 1 d .
H2B H 1.2345 0.1324 1.2996 0.101 Uiso 1 1 calc R
C3B C 1.0959(5) 0.1851(5) 1.2174(2) 0.0703(13) Uani 1 1 d .
H3B H 1.1522 0.1853 1.1856 0.084 Uiso 1 1 calc R
C4B C 0.9638(4) 0.2162(4) 1.1955(2) 0.0503(9) Uani 1 1 d .
C5B C 0.8852(5) 0.2122(4) 1.2452(2) 0.0598(11) Uani 1 1 d .
H5B H 0.7941 0.2300 1.2331 0.072 Uiso 1 1 calc R
C6B C 0.9451(5) 0.1811(5) 1.3132(2) 0.0719(13) Uani 1 1 d .
H6B H 0.8920 0.1807 1.3465 0.086 Uiso 1 1 calc R
C7B C 0.9098(4) 0.2555(4) 1.12210(19) 0.0459(9) Uani 1 1 d .
O7B O 1.0009(3) 0.3002(3) 1.08916(14) 0.0542(7) Uani 1 1 d .
N8B N 0.7738(3) 0.2433(3) 1.09711(15) 0.0456(7) Uani 1 1 d .
N9B N 0.7475(3) 0.2911(3) 1.03041(15) 0.0447(7) Uani 1 1 d .
C10B C 0.6238(3) 0.2851(3) 0.99045(18) 0.0405(8) Uani 1 1 d .
C11B C 0.4938(3) 0.2279(3) 1.00798(18) 0.0399(8) Uani 1 1 d .
C12B C 0.4492(4) 0.2813(4) 1.0623(2) 0.0578(10) Uani 1 1 d .
H12B H 0.5033 0.3507 1.0899 0.069 Uiso 1 1 calc R
C13B C 0.3246(5) 0.2321(4) 1.0756(3) 0.0661(12) Uani 1 1 d .
H13B H 0.2944 0.2694 1.1120 0.079 Uiso 1 1 calc R
C14B C 0.2452(4) 0.1300(4) 1.0366(3) 0.0617(12) Uani 1 1 d .
H14B H 0.1611 0.0978 1.0460 0.074 Uiso 1 1 calc R
C15B C 0.2893(4) 0.0750(4) 0.9837(3) 0.0682(12) Uani 1 1 d .
H15B H 0.2357 0.0041 0.9574 0.082 Uiso 1 1 calc R
C16B C 0.4128(4) 0.1236(4) 0.9688(2) 0.0599(11) Uani 1 1 d .
H16B H 0.4416 0.0860 0.9321 0.072 Uiso 1 1 calc R
C17B C 0.6176(4) 0.3482(3) 0.92368(18) 0.0414(8) Uani 1 1 d .
N18B N 0.7422(3) 0.3976(3) 0.91362(15) 0.0438(7) Uani 1 1 d .
C19B C 0.7459(4) 0.4613(4) 0.85653(19) 0.0492(9) Uani 1 1 d .
H19B H 0.8322 0.4944 0.8498 0.059 Uiso 1 1 calc R
C20B C 0.6267(4) 0.4804(4) 0.8068(2) 0.0522(9) Uani 1 1 d .
H20B H 0.6323 0.5278 0.7681 0.063 Uiso 1 1 calc R
C21B C 0.5004(4) 0.4283(4) 0.8155(2) 0.0529(9) Uani 1 1 d .
H21B H 0.4187 0.4375 0.7819 0.063 Uiso 1 1 calc R
C22B C 0.4951(4) 0.3618(4) 0.8749(2) 0.0471(9) Uani 1 1 d .
H22B H 0.4097 0.3267 0.8819 0.056 Uiso 1 1 calc R
O23B O 1.0700(2) 0.4626(2) 0.96254(13) 0.0463(6) Uani 1 1 d .
C24B C 1.1531(5) 0.4255(5) 0.9190(3) 0.0724(13) Uani 1 1 d .
H24D H 1.1424 0.3358 0.9140 0.109 Uiso 1 1 calc R
H24E H 1.2490 0.4579 0.9404 0.109 Uiso 1 1 calc R
H24F H 1.1247 0.4575 0.8728 0.109 Uiso 1 1 calc R
O1S O 0.2149(5) 0.2412(4) 0.7494(2) 0.0994(12) Uani 1 1 d .
H1S H 0.2442 0.2295 0.7140 0.129 Uiso 1 1 calc R
C1S C 0.1788(8) 0.1292(6) 0.7748(4) 0.121(3) Uani 1 1 d .
H1S1 H 0.2559 0.0825 0.7822 0.182 Uiso 1 1 calc R
H1S2 H 0.1000 0.0830 0.7409 0.182 Uiso 1 1 calc R
H1S3 H 0.1550 0.1431 0.8193 0.182 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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'
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
O23A Fe1A O7A 112.80(10) . .
O23A Fe1A O23A 75.48(11) . 2_666
O7A Fe1A O23A 89.14(11) . 2_666
O23A Fe1A N9A 167.08(11) . .
O7A Fe1A N9A 74.91(10) . .
O23A Fe1A N9A 94.79(11) 2_666 .
O23A Fe1A N18A 97.99(11) . .
O7A Fe1A N18A 147.71(11) . .
O23A Fe1A N18A 89.39(11) 2_666 .
N9A Fe1A N18A 73.07(11) . .
O23A Fe1A Cl1A 96.36(8) . .
O7A Fe1A Cl1A 88.30(9) . .
O23A Fe1A Cl1A 169.71(7) 2_666 .
N9A Fe1A Cl1A 94.16(9) . .
N18A Fe1A Cl1A 98.07(9) . .
C6A N1A C2A 116.1(4) . .
N1A C2A C3A 123.9(4) . .
N1A C2A H2A 118.0 . .
C3A C2A H2A 118.0 . .
C4A C3A C2A 119.0(4) . .
C4A C3A H3A 120.5 . .
C2A C3A H3A 120.5 . .
C3A C4A C5A 117.1(4) . .
C3A C4A C7A 120.1(3) . .
C5A C4A C7A 122.8(3) . .
C6A C5A C4A 119.6(4) . .
C6A C5A H5A 120.2 . .
C4A C5A H5A 120.2 . .
N1A C6A C5A 124.2(4) . .
N1A C6A H6A 117.9 . .
C5A C6A H6A 117.9 . .
O7A C7A N8A 125.1(3) . .
O7A C7A C4A 118.6(3) . .
N8A C7A C4A 116.4(3) . .
C7A O7A Fe1A 115.0(2) . .
C7A N8A N9A 107.9(3) . .
C10A N9A N8A 120.9(3) . .
C10A N9A Fe1A 122.6(2) . .
N8A N9A Fe1A 116.3(2) . .
N9A C10A C17A 112.6(3) . .
N9A C10A C11A 124.7(3) . .
C17A C10A C11A 122.7(3) . .
C16A C11A C12A 119.7(3) . .
C16A C11A C10A 120.3(3) . .
C12A C11A C10A 120.0(3) . .
C13A C12A C11A 119.8(4) . .
C13A C12A H12A 120.1 . .
C11A C12A H12A 120.1 . .
C12A C13A C14A 120.5(4) . .
C12A C13A H13A 119.8 . .
C14A C13A H13A 119.8 . .
C15A C14A C13A 120.4(4) . .
C15A C14A H14A 119.8 . .
C13A C14A H14A 119.8 . .
C14A C15A C16A 119.8(4) . .
C14A C15A H15A 120.1 . .
C16A C15A H15A 120.1 . .
C11A C16A C15A 119.8(4) . .
C11A C16A H16A 120.1 . .
C15A C16A H16A 120.1 . .
N18A C17A C22A 120.8(3) . .
N18A C17A C10A 114.8(3) . .
C22A C17A C10A 124.4(3) . .
C19A N18A C17A 118.6(3) . .
C19A N18A Fe1A 124.6(2) . .
C17A N18A Fe1A 116.5(2) . .
N18A C19A C20A 122.1(4) . .
N18A C19A H19A 118.9 . .
C20A C19A H19A 118.9 . .
C19A C20A C21A 120.1(4) . .
C19A C20A H20A 120.0 . .
C21A C20A H20A 120.0 . .
C20A C21A C22A 118.4(4) . .
C20A C21A H21A 120.8 . .
C22A C21A H21A 120.8 . .
C21A C22A C17A 120.0(4) . .
C21A C22A H22A 120.0 . .
C17A C22A H22A 120.0 . .
C24A O23A Fe1A 130.4(2) . .
C24A O23A Fe1A 123.8(2) . 2_666
Fe1A O23A Fe1A 104.52(11) . 2_666
O23A C24A H24A 109.5 . .
O23A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
O23A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
O23B Fe1B O7B 109.25(11) . .
O23B Fe1B O23B 74.73(11) . 2_767
O7B Fe1B O23B 90.57(11) . 2_767
O23B Fe1B N9B 165.83(12) . .
O7B Fe1B N9B 74.54(11) . .
O23B Fe1B N9B 91.78(11) 2_767 .
O23B Fe1B N18B 100.59(11) . .
O7B Fe1B N18B 148.12(11) . .
O23B Fe1B N18B 86.56(11) 2_767 .
N9B Fe1B N18B 73.82(11) . .
O23B Fe1B Cl1B 97.36(8) . .
O7B Fe1B Cl1B 98.68(10) . .
O23B Fe1B Cl1B 169.49(8) 2_767 .
N9B Fe1B Cl1B 95.48(9) . .
N18B Fe1B Cl1B 88.17(9) . .
C2B N1B C6B 116.0(4) . .
N1B C2B C3B 123.8(5) . .
N1B C2B H2B 118.1 . .
C3B C2B H2B 118.1 . .
C4B C3B C2B 120.0(4) . .
C4B C3B H3B 120.0 . .
C2B C3B H3B 120.0 . .
C3B C4B C5B 116.9(4) . .
C3B C4B C7B 121.3(4) . .
C5B C4B C7B 121.8(4) . .
C6B C5B C4B 118.4(4) . .
C6B C5B H5B 120.8 . .
C4B C5B H5B 120.8 . .
N1B C6B C5B 124.9(4) . .
N1B C6B H6B 117.5 . .
C5B C6B H6B 117.5 . .
O7B C7B N8B 125.8(3) . .
O7B C7B C4B 116.9(3) . .
N8B C7B C4B 117.2(3) . .
C7B O7B Fe1B 115.3(2) . .
C7B N8B N9B 107.3(3) . .
C10B N9B N8B 122.1(3) . .
C10B N9B Fe1B 120.7(2) . .
N8B N9B Fe1B 117.0(2) . .
N9B C10B C17B 113.6(3) . .
N9B C10B C11B 125.9(3) . .
C17B C10B C11B 120.5(3) . .
C12B C11B C16B 118.7(3) . .
C12B C11B C10B 120.2(3) . .
C16B C11B C10B 121.0(3) . .
C11B C12B C13B 120.0(4) . .
C11B C12B H12B 120.0 . .
C13B C12B H12B 120.0 . .
C14B C13B C12B 120.9(4) . .
C14B C13B H13B 119.5 . .
C12B C13B H13B 119.5 . .
C13B C14B C15B 119.7(4) . .
C13B C14B H14B 120.2 . .
C15B C14B H14B 120.2 . .
C14B C15B C16B 120.4(4) . .
C14B C15B H15B 119.8 . .
C16B C15B H15B 119.8 . .
C15B C16B C11B 120.3(4) . .
C15B C16B H16B 119.8 . .
C11B C16B H16B 119.8 . .
N18B C17B C22B 120.8(3) . .
N18B C17B C10B 115.3(3) . .
C22B C17B C10B 123.9(3) . .
C19B N18B C17B 119.3(3) . .
C19B N18B Fe1B 125.1(2) . .
C17B N18B Fe1B 115.6(2) . .
N18B C19B C20B 122.5(4) . .
N18B C19B H19B 118.7 . .
C20B C19B H19B 118.7 . .
C21B C20B C19B 118.6(4) . .
C21B C20B H20B 120.7 . .
C19B C20B H20B 120.7 . .
C20B C21B C22B 119.4(4) . .
C20B C21B H21B 120.3 . .
C22B C21B H21B 120.3 . .
C17B C22B C21B 119.4(4) . .
C17B C22B H22B 120.3 . .
C21B C22B H22B 120.3 . .
C24B O23B Fe1B 127.8(3) . .
C24B O23B Fe1B 126.9(2) . 2_767
Fe1B O23B Fe1B 105.27(11) . 2_767
O23B C24B H24D 109.5 . .
O23B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
O23B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
C1S O1S H1S 109.5 . .
O1S C1S H1S1 109.5 . .
O1S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
O1S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1A O23A 1.957(2) .
Fe1A O7A 2.015(3) .
Fe1A O23A 2.021(2) 2_666
Fe1A N9A 2.106(3) .
Fe1A N18A 2.166(3) .
Fe1A Cl1A 2.3144(16) .
N1A C6A 1.329(6) .
N1A C2A 1.331(6) .
C2A C3A 1.394(6) .
C2A H2A 0.9300 .
C3A C4A 1.376(5) .
C3A H3A 0.9300 .
C4A C5A 1.388(5) .
C4A C7A 1.477(5) .
C5A C6A 1.369(6) .
C5A H5A 0.9300 .
C6A H6A 0.9300 .
C7A O7A 1.290(4) .
C7A N8A 1.322(4) .
N8A N9A 1.396(4) .
N9A C10A 1.290(4) .
C10A C17A 1.474(5) .
C10A C11A 1.478(5) .
C11A C16A 1.384(5) .
C11A C12A 1.389(5) .
C12A C13A 1.373(5) .
C12A H12A 0.9300 .
C13A C14A 1.376(6) .
C13A H13A 0.9300 .
C14A C15A 1.368(6) .
C14A H14A 0.9300 .
C15A C16A 1.392(5) .
C15A H15A 0.9300 .
C16A H16A 0.9300 .
C17A N18A 1.355(4) .
C17A C22A 1.380(5) .
N18A C19A 1.339(5) .
C19A C20A 1.361(6) .
C19A H19A 0.9300 .
C20A C21A 1.368(6) .
C20A H20A 0.9300 .
C21A C22A 1.371(6) .
C21A H21A 0.9300 .
C22A H22A 0.9300 .
O23A C24A 1.411(4) .
O23A Fe1A 2.021(2) 2_666
C24A H24A 0.9600 .
C24A H24B 0.9600 .
C24A H24C 0.9600 .
Fe1B O23B 1.944(2) .
Fe1B O7B 2.005(3) .
Fe1B O23B 2.064(3) 2_767
Fe1B N9B 2.115(3) .
Fe1B N18B 2.153(3) .
Fe1B Cl1B 2.2962(14) .
N1B C2B 1.315(7) .
N1B C6B 1.321(6) .
C2B C3B 1.376(6) .
C2B H2B 0.9300 .
C3B C4B 1.374(6) .
C3B H3B 0.9300 .
C4B C5B 1.383(6) .
C4B C7B 1.488(5) .
C5B C6B 1.379(6) .
C5B H5B 0.9300 .
C6B H6B 0.9300 .
C7B O7B 1.288(4) .
C7B N8B 1.314(4) .
N8B N9B 1.385(4) .
N9B C10B 1.280(4) .
C10B C17B 1.473(5) .
C10B C11B 1.485(5) .
C11B C12B 1.376(5) .
C11B C16B 1.379(5) .
C12B C13B 1.377(6) .
C12B H12B 0.9300 .
C13B C14B 1.355(6) .
C13B H13B 0.9300 .
C14B C15B 1.358(7) .
C14B H14B 0.9300 .
C15B C16B 1.378(6) .
C15B H15B 0.9300 .
C16B H16B 0.9300 .
C17B N18B 1.352(4) .
C17B C22B 1.380(5) .
N18B C19B 1.327(4) .
C19B C20B 1.381(5) .
C19B H19B 0.9300 .
C20B C21B 1.366(6) .
C20B H20B 0.9300 .
C21B C22B 1.384(5) .
C21B H21B 0.9300 .
C22B H22B 0.9300 .
O23B C24B 1.403(5) .
O23B Fe1B 2.064(3) 2_767
C24B H24D 0.9600 .
C24B H24E 0.9600 .
C24B H24F 0.9600 .
O1S C1S 1.359(7) .
O1S H1S 0.8200 .
C1S H1S1 0.9600 .
C1S H1S2 0.9600 .
C1S H1S3 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2A H2A Cl1A 0.93 2.95 3.837(4) 158.9 2_566
C6A H6A N1B 0.93 2.76 3.524(6) 140.1 2_657
C13A H13A Cl1A 0.93 2.86 3.598(4) 137.6 1_545
C21A H21A O1S 0.93 2.47 3.379(6) 165.9 1_655
C24A H24B N1A 0.96 2.69 3.543(6) 148.4 2_566
C19B H19B O7B 0.93 2.64 3.309(5) 129.0 2_767
C20B H20B Cl1A 0.93 2.83 3.447(4) 124.7 .
C21B H21B Cl1A 0.93 2.81 3.439(4) 125.9 .
C24B H24E N9B 0.96 2.74 3.136(6) 105.3 2_767
O1S H1S N8A 0.82 2.24 3.044(5) 166.9 .
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_4
C6A N1A C2A C3A 0.7(7) . .
N1A C2A C3A C4A -1.5(7) . .
C2A C3A C4A C5A 1.4(6) . .
C2A C3A C4A C7A -178.9(4) . .
C3A C4A C5A C6A -0.8(6) . .
C7A C4A C5A C6A 179.5(4) . .
C2A N1A C6A C5A 0.0(8) . .
C4A C5A C6A N1A 0.0(7) . .
C3A C4A C7A O7A -6.7(6) . .
C5A C4A C7A O7A 173.0(4) . .
C3A C4A C7A N8A 172.6(4) . .
C5A C4A C7A N8A -7.7(6) . .
N8A C7A O7A Fe1A -5.1(5) . .
C4A C7A O7A Fe1A 174.2(3) . .
O23A Fe1A O7A C7A 176.0(2) . .
O23A Fe1A O7A C7A 102.1(3) 2_666 .
N9A Fe1A O7A C7A 7.0(3) . .
N18A Fe1A O7A C7A 14.6(4) . .
Cl1A Fe1A O7A C7A -87.8(3) . .
O7A C7A N8A N9A -2.2(5) . .
C4A C7A N8A N9A 178.5(3) . .
C7A N8A N9A C10A -176.0(3) . .
C7A N8A N9A Fe1A 8.2(4) . .
O23A Fe1A N9A C10A 47.5(6) . .
O7A Fe1A N9A C10A 175.8(3) . .
O23A Fe1A N9A C10A 88.0(3) 2_666 .
N18A Fe1A N9A C10A 0.1(3) . .
Cl1A Fe1A N9A C10A -97.1(3) . .
O23A Fe1A N9A N8A -136.8(4) . .
O7A Fe1A N9A N8A -8.5(2) . .
O23A Fe1A N9A N8A -96.3(2) 2_666 .
N18A Fe1A N9A N8A 175.8(3) . .
Cl1A Fe1A N9A N8A 78.7(2) . .
N8A N9A C10A C17A -178.9(3) . .
Fe1A N9A C10A C17A -3.3(4) . .
N8A N9A C10A C11A 1.5(5) . .
Fe1A N9A C10A C11A 177.0(3) . .
N9A C10A C11A C16A -130.4(4) . .
C17A C10A C11A C16A 50.0(5) . .
N9A C10A C11A C12A 49.7(5) . .
C17A C10A C11A C12A -129.9(4) . .
C16A C11A C12A C13A 0.9(6) . .
C10A C11A C12A C13A -179.2(4) . .
C11A C12A C13A C14A 0.4(6) . .
C12A C13A C14A C15A -0.7(7) . .
C13A C14A C15A C16A -0.2(7) . .
C12A C11A C16A C15A -1.8(6) . .
C10A C11A C16A C15A 178.3(4) . .
C14A C15A C16A C11A 1.4(7) . .
N9A C10A C17A N18A 6.3(5) . .
C11A C10A C17A N18A -174.1(3) . .
N9A C10A C17A C22A -173.6(4) . .
C11A C10A C17A C22A 6.0(6) . .
C22A C17A N18A C19A -0.5(5) . .
C10A C17A N18A C19A 179.6(3) . .
C22A C17A N18A Fe1A 173.5(3) . .
C10A C17A N18A Fe1A -6.4(4) . .
O23A Fe1A N18A C19A 6.7(3) . .
O7A Fe1A N18A C19A 169.4(3) . .
O23A Fe1A N18A C19A 82.0(3) 2_666 .
N9A Fe1A N18A C19A 177.2(3) . .
Cl1A Fe1A N18A C19A -90.9(3) . .
O23A Fe1A N18A C17A -166.8(2) . .
O7A Fe1A N18A C17A -4.2(4) . .
O23A Fe1A N18A C17A -91.6(3) 2_666 .
N9A Fe1A N18A C17A 3.6(2) . .
Cl1A Fe1A N18A C17A 95.5(2) . .
C17A N18A C19A C20A -0.7(6) . .
Fe1A N18A C19A C20A -174.1(3) . .
N18A C19A C20A C21A 1.8(7) . .
C19A C20A C21A C22A -1.7(7) . .
C20A C21A C22A C17A 0.6(7) . .
N18A C17A C22A C21A 0.5(6) . .
C10A C17A C22A C21A -179.5(4) . .
O7A Fe1A O23A C24A 110.2(3) . .
O23A Fe1A O23A C24A -167.0(4) 2_666 .
N9A Fe1A O23A C24A -125.0(5) . .
N18A Fe1A O23A C24A -79.7(3) . .
Cl1A Fe1A O23A C24A 19.4(3) . .
O7A Fe1A O23A Fe1A -82.78(13) . 2_666
O23A Fe1A O23A Fe1A 0.0 2_666 2_666
N9A Fe1A O23A Fe1A 42.0(5) . 2_666
N18A Fe1A O23A Fe1A 87.28(12) . 2_666
Cl1A Fe1A O23A Fe1A -173.61(9) . 2_666
C6B N1B C2B C3B 0.8(9) . .
N1B C2B C3B C4B -0.4(9) . .
C2B C3B C4B C5B -0.9(7) . .
C2B C3B C4B C7B 177.6(5) . .
C3B C4B C5B C6B 1.8(7) . .
C7B C4B C5B C6B -176.7(4) . .
C2B N1B C6B C5B 0.2(8) . .
C4B C5B C6B N1B -1.5(8) . .
C3B C4B C7B O7B -23.1(6) . .
C5B C4B C7B O7B 155.2(4) . .
C3B C4B C7B N8B 157.8(4) . .
C5B C4B C7B N8B -23.9(6) . .
N8B C7B O7B Fe1B 2.0(5) . .
C4B C7B O7B Fe1B -177.0(3) . .
O23B Fe1B O7B C7B 164.9(3) . .
O23B Fe1B O7B C7B 90.9(3) 2_767 .
N9B Fe1B O7B C7B -0.8(3) . .
N18B Fe1B O7B C7B 6.5(4) . .
Cl1B Fe1B O7B C7B -94.1(3) . .
O7B C7B N8B N9B -2.1(5) . .
C4B C7B N8B N9B 176.9(3) . .
C7B N8B N9B C10B 175.4(4) . .
C7B N8B N9B Fe1B 1.2(4) . .
O23B Fe1B N9B C10B 77.8(6) . .
O7B Fe1B N9B C10B -174.6(3) . .
O23B Fe1B N9B C10B 95.3(3) 2_767 .
N18B Fe1B N9B C10B 9.4(3) . .
Cl1B Fe1B N9B C10B -77.1(3) . .
O23B Fe1B N9B N8B -107.8(5) . .
O7B Fe1B N9B N8B -0.3(2) . .
O23B Fe1B N9B N8B -90.4(3) 2_767 .
N18B Fe1B N9B N8B -176.3(3) . .
Cl1B Fe1B N9B N8B 97.2(2) . .
N8B N9B C10B C17B 176.4(3) . .
Fe1B N9B C10B C17B -9.5(4) . .
N8B N9B C10B C11B -0.3(6) . .
Fe1B N9B C10B C11B 173.8(3) . .
N9B C10B C11B C12B 67.1(5) . .
C17B C10B C11B C12B -109.4(4) . .
N9B C10B C11B C16B -115.4(5) . .
C17B C10B C11B C16B 68.1(5) . .
C16B C11B C12B C13B -1.2(6) . .
C10B C11B C12B C13B 176.3(4) . .
C11B C12B C13B C14B 0.9(7) . .
C12B C13B C14B C15B 0.3(7) . .
C13B C14B C15B C16B -1.1(7) . .
C14B C15B C16B C11B 0.7(7) . .
C12B C11B C16B C15B 0.4(6) . .
C10B C11B C16B C15B -177.1(4) . .
N9B C10B C17B N18B 2.6(5) . .
C11B C10B C17B N18B 179.5(3) . .
N9B C10B C17B C22B -175.0(4) . .
C11B C10B C17B C22B 1.9(6) . .
C22B C17B N18B C19B 0.9(6) . .
C10B C17B N18B C19B -176.8(3) . .
C22B C17B N18B Fe1B -177.3(3) . .
C10B C17B N18B Fe1B 5.0(4) . .
O23B Fe1B N18B C19B 8.2(3) . .
O7B Fe1B N18B C19B 167.5(3) . .
O23B Fe1B N18B C19B 81.9(3) 2_767 .
N9B Fe1B N18B C19B 174.8(3) . .
Cl1B Fe1B N18B C19B -89.0(3) . .
O23B Fe1B N18B C17B -173.8(3) . .
O7B Fe1B N18B C17B -14.5(4) . .
O23B Fe1B N18B C17B -100.0(3) 2_767 .
N9B Fe1B N18B C17B -7.2(3) . .
Cl1B Fe1B N18B C17B 89.1(3) . .
C17B N18B C19B C20B 0.6(6) . .
Fe1B N18B C19B C20B 178.5(3) . .
N18B C19B C20B C21B -2.1(6) . .
C19B C20B C21B C22B 2.1(6) . .
N18B C17B C22B C21B -0.8(6) . .
C10B C17B C22B C21B 176.7(4) . .
C20B C21B C22B C17B -0.8(6) . .
O7B Fe1B O23B C24B 95.5(4) . .
O23B Fe1B O23B C24B -179.3(4) 2_767 .
N9B Fe1B O23B C24B -161.2(5) . .
N18B Fe1B O23B C24B -95.9(4) . .
Cl1B Fe1B O23B C24B -6.4(4) . .
O7B Fe1B O23B Fe1B -85.16(14) . 2_767
O23B Fe1B O23B Fe1B 0.0 2_767 2_767
N9B Fe1B O23B Fe1B 18.1(5) . 2_767
N18B Fe1B O23B Fe1B 83.43(13) . 2_767
Cl1B Fe1B O23B Fe1B 172.94(9) . 2_767
