#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306020.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_4306020
loop_
_publ_author_name
'Chuanjiang Hu'
'Bruce C. Noll'
'Charles E. Schulz'
'W. Robert Scheidt'
_publ_section_title
;
Hydrogen Bonding Influence of 1,10-Phenanthroline on Five-Coordinate
High-Spin Imidazole-Ligated Iron(II) Porphyrinates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8884
_journal_page_last               8895
_journal_paper_doi               10.1021/ic8009496
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '2(C48 H34 Fe N6), 2(C12 H8 N2), 2(C6 H5 Cl)'
_chemical_formula_sum            'C132 H94 Cl2 Fe2 N16'
_chemical_formula_weight         2086.83
_chemical_melting_point          ?
_chemical_name_common            '[Fe(TPP)(2-MeHIm)]Phenanthroline'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.726(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.6264(9)
_cell_length_b                   18.7689(7)
_cell_length_c                   23.2011(8)
_cell_measurement_reflns_used    8002
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1366
_cell_measurement_theta_min      2.3357
_cell_volume                     10270.1(7)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT/XPREP (Bruker,2007; Sheldrick, 2008)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'XCIF (Sheldrick, 2008)/enCIFER (CCDC, 2005)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            130581
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  0.9282
_exptl_absorpt_correction_T_min  0.8765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1459
_refine_ls_number_reflns         23997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0678
_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)+(0.0033P)²+49.7746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                20261
_reflns_number_total             23997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8009496_si_002_2.cif
_cod_data_source_block           '[Fe(TPP)(2-MeHIm)](1,10-phenathroline)FormB'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        10270.1(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4306020
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.379965(18) 0.26173(2) 0.257932(19) 0.01396(9) Uani 1 1 d . . .
N11 N 0.29555(11) 0.25015(14) 0.20708(11) 0.0179(5) Uani 1 1 d . . .
N12 N 0.39525(11) 0.31556(15) 0.18599(12) 0.0176(5) Uani 1 1 d . . .
N13 N 0.46748(11) 0.24595(14) 0.29105(11) 0.0166(5) Uani 1 1 d . . .
N14 N 0.36817(11) 0.17629(14) 0.30950(12) 0.0165(5) Uani 1 1 d . . .
C1A1 C 0.25485(13) 0.20944(17) 0.22123(14) 0.0190(6) Uani 1 1 d . . .
C1A2 C 0.26964(14) 0.28341(18) 0.15320(14) 0.0201(6) Uani 1 1 d . A .
C1A3 C 0.35560(14) 0.33899(18) 0.13489(14) 0.0197(6) Uani 1 1 d . A .
C1A4 C 0.44664(14) 0.34141(17) 0.18304(14) 0.0190(6) Uani 1 1 d . . .
C1A5 C 0.50881(13) 0.28406(17) 0.27569(14) 0.0170(6) Uani 1 1 d . . .
C1A6 C 0.49394(13) 0.20926(16) 0.34275(13) 0.0160(6) Uani 1 1 d . B .
C1A7 C 0.40851(13) 0.15118(16) 0.35964(14) 0.0166(6) Uani 1 1 d . B .
C1A8 C 0.31683(13) 0.15098(16) 0.31343(14) 0.0175(6) Uani 1 1 d . . .
C1B1 C 0.20098(15) 0.2182(2) 0.17520(15) 0.0248(7) Uani 1 1 d . . .
H1B1 H 0.1660 0.1962 0.1744 0.030 Uiso 1 1 calc R . .
C1B2 C 0.21001(14) 0.2637(2) 0.13380(15) 0.0245(7) Uani 1 1 d . . .
H1B2 H 0.1825 0.2798 0.0985 0.029 Uiso 1 1 calc R . .
C1B3 C 0.38244(15) 0.37933(19) 0.09833(15) 0.0241(7) Uani 1 1 d . . .
H1B3 H 0.3644 0.4009 0.0606 0.029 Uiso 1 1 calc R . .
C1B4 C 0.43881(15) 0.38077(18) 0.12796(15) 0.0221(7) Uani 1 1 d . . .
H1B4 H 0.4676 0.4035 0.1148 0.027 Uiso 1 1 calc R . .
C1B5 C 0.56305(14) 0.27087(18) 0.31937(15) 0.0202(6) Uani 1 1 d . . .
H1B5 H 0.5984 0.2911 0.3193 0.024 Uiso 1 1 calc R . .
C1B6 C 0.55422(13) 0.22453(17) 0.36035(15) 0.0198(6) Uani 1 1 d . . .
H1B6 H 0.5821 0.2056 0.3941 0.024 Uiso 1 1 calc R . .
C1B7 C 0.38163(14) 0.10964(17) 0.39601(15) 0.0198(6) Uani 1 1 d . . .
H1B7 H 0.4000 0.0865 0.4329 0.024 Uiso 1 1 calc R . .
C1B8 C 0.32510(14) 0.10976(17) 0.36762(14) 0.0194(6) Uani 1 1 d . . .
H1B8 H 0.2965 0.0870 0.3810 0.023 Uiso 1 1 calc R . .
C1M1 C 0.29679(14) 0.32590(18) 0.12059(14) 0.0198(6) Uani 1 1 d . . .
C1M2 C 0.49944(13) 0.32917(17) 0.22550(14) 0.0171(6) Uani 1 1 d . . .
C1M3 C 0.46732(13) 0.16459(17) 0.37472(14) 0.0167(6) Uani 1 1 d . . .
C1M4 C 0.26366(13) 0.16422(17) 0.27119(14) 0.0182(6) Uani 1 1 d . . .
N15 N 0.38134(11) 0.34733(14) 0.31831(12) 0.0169(5) Uani 1 1 d . . .
N16 N 0.35949(12) 0.43116(16) 0.37477(13) 0.0227(6) Uani 1 1 d . . .
H16L H 0.3393 0.4581 0.3919 0.027 Uiso 1 1 calc R . .
C11L C 0.33947(14) 0.37770(17) 0.33562(14) 0.0194(6) Uani 1 1 d . . .
C12L C 0.41697(15) 0.43621(19) 0.38323(16) 0.0256(7) Uani 1 1 d . . .
H12L H 0.4424 0.4691 0.4083 0.031 Uiso 1 1 calc R . .
C13L C 0.43002(14) 0.38425(18) 0.34831(16) 0.0226(7) Uani 1 1 d . . .
H13L H 0.4669 0.3748 0.3450 0.027 Uiso 1 1 calc R . .
C14L C 0.27890(15) 0.3564(2) 0.31547(17) 0.0276(8) Uani 1 1 d . . .
H14C H 0.2655 0.3569 0.2714 0.041 Uiso 1 1 calc R . .
H14D H 0.2564 0.3900 0.3316 0.041 Uiso 1 1 calc R . .
H14E H 0.2748 0.3083 0.3301 0.041 Uiso 1 1 calc R . .
C11A C 0.2557(2) 0.3556(3) 0.0634(3) 0.0206(10) Uani 0.496(5) 1 d PG A 1
C12A C 0.2553(3) 0.3309(3) 0.0068(3) 0.026(3) Uani 0.496(5) 1 d PG A 1
H12A H 0.2810 0.2947 0.0032 0.031 Uiso 0.496(5) 1 calc PR A 1
C13A C 0.2173(3) 0.3593(4) -0.0444(2) 0.0339(10) Uani 0.496(5) 1 d PG A 1
H13A H 0.2171 0.3425 -0.0831 0.041 Uiso 0.496(5) 1 calc PR A 1
C14A C 0.1797(2) 0.4124(4) -0.03903(19) 0.036(2) Uani 0.496(5) 1 d PG A 1
H14A H 0.1538 0.4318 -0.0740 0.043 Uiso 0.496(5) 1 calc PR A 1
C15A C 0.1801(2) 0.4371(3) 0.0176(2) 0.035(2) Uani 0.496(5) 1 d PG A 1
H15A H 0.1544 0.4734 0.0212 0.042 Uiso 0.496(5) 1 calc PR A 1
C16A C 0.2181(2) 0.4087(3) 0.06880(18) 0.0271(17) Uani 0.496(5) 1 d PG A 1
H16A H 0.2183 0.4256 0.1075 0.033 Uiso 0.496(5) 1 calc PR A 1
C11B C 0.2646(3) 0.3639(3) 0.0636(3) 0.0206(10) Uani 0.504(5) 1 d PG A 2
C12B C 0.2407(3) 0.3223(2) 0.0131(3) 0.024(2) Uani 0.504(5) 1 d PG A 2
H12B H 0.2436 0.2719 0.0157 0.029 Uiso 0.504(5) 1 calc PR A 2
C13B C 0.2127(3) 0.3545(3) -0.0413(3) 0.0339(10) Uani 0.504(5) 1 d PG A 2
H13B H 0.1963 0.3261 -0.0758 0.041 Uiso 0.504(5) 1 calc PR A 2
C14B C 0.2085(2) 0.4283(3) -0.04510(17) 0.0297(18) Uani 0.504(5) 1 d PG A 2
H14B H 0.1893 0.4504 -0.0823 0.036 Uiso 0.504(5) 1 calc PR A 2
C15B C 0.2323(2) 0.4699(2) 0.0054(2) 0.0311(18) Uani 0.504(5) 1 d PG A 2
H15B H 0.2295 0.5204 0.0028 0.037 Uiso 0.504(5) 1 calc PR A 2
C16B C 0.2604(2) 0.4377(3) 0.05977(18) 0.0269(16) Uani 0.504(5) 1 d PG A 2
H16B H 0.2767 0.4662 0.0943 0.032 Uiso 0.504(5) 1 calc PR A 2
C21 C 0.54971(14) 0.36731(19) 0.21627(14) 0.0211(7) Uani 1 1 d . . .
C22 C 0.55362(16) 0.4415(2) 0.22184(16) 0.0270(7) Uani 1 1 d . . .
H22 H 0.5245 0.4675 0.2318 0.032 Uiso 1 1 calc R . .
C23 C 0.60023(17) 0.4774(2) 0.21285(17) 0.0332(9) Uani 1 1 d . . .
H23 H 0.6027 0.5278 0.2165 0.040 Uiso 1 1 calc R . .
C24 C 0.64278(16) 0.4396(2) 0.19860(17) 0.0338(9) Uani 1 1 d . . .
H24 H 0.6745 0.4640 0.1925 0.041 Uiso 1 1 calc R . .
C25 C 0.63931(15) 0.3665(2) 0.19314(16) 0.0313(8) Uani 1 1 d . . .
H25 H 0.6686 0.3406 0.1832 0.038 Uiso 1 1 calc R . .
C26 C 0.59305(14) 0.3306(2) 0.20212(15) 0.0234(7) Uani 1 1 d . . .
H26 H 0.5911 0.2801 0.1985 0.028 Uiso 1 1 calc R . .
C31A C 0.5047(3) 0.1294(3) 0.4302(3) 0.0174(6) Uani 0.522(12) 1 d PG B 1
C32A C 0.5286(4) 0.1695(2) 0.4816(4) 0.019(2) Uani 0.522(12) 1 d PG B 1
H32A H 0.5250 0.2199 0.4803 0.023 Uiso 0.522(12) 1 calc PR B 1
C33A C 0.5578(4) 0.1358(4) 0.5349(3) 0.0304(8) Uani 0.522(12) 1 d PG B 1
H33A H 0.5741 0.1633 0.5700 0.036 Uiso 0.522(12) 1 calc PR B 1
C34A C 0.5631(3) 0.0621(4) 0.5368(2) 0.035(2) Uani 0.522(12) 1 d PG B 1
H34A H 0.5830 0.0391 0.5732 0.042 Uiso 0.522(12) 1 calc PR B 1
C35A C 0.5392(4) 0.0220(2) 0.4854(3) 0.036(3) Uani 0.522(12) 1 d PG B 1
H35A H 0.5428 -0.0284 0.4867 0.043 Uiso 0.522(12) 1 calc PR B 1
C36A C 0.5100(3) 0.0556(3) 0.4321(2) 0.029(2) Uani 0.522(12) 1 d PG B 1
H36A H 0.4937 0.0282 0.3969 0.035 Uiso 0.522(12) 1 calc PR B 1
C31B C 0.5050(3) 0.1283(4) 0.4299(4) 0.0174(6) Uani 0.478(12) 1 d PG B 2
C32B C 0.5165(5) 0.1612(4) 0.4858(5) 0.030(3) Uani 0.478(12) 1 d PG B 2
H32B H 0.4969 0.2034 0.4904 0.036 Uiso 0.478(12) 1 calc PR B 2
C33B C 0.5568(4) 0.1322(4) 0.5351(3) 0.0304(8) Uani 0.478(12) 1 d PG B 2
H33B H 0.5647 0.1547 0.5733 0.036 Uiso 0.478(12) 1 calc PR B 2
C34B C 0.5855(3) 0.0704(4) 0.5284(2) 0.0218(19) Uani 0.478(12) 1 d PG B 2
H34B H 0.6130 0.0506 0.5621 0.026 Uiso 0.478(12) 1 calc PR B 2
C35B C 0.5739(4) 0.0376(4) 0.4725(2) 0.032(3) Uani 0.478(12) 1 d PG B 2
H35B H 0.5936 -0.0047 0.4680 0.038 Uiso 0.478(12) 1 calc PR B 2
C36B C 0.5337(3) 0.0665(4) 0.4232(2) 0.023(2) Uani 0.478(12) 1 d PG B 2
H36B H 0.5258 0.0441 0.3850 0.027 Uiso 0.478(12) 1 calc PR B 2
C41 C 0.21377(14) 0.12499(18) 0.27974(14) 0.0198(6) Uani 1 1 d . . .
C42 C 0.21126(14) 0.05054(18) 0.27539(16) 0.0230(7) Uani 1 1 d . . .
H42 H 0.2409 0.0256 0.2655 0.028 Uiso 1 1 calc R . .
C43 C 0.16660(15) 0.01240(19) 0.28520(16) 0.0253(7) Uani 1 1 d . . .
H43 H 0.1658 -0.0381 0.2822 0.030 Uiso 1 1 calc R . .
C44 C 0.12324(15) 0.0481(2) 0.29937(16) 0.0268(8) Uani 1 1 d . . .
H44 H 0.0926 0.0221 0.3063 0.032 Uiso 1 1 calc R . .
C45 C 0.12402(15) 0.1212(2) 0.30354(16) 0.0272(8) Uani 1 1 d . . .
H45 H 0.0940 0.1455 0.3133 0.033 Uiso 1 1 calc R . .
C46 C 0.16907(14) 0.15983(19) 0.29340(15) 0.0229(7) Uani 1 1 d . . .
H46 H 0.1691 0.2104 0.2959 0.027 Uiso 1 1 calc R . .
Fe2 Fe 0.127598(18) 0.75612(2) 0.243073(19) 0.01367(9) Uani 1 1 d . . .
N21 N 0.04065(11) 0.75249(14) 0.20162(12) 0.0176(5) Uani 1 1 d . . .
N22 N 0.13639(11) 0.67076(14) 0.18913(12) 0.0182(5) Uani 1 1 d . . .
N23 N 0.20773(11) 0.73155(14) 0.30026(12) 0.0175(5) Uani 1 1 d . . .
N24 N 0.11110(11) 0.81149(14) 0.31357(11) 0.0162(5) Uani 1 1 d . . .
C2A1 C 0.00056(13) 0.79461(17) 0.21520(14) 0.0172(6) Uani 1 1 d . . .
C2A2 C 0.01380(13) 0.71720(17) 0.14911(14) 0.0176(6) Uani 1 1 d . C .
C2A3 C 0.09715(14) 0.65075(17) 0.13630(15) 0.0199(6) Uani 1 1 d . C .
C2A4 C 0.18770(14) 0.64126(18) 0.18862(16) 0.0221(7) Uani 1 1 d . . .
C2A5 C 0.24724(13) 0.68662(18) 0.28765(16) 0.0206(7) Uani 1 1 d . . .
C2A6 C 0.23258(13) 0.75954(18) 0.35632(14) 0.0192(6) Uani 1 1 d . D .
C2A7 C 0.14987(13) 0.83046(17) 0.36701(14) 0.0175(6) Uani 1 1 d . D .
C2A8 C 0.06140(13) 0.84554(17) 0.31211(14) 0.0174(6) Uani 1 1 d . . .
C2B1 C -0.05331(14) 0.78623(18) 0.16935(15) 0.0209(7) Uani 1 1 d . . .
H2B1 H -0.0878 0.8099 0.1679 0.025 Uiso 1 1 calc R . .
C2B2 C -0.04520(14) 0.73857(19) 0.12911(15) 0.0220(7) Uani 1 1 d . . .
H2B2 H -0.0730 0.7221 0.0942 0.026 Uiso 1 1 calc R . .
C2B3 C 0.12444(15) 0.60825(19) 0.10100(16) 0.0245(7) Uani 1 1 d . . .
H2B3 H 0.1068 0.5879 0.0627 0.029 Uiso 1 1 calc R . .
C2B4 C 0.17991(15) 0.60271(19) 0.13261(18) 0.0272(8) Uani 1 1 d . . .
H2B4 H 0.2084 0.5781 0.1204 0.033 Uiso 1 1 calc R . .
C2B5 C 0.29831(14) 0.6863(2) 0.33791(16) 0.0251(7) Uani 1 1 d . . .
H2B5 H 0.3318 0.6598 0.3407 0.030 Uiso 1 1 calc R . .
C2B6 C 0.28942(14) 0.7306(2) 0.37994(16) 0.0262(7) Uani 1 1 d . . .
H2B6 H 0.3155 0.7410 0.4180 0.031 Uiso 1 1 calc R . .
C2B7 C 0.12336(14) 0.87707(18) 0.40006(15) 0.0211(7) Uani 1 1 d . . .
H2B7 H 0.1408 0.8975 0.4384 0.025 Uiso 1 1 calc R . .
C2B8 C 0.06881(14) 0.88647(18) 0.36630(15) 0.0206(7) Uani 1 1 d . . .
H2B8 H 0.0409 0.9147 0.3765 0.025 Uiso 1 1 calc R . .
C2M1 C 0.03933(14) 0.66939(17) 0.11854(14) 0.0180(6) Uani 1 1 d . . .
C2M2 C 0.23886(14) 0.64652(17) 0.23468(16) 0.0217(7) Uani 1 1 d . . .
C2M3 C 0.20671(13) 0.80721(19) 0.38691(14) 0.0198(6) Uani 1 1 d . . .
C2M4 C 0.00985(13) 0.83943(17) 0.26540(14) 0.0163(6) Uani 1 1 d . . .
N25 N 0.15755(12) 0.84091(16) 0.20007(13) 0.0226(6) Uani 1 1 d . . .
N26 N 0.16966(14) 0.93304(16) 0.14655(14) 0.0268(6) Uani 1 1 d . . .
H26L H 0.1618 0.9689 0.1211 0.032 Uiso 1 1 calc R . .
C21L C 0.13211(16) 0.89059(19) 0.16081(16) 0.0252(7) Uani 1 1 d . . .
C22L C 0.22351(17) 0.9105(2) 0.17903(17) 0.0311(8) Uani 1 1 d . . .
H22L H 0.2587 0.9309 0.1786 0.037 Uiso 1 1 calc R . .
C23L C 0.21584(15) 0.8541(2) 0.21106(16) 0.0276(8) Uani 1 1 d . . .
H23L H 0.2454 0.8270 0.2373 0.033 Uiso 1 1 calc R . .
C24L C 0.06998(17) 0.9010(2) 0.13785(19) 0.0366(9) Uani 1 1 d . . .
H24C H 0.0524 0.8580 0.1164 0.055 Uiso 1 1 calc R . .
H24D H 0.0618 0.9417 0.1103 0.055 Uiso 1 1 calc R . .
H24E H 0.0545 0.9100 0.1717 0.055 Uiso 1 1 calc R . .
C51A C 0.0054(3) 0.6342(3) 0.0631(3) 0.0196(9) Uani 0.505(6) 1 d PG C 1
C52A C -0.0184(4) 0.6752(2) 0.0122(3) 0.025(3) Uani 0.505(6) 1 d PG C 1
H52A H -0.0147 0.7256 0.0142 0.030 Uiso 0.505(6) 1 calc PR C 1
C53A C -0.0475(3) 0.6425(3) -0.0415(3) 0.039(5) Uani 0.505(6) 1 d PG C 1
H53A H -0.0638 0.6705 -0.0763 0.047 Uiso 0.505(6) 1 calc PR C 1
C54A C -0.0529(2) 0.5687(3) -0.04432(18) 0.0332(19) Uani 0.505(6) 1 d PG C 1
H54A H -0.0729 0.5463 -0.0810 0.040 Uiso 0.505(6) 1 calc PR C 1
C55A C -0.0291(2) 0.5277(2) 0.0066(2) 0.0311(18) Uani 0.505(6) 1 d PG . 1
H55A H -0.0328 0.4773 0.0047 0.037 Uiso 0.505(6) 1 calc PR C 1
C56A C 0.0000(2) 0.5605(3) 0.06031(19) 0.0238(16) Uani 0.505(6) 1 d PG C 1
H56A H 0.0163 0.5324 0.0951 0.029 Uiso 0.505(6) 1 calc PR C 1
C51B C -0.0028(3) 0.6367(3) 0.0621(3) 0.0196(9) Uani 0.495(6) 1 d PG C 2
C52B C -0.0089(4) 0.6625(4) 0.0044(3) 0.031(3) Uani 0.495(6) 1 d PG C 2
H52B H 0.0156 0.6989 -0.0019 0.037 Uiso 0.495(6) 1 calc PR C 2
C53B C -0.0508(3) 0.6349(4) -0.0441(3) 0.031(4) Uani 0.495(6) 1 d PG C 2
H53B H -0.0550 0.6526 -0.0836 0.037 Uiso 0.495(6) 1 calc PR C 2
C54B C -0.0866(2) 0.5816(4) -0.0350(2) 0.038(2) Uani 0.495(6) 1 d PG C 2
H54B H -0.1153 0.5628 -0.0682 0.046 Uiso 0.495(6) 1 calc PR C 2
C55B C -0.0805(2) 0.5558(3) 0.0227(2) 0.037(2) Uani 0.495(6) 1 d PG C 2
H55B H -0.1050 0.5194 0.0289 0.044 Uiso 0.495(6) 1 calc PR C 2
C56B C -0.0386(2) 0.5833(3) 0.07122(19) 0.0288(18) Uani 0.495(6) 1 d PG C 2
H56B H -0.0344 0.5657 0.1106 0.035 Uiso 0.495(6) 1 calc PR C 2
C61 C 0.28837(14) 0.60462(19) 0.22771(16) 0.0234(7) Uani 1 1 d . . .
C62 C 0.28669(16) 0.53044(19) 0.22501(17) 0.0272(8) Uani 1 1 d . . .
H62 H 0.2534 0.5063 0.2270 0.033 Uiso 1 1 calc R . .
C63 C 0.33263(16) 0.4912(2) 0.21948(17) 0.0283(8) Uani 1 1 d . . .
H63 H 0.3306 0.4406 0.2178 0.034 Uiso 1 1 calc R . .
C64 C 0.38171(16) 0.5258(2) 0.21642(17) 0.0306(8) Uani 1 1 d . . .
H64 H 0.4133 0.4991 0.2127 0.037 Uiso 1 1 calc R . .
C65 C 0.38410(15) 0.5989(2) 0.21880(17) 0.0307(8) Uani 1 1 d . . .
H65 H 0.4176 0.6225 0.2167 0.037 Uiso 1 1 calc R . .
C66 C 0.33806(15) 0.6388(2) 0.22421(17) 0.0261(7) Uani 1 1 d . . .
H66 H 0.3403 0.6894 0.2255 0.031 Uiso 1 1 calc R . .
C71A C 0.2410(2) 0.8458(3) 0.44449(17) 0.017(2) Uani 0.492(5) 1 d PG D 1
C72A C 0.2521(2) 0.9185(2) 0.44616(17) 0.0248(16) Uani 0.492(5) 1 d PG D 1
H72A H 0.2394 0.9461 0.4105 0.030 Uiso 0.492(5) 1 calc PR D 1
C73A C 0.2817(2) 0.9507(2) 0.5000(2) 0.0332(19) Uani 0.492(5) 1 d PG D 1
H73A H 0.2893 1.0004 0.5011 0.040 Uiso 0.492(5) 1 calc PR D 1
C74A C 0.3002(2) 0.9102(3) 0.55213(17) 0.0345(15) Uani 0.492(5) 1 d PG D 1
H74A H 0.3205 0.9322 0.5889 0.041 Uiso 0.492(5) 1 calc PR D 1
C75A C 0.2891(2) 0.8375(3) 0.55045(18) 0.0283(18) Uani 0.492(5) 1 d PG D 1
H75A H 0.3018 0.8098 0.5861 0.034 Uiso 0.492(5) 1 calc PR D 1
C76A C 0.2595(2) 0.8052(2) 0.4966(2) 0.0242(16) Uani 0.492(5) 1 d PG D 1
H76A H 0.2520 0.7556 0.4955 0.029 Uiso 0.492(5) 1 calc PR D 1
C71B C 0.24228(19) 0.8242(3) 0.44933(16) 0.020(2) Uani 0.508(5) 1 d PG D 2
C72B C 0.2911(2) 0.8647(3) 0.45713(18) 0.0293(17) Uani 0.508(5) 1 d PG D 2
H72B H 0.3024 0.8795 0.4231 0.035 Uiso 0.508(5) 1 calc PR D 2
C73B C 0.32345(17) 0.8837(3) 0.5147(2) 0.036(2) Uani 0.508(5) 1 d PG D 2
H73B H 0.3568 0.9114 0.5200 0.044 Uiso 0.508(5) 1 calc PR D 2
C74B C 0.3070(2) 0.8621(3) 0.56446(17) 0.0345(15) Uani 0.508(5) 1 d PG D 2
H74B H 0.3291 0.8750 0.6038 0.041 Uiso 0.508(5) 1 calc PR D 2
C75B C 0.2581(2) 0.8216(3) 0.55666(17) 0.0332(19) Uani 0.508(5) 1 d PG D 2
H75B H 0.2468 0.8068 0.5907 0.040 Uiso 0.508(5) 1 calc PR D 2
C76B C 0.22578(18) 0.8026(3) 0.4991(2) 0.0250(15) Uani 0.508(5) 1 d PG D 2
H76B H 0.1924 0.7749 0.4938 0.030 Uiso 0.508(5) 1 calc PR D 2
C81 C -0.03799(14) 0.88545(19) 0.27090(14) 0.0212(7) Uani 1 1 d . . .
C82 C -0.08557(15) 0.8573(2) 0.28320(16) 0.0297(8) Uani 1 1 d . . .
H82 H -0.0886 0.8072 0.2876 0.036 Uiso 1 1 calc R . .
C83 C -0.12885(16) 0.9018(3) 0.28908(18) 0.0398(10) Uani 1 1 d . . .
H83 H -0.1611 0.8822 0.2979 0.048 Uiso 1 1 calc R . .
C84 C -0.12490(18) 0.9752(3) 0.28197(19) 0.0429(11) Uani 1 1 d . . .
H84 H -0.1544 1.0056 0.2860 0.051 Uiso 1 1 calc R . .
C85 C -0.07847(18) 1.0035(2) 0.26914(18) 0.0369(10) Uani 1 1 d . . .
H85 H -0.0760 1.0535 0.2641 0.044 Uiso 1 1 calc R . .
C86 C -0.03474(16) 0.95915(19) 0.26347(16) 0.0271(8) Uani 1 1 d . . .
H86 H -0.0026 0.9791 0.2545 0.032 Uiso 1 1 calc R . .
N1S N 0.27893(13) 0.52786(16) 0.40783(13) 0.0238(6) Uani 1 1 d . . .
N2S N 0.37725(12) 0.50456(16) 0.49797(14) 0.0257(6) Uani 1 1 d . . .
C1S C 0.23167(16) 0.5417(2) 0.36475(17) 0.0284(8) Uani 1 1 d . . .
H1S H 0.2280 0.5225 0.3259 0.034 Uiso 1 1 calc R . .
C2S C 0.18680(16) 0.5827(2) 0.37237(17) 0.0293(8) Uani 1 1 d . . .
H2S H 0.1539 0.5911 0.3397 0.035 Uiso 1 1 calc R . .
C3S C 0.19149(15) 0.61034(19) 0.42791(17) 0.0270(7) Uani 1 1 d . . .
H3S H 0.1617 0.6384 0.4344 0.032 Uiso 1 1 calc R . .
C4S C 0.24042(14) 0.59724(18) 0.47534(16) 0.0216(7) Uani 1 1 d . . .
C5S C 0.24819(16) 0.62525(19) 0.53455(17) 0.0274(8) Uani 1 1 d . . .
H5S H 0.2186 0.6521 0.5428 0.033 Uiso 1 1 calc R . .
C6S C 0.29675(17) 0.6143(2) 0.57881(17) 0.0300(8) Uani 1 1 d . . .
H6S H 0.3013 0.6346 0.6174 0.036 Uiso 1 1 calc R . .
C7S C 0.34175(15) 0.57218(18) 0.56822(16) 0.0240(7) Uani 1 1 d . . .
C8S C 0.39230(16) 0.5579(2) 0.61430(17) 0.0297(8) Uani 1 1 d . . .
H8S H 0.3976 0.5761 0.6537 0.036 Uiso 1 1 calc R . .
C9S C 0.43334(16) 0.5175(2) 0.60132(19) 0.0317(8) Uani 1 1 d . . .
H9S H 0.4675 0.5066 0.6316 0.038 Uiso 1 1 calc R . .
C10S C 0.42406(16) 0.4925(2) 0.54250(19) 0.0317(8) Uani 1 1 d . . .
H10S H 0.4532 0.4651 0.5338 0.038 Uiso 1 1 calc R . .
C11S C 0.33608(14) 0.54342(17) 0.51085(16) 0.0207(7) Uani 1 1 d . . .
C12S C 0.28404(14) 0.55598(17) 0.46308(15) 0.0187(6) Uani 1 1 d . . .
N3S N 0.13220(13) 1.01248(16) 0.02923(14) 0.0258(6) Uani 1 1 d . . .
N4S N 0.23355(13) 1.05418(16) 0.10638(13) 0.0247(6) Uani 1 1 d . . .
C13S C 0.08392(16) 0.9907(2) -0.00946(18) 0.0302(8) Uani 1 1 d . . .
H13S H 0.0590 0.9625 0.0057 0.036 Uiso 1 1 calc R . .
C14S C 0.06756(16) 1.0064(2) -0.07053(18) 0.0309(8) Uani 1 1 d . . .
H14S H 0.0329 0.9885 -0.0961 0.037 Uiso 1 1 calc R . .
C15S C 0.10196(16) 1.0478(2) -0.09319(17) 0.0282(8) Uani 1 1 d . . .
H15S H 0.0914 1.0597 -0.1347 0.034 Uiso 1 1 calc R . .
C16S C 0.15363(15) 1.07286(18) -0.05393(16) 0.0234(7) Uani 1 1 d . . .
C17S C 0.19258(16) 1.1154(2) -0.07486(16) 0.0284(8) Uani 1 1 d . . .
H17S H 0.1829 1.1295 -0.1159 0.034 Uiso 1 1 calc R . .
C18S C 0.24285(17) 1.1356(2) -0.03690(17) 0.0295(8) Uani 1 1 d . . .
H18S H 0.2682 1.1633 -0.0517 0.035 Uiso 1 1 calc R . .
C19S C 0.25850(14) 1.11586(18) 0.02541(16) 0.0222(7) Uani 1 1 d . . .
C20S C 0.31086(15) 1.1358(2) 0.06571(17) 0.0270(7) Uani 1 1 d . . .
H20S H 0.3371 1.1634 0.0522 0.032 Uiso 1 1 calc R . .
C21S C 0.32335(16) 1.1150(2) 0.12414(17) 0.0294(8) Uani 1 1 d . . .
H21S H 0.3585 1.1276 0.1520 0.035 Uiso 1 1 calc R . .
C22S C 0.28339(16) 1.0747(2) 0.14248(16) 0.0284(8) Uani 1 1 d . . .
H22S H 0.2926 1.0612 0.1836 0.034 Uiso 1 1 calc R . .
C23S C 0.22093(14) 1.07500(17) 0.04784(15) 0.0198(6) Uani 1 1 d . . .
C24S C 0.16694(14) 1.05272(18) 0.00677(15) 0.0210(7) Uani 1 1 d . . .
Cl1S Cl 0.40101(5) 0.22734(6) -0.02150(5) 0.0413(2) Uani 1 1 d . . .
C31S C 0.45613(16) 0.19118(19) 0.03581(18) 0.0287(8) Uani 1 1 d . . .
C32S C 0.50135(17) 0.1589(2) 0.02088(18) 0.0303(8) Uani 1 1 d . . .
H32S H 0.5022 0.1569 -0.0198 0.036 Uiso 1 1 calc R . .
C33S C 0.54509(17) 0.1297(2) 0.0666(2) 0.0340(9) Uani 1 1 d . . .
H33S H 0.5764 0.1079 0.0572 0.041 Uiso 1 1 calc R . .
C34S C 0.54346(17) 0.1320(2) 0.12563(19) 0.0336(9) Uani 1 1 d . . .
H34S H 0.5729 0.1106 0.1565 0.040 Uiso 1 1 calc R . .
C35S C 0.49842(16) 0.1659(2) 0.13981(18) 0.0302(8) Uani 1 1 d . . .
H35S H 0.4977 0.1682 0.1805 0.036 Uiso 1 1 calc R . .
C36S C 0.45484(16) 0.1961(2) 0.09478(17) 0.0287(8) Uani 1 1 d . . .
H36S H 0.4245 0.2198 0.1043 0.034 Uiso 1 1 calc R . .
Cl2S Cl 0.09391(5) 0.70715(7) 0.50858(7) 0.0589(4) Uani 1 1 d . . .
C41S C 0.03857(18) 0.6815(2) 0.4458(2) 0.0366(9) Uani 1 1 d . . .
C42S C 0.04353(19) 0.6899(2) 0.3890(2) 0.0425(11) Uani 1 1 d . . .
H42S H 0.0764 0.7115 0.3830 0.051 Uiso 1 1 calc R . .
C43S C -0.0001(2) 0.6666(3) 0.3406(2) 0.0459(12) Uani 1 1 d . . .
H43S H 0.0030 0.6720 0.3009 0.055 Uiso 1 1 calc R . .
C44S C -0.0487(2) 0.6351(2) 0.3492(2) 0.0421(10) Uani 1 1 d . . .
H44S H -0.0782 0.6186 0.3158 0.051 Uiso 1 1 calc R . .
C45S C -0.05312(18) 0.6284(2) 0.4067(2) 0.0371(9) Uani 1 1 d . . .
H45S H -0.0863 0.6078 0.4127 0.045 Uiso 1 1 calc R . .
C46S C -0.01001(17) 0.6513(2) 0.45588(19) 0.0346(9) Uani 1 1 d . . .
H46S H -0.0132 0.6466 0.4955 0.041 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'
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
_geom_angle_publ_flag
N14 Fe1 N12 158.36(11) . . ?
N14 Fe1 N11 87.90(10) . . ?
N12 Fe1 N11 88.73(11) . . ?
N14 Fe1 N13 88.81(10) . . ?
N12 Fe1 N13 87.60(10) . . ?
N11 Fe1 N13 161.37(10) . . ?
N14 Fe1 N15 100.54(10) . . ?
N12 Fe1 N15 100.94(11) . . ?
N11 Fe1 N15 106.01(10) . . ?
N13 Fe1 N15 92.62(10) . . ?
C1A1 N11 C1A2 106.8(3) . . ?
C1A1 N11 Fe1 126.9(2) . . ?
C1A2 N11 Fe1 126.3(2) . . ?
C1A3 N12 C1A4 106.3(3) . . ?
C1A3 N12 Fe1 127.0(2) . . ?
C1A4 N12 Fe1 126.4(2) . . ?
C1A5 N13 C1A6 106.7(3) . . ?
C1A5 N13 Fe1 126.4(2) . . ?
C1A6 N13 Fe1 124.9(2) . . ?
C1A7 N14 C1A8 106.2(3) . . ?
C1A7 N14 Fe1 124.5(2) . . ?
C1A8 N14 Fe1 126.1(2) . . ?
N11 C1A1 C1M4 125.8(3) . . ?
N11 C1A1 C1B1 109.6(3) . . ?
C1M4 C1A1 C1B1 124.6(3) . . ?
N11 C1A2 C1M1 125.6(3) . . ?
N11 C1A2 C1B2 109.1(3) . . ?
C1M1 C1A2 C1B2 125.2(3) . . ?
N12 C1A3 C1M1 125.0(3) . . ?
N12 C1A3 C1B3 110.2(3) . . ?
C1M1 C1A3 C1B3 124.8(3) . . ?
N12 C1A4 C1M2 125.9(3) . . ?
N12 C1A4 C1B4 109.6(3) . . ?
C1M2 C1A4 C1B4 124.5(3) . . ?
N13 C1A5 C1M2 124.9(3) . . ?
N13 C1A5 C1B5 109.5(3) . . ?
C1M2 C1A5 C1B5 125.6(3) . . ?
N13 C1A6 C1M3 125.8(3) . . ?
N13 C1A6 C1B6 109.7(3) . . ?
C1M3 C1A6 C1B6 124.5(3) . . ?
N14 C1A7 C1M3 126.0(3) . . ?
N14 C1A7 C1B7 109.8(3) . . ?
C1M3 C1A7 C1B7 124.2(3) . . ?
N14 C1A8 C1M4 125.3(3) . . ?
N14 C1A8 C1B8 109.9(3) . . ?
C1M4 C1A8 C1B8 124.8(3) . . ?
C1B2 C1B1 C1A1 107.0(3) . . ?
C1B2 C1B1 H1B1 126.5 . . ?
C1A1 C1B1 H1B1 126.5 . . ?
C1B1 C1B2 C1A2 107.4(3) . . ?
C1B1 C1B2 H1B2 126.3 . . ?
C1A2 C1B2 H1B2 126.3 . . ?
C1B4 C1B3 C1A3 106.8(3) . . ?
C1B4 C1B3 H1B3 126.6 . . ?
C1A3 C1B3 H1B3 126.6 . . ?
C1B3 C1B4 C1A4 107.2(3) . . ?
C1B3 C1B4 H1B4 126.4 . . ?
C1A4 C1B4 H1B4 126.4 . . ?
C1B6 C1B5 C1A5 107.4(3) . . ?
C1B6 C1B5 H1B5 126.3 . . ?
C1A5 C1B5 H1B5 126.3 . . ?
C1B5 C1B6 C1A6 106.7(3) . . ?
C1B5 C1B6 H1B6 126.6 . . ?
C1A6 C1B6 H1B6 126.6 . . ?
C1B8 C1B7 C1A7 107.1(3) . . ?
C1B8 C1B7 H1B7 126.4 . . ?
C1A7 C1B7 H1B7 126.4 . . ?
C1B7 C1B8 C1A8 107.0(3) . . ?
C1B7 C1B8 H1B8 126.5 . . ?
C1A8 C1B8 H1B8 126.5 . . ?
C1A2 C1M1 C1A3 126.3(3) . . ?
C1A2 C1M1 C11B 122.1(4) . . ?
C1A3 C1M1 C11B 111.6(4) . . ?
C1A2 C1M1 C11A 112.3(4) . . ?
C1A3 C1M1 C11A 121.4(4) . . ?
C1A5 C1M2 C1A4 125.3(3) . . ?
C1A5 C1M2 C21 117.5(3) . . ?
C1A4 C1M2 C21 117.2(3) . . ?
C1A6 C1M3 C1A7 125.4(3) . . ?
C1A6 C1M3 C31A 116.9(4) . . ?
C1A7 C1M3 C31A 117.8(4) . . ?
C1A6 C1M3 C31B 116.9(4) . . ?
C1A7 C1M3 C31B 117.8(4) . . ?
C1A1 C1M4 C1A8 124.9(3) . . ?
C1A1 C1M4 C41 118.1(3) . . ?
C1A8 C1M4 C41 117.0(3) . . ?
C11L N15 C13L 105.4(3) . . ?
C11L N15 Fe1 130.8(2) . . ?
C13L N15 Fe1 123.8(2) . . ?
C11L N16 C12L 108.0(3) . . ?
C11L N16 H16L 126.0 . . ?
C12L N16 H16L 126.0 . . ?
N15 C11L N16 110.8(3) . . ?
N15 C11L C14L 125.6(3) . . ?
N16 C11L C14L 123.5(3) . . ?
C13L C12L N16 106.0(3) . . ?
C13L C12L H12L 127.0 . . ?
N16 C12L H12L 127.0 . . ?
C12L C13L N15 109.8(3) . . ?
C12L C13L H13L 125.1 . . ?
N15 C13L H13L 125.1 . . ?
C11L C14L H14C 109.5 . . ?
C11L C14L H14D 109.5 . . ?
H14C C14L H14D 109.5 . . ?
C11L C14L H14E 109.5 . . ?
H14C C14L H14E 109.5 . . ?
H14D C14L H14E 109.5 . . ?
C12A C11A C16A 120.0 . . ?
C12A C11A C1M1 121.5(4) . . ?
C16A C11A C1M1 118.5(4) . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A C11A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C11A C16A H16A 120.0 . . ?
C12B C11B C16B 120.0 . . ?
C12B C11B C1M1 117.4(4) . . ?
C16B C11B C1M1 122.5(4) . . ?
C13B C12B C11B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B C11B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C11B C16B H16B 120.0 . . ?
C26 C21 C22 118.6(3) . . ?
C26 C21 C1M2 121.3(3) . . ?
C22 C21 C1M2 120.0(3) . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.9(4) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A C1M3 120.0(5) . . ?
C36A C31A C1M3 119.6(5) . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C31A C36A H36A 120.0 . . ?
C32B C31B C36B 120.0 . . ?
C32B C31B C1M3 120.1(6) . . ?
C36B C31B C1M3 119.4(6) . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B C31B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C31B C36B H36B 120.0 . . ?
C46 C41 C42 117.6(3) . . ?
C46 C41 C1M4 122.2(3) . . ?
C42 C41 C1M4 120.2(3) . . ?
C43 C42 C41 121.6(3) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C44 C43 C42 119.6(3) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C45 C44 C43 120.4(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 120.8(3) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
N24 Fe2 N21 88.39(10) . . ?
N24 Fe2 N22 159.59(11) . . ?
N21 Fe2 N22 88.17(10) . . ?
N24 Fe2 N23 88.47(10) . . ?
N21 Fe2 N23 160.93(11) . . ?
N22 Fe2 N23 88.24(10) . . ?
N24 Fe2 N25 99.70(11) . . ?
N21 Fe2 N25 104.96(11) . . ?
N22 Fe2 N25 100.62(11) . . ?
N23 Fe2 N25 94.11(11) . . ?
C2A1 N21 C2A2 106.6(3) . . ?
C2A1 N21 Fe2 126.1(2) . . ?
C2A2 N21 Fe2 126.4(2) . . ?
C2A3 N22 C2A4 107.0(3) . . ?
C2A3 N22 Fe2 125.3(2) . . ?
C2A4 N22 Fe2 124.5(2) . . ?
C2A6 N23 C2A5 106.6(3) . . ?
C2A6 N23 Fe2 126.8(2) . . ?
C2A5 N23 Fe2 126.5(2) . . ?
C2A8 N24 C2A7 106.5(3) . . ?
C2A8 N24 Fe2 126.1(2) . . ?
C2A7 N24 Fe2 126.7(2) . . ?
N21 C2A1 C2M4 125.5(3) . . ?
N21 C2A1 C2B1 109.6(3) . . ?
C2M4 C2A1 C2B1 124.8(3) . . ?
N21 C2A2 C2M1 125.8(3) . . ?
N21 C2A2 C2B2 109.4(3) . . ?
C2M1 C2A2 C2B2 124.8(3) . . ?
N22 C2A3 C2M1 125.8(3) . . ?
N22 C2A3 C2B3 109.5(3) . . ?
C2M1 C2A3 C2B3 124.7(3) . . ?
N22 C2A4 C2M2 126.0(3) . . ?
N22 C2A4 C2B4 108.8(3) . . ?
C2M2 C2A4 C2B4 125.2(3) . . ?
N23 C2A5 C2M2 125.3(3) . . ?
N23 C2A5 C2B5 109.5(3) . . ?
C2M2 C2A5 C2B5 125.3(3) . . ?
N23 C2A6 C2M3 125.4(3) . . ?
N23 C2A6 C2B6 109.4(3) . . ?
C2M3 C2A6 C2B6 125.1(3) . . ?
N24 C2A7 C2M3 125.5(3) . . ?
N24 C2A7 C2B7 109.5(3) . . ?
C2M3 C2A7 C2B7 125.0(3) . . ?
N24 C2A8 C2M4 125.3(3) . . ?
N24 C2A8 C2B8 109.8(3) . . ?
C2M4 C2A8 C2B8 124.9(3) . . ?
C2B2 C2B1 C2A1 107.1(3) . . ?
C2B2 C2B1 H2B1 126.5 . . ?
C2A1 C2B1 H2B1 126.5 . . ?
C2B1 C2B2 C2A2 107.3(3) . . ?
C2B1 C2B2 H2B2 126.4 . . ?
C2A2 C2B2 H2B2 126.4 . . ?
C2B4 C2B3 C2A3 107.3(3) . . ?
C2B4 C2B3 H2B3 126.4 . . ?
C2A3 C2B3 H2B3 126.4 . . ?
C2B3 C2B4 C2A4 107.4(3) . . ?
C2B3 C2B4 H2B4 126.3 . . ?
C2A4 C2B4 H2B4 126.3 . . ?
C2B6 C2B5 C2A5 107.2(3) . . ?
C2B6 C2B5 H2B5 126.4 . . ?
C2A5 C2B5 H2B5 126.4 . . ?
C2B5 C2B6 C2A6 107.3(3) . . ?
C2B5 C2B6 H2B6 126.4 . . ?
C2A6 C2B6 H2B6 126.4 . . ?
C2B8 C2B7 C2A7 107.3(3) . . ?
C2B8 C2B7 H2B7 126.4 . . ?
C2A7 C2B7 H2B7 126.4 . . ?
C2B7 C2B8 C2A8 106.9(3) . . ?
C2B7 C2B8 H2B8 126.6 . . ?
C2A8 C2B8 H2B8 126.6 . . ?
C2A2 C2M1 C2A3 125.1(3) . . ?
C2A2 C2M1 C51A 120.3(4) . . ?
C2A3 C2M1 C51A 114.6(4) . . ?
C2A2 C2M1 C51B 113.3(4) . . ?
C2A3 C2M1 C51B 121.6(4) . . ?
C2A4 C2M2 C2A5 125.3(3) . . ?
C2A4 C2M2 C61 117.5(3) . . ?
C2A5 C2M2 C61 117.2(3) . . ?
C2A6 C2M3 C2A7 125.7(3) . . ?
C2A6 C2M3 C71B 113.7(3) . . ?
C2A7 C2M3 C71B 120.0(3) . . ?
C2A6 C2M3 C71A 121.5(3) . . ?
C2A7 C2M3 C71A 112.5(3) . . ?
C2A1 C2M4 C2A8 125.5(3) . . ?
C2A1 C2M4 C81 118.3(3) . . ?
C2A8 C2M4 C81 116.3(3) . . ?
C21L N25 C23L 104.9(3) . . ?
C21L N25 Fe2 133.7(2) . . ?
C23L N25 Fe2 121.5(2) . . ?
C21L N26 C22L 107.8(3) . . ?
C21L N26 H26L 126.1 . . ?
C22L N26 H26L 126.1 . . ?
N25 C21L N26 111.5(3) . . ?
N25 C21L C24L 125.0(3) . . ?
N26 C21L C24L 123.4(3) . . ?
C23L C22L N26 106.1(3) . . ?
C23L C22L H22L 127.0 . . ?
N26 C22L H22L 127.0 . . ?
C22L C23L N25 109.8(3) . . ?
C22L C23L H23L 125.1 . . ?
N25 C23L H23L 125.1 . . ?
C21L C24L H24C 109.5 . . ?
C21L C24L H24D 109.5 . . ?
H24C C24L H24D 109.5 . . ?
C21L C24L H24E 109.5 . . ?
H24C C24L H24E 109.5 . . ?
H24D C24L H24E 109.5 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A C2M1 119.2(4) . . ?
C56A C51A C2M1 120.7(4) . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C51A C56A H56A 120.0 . . ?
C52B C51B C56B 120.0 . . ?
C52B C51B C2M1 122.6(4) . . ?
C56B C51B C2M1 117.2(4) . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C52B C53B C54B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C55B C54B C53B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C55B C56B C51B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C51B C56B H56B 120.0 . . ?
C62 C61 C66 118.0(3) . . ?
C62 C61 C2M2 121.0(3) . . ?
C66 C61 C2M2 121.0(3) . . ?
C63 C62 C61 121.4(3) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 120.0(3) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 119.5(3) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 C66 120.9(4) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C65 C66 C61 120.2(3) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?
C72A C71A C76A 120.0 . . ?
C72A C71A C2M3 122.7(3) . . ?
C76A C71A C2M3 117.3(3) . . ?
C71A C72A C73A 120.0 . . ?
C71A C72A H72A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C74A C73A C72A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C72A C73A H73A 120.0 . . ?
C73A C74A C75A 120.0 . . ?
C73A C74A H74A 120.0 . . ?
C75A C74A H74A 120.0 . . ?
C74A C75A C76A 120.0 . . ?
C74A C75A H75A 120.0 . . ?
C76A C75A H75A 120.0 . . ?
C75A C76A C71A 120.0 . . ?
C75A C76A H76A 120.0 . . ?
C71A C76A H76A 120.0 . . ?
C72B C71B C76B 120.0 . . ?
C72B C71B C2M3 119.1(3) . . ?
C76B C71B C2M3 120.8(3) . . ?
C73B C72B C71B 120.0 . . ?
C73B C72B H72B 120.0 . . ?
C71B C72B H72B 120.0 . . ?
C74B C73B C72B 120.0 . . ?
C74B C73B H73B 120.0 . . ?
C72B C73B H73B 120.0 . . ?
C73B C74B C75B 120.0 . . ?
C73B C74B H74B 120.0 . . ?
C75B C74B H74B 120.0 . . ?
C76B C75B C74B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C75B C76B C71B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
C71B C76B H76B 120.0 . . ?
C82 C81 C86 118.9(3) . . ?
C82 C81 C2M4 122.0(3) . . ?
C86 C81 C2M4 119.1(3) . . ?
C81 C82 C83 120.5(4) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?
C82 C83 C84 120.0(4) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C85 C84 C83 120.0(4) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C86 120.2(4) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C85 C86 C81 120.3(4) . . ?
C85 C86 H86 119.8 . . ?
C81 C86 H86 119.8 . . ?
C1S N1S C12S 117.3(3) . . ?
C10S N2S C11S 117.3(3) . . ?
N1S C1S C2S 124.6(3) . . ?
N1S C1S H1S 117.7 . . ?
C2S C1S H1S 117.7 . . ?
C3S C2S C1S 118.3(3) . . ?
C3S C2S H2S 120.9 . . ?
C1S C2S H2S 120.9 . . ?
C2S C3S C4S 119.7(3) . . ?
C2S C3S H3S 120.1 . . ?
C4S C3S H3S 120.1 . . ?
C3S C4S C12S 117.9(3) . . ?
C3S C4S C5S 122.5(3) . . ?
C12S C4S C5S 119.6(3) . . ?
C6S C5S C4S 121.2(3) . . ?
C6S C5S H5S 119.4 . . ?
C4S C5S H5S 119.4 . . ?
C5S C6S C7S 120.8(3) . . ?
C5S C6S H6S 119.6 . . ?
C7S C6S H6S 119.6 . . ?
C11S C7S C8S 118.0(3) . . ?
C11S C7S C6S 120.1(3) . . ?
C8S C7S C6S 121.9(3) . . ?
C9S C8S C7S 119.0(4) . . ?
C9S C8S H8S 120.5 . . ?
C7S C8S H8S 120.5 . . ?
C8S C9S C10S 118.6(4) . . ?
C8S C9S H9S 120.7 . . ?
C10S C9S H9S 120.7 . . ?
N2S C10S C9S 124.3(4) . . ?
N2S C10S H10S 117.8 . . ?
C9S C10S H10S 117.8 . . ?
N2S C11S C7S 122.7(3) . . ?
N2S C11S C12S 118.2(3) . . ?
C7S C11S C12S 119.1(3) . . ?
N1S C12S C4S 122.1(3) . . ?
N1S C12S C11S 118.6(3) . . ?
C4S C12S C11S 119.3(3) . . ?
C13S N3S C24S 116.9(3) . . ?
C22S N4S C23S 116.8(3) . . ?
N3S C13S C14S 124.3(4) . . ?
N3S C13S H13S 117.9 . . ?
C14S C13S H13S 117.9 . . ?
C15S C14S C13S 119.0(3) . . ?
C15S C14S H14S 120.5 . . ?
C13S C14S H14S 120.5 . . ?
C14S C15S C16S 119.0(3) . . ?
C14S C15S H15S 120.5 . . ?
C16S C15S H15S 120.5 . . ?
C24S C16S C15S 117.6(3) . . ?
C24S C16S C17S 120.2(3) . . ?
C15S C16S C17S 122.1(3) . . ?
C18S C17S C16S 120.8(3) . . ?
C18S C17S H17S 119.6 . . ?
C16S C17S H17S 119.6 . . ?
C17S C18S C19S 121.0(3) . . ?
C17S C18S H18S 119.5 . . ?
C19S C18S H18S 119.5 . . ?
C20S C19S C23S 118.1(3) . . ?
C20S C19S C18S 122.0(3) . . ?
C23S C19S C18S 119.9(3) . . ?
C21S C20S C19S 119.2(3) . . ?
C21S C20S H20S 120.4 . . ?
C19S C20S H20S 120.4 . . ?
C20S C21S C22S 118.8(3) . . ?
C20S C21S H21S 120.6 . . ?
C22S C21S H21S 120.6 . . ?
N4S C22S C21S 124.6(3) . . ?
N4S C22S H22S 117.7 . . ?
C21S C22S H22S 117.7 . . ?
N4S C23S C19S 122.6(3) . . ?
N4S C23S C24S 118.3(3) . . ?
C19S C23S C24S 119.1(3) . . ?
N3S C24S C16S 123.1(3) . . ?
N3S C24S C23S 117.9(3) . . ?
C16S C24S C23S 119.0(3) . . ?
C36S C31S C32S 121.5(4) . . ?
C36S C31S Cl1S 119.7(3) . . ?
C32S C31S Cl1S 118.8(3) . . ?
C33S C32S C31S 118.7(4) . . ?
C33S C32S H32S 120.6 . . ?
C31S C32S H32S 120.6 . . ?
C34S C33S C32S 120.5(4) . . ?
C34S C33S H33S 119.8 . . ?
C32S C33S H33S 119.8 . . ?
C33S C34S C35S 119.9(4) . . ?
C33S C34S H34S 120.0 . . ?
C35S C34S H34S 120.0 . . ?
C36S C35S C34S 120.3(4) . . ?
C36S C35S H35S 119.9 . . ?
C34S C35S H35S 119.9 . . ?
C31S C36S C35S 119.1(4) . . ?
C31S C36S H36S 120.5 . . ?
C35S C36S H36S 120.5 . . ?
C42S C41S C46S 121.7(4) . . ?
C42S C41S Cl2S 120.4(4) . . ?
C46S C41S Cl2S 117.9(4) . . ?
C41S C42S C43S 118.8(4) . . ?
C41S C42S H42S 120.6 . . ?
C43S C42S H42S 120.6 . . ?
C42S C43S C44S 120.9(4) . . ?
C42S C43S H43S 119.6 . . ?
C44S C43S H43S 119.6 . . ?
C45S C44S C43S 119.2(4) . . ?
C45S C44S H44S 120.4 . . ?
C43S C44S H44S 120.4 . . ?
C44S C45S C46S 121.0(4) . . ?
C44S C45S H45S 119.5 . . ?
C46S C45S H45S 119.5 . . ?
C45S C46S C41S 118.4(4) . . ?
C45S C46S H46S 120.8 . . ?
C41S C46S H46S 120.8 . . ?
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 N14 2.071(3) . ?
Fe1 N12 2.076(3) . ?
Fe1 N11 2.085(3) . ?
Fe1 N13 2.090(3) . ?
Fe1 N15 2.125(3) . ?
N11 C1A1 1.373(4) . ?
N11 C1A2 1.379(4) . ?
N12 C1A3 1.373(4) . ?
N12 C1A4 1.375(4) . ?
N13 C1A5 1.372(4) . ?
N13 C1A6 1.374(4) . ?
N14 C1A7 1.377(4) . ?
N14 C1A8 1.378(4) . ?
C1A1 C1M4 1.402(5) . ?
C1A1 C1B1 1.453(4) . ?
C1A2 C1M1 1.395(5) . ?
C1A2 C1B2 1.454(5) . ?
C1A3 C1M1 1.411(5) . ?
C1A3 C1B3 1.433(5) . ?
C1A4 C1M2 1.406(4) . ?
C1A4 C1B4 1.440(4) . ?
C1A5 C1M2 1.404(4) . ?
C1A5 C1B5 1.447(4) . ?
C1A6 C1M3 1.401(4) . ?
C1A6 C1B6 1.450(4) . ?
C1A7 C1M3 1.411(4) . ?
C1A7 C1B7 1.442(4) . ?
C1A8 C1M4 1.414(4) . ?
C1A8 C1B8 1.440(4) . ?
C1B1 C1B2 1.350(5) . ?
C1B1 H1B1 0.9500 . ?
C1B2 H1B2 0.9500 . ?
C1B3 C1B4 1.361(5) . ?
C1B3 H1B3 0.9500 . ?
C1B4 H1B4 0.9500 . ?
C1B5 C1B6 1.352(5) . ?
C1B5 H1B5 0.9500 . ?
C1B6 H1B6 0.9500 . ?
C1B7 C1B8 1.358(4) . ?
C1B7 H1B7 0.9500 . ?
C1B8 H1B8 0.9500 . ?
C1M1 C11B 1.511(5) . ?
C1M1 C11A 1.524(5) . ?
C1M2 C21 1.498(4) . ?
C1M3 C31A 1.504(6) . ?
C1M3 C31B 1.510(6) . ?
C1M4 C41 1.494(4) . ?
N15 C11L 1.337(4) . ?
N15 C13L 1.386(4) . ?
N16 C11L 1.348(4) . ?
N16 C12L 1.375(4) . ?
N16 H16L 0.8800 . ?
C11L C14L 1.484(5) . ?
C12L C13L 1.364(5) . ?
C12L H12L 0.9500 . ?
C13L H13L 0.9500 . ?
C14L H14C 0.9800 . ?
C14L H14D 0.9800 . ?
C14L H14E 0.9800 . ?
C11A C12A 1.3900 . ?
C11A C16A 1.3900 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C11B C12B 1.3900 . ?
C11B C16B 1.3900 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21 C26 1.387(5) . ?
C21 C22 1.399(5) . ?
C22 C23 1.398(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C31B C32B 1.3900 . ?
C31B C36B 1.3900 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C41 C46 1.393(5) . ?
C41 C42 1.401(5) . ?
C42 C43 1.385(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.400(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
Fe2 N24 2.074(3) . ?
Fe2 N21 2.081(3) . ?
Fe2 N22 2.082(3) . ?
Fe2 N23 2.088(3) . ?
Fe2 N25 2.120(3) . ?
N21 C2A1 1.371(4) . ?
N21 C2A2 1.377(4) . ?
N22 C2A3 1.377(4) . ?
N22 C2A4 1.383(4) . ?
N23 C2A6 1.373(4) . ?
N23 C2A5 1.381(4) . ?
N24 C2A8 1.373(4) . ?
N24 C2A7 1.376(4) . ?
C2A1 C2M4 1.401(4) . ?
C2A1 C2B1 1.451(4) . ?
C2A2 C2M1 1.400(4) . ?
C2A2 C2B2 1.449(4) . ?
C2A3 C2M1 1.408(5) . ?
C2A3 C2B3 1.441(4) . ?
C2A4 C2M2 1.401(5) . ?
C2A4 C2B4 1.451(5) . ?
C2A5 C2M2 1.405(5) . ?
C2A5 C2B5 1.448(5) . ?
C2A6 C2M3 1.404(5) . ?
C2A6 C2B6 1.454(4) . ?
C2A7 C2M3 1.411(4) . ?
C2A7 C2B7 1.438(4) . ?
C2A8 C2M4 1.417(4) . ?
C2A8 C2B8 1.439(4) . ?
C2B1 C2B2 1.349(5) . ?
C2B1 H2B1 0.9500 . ?
C2B2 H2B2 0.9500 . ?
C2B3 C2B4 1.356(5) . ?
C2B3 H2B3 0.9500 . ?
C2B4 H2B4 0.9500 . ?
C2B5 C2B6 1.346(5) . ?
C2B5 H2B5 0.9500 . ?
C2B6 H2B6 0.9500 . ?
C2B7 C2B8 1.358(5) . ?
C2B7 H2B7 0.9500 . ?
C2B8 H2B8 0.9500 . ?
C2M1 C51A 1.472(5) . ?
C2M1 C51B 1.545(5) . ?
C2M2 C61 1.498(4) . ?
C2M3 C71B 1.495(4) . ?
C2M3 C71A 1.540(4) . ?
C2M4 C81 1.496(4) . ?
N25 C21L 1.328(5) . ?
N25 C23L 1.406(5) . ?
N26 C21L 1.333(5) . ?
N26 C22L 1.390(5) . ?
N26 H26L 0.8800 . ?
C21L C24L 1.481(5) . ?
C22L C23L 1.337(5) . ?
C22L H22L 0.9500 . ?
C23L H23L 0.9500 . ?
C24L H24C 0.9800 . ?
C24L H24D 0.9800 . ?
C24L H24E 0.9800 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A C55A 1.3900 . ?
C54A H54A 0.9500 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C52B C53B 1.3900 . ?
C52B H52B 0.9500 . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9500 . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B H56B 0.9500 . ?
C61 C62 1.394(5) . ?
C61 C66 1.405(5) . ?
C62 C63 1.387(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.392(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.373(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.395(5) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71A C72A 1.3900 . ?
C71A C76A 1.3900 . ?
C72A C73A 1.3900 . ?
C72A H72A 0.9500 . ?
C73A C74A 1.3900 . ?
C73A H73A 0.9500 . ?
C74A C75A 1.3900 . ?
C74A H74A 0.9500 . ?
C75A C76A 1.3900 . ?
C75A H75A 0.9500 . ?
C76A H76A 0.9500 . ?
C71B C72B 1.3900 . ?
C71B C76B 1.3900 . ?
C72B C73B 1.3900 . ?
C72B H72B 0.9500 . ?
C73B C74B 1.3900 . ?
C73B H73B 0.9500 . ?
C74B C75B 1.3900 . ?
C74B H74B 0.9500 . ?
C75B C76B 1.3900 . ?
C75B H75B 0.9500 . ?
C76B H76B 0.9500 . ?
C81 C82 1.388(5) . ?
C81 C86 1.399(5) . ?
C82 C83 1.392(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.394(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.369(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.397(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
N1S C1S 1.324(5) . ?
N1S C12S 1.358(4) . ?
N2S C10S 1.327(5) . ?
N2S C11S 1.350(4) . ?
C1S C2S 1.399(5) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.362(5) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.400(5) . ?
C3S H3S 0.9500 . ?
C4S C12S 1.418(4) . ?
C4S C5S 1.431(5) . ?
C5S C6S 1.349(6) . ?
C5S H5S 0.9500 . ?
C6S C7S 1.439(5) . ?
C6S H6S 0.9500 . ?
C7S C11S 1.406(5) . ?
C7S C8S 1.414(5) . ?
C8S C9S 1.365(6) . ?
C8S H8S 0.9500 . ?
C9S C10S 1.398(6) . ?
C9S H9S 0.9500 . ?
C10S H10S 0.9500 . ?
C11S C12S 1.452(5) . ?
N3S C13S 1.331(5) . ?
N3S C24S 1.353(4) . ?
N4S C22S 1.329(5) . ?
N4S C23S 1.361(4) . ?
C13S C14S 1.389(6) . ?
C13S H13S 0.9500 . ?
C14S C15S 1.362(6) . ?
C14S H14S 0.9500 . ?
C15S C16S 1.415(5) . ?
C15S H15S 0.9500 . ?
C16S C24S 1.403(5) . ?
C16S C17S 1.436(5) . ?
C17S C18S 1.351(5) . ?
C17S H17S 0.9500 . ?
C18S C19S 1.433(5) . ?
C18S H18S 0.9500 . ?
C19S C20S 1.408(5) . ?
C19S C23S 1.412(5) . ?
C20S C21S 1.358(5) . ?
C20S H20S 0.9500 . ?
C21S C22S 1.401(5) . ?
C21S H21S 0.9500 . ?
C22S H22S 0.9500 . ?
C23S C24S 1.456(5) . ?
Cl1S C31S 1.741(4) . ?
C31S C36S 1.381(5) . ?
C31S C32S 1.396(6) . ?
C32S C33S 1.388(6) . ?
C32S H32S 0.9500 . ?
C33S C34S 1.383(6) . ?
C33S H33S 0.9500 . ?
C34S C35S 1.397(6) . ?
C34S H34S 0.9500 . ?
C35S C36S 1.385(6) . ?
C35S H35S 0.9500 . ?
C36S H36S 0.9500 . ?
Cl2S C41S 1.752(5) . ?
C41S C42S 1.365(6) . ?
C41S C46S 1.403(6) . ?
C42S C43S 1.383(7) . ?
C42S H42S 0.9500 . ?
C43S C44S 1.399(7) . ?
C43S H43S 0.9500 . ?
C44S C45S 1.374(6) . ?
C44S H44S 0.9500 . ?
C45S C46S 1.385(6) . ?
C45S H45S 0.9500 . ?
C46S H46S 0.9500 . ?
loop_
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1 PubChem 139128343
