#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/34/4343418.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_4343418
loop_
_publ_author_name
'Li, Jianfeng'
'Noll, Bruce C.'
'Schulz, Charles E.'
'Scheidt, W. Robert'
_publ_section_title
;
 Bis(cyano) Iron(III) Porphyrinates: What Is the Ground State?
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6472
_journal_page_last               6485
_journal_paper_doi               10.1021/acs.inorgchem.5b00780
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C58 H52 Fe N6, C18 H36 K N2 O6, 3(C H2 Cl2)'
_chemical_formula_sum            'C39.5 H47 Cl3 Fe0.5 K0.5 N4 O3'
_chemical_formula_weight         779.63
_chemical_name_common            '[Fe(TMP)(CN)2][K(222)]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dirct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                97.3010(10)
_cell_angle_beta                 90.7850(10)
_cell_angle_gamma                113.8940(10)
_cell_formula_units_Z            4
_cell_length_a                   11.4858(3)
_cell_length_b                   14.0967(4)
_cell_length_c                   26.9709(7)
_cell_measurement_reflns_used    9187
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.6889
_cell_measurement_theta_min      2.3640
_cell_volume                     3950.04(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Ortep3
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0331
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            155476
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.722
_diffrn_reflns_theta_min         0.763
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.9657
_exptl_absorpt_correction_T_min  0.8017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       needle
_exptl_crystal_F_000             1638
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         26482
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0459P)²+2.3349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22735
_reflns_number_total             26482
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00780_si_002.cif
_cod_data_source_block           bcn2311
_cod_depositor_comments
'Adding full bibliography for 4343414--4343420.cif.'
_cod_original_formula_sum        'C39.50 H47 Cl3 Fe0.50 K0.50 N4 O3'
_cod_database_code               4343418
_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   0.802
_shelx_estimated_absorpt_t_max   0.966
loop_
_space_group_symop_operation_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_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 1.0000 0.5000 0.5000 0.01224(5) Uani 1 2 d S . P . .
N1 N 0.84281(10) 0.44058(8) 0.45378(4) 0.01430(17) Uani 1 1 d . . . . .
N2 N 0.89350(10) 0.45923(8) 0.55852(4) 0.01403(17) Uani 1 1 d . . . . .
N3 N 0.99599(15) 0.27449(10) 0.49188(5) 0.0317(3) Uani 1 1 d . . . . .
C(A1 C 0.83524(11) 0.43811(9) 0.40275(4) 0.0147(2) Uani 1 1 d . . . . .
C(A2 C 0.71937(11) 0.38917(9) 0.46637(4) 0.0145(2) Uani 1 1 d . . . . .
C(A3 C 0.76341(11) 0.40263(9) 0.55680(4) 0.0148(2) Uani 1 1 d . . . . .
C(A4 C 0.93606(11) 0.47270(9) 0.60794(4) 0.0152(2) Uani 1 1 d . . . . .
C(B1 C 0.70421(11) 0.38528(9) 0.38297(4) 0.0166(2) Uani 1 1 d . . . . .
H(B1 H 0.6739 0.3735 0.3488 0.020 Uiso 1 1 calc R U . . .
C(B2 C 0.63237(12) 0.35562(9) 0.42225(4) 0.0165(2) Uani 1 1 d . . . . .
H(B2 H 0.5421 0.3197 0.4210 0.020 Uiso 1 1 calc R U . . .
C(B3 C 0.72367(12) 0.38110(10) 0.60612(4) 0.0172(2) Uani 1 1 d . . . . .
H(B3 H 0.6390 0.3434 0.6148 0.021 Uiso 1 1 calc R U . . .
C(B4 C 0.83052(12) 0.42509(10) 0.63787(4) 0.0173(2) Uani 1 1 d . . . . .
H(B4 H 0.8349 0.4246 0.6730 0.021 Uiso 1 1 calc R U . . .
C(M1 C 0.68003(11) 0.36805(9) 0.51388(4) 0.0148(2) Uani 1 1 d . . . . .
C(M2 C 1.06284(11) 0.52164(9) 0.62709(4) 0.0147(2) Uani 1 1 d . . . . .
C1 C 0.54257(11) 0.29765(9) 0.51789(4) 0.0159(2) Uani 1 1 d . . . . .
C2 C 0.50015(12) 0.19006(10) 0.49911(5) 0.0177(2) Uani 1 1 d . . . . .
C3 C 0.58870(14) 0.14590(10) 0.47484(5) 0.0228(2) Uani 1 1 d . . . . .
H3A H 0.5516 0.0696 0.4739 0.034 Uiso 1 1 calc R U . . .
H3B H 0.6714 0.1767 0.4943 0.034 Uiso 1 1 calc R U . . .
H3C H 0.6006 0.1627 0.4406 0.034 Uiso 1 1 calc R U . . .
C4 C 0.37241(13) 0.12356(11) 0.50226(5) 0.0226(2) Uani 1 1 d . . . . .
H4 H 0.3439 0.0509 0.4902 0.027 Uiso 1 1 calc R U . . .
C5 C 0.28586(13) 0.16095(12) 0.52256(5) 0.0243(3) Uani 1 1 d . . . . .
C6 C 0.14856(14) 0.08652(15) 0.52588(6) 0.0355(4) Uani 1 1 d . . . . .
H6A H 0.1248 0.0267 0.4991 0.053 Uiso 1 1 calc R U . . .
H6B H 0.0930 0.1231 0.5222 0.053 Uiso 1 1 calc R U . . .
H6C H 0.1388 0.0614 0.5585 0.053 Uiso 1 1 calc R U . . .
C7 C 0.32827(13) 0.26720(12) 0.54022(5) 0.0235(3) Uani 1 1 d . . . . .
H7 H 0.2693 0.2935 0.5536 0.028 Uiso 1 1 calc R U . . .
C8 C 0.49815(15) 0.45079(12) 0.55928(6) 0.0272(3) Uani 1 1 d . . . . .
H8A H 0.5304 0.4631 0.5944 0.041 Uiso 1 1 calc R U . . .
H8B H 0.4253 0.4699 0.5571 0.041 Uiso 1 1 calc R U . . .
H8C H 0.5659 0.4937 0.5397 0.041 Uiso 1 1 calc R U . . .
C9 C 0.45638(13) 0.33662(11) 0.53867(5) 0.0196(2) Uani 1 1 d . . . . .
C10 C 1.09184(11) 0.53352(9) 0.68249(4) 0.0150(2) Uani 1 1 d . . . . .
C11 C 1.06370(12) 0.60644(9) 0.71515(5) 0.0173(2) Uani 1 1 d . . . . .
C12 C 1.00204(15) 0.67207(11) 0.69553(6) 0.0255(3) Uani 1 1 d . . . . .
H12A H 0.9100 0.6302 0.6890 0.038 Uiso 1 1 calc R U . . .
H12B H 1.0390 0.6951 0.6643 0.038 Uiso 1 1 calc R U . . .
H12C H 1.0171 0.7335 0.7205 0.038 Uiso 1 1 calc R U . . .
C13 C 1.09545(13) 0.61920(10) 0.76643(5) 0.0207(2) Uani 1 1 d . . . . .
H13 H 1.0735 0.6665 0.7886 0.025 Uiso 1 1 calc R U . . .
C14 C 1.15838(13) 0.56462(11) 0.78608(5) 0.0215(2) Uani 1 1 d . . . . .
C15 C 1.19560(16) 0.58291(13) 0.84163(5) 0.0307(3) Uani 1 1 d . . . . .
H15A H 1.1235 0.5383 0.8589 0.046 Uiso 1 1 calc R U . . .
H15B H 1.2187 0.6567 0.8549 0.046 Uiso 1 1 calc R U . . .
H15C H 1.2688 0.5655 0.8471 0.046 Uiso 1 1 calc R U . . .
C16 C 1.18432(13) 0.49218(10) 0.75344(5) 0.0205(2) Uani 1 1 d . . . . .
H16 H 1.2261 0.4537 0.7665 0.025 Uiso 1 1 calc R U . . .
C17 C 1.15075(12) 0.47432(10) 0.70196(5) 0.0172(2) Uani 1 1 d . . . . .
C18 C 1.17889(14) 0.39265(11) 0.66864(5) 0.0234(3) Uani 1 1 d . . . . .
H18A H 1.2639 0.4255 0.6563 0.035 Uiso 1 1 calc R U . . .
H18B H 1.1149 0.3622 0.6401 0.035 Uiso 1 1 calc R U . . .
H18C H 1.1761 0.3373 0.6878 0.035 Uiso 1 1 calc R U . . .
C19 C 1.00204(12) 0.35872(10) 0.49334(5) 0.0187(2) Uani 1 1 d . . . . .
Fe2 Fe 0.0000 0.0000 0.0000 0.02015(6) Uani 1 2 d S . P . .
N4 N 0.00196(12) 0.12577(10) 0.04444(4) 0.0227(2) Uani 1 1 d . . . . .
N5 N -0.11772(12) 0.01651(10) -0.05014(4) 0.0225(2) Uani 1 1 d . . . . .
N6 N 0.23389(16) 0.16339(14) -0.04535(6) 0.0419(3) Uani 1 1 d . . . . .
C(A5 C 0.07456(14) 0.17345(11) 0.08883(5) 0.0232(3) Uani 1 1 d . . . . .
C(A6 C -0.05838(15) 0.18875(12) 0.03457(5) 0.0248(3) Uani 1 1 d . . . . .
C(A7 C -0.16043(14) 0.09493(12) -0.04789(5) 0.0240(3) Uani 1 1 d . . . . .
C(A8 C -0.17230(13) -0.04864(12) -0.09446(5) 0.0227(3) Uani 1 1 d . . . . .
C(B5 C 0.05678(15) 0.26658(12) 0.10790(5) 0.0275(3) Uani 1 1 d . . . . .
H(B5 H 0.0955 0.3125 0.1381 0.033 Uiso 1 1 calc R U . . .
C(B6 C -0.02584(16) 0.27595(13) 0.07445(5) 0.0291(3) Uani 1 1 d . . . . .
H(B6 H -0.0565 0.3296 0.0768 0.035 Uiso 1 1 calc R U . . .
C(B7 C -0.24030(15) 0.08044(13) -0.09226(5) 0.0276(3) Uani 1 1 d . . . . .
H(B7 H -0.2793 0.1251 -0.1001 0.033 Uiso 1 1 calc R U . . .
C(B8 C -0.24930(15) -0.00914(13) -0.12072(5) 0.0269(3) Uani 1 1 d . . . . .
H(B8 H -0.2972 -0.0399 -0.1520 0.032 Uiso 1 1 calc R U . . .
C(M3 C -0.13497(14) 0.17616(12) -0.00832(5) 0.0247(3) Uani 1 1 d . . . . .
C(M4 C 0.15554(13) 0.13901(11) 0.11272(5) 0.0224(2) Uani 1 1 d . . . . .
C20 C -0.18837(15) 0.25688(12) -0.01133(5) 0.0253(3) Uani 1 1 d . . . . .
C21 C -0.30203(16) 0.24687(13) 0.01109(5) 0.0290(3) Uani 1 1 d . . . . .
C22 C -0.3811(2) 0.15037(17) 0.03365(8) 0.0429(4) Uani 1 1 d . . . . .
H22A H -0.3685 0.0900 0.0166 0.064 Uiso 1 1 calc R U . . .
H22B H -0.4715 0.1373 0.0297 0.064 Uiso 1 1 calc R U . . .
H22C H -0.3548 0.1611 0.0694 0.064 Uiso 1 1 calc R U . . .
C23 C -0.34176(16) 0.32891(14) 0.01237(6) 0.0311(3) Uani 1 1 d . . . . .
H23 H -0.4184 0.3222 0.0275 0.037 Uiso 1 1 calc R U . . .
C24 C -0.27270(16) 0.41943(13) -0.00773(6) 0.0302(3) Uani 1 1 d . . . . .
C25 C -0.31793(19) 0.50705(15) -0.00552(7) 0.0395(4) Uani 1 1 d . . . . .
H25A H -0.2629 0.5610 -0.0245 0.059 Uiso 1 1 calc R U . . .
H25B H -0.3140 0.5380 0.0295 0.059 Uiso 1 1 calc R U . . .
H25C H -0.4061 0.4788 -0.0200 0.059 Uiso 1 1 calc R U . . .
C26 C -0.16278(15) 0.42653(12) -0.03104(6) 0.0287(3) Uani 1 1 d . . . . .
H26 H -0.1154 0.4875 -0.0456 0.034 Uiso 1 1 calc R U . . .
C27 C -0.12015(14) 0.34634(12) -0.03357(5) 0.0260(3) Uani 1 1 d . . . . .
C28 C -0.00327(16) 0.35524(14) -0.06115(6) 0.0331(3) Uani 1 1 d . . . . .
H28A H 0.0524 0.3356 -0.0407 0.050 Uiso 1 1 calc R U . . .
H28B H 0.0430 0.4277 -0.0674 0.050 Uiso 1 1 calc R U . . .
H28C H -0.0295 0.3082 -0.0931 0.050 Uiso 1 1 calc R U . . .
C29 C 0.22924(13) 0.20296(11) 0.16054(5) 0.0215(2) Uani 1 1 d . . . . .
C30 C 0.17241(12) 0.18856(10) 0.20631(5) 0.0189(2) Uani 1 1 d . . . . .
C31 C 0.03683(14) 0.10971(12) 0.20781(5) 0.0267(3) Uani 1 1 d . . . . .
H31A H 0.0179 0.1008 0.2427 0.040 Uiso 1 1 calc R U . . .
H31B H 0.0262 0.0423 0.1888 0.040 Uiso 1 1 calc R U . . .
H31C H -0.0218 0.1348 0.1929 0.040 Uiso 1 1 calc R U . . .
C32 C 0.24316(13) 0.24687(10) 0.25058(5) 0.0194(2) Uani 1 1 d . . . . .
H32 H 0.2043 0.2376 0.2815 0.023 Uiso 1 1 calc R U . . .
C33 C 0.36972(13) 0.31846(10) 0.25048(5) 0.0209(2) Uani 1 1 d . . . . .
C34 C 0.44540(15) 0.37696(11) 0.29919(5) 0.0280(3) Uani 1 1 d . . . . .
H34A H 0.5316 0.4242 0.2923 0.042 Uiso 1 1 calc R U . . .
H34B H 0.4507 0.3268 0.3202 0.042 Uiso 1 1 calc R U . . .
H34C H 0.4030 0.4180 0.3168 0.042 Uiso 1 1 calc R U . . .
C35 C 0.42391(14) 0.33272(12) 0.20491(5) 0.0259(3) Uani 1 1 d . . . . .
H35 H 0.5099 0.3818 0.2044 0.031 Uiso 1 1 calc R U . . .
C36 C 0.35550(14) 0.27686(13) 0.15956(5) 0.0276(3) Uani 1 1 d . . . . .
C37 C 0.41758(19) 0.29608(18) 0.11061(7) 0.0475(5) Uani 1 1 d . . . . .
H37A H 0.4377 0.2367 0.0977 0.071 Uiso 1 1 calc R U . . .
H37B H 0.4964 0.3604 0.1162 0.071 Uiso 1 1 calc R U . . .
H37C H 0.3589 0.3036 0.0862 0.071 Uiso 1 1 calc R U . . .
C38 C 0.14890(15) 0.09994(13) -0.02993(5) 0.0276(3) Uani 1 1 d . . . . .
K1 K 0.54600(3) 0.13349(2) 0.76174(2) 0.02069(6) Uani 1 1 d . . . . .
N7 N 0.44131(12) -0.08653(9) 0.70890(5) 0.0256(2) Uani 1 1 d . . . . .
N8 N 0.65514(14) 0.35447(10) 0.81530(5) 0.0312(3) Uani 1 1 d . . . . .
O1 O 0.40834(10) -0.03472(8) 0.81526(4) 0.0277(2) Uani 1 1 d . . . . .
O2 O 0.46974(11) 0.17491(9) 0.85762(4) 0.0293(2) Uani 1 1 d . . . . .
O3 O 0.71540(10) 0.05055(8) 0.72203(4) 0.0264(2) Uani 1 1 d . . . . .
O4 O 0.81584(10) 0.24257(9) 0.78604(4) 0.0297(2) Uani 1 1 d . . . . .
O5 O 0.37091(10) 0.07692(8) 0.67667(4) 0.0257(2) Uani 1 1 d . . . . .
O6 O 0.51419(12) 0.29084(9) 0.71522(4) 0.0312(2) Uani 1 1 d . . . . .
C39 C 0.40460(18) -0.16038(12) 0.74581(6) 0.0334(3) Uani 1 1 d . . . . .
H39A H 0.4828 -0.1616 0.7611 0.040 Uiso 1 1 calc R U . . .
H39B H 0.3521 -0.2317 0.7282 0.040 Uiso 1 1 calc R U . . .
C40 C 0.33071(17) -0.13345(12) 0.78700(6) 0.0334(3) Uani 1 1 d . . . . .
H40A H 0.2529 -0.1307 0.7723 0.040 Uiso 1 1 calc R U . . .
H40B H 0.3041 -0.1882 0.8092 0.040 Uiso 1 1 calc R U . . .
C41 C 0.34059(15) -0.00736(13) 0.85438(6) 0.0302(3) Uani 1 1 d . . . . .
H41A H 0.3050 -0.0653 0.8746 0.036 Uiso 1 1 calc R U . . .
H41B H 0.2689 0.0047 0.8399 0.036 Uiso 1 1 calc R U . . .
C42 C 0.43017(16) 0.09016(13) 0.88687(6) 0.0314(3) Uani 1 1 d . . . . .
H42A H 0.3869 0.1063 0.9162 0.038 Uiso 1 1 calc R U . . .
H42B H 0.5054 0.0802 0.8992 0.038 Uiso 1 1 calc R U . . .
C43 C 0.54416(16) 0.27192(13) 0.88841(6) 0.0325(3) Uani 1 1 d . . . . .
H43A H 0.6239 0.2704 0.9020 0.039 Uiso 1 1 calc R U . . .
H43B H 0.4957 0.2833 0.9169 0.039 Uiso 1 1 calc R U . . .
C44 C 0.57553(18) 0.35947(13) 0.85716(7) 0.0370(4) Uani 1 1 d . . . . .
H44A H 0.4946 0.3585 0.8434 0.044 Uiso 1 1 calc R U . . .
H44B H 0.6204 0.4272 0.8793 0.044 Uiso 1 1 calc R U . . .
C45 C 0.78727(17) 0.38432(13) 0.83461(6) 0.0355(4) Uani 1 1 d . . . . .
H45A H 0.7860 0.3510 0.8649 0.043 Uiso 1 1 calc R U . . .
H45B H 0.8279 0.4612 0.8448 0.043 Uiso 1 1 calc R U . . .
C46 C 0.86774(16) 0.35370(13) 0.79758(6) 0.0356(4) Uani 1 1 d . . . . .
H46A H 0.8685 0.3849 0.7666 0.043 Uiso 1 1 calc R U . . .
H46B H 0.9567 0.3803 0.8121 0.043 Uiso 1 1 calc R U . . .
C47 C 0.89171(15) 0.21012(14) 0.75228(6) 0.0330(3) Uani 1 1 d . . . . .
H47A H 0.9818 0.2413 0.7660 0.040 Uiso 1 1 calc R U . . .
H47B H 0.8882 0.2343 0.7196 0.040 Uiso 1 1 calc R U . . .
C48 C 0.84154(15) 0.09305(14) 0.74524(6) 0.0318(3) Uani 1 1 d . . . . .
H48A H 0.8971 0.0696 0.7239 0.038 Uiso 1 1 calc R U . . .
H48B H 0.8407 0.0685 0.7781 0.038 Uiso 1 1 calc R U . . .
C49 C 0.67035(16) -0.05972(12) 0.70707(7) 0.0334(3) Uani 1 1 d . . . . .
H49A H 0.6635 -0.0953 0.7370 0.040 Uiso 1 1 calc R U . . .
H49B H 0.7312 -0.0751 0.6854 0.040 Uiso 1 1 calc R U . . .
C50 C 0.54130(16) -0.09980(12) 0.67890(6) 0.0309(3) Uani 1 1 d . . . . .
H50A H 0.5497 -0.0627 0.6495 0.037 Uiso 1 1 calc R U . . .
H50B H 0.5138 -0.1753 0.6663 0.037 Uiso 1 1 calc R U . . .
C51 C 0.6514(2) 0.42437(13) 0.77988(8) 0.0466(5) Uani 1 1 d . . . . .
H51A H 0.7224 0.4354 0.7578 0.056 Uiso 1 1 calc R U . . .
H51B H 0.6654 0.4933 0.7990 0.056 Uiso 1 1 calc R U . . .
C52 C 0.5278(2) 0.38350(15) 0.74783(8) 0.0478(5) Uani 1 1 d . . . . .
H52A H 0.4552 0.3674 0.7694 0.057 Uiso 1 1 calc R U . . .
H52B H 0.5275 0.4376 0.7278 0.057 Uiso 1 1 calc R U . . .
C53 C 0.40458(17) 0.25691(14) 0.68125(6) 0.0317(3) Uani 1 1 d . . . . .
H53A H 0.4131 0.3128 0.6609 0.038 Uiso 1 1 calc R U . . .
H53B H 0.3275 0.2428 0.7002 0.038 Uiso 1 1 calc R U . . .
C54 C 0.39065(16) 0.15936(13) 0.64759(6) 0.0298(3) Uani 1 1 d . . . . .
H54A H 0.3173 0.1383 0.6227 0.036 Uiso 1 1 calc R U . . .
H54B H 0.4686 0.1729 0.6292 0.036 Uiso 1 1 calc R U . . .
C55 C 0.34852(15) -0.01807(12) 0.64470(6) 0.0293(3) Uani 1 1 d . . . . .
H55A H 0.4224 -0.0083 0.6243 0.035 Uiso 1 1 calc R U . . .
H55B H 0.2720 -0.0376 0.6217 0.035 Uiso 1 1 calc R U . . .
C56 C 0.32863(15) -0.10441(12) 0.67599(6) 0.0304(3) Uani 1 1 d . . . . .
H56A H 0.2562 -0.1117 0.6969 0.037 Uiso 1 1 calc R U . . .
H56B H 0.3050 -0.1714 0.6533 0.037 Uiso 1 1 calc R U . . .
C57 C 0.1825(2) 0.19923(19) 0.84495(8) 0.0508(5) Uani 1 1 d D . . . .
H57A H 0.0932 0.1622 0.8534 0.061 Uiso 1 1 calc R U . A 1
H57B H 0.2386 0.1859 0.8687 0.061 Uiso 1 1 calc R U . A 1
Cl1A Cl 0.2002(5) 0.1486(3) 0.78156(11) 0.0398(9) Uani 0.51(3) 1 d . . P B 1
Cl2A Cl 0.2215(4) 0.3321(3) 0.8510(2) 0.0424(9) Uani 0.51(3) 1 d . . P B 1
Cl1B Cl 0.1919(6) 0.1581(6) 0.7840(2) 0.0651(14) Uani 0.49(3) 1 d D . P B 2
Cl2B Cl 0.2340(9) 0.3423(6) 0.8573(4) 0.0700(14) Uani 0.49(3) 1 d D . P B 2
C58 C 0.84627(18) 0.18136(14) 0.58995(8) 0.0393(4) Uani 1 1 d . . . . .
H58A H 0.8613 0.1817 0.5539 0.047 Uiso 1 1 calc R U . . .
H58B H 0.8803 0.2551 0.6065 0.047 Uiso 1 1 calc R U . . .
Cl3 Cl 0.92790(5) 0.11546(4) 0.61643(2) 0.04059(10) Uani 1 1 d . . . . .
Cl4 Cl 0.68046(4) 0.12070(3) 0.59675(2) 0.03669(9) Uani 1 1 d . . . . .
C59 C 0.11891(19) 0.16239(14) 0.41021(6) 0.0361(4) Uani 1 1 d . . . . .
H59A H 0.0733 0.1829 0.4375 0.043 Uiso 1 1 calc R U . . .
H59B H 0.1523 0.1139 0.4220 0.043 Uiso 1 1 calc R U . . .
Cl5 Cl 0.24676(6) 0.27444(5) 0.39638(2) 0.06176(16) Uani 1 1 d . . . . .
Cl6 Cl 0.01005(4) 0.09682(4) 0.35665(2) 0.03736(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
K K 0.2009 0.2494 '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
C19 Fe1 C19 180.0 2_766 .
C19 Fe1 N1 90.91(5) 2_766 .
C19 Fe1 N1 89.09(5) . .
C19 Fe1 N1 89.09(5) 2_766 2_766
C19 Fe1 N1 90.91(5) . 2_766
N1 Fe1 N1 180.00(5) . 2_766
C19 Fe1 N2 86.64(5) 2_766 2_766
C19 Fe1 N2 93.36(5) . 2_766
N1 Fe1 N2 89.75(4) . 2_766
N1 Fe1 N2 90.25(4) 2_766 2_766
C19 Fe1 N2 93.36(5) 2_766 .
C19 Fe1 N2 86.64(5) . .
N1 Fe1 N2 90.25(4) . .
N1 Fe1 N2 89.75(4) 2_766 .
N2 Fe1 N2 180.0 2_766 .
C(A1 N1 C(A2 105.84(9) . .
C(A1 N1 Fe1 127.38(8) . .
C(A2 N1 Fe1 126.73(8) . .
C(A3 N2 C(A4 105.52(10) . .
C(A3 N2 Fe1 126.87(8) . .
C(A4 N2 Fe1 127.32(8) . .
N1 C(A1 C(M2 126.53(11) . 2_766
N1 C(A1 C(B1 110.19(10) . .
C(M2 C(A1 C(B1 123.28(10) 2_766 .
N1 C(A2 C(M1 126.71(10) . .
N1 C(A2 C(B2 110.13(10) . .
C(M1 C(A2 C(B2 123.13(11) . .
N2 C(A3 C(M1 125.88(11) . .
N2 C(A3 C(B3 110.40(10) . .
C(M1 C(A3 C(B3 123.71(11) . .
N2 C(A4 C(M2 125.89(11) . .
N2 C(A4 C(B4 110.45(10) . .
C(M2 C(A4 C(B4 123.63(11) . .
C(B2 C(B1 C(A1 107.04(10) . .
C(B2 C(B1 H(B1 126.5 . .
C(A1 C(B1 H(B1 126.5 . .
C(B1 C(B2 C(A2 106.79(11) . .
C(B1 C(B2 H(B2 126.6 . .
C(A2 C(B2 H(B2 126.6 . .
C(B4 C(B3 C(A3 106.85(11) . .
C(B4 C(B3 H(B3 126.6 . .
C(A3 C(B3 H(B3 126.6 . .
C(B3 C(B4 C(A4 106.77(10) . .
C(B3 C(B4 H(B4 126.6 . .
C(A4 C(B4 H(B4 126.6 . .
C(A2 C(M1 C(A3 123.29(11) . .
C(A2 C(M1 C1 117.64(10) . .
C(A3 C(M1 C1 118.90(10) . .
C(A4 C(M2 C(A1 123.09(11) . 2_766
C(A4 C(M2 C10 118.81(11) . .
C(A1 C(M2 C10 118.10(10) 2_766 .
C9 C1 C2 120.08(11) . .
C9 C1 C(M1 121.72(11) . .
C2 C1 C(M1 118.18(11) . .
C4 C2 C1 118.94(12) . .
C4 C2 C3 119.39(12) . .
C1 C2 C3 121.66(11) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 C2 121.67(13) . .
C5 C4 H4 119.2 . .
C2 C4 H4 119.2 . .
C7 C5 C4 118.86(12) . .
C7 C5 C6 120.89(14) . .
C4 C5 C6 120.25(14) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 C9 121.42(13) . .
C5 C7 H7 119.3 . .
C9 C7 H7 119.3 . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C9 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 C1 119.01(12) . .
C7 C9 C8 119.36(12) . .
C1 C9 C8 121.63(12) . .
C11 C10 C17 119.76(11) . .
C11 C10 C(M2 119.89(10) . .
C17 C10 C(M2 120.32(11) . .
C13 C11 C10 119.16(11) . .
C13 C11 C12 119.65(12) . .
C10 C11 C12 121.18(11) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C11 121.86(12) . .
C14 C13 H13 119.1 . .
C11 C13 H13 119.1 . .
C16 C14 C13 118.24(11) . .
C16 C14 C15 121.12(13) . .
C13 C14 C15 120.63(13) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 C17 121.91(12) . .
C14 C16 H16 119.0 . .
C17 C16 H16 119.0 . .
C16 C17 C10 118.98(12) . .
C16 C17 C18 119.33(11) . .
C10 C17 C18 121.69(11) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N3 C19 Fe1 174.87(12) . .
C38 Fe2 C38 180.00(7) . 2
C38 Fe2 N5 90.00(6) . 2
C38 Fe2 N5 90.00(6) 2 2
C38 Fe2 N5 90.00(6) . .
C38 Fe2 N5 90.00(6) 2 .
N5 Fe2 N5 180.0 2 .
C38 Fe2 N4 86.14(6) . .
C38 Fe2 N4 93.86(6) 2 .
N5 Fe2 N4 90.32(5) 2 .
N5 Fe2 N4 89.68(5) . .
C38 Fe2 N4 93.86(6) . 2
C38 Fe2 N4 86.14(6) 2 2
N5 Fe2 N4 89.68(5) 2 2
N5 Fe2 N4 90.32(5) . 2
N4 Fe2 N4 180.0 . 2
C(A6 N4 C(A5 105.59(11) . .
C(A6 N4 Fe2 127.20(9) . .
C(A5 N4 Fe2 126.89(9) . .
C(A7 N5 C(A8 105.76(11) . .
C(A7 N5 Fe2 127.44(9) . .
C(A8 N5 Fe2 126.80(9) . .
N4 C(A5 C(M4 125.98(12) . .
N4 C(A5 C(B5 110.46(12) . .
C(M4 C(A5 C(B5 123.56(12) . .
N4 C(A6 C(M3 126.42(12) . .
N4 C(A6 C(B6 110.27(12) . .
C(M3 C(A6 C(B6 123.23(13) . .
N5 C(A7 C(M3 126.18(12) . .
N5 C(A7 C(B7 110.23(12) . .
C(M3 C(A7 C(B7 123.56(13) . .
N5 C(A8 C(M4 126.16(12) . 2
N5 C(A8 C(B8 110.13(12) . .
C(M4 C(A8 C(B8 123.70(12) 2 .
C(B6 C(B5 C(A5 106.79(12) . .
C(B6 C(B5 H(B5 126.6 . .
C(A5 C(B5 H(B5 126.6 . .
C(B5 C(B6 C(A6 106.86(13) . .
C(B5 C(B6 H(B6 126.6 . .
C(A6 C(B6 H(B6 126.6 . .
C(B8 C(B7 C(A7 106.99(12) . .
C(B8 C(B7 H(B7 126.5 . .
C(A7 C(B7 H(B7 126.5 . .
C(B7 C(B8 C(A8 106.85(12) . .
C(B7 C(B8 H(B8 126.6 . .
C(A8 C(B8 H(B8 126.6 . .
C(A6 C(M3 C(A7 122.96(13) . .
C(A6 C(M3 C20 116.90(12) . .
C(A7 C(M3 C20 120.12(12) . .
C(A8 C(M4 C(A5 123.62(12) 2 .
C(A8 C(M4 C29 118.15(12) 2 .
C(A5 C(M4 C29 118.23(12) . .
C27 C20 C21 119.63(13) . .
C27 C20 C(M3 119.84(13) . .
C21 C20 C(M3 120.39(14) . .
C23 C21 C20 118.93(15) . .
C23 C21 C22 119.58(15) . .
C20 C21 C22 121.49(14) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C21 122.03(15) . .
C24 C23 H23 119.0 . .
C21 C23 H23 119.0 . .
C23 C24 C26 118.18(14) . .
C23 C24 C25 120.75(15) . .
C26 C24 C25 121.04(16) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 C27 121.74(15) . .
C24 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C26 C27 C20 119.41(14) . .
C26 C27 C28 120.02(15) . .
C20 C27 C28 120.56(13) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C36 119.98(12) . .
C30 C29 C(M4 120.04(12) . .
C36 C29 C(M4 119.98(12) . .
C32 C30 C29 119.36(12) . .
C32 C30 C31 120.18(12) . .
C29 C30 C31 120.45(11) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C32 C30 121.46(12) . .
C33 C32 H32 119.3 . .
C30 C32 H32 119.3 . .
C35 C33 C32 118.44(12) . .
C35 C33 C34 121.37(13) . .
C32 C33 C34 120.18(13) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 C36 121.85(13) . .
C33 C35 H35 119.1 . .
C36 C35 H35 119.1 . .
C35 C36 C29 118.87(13) . .
C35 C36 C37 120.13(15) . .
C29 C36 C37 121.00(14) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N6 C38 Fe2 175.29(15) . .
O3 K1 O2 135.77(3) . .
O3 K1 O6 118.12(3) . .
O2 K1 O6 100.12(3) . .
O3 K1 O5 99.13(3) . .
O2 K1 O5 119.86(3) . .
O6 K1 O5 60.01(3) . .
O3 K1 O1 96.47(3) . .
O2 K1 O1 59.88(3) . .
O6 K1 O1 140.78(4) . .
O5 K1 O1 98.82(3) . .
O3 K1 O4 59.22(3) . .
O2 K1 O4 96.88(3) . .
O6 K1 O4 96.97(4) . .
O5 K1 O4 138.31(3) . .
O1 K1 O4 117.51(3) . .
O3 K1 N7 60.90(3) . .
O2 K1 N7 119.35(4) . .
O6 K1 N7 119.51(4) . .
O5 K1 N7 60.89(3) . .
O1 K1 N7 60.44(3) . .
O4 K1 N7 119.23(4) . .
O3 K1 N8 118.29(4) . .
O2 K1 N8 60.84(4) . .
O6 K1 N8 61.14(4) . .
O5 K1 N8 119.88(4) . .
O1 K1 N8 119.56(4) . .
O4 K1 N8 59.90(4) . .
N7 K1 N8 179.09(4) . .
C50 N7 C39 110.12(13) . .
C50 N7 C56 110.18(13) . .
C39 N7 C56 109.84(13) . .
C50 N7 K1 108.03(8) . .
C39 N7 K1 109.84(9) . .
C56 N7 K1 108.81(9) . .
C45 N8 C51 110.08(15) . .
C45 N8 C44 109.96(13) . .
C51 N8 C44 110.18(15) . .
C45 N8 K1 110.10(10) . .
C51 N8 K1 108.58(10) . .
C44 N8 K1 107.91(10) . .
C40 O1 C41 110.77(12) . .
C40 O1 K1 117.84(9) . .
C41 O1 K1 113.61(9) . .
C43 O2 C42 110.47(12) . .
C43 O2 K1 119.10(9) . .
C42 O2 K1 116.23(9) . .
C48 O3 C49 111.06(12) . .
C48 O3 K1 117.43(9) . .
C49 O3 K1 119.25(9) . .
C46 O4 C47 110.78(12) . .
C46 O4 K1 117.98(10) . .
C47 O4 K1 114.22(9) . .
C55 O5 C54 110.15(11) . .
C55 O5 K1 117.76(8) . .
C54 O5 K1 114.51(9) . .
C53 O6 C52 110.41(13) . .
C53 O6 K1 116.06(9) . .
C52 O6 K1 115.78(9) . .
N7 C39 C40 113.66(13) . .
N7 C39 H39A 108.8 . .
C40 C39 H39A 108.8 . .
N7 C39 H39B 108.8 . .
C40 C39 H39B 108.8 . .
H39A C39 H39B 107.7 . .
O1 C40 C39 109.66(13) . .
O1 C40 H40A 109.7 . .
C39 C40 H40A 109.7 . .
O1 C40 H40B 109.7 . .
C39 C40 H40B 109.7 . .
H40A C40 H40B 108.2 . .
O1 C41 C42 108.99(13) . .
O1 C41 H41A 109.9 . .
C42 C41 H41A 109.9 . .
O1 C41 H41B 109.9 . .
C42 C41 H41B 109.9 . .
H41A C41 H41B 108.3 . .
O2 C42 C41 108.38(12) . .
O2 C42 H42A 110.0 . .
C41 C42 H42A 110.0 . .
O2 C42 H42B 110.0 . .
C41 C42 H42B 110.0 . .
H42A C42 H42B 108.4 . .
O2 C43 C44 108.73(13) . .
O2 C43 H43A 109.9 . .
C44 C43 H43A 109.9 . .
O2 C43 H43B 109.9 . .
C44 C43 H43B 109.9 . .
H43A C43 H43B 108.3 . .
N8 C44 C43 114.78(14) . .
N8 C44 H44A 108.6 . .
C43 C44 H44A 108.6 . .
N8 C44 H44B 108.6 . .
C43 C44 H44B 108.6 . .
H44A C44 H44B 107.5 . .
N8 C45 C46 114.10(13) . .
N8 C45 H45A 108.7 . .
C46 C45 H45A 108.7 . .
N8 C45 H45B 108.7 . .
C46 C45 H45B 108.7 . .
H45A C45 H45B 107.6 . .
O4 C46 C45 108.99(13) . .
O4 C46 H46A 109.9 . .
C45 C46 H46A 109.9 . .
O4 C46 H46B 109.9 . .
C45 C46 H46B 109.9 . .
H46A C46 H46B 108.3 . .
O4 C47 C48 108.98(13) . .
O4 C47 H47A 109.9 . .
C48 C47 H47A 109.9 . .
O4 C47 H47B 109.9 . .
C48 C47 H47B 109.9 . .
H47A C47 H47B 108.3 . .
O3 C48 C47 108.61(13) . .
O3 C48 H48A 110.0 . .
C47 C48 H48A 110.0 . .
O3 C48 H48B 110.0 . .
C47 C48 H48B 110.0 . .
H48A C48 H48B 108.3 . .
O3 C49 C50 109.22(12) . .
O3 C49 H49A 109.8 . .
C50 C49 H49A 109.8 . .
O3 C49 H49B 109.8 . .
C50 C49 H49B 109.8 . .
H49A C49 H49B 108.3 . .
N7 C50 C49 114.23(13) . .
N7 C50 H50A 108.7 . .
C49 C50 H50A 108.7 . .
N7 C50 H50B 108.7 . .
C49 C50 H50B 108.7 . .
H50A C50 H50B 107.6 . .
N8 C51 C52 113.84(16) . .
N8 C51 H51A 108.8 . .
C52 C51 H51A 108.8 . .
N8 C51 H51B 108.8 . .
C52 C51 H51B 108.8 . .
H51A C51 H51B 107.7 . .
O6 C52 C51 109.56(16) . .
O6 C52 H52A 109.8 . .
C51 C52 H52A 109.8 . .
O6 C52 H52B 109.8 . .
C51 C52 H52B 109.8 . .
H52A C52 H52B 108.2 . .
O6 C53 C54 109.92(12) . .
O6 C53 H53A 109.7 . .
C54 C53 H53A 109.7 . .
O6 C53 H53B 109.7 . .
C54 C53 H53B 109.7 . .
H53A C53 H53B 108.2 . .
O5 C54 C53 109.75(12) . .
O5 C54 H54A 109.7 . .
C53 C54 H54A 109.7 . .
O5 C54 H54B 109.7 . .
C53 C54 H54B 109.7 . .
H54A C54 H54B 108.2 . .
O5 C55 C56 109.56(12) . .
O5 C55 H55A 109.8 . .
C56 C55 H55A 109.8 . .
O5 C55 H55B 109.8 . .
C56 C55 H55B 109.8 . .
H55A C55 H55B 108.2 . .
N7 C56 C55 113.98(12) . .
N7 C56 H56A 108.8 . .
C55 C56 H56A 108.8 . .
N7 C56 H56B 108.8 . .
C55 C56 H56B 108.8 . .
H56A C56 H56B 107.7 . .
Cl2A C57 Cl1A 110.9(2) . .
Cl1B C57 Cl2B 111.6(3) . .
Cl2A C57 H57A 109.5 . .
Cl1A C57 H57A 109.5 . .
Cl2A C57 H57B 109.5 . .
Cl1A C57 H57B 109.5 . .
H57A C57 H57B 108.0 . .
Cl3 C58 Cl4 111.40(9) . .
Cl3 C58 H58A 109.3 . .
Cl4 C58 H58A 109.3 . .
Cl3 C58 H58B 109.3 . .
Cl4 C58 H58B 109.3 . .
H58A C58 H58B 108.0 . .
Cl5 C59 Cl6 111.35(9) . .
Cl5 C59 H59A 109.4 . .
Cl6 C59 H59A 109.4 . .
Cl5 C59 H59B 109.4 . .
Cl6 C59 H59B 109.4 . .
H59A C59 H59B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C19 1.9864(13) 2_766
Fe1 C19 1.9865(13) .
Fe1 N1 1.9907(10) .
Fe1 N1 1.9907(10) 2_766
Fe1 N2 2.0078(10) 2_766
Fe1 N2 2.0079(10) .
N1 C(A1 1.3730(15) .
N1 C(A2 1.3762(15) .
N2 C(A3 1.3763(15) .
N2 C(A4 1.3764(14) .
N3 C19 1.1565(18) .
C(A1 C(M2 1.3943(17) 2_766
C(A1 C(B1 1.4398(16) .
C(A2 C(M1 1.3924(16) .
C(A2 C(B2 1.4421(16) .
C(A3 C(M1 1.3938(16) .
C(A3 C(B3 1.4411(17) .
C(A4 C(M2 1.3922(16) .
C(A4 C(B4 1.4411(17) .
C(B1 C(B2 1.3547(18) .
C(B1 H(B1 0.9500 .
C(B2 H(B2 0.9500 .
C(B3 C(B4 1.3578(17) .
C(B3 H(B3 0.9500 .
C(B4 H(B4 0.9500 .
C(M1 C1 1.5007(17) .
C(M2 C(A1 1.3943(17) 2_766
C(M2 C10 1.4998(16) .
C1 C9 1.4048(18) .
C1 C2 1.4120(17) .
C2 C4 1.3957(18) .
C2 C3 1.5092(19) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.390(2) .
C4 H4 0.9500 .
C5 C7 1.389(2) .
C5 C6 1.511(2) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C9 1.4036(19) .
C7 H7 0.9500 .
C8 C9 1.5064(19) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C10 C11 1.4083(17) .
C10 C17 1.4104(16) .
C11 C13 1.3958(17) .
C11 C12 1.5108(18) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.3925(19) .
C13 H13 0.9500 .
C14 C16 1.390(2) .
C14 C15 1.5128(18) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.3991(17) .
C16 H16 0.9500 .
C17 C18 1.5114(18) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
Fe2 C38 1.9841(17) .
Fe2 C38 1.9841(17) 2
Fe2 N5 1.9990(11) 2
Fe2 N5 1.9990(11) .
Fe2 N4 2.0018(11) .
Fe2 N4 2.0019(11) 2
N4 C(A6 1.3757(18) .
N4 C(A5 1.3766(16) .
N5 C(A7 1.3746(18) .
N5 C(A8 1.3782(16) .
N6 C38 1.151(2) .
C(A5 C(M4 1.3946(19) .
C(A5 C(B5 1.4416(19) .
C(A6 C(M3 1.3917(18) .
C(A6 C(B6 1.4451(19) .
C(A7 C(M3 1.3947(19) .
C(A7 C(B7 1.4391(18) .
C(A8 C(M4 1.3943(19) 2
C(A8 C(B8 1.4408(19) .
C(B5 C(B6 1.357(2) .
C(B5 H(B5 0.9500 .
C(B6 H(B6 0.9500 .
C(B7 C(B8 1.357(2) .
C(B7 H(B7 0.9500 .
C(B8 H(B8 0.9500 .
C(M3 C20 1.5051(19) .
C(M4 C(A8 1.3944(19) 2
C(M4 C29 1.4997(18) .
C20 C27 1.403(2) .
C20 C21 1.408(2) .
C21 C23 1.402(2) .
C21 C22 1.507(3) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.385(3) .
C23 H23 0.9500 .
C24 C26 1.391(2) .
C24 C25 1.517(2) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.397(2) .
C26 H26 0.9500 .
C27 C28 1.512(2) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.4034(19) .
C29 C36 1.405(2) .
C30 C32 1.3945(17) .
C30 C31 1.508(2) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.3943(19) .
C32 H32 0.9500 .
C33 C35 1.386(2) .
C33 C34 1.5080(18) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.400(2) .
C35 H35 0.9500 .
C36 C37 1.512(2) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
K1 O3 2.8074(11) .
K1 O2 2.8085(11) .
K1 O6 2.8248(11) .
K1 O5 2.8378(10) .
K1 O1 2.8463(11) .
K1 O4 2.8683(11) .
K1 N7 2.9841(12) .
K1 N8 3.0009(13) .
N7 C50 1.473(2) .
N7 C39 1.474(2) .
N7 C56 1.475(2) .
N8 C45 1.469(2) .
N8 C51 1.469(2) .
N8 C44 1.475(2) .
O1 C40 1.4211(19) .
O1 C41 1.4246(19) .
O2 C43 1.4267(19) .
O2 C42 1.437(2) .
O3 C48 1.4236(18) .
O3 C49 1.4248(18) .
O4 C46 1.421(2) .
O4 C47 1.427(2) .
O5 C55 1.4228(18) .
O5 C54 1.4285(18) .
O6 C53 1.422(2) .
O6 C52 1.429(2) .
C39 C40 1.509(2) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.497(2) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.509(3) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.509(3) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.496(2) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.508(2) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.507(3) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.497(2) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.512(2) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 Cl1B 1.693(7) .
C57 Cl2A 1.726(4) .
C57 Cl1A 1.814(5) .
C57 Cl2B 1.840(8) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 Cl3 1.7630(18) .
C58 Cl4 1.7669(19) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 Cl5 1.754(2) .
C59 Cl6 1.7830(19) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
