#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:41:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179257 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/77/4317761.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_4317761
loop_
_publ_author_name
'Krystyna Rachlewicz'
'Lechosław Latos-Grażyński'
'Emanuel Vogel'
'Zbigniew Ciunik'
'Lucjan B. Jerzykiewicz'
_publ_section_title
;
 Five-Coordinate Iron(III) Porphycenes: 1H NMR, Magnetic, and Structural
 Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1979
_journal_page_last               1988
_journal_paper_doi               10.1021/ic010725j
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C32 H36 Cl Fe N4'
_chemical_formula_weight         567.95
_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                112.22(3)
_cell_angle_beta                 97.85(3)
_cell_angle_gamma                96.76(3)
_cell_formula_units_Z            2
_cell_length_a                   9.496(2)
_cell_length_b                   12.281(2)
_cell_length_c                   13.338(3)
_cell_measurement_reflns_used    3000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.98
_cell_measurement_theta_min      2.92
_cell_volume                     1401.9(6)
_computing_cell_refinement       'Kuma CCDKM4 software, version 1.166'
_computing_data_collection       'Kuma CCDKM4 software, version 1.166'
_computing_data_reduction        'Kuma CCDKM4 software, version 1.166'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Kuma KM4CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10413
_diffrn_reflns_theta_full        28.98
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.9614
_exptl_absorpt_correction_T_min  0.8791
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6514
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0499P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                4574
_reflns_number_total             6514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010725j_1.cif
_cod_data_source_block           compound_1_C32H36ClFeN4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1401.9(5)
_cod_database_code               4317761
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.84545(3) 0.22239(2) 0.04244(2) 0.02659(10) Uani 1 d . A 1
Cl1 Cl 0.66590(6) 0.26716(5) -0.05535(5) 0.03544(15) Uani 1 d . A 1
N1 N 0.7539(10) 0.1802(5) 0.1521(6) 0.0240(13) Uani 0.8080(15) d PD A 1
N2 N 0.9244(6) 0.3729(4) 0.1744(4) 0.0235(11) Uani 0.8080(15) d PD A 1
N3 N 0.8452(10) 0.0496(5) -0.0483(6) 0.0222(13) Uani 0.8080(15) d PD A 1
N4 N 1.0171(4) 0.2423(3) -0.0240(3) 0.0223(7) Uani 0.8080(15) d PD A 1
C1 C 0.6619(3) 0.0871(2) 0.1572(2) 0.0219(5) Uani 0.8080(15) d PD A 1
C2 C 0.6092(7) 0.1307(5) 0.2588(5) 0.0219(11) Uani 0.8080(15) d PD A 1
C3 C 0.6745(3) 0.2498(2) 0.3155(2) 0.0273(6) Uani 0.8080(15) d PD A 1
H3 H 0.6623 0.3025 0.3859 0.033 Uiso 0.8080(15) calc PR A 1
C4 C 0.7631(3) 0.2779(2) 0.2481(2) 0.0241(5) Uani 0.8080(15) d PD A 1
C5 C 0.8549(3) 0.3836(2) 0.2604(2) 0.0245(5) Uani 0.8080(15) d PD A 1
C6 C 0.8927(3) 0.5001(2) 0.3441(2) 0.0278(6) Uani 0.8080(15) d PD A 1
H6 H 0.8585 0.5286 0.4114 0.033 Uiso 0.8080(15) calc PR A 1
C7 C 0.9883(10) 0.5644(5) 0.3099(6) 0.0262(16) Uani 0.8080(15) d PD A 1
C8 C 1.0073(3) 0.4851(2) 0.2020(2) 0.0234(5) Uani 0.8080(15) d PD A 1
C9 C 1.1012(3) 0.5178(2) 0.1426(2) 0.0237(5) Uani 0.8080(15) d PD A 1
H9 H 1.1422 0.6006 0.1744 0.028 Uiso 0.8080(15) calc PR A 1
C10 C 1.1475(3) 0.4538(2) 0.0461(2) 0.0244(5) Uani 0.8080(15) d PD A 1
H10 H 1.2142 0.5015 0.0255 0.029 Uiso 0.8080(15) calc PR A 1
C11 C 1.1154(3) 0.3338(2) -0.0261(2) 0.0219(5) Uani 0.8080(15) d PD A 1
C12 C 1.1872(3) 0.2842(4) -0.1188(3) 0.0226(6) Uani 0.8080(15) d PD A 1
C13 C 1.1307(3) 0.1644(2) -0.1698(2) 0.0239(5) Uani 0.8080(15) d PD A 1
H13 H 1.1564 0.1081 -0.2329 0.029 Uiso 0.8080(15) calc PR A 1
C14 C 1.0265(3) 0.1399(2) -0.1107(2) 0.0221(5) Uani 0.8080(15) d PD A 1
C15 C 0.9349(3) 0.0346(2) -0.1229(2) 0.0224(5) Uani 0.8080(15) d PD A 1
C16 C 0.9099(3) -0.0860(2) -0.1995(2) 0.0244(5) Uani 0.8080(15) d PD A 1
H16 H 0.9574 -0.1180 -0.2596 0.029 Uiso 0.8080(15) calc PR A 1
C17 C 0.8045(9) -0.1480(4) -0.1707(4) 0.0205(13) Uani 0.8080(15) d PD A 1
C18 C 0.7647(3) -0.0622(2) -0.0740(2) 0.0223(5) Uani 0.8080(15) d PD A 1
C19 C 0.6643(3) -0.0933(2) -0.0185(2) 0.0240(5) Uani 0.8080(15) d PD A 1
H19 H 0.6147 -0.1740 -0.0549 0.029 Uiso 0.8080(15) calc PR A 1
C20 C 0.6218(3) -0.0302(2) 0.0795(2) 0.0238(5) Uani 0.8080(15) d PD A 1
H20 H 0.5502 -0.0770 0.0972 0.029 Uiso 0.8080(15) calc PR A 1
C21 C 0.5062(3) 0.0583(3) 0.2963(2) 0.0262(6) Uani 0.8080(15) d PD A 1
H21A H 0.5508 -0.0082 0.3028 0.031 Uiso 0.8080(15) calc PR A 1
H21B H 0.4171 0.0226 0.2386 0.031 Uiso 0.8080(15) calc PR A 1
C22 C 0.4645(3) 0.1277(3) 0.4051(2) 0.0335(6) Uani 0.8080(15) d PD A 1
H22A H 0.4288 0.1991 0.4020 0.040 Uiso 0.8080(15) calc PR A 1
H22B H 0.5513 0.1556 0.4649 0.040 Uiso 0.8080(15) calc PR A 1
C23 C 0.3484(4) 0.0531(4) 0.4322(3) 0.0376(8) Uani 0.8080(15) d PD A 1
H23A H 0.2597 0.0303 0.3762 0.056 Uiso 0.8080(15) calc PR A 1
H23B H 0.3288 0.1000 0.5050 0.056 Uiso 0.8080(15) calc PR A 1
H23C H 0.3819 -0.0192 0.4330 0.056 Uiso 0.8080(15) calc PR A 1
C24 C 1.0602(3) 0.6941(2) 0.3691(2) 0.0277(6) Uani 0.8080(15) d PD A 1
H24A H 1.0360 0.7363 0.3206 0.033 Uiso 0.8080(15) calc PR A 1
H24B H 1.1663 0.6990 0.3821 0.033 Uiso 0.8080(15) calc PR A 1
C25 C 1.0165(3) 0.7581(2) 0.4790(2) 0.0323(6) Uani 0.8080(15) d PD A 1
H25A H 0.9104 0.7538 0.4665 0.039 Uiso 0.8080(15) calc PR A 1
H25B H 1.0414 0.7170 0.5282 0.039 Uiso 0.8080(15) calc PR A 1
C26 C 1.0911(11) 0.8886(5) 0.5352(6) 0.0328(16) Uani 0.8080(15) d PD A 1
H26A H 1.1946 0.8933 0.5597 0.049 Uiso 0.8080(15) calc PR A 1
H26B H 1.0489 0.9297 0.5992 0.049 Uiso 0.8080(15) calc PR A 1
H26C H 1.0781 0.9270 0.4830 0.049 Uiso 0.8080(15) calc PR A 1
C27 C 1.3033(3) 0.3543(3) -0.1477(3) 0.0272(6) Uani 0.8080(15) d PD A 1
H27A H 1.3880 0.3858 -0.0859 0.033 Uiso 0.8080(15) calc PR A 1
H27B H 1.2673 0.4237 -0.1555 0.033 Uiso 0.8080(15) calc PR A 1
C28 C 1.3519(3) 0.2826(3) -0.2531(2) 0.0363(7) Uani 0.8080(15) d PD A 1
H28A H 1.2670 0.2475 -0.3147 0.044 Uiso 0.8080(15) calc PR A 1
H28B H 1.3942 0.2162 -0.2441 0.044 Uiso 0.8080(15) calc PR A 1
C29 C 1.4642(4) 0.3611(3) -0.2816(3) 0.0424(8) Uani 0.8080(15) d PD A 1
H29A H 1.4231 0.4277 -0.2892 0.064 Uiso 0.8080(15) calc PR A 1
H29B H 1.4908 0.3130 -0.3513 0.064 Uiso 0.8080(15) calc PR A 1
H29C H 1.5505 0.3926 -0.2225 0.064 Uiso 0.8080(15) calc PR A 1
C30 C 0.7339(3) -0.2777(2) -0.2288(2) 0.0254(6) Uani 0.8080(15) d PD A 1
H30A H 0.6277 -0.2831 -0.2403 0.030 Uiso 0.8080(15) calc PR A 1
H30B H 0.7603 -0.3191 -0.1801 0.030 Uiso 0.8080(15) calc PR A 1
C31 C 0.7745(3) -0.3435(2) -0.3402(2) 0.0298(6) Uani 0.8080(15) d PD A 1
H31A H 0.7541 -0.3000 -0.3881 0.036 Uiso 0.8080(15) calc PR A 1
H31B H 0.8795 -0.3445 -0.3289 0.036 Uiso 0.8080(15) calc PR A 1
C32 C 0.6919(14) -0.4698(7) -0.3968(6) 0.037(3) Uani 0.8080(15) d PD A 1
H32A H 0.7071 -0.5117 -0.3477 0.056 Uiso 0.8080(15) calc PR A 1
H32B H 0.7262 -0.5113 -0.4649 0.056 Uiso 0.8080(15) calc PR A 1
H32C H 0.5886 -0.4690 -0.4147 0.056 Uiso 0.8080(15) calc PR A 1
N1' N 0.843(4) 0.050(2) -0.035(2) 0.015(5) Uiso 0.1920(15) d PD A 2
N2' N 0.752(4) 0.1645(16) 0.146(2) 0.015(5) Uiso 0.1920(15) d PD A 2
N3' N 1.0168(17) 0.2721(10) -0.0133(12) 0.012(3) Uiso 0.1920(15) d PD A 2
N4' N 0.922(3) 0.3890(16) 0.1682(16) 0.012(4) Uiso 0.1920(15) d PD A 2
C1' C 0.8696(12) -0.0225(9) -0.1368(8) 0.023(2) Uiso 0.1920(15) d PD A 2
C2' C 0.785(4) -0.1409(16) -0.168(2) 0.027(9) Uiso 0.1920(15) d PD A 2
C3' C 0.7160(11) -0.1356(9) -0.0835(8) 0.022(2) Uiso 0.1920(15) d PD A 2
H3' H 0.6596 -0.2017 -0.0782 0.026 Uiso 0.1920(15) calc PR A 2
C4' C 0.7417(11) -0.0168(8) -0.0055(8) 0.023(2) Uiso 0.1920(15) d PD A 2
C5' C 0.6951(11) 0.0448(8) 0.0938(8) 0.022(2) Uiso 0.1920(15) d PD A 2
C6' C 0.6067(11) 0.0096(9) 0.1543(8) 0.022(2) Uiso 0.1920(15) d PD A 2
H6' H 0.5564 -0.0692 0.1355 0.026 Uiso 0.1920(15) calc PR A 2
C7' C 0.605(4) 0.1088(16) 0.246(2) 0.036(9) Uiso 0.1920(15) d PD A 2
C8' C 0.6903(12) 0.2105(8) 0.2378(8) 0.024(2) Uiso 0.1920(15) d PD A 2
C9' C 0.7140(11) 0.3276(8) 0.3147(8) 0.026(2) Uiso 0.1920(15) d PD A 2
H9' H 0.6591 0.3377 0.3711 0.031 Uiso 0.1920(15) calc PR A 2
C10' C 0.7993(12) 0.4327(9) 0.3279(9) 0.029(3) Uiso 0.1920(15) d PD A 2
H10' H 0.7902 0.4999 0.3905 0.035 Uiso 0.1920(15) calc PR A 2
C11' C 0.8944(11) 0.4596(9) 0.2690(8) 0.023(2) Uiso 0.1920(15) d PD A 2
C12' C 0.986(4) 0.5776(18) 0.304(2) 0.014(6) Uiso 0.1920(15) d PD A 2
C13' C 1.0721(11) 0.5699(9) 0.2275(8) 0.024(2) Uiso 0.1920(15) d PD A 2
H13' H 1.1451 0.6316 0.2303 0.029 Uiso 0.1920(15) calc PR A 2
C14' C 1.0313(12) 0.4535(9) 0.1440(8) 0.025(2) Uiso 0.1920(15) d PD A 2
C15' C 1.0825(12) 0.3902(9) 0.0475(8) 0.027(2) Uiso 0.1920(15) d PD A 2
C16' C 1.1907(12) 0.4203(9) -0.0064(9) 0.027(2) Uiso 0.1920(15) d PD A 2
H16' H 1.2513 0.4961 0.0162 0.033 Uiso 0.1920(15) calc PR A 2
C17' C 1.1907(17) 0.3205(11) -0.0956(12) 0.022(4) Uiso 0.1920(15) d PD A 2
C18' C 1.0811(11) 0.2266(8) -0.1005(8) 0.021(2) Uiso 0.1920(15) d PD A 2
C19' C 1.0531(11) 0.1123(8) -0.1831(8) 0.019(2) Uiso 0.1920(15) d PD A 2
H19' H 1.1030 0.1040 -0.2419 0.023 Uiso 0.1920(15) calc PR A 2
C20' C 0.9645(11) 0.0069(9) -0.1955(9) 0.025(2) Uiso 0.1920(15) d PD A 2
H20' H 0.9716 -0.0599 -0.2593 0.030 Uiso 0.1920(15) calc PR A 2
C21' C 0.7979(11) -0.2499(8) -0.2662(8) 0.023(2) Uiso 0.1920(15) d PD A 2
H21C H 0.8964 -0.2673 -0.2536 0.027 Uiso 0.1920(15) calc PR A 2
H21D H 0.7870 -0.2310 -0.3324 0.027 Uiso 0.1920(15) calc PR A 2
C22' C 0.6891(11) -0.3622(8) -0.2906(8) 0.020(2) Uiso 0.1920(15) d PD A 2
H22C H 0.7123 -0.3901 -0.2307 0.024 Uiso 0.1920(15) calc PR A 2
H22D H 0.5918 -0.3410 -0.2888 0.024 Uiso 0.1920(15) calc PR A 2
C23' C 0.683(6) -0.464(3) -0.399(3) 0.039(13) Uiso 0.1920(15) d PD A 2
H23D H 0.6601 -0.4380 -0.4597 0.059 Uiso 0.1920(15) calc PR A 2
H23E H 0.6081 -0.5314 -0.4090 0.059 Uiso 0.1920(15) calc PR A 2
H23F H 0.7770 -0.4898 -0.4007 0.059 Uiso 0.1920(15) calc PR A 2
C24' C 0.5159(14) 0.1173(11) 0.3332(10) 0.029(3) Uiso 0.1920(15) d PD A 2
H24C H 0.4492 0.1733 0.3328 0.034 Uiso 0.1920(15) calc PR A 2
H24D H 0.5816 0.1518 0.4064 0.034 Uiso 0.1920(15) calc PR A 2
C25' C 0.4280(12) -0.0007(9) 0.3191(9) 0.030(3) Uiso 0.1920(15) d PD A 2
H25C H 0.3667 -0.0377 0.2441 0.036 Uiso 0.1920(15) calc PR A 2
H25D H 0.4952 -0.0551 0.3242 0.036 Uiso 0.1920(15) calc PR A 2
C26' C 0.3329(19) 0.0095(14) 0.4022(13) 0.034(4) Uiso 0.1920(15) d PD A 2
H26D H 0.3909 0.0533 0.4769 0.051 Uiso 0.1920(15) calc PR A 2
H26E H 0.2897 -0.0708 0.3937 0.051 Uiso 0.1920(15) calc PR A 2
H26F H 0.2561 0.0525 0.3902 0.051 Uiso 0.1920(15) calc PR A 2
C27' C 0.9955(12) 0.6789(8) 0.4120(8) 0.026(2) Uiso 0.1920(15) d PD A 2
H27C H 1.0290 0.6533 0.4718 0.031 Uiso 0.1920(15) calc PR A 2
H27D H 0.8971 0.6960 0.4183 0.031 Uiso 0.1920(15) calc PR A 2
C28' C 1.0939(12) 0.7930(8) 0.4306(8) 0.027(2) Uiso 0.1920(15) d PD A 2
H28C H 1.0561 0.8232 0.3750 0.032 Uiso 0.1920(15) calc PR A 2
H28D H 1.1910 0.7756 0.4191 0.032 Uiso 0.1920(15) calc PR A 2
C29' C 1.108(5) 0.891(3) 0.546(3) 0.056(13) Uiso 0.1920(15) d PD A 2
H29D H 1.0130 0.9108 0.5572 0.085 Uiso 0.1920(15) calc PR A 2
H29E H 1.1743 0.9623 0.5537 0.085 Uiso 0.1920(15) calc PR A 2
H29F H 1.1465 0.8620 0.6017 0.085 Uiso 0.1920(15) calc PR A 2
C30' C 1.2890(16) 0.3075(11) -0.1805(11) 0.031(4) Uiso 0.1920(15) d PD A 2
H30C H 1.2276 0.2790 -0.2549 0.037 Uiso 0.1920(15) calc PR A 2
H30D H 1.3474 0.2459 -0.1803 0.037 Uiso 0.1920(15) calc PR A 2
C31' C 1.3919(12) 0.4245(9) -0.1584(9) 0.031(3) Uiso 0.1920(15) d PD A 2
H31C H 1.3338 0.4869 -0.1566 0.037 Uiso 0.1920(15) calc PR A 2
H31D H 1.4552 0.4520 -0.0848 0.037 Uiso 0.1920(15) calc PR A 2
C32' C 1.4845(18) 0.4119(14) -0.2430(13) 0.044(4) Uiso 0.1920(15) d PD A 2
H32D H 1.5371 0.3464 -0.2493 0.066 Uiso 0.1920(15) calc PR A 2
H32E H 1.5537 0.4867 -0.2206 0.066 Uiso 0.1920(15) calc PR A 2
H32F H 1.4232 0.3945 -0.3146 0.066 Uiso 0.1920(15) calc PR A 2
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
N2 Fe1 N4 91.53(17) . . ?
N2 Fe1 N1 81.6(2) . . ?
N4 Fe1 N1 150.4(4) . . ?
N2 Fe1 N3 151.2(4) . . ?
N4 Fe1 N3 81.0(2) . . ?
N1 Fe1 N3 91.3(2) . . ?
N2 Fe1 Cl1 104.9(2) . . ?
N4 Fe1 Cl1 104.96(12) . . ?
N1 Fe1 Cl1 104.6(3) . . ?
N3 Fe1 Cl1 103.9(3) . . ?
C4 N1 C1 106.9(4) . . ?
C4 N1 Fe1 112.1(3) . . ?
C1 N1 Fe1 139.9(4) . . ?
C5 N2 C8 106.0(3) . . ?
C5 N2 Fe1 112.7(3) . . ?
C8 N2 Fe1 139.3(3) . . ?
C15 N3 C18 106.6(4) . . ?
C15 N3 Fe1 112.8(3) . . ?
C18 N3 Fe1 139.5(4) . . ?
C14 N4 C11 106.7(3) . . ?
C14 N4 Fe1 112.7(2) . . ?
C11 N4 Fe1 138.8(3) . . ?
N1 C1 C20 127.8(3) . . ?
N1 C1 C2 108.9(3) . . ?
C20 C1 C2 123.3(3) . . ?
C3 C2 C1 106.8(3) . . ?
C3 C2 C21 127.3(4) . . ?
C1 C2 C21 125.9(5) . . ?
C2 C3 C4 106.8(2) . . ?
N1 C4 C5 116.1(3) . . ?
N1 C4 C3 110.6(3) . . ?
C5 C4 C3 133.4(2) . . ?
N2 C5 C6 111.4(3) . . ?
N2 C5 C4 115.0(3) . . ?
C6 C5 C4 133.5(2) . . ?
C7 C6 C5 106.8(3) . . ?
C6 C7 C8 107.3(3) . . ?
C6 C7 C24 127.9(4) . . ?
C8 C7 C24 124.8(4) . . ?
C9 C8 N2 127.5(3) . . ?
C9 C8 C7 123.9(3) . . ?
N2 C8 C7 108.5(3) . . ?
C8 C9 C10 133.1(2) . . ?
C11 C10 C9 132.7(2) . . ?
N4 C11 C10 128.4(3) . . ?
N4 C11 C12 108.6(3) . . ?
C10 C11 C12 123.0(2) . . ?
C13 C12 C11 106.8(2) . . ?
C13 C12 C27 128.3(3) . . ?
C11 C12 C27 124.9(3) . . ?
C12 C13 C14 107.2(2) . . ?
N4 C14 C15 115.8(2) . . ?
N4 C14 C13 110.7(2) . . ?
C15 C14 C13 133.5(2) . . ?
N3 C15 C14 115.3(3) . . ?
N3 C15 C16 110.8(3) . . ?
C14 C15 C16 133.8(2) . . ?
C17 C16 C15 107.1(3) . . ?
C16 C17 C18 106.8(3) . . ?
C16 C17 C30 128.3(4) . . ?
C18 C17 C30 124.9(4) . . ?
N3 C18 C19 127.9(3) . . ?
N3 C18 C17 108.7(3) . . ?
C19 C18 C17 123.4(3) . . ?
C20 C19 C18 132.8(2) . . ?
C19 C20 C1 133.5(2) . . ?
C2 C21 C22 115.0(3) . . ?
C21 C22 C23 112.3(3) . . ?
C7 C24 C25 114.0(3) . . ?
C26 C25 C24 112.1(3) . . ?
C12 C27 C28 114.0(3) . . ?
C27 C28 C29 111.5(3) . . ?
C17 C30 C31 114.8(3) . . ?
C32 C31 C30 111.7(4) . . ?
C4' N1' C1' 108.5(14) . . ?
C5' N2' C8' 107.3(14) . . ?
C18' N3' C15' 108.6(10) . . ?
C14' N4' C11' 108.5(13) . . ?
C20' C1' N1' 127.9(11) . . ?
C20' C1' C2' 124.7(10) . . ?
N1' C1' C2' 107.3(11) . . ?
C3' C2' C1' 106.5(11) . . ?
C3' C2' C21' 128.2(14) . . ?
C1' C2' C21' 124.3(13) . . ?
C2' C3' C4' 109.1(10) . . ?
N1' C4' C3' 108.0(11) . . ?
N1' C4' C5' 116.4(10) . . ?
C3' C4' C5' 135.5(9) . . ?
N2' C5' C6' 111.0(11) . . ?
N2' C5' C4' 115.2(10) . . ?
C6' C5' C4' 133.8(9) . . ?
C7' C6' C5' 107.4(10) . . ?
C6' C7' C8' 107.5(11) . . ?
C6' C7' C24' 127.2(13) . . ?
C8' C7' C24' 124.8(13) . . ?
C9' C8' N2' 128.1(11) . . ?
C9' C8' C7' 125.2(10) . . ?
N2' C8' C7' 106.5(11) . . ?
C10' C9' C8' 134.3(10) . . ?
C11' C10' C9' 132.9(10) . . ?
C10' C11' N4' 129.5(11) . . ?
C10' C11' C12' 123.9(10) . . ?
N4' C11' C12' 106.6(10) . . ?
C13' C12' C11' 107.6(11) . . ?
C13' C12' C27' 127.6(13) . . ?
C11' C12' C27' 124.2(13) . . ?
C12' C13' C14' 107.0(10) . . ?
N4' C14' C13' 110.1(10) . . ?
N4' C14' C15' 115.7(10) . . ?
C13' C14' C15' 134.1(9) . . ?
N3' C15' C14' 117.2(10) . . ?
N3' C15' C16' 108.4(9) . . ?
C14' C15' C16' 134.4(9) . . ?
C17' C16' C15' 106.7(9) . . ?
C16' C17' C18' 108.7(10) . . ?
C16' C17' C30' 126.5(11) . . ?
C18' C17' C30' 124.8(9) . . ?
N3' C18' C19' 129.4(9) . . ?
N3' C18' C17' 107.5(9) . . ?
C19' C18' C17' 123.1(9) . . ?
C18' C19' C20' 131.6(10) . . ?
C1' C20' C19' 134.8(10) . . ?
C2' C21' C22' 115.4(10) . . ?
C23' C22' C21' 115(2) . . ?
C7' C24' C25' 114.7(11) . . ?
C26' C25' C24' 114.4(10) . . ?
C12' C27' C28' 115.6(10) . . ?
C27' C28' C29' 113.2(18) . . ?
C17' C30' C31' 113.8(10) . . ?
C32' C31' C30' 113.5(10) . . ?
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 N2 1.983(5) . ?
Fe1 N4 1.991(3) . ?
Fe1 N1 1.994(5) . ?
Fe1 N3 2.006(6) . ?
Fe1 Cl1 2.2508(9) . ?
N1 C4 1.367(6) . ?
N1 C1 1.384(6) . ?
N2 C5 1.372(5) . ?
N2 C8 1.391(5) . ?
N3 C15 1.371(6) . ?
N3 C18 1.383(5) . ?
N4 C14 1.372(4) . ?
N4 C11 1.385(4) . ?
C1 C20 1.389(3) . ?
C1 C2 1.440(5) . ?
C2 C3 1.384(6) . ?
C2 C21 1.503(4) . ?
C3 C4 1.417(3) . ?
C4 C5 1.416(3) . ?
C5 C6 1.409(3) . ?
C6 C7 1.369(6) . ?
C7 C8 1.450(5) . ?
C7 C24 1.507(5) . ?
C8 C9 1.390(3) . ?
C9 C10 1.392(4) . ?
C10 C11 1.390(3) . ?
C11 C12 1.458(4) . ?
C12 C13 1.369(4) . ?
C12 C27 1.499(4) . ?
C13 C14 1.418(3) . ?
C14 C15 1.412(3) . ?
C15 C16 1.415(3) . ?
C16 C17 1.370(5) . ?
C17 C18 1.455(6) . ?
C17 C30 1.502(4) . ?
C18 C19 1.387(3) . ?
C19 C20 1.387(3) . ?
C21 C22 1.514(4) . ?
C22 C23 1.519(4) . ?
C24 C25 1.520(4) . ?
C25 C26 1.520(6) . ?
C27 C28 1.517(4) . ?
C28 C29 1.535(4) . ?
C30 C31 1.526(3) . ?
C31 C32 1.503(8) . ?
N1' C4' 1.381(17) . ?
N1' C1' 1.388(17) . ?
N2' C5' 1.368(17) . ?
N2' C8' 1.387(17) . ?
N3' C18' 1.348(14) . ?
N3' C15' 1.382(13) . ?
N4' C14' 1.376(16) . ?
N4' C11' 1.379(16) . ?
C1' C20' 1.373(11) . ?
C1' C2' 1.449(16) . ?
C2' C3' 1.372(17) . ?
C2' C21' 1.505(15) . ?
C3' C4' 1.403(11) . ?
C4' C5' 1.416(11) . ?
C5' C6' 1.380(11) . ?
C6' C7' 1.366(17) . ?
C7' C8' 1.456(16) . ?
C7' C24' 1.508(15) . ?
C8' C9' 1.383(11) . ?
C9' C10' 1.378(12) . ?
C10' C11' 1.363(11) . ?
C11' C12' 1.468(16) . ?
C12' C13' 1.377(16) . ?
C12' C27' 1.486(15) . ?
C13' C14' 1.407(12) . ?
C14' C15' 1.415(11) . ?
C15' C16' 1.422(12) . ?
C16' C17' 1.348(13) . ?
C17' C18' 1.435(13) . ?
C17' C30' 1.537(14) . ?
C18' C19' 1.385(11) . ?
C19' C20' 1.398(11) . ?
C21' C22' 1.519(11) . ?
C22' C23' 1.506(19) . ?
C24' C25' 1.516(13) . ?
C25' C26' 1.502(15) . ?
C27' C28' 1.505(12) . ?
C28' C29' 1.531(18) . ?
C30' C31' 1.542(13) . ?
C31' C32' 1.497(14) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 N1 C4 13.4(6) . . . . ?
N4 Fe1 N1 C4 91.4(7) . . . . ?
N3 Fe1 N1 C4 165.3(7) . . . . ?
Cl1 Fe1 N1 C4 -89.9(7) . . . . ?
N2 Fe1 N1 C1 179.0(12) . . . . ?
N4 Fe1 N1 C1 -103.0(12) . . . . ?
N3 Fe1 N1 C1 -29.1(12) . . . . ?
Cl1 Fe1 N1 C1 75.7(11) . . . . ?
N4 Fe1 N2 C5 -165.2(4) . . . . ?
N1 Fe1 N2 C5 -14.1(5) . . . . ?
N3 Fe1 N2 C5 -91.3(5) . . . . ?
Cl1 Fe1 N2 C5 88.9(4) . . . . ?
N4 Fe1 N2 C8 33.7(7) . . . . ?
N1 Fe1 N2 C8 -175.2(8) . . . . ?
N3 Fe1 N2 C8 107.6(7) . . . . ?
Cl1 Fe1 N2 C8 -72.3(7) . . . . ?
N2 Fe1 N3 C15 -89.3(7) . . . . ?
N4 Fe1 N3 C15 -12.8(6) . . . . ?
N1 Fe1 N3 C15 -164.1(7) . . . . ?
Cl1 Fe1 N3 C15 90.5(7) . . . . ?
N2 Fe1 N3 C18 105.5(11) . . . . ?
N4 Fe1 N3 C18 -177.9(11) . . . . ?
N1 Fe1 N3 C18 30.7(11) . . . . ?
Cl1 Fe1 N3 C18 -74.7(10) . . . . ?
N2 Fe1 N4 C14 165.8(3) . . . . ?
N1 Fe1 N4 C14 90.4(4) . . . . ?
N3 Fe1 N4 C14 13.8(4) . . . . ?
Cl1 Fe1 N4 C14 -88.3(3) . . . . ?
N2 Fe1 N4 C11 -32.1(5) . . . . ?
N1 Fe1 N4 C11 -107.6(5) . . . . ?
N3 Fe1 N4 C11 175.9(5) . . . . ?
Cl1 Fe1 N4 C11 73.8(4) . . . . ?
C4 N1 C1 C20 -178.7(4) . . . . ?
Fe1 N1 C1 C20 15.2(14) . . . . ?
C4 N1 C1 C2 2.0(9) . . . . ?
Fe1 N1 C1 C2 -164.1(9) . . . . ?
N1 C1 C2 C3 -1.9(8) . . . . ?
C20 C1 C2 C3 178.8(3) . . . . ?
N1 C1 C2 C21 179.8(7) . . . . ?
C20 C1 C2 C21 0.5(8) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C21 C2 C3 C4 179.3(5) . . . . ?
C1 N1 C4 C5 179.0(5) . . . . ?
Fe1 N1 C4 C5 -10.6(8) . . . . ?
C1 N1 C4 C3 -1.4(9) . . . . ?
Fe1 N1 C4 C3 169.0(4) . . . . ?
C2 C3 C4 N1 0.2(7) . . . . ?
C2 C3 C4 C5 179.7(4) . . . . ?
C8 N2 C5 C6 -0.9(6) . . . . ?
Fe1 N2 C5 C6 -168.3(3) . . . . ?
C8 N2 C5 C4 179.7(3) . . . . ?
Fe1 N2 C5 C4 12.3(5) . . . . ?
N1 C4 C5 N2 -1.1(7) . . . . ?
C3 C4 C5 N2 179.4(4) . . . . ?
N1 C4 C5 C6 179.7(6) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
N2 C5 C6 C7 0.1(7) . . . . ?
C4 C5 C6 C7 179.3(6) . . . . ?
C5 C6 C7 C8 0.8(8) . . . . ?
C5 C6 C7 C24 179.4(8) . . . . ?
C5 N2 C8 C9 177.3(3) . . . . ?
Fe1 N2 C8 C9 -20.8(9) . . . . ?
C5 N2 C8 C7 1.4(7) . . . . ?
Fe1 N2 C8 C7 163.3(7) . . . . ?
C6 C7 C8 C9 -177.5(4) . . . . ?
C24 C7 C8 C9 3.9(12) . . . . ?
C6 C7 C8 N2 -1.4(9) . . . . ?
C24 C7 C8 N2 180.0(8) . . . . ?
N2 C8 C9 C10 -3.8(6) . . . . ?
C7 C8 C9 C10 171.5(6) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C14 N4 C11 C10 -178.8(3) . . . . ?
Fe1 N4 C11 C10 18.4(6) . . . . ?
C14 N4 C11 C12 0.2(4) . . . . ?
Fe1 N4 C11 C12 -162.6(3) . . . . ?
C9 C10 C11 N4 4.1(5) . . . . ?
C9 C10 C11 C12 -174.7(3) . . . . ?
N4 C11 C12 C13 -0.2(4) . . . . ?
C10 C11 C12 C13 178.9(2) . . . . ?
N4 C11 C12 C27 -178.7(3) . . . . ?
C10 C11 C12 C27 0.4(5) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C27 C12 C13 C14 178.5(3) . . . . ?
C11 N4 C14 C15 179.5(2) . . . . ?
Fe1 N4 C14 C15 -12.7(4) . . . . ?
C11 N4 C14 C13 -0.2(4) . . . . ?
Fe1 N4 C14 C13 167.6(2) . . . . ?
C12 C13 C14 N4 0.1(3) . . . . ?
C12 C13 C14 C15 -179.5(3) . . . . ?
C18 N3 C15 C14 179.6(5) . . . . ?
Fe1 N3 C15 C14 9.7(8) . . . . ?
C18 N3 C15 C16 1.9(9) . . . . ?
Fe1 N3 C15 C16 -168.1(4) . . . . ?
N4 C14 C15 N3 2.0(6) . . . . ?
C13 C14 C15 N3 -178.5(6) . . . . ?
N4 C14 C15 C16 179.1(3) . . . . ?
C13 C14 C15 C16 -1.3(5) . . . . ?
N3 C15 C16 C17 -1.2(7) . . . . ?
C14 C15 C16 C17 -178.4(5) . . . . ?
C15 C16 C17 C18 0.1(7) . . . . ?
C15 C16 C17 C30 176.7(7) . . . . ?
C15 N3 C18 C19 176.6(4) . . . . ?
Fe1 N3 C18 C19 -17.7(14) . . . . ?
C15 N3 C18 C17 -1.8(9) . . . . ?
Fe1 N3 C18 C17 164.0(9) . . . . ?
C16 C17 C18 N3 1.1(9) . . . . ?
C30 C17 C18 N3 -175.8(8) . . . . ?
C16 C17 C18 C19 -177.4(4) . . . . ?
C30 C17 C18 C19 5.8(10) . . . . ?
N3 C18 C19 C20 -5.8(8) . . . . ?
C17 C18 C19 C20 172.4(5) . . . . ?
C18 C19 C20 C1 1.1(5) . . . . ?
N1 C1 C20 C19 5.6(8) . . . . ?
C2 C1 C20 C19 -175.2(4) . . . . ?
C3 C2 C21 C22 3.9(8) . . . . ?
C1 C2 C21 C22 -178.0(5) . . . . ?
C2 C21 C22 C23 173.9(4) . . . . ?
C6 C7 C24 C25 -0.9(12) . . . . ?
C8 C7 C24 C25 177.5(7) . . . . ?
C7 C24 C25 C26 -179.8(7) . . . . ?
C13 C12 C27 C28 6.0(5) . . . . ?
C11 C12 C27 C28 -175.8(3) . . . . ?
C12 C27 C28 C29 176.7(3) . . . . ?
C16 C17 C30 C31 -7.2(10) . . . . ?
C18 C17 C30 C31 168.9(6) . . . . ?
C17 C30 C31 C32 -175.9(7) . . . . ?
C4' N1' C1' C20' -178.7(16) . . . . ?
C4' N1' C1' C2' -3(4) . . . . ?
C20' C1' C2' C3' 174.2(16) . . . . ?
N1' C1' C2' C3' -2(4) . . . . ?
C20' C1' C2' C21' 4(5) . . . . ?
N1' C1' C2' C21' -172(3) . . . . ?
C1' C2' C3' C4' 6(3) . . . . ?
C21' C2' C3' C4' 175(3) . . . . ?
C1' N1' C4' C3' 6(3) . . . . ?
C1' N1' C4' C5' -176.7(19) . . . . ?
C2' C3' C4' N1' -8(3) . . . . ?
C2' C3' C4' C5' 176(2) . . . . ?
C8' N2' C5' C6' -5(4) . . . . ?
C8' N2' C5' C4' 177.6(19) . . . . ?
N1' C4' C5' N2' 3(3) . . . . ?
C3' C4' C5' N2' 179(2) . . . . ?
N1' C4' C5' C6' -174(2) . . . . ?
C3' C4' C5' C6' 2(2) . . . . ?
N2' C5' C6' C7' 1(3) . . . . ?
C4' C5' C6' C7' 178(2) . . . . ?
C5' C6' C7' C8' 3(3) . . . . ?
C5' C6' C7' C24' 176(3) . . . . ?
C5' N2' C8' C9' -179.5(15) . . . . ?
C5' N2' C8' C7' 6(4) . . . . ?
C6' C7' C8' C9' 179.6(16) . . . . ?
C24' C7' C8' C9' 7(5) . . . . ?
C6' C7' C8' N2' -6(4) . . . . ?
C24' C7' C8' N2' -179(4) . . . . ?
N2' C8' C9' C10' 0(3) . . . . ?
C7' C8' C9' C10' 173(2) . . . . ?
C8' C9' C10' C11' -1(2) . . . . ?
C9' C10' C11' N4' 8(3) . . . . ?
C9' C10' C11' C12' -174(3) . . . . ?
C14' N4' C11' C10' -177.6(13) . . . . ?
C14' N4' C11' C12' 4(3) . . . . ?
C10' C11' C12' C13' 177.3(18) . . . . ?
N4' C11' C12' C13' -4(4) . . . . ?
C10' C11' C12' C27' 5(5) . . . . ?
N4' C11' C12' C27' -177(3) . . . . ?
C11' C12' C13' C14' 3(3) . . . . ?
C27' C12' C13' C14' 175(3) . . . . ?
C11' N4' C14' C13' -2(2) . . . . ?
C11' N4' C14' C15' 174.5(14) . . . . ?
C12' C13' C14' N4' 0(3) . . . . ?
C12' C13' C14' C15' -177(2) . . . . ?
C18' N3' C15' C14' -179.0(11) . . . . ?
C18' N3' C15' C16' 1.5(16) . . . . ?
N4' C14' C15' N3' 1(2) . . . . ?
C13' C14' C15' N3' 177.3(13) . . . . ?
N4' C14' C15' C16' -179.5(17) . . . . ?
C13' C14' C15' C16' -3(2) . . . . ?
N3' C15' C16' C17' -1.5(16) . . . . ?
C14' C15' C16' C17' 179.1(14) . . . . ?
C15' C16' C17' C18' 0.9(17) . . . . ?
C15' C16' C17' C30' -180.0(16) . . . . ?
C15' N3' C18' C19' 179.3(11) . . . . ?
C15' N3' C18' C17' -0.9(17) . . . . ?
C16' C17' C18' N3' -0.1(18) . . . . ?
C30' C17' C18' N3' -179.2(16) . . . . ?
C16' C17' C18' C19' 179.7(11) . . . . ?
C30' C17' C18' C19' 1(2) . . . . ?
N3' C18' C19' C20' -9(2) . . . . ?
C17' C18' C19' C20' 171.7(14) . . . . ?
N1' C1' C20' C19' -6(3) . . . . ?
C2' C1' C20' C19' 178(2) . . . . ?
C18' C19' C20' C1' 4(2) . . . . ?
C3' C2' C21' C22' 18(5) . . . . ?
C1' C2' C21' C22' -174(3) . . . . ?
C2' C21' C22' C23' 169(3) . . . . ?
C6' C7' C24' C25' 5(5) . . . . ?
C8' C7' C24' C25' 176(3) . . . . ?
C7' C24' C25' C26' -177(2) . . . . ?
C13' C12' C27' C28' 11(5) . . . . ?
C11' C12' C27' C28' -179(3) . . . . ?
C12' C27' C28' C29' -175(3) . . . . ?
C16' C17' C30' C31' -2(2) . . . . ?
C18' C17' C30' C31' 177.0(14) . . . . ?
C17' C30' C31' C32' -178.5(14) . . . . ?
