#------------------------------------------------------------------------------
#$Date: 2018-09-02 04:34:02 +0300 (Sun, 02 Sep 2018) $
#$Revision: 210347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/62/4316283.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_4316283
loop_
_publ_author_name
'Hijazi, Ismail'
'Roisnel, Thierry'
'Even-Hernandez, Pascale'
'Geneste, Florence'
'Cador, Olivier'
'Guizouarn, Thierry'
'Boitrel, Bernard'
_publ_section_title
;
 Structural Characterization of Zinc and Iron (II/III) Complexes of a
 Porphyrin Bearing Two Built-in Nitrogen Bases. An Example of High-Spin
 Diaqua-Iron(III) Bromo Complex
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7536
_journal_page_last               7544
_journal_paper_doi               10.1021/ic1009384
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C88 H64 Fe N12 O4, 4(C H Cl3)'
_chemical_formula_sum            'C92 H68 Cl12 Fe N12 O4 S0'
_chemical_formula_weight         1886.83
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2010-04-06T10:43:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.157(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3242(6)
_cell_length_b                   16.2707(9)
_cell_length_c                   19.9354(10)
_cell_measurement_reflns_used    8267
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      2.49
_cell_measurement_wavelength     0.71073
_cell_volume                     4361.7(4)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999))'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36856
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.787
_refine_diff_density_min         -0.8
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.61(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         19815
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0737P)²+7.3550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                14120
_reflns_number_total             19815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1009384_si_002.cif
_cod_data_source_block           job
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4316283
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.8343(3) 0.3430(2) 0.8306(2) 0.0147(9) Uani 1 1 d . . .
N2 N 0.6977(3) 0.2209(3) 0.8365(2) 0.0133(8) Uani 1 1 d . . .
N3 N 0.6607(3) 0.1807(2) 0.6914(2) 0.0141(9) Uani 1 1 d . . .
N4 N 0.7961(3) 0.3037(2) 0.6855(2) 0.0128(8) Uani 1 1 d . . .
C1 C 0.8414(4) 0.3556(3) 0.9014(3) 0.0156(10) Uani 1 1 d . . .
C2 C 0.7872(4) 0.3137(3) 0.9372(3) 0.0167(11) Uani 1 1 d . . .
C3 C 0.7200(4) 0.2502(3) 0.9050(3) 0.0138(10) Uani 1 1 d . . .
C4 C 0.6643(4) 0.2055(3) 0.9422(3) 0.0157(10) Uani 1 1 d . . .
H4 H 0.6652 0.2158 0.9893 0.019 Uiso 1 1 calc R . .
C5 C 0.6112(4) 0.1466(3) 0.8971(3) 0.0173(11) Uani 1 1 d . . .
H5 H 0.5692 0.1066 0.9068 0.021 Uiso 1 1 calc R . .
C6 C 0.6314(4) 0.1567(3) 0.8305(3) 0.0142(10) Uani 1 1 d . . .
C7 C 0.5887(4) 0.1071(3) 0.7711(3) 0.0156(10) Uani 1 1 d . . .
C8 C 0.6008(4) 0.1196(3) 0.7052(3) 0.0154(11) Uani 1 1 d . . .
C9 C 0.5661(4) 0.0632(3) 0.6455(3) 0.0174(11) Uani 1 1 d . . .
H9 H 0.5221 0.0182 0.641 0.021 Uiso 1 1 calc R . .
C10 C 0.6079(4) 0.0865(3) 0.5973(3) 0.0162(11) Uani 1 1 d . . .
H10 H 0.6001 0.0605 0.553 0.019 Uiso 1 1 calc R . .
C11 C 0.6672(4) 0.1591(3) 0.6262(3) 0.0139(10) Uani 1 1 d . . .
C12 C 0.7279(4) 0.1968(3) 0.5935(3) 0.0131(10) Uani 1 1 d . . .
C13 C 0.7840(3) 0.2684(3) 0.6207(3) 0.0141(10) Uani 1 1 d . . .
C14 C 0.8321(4) 0.3164(3) 0.5814(3) 0.0174(11) Uani 1 1 d . . .
H14 H 0.8354 0.304 0.5357 0.021 Uiso 1 1 calc R . .
C15 C 0.8714(4) 0.3823(3) 0.6219(3) 0.0158(11) Uani 1 1 d . . .
H15 H 0.906 0.4263 0.6095 0.019 Uiso 1 1 calc R . .
C16 C 0.8511(4) 0.3738(3) 0.6876(3) 0.0158(10) Uani 1 1 d . . .
C17 C 0.8848(4) 0.4281(3) 0.7461(3) 0.0161(10) Uani 1 1 d . . .
C18 C 0.8806(4) 0.4108(3) 0.8141(3) 0.0140(10) Uani 1 1 d . . .
C19 C 0.9186(4) 0.4648(3) 0.8745(3) 0.0206(12) Uani 1 1 d . . .
H19 H 0.9533 0.5149 0.8761 0.025 Uiso 1 1 calc R . .
C20 C 0.8952(4) 0.4301(3) 0.9294(3) 0.0194(11) Uani 1 1 d . . .
H20 H 0.9112 0.4511 0.9765 0.023 Uiso 1 1 calc R . .
C21 C 0.7860(4) 0.3465(3) 1.0072(3) 0.0194(11) Uani 1 1 d . . .
C22 C 0.7005(4) 0.3898(3) 1.0073(3) 0.0210(12) Uani 1 1 d . . .
H22 H 0.646 0.3965 0.964 0.025 Uiso 1 1 calc R . .
C23 C 0.6959(5) 0.4226(3) 1.0704(3) 0.0260(13) Uani 1 1 d . . .
H23 H 0.6388 0.4525 1.0699 0.031 Uiso 1 1 calc R . .
C24 C 0.7718(5) 0.4122(4) 1.1322(3) 0.0298(14) Uani 1 1 d . . .
H24 H 0.7668 0.4338 1.1751 0.036 Uiso 1 1 calc R . .
C25 C 0.8576(5) 0.3705(4) 1.1346(3) 0.0267(13) Uani 1 1 d . . .
H25 H 0.9111 0.3645 1.1786 0.032 Uiso 1 1 calc R . .
C26 C 0.8645(4) 0.3372(3) 1.0712(3) 0.0181(11) Uani 1 1 d . . .
N27 N 0.9496(3) 0.2918(3) 1.0713(2) 0.0214(10) Uani 1 1 d . . .
H27 H 0.94 0.255 1.0373 0.026 Uiso 1 1 calc R . .
C28 C 1.0430(4) 0.2991(3) 1.1178(3) 0.0218(12) Uani 1 1 d . . .
O29 O 1.0662(3) 0.3421(3) 1.1711(2) 0.0331(10) Uani 1 1 d . . .
C30 C 1.1187(4) 0.2444(3) 1.1033(3) 0.0199(12) Uani 1 1 d . . .
C31 C 1.2044(5) 0.2242(4) 1.1615(3) 0.0297(13) Uani 1 1 d . . .
H31 H 1.2134 0.2458 1.2076 0.036 Uiso 1 1 calc R . .
C32 C 1.2755(4) 0.1729(4) 1.1516(3) 0.0285(13) Uani 1 1 d . . .
H32 H 1.3331 0.159 1.191 0.034 Uiso 1 1 calc R . .
C33 C 1.2628(4) 0.1415(4) 1.0840(3) 0.0258(13) Uani 1 1 d . . .
H33 H 1.3116 0.1056 1.078 0.031 Uiso 1 1 calc R . .
C34 C 1.1806(4) 0.1616(3) 1.0257(3) 0.0243(12) Uani 1 1 d . . .
C35 C 1.1089(4) 0.2140(3) 1.0355(3) 0.0234(12) Uani 1 1 d . . .
H35 H 1.0527 0.2293 0.9955 0.028 Uiso 1 1 calc R . .
C36 C 1.1652(4) 0.1291(3) 0.9514(3) 0.0219(12) Uani 1 1 d . . .
H36A H 1.2157 0.0863 0.9546 0.026 Uiso 1 1 calc R . .
H36B H 1.0988 0.1029 0.9321 0.026 Uiso 1 1 calc R . .
N37 N 1.1724(3) 0.1941(3) 0.9012(2) 0.0215(10) Uani 1 1 d . . .
C41 C 0.9150(4) 0.5129(3) 0.7313(3) 0.0256(5) Uani 1 1 d D . .
C42 C 0.8397(5) 0.5714(3) 0.7090(3) 0.0256(5) Uani 1 1 d D . .
H42 H 0.7737 0.5564 0.7045 0.031 Uiso 1 1 calc R . .
C43 C 0.8597(4) 0.6522(3) 0.6929(3) 0.0256(5) Uani 1 1 d D . .
H43 H 0.8082 0.6921 0.6785 0.031 Uiso 1 1 calc R . .
C44 C 0.9557(4) 0.6723(3) 0.6985(3) 0.0256(5) Uani 1 1 d D . .
H44 H 0.9697 0.7262 0.6865 0.031 Uiso 1 1 calc R . .
C45 C 1.0322(5) 0.6151(3) 0.7214(3) 0.0256(5) Uani 1 1 d D . .
H45 H 1.0981 0.6305 0.7262 0.031 Uiso 1 1 calc R . .
C46 C 1.0119(5) 0.5346(3) 0.7375(3) 0.0256(5) Uani 1 1 d D . .
N47 N 1.0871(3) 0.4732(3) 0.7616(2) 0.0222(10) Uani 1 1 d . . .
H47 H 1.0676 0.4252 0.7722 0.027 Uiso 1 1 calc R . .
C48 C 1.1853(4) 0.4797(4) 0.7704(3) 0.0221(12) Uani 1 1 d . . .
O49 O 1.2197(3) 0.5422(3) 0.7515(3) 0.0386(11) Uani 1 1 d . . .
C50 C 1.2519(4) 0.4108(3) 0.8054(3) 0.0222(12) Uani 1 1 d . . .
C51 C 1.3464(5) 0.4108(4) 0.7980(3) 0.0294(14) Uani 1 1 d . . .
H51 H 1.3635 0.4534 0.7718 0.035 Uiso 1 1 calc R . .
C52 C 1.4148(4) 0.3487(4) 0.8291(4) 0.0326(15) Uani 1 1 d . . .
H52 H 1.4784 0.3492 0.8242 0.039 Uiso 1 1 calc R . .
C53 C 1.3897(4) 0.2864(4) 0.8670(3) 0.0297(14) Uani 1 1 d . . .
H53 H 1.4356 0.2433 0.887 0.036 Uiso 1 1 calc R . .
C54 C 1.2962(4) 0.2866(4) 0.8759(3) 0.0257(13) Uani 1 1 d . . .
C55 C 1.2296(4) 0.3484(4) 0.8460(3) 0.0236(12) Uani 1 1 d . . .
H55 H 1.1672 0.3489 0.853 0.028 Uiso 1 1 calc R . .
C56 C 1.2769(4) 0.2184(4) 0.9227(3) 0.0285(13) Uani 1 1 d . . .
H56A H 1.3172 0.1696 0.9204 0.034 Uiso 1 1 calc R . .
H56B H 1.2994 0.2374 0.9729 0.034 Uiso 1 1 calc R . .
N61 N 0.8574(3) 0.1753(2) 0.7839(2) 0.0153(9) Uani 1 1 d . . .
C62 C 0.8347(4) 0.0938(3) 0.7776(3) 0.0188(11) Uani 1 1 d . . .
H62 H 0.7679 0.0779 0.77 0.023 Uiso 1 1 calc R . .
C63 C 0.9037(4) 0.0330(3) 0.7818(3) 0.0245(13) Uani 1 1 d . . .
H63 H 0.8842 -0.0232 0.7764 0.029 Uiso 1 1 calc R . .
C64 C 1.0018(4) 0.0549(3) 0.7942(3) 0.0246(12) Uani 1 1 d . . .
H64 H 1.05 0.0143 0.7953 0.03 Uiso 1 1 calc R . .
C65 C 1.0285(4) 0.1379(3) 0.8049(3) 0.0197(11) Uani 1 1 d . . .
C66 C 0.9538(4) 0.1948(3) 0.7979(3) 0.0158(10) Uani 1 1 d . . .
H66 H 0.9717 0.2512 0.8033 0.019 Uiso 1 1 calc R . .
C67 C 1.1365(4) 0.1632(4) 0.8277(3) 0.0212(12) Uani 1 1 d . . .
H67A H 1.1772 0.1154 0.8241 0.025 Uiso 1 1 calc R . .
H67B H 1.1443 0.2065 0.7952 0.025 Uiso 1 1 calc R . .
C121 C 0.7437(4) 0.1574(3) 0.5299(3) 0.0186(11) Uani 1 1 d . . .
C122 C 0.8318(4) 0.1111(3) 0.5448(3) 0.0222(12) Uani 1 1 d . . .
H122 H 0.8732 0.1023 0.593 0.027 Uiso 1 1 calc R . .
C123 C 0.8587(4) 0.0782(3) 0.4895(3) 0.0232(12) Uani 1 1 d . . .
H123 H 0.9182 0.047 0.5 0.028 Uiso 1 1 calc R . .
C124 C 0.7988(4) 0.0910(3) 0.4196(3) 0.0232(12) Uani 1 1 d . . .
H124 H 0.8178 0.0698 0.3818 0.028 Uiso 1 1 calc R . .
C125 C 0.7104(4) 0.1348(3) 0.4042(3) 0.0202(11) Uani 1 1 d . . .
H125 H 0.6687 0.1424 0.3559 0.024 Uiso 1 1 calc R . .
C126 C 0.6829(4) 0.1674(3) 0.4590(3) 0.0181(11) Uani 1 1 d . . .
N127 N 0.5934(3) 0.2145(3) 0.4459(2) 0.0184(9) Uani 1 1 d . . .
H127 H 0.5907 0.2466 0.4807 0.022 Uiso 1 1 calc R . .
C128 C 0.5125(4) 0.2143(3) 0.3848(3) 0.0213(12) Uani 1 1 d . . .
O129 O 0.5056(3) 0.1732(2) 0.3320(2) 0.0261(9) Uani 1 1 d . . .
C130 C 0.4309(4) 0.2744(3) 0.3832(3) 0.0189(11) Uani 1 1 d . . .
C131 C 0.3863(4) 0.3167(3) 0.3193(3) 0.0235(12) Uani 1 1 d . . .
H131 H 0.4089 0.3082 0.2803 0.028 Uiso 1 1 calc R . .
C132 C 0.3093(4) 0.3707(4) 0.3125(3) 0.0252(13) Uani 1 1 d . . .
H132 H 0.2797 0.4005 0.2694 0.03 Uiso 1 1 calc R . .
C133 C 0.2755(4) 0.3810(4) 0.3698(3) 0.0262(13) Uani 1 1 d . . .
H133 H 0.2225 0.4182 0.3652 0.031 Uiso 1 1 calc R . .
C134 C 0.3176(4) 0.3380(3) 0.4336(3) 0.0210(12) Uani 1 1 d . . .
C135 C 0.3957(4) 0.2841(3) 0.4402(3) 0.0215(12) Uani 1 1 d . . .
H135 H 0.425 0.254 0.4832 0.026 Uiso 1 1 calc R . .
C136 C 0.2736(4) 0.3482(4) 0.4919(3) 0.0259(13) Uani 1 1 d . . .
H13A H 0.2348 0.3999 0.4831 0.031 Uiso 1 1 calc R . .
H13B H 0.2267 0.3024 0.4883 0.031 Uiso 1 1 calc R . .
N137 N 0.3445(3) 0.3503(3) 0.5642(2) 0.0184(9) Uani 1 1 d . . .
C141 C 0.5448(4) 0.0262(3) 0.7836(3) 0.0155(10) Uani 1 1 d . . .
C142 C 0.6123(4) -0.0325(3) 0.8245(3) 0.0224(12) Uani 1 1 d . . .
H142 H 0.6815 -0.0207 0.8416 0.027 Uiso 1 1 calc R . .
C143 C 0.5786(5) -0.1082(3) 0.8403(3) 0.0276(13) Uani 1 1 d . . .
H143 H 0.6243 -0.1477 0.8682 0.033 Uiso 1 1 calc R . .
C144 C 0.4789(5) -0.1245(3) 0.8150(3) 0.0285(14) Uani 1 1 d . . .
H144 H 0.4559 -0.1755 0.8265 0.034 Uiso 1 1 calc R . .
C145 C 0.4111(5) -0.0690(3) 0.7733(3) 0.0271(13) Uani 1 1 d . . .
H145 H 0.3426 -0.083 0.7545 0.033 Uiso 1 1 calc R . .
C146 C 0.4432(4) 0.0084(3) 0.7586(3) 0.0175(11) Uani 1 1 d . . .
N147 N 0.3770(3) 0.0701(3) 0.7190(2) 0.0207(10) Uani 1 1 d . . .
H147 H 0.404 0.1095 0.7014 0.025 Uiso 1 1 calc R . .
C148 C 0.2781(4) 0.0762(3) 0.7047(3) 0.0207(11) Uani 1 1 d . . .
O149 O 0.2294(3) 0.0231(3) 0.7220(2) 0.0333(10) Uani 1 1 d . . .
C150 C 0.2298(4) 0.1531(3) 0.6672(3) 0.0192(11) Uani 1 1 d . . .
C151 C 0.1259(4) 0.1558(4) 0.6434(4) 0.0318(15) Uani 1 1 d . . .
H151 H 0.0897 0.1096 0.6503 0.038 Uiso 1 1 calc R . .
C152 C 0.0749(5) 0.2259(4) 0.6095(5) 0.050(2) Uani 1 1 d . . .
H152 H 0.0044 0.2279 0.5936 0.059 Uiso 1 1 calc R . .
C153 C 0.1294(5) 0.2927(4) 0.5993(4) 0.0375(16) Uani 1 1 d . . .
H153 H 0.0949 0.3401 0.5754 0.045 Uiso 1 1 calc R . .
C154 C 0.2325(4) 0.2920(3) 0.6231(3) 0.0218(12) Uani 1 1 d . . .
C155 C 0.2814(4) 0.2221(3) 0.6565(3) 0.0185(11) Uani 1 1 d . . .
H155 H 0.3521 0.2208 0.6727 0.022 Uiso 1 1 calc R . .
C156 C 0.2927(4) 0.3646(3) 0.6145(3) 0.0231(12) Uani 1 1 d . . .
H15A H 0.2479 0.4124 0.598 0.028 Uiso 1 1 calc R . .
H15B H 0.3421 0.3786 0.6617 0.028 Uiso 1 1 calc R . .
N161 N 0.6384(3) 0.3492(2) 0.7329(2) 0.0145(9) Uani 1 1 d . . .
C162 C 0.6359(4) 0.4091(3) 0.7794(3) 0.0194(11) Uani 1 1 d . . .
H162 H 0.6813 0.4058 0.827 0.023 Uiso 1 1 calc R . .
C163 C 0.5709(4) 0.4749(3) 0.7614(3) 0.0224(12) Uani 1 1 d . . .
H163 H 0.5741 0.5169 0.7952 0.027 Uiso 1 1 calc R . .
C164 C 0.5016(4) 0.4783(3) 0.6936(3) 0.0164(11) Uani 1 1 d . . .
H164 H 0.4561 0.5229 0.6802 0.02 Uiso 1 1 calc R . .
C165 C 0.4981(4) 0.4171(3) 0.6452(3) 0.0179(11) Uani 1 1 d . . .
C166 C 0.5691(4) 0.3536(3) 0.6671(3) 0.0151(10) Uani 1 1 d . . .
H166 H 0.5681 0.3117 0.6337 0.018 Uiso 1 1 calc R . .
C167 C 0.4201(4) 0.4162(3) 0.5724(3) 0.0184(11) Uani 1 1 d . . .
H16A H 0.3862 0.4702 0.5632 0.022 Uiso 1 1 calc R . .
H16B H 0.4524 0.4081 0.5363 0.022 Uiso 1 1 calc R . .
C201 C -0.1012(5) 0.3908(4) 0.3749(4) 0.0374(16) Uani 1 1 d . . .
H201 H -0.154 0.4182 0.3344 0.045 Uiso 1 1 calc R . .
Cl2 Cl 0.00847(15) 0.40104(12) 0.35828(13) 0.0558(5) Uani 1 1 d . . .
Cl4 Cl -0.1386(2) 0.28888(14) 0.3768(2) 0.1053(12) Uani 1 1 d . . .
Cl3 Cl -0.09824(18) 0.44260(13) 0.45453(12) 0.0618(6) Uani 1 1 d . . .
C211 C 0.6130(4) 0.1347(3) 0.1379(3) 0.0240(12) Uani 1 1 d . . .
H211 H 0.6557 0.0845 0.1511 0.029 Uiso 1 1 calc R . .
Cl11 Cl 0.55561(11) 0.14822(8) 0.20180(8) 0.0258(3) Uani 1 1 d . . .
Cl12 Cl 0.69041(13) 0.21959(9) 0.13849(9) 0.0347(4) Uani 1 1 d . . .
Cl13 Cl 0.52475(14) 0.11959(15) 0.05213(9) 0.0552(5) Uani 1 1 d . . .
C221 C 0.6827(5) 0.5172(4) 0.5300(3) 0.0326(15) Uani 1 1 d . . .
H221 H 0.7436 0.4961 0.5681 0.039 Uiso 1 1 calc R . .
Cl22 Cl 0.60242(12) 0.55994(10) 0.57043(9) 0.0362(4) Uani 1 1 d . . .
Cl21 Cl 0.71811(17) 0.59270(12) 0.48006(11) 0.0548(5) Uani 1 1 d . . .
Cl23 Cl 0.62255(14) 0.43348(10) 0.47312(10) 0.0442(4) Uani 1 1 d . . .
C231 C 0.8145(5) 1.0294(4) 0.9943(3) 0.0350(15) Uani 1 1 d . . .
H231 H 0.7461 1.0435 0.9614 0.042 Uiso 1 1 calc R . .
Cl31 Cl 0.89985(17) 1.07442(12) 0.96069(11) 0.0548(5) Uani 1 1 d . . .
Cl33 Cl 0.82693(14) 0.92030(11) 0.99612(11) 0.0501(5) Uani 1 1 d . . .
Cl32 Cl 0.82884(14) 1.06850(12) 1.07884(9) 0.0456(4) Uani 1 1 d . . .
Fe1 Fe 0.74715(5) 0.26158(4) 0.76108(4) 0.01232(15) 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
S S 0.1246 0.1234 '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'
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
C18 N1 C1 104.5(4) . . ?
C18 N1 Fe1 126.6(3) . . ?
C1 N1 Fe1 127.3(3) . . ?
C3 N2 C6 105.3(4) . . ?
C3 N2 Fe1 128.0(3) . . ?
C6 N2 Fe1 126.7(3) . . ?
C11 N3 C8 104.5(4) . . ?
C11 N3 Fe1 126.4(3) . . ?
C8 N3 Fe1 127.2(3) . . ?
C13 N4 C16 105.1(4) . . ?
C13 N4 Fe1 127.4(3) . . ?
C16 N4 Fe1 127.5(3) . . ?
N1 C1 C2 125.8(5) . . ?
N1 C1 C20 111.0(4) . . ?
C2 C1 C20 121.9(5) . . ?
C1 C2 C3 122.5(5) . . ?
C1 C2 C21 119.2(4) . . ?
C3 C2 C21 117.4(5) . . ?
N2 C3 C2 126.5(5) . . ?
N2 C3 C4 110.6(4) . . ?
C2 C3 C4 122.9(5) . . ?
C5 C4 C3 107.3(5) . . ?
C5 C4 H4 126.4 . . ?
C3 C4 H4 126.4 . . ?
C4 C5 C6 106.3(5) . . ?
C4 C5 H5 126.8 . . ?
C6 C5 H5 126.8 . . ?
C7 C6 N2 126.7(5) . . ?
C7 C6 C5 122.8(4) . . ?
N2 C6 C5 110.5(4) . . ?
C6 C7 C8 123.8(5) . . ?
C6 C7 C141 116.8(4) . . ?
C8 C7 C141 118.2(4) . . ?
C7 C8 N3 124.7(5) . . ?
C7 C8 C9 124.2(5) . . ?
N3 C8 C9 110.3(4) . . ?
C10 C9 C8 107.2(5) . . ?
C10 C9 H9 126.4 . . ?
C8 C9 H9 126.4 . . ?
C9 C10 C11 106.8(5) . . ?
C9 C10 H10 126.6 . . ?
C11 C10 H10 126.6 . . ?
N3 C11 C12 125.8(4) . . ?
N3 C11 C10 111.1(4) . . ?
C12 C11 C10 123.0(4) . . ?
C11 C12 C13 123.1(4) . . ?
C11 C12 C121 120.4(4) . . ?
C13 C12 C121 116.3(4) . . ?
N4 C13 C12 125.3(4) . . ?
N4 C13 C14 111.0(4) . . ?
C12 C13 C14 123.7(5) . . ?
C15 C14 C13 106.6(5) . . ?
C15 C14 H14 126.7 . . ?
C13 C14 H14 126.7 . . ?
C14 C15 C16 107.2(5) . . ?
C14 C15 H15 126.4 . . ?
C16 C15 H15 126.4 . . ?
N4 C16 C17 125.0(5) . . ?
N4 C16 C15 110.1(4) . . ?
C17 C16 C15 124.9(5) . . ?
C18 C17 C16 123.8(5) . . ?
C18 C17 C41 118.9(5) . . ?
C16 C17 C41 116.9(5) . . ?
N1 C18 C17 124.9(4) . . ?
N1 C18 C19 111.2(4) . . ?
C17 C18 C19 123.8(5) . . ?
C20 C19 C18 106.9(5) . . ?
C20 C19 H19 126.5 . . ?
C18 C19 H19 126.5 . . ?
C19 C20 C1 106.4(5) . . ?
C19 C20 H20 126.8 . . ?
C1 C20 H20 126.8 . . ?
C26 C21 C22 118.8(5) . . ?
C26 C21 C2 123.4(5) . . ?
C22 C21 C2 117.7(5) . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 121.3(5) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C26 119.4(6) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 119.8(5) . . ?
C21 C26 N27 118.7(5) . . ?
C25 C26 N27 121.5(5) . . ?
C28 N27 C26 127.1(5) . . ?
C28 N27 H27 116.4 . . ?
C26 N27 H27 116.4 . . ?
O29 C28 N27 124.0(5) . . ?
O29 C28 C30 120.6(5) . . ?
N27 C28 C30 115.3(5) . . ?
C35 C30 C31 118.9(5) . . ?
C35 C30 C28 123.6(5) . . ?
C31 C30 C28 117.5(5) . . ?
C32 C31 C30 119.9(6) . . ?
C32 C31 H31 120 . . ?
C30 C31 H31 120 . . ?
C31 C32 C33 120.2(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 121.2(5) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 118.7(5) . . ?
C33 C34 C36 122.5(5) . . ?
C35 C34 C36 118.8(5) . . ?
C34 C35 C30 121.0(5) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
N37 C36 C34 112.9(4) . . ?
N37 C36 H36A 109 . . ?
C34 C36 H36A 109 . . ?
N37 C36 H36B 109 . . ?
C34 C36 H36B 109 . . ?
H36A C36 H36B 107.8 . . ?
C56 N37 C67 110.9(4) . . ?
C56 N37 C36 107.3(4) . . ?
C67 N37 C36 110.3(4) . . ?
C42 C41 C46 119.5(5) . . ?
C42 C41 C17 116.5(5) . . ?
C46 C41 C17 124.0(5) . . ?
C41 C42 C43 121.0(6) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 118.6(6) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C43 C44 C45 121.3(5) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C46 119.9(6) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 119.6(6) . . ?
C41 C46 N47 117.7(5) . . ?
C45 C46 N47 122.6(5) . . ?
C48 N47 C46 128.1(5) . . ?
C48 N47 H47 116 . . ?
C46 N47 H47 116 . . ?
O49 C48 N47 121.7(6) . . ?
O49 C48 C50 120.2(5) . . ?
N47 C48 C50 118.1(5) . . ?
C55 C50 C51 118.6(5) . . ?
C55 C50 C48 125.6(5) . . ?
C51 C50 C48 115.8(5) . . ?
C52 C51 C50 120.4(6) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C53 C52 C51 119.9(5) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 120.3(6) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 119.6(6) . . ?
C55 C54 C56 123.4(5) . . ?
C53 C54 C56 116.9(5) . . ?
C54 C55 C50 121.2(5) . . ?
C54 C55 H55 119.4 . . ?
C50 C55 H55 119.4 . . ?
N37 C56 C54 113.4(5) . . ?
N37 C56 H56A 108.9 . . ?
C54 C56 H56A 108.9 . . ?
N37 C56 H56B 108.9 . . ?
C54 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C66 N61 C62 116.3(4) . . ?
C66 N61 Fe1 122.9(3) . . ?
C62 N61 Fe1 120.4(4) . . ?
N61 C62 C63 123.3(5) . . ?
N61 C62 H62 118.4 . . ?
C63 C62 H62 118.4 . . ?
C62 C63 C64 119.2(5) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C63 C64 C65 118.8(5) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 H64 120.6 . . ?
C66 C65 C64 117.9(5) . . ?
C66 C65 C67 121.6(5) . . ?
C64 C65 C67 120.5(5) . . ?
N61 C66 C65 124.4(5) . . ?
N61 C66 H66 117.8 . . ?
C65 C66 H66 117.8 . . ?
N37 C67 C65 111.4(4) . . ?
N37 C67 H67A 109.4 . . ?
C65 C67 H67A 109.4 . . ?
N37 C67 H67B 109.4 . . ?
C65 C67 H67B 109.4 . . ?
H67A C67 H67B 108 . . ?
C126 C121 C122 118.7(5) . . ?
C126 C121 C12 125.6(5) . . ?
C122 C121 C12 115.6(5) . . ?
C123 C122 C121 120.6(5) . . ?
C123 C122 H122 119.7 . . ?
C121 C122 H122 119.7 . . ?
C124 C123 C122 119.7(5) . . ?
C124 C123 H123 120.1 . . ?
C122 C123 H123 120.1 . . ?
C123 C124 C125 120.2(5) . . ?
C123 C124 H124 119.9 . . ?
C125 C124 H124 119.9 . . ?
C126 C125 C124 120.4(5) . . ?
C126 C125 H125 119.8 . . ?
C124 C125 H125 119.8 . . ?
C125 C126 C121 120.4(5) . . ?
C125 C126 N127 122.5(5) . . ?
C121 C126 N127 117.1(5) . . ?
C128 N127 C126 126.3(4) . . ?
C128 N127 H127 116.8 . . ?
C126 N127 H127 116.8 . . ?
O129 C128 N127 124.3(5) . . ?
O129 C128 C130 120.1(5) . . ?
N127 C128 C130 115.4(5) . . ?
C131 C130 C135 120.3(5) . . ?
C131 C130 C128 116.5(5) . . ?
C135 C130 C128 123.1(5) . . ?
C132 C131 C130 120.3(5) . . ?
C132 C131 H131 119.9 . . ?
C130 C131 H131 119.9 . . ?
C131 C132 C133 119.1(5) . . ?
C131 C132 H132 120.4 . . ?
C133 C132 H132 120.4 . . ?
C134 C133 C132 121.6(5) . . ?
C134 C133 H133 119.2 . . ?
C132 C133 H133 119.2 . . ?
C135 C134 C133 118.9(5) . . ?
C135 C134 C136 122.1(5) . . ?
C133 C134 C136 118.9(5) . . ?
C134 C135 C130 119.8(5) . . ?
C134 C135 H135 120.1 . . ?
C130 C135 H135 120.1 . . ?
N137 C136 C134 115.7(5) . . ?
N137 C136 H13A 108.4 . . ?
C134 C136 H13A 108.4 . . ?
N137 C136 H13B 108.4 . . ?
C134 C136 H13B 108.4 . . ?
H13A C136 H13B 107.4 . . ?
C136 N137 C156 109.8(4) . . ?
C136 N137 C167 111.0(4) . . ?
C156 N137 C167 109.4(4) . . ?
C146 C141 C142 119.4(5) . . ?
C146 C141 C7 124.2(5) . . ?
C142 C141 C7 116.4(5) . . ?
C143 C142 C141 120.5(5) . . ?
C143 C142 H142 119.7 . . ?
C141 C142 H142 119.7 . . ?
C144 C143 C142 119.1(6) . . ?
C144 C143 H143 120.4 . . ?
C142 C143 H143 120.4 . . ?
C143 C144 C145 121.7(5) . . ?
C143 C144 H144 119.1 . . ?
C145 C144 H144 119.1 . . ?
C144 C145 C146 120.0(5) . . ?
C144 C145 H145 120 . . ?
C146 C145 H145 120 . . ?
C141 C146 C145 119.1(5) . . ?
C141 C146 N147 117.7(4) . . ?
C145 C146 N147 123.2(5) . . ?
C148 N147 C146 128.3(4) . . ?
C148 N147 H147 115.8 . . ?
C146 N147 H147 115.8 . . ?
O149 C148 N147 123.0(5) . . ?
O149 C148 C150 121.1(5) . . ?
N147 C148 C150 116.0(5) . . ?
C151 C150 C155 118.6(5) . . ?
C151 C150 C148 116.8(5) . . ?
C155 C150 C148 124.6(5) . . ?
C152 C151 C150 120.5(6) . . ?
C152 C151 H151 119.7 . . ?
C150 C151 H151 119.7 . . ?
C153 C152 C151 118.9(6) . . ?
C153 C152 H152 120.6 . . ?
C151 C152 H152 120.6 . . ?
C154 C153 C152 121.8(6) . . ?
C154 C153 H153 119.1 . . ?
C152 C153 H153 119.1 . . ?
C155 C154 C153 118.5(5) . . ?
C155 C154 C156 119.0(5) . . ?
C153 C154 C156 122.5(5) . . ?
C154 C155 C150 121.8(5) . . ?
C154 C155 H155 119.1 . . ?
C150 C155 H155 119.1 . . ?
N137 C156 C154 113.6(5) . . ?
N137 C156 H15A 108.9 . . ?
C154 C156 H15A 108.9 . . ?
N137 C156 H15B 108.9 . . ?
C154 C156 H15B 108.9 . . ?
H15A C156 H15B 107.7 . . ?
C166 N161 C162 116.3(4) . . ?
C166 N161 Fe1 122.8(3) . . ?
C162 N161 Fe1 120.8(4) . . ?
N161 C162 C163 123.7(5) . . ?
N161 C162 H162 118.2 . . ?
C163 C162 H162 118.2 . . ?
C164 C163 C162 118.7(5) . . ?
C164 C163 H163 120.7 . . ?
C162 C163 H163 120.7 . . ?
C165 C164 C163 120.0(5) . . ?
C165 C164 H164 120 . . ?
C163 C164 H164 120 . . ?
C164 C165 C166 117.7(5) . . ?
C164 C165 C167 121.4(5) . . ?
C166 C165 C167 120.8(5) . . ?
N161 C166 C165 123.5(5) . . ?
N161 C166 H166 118.2 . . ?
C165 C166 H166 118.2 . . ?
N137 C167 C165 112.6(4) . . ?
N137 C167 H16A 109.1 . . ?
C165 C167 H16A 109.1 . . ?
N137 C167 H16B 109.1 . . ?
C165 C167 H16B 109.1 . . ?
H16A C167 H16B 107.8 . . ?
Cl2 C201 Cl4 113.7(4) . . ?
Cl2 C201 Cl3 112.5(4) . . ?
Cl4 C201 Cl3 110.0(4) . . ?
Cl2 C201 H201 106.7 . . ?
Cl4 C201 H201 106.7 . . ?
Cl3 C201 H201 106.7 . . ?
Cl11 C211 Cl13 111.4(3) . . ?
Cl11 C211 Cl12 110.3(3) . . ?
Cl13 C211 Cl12 110.7(3) . . ?
Cl11 C211 H211 108.1 . . ?
Cl13 C211 H211 108.1 . . ?
Cl12 C211 H211 108.1 . . ?
Cl22 C221 Cl21 110.2(4) . . ?
Cl22 C221 Cl23 110.0(3) . . ?
Cl21 C221 Cl23 110.0(4) . . ?
Cl22 C221 H221 108.9 . . ?
Cl21 C221 H221 108.9 . . ?
Cl23 C221 H221 108.9 . . ?
Cl31 C231 Cl32 110.6(4) . . ?
Cl31 C231 Cl33 110.4(4) . . ?
Cl32 C231 Cl33 111.4(4) . . ?
Cl31 C231 H231 108.1 . . ?
Cl32 C231 H231 108.1 . . ?
Cl33 C231 H231 108.1 . . ?
N2 Fe1 N4 179.30(19) . . ?
N2 Fe1 N3 90.54(17) . . ?
N4 Fe1 N3 89.82(17) . . ?
N2 Fe1 N1 89.76(17) . . ?
N4 Fe1 N1 89.88(17) . . ?
N3 Fe1 N1 179.70(19) . . ?
N2 Fe1 N161 90.21(17) . . ?
N4 Fe1 N161 89.18(17) . . ?
N3 Fe1 N161 92.16(17) . . ?
N1 Fe1 N161 87.86(16) . . ?
N2 Fe1 N61 93.01(17) . . ?
N4 Fe1 N61 87.61(17) . . ?
N3 Fe1 N61 87.06(17) . . ?
N1 Fe1 N61 92.90(17) . . ?
N161 Fe1 N61 176.69(18) . . ?
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
N1 C18 1.384(6) . ?
N1 C1 1.394(7) . ?
N1 Fe1 2.011(4) . ?
N2 C3 1.375(6) . ?
N2 C6 1.389(6) . ?
N2 Fe1 1.983(4) . ?
N3 C11 1.380(6) . ?
N3 C8 1.401(6) . ?
N3 Fe1 2.002(4) . ?
N4 C13 1.371(6) . ?
N4 C16 1.378(6) . ?
N4 Fe1 1.989(4) . ?
C1 C2 1.400(7) . ?
C1 C20 1.441(7) . ?
C2 C3 1.408(7) . ?
C2 C21 1.500(7) . ?
C3 C4 1.456(7) . ?
C4 C5 1.354(7) . ?
C4 H4 0.95 . ?
C5 C6 1.462(7) . ?
C5 H5 0.95 . ?
C6 C7 1.388(7) . ?
C7 C8 1.398(7) . ?
C7 C141 1.516(7) . ?
C8 C9 1.449(7) . ?
C9 C10 1.349(7) . ?
C9 H9 0.95 . ?
C10 C11 1.454(7) . ?
C10 H10 0.95 . ?
C11 C12 1.395(7) . ?
C12 C13 1.414(7) . ?
C12 C121 1.507(7) . ?
C13 C14 1.438(7) . ?
C14 C15 1.343(7) . ?
C14 H14 0.95 . ?
C15 C16 1.444(7) . ?
C15 H15 0.95 . ?
C16 C17 1.409(7) . ?
C17 C18 1.405(7) . ?
C17 C41 1.505(7) . ?
C18 C19 1.437(7) . ?
C19 C20 1.371(8) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 C26 1.387(8) . ?
C21 C22 1.413(8) . ?
C22 C23 1.389(8) . ?
C22 H22 0.95 . ?
C23 C24 1.344(9) . ?
C23 H23 0.95 . ?
C24 C25 1.389(9) . ?
C24 H24 0.95 . ?
C25 C26 1.411(8) . ?
C25 H25 0.95 . ?
C26 N27 1.424(7) . ?
N27 C28 1.345(7) . ?
N27 H27 0.88 . ?
C28 O29 1.220(7) . ?
C28 C30 1.506(8) . ?
C30 C35 1.401(8) . ?
C30 C31 1.406(8) . ?
C31 C32 1.382(9) . ?
C31 H31 0.95 . ?
C32 C33 1.393(8) . ?
C32 H32 0.95 . ?
C33 C34 1.379(8) . ?
C33 H33 0.95 . ?
C34 C35 1.400(8) . ?
C34 C36 1.515(8) . ?
C35 H35 0.95 . ?
C36 N37 1.484(7) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
N37 C56 1.463(7) . ?
N37 C67 1.464(7) . ?
C41 C42 1.391(8) . ?
C41 C46 1.396(8) . ?
C42 C43 1.407(8) . ?
C42 H42 0.95 . ?
C43 C44 1.380(8) . ?
C43 H43 0.95 . ?
C44 C45 1.389(8) . ?
C44 H44 0.95 . ?
C45 C46 1.402(8) . ?
C45 H45 0.95 . ?
C46 N47 1.426(7) . ?
N47 C48 1.360(7) . ?
N47 H47 0.88 . ?
C48 O49 1.244(7) . ?
C48 C50 1.483(8) . ?
C50 C55 1.403(8) . ?
C50 C51 1.410(8) . ?
C51 C52 1.395(9) . ?
C51 H51 0.95 . ?
C52 C53 1.383(9) . ?
C52 H52 0.95 . ?
C53 C54 1.412(8) . ?
C53 H53 0.95 . ?
C54 C55 1.372(8) . ?
C54 C56 1.533(8) . ?
C55 H55 0.95 . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
N61 C66 1.349(7) . ?
N61 C62 1.362(6) . ?
N61 Fe1 2.043(4) . ?
C62 C63 1.380(7) . ?
C62 H62 0.95 . ?
C63 C64 1.388(8) . ?
C63 H63 0.95 . ?
C64 C65 1.400(8) . ?
C64 H64 0.95 . ?
C65 C66 1.385(7) . ?
C65 C67 1.511(7) . ?
C66 H66 0.95 . ?
C67 H67A 0.99 . ?
C67 H67B 0.99 . ?
C121 C126 1.390(7) . ?
C121 C122 1.410(8) . ?
C122 C123 1.394(8) . ?
C122 H122 0.95 . ?
C123 C124 1.378(8) . ?
C123 H123 0.95 . ?
C124 C125 1.392(8) . ?
C124 H124 0.95 . ?
C125 C126 1.389(7) . ?
C125 H125 0.95 . ?
C126 N127 1.438(7) . ?
N127 C128 1.361(7) . ?
N127 H127 0.88 . ?
C128 O129 1.221(6) . ?
C128 C130 1.515(8) . ?
C130 C131 1.393(8) . ?
C130 C135 1.403(8) . ?
C131 C132 1.380(8) . ?
C131 H131 0.95 . ?
C132 C133 1.396(8) . ?
C132 H132 0.95 . ?
C133 C134 1.393(8) . ?
C133 H133 0.95 . ?
C134 C135 1.392(8) . ?
C134 C136 1.510(8) . ?
C135 H135 0.95 . ?
C136 N137 1.450(7) . ?
C136 H13A 0.99 . ?
C136 H13B 0.99 . ?
N137 C156 1.457(7) . ?
N137 C167 1.493(7) . ?
C141 C146 1.397(7) . ?
C141 C142 1.404(8) . ?
C142 C143 1.398(8) . ?
C142 H142 0.95 . ?
C143 C144 1.366(9) . ?
C143 H143 0.95 . ?
C144 C145 1.376(8) . ?
C144 H144 0.95 . ?
C145 C146 1.406(7) . ?
C145 H145 0.95 . ?
C146 N147 1.419(7) . ?
N147 C148 1.349(7) . ?
N147 H147 0.88 . ?
C148 O149 1.233(7) . ?
C148 C150 1.498(8) . ?
C150 C151 1.399(8) . ?
C150 C155 1.401(7) . ?
C151 C152 1.396(9) . ?
C151 H151 0.95 . ?
C152 C153 1.394(9) . ?
C152 H152 0.95 . ?
C153 C154 1.387(8) . ?
C153 H153 0.95 . ?
C154 C155 1.381(8) . ?
C154 C156 1.506(8) . ?
C155 H155 0.95 . ?
C156 H15A 0.99 . ?
C156 H15B 0.99 . ?
N161 C166 1.347(7) . ?
N161 C162 1.355(6) . ?
N161 Fe1 2.042(4) . ?
C162 C163 1.382(8) . ?
C162 H162 0.95 . ?
C163 C164 1.376(8) . ?
C163 H163 0.95 . ?
C164 C165 1.375(7) . ?
C164 H164 0.95 . ?
C165 C166 1.410(7) . ?
C165 C167 1.496(7) . ?
C166 H166 0.95 . ?
C167 H16A 0.99 . ?
C167 H16B 0.99 . ?
C201 Cl2 1.722(7) . ?
C201 Cl4 1.748(7) . ?
C201 Cl3 1.784(7) . ?
C201 H201 1 . ?
C211 Cl11 1.751(6) . ?
C211 Cl13 1.759(6) . ?
C211 Cl12 1.769(6) . ?
C211 H211 1 . ?
C221 Cl22 1.759(7) . ?
C221 Cl21 1.762(7) . ?
C221 Cl23 1.792(7) . ?
C221 H221 1 . ?
C231 Cl31 1.744(7) . ?
C231 Cl32 1.747(7) . ?
C231 Cl33 1.783(7) . ?
C231 H231 1 . ?
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
C18 N1 C1 C2 165.1(5) . . . . ?
Fe1 N1 C1 C2 -0.9(7) . . . . ?
C18 N1 C1 C20 -1.8(5) . . . . ?
Fe1 N1 C1 C20 -167.8(3) . . . . ?
N1 C1 C2 C3 2.4(8) . . . . ?
C20 C1 C2 C3 168.0(5) . . . . ?
N1 C1 C2 C21 -166.4(5) . . . . ?
C20 C1 C2 C21 -0.9(7) . . . . ?
C6 N2 C3 C2 177.5(5) . . . . ?
Fe1 N2 C3 C2 -3.3(7) . . . . ?
C6 N2 C3 C4 -1.8(5) . . . . ?
Fe1 N2 C3 C4 177.3(3) . . . . ?
C1 C2 C3 N2 -0.3(8) . . . . ?
C21 C2 C3 N2 168.8(5) . . . . ?
C1 C2 C3 C4 179.1(5) . . . . ?
C21 C2 C3 C4 -11.9(7) . . . . ?
N2 C3 C4 C5 2.5(6) . . . . ?
C2 C3 C4 C5 -176.9(5) . . . . ?
C3 C4 C5 C6 -1.9(6) . . . . ?
C3 N2 C6 C7 -179.1(5) . . . . ?
Fe1 N2 C6 C7 1.7(7) . . . . ?
C3 N2 C6 C5 0.6(5) . . . . ?
Fe1 N2 C6 C5 -178.6(3) . . . . ?
C4 C5 C6 C7 -179.4(5) . . . . ?
C4 C5 C6 N2 0.9(6) . . . . ?
N2 C6 C7 C8 -5.4(8) . . . . ?
C5 C6 C7 C8 174.9(5) . . . . ?
N2 C6 C7 C141 161.8(5) . . . . ?
C5 C6 C7 C141 -17.9(7) . . . . ?
C6 C7 C8 N3 3.1(8) . . . . ?
C141 C7 C8 N3 -164.0(5) . . . . ?
C6 C7 C8 C9 172.7(5) . . . . ?
C141 C7 C8 C9 5.7(8) . . . . ?
C11 N3 C8 C7 167.5(5) . . . . ?
Fe1 N3 C8 C7 2.7(7) . . . . ?
C11 N3 C8 C9 -3.4(5) . . . . ?
Fe1 N3 C8 C9 -168.3(3) . . . . ?
C7 C8 C9 C10 -167.9(5) . . . . ?
N3 C8 C9 C10 3.1(6) . . . . ?
C8 C9 C10 C11 -1.4(6) . . . . ?
C8 N3 C11 C12 -172.8(5) . . . . ?
Fe1 N3 C11 C12 -7.8(7) . . . . ?
C8 N3 C11 C10 2.6(5) . . . . ?
Fe1 N3 C11 C10 167.6(3) . . . . ?
C9 C10 C11 N3 -0.7(6) . . . . ?
C9 C10 C11 C12 174.8(5) . . . . ?
N3 C11 C12 C13 -6.6(8) . . . . ?
C10 C11 C12 C13 178.6(5) . . . . ?
N3 C11 C12 C121 167.8(5) . . . . ?
C10 C11 C12 C121 -7.1(7) . . . . ?
C16 N4 C13 C12 -176.8(5) . . . . ?
Fe1 N4 C13 C12 4.3(7) . . . . ?
C16 N4 C13 C14 0.2(5) . . . . ?
Fe1 N4 C13 C14 -178.7(3) . . . . ?
C11 C12 C13 N4 8.5(8) . . . . ?
C121 C12 C13 N4 -166.0(5) . . . . ?
C11 C12 C13 C14 -168.2(5) . . . . ?
C121 C12 C13 C14 17.3(7) . . . . ?
N4 C13 C14 C15 -1.6(6) . . . . ?
C12 C13 C14 C15 175.5(5) . . . . ?
C13 C14 C15 C16 2.2(6) . . . . ?
C13 N4 C16 C17 -177.4(5) . . . . ?
Fe1 N4 C16 C17 1.5(7) . . . . ?
C13 N4 C16 C15 1.1(5) . . . . ?
Fe1 N4 C16 C15 -180.0(3) . . . . ?
C14 C15 C16 N4 -2.1(6) . . . . ?
C14 C15 C16 C17 176.4(5) . . . . ?
N4 C16 C17 C18 10.9(8) . . . . ?
C15 C16 C17 C18 -167.4(5) . . . . ?
N4 C16 C17 C41 -161.5(5) . . . . ?
C15 C16 C17 C41 20.2(8) . . . . ?
C1 N1 C18 C17 -174.8(5) . . . . ?
Fe1 N1 C18 C17 -8.7(7) . . . . ?
C1 N1 C18 C19 1.3(5) . . . . ?
Fe1 N1 C18 C19 167.4(4) . . . . ?
C16 C17 C18 N1 -7.0(8) . . . . ?
C41 C17 C18 N1 165.2(5) . . . . ?
C16 C17 C18 C19 177.4(5) . . . . ?
C41 C17 C18 C19 -10.4(8) . . . . ?
N1 C18 C19 C20 -0.2(6) . . . . ?
C17 C18 C19 C20 175.9(5) . . . . ?
C18 C19 C20 C1 -0.9(6) . . . . ?
N1 C1 C20 C19 1.8(6) . . . . ?
C2 C1 C20 C19 -165.7(5) . . . . ?
C1 C2 C21 C26 -77.1(7) . . . . ?
C3 C2 C21 C26 113.5(6) . . . . ?
C1 C2 C21 C22 102.3(6) . . . . ?
C3 C2 C21 C22 -67.1(6) . . . . ?
C26 C21 C22 C23 0.3(8) . . . . ?
C2 C21 C22 C23 -179.1(5) . . . . ?
C21 C22 C23 C24 -1.2(8) . . . . ?
C22 C23 C24 C25 1.6(9) . . . . ?
C23 C24 C25 C26 -1.1(9) . . . . ?
C22 C21 C26 C25 0.2(8) . . . . ?
C2 C21 C26 C25 179.5(5) . . . . ?
C22 C21 C26 N27 178.5(5) . . . . ?
C2 C21 C26 N27 -2.2(8) . . . . ?
C24 C25 C26 C21 0.2(8) . . . . ?
C24 C25 C26 N27 -178.1(5) . . . . ?
C21 C26 N27 C28 154.7(5) . . . . ?
C25 C26 N27 C28 -27.0(8) . . . . ?
C26 N27 C28 O29 6.5(9) . . . . ?
C26 N27 C28 C30 -178.3(5) . . . . ?
O29 C28 C30 C35 -158.9(5) . . . . ?
N27 C28 C30 C35 25.7(8) . . . . ?
O29 C28 C30 C31 20.1(8) . . . . ?
N27 C28 C30 C31 -155.3(5) . . . . ?
C35 C30 C31 C32 -2.2(8) . . . . ?
C28 C30 C31 C32 178.8(5) . . . . ?
C30 C31 C32 C33 0.4(9) . . . . ?
C31 C32 C33 C34 1.0(9) . . . . ?
C32 C33 C34 C35 -0.5(9) . . . . ?
C32 C33 C34 C36 179.4(5) . . . . ?
C33 C34 C35 C30 -1.4(8) . . . . ?
C36 C34 C35 C30 178.7(5) . . . . ?
C31 C30 C35 C34 2.8(8) . . . . ?
C28 C30 C35 C34 -178.3(5) . . . . ?
C33 C34 C36 N37 -112.0(6) . . . . ?
C35 C34 C36 N37 67.9(7) . . . . ?
C34 C36 N37 C56 71.1(6) . . . . ?
C34 C36 N37 C67 -168.1(5) . . . . ?
C18 C17 C41 C42 -86.0(6) . . . . ?
C16 C17 C41 C42 86.8(6) . . . . ?
C18 C17 C41 C46 95.3(7) . . . . ?
C16 C17 C41 C46 -91.9(7) . . . . ?
C46 C41 C42 C43 -0.4(8) . . . . ?
C17 C41 C42 C43 -179.2(5) . . . . ?
C41 C42 C43 C44 1.1(8) . . . . ?
C42 C43 C44 C45 -1.8(9) . . . . ?
C43 C44 C45 C46 1.8(9) . . . . ?
C42 C41 C46 C45 0.4(9) . . . . ?
C17 C41 C46 C45 179.0(5) . . . . ?
C42 C41 C46 N47 179.0(5) . . . . ?
C17 C41 C46 N47 -2.3(9) . . . . ?
C44 C45 C46 C41 -1.0(9) . . . . ?
C44 C45 C46 N47 -179.6(5) . . . . ?
C41 C46 N47 C48 178.7(5) . . . . ?
C45 C46 N47 C48 -2.7(9) . . . . ?
C46 N47 C48 O49 -6.1(9) . . . . ?
C46 N47 C48 C50 172.0(5) . . . . ?
O49 C48 C50 C55 161.6(6) . . . . ?
N47 C48 C50 C55 -16.6(8) . . . . ?
O49 C48 C50 C51 -16.5(8) . . . . ?
N47 C48 C50 C51 165.3(5) . . . . ?
C55 C50 C51 C52 1.7(8) . . . . ?
C48 C50 C51 C52 179.9(5) . . . . ?
C50 C51 C52 C53 0.3(9) . . . . ?
C51 C52 C53 C54 -1.7(10) . . . . ?
C52 C53 C54 C55 0.9(9) . . . . ?
C52 C53 C54 C56 -176.2(6) . . . . ?
C53 C54 C55 C50 1.2(9) . . . . ?
C56 C54 C55 C50 178.1(5) . . . . ?
C51 C50 C55 C54 -2.5(8) . . . . ?
C48 C50 C55 C54 179.5(5) . . . . ?
C67 N37 C56 C54 60.2(6) . . . . ?
C36 N37 C56 C54 -179.3(5) . . . . ?
C55 C54 C56 N37 33.8(8) . . . . ?
C53 C54 C56 N37 -149.3(5) . . . . ?
C66 N61 C62 C63 -2.9(8) . . . . ?
Fe1 N61 C62 C63 170.1(4) . . . . ?
N61 C62 C63 C64 1.0(9) . . . . ?
C62 C63 C64 C65 2.6(9) . . . . ?
C63 C64 C65 C66 -4.3(8) . . . . ?
C63 C64 C65 C67 172.2(5) . . . . ?
C62 N61 C66 C65 1.0(8) . . . . ?
Fe1 N61 C66 C65 -171.7(4) . . . . ?
C64 C65 C66 N61 2.5(8) . . . . ?
C67 C65 C66 N61 -173.9(5) . . . . ?
C56 N37 C67 C65 180.0(5) . . . . ?
C36 N37 C67 C65 61.3(6) . . . . ?
C66 C65 C67 N37 65.7(7) . . . . ?
C64 C65 C67 N37 -110.7(6) . . . . ?
C11 C12 C121 C126 86.7(6) . . . . ?
C13 C12 C121 C126 -98.6(6) . . . . ?
C11 C12 C121 C122 -97.7(6) . . . . ?
C13 C12 C121 C122 77.0(6) . . . . ?
C126 C121 C122 C123 1.9(8) . . . . ?
C12 C121 C122 C123 -174.1(5) . . . . ?
C121 C122 C123 C124 0.1(8) . . . . ?
C122 C123 C124 C125 -1.6(8) . . . . ?
C123 C124 C125 C126 1.3(8) . . . . ?
C124 C125 C126 C121 0.7(8) . . . . ?
C124 C125 C126 N127 178.7(5) . . . . ?
C122 C121 C126 C125 -2.2(8) . . . . ?
C12 C121 C126 C125 173.3(5) . . . . ?
C122 C121 C126 N127 179.7(5) . . . . ?
C12 C121 C126 N127 -4.8(7) . . . . ?
C125 C126 N127 C128 20.2(8) . . . . ?
C121 C126 N127 C128 -161.7(5) . . . . ?
C126 N127 C128 O129 -0.2(9) . . . . ?
C126 N127 C128 C130 -175.9(5) . . . . ?
O129 C128 C130 C131 -37.4(7) . . . . ?
N127 C128 C130 C131 138.5(5) . . . . ?
O129 C128 C130 C135 138.2(6) . . . . ?
N127 C128 C130 C135 -45.9(7) . . . . ?
C135 C130 C131 C132 2.3(8) . . . . ?
C128 C130 C131 C132 178.0(5) . . . . ?
C130 C131 C132 C133 -1.4(9) . . . . ?
C131 C132 C133 C134 0.0(9) . . . . ?
C132 C133 C134 C135 0.5(8) . . . . ?
C132 C133 C134 C136 -176.5(5) . . . . ?
C133 C134 C135 C130 0.4(8) . . . . ?
C136 C134 C135 C130 177.3(5) . . . . ?
C131 C130 C135 C134 -1.8(8) . . . . ?
C128 C130 C135 C134 -177.2(5) . . . . ?
C135 C134 C136 N137 41.2(7) . . . . ?
C133 C134 C136 N137 -141.9(5) . . . . ?
C134 C136 N137 C156 177.1(5) . . . . ?
C134 C136 N137 C167 55.9(6) . . . . ?
C6 C7 C141 C146 111.5(6) . . . . ?
C8 C7 C141 C146 -80.6(7) . . . . ?
C6 C7 C141 C142 -67.0(6) . . . . ?
C8 C7 C141 C142 101.0(6) . . . . ?
C146 C141 C142 C143 0.0(8) . . . . ?
C7 C141 C142 C143 178.5(5) . . . . ?
C141 C142 C143 C144 0.4(9) . . . . ?
C142 C143 C144 C145 1.2(9) . . . . ?
C143 C144 C145 C146 -3.1(9) . . . . ?
C142 C141 C146 C145 -1.8(8) . . . . ?
C7 C141 C146 C145 179.8(5) . . . . ?
C142 C141 C146 N147 178.5(5) . . . . ?
C7 C141 C146 N147 0.1(8) . . . . ?
C144 C145 C146 C141 3.4(8) . . . . ?
C144 C145 C146 N147 -176.9(5) . . . . ?
C141 C146 N147 C148 -162.1(5) . . . . ?
C145 C146 N147 C148 18.2(9) . . . . ?
C146 N147 C148 O149 -4.6(9) . . . . ?
C146 N147 C148 C150 174.3(5) . . . . ?
O149 C148 C150 C151 -9.5(8) . . . . ?
N147 C148 C150 C151 171.6(5) . . . . ?
O149 C148 C150 C155 168.7(5) . . . . ?
N147 C148 C150 C155 -10.2(8) . . . . ?
C155 C150 C151 C152 0.2(9) . . . . ?
C148 C150 C151 C152 178.4(6) . . . . ?
C150 C151 C152 C153 0.5(11) . . . . ?
C151 C152 C153 C154 -1.2(12) . . . . ?
C152 C153 C154 C155 1.2(11) . . . . ?
C152 C153 C154 C156 -178.1(7) . . . . ?
C153 C154 C155 C150 -0.5(9) . . . . ?
C156 C154 C155 C150 178.8(5) . . . . ?
C151 C150 C155 C154 -0.2(8) . . . . ?
C148 C150 C155 C154 -178.3(5) . . . . ?
C136 N137 C156 C154 71.5(6) . . . . ?
C167 N137 C156 C154 -166.4(4) . . . . ?
C155 C154 C156 N137 69.0(7) . . . . ?
C153 C154 C156 N137 -111.7(7) . . . . ?
C166 N161 C162 C163 -3.7(8) . . . . ?
Fe1 N161 C162 C163 173.0(4) . . . . ?
N161 C162 C163 C164 3.2(8) . . . . ?
C162 C163 C164 C165 -0.2(8) . . . . ?
C163 C164 C165 C166 -1.9(8) . . . . ?
C163 C164 C165 C167 176.5(5) . . . . ?
C162 N161 C166 C165 1.4(7) . . . . ?
Fe1 N161 C166 C165 -175.2(4) . . . . ?
C164 C165 C166 N161 1.3(8) . . . . ?
C167 C165 C166 N161 -177.1(5) . . . . ?
C136 N137 C167 C165 -176.6(4) . . . . ?
C156 N137 C167 C165 62.0(6) . . . . ?
C164 C165 C167 N137 -108.3(6) . . . . ?
C166 C165 C167 N137 70.1(6) . . . . ?
C3 N2 Fe1 N3 -176.5(4) . . . . ?
C6 N2 Fe1 N3 2.5(4) . . . . ?
C3 N2 Fe1 N1 3.5(4) . . . . ?
C6 N2 Fe1 N1 -177.5(4) . . . . ?
C3 N2 Fe1 N161 -84.3(4) . . . . ?
C6 N2 Fe1 N161 94.7(4) . . . . ?
C3 N2 Fe1 N61 96.4(4) . . . . ?
C6 N2 Fe1 N61 -84.6(4) . . . . ?
C16 N4 Fe1 N3 168.5(4) . . . . ?
C13 N4 Fe1 N1 167.2(4) . . . . ?
C16 N4 Fe1 N1 -11.5(4) . . . . ?
C13 N4 Fe1 N161 -105.0(4) . . . . ?
C16 N4 Fe1 N161 76.4(4) . . . . ?
C13 N4 Fe1 N61 74.3(4) . . . . ?
C16 N4 Fe1 N61 -104.4(4) . . . . ?
C11 N3 Fe1 N2 -166.2(4) . . . . ?
C8 N3 Fe1 N2 -4.5(4) . . . . ?
C11 N3 Fe1 N4 14.4(4) . . . . ?
C8 N3 Fe1 N4 176.1(4) . . . . ?
C11 N3 Fe1 N161 103.6(4) . . . . ?
C8 N3 Fe1 N161 -94.8(4) . . . . ?
C11 N3 Fe1 N61 -73.2(4) . . . . ?
C8 N3 Fe1 N61 88.5(4) . . . . ?
C18 N1 Fe1 N2 -164.6(4) . . . . ?
C1 N1 Fe1 N2 -1.6(4) . . . . ?
C18 N1 Fe1 N4 14.8(4) . . . . ?
C1 N1 Fe1 N4 177.8(4) . . . . ?
C18 N1 Fe1 N161 -74.4(4) . . . . ?
C1 N1 Fe1 N161 88.7(4) . . . . ?
C18 N1 Fe1 N61 102.4(4) . . . . ?
C1 N1 Fe1 N61 -94.6(4) . . . . ?
C166 N161 Fe1 N2 -119.9(4) . . . . ?
C162 N161 Fe1 N2 63.6(4) . . . . ?
C166 N161 Fe1 N4 60.5(4) . . . . ?
C162 N161 Fe1 N4 -116.0(4) . . . . ?
C166 N161 Fe1 N3 -29.3(4) . . . . ?
C162 N161 Fe1 N3 154.2(4) . . . . ?
C166 N161 Fe1 N1 150.4(4) . . . . ?
C162 N161 Fe1 N1 -26.1(4) . . . . ?
C66 N61 Fe1 N2 -126.6(4) . . . . ?
C62 N61 Fe1 N2 60.9(4) . . . . ?
C66 N61 Fe1 N4 53.0(4) . . . . ?
C62 N61 Fe1 N4 -119.4(4) . . . . ?
C66 N61 Fe1 N3 143.0(4) . . . . ?
C62 N61 Fe1 N3 -29.5(4) . . . . ?
C66 N61 Fe1 N1 -36.7(4) . . . . ?
C62 N61 Fe1 N1 150.8(4) . . . . ?
