#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:49:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179156 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/17/4311737.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_4311737
loop_
_publ_author_name
'Theo M. Smit'
'Atanas K. Tomov'
'Vernon C. Gibson'
'Andrew J. P. White'
'David J. Williams'
_publ_section_title
;
 Dramatic Effect of Heteroatom Backbone Substituents on the Ethylene
 Polymerization Behavior of Bis(imino)pyridine Iron Catalysts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6511
_journal_page_last               6512
_journal_paper_doi               10.1021/ic0490775
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C44 H49 Cl8 Fe N3 S2'
_chemical_formula_weight         1023.43
_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
_cell_angle_alpha                92.145(6)
_cell_angle_beta                 98.928(5)
_cell_angle_gamma                107.708(5)
_cell_formula_units_Z            2
_cell_length_a                   12.4157(8)
_cell_length_b                   13.1045(10)
_cell_length_c                   16.4448(11)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      10.96
_cell_volume                     2507.7(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7772
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         2.73
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.367
_exptl_absorpt_correction_T_max  0.7097
_exptl_absorpt_correction_T_min  0.2537
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Slate blue'
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         6920
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_obs          0.0608
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0976P)²+2.1797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1714
_refine_ls_wR_factor_obs         0.1523
_reflns_number_observed          5649
_reflns_number_total             7381
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0490775si20040713_073756_2.cif
_cod_data_source_block           Compound_4b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0976P)^2^+2.1797P] 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^)+(0.0976P)^2^+2.1797P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4311737
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe Fe 0.53856(6) 0.75086(5) 0.70077(4) 0.0303(2) Uani 1 d . .
Cl1 Cl 0.66577(10) 0.75207(10) 0.61021(7) 0.0460(3) Uani 1 d . .
Cl2 Cl 0.57110(11) 0.91247(9) 0.76867(8) 0.0487(3) Uani 1 d . .
N1 N 0.4545(3) 0.5792(3) 0.6757(2) 0.0298(8) Uani 1 d . .
C2 C 0.5189(4) 0.5200(3) 0.7050(3) 0.0321(9) Uani 1 d . .
C3 C 0.5185(4) 0.4277(4) 0.6597(3) 0.0329(9) Uani 1 d . .
H3A H 0.5653(4) 0.3867(4) 0.6801(3) 0.040 Uiso 1 calc R .
C4 C 0.4461(4) 0.3984(4) 0.5830(3) 0.0335(10) Uani 1 d . .
H4A H 0.4442(4) 0.3370(4) 0.5506(3) 0.040 Uiso 1 calc R .
C5 C 0.3774(4) 0.4590(4) 0.5546(3) 0.0336(10) Uani 1 d . .
H5A H 0.3268(4) 0.4384(4) 0.5038(3) 0.040 Uiso 1 calc R .
C6 C 0.3842(3) 0.5508(3) 0.6022(3) 0.0284(9) Uani 1 d . .
C7 C 0.5912(4) 0.5686(4) 0.7873(3) 0.0341(10) Uani 1 d . .
N7 N 0.6176(3) 0.6712(3) 0.7988(2) 0.0319(8) Uani 1 d . .
S8 S 0.63311(12) 0.49545(10) 0.86629(8) 0.0497(4) Uani 1 d . .
C9 C 0.3249(4) 0.6315(3) 0.5807(3) 0.0316(9) Uani 1 d . .
N9 N 0.3797(3) 0.7281(3) 0.6126(2) 0.0322(8) Uani 1 d . .
S10 S 0.19029(9) 0.60185(9) 0.51726(8) 0.0415(3) Uani 1 d . .
C11 C 0.6849(4) 0.7268(3) 0.8759(3) 0.0345(10) Uani 1 d . .
C12 C 0.6286(4) 0.7492(4) 0.9377(3) 0.0379(10) Uani 1 d . .
C13 C 0.6965(5) 0.8106(4) 1.0095(3) 0.0491(13) Uani 1 d . .
H13A H 0.6604(5) 0.8261(4) 1.0524(3) 0.059 Uiso 1 calc R .
C14 C 0.8144(5) 0.8490(5) 1.0194(3) 0.0541(14) Uani 1 d . .
C15 C 0.8664(5) 0.8256(5) 0.9562(3) 0.0531(14) Uani 1 d . .
H15A H 0.9468(5) 0.8519(5) 0.9622(3) 0.064 Uiso 1 calc R .
C16 C 0.8034(4) 0.7642(4) 0.8837(3) 0.0434(11) Uani 1 d . .
C17 C 0.5006(5) 0.7088(5) 0.9291(4) 0.0536(14) Uani 1 d . .
H17A H 0.4741(6) 0.6310(5) 0.9192(27) 0.080 Uiso 1 calc R .
H17B H 0.4665(5) 0.7394(28) 0.8830(17) 0.080 Uiso 1 calc R .
H17C H 0.4782(5) 0.7298(31) 0.9795(11) 0.080 Uiso 1 calc R .
C18 C 0.8859(7) 0.9168(6) 1.0978(4) 0.080(2) Uani 1 d . .
H18A H 0.8839(43) 0.8719(12) 1.1434(9) 0.121 Uiso 1 calc R .
H18B H 0.8546(32) 0.9739(30) 1.1102(21) 0.121 Uiso 1 calc R .
H18C H 0.9646(13) 0.9480(40) 1.0898(13) 0.121 Uiso 1 calc R .
C19 C 0.8637(5) 0.7384(6) 0.8155(4) 0.060(2) Uani 1 d . .
H19A H 0.8220(22) 0.7455(36) 0.7621(4) 0.090 Uiso 1 calc R .
H19B H 0.8663(34) 0.6653(13) 0.8176(18) 0.090 Uiso 1 calc R .
H19C H 0.9414(14) 0.7879(24) 0.8232(17) 0.090 Uiso 1 calc R .
C20 C 0.3314(4) 0.8137(3) 0.5964(3) 0.0319(9) Uani 1 d . .
C21 C 0.3498(4) 0.8683(4) 0.5253(3) 0.0362(10) Uani 1 d . .
C22 C 0.3095(4) 0.9550(4) 0.5143(3) 0.0444(12) Uani 1 d . .
H22A H 0.3214(4) 0.9922(4) 0.4670(3) 0.053 Uiso 1 calc R .
C23 C 0.2521(4) 0.9894(4) 0.5704(3) 0.0425(11) Uani 1 d . .
C24 C 0.2348(4) 0.9326(4) 0.6395(3) 0.0420(11) Uani 1 d . .
H24A H 0.1955(4) 0.9543(4) 0.6778(3) 0.050 Uiso 1 calc R .
C25 C 0.2734(4) 0.8452(4) 0.6540(3) 0.0350(10) Uani 1 d . .
C26 C 0.4135(5) 0.8343(5) 0.4637(3) 0.0537(13) Uani 1 d . .
H26A H 0.4321(32) 0.8891(16) 0.4255(16) 0.081 Uiso 1 calc R .
H26B H 0.3655(15) 0.7668(18) 0.4333(18) 0.081 Uiso 1 calc R .
H26C H 0.4837(18) 0.8252(33) 0.4927(4) 0.081 Uiso 1 calc R .
C27 C 0.2101(6) 1.0846(5) 0.5584(5) 0.069(2) Uani 1 d . .
H27A H 0.1320(17) 1.0608(7) 0.5281(28) 0.103 Uiso 1 calc R .
H27B H 0.2592(27) 1.1348(20) 0.5274(27) 0.103 Uiso 1 calc R .
H27C H 0.2121(42) 1.1197(25) 0.6118(5) 0.103 Uiso 1 calc R .
C28 C 0.2531(5) 0.7864(5) 0.7298(3) 0.0531(13) Uani 1 d . .
H28A H 0.2176(33) 0.8233(19) 0.7645(13) 0.080 Uiso 1 calc R .
H28B H 0.3259(7) 0.7846(30) 0.7602(14) 0.080 Uiso 1 calc R .
H28C H 0.2028(29) 0.7135(11) 0.7135(4) 0.080 Uiso 1 calc R .
C29 C 0.5654(5) 0.3575(4) 0.8290(3) 0.0426(11) Uani 1 d . .
C30 C 0.6358(5) 0.2982(4) 0.8101(3) 0.0485(13) Uani 1 d . .
C31 C 0.5843(5) 0.1917(4) 0.7794(3) 0.0522(13) Uani 1 d . .
H31A H 0.6299(5) 0.1501(4) 0.7662(3) 0.063 Uiso 1 calc R .
C32 C 0.4666(5) 0.1460(4) 0.7679(4) 0.0554(14) Uani 1 d . .
H32A H 0.4325(5) 0.0740(4) 0.7462(4) 0.067 Uiso 1 calc R .
C33 C 0.3994(5) 0.2051(5) 0.7880(4) 0.059(2) Uani 1 d . .
H33A H 0.3194(5) 0.1725(5) 0.7800(4) 0.071 Uiso 1 calc R .
C34 C 0.4459(5) 0.3125(4) 0.8199(3) 0.0486(12) Uani 1 d . .
C35 C 0.7642(5) 0.3467(5) 0.8184(5) 0.073(2) Uani 1 d . .
H35A H 0.7965(8) 0.3777(39) 0.8747(10) 0.110 Uiso 1 calc R .
H35B H 0.7816(5) 0.4024(31) 0.7808(24) 0.110 Uiso 1 calc R .
H35C H 0.7971(7) 0.2912(10) 0.8051(33) 0.110 Uiso 1 calc R .
C36 C 0.3703(6) 0.3759(5) 0.8420(4) 0.068(2) Uani 1 d . .
H36A H 0.3654(36) 0.4266(29) 0.8012(18) 0.102 Uiso 1 calc R .
H36B H 0.4026(24) 0.4148(32) 0.8961(14) 0.102 Uiso 1 calc R .
H36C H 0.2941(13) 0.3273(7) 0.8432(31) 0.102 Uiso 1 calc R .
C37 C 0.1291(4) 0.4603(4) 0.5125(3) 0.0416(12) Uani 1 d . .
C38 C 0.1059(4) 0.4021(5) 0.4345(4) 0.058(2) Uani 1 d . .
C39 C 0.0500(6) 0.2927(6) 0.4295(6) 0.087(3) Uani 1 d U .
H39A H 0.0317(6) 0.2524(6) 0.3780(6) 0.104 Uiso 1 calc R .
C40 C 0.0218(6) 0.2438(6) 0.4948(7) 0.089(3) Uani 1 d U .
H40A H -0.0147(6) 0.1690(6) 0.4887(7) 0.106 Uiso 1 calc R .
C41 C 0.0437(5) 0.2980(7) 0.5721(6) 0.091(3) Uani 1 d U .
H41A H 0.0220(5) 0.2604(7) 0.6175(6) 0.109 Uiso 1 calc R .
C42 C 0.0991(4) 0.4107(5) 0.5828(4) 0.057(2) Uani 1 d . .
C43 C 0.1427(6) 0.4539(8) 0.3595(4) 0.089(3) Uani 1 d . .
H43A H 0.2241(13) 0.4653(47) 0.3618(19) 0.133 Uiso 1 calc R .
H43B H 0.1282(49) 0.5225(24) 0.3578(21) 0.133 Uiso 1 calc R .
H43C H 0.0998(39) 0.4075(24) 0.3103(5) 0.133 Uiso 1 calc R .
C44 C 0.1211(6) 0.4727(7) 0.6660(4) 0.082(2) Uani 1 d . .
H44A H 0.2017(11) 0.4908(42) 0.6901(17) 0.122 Uiso 1 calc R .
H44B H 0.0749(38) 0.4290(19) 0.7021(12) 0.122 Uiso 1 calc R .
H44C H 0.1008(47) 0.5382(24) 0.6594(6) 0.122 Uiso 1 calc R .
C50 C 0.8526(5) 1.0022(6) 0.7182(5) 0.076(2) Uani 1 d . .
H50A H 0.7834(5) 0.9529(6) 0.6837(5) 0.091 Uiso 1 calc R .
H50B H 0.8517(5) 0.9845(6) 0.7756(5) 0.091 Uiso 1 calc R .
Cl3 Cl 0.9739(2) 0.9841(2) 0.68658(15) 0.0970(7) Uani 1 d . .
Cl4 Cl 0.8504(2) 1.1325(2) 0.7112(2) 0.1133(8) Uani 1 d . .
C60 C 0.6694(8) 0.0650(7) 0.9628(5) 0.090(2) Uani 1 d . .
H60A H 0.6506(8) -0.0096(7) 0.9396(5) 0.109 Uiso 1 calc R .
H60B H 0.6176(8) 0.0973(7) 0.9298(5) 0.109 Uiso 1 calc R .
Cl5 Cl 0.8090(3) 0.1338(3) 0.9530(2) 0.161(2) Uani 1 d U .
Cl6 Cl 0.6428(3) 0.0642(3) 1.06491(14) 0.1302(11) Uani 1 d . .
C70 C 0.1365(11) 0.4204(10) 0.9525(8) 0.097(3) Uani 0.75 d P -1
H70A H 0.1980(11) 0.3910(10) 0.9738(8) 0.116 Uiso 0.75 calc PR -1
H70B H 0.0909(11) 0.4200(10) 0.9962(8) 0.116 Uiso 0.75 calc PR -1
Cl7 Cl 0.0533(3) 0.3398(4) 0.8726(3) 0.1378(15) Uani 0.75 d P -1
Cl8 Cl 0.1972(6) 0.5501(5) 0.9333(4) 0.187(2) Uani 0.75 d P -1
C70' C 0.0785(47) 0.5163(44) 0.9410(34) 0.131(16) Uiso 0.25 d P -2
H70C H 0.1148(47) 0.5712(44) 0.9875(34) 0.157 Uiso 0.25 calc PR -2
H70D H 0.1422(47) 0.4921(44) 0.9291(34) 0.157 Uiso 0.25 calc PR -2
Cl7' Cl 0.0366(17) 0.4218(19) 1.0002(15) 0.220(9) Uani 0.25 d P -2
Cl8' Cl 0.0932(40) 0.5935(35) 0.8805(27) 0.380(20) Uani 0.25 d PU -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
N1 Fe N9 72.91(13) . . ?
N1 Fe N7 72.48(13) . . ?
N9 Fe N7 141.93(14) . . ?
N1 Fe Cl2 153.64(11) . . ?
N9 Fe Cl2 103.84(11) . . ?
N7 Fe Cl2 100.11(10) . . ?
N1 Fe Cl1 92.85(11) . . ?
N9 Fe Cl1 100.44(10) . . ?
N7 Fe Cl1 96.64(11) . . ?
Cl2 Fe Cl1 113.31(6) . . ?
C2 N1 C6 121.1(4) . . ?
C2 N1 Fe 114.1(3) . . ?
C6 N1 Fe 113.7(3) . . ?
N1 C2 C3 121.3(4) . . ?
N1 C2 C7 111.4(4) . . ?
C3 C2 C7 127.3(4) . . ?
C2 C3 C4 117.7(4) . . ?
C5 C4 C3 120.2(4) . . ?
C4 C5 C6 118.8(4) . . ?
N1 C6 C5 120.8(4) . . ?
N1 C6 C9 111.5(4) . . ?
C5 C6 C9 127.7(4) . . ?
N7 C7 C2 114.8(4) . . ?
N7 C7 S8 120.2(3) . . ?
C2 C7 S8 124.9(3) . . ?
C7 N7 C11 119.9(4) . . ?
C7 N7 Fe 116.3(3) . . ?
C11 N7 Fe 123.4(3) . . ?
C7 S8 C29 105.3(2) . . ?
N9 C9 C6 115.1(4) . . ?
N9 C9 S10 120.7(3) . . ?
C6 C9 S10 124.3(3) . . ?
C9 N9 C20 120.4(4) . . ?
C9 N9 Fe 116.8(3) . . ?
C20 N9 Fe 122.5(3) . . ?
C9 S10 C37 105.4(2) . . ?
C16 C11 C12 122.0(4) . . ?
C16 C11 N7 119.0(4) . . ?
C12 C11 N7 118.8(4) . . ?
C11 C12 C13 117.4(5) . . ?
C11 C12 C17 121.8(4) . . ?
C13 C12 C17 120.8(5) . . ?
C14 C13 C12 122.3(5) . . ?
C13 C14 C15 118.3(5) . . ?
C13 C14 C18 121.0(6) . . ?
C15 C14 C18 120.7(6) . . ?
C14 C15 C16 122.0(5) . . ?
C11 C16 C15 118.1(5) . . ?
C11 C16 C19 121.3(4) . . ?
C15 C16 C19 120.7(5) . . ?
C25 C20 C21 121.3(4) . . ?
C25 C20 N9 119.3(4) . . ?
C21 C20 N9 119.2(4) . . ?
C22 C21 C20 118.0(5) . . ?
C22 C21 C26 121.0(4) . . ?
C20 C21 C26 121.0(4) . . ?
C21 C22 C23 122.5(5) . . ?
C24 C23 C22 117.7(5) . . ?
C24 C23 C27 120.3(5) . . ?
C22 C23 C27 122.0(5) . . ?
C25 C24 C23 122.5(5) . . ?
C24 C25 C20 118.0(4) . . ?
C24 C25 C28 120.6(5) . . ?
C20 C25 C28 121.3(4) . . ?
C30 C29 C34 122.5(5) . . ?
C30 C29 S8 117.4(4) . . ?
C34 C29 S8 120.1(4) . . ?
C31 C30 C29 118.0(5) . . ?
C31 C30 C35 119.2(5) . . ?
C29 C30 C35 122.7(5) . . ?
C32 C31 C30 120.7(5) . . ?
C33 C32 C31 120.2(5) . . ?
C32 C33 C34 122.0(6) . . ?
C33 C34 C29 116.5(5) . . ?
C33 C34 C36 121.1(6) . . ?
C29 C34 C36 122.4(5) . . ?
C42 C37 C38 122.1(5) . . ?
C42 C37 S10 120.4(4) . . ?
C38 C37 S10 117.4(5) . . ?
C39 C38 C37 117.4(7) . . ?
C39 C38 C43 120.1(7) . . ?
C37 C38 C43 122.4(6) . . ?
C40 C39 C38 121.7(8) . . ?
C39 C40 C41 122.4(7) . . ?
C40 C41 C42 119.8(8) . . ?
C37 C42 C41 116.5(7) . . ?
C37 C42 C44 122.5(5) . . ?
C41 C42 C44 121.0(7) . . ?
Cl4 C50 Cl3 111.7(4) . . ?
Cl5 C60 Cl6 114.7(5) . . ?
Cl7 C70 Cl8 115.5(8) . . ?
Cl8' C70' Cl7' 169.0(49) . . ?
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
Fe N1 2.165(4) . ?
Fe N9 2.191(3) . ?
Fe N7 2.216(4) . ?
Fe Cl2 2.2490(14) . ?
Fe Cl1 2.3300(14) . ?
N1 C2 1.326(6) . ?
N1 C6 1.343(5) . ?
C2 C3 1.395(6) . ?
C2 C7 1.501(6) . ?
C3 C4 1.396(6) . ?
C4 C5 1.375(6) . ?
C5 C6 1.384(6) . ?
C6 C9 1.485(6) . ?
C7 N7 1.282(6) . ?
C7 S8 1.751(5) . ?
N7 C11 1.439(6) . ?
S8 C29 1.785(5) . ?
C9 N9 1.287(6) . ?
C9 S10 1.751(4) . ?
N9 C20 1.439(6) . ?
S10 C37 1.771(5) . ?
C11 C16 1.385(7) . ?
C11 C12 1.390(7) . ?
C12 C13 1.399(7) . ?
C12 C17 1.497(7) . ?
C13 C14 1.376(8) . ?
C14 C15 1.376(9) . ?
C14 C18 1.522(7) . ?
C15 C16 1.392(7) . ?
C16 C19 1.524(8) . ?
C20 C25 1.397(7) . ?
C20 C21 1.406(6) . ?
C21 C22 1.381(7) . ?
C21 C26 1.509(7) . ?
C22 C23 1.390(8) . ?
C23 C24 1.390(7) . ?
C23 C27 1.500(7) . ?
C24 C25 1.384(7) . ?
C25 C28 1.503(7) . ?
C29 C30 1.394(8) . ?
C29 C34 1.401(8) . ?
C30 C31 1.385(8) . ?
C30 C35 1.507(8) . ?
C31 C32 1.380(8) . ?
C32 C33 1.365(9) . ?
C33 C34 1.394(8) . ?
C34 C36 1.504(8) . ?
C37 C42 1.393(8) . ?
C37 C38 1.411(8) . ?
C38 C39 1.382(10) . ?
C38 C43 1.497(11) . ?
C39 C40 1.311(13) . ?
C40 C41 1.379(13) . ?
C41 C42 1.418(10) . ?
C42 C44 1.507(10) . ?
C50 Cl4 1.723(8) . ?
C50 Cl3 1.746(6) . ?
C60 Cl5 1.729(10) . ?
C60 Cl6 1.760(8) . ?
C70 Cl7 1.650(13) . ?
C70 Cl8 1.701(14) . ?
C70' Cl8' 1.44(6) . ?
C70' Cl7' 1.61(6) . ?
