#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:20:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179242 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/62/4316273.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_4316273
loop_
_publ_author_name
'Lei Chu'
'Kenneth I. Hardcastle'
'Cora E. MacBeth'
_publ_contact_author_address
;Department of Chemistry
Emory University            
1515 Dickey Drive
Atlanta, GA 30306
;
_publ_contact_author_email       cmacbet@emory.edu
_publ_contact_author_name        'Cora E. MacBeth'
_publ_contact_author_phone       404-727-7033
_publ_section_title
;
 Transition Metal Complexes Supported by a Neutral Tetraamine Ligand
 Containing N,N-dimethylaniline Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7521
_journal_page_last               7529
_journal_paper_doi               10.1021/ic1008347
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C48 H50 B Cl Fe N4'
_chemical_formula_sum            'C48 H50 B Cl Fe N4'
_chemical_formula_weight         785.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.318(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.066(11)
_cell_length_b                   11.957(13)
_cell_length_c                   17.111(18)
_cell_measurement_reflns_used    2338
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.37
_cell_measurement_theta_min      2.41
_cell_volume                     2032(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.1489
_diffrn_reflns_av_sigmaI/netI    0.2225
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34680
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_correction_T_min  0.9320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.030(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         11425
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1963
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0140P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                4759
_reflns_number_total             11425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1008347_si_004.cif
_cod_data_source_block           lc_4_151s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_database_code               4316273
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1S B 0.6178(5) 0.2286(5) 0.5731(3) 0.0302(13) Uani 1 1 d . . .
C1 C 0.1029(4) 0.6110(4) 0.3355(2) 0.0232(11) Uani 1 1 d . . .
C2 C 0.1013(4) 0.5954(4) 0.2560(3) 0.0313(12) Uani 1 1 d . . .
H2A H 0.1313 0.6540 0.2257 0.038 Uiso 1 1 calc R . .
C3 C 0.0575(5) 0.4972(5) 0.2193(3) 0.0344(13) Uani 1 1 d . . .
H3A H 0.0541 0.4897 0.1637 0.041 Uiso 1 1 calc R . .
C4 C 0.0181(5) 0.4084(4) 0.2628(3) 0.0345(13) Uani 1 1 d . . .
H4A H -0.0073 0.3388 0.2380 0.041 Uiso 1 1 calc R . .
C5 C 0.0165(4) 0.4232(4) 0.3429(3) 0.0307(12) Uani 1 1 d . . .
H5A H -0.0121 0.3636 0.3730 0.037 Uiso 1 1 calc R . .
C6 C 0.0559(4) 0.5232(4) 0.3796(2) 0.0237(11) Uani 1 1 d . . .
C7 C 0.1677(4) 0.4913(4) 0.5125(2) 0.0314(13) Uani 1 1 d . . .
H7A H 0.1671 0.4106 0.5024 0.047 Uiso 1 1 calc R . .
H7B H 0.1637 0.5047 0.5685 0.047 Uiso 1 1 calc R . .
H7C H 0.2504 0.5240 0.4992 0.047 Uiso 1 1 calc R . .
C8 C -0.0782(4) 0.4940(4) 0.4839(3) 0.0293(12) Uani 1 1 d . . .
H8A H -0.0764 0.4127 0.4771 0.044 Uiso 1 1 calc R . .
H8B H -0.1567 0.5252 0.4494 0.044 Uiso 1 1 calc R . .
H8C H -0.0838 0.5116 0.5392 0.044 Uiso 1 1 calc R . .
C9 C 0.1175(5) 0.8144(4) 0.3304(3) 0.0270(12) Uani 1 1 d . . .
C10 C 0.2054(5) 0.8596(4) 0.2840(3) 0.0330(12) Uani 1 1 d . . .
H10A H 0.2910 0.8265 0.2835 0.040 Uiso 1 1 calc R . .
C11 C 0.1667(5) 0.9537(4) 0.2384(3) 0.0349(13) Uani 1 1 d . . .
H11A H 0.2272 0.9862 0.2076 0.042 Uiso 1 1 calc R . .
C12 C 0.0420(6) 1.0000(5) 0.2374(3) 0.0413(13) Uani 1 1 d . . .
H12A H 0.0148 1.0625 0.2044 0.050 Uiso 1 1 calc R . .
C13 C -0.0451(5) 0.9552(4) 0.2849(3) 0.0345(13) Uani 1 1 d . . .
H13A H -0.1312 0.9879 0.2846 0.041 Uiso 1 1 calc R . .
C14 C -0.0068(4) 0.8635(4) 0.3323(3) 0.0260(11) Uani 1 1 d . . .
C15 C -0.1936(4) 0.7371(4) 0.3373(3) 0.0359(13) Uani 1 1 d . . .
H15A H -0.2498 0.7797 0.2955 0.054 Uiso 1 1 calc R . .
H15B H -0.2505 0.7035 0.3723 0.054 Uiso 1 1 calc R . .
H15C H -0.1460 0.6780 0.3133 0.054 Uiso 1 1 calc R . .
C16 C -0.1704(5) 0.9029(4) 0.4203(3) 0.0415(14) Uani 1 1 d . . .
H16A H -0.2285 0.9433 0.3781 0.062 Uiso 1 1 calc R . .
H16B H -0.1070 0.9554 0.4505 0.062 Uiso 1 1 calc R . .
H16C H -0.2257 0.8681 0.4557 0.062 Uiso 1 1 calc R . .
C17 C 0.2921(4) 0.7027(4) 0.4140(2) 0.0250(11) Uani 1 1 d . . .
C18 C 0.3864(4) 0.6470(4) 0.3762(3) 0.0316(12) Uani 1 1 d . . .
H18A H 0.3602 0.6211 0.3234 0.038 Uiso 1 1 calc R . .
C19 C 0.5154(4) 0.6293(4) 0.4134(3) 0.0401(14) Uani 1 1 d . . .
H19A H 0.5769 0.5894 0.3872 0.048 Uiso 1 1 calc R . .
C20 C 0.5558(5) 0.6689(4) 0.4883(4) 0.0500(15) Uani 1 1 d . . .
H20A H 0.6459 0.6574 0.5137 0.060 Uiso 1 1 calc R . .
C21 C 0.4660(5) 0.7260(4) 0.5277(3) 0.0444(13) Uani 1 1 d . . .
H21A H 0.4949 0.7540 0.5796 0.053 Uiso 1 1 calc R . .
C22 C 0.3335(4) 0.7421(4) 0.4907(3) 0.0290(12) Uani 1 1 d . . .
C23 C 0.2601(5) 0.7683(4) 0.6200(2) 0.0387(14) Uani 1 1 d . . .
H23A H 0.3482 0.7994 0.6422 0.058 Uiso 1 1 calc R . .
H23B H 0.2603 0.6874 0.6295 0.058 Uiso 1 1 calc R . .
H23C H 0.1903 0.8036 0.6454 0.058 Uiso 1 1 calc R . .
C24 C 0.2217(5) 0.9146(4) 0.5231(3) 0.0406(14) Uani 1 1 d . . .
H24A H 0.3073 0.9492 0.5462 0.061 Uiso 1 1 calc R . .
H24B H 0.1496 0.9430 0.5499 0.061 Uiso 1 1 calc R . .
H24C H 0.2014 0.9330 0.4666 0.061 Uiso 1 1 calc R . .
C1S C 0.7642(4) 0.2198(4) 0.5415(3) 0.0279(11) Uani 1 1 d . . .
C2S C 0.8875(4) 0.2158(4) 0.5938(3) 0.0346(12) Uani 1 1 d . . .
H2SA H 0.8865 0.2241 0.6489 0.042 Uiso 1 1 calc R . .
C3S C 1.0100(5) 0.2006(4) 0.5685(3) 0.0440(14) Uani 1 1 d . . .
H3SA H 1.0906 0.1998 0.6060 0.053 Uiso 1 1 calc R . .
C4S C 1.0156(6) 0.1866(4) 0.4893(4) 0.0412(14) Uani 1 1 d . . .
H4SA H 1.0995 0.1757 0.4718 0.049 Uiso 1 1 calc R . .
C5S C 0.8982(5) 0.1887(4) 0.4363(3) 0.0402(14) Uani 1 1 d . . .
H5SA H 0.9010 0.1783 0.3815 0.048 Uiso 1 1 calc R . .
C6S C 0.7744(5) 0.2058(4) 0.4613(3) 0.0368(13) Uani 1 1 d . . .
H6SA H 0.6948 0.2081 0.4229 0.044 Uiso 1 1 calc R . .
C7S C 0.4984(4) 0.2218(4) 0.4951(3) 0.0325(12) Uani 1 1 d . . .
C8S C 0.4571(5) 0.3188(5) 0.4509(3) 0.0422(14) Uani 1 1 d . . .
H8SA H 0.4950 0.3885 0.4696 0.051 Uiso 1 1 calc R . .
C9S C 0.3649(5) 0.3178(5) 0.3824(3) 0.0458(15) Uani 1 1 d . . .
H9SA H 0.3398 0.3857 0.3551 0.055 Uiso 1 1 calc R . .
C10S C 0.3080(5) 0.2164(5) 0.3529(3) 0.0457(14) Uani 1 1 d . . .
H10B H 0.2442 0.2141 0.3055 0.055 Uiso 1 1 calc R . .
C11S C 0.3468(5) 0.1205(5) 0.3943(3) 0.0409(14) Uani 1 1 d . . .
H11B H 0.3091 0.0510 0.3749 0.049 Uiso 1 1 calc R . .
C12S C 0.4390(5) 0.1225(4) 0.4631(3) 0.0367(13) Uani 1 1 d . . .
H12B H 0.4631 0.0540 0.4899 0.044 Uiso 1 1 calc R . .
C13S C 0.5986(5) 0.3426(4) 0.6218(3) 0.0285(12) Uani 1 1 d . . .
C14S C 0.6970(4) 0.4198(4) 0.6494(3) 0.0340(13) Uani 1 1 d . . .
H14A H 0.7858 0.4062 0.6397 0.041 Uiso 1 1 calc R . .
C15S C 0.6742(5) 0.5161(5) 0.6906(3) 0.0464(15) Uani 1 1 d . . .
H15D H 0.7459 0.5669 0.7072 0.056 Uiso 1 1 calc R . .
C16S C 0.5463(5) 0.5380(4) 0.7076(3) 0.0417(14) Uani 1 1 d . . .
H16D H 0.5300 0.6021 0.7375 0.050 Uiso 1 1 calc R . .
C17S C 0.4452(5) 0.4657(4) 0.6806(3) 0.0337(12) Uani 1 1 d . . .
H17A H 0.3568 0.4804 0.6906 0.040 Uiso 1 1 calc R . .
C18S C 0.4691(5) 0.3706(4) 0.6384(3) 0.0317(12) Uani 1 1 d . . .
H18B H 0.3958 0.3223 0.6200 0.038 Uiso 1 1 calc R . .
C19S C 0.6084(5) 0.1167(4) 0.6301(3) 0.0286(12) Uani 1 1 d . . .
C20S C 0.6684(5) 0.0137(4) 0.6164(3) 0.0346(13) Uani 1 1 d . . .
H20B H 0.7161 0.0090 0.5729 0.042 Uiso 1 1 calc R . .
C21S C 0.6626(5) -0.0809(4) 0.6620(3) 0.0385(14) Uani 1 1 d . . .
H21B H 0.7039 -0.1482 0.6488 0.046 Uiso 1 1 calc R . .
C22S C 0.5958(5) -0.0776(4) 0.7278(3) 0.0367(13) Uani 1 1 d . . .
H22A H 0.5918 -0.1416 0.7603 0.044 Uiso 1 1 calc R . .
C23S C 0.5361(5) 0.0218(5) 0.7437(3) 0.0382(15) Uani 1 1 d . . .
H23D H 0.4897 0.0265 0.7877 0.046 Uiso 1 1 calc R . .
C24S C 0.5428(4) 0.1155(4) 0.6962(3) 0.0314(12) Uani 1 1 d . . .
H24D H 0.5005 0.1823 0.7094 0.038 Uiso 1 1 calc R . .
Cl1 Cl -0.07881(11) 0.74436(12) 0.58268(7) 0.0344(3) Uani 1 1 d . . .
Fe1 Fe 0.03673(5) 0.72410(5) 0.47895(4) 0.02448(17) Uani 1 1 d . . .
N1 N 0.1525(3) 0.7133(3) 0.3778(2) 0.0232(9) Uani 1 1 d . . .
N2 N 0.2319(3) 0.7901(3) 0.5329(2) 0.0279(9) Uani 1 1 d . . .
N3 N 0.0481(4) 0.5441(3) 0.46250(19) 0.0245(9) Uani 1 1 d . . .
N4 N -0.0933(4) 0.8138(3) 0.3843(2) 0.0278(10) 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'
B B 0.0013 0.0007 '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
C13S B1S C7S 109.0(4) . . ?
C13S B1S C1S 114.0(4) . . ?
C7S B1S C1S 107.7(4) . . ?
C13S B1S C19S 110.5(4) . . ?
C7S B1S C19S 109.3(4) . . ?
C1S B1S C19S 106.2(4) . . ?
C2 C1 C6 118.4(4) . . ?
C2 C1 N1 123.4(4) . . ?
C6 C1 N1 118.1(4) . . ?
C1 C2 C3 121.5(5) . . ?
C1 C2 H2A 119.2 . . ?
C3 C2 H2A 119.2 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C1 119.7(4) . . ?
C5 C6 N3 122.4(4) . . ?
C1 C6 N3 117.9(4) . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 120.6(4) . . ?
C14 C9 N1 118.2(4) . . ?
C10 C9 N1 121.2(4) . . ?
C11 C10 C9 119.3(5) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C9 119.3(4) . . ?
C13 C14 N4 122.8(4) . . ?
C9 C14 N4 117.9(4) . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 118.3(4) . . ?
C22 C17 N1 119.7(4) . . ?
C18 C17 N1 121.9(4) . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18A 119.3 . . ?
C17 C18 H18A 119.3 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 120.4(5) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C20 C21 C22 119.8(5) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C17 C22 C21 120.0(5) . . ?
C17 C22 N2 118.2(4) . . ?
C21 C22 N2 121.6(4) . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6S C1S C2S 114.9(4) . . ?
C6S C1S B1S 122.5(4) . . ?
C2S C1S B1S 122.3(4) . . ?
C3S C2S C1S 123.0(5) . . ?
C3S C2S H2SA 118.5 . . ?
C1S C2S H2SA 118.5 . . ?
C4S C3S C2S 120.3(5) . . ?
C4S C3S H3SA 119.8 . . ?
C2S C3S H3SA 119.8 . . ?
C5S C4S C3S 118.8(5) . . ?
C5S C4S H4SA 120.6 . . ?
C3S C4S H4SA 120.6 . . ?
C4S C5S C6S 121.1(5) . . ?
C4S C5S H5SA 119.4 . . ?
C6S C5S H5SA 119.4 . . ?
C5S C6S C1S 121.8(5) . . ?
C5S C6S H6SA 119.1 . . ?
C1S C6S H6SA 119.1 . . ?
C12S C7S C8S 114.7(4) . . ?
C12S C7S B1S 124.6(5) . . ?
C8S C7S B1S 120.5(4) . . ?
C9S C8S C7S 123.4(5) . . ?
C9S C8S H8SA 118.3 . . ?
C7S C8S H8SA 118.3 . . ?
C8S C9S C10S 119.7(5) . . ?
C8S C9S H9SA 120.2 . . ?
C10S C9S H9SA 120.2 . . ?
C11S C10S C9S 118.2(5) . . ?
C11S C10S H10B 120.9 . . ?
C9S C10S H10B 120.9 . . ?
C10S C11S C12S 121.6(5) . . ?
C10S C11S H11B 119.2 . . ?
C12S C11S H11B 119.2 . . ?
C11S C12S C7S 122.3(5) . . ?
C11S C12S H12B 118.8 . . ?
C7S C12S H12B 118.8 . . ?
C14S C13S C18S 113.9(4) . . ?
C14S C13S B1S 126.8(4) . . ?
C18S C13S B1S 119.3(4) . . ?
C13S C14S C15S 124.1(5) . . ?
C13S C14S H14A 117.9 . . ?
C15S C14S H14A 117.9 . . ?
C14S C15S C16S 119.8(5) . . ?
C14S C15S H15D 120.1 . . ?
C16S C15S H15D 120.1 . . ?
C17S C16S C15S 118.5(5) . . ?
C17S C16S H16D 120.8 . . ?
C15S C16S H16D 120.8 . . ?
C16S C17S C18S 121.0(5) . . ?
C16S C17S H17A 119.5 . . ?
C18S C17S H17A 119.5 . . ?
C17S C18S C13S 122.6(4) . . ?
C17S C18S H18B 118.7 . . ?
C13S C18S H18B 118.7 . . ?
C24S C19S C20S 113.4(5) . . ?
C24S C19S B1S 124.0(5) . . ?
C20S C19S B1S 122.6(5) . . ?
C21S C20S C19S 124.3(5) . . ?
C21S C20S H20B 117.8 . . ?
C19S C20S H20B 117.8 . . ?
C20S C21S C22S 120.0(5) . . ?
C20S C21S H21B 120.0 . . ?
C22S C21S H21B 120.0 . . ?
C23S C22S C21S 117.6(5) . . ?
C23S C22S H22A 121.2 . . ?
C21S C22S H22A 121.2 . . ?
C22S C23S C24S 121.0(5) . . ?
C22S C23S H23D 119.5 . . ?
C24S C23S H23D 119.5 . . ?
C23S C24S C19S 123.6(5) . . ?
C23S C24S H24D 118.2 . . ?
C19S C24S H24D 118.2 . . ?
N3 Fe1 N2 110.49(15) . . ?
N3 Fe1 N4 115.23(14) . . ?
N2 Fe1 N4 121.72(15) . . ?
N3 Fe1 N1 78.37(13) . . ?
N2 Fe1 N1 78.60(15) . . ?
N4 Fe1 N1 77.31(15) . . ?
N3 Fe1 Cl1 104.43(10) . . ?
N2 Fe1 Cl1 99.76(12) . . ?
N4 Fe1 Cl1 101.76(13) . . ?
N1 Fe1 Cl1 177.15(11) . . ?
C17 N1 C9 116.0(4) . . ?
C17 N1 C1 111.5(4) . . ?
C9 N1 C1 112.5(3) . . ?
C17 N1 Fe1 105.4(3) . . ?
C9 N1 Fe1 105.7(3) . . ?
C1 N1 Fe1 104.5(3) . . ?
C22 N2 C23 112.9(3) . . ?
C22 N2 C24 112.0(4) . . ?
C23 N2 C24 106.5(4) . . ?
C22 N2 Fe1 107.6(3) . . ?
C23 N2 Fe1 111.9(3) . . ?
C24 N2 Fe1 105.7(3) . . ?
C6 N3 C7 108.6(3) . . ?
C6 N3 C8 110.5(3) . . ?
C7 N3 C8 109.0(3) . . ?
C6 N3 Fe1 107.9(3) . . ?
C7 N3 Fe1 113.4(3) . . ?
C8 N3 Fe1 107.3(3) . . ?
C14 N4 C15 109.6(3) . . ?
C14 N4 C16 110.8(4) . . ?
C15 N4 C16 107.8(4) . . ?
C14 N4 Fe1 107.8(3) . . ?
C15 N4 Fe1 111.6(3) . . ?
C16 N4 Fe1 109.3(3) . . ?
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
B1S C13S 1.626(7) . ?
B1S C7S 1.647(6) . ?
B1S C1S 1.653(7) . ?
B1S C19S 1.667(7) . ?
C1 C2 1.371(6) . ?
C1 C6 1.417(6) . ?
C1 N1 1.467(5) . ?
C2 C3 1.371(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.391(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.379(6) . ?
C5 H5A 0.9500 . ?
C6 N3 1.455(5) . ?
C7 N3 1.498(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N3 1.503(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.387(6) . ?
C9 C10 1.391(6) . ?
C9 N1 1.466(5) . ?
C10 C11 1.389(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.370(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.394(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.381(6) . ?
C13 H13A 0.9500 . ?
C14 N4 1.468(5) . ?
C15 N4 1.498(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N4 1.507(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.392(6) . ?
C17 C18 1.401(6) . ?
C17 N1 1.447(5) . ?
C18 C19 1.367(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.365(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.390(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.394(6) . ?
C21 H21A 0.9500 . ?
C22 N2 1.462(5) . ?
C23 N2 1.494(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N2 1.500(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C1S C6S 1.403(6) . ?
C1S C2S 1.408(6) . ?
C2S C3S 1.383(6) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.375(7) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.369(7) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.397(7) . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S C12S 1.400(6) . ?
C7S C8S 1.410(6) . ?
C8S C9S 1.373(6) . ?
C8S H8SA 0.9500 . ?
C9S C10S 1.400(7) . ?
C9S H9SA 0.9500 . ?
C10S C11S 1.370(7) . ?
C10S H10B 0.9500 . ?
C11S C12S 1.377(6) . ?
C11S H11B 0.9500 . ?
C12S H12B 0.9500 . ?
C13S C14S 1.380(6) . ?
C13S C18S 1.419(6) . ?
C14S C15S 1.389(6) . ?
C14S H14A 0.9500 . ?
C15S C16S 1.390(7) . ?
C15S H15D 0.9500 . ?
C16S C17S 1.359(6) . ?
C16S H16D 0.9500 . ?
C17S C18S 1.389(6) . ?
C17S H17A 0.9500 . ?
C18S H18B 0.9500 . ?
C19S C24S 1.399(6) . ?
C19S C20S 1.408(6) . ?
C20S C21S 1.380(6) . ?
C20S H20B 0.9500 . ?
C21S C22S 1.403(7) . ?
C21S H21B 0.9500 . ?
C22S C23S 1.379(7) . ?
C22S H22A 0.9500 . ?
C23S C24S 1.391(6) . ?
C23S H23D 0.9500 . ?
C24S H24D 0.9500 . ?
Cl1 Fe1 2.287(2) . ?
Fe1 N3 2.177(4) . ?
Fe1 N2 2.179(4) . ?
Fe1 N4 2.190(4) . ?
Fe1 N1 2.241(4) . ?
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
C6 C1 C2 C3 -1.0(7) . . . . ?
N1 C1 C2 C3 178.2(4) . . . . ?
C1 C2 C3 C4 -2.5(7) . . . . ?
C2 C3 C4 C5 3.7(7) . . . . ?
C3 C4 C5 C6 -1.3(7) . . . . ?
C4 C5 C6 C1 -2.1(7) . . . . ?
C4 C5 C6 N3 176.3(4) . . . . ?
C2 C1 C6 C5 3.3(6) . . . . ?
N1 C1 C6 C5 -175.9(4) . . . . ?
C2 C1 C6 N3 -175.3(4) . . . . ?
N1 C1 C6 N3 5.5(6) . . . . ?
C14 C9 C10 C11 -1.0(6) . . . . ?
N1 C9 C10 C11 178.3(4) . . . . ?
C9 C10 C11 C12 -1.7(7) . . . . ?
C10 C11 C12 C13 2.5(8) . . . . ?
C11 C12 C13 C14 -0.7(8) . . . . ?
C12 C13 C14 C9 -1.9(7) . . . . ?
C12 C13 C14 N4 179.1(4) . . . . ?
C10 C9 C14 C13 2.8(7) . . . . ?
N1 C9 C14 C13 -176.5(4) . . . . ?
C10 C9 C14 N4 -178.2(4) . . . . ?
N1 C9 C14 N4 2.5(6) . . . . ?
C22 C17 C18 C19 1.3(7) . . . . ?
N1 C17 C18 C19 -174.5(4) . . . . ?
C17 C18 C19 C20 -1.9(8) . . . . ?
C18 C19 C20 C21 0.9(8) . . . . ?
C19 C20 C21 C22 0.6(8) . . . . ?
C18 C17 C22 C21 0.2(7) . . . . ?
N1 C17 C22 C21 176.1(4) . . . . ?
C18 C17 C22 N2 -174.0(4) . . . . ?
N1 C17 C22 N2 1.9(6) . . . . ?
C20 C21 C22 C17 -1.2(7) . . . . ?
C20 C21 C22 N2 172.9(5) . . . . ?
C13S B1S C1S C6S -122.7(5) . . . . ?
C7S B1S C1S C6S -1.6(6) . . . . ?
C19S B1S C1S C6S 115.4(5) . . . . ?
C13S B1S C1S C2S 63.0(6) . . . . ?
C7S B1S C1S C2S -175.9(4) . . . . ?
C19S B1S C1S C2S -58.9(6) . . . . ?
C6S C1S C2S C3S 0.6(7) . . . . ?
B1S C1S C2S C3S 175.3(5) . . . . ?
C1S C2S C3S C4S -1.0(8) . . . . ?
C2S C3S C4S C5S 0.3(8) . . . . ?
C3S C4S C5S C6S 0.7(7) . . . . ?
C4S C5S C6S C1S -1.1(7) . . . . ?
C2S C1S C6S C5S 0.4(7) . . . . ?
B1S C1S C6S C5S -174.3(4) . . . . ?
C13S B1S C7S C12S -146.3(4) . . . . ?
C1S B1S C7S C12S 89.5(5) . . . . ?
C19S B1S C7S C12S -25.4(6) . . . . ?
C13S B1S C7S C8S 39.4(5) . . . . ?
C1S B1S C7S C8S -84.7(5) . . . . ?
C19S B1S C7S C8S 160.3(4) . . . . ?
C12S C7S C8S C9S 0.7(7) . . . . ?
B1S C7S C8S C9S 175.5(4) . . . . ?
C7S C8S C9S C10S -0.6(8) . . . . ?
C8S C9S C10S C11S 0.1(7) . . . . ?
C9S C10S C11S C12S 0.1(7) . . . . ?
C10S C11S C12S C7S 0.1(7) . . . . ?
C8S C7S C12S C11S -0.4(7) . . . . ?
B1S C7S C12S C11S -175.0(4) . . . . ?
C7S B1S C13S C14S -131.8(5) . . . . ?
C1S B1S C13S C14S -11.5(7) . . . . ?
C19S B1S C13S C14S 108.0(5) . . . . ?
C7S B1S C13S C18S 47.3(5) . . . . ?
C1S B1S C13S C18S 167.6(4) . . . . ?
C19S B1S C13S C18S -72.8(5) . . . . ?
C18S C13S C14S C15S 0.6(7) . . . . ?
B1S C13S C14S C15S 179.8(5) . . . . ?
C13S C14S C15S C16S 1.4(8) . . . . ?
C14S C15S C16S C17S -2.4(8) . . . . ?
C15S C16S C17S C18S 1.5(8) . . . . ?
C16S C17S C18S C13S 0.6(7) . . . . ?
C14S C13S C18S C17S -1.6(7) . . . . ?
B1S C13S C18S C17S 179.1(4) . . . . ?
C13S B1S C19S C24S 23.2(6) . . . . ?
C7S B1S C19S C24S -96.7(5) . . . . ?
C1S B1S C19S C24S 147.4(4) . . . . ?
C13S B1S C19S C20S -155.8(4) . . . . ?
C7S B1S C19S C20S 84.2(5) . . . . ?
C1S B1S C19S C20S -31.7(5) . . . . ?
C24S C19S C20S C21S 1.1(7) . . . . ?
B1S C19S C20S C21S -179.8(4) . . . . ?
C19S C20S C21S C22S -1.3(7) . . . . ?
C20S C21S C22S C23S 0.8(7) . . . . ?
C21S C22S C23S C24S -0.3(7) . . . . ?
C22S C23S C24S C19S 0.2(7) . . . . ?
C20S C19S C24S C23S -0.5(6) . . . . ?
B1S C19S C24S C23S -179.6(4) . . . . ?
C22 C17 N1 C9 92.5(5) . . . . ?
C18 C17 N1 C9 -91.8(5) . . . . ?
C22 C17 N1 C1 -137.0(4) . . . . ?
C18 C17 N1 C1 38.7(5) . . . . ?
C22 C17 N1 Fe1 -24.1(5) . . . . ?
C18 C17 N1 Fe1 151.6(4) . . . . ?
C14 C9 N1 C17 -143.6(4) . . . . ?
C10 C9 N1 C17 37.1(6) . . . . ?
C14 C9 N1 C1 86.3(5) . . . . ?
C10 C9 N1 C1 -93.0(5) . . . . ?
C14 C9 N1 Fe1 -27.2(4) . . . . ?
C10 C9 N1 Fe1 153.5(3) . . . . ?
C2 C1 N1 C17 -94.8(5) . . . . ?
C6 C1 N1 C17 84.4(5) . . . . ?
C2 C1 N1 C9 37.6(6) . . . . ?
C6 C1 N1 C9 -143.3(4) . . . . ?
C2 C1 N1 Fe1 151.8(4) . . . . ?
C6 C1 N1 Fe1 -29.0(4) . . . . ?
N3 Fe1 N1 C17 -87.2(3) . . . . ?
N2 Fe1 N1 C17 26.8(3) . . . . ?
N4 Fe1 N1 C17 153.3(3) . . . . ?
Cl1 Fe1 N1 C17 82(2) . . . . ?
N3 Fe1 N1 C9 149.4(3) . . . . ?
N2 Fe1 N1 C9 -96.6(3) . . . . ?
N4 Fe1 N1 C9 29.9(2) . . . . ?
Cl1 Fe1 N1 C9 -41(2) . . . . ?
N3 Fe1 N1 C1 30.5(2) . . . . ?
N2 Fe1 N1 C1 144.4(3) . . . . ?
N4 Fe1 N1 C1 -89.0(3) . . . . ?
Cl1 Fe1 N1 C1 -160(2) . . . . ?
C17 C22 N2 C23 146.4(4) . . . . ?
C21 C22 N2 C23 -27.7(6) . . . . ?
C17 C22 N2 C24 -93.3(5) . . . . ?
C21 C22 N2 C24 92.5(5) . . . . ?
C17 C22 N2 Fe1 22.4(5) . . . . ?
C21 C22 N2 Fe1 -151.7(4) . . . . ?
N3 Fe1 N2 C22 46.5(3) . . . . ?
N4 Fe1 N2 C22 -93.5(3) . . . . ?
N1 Fe1 N2 C22 -26.3(3) . . . . ?
Cl1 Fe1 N2 C22 156.1(3) . . . . ?
N3 Fe1 N2 C23 -78.1(3) . . . . ?
N4 Fe1 N2 C23 141.9(3) . . . . ?
N1 Fe1 N2 C23 -150.9(3) . . . . ?
Cl1 Fe1 N2 C23 31.5(3) . . . . ?
N3 Fe1 N2 C24 166.4(3) . . . . ?
N4 Fe1 N2 C24 26.4(3) . . . . ?
N1 Fe1 N2 C24 93.5(3) . . . . ?
Cl1 Fe1 N2 C24 -84.1(3) . . . . ?
C5 C6 N3 C7 80.5(5) . . . . ?
C1 C6 N3 C7 -101.0(4) . . . . ?
C5 C6 N3 C8 -39.1(5) . . . . ?
C1 C6 N3 C8 139.4(4) . . . . ?
C5 C6 N3 Fe1 -156.1(3) . . . . ?
C1 C6 N3 Fe1 22.4(4) . . . . ?
N2 Fe1 N3 C6 -101.7(3) . . . . ?
N4 Fe1 N3 C6 41.1(3) . . . . ?
N1 Fe1 N3 C6 -28.7(3) . . . . ?
Cl1 Fe1 N3 C6 151.9(2) . . . . ?
N2 Fe1 N3 C7 18.7(3) . . . . ?
N4 Fe1 N3 C7 161.5(3) . . . . ?
N1 Fe1 N3 C7 91.7(3) . . . . ?
Cl1 Fe1 N3 C7 -87.7(3) . . . . ?
N2 Fe1 N3 C8 139.2(3) . . . . ?
N4 Fe1 N3 C8 -78.0(3) . . . . ?
N1 Fe1 N3 C8 -147.8(3) . . . . ?
Cl1 Fe1 N3 C8 32.7(3) . . . . ?
C13 C14 N4 C15 81.9(5) . . . . ?
C9 C14 N4 C15 -97.1(4) . . . . ?
C13 C14 N4 C16 -37.0(6) . . . . ?
C9 C14 N4 C16 144.0(4) . . . . ?
C13 C14 N4 Fe1 -156.5(4) . . . . ?
C9 C14 N4 Fe1 24.5(5) . . . . ?
N3 Fe1 N4 C14 -99.6(3) . . . . ?
N2 Fe1 N4 C14 38.7(3) . . . . ?
N1 Fe1 N4 C14 -29.1(3) . . . . ?
Cl1 Fe1 N4 C14 148.1(3) . . . . ?
N3 Fe1 N4 C15 20.8(3) . . . . ?
N2 Fe1 N4 C15 159.1(3) . . . . ?
N1 Fe1 N4 C15 91.3(3) . . . . ?
Cl1 Fe1 N4 C15 -91.5(3) . . . . ?
N3 Fe1 N4 C16 139.9(3) . . . . ?
N2 Fe1 N4 C16 -81.8(3) . . . . ?
N1 Fe1 N4 C16 -149.7(3) . . . . ?
Cl1 Fe1 N4 C16 27.6(3) . . . . ?
