#------------------------------------------------------------------------------
#$Date: 2017-07-25 02:31:55 +0300 (Tue, 25 Jul 2017) $
#$Revision: 198952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/59/4345936.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_4345936
loop_
_publ_author_name
'Reger, Daniel L.'
'Pascui, Andrea E.'
'Foley, Elizabeth A.'
'Smith, Mark D.'
'Jezierska, Julia'
'Wojciechowska, Agnieszka'
'Stoian, Sebastian A.'
'Ozarowski, Andrew'
_publ_section_title
;
 Dinuclear Metallacycles with Single M-X-M Bridges (X = Cl(-), Br(-); M =
 Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II)): Strong Antiferromagnetic
 Superexchange Interactions.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02933
_journal_year                    2017
_chemical_formula_moiety         'C56 H68 Cl Fe2 N16, 3(Cl O4)'
_chemical_formula_sum            'C56 H68 Cl4 Fe2 N16 O12'
_chemical_formula_weight         1410.76
_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                117.6890(10)
_cell_angle_beta                 100.0910(10)
_cell_angle_gamma                104.9910(10)
_cell_formula_units_Z            1
_cell_length_a                   11.5470(7)
_cell_length_b                   12.7713(8)
_cell_length_c                   13.6555(8)
_cell_measurement_reflns_used    4335
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.848
_cell_measurement_theta_min      2.154
_cell_volume                     1616.49(17)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21192
_diffrn_reflns_theta_full        24.29
_diffrn_reflns_theta_max         24.29
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            'golden brown'
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5256
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0813P)²+1.2551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                3913
_reflns_number_total             5256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02933_si_001.cif
_cod_data_source_block           1_pa91brts_296K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4345936
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.64641(5) 0.70474(5) 0.56017(5) 0.0471(2) Uani 1 1 d . . .
Cl1 Cl 0.5145(18) 0.492(2) 0.498(2) 0.059(2) Uani 0.50 1 d P . .
C1 C 0.6324(4) 0.6030(4) 0.2847(3) 0.0524(10) Uani 1 1 d . . .
H1 H 0.6333 0.5928 0.2092 0.063 Uiso 1 1 calc R . .
C2 C 0.3177(4) 0.1691(4) 0.1587(3) 0.0520(10) Uani 1 1 d . . .
H2 H 0.2926 0.1215 0.0726 0.062 Uiso 1 1 calc R . .
C3 C 0.6058(4) 0.4713(4) 0.2663(3) 0.0470(9) Uani 1 1 d . . .
C4 C 0.7044(4) 0.4299(4) 0.2780(3) 0.0538(10) Uani 1 1 d . . .
H4 H 0.7882 0.4849 0.3012 0.065 Uiso 1 1 calc R . .
C5 C 0.6787(4) 0.3084(4) 0.2554(4) 0.0560(11) Uani 1 1 d . . .
H5 H 0.7454 0.2818 0.2639 0.067 Uiso 1 1 calc R . .
C6 C 0.5538(4) 0.2244(4) 0.2198(3) 0.0533(10) Uani 1 1 d . . .
H6 H 0.5373 0.1421 0.2047 0.064 Uiso 1 1 calc R . .
C7 C 0.4552(4) 0.2636(4) 0.2071(3) 0.0466(9) Uani 1 1 d . . .
C8 C 0.4817(4) 0.3870(4) 0.2296(3) 0.0475(9) Uani 1 1 d . . .
H8 H 0.4148 0.4132 0.2197 0.057 Uiso 1 1 calc R . .
C11 C 0.8618(5) 0.7483(5) 0.3487(4) 0.0654(12) Uani 1 1 d . . .
C12 C 0.9576(5) 0.8271(5) 0.4546(5) 0.0738(14) Uani 1 1 d . . .
H12 H 1.0408 0.8754 0.4678 0.089 Uiso 1 1 calc R . .
C13 C 0.9100(4) 0.8231(5) 0.5397(4) 0.0676(12) Uani 1 1 d . . .
C14 C 0.8595(6) 0.7137(6) 0.2277(5) 0.0888(17) Uani 1 1 d . . .
H14A H 0.8314 0.6223 0.1774 0.133 Uiso 1 1 calc R . .
H14B H 0.9437 0.7546 0.2309 0.133 Uiso 1 1 calc R . .
H14C H 0.8018 0.7422 0.1968 0.133 Uiso 1 1 calc R . .
C15 C 0.9777(5) 0.8994(6) 0.6697(4) 0.0910(17) Uani 1 1 d . . .
H15A H 0.9196 0.9243 0.7093 0.137 Uiso 1 1 calc R . .
H15B H 1.0481 0.9749 0.6914 0.137 Uiso 1 1 calc R . .
H15C H 1.0091 0.8483 0.6922 0.137 Uiso 1 1 calc R . .
C21 C 0.4302(5) 0.6347(4) 0.2311(4) 0.0610(11) Uani 1 1 d . . .
C22 C 0.3526(5) 0.6733(5) 0.2906(4) 0.0661(12) Uani 1 1 d . . .
H22 H 0.2751 0.6750 0.2599 0.079 Uiso 1 1 calc R . .
C23 C 0.4091(4) 0.7096(4) 0.4053(4) 0.0571(11) Uani 1 1 d . . .
C24 C 0.4149(6) 0.5813(6) 0.1038(4) 0.0918(18) Uani 1 1 d . . .
H24A H 0.4352 0.5065 0.0736 0.138 Uiso 1 1 calc R . .
H24B H 0.4715 0.6449 0.0963 0.138 Uiso 1 1 calc R . .
H24C H 0.3283 0.5585 0.0599 0.138 Uiso 1 1 calc R . .
C25 C 0.3652(5) 0.7650(6) 0.5073(4) 0.0795(15) Uani 1 1 d . . .
H25A H 0.3779 0.7266 0.5521 0.119 Uiso 1 1 calc R . .
H25B H 0.2760 0.7479 0.4791 0.119 Uiso 1 1 calc R . .
H25C H 0.4132 0.8561 0.5563 0.119 Uiso 1 1 calc R . .
C31 C 0.2620(4) -0.0544(4) 0.1196(4) 0.0653(12) Uani 1 1 d . . .
C32 C 0.2545(5) -0.1028(5) 0.1878(5) 0.0737(14) Uani 1 1 d . . .
H32 H 0.2281 -0.1893 0.1623 0.088 Uiso 1 1 calc R . .
C33 C 0.2930(5) -0.0010(4) 0.3033(4) 0.0649(12) Uani 1 1 d . . .
C34 C 0.2384(6) -0.1206(5) -0.0095(5) 0.100(2) Uani 1 1 d . . .
H34A H 0.2071 -0.2117 -0.0439 0.150 Uiso 1 1 calc R . .
H34B H 0.3167 -0.0927 -0.0223 0.150 Uiso 1 1 calc R . .
H34C H 0.1762 -0.0999 -0.0455 0.150 Uiso 1 1 calc R . .
C35 C 0.3020(6) -0.0070(5) 0.4105(5) 0.0885(17) Uani 1 1 d . . .
H35A H 0.3812 -0.0134 0.4369 0.133 Uiso 1 1 calc R . .
H35B H 0.2320 -0.0808 0.3922 0.133 Uiso 1 1 calc R . .
H35C H 0.2988 0.0694 0.4716 0.133 Uiso 1 1 calc R . .
C41 C 0.1462(4) 0.2467(5) 0.1177(4) 0.0699(13) Uani 1 1 d . . .
C42 C 0.0992(5) 0.3290(5) 0.1884(4) 0.0748(14) Uani 1 1 d . . .
H42 H 0.0401 0.3580 0.1653 0.090 Uiso 1 1 calc R . .
C43 C 0.1578(4) 0.3606(4) 0.3020(4) 0.0604(11) Uani 1 1 d . . .
C44 C 0.1143(6) 0.1761(8) -0.0135(4) 0.114(2) Uani 1 1 d . . .
H44A H 0.1855 0.2113 -0.0315 0.171 Uiso 1 1 calc R . .
H44B H 0.0408 0.1851 -0.0488 0.171 Uiso 1 1 calc R . .
H44C H 0.0960 0.0868 -0.0442 0.171 Uiso 1 1 calc R . .
C45 C 0.1353(6) 0.4442(6) 0.4115(5) 0.0899(17) Uani 1 1 d . . .
H45A H 0.0689 0.3924 0.4226 0.135 Uiso 1 1 calc R . .
H45B H 0.1100 0.5068 0.4040 0.135 Uiso 1 1 calc R . .
H45C H 0.2125 0.4871 0.4780 0.135 Uiso 1 1 calc R . .
N11 N 0.7868(3) 0.7416(3) 0.4883(3) 0.0571(9) Uani 1 1 d . . .
N12 N 0.7582(3) 0.6982(3) 0.3704(3) 0.0524(8) Uani 1 1 d . . .
N21 N 0.5197(3) 0.6933(3) 0.4181(3) 0.0514(8) Uani 1 1 d . . .
N22 N 0.5328(3) 0.6492(3) 0.3098(3) 0.0506(8) Uani 1 1 d . . .
N31 N 0.3238(3) 0.1100(3) 0.3064(3) 0.0567(9) Uani 1 1 d . . .
N32 N 0.3022(3) 0.0747(3) 0.1914(3) 0.0557(9) Uani 1 1 d . . .
N41 N 0.2381(3) 0.3034(3) 0.3033(3) 0.0508(8) Uani 1 1 d . . .
N42 N 0.2289(3) 0.2316(3) 0.1883(3) 0.0529(8) Uani 1 1 d . . .
Cl1A Cl 0.009(2) 0.508(2) 0.019(2) 0.110(3) Uani 0.25 1 d PD A -1
O11A O -0.1091(16) 0.494(3) -0.0334(17) 0.122(4) Uiso 0.25 1 d PD A -1
O12A O 0.1104(18) 0.5744(18) 0.0021(19) 0.122(4) Uiso 0.25 1 d PD A -1
O13A O 0.020(3) 0.3922(15) -0.0111(19) 0.122(4) Uiso 0.25 1 d PD A -1
O14A O 0.0377(19) 0.5739(18) 0.1417(13) 0.122(4) Uiso 0.25 1 d PD A -1
Cl1B Cl -0.012(2) 0.481(2) 0.0062(19) 0.110(3) Uani 0.25 1 d PD B -2
O11B O 0.0406(19) 0.6109(15) 0.0650(18) 0.105(3) Uiso 0.25 1 d PD B -2
O12B O -0.0881(16) 0.4447(17) 0.0638(16) 0.105(3) Uiso 0.25 1 d PD B -2
O13B O -0.0774(16) 0.414(2) -0.1114(13) 0.105(3) Uiso 0.25 1 d PD B -2
O14B O 0.0830(17) 0.432(2) 0.0136(17) 0.105(3) Uiso 0.25 1 d PD B -2
Cl2A Cl 0.6537(17) 0.9424(17) 0.2117(16) 0.0975(19) Uani 0.338(4) 1 d PD C 1
O21A O 0.5384(10) 0.9426(12) 0.2208(13) 0.076(3) Uiso 0.338(4) 1 d PD C 1
O22A O 0.7172(17) 0.9291(19) 0.3001(15) 0.124(7) Uiso 0.338(4) 1 d PD C 1
O23A O 0.7273(12) 1.0646(12) 0.2389(13) 0.091(4) Uiso 0.338(4) 1 d PD C 1
O24A O 0.6677(17) 0.8621(17) 0.1104(12) 0.135(6) Uiso 0.338(4) 1 d PD C 1
Cl2B Cl 0.6309(13) 0.9047(12) 0.1731(12) 0.0975(19) Uani 0.422(9) 1 d PD D 2
O21B O 0.7109(9) 0.9946(11) 0.1590(11) 0.103(4) Uiso 0.422(9) 1 d PD D 2
O22B O 0.5130(11) 0.9060(13) 0.1543(14) 0.138(5) Uiso 0.422(9) 1 d PD D 2
O23B O 0.6178(13) 0.7848(12) 0.0821(11) 0.135(5) Uiso 0.422(9) 1 d PD D 2
O24B O 0.679(2) 0.902(2) 0.2710(14) 0.173(10) Uiso 0.422(9) 1 d PD D 2
Cl2C Cl 0.645(2) 0.939(2) 0.2046(18) 0.0975(19) Uani 0.240(9) 1 d PD E 3
O21C O 0.704(2) 0.858(2) 0.204(2) 0.138(6) Uiso 0.240(9) 1 d PD E 3
O22C O 0.593(2) 0.907(2) 0.0913(15) 0.138(6) Uiso 0.240(9) 1 d PD E 3
O23C O 0.547(2) 0.916(2) 0.247(2) 0.138(6) Uiso 0.240(9) 1 d PD E 3
O24C O 0.725(2) 1.0663(17) 0.2816(19) 0.138(6) Uiso 0.240(9) 1 d PD E 3
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'
O O 0.0106 0.0060 '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
N31 Fe1 N11 102.21(14) 2_666 .
N31 Fe1 N21 98.17(13) 2_666 .
N11 Fe1 N21 85.41(13) . .
N31 Fe1 N41 86.15(13) 2_666 2_666
N11 Fe1 N41 97.51(13) . 2_666
N21 Fe1 N41 174.19(13) . 2_666
N31 Fe1 Cl1 127.6(4) 2_666 2_666
N11 Fe1 Cl1 130.1(5) . 2_666
N21 Fe1 Cl1 84.9(5) . 2_666
N41 Fe1 Cl1 89.4(5) 2_666 2_666
N31 Fe1 Cl1 135.4(5) 2_666 .
N11 Fe1 Cl1 122.1(4) . .
N21 Fe1 Cl1 90.6(5) . .
N41 Fe1 Cl1 83.6(5) 2_666 .
Cl1 Fe1 Cl1 10.5(6) 2_666 .
N31 Fe1 Fe1 131.60(10) 2_666 2_666
N11 Fe1 Fe1 126.19(10) . 2_666
N21 Fe1 Fe1 87.74(9) . 2_666
N41 Fe1 Fe1 86.48(9) 2_666 2_666
Cl1 Fe1 Fe1 5.3(3) 2_666 2_666
Cl1 Fe1 Fe1 5.3(3) . 2_666
Cl1 Cl1 Fe1 87(6) 2_666 2_666
Cl1 Cl1 Fe1 82(6) 2_666 .
Fe1 Cl1 Fe1 169.5(6) 2_666 .
N22 C1 N12 111.7(3) . .
N22 C1 C3 113.5(3) . .
N12 C1 C3 113.3(3) . .
N22 C1 H1 105.8 . .
N12 C1 H1 105.8 . .
C3 C1 H1 105.8 . .
N32 C2 N42 110.2(3) . .
N32 C2 C7 113.4(3) . .
N42 C2 C7 113.2(3) . .
N32 C2 H2 106.5 . .
N42 C2 H2 106.5 . .
C7 C2 H2 106.5 . .
C8 C3 C4 118.8(4) . .
C8 C3 C1 120.4(4) . .
C4 C3 C1 120.7(4) . .
C5 C4 C3 120.3(4) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 120.8(4) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C7 C6 C5 119.7(4) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 C8 119.4(4) . .
C6 C7 C2 120.0(4) . .
C8 C7 C2 120.4(4) . .
C3 C8 C7 121.1(4) . .
C3 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
N12 C11 C12 106.1(4) . .
N12 C11 C14 122.7(5) . .
C12 C11 C14 131.2(5) . .
C11 C12 C13 108.1(4) . .
C11 C12 H12 126.0 . .
C13 C12 H12 125.9 . .
N11 C13 C12 109.5(4) . .
N11 C13 C15 122.8(4) . .
C12 C13 C15 127.6(5) . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C22 C21 N22 106.5(4) . .
C22 C21 C24 130.7(4) . .
N22 C21 C24 122.8(4) . .
C21 C22 C23 107.5(4) . .
C21 C22 H22 126.2 . .
C23 C22 H22 126.2 . .
N21 C23 C22 110.1(4) . .
N21 C23 C25 121.1(4) . .
C22 C23 C25 128.7(4) . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C32 C31 N32 106.9(4) . .
C32 C31 C34 129.9(5) . .
N32 C31 C34 123.2(5) . .
C31 C32 C33 107.8(4) . .
C31 C32 H32 126.1 . .
C33 C32 H32 126.1 . .
N31 C33 C32 109.3(4) . .
N31 C33 C35 123.1(4) . .
C32 C33 C35 127.5(5) . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N42 C41 C42 106.7(4) . .
N42 C41 C44 122.7(5) . .
C42 C41 C44 130.5(5) . .
C41 C42 C43 105.9(4) . .
C41 C42 H42 127.1 . .
C43 C42 H42 127.1 . .
N41 C43 C42 111.0(4) . .
N41 C43 C45 121.9(4) . .
C42 C43 C45 127.1(4) . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C13 N11 N12 105.1(3) . .
C13 N11 Fe1 131.4(3) . .
N12 N11 Fe1 122.6(2) . .
C11 N12 N11 111.3(3) . .
C11 N12 C1 127.5(4) . .
N11 N12 C1 121.0(3) . .
C23 N21 N22 105.0(3) . .
C23 N21 Fe1 131.7(3) . .
N22 N21 Fe1 122.9(2) . .
C21 N22 N21 110.9(3) . .
C21 N22 C1 127.3(3) . .
N21 N22 C1 120.8(3) . .
C33 N31 N32 105.1(3) . .
C33 N31 Fe1 130.8(3) . 2_666
N32 N31 Fe1 122.4(3) . 2_666
C31 N32 N31 110.8(4) . .
C31 N32 C2 128.0(4) . .
N31 N32 C2 121.1(3) . .
C43 N41 N42 105.2(3) . .
C43 N41 Fe1 133.1(3) . 2_666
N42 N41 Fe1 121.5(2) . 2_666
C41 N42 N41 111.1(4) . .
C41 N42 C2 127.9(3) . .
N41 N42 C2 120.1(3) . .
O11A Cl1A O12A 118.1(17) . .
O11A Cl1A O13A 113.7(17) . .
O12A Cl1A O13A 105.1(16) . .
O11A Cl1A O14A 109.1(16) . .
O12A Cl1A O14A 105.3(15) . .
O13A Cl1A O14A 104.5(16) . .
O11B Cl1B O13B 118.3(17) . .
O11B Cl1B O14B 110.7(17) . .
O13B Cl1B O14B 103.4(15) . .
O11B Cl1B O12B 108.8(16) . .
O13B Cl1B O12B 110.3(16) . .
O14B Cl1B O12B 104.5(15) . .
O24A Cl2A O21A 123.2(15) . .
O24A Cl2A O23A 103.5(13) . .
O21A Cl2A O23A 107.3(12) . .
O24A Cl2A O22A 107.4(14) . .
O21A Cl2A O22A 108.7(13) . .
O23A Cl2A O22A 105.5(13) . .
O22B Cl2B O24B 115.0(13) . .
O22B Cl2B O21B 110.5(11) . .
O24B Cl2B O21B 116.8(13) . .
O22B Cl2B O23B 105.9(11) . .
O24B Cl2B O23B 101.6(12) . .
O21B Cl2B O23B 105.7(11) . .
O22C Cl2C O24C 114.0(16) . .
O22C Cl2C O21C 109.1(15) . .
O24C Cl2C O21C 111.9(16) . .
O22C Cl2C O23C 109.1(16) . .
O24C Cl2C O23C 106.9(15) . .
O21C Cl2C O23C 105.5(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N31 2.095(3) 2_666
Fe1 N11 2.099(3) .
Fe1 N21 2.135(3) .
Fe1 N41 2.156(3) 2_666
Fe1 Cl1 2.37(2) 2_666
Fe1 Cl1 2.39(2) .
Fe1 Fe1 4.7330(11) 2_666
Cl1 Cl1 0.44(2) 2_666
Cl1 Fe1 2.37(2) 2_666
C1 N22 1.446(5) .
C1 N12 1.458(5) .
C1 C3 1.516(6) .
C1 H1 0.9800 .
C2 N32 1.450(5) .
C2 N42 1.456(5) .
C2 C7 1.521(6) .
C2 H2 0.9800 .
C3 C8 1.383(5) .
C3 C4 1.388(5) .
C4 C5 1.370(6) .
C4 H4 0.9300 .
C5 C6 1.391(6) .
C5 H5 0.9300 .
C6 C7 1.373(6) .
C6 H6 0.9300 .
C7 C8 1.393(5) .
C8 H8 0.9300 .
C11 N12 1.353(5) .
C11 C12 1.356(7) .
C11 C14 1.493(7) .
C12 C13 1.385(7) .
C12 H12 0.9300 .
C13 N11 1.344(5) .
C13 C15 1.492(7) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C21 C22 1.348(6) .
C21 N22 1.358(5) .
C21 C24 1.499(6) .
C22 C23 1.379(6) .
C22 H22 0.9300 .
C23 N21 1.340(5) .
C23 C25 1.489(6) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C31 C32 1.340(7) .
C31 N32 1.355(5) .
C31 C34 1.491(7) .
C32 C33 1.388(7) .
C32 H32 0.9300 .
C33 N31 1.348(5) .
C33 C35 1.487(7) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C41 N42 1.351(5) .
C41 C42 1.367(7) .
C41 C44 1.502(7) .
C42 C43 1.392(6) .
C42 H42 0.9300 .
C43 N41 1.322(5) .
C43 C45 1.496(6) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
N11 N12 1.378(4) .
N21 N22 1.370(4) .
N31 N32 1.370(4) .
N31 Fe1 2.095(3) 2_666
N41 N42 1.368(4) .
N41 Fe1 2.156(3) 2_666
Cl1A O11A 1.350(18) .
Cl1A O12A 1.377(19) .
Cl1A O13A 1.387(19) .
Cl1A O14A 1.409(19) .
Cl1B O11B 1.355(18) .
Cl1B O13B 1.359(19) .
Cl1B O14B 1.404(19) .
Cl1B O12B 1.407(19) .
Cl2A O24A 1.355(16) .
Cl2A O21A 1.359(15) .
Cl2A O23A 1.400(16) .
Cl2A O22A 1.403(17) .
Cl2B O22B 1.346(14) .
Cl2B O24B 1.375(15) .
Cl2B O21B 1.389(14) .
Cl2B O23B 1.399(14) .
Cl2C O22C 1.371(17) .
Cl2C O24C 1.377(17) .
Cl2C O21C 1.381(18) .
Cl2C O23C 1.383(18) .
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_4
N22 C1 C3 C8 24.6(5) . .
N12 C1 C3 C8 153.4(3) . .
N22 C1 C3 C4 -159.8(3) . .
N12 C1 C3 C4 -31.0(5) . .
C8 C3 C4 C5 -1.1(6) . .
C1 C3 C4 C5 -176.7(4) . .
C3 C4 C5 C6 0.4(6) . .
C4 C5 C6 C7 0.0(6) . .
C5 C6 C7 C8 0.3(6) . .
C5 C6 C7 C2 175.0(3) . .
N32 C2 C7 C6 33.2(5) . .
N42 C2 C7 C6 159.6(3) . .
N32 C2 C7 C8 -152.2(3) . .
N42 C2 C7 C8 -25.8(5) . .
C4 C3 C8 C7 1.5(5) . .
C1 C3 C8 C7 177.1(3) . .
C6 C7 C8 C3 -1.1(5) . .
C2 C7 C8 C3 -175.7(3) . .
N12 C11 C12 C13 0.2(6) . .
C14 C11 C12 C13 -178.6(5) . .
C11 C12 C13 N11 1.0(6) . .
C11 C12 C13 C15 -176.2(5) . .
N22 C21 C22 C23 -0.7(5) . .
C24 C21 C22 C23 177.6(5) . .
C21 C22 C23 N21 -0.6(6) . .
C21 C22 C23 C25 176.9(5) . .
N32 C31 C32 C33 -1.0(6) . .
C34 C31 C32 C33 176.4(5) . .
C31 C32 C33 N31 0.2(6) . .
C31 C32 C33 C35 -179.3(5) . .
N42 C41 C42 C43 0.0(6) . .
C44 C41 C42 C43 176.9(6) . .
C41 C42 C43 N41 0.9(6) . .
C41 C42 C43 C45 -177.6(5) . .
C12 C13 N11 N12 -1.7(5) . .
C15 C13 N11 N12 175.7(5) . .
C12 C13 N11 Fe1 -170.4(3) . .
C15 C13 N11 Fe1 6.9(7) . .
N31 Fe1 N11 C13 42.9(4) 2_666 .
N21 Fe1 N11 C13 140.2(4) . .
N41 Fe1 N11 C13 -44.8(4) 2_666 .
Cl1 Fe1 N11 C13 -140.4(7) 2_666 .
Cl1 Fe1 N11 C13 -131.9(7) . .
Fe1 Fe1 N11 C13 -135.9(4) 2_666 .
N31 Fe1 N11 N12 -124.2(3) 2_666 .
N21 Fe1 N11 N12 -26.8(3) . .
N41 Fe1 N11 N12 148.1(3) 2_666 .
Cl1 Fe1 N11 N12 52.5(7) 2_666 .
Cl1 Fe1 N11 N12 61.0(6) . .
Fe1 Fe1 N11 N12 57.0(3) 2_666 .
C12 C11 N12 N11 -1.3(5) . .
C14 C11 N12 N11 177.6(4) . .
C12 C11 N12 C1 -176.7(4) . .
C14 C11 N12 C1 2.1(7) . .
C13 N11 N12 C11 1.9(5) . .
Fe1 N11 N12 C11 171.9(3) . .
C13 N11 N12 C1 177.7(4) . .
Fe1 N11 N12 C1 -12.3(5) . .
N22 C1 N12 C11 -123.9(4) . .
C3 C1 N12 C11 106.4(5) . .
N22 C1 N12 N11 61.1(5) . .
C3 C1 N12 N11 -68.6(5) . .
C22 C23 N21 N22 1.6(5) . .
C25 C23 N21 N22 -176.1(4) . .
C22 C23 N21 Fe1 -171.0(3) . .
C25 C23 N21 Fe1 11.3(6) . .
N31 Fe1 N21 C23 -54.7(4) 2_666 .
N11 Fe1 N21 C23 -156.4(4) . .
Cl1 Fe1 N21 C23 72.6(5) 2_666 .
Cl1 Fe1 N21 C23 81.4(6) . .
Fe1 Fe1 N21 C23 77.0(4) 2_666 .
N31 Fe1 N21 N22 133.8(3) 2_666 .
N11 Fe1 N21 N22 32.1(3) . .
Cl1 Fe1 N21 N22 -98.9(5) 2_666 .
Cl1 Fe1 N21 N22 -90.0(5) . .
Fe1 Fe1 N21 N22 -94.4(3) 2_666 .
C22 C21 N22 N21 1.7(5) . .
C24 C21 N22 N21 -176.8(4) . .
C22 C21 N22 C1 169.8(4) . .
C24 C21 N22 C1 -8.6(7) . .
C23 N21 N22 C21 -2.1(4) . .
Fe1 N21 N22 C21 171.4(3) . .
C23 N21 N22 C1 -171.1(4) . .
Fe1 N21 N22 C1 2.3(5) . .
N12 C1 N22 C21 138.2(4) . .
C3 C1 N22 C21 -92.1(5) . .
N12 C1 N22 N21 -54.7(5) . .
C3 C1 N22 N21 74.9(4) . .
C32 C33 N31 N32 0.6(5) . .
C35 C33 N31 N32 -179.8(5) . .
C32 C33 N31 Fe1 166.1(3) . 2_666
C35 C33 N31 Fe1 -14.4(7) . 2_666
C32 C31 N32 N31 1.5(5) . .
C34 C31 N32 N31 -176.2(5) . .
C32 C31 N32 C2 -175.9(4) . .
C34 C31 N32 C2 6.5(7) . .
C33 N31 N32 C31 -1.3(5) . .
Fe1 N31 N32 C31 -168.3(3) 2_666 .
C33 N31 N32 C2 176.2(4) . .
Fe1 N31 N32 C2 9.3(5) 2_666 .
N42 C2 N32 C31 115.5(4) . .
C7 C2 N32 C31 -116.6(4) . .
N42 C2 N32 N31 -61.7(5) . .
C7 C2 N32 N31 66.3(5) . .
C42 C43 N41 N42 -1.4(5) . .
C45 C43 N41 N42 177.2(4) . .
C42 C43 N41 Fe1 -175.8(3) . 2_666
C45 C43 N41 Fe1 2.8(7) . 2_666
C42 C41 N42 N41 -0.9(5) . .
C44 C41 N42 N41 -178.1(5) . .
C42 C41 N42 C2 -170.0(4) . .
C44 C41 N42 C2 12.8(8) . .
C43 N41 N42 C41 1.4(5) . .
Fe1 N41 N42 C41 176.6(3) 2_666 .
C43 N41 N42 C2 171.5(4) . .
Fe1 N41 N42 C2 -13.3(5) 2_666 .
N32 C2 N42 C41 -128.5(4) . .
C7 C2 N42 C41 103.4(5) . .
N32 C2 N42 N41 63.3(4) . .
C7 C2 N42 N41 -64.8(5) . .
