#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:35:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014883.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_7014883
loop_
_publ_author_name
'Qian, Xin'
'Dawe, Louise N.'
'Kozak, Christopher M.'
_publ_section_title
;
 Catalytic alkylation of aryl Grignard reagents by iron(III)
 amine-bis(phenolate) complexes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              933
_journal_page_last               943
_journal_paper_doi               10.1039/c0dt01239d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C62 H78 Cl2 Fe2 N2 O4'
_chemical_formula_sum            'C62 H78 Cl2 Fe2 N2 O4'
_chemical_formula_weight         1097.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                100.960(2)
_cell_angle_beta                 101.664(3)
_cell_angle_gamma                106.866(2)
_cell_formula_units_Z            2
_cell_length_a                   13.052(3)
_cell_length_b                   13.686(3)
_cell_length_c                   18.072(3)
_cell_measurement_reflns_used    12746
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.5381
_cell_measurement_theta_min      2.3254
_cell_volume                     2917.0(10)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27483
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.9167
_exptl_absorpt_correction_T_min  0.8456
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(T. Higashi, 2000)'
_exptl_crystal_colour            'Dark Purple'
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         11990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0361
_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)+(0.0465P)²+1.2641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                11300
_reflns_number_total             11990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01239D.TXT
_cod_data_source_block           Complex3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2917.2(10)
_cod_database_code               7014883
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 0.441538(18) 0.111531(16) 0.213096(12) 0.02060(6) Uani 1 1 d . . .
Fe2 Fe 0.590396(18) 0.390200(17) 0.279837(12) 0.02162(7) Uani 1 1 d . . .
Cl1 Cl 0.48159(4) 0.25071(3) 0.15472(2) 0.02914(10) Uani 1 1 d . . .
Cl2 Cl 0.56740(4) 0.24786(3) 0.33562(2) 0.03047(10) Uani 1 1 d . . .
O1 O 0.54147(9) 0.04148(9) 0.21899(6) 0.0271(2) Uani 1 1 d . . .
O2 O 0.32774(9) 0.07571(9) 0.25798(6) 0.0288(2) Uani 1 1 d . . .
O3 O 0.47425(9) 0.43831(9) 0.28147(6) 0.0283(2) Uani 1 1 d . . .
O4 O 0.69582(10) 0.44494(9) 0.23176(7) 0.0300(3) Uani 1 1 d . . .
N1 N 0.33726(10) -0.00409(10) 0.10325(7) 0.0198(2) Uani 1 1 d . . .
N2 N 0.68966(11) 0.50789(10) 0.38954(7) 0.0207(3) Uani 1 1 d . . .
C1 C 0.54314(12) -0.05108(12) 0.17876(9) 0.0222(3) Uani 1 1 d . . .
C2 C 0.60314(13) -0.10678(13) 0.21698(9) 0.0246(3) Uani 1 1 d . . .
C3 C 0.65370(15) -0.07199(14) 0.30648(10) 0.0303(4) Uani 1 1 d . . .
C4 C 0.56196(17) -0.06612(16) 0.34702(11) 0.0396(4) Uani 1 1 d . . .
H1 H 0.5390 -0.0077 0.3384 0.048 Uiso 1 1 calc R . .
H2 H 0.5902 -0.0562 0.4023 0.048 Uiso 1 1 calc R . .
H3 H 0.4994 -0.1308 0.3257 0.048 Uiso 1 1 calc R . .
C5 C 0.74634(16) 0.03624(16) 0.33246(11) 0.0403(4) Uani 1 1 d . . .
H4 H 0.7187 0.0865 0.3124 0.048 Uiso 1 1 calc R . .
H5 H 0.8079 0.0306 0.3126 0.048 Uiso 1 1 calc R . .
H6 H 0.7706 0.0595 0.3887 0.048 Uiso 1 1 calc R . .
C6 C 0.7020(2) -0.15221(19) 0.33475(12) 0.0508(6) Uani 1 1 d . . .
H7 H 0.7297 -0.1302 0.3908 0.061 Uiso 1 1 calc R . .
H8 H 0.7618 -0.1560 0.3122 0.061 Uiso 1 1 calc R . .
H9 H 0.6449 -0.2206 0.3189 0.061 Uiso 1 1 calc R . .
C7 C 0.61103(13) -0.19588(13) 0.16951(10) 0.0266(3) Uani 1 1 d . . .
H10 H 0.6522 -0.2326 0.1928 0.032 Uiso 1 1 calc R . .
C8 C 0.56068(13) -0.23295(13) 0.08909(10) 0.0257(3) Uani 1 1 d . . .
C9 C 0.57728(15) -0.32731(14) 0.04084(11) 0.0327(4) Uani 1 1 d . . .
H11 H 0.6290 -0.3035 0.0117 0.039 Uiso 1 1 calc R . .
H12 H 0.5073 -0.3737 0.0053 0.039 Uiso 1 1 calc R . .
H13 H 0.6061 -0.3647 0.0750 0.039 Uiso 1 1 calc R . .
C10 C 0.49393(13) -0.18132(12) 0.05500(9) 0.0237(3) Uani 1 1 d . . .
H14 H 0.4552 -0.2077 0.0022 0.028 Uiso 1 1 calc R . .
C11 C 0.48457(12) -0.09052(12) 0.09927(9) 0.0220(3) Uani 1 1 d . . .
C12 C 0.41460(13) -0.03391(12) 0.05994(9) 0.0226(3) Uani 1 1 d . . .
H15 H 0.4641 0.0299 0.0531 0.027 Uiso 1 1 calc R . .
H16 H 0.3711 -0.0791 0.0082 0.027 Uiso 1 1 calc R . .
C13 C 0.26528(13) 0.04348(12) 0.05558(9) 0.0253(3) Uani 1 1 d . . .
H17 H 0.2223 0.0690 0.0876 0.030 Uiso 1 1 calc R . .
H18 H 0.3140 0.1046 0.0450 0.030 Uiso 1 1 calc R . .
C14 C 0.18558(13) -0.02802(12) -0.02155(9) 0.0245(3) Uani 1 1 d . . .
C15 C 0.21992(15) -0.03686(14) -0.08979(10) 0.0318(4) Uani 1 1 d . . .
H19 H 0.2929 0.0003 -0.0878 0.038 Uiso 1 1 calc R . .
C16 C 0.14590(17) -0.10086(16) -0.16076(10) 0.0388(4) Uani 1 1 d . . .
H20 H 0.1701 -0.1081 -0.2058 0.047 Uiso 1 1 calc R . .
C17 C 0.03679(17) -0.15372(15) -0.16479(11) 0.0401(4) Uani 1 1 d . . .
H21 H -0.0125 -0.1965 -0.2125 0.048 Uiso 1 1 calc R . .
C18 C 0.00090(15) -0.14311(15) -0.09806(11) 0.0375(4) Uani 1 1 d . . .
H22 H -0.0730 -0.1780 -0.1008 0.045 Uiso 1 1 calc R . .
C19 C 0.07470(14) -0.08061(14) -0.02673(10) 0.0308(4) Uani 1 1 d . . .
H23 H 0.0499 -0.0737 0.0181 0.037 Uiso 1 1 calc R . .
C20 C 0.26963(13) -0.09773(12) 0.12465(9) 0.0233(3) Uani 1 1 d . . .
H24 H 0.3198 -0.1228 0.1571 0.028 Uiso 1 1 calc R . .
H25 H 0.2292 -0.1541 0.0771 0.028 Uiso 1 1 calc R . .
C21 C 0.18775(13) -0.07597(12) 0.16773(9) 0.0240(3) Uani 1 1 d . . .
C22 C 0.07713(13) -0.14412(13) 0.14238(9) 0.0266(3) Uani 1 1 d . . .
H26 H 0.0552 -0.2016 0.0987 0.032 Uiso 1 1 calc R . .
C23 C -0.00042(13) -0.12787(13) 0.18091(10) 0.0287(3) Uani 1 1 d . . .
C24 C -0.12099(14) -0.19832(15) 0.15094(12) 0.0385(4) Uani 1 1 d . . .
H27 H -0.1667 -0.1563 0.1398 0.046 Uiso 1 1 calc R . .
H28 H -0.1417 -0.2327 0.1900 0.046 Uiso 1 1 calc R . .
H29 H -0.1312 -0.2508 0.1039 0.046 Uiso 1 1 calc R . .
C25 C 0.03599(14) -0.04382(14) 0.24789(10) 0.0297(3) Uani 1 1 d . . .
H30 H -0.0157 -0.0331 0.2743 0.036 Uiso 1 1 calc R . .
C26 C 0.14590(13) 0.02526(13) 0.27764(9) 0.0267(3) Uani 1 1 d . . .
C27 C 0.18520(15) 0.11193(14) 0.35508(10) 0.0333(4) Uani 1 1 d . . .
C28 C 0.08868(18) 0.11498(19) 0.39089(13) 0.0539(6) Uani 1 1 d . . .
H31 H 0.0325 0.1278 0.3546 0.065 Uiso 1 1 calc R . .
H32 H 0.1158 0.1707 0.4387 0.065 Uiso 1 1 calc R . .
H33 H 0.0573 0.0484 0.4018 0.065 Uiso 1 1 calc R . .
C29 C 0.27198(17) 0.08774(16) 0.41383(10) 0.0392(4) Uani 1 1 d . . .
H34 H 0.2379 0.0209 0.4235 0.047 Uiso 1 1 calc R . .
H35 H 0.2991 0.1426 0.4621 0.047 Uiso 1 1 calc R . .
H36 H 0.3329 0.0847 0.3923 0.047 Uiso 1 1 calc R . .
C30 C 0.23707(17) 0.22229(15) 0.34356(12) 0.0410(4) Uani 1 1 d . . .
H37 H 0.2429 0.2756 0.3888 0.049 Uiso 1 1 calc R . .
H38 H 0.1908 0.2299 0.2980 0.049 Uiso 1 1 calc R . .
H39 H 0.3098 0.2303 0.3367 0.049 Uiso 1 1 calc R . .
C31 C 0.22129(13) 0.00900(12) 0.23449(9) 0.0240(3) Uani 1 1 d . . .
C32 C 0.46184(13) 0.52397(12) 0.32409(9) 0.0233(3) Uani 1 1 d . . .
C33 C 0.38614(13) 0.56867(13) 0.28912(9) 0.0248(3) Uani 1 1 d . . .
C34 C 0.32503(14) 0.52705(14) 0.20125(9) 0.0304(4) Uani 1 1 d . . .
C35 C 0.40973(16) 0.53539(16) 0.15292(10) 0.0358(4) Uani 1 1 d . . .
H40 H 0.4575 0.6078 0.1652 0.043 Uiso 1 1 calc R . .
H41 H 0.3711 0.5114 0.0981 0.043 Uiso 1 1 calc R . .
H42 H 0.4536 0.4922 0.1652 0.043 Uiso 1 1 calc R . .
C36 C 0.24882(16) 0.41136(17) 0.18152(11) 0.0434(5) Uani 1 1 d . . .
H43 H 0.2929 0.3681 0.1931 0.052 Uiso 1 1 calc R . .
H44 H 0.2094 0.3878 0.1269 0.052 Uiso 1 1 calc R . .
H45 H 0.1965 0.4058 0.2123 0.052 Uiso 1 1 calc R . .
C37 C 0.2533(2) 0.5923(2) 0.17631(12) 0.0528(6) Uani 1 1 d . . .
H46 H 0.2131 0.5624 0.1220 0.063 Uiso 1 1 calc R . .
H47 H 0.3002 0.6640 0.1840 0.063 Uiso 1 1 calc R . .
H48 H 0.2016 0.5916 0.2074 0.063 Uiso 1 1 calc R . .
C38 C 0.37325(13) 0.65404(14) 0.33790(10) 0.0283(3) Uani 1 1 d . . .
H49 H 0.3230 0.6842 0.3166 0.034 Uiso 1 1 calc R . .
C39 C 0.43189(13) 0.69623(13) 0.41684(9) 0.0270(3) Uani 1 1 d . . .
C40 C 0.41129(15) 0.78734(15) 0.46631(10) 0.0351(4) Uani 1 1 d . . .
H50 H 0.4057 0.8381 0.4370 0.042 Uiso 1 1 calc R . .
H51 H 0.4719 0.8206 0.5130 0.042 Uiso 1 1 calc R . .
H52 H 0.3432 0.7611 0.4802 0.042 Uiso 1 1 calc R . .
C41 C 0.50968(13) 0.65337(13) 0.44792(9) 0.0250(3) Uani 1 1 d . . .
H53 H 0.5515 0.6823 0.5000 0.030 Uiso 1 1 calc R . .
C42 C 0.52610(13) 0.56767(13) 0.40248(9) 0.0239(3) Uani 1 1 d . . .
C43 C 0.61097(13) 0.52193(13) 0.43754(9) 0.0248(3) Uani 1 1 d . . .
H54 H 0.6540 0.5681 0.4891 0.030 Uiso 1 1 calc R . .
H55 H 0.5718 0.4537 0.4443 0.030 Uiso 1 1 calc R . .
C44 C 0.77535(13) 0.46784(12) 0.43016(9) 0.0250(3) Uani 1 1 d . . .
H56 H 0.8193 0.4543 0.3947 0.030 Uiso 1 1 calc R . .
H57 H 0.7361 0.4002 0.4378 0.030 Uiso 1 1 calc R . .
C45 C 0.85527(14) 0.53618(13) 0.50828(9) 0.0261(3) Uani 1 1 d . . .
C46 C 0.83411(17) 0.51900(18) 0.57785(11) 0.0424(5) Uani 1 1 d . . .
H58 H 0.7660 0.4717 0.5768 0.051 Uiso 1 1 calc R . .
C47 C 0.9136(2) 0.5717(2) 0.64859(12) 0.0609(7) Uani 1 1 d . . .
H59 H 0.8992 0.5582 0.6947 0.073 Uiso 1 1 calc R . .
C48 C 1.01401(19) 0.6441(2) 0.65152(12) 0.0550(6) Uani 1 1 d . . .
H60 H 1.0667 0.6800 0.6994 0.066 Uiso 1 1 calc R . .
C49 C 1.03568(17) 0.66297(15) 0.58336(12) 0.0439(5) Uani 1 1 d . . .
H61 H 1.1027 0.7126 0.5850 0.053 Uiso 1 1 calc R . .
C50 C 0.95737(15) 0.60782(14) 0.51205(11) 0.0334(4) Uani 1 1 d . . .
H62 H 0.9737 0.6191 0.4659 0.040 Uiso 1 1 calc R . .
C51 C 0.74054(13) 0.60864(12) 0.36937(9) 0.0240(3) Uani 1 1 d . . .
H63 H 0.7782 0.6644 0.4177 0.029 Uiso 1 1 calc R . .
H64 H 0.6813 0.6275 0.3406 0.029 Uiso 1 1 calc R . .
C52 C 0.82220(13) 0.60520(12) 0.32161(9) 0.0236(3) Uani 1 1 d . . .
C53 C 0.92564(13) 0.68559(12) 0.34442(10) 0.0266(3) Uani 1 1 d . . .
H65 H 0.9438 0.7395 0.3899 0.032 Uiso 1 1 calc R . .
C54 C 1.00178(13) 0.68701(13) 0.30110(10) 0.0284(3) Uani 1 1 d . . .
C55 C 1.11754(15) 0.76813(15) 0.33044(12) 0.0380(4) Uani 1 1 d . . .
H66 H 1.1156 0.8325 0.3615 0.046 Uiso 1 1 calc R . .
H67 H 1.1448 0.7820 0.2866 0.046 Uiso 1 1 calc R . .
H68 H 1.1659 0.7415 0.3619 0.046 Uiso 1 1 calc R . .
C56 C 0.96943(14) 0.60907(14) 0.23074(10) 0.0294(3) Uani 1 1 d . . .
H69 H 1.0194 0.6112 0.2005 0.035 Uiso 1 1 calc R . .
C57 C 0.86663(13) 0.52830(13) 0.20327(9) 0.0250(3) Uani 1 1 d . . .
C58 C 0.83140(14) 0.44790(14) 0.12305(10) 0.0292(3) Uani 1 1 d . . .
C59 C 0.92056(17) 0.46966(19) 0.07877(12) 0.0482(5) Uani 1 1 d . . .
H70 H 0.9394 0.5414 0.0750 0.058 Uiso 1 1 calc R . .
H71 H 0.8924 0.4221 0.0271 0.058 Uiso 1 1 calc R . .
H72 H 0.9857 0.4591 0.1065 0.058 Uiso 1 1 calc R . .
C60 C 0.8090(2) 0.33476(15) 0.13178(11) 0.0437(5) Uani 1 1 d . . .
H73 H 0.8766 0.3290 0.1604 0.052 Uiso 1 1 calc R . .
H74 H 0.7829 0.2856 0.0808 0.052 Uiso 1 1 calc R . .
H75 H 0.7536 0.3189 0.1596 0.052 Uiso 1 1 calc R . .
C61 C 0.72620(15) 0.45530(15) 0.07216(10) 0.0350(4) Uani 1 1 d . . .
H76 H 0.7402 0.5264 0.0674 0.042 Uiso 1 1 calc R . .
H77 H 0.6665 0.4367 0.0961 0.042 Uiso 1 1 calc R . .
H78 H 0.7060 0.4075 0.0211 0.042 Uiso 1 1 calc R . .
C62 C 0.79388(13) 0.52515(12) 0.25206(9) 0.0239(3) 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'
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'
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'
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
O2 Fe1 O1 119.36(6) . . ?
O2 Fe1 N1 90.03(5) . . ?
O1 Fe1 N1 90.38(5) . . ?
O2 Fe1 Cl1 125.52(4) . . ?
O1 Fe1 Cl1 114.96(4) . . ?
N1 Fe1 Cl1 93.59(4) . . ?
O2 Fe1 Cl2 92.60(4) . . ?
O1 Fe1 Cl2 88.91(4) . . ?
N1 Fe1 Cl2 177.29(4) . . ?
Cl1 Fe1 Cl2 84.343(19) . . ?
O3 Fe2 O4 121.10(6) . . ?
O3 Fe2 N2 90.60(5) . . ?
O4 Fe2 N2 89.97(5) . . ?
O3 Fe2 Cl2 109.27(4) . . ?
O4 Fe2 Cl2 129.39(4) . . ?
N2 Fe2 Cl2 94.22(4) . . ?
O3 Fe2 Cl1 91.63(4) . . ?
O4 Fe2 Cl1 89.53(4) . . ?
N2 Fe2 Cl1 177.64(4) . . ?
Cl2 Fe2 Cl1 84.32(2) . . ?
Fe1 Cl1 Fe2 95.38(2) . . ?
Fe2 Cl2 Fe1 95.34(2) . . ?
C1 O1 Fe1 134.95(10) . . ?
C31 O2 Fe1 136.28(10) . . ?
C32 O3 Fe2 134.55(10) . . ?
C62 O4 Fe2 136.88(10) . . ?
C12 N1 C20 110.37(12) . . ?
C12 N1 C13 110.28(12) . . ?
C20 N1 C13 112.28(12) . . ?
C12 N1 Fe1 106.54(9) . . ?
C20 N1 Fe1 106.64(9) . . ?
C13 N1 Fe1 110.51(9) . . ?
C51 N2 C43 109.95(12) . . ?
C51 N2 C44 112.72(12) . . ?
C43 N2 C44 111.35(12) . . ?
C51 N2 Fe2 107.00(9) . . ?
C43 N2 Fe2 106.94(9) . . ?
C44 N2 Fe2 108.61(9) . . ?
O1 C1 C11 118.82(13) . . ?
O1 C1 C2 119.87(14) . . ?
C11 C1 C2 121.30(14) . . ?
C7 C2 C1 116.35(14) . . ?
C7 C2 C3 122.30(14) . . ?
C1 C2 C3 121.33(14) . . ?
C5 C3 C6 108.39(16) . . ?
C5 C3 C4 109.28(15) . . ?
C6 C3 C4 107.02(16) . . ?
C5 C3 C2 111.29(14) . . ?
C6 C3 C2 111.36(15) . . ?
C4 C3 C2 109.38(14) . . ?
C3 C4 H1 109.5 . . ?
C3 C4 H2 109.5 . . ?
H1 C4 H2 109.5 . . ?
C3 C4 H3 109.5 . . ?
H1 C4 H3 109.5 . . ?
H2 C4 H3 109.5 . . ?
C3 C5 H4 109.5 . . ?
C3 C5 H5 109.5 . . ?
H4 C5 H5 109.5 . . ?
C3 C5 H6 109.5 . . ?
H4 C5 H6 109.5 . . ?
H5 C5 H6 109.5 . . ?
C3 C6 H7 109.5 . . ?
C3 C6 H8 109.5 . . ?
H7 C6 H8 109.5 . . ?
C3 C6 H9 109.5 . . ?
H7 C6 H9 109.5 . . ?
H8 C6 H9 109.5 . . ?
C8 C7 C2 123.66(15) . . ?
C8 C7 H10 118.2 . . ?
C2 C7 H10 118.2 . . ?
C7 C8 C10 118.06(15) . . ?
C7 C8 C9 120.61(15) . . ?
C10 C8 C9 121.32(15) . . ?
C8 C9 H11 109.5 . . ?
C8 C9 H12 109.5 . . ?
H11 C9 H12 109.5 . . ?
C8 C9 H13 109.5 . . ?
H11 C9 H13 109.5 . . ?
H12 C9 H13 109.5 . . ?
C8 C10 C11 120.74(14) . . ?
C8 C10 H14 119.6 . . ?
C11 C10 H14 119.6 . . ?
C10 C11 C1 119.42(14) . . ?
C10 C11 C12 119.53(13) . . ?
C1 C11 C12 121.01(13) . . ?
N1 C12 C11 114.95(12) . . ?
N1 C12 H15 108.5 . . ?
C11 C12 H15 108.5 . . ?
N1 C12 H16 108.5 . . ?
C11 C12 H16 108.5 . . ?
H15 C12 H16 107.5 . . ?
C14 C13 N1 116.95(12) . . ?
C14 C13 H17 108.1 . . ?
N1 C13 H17 108.1 . . ?
C14 C13 H18 108.1 . . ?
N1 C13 H18 108.1 . . ?
H17 C13 H18 107.3 . . ?
C15 C14 C19 118.60(15) . . ?
C15 C14 C13 120.49(15) . . ?
C19 C14 C13 120.77(15) . . ?
C16 C15 C14 120.34(17) . . ?
C16 C15 H19 119.8 . . ?
C14 C15 H19 119.8 . . ?
C17 C16 C15 120.36(18) . . ?
C17 C16 H20 119.8 . . ?
C15 C16 H20 119.8 . . ?
C18 C17 C16 119.85(17) . . ?
C18 C17 H21 120.1 . . ?
C16 C17 H21 120.1 . . ?
C17 C18 C19 120.15(18) . . ?
C17 C18 H22 119.9 . . ?
C19 C18 H22 119.9 . . ?
C18 C19 C14 120.64(17) . . ?
C18 C19 H23 119.7 . . ?
C14 C19 H23 119.7 . . ?
N1 C20 C21 114.40(13) . . ?
N1 C20 H24 108.7 . . ?
C21 C20 H24 108.7 . . ?
N1 C20 H25 108.7 . . ?
C21 C20 H25 108.7 . . ?
H24 C20 H25 107.6 . . ?
C22 C21 C31 119.27(15) . . ?
C22 C21 C20 119.49(14) . . ?
C31 C21 C20 121.20(14) . . ?
C23 C22 C21 121.36(15) . . ?
C23 C22 H26 119.3 . . ?
C21 C22 H26 119.3 . . ?
C22 C23 C25 117.94(15) . . ?
C22 C23 C24 121.18(15) . . ?
C25 C23 C24 120.88(15) . . ?
C23 C24 H27 109.5 . . ?
C23 C24 H28 109.5 . . ?
H27 C24 H28 109.5 . . ?
C23 C24 H29 109.5 . . ?
H27 C24 H29 109.5 . . ?
H28 C24 H29 109.5 . . ?
C23 C25 C26 123.55(15) . . ?
C23 C25 H30 118.2 . . ?
C26 C25 H30 118.2 . . ?
C25 C26 C31 116.71(15) . . ?
C25 C26 C27 122.19(15) . . ?
C31 C26 C27 121.05(14) . . ?
C26 C27 C28 111.64(15) . . ?
C26 C27 C30 111.50(15) . . ?
C28 C27 C30 107.41(17) . . ?
C26 C27 C29 108.49(14) . . ?
C28 C27 C29 108.03(17) . . ?
C30 C27 C29 109.71(15) . . ?
C27 C28 H31 109.5 . . ?
C27 C28 H32 109.5 . . ?
H31 C28 H32 109.5 . . ?
C27 C28 H33 109.5 . . ?
H31 C28 H33 109.5 . . ?
H32 C28 H33 109.5 . . ?
C27 C29 H34 109.5 . . ?
C27 C29 H35 109.5 . . ?
H34 C29 H35 109.5 . . ?
C27 C29 H36 109.5 . . ?
H34 C29 H36 109.5 . . ?
H35 C29 H36 109.5 . . ?
C27 C30 H37 109.5 . . ?
C27 C30 H38 109.5 . . ?
H37 C30 H38 109.5 . . ?
C27 C30 H39 109.5 . . ?
H37 C30 H39 109.5 . . ?
H38 C30 H39 109.5 . . ?
O2 C31 C21 119.07(14) . . ?
O2 C31 C26 119.87(14) . . ?
C21 C31 C26 121.06(14) . . ?
O3 C32 C42 118.82(14) . . ?
O3 C32 C33 119.63(14) . . ?
C42 C32 C33 121.54(14) . . ?
C38 C33 C32 116.51(14) . . ?
C38 C33 C34 122.44(14) . . ?
C32 C33 C34 121.01(14) . . ?
C37 C34 C36 108.06(16) . . ?
C37 C34 C35 107.37(16) . . ?
C36 C34 C35 109.35(15) . . ?
C37 C34 C33 111.25(15) . . ?
C36 C34 C33 110.81(14) . . ?
C35 C34 C33 109.92(14) . . ?
C34 C35 H40 109.5 . . ?
C34 C35 H41 109.5 . . ?
H40 C35 H41 109.5 . . ?
C34 C35 H42 109.5 . . ?
H40 C35 H42 109.5 . . ?
H41 C35 H42 109.5 . . ?
C34 C36 H43 109.5 . . ?
C34 C36 H44 109.5 . . ?
H43 C36 H44 109.5 . . ?
C34 C36 H45 109.5 . . ?
H43 C36 H45 109.5 . . ?
H44 C36 H45 109.5 . . ?
C34 C37 H46 109.5 . . ?
C34 C37 H47 109.5 . . ?
H46 C37 H47 109.5 . . ?
C34 C37 H48 109.5 . . ?
H46 C37 H48 109.5 . . ?
H47 C37 H48 109.5 . . ?
C39 C38 C33 123.34(15) . . ?
C39 C38 H49 118.3 . . ?
C33 C38 H49 118.3 . . ?
C41 C39 C38 118.28(15) . . ?
C41 C39 C40 121.57(15) . . ?
C38 C39 C40 120.15(15) . . ?
C39 C40 H50 109.5 . . ?
C39 C40 H51 109.5 . . ?
H50 C40 H51 109.5 . . ?
C39 C40 H52 109.5 . . ?
H50 C40 H52 109.5 . . ?
H51 C40 H52 109.5 . . ?
C39 C41 C42 121.19(14) . . ?
C39 C41 H53 119.4 . . ?
C42 C41 H53 119.4 . . ?
C41 C42 C32 118.98(14) . . ?
C41 C42 C43 120.36(14) . . ?
C32 C42 C43 120.66(14) . . ?
N2 C43 C42 114.42(12) . . ?
N2 C43 H54 108.7 . . ?
C42 C43 H54 108.7 . . ?
N2 C43 H55 108.7 . . ?
C42 C43 H55 108.7 . . ?
H54 C43 H55 107.6 . . ?
N2 C44 C45 118.71(13) . . ?
N2 C44 H56 107.6 . . ?
C45 C44 H56 107.6 . . ?
N2 C44 H57 107.6 . . ?
C45 C44 H57 107.6 . . ?
H56 C44 H57 107.1 . . ?
C50 C45 C46 118.21(16) . . ?
C50 C45 C44 120.81(15) . . ?
C46 C45 C44 120.48(16) . . ?
C47 C46 C45 120.5(2) . . ?
C47 C46 H58 119.8 . . ?
C45 C46 H58 119.8 . . ?
C48 C47 C46 120.7(2) . . ?
C48 C47 H59 119.7 . . ?
C46 C47 H59 119.7 . . ?
C49 C48 C47 119.60(18) . . ?
C49 C48 H60 120.2 . . ?
C47 C48 H60 120.2 . . ?
C48 C49 C50 119.8(2) . . ?
C48 C49 H61 120.1 . . ?
C50 C49 H61 120.1 . . ?
C45 C50 C49 121.19(18) . . ?
C45 C50 H62 119.4 . . ?
C49 C50 H62 119.4 . . ?
N2 C51 C52 115.18(12) . . ?
N2 C51 H63 108.5 . . ?
C52 C51 H63 108.5 . . ?
N2 C51 H64 108.5 . . ?
C52 C51 H64 108.5 . . ?
H63 C51 H64 107.5 . . ?
C53 C52 C62 119.14(15) . . ?
C53 C52 C51 119.70(14) . . ?
C62 C52 C51 121.08(14) . . ?
C54 C53 C52 121.56(15) . . ?
C54 C53 H65 119.2 . . ?
C52 C53 H65 119.2 . . ?
C53 C54 C56 117.87(15) . . ?
C53 C54 C55 121.04(16) . . ?
C56 C54 C55 121.05(16) . . ?
C54 C55 H66 109.5 . . ?
C54 C55 H67 109.5 . . ?
H66 C55 H67 109.5 . . ?
C54 C55 H68 109.5 . . ?
H66 C55 H68 109.5 . . ?
H67 C55 H68 109.5 . . ?
C57 C56 C54 123.62(16) . . ?
C57 C56 H69 118.2 . . ?
C54 C56 H69 118.2 . . ?
C56 C57 C62 116.80(15) . . ?
C56 C57 C58 121.99(15) . . ?
C62 C57 C58 121.20(14) . . ?
C61 C58 C59 106.98(15) . . ?
C61 C58 C57 109.28(14) . . ?
C59 C58 C57 112.24(15) . . ?
C61 C58 C60 109.71(15) . . ?
C59 C58 C60 107.51(16) . . ?
C57 C58 C60 111.01(14) . . ?
C58 C59 H70 109.5 . . ?
C58 C59 H71 109.5 . . ?
H70 C59 H71 109.5 . . ?
C58 C59 H72 109.5 . . ?
H70 C59 H72 109.5 . . ?
H71 C59 H72 109.5 . . ?
C58 C60 H73 109.5 . . ?
C58 C60 H74 109.5 . . ?
H73 C60 H74 109.5 . . ?
C58 C60 H75 109.5 . . ?
H73 C60 H75 109.5 . . ?
H74 C60 H75 109.5 . . ?
C58 C61 H76 109.5 . . ?
C58 C61 H77 109.5 . . ?
H76 C61 H77 109.5 . . ?
C58 C61 H78 109.5 . . ?
H76 C61 H78 109.5 . . ?
H77 C61 H78 109.5 . . ?
O4 C62 C52 119.10(14) . . ?
O4 C62 C57 120.12(14) . . ?
C52 C62 C57 120.78(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 1.8222(12) . ?
Fe1 O1 1.8276(12) . ?
Fe1 N1 2.1818(13) . ?
Fe1 Cl1 2.3290(5) . ?
Fe1 Cl2 2.5026(5) . ?
Fe2 O3 1.8227(12) . ?
Fe2 O4 1.8283(12) . ?
Fe2 N2 2.1771(13) . ?
Fe2 Cl2 2.3306(5) . ?
Fe2 Cl1 2.5023(5) . ?
O1 C1 1.3438(18) . ?
O2 C31 1.3500(18) . ?
O3 C32 1.3458(19) . ?
O4 C62 1.3489(18) . ?
N1 C12 1.4951(19) . ?
N1 C20 1.4972(19) . ?
N1 C13 1.5132(19) . ?
N2 C51 1.4945(19) . ?
N2 C43 1.502(2) . ?
N2 C44 1.5057(19) . ?
C1 C11 1.400(2) . ?
C1 C2 1.414(2) . ?
C2 C7 1.394(2) . ?
C2 C3 1.540(2) . ?
C3 C5 1.531(3) . ?
C3 C6 1.533(2) . ?
C3 C4 1.538(3) . ?
C4 H1 0.9600 . ?
C4 H2 0.9600 . ?
C4 H3 0.9600 . ?
C5 H4 0.9600 . ?
C5 H5 0.9600 . ?
C5 H6 0.9600 . ?
C6 H7 0.9600 . ?
C6 H8 0.9600 . ?
C6 H9 0.9600 . ?
C7 C8 1.393(2) . ?
C7 H10 0.9300 . ?
C8 C10 1.394(2) . ?
C8 C9 1.512(2) . ?
C9 H11 0.9600 . ?
C9 H12 0.9600 . ?
C9 H13 0.9600 . ?
C10 C11 1.396(2) . ?
C10 H14 0.9300 . ?
C11 C12 1.516(2) . ?
C12 H15 0.9700 . ?
C12 H16 0.9700 . ?
C13 C14 1.512(2) . ?
C13 H17 0.9700 . ?
C13 H18 0.9700 . ?
C14 C15 1.391(2) . ?
C14 C19 1.392(2) . ?
C15 C16 1.388(2) . ?
C15 H19 0.9300 . ?
C16 C17 1.377(3) . ?
C16 H20 0.9300 . ?
C17 C18 1.377(3) . ?
C17 H21 0.9300 . ?
C18 C19 1.386(2) . ?
C18 H22 0.9300 . ?
C19 H23 0.9300 . ?
C20 C21 1.507(2) . ?
C20 H24 0.9700 . ?
C20 H25 0.9700 . ?
C21 C22 1.398(2) . ?
C21 C31 1.399(2) . ?
C22 C23 1.384(2) . ?
C22 H26 0.9300 . ?
C23 C25 1.391(2) . ?
C23 C24 1.509(2) . ?
C24 H27 0.9600 . ?
C24 H28 0.9600 . ?
C24 H29 0.9600 . ?
C25 C26 1.396(2) . ?
C25 H30 0.9300 . ?
C26 C31 1.413(2) . ?
C26 C27 1.534(2) . ?
C27 C28 1.535(3) . ?
C27 C30 1.538(3) . ?
C27 C29 1.544(3) . ?
C28 H31 0.9600 . ?
C28 H32 0.9600 . ?
C28 H33 0.9600 . ?
C29 H34 0.9600 . ?
C29 H35 0.9600 . ?
C29 H36 0.9600 . ?
C30 H37 0.9600 . ?
C30 H38 0.9600 . ?
C30 H39 0.9600 . ?
C32 C42 1.405(2) . ?
C32 C33 1.413(2) . ?
C33 C38 1.397(2) . ?
C33 C34 1.537(2) . ?
C34 C37 1.532(3) . ?
C34 C36 1.534(3) . ?
C34 C35 1.534(2) . ?
C35 H40 0.9600 . ?
C35 H41 0.9600 . ?
C35 H42 0.9600 . ?
C36 H43 0.9600 . ?
C36 H44 0.9600 . ?
C36 H45 0.9600 . ?
C37 H46 0.9600 . ?
C37 H47 0.9600 . ?
C37 H48 0.9600 . ?
C38 C39 1.394(2) . ?
C38 H49 0.9300 . ?
C39 C41 1.390(2) . ?
C39 C40 1.515(2) . ?
C40 H50 0.9600 . ?
C40 H51 0.9600 . ?
C40 H52 0.9600 . ?
C41 C42 1.395(2) . ?
C41 H53 0.9300 . ?
C42 C43 1.513(2) . ?
C43 H54 0.9700 . ?
C43 H55 0.9700 . ?
C44 C45 1.514(2) . ?
C44 H56 0.9700 . ?
C44 H57 0.9700 . ?
C45 C50 1.386(2) . ?
C45 C46 1.388(3) . ?
C46 C47 1.382(3) . ?
C46 H58 0.9300 . ?
C47 C48 1.379(4) . ?
C47 H59 0.9300 . ?
C48 C49 1.372(3) . ?
C48 H60 0.9300 . ?
C49 C50 1.387(2) . ?
C49 H61 0.9300 . ?
C50 H62 0.9300 . ?
C51 C52 1.506(2) . ?
C51 H63 0.9700 . ?
C51 H64 0.9700 . ?
C52 C53 1.394(2) . ?
C52 C62 1.404(2) . ?
C53 C54 1.382(2) . ?
C53 H65 0.9300 . ?
C54 C56 1.392(2) . ?
C54 C55 1.508(2) . ?
C55 H66 0.9600 . ?
C55 H67 0.9600 . ?
C55 H68 0.9600 . ?
C56 C57 1.389(2) . ?
C56 H69 0.9300 . ?
C57 C62 1.418(2) . ?
C57 C58 1.534(2) . ?
C58 C61 1.532(2) . ?
C58 C59 1.533(2) . ?
C58 C60 1.535(3) . ?
C59 H70 0.9600 . ?
C59 H71 0.9600 . ?
C59 H72 0.9600 . ?
C60 H73 0.9600 . ?
C60 H74 0.9600 . ?
C60 H75 0.9600 . ?
C61 H76 0.9600 . ?
C61 H77 0.9600 . ?
C61 H78 0.9600 . ?
