#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/98/4319895.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_4319895
loop_
_publ_author_name
'Ana Ion'
'Jean-Claude Moutet'
'Eric Saint-Aman'
'Guy Royal'
'Sophie Tingry'
'Jacques Pecaut'
'Stephane Menage'
'Raymond Ziessel'
_publ_section_title
;
 Iron(II) Complexes Containing a Ferrocenyl Framework Attached to
 2,2'-bipyridine or 1,10-phenanthroline Subunits: Formation of Stable
 Fe-bis(2,2'-bipyridine)-like and Fe-bis(1,10-phenanthroline)-like
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3632
_journal_page_last               3636
_journal_paper_doi               10.1021/ic000859h
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C39.5 H40.5 Cl2 Fe2 N6 O14.5'
_chemical_formula_weight         1013.88
_chemical_name_common            '[FeL2](ClO4)2'
_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                110.2090(10)
_cell_angle_beta                 96.944(2)
_cell_angle_gamma                103.643(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4175(8)
_cell_length_b                   12.9879(10)
_cell_length_c                   17.7625(14)
_cell_measurement_temperature    193(2)
_cell_volume                     2137.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      193(2)
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13905
_diffrn_reflns_theta_full        29.04
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1043
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.141
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0714P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                5856
_reflns_number_total             9793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000859h_1.cif
_cod_data_source_block           struc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_sg_symbol_H-M      'P 1'
_cod_original_formula_sum        'C39.50 H40.50 Cl2 Fe2 N6 O14.50'
_cod_database_code               4319895
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 0.63764(3) -0.31195(3) 0.661773(18) 0.02399(8) Uani 1 1 d . . .
Fe2 Fe 0.79906(3) 0.11836(2) 0.778853(18) 0.02257(8) Uani 1 1 d . . .
O1 O 0.88928(15) -0.01773(12) 0.75345(9) 0.0270(4) Uani 1 1 d . . .
O2 O 0.61347(14) -0.01224(12) 0.73152(9) 0.0262(4) Uani 1 1 d . . .
N1 N 0.88592(18) -0.09498(14) 0.61778(10) 0.0273(5) Uani 1 1 d . . .
H1N H 0.8684 -0.1581 0.5734 0.033 Uiso 1 1 calc R . .
N2 N 0.77653(17) 0.12799(14) 0.65767(10) 0.0229(5) Uani 1 1 d . . .
N3 N 0.69724(18) 0.24707(15) 0.79038(11) 0.0269(5) Uani 1 1 d . . .
N21 N 0.55415(18) -0.08252(15) 0.82632(11) 0.0286(5) Uani 1 1 d . . .
H21N H 0.5228 -0.1441 0.8368 0.034 Uiso 1 1 calc R . .
N22 N 0.82866(17) 0.13139(14) 0.90653(10) 0.0241(5) Uani 1 1 d . . .
N23 N 0.99752(18) 0.23856(14) 0.83608(10) 0.0249(5) Uani 1 1 d . . .
C1 C 0.8348(2) -0.22042(18) 0.68954(13) 0.0250(6) Uani 1 1 d . . .
C2 C 0.8129(2) -0.32882(18) 0.62372(14) 0.0310(6) Uani 1 1 d . . .
H2 H 0.8290 -0.3411 0.5673 0.037 Uiso 1 1 calc R . .
C3 C 0.7643(2) -0.41541(19) 0.65330(16) 0.0381(7) Uani 1 1 d . . .
H3 H 0.7371 -0.5001 0.6203 0.046 Uiso 1 1 calc R . .
C4 C 0.7544(2) -0.36263(19) 0.73661(15) 0.0363(7) Uani 1 1 d . . .
H4 H 0.7210 -0.4036 0.7721 0.044 Uiso 1 1 calc R . .
C5 C 0.7981(2) -0.24180(18) 0.75966(14) 0.0287(6) Uani 1 1 d . . .
H5 H 0.8037 -0.1823 0.8147 0.034 Uiso 1 1 calc R . .
C6 C 0.8716(2) -0.10444(17) 0.68836(13) 0.0226(5) Uani 1 1 d . . .
C7 C 0.9296(2) 0.01603(18) 0.61047(13) 0.0279(6) Uani 1 1 d . . .
H7A H 0.9795 0.0078 0.5658 0.033 Uiso 1 1 calc R . .
H7B H 0.9933 0.0721 0.6623 0.033 Uiso 1 1 calc R . .
C8 C 0.8157(2) 0.06355(17) 0.59296(13) 0.0243(6) Uani 1 1 d . . .
C9 C 0.7571(2) 0.0437(2) 0.51257(14) 0.0343(7) Uani 1 1 d . . .
H9 H 0.7858 -0.0028 0.4676 0.041 Uiso 1 1 calc R . .
C10 C 0.6564(3) 0.0927(2) 0.49906(15) 0.0407(7) Uani 1 1 d . . .
H10 H 0.6136 0.0787 0.4446 0.049 Uiso 1 1 calc R . .
C11 C 0.6193(2) 0.1618(2) 0.56566(14) 0.0362(7) Uani 1 1 d . . .
H11 H 0.5518 0.1975 0.5577 0.043 Uiso 1 1 calc R . .
C12 C 0.6815(2) 0.17914(18) 0.64480(13) 0.0263(6) Uani 1 1 d . . .
C13 C 0.6488(2) 0.25554(18) 0.71922(13) 0.0258(6) Uani 1 1 d . . .
C14 C 0.5788(2) 0.33298(19) 0.71734(15) 0.0352(7) Uani 1 1 d . . .
H14 H 0.5480 0.3386 0.6668 0.042 Uiso 1 1 calc R . .
C15 C 0.5541(3) 0.4018(2) 0.78897(16) 0.0419(7) Uani 1 1 d . . .
H15 H 0.5047 0.4545 0.7885 0.050 Uiso 1 1 calc R . .
C16 C 0.6026(3) 0.3929(2) 0.86201(16) 0.0409(8) Uani 1 1 d . . .
H16 H 0.5871 0.4393 0.9125 0.049 Uiso 1 1 calc R . .
C17 C 0.6733(2) 0.3159(2) 0.85978(15) 0.0359(7) Uani 1 1 d . . .
H17 H 0.7072 0.3109 0.9101 0.043 Uiso 1 1 calc R . .
C21 C 0.5128(2) -0.21333(17) 0.68546(13) 0.0230(6) Uani 1 1 d . . .
C22 C 0.4551(2) -0.31929(18) 0.69300(14) 0.0293(6) Uani 1 1 d . . .
H22 H 0.4312 -0.3286 0.7436 0.035 Uiso 1 1 calc R . .
C23 C 0.4361(2) -0.4092(2) 0.61540(15) 0.0333(7) Uani 1 1 d . . .
H23 H 0.3993 -0.4933 0.6024 0.040 Uiso 1 1 calc R . .
C24 C 0.4837(2) -0.35925(19) 0.56005(14) 0.0294(6) Uani 1 1 d . . .
H24 H 0.4854 -0.4022 0.5015 0.035 Uiso 1 1 calc R . .
C25 C 0.5314(2) -0.23929(18) 0.60301(13) 0.0246(6) Uani 1 1 d . . .
H25 H 0.5704 -0.1819 0.5798 0.029 Uiso 1 1 calc R . .
C26 C 0.5635(2) -0.09632(17) 0.74972(13) 0.0220(5) Uani 1 1 d . . .
C27 C 1.0726(2) 0.29964(18) 0.80103(14) 0.0304(6) Uani 1 1 d . . .
H27 H 1.0354 0.2915 0.7470 0.036 Uiso 1 1 calc R . .
C28 C 0.7406(2) 0.07285(18) 0.93791(13) 0.0262(6) Uani 1 1 d . . .
C29 C 0.7814(2) 0.0564(2) 1.00836(14) 0.0354(7) Uani 1 1 d . . .
H29 H 0.7176 0.0144 1.0291 0.042 Uiso 1 1 calc R . .
C30 C 0.9162(3) 0.1016(2) 1.04860(14) 0.0402(7) Uani 1 1 d . . .
H30 H 0.9465 0.0895 1.0966 0.048 Uiso 1 1 calc R . .
C31 C 1.0072(3) 0.16498(19) 1.01835(14) 0.0356(7) Uani 1 1 d . . .
H31 H 1.1000 0.1982 1.0459 0.043 Uiso 1 1 calc R . .
C32 C 0.9603(2) 0.17879(18) 0.94764(13) 0.0268(6) Uani 1 1 d . . .
C33 C 1.0488(2) 0.24897(18) 0.91231(13) 0.0250(6) Uani 1 1 d . . .
C34 C 1.1760(2) 0.3235(2) 0.95628(15) 0.0383(7) Uani 1 1 d . . .
H34 H 1.2100 0.3319 1.0108 0.046 Uiso 1 1 calc R . .
C35 C 1.2523(2) 0.3854(2) 0.91870(15) 0.0423(8) Uani 1 1 d . . .
H35 H 1.3401 0.4362 0.9474 0.051 Uiso 1 1 calc R . .
C36 C 1.2008(2) 0.3736(2) 0.83941(14) 0.0362(7) Uani 1 1 d . . .
H36 H 1.2520 0.4150 0.8126 0.043 Uiso 1 1 calc R . .
C37 C 0.5935(2) 0.03027(19) 0.89428(13) 0.0301(6) Uani 1 1 d . . .
H37A H 0.5371 0.0261 0.9348 0.036 Uiso 1 1 calc R . .
H37B H 0.5738 0.0869 0.8725 0.036 Uiso 1 1 calc R . .
Cl1 Cl 0.51581(6) -0.27545(5) 0.94046(3) 0.03407(16) Uani 1 1 d . . .
O11 O 0.4279(2) -0.22247(18) 0.91112(13) 0.0702(6) Uani 1 1 d . . .
O12 O 0.6339(2) -0.2630(2) 0.90722(14) 0.0905(8) Uani 1 1 d . . .
O13A O 0.4487(8) -0.3880(5) 0.8818(4) 0.110(3) Uani 0.390(3) 1 d P . .
O13B O 0.4617(4) -0.3855(3) 0.9371(3) 0.0773(14) Uani 0.610(3) 1 d P . .
O14A O 0.5109(7) -0.2687(6) 1.0171(3) 0.100(2) Uani 0.390(3) 1 d P . .
O14B O 0.5744(5) -0.2001(3) 1.0243(2) 0.0874(16) Uani 0.610(3) 1 d P . .
Cl2 Cl 0.76949(6) -0.26815(5) 0.39275(3) 0.03498(16) Uani 1 1 d . . .
O21 O 0.7553(2) -0.38207(14) 0.33556(10) 0.0508(6) Uani 1 1 d . . .
O22 O 0.67591(19) -0.27437(16) 0.44543(10) 0.0534(6) Uani 1 1 d . . .
O23 O 0.90408(18) -0.21650(16) 0.44372(11) 0.0564(6) Uani 1 1 d . . .
O24 O 0.7426(2) -0.19877(14) 0.34862(11) 0.0538(6) Uani 1 1 d . . .
C101 C 0.2455(3) -0.0314(2) 0.75397(15) 0.0419(7) Uani 1 1 d . . .
C102 C 0.2711(4) 0.0900(3) 0.7889(2) 0.0938(14) Uani 1 1 d . . .
O101 O 0.2239(3) -0.0872(2) 0.79299(17) 0.1146(11) Uani 1 1 d . . .
O102 O 0.2556(4) -0.0716(3) 0.6861(2) 0.1567(16) Uani 1 1 d . . .
O121 O 1.1235(6) -0.3741(10) 0.5719(6) 0.312(6) Uani 0.50 1 d P A -1
C121 C 1.0528(6) -0.4339(6) 0.5040(5) 0.079(3) Uani 0.50 1 d P A -1
C112 C 0.9044(6) -0.6146(6) 0.1944(5) 0.061(3) Uani 0.50 1 d P B -1
C111 C 0.9789(7) -0.5690(5) 0.1454(4) 0.064(2) Uani 0.50 1 d P B -1
O111 O 1.0664(4) -0.5421(4) 0.1403(3) 0.0853(15) Uani 0.50 1 d P B -1
O112 O 0.9316(7) -0.5958(5) 0.0854(4) 0.174(2) Uani 0.50 1 d P B -1
O131 O 0.9546(4) -0.5022(4) 0.4342(3) 0.0694(14) Uani 0.50 1 d P C -2
C131 C 1.0297(8) -0.4033(6) 0.4504(6) 0.129(3) Uani 0.50 1 d P C -2
C132 C 1.1242(7) -0.3303(6) 0.5188(5) 0.069(2) Uani 0.50 1 d P C -2
O114 O 1.0734(4) -0.4583(3) 0.2437(3) 0.0757(15) Uani 0.50 1 d P D -2
C113 C 1.0173(6) -0.5364(5) 0.1915(4) 0.0418(16) Uani 0.50 1 d P D -2
C114 C 0.8750(9) -0.6207(9) 0.1971(7) 0.098(4) Uani 0.50 1 d P D -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
_geom_angle_publ_flag
C21 Fe1 C1 113.42(9) . . ?
C21 Fe1 C25 41.57(9) . . ?
C1 Fe1 C25 107.38(9) . . ?
C21 Fe1 C5 107.26(9) . . ?
C1 Fe1 C5 41.69(9) . . ?
C25 Fe1 C5 131.63(9) . . ?
C21 Fe1 C22 41.21(9) . . ?
C1 Fe1 C22 145.95(8) . . ?
C25 Fe1 C22 69.34(10) . . ?
C5 Fe1 C22 114.04(9) . . ?
C21 Fe1 C2 145.90(9) . . ?
C1 Fe1 C2 41.12(8) . . ?
C25 Fe1 C2 114.18(10) . . ?
C5 Fe1 C2 69.42(9) . . ?
C22 Fe1 C2 172.11(9) . . ?
C21 Fe1 C4 131.93(10) . . ?
C1 Fe1 C4 68.72(9) . . ?
C25 Fe1 C4 171.37(8) . . ?
C5 Fe1 C4 40.47(9) . . ?
C22 Fe1 C4 109.27(10) . . ?
C2 Fe1 C4 68.36(10) . . ?
C21 Fe1 C24 68.59(9) . . ?
C1 Fe1 C24 131.68(10) . . ?
C25 Fe1 C24 40.17(8) . . ?
C5 Fe1 C24 171.08(9) . . ?
C22 Fe1 C24 68.47(9) . . ?
C2 Fe1 C24 109.26(9) . . ?
C4 Fe1 C24 148.00(9) . . ?
C21 Fe1 C23 68.37(9) . . ?
C1 Fe1 C23 171.50(10) . . ?
C25 Fe1 C23 68.06(9) . . ?
C5 Fe1 C23 146.64(10) . . ?
C22 Fe1 C23 40.44(9) . . ?
C2 Fe1 C23 133.13(9) . . ?
C4 Fe1 C23 116.80(10) . . ?
C24 Fe1 C23 40.34(10) . . ?
C21 Fe1 C3 171.85(10) . . ?
C1 Fe1 C3 68.02(9) . . ?
C25 Fe1 C3 146.46(10) . . ?
C5 Fe1 C3 68.12(9) . . ?
C22 Fe1 C3 133.48(10) . . ?
C2 Fe1 C3 40.04(10) . . ?
C4 Fe1 C3 40.32(10) . . ?
C24 Fe1 C3 116.95(9) . . ?
C23 Fe1 C3 111.48(9) . . ?
O2 Fe2 O1 85.60(6) . . ?
O2 Fe2 N3 90.94(6) . . ?
O1 Fe2 N3 173.70(6) . . ?
O2 Fe2 N23 172.18(7) . . ?
O1 Fe2 N23 88.72(6) . . ?
N3 Fe2 N23 95.20(7) . . ?
O2 Fe2 N2 86.72(6) . . ?
O1 Fe2 N2 98.12(6) . . ?
N3 Fe2 N2 76.40(7) . . ?
N23 Fe2 N2 99.41(7) . . ?
O2 Fe2 N22 98.12(6) . . ?
O1 Fe2 N22 87.19(6) . . ?
N3 Fe2 N22 98.52(7) . . ?
N23 Fe2 N22 76.20(7) . . ?
N2 Fe2 N22 173.10(6) . . ?
C6 O1 Fe2 130.67(14) . . ?
C26 O2 Fe2 132.29(13) . . ?
C6 N1 C7 122.69(17) . . ?
C8 N2 C12 119.19(18) . . ?
C8 N2 Fe2 125.82(15) . . ?
C12 N2 Fe2 112.07(14) . . ?
C17 N3 C13 117.6(2) . . ?
C17 N3 Fe2 126.73(17) . . ?
C13 N3 Fe2 115.66(15) . . ?
C26 N21 C37 123.2(2) . . ?
C28 N22 C32 118.70(19) . . ?
C28 N22 Fe2 126.01(13) . . ?
C32 N22 Fe2 112.83(15) . . ?
C27 N23 C33 119.04(18) . . ?
C27 N23 Fe2 125.31(14) . . ?
C33 N23 Fe2 115.63(14) . . ?
C2 C1 C5 108.2(2) . . ?
C2 C1 C6 128.9(2) . . ?
C5 C1 C6 122.44(19) . . ?
C2 C1 Fe1 70.79(12) . . ?
C5 C1 Fe1 69.68(12) . . ?
C6 C1 Fe1 119.53(16) . . ?
C3 C2 C1 107.3(2) . . ?
C3 C2 Fe1 70.82(15) . . ?
C1 C2 Fe1 68.09(13) . . ?
C2 C3 C4 109.1(2) . . ?
C2 C3 Fe1 69.14(14) . . ?
C4 C3 Fe1 69.47(14) . . ?
C5 C4 C3 107.9(2) . . ?
C5 C4 Fe1 68.47(14) . . ?
C3 C4 Fe1 70.22(14) . . ?
C4 C5 C1 107.5(2) . . ?
C4 C5 Fe1 71.06(13) . . ?
C1 C5 Fe1 68.63(12) . . ?
O1 C6 N1 121.9(2) . . ?
O1 C6 C1 120.0(2) . . ?
N1 C6 C1 118.04(18) . . ?
N1 C7 C8 114.34(18) . . ?
N2 C8 C9 121.7(2) . . ?
N2 C8 C7 117.43(18) . . ?
C9 C8 C7 120.8(2) . . ?
C10 C9 C8 119.2(2) . . ?
C11 C10 C9 119.1(2) . . ?
C10 C11 C12 119.4(2) . . ?
N2 C12 C11 121.4(2) . . ?
N2 C12 C13 116.64(19) . . ?
C11 C12 C13 122.0(2) . . ?
N3 C13 C14 121.8(2) . . ?
N3 C13 C12 115.0(2) . . ?
C14 C13 C12 123.1(2) . . ?
C15 C14 C13 119.6(2) . . ?
C14 C15 C16 118.7(3) . . ?
C17 C16 C15 118.6(2) . . ?
N3 C17 C16 123.5(2) . . ?
C22 C21 C25 107.79(18) . . ?
C22 C21 C26 129.1(2) . . ?
C25 C21 C26 122.7(2) . . ?
C22 C21 Fe1 70.17(13) . . ?
C25 C21 Fe1 69.63(13) . . ?
C26 C21 Fe1 119.80(15) . . ?
C23 C22 C21 107.6(2) . . ?
C23 C22 Fe1 71.20(14) . . ?
C21 C22 Fe1 68.62(13) . . ?
C22 C23 C24 108.4(2) . . ?
C22 C23 Fe1 68.36(12) . . ?
C24 C23 Fe1 69.74(12) . . ?
C25 C24 C23 108.0(2) . . ?
C25 C24 Fe1 68.20(12) . . ?
C23 C24 Fe1 69.92(13) . . ?
C24 C25 C21 108.2(2) . . ?
C24 C25 Fe1 71.63(14) . . ?
C21 C25 Fe1 68.80(13) . . ?
O2 C26 N21 121.53(18) . . ?
O2 C26 C21 120.14(19) . . ?
N21 C26 C21 118.3(2) . . ?
N23 C27 C36 123.2(2) . . ?
N22 C28 C29 121.9(2) . . ?
N22 C28 C37 116.9(2) . . ?
C29 C28 C37 121.1(2) . . ?
C28 C29 C30 119.2(2) . . ?
C29 C30 C31 119.5(2) . . ?
C32 C31 C30 118.7(2) . . ?
N22 C32 C31 122.0(2) . . ?
N22 C32 C33 115.4(2) . . ?
C31 C32 C33 122.6(2) . . ?
N23 C33 C34 121.6(2) . . ?
N23 C33 C32 116.34(18) . . ?
C34 C33 C32 122.1(2) . . ?
C35 C34 C33 118.4(2) . . ?
C34 C35 C36 120.3(2) . . ?
C27 C36 C35 117.4(2) . . ?
N21 C37 C28 114.2(2) . . ?
O14A Cl1 O13B 71.7(3) . . ?
O14A Cl1 O13A 111.2(4) . . ?
O13B Cl1 O13A 40.2(3) . . ?
O14A Cl1 O11 112.7(3) . . ?
O13B Cl1 O11 118.6(2) . . ?
O13A Cl1 O11 95.7(4) . . ?
O14A Cl1 O12 126.6(3) . . ?
O13B Cl1 O12 113.0(2) . . ?
O13A Cl1 O12 94.7(3) . . ?
O11 Cl1 O12 109.95(14) . . ?
O14A Cl1 O14B 39.2(3) . . ?
O13B Cl1 O14B 108.7(3) . . ?
O13A Cl1 O14B 148.9(4) . . ?
O11 Cl1 O14B 105.0(2) . . ?
O12 Cl1 O14B 99.6(2) . . ?
O13B O13A Cl1 68.3(4) . . ?
O13A O13B Cl1 71.5(4) . . ?
O13A O13B O14A 123.3(5) . . ?
Cl1 O13B O14A 52.9(3) . . ?
O14B O14A Cl1 75.4(5) . . ?
O14B O14A O13B 127.3(6) . . ?
Cl1 O14A O13B 55.4(2) . . ?
O14A O14B Cl1 65.3(4) . . ?
O24 Cl2 O21 109.70(11) . . ?
O24 Cl2 O23 109.52(12) . . ?
O21 Cl2 O23 110.40(12) . . ?
O24 Cl2 O22 109.96(13) . . ?
O21 Cl2 O22 109.31(12) . . ?
O23 Cl2 O22 107.93(11) . . ?
O102 C101 O101 121.4(3) . . ?
O102 C101 C102 116.8(3) . . ?
O101 C101 C102 121.6(3) . . ?
O111 C111 O112 97.9(9) . . ?
O111 C111 C112 141.8(8) . . ?
O112 C111 C112 116.0(7) . . ?
C111 O111 O112 43.4(5) . . ?
C111 O112 O111 38.6(5) . . ?
O131 C131 C132 130.0(9) . . ?
O114 C113 C114 120.2(7) . . ?
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 C21 2.014(2) . ?
Fe1 C1 2.019(2) . ?
Fe1 C25 2.025(2) . ?
Fe1 C5 2.033(2) . ?
Fe1 C22 2.034(2) . ?
Fe1 C2 2.055(2) . ?
Fe1 C4 2.067(2) . ?
Fe1 C24 2.069(2) . ?
Fe1 C23 2.072(2) . ?
Fe1 C3 2.077(3) . ?
Fe2 O2 2.0968(14) . ?
Fe2 O1 2.1323(16) . ?
Fe2 N3 2.148(2) . ?
Fe2 N23 2.1488(17) . ?
Fe2 N2 2.1868(18) . ?
Fe2 N22 2.1928(18) . ?
O1 C6 1.261(2) . ?
O2 C26 1.259(3) . ?
N1 C6 1.323(3) . ?
N1 C7 1.462(3) . ?
N2 C8 1.341(3) . ?
N2 C12 1.354(3) . ?
N3 C17 1.342(3) . ?
N3 C13 1.354(3) . ?
N21 C26 1.328(3) . ?
N21 C37 1.465(3) . ?
N22 C28 1.348(3) . ?
N22 C32 1.358(3) . ?
N23 C27 1.340(3) . ?
N23 C33 1.342(3) . ?
C1 C2 1.431(3) . ?
C1 C5 1.442(3) . ?
C1 C6 1.472(3) . ?
C2 C3 1.415(4) . ?
C3 C4 1.428(4) . ?
C4 C5 1.418(3) . ?
C7 C8 1.508(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.387(4) . ?
C10 C11 1.377(3) . ?
C11 C12 1.393(3) . ?
C12 C13 1.486(3) . ?
C13 C14 1.381(3) . ?
C14 C15 1.373(4) . ?
C15 C16 1.387(4) . ?
C16 C17 1.367(4) . ?
C21 C22 1.425(3) . ?
C21 C25 1.433(3) . ?
C21 C26 1.473(3) . ?
C22 C23 1.420(3) . ?
C23 C24 1.428(4) . ?
C24 C25 1.407(3) . ?
C27 C36 1.376(3) . ?
C28 C29 1.375(3) . ?
C28 C37 1.507(3) . ?
C29 C30 1.381(3) . ?
C30 C31 1.387(4) . ?
C31 C32 1.377(3) . ?
C32 C33 1.487(3) . ?
C33 C34 1.387(3) . ?
C34 C35 1.386(4) . ?
C35 C36 1.387(3) . ?
Cl1 O14A 1.341(6) . ?
Cl1 O13B 1.385(3) . ?
Cl1 O13A 1.414(6) . ?
Cl1 O11 1.419(2) . ?
Cl1 O12 1.427(2) . ?
Cl1 O14B 1.428(3) . ?
O13A O13B 0.962(8) . ?
O13B O14A 1.597(7) . ?
O14A O14B 0.933(8) . ?
Cl2 O24 1.435(2) . ?
Cl2 O21 1.4371(18) . ?
Cl2 O23 1.4371(18) . ?
Cl2 O22 1.438(2) . ?
C101 O102 1.165(4) . ?
C101 O101 1.167(4) . ?
C101 C102 1.425(4) . ?
O121 C121 1.213(10) . ?
C112 C111 1.420(12) . ?
C111 O111 0.924(8) . ?
C111 O112 1.017(9) . ?
O111 O112 1.465(8) . ?
O131 C131 1.249(9) . ?
C131 C132 1.349(10) . ?
O114 C113 1.082(6) . ?
C113 C114 1.660(11) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N21 H21N O11 0.88 2.13 2.923(3) 150.0 .
N1 H1N O23 0.88 2.27 3.000(3) 140.1 .
