#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:41:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179123 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/85/4308522.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_4308522
loop_
_publ_author_name
'Sergey V. Kryatov'
'Sonia Taktak'
'Ivan V. Korendovych'
'Elena V. Rybak-Akimova'
'József Kaizer'
'Stéphane Torelli'
'Xiaopeng Shan'
'Sanjay Mandal'
'Vicki L. MacMurdo'
'Antoni Mairata i Payeras'
'Lawrence Que'
_publ_contact_author_name        'Lawrence Que Jr'
_publ_section_title
;
Dioxygen Binding to Complexes with FeII2(μ-OH)2 Cores: Steric Control of
Activation Barriers and O2-Adduct Formation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              85
_journal_page_last               99
_journal_paper_doi               10.1021/ic0485312
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C58 H54 Fe2 N8 O2, 2(Cl O4)'
_chemical_formula_sum            'C58 H54 Cl2 Fe2 N8 O10'
_chemical_formula_weight         1205.69
_chemical_name_common            02268
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.518(8)
_cell_length_b                   18.87(1)
_cell_length_c                   21.64(1)
_cell_measurement_reflns_used    3525
_cell_measurement_temperature    173(2)
_cell_volume                     5520(5)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52330
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.900068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4899
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0587
_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)+(0.0282P)²+17.5060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                4296
_reflns_number_total             4899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0485312si20041025_103940_6.cif
_cod_data_source_block           02268
_cod_original_cell_volume        5519(6)
_cod_database_code               4308522
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 1.11012(3) -0.02598(2) 0.99860(2) 0.02134(13) Uani 1 1 d . . .
O1 O 0.98947(16) -0.03072(12) 0.94647(10) 0.0263(5) Uani 1 1 d . . .
H1C H 0.9797 -0.0527 0.9074 0.032 Uiso 1 1 calc R . .
N1 N 1.2344(2) -0.00818(14) 1.06628(12) 0.0232(6) Uani 1 1 d . . .
C1 C 1.3233(2) -0.04732(18) 1.04320(15) 0.0256(7) Uani 1 1 d . . .
H1A H 1.3417 -0.0273 1.0025 0.031 Uiso 1 1 calc R . .
H1B H 1.3041 -0.0973 1.0363 0.031 Uiso 1 1 calc R . .
C2 C 1.4138(2) -0.04644(18) 1.08390(15) 0.0257(8) Uani 1 1 d . . .
C3 C 1.4795(3) 0.0096(2) 1.08279(18) 0.0335(9) Uani 1 1 d . . .
H3A H 1.4682 0.0482 1.0555 0.040 Uiso 1 1 calc R . .
C4 C 1.5618(3) 0.0100(2) 1.12113(19) 0.0409(10) Uani 1 1 d . . .
H4A H 1.6053 0.0496 1.1208 0.049 Uiso 1 1 calc R . .
C5 C 1.5809(3) -0.0463(2) 1.15966(18) 0.0394(10) Uani 1 1 d . . .
H5A H 1.6375 -0.0457 1.1857 0.047 Uiso 1 1 calc R . .
C6 C 1.5177(3) -0.1034(2) 1.16034(17) 0.0351(9) Uani 1 1 d . . .
H6A H 1.5313 -0.1429 1.1862 0.042 Uiso 1 1 calc R . .
C7 C 1.4342(3) -0.10332(19) 1.12313(16) 0.0286(8) Uani 1 1 d . . .
H7A H 1.3902 -0.1426 1.1244 0.034 Uiso 1 1 calc R . .
C8 C 1.2504(3) 0.06861(17) 1.06860(15) 0.0253(7) Uani 1 1 d . . .
H8A H 1.3147 0.0786 1.0887 0.030 Uiso 1 1 calc R . .
H8B H 1.1977 0.0909 1.0938 0.030 Uiso 1 1 calc R . .
C9 C 1.2499(2) 0.10027(17) 1.00486(16) 0.0261(7) Uani 1 1 d . . .
C10 C 1.3066(3) 0.16082(19) 0.99178(18) 0.0342(9) Uani 1 1 d . . .
H10A H 1.3483 0.1806 1.0226 0.041 Uiso 1 1 calc R . .
C11 C 1.3015(3) 0.1909(2) 0.93485(19) 0.0399(10) Uani 1 1 d . . .
H11A H 1.3398 0.2318 0.9257 0.048 Uiso 1 1 calc R . .
C12 C 1.2397(3) 0.16151(19) 0.88967(17) 0.0332(9) Uani 1 1 d . . .
C13 C 1.2292(3) 0.1896(2) 0.82908(18) 0.0396(10) Uani 1 1 d . . .
H13A H 1.2657 0.2307 0.8178 0.048 Uiso 1 1 calc R . .
C14 C 1.1683(3) 0.1591(2) 0.78704(18) 0.0395(10) Uani 1 1 d . . .
H14A H 1.1619 0.1789 0.7469 0.047 Uiso 1 1 calc R . .
C15 C 1.1149(3) 0.0981(2) 0.80295(17) 0.0347(9) Uani 1 1 d . . .
H15A H 1.0733 0.0764 0.7731 0.042 Uiso 1 1 calc R . .
C16 C 1.1219(3) 0.06944(19) 0.86093(16) 0.0281(8) Uani 1 1 d . . .
H16A H 1.0844 0.0285 0.8712 0.034 Uiso 1 1 calc R . .
C17 C 1.1843(2) 0.10038(18) 0.90538(16) 0.0262(8) Uani 1 1 d . . .
N2 N 1.1912(2) 0.07025(14) 0.96358(13) 0.0241(6) Uani 1 1 d . . .
C18 C 1.2002(2) -0.03604(18) 1.12621(14) 0.0237(7) Uani 1 1 d . . .
H18A H 1.1555 -0.0011 1.1458 0.028 Uiso 1 1 calc R . .
H18B H 1.2578 -0.0428 1.1538 0.028 Uiso 1 1 calc R . .
C19 C 1.1465(2) -0.10536(18) 1.11906(15) 0.0235(7) Uani 1 1 d . . .
C20 C 1.1393(3) -0.15122(19) 1.17024(16) 0.0304(8) Uani 1 1 d . . .
H20A H 1.1725 -0.1404 1.2078 0.037 Uiso 1 1 calc R . .
C21 C 1.0843(3) -0.2111(2) 1.16530(16) 0.0321(8) Uani 1 1 d . . .
H21A H 1.0783 -0.2424 1.1994 0.039 Uiso 1 1 calc R . .
C22 C 1.0359(3) -0.22635(18) 1.10886(16) 0.0275(8) Uani 1 1 d . . .
C23 C 0.9751(3) -0.28662(19) 1.10085(18) 0.0341(9) Uani 1 1 d . . .
H23A H 0.9660 -0.3189 1.1341 0.041 Uiso 1 1 calc R . .
C24 C 0.9294(3) -0.2986(2) 1.04574(18) 0.0375(9) Uani 1 1 d . . .
H24A H 0.8877 -0.3387 1.0409 0.045 Uiso 1 1 calc R . .
C25 C 0.9437(3) -0.2519(2) 0.99604(19) 0.0351(8) Uani 1 1 d . . .
H25A H 0.9121 -0.2611 0.9577 0.042 Uiso 1 1 calc R . .
C26 C 1.0021(3) -0.19354(18) 1.00194(17) 0.0288(7) Uani 1 1 d . . .
H26A H 1.0115 -0.1627 0.9678 0.035 Uiso 1 1 calc R . .
C27 C 1.0488(2) -0.17899(17) 1.05888(15) 0.0234(7) Uani 1 1 d . . .
N3 N 1.10416(19) -0.11788(14) 1.06507(12) 0.0220(6) Uani 1 1 d . . .
N4 N 1.1909(2) -0.08917(17) 0.92368(15) 0.0329(7) Uani 1 1 d . . .
C28 C 1.1999(3) -0.0983(2) 0.8720(2) 0.0357(9) Uani 1 1 d . . .
C29 C 1.2110(4) -0.1065(3) 0.80489(19) 0.0553(12) Uani 1 1 d . . .
H29A H 1.2757 -0.1275 0.7958 0.083 Uiso 1 1 calc R . .
H29B H 1.2060 -0.0600 0.7850 0.083 Uiso 1 1 calc R . .
H29C H 1.1586 -0.1376 0.7892 0.083 Uiso 1 1 calc R . .
Cl1 Cl 0.9413(2) -0.17591(14) 0.81052(12) 0.0420(4) Uani 0.911(9) 1 d PD A 1
O2 O 0.9576(3) -0.1055(2) 0.8321(2) 0.0679(14) Uani 0.911(9) 1 d PD A 1
O3 O 1.0265(4) -0.2179(2) 0.8229(3) 0.0888(17) Uani 0.911(9) 1 d PD A 1
O4 O 0.9274(4) -0.1746(3) 0.74612(16) 0.0843(16) Uani 0.911(9) 1 d PD A 1
O5 O 0.8570(4) -0.2063(3) 0.8395(3) 0.099(2) Uani 0.911(9) 1 d PD A 1
Cl1' Cl 0.928(2) -0.1712(15) 0.8034(13) 0.0420(4) Uani 0.089(9) 1 d PD A 5
O2' O 0.962(4) -0.133(3) 0.8560(17) 0.0679(14) Uani 0.089(9) 1 d PD A 5
O3' O 0.984(4) -0.2351(18) 0.803(3) 0.0888(17) Uani 0.089(9) 1 d PD A 5
O4' O 0.948(4) -0.134(3) 0.7478(15) 0.0843(16) Uani 0.089(9) 1 d PD A 5
O5' O 0.825(2) -0.183(3) 0.808(3) 0.099(2) Uani 0.089(9) 1 d PD A 5
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
O1 Fe1 O1 79.46(11) . 5_757 ?
O1 Fe1 N2 104.17(10) . . ?
O1 Fe1 N2 95.28(10) 5_757 . ?
O1 Fe1 N1 171.25(10) . . ?
O1 Fe1 N1 91.97(10) 5_757 . ?
N2 Fe1 N1 74.69(10) . . ?
O1 Fe1 N3 107.37(10) . . ?
O1 Fe1 N3 90.45(10) 5_757 . ?
N2 Fe1 N3 148.46(10) . . ?
N1 Fe1 N3 74.14(10) . . ?
O1 Fe1 N4 88.06(11) . . ?
O1 Fe1 N4 167.50(10) 5_757 . ?
N2 Fe1 N4 87.10(11) . . ?
N1 Fe1 N4 100.49(11) . . ?
N3 Fe1 N4 93.91(11) . . ?
Fe1 O1 Fe1 100.54(11) . 5_757 ?
Fe1 O1 H1C 129.7 . . ?
Fe1 O1 H1C 129.7 5_757 . ?
C8 N1 C18 111.6(3) . . ?
C8 N1 C1 112.4(3) . . ?
C18 N1 C1 111.7(3) . . ?
C8 N1 Fe1 106.2(2) . . ?
C18 N1 Fe1 106.55(19) . . ?
C1 N1 Fe1 107.95(19) . . ?
N1 C1 C2 116.8(3) . . ?
N1 C1 H1A 108.1 . . ?
C2 C1 H1A 108.1 . . ?
N1 C1 H1B 108.1 . . ?
C2 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C3 C2 C7 118.2(3) . . ?
C3 C2 C1 121.3(3) . . ?
C7 C2 C1 120.5(3) . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C2 121.0(3) . . ?
C6 C7 H7A 119.5 . . ?
C2 C7 H7A 119.5 . . ?
N1 C8 C9 111.1(3) . . ?
N1 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N2 C9 C10 122.7(3) . . ?
N2 C9 C8 116.9(3) . . ?
C10 C9 C8 120.4(3) . . ?
C11 C10 C9 119.7(3) . . ?
C11 C10 H10A 120.2 . . ?
C9 C10 H10A 120.2 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C11 C12 C17 118.1(3) . . ?
C11 C12 C13 123.7(4) . . ?
C17 C12 C13 118.2(4) . . ?
C14 C13 C12 121.4(4) . . ?
C14 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
N2 C17 C16 119.5(3) . . ?
N2 C17 C12 121.1(3) . . ?
C16 C17 C12 119.4(3) . . ?
C9 N2 C17 118.6(3) . . ?
C9 N2 Fe1 114.2(2) . . ?
C17 N2 Fe1 127.2(2) . . ?
N1 C18 C19 111.8(3) . . ?
N1 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
N1 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
N3 C19 C20 123.7(3) . . ?
N3 C19 C18 117.1(3) . . ?
C20 C19 C18 119.2(3) . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 H20A 120.4 . . ?
C19 C20 H20A 120.4 . . ?
C20 C21 C22 119.4(3) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C27 C22 C23 119.1(3) . . ?
C27 C22 C21 118.3(3) . . ?
C23 C22 C21 122.6(3) . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C26 C25 C24 121.0(4) . . ?
C26 C25 H25A 119.5 . . ?
C24 C25 H25A 119.5 . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
N3 C27 C26 119.3(3) . . ?
N3 C27 C22 121.3(3) . . ?
C26 C27 C22 119.4(3) . . ?
C19 N3 C27 118.0(3) . . ?
C19 N3 Fe1 114.2(2) . . ?
C27 N3 Fe1 126.8(2) . . ?
C28 N4 Fe1 145.6(3) . . ?
N4 C28 C29 177.3(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 Cl1 O5 109.7(4) . . ?
O4 Cl1 O3 107.7(3) . . ?
O5 Cl1 O3 109.9(3) . . ?
O4 Cl1 O2 109.2(3) . . ?
O5 Cl1 O2 110.9(3) . . ?
O3 Cl1 O2 109.4(3) . . ?
O4' Cl1' O5' 109(2) . . ?
O4' Cl1' O2' 112(2) . . ?
O5' Cl1' O2' 111(2) . . ?
O4' Cl1' O3' 108(2) . . ?
O5' Cl1' O3' 112(2) . . ?
O2' Cl1' O3' 105(2) . . ?
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 O1 1.985(2) . ?
Fe1 O1 2.090(2) 5_757 ?
Fe1 N2 2.252(3) . ?
Fe1 N1 2.254(3) . ?
Fe1 N3 2.254(3) . ?
Fe1 N4 2.290(3) . ?
O1 Fe1 2.090(2) 5_757 ?
O1 H1C 0.9500 . ?
N1 C8 1.466(4) . ?
N1 C18 1.474(4) . ?
N1 C1 1.497(4) . ?
C1 C2 1.508(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.381(5) . ?
C2 C7 1.396(5) . ?
C3 C4 1.388(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.375(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.387(5) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.503(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.322(4) . ?
C9 C10 1.405(5) . ?
C10 C11 1.358(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.400(5) . ?
C11 H11A 0.9500 . ?
C12 C17 1.417(5) . ?
C12 C13 1.421(5) . ?
C13 C14 1.356(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.401(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.369(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.406(5) . ?
C16 H16A 0.9500 . ?
C17 N2 1.385(4) . ?
C18 C19 1.503(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 N3 1.323(4) . ?
C19 C20 1.409(5) . ?
C20 C21 1.356(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.415(5) . ?
C21 H21A 0.9500 . ?
C22 C27 1.413(5) . ?
C22 C23 1.414(5) . ?
C23 C24 1.361(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.404(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.360(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.411(5) . ?
C26 H26A 0.9500 . ?
C27 N3 1.381(4) . ?
N4 C28 1.138(5) . ?
C28 C29 1.468(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Cl1 O4 1.406(4) . ?
Cl1 O5 1.420(4) . ?
Cl1 O3 1.424(4) . ?
Cl1 O2 1.425(4) . ?
Cl1' O4' 1.416(7) . ?
Cl1' O5' 1.417(8) . ?
Cl1' O2' 1.420(7) . ?
Cl1' O3' 1.420(7) . ?
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
O1 H1C O2 0.95 1.93 2.882(5) 174.6 .
O1 H1C O2' 0.95 1.90 2.78(3) 152.5 .
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
O1 Fe1 O1 Fe1 0.0 5_757 . . 5_757 ?
N2 Fe1 O1 Fe1 -92.84(11) . . . 5_757 ?
N1 Fe1 O1 Fe1 -11.4(7) . . . 5_757 ?
N3 Fe1 O1 Fe1 87.15(11) . . . 5_757 ?
N4 Fe1 O1 Fe1 -179.36(11) . . . 5_757 ?
O1 Fe1 N1 C8 -51.5(7) . . . . ?
O1 Fe1 N1 C8 -62.7(2) 5_757 . . . ?
N2 Fe1 N1 C8 32.2(2) . . . . ?
N3 Fe1 N1 C8 -152.6(2) . . . . ?
N4 Fe1 N1 C8 116.2(2) . . . . ?
O1 Fe1 N1 C18 67.7(7) . . . . ?
O1 Fe1 N1 C18 56.4(2) 5_757 . . . ?
N2 Fe1 N1 C18 151.4(2) . . . . ?
N3 Fe1 N1 C18 -33.47(19) . . . . ?
N4 Fe1 N1 C18 -124.6(2) . . . . ?
O1 Fe1 N1 C1 -172.2(6) . . . . ?
O1 Fe1 N1 C1 176.5(2) 5_757 . . . ?
N2 Fe1 N1 C1 -88.5(2) . . . . ?
N3 Fe1 N1 C1 86.6(2) . . . . ?
N4 Fe1 N1 C1 -4.5(2) . . . . ?
C8 N1 C1 C2 67.0(4) . . . . ?
C18 N1 C1 C2 -59.4(4) . . . . ?
Fe1 N1 C1 C2 -176.2(2) . . . . ?
N1 C1 C2 C3 -83.2(4) . . . . ?
N1 C1 C2 C7 97.9(4) . . . . ?
C7 C2 C3 C4 -2.0(5) . . . . ?
C1 C2 C3 C4 179.1(3) . . . . ?
C2 C3 C4 C5 1.9(6) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C5 C6 C7 -1.3(6) . . . . ?
C5 C6 C7 C2 1.2(5) . . . . ?
C3 C2 C7 C6 0.5(5) . . . . ?
C1 C2 C7 C6 179.4(3) . . . . ?
C18 N1 C8 C9 -160.0(3) . . . . ?
C1 N1 C8 C9 73.6(3) . . . . ?
Fe1 N1 C8 C9 -44.2(3) . . . . ?
N1 C8 C9 N2 32.9(4) . . . . ?
N1 C8 C9 C10 -149.8(3) . . . . ?
N2 C9 C10 C11 0.5(6) . . . . ?
C8 C9 C10 C11 -176.7(3) . . . . ?
C9 C10 C11 C12 0.1(6) . . . . ?
C10 C11 C12 C17 -0.2(6) . . . . ?
C10 C11 C12 C13 179.6(4) . . . . ?
C11 C12 C13 C14 180.0(4) . . . . ?
C17 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C13 C14 C15 C16 1.2(6) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C15 C16 C17 N2 -179.4(3) . . . . ?
C15 C16 C17 C12 0.1(5) . . . . ?
C11 C12 C17 N2 -0.3(5) . . . . ?
C13 C12 C17 N2 179.9(3) . . . . ?
C11 C12 C17 C16 -179.7(3) . . . . ?
C13 C12 C17 C16 0.5(5) . . . . ?
C10 C9 N2 C17 -1.0(5) . . . . ?
C8 C9 N2 C17 176.3(3) . . . . ?
C10 C9 N2 Fe1 180.0(3) . . . . ?
C8 C9 N2 Fe1 -2.7(4) . . . . ?
C16 C17 N2 C9 -179.7(3) . . . . ?
C12 C17 N2 C9 0.9(5) . . . . ?
C16 C17 N2 Fe1 -0.8(4) . . . . ?
C12 C17 N2 Fe1 179.8(2) . . . . ?
O1 Fe1 N2 C9 154.2(2) . . . . ?
O1 Fe1 N2 C9 73.7(2) 5_757 . . . ?
N1 Fe1 N2 C9 -16.9(2) . . . . ?
N3 Fe1 N2 C9 -25.8(3) . . . . ?
N4 Fe1 N2 C9 -118.6(2) . . . . ?
O1 Fe1 N2 C17 -24.8(3) . . . . ?
O1 Fe1 N2 C17 -105.2(3) 5_757 . . . ?
N1 Fe1 N2 C17 164.2(3) . . . . ?
N3 Fe1 N2 C17 155.2(2) . . . . ?
N4 Fe1 N2 C17 62.5(3) . . . . ?
C8 N1 C18 C19 157.6(3) . . . . ?
C1 N1 C18 C19 -75.7(3) . . . . ?
Fe1 N1 C18 C19 42.0(3) . . . . ?
N1 C18 C19 N3 -25.4(4) . . . . ?
N1 C18 C19 C20 158.0(3) . . . . ?
N3 C19 C20 C21 -1.5(5) . . . . ?
C18 C19 C20 C21 174.8(3) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C20 C21 C22 C27 1.4(5) . . . . ?
C20 C21 C22 C23 -178.1(3) . . . . ?
C27 C22 C23 C24 -0.2(5) . . . . ?
C21 C22 C23 C24 179.4(4) . . . . ?
C22 C23 C24 C25 1.1(6) . . . . ?
C23 C24 C25 C26 -0.8(6) . . . . ?
C24 C25 C26 C27 -0.5(6) . . . . ?
C25 C26 C27 N3 -177.0(3) . . . . ?
C25 C26 C27 C22 1.5(5) . . . . ?
C23 C22 C27 N3 177.3(3) . . . . ?
C21 C22 C27 N3 -2.2(5) . . . . ?
C23 C22 C27 C26 -1.1(5) . . . . ?
C21 C22 C27 C26 179.3(3) . . . . ?
C20 C19 N3 C27 0.8(5) . . . . ?
C18 C19 N3 C27 -175.6(3) . . . . ?
C20 C19 N3 Fe1 170.6(3) . . . . ?
C18 C19 N3 Fe1 -5.7(4) . . . . ?
C26 C27 N3 C19 179.6(3) . . . . ?
C22 C27 N3 C19 1.1(4) . . . . ?
C26 C27 N3 Fe1 11.1(4) . . . . ?
C22 C27 N3 Fe1 -167.3(2) . . . . ?
O1 Fe1 N3 C19 -148.7(2) . . . . ?
O1 Fe1 N3 C19 -69.6(2) 5_757 . . . ?
N2 Fe1 N3 C19 31.3(3) . . . . ?
N1 Fe1 N3 C19 22.3(2) . . . . ?
N4 Fe1 N3 C19 122.1(2) . . . . ?
O1 Fe1 N3 C27 20.1(3) . . . . ?
O1 Fe1 N3 C27 99.2(3) 5_757 . . . ?
N2 Fe1 N3 C27 -159.9(2) . . . . ?
N1 Fe1 N3 C27 -168.9(3) . . . . ?
N4 Fe1 N3 C27 -69.0(3) . . . . ?
O1 Fe1 N4 C28 37.1(5) . . . . ?
O1 Fe1 N4 C28 34.2(9) 5_757 . . . ?
N2 Fe1 N4 C28 -67.2(5) . . . . ?
N1 Fe1 N4 C28 -141.0(5) . . . . ?
N3 Fe1 N4 C28 144.4(5) . . . . ?
Fe1 N4 C28 C29 38(10) . . . . ?
