#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006197.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006197
loop_
_publ_author_name
'Elerman, Y.'
'Kabak, M.'
'\"Ulk\"u, D.'
_publ_section_title
;
 A Five-Coordinated Monomer of
 Chloro[<i>N</i>,<i>N</i>'-(di-2-hydroxy-1-naphthylidene)-1,2-diaminobenzene]iron(III)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              712
_journal_page_last               714
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Fe Cl(C28 H18 N2 O2)] , C4 H8 O2'
_chemical_formula_moiety         '[Fe Cl(C28 H18 N2 O2)] , C4 H8 O2'
_chemical_formula_sum            'C32 H26 Cl Fe N2 O4'
_chemical_formula_weight         593.85
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                94.431(10)
_cell_angle_beta                 101.179(11)
_cell_angle_gamma                99.730(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3218(7)
_cell_length_b                   9.5837(5)
_cell_length_c                   15.5376(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      3
_cell_volume                     1333.44(16)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Frenz, 1985)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w /2\q'
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.054
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2161
_diffrn_reflns_theta_max         23.1
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        6.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type
'\y scan (Kopfmann & Huber, 1968; North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      none
_exptl_crystal_description       needle
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.452
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.143
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         2161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_restrained_S_obs      1.150
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_obs          0.067
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0951P)^2^+2.6167P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.165
_refine_ls_wR_factor_obs         0.160
_reflns_number_observed          2023
_reflns_number_total             2161
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    cf1079.cif
_[local]_cod_data_source_block   I
_cod_original_cell_volume        1333.44(2)
_cod_database_code               2006197
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.0435(7) 0.0280(6) 0.0395(7) 0.0024(5) 0.0199(5) -0.0049(5)
Cl1 0.066(2) 0.056(2) 0.076(2) 0.0251(13) 0.0200(14) 0.0132(13)
O1 0.057(4) 0.039(3) 0.037(3) -0.006(3) 0.021(3) -0.006(3)
O2 0.059(3) 0.037(3) 0.044(3) -0.001(3) 0.032(3) -0.003(3)
N1 0.037(4) 0.029(4) 0.028(4) 0.005(3) 0.010(3) -0.003(3)
N2 0.034(3) 0.028(4) 0.031(4) 0.003(3) 0.010(3) 0.001(3)
C1 0.045(5) 0.030(4) 0.029(5) 0.014(4) 0.014(4) 0.004(4)
C2 0.043(5) 0.034(5) 0.048(5) 0.006(4) 0.014(4) -0.002(4)
C3 0.046(5) 0.040(5) 0.032(5) 0.014(4) -0.001(4) -0.009(4)
C4 0.036(4) 0.038(5) 0.038(5) 0.012(4) 0.010(4) -0.001(4)
C5 0.064(6) 0.045(6) 0.039(5) 0.015(5) 0.026(5) 0.005(4)
C6 0.066(6) 0.067(7) 0.036(5) 0.029(5) 0.019(5) 0.009(5)
C7 0.058(6) 0.050(6) 0.049(6) -0.001(5) 0.026(5) 0.017(5)
C8 0.052(5) 0.051(6) 0.048(6) 0.006(5) 0.022(5) 0.004(5)
C9 0.034(4) 0.022(4) 0.043(5) 0.003(4) 0.011(4) -0.001(4)
C10 0.043(5) 0.028(4) 0.036(5) 0.015(4) 0.021(4) 0.009(4)
C11 0.035(4) 0.033(5) 0.047(5) 0.012(4) 0.015(4) 0.005(4)
C12 0.036(4) 0.031(5) 0.035(5) 0.003(4) 0.013(4) -0.001(4)
C13 0.053(5) 0.029(5) 0.037(5) 0.002(4) 0.019(4) -0.004(4)
C14 0.059(6) 0.040(5) 0.043(5) -0.011(5) 0.013(5) -0.004(4)
C15 0.064(6) 0.035(5) 0.044(6) -0.006(5) 0.017(5) -0.017(4)
C16 0.058(6) 0.043(6) 0.046(6) -0.001(5) 0.019(5) -0.012(5)
C17 0.040(5) 0.025(4) 0.033(5) 0.007(4) 0.004(4) -0.003(4)
C18 0.043(5) 0.032(5) 0.034(5) 0.009(4) 0.015(4) -0.001(4)
C19 0.038(5) 0.048(5) 0.033(5) 0.013(4) 0.013(4) 0.006(4)
C20 0.035(5) 0.054(6) 0.031(5) 0.016(4) 0.003(4) 0.001(4)
C21 0.051(5) 0..076(7) 0.044(6) 0.020(5) 0.016(5) -0.005(5)
C22 0.079(7) 0.092(8) 0.035(6) 0.033(6) 0.027(5) -0.004(5)
C23 0.074(7) 0.120(10) 0.062(7) 0.032(7) 0.049(6) 0.012(7)
C24 0.057(6) 0.093(8) 0.053(6) 0.000(6) 0.022(5) 0.015(6)
C25 0.045(5) 0.063(6) 0.043(5) 0.006(5) 0.022(4) 0.009(5)
C26 0.042(5) 0.063(6) 0.052(6) -0.012(5) 0.020(5) -0.001(5)
C27 0.042(5) 0.051(6) 0.038(5) -0.002(4) 0.010(4) 0.008(4)
C28 0.040(5) 0.044(5) 0.036(5) 0.003(4) 0.006(4) -0.005(4)
O3 0.053(4) 0.049(4) 0.096(5) 0.007(3) 0.032(4) 0.022(4)
C29 0.059(6) 0.051(6) 0.056(6) 0.018(5) 0.015(5) 0.009(5)
C30 0.035(5) 0.060(6) 0.087(8) 0.011(5) 0.018(5) 0.016(6)
O4 0.105(6) 0.120(7) 0.055(5) 0.035(6) -0.003(5) -0.034(5)
C31 0.097(9) 0.071(8) 0.098(10) 0.025(7) 0.024(8) 0.001(7)
C32 0.114(10) 0.128(11) 0.072(9) 0.063(9) 0.036(8) 0.043(8)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
Fe1 0.05367(13) 0.83167(13) 0.67072(8) 0.0364(4) Uani d 1 Fe
Cl1 0.2431(3) 0.7491(3) 0.7472(2) 0.0633(7) Uani d 1 Cl
O1 0.0063(6) 0.7420(6) 0.5529(3) 0.045(2) Uani d 1 O
O2 -0.1240(6) 0.7342(6) 0.6996(4) 0.045(2) Uani d 1 O
N1 0.1616(7) 1.0042(6) 0.6214(4) 0.031(2) Uani d 1 N
N2 0.0296(6) 1.0049(6) 0.7545(4) 0.031(2) Uani d 1 N
C1 0.0745(9) 0.7566(8) 0.4863(5) 0.033(2) Uani d 1 C
C2 0.0435(9) 0.6415(9) 0.4176(6) 0.042(2) Uani d 1 C
H2 -0.0248 0.5602 0.4207 0.100 Uiso calc 1 H
C3 0.1100(9) 0.6473(9) 0.3488(5) 0.041(2) Uani d 1 C
H3 0.0879 0.5694 0.3057 0.100 Uiso calc 1 H
C4 0.2147(8) 0.7706(8) 0.3396(5) 0.037(2) Uani d 1 C
C5 0.2859(10) 0.7735(9) 0.2674(5) 0.047(2) Uani d 1 C
H5 0.2643 0.6945 0.2251 0.100 Uiso calc 1 H
C6 0.3840(10) 0.8878(11) 0.2587(6) 0.053(3) Uani d 1 C
H6 0.4276 0.8886 0.2097 0.100 Uiso calc 1 H
C7 0.4220(10) 1.0072(10) 0.3232(6) 0.051(2) Uani d 1 C
H7 0.4916 1.0858 0.3175 0.100 Uiso calc 1 H
C8 0.3533(10) 1.0064(10) 0.3967(6) 0.049(2) Uani d 1 C
H8 0.3776 1.0852 0.4391 0.100 Uiso calc 1 H
C9 0.2483(8) 0.8875(8) 0.4064(5) 0.034(2) Uani d 1 C
C10 0.1735(8) 0.8788(8) 0.4799(5) 0.033(2) Uani d 1 C
C11 0.2028(8) 1.0030(8) 0.5442(5) 0.037(2) Uani d 1 C
H11 0.2538 1.0877 0.5305 0.100 Uiso calc 1 H
C12 0.1969(8) 1.1351(8) 0.6783(5) 0.034(2) Uani d 1 C
C13 0.2948(9) 1.2549(8) 0.6680(5) 0.040(2) Uani d 1 C
H13 0.3449 1.2539 0.6217 0.100 Uiso calc 1 H
C14 0.3177(10) 1.3748(9) 0.7262(6) 0.050(3) Uani d 1 C
H14 0.3818 1.4564 0.7187 0.100 Uiso calc 1 H
C15 0.2469(10) 1.3759(9) 0.7957(6) 0.050(2) Uani d 1 C
H15 0.2635 1.4583 0.8349 0.100 Uiso calc 1 H
C16 0.1512(10) 1.2563(9) 0.8083(6) 0.050(2) Uani d 1 C
H16 0.1050 1.2581 0.8562 0.100 Uiso calc 1 H
C17 0.1237(8) 1.1325(8) 0.7492(5) 0.033(2) Uani d 1 C
C18 -0.0540(9) 0.9965(8) 0.8137(5) 0.035(2) Uani d 1 C
H18 -0.0473 1.0794 0.8508 0.100 Uiso calc 1 H
C19 -0.1525(9) 0.8756(9) 0.8269(5) 0.038(2) Uani d 1 C
C20 -0.2284(8) 0.8827(9) 0.9004(5) 0.040(2) Uani d 1 C
C21 -0.1964(10) 1.0015(11) 0.9651(6) 0.056(3) Uani d 1 C
H21 -0.1245 1.0799 0.9620 0.100 Uiso calc 1 H
C22 -0.2726(12) 1.0010(12) 1.0339(6) 0.065(3) Uani d 1 C
H22 -0.2501 1.0796 1.0765 0.100 Uiso calc 1 H
C23 -0.3785(12) 0.8895(14) 1.0402(7) 0.079(4) Uani d 1 C
H23 -0.4290 0.8931 1.0862 0.100 Uiso calc 1 H
C24 -0.4125(11) 0.7692(12) 0.9785(7) 0.067(3) Uani d 1 C
H24 -0.4833 0.6913 0.9838 0.100 Uiso calc 1 H
C25 -0.3381(9) 0.7671(10) 0.9076(6) 0.049(2) Uani d 1 C
C26 -0.3703(10) 0.6458(10) 0.8453(6) 0.054(3) Uani d 1 C
H26 -0.4418 0.5688 0.8511 0.100 Uiso calc 1 H
C27 -0.2999(9) 0.6376(9) 0.7767(5) 0.044(2) Uani d 1 C
H27 -0.3260 0.5564 0.7359 0.100 Uiso calc 1 H
C28 -0.1885(9) 0.7496(9) 0.7662(5) 0.041(2) Uani d 1 C
O3 0.4382(7) 0.3590(7) 0.5083(5) 0.063(2) Uani d 1 O
C29 0.5648(10) 0.3906(10) 0.4707(6) 0.054(3) Uani d 1 C
H291 0.5336 0.3875 0.4072 0.100 Uiso calc 1 H
H292 0.6266 0.3196 0.4827 0.100 Uiso calc 1 H
C30 0.3471(10) 0.4648(10) 0.4918(7) 0.059(3) Uani d 1 C
H301 0.2613 0.4438 0.5186 0.100 Uiso calc 1 H
H302 0.3115 0.4629 0.4287 0.100 Uiso calc 1 H
O4 0.0786(9) 0.5614(10) 0.0827(5) 0.097(3) Uani d 1 O
C31 0.1415(14) 0.5785(13) 0.0084(9) 0.088(4) Uani d 1 C
H311 0.1961 0.5028 -0.0004 0.100 Uiso calc 1 H
H312 0.2104 0.6689 0.0172 0.100 Uiso calc 1 H
C32 -0.0196(15) 0.4256(16) 0.0711(8) 0.096(4) Uani d 1 C
H321 -0.0615 0.4126 0.1230 0.100 Uiso calc 1 H
H322 0.0348 0.3496 0.0626 0.100 Uiso calc 1 H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Fe1 O2 . . 93.9(2) y
O1 Fe1 N1 . . 85.9(2) y
O2 Fe1 N1 . . 148.9(2) y
O1 Fe1 N2 . . 145.1(2) y
O2 Fe1 N2 . . 85.6(2) y
N1 Fe1 N2 . . 77.4(2) y
O1 Fe1 Cl1 . . 109.1(2) y
O2 Fe1 Cl1 . . 107.2(2) y
N1 Fe1 Cl1 . . 102.2(2) y
N2 Fe1 Cl1 . . 104.3(2) y
C1 O1 Fe1 . . 132.2(5) n
C28 O2 Fe1 . . 133.7(5) n
C11 N1 C12 . . 118.3(7) n
C11 N1 Fe1 . . 126.3(5) n
C12 N1 Fe1 . . 115.3(5) n
C18 N2 C17 . . 120.8(6) n
C18 N2 Fe1 . . 125.0(5) n
C17 N2 Fe1 . . 114.0(5) n
O1 C1 C10 . . 123.1(7) n
O1 C1 C2 . . 118.2(7) n
C10 C1 C2 . . 118.7(7) ?
C3 C2 C1 . . 121.7(8) ?
C3 C2 H2 . . 119.1(8) ?
C1 C2 H2 . . 119.1(8) ?
C2 C3 C4 . . 121.7(7) ?
C2 C3 H3 . . 119.2(9) ?
C4 C3 H3 . . 119.2(8) ?
C5 C4 C9 . . 120.8(7) ?
C5 C4 C3 . . 120.8(7) ?
C9 C4 C3 . . 118.3(7) ?
C6 C5 C4 . . 121.1(8) ?
C6 C5 H5 . . 119.5(8) ?
C4 C5 H5 . . 119.5(9) ?
C5 C6 C7 . . 120.6(8) ?
C5 C6 H6 . . 119.7(9) ?
C7 C6 H6 . . 119.7(10) ?
C6 C7 C8 . . 119.4(8) ?
C6 C7 H7 . . 120.3(9) ?
C8 C7 H7 . . 120.3(9) ?
C9 C8 C7 . . 120.8(8) ?
C9 C8 H8 . . 119.6(8) ?
C7 C8 H8 . . 119.6(9) ?
C8 C9 C4 . . 117.3(7) ?
C8 C9 C10 . . 124.0(7) ?
C4 C9 C10 . . 118.8(7) ?
C1 C10 C11 . . 121.6(7) ?
C1 C10 C9 . . 120.7(7) ?
C11 C10 C9 . . 117.6(7) ?
N1 C11 C10 . . 124.4(7) ?
N1 C11 H11 . . 117.8(8) ?
C10 C11 H11 . . 117.8(8) ?
C13 C12 C17 . . 121.3(7) ?
C13 C12 N1 . . 125.0(7) ?
C17 C12 N1 . . 113.7(7) ?
C14 C13 C12 . . 119.5(8) ?
C14 C13 H13 . . 120.2(8) ?
C12 C13 H13 . . 120.2(7) ?
C13 C14 C15 . . 120.5(8) ?
C13 C14 H14 . . 119.7(9) ?
C15 C14 H14 . . 119.7(9) ?
C14 C15 C16 . . 120.8(8) ?
C14 C15 H15 . . 119.6(9) ?
C16 C15 H15 . . 119.6(9) ?
C15 C16 C17 . . 120.1(8) ?
C15 C16 H16 . . 119.9(8) ?
C17 C16 H16 . . 119.9(9) ?
N2 C17 C16 . . 125.7(7) ?
N2 C17 C12 . . 116.6(7) ?
C16 C17 C12 . . 117.7(7) ?
N2 C18 C19 . . 126.9(7) ?
N2 C18 H18 . . 116.5(8) ?
C19 C18 H18 . . 116.5(7) ?
C18 C19 C28 . . 121.4(7) ?
C18 C19 C20 . . 119.5(7) ?
C28 C19 C20 . . 119.0(8) ?
C25 C20 C21 . . 118.1(8) ?
C25 C20 C19 . . 119.1(8) ?
C21 C20 C19 . . 122.8(8) ?
C22 C21 C20 . . 119.9(9) ?
C22 C21 H21 . . 120.1(9) ?
C20 C21 H21 . . 120.1(9) ?
C23 C22 C21 . . 121.7(10) ?
C23 C22 H22 . . 119.1(10) ?
C21 C22 H22 . . 119.1(11) ?
C22 C23 C24 . . 120.5(9) ?
C22 C23 H23 . . 119.8(12) ?
C24 C23 H23 . . 119.8(12) ?
C23 C24 C25 . . 119.1(9) ?
C23 C24 H24 . . 120.4(10) ?
C25 C24 H24 . . 120.4(11) ?
C20 C25 C26 . . 119.5(8) ?
C20 C25 C24 . . 120.7(9) ?
C26 C25 C24 . . 119.7(9) ?
C27 C26 C25 . . 122.0(8) ?
C27 C26 H26 . . 119.0(9) ?
C25 C26 H26 . . 119.0(9) ?
C26 C27 C28 . . 121.2(8) ?
C26 C27 H27 . . 119.4(8) ?
C28 C27 H27 . . 119.4(8) ?
O2 C28 C27 . . 118.1(7) ?
O2 C28 C19 . . 122.7(7) ?
C27 C28 C19 . . 119.2(8) ?
C29 O3 C30 . . 109.9(7) ?
O3 C29 C30 . 2_666 110.4(8) ?
O3 C29 H291 . . 109.6(8) ?
C30 C29 H291 2_666 . 109.6(9) ?
O3 C29 H292 . . 109.6(8) ?
C30 C29 H292 2_666 . 109.6(8) ?
H291 C29 H292 . . 108.1(9) ?
O3 C30 C29 . 2_666 110.0(7) ?
O3 C30 H301 . . 109.7(9) ?
C29 C30 H301 2_666 . 109.7(9) ?
O3 C30 H302 . . 109.7(9) ?
C29 C30 H302 2_666 . 109.7(9) ?
H301 C30 H302 . . 108.2(8) ?
C31 O4 C32 . . 109.9(9) ?
O4 C31 C32 . 2_565 109.1(10) ?
O4 C31 H311 . . 109.9(12) ?
C32 C31 H311 2_565 . 109.9(11) ?
O4 C31 H312 . . 109.9(12) ?
C32 C31 H312 2_565 . 109.9(13) ?
H311 C31 H312 . . 108.3(12) ?
O4 C32 C31 . 2_565 108.3(10) ?
O4 C32 H321 . . 110.0(13) ?
C31 C32 H321 2_565 . 110.0(13) ?
O4 C32 H322 . . 110.0(12) ?
C31 C32 H322 2_565 . 110.0(12) ?
H321 C32 H322 . . 108.4(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O1 . 1.897(5) y
Fe1 O2 . 1.910(5) y
Fe1 N1 . 2.065(6) y
Fe1 N2 . 2.099(6) y
Fe1 Cl1 . 2.227(3) y
O1 C1 . 1.320(9) n
O2 C28 . 1.305(9) n
N1 C11 . 1.329(10) n
N1 C12 . 1.428(9) n
N2 C18 . 1.316(9) n
N2 C17 . 1.397(9) n
C1 C10 . 1.386(10) n
C1 C2 . 1.426(11) ?
C2 C3 . 1.335(11) ?
C2 H2 . 0.930(8) ?
C3 C4 . 1.435(11) n
C3 H3 . 0.930(8) ?
C4 C5 . 1.410(11) ?
C4 C9 . 1.416(10) ?
C5 C6 . 1.337(12) ?
C5 H5 . 0.930(8) ?
C6 C7 . 1.410(12) ?
C6 H6 . 0.930(9) ?
C7 C8 . 1.413(12) ?
C7 H7 . 0.930(8) ?
C8 C9 . 1.409(11) ?
C8 H8 . 0.930(9) ?
C9 C10 . 1.449(10) ?
C10 C11 . 1.446(10) n
C11 H11 . 0.930(8) ?
C12 C13 . 1.381(11) ?
C12 C17 . 1.404(11) ?
C13 C14 . 1.367(11) ?
C13 H13 . 0.930(8) ?
C14 C15 . 1.370(12) ?
C14 H14 . 0.930(8) ?
C15 C16 . 1.380(12) ?
C15 H15 . 0.930(8) ?
C16 C17 . 1.399(11) ?
C16 H16 . 0.930(9) ?
C18 C19 . 1.406(11) ?
C18 H18 . 0.930(7) ?
C19 C28 . 1.423(11) ?
C19 C20 . 1.458(11) ?
C20 C25 . 1.403(11) ?
C20 C21 . 1.410(12) ?
C21 C22 . 1.393(13) ?
C21 H21 . 0.930(10) ?
C22 C23 . 1.350(15) ?
C22 H22 . 0.930(10) ?
C23 C24 . 1.392(15) ?
C23 H23 . 0.930(10) ?
C24 C25 . 1.411(12) ?
C24 H24 . 0.930(10) ?
C25 C26 . 1.405(12) ?
C26 C27 . 1.359(12) ?
C26 H26 . 0.930(9) ?
C27 C28 . 1.404(11) ?
C27 H27 . 0.930(8) ?
O3 C29 . 1.414(11) ?
O3 C30 . 1.436(11) ?
C29 C30 2_666 1.497(13) n
C29 H291 . 0.970(9) ?
C29 H292 . 0.970(9) ?
C30 C29 2_666 1.497(13) n
C30 H301 . 0.970(9) ?
C30 H302 . 0.970(10) ?
O4 C31 . 1.401(15) ?
O4 C32 . 1.44(2) ?
C31 C32 2_565 1.50(2) n
C31 H311 . 0.970(12) ?
C31 H312 . 0.970(12) ?
C32 C31 2_565 1.50(2) n
C32 H321 . 0.970(12) ?
C32 H322 . 0.970(13) ?
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_site_symmetry_4
_geom_torsion
O2 Fe1 O1 C1 . 177.4(7)
N1 Fe1 O1 C1 . 28.5(7)
N2 Fe1 O1 C1 . 89.4(8)
Cl1 Fe1 O1 C1 . -73.0(7)
O1 Fe1 O2 C28 . -168.9(8)
N1 Fe1 O2 C28 . -80.3(9)
N2 Fe1 O2 C28 . -23.9(8)
Cl1 Fe1 O2 C28 . 79.8(8)
O1 Fe1 N1 C11 . -17.0(6)
O2 Fe1 N1 C11 . -107.8(7)
N2 Fe1 N1 C11 . -166.2(7)
Cl1 Fe1 N1 C11 . 91.6(6)
O1 Fe1 N1 C12 . 164.5(5)
O2 Fe1 N1 C12 . 73.7(7)
N2 Fe1 N1 C12 . 15.3(5)
Cl1 Fe1 N1 C12 . -86.9(5)
O1 Fe1 N2 C18 . 108.2(7)
O2 Fe1 N2 C18 . 17.7(6)
N1 Fe1 N2 C18 . 171.5(7)
Cl1 Fe1 N2 C18 . -88.9(6)
O1 Fe1 N2 C17 . -78.2(6)
O2 Fe1 N2 C17 . -168.8(5)
N1 Fe1 N2 C17 . -14.9(5)
Cl1 Fe1 N2 C17 . 84.6(5)
Fe1 O1 C1 C10 . -23.4(12)
Fe1 O1 C1 C2 . 157.2(6)
O1 C1 C2 C3 . -178.8(8)
C10 C1 C2 C3 . 1.7(12)
C1 C2 C3 C4 . -1.0(13)
C2 C3 C4 C5 . 178.7(8)
C2 C3 C4 C9 . 0.8(12)
C9 C4 C5 C6 . -1.8(13)
C3 C4 C5 C6 . -179.7(8)
C4 C5 C6 C7 . 1.9(14)
C5 C6 C7 C8 . -1.2(14)
C6 C7 C8 C9 . 0.4(14)
C7 C8 C9 C4 . -0.3(12)
C7 C8 C9 C10 . 179.9(8)
C5 C4 C9 C8 . 1.0(12)
C3 C4 C9 C8 . 178.9(7)
C5 C4 C9 C10 . -179.2(8)
C3 C4 C9 C10 . -1.3(11)
O1 C1 C10 C11 . -3.5(12)
C2 C1 C10 C11 . 176.0(7)
O1 C1 C10 C9 . 178.3(7)
C2 C1 C10 C9 . -2.2(11)
C8 C9 C10 C1 . -178.2(8)
C4 C9 C10 C1 . 2.1(11)
C8 C9 C10 C11 . 3.6(12)
C4 C9 C10 C11 . -176.2(7)
C12 N1 C11 C10 . -179.5(7)
Fe1 N1 C11 C10 . 2.1(11)
C1 C10 C11 N1 . 12.8(12)
C9 C10 C11 N1 . -169.0(7)
C11 N1 C12 C13 . -13.1(11)
Fe1 N1 C12 C13 . 165.5(7)
C11 N1 C12 C17 . 167.9(7)
Fe1 N1 C12 C17 . -13.5(8)
C17 C12 C13 C14 . -2.1(13)
N1 C12 C13 C14 . 179.0(8)
C12 C13 C14 C15 . 1.5(14)
C13 C14 C15 C16 . 0.0(15)
C14 C15 C16 C17 . -0.9(15)
C18 N2 C17 C16 . 6.6(12)
Fe1 N2 C17 C16 . -167.2(7)
C18 N2 C17 C12 . -173.7(7)
Fe1 N2 C17 C12 . 12.5(8)
C15 C16 C17 N2 . -180.0(8)
C15 C16 C17 C12 . 0.3(13)
C13 C12 C17 N2 . -178.6(7)
N1 C12 C17 N2 . 0.4(10)
C13 C12 C17 C16 . 1.1(12)
N1 C12 C17 C16 . -179.9(7)
C17 N2 C18 C19 . -179.5(7)
Fe1 N2 C18 C19 . -6.4(12)
N2 C18 C19 C28 . -9.5(13)
N2 C18 C19 C20 . 175.4(7)
C18 C19 C20 C25 . 173.2(8)
C28 C19 C20 C25 . -2.0(12)
C18 C19 C20 C21 . -6.8(12)
C28 C19 C20 C21 . 177.9(8)
C25 C20 C21 C22 . 0.3(13)
C19 C20 C21 C22 . -179.7(8)
C20 C21 C22 C23 . -0.5(16)
C21 C22 C23 C24 . 1.3(17)
C22 C23 C24 C25 . -1.9(17)
C21 C20 C25 C26 . -178.5(8)
C19 C20 C25 C26 . 1.4(12)
C21 C20 C25 C24 . -0.9(13)
C19 C20 C25 C24 . 179.1(8)
C23 C24 C25 C20 . 1.7(15)
C23 C24 C25 C26 . 179.3(10)
C20 C25 C26 C27 . -1.2(14)
C24 C25 C26 C27 . -178.9(9)
C25 C26 C27 C28 . 1.6(15)
Fe1 O2 C28 C27 . -164.8(6)
Fe1 O2 C28 C19 . 16.6(13)
C26 C27 C28 O2 . 179.2(8)
C26 C27 C28 C19 . -2.2(13)
C18 C19 C28 O2 . 5.8(13)
C20 C19 C28 O2 . -179.1(7)
C18 C19 C28 C27 . -172.8(8)
C20 C19 C28 C27 . 2.4(12)
C30 O3 C29 C30 2_666 58.5(10)
C29 O3 C30 C29 2_666 -58.2(11)
C32 O4 C31 C32 2_565 61.4(13)
C31 O4 C32 C31 2_565 -60.9(14)