#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:10:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179955 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/50/7025043.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_7025043
loop_
_publ_author_name
'Knight, James C.'
'Alvarez, Santiago'
'Amoroso, Angelo J.'
'Edwards, Peter G.'
'Singh, Neha'
_publ_section_title
;
 A novel bipyridine-based hexadentate tripodal framework with a strong
 preference for trigonal prismatic co-ordination geometries.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3870
_journal_page_last               3883
_journal_paper_doi               10.1039/b924651g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         '2(C31 H22 Fe N6 O), C2 H3 N, 4(Cl O4)'
_chemical_formula_sum            'C64 H47 Cl4 Fe2 N13 O18'
_chemical_formula_weight         1539.65
_chemical_name_common            aja0711
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 95.8420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4113(3)
_cell_length_b                   13.4325(3)
_cell_length_c                   20.8164(7)
_cell_measurement_reflns_used    19049
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     3174.21(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.1471
_diffrn_reflns_av_sigmaI/netI    0.1290
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36044
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.8202
_exptl_absorpt_correction_T_min  0.7887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.0017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7223
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0878P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1891
_reflns_number_gt                3548
_reflns_number_total             7223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b924651g.txt
_cod_data_source_block           aja0711
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7025043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C1 C 0.3041(4) 0.2378(4) -0.0412(2) 0.0470(12) Uani 1 1 d .
C2 C 0.1860(4) 0.2706(3) -0.0179(2) 0.0456(11) Uani 1 1 d .
C3 C 0.1098(5) 0.3335(4) -0.0548(3) 0.0631(15) Uani 1 1 d .
H3 H 0.1269 0.3538 -0.0965 0.076 Uiso 1 1 calc R
C4 C 0.0103(5) 0.3658(5) -0.0305(3) 0.0728(17) Uani 1 1 d .
H4 H -0.0409 0.4111 -0.0545 0.087 Uiso 1 1 calc R
C5 C -0.0165(4) 0.3322(4) 0.0299(3) 0.0623(15) Uani 1 1 d .
H5 H -0.0853 0.3543 0.0478 0.075 Uiso 1 1 calc R
C6 C 0.0600(4) 0.2659(4) 0.0625(2) 0.0448(11) Uani 1 1 d .
C7 C 0.0354(4) 0.2148(4) 0.1230(2) 0.0432(11) Uani 1 1 d .
C8 C -0.0683(4) 0.2288(4) 0.1509(3) 0.0637(15) Uani 1 1 d .
H8 H -0.1239 0.2768 0.1337 0.076 Uiso 1 1 calc R
C9 C -0.0902(5) 0.1729(4) 0.2034(3) 0.0664(16) Uani 1 1 d .
H9 H -0.1613 0.1816 0.2228 0.080 Uiso 1 1 calc R
C10 C -0.0083(4) 0.1041(4) 0.2276(3) 0.0611(15) Uani 1 1 d .
H10 H -0.0218 0.0639 0.2637 0.073 Uiso 1 1 calc R
C11 C 0.0940(4) 0.0952(4) 0.1982(2) 0.0508(12) Uani 1 1 d .
H11 H 0.1506 0.0476 0.2150 0.061 Uiso 1 1 calc R
C12 C 0.3148(4) 0.1235(4) -0.0413(2) 0.0431(11) Uani 1 1 d .
C13 C 0.3262(4) 0.0713(4) -0.0971(2) 0.0531(13) Uani 1 1 d .
H13 H 0.3254 0.1047 -0.1374 0.064 Uiso 1 1 calc R
C14 C 0.3390(5) -0.0306(4) -0.0933(3) 0.0631(15) Uani 1 1 d .
H14 H 0.3456 -0.0687 -0.1312 0.076 Uiso 1 1 calc R
C15 C 0.3421(4) -0.0768(4) -0.0341(2) 0.0584(13) Uani 1 1 d .
H15 H 0.3519 -0.1469 -0.0307 0.070 Uiso 1 1 calc R
C16 C 0.3308(4) -0.0203(3) 0.0202(2) 0.0403(11) Uani 1 1 d .
C17 C 0.3442(4) -0.0602(3) 0.0868(2) 0.0414(11) Uani 1 1 d .
C18 C 0.3579(4) -0.1606(4) 0.1006(3) 0.0567(13) Uani 1 1 d .
H18 H 0.3488 -0.2084 0.0668 0.068 Uiso 1 1 calc R
C19 C 0.3846(4) -0.1907(4) 0.1635(3) 0.0631(15) Uani 1 1 d .
H19 H 0.3973 -0.2592 0.1732 0.076 Uiso 1 1 calc R
C20 C 0.3929(4) -0.1220(4) 0.2120(3) 0.0568(13) Uani 1 1 d .
H20 H 0.4120 -0.1413 0.2557 0.068 Uiso 1 1 calc R
C21 C 0.3727(4) -0.0229(4) 0.1956(2) 0.0489(12) Uani 1 1 d .
H21 H 0.3773 0.0253 0.2291 0.059 Uiso 1 1 calc R
C22 C 0.4060(4) 0.2825(3) 0.0030(2) 0.0457(12) Uani 1 1 d .
C23 C 0.4900(4) 0.3437(3) -0.0202(3) 0.0554(13) Uani 1 1 d .
H23 H 0.4864 0.3595 -0.0649 0.066 Uiso 1 1 calc R
C24 C 0.5782(5) 0.3807(4) 0.0227(3) 0.0689(16) Uani 1 1 d .
H24 H 0.6383 0.4208 0.0076 0.083 Uiso 1 1 calc R
C25 C 0.5803(4) 0.3604(4) 0.0870(3) 0.0580(14) Uani 1 1 d .
H25 H 0.6409 0.3867 0.1169 0.070 Uiso 1 1 calc R
C26 C 0.4925(4) 0.3005(3) 0.1085(2) 0.0448(11) Uani 1 1 d .
C27 C 0.4772(4) 0.2840(3) 0.1772(2) 0.0445(11) Uani 1 1 d .
C28 C 0.5501(4) 0.3266(4) 0.2259(3) 0.0588(14) Uani 1 1 d .
H28 H 0.6179 0.3627 0.2165 0.071 Uiso 1 1 calc R
C29 C 0.5237(5) 0.3165(4) 0.2889(3) 0.0734(17) Uani 1 1 d .
H29 H 0.5726 0.3464 0.3232 0.088 Uiso 1 1 calc R
C30 C 0.4261(5) 0.2629(4) 0.3014(2) 0.0657(15) Uani 1 1 d .
H30 H 0.4052 0.2555 0.3442 0.079 Uiso 1 1 calc R
C31 C 0.3605(4) 0.2208(4) 0.2503(2) 0.0504(12) Uani 1 1 d .
H31 H 0.2937 0.1828 0.2588 0.061 Uiso 1 1 calc R
C32 C 0.488(4) 0.443(3) 0.4451(10) 0.146(16) Uani 0.50 1 d PD
H32A H 0.4507 0.3795 0.4542 0.218 Uiso 0.50 1 calc PR
H32B H 0.5653 0.4307 0.4305 0.218 Uiso 0.50 1 calc PR
H32C H 0.4381 0.4783 0.4112 0.218 Uiso 0.50 1 calc PR
C33 C 0.5000 0.5000 0.5000 0.19(2) Uani 1 2 d SD
N1 N 0.1624(3) 0.2385(3) 0.03975(16) 0.0395(9) Uani 1 1 d .
N2 N 0.1182(3) 0.1494(3) 0.14787(18) 0.0426(9) Uani 1 1 d .
N3 N 0.3154(3) 0.0788(3) 0.01581(16) 0.0404(9) Uani 1 1 d .
N4 N 0.3469(3) 0.0078(3) 0.13446(17) 0.0420(9) Uani 1 1 d .
N5 N 0.4097(3) 0.2607(3) 0.06619(17) 0.0395(9) Uani 1 1 d .
N6 N 0.3835(3) 0.2289(3) 0.18893(17) 0.0420(9) Uani 1 1 d .
N7 N 0.490(5) 0.450(3) 0.4570(15) 0.20(3) Uani 0.50 1 d PD
O1 O 0.3114(3) 0.2654(3) -0.10616(15) 0.0667(10) Uani 1 1 d .
H1 H 0.2959 0.3262 -0.1108 0.100 Uiso 1 1 calc R
O2 O 0.7747(3) 0.0468(3) 0.3341(2) 0.0835(12) Uani 1 1 d .
O3 O 0.6291(4) 0.0897(4) 0.2540(3) 0.130(2) Uani 1 1 d .
O4 O 0.6951(4) -0.0709(4) 0.2591(2) 0.1156(18) Uani 1 1 d .
O5 O 0.5806(5) -0.0081(5) 0.3337(3) 0.142(2) Uani 1 1 d .
O6 O 0.2425(4) 0.4745(4) 0.0616(2) 0.1076(16) Uani 1 1 d .
O7 O 0.2303(6) 0.5998(5) 0.1332(4) 0.197(4) Uani 1 1 d .
O8 O 0.4007(4) 0.5201(4) 0.1317(2) 0.1145(17) Uani 1 1 d .
O9 O 0.2491(7) 0.4403(6) 0.1680(3) 0.197(3) Uani 1 1 d .
Cl1 Cl 0.67069(11) 0.01319(10) 0.29521(6) 0.0554(4) Uani 1 1 d .
Cl2 Cl 0.27612(11) 0.50940(11) 0.12348(7) 0.0600(4) Uani 1 1 d .
Fe1 Fe 0.28816(5) 0.15912(5) 0.10471(3) 0.0363(2) 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'
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
O1 C1 C22 110.9(4) .
O1 C1 C12 104.4(4) .
C22 C1 C12 109.6(4) .
O1 C1 C2 111.4(4) .
C22 C1 C2 109.5(4) .
C12 C1 C2 110.9(4) .
N1 C2 C3 121.6(4) .
N1 C2 C1 117.1(4) .
C3 C2 C1 121.3(4) .
C4 C3 C2 119.3(5) .
C4 C3 H3 120.3 .
C2 C3 H3 120.3 .
C3 C4 C5 119.9(5) .
C3 C4 H4 120.1 .
C5 C4 H4 120.1 .
C6 C5 C4 117.8(5) .
C6 C5 H5 121.1 .
C4 C5 H5 121.1 .
N1 C6 C5 122.0(4) .
N1 C6 C7 114.5(4) .
C5 C6 C7 123.5(4) .
N2 C7 C8 121.4(5) .
N2 C7 C6 116.1(4) .
C8 C7 C6 122.5(4) .
C9 C8 C7 119.6(5) .
C9 C8 H8 120.2 .
C7 C8 H8 120.2 .
C8 C9 C10 119.3(5) .
C8 C9 H9 120.4 .
C10 C9 H9 120.4 .
C9 C10 C11 118.1(5) .
C9 C10 H10 121.0 .
C11 C10 H10 121.0 .
N2 C11 C10 123.8(5) .
N2 C11 H11 118.1 .
C10 C11 H11 118.1 .
N3 C12 C13 122.2(4) .
N3 C12 C1 116.2(4) .
C13 C12 C1 121.6(4) .
C12 C13 C14 118.4(5) .
C12 C13 H13 120.8 .
C14 C13 H13 120.8 .
C15 C14 C13 119.5(5) .
C15 C14 H14 120.3 .
C13 C14 H14 120.3 .
C14 C15 C16 119.3(5) .
C14 C15 H15 120.4 .
C16 C15 H15 120.4 .
N3 C16 C15 120.8(4) .
N3 C16 C17 115.0(4) .
C15 C16 C17 123.9(4) .
N4 C17 C18 121.0(4) .
N4 C17 C16 115.9(4) .
C18 C17 C16 123.1(4) .
C19 C18 C17 119.6(5) .
C19 C18 H18 120.2 .
C17 C18 H18 120.2 .
C20 C19 C18 119.9(5) .
C20 C19 H19 120.1 .
C18 C19 H19 120.1 .
C19 C20 C21 118.0(5) .
C19 C20 H20 121.0 .
C21 C20 H20 121.0 .
N4 C21 C20 123.0(5) .
N4 C21 H21 118.5 .
C20 C21 H21 118.5 .
N5 C22 C23 121.1(5) .
N5 C22 C1 116.7(4) .
C23 C22 C1 122.2(4) .
C24 C23 C22 118.4(5) .
C24 C23 H23 120.8 .
C22 C23 H23 120.8 .
C25 C24 C23 120.3(5) .
C25 C24 H24 119.8 .
C23 C24 H24 119.8 .
C24 C25 C26 119.3(5) .
C24 C25 H25 120.3 .
C26 C25 H25 120.3 .
N5 C26 C25 120.2(5) .
N5 C26 C27 115.7(4) .
C25 C26 C27 123.9(4) .
N6 C27 C28 122.1(4) .
N6 C27 C26 115.7(4) .
C28 C27 C26 122.1(4) .
C27 C28 C29 119.1(5) .
C27 C28 H28 120.5 .
C29 C28 H28 120.5 .
C30 C29 C28 119.5(5) .
C30 C29 H29 120.3 .
C28 C29 H29 120.3 .
C31 C30 C29 117.5(5) .
C31 C30 H30 121.3 .
C29 C30 H30 121.3 .
N6 C31 C30 124.7(5) .
N6 C31 H31 117.7 .
C30 C31 H31 117.7 .
C33 C32 H32A 109.5 .
C33 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C33 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C32 C33 C32 180.000(12) 3_666
C2 N1 C6 119.3(4) .
C2 N1 Fe1 123.0(3) .
C6 N1 Fe1 117.3(3) .
C11 N2 C7 117.7(4) .
C11 N2 Fe1 127.7(3) .
C7 N2 Fe1 114.2(3) .
C12 N3 C16 119.7(4) .
C12 N3 Fe1 122.9(3) .
C16 N3 Fe1 117.3(3) .
C21 N4 C17 118.4(4) .
C21 N4 Fe1 125.5(3) .
C17 N4 Fe1 115.8(3) .
C26 N5 C22 120.5(4) .
C26 N5 Fe1 116.5(3) .
C22 N5 Fe1 123.0(3) .
C31 N6 C27 117.2(4) .
C31 N6 Fe1 127.2(3) .
C27 N6 Fe1 115.7(3) .
C1 O1 H1 109.5 .
O3 Cl1 O5 106.3(4) .
O3 Cl1 O4 109.8(3) .
O5 Cl1 O4 110.0(3) .
O3 Cl1 O2 109.0(3) .
O5 Cl1 O2 110.8(3) .
O4 Cl1 O2 110.9(2) .
O7 Cl2 O9 113.0(5) .
O7 Cl2 O6 111.7(4) .
O9 Cl2 O6 109.9(4) .
O7 Cl2 O8 106.9(4) .
O9 Cl2 O8 106.2(4) .
O6 Cl2 O8 108.9(3) .
N1 Fe1 N5 82.31(13) .
N1 Fe1 N6 122.60(13) .
N5 Fe1 N6 74.91(14) .
N1 Fe1 N3 81.73(13) .
N5 Fe1 N3 81.13(13) .
N6 Fe1 N3 142.12(13) .
N1 Fe1 N4 142.74(13) .
N5 Fe1 N4 119.88(13) .
N6 Fe1 N4 93.33(13) .
N3 Fe1 N4 73.66(13) .
N1 Fe1 N2 74.30(14) .
N5 Fe1 N2 143.89(14) .
N6 Fe1 N2 94.87(13) .
N3 Fe1 N2 121.12(13) .
N4 Fe1 N2 94.86(14) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.413(5) .
C1 C22 1.531(6) .
C1 C12 1.540(7) .
C1 C2 1.542(6) .
C2 N1 1.329(5) .
C2 C3 1.387(6) .
C3 C4 1.360(7) .
C3 H3 0.9500 .
C4 C5 1.399(8) .
C4 H4 0.9500 .
C5 C6 1.377(6) .
C5 H5 0.9500 .
C6 N1 1.355(5) .
C6 C7 1.486(6) .
C7 N2 1.354(6) .
C7 C8 1.382(6) .
C8 C9 1.370(7) .
C8 H8 0.9500 .
C9 C10 1.373(7) .
C9 H9 0.9500 .
C10 C11 1.377(7) .
C10 H10 0.9500 .
C11 N2 1.327(5) .
C11 H11 0.9500 .
C12 N3 1.331(5) .
C12 C13 1.375(6) .
C13 C14 1.379(7) .
C13 H13 0.9500 .
C14 C15 1.378(7) .
C14 H14 0.9500 .
C15 C16 1.379(6) .
C15 H15 0.9500 .
C16 N3 1.344(5) .
C16 C17 1.480(6) .
C17 N4 1.347(5) .
C17 C18 1.384(6) .
C18 C19 1.375(7) .
C18 H18 0.9500 .
C19 C20 1.365(7) .
C19 H19 0.9500 .
C20 C21 1.387(6) .
C20 H20 0.9500 .
C21 N4 1.342(5) .
C21 H21 0.9500 .
C22 N5 1.344(5) .
C22 C23 1.386(6) .
C23 C24 1.370(8) .
C23 H23 0.9500 .
C24 C25 1.366(8) .
C24 H24 0.9500 .
C25 C26 1.393(6) .
C25 H25 0.9500 .
C26 N5 1.337(5) .
C26 C27 1.475(6) .
C27 N6 1.343(5) .
C27 C28 1.370(6) .
C28 C29 1.381(7) .
C28 H28 0.9500 .
C29 C30 1.373(7) .
C29 H29 0.9500 .
C30 C31 1.361(6) .
C30 H30 0.9500 .
C31 N6 1.333(5) .
C31 H31 0.9500 .
C32 C33 1.37(3) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 N7 1.111(17) 3_666
C33 N7 1.111(17) .
C33 C32 1.37(3) 3_666
N1 Fe1 2.152(3) .
N2 Fe1 2.223(4) .
N3 Fe1 2.192(3) .
N4 Fe1 2.209(4) .
N5 Fe1 2.157(3) .
N6 Fe1 2.179(3) .
O1 H1 0.8400 .
O2 Cl1 1.439(4) .
O3 Cl1 1.391(4) .
O4 Cl1 1.401(4) .
O5 Cl1 1.397(5) .
O6 Cl2 1.387(4) .
O7 Cl2 1.345(5) .
O8 Cl2 1.421(5) .
O9 Cl2 1.369(6) .
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
O1 C1 C2 N1 172.1(4)
C22 C1 C2 N1 -64.9(5)
C12 C1 C2 N1 56.3(5)
O1 C1 C2 C3 -10.0(6)
C22 C1 C2 C3 113.1(5)
C12 C1 C2 C3 -125.8(5)
N1 C2 C3 C4 2.2(8)
C1 C2 C3 C4 -175.7(5)
C2 C3 C4 C5 -2.6(9)
C3 C4 C5 C6 -0.5(8)
C4 C5 C6 N1 4.4(7)
C4 C5 C6 C7 -172.3(5)
N1 C6 C7 N2 1.0(6)
C5 C6 C7 N2 178.0(4)
N1 C6 C7 C8 -175.9(4)
C5 C6 C7 C8 1.1(7)
N2 C7 C8 C9 -2.5(7)
C6 C7 C8 C9 174.3(4)
C7 C8 C9 C10 0.3(8)
C8 C9 C10 C11 0.8(8)
C9 C10 C11 N2 0.1(8)
O1 C1 C12 N3 177.2(4)
C22 C1 C12 N3 58.4(5)
C2 C1 C12 N3 -62.7(5)
O1 C1 C12 C13 -1.1(5)
C22 C1 C12 C13 -119.9(5)
C2 C1 C12 C13 119.0(4)
N3 C12 C13 C14 -0.2(7)
C1 C12 C13 C14 178.1(4)
C12 C13 C14 C15 -1.2(7)
C13 C14 C15 C16 0.9(7)
C14 C15 C16 N3 0.8(7)
C14 C15 C16 C17 -173.9(4)
N3 C16 C17 N4 -4.0(5)
C15 C16 C17 N4 170.9(4)
N3 C16 C17 C18 178.3(4)
C15 C16 C17 C18 -6.7(7)
N4 C17 C18 C19 -5.7(7)
C16 C17 C18 C19 171.8(4)
C17 C18 C19 C20 2.6(8)
C18 C19 C20 C21 0.5(8)
C19 C20 C21 N4 -0.8(7)
O1 C1 C22 N5 -179.3(4)
C12 C1 C22 N5 -64.6(5)
C2 C1 C22 N5 57.3(5)
O1 C1 C22 C23 1.6(6)
C12 C1 C22 C23 116.3(5)
C2 C1 C22 C23 -121.7(5)
N5 C22 C23 C24 0.8(7)
C1 C22 C23 C24 179.9(4)
C22 C23 C24 C25 -2.3(8)
C23 C24 C25 C26 0.8(8)
C24 C25 C26 N5 2.3(7)
C24 C25 C26 C27 -171.9(5)
N5 C26 C27 N6 1.6(6)
C25 C26 C27 N6 176.0(4)
N5 C26 C27 C28 -175.0(4)
C25 C26 C27 C28 -0.5(7)
N6 C27 C28 C29 -2.9(8)
C26 C27 C28 C29 173.4(5)
C27 C28 C29 C30 0.9(8)
C28 C29 C30 C31 0.9(8)
C29 C30 C31 N6 -0.9(8)
C3 C2 N1 C6 1.6(7)
C1 C2 N1 C6 179.6(4)
C3 C2 N1 Fe1 -170.6(4)
C1 C2 N1 Fe1 7.3(6)
C5 C6 N1 C2 -5.0(7)
C7 C6 N1 C2 172.0(4)
C5 C6 N1 Fe1 167.7(4)
C7 C6 N1 Fe1 -15.3(5)
C10 C11 N2 C7 -2.2(7)
C10 C11 N2 Fe1 170.3(4)
C8 C7 N2 C11 3.3(6)
C6 C7 N2 C11 -173.6(4)
C8 C7 N2 Fe1 -170.1(4)
C6 C7 N2 Fe1 12.9(5)
C13 C12 N3 C16 1.8(6)
C1 C12 N3 C16 -176.5(4)
C13 C12 N3 Fe1 -176.7(3)
C1 C12 N3 Fe1 5.0(5)
C15 C16 N3 C12 -2.2(6)
C17 C16 N3 C12 173.0(4)
C15 C16 N3 Fe1 176.5(3)
C17 C16 N3 Fe1 -8.4(5)
C20 C21 N4 C17 -2.2(6)
C20 C21 N4 Fe1 170.6(3)
C18 C17 N4 C21 5.4(6)
C16 C17 N4 C21 -172.3(4)
C18 C17 N4 Fe1 -168.0(3)
C16 C17 N4 Fe1 14.3(5)
C25 C26 N5 C22 -3.8(6)
C27 C26 N5 C22 170.8(4)
C25 C26 N5 Fe1 174.8(3)
C27 C26 N5 Fe1 -10.6(5)
C23 C22 N5 C26 2.3(6)
C1 C22 N5 C26 -176.8(4)
C23 C22 N5 Fe1 -176.2(3)
C1 C22 N5 Fe1 4.7(5)
C30 C31 N6 C27 -1.0(7)
C30 C31 N6 Fe1 177.2(4)
C28 C27 N6 C31 2.9(7)
C26 C27 N6 C31 -173.7(4)
C28 C27 N6 Fe1 -175.4(4)
C26 C27 N6 Fe1 8.0(5)
C2 N1 Fe1 N5 36.8(3)
C6 N1 Fe1 N5 -135.6(3)
C2 N1 Fe1 N6 103.4(3)
C6 N1 Fe1 N6 -69.0(3)
C2 N1 Fe1 N3 -45.3(3)
C6 N1 Fe1 N3 142.3(3)
C2 N1 Fe1 N4 -93.9(4)
C6 N1 Fe1 N4 93.7(4)
C2 N1 Fe1 N2 -171.0(4)
C6 N1 Fe1 N2 16.7(3)
C26 N5 Fe1 N1 137.9(3)
C22 N5 Fe1 N1 -43.6(3)
C26 N5 Fe1 N6 11.1(3)
C22 N5 Fe1 N6 -170.4(4)
C26 N5 Fe1 N3 -139.3(3)
C22 N5 Fe1 N3 39.2(3)
C26 N5 Fe1 N4 -74.0(3)
C22 N5 Fe1 N4 104.5(3)
C26 N5 Fe1 N2 88.3(4)
C22 N5 Fe1 N2 -93.1(4)
C31 N6 Fe1 N1 101.5(4)
C27 N6 Fe1 N1 -80.4(3)
C31 N6 Fe1 N5 171.8(4)
C27 N6 Fe1 N5 -10.1(3)
C31 N6 Fe1 N3 -135.6(4)
C27 N6 Fe1 N3 42.6(4)
C31 N6 Fe1 N4 -68.2(4)
C27 N6 Fe1 N4 110.0(3)
C31 N6 Fe1 N2 27.0(4)
C27 N6 Fe1 N2 -154.8(3)
C12 N3 Fe1 N1 38.6(3)
C16 N3 Fe1 N1 -140.0(3)
C12 N3 Fe1 N5 -44.8(3)
C16 N3 Fe1 N5 136.6(3)
C12 N3 Fe1 N6 -95.8(4)
C16 N3 Fe1 N6 85.6(4)
C12 N3 Fe1 N4 -169.6(3)
C16 N3 Fe1 N4 11.8(3)
C12 N3 Fe1 N2 104.6(3)
C16 N3 Fe1 N2 -74.0(3)
C21 N4 Fe1 N1 -136.0(3)
C17 N4 Fe1 N1 36.9(4)
C21 N4 Fe1 N5 104.0(4)
C17 N4 Fe1 N5 -83.1(3)
C21 N4 Fe1 N6 29.5(4)
C17 N4 Fe1 N6 -157.6(3)
C21 N4 Fe1 N3 173.3(4)
C17 N4 Fe1 N3 -13.8(3)
C21 N4 Fe1 N2 -65.7(4)
C17 N4 Fe1 N2 107.2(3)
C11 N2 Fe1 N1 171.8(4)
C7 N2 Fe1 N1 -15.5(3)
C11 N2 Fe1 N5 -136.6(4)
C7 N2 Fe1 N5 36.1(4)
C11 N2 Fe1 N6 -65.7(4)
C7 N2 Fe1 N6 107.0(3)
C11 N2 Fe1 N3 101.9(4)
C7 N2 Fe1 N3 -85.4(3)
C11 N2 Fe1 N4 28.1(4)
C7 N2 Fe1 N4 -159.2(3)
