#------------------------------------------------------------------------------
#$Date: 2021-11-02 01:57:25 +0200 (Tue, 02 Nov 2021) $
#$Revision: 270189 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708665.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_7708665
loop_
_publ_author_name
'Legendre, Christina M.'
'Lüert, Daniel'
'Herbst-Irmer, Regine'
'Stalke, Dietmar'
_publ_section_title
;
 Benchmarking magnetic and spectroscopic properties on highly stable 3d
 metal complexes with tuneable bis(benzoxazol-2-yl)methanide ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03230E
_journal_year                    2021
_chemical_formula_moiety         'C34 H26 Fe N4 O5, C4 H8 O'
_chemical_formula_sum            'C38 H34 Fe N4 O6'
_chemical_formula_weight         698.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-16 deposited with the CCDC.	2021-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.97(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.725(3)
_cell_length_b                   8.803(2)
_cell_length_c                   23.004(2)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.192
_cell_measurement_theta_min      2.3465
_cell_volume                     6443(2)
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.40A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            88097
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.043
_diffrn_reflns_theta_min         1.280
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.4293
_exptl_absorpt_correction_T_min  0.3810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       needle
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.347
_exptl_crystal_size_min          0.061
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6361
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0233P)²+9.6233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5364
_reflns_number_total             6361
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03230e2.cif
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7708665
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.798
_shelx_estimated_absorpt_t_max   0.969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.35681(2) 0.59319(3) 0.52438(2) 0.01358(7) Uani 1 1 d . . . . .
O1 O 0.24223(4) 0.76206(14) 0.36133(6) 0.0212(3) Uani 1 1 d . . . . .
C1 C 0.26761(5) 0.68385(19) 0.42059(8) 0.0175(4) Uani 1 1 d . . . . .
C34 C 0.40999(6) 0.2845(2) 0.55801(11) 0.0311(5) Uani 1 1 d . . . . .
H34A H 0.430110 0.344653 0.597480 0.037 Uiso 1 1 calc R U . . .
H34B H 0.419850 0.282937 0.525059 0.037 Uiso 1 1 calc R U . . .
C19 C 0.39646(5) 0.53398(19) 0.43185(8) 0.0164(3) Uani 1 1 d . . . . .
N1 N 0.30862(4) 0.71355(15) 0.44532(7) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.24817(5) 0.5901(2) 0.44524(9) 0.0198(4) Uani 1 1 d . . . . .
H2 H 0.218797 0.572152 0.419001 0.024 Uiso 1 1 calc R U . . .
C33 C 0.40666(7) 0.1235(2) 0.57903(11) 0.0356(5) Uani 1 1 d . . . . .
H33A H 0.424264 0.111346 0.628257 0.043 Uiso 1 1 calc R U . . .
H33B H 0.415847 0.048663 0.556839 0.043 Uiso 1 1 calc R U . . .
C29 C 0.36673(6) 0.88597(19) 0.72300(9) 0.0191(4) Uani 1 1 d . . . . .
H29 H 0.343517 0.900220 0.729897 0.023 Uiso 1 1 calc R U . . .
C28 C 0.40532(6) 0.95102(19) 0.76810(9) 0.0200(4) Uani 1 1 d . . . . .
H28 H 0.407888 1.007393 0.805186 0.024 Uiso 1 1 calc R U . . .
N2 N 0.31223(4) 0.52630(16) 0.55084(7) 0.0161(3) Uani 1 1 d . . . . .
O2 O 0.24923(4) 0.43526(14) 0.53067(6) 0.0213(3) Uani 1 1 d . . . . .
N3 N 0.40055(4) 0.59810(16) 0.49076(7) 0.0156(3) Uani 1 1 d . . . . .
O3 O 0.46323(4) 0.61339(14) 0.49442(6) 0.0183(3) Uani 1 1 d . . . . .
C3 C 0.27102(5) 0.52178(18) 0.50777(9) 0.0168(4) Uani 1 1 d . . . . .
C32 C 0.36019(7) 0.1016(2) 0.55663(10) 0.0288(4) Uani 1 1 d . . . . .
H32A H 0.350335 -0.000518 0.537020 0.035 Uiso 1 1 calc R U . . .
H32B H 0.355049 0.115477 0.594643 0.035 Uiso 1 1 calc R U . . .
C4 C 0.44041(5) 0.64302(18) 0.52604(8) 0.0157(3) Uani 1 1 d . . . . .
C31 C 0.33865(6) 0.22473(19) 0.50424(9) 0.0224(4) Uani 1 1 d . . . . .
H31A H 0.333081 0.189784 0.459626 0.027 Uiso 1 1 calc R U . . .
H31B H 0.311753 0.255150 0.501029 0.027 Uiso 1 1 calc R U . . .
N4 N 0.40011(4) 0.71816(15) 0.60721(7) 0.0141(3) Uani 1 1 d . . . . .
O4 O 0.46201(4) 0.82704(13) 0.68224(6) 0.0160(2) Uani 1 1 d . . . . .
C12 C 0.34372(6) 0.8978(2) 0.40234(9) 0.0197(4) Uani 1 1 d . . . . .
H12 H 0.371954 0.878695 0.436158 0.024 Uiso 1 1 calc R U . . .
C6 C 0.43986(5) 0.74812(18) 0.62294(8) 0.0149(3) Uani 1 1 d . . . . .
C5 C 0.46098(5) 0.71307(19) 0.58865(9) 0.0172(4) Uani 1 1 d . . . . .
H5 H 0.489970 0.737338 0.608267 0.021 Uiso 1 1 calc R U . . .
O5 O 0.36852(4) 0.34984(13) 0.52842(6) 0.0200(3) Uani 1 1 d . . . . .
C9 C 0.25919(6) 0.9532(2) 0.29931(9) 0.0232(4) Uani 1 1 d . . . . .
H9 H 0.230971 0.970049 0.264954 0.028 Uiso 1 1 calc R U . . .
C10 C 0.29286(6) 1.0314(2) 0.30132(9) 0.0237(4) Uani 1 1 d . . . . .
H10 H 0.287544 1.104712 0.267690 0.028 Uiso 1 1 calc R U . . .
C8 C 0.26942(5) 0.85005(19) 0.35027(9) 0.0184(4) Uani 1 1 d . . . . .
C11 C 0.33413(6) 1.0040(2) 0.35164(9) 0.0221(4) Uani 1 1 d . . . . .
H11 H 0.356305 1.059065 0.351424 0.027 Uiso 1 1 calc R U . . .
C7 C 0.31029(5) 0.82085(19) 0.40141(8) 0.0166(3) Uani 1 1 d . . . . .
C18 C 0.35448(6) 0.4015(2) 0.66550(9) 0.0204(4) Uani 1 1 d . . . . .
H18 H 0.381193 0.439407 0.675403 0.024 Uiso 1 1 calc R U . . .
C15 C 0.27459(6) 0.2868(2) 0.63601(9) 0.0234(4) Uani 1 1 d . . . . .
H15 H 0.247814 0.248482 0.625596 0.028 Uiso 1 1 calc R U . . .
C14 C 0.27974(5) 0.38064(19) 0.59288(9) 0.0192(4) Uani 1 1 d . . . . .
C17 C 0.35002(6) 0.3077(2) 0.71028(9) 0.0233(4) Uani 1 1 d . . . . .
H17 H 0.374193 0.281505 0.751636 0.028 Uiso 1 1 calc R U . . .
C16 C 0.31095(6) 0.2512(2) 0.69589(9) 0.0246(4) Uani 1 1 d . . . . .
H16 H 0.309064 0.187188 0.727525 0.029 Uiso 1 1 calc R U . . .
C13 C 0.31838(5) 0.43733(18) 0.60590(9) 0.0169(4) Uani 1 1 d . . . . .
C24 C 0.36254(6) 0.4659(2) 0.37706(9) 0.0201(4) Uani 1 1 d . . . . .
H24 H 0.335870 0.458032 0.374118 0.024 Uiso 1 1 calc R U . . .
C21 C 0.44235(6) 0.4904(2) 0.38507(9) 0.0199(4) Uani 1 1 d . . . . .
H21 H 0.469016 0.499908 0.388135 0.024 Uiso 1 1 calc R U . . .
C20 C 0.43489(5) 0.54357(19) 0.43451(8) 0.0174(4) Uani 1 1 d . . . . .
C23 C 0.36929(6) 0.4097(2) 0.32664(9) 0.0226(4) Uani 1 1 d . . . . .
H23 H 0.346755 0.361805 0.288710 0.027 Uiso 1 1 calc R U . . .
C22 C 0.40834(6) 0.4218(2) 0.33036(9) 0.0218(4) Uani 1 1 d . . . . .
H22 H 0.411749 0.382497 0.294906 0.026 Uiso 1 1 calc R U . . .
C25 C 0.39569(5) 0.78646(18) 0.65889(8) 0.0146(3) Uani 1 1 d . . . . .
C27 C 0.44022(6) 0.93485(19) 0.75976(8) 0.0183(4) Uani 1 1 d . . . . .
H27 H 0.466782 0.977611 0.790326 0.022 Uiso 1 1 calc R U . . .
C26 C 0.43367(5) 0.85291(18) 0.70437(8) 0.0154(3) Uani 1 1 d . . . . .
C30 C 0.36116(5) 0.80049(19) 0.66800(8) 0.0166(4) Uani 1 1 d . . . . .
H30 H 0.334985 0.754076 0.638192 0.020 Uiso 1 1 calc R U . . .
O8 O 0.54502(10) 1.0657(4) 0.56647(15) 0.0431(8) Uani 0.5 1 d D U P A -1
C39 C 0.5022(3) 1.0981(14) 0.5477(6) 0.040(2) Uani 0.5 1 d D U P A -1
H39A H 0.498084 1.208844 0.549383 0.048 Uiso 0.5 1 calc R U P A -1
H39B H 0.494703 1.046786 0.578607 0.048 Uiso 0.5 1 calc R U P A -1
C40 C 0.47497(18) 1.0388(8) 0.4764(4) 0.0443(15) Uani 0.5 1 d D U P A -1
H40A H 0.464100 1.123440 0.443696 0.053 Uiso 0.5 1 calc R U P A -1
H40B H 0.450957 0.979056 0.472275 0.053 Uiso 0.5 1 calc R U P A -1
C41 C 0.5052(3) 0.9372(14) 0.4650(5) 0.037(2) Uani 0.5 1 d D U P A -1
H41A H 0.492727 0.836107 0.447423 0.045 Uiso 0.5 1 calc R U P A -1
H41B H 0.512750 0.985339 0.433504 0.045 Uiso 0.5 1 calc R U P A -1
C42 C 0.54324(19) 0.9252(7) 0.5353(3) 0.0409(14) Uani 0.5 1 d D U P A -1
H42A H 0.539775 0.840173 0.560243 0.049 Uiso 0.5 1 calc R U P A -1
H42B H 0.569212 0.908497 0.533159 0.049 Uiso 0.5 1 calc R U P A -1
O6 O 0.4954(5) 0.2226(3) 0.7401(8) 0.038(3) Uani 0.5 1 d D U P B -1
C35 C 0.4786(5) 0.3199(16) 0.7716(8) 0.024(2) Uani 0.5 1 d D U P B -1
H35A H 0.496429 0.316979 0.821081 0.028 Uiso 0.5 1 calc R U P B -1
H35B H 0.449624 0.289861 0.758945 0.028 Uiso 0.5 1 calc R U P B -1
C36 C 0.4794(7) 0.4774(13) 0.7443(8) 0.015(2) Uani 0.5 1 d D U P B -1
H36A H 0.479579 0.558662 0.774142 0.018 Uiso 0.5 1 calc R U P B -1
H36B H 0.455079 0.492343 0.698626 0.018 Uiso 0.5 1 calc R U P B -1
C37 C 0.5207(6) 0.4732(14) 0.7433(8) 0.016(2) Uani 0.5 1 d D U P B -1
H37A H 0.519781 0.542191 0.708621 0.019 Uiso 0.5 1 calc R U P B -1
H37B H 0.544761 0.501738 0.787568 0.019 Uiso 0.5 1 calc R U P B -1
C38 C 0.5237(5) 0.3086(16) 0.7268(10) 0.035(3) Uani 0.5 1 d D U P B -1
H38A H 0.515770 0.298619 0.679018 0.042 Uiso 0.5 1 calc R U P B -1
H38B H 0.552832 0.271048 0.754851 0.042 Uiso 0.5 1 calc R U P B -1
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'
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
N4 Fe1 N1 117.18(6) . . ?
N4 Fe1 N2 103.45(5) . . ?
N1 Fe1 N2 87.14(6) . . ?
N4 Fe1 N3 87.22(5) . . ?
N1 Fe1 N3 98.07(5) . . ?
N2 Fe1 N3 164.49(6) . . ?
N4 Fe1 O5 115.86(5) . . ?
N1 Fe1 O5 126.91(5) . . ?
N2 Fe1 O5 82.96(5) . . ?
N3 Fe1 O5 82.25(5) . . ?
C8 O1 C1 105.39(13) . . ?
N1 C1 C2 129.86(16) . . ?
N1 C1 O1 112.33(14) . . ?
C2 C1 O1 117.81(15) . . ?
O5 C34 C33 106.73(16) . . ?
C20 C19 C24 119.91(16) . . ?
C20 C19 N3 108.52(15) . . ?
C24 C19 N3 131.56(16) . . ?
C1 N1 C7 105.57(14) . . ?
C1 N1 Fe1 123.66(11) . . ?
C7 N1 Fe1 130.18(11) . . ?
C1 C2 C3 120.93(16) . . ?
C34 C33 C32 105.26(16) . . ?
C28 C29 C30 122.00(16) . . ?
C29 C28 C27 121.21(16) . . ?
C3 N2 C13 105.33(14) . . ?
C3 N2 Fe1 123.67(11) . . ?
C13 N2 Fe1 128.31(11) . . ?
C3 O2 C14 105.07(13) . . ?
C4 N3 C19 105.22(14) . . ?
C4 N3 Fe1 126.25(11) . . ?
C19 N3 Fe1 127.84(11) . . ?
C4 O3 C20 104.77(13) . . ?
N2 C3 O2 113.02(15) . . ?
N2 C3 C2 129.14(16) . . ?
O2 C3 C2 117.84(15) . . ?
C31 C32 C33 103.26(15) . . ?
N3 C4 O3 113.24(14) . . ?
N3 C4 C5 128.75(16) . . ?
O3 C4 C5 118.01(15) . . ?
O5 C31 C32 104.06(14) . . ?
C6 N4 C25 104.84(13) . . ?
C6 N4 Fe1 125.46(11) . . ?
C25 N4 Fe1 129.69(11) . . ?
C6 O4 C26 105.44(13) . . ?
C7 C12 C11 117.39(16) . . ?
N4 C6 O4 112.99(14) . . ?
N4 C6 C5 130.05(15) . . ?
O4 C6 C5 116.95(15) . . ?
C6 C5 C4 121.14(16) . . ?
C34 O5 C31 107.19(13) . . ?
C34 O5 Fe1 123.50(11) . . ?
C31 O5 Fe1 129.30(10) . . ?
C8 C9 C10 115.87(17) . . ?
C11 C10 C9 121.34(17) . . ?
C9 C8 O1 127.59(16) . . ?
C9 C8 C7 124.11(17) . . ?
O1 C8 C7 108.29(14) . . ?
C10 C11 C12 121.73(17) . . ?
C8 C7 C12 119.55(16) . . ?
C8 C7 N1 108.38(15) . . ?
C12 C7 N1 132.05(16) . . ?
C13 C18 C17 117.32(17) . . ?
C14 C15 C16 116.04(17) . . ?
C15 C14 C13 123.68(17) . . ?
C15 C14 O2 128.31(16) . . ?
C13 C14 O2 108.01(15) . . ?
C18 C17 C16 121.58(17) . . ?
C17 C16 C15 121.30(17) . . ?
C18 C13 C14 120.07(16) . . ?
C18 C13 N2 131.36(16) . . ?
C14 C13 N2 108.57(15) . . ?
C19 C24 C23 117.18(17) . . ?
C20 C21 C22 115.81(16) . . ?
C21 C20 C19 124.14(16) . . ?
C21 C20 O3 127.61(16) . . ?
C19 C20 O3 108.25(14) . . ?
C24 C23 C22 121.75(17) . . ?
C21 C22 C23 121.21(17) . . ?
C26 C25 C30 119.89(15) . . ?
C26 C25 N4 108.62(14) . . ?
C30 C25 N4 131.44(15) . . ?
C26 C27 C28 115.67(16) . . ?
C27 C26 O4 127.57(15) . . ?
C27 C26 C25 124.30(16) . . ?
O4 C26 C25 108.07(14) . . ?
C25 C30 C29 116.91(16) . . ?
C42 O8 C39 104.8(5) . . ?
O8 C39 C40 106.6(7) . . ?
C39 C40 C41 103.9(6) . . ?
C42 C41 C40 102.4(7) . . ?
O8 C42 C41 105.3(6) . . ?
C38 O6 C35 109.2(5) . . ?
O6 C35 C36 103.4(8) . . ?
C35 C36 C37 101.9(9) . . ?
C38 C37 C36 102.9(10) . . ?
O6 C38 C37 107.4(8) . . ?
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 N4 2.0837(15) . ?
Fe1 N1 2.0849(15) . ?
Fe1 N2 2.0959(14) . ?
Fe1 N3 2.1026(14) . ?
Fe1 O5 2.1778(13) . ?
O1 C8 1.384(2) . ?
O1 C1 1.390(2) . ?
C1 N1 1.343(2) . ?
C1 C2 1.385(2) . ?
C34 O5 1.442(2) . ?
C34 C33 1.523(3) . ?
C19 C20 1.384(2) . ?
C19 C24 1.390(2) . ?
C19 N3 1.405(2) . ?
N1 C7 1.407(2) . ?
C2 C3 1.389(2) . ?
C33 C32 1.529(3) . ?
C29 C28 1.394(3) . ?
C29 C30 1.397(2) . ?
C28 C27 1.395(3) . ?
N2 C3 1.333(2) . ?
N2 C13 1.408(2) . ?
O2 C3 1.385(2) . ?
O2 C14 1.390(2) . ?
N3 C4 1.331(2) . ?
O3 C4 1.382(2) . ?
O3 C20 1.388(2) . ?
C32 C31 1.516(3) . ?
C4 C5 1.392(2) . ?
C31 O5 1.455(2) . ?
N4 C6 1.343(2) . ?
N4 C25 1.412(2) . ?
O4 C6 1.377(2) . ?
O4 C26 1.387(2) . ?
C12 C7 1.393(2) . ?
C12 C11 1.396(2) . ?
C6 C5 1.390(2) . ?
C9 C8 1.378(2) . ?
C9 C10 1.396(3) . ?
C10 C11 1.394(3) . ?
C8 C7 1.392(2) . ?
C18 C13 1.386(2) . ?
C18 C17 1.393(2) . ?
C15 C14 1.375(2) . ?
C15 C16 1.393(3) . ?
C14 C13 1.389(2) . ?
C17 C16 1.393(3) . ?
C24 C23 1.392(2) . ?
C21 C20 1.378(2) . ?
C21 C22 1.392(3) . ?
C23 C22 1.397(3) . ?
C25 C26 1.387(2) . ?
C25 C30 1.390(2) . ?
C27 C26 1.377(2) . ?
O8 C42 1.415(7) . ?
O8 C39 1.437(11) . ?
C39 C40 1.525(9) . ?
C40 C41 1.547(12) . ?
C41 C42 1.523(9) . ?
O6 C38 1.437(11) . ?
O6 C35 1.444(10) . ?
C35 C36 1.528(10) . ?
C36 C37 1.529(5) . ?
C37 C38 1.516(10) . ?
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
C8 O1 C1 N1 -2.29(18) . . . . ?
C8 O1 C1 C2 177.63(15) . . . . ?
C2 C1 N1 C7 -177.82(18) . . . . ?
O1 C1 N1 C7 2.08(18) . . . . ?
C2 C1 N1 Fe1 10.2(3) . . . . ?
O1 C1 N1 Fe1 -169.87(10) . . . . ?
N1 C1 C2 C3 7.1(3) . . . . ?
O1 C1 C2 C3 -172.76(15) . . . . ?
O5 C34 C33 C32 2.1(2) . . . . ?
C30 C29 C28 C27 0.7(3) . . . . ?
C20 C19 N3 C4 -0.01(18) . . . . ?
C24 C19 N3 C4 178.61(18) . . . . ?
C20 C19 N3 Fe1 -170.88(11) . . . . ?
C24 C19 N3 Fe1 7.7(3) . . . . ?
C13 N2 C3 O2 0.01(18) . . . . ?
Fe1 N2 C3 O2 162.73(10) . . . . ?
C13 N2 C3 C2 -179.81(17) . . . . ?
Fe1 N2 C3 C2 -17.1(3) . . . . ?
C14 O2 C3 N2 -0.64(18) . . . . ?
C14 O2 C3 C2 179.21(15) . . . . ?
C1 C2 C3 N2 -3.2(3) . . . . ?
C1 C2 C3 O2 176.95(15) . . . . ?
C34 C33 C32 C31 19.5(2) . . . . ?
C19 N3 C4 O3 0.16(18) . . . . ?
Fe1 N3 C4 O3 171.22(10) . . . . ?
C19 N3 C4 C5 -179.62(17) . . . . ?
Fe1 N3 C4 C5 -8.6(3) . . . . ?
C20 O3 C4 N3 -0.24(18) . . . . ?
C20 O3 C4 C5 179.57(14) . . . . ?
C33 C32 C31 O5 -34.15(18) . . . . ?
C25 N4 C6 O4 1.86(17) . . . . ?
Fe1 N4 C6 O4 -177.06(10) . . . . ?
C25 N4 C6 C5 -177.50(17) . . . . ?
Fe1 N4 C6 C5 3.6(3) . . . . ?
C26 O4 C6 N4 -2.01(17) . . . . ?
C26 O4 C6 C5 177.44(14) . . . . ?
N4 C6 C5 C4 3.9(3) . . . . ?
O4 C6 C5 C4 -175.47(14) . . . . ?
N3 C4 C5 C6 -1.1(3) . . . . ?
O3 C4 C5 C6 179.13(15) . . . . ?
C33 C34 O5 C31 -24.3(2) . . . . ?
C33 C34 O5 Fe1 155.25(13) . . . . ?
C32 C31 O5 C34 36.94(18) . . . . ?
C32 C31 O5 Fe1 -142.61(12) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C10 C9 C8 O1 177.67(16) . . . . ?
C10 C9 C8 C7 -0.4(3) . . . . ?
C1 O1 C8 C9 -176.83(17) . . . . ?
C1 O1 C8 C7 1.51(18) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C7 C12 C11 C10 -0.8(3) . . . . ?
C9 C8 C7 C12 -0.6(3) . . . . ?
O1 C8 C7 C12 -178.97(15) . . . . ?
C9 C8 C7 N1 178.09(16) . . . . ?
O1 C8 C7 N1 -0.32(18) . . . . ?
C11 C12 C7 C8 1.2(2) . . . . ?
C11 C12 C7 N1 -177.11(17) . . . . ?
C1 N1 C7 C8 -1.05(18) . . . . ?
Fe1 N1 C7 C8 170.18(11) . . . . ?
C1 N1 C7 C12 177.37(18) . . . . ?
Fe1 N1 C7 C12 -11.4(3) . . . . ?
C16 C15 C14 C13 0.8(3) . . . . ?
C16 C15 C14 O2 -179.32(17) . . . . ?
C3 O2 C14 C15 -178.85(18) . . . . ?
C3 O2 C14 C13 1.00(17) . . . . ?
C13 C18 C17 C16 0.3(3) . . . . ?
C18 C17 C16 C15 -0.2(3) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C17 C18 C13 C14 0.2(2) . . . . ?
C17 C18 C13 N2 -179.32(17) . . . . ?
C15 C14 C13 C18 -0.8(3) . . . . ?
O2 C14 C13 C18 179.33(15) . . . . ?
C15 C14 C13 N2 178.82(16) . . . . ?
O2 C14 C13 N2 -1.04(18) . . . . ?
C3 N2 C13 C18 -179.79(18) . . . . ?
Fe1 N2 C13 C18 18.6(3) . . . . ?
C3 N2 C13 C14 0.64(18) . . . . ?
Fe1 N2 C13 C14 -161.00(12) . . . . ?
C20 C19 C24 C23 0.0(3) . . . . ?
N3 C19 C24 C23 -178.47(17) . . . . ?
C22 C21 C20 C19 -0.9(3) . . . . ?
C22 C21 C20 O3 178.69(16) . . . . ?
C24 C19 C20 C21 0.7(3) . . . . ?
N3 C19 C20 C21 179.49(16) . . . . ?
C24 C19 C20 O3 -178.95(15) . . . . ?
N3 C19 C20 O3 -0.13(18) . . . . ?
C4 O3 C20 C21 -179.39(17) . . . . ?
C4 O3 C20 C19 0.22(17) . . . . ?
C19 C24 C23 C22 -0.5(3) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
C24 C23 C22 C21 0.3(3) . . . . ?
C6 N4 C25 C26 -0.98(17) . . . . ?
Fe1 N4 C25 C26 177.89(11) . . . . ?
C6 N4 C25 C30 176.09(17) . . . . ?
Fe1 N4 C25 C30 -5.0(3) . . . . ?
C29 C28 C27 C26 0.7(2) . . . . ?
C28 C27 C26 O4 176.07(15) . . . . ?
C28 C27 C26 C25 -1.0(2) . . . . ?
C6 O4 C26 C27 -176.17(16) . . . . ?
C6 O4 C26 C25 1.28(17) . . . . ?
C30 C25 C26 C27 -0.1(3) . . . . ?
N4 C25 C26 C27 177.34(15) . . . . ?
C30 C25 C26 O4 -177.67(14) . . . . ?
N4 C25 C26 O4 -0.21(17) . . . . ?
C26 C25 C30 C29 1.5(2) . . . . ?
N4 C25 C30 C29 -175.29(16) . . . . ?
C28 C29 C30 C25 -1.8(2) . . . . ?
C42 O8 C39 C40 -35.2(10) . . . . ?
O8 C39 C40 C41 13.7(15) . . . . ?
C39 C40 C41 C42 10.9(14) . . . . ?
C39 O8 C42 C41 42.7(6) . . . . ?
C40 C41 C42 O8 -32.7(10) . . . . ?
C38 O6 C35 C36 29(2) . . . . ?
O6 C35 C36 C37 -38.6(12) . . . . ?
C35 C36 C37 C38 34.0(5) . . . . ?
C35 O6 C38 C37 -7(2) . . . . ?
C36 C37 C38 O6 -17.7(15) . . . . ?
