#------------------------------------------------------------------------------
#$Date: 2022-07-30 01:49:57 +0300 (Sat, 30 Jul 2022) $
#$Revision: 277003 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/08/7710846.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_7710846
loop_
_publ_author_name
'Hoshino, Norihisa'
'Hayashi, Akari'
'Akutagawa, Tomoyuki'
_publ_section_title
;
 The strong correlations between thermal conductivities and electronic
 spin states in crystals of Fe(III) spin crossover complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01597H
_journal_year                    2022
_chemical_formula_moiety         'C22 H30 Fe N4 O2 1+, N O3 1-'
_chemical_formula_sum            'C22 H30 Fe N5 O5'
_chemical_formula_weight         500.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-20 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.921(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.3752(3)
_cell_length_b                   26.2191(7)
_cell_length_c                   16.9929(5)
_cell_measurement_reflns_used    22452
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.14
_cell_measurement_theta_min      3.11
_cell_volume                     4611.7(2)
_computing_cell_refinement       'RAPID AUTO (Rigaku, 2011)'
_computing_data_collection       'RAPID AUTO (Rigaku, 2011)'
_computing_data_reduction        'RAPID AUTO (Rigaku, 2011)'
_computing_molecular_graphics    'Mercury (CCDC, 2020)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51511
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.218
_diffrn_reflns_theta_min         3.104
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    5.617
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8646
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 2011)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_preparation       'Magnetic properties,Thermal Conductivity'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0724P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4654
_reflns_number_total             8400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01597h2.cif
_cod_data_source_block           1_100K
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710846
_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   0.604
_shelx_estimated_absorpt_t_max   0.604
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.41866(7) 0.63612(3) 0.29109(4) 0.0373(2) Uani 1 1 d . . . . .
Fe2 Fe 0.97870(8) 0.63965(3) 0.74978(4) 0.0357(2) Uani 1 1 d . . . . .
O1 O 0.3724(3) 0.68192(13) 0.37145(18) 0.0464(10) Uani 1 1 d . . . . .
O2 O 0.3288(3) 0.67211(12) 0.20671(19) 0.0464(10) Uani 1 1 d . . . . .
O3 O 0.9071(3) 0.66947(12) 0.83756(18) 0.0376(9) Uani 1 1 d . . . . .
O4 O 0.9037(3) 0.68717(11) 0.67854(17) 0.0369(8) Uani 1 1 d . . . . .
O5 O 0.5062(3) 0.48836(13) 0.2943(2) 0.0484(10) Uani 1 1 d . . . . .
O6 O 0.6347(6) 0.43636(19) 0.2455(3) 0.162(3) Uani 1 1 d . . . . .
O7 O 0.6505(5) 0.44826(17) 0.3676(4) 0.108(2) Uani 1 1 d . . . . .
O8 O 0.7808(6) 0.55614(17) 0.3273(3) 0.125(2) Uani 1 1 d . . . . .
O9 O 0.8051(6) 0.53172(17) 0.2154(3) 0.124(2) Uani 1 1 d . . . . .
O10 O 0.9294(4) 0.50350(16) 0.3071(3) 0.0892(16) Uani 1 1 d . . . . .
N1 N 0.5767(4) 0.67954(16) 0.2766(2) 0.0385(11) Uani 1 1 d . . . . .
N2 N 0.5129(4) 0.58984(15) 0.2081(2) 0.0412(11) Uani 1 1 d . . . . .
H1 H 0.567026 0.564149 0.238758 0.049 Uiso 1 1 calc R U . . .
N3 N 0.2600(4) 0.59084(14) 0.2982(2) 0.0363(10) Uani 1 1 d . . . . .
N4 N 0.4870(4) 0.58643(15) 0.3825(2) 0.0384(11) Uani 1 1 d . . . . .
H2 H 0.521578 0.555277 0.357296 0.046 Uiso 1 1 calc R U . . .
N5 N 1.1237(4) 0.68565(14) 0.7564(2) 0.0331(10) Uani 1 1 d . . . . .
N6 N 1.0725(4) 0.60922(15) 0.6579(2) 0.0382(11) Uani 1 1 d . . . . .
H3 H 1.125346 0.579781 0.679160 0.046 Uiso 1 1 calc R U . . .
N7 N 0.8277(4) 0.59614(14) 0.7431(2) 0.0371(11) Uani 1 1 d . . . . .
N8 N 1.0545(4) 0.58381(15) 0.8230(2) 0.0384(11) Uani 1 1 d . . . . .
H4 H 1.099586 0.558709 0.790116 0.046 Uiso 1 1 calc R U . . .
N9 N 0.6002(6) 0.45802(18) 0.3024(4) 0.0582(14) Uani 1 1 d . . . . .
N10 N 0.8386(5) 0.53074(17) 0.2840(3) 0.0505(13) Uani 1 1 d . . . . .
C1 C 0.4044(5) 0.7303(2) 0.3825(3) 0.0444(14) Uani 1 1 d . . . . .
C2 C 0.3388(5) 0.7595(2) 0.4360(3) 0.0422(14) Uani 1 1 d . . . . .
H5 H 0.272594 0.743914 0.463598 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3669(5) 0.8097(2) 0.4499(3) 0.0476(15) Uani 1 1 d . . . . .
H6 H 0.321012 0.828177 0.487060 0.057 Uiso 1 1 calc R U . . .
C4 C 0.4627(5) 0.8342(2) 0.4099(3) 0.0506(15) Uani 1 1 d . . . . .
H7 H 0.480743 0.869332 0.418271 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5297(5) 0.8063(2) 0.3584(3) 0.0475(15) Uani 1 1 d . . . . .
H8 H 0.595415 0.822652 0.331426 0.057 Uiso 1 1 calc R U . . .
C6 C 0.5050(5) 0.7544(2) 0.3438(3) 0.0409(14) Uani 1 1 d . . . . .
C7 C 0.5885(5) 0.7270(2) 0.2943(3) 0.0404(13) Uani 1 1 d . . . . .
H9 H 0.657075 0.745327 0.273096 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6734(5) 0.6558(2) 0.2293(3) 0.0465(15) Uani 1 1 d . . . . .
H10 H 0.732682 0.634209 0.263074 0.056 Uiso 1 1 calc R U . . .
H11 H 0.724858 0.682319 0.204331 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6015(5) 0.6238(2) 0.1672(3) 0.0448(14) Uani 1 1 d . . . . .
H12 H 0.551663 0.645905 0.128886 0.054 Uiso 1 1 calc R U . . .
H13 H 0.662952 0.603273 0.138266 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4230(5) 0.5615(2) 0.1516(3) 0.0490(15) Uani 1 1 d . . . . .
H14 H 0.372758 0.586462 0.118343 0.059 Uiso 1 1 calc R U . . .
H15 H 0.361254 0.542072 0.181911 0.059 Uiso 1 1 calc R U . . .
C11 C 0.4894(5) 0.5248(2) 0.0983(3) 0.0620(17) Uani 1 1 d . . . . .
H16 H 0.544073 0.501271 0.130542 0.074 Uiso 1 1 calc R U . . .
H17 H 0.542891 0.544071 0.063353 0.074 Uiso 1 1 calc R U . . .
H18 H 0.424069 0.505374 0.066492 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2136(5) 0.6657(2) 0.1698(3) 0.0401(13) Uani 1 1 d . . . . .
C13 C 0.1761(6) 0.6995(2) 0.1088(3) 0.0470(15) Uani 1 1 d . . . . .
H19 H 0.231792 0.726696 0.096629 0.056 Uiso 1 1 calc R U . . .
C14 C 0.0601(6) 0.6937(2) 0.0663(3) 0.0576(17) Uani 1 1 d . . . . .
H20 H 0.037269 0.716436 0.024059 0.069 Uiso 1 1 calc R U . . .
C15 C -0.0245(6) 0.6552(2) 0.0840(3) 0.0566(17) Uani 1 1 d . . . . .
H21 H -0.104205 0.651167 0.053721 0.068 Uiso 1 1 calc R U . . .
C16 C 0.0080(5) 0.6227(2) 0.1460(3) 0.0516(15) Uani 1 1 d . . . . .
H22 H -0.050936 0.596695 0.158697 0.062 Uiso 1 1 calc R U . . .
C17 C 0.1264(5) 0.6272(2) 0.1907(3) 0.0402(13) Uani 1 1 d . . . . .
C18 C 0.1526(5) 0.59275(19) 0.2554(3) 0.0408(13) Uani 1 1 d . . . . .
H23 H 0.086114 0.569707 0.267497 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2717(5) 0.55206(18) 0.3613(3) 0.0406(13) Uani 1 1 d . . . . .
H24 H 0.298585 0.518966 0.339669 0.049 Uiso 1 1 calc R U . . .
H25 H 0.187613 0.547336 0.384604 0.049 Uiso 1 1 calc R U . . .
C20 C 0.3725(5) 0.57092(19) 0.4236(3) 0.0434(14) Uani 1 1 d . . . . .
H26 H 0.338474 0.600263 0.452396 0.052 Uiso 1 1 calc R U . . .
H27 H 0.395548 0.543452 0.461939 0.052 Uiso 1 1 calc R U . . .
C21 C 0.5913(5) 0.60704(19) 0.4377(3) 0.0434(14) Uani 1 1 d . . . . .
H28 H 0.556758 0.636439 0.466157 0.052 Uiso 1 1 calc R U . . .
H29 H 0.661869 0.619816 0.406640 0.052 Uiso 1 1 calc R U . . .
C22 C 0.6468(5) 0.5690(2) 0.4975(3) 0.0501(15) Uani 1 1 d . . . . .
H30 H 0.671607 0.537894 0.470280 0.060 Uiso 1 1 calc R U . . .
H31 H 0.581773 0.560665 0.534651 0.060 Uiso 1 1 calc R U . . .
H32 H 0.723006 0.583698 0.526226 0.060 Uiso 1 1 calc R U . . .
C23 C 0.9238(5) 0.71765(19) 0.8585(3) 0.0347(12) Uani 1 1 d . . . . .
C24 C 0.8377(5) 0.73921(19) 0.9096(3) 0.0386(13) Uani 1 1 d . . . . .
H33 H 0.772528 0.718383 0.929604 0.046 Uiso 1 1 calc R U . . .
C25 C 0.8454(5) 0.7898(2) 0.9312(3) 0.0413(14) Uani 1 1 d . . . . .
H34 H 0.784255 0.803388 0.964632 0.050 Uiso 1 1 calc R U . . .
C26 C 0.9415(5) 0.8212(2) 0.9049(3) 0.0470(15) Uani 1 1 d . . . . .
H35 H 0.945175 0.856312 0.918397 0.056 Uiso 1 1 calc R U . . .
C27 C 1.0310(5) 0.79997(19) 0.8588(3) 0.0432(14) Uani 1 1 d . . . . .
H36 H 1.099957 0.820532 0.842911 0.052 Uiso 1 1 calc R U . . .
C28 C 1.0238(5) 0.74937(18) 0.8347(3) 0.0350(12) Uani 1 1 d . . . . .
C29 C 1.1237(5) 0.73043(19) 0.7874(3) 0.0356(12) Uani 1 1 d . . . . .
H37 H 1.193954 0.752432 0.778527 0.043 Uiso 1 1 calc R U . . .
C30 C 1.2286(5) 0.67099(18) 0.7070(3) 0.0393(13) Uani 1 1 d . . . . .
H38 H 1.285747 0.645430 0.734408 0.047 Uiso 1 1 calc R U . . .
H39 H 1.280893 0.701133 0.694529 0.047 Uiso 1 1 calc R U . . .
C31 C 1.1632(5) 0.64874(18) 0.6329(3) 0.0374(13) Uani 1 1 d . . . . .
H40 H 1.115697 0.675611 0.601924 0.045 Uiso 1 1 calc R U . . .
H41 H 1.227872 0.633427 0.599781 0.045 Uiso 1 1 calc R U . . .
C32 C 0.9859(5) 0.5899(2) 0.5910(3) 0.0432(14) Uani 1 1 d . . . . .
H42 H 0.931440 0.618410 0.569751 0.052 Uiso 1 1 calc R U . . .
H43 H 0.927677 0.563779 0.611242 0.052 Uiso 1 1 calc R U . . .
C33 C 1.0569(5) 0.5667(2) 0.5239(3) 0.0506(15) Uani 1 1 d . . . . .
H44 H 1.108468 0.593131 0.500037 0.061 Uiso 1 1 calc R U . . .
H45 H 0.994026 0.552745 0.483997 0.061 Uiso 1 1 calc R U . . .
H46 H 1.113975 0.539366 0.544723 0.061 Uiso 1 1 calc R U . . .
C34 C 0.7787(5) 0.69083(19) 0.6552(3) 0.0359(13) Uani 1 1 d . . . . .
C35 C 0.7398(5) 0.73390(18) 0.6105(3) 0.0361(12) Uani 1 1 d . . . . .
H47 H 0.802094 0.758929 0.599145 0.043 Uiso 1 1 calc R U . . .
C36 C 0.6137(5) 0.74046(19) 0.5830(3) 0.0406(13) Uani 1 1 d . . . . .
H48 H 0.589758 0.769736 0.552490 0.049 Uiso 1 1 calc R U . . .
C37 C 0.5203(5) 0.7047(2) 0.5995(3) 0.0413(13) Uani 1 1 d . . . . .
H49 H 0.432840 0.709535 0.580534 0.050 Uiso 1 1 calc R U . . .
C38 C 0.5554(5) 0.6625(2) 0.6431(3) 0.0413(14) Uani 1 1 d . . . . .
H50 H 0.491694 0.637944 0.654165 0.050 Uiso 1 1 calc R U . . .
C39 C 0.6842(5) 0.65477(18) 0.6719(3) 0.0333(12) Uani 1 1 d . . . . .
C40 C 0.7144(5) 0.60842(18) 0.7144(3) 0.0377(13) Uani 1 1 d . . . . .
H51 H 0.645753 0.585281 0.721598 0.045 Uiso 1 1 calc R U . . .
C41 C 0.8460(5) 0.54793(18) 0.7862(3) 0.0449(14) Uani 1 1 d . . . . .
H52 H 0.878454 0.521320 0.751262 0.054 Uiso 1 1 calc R U . . .
H53 H 0.763008 0.536197 0.805360 0.054 Uiso 1 1 calc R U . . .
C42 C 0.9431(5) 0.55755(19) 0.8551(3) 0.0454(14) Uani 1 1 d . . . . .
H54 H 0.904601 0.579168 0.895084 0.055 Uiso 1 1 calc R U . . .
H55 H 0.970933 0.524914 0.880152 0.055 Uiso 1 1 calc R U . . .
C43 C 1.1486(5) 0.60176(18) 0.8866(3) 0.0394(13) Uani 1 1 d . . . . .
H56 H 1.106919 0.628396 0.917394 0.047 Uiso 1 1 calc R U . . .
H57 H 1.222537 0.617761 0.862151 0.047 Uiso 1 1 calc R U . . .
C44 C 1.2000(5) 0.56028(19) 0.9429(3) 0.0498(15) Uani 1 1 d . . . . .
H58 H 1.130704 0.548697 0.975013 0.060 Uiso 1 1 calc R U . . .
H59 H 1.271397 0.573899 0.977354 0.060 Uiso 1 1 calc R U . . .
H60 H 1.230914 0.531496 0.912572 0.060 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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 O2 95.34(14) . . ?
O1 Fe1 N1 88.76(16) . . ?
O2 Fe1 N1 89.37(15) . . ?
O1 Fe1 N3 94.61(15) . . ?
O2 Fe1 N3 88.72(16) . . ?
N1 Fe1 N3 176.27(16) . . ?
O1 Fe1 N4 87.13(14) . . ?
O2 Fe1 N4 168.78(16) . . ?
N1 Fe1 N4 101.64(16) . . ?
N3 Fe1 N4 80.16(16) . . ?
O1 Fe1 N2 167.47(16) . . ?
O2 Fe1 N2 90.41(15) . . ?
N1 Fe1 N2 80.16(16) . . ?
N3 Fe1 N2 96.65(15) . . ?
N4 Fe1 N2 89.37(15) . . ?
O4 Fe2 O3 93.84(13) . . ?
O4 Fe2 N5 84.78(15) . . ?
O3 Fe2 N5 92.43(15) . . ?
O4 Fe2 N7 93.20(16) . . ?
O3 Fe2 N7 85.94(15) . . ?
N5 Fe2 N7 177.32(17) . . ?
O4 Fe2 N8 176.04(15) . . ?
O3 Fe2 N8 88.36(15) . . ?
N5 Fe2 N8 98.43(16) . . ?
N7 Fe2 N8 83.66(16) . . ?
O4 Fe2 N6 87.96(15) . . ?
O3 Fe2 N6 174.97(15) . . ?
N5 Fe2 N6 83.05(16) . . ?
N7 Fe2 N6 98.66(16) . . ?
N8 Fe2 N6 90.12(16) . . ?
C1 O1 Fe1 129.4(3) . . ?
C12 O2 Fe1 132.4(3) . . ?
C23 O3 Fe2 124.0(3) . . ?
C34 O4 Fe2 126.4(3) . . ?
C7 N1 C8 118.8(4) . . ?
C7 N1 Fe1 125.5(4) . . ?
C8 N1 Fe1 114.7(3) . . ?
C9 N2 C10 112.1(4) . . ?
C9 N2 Fe1 107.0(3) . . ?
C10 N2 Fe1 114.3(3) . . ?
C9 N2 H1 107.7 . . ?
C10 N2 H1 107.7 . . ?
Fe1 N2 H1 107.7 . . ?
C18 N3 C19 117.5(4) . . ?
C18 N3 Fe1 127.8(4) . . ?
C19 N3 Fe1 114.7(3) . . ?
C20 N4 C21 112.1(4) . . ?
C20 N4 Fe1 106.1(3) . . ?
C21 N4 Fe1 115.7(3) . . ?
C20 N4 H2 107.5 . . ?
C21 N4 H2 107.5 . . ?
Fe1 N4 H2 107.5 . . ?
C29 N5 C30 119.5(4) . . ?
C29 N5 Fe2 125.0(4) . . ?
C30 N5 Fe2 114.1(3) . . ?
C31 N6 C32 112.4(4) . . ?
C31 N6 Fe2 106.8(3) . . ?
C32 N6 Fe2 114.8(3) . . ?
C31 N6 H3 107.5 . . ?
C32 N6 H3 107.5 . . ?
Fe2 N6 H3 107.5 . . ?
C40 N7 C41 119.4(4) . . ?
C40 N7 Fe2 126.3(4) . . ?
C41 N7 Fe2 113.7(3) . . ?
C42 N8 C43 111.8(4) . . ?
C42 N8 Fe2 106.2(3) . . ?
C43 N8 Fe2 115.0(3) . . ?
C42 N8 H4 107.8 . . ?
C43 N8 H4 107.8 . . ?
Fe2 N8 H4 107.8 . . ?
O6 N9 O7 120.1(7) . . ?
O6 N9 O5 118.9(6) . . ?
O7 N9 O5 120.9(6) . . ?
O8 N10 O9 118.0(6) . . ?
O8 N10 O10 122.6(6) . . ?
O9 N10 O10 119.5(6) . . ?
O1 C1 C2 119.3(5) . . ?
O1 C1 C6 123.1(5) . . ?
C2 C1 C6 117.6(5) . . ?
C3 C2 C1 122.1(5) . . ?
C3 C2 H5 119.0 . . ?
C1 C2 H5 119.0 . . ?
C2 C3 C4 120.6(5) . . ?
C2 C3 H6 119.7 . . ?
C4 C3 H6 119.7 . . ?
C5 C4 C3 118.4(5) . . ?
C5 C4 H7 120.8 . . ?
C3 C4 H7 120.8 . . ?
C4 C5 C6 122.5(5) . . ?
C4 C5 H8 118.7 . . ?
C6 C5 H8 118.7 . . ?
C5 C6 C1 118.7(5) . . ?
C5 C6 C7 118.5(5) . . ?
C1 C6 C7 122.7(5) . . ?
N1 C7 C6 124.7(5) . . ?
N1 C7 H9 117.7 . . ?
C6 C7 H9 117.7 . . ?
N1 C8 C9 107.3(4) . . ?
N1 C8 H10 110.3 . . ?
C9 C8 H10 110.3 . . ?
N1 C8 H11 110.3 . . ?
C9 C8 H11 110.3 . . ?
H10 C8 H11 108.5 . . ?
N2 C9 C8 107.3(4) . . ?
N2 C9 H12 110.3 . . ?
C8 C9 H12 110.3 . . ?
N2 C9 H13 110.3 . . ?
C8 C9 H13 110.3 . . ?
H12 C9 H13 108.5 . . ?
N2 C10 C11 114.3(4) . . ?
N2 C10 H14 108.7 . . ?
C11 C10 H14 108.7 . . ?
N2 C10 H15 108.7 . . ?
C11 C10 H15 108.7 . . ?
H14 C10 H15 107.6 . . ?
C10 C11 H16 109.5 . . ?
C10 C11 H17 109.5 . . ?
H16 C11 H17 109.5 . . ?
C10 C11 H18 109.5 . . ?
H16 C11 H18 109.5 . . ?
H17 C11 H18 109.5 . . ?
O2 C12 C13 118.0(5) . . ?
O2 C12 C17 122.9(5) . . ?
C13 C12 C17 119.1(5) . . ?
C14 C13 C12 120.8(6) . . ?
C14 C13 H19 119.6 . . ?
C12 C13 H19 119.6 . . ?
C13 C14 C15 120.8(6) . . ?
C13 C14 H20 119.6 . . ?
C15 C14 H20 119.6 . . ?
C16 C15 C14 119.5(6) . . ?
C16 C15 H21 120.2 . . ?
C14 C15 H21 120.2 . . ?
C15 C16 C17 121.3(6) . . ?
C15 C16 H22 119.4 . . ?
C17 C16 H22 119.4 . . ?
C16 C17 C12 118.3(5) . . ?
C16 C17 C18 118.3(5) . . ?
C12 C17 C18 123.4(5) . . ?
N3 C18 C17 124.6(5) . . ?
N3 C18 H23 117.7 . . ?
C17 C18 H23 117.7 . . ?
N3 C19 C20 107.5(4) . . ?
N3 C19 H24 110.2 . . ?
C20 C19 H24 110.2 . . ?
N3 C19 H25 110.2 . . ?
C20 C19 H25 110.2 . . ?
H24 C19 H25 108.5 . . ?
N4 C20 C19 107.4(4) . . ?
N4 C20 H26 110.2 . . ?
C19 C20 H26 110.2 . . ?
N4 C20 H27 110.2 . . ?
C19 C20 H27 110.2 . . ?
H26 C20 H27 108.5 . . ?
N4 C21 C22 114.4(4) . . ?
N4 C21 H28 108.7 . . ?
C22 C21 H28 108.7 . . ?
N4 C21 H29 108.7 . . ?
C22 C21 H29 108.7 . . ?
H28 C21 H29 107.6 . . ?
C21 C22 H30 109.5 . . ?
C21 C22 H31 109.5 . . ?
H30 C22 H31 109.5 . . ?
C21 C22 H32 109.5 . . ?
H30 C22 H32 109.5 . . ?
H31 C22 H32 109.5 . . ?
O3 C23 C24 118.3(5) . . ?
O3 C23 C28 125.0(4) . . ?
C24 C23 C28 116.8(5) . . ?
C25 C24 C23 121.6(5) . . ?
C25 C24 H33 119.2 . . ?
C23 C24 H33 119.2 . . ?
C24 C25 C26 120.9(5) . . ?
C24 C25 H34 119.5 . . ?
C26 C25 H34 119.5 . . ?
C27 C26 C25 118.1(5) . . ?
C27 C26 H35 120.9 . . ?
C25 C26 H35 120.9 . . ?
C26 C27 C28 122.0(5) . . ?
C26 C27 H36 119.0 . . ?
C28 C27 H36 119.0 . . ?
C27 C28 C23 120.3(5) . . ?
C27 C28 C29 117.8(5) . . ?
C23 C28 C29 121.8(5) . . ?
N5 C29 C28 124.2(5) . . ?
N5 C29 H37 117.9 . . ?
C28 C29 H37 117.9 . . ?
N5 C30 C31 105.7(4) . . ?
N5 C30 H38 110.6 . . ?
C31 C30 H38 110.6 . . ?
N5 C30 H39 110.6 . . ?
C31 C30 H39 110.6 . . ?
H38 C30 H39 108.7 . . ?
N6 C31 C30 106.8(4) . . ?
N6 C31 H40 110.4 . . ?
C30 C31 H40 110.4 . . ?
N6 C31 H41 110.4 . . ?
C30 C31 H41 110.4 . . ?
H40 C31 H41 108.6 . . ?
N6 C32 C33 114.1(4) . . ?
N6 C32 H42 108.7 . . ?
C33 C32 H42 108.7 . . ?
N6 C32 H43 108.7 . . ?
C33 C32 H43 108.7 . . ?
H42 C32 H43 107.6 . . ?
C32 C33 H44 109.5 . . ?
C32 C33 H45 109.5 . . ?
H44 C33 H45 109.5 . . ?
C32 C33 H46 109.5 . . ?
H44 C33 H46 109.5 . . ?
H45 C33 H46 109.5 . . ?
O4 C34 C39 124.7(5) . . ?
O4 C34 C35 117.1(5) . . ?
C39 C34 C35 118.2(5) . . ?
C36 C35 C34 121.2(5) . . ?
C36 C35 H47 119.4 . . ?
C34 C35 H47 119.4 . . ?
C35 C36 C37 120.6(5) . . ?
C35 C36 H48 119.7 . . ?
C37 C36 H48 119.7 . . ?
C38 C37 C36 119.4(5) . . ?
C38 C37 H49 120.3 . . ?
C36 C37 H49 120.3 . . ?
C37 C38 C39 121.1(5) . . ?
C37 C38 H50 119.5 . . ?
C39 C38 H50 119.5 . . ?
C34 C39 C38 119.5(5) . . ?
C34 C39 C40 122.7(5) . . ?
C38 C39 C40 117.7(5) . . ?
N7 C40 C39 124.5(5) . . ?
N7 C40 H51 117.8 . . ?
C39 C40 H51 117.8 . . ?
N7 C41 C42 107.4(4) . . ?
N7 C41 H52 110.2 . . ?
C42 C41 H52 110.2 . . ?
N7 C41 H53 110.2 . . ?
C42 C41 H53 110.2 . . ?
H52 C41 H53 108.5 . . ?
N8 C42 C41 106.8(4) . . ?
N8 C42 H54 110.4 . . ?
C41 C42 H54 110.4 . . ?
N8 C42 H55 110.4 . . ?
C41 C42 H55 110.4 . . ?
H54 C42 H55 108.6 . . ?
N8 C43 C44 114.6(4) . . ?
N8 C43 H56 108.6 . . ?
C44 C43 H56 108.6 . . ?
N8 C43 H57 108.6 . . ?
C44 C43 H57 108.6 . . ?
H56 C43 H57 107.6 . . ?
C43 C44 H58 109.5 . . ?
C43 C44 H59 109.5 . . ?
H58 C44 H59 109.5 . . ?
C43 C44 H60 109.5 . . ?
H58 C44 H60 109.5 . . ?
H59 C44 H60 109.5 . . ?
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 1.904(3) . ?
Fe1 O2 1.906(3) . ?
Fe1 N1 2.025(4) . ?
Fe1 N3 2.040(4) . ?
Fe1 N4 2.112(4) . ?
Fe1 N2 2.146(4) . ?
Fe2 O4 1.869(3) . ?
Fe2 O3 1.881(3) . ?
Fe2 N5 1.925(4) . ?
Fe2 N7 1.935(4) . ?
Fe2 N8 2.044(4) . ?
Fe2 N6 2.057(4) . ?
O1 C1 1.322(6) . ?
O2 C12 1.322(6) . ?
O3 C23 1.320(5) . ?
O4 C34 1.334(5) . ?
O5 N9 1.259(5) . ?
O6 N9 1.198(6) . ?
O7 N9 1.219(6) . ?
O8 N10 1.186(5) . ?
O9 N10 1.194(5) . ?
O10 N10 1.226(5) . ?
N1 C7 1.283(6) . ?
N1 C8 1.466(6) . ?
N2 C9 1.487(6) . ?
N2 C10 1.490(6) . ?
N2 H1 1.0000 . ?
N3 C18 1.289(5) . ?
N3 C19 1.476(6) . ?
N4 C20 1.476(5) . ?
N4 C21 1.484(5) . ?
N4 H2 1.0000 . ?
N5 C29 1.287(5) . ?
N5 C30 1.470(5) . ?
N6 C31 1.481(5) . ?
N6 C32 1.489(5) . ?
N6 H3 1.0000 . ?
N7 C40 1.283(5) . ?
N7 C41 1.467(5) . ?
N8 C42 1.481(5) . ?
N8 C43 1.483(5) . ?
N8 H4 1.0000 . ?
C1 C2 1.401(6) . ?
C1 C6 1.419(7) . ?
C2 C3 1.364(6) . ?
C2 H5 0.9500 . ?
C3 C4 1.397(7) . ?
C3 H6 0.9500 . ?
C4 C5 1.366(6) . ?
C4 H7 0.9500 . ?
C5 C6 1.404(7) . ?
C5 H8 0.9500 . ?
C6 C7 1.441(6) . ?
C7 H9 0.9500 . ?
C8 C9 1.506(7) . ?
C8 H10 0.9900 . ?
C8 H11 0.9900 . ?
C9 H12 0.9900 . ?
C9 H13 0.9900 . ?
C10 C11 1.519(6) . ?
C10 H14 0.9900 . ?
C10 H15 0.9900 . ?
C11 H16 0.9800 . ?
C11 H17 0.9800 . ?
C11 H18 0.9800 . ?
C12 C13 1.397(6) . ?
C12 C17 1.417(7) . ?
C13 C14 1.369(7) . ?
C13 H19 0.9500 . ?
C14 C15 1.384(7) . ?
C14 H20 0.9500 . ?
C15 C16 1.378(7) . ?
C15 H21 0.9500 . ?
C16 C17 1.405(6) . ?
C16 H22 0.9500 . ?
C17 C18 1.435(6) . ?
C18 H23 0.9500 . ?
C19 C20 1.519(6) . ?
C19 H24 0.9900 . ?
C19 H25 0.9900 . ?
C20 H26 0.9900 . ?
C20 H27 0.9900 . ?
C21 C22 1.509(6) . ?
C21 H28 0.9900 . ?
C21 H29 0.9900 . ?
C22 H30 0.9800 . ?
C22 H31 0.9800 . ?
C22 H32 0.9800 . ?
C23 C24 1.407(6) . ?
C23 C28 1.410(6) . ?
C24 C25 1.376(6) . ?
C24 H33 0.9500 . ?
C25 C26 1.391(6) . ?
C25 H34 0.9500 . ?
C26 C27 1.372(6) . ?
C26 H35 0.9500 . ?
C27 C28 1.389(6) . ?
C27 H36 0.9500 . ?
C28 C29 1.443(6) . ?
C29 H37 0.9500 . ?
C30 C31 1.507(6) . ?
C30 H38 0.9900 . ?
C30 H39 0.9900 . ?
C31 H40 0.9900 . ?
C31 H41 0.9900 . ?
C32 C33 1.525(6) . ?
C32 H42 0.9900 . ?
C32 H43 0.9900 . ?
C33 H44 0.9800 . ?
C33 H45 0.9800 . ?
C33 H46 0.9800 . ?
C34 C39 1.404(6) . ?
C34 C35 1.405(6) . ?
C35 C36 1.370(6) . ?
C35 H47 0.9500 . ?
C36 C37 1.390(6) . ?
C36 H48 0.9500 . ?
C37 C38 1.368(6) . ?
C37 H49 0.9500 . ?
C38 C39 1.406(6) . ?
C38 H50 0.9500 . ?
C39 C40 1.437(6) . ?
C40 H51 0.9500 . ?
C41 C42 1.512(6) . ?
C41 H52 0.9900 . ?
C41 H53 0.9900 . ?
C42 H54 0.9900 . ?
C42 H55 0.9900 . ?
C43 C44 1.520(6) . ?
C43 H56 0.9900 . ?
C43 H57 0.9900 . ?
C44 H58 0.9800 . ?
C44 H59 0.9800 . ?
C44 H60 0.9800 . ?
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
O4 Fe2 O3 C23 -56.2(4) . . . . ?
N5 Fe2 O3 C23 28.7(4) . . . . ?
N7 Fe2 O3 C23 -149.2(4) . . . . ?
N8 Fe2 O3 C23 127.1(4) . . . . ?
O3 Fe2 O4 C34 -70.9(4) . . . . ?
N5 Fe2 O4 C34 -163.0(4) . . . . ?
N7 Fe2 O4 C34 15.2(4) . . . . ?
N6 Fe2 O4 C34 113.8(4) . . . . ?
Fe1 O1 C1 C2 167.3(3) . . . . ?
Fe1 O1 C1 C6 -14.3(7) . . . . ?
O1 C1 C2 C3 -179.8(5) . . . . ?
C6 C1 C2 C3 1.7(8) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
C2 C3 C4 C5 -1.8(8) . . . . ?
C3 C4 C5 C6 0.6(8) . . . . ?
C4 C5 C6 C1 1.7(8) . . . . ?
C4 C5 C6 C7 -174.3(5) . . . . ?
O1 C1 C6 C5 178.7(5) . . . . ?
C2 C1 C6 C5 -2.8(7) . . . . ?
O1 C1 C6 C7 -5.4(8) . . . . ?
C2 C1 C6 C7 173.1(5) . . . . ?
C8 N1 C7 C6 -176.4(4) . . . . ?
Fe1 N1 C7 C6 15.4(7) . . . . ?
C5 C6 C7 N1 179.7(5) . . . . ?
C1 C6 C7 N1 3.9(8) . . . . ?
C7 N1 C8 C9 -135.3(5) . . . . ?
Fe1 N1 C8 C9 34.1(5) . . . . ?
C10 N2 C9 C8 171.9(4) . . . . ?
Fe1 N2 C9 C8 45.7(4) . . . . ?
N1 C8 C9 N2 -52.2(5) . . . . ?
C9 N2 C10 C11 63.6(6) . . . . ?
Fe1 N2 C10 C11 -174.3(4) . . . . ?
Fe1 O2 C12 C13 -179.8(3) . . . . ?
Fe1 O2 C12 C17 1.8(7) . . . . ?
O2 C12 C13 C14 177.5(5) . . . . ?
C17 C12 C13 C14 -4.0(7) . . . . ?
C12 C13 C14 C15 1.7(8) . . . . ?
C13 C14 C15 C16 0.9(8) . . . . ?
C14 C15 C16 C17 -1.2(8) . . . . ?
C15 C16 C17 C12 -1.0(8) . . . . ?
C15 C16 C17 C18 178.7(5) . . . . ?
O2 C12 C17 C16 -177.9(4) . . . . ?
C13 C12 C17 C16 3.6(7) . . . . ?
O2 C12 C17 C18 2.3(8) . . . . ?
C13 C12 C17 C18 -176.2(4) . . . . ?
C19 N3 C18 C17 -178.5(4) . . . . ?
Fe1 N3 C18 C17 2.5(7) . . . . ?
C16 C17 C18 N3 175.9(5) . . . . ?
C12 C17 C18 N3 -4.4(8) . . . . ?
C18 N3 C19 C20 -155.4(4) . . . . ?
Fe1 N3 C19 C20 23.8(5) . . . . ?
C21 N4 C20 C19 178.4(4) . . . . ?
Fe1 N4 C20 C19 51.2(4) . . . . ?
N3 C19 C20 N4 -49.3(5) . . . . ?
C20 N4 C21 C22 63.7(5) . . . . ?
Fe1 N4 C21 C22 -174.4(3) . . . . ?
Fe2 O3 C23 C24 161.8(3) . . . . ?
Fe2 O3 C23 C28 -19.5(7) . . . . ?
O3 C23 C24 C25 -177.1(4) . . . . ?
C28 C23 C24 C25 4.1(7) . . . . ?
C23 C24 C25 C26 -1.8(8) . . . . ?
C24 C25 C26 C27 -2.1(8) . . . . ?
C25 C26 C27 C28 3.5(8) . . . . ?
C26 C27 C28 C23 -1.1(8) . . . . ?
C26 C27 C28 C29 -179.0(5) . . . . ?
O3 C23 C28 C27 178.6(5) . . . . ?
C24 C23 C28 C27 -2.7(7) . . . . ?
O3 C23 C28 C29 -3.6(8) . . . . ?
C24 C23 C28 C29 175.2(4) . . . . ?
C30 N5 C29 C28 178.0(4) . . . . ?
Fe2 N5 C29 C28 12.0(7) . . . . ?
C27 C28 C29 N5 -174.7(5) . . . . ?
C23 C28 C29 N5 7.4(7) . . . . ?
C29 N5 C30 C31 -131.0(4) . . . . ?
Fe2 N5 C30 C31 36.4(4) . . . . ?
C32 N6 C31 C30 170.7(4) . . . . ?
Fe2 N6 C31 C30 44.0(4) . . . . ?
N5 C30 C31 N6 -51.9(5) . . . . ?
C31 N6 C32 C33 58.6(5) . . . . ?
Fe2 N6 C32 C33 -179.1(3) . . . . ?
Fe2 O4 C34 C39 -9.6(7) . . . . ?
Fe2 O4 C34 C35 170.7(3) . . . . ?
O4 C34 C35 C36 179.0(4) . . . . ?
C39 C34 C35 C36 -0.7(7) . . . . ?
C34 C35 C36 C37 0.6(7) . . . . ?
C35 C36 C37 C38 -0.4(7) . . . . ?
C36 C37 C38 C39 0.3(7) . . . . ?
O4 C34 C39 C38 -179.1(4) . . . . ?
C35 C34 C39 C38 0.6(7) . . . . ?
O4 C34 C39 C40 -2.3(7) . . . . ?
C35 C34 C39 C40 177.4(4) . . . . ?
C37 C38 C39 C34 -0.4(7) . . . . ?
C37 C38 C39 C40 -177.4(4) . . . . ?
C41 N7 C40 C39 179.3(4) . . . . ?
Fe2 N7 C40 C39 9.1(7) . . . . ?
C34 C39 C40 N7 2.4(7) . . . . ?
C38 C39 C40 N7 179.3(5) . . . . ?
C40 N7 C41 C42 -141.5(5) . . . . ?
Fe2 N7 C41 C42 29.9(5) . . . . ?
C43 N8 C42 C41 172.1(4) . . . . ?
Fe2 N8 C42 C41 45.8(4) . . . . ?
N7 C41 C42 N8 -49.5(5) . . . . ?
C42 N8 C43 C44 56.2(5) . . . . ?
Fe2 N8 C43 C44 177.4(3) . . . . ?
