#------------------------------------------------------------------------------
#$Date: 2022-07-30 01:49:57 +0300 (Sat, 30 Jul 2022) $
#$Revision: 277003 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/08/7710847.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_7710847
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                 93.497(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.4344(3)
_cell_length_b                   26.4890(7)
_cell_length_c                   17.3304(4)
_cell_measurement_reflns_used    25873
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      68.160
_cell_measurement_theta_min      3.050
_cell_volume                     4781.1(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      300(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_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  0.1340
_diffrn_reflns_av_unetI/netI     0.1097
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_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            54384
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.162
_diffrn_reflns_theta_min         3.051
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    5.418
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2872
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 2011)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.390
_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         0.452
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0872P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4460
_reflns_number_total             8641
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01597h2.cif
_cod_data_source_block           1_300K
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710847
_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   0.613
_shelx_estimated_absorpt_t_max   0.613
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 0.43457(7) 0.64143(3) 0.28949(4) 0.0519(3) Uani 1 1 d . . . . .
Fe2 Fe 0.97385(7) 0.64092(3) 0.75666(5) 0.0535(3) Uani 1 1 d . . . . .
O1 O 0.3932(3) 0.68717(12) 0.37107(18) 0.0568(9) Uani 1 1 d . . . . .
O2 O 0.3384(3) 0.67639(12) 0.20779(19) 0.0633(10) Uani 1 1 d . . . . .
O3 O 0.9150(3) 0.67459(13) 0.8448(2) 0.0652(10) Uani 1 1 d . . . . .
O4 O 0.8923(4) 0.68475(12) 0.68250(19) 0.0661(10) Uani 1 1 d . . . . .
O5 O 0.5110(4) 0.49289(17) 0.2787(3) 0.1168(18) Uani 1 1 d . . . . .
O6 O 0.6386(8) 0.4384(2) 0.2432(5) 0.210(4) Uani 1 1 d . . . . .
O7 O 0.6401(7) 0.4543(3) 0.3562(5) 0.185(3) Uani 1 1 d . . . . .
O8 O 0.8040(8) 0.5584(2) 0.3187(4) 0.219(4) Uani 1 1 d . . . . .
O9 O 0.8198(8) 0.5343(3) 0.2112(5) 0.189(3) Uani 1 1 d . . . . .
O10 O 0.9424(5) 0.5054(2) 0.2950(4) 0.158(3) Uani 1 1 d . . . . .
N1 N 0.5987(4) 0.68559(15) 0.2787(2) 0.0542(11) Uani 1 1 d . . . . .
N2 N 0.5376(4) 0.59788(15) 0.2030(2) 0.0619(12) Uani 1 1 d . . . . .
H1 H 0.588431 0.571742 0.230695 0.074 Uiso 1 1 calc R U . . .
N3 N 0.2721(4) 0.59401(14) 0.2946(2) 0.0550(11) Uani 1 1 d . . . . .
N4 N 0.4981(4) 0.58736(14) 0.3782(2) 0.0566(11) Uani 1 1 d . . . . .
H2 H 0.528982 0.557291 0.352119 0.068 Uiso 1 1 calc R U . . .
N5 N 1.1291(4) 0.68651(15) 0.7622(2) 0.0530(11) Uani 1 1 d . . . . .
N6 N 1.0791(4) 0.60844(14) 0.6658(2) 0.0582(11) Uani 1 1 d . . . . .
H3 H 1.129454 0.580054 0.687605 0.070 Uiso 1 1 calc R U . . .
N7 N 0.8155(4) 0.59620(14) 0.7491(2) 0.0606(12) Uani 1 1 d . . . . .
N8 N 1.0381(4) 0.58075(15) 0.8315(2) 0.0656(12) Uani 1 1 d . . . . .
H4 H 1.078264 0.555065 0.800156 0.079 Uiso 1 1 calc R U . . .
N9 N 0.5970(7) 0.4616(3) 0.2913(5) 0.108(2) Uani 1 1 d . . . . .
N10 N 0.8554(7) 0.5333(2) 0.2773(5) 0.098(2) Uani 1 1 d . . . . .
C1 C 0.4235(5) 0.7349(2) 0.3824(3) 0.0533(13) Uani 1 1 d . . . . .
C2 C 0.3524(5) 0.7636(2) 0.4334(3) 0.0572(14) Uani 1 1 d . . . . .
H5 H 0.286212 0.748361 0.458494 0.069 Uiso 1 1 calc R U . . .
C3 C 0.3790(6) 0.8132(2) 0.4465(3) 0.0710(17) Uani 1 1 d . . . . .
H6 H 0.331228 0.831389 0.480504 0.085 Uiso 1 1 calc R U . . .
C4 C 0.4752(7) 0.8366(2) 0.4102(4) 0.087(2) Uani 1 1 d . . . . .
H7 H 0.491385 0.870756 0.418814 0.104 Uiso 1 1 calc R U . . .
C5 C 0.5477(6) 0.8101(2) 0.3613(3) 0.0748(17) Uani 1 1 d . . . . .
H8 H 0.613997 0.826263 0.337538 0.090 Uiso 1 1 calc R U . . .
C6 C 0.5233(5) 0.75885(18) 0.3464(3) 0.0530(13) Uani 1 1 d . . . . .
C7 C 0.6083(5) 0.73235(19) 0.2979(3) 0.0564(14) Uani 1 1 d . . . . .
H9 H 0.675683 0.750611 0.278865 0.068 Uiso 1 1 calc R U . . .
C8 C 0.6971(5) 0.6634(2) 0.2323(3) 0.0681(16) Uani 1 1 d . . . . .
H10 H 0.753247 0.641505 0.263984 0.082 Uiso 1 1 calc R U . . .
H11 H 0.748657 0.689675 0.210606 0.082 Uiso 1 1 calc R U . . .
C9 C 0.6280(6) 0.6335(2) 0.1687(3) 0.0733(17) Uani 1 1 d . . . . .
H12 H 0.581132 0.656142 0.133206 0.088 Uiso 1 1 calc R U . . .
H13 H 0.689518 0.614873 0.140036 0.088 Uiso 1 1 calc R U . . .
C10 C 0.4502(5) 0.5724(2) 0.1442(3) 0.0869(19) Uani 1 1 d . . . . .
H14 H 0.402808 0.597989 0.114206 0.104 Uiso 1 1 calc R U . . .
H15 H 0.388542 0.552369 0.170515 0.104 Uiso 1 1 calc R U . . .
C11 C 0.5187(6) 0.5385(2) 0.0892(4) 0.122(3) Uani 1 1 d . . . . .
H16 H 0.575393 0.558418 0.060025 0.147 Uiso 1 1 calc R U . . .
H17 H 0.456488 0.522137 0.054562 0.147 Uiso 1 1 calc R U . . .
H18 H 0.567375 0.513453 0.118347 0.147 Uiso 1 1 calc R U . . .
C12 C 0.2255(5) 0.6691(2) 0.1698(3) 0.0577(14) Uani 1 1 d . . . . .
C13 C 0.1891(6) 0.7021(2) 0.1095(3) 0.0681(16) Uani 1 1 d . . . . .
H19 H 0.243509 0.728362 0.097264 0.082 Uiso 1 1 calc R U . . .
C14 C 0.0749(7) 0.6963(3) 0.0686(3) 0.086(2) Uani 1 1 d . . . . .
H20 H 0.051888 0.718668 0.028846 0.103 Uiso 1 1 calc R U . . .
C15 C -0.0079(6) 0.6574(3) 0.0853(4) 0.093(2) Uani 1 1 d . . . . .
H21 H -0.084643 0.653010 0.055880 0.112 Uiso 1 1 calc R U . . .
C16 C 0.0238(6) 0.6258(2) 0.1448(3) 0.0765(17) Uani 1 1 d . . . . .
H22 H -0.033818 0.600821 0.157570 0.092 Uiso 1 1 calc R U . . .
C17 C 0.1425(5) 0.6299(2) 0.1879(3) 0.0580(14) Uani 1 1 d . . . . .
C18 C 0.1689(5) 0.59587(19) 0.2509(3) 0.0599(14) Uani 1 1 d . . . . .
H23 H 0.104819 0.572831 0.261076 0.072 Uiso 1 1 calc R U . . .
C19 C 0.2835(5) 0.55586(19) 0.3563(3) 0.0675(16) Uani 1 1 d . . . . .
H24 H 0.308631 0.523699 0.335119 0.081 Uiso 1 1 calc R U . . .
H25 H 0.201367 0.551514 0.378832 0.081 Uiso 1 1 calc R U . . .
C20 C 0.3826(5) 0.5730(2) 0.4172(3) 0.0661(15) Uani 1 1 d . . . . .
H26 H 0.350700 0.601603 0.445190 0.079 Uiso 1 1 calc R U . . .
H27 H 0.402362 0.545926 0.453696 0.079 Uiso 1 1 calc R U . . .
C21 C 0.6040(5) 0.60566(19) 0.4323(3) 0.0669(16) Uani 1 1 d . . . . .
H28 H 0.573433 0.634297 0.460769 0.080 Uiso 1 1 calc R U . . .
H29 H 0.673777 0.617392 0.402334 0.080 Uiso 1 1 calc R U . . .
C22 C 0.6558(5) 0.5663(2) 0.4894(3) 0.0878(19) Uani 1 1 d . . . . .
H30 H 0.681387 0.536869 0.461856 0.105 Uiso 1 1 calc R U . . .
H31 H 0.590204 0.557278 0.523366 0.105 Uiso 1 1 calc R U . . .
H32 H 0.728560 0.579767 0.519085 0.105 Uiso 1 1 calc R U . . .
C23 C 0.7710(5) 0.68742(19) 0.6550(3) 0.0547(14) Uani 1 1 d . . . . .
C24 C 0.9344(5) 0.7224(2) 0.8642(3) 0.0522(13) Uani 1 1 d . . . . .
C25 C 0.8541(5) 0.7452(2) 0.9167(3) 0.0642(15) Uani 1 1 d . . . . .
H33 H 0.791339 0.726019 0.938843 0.077 Uiso 1 1 calc R U . . .
C26 C 0.8668(6) 0.7951(2) 0.9357(3) 0.0745(17) Uani 1 1 d . . . . .
H34 H 0.808546 0.809898 0.967348 0.089 Uiso 1 1 calc R U . . .
C27 C 0.9631(6) 0.8235(2) 0.9091(3) 0.0831(19) Uani 1 1 d . . . . .
H35 H 0.970951 0.857430 0.922598 0.100 Uiso 1 1 calc R U . . .
C28 C 1.0491(6) 0.8016(2) 0.8621(3) 0.0723(17) Uani 1 1 d . . . . .
H36 H 1.116781 0.820695 0.845276 0.087 Uiso 1 1 calc R U . . .
C29 C 1.0364(5) 0.75139(18) 0.8392(3) 0.0513(13) Uani 1 1 d . . . . .
C30 C 1.1318(5) 0.73111(19) 0.7913(3) 0.0528(13) Uani 1 1 d . . . . .
H37 H 1.200424 0.751832 0.780634 0.063 Uiso 1 1 calc R U . . .
C31 C 1.2322(5) 0.6705(2) 0.7142(3) 0.0617(15) Uani 1 1 d . . . . .
H38 H 1.286306 0.645668 0.741484 0.074 Uiso 1 1 calc R U . . .
H39 H 1.284905 0.699136 0.701723 0.074 Uiso 1 1 calc R U . . .
C32 C 1.1705(5) 0.64801(19) 0.6421(3) 0.0625(15) Uani 1 1 d . . . . .
H40 H 1.124969 0.673843 0.611696 0.075 Uiso 1 1 calc R U . . .
H41 H 1.235043 0.633216 0.611108 0.075 Uiso 1 1 calc R U . . .
C33 C 0.9963(5) 0.5891(2) 0.5984(3) 0.0713(16) Uani 1 1 d . . . . .
H42 H 0.948190 0.617162 0.575172 0.086 Uiso 1 1 calc R U . . .
H43 H 0.935020 0.565263 0.617194 0.086 Uiso 1 1 calc R U . . .
C34 C 1.0698(6) 0.5637(2) 0.5367(3) 0.093(2) Uani 1 1 d . . . . .
H44 H 1.125270 0.587805 0.514328 0.112 Uiso 1 1 calc R U . . .
H45 H 1.010410 0.550494 0.497244 0.112 Uiso 1 1 calc R U . . .
H46 H 1.120236 0.536590 0.559370 0.112 Uiso 1 1 calc R U . . .
C35 C 0.7342(5) 0.72853(19) 0.6081(3) 0.0605(14) Uani 1 1 d . . . . .
H47 H 0.794301 0.753046 0.597220 0.073 Uiso 1 1 calc R U . . .
C36 C 0.6110(6) 0.7329(2) 0.5781(3) 0.0708(17) Uani 1 1 d . . . . .
H48 H 0.588176 0.760528 0.547077 0.085 Uiso 1 1 calc R U . . .
C37 C 0.5199(6) 0.6975(2) 0.5929(3) 0.0781(18) Uani 1 1 d . . . . .
H49 H 0.436140 0.701025 0.572028 0.094 Uiso 1 1 calc R U . . .
C38 C 0.5535(6) 0.6572(2) 0.6385(3) 0.0709(17) Uani 1 1 d . . . . .
H50 H 0.491733 0.633234 0.648705 0.085 Uiso 1 1 calc R U . . .
C39 C 0.6797(5) 0.6512(2) 0.6703(3) 0.0549(14) Uani 1 1 d . . . . .
C40 C 0.7053(5) 0.60666(19) 0.7160(3) 0.0611(15) Uani 1 1 d . . . . .
H51 H 0.638180 0.584148 0.721963 0.073 Uiso 1 1 calc R U . . .
C41 C 0.8281(6) 0.54941(19) 0.7939(4) 0.0819(18) Uani 1 1 d . . . . .
H52 H 0.858840 0.522431 0.762018 0.098 Uiso 1 1 calc R U . . .
H53 H 0.745294 0.539594 0.811686 0.098 Uiso 1 1 calc R U . . .
C42 C 0.9221(6) 0.5586(2) 0.8622(3) 0.0778(18) Uani 1 1 d . . . . .
H54 H 0.885671 0.581507 0.898567 0.093 Uiso 1 1 calc R U . . .
H55 H 0.942994 0.527045 0.888584 0.093 Uiso 1 1 calc R U . . .
C43 C 1.1345(5) 0.5970(2) 0.8941(3) 0.0797(18) Uani 1 1 d . . . . .
H56 H 1.097005 0.623737 0.923753 0.096 Uiso 1 1 calc R U . . .
H57 H 1.208460 0.611041 0.870443 0.096 Uiso 1 1 calc R U . . .
C44 C 1.1794(6) 0.5556(2) 0.9487(4) 0.114(2) Uani 1 1 d . . . . .
H58 H 1.111318 0.546553 0.980935 0.136 Uiso 1 1 calc R U . . .
H59 H 1.252181 0.567085 0.980497 0.136 Uiso 1 1 calc R U . . .
H60 H 1.203405 0.526606 0.919583 0.136 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
Fe Fe -1.1336 3.1974 '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 0.0311 0.0180 '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'
C C 0.0181 0.0091 '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
O2 Fe1 O1 96.14(14) . . ?
O2 Fe1 N1 93.35(14) . . ?
O1 Fe1 N1 86.28(15) . . ?
O2 Fe1 N3 86.18(15) . . ?
O1 Fe1 N3 97.26(14) . . ?
N1 Fe1 N3 176.46(16) . . ?
O2 Fe1 N4 163.90(15) . . ?
O1 Fe1 N4 88.15(14) . . ?
N1 Fe1 N4 102.42(15) . . ?
N3 Fe1 N4 77.88(16) . . ?
O2 Fe1 N2 90.31(15) . . ?
O1 Fe1 N2 163.64(15) . . ?
N1 Fe1 N2 78.33(16) . . ?
N3 Fe1 N2 98.16(15) . . ?
N4 Fe1 N2 89.76(15) . . ?
O4 Fe2 O3 95.96(15) . . ?
O4 Fe2 N5 89.53(15) . . ?
O3 Fe2 N5 88.78(16) . . ?
O4 Fe2 N7 89.06(16) . . ?
O3 Fe2 N7 91.40(16) . . ?
N5 Fe2 N7 178.58(17) . . ?
O4 Fe2 N8 168.52(16) . . ?
O3 Fe2 N8 88.13(15) . . ?
N5 Fe2 N8 101.30(17) . . ?
N7 Fe2 N8 80.11(17) . . ?
O4 Fe2 N6 88.65(15) . . ?
O3 Fe2 N6 168.06(16) . . ?
N5 Fe2 N6 80.23(16) . . ?
N7 Fe2 N6 99.70(16) . . ?
N8 Fe2 N6 89.46(16) . . ?
C1 O1 Fe1 130.6(3) . . ?
C12 O2 Fe1 134.6(3) . . ?
C24 O3 Fe2 126.9(3) . . ?
C23 O4 Fe2 131.0(3) . . ?
C7 N1 C8 118.9(4) . . ?
C7 N1 Fe1 124.6(4) . . ?
C8 N1 Fe1 115.4(3) . . ?
C9 N2 C10 113.0(4) . . ?
C9 N2 Fe1 106.6(3) . . ?
C10 N2 Fe1 113.4(3) . . ?
C9 N2 H1 107.9 . . ?
C10 N2 H1 107.9 . . ?
Fe1 N2 H1 107.9 . . ?
C18 N3 C19 119.0(4) . . ?
C18 N3 Fe1 126.9(4) . . ?
C19 N3 Fe1 114.2(3) . . ?
C20 N4 C21 113.3(4) . . ?
C20 N4 Fe1 105.8(3) . . ?
C21 N4 Fe1 114.4(3) . . ?
C20 N4 H2 107.7 . . ?
C21 N4 H2 107.7 . . ?
Fe1 N4 H2 107.7 . . ?
C30 N5 C31 119.4(4) . . ?
C30 N5 Fe2 124.6(3) . . ?
C31 N5 Fe2 114.5(3) . . ?
C32 N6 C33 111.9(4) . . ?
C32 N6 Fe2 106.4(3) . . ?
C33 N6 Fe2 114.3(3) . . ?
C32 N6 H3 108.0 . . ?
C33 N6 H3 108.0 . . ?
Fe2 N6 H3 108.0 . . ?
C40 N7 C41 117.9(5) . . ?
C40 N7 Fe2 127.3(4) . . ?
C41 N7 Fe2 114.4(3) . . ?
C42 N8 C43 112.5(4) . . ?
C42 N8 Fe2 106.4(3) . . ?
C43 N8 Fe2 113.4(3) . . ?
C42 N8 H4 108.1 . . ?
C43 N8 H4 108.1 . . ?
Fe2 N8 H4 108.1 . . ?
O6 N9 O7 117.3(10) . . ?
O6 N9 O5 122.6(10) . . ?
O7 N9 O5 120.1(10) . . ?
O8 N10 O9 117.8(10) . . ?
O8 N10 O10 125.5(10) . . ?
O9 N10 O10 116.8(9) . . ?
O1 C1 C6 123.2(5) . . ?
O1 C1 C2 118.8(5) . . ?
C6 C1 C2 118.0(5) . . ?
C3 C2 C1 121.0(5) . . ?
C3 C2 H5 119.5 . . ?
C1 C2 H5 119.5 . . ?
C2 C3 C4 120.8(6) . . ?
C2 C3 H6 119.6 . . ?
C4 C3 H6 119.6 . . ?
C5 C4 C3 120.2(6) . . ?
C5 C4 H7 119.9 . . ?
C3 C4 H7 119.9 . . ?
C4 C5 C6 120.8(6) . . ?
C4 C5 H8 119.6 . . ?
C6 C5 H8 119.6 . . ?
C1 C6 C5 119.2(5) . . ?
C1 C6 C7 122.7(5) . . ?
C5 C6 C7 117.9(5) . . ?
N1 C7 C6 125.4(5) . . ?
N1 C7 H9 117.3 . . ?
C6 C7 H9 117.3 . . ?
N1 C8 C9 107.0(4) . . ?
N1 C8 H10 110.3 . . ?
C9 C8 H10 110.3 . . ?
N1 C8 H11 110.3 . . ?
C9 C8 H11 110.3 . . ?
H10 C8 H11 108.6 . . ?
N2 C9 C8 109.2(4) . . ?
N2 C9 H12 109.8 . . ?
C8 C9 H12 109.8 . . ?
N2 C9 H13 109.8 . . ?
C8 C9 H13 109.8 . . ?
H12 C9 H13 108.3 . . ?
N2 C10 C11 114.0(5) . . ?
N2 C10 H14 108.8 . . ?
C11 C10 H14 108.8 . . ?
N2 C10 H15 108.8 . . ?
C11 C10 H15 108.8 . . ?
H14 C10 H15 107.7 . . ?
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 118.2(5) . . ?
O2 C12 C17 122.6(5) . . ?
C13 C12 C17 119.2(5) . . ?
C14 C13 C12 120.6(6) . . ?
C14 C13 H19 119.7 . . ?
C12 C13 H19 119.7 . . ?
C13 C14 C15 121.0(6) . . ?
C13 C14 H20 119.5 . . ?
C15 C14 H20 119.5 . . ?
C16 C15 C14 119.4(6) . . ?
C16 C15 H21 120.3 . . ?
C14 C15 H21 120.3 . . ?
C15 C16 C17 121.4(6) . . ?
C15 C16 H22 119.3 . . ?
C17 C16 H22 119.3 . . ?
C12 C17 C16 118.3(5) . . ?
C12 C17 C18 123.1(5) . . ?
C16 C17 C18 118.5(5) . . ?
N3 C18 C17 126.3(5) . . ?
N3 C18 H23 116.8 . . ?
C17 C18 H23 116.8 . . ?
N3 C19 C20 108.9(4) . . ?
N3 C19 H24 109.9 . . ?
C20 C19 H24 109.9 . . ?
N3 C19 H25 109.9 . . ?
C20 C19 H25 109.9 . . ?
H24 C19 H25 108.3 . . ?
N4 C20 C19 107.8(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 114.2(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 . . ?
O4 C23 C39 123.0(5) . . ?
O4 C23 C35 118.2(5) . . ?
C39 C23 C35 118.8(5) . . ?
O3 C24 C29 123.6(5) . . ?
O3 C24 C25 119.1(5) . . ?
C29 C24 C25 117.1(5) . . ?
C26 C25 C24 121.1(5) . . ?
C26 C25 H33 119.4 . . ?
C24 C25 H33 119.4 . . ?
C27 C26 C25 121.2(6) . . ?
C27 C26 H34 119.4 . . ?
C25 C26 H34 119.4 . . ?
C26 C27 C28 119.3(6) . . ?
C26 C27 H35 120.4 . . ?
C28 C27 H35 120.4 . . ?
C27 C28 C29 121.2(5) . . ?
C27 C28 H36 119.4 . . ?
C29 C28 H36 119.4 . . ?
C28 C29 C24 119.8(5) . . ?
C28 C29 C30 117.6(5) . . ?
C24 C29 C30 122.6(5) . . ?
N5 C30 C29 124.8(5) . . ?
N5 C30 H37 117.6 . . ?
C29 C30 H37 117.6 . . ?
N5 C31 C32 107.3(4) . . ?
N5 C31 H38 110.3 . . ?
C32 C31 H38 110.3 . . ?
N5 C31 H39 110.3 . . ?
C32 C31 H39 110.3 . . ?
H38 C31 H39 108.5 . . ?
N6 C32 C31 107.5(4) . . ?
N6 C32 H40 110.2 . . ?
C31 C32 H40 110.2 . . ?
N6 C32 H41 110.2 . . ?
C31 C32 H41 110.2 . . ?
H40 C32 H41 108.5 . . ?
N6 C33 C34 114.2(5) . . ?
N6 C33 H42 108.7 . . ?
C34 C33 H42 108.7 . . ?
N6 C33 H43 108.7 . . ?
C34 C33 H43 108.7 . . ?
H42 C33 H43 107.6 . . ?
C33 C34 H44 109.5 . . ?
C33 C34 H45 109.5 . . ?
H44 C34 H45 109.5 . . ?
C33 C34 H46 109.5 . . ?
H44 C34 H46 109.5 . . ?
H45 C34 H46 109.5 . . ?
C36 C35 C23 120.5(5) . . ?
C36 C35 H47 119.7 . . ?
C23 C35 H47 119.7 . . ?
C35 C36 C37 121.3(5) . . ?
C35 C36 H48 119.3 . . ?
C37 C36 H48 119.3 . . ?
C38 C37 C36 119.2(6) . . ?
C38 C37 H49 120.4 . . ?
C36 C37 H49 120.4 . . ?
C37 C38 C39 121.2(6) . . ?
C37 C38 H50 119.4 . . ?
C39 C38 H50 119.4 . . ?
C23 C39 C38 118.9(5) . . ?
C23 C39 C40 124.5(5) . . ?
C38 C39 C40 116.6(5) . . ?
N7 C40 C39 123.6(5) . . ?
N7 C40 H51 118.2 . . ?
C39 C40 H51 118.2 . . ?
N7 C41 C42 108.2(4) . . ?
N7 C41 H52 110.1 . . ?
C42 C41 H52 110.1 . . ?
N7 C41 H53 110.1 . . ?
C42 C41 H53 110.1 . . ?
H52 C41 H53 108.4 . . ?
N8 C42 C41 106.8(5) . . ?
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 114.5(5) . . ?
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 O2 1.923(3) . ?
Fe1 O1 1.931(3) . ?
Fe1 N1 2.092(4) . ?
Fe1 N3 2.116(4) . ?
Fe1 N4 2.175(4) . ?
Fe1 N2 2.220(4) . ?
Fe2 O4 1.895(3) . ?
Fe2 O3 1.903(3) . ?
Fe2 N5 2.018(4) . ?
Fe2 N7 2.031(4) . ?
Fe2 N8 2.136(4) . ?
Fe2 N6 2.154(4) . ?
O1 C1 1.315(5) . ?
O2 C12 1.328(5) . ?
O3 C24 1.322(5) . ?
O4 C23 1.327(6) . ?
O5 N9 1.232(7) . ?
O6 N9 1.141(8) . ?
O7 N9 1.201(8) . ?
O8 N10 1.136(7) . ?
O9 N10 1.184(7) . ?
O10 N10 1.196(7) . ?
N1 C7 1.285(5) . ?
N1 C8 1.466(6) . ?
N2 C9 1.484(6) . ?
N2 C10 1.487(6) . ?
N2 H1 0.9800 . ?
N3 C18 1.280(5) . ?
N3 C19 1.471(5) . ?
N4 C20 1.467(6) . ?
N4 C21 1.486(5) . ?
N4 H2 0.9800 . ?
N5 C30 1.284(5) . ?
N5 C31 1.463(6) . ?
N6 C32 1.491(5) . ?
N6 C33 1.499(6) . ?
N6 H3 0.9800 . ?
N7 C40 1.284(5) . ?
N7 C41 1.465(6) . ?
N8 C42 1.474(6) . ?
N8 C43 1.498(6) . ?
N8 H4 0.9800 . ?
C1 C6 1.399(6) . ?
C1 C2 1.411(6) . ?
C2 C3 1.359(7) . ?
C2 H5 0.9300 . ?
C3 C4 1.366(7) . ?
C3 H6 0.9300 . ?
C4 C5 1.364(7) . ?
C4 H7 0.9300 . ?
C5 C6 1.403(6) . ?
C5 H8 0.9300 . ?
C6 C7 1.441(6) . ?
C7 H9 0.9300 . ?
C8 C9 1.504(7) . ?
C8 H10 0.9700 . ?
C8 H11 0.9700 . ?
C9 H12 0.9700 . ?
C9 H13 0.9700 . ?
C10 C11 1.519(7) . ?
C10 H14 0.9700 . ?
C10 H15 0.9700 . ?
C11 H16 0.9600 . ?
C11 H17 0.9600 . ?
C11 H18 0.9600 . ?
C12 C13 1.398(7) . ?
C12 C17 1.400(7) . ?
C13 C14 1.357(7) . ?
C13 H19 0.9300 . ?
C14 C15 1.387(8) . ?
C14 H20 0.9300 . ?
C15 C16 1.353(7) . ?
C15 H21 0.9300 . ?
C16 C17 1.410(6) . ?
C16 H22 0.9300 . ?
C17 C18 1.431(6) . ?
C18 H23 0.9300 . ?
C19 C20 1.502(6) . ?
C19 H24 0.9700 . ?
C19 H25 0.9700 . ?
C20 H26 0.9700 . ?
C20 H27 0.9700 . ?
C21 C22 1.514(6) . ?
C21 H28 0.9700 . ?
C21 H29 0.9700 . ?
C22 H30 0.9600 . ?
C22 H31 0.9600 . ?
C22 H32 0.9600 . ?
C23 C39 1.389(6) . ?
C23 C35 1.399(6) . ?
C24 C29 1.402(6) . ?
C24 C25 1.411(6) . ?
C25 C26 1.366(7) . ?
C25 H33 0.9300 . ?
C26 C27 1.358(7) . ?
C26 H34 0.9300 . ?
C27 C28 1.377(7) . ?
C27 H35 0.9300 . ?
C28 C29 1.392(6) . ?
C28 H36 0.9300 . ?
C29 C30 1.439(6) . ?
C30 H37 0.9300 . ?
C31 C32 1.494(6) . ?
C31 H38 0.9700 . ?
C31 H39 0.9700 . ?
C32 H40 0.9700 . ?
C32 H41 0.9700 . ?
C33 C34 1.511(7) . ?
C33 H42 0.9700 . ?
C33 H43 0.9700 . ?
C34 H44 0.9600 . ?
C34 H45 0.9600 . ?
C34 H46 0.9600 . ?
C35 C36 1.362(6) . ?
C35 H47 0.9300 . ?
C36 C37 1.370(7) . ?
C36 H48 0.9300 . ?
C37 C38 1.361(7) . ?
C37 H49 0.9300 . ?
C38 C39 1.406(7) . ?
C38 H50 0.9300 . ?
C39 C40 1.437(6) . ?
C40 H51 0.9300 . ?
C41 C42 1.510(7) . ?
C41 H52 0.9700 . ?
C41 H53 0.9700 . ?
C42 H54 0.9700 . ?
C42 H55 0.9700 . ?
C43 C44 1.506(7) . ?
C43 H56 0.9700 . ?
C43 H57 0.9700 . ?
C44 H58 0.9600 . ?
C44 H59 0.9600 . ?
C44 H60 0.9600 . ?
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
O3 Fe2 O4 C23 -78.3(4) . . . . ?
N5 Fe2 O4 C23 -167.0(4) . . . . ?
N7 Fe2 O4 C23 13.0(4) . . . . ?
N8 Fe2 O4 C23 32.1(11) . . . . ?
N6 Fe2 O4 C23 112.7(4) . . . . ?
Fe1 O1 C1 C6 -18.0(7) . . . . ?
Fe1 O1 C1 C2 162.1(3) . . . . ?
O1 C1 C2 C3 -179.3(4) . . . . ?
C6 C1 C2 C3 0.8(7) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
C2 C3 C4 C5 -1.3(9) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
O1 C1 C6 C5 179.2(5) . . . . ?
C2 C1 C6 C5 -0.9(7) . . . . ?
O1 C1 C6 C7 -4.7(8) . . . . ?
C2 C1 C6 C7 175.2(4) . . . . ?
C4 C5 C6 C1 -0.1(8) . . . . ?
C4 C5 C6 C7 -176.3(5) . . . . ?
C8 N1 C7 C6 -176.7(5) . . . . ?
Fe1 N1 C7 C6 16.1(7) . . . . ?
C1 C6 C7 N1 4.1(8) . . . . ?
C5 C6 C7 N1 -179.8(5) . . . . ?
C7 N1 C8 C9 -134.0(5) . . . . ?
Fe1 N1 C8 C9 34.3(5) . . . . ?
C10 N2 C9 C8 171.0(4) . . . . ?
Fe1 N2 C9 C8 45.7(5) . . . . ?
N1 C8 C9 N2 -52.9(5) . . . . ?
C9 N2 C10 C11 64.0(6) . . . . ?
Fe1 N2 C10 C11 -174.5(4) . . . . ?
Fe1 O2 C12 C13 -176.8(3) . . . . ?
Fe1 O2 C12 C17 3.2(7) . . . . ?
O2 C12 C13 C14 179.7(5) . . . . ?
C17 C12 C13 C14 -0.3(8) . . . . ?
C12 C13 C14 C15 -0.3(9) . . . . ?
C13 C14 C15 C16 2.1(10) . . . . ?
C14 C15 C16 C17 -3.3(9) . . . . ?
O2 C12 C17 C16 179.1(4) . . . . ?
C13 C12 C17 C16 -0.9(7) . . . . ?
O2 C12 C17 C18 3.1(8) . . . . ?
C13 C12 C17 C18 -176.9(5) . . . . ?
C15 C16 C17 C12 2.7(8) . . . . ?
C15 C16 C17 C18 178.9(5) . . . . ?
C19 N3 C18 C17 -179.2(4) . . . . ?
Fe1 N3 C18 C17 1.4(7) . . . . ?
C12 C17 C18 N3 -5.3(8) . . . . ?
C16 C17 C18 N3 178.7(5) . . . . ?
C18 N3 C19 C20 -157.8(5) . . . . ?
Fe1 N3 C19 C20 21.7(5) . . . . ?
C21 N4 C20 C19 179.4(4) . . . . ?
Fe1 N4 C20 C19 53.3(4) . . . . ?
N3 C19 C20 N4 -49.9(5) . . . . ?
C20 N4 C21 C22 63.7(6) . . . . ?
Fe1 N4 C21 C22 -174.8(4) . . . . ?
Fe2 O4 C23 C39 -9.2(7) . . . . ?
Fe2 O4 C23 C35 171.1(3) . . . . ?
Fe2 O3 C24 C29 -23.2(7) . . . . ?
Fe2 O3 C24 C25 161.0(3) . . . . ?
O3 C24 C25 C26 -177.0(5) . . . . ?
C29 C24 C25 C26 7.0(7) . . . . ?
C24 C25 C26 C27 -4.9(9) . . . . ?
C25 C26 C27 C28 0.2(9) . . . . ?
C26 C27 C28 C29 2.2(9) . . . . ?
C27 C28 C29 C24 0.1(8) . . . . ?
C27 C28 C29 C30 -178.8(5) . . . . ?
O3 C24 C29 C28 179.6(5) . . . . ?
C25 C24 C29 C28 -4.6(7) . . . . ?
O3 C24 C29 C30 -1.6(8) . . . . ?
C25 C24 C29 C30 174.3(4) . . . . ?
C31 N5 C30 C29 179.9(4) . . . . ?
Fe2 N5 C30 C29 14.5(7) . . . . ?
C28 C29 C30 N5 -175.9(5) . . . . ?
C24 C29 C30 N5 5.2(8) . . . . ?
C30 N5 C31 C32 -131.1(5) . . . . ?
Fe2 N5 C31 C32 35.7(5) . . . . ?
C33 N6 C32 C31 170.9(4) . . . . ?
Fe2 N6 C32 C31 45.4(4) . . . . ?
N5 C31 C32 N6 -53.2(5) . . . . ?
C32 N6 C33 C34 62.2(6) . . . . ?
Fe2 N6 C33 C34 -176.7(4) . . . . ?
O4 C23 C35 C36 179.8(5) . . . . ?
C39 C23 C35 C36 0.1(7) . . . . ?
C23 C35 C36 C37 0.0(8) . . . . ?
C35 C36 C37 C38 0.1(9) . . . . ?
C36 C37 C38 C39 -0.2(9) . . . . ?
O4 C23 C39 C38 -179.9(5) . . . . ?
C35 C23 C39 C38 -0.2(7) . . . . ?
O4 C23 C39 C40 -1.1(8) . . . . ?
C35 C23 C39 C40 178.5(5) . . . . ?
C37 C38 C39 C23 0.3(8) . . . . ?
C37 C38 C39 C40 -178.5(5) . . . . ?
C41 N7 C40 C39 -180.0(5) . . . . ?
Fe2 N7 C40 C39 7.2(8) . . . . ?
C23 C39 C40 N7 1.6(8) . . . . ?
C38 C39 C40 N7 -179.6(5) . . . . ?
C40 N7 C41 C42 -145.3(5) . . . . ?
Fe2 N7 C41 C42 28.4(6) . . . . ?
C43 N8 C42 C41 173.7(4) . . . . ?
Fe2 N8 C42 C41 49.0(5) . . . . ?
N7 C41 C42 N8 -51.1(6) . . . . ?
C42 N8 C43 C44 58.0(6) . . . . ?
Fe2 N8 C43 C44 178.8(4) . . . . ?
