#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:01:30 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281385 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/84/1568447.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_1568447
loop_
_publ_author_name
'McWilliams, Sean F.'
'Mercado, Brandon Q.'
'MacLeod, K. Cory'
'Fataftah, Majed S.'
'Tarrago, Maxime'
'Wang, Xiaoping'
'Bill, Eckhard'
'Ye, Shengfa'
'Holland, Patrick L.'
_publ_section_title
;
 Dynamic effects on ligand field from rapid hydride motion in an iron(ii)
 dimer with an S = 3 ground state
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              2303
_journal_page_last               2312
_journal_paper_doi               10.1039/D2SC06412J
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C44 H56 Fe2 N4'
_chemical_formula_sum            'C44 H56 Fe2 N4'
_chemical_formula_weight         752.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-07-13 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                103.931(2)
_cell_angle_beta                 93.575(2)
_cell_angle_gamma                116.835(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1005(4)
_cell_length_b                   11.3249(4)
_cell_length_c                   18.9146(4)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      32.12
_cell_measurement_theta_min      2.38
_cell_volume                     2018.76(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics
;
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program
(2009). J. Appl. Cryst., 42, 339-341.
;
_computing_publication_material  'SHELXL-2013/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.1260
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15047
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.670
_diffrn_reflns_theta_min         2.455
_exptl_absorpt_coefficient_mu    6.012
_exptl_absorpt_correction_T_max  0.13661
_exptl_absorpt_correction_T_min  0.04665
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Spherical absorption correction 
 using equivalent radius and absorption coefficient. 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       Needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_crystal_size_rad          0.040
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         15047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0708
_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)+(0.1498P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2625
_refine_ls_wR_factor_ref         0.2948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9224
_reflns_number_total             15047
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06412j2.cif
_cod_data_source_block           007-14051
_cod_depositor_comments
'Adding full bibliography for 1568447--1568450.cif.'
_cod_original_cell_volume        2018.76(13)
_cod_database_code               1568447
_shelx_shelxl_version_number     2014/7
_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.
;
_xtal_radius
;
0.040
;
_shelx_estimated_absorpt_t_min   0.379
_shelx_estimated_absorpt_t_max   0.795
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.37213(9) 0.51521(10) 0.70327(5) 0.0663(3) Uani 1 1 d . . . . .
Fe2 Fe 0.30111(10) 0.66542(9) 0.78905(5) 0.0665(3) Uani 1 1 d . . . . .
H2 H 0.425(8) 0.618(8) 0.784(4) 0.10(2) Uiso 1 1 d . . . . .
H1 H 0.241(8) 0.539(8) 0.692(4) 0.09(2) Uiso 1 1 d . . . . .
N11 N 0.5423(5) 0.5097(5) 0.6965(3) 0.0661(11) Uani 1 1 d . . . . .
C11 C 0.7123(7) 0.4497(8) 0.6468(4) 0.0806(17) Uani 1 1 d . . . . .
H11A H 0.7546 0.4804 0.6994 0.121 Uiso 1 1 calc R U . . .
H11B H 0.7687 0.5182 0.6230 0.121 Uiso 1 1 calc R U . . .
H11C H 0.7060 0.3599 0.6223 0.121 Uiso 1 1 calc R U . . .
C21 C 0.5693(6) 0.4353(6) 0.6400(3) 0.0674(14) Uani 1 1 d . . . . .
C31 C 0.4687(7) 0.3379(6) 0.5767(3) 0.0683(14) Uani 1 1 d . . . . .
C41 C 0.3281(7) 0.2946(7) 0.5689(3) 0.0696(14) Uani 1 1 d . . . . .
C51 C 0.2302(8) 0.1700(8) 0.5042(4) 0.0865(19) Uani 1 1 d . . . . .
H51A H 0.1355 0.1387 0.5119 0.130 Uiso 1 1 calc R U . . .
H51B H 0.2529 0.0948 0.5005 0.130 Uiso 1 1 calc R U . . .
H51C H 0.2388 0.1957 0.4581 0.130 Uiso 1 1 calc R U . . .
C61 C 0.5186(8) 0.2733(9) 0.5119(4) 0.0881(19) Uani 1 1 d . . . . .
H61A H 0.4986 0.1800 0.5125 0.132 Uiso 1 1 calc R U . . .
H61B H 0.6181 0.3312 0.5172 0.132 Uiso 1 1 calc R U . . .
H61C H 0.4710 0.2675 0.4648 0.132 Uiso 1 1 calc R U . . .
C12 C 0.6485(6) 0.5944(7) 0.7625(4) 0.0697(14) Uani 1 1 d . . . . .
C22 C 0.7395(7) 0.7321(7) 0.7701(4) 0.0830(18) Uani 1 1 d . . . . .
C32 C 0.8371(8) 0.8098(9) 0.8380(6) 0.109(3) Uani 1 1 d . . . . .
H32 H 0.9010 0.9047 0.8457 0.130 Uiso 1 1 calc R U . . .
C42 C 0.8403(9) 0.7495(10) 0.8929(5) 0.103(2) Uani 1 1 d . . . . .
H42 H 0.9066 0.8034 0.9378 0.124 Uiso 1 1 calc R U . . .
C52 C 0.7513(8) 0.6161(9) 0.8838(4) 0.090(2) Uani 1 1 d . . . . .
H52 H 0.7560 0.5765 0.9222 0.108 Uiso 1 1 calc R U . . .
C62 C 0.6526(7) 0.5350(7) 0.8195(4) 0.0773(16) Uani 1 1 d . . . . .
C72 C 0.7330(9) 0.7913(9) 0.7087(6) 0.108(3) Uani 1 1 d . . . . .
H72A H 0.7469 0.7384 0.6638 0.162 Uiso 1 1 calc R U . . .
H72B H 0.8052 0.8885 0.7229 0.162 Uiso 1 1 calc R U . . .
H72C H 0.6427 0.7859 0.6991 0.162 Uiso 1 1 calc R U . . .
C82 C 0.5530(8) 0.3859(8) 0.8111(4) 0.090(2) Uani 1 1 d . . . . .
H82A H 0.4596 0.3738 0.8092 0.135 Uiso 1 1 calc R U . . .
H82B H 0.5782 0.3606 0.8535 0.135 Uiso 1 1 calc R U . . .
H82C H 0.5563 0.3261 0.7651 0.135 Uiso 1 1 calc R U . . .
C13 C 0.1280(6) 0.2944(6) 0.6083(3) 0.0627(13) Uani 1 1 d . . . . .
C63 C 0.0591(6) 0.3393(6) 0.5662(4) 0.0695(14) Uani 1 1 d . . . . .
C53 C -0.0815(7) 0.2857(7) 0.5596(4) 0.0755(16) Uani 1 1 d . . . . .
H33 H -0.1289 0.3158 0.5309 0.091 Uiso 1 1 calc R U . . .
C43 C -0.1545(6) 0.1873(7) 0.5948(4) 0.0736(15) Uani 1 1 d . . . . .
H43 H -0.2513 0.1508 0.5902 0.088 Uiso 1 1 calc R U . . .
C33 C -0.0858(6) 0.1436(6) 0.6362(4) 0.0725(15) Uani 1 1 d . . . . .
H53 H -0.1362 0.0767 0.6600 0.087 Uiso 1 1 calc R U . . .
C23 C 0.0560(6) 0.1952(6) 0.6439(3) 0.0662(13) Uani 1 1 d . . . . .
C83 C 0.1411(7) 0.4470(8) 0.5289(4) 0.0815(18) Uani 1 1 d . . . . .
H73A H 0.0778 0.4545 0.4940 0.122 Uiso 1 1 calc R U . . .
H73B H 0.2011 0.4188 0.5020 0.122 Uiso 1 1 calc R U . . .
H73C H 0.1975 0.5371 0.5668 0.122 Uiso 1 1 calc R U . . .
C73 C 0.1318(7) 0.1483(7) 0.6896(4) 0.0804(17) Uani 1 1 d . . . . .
H83A H 0.1911 0.2252 0.7341 0.121 Uiso 1 1 calc R U . . .
H83B H 0.1884 0.1190 0.6600 0.121 Uiso 1 1 calc R U . . .
H83C H 0.0653 0.0703 0.7043 0.121 Uiso 1 1 calc R U . . .
N24 N 0.3100(5) 0.8458(5) 0.8047(3) 0.0630(11) Uani 1 1 d . . . . .
N14 N 0.2173(5) 0.6433(5) 0.8757(3) 0.0631(11) Uani 1 1 d . . . . .
C54 C 0.3052(8) 1.0597(7) 0.8641(4) 0.0804(17) Uani 1 1 d . . . . .
H11D H 0.3765 1.1300 0.9071 0.121 Uiso 1 1 calc R U . . .
H11E H 0.2186 1.0620 0.8677 0.121 Uiso 1 1 calc R U . . .
H11F H 0.3340 1.0790 0.8184 0.121 Uiso 1 1 calc R U . . .
C44 C 0.2848(6) 0.9191(6) 0.8628(3) 0.0658(13) Uani 1 1 d . . . . .
C34 C 0.2390(6) 0.8702(6) 0.9230(3) 0.0679(13) Uani 1 1 d . . . . .
C24 C 0.2005(6) 0.7348(6) 0.9271(3) 0.0647(13) Uani 1 1 d . . . . .
C14 C 0.1343(7) 0.6902(7) 0.9903(4) 0.0780(16) Uani 1 1 d . . . . .
H51D H 0.1002 0.5904 0.9807 0.117 Uiso 1 1 calc R U . . .
H51E H 0.0573 0.7101 0.9942 0.117 Uiso 1 1 calc R U . . .
H51F H 0.2025 0.7412 1.0369 0.117 Uiso 1 1 calc R U . . .
C64 C 0.2251(8) 0.9706(8) 0.9889(4) 0.0830(17) Uani 1 1 d . . . . .
H61D H 0.1625 1.0012 0.9712 0.124 Uiso 1 1 calc R U . . .
H61E H 0.3157 1.0513 1.0118 0.124 Uiso 1 1 calc R U . . .
H61F H 0.1881 0.9230 1.0257 0.124 Uiso 1 1 calc R U . . .
C16 C 0.3539(6) 0.9022(6) 0.7457(3) 0.0663(13) Uani 1 1 d . . . . .
C26 C 0.2578(8) 0.8704(7) 0.6826(4) 0.0801(17) Uani 1 1 d . . . . .
C36 C 0.3065(11) 0.9262(9) 0.6249(4) 0.102(3) Uani 1 1 d . . . . .
H312 H 0.2442 0.9074 0.5817 0.123 Uiso 1 1 calc R U . . .
C46 C 0.4503(11) 1.0109(10) 0.6324(5) 0.105(3) Uani 1 1 d . . . . .
H412 H 0.4838 1.0491 0.5937 0.126 Uiso 1 1 calc R U . . .
C56 C 0.5397(10) 1.0384(9) 0.6925(5) 0.101(2) Uani 1 1 d . . . . .
H512 H 0.6354 1.0947 0.6954 0.121 Uiso 1 1 calc R U . . .
C66 C 0.4960(8) 0.9869(8) 0.7499(4) 0.0831(17) Uani 1 1 d . . . . .
C76 C 0.1065(8) 0.7793(9) 0.6799(5) 0.101(2) Uani 1 1 d . . . . .
H71A H 0.0890 0.6850 0.6764 0.151 Uiso 1 1 calc R U . . .
H71B H 0.0518 0.7771 0.6363 0.151 Uiso 1 1 calc R U . . .
H71C H 0.0806 0.8169 0.7251 0.151 Uiso 1 1 calc R U . . .
C86 C 0.5979(7) 1.0204(9) 0.8184(5) 0.102(2) Uani 1 1 d . . . . .
H81A H 0.5784 1.0704 0.8621 0.152 Uiso 1 1 calc R U . . .
H81B H 0.6916 1.0784 0.8124 0.152 Uiso 1 1 calc R U . . .
H81C H 0.5898 0.9341 0.8250 0.152 Uiso 1 1 calc R U . . .
C15 C 0.1740(6) 0.5054(6) 0.8808(3) 0.0645(13) Uani 1 1 d . . . . .
C65 C 0.0438(6) 0.3983(6) 0.8425(4) 0.0693(14) Uani 1 1 d . . . . .
C55 C 0.0070(6) 0.2648(7) 0.8462(4) 0.0738(15) Uani 1 1 d . . . . .
H313 H -0.0813 0.1901 0.8210 0.089 Uiso 1 1 calc R U . . .
C45 C 0.0975(7) 0.2400(7) 0.8864(4) 0.0767(16) Uani 1 1 d . . . . .
H413 H 0.0708 0.1491 0.8890 0.092 Uiso 1 1 calc R U . . .
C35 C 0.2256(7) 0.3473(7) 0.9221(4) 0.0725(15) Uani 1 1 d . . . . .
H513 H 0.2874 0.3289 0.9485 0.087 Uiso 1 1 calc R U . . .
C25 C 0.2672(6) 0.4809(6) 0.9208(3) 0.0671(14) Uani 1 1 d . . . . .
C85 C -0.0536(7) 0.4255(8) 0.7990(4) 0.0851(19) Uani 1 1 d . . . . .
H71D H -0.0558 0.5080 0.8287 0.128 Uiso 1 1 calc R U . . .
H71E H -0.1461 0.3453 0.7867 0.128 Uiso 1 1 calc R U . . .
H71F H -0.0224 0.4408 0.7530 0.128 Uiso 1 1 calc R U . . .
C75 C 0.4083(7) 0.5984(7) 0.9602(4) 0.0810(18) Uani 1 1 d . . . . .
H81D H 0.4538 0.5660 0.9909 0.121 Uiso 1 1 calc R U . . .
H81E H 0.3995 0.6753 0.9918 0.121 Uiso 1 1 calc R U . . .
H81F H 0.4633 0.6301 0.9234 0.121 Uiso 1 1 calc R U . . .
N21 N 0.2759(5) 0.3537(5) 0.6178(3) 0.0639(11) 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 0.0181 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'
Fe Fe -1.1336 3.1974 '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'
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
N21 Fe1 N11 91.0(2) . . ?
N21 Fe1 Fe2 133.92(15) . . ?
N11 Fe1 Fe2 135.04(16) . . ?
N21 Fe1 H2 164(3) . . ?
N11 Fe1 H2 95(3) . . ?
Fe2 Fe1 H2 42(3) . . ?
N21 Fe1 H1 87(3) . . ?
N11 Fe1 H1 165(3) . . ?
Fe2 Fe1 H1 50(3) . . ?
H2 Fe1 H1 91(4) . . ?
N14 Fe2 N24 90.5(2) . . ?
N14 Fe2 Fe1 131.24(14) . . ?
N24 Fe2 Fe1 138.23(15) . . ?
N14 Fe2 H2 114(3) . . ?
N24 Fe2 H2 131(3) . . ?
Fe1 Fe2 H2 38(3) . . ?
N14 Fe2 H1 129(2) . . ?
N24 Fe2 H1 120(2) . . ?
Fe1 Fe2 H1 40(2) . . ?
H2 Fe2 H1 78(3) . . ?
C21 N11 C12 118.4(5) . . ?
C21 N11 Fe1 127.6(4) . . ?
C12 N11 Fe1 114.0(4) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C21 C31 122.9(5) . . ?
N11 C21 C11 118.2(5) . . ?
C31 C21 C11 118.8(6) . . ?
C41 C31 C21 125.1(6) . . ?
C41 C31 C61 118.0(6) . . ?
C21 C31 C61 117.0(6) . . ?
N21 C41 C31 122.8(6) . . ?
N21 C41 C51 118.5(6) . . ?
C31 C41 C51 118.5(6) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C31 C61 H61A 109.5 . . ?
C31 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C31 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C22 C12 C62 121.6(6) . . ?
C22 C12 N11 120.2(6) . . ?
C62 C12 N11 118.2(6) . . ?
C12 C22 C32 116.7(7) . . ?
C12 C22 C72 120.2(7) . . ?
C32 C22 C72 123.1(7) . . ?
C42 C32 C22 120.9(8) . . ?
C42 C32 H32 119.5 . . ?
C22 C32 H32 119.5 . . ?
C52 C42 C32 121.0(8) . . ?
C52 C42 H42 119.5 . . ?
C32 C42 H42 119.5 . . ?
C42 C52 C62 121.0(8) . . ?
C42 C52 H52 119.5 . . ?
C62 C52 H52 119.5 . . ?
C52 C62 C12 118.8(7) . . ?
C52 C62 C82 119.9(7) . . ?
C12 C62 C82 121.3(6) . . ?
C22 C72 H72A 109.5 . . ?
C22 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C22 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C62 C82 H82A 109.5 . . ?
C62 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C62 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C63 C13 C23 120.9(5) . . ?
C63 C13 N21 119.9(5) . . ?
C23 C13 N21 119.2(5) . . ?
C53 C63 C13 119.5(5) . . ?
C53 C63 C83 121.5(5) . . ?
C13 C63 C83 119.0(5) . . ?
C63 C53 C43 120.4(5) . . ?
C63 C53 H33 119.8 . . ?
C43 C53 H33 119.8 . . ?
C33 C43 C53 119.7(6) . . ?
C33 C43 H43 120.1 . . ?
C53 C43 H43 120.1 . . ?
C43 C33 C23 121.5(6) . . ?
C43 C33 H53 119.3 . . ?
C23 C33 H53 119.3 . . ?
C33 C23 C13 118.0(5) . . ?
C33 C23 C73 121.7(5) . . ?
C13 C23 C73 120.3(5) . . ?
C63 C83 H73A 109.5 . . ?
C63 C83 H73B 109.5 . . ?
H73A C83 H73B 109.5 . . ?
C63 C83 H73C 109.5 . . ?
H73A C83 H73C 109.5 . . ?
H73B C83 H73C 109.5 . . ?
C23 C73 H83A 109.5 . . ?
C23 C73 H83B 109.5 . . ?
H83A C73 H83B 109.5 . . ?
C23 C73 H83C 109.5 . . ?
H83A C73 H83C 109.5 . . ?
H83B C73 H83C 109.5 . . ?
C44 N24 C16 119.4(5) . . ?
C44 N24 Fe2 128.3(4) . . ?
C16 N24 Fe2 112.2(4) . . ?
C24 N14 C15 120.5(5) . . ?
C24 N14 Fe2 129.5(4) . . ?
C15 N14 Fe2 110.0(4) . . ?
C44 C54 H11D 109.5 . . ?
C44 C54 H11E 109.5 . . ?
H11D C54 H11E 109.5 . . ?
C44 C54 H11F 109.5 . . ?
H11D C54 H11F 109.5 . . ?
H11E C54 H11F 109.5 . . ?
N24 C44 C34 123.1(5) . . ?
N24 C44 C54 118.7(6) . . ?
C34 C44 C54 118.1(6) . . ?
C44 C34 C24 125.5(6) . . ?
C44 C34 C64 117.3(5) . . ?
C24 C34 C64 117.1(5) . . ?
N14 C24 C34 122.0(5) . . ?
N14 C24 C14 118.3(5) . . ?
C34 C24 C14 119.7(5) . . ?
C24 C14 H51D 109.5 . . ?
C24 C14 H51E 109.5 . . ?
H51D C14 H51E 109.5 . . ?
C24 C14 H51F 109.5 . . ?
H51D C14 H51F 109.5 . . ?
H51E C14 H51F 109.5 . . ?
C34 C64 H61D 109.5 . . ?
C34 C64 H61E 109.5 . . ?
H61D C64 H61E 109.5 . . ?
C34 C64 H61F 109.5 . . ?
H61D C64 H61F 109.5 . . ?
H61E C64 H61F 109.5 . . ?
C26 C16 C66 120.3(6) . . ?
C26 C16 N24 120.5(6) . . ?
C66 C16 N24 119.2(5) . . ?
C16 C26 C36 118.5(7) . . ?
C16 C26 C76 118.9(6) . . ?
C36 C26 C76 122.6(7) . . ?
C26 C36 C46 118.7(7) . . ?
C26 C36 H312 120.7 . . ?
C46 C36 H312 120.7 . . ?
C56 C46 C36 121.7(8) . . ?
C56 C46 H412 119.1 . . ?
C36 C46 H412 119.1 . . ?
C46 C56 C66 121.2(9) . . ?
C46 C56 H512 119.4 . . ?
C66 C56 H512 119.4 . . ?
C56 C66 C16 119.6(7) . . ?
C56 C66 C86 120.8(7) . . ?
C16 C66 C86 119.5(6) . . ?
C26 C76 H71A 109.5 . . ?
C26 C76 H71B 109.5 . . ?
H71A C76 H71B 109.5 . . ?
C26 C76 H71C 109.5 . . ?
H71A C76 H71C 109.5 . . ?
H71B C76 H71C 109.5 . . ?
C66 C86 H81A 109.5 . . ?
C66 C86 H81B 109.5 . . ?
H81A C86 H81B 109.5 . . ?
C66 C86 H81C 109.5 . . ?
H81A C86 H81C 109.5 . . ?
H81B C86 H81C 109.5 . . ?
C65 C15 C25 121.7(5) . . ?
C65 C15 N14 119.2(5) . . ?
C25 C15 N14 119.0(5) . . ?
C15 C65 C55 117.8(5) . . ?
C15 C65 C85 121.2(6) . . ?
C55 C65 C85 121.1(6) . . ?
C45 C55 C65 120.9(6) . . ?
C45 C55 H313 119.5 . . ?
C65 C55 H313 119.5 . . ?
C35 C45 C55 119.7(6) . . ?
C35 C45 H413 120.2 . . ?
C55 C45 H413 120.2 . . ?
C45 C35 C25 122.0(6) . . ?
C45 C35 H513 119.0 . . ?
C25 C35 H513 119.0 . . ?
C35 C25 C15 117.9(5) . . ?
C35 C25 C75 121.6(5) . . ?
C15 C25 C75 120.4(5) . . ?
C65 C85 H71D 109.5 . . ?
C65 C85 H71E 109.5 . . ?
H71D C85 H71E 109.5 . . ?
C65 C85 H71F 109.5 . . ?
H71D C85 H71F 109.5 . . ?
H71E C85 H71F 109.5 . . ?
C25 C75 H81D 109.5 . . ?
C25 C75 H81E 109.5 . . ?
H81D C75 H81E 109.5 . . ?
C25 C75 H81F 109.5 . . ?
H81D C75 H81F 109.5 . . ?
H81E C75 H81F 109.5 . . ?
C41 N21 C13 118.8(5) . . ?
C41 N21 Fe1 128.4(4) . . ?
C13 N21 Fe1 112.7(4) . . ?
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 N21 1.923(5) . ?
Fe1 N11 1.929(5) . ?
Fe1 Fe2 2.4878(13) . ?
Fe1 H2 1.56(8) . ?
Fe1 H1 1.61(7) . ?
Fe2 N14 1.948(5) . ?
Fe2 N24 1.948(5) . ?
Fe2 H2 1.69(8) . ?
Fe2 H1 1.89(7) . ?
N11 C21 1.334(8) . ?
N11 C12 1.445(8) . ?
C11 C21 1.513(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.409(9) . ?
C31 C41 1.394(9) . ?
C31 C61 1.537(9) . ?
C41 N21 1.325(8) . ?
C41 C51 1.514(10) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C12 C22 1.387(9) . ?
C12 C62 1.408(9) . ?
C22 C32 1.421(12) . ?
C22 C72 1.487(11) . ?
C32 C42 1.381(13) . ?
C32 H32 0.9500 . ?
C42 C52 1.339(12) . ?
C42 H42 0.9500 . ?
C52 C62 1.383(10) . ?
C52 H52 0.9500 . ?
C62 C82 1.505(10) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C13 C63 1.396(8) . ?
C13 C23 1.406(8) . ?
C13 N21 1.445(7) . ?
C63 C53 1.379(8) . ?
C63 C83 1.518(9) . ?
C53 C43 1.397(9) . ?
C53 H33 0.9500 . ?
C43 C33 1.375(8) . ?
C43 H43 0.9500 . ?
C33 C23 1.393(8) . ?
C33 H53 0.9500 . ?
C23 C73 1.506(8) . ?
C83 H73A 0.9800 . ?
C83 H73B 0.9800 . ?
C83 H73C 0.9800 . ?
C73 H83A 0.9800 . ?
C73 H83B 0.9800 . ?
C73 H83C 0.9800 . ?
N24 C44 1.335(8) . ?
N24 C16 1.422(7) . ?
N14 C24 1.328(7) . ?
N14 C15 1.442(7) . ?
C54 C44 1.496(8) . ?
C54 H11D 0.9800 . ?
C54 H11E 0.9800 . ?
C54 H11F 0.9800 . ?
C44 C34 1.409(9) . ?
C34 C24 1.417(8) . ?
C34 C64 1.540(9) . ?
C24 C14 1.514(9) . ?
C14 H51D 0.9800 . ?
C14 H51E 0.9800 . ?
C14 H51F 0.9800 . ?
C64 H61D 0.9800 . ?
C64 H61E 0.9800 . ?
C64 H61F 0.9800 . ?
C16 C26 1.406(8) . ?
C16 C66 1.412(9) . ?
C26 C36 1.407(11) . ?
C26 C76 1.512(11) . ?
C36 C46 1.419(13) . ?
C36 H312 0.9500 . ?
C46 C56 1.335(13) . ?
C46 H412 0.9500 . ?
C56 C66 1.368(11) . ?
C56 H512 0.9500 . ?
C66 C86 1.515(11) . ?
C76 H71A 0.9800 . ?
C76 H71B 0.9800 . ?
C76 H71C 0.9800 . ?
C86 H81A 0.9800 . ?
C86 H81B 0.9800 . ?
C86 H81C 0.9800 . ?
C15 C65 1.396(8) . ?
C15 C25 1.408(8) . ?
C65 C55 1.398(9) . ?
C65 C85 1.501(8) . ?
C55 C45 1.389(9) . ?
C55 H313 0.9500 . ?
C45 C35 1.371(9) . ?
C45 H413 0.9500 . ?
C35 C25 1.375(8) . ?
C35 H513 0.9500 . ?
C25 C75 1.508(8) . ?
C85 H71D 0.9800 . ?
C85 H71E 0.9800 . ?
C85 H71F 0.9800 . ?
C75 H81D 0.9800 . ?
C75 H81E 0.9800 . ?
C75 H81F 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
C12 N11 C21 C31 172.8(5) . . . . ?
Fe1 N11 C21 C31 -5.2(8) . . . . ?
C12 N11 C21 C11 -3.1(8) . . . . ?
Fe1 N11 C21 C11 178.9(4) . . . . ?
N11 C21 C31 C41 -8.5(9) . . . . ?
C11 C21 C31 C41 167.4(6) . . . . ?
N11 C21 C31 C61 172.7(6) . . . . ?
C11 C21 C31 C61 -11.5(8) . . . . ?
C21 C31 C41 N21 8.3(9) . . . . ?
C61 C31 C41 N21 -172.8(6) . . . . ?
C21 C31 C41 C51 -168.3(6) . . . . ?
C61 C31 C41 C51 10.5(8) . . . . ?
C21 N11 C12 C22 92.2(7) . . . . ?
Fe1 N11 C12 C22 -89.6(7) . . . . ?
C21 N11 C12 C62 -90.5(7) . . . . ?
Fe1 N11 C12 C62 87.7(6) . . . . ?
C62 C12 C22 C32 0.2(10) . . . . ?
N11 C12 C22 C32 177.4(6) . . . . ?
C62 C12 C22 C72 179.6(7) . . . . ?
N11 C12 C22 C72 -3.2(10) . . . . ?
C12 C22 C32 C42 0.4(12) . . . . ?
C72 C22 C32 C42 -179.0(8) . . . . ?
C22 C32 C42 C52 -0.2(13) . . . . ?
C32 C42 C52 C62 -0.6(13) . . . . ?
C42 C52 C62 C12 1.2(11) . . . . ?
C42 C52 C62 C82 -179.4(8) . . . . ?
C22 C12 C62 C52 -0.9(10) . . . . ?
N11 C12 C62 C52 -178.2(6) . . . . ?
C22 C12 C62 C82 179.6(7) . . . . ?
N11 C12 C62 C82 2.3(9) . . . . ?
C23 C13 C63 C53 0.1(10) . . . . ?
N21 C13 C63 C53 -177.8(6) . . . . ?
C23 C13 C63 C83 179.8(6) . . . . ?
N21 C13 C63 C83 1.9(9) . . . . ?
C13 C63 C53 C43 0.1(10) . . . . ?
C83 C63 C53 C43 -179.6(7) . . . . ?
C63 C53 C43 C33 -0.1(10) . . . . ?
C53 C43 C33 C23 0.0(10) . . . . ?
C43 C33 C23 C13 0.2(10) . . . . ?
C43 C33 C23 C73 179.6(6) . . . . ?
C63 C13 C23 C33 -0.3(9) . . . . ?
N21 C13 C23 C33 177.6(5) . . . . ?
C63 C13 C23 C73 -179.7(6) . . . . ?
N21 C13 C23 C73 -1.8(9) . . . . ?
C16 N24 C44 C34 179.0(5) . . . . ?
Fe2 N24 C44 C34 -3.4(8) . . . . ?
C16 N24 C44 C54 -0.6(8) . . . . ?
Fe2 N24 C44 C54 177.0(4) . . . . ?
N24 C44 C34 C24 -6.7(9) . . . . ?
C54 C44 C34 C24 172.9(6) . . . . ?
N24 C44 C34 C64 175.4(5) . . . . ?
C54 C44 C34 C64 -5.0(8) . . . . ?
C15 N14 C24 C34 -178.6(5) . . . . ?
Fe2 N14 C24 C34 3.3(8) . . . . ?
C15 N14 C24 C14 -0.4(7) . . . . ?
Fe2 N14 C24 C14 -178.5(4) . . . . ?
C44 C34 C24 N14 6.8(9) . . . . ?
C64 C34 C24 N14 -175.3(5) . . . . ?
C44 C34 C24 C14 -171.4(6) . . . . ?
C64 C34 C24 C14 6.5(8) . . . . ?
C44 N24 C16 C26 -94.2(7) . . . . ?
Fe2 N24 C16 C26 87.9(6) . . . . ?
C44 N24 C16 C66 88.0(7) . . . . ?
Fe2 N24 C16 C66 -89.9(6) . . . . ?
C66 C16 C26 C36 -0.8(10) . . . . ?
N24 C16 C26 C36 -178.6(6) . . . . ?
C66 C16 C26 C76 179.9(7) . . . . ?
N24 C16 C26 C76 2.1(10) . . . . ?
C16 C26 C36 C46 0.6(11) . . . . ?
C76 C26 C36 C46 179.8(7) . . . . ?
C26 C36 C46 C56 0.2(13) . . . . ?
C36 C46 C56 C66 -0.7(14) . . . . ?
C46 C56 C66 C16 0.4(13) . . . . ?
C46 C56 C66 C86 -179.0(8) . . . . ?
C26 C16 C66 C56 0.3(11) . . . . ?
N24 C16 C66 C56 178.1(6) . . . . ?
C26 C16 C66 C86 179.8(7) . . . . ?
N24 C16 C66 C86 -2.4(10) . . . . ?
C24 N14 C15 C65 94.7(7) . . . . ?
Fe2 N14 C15 C65 -86.8(6) . . . . ?
C24 N14 C15 C25 -88.8(7) . . . . ?
Fe2 N14 C15 C25 89.6(6) . . . . ?
C25 C15 C65 C55 1.2(10) . . . . ?
N14 C15 C65 C55 177.6(6) . . . . ?
C25 C15 C65 C85 -178.9(6) . . . . ?
N14 C15 C65 C85 -2.5(9) . . . . ?
C15 C65 C55 C45 -0.4(10) . . . . ?
C85 C65 C55 C45 179.7(7) . . . . ?
C65 C55 C45 C35 -0.9(10) . . . . ?
C55 C45 C35 C25 1.3(10) . . . . ?
C45 C35 C25 C15 -0.5(10) . . . . ?
C45 C35 C25 C75 -180.0(7) . . . . ?
C65 C15 C25 C35 -0.9(10) . . . . ?
N14 C15 C25 C35 -177.2(6) . . . . ?
C65 C15 C25 C75 178.7(6) . . . . ?
N14 C15 C25 C75 2.3(9) . . . . ?
C31 C41 N21 C13 -175.0(5) . . . . ?
C51 C41 N21 C13 1.7(8) . . . . ?
C31 C41 N21 Fe1 5.6(8) . . . . ?
C51 C41 N21 Fe1 -177.8(4) . . . . ?
C63 C13 N21 C41 -89.8(7) . . . . ?
C23 C13 N21 C41 92.2(7) . . . . ?
C63 C13 N21 Fe1 89.7(6) . . . . ?
C23 C13 N21 Fe1 -88.2(6) . . . . ?
