#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302477.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_4302477
loop_
_publ_author_name
'Amanda C. Bowman'
'Suzanne C. Bart'
'Frank W. Heinemann'
'Karsten Meyer'
'Paul J. Chirik'
_publ_section_title
;
Synthesis of Bis(imino)pyridine Iron Amide and Ammonia Compounds from an
N-H Transfer Agent
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5587
_journal_page_last               5589
_journal_paper_doi               10.1021/ic9003017
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C33 H46 Fe N4'
_chemical_formula_sum            'C33 H46 Fe N4'
_chemical_formula_weight         554.59
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   14.691(2)
_cell_length_b                   27.326(3)
_cell_length_c                   30.466(5)
_cell_measurement_reflns_used    456
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     12230(3)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
 φ- and ω-rotations with 0.90 ° and 108 sec per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            114363
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         13457
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+15.3993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                10273
_reflns_number_total             13457
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9003017_si_002_2.cif
_cod_data_source_block           sd0734
_cod_original_sg_symbol_Hall     -P2ac2ab
_cod_database_code               4302477
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.98124(2) 0.258980(11) 0.093958(10) 0.01287(8) Uani 1 1 d . . .
N1 N 0.92779(12) 0.29479(6) 0.04705(6) 0.0140(4) Uani 1 1 d . . .
N2 N 1.06394(12) 0.30893(6) 0.09099(6) 0.0129(4) Uani 1 1 d . . .
N3 N 1.06071(12) 0.23747(7) 0.13884(6) 0.0156(4) Uani 1 1 d . . .
N4 N 0.89085(14) 0.20404(8) 0.09804(7) 0.0270(5) Uani 1 1 d . . .
H4A H 0.8978 0.1837 0.0746 0.040 Uiso 1 1 calc R . .
H4B H 0.8334 0.2165 0.0981 0.040 Uiso 1 1 calc R . .
H4C H 0.9004 0.1870 0.1233 0.040 Uiso 1 1 calc R . .
C1 C 0.94222(17) 0.36962(9) -0.00085(8) 0.0243(5) Uani 1 1 d . . .
H1A H 0.8826 0.3591 -0.0117 0.036 Uiso 1 1 calc R . .
H1B H 0.9864 0.3691 -0.0250 0.036 Uiso 1 1 calc R . .
H1C H 0.9375 0.4029 0.0108 0.036 Uiso 1 1 calc R . .
C2 C 0.97284(15) 0.33588(8) 0.03457(7) 0.0152(4) Uani 1 1 d . . .
C3 C 1.05283(15) 0.34467(8) 0.05953(7) 0.0134(4) Uani 1 1 d . . .
C4 C 1.11658(15) 0.38282(8) 0.05663(7) 0.0165(5) Uani 1 1 d . . .
H4D H 1.1107 0.4074 0.0348 0.020 Uiso 1 1 calc R . .
C5 C 1.18820(15) 0.38399(8) 0.08615(7) 0.0179(5) Uani 1 1 d . . .
H5A H 1.2310 0.4100 0.0847 0.022 Uiso 1 1 calc R . .
C6 C 1.19869(15) 0.34774(8) 0.11801(7) 0.0173(5) Uani 1 1 d . . .
H6A H 1.2478 0.3491 0.1382 0.021 Uiso 1 1 calc R . .
C7 C 1.13603(14) 0.30945(8) 0.11974(7) 0.0140(4) Uani 1 1 d . . .
C8 C 1.13426(15) 0.26685(8) 0.14729(7) 0.0160(5) Uani 1 1 d . . .
C9 C 1.20513(17) 0.25590(9) 0.17879(8) 0.0263(6) Uani 1 1 d . . .
H9A H 1.1789 0.2382 0.2037 0.039 Uiso 1 1 calc R . .
H9B H 1.2326 0.2865 0.1892 0.039 Uiso 1 1 calc R . .
H9C H 1.2519 0.2356 0.1648 0.039 Uiso 1 1 calc R . .
C10 C 0.84312(14) 0.28271(8) 0.02597(7) 0.0142(5) Uani 1 1 d . . .
C11 C 0.84201(15) 0.25580(8) -0.01349(7) 0.0155(5) Uani 1 1 d . . .
C12 C 0.75815(15) 0.24421(8) -0.03210(7) 0.0174(5) Uani 1 1 d . . .
H12A H 0.7567 0.2270 -0.0592 0.021 Uiso 1 1 calc R . .
C13 C 0.67735(15) 0.25705(8) -0.01231(8) 0.0192(5) Uani 1 1 d . . .
H13A H 0.6209 0.2488 -0.0256 0.023 Uiso 1 1 calc R . .
C14 C 0.67936(16) 0.28218(9) 0.02713(8) 0.0214(5) Uani 1 1 d . . .
H14A H 0.6236 0.2903 0.0412 0.026 Uiso 1 1 calc R . .
C15 C 0.76131(15) 0.29585(8) 0.04667(7) 0.0182(5) Uani 1 1 d . . .
C16 C 0.92842(16) 0.23766(9) -0.03556(8) 0.0203(5) Uani 1 1 d . . .
H16A H 0.9818 0.2506 -0.0188 0.024 Uiso 1 1 calc R . .
C17 C 0.93218(17) 0.18170(9) -0.03427(9) 0.0261(6) Uani 1 1 d . . .
H17A H 0.9325 0.1706 -0.0037 0.039 Uiso 1 1 calc R . .
H17B H 0.9877 0.1704 -0.0490 0.039 Uiso 1 1 calc R . .
H17C H 0.8788 0.1683 -0.0493 0.039 Uiso 1 1 calc R . .
C18 C 0.9353(2) 0.25592(11) -0.08297(9) 0.0375(7) Uani 1 1 d . . .
H18A H 0.9311 0.2917 -0.0834 0.056 Uiso 1 1 calc R . .
H18B H 0.8856 0.2420 -0.1004 0.056 Uiso 1 1 calc R . .
H18C H 0.9938 0.2458 -0.0955 0.056 Uiso 1 1 calc R . .
C19 C 0.75837(16) 0.32664(10) 0.08825(8) 0.0269(6) Uani 1 1 d . . .
H19A H 0.8223 0.3323 0.0983 0.032 Uiso 1 1 calc R . .
C20 C 0.7065(2) 0.30102(12) 0.12537(9) 0.0424(8) Uani 1 1 d . . .
H20A H 0.7360 0.2698 0.1322 0.064 Uiso 1 1 calc R . .
H20B H 0.6436 0.2950 0.1161 0.064 Uiso 1 1 calc R . .
H20C H 0.7067 0.3219 0.1515 0.064 Uiso 1 1 calc R . .
C21 C 0.7155(2) 0.37614(11) 0.07777(11) 0.0445(8) Uani 1 1 d . . .
H21A H 0.7508 0.3924 0.0547 0.067 Uiso 1 1 calc R . .
H21B H 0.7153 0.3965 0.1042 0.067 Uiso 1 1 calc R . .
H21C H 0.6528 0.3713 0.0677 0.067 Uiso 1 1 calc R . .
C22 C 1.05265(15) 0.19192(8) 0.16157(7) 0.0174(5) Uani 1 1 d . . .
C23 C 0.99533(16) 0.18861(9) 0.19853(8) 0.0218(5) Uani 1 1 d . A .
C24 C 0.98380(18) 0.14314(9) 0.21835(8) 0.0261(6) Uani 1 1 d . . .
H24A H 0.9455 0.1405 0.2434 0.031 Uiso 1 1 calc R . .
C25 C 1.02678(18) 0.10184(9) 0.20247(8) 0.0255(6) Uani 1 1 d . . .
H25A H 1.0184 0.0712 0.2167 0.031 Uiso 1 1 calc R . .
C26 C 1.08209(17) 0.10517(9) 0.16583(8) 0.0240(5) Uani 1 1 d . . .
H26A H 1.1111 0.0766 0.1549 0.029 Uiso 1 1 calc R . .
C27 C 1.09591(16) 0.14990(8) 0.14473(8) 0.0205(5) Uani 1 1 d . . .
C28 C 0.94856(19) 0.23363(9) 0.21734(9) 0.0308(6) Uani 1 1 d DU . .
H28A H 0.9567 0.2619 0.1969 0.037 Uiso 0.60(4) 1 calc PR A 1
H28B H 0.9497 0.2577 0.1926 0.037 Uiso 0.40(4) 1 calc PR A 2
C29 C 0.9890(10) 0.2465(6) 0.2630(4) 0.050(2) Uani 0.60(4) 1 d PDU A 1
H29A H 0.9775 0.2195 0.2835 0.075 Uiso 0.60(4) 1 calc PR A 1
H29B H 0.9603 0.2764 0.2741 0.075 Uiso 0.60(4) 1 calc PR A 1
H29C H 1.0548 0.2516 0.2603 0.075 Uiso 0.60(4) 1 calc PR A 1
C29' C 1.0049(14) 0.2576(7) 0.2526(7) 0.044(3) Uani 0.40(4) 1 d PDU A 2
H29D H 1.0172 0.2340 0.2760 0.066 Uiso 0.40(4) 1 calc PR A 2
H29E H 0.9717 0.2857 0.2646 0.066 Uiso 0.40(4) 1 calc PR A 2
H29F H 1.0627 0.2689 0.2400 0.066 Uiso 0.40(4) 1 calc PR A 2
C30 C 0.8477(2) 0.22524(12) 0.22561(11) 0.0468(8) Uani 1 1 d DU A .
H30A H 0.8191 0.2561 0.2343 0.070 Uiso 1 1 calc R . .
H30B H 0.8401 0.2011 0.2491 0.070 Uiso 1 1 calc R . .
H30C H 0.8189 0.2131 0.1987 0.070 Uiso 1 1 calc R . .
C31 C 1.15571(19) 0.15208(9) 0.10405(8) 0.0287(6) Uani 1 1 d . . .
H31A H 1.1614 0.1872 0.0954 0.034 Uiso 1 1 calc R . .
C32 C 1.2516(2) 0.13263(12) 0.11228(11) 0.0455(8) Uani 1 1 d . . .
H32A H 1.2787 0.1501 0.1371 0.068 Uiso 1 1 calc R . .
H32B H 1.2889 0.1377 0.0860 0.068 Uiso 1 1 calc R . .
H32C H 1.2486 0.0976 0.1190 0.068 Uiso 1 1 calc R . .
C33 C 1.1117(2) 0.12505(12) 0.06579(9) 0.0481(8) Uani 1 1 d . . .
H33A H 1.0515 0.1390 0.0599 0.072 Uiso 1 1 calc R . .
H33B H 1.1055 0.0903 0.0732 0.072 Uiso 1 1 calc R . .
H33C H 1.1500 0.1285 0.0396 0.072 Uiso 1 1 calc R . .
Fe2 Fe 0.72852(2) 0.487638(12) 0.155352(10) 0.01411(8) Uani 1 1 d . . .
N5 N 0.66908(12) 0.45070(7) 0.19977(6) 0.0149(4) Uani 1 1 d . . .
N6 N 0.81550(12) 0.44009(6) 0.16297(6) 0.0140(4) Uani 1 1 d . . .
N7 N 0.81404(12) 0.51099(7) 0.11404(6) 0.0170(4) Uani 1 1 d . . .
N8 N 0.63355(14) 0.53942(7) 0.14541(7) 0.0249(5) Uani 1 1 d . . .
H8A H 0.6414 0.5529 0.1184 0.037 Uiso 1 1 calc R . .
H8B H 0.6390 0.5631 0.1663 0.037 Uiso 1 1 calc R . .
H8C H 0.5772 0.5257 0.1471 0.037 Uiso 1 1 calc R . .
C34 C 0.68212(17) 0.37795(9) 0.24940(8) 0.0230(5) Uani 1 1 d . . .
H34A H 0.6155 0.3791 0.2506 0.035 Uiso 1 1 calc R . .
H34B H 0.7072 0.3884 0.2777 0.035 Uiso 1 1 calc R . .
H34C H 0.7018 0.3444 0.2431 0.035 Uiso 1 1 calc R . .
C35 C 0.71477(15) 0.41066(8) 0.21479(7) 0.0155(5) Uani 1 1 d . . .
C36 C 0.80116(15) 0.40414(8) 0.19377(7) 0.0141(4) Uani 1 1 d . . .
C37 C 0.86840(16) 0.36895(8) 0.20073(7) 0.0177(5) Uani 1 1 d . . .
H37A H 0.8599 0.3441 0.2221 0.021 Uiso 1 1 calc R . .
C38 C 0.94763(15) 0.37064(8) 0.17617(7) 0.0186(5) Uani 1 1 d . . .
H38A H 0.9934 0.3466 0.1806 0.022 Uiso 1 1 calc R . .
C39 C 0.96100(15) 0.40726(8) 0.14499(7) 0.0173(5) Uani 1 1 d . . .
H39A H 1.0156 0.4083 0.1283 0.021 Uiso 1 1 calc R . .
C40 C 0.89354(15) 0.44216(8) 0.13858(7) 0.0148(5) Uani 1 1 d . . .
C41 C 0.89250(15) 0.48419(8) 0.10950(7) 0.0167(5) Uani 1 1 d . . .
C42 C 0.96501(16) 0.49507(9) 0.07981(8) 0.0255(6) Uani 1 1 d . . .
H42A H 0.9794 0.5301 0.0813 0.038 Uiso 1 1 calc R . .
H42B H 0.9465 0.4866 0.0499 0.038 Uiso 1 1 calc R . .
H42C H 1.0190 0.4760 0.0879 0.038 Uiso 1 1 calc R . .
C43 C 0.58407(15) 0.46331(8) 0.21971(7) 0.0155(5) Uani 1 1 d . . .
C44 C 0.58345(15) 0.48797(8) 0.26038(7) 0.0157(5) Uani 1 1 d . . .
C45 C 0.49993(15) 0.50138(8) 0.27825(8) 0.0180(5) Uani 1 1 d . . .
H45A H 0.4984 0.5176 0.3058 0.022 Uiso 1 1 calc R . .
C46 C 0.41898(15) 0.49158(8) 0.25660(8) 0.0189(5) Uani 1 1 d . . .
H46A H 0.3626 0.5011 0.2693 0.023 Uiso 1 1 calc R . .
C47 C 0.42069(15) 0.46800(8) 0.21659(8) 0.0200(5) Uani 1 1 d . . .
H47A H 0.3650 0.4617 0.2018 0.024 Uiso 1 1 calc R . .
C48 C 0.50226(15) 0.45319(8) 0.19740(7) 0.0173(5) Uani 1 1 d . . .
C49 C 0.67169(15) 0.50195(9) 0.28327(7) 0.0190(5) Uani 1 1 d . . .
H49A H 0.7213 0.4814 0.2704 0.023 Uiso 1 1 calc R . .
C50 C 0.69519(18) 0.55547(9) 0.27399(9) 0.0293(6) Uani 1 1 d . . .
H50A H 0.6982 0.5607 0.2422 0.044 Uiso 1 1 calc R . .
H50B H 0.7542 0.5633 0.2872 0.044 Uiso 1 1 calc R . .
H50C H 0.6482 0.5767 0.2866 0.044 Uiso 1 1 calc R . .
C51 C 0.66998(18) 0.49241(11) 0.33262(8) 0.0300(6) Uani 1 1 d . . .
H51A H 0.6536 0.4582 0.3380 0.045 Uiso 1 1 calc R . .
H51B H 0.6249 0.5139 0.3465 0.045 Uiso 1 1 calc R . .
H51C H 0.7303 0.4990 0.3450 0.045 Uiso 1 1 calc R . .
C52 C 0.50168(16) 0.42463(9) 0.15461(8) 0.0248(6) Uani 1 1 d . . .
H52A H 0.5645 0.4261 0.1421 0.030 Uiso 1 1 calc R . .
C53 C 0.4365(2) 0.44535(11) 0.12027(9) 0.0370(7) Uani 1 1 d . . .
H53A H 0.4502 0.4800 0.1154 0.056 Uiso 1 1 calc R . .
H53B H 0.3737 0.4420 0.1307 0.056 Uiso 1 1 calc R . .
H53C H 0.4438 0.4273 0.0927 0.056 Uiso 1 1 calc R . .
C54 C 0.4796(2) 0.37087(10) 0.16371(10) 0.0428(8) Uani 1 1 d . . .
H54A H 0.5248 0.3574 0.1841 0.064 Uiso 1 1 calc R . .
H54B H 0.4811 0.3524 0.1361 0.064 Uiso 1 1 calc R . .
H54C H 0.4189 0.3684 0.1768 0.064 Uiso 1 1 calc R . .
C55 C 0.80390(15) 0.55485(8) 0.08871(8) 0.0186(5) Uani 1 1 d . . .
C56 C 0.75435(17) 0.55319(10) 0.04915(8) 0.0256(6) Uani 1 1 d . . .
C57 C 0.73944(18) 0.59708(10) 0.02680(8) 0.0292(6) Uani 1 1 d . . .
H57A H 0.7048 0.5968 0.0005 0.035 Uiso 1 1 calc R . .
C58 C 0.77371(18) 0.64083(10) 0.04200(8) 0.0297(6) Uani 1 1 d . . .
H58A H 0.7641 0.6701 0.0258 0.036 Uiso 1 1 calc R . .
C59 C 0.82205(18) 0.64190(9) 0.08078(9) 0.0270(6) Uani 1 1 d . . .
H59A H 0.8457 0.6722 0.0911 0.032 Uiso 1 1 calc R . .
C60 C 0.83700(16) 0.59941(9) 0.10526(8) 0.0223(5) Uani 1 1 d . . .
C61 C 0.7205(2) 0.50520(11) 0.03031(9) 0.0372(7) Uani 1 1 d U . .
H61A H 0.7325 0.4792 0.0526 0.045 Uiso 1 1 calc R . .
C62 C 0.7717(2) 0.49125(12) -0.01130(12) 0.0514(8) Uani 1 1 d U . .
H62A H 0.8373 0.4911 -0.0054 0.077 Uiso 1 1 calc R . .
H62B H 0.7583 0.5151 -0.0344 0.077 Uiso 1 1 calc R . .
H62C H 0.7525 0.4586 -0.0209 0.077 Uiso 1 1 calc R . .
C63 C 0.6185(2) 0.50565(16) 0.02137(13) 0.0697(11) Uani 1 1 d U . .
H63A H 0.5858 0.5143 0.0483 0.105 Uiso 1 1 calc R . .
H63B H 0.5991 0.4731 0.0115 0.105 Uiso 1 1 calc R . .
H63C H 0.6049 0.5298 -0.0015 0.105 Uiso 1 1 calc R . .
C64 C 0.88626(18) 0.60234(9) 0.14879(9) 0.0277(6) Uani 1 1 d . . .
H64A H 0.8886 0.5686 0.1614 0.033 Uiso 1 1 calc R . .
C65 C 0.98431(19) 0.62035(11) 0.14358(10) 0.0404(7) Uani 1 1 d . . .
H65A H 1.0167 0.5992 0.1229 0.061 Uiso 1 1 calc R . .
H65B H 1.0150 0.6194 0.1721 0.061 Uiso 1 1 calc R . .
H65C H 0.9840 0.6540 0.1324 0.061 Uiso 1 1 calc R . .
C66 C 0.8352(2) 0.63491(11) 0.18155(9) 0.0399(7) Uani 1 1 d . . .
H66A H 0.7725 0.6232 0.1847 0.060 Uiso 1 1 calc R . .
H66B H 0.8347 0.6687 0.1708 0.060 Uiso 1 1 calc R . .
H66C H 0.8658 0.6336 0.2101 0.060 Uiso 1 1 calc R . .
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'
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
N2 Fe1 N3 81.83(8) . . ?
N2 Fe1 N1 81.55(8) . . ?
N3 Fe1 N1 163.33(8) . . ?
N2 Fe1 N4 179.27(8) . . ?
N3 Fe1 N4 97.53(8) . . ?
N1 Fe1 N4 99.10(8) . . ?
C2 N1 C10 119.11(18) . . ?
C2 N1 Fe1 115.76(14) . . ?
C10 N1 Fe1 125.07(14) . . ?
C7 N2 C3 121.82(18) . . ?
C7 N2 Fe1 119.19(15) . . ?
C3 N2 Fe1 118.98(14) . . ?
C8 N3 C22 118.97(18) . . ?
C8 N3 Fe1 116.13(15) . . ?
C22 N3 Fe1 124.74(14) . . ?
Fe1 N4 H4A 109.5 . . ?
Fe1 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
Fe1 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 113.16(19) . . ?
N1 C2 C1 124.6(2) . . ?
C3 C2 C1 122.2(2) . . ?
N2 C3 C4 119.4(2) . . ?
N2 C3 C2 110.52(18) . . ?
C4 C3 C2 130.1(2) . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4D 120.6 . . ?
C3 C4 H4D 120.6 . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C7 C6 C5 119.1(2) . . ?
C7 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
N2 C7 C6 119.5(2) . . ?
N2 C7 C8 110.51(18) . . ?
C6 C7 C8 130.0(2) . . ?
N3 C8 C7 112.30(19) . . ?
N3 C8 C9 124.8(2) . . ?
C7 C8 C9 122.8(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 120.4(2) . . ?
C15 C10 N1 118.76(19) . . ?
C11 C10 N1 120.71(19) . . ?
C12 C11 C10 118.4(2) . . ?
C12 C11 C16 119.0(2) . . ?
C10 C11 C16 122.5(2) . . ?
C13 C12 C11 121.8(2) . . ?
C13 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C12 C13 C14 119.2(2) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C13 C14 C15 121.5(2) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C14 C15 C10 118.6(2) . . ?
C14 C15 C19 118.6(2) . . ?
C10 C15 C19 122.7(2) . . ?
C11 C16 C17 110.16(19) . . ?
C11 C16 C18 111.5(2) . . ?
C17 C16 C18 110.3(2) . . ?
C11 C16 H16A 108.2 . . ?
C17 C16 H16A 108.2 . . ?
C18 C16 H16A 108.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 C21 109.1(2) . . ?
C15 C19 C20 112.1(2) . . ?
C21 C19 C20 110.7(2) . . ?
C15 C19 H19A 108.3 . . ?
C21 C19 H19A 108.3 . . ?
C20 C19 H19A 108.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 120.5(2) . . ?
C27 C22 N3 119.7(2) . . ?
C23 C22 N3 119.5(2) . . ?
C24 C23 C22 118.5(2) . . ?
C24 C23 C28 120.2(2) . . ?
C22 C23 C28 121.3(2) . . ?
C25 C24 C23 121.5(2) . . ?
C25 C24 H24A 119.3 . . ?
C23 C24 H24A 119.3 . . ?
C24 C25 C26 119.8(2) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C25 C26 C27 121.0(2) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C26 C27 C22 118.7(2) . . ?
C26 C27 C31 119.6(2) . . ?
C22 C27 C31 121.7(2) . . ?
C29' C28 C30 118.9(10) . . ?
C29' C28 C23 111.9(8) . . ?
C30 C28 C23 112.4(2) . . ?
C30 C28 C29 105.0(7) . . ?
C23 C28 C29 110.3(5) . . ?
C29' C28 H28A 92.3 . . ?
C30 C28 H28A 109.7 . . ?
C23 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
C29' C28 H28B 103.9 . . ?
C30 C28 H28B 103.9 . . ?
C23 C28 H28B 103.9 . . ?
C29 C28 H28B 121.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
C28 C29' H29D 109.5 . . ?
C28 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C33 111.1(2) . . ?
C27 C31 C32 112.7(2) . . ?
C33 C31 C32 110.4(2) . . ?
C27 C31 H31A 107.5 . . ?
C33 C31 H31A 107.5 . . ?
C32 C31 H31A 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 Fe2 N7 81.98(8) . . ?
N6 Fe2 N5 81.61(8) . . ?
N7 Fe2 N5 163.57(8) . . ?
N6 Fe2 N8 178.59(8) . . ?
N7 Fe2 N8 97.09(8) . . ?
N5 Fe2 N8 99.34(8) . . ?
C35 N5 C43 118.72(18) . . ?
C35 N5 Fe2 116.05(14) . . ?
C43 N5 Fe2 125.13(14) . . ?
C40 N6 C36 121.93(18) . . ?
C40 N6 Fe2 119.04(15) . . ?
C36 N6 Fe2 119.02(15) . . ?
C41 N7 C55 118.63(18) . . ?
C41 N7 Fe2 116.45(15) . . ?
C55 N7 Fe2 124.89(14) . . ?
Fe2 N8 H8A 109.5 . . ?
Fe2 N8 H8B 109.5 . . ?
H8A N8 H8B 109.5 . . ?
Fe2 N8 H8C 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 C36 112.71(19) . . ?
N5 C35 C34 124.8(2) . . ?
C36 C35 C34 122.4(2) . . ?
N6 C36 C37 119.2(2) . . ?
N6 C36 C35 110.61(18) . . ?
C37 C36 C35 130.2(2) . . ?
C38 C37 C36 119.4(2) . . ?
C38 C37 H37A 120.3 . . ?
C36 C37 H37A 120.3 . . ?
C37 C38 C39 120.7(2) . . ?
C37 C38 H38A 119.6 . . ?
C39 C38 H38A 119.6 . . ?
C40 C39 C38 119.2(2) . . ?
C40 C39 H39A 120.4 . . ?
C38 C39 H39A 120.4 . . ?
N6 C40 C39 119.6(2) . . ?
N6 C40 C41 110.83(18) . . ?
C39 C40 C41 129.6(2) . . ?
N7 C41 C42 125.4(2) . . ?
N7 C41 C40 111.70(19) . . ?
C42 C41 C40 122.9(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 120.8(2) . . ?
C48 C43 N5 119.5(2) . . ?
C44 C43 N5 119.58(19) . . ?
C45 C44 C43 118.4(2) . . ?
C45 C44 C49 120.4(2) . . ?
C43 C44 C49 121.15(19) . . ?
C46 C45 C44 121.3(2) . . ?
C46 C45 H45A 119.3 . . ?
C44 C45 H45A 119.3 . . ?
C47 C46 C45 119.7(2) . . ?
C47 C46 H46A 120.2 . . ?
C45 C46 H46A 120.2 . . ?
C46 C47 C48 121.5(2) . . ?
C46 C47 H47A 119.3 . . ?
C48 C47 H47A 119.3 . . ?
C47 C48 C43 118.3(2) . . ?
C47 C48 C52 120.3(2) . . ?
C43 C48 C52 121.3(2) . . ?
C44 C49 C51 113.26(19) . . ?
C44 C49 C50 110.36(19) . . ?
C51 C49 C50 110.4(2) . . ?
C44 C49 H49A 107.5 . . ?
C51 C49 H49A 107.5 . . ?
C50 C49 H49A 107.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 C53 113.6(2) . . ?
C48 C52 C54 109.8(2) . . ?
C53 C52 C54 110.3(2) . . ?
C48 C52 H52A 107.6 . . ?
C53 C52 H52A 107.6 . . ?
C54 C52 H52A 107.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C60 C55 C56 120.9(2) . . ?
C60 C55 N7 119.7(2) . . ?
C56 C55 N7 119.2(2) . . ?
C57 C56 C55 118.1(2) . . ?
C57 C56 C61 120.5(2) . . ?
C55 C56 C61 121.4(2) . . ?
C58 C57 C56 121.6(2) . . ?
C58 C57 H57A 119.2 . . ?
C56 C57 H57A 119.2 . . ?
C57 C58 C59 119.6(2) . . ?
C57 C58 H58A 120.2 . . ?
C59 C58 H58A 120.2 . . ?
C58 C59 C60 121.4(3) . . ?
C58 C59 H59A 119.3 . . ?
C60 C59 H59A 119.3 . . ?
C59 C60 C55 118.3(2) . . ?
C59 C60 C64 119.9(2) . . ?
C55 C60 C64 121.7(2) . . ?
C56 C61 C62 111.7(2) . . ?
C56 C61 C63 112.6(3) . . ?
C62 C61 C63 109.8(3) . . ?
C56 C61 H61A 107.5 . . ?
C62 C61 H61A 107.5 . . ?
C63 C61 H61A 107.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C64 C65 112.1(2) . . ?
C60 C64 C66 111.5(2) . . ?
C65 C64 C66 109.9(2) . . ?
C60 C64 H64A 107.7 . . ?
C65 C64 H64A 107.7 . . ?
C66 C64 H64A 107.7 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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 N2 1.8296(18) . ?
Fe1 N3 1.8915(19) . ?
Fe1 N1 1.9018(18) . ?
Fe1 N4 2.008(2) . ?
N1 C2 1.358(3) . ?
N1 C10 1.438(3) . ?
N2 C7 1.375(3) . ?
N2 C3 1.378(3) . ?
N3 C8 1.371(3) . ?
N3 C22 1.429(3) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
C1 C2 1.489(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.420(3) . ?
C3 C4 1.404(3) . ?
C4 C5 1.385(3) . ?
C4 H4D 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.394(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.436(3) . ?
C8 C9 1.447(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.404(3) . ?
C10 C11 1.409(3) . ?
C11 C12 1.393(3) . ?
C11 C16 1.520(3) . ?
C12 C13 1.377(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.384(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.394(3) . ?
C14 H14A 0.9500 . ?
C15 C19 1.521(3) . ?
C16 C17 1.530(3) . ?
C16 C18 1.531(3) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.526(4) . ?
C19 C20 1.533(4) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.409(3) . ?
C22 C23 1.409(3) . ?
C23 C24 1.392(3) . ?
C23 C28 1.521(3) . ?
C24 C25 1.381(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.396(3) . ?
C26 H26A 0.9500 . ?
C27 C31 1.520(3) . ?
C28 C29' 1.506(11) . ?
C28 C30 1.520(4) . ?
C28 C29 1.553(9) . ?
C28 H28A 1.0000 . ?
C28 H28B 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.524(4) . ?
C31 C32 1.526(4) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Fe2 N6 1.8370(18) . ?
Fe2 N7 1.8893(19) . ?
Fe2 N5 1.9005(18) . ?
Fe2 N8 2.0102(19) . ?
N5 C35 1.363(3) . ?
N5 C43 1.431(3) . ?
N6 C40 1.367(3) . ?
N6 C36 1.375(3) . ?
N7 C41 1.373(3) . ?
N7 C55 1.433(3) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 H8C 0.9100 . ?
C34 C35 1.463(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.433(3) . ?
C36 C37 1.395(3) . ?
C37 C38 1.384(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.394(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.389(3) . ?
C39 H39A 0.9500 . ?
C40 C41 1.451(3) . ?
C41 C42 1.429(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.408(3) . ?
C43 C44 1.410(3) . ?
C44 C45 1.391(3) . ?
C44 C49 1.521(3) . ?
C45 C46 1.386(3) . ?
C45 H45A 0.9500 . ?
C46 C47 1.379(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.393(3) . ?
C47 H47A 0.9500 . ?
C48 C52 1.519(3) . ?
C49 C51 1.526(3) . ?
C49 C50 1.529(3) . ?
C49 H49A 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.527(4) . ?
C52 C54 1.530(4) . ?
C52 H52A 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C60 1.405(3) . ?
C55 C56 1.409(3) . ?
C56 C57 1.396(3) . ?
C56 C61 1.515(4) . ?
C57 C58 1.378(4) . ?
C57 H57A 0.9500 . ?
C58 C59 1.379(4) . ?
C58 H58A 0.9500 . ?
C59 C60 1.397(3) . ?
C59 H59A 0.9500 . ?
C60 C64 1.513(4) . ?
C61 C62 1.523(4) . ?
C61 C63 1.523(5) . ?
C61 H61A 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.530(4) . ?
C64 C66 1.533(4) . ?
C64 H64A 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126775
