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#$Date: 2025-08-21 00:40:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301839 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/00/4330092.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_4330092
loop_
_publ_author_name
'Worku A. Gobeze'
'Victoria A. Milway'
'Juan Olguín'
'Guy N. L. Jameson'
'Sally Brooker'
_publ_section_title
;
 Nine Diiron(II) Complexes of Three Bis-tetradentate Pyrimidine Based
 Ligands with NCE (E = S, Se, BH3) Coligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9056
_journal_page_last               9065
_journal_paper_doi               10.1021/ic3012052
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C40 H46 B4 Fe2 N12'
_chemical_formula_weight         849.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 99.410(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1880(12)
_cell_length_b                   20.594(3)
_cell_length_c                   18.683(2)
_cell_measurement_reflns_used    3044
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.22
_cell_volume                     4246.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEX II area detector'
_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  0.1768
_diffrn_reflns_av_sigmaI/netI    0.1523
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49291
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.9576
_exptl_absorpt_correction_T_min  0.8446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0890P)²+0.5196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.2022
_reflns_number_gt                4475
_reflns_number_total             8632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3012052_si_001_4.cif
_cod_data_source_block           wag552
_cod_original_cell_volume        4246.9(8)
_cod_database_code               4330092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.58445(7) 0.71575(4) 0.56755(4) 0.0256(2) Uani 1 1 d .
Fe2 Fe 1.02631(7) 0.54934(4) 0.75299(4) 0.0292(2) Uani 1 1 d .
N12 N 0.5768(4) 0.7957(2) 0.6479(2) 0.0256(10) Uani 1 1 d .
C3 C 0.8991(5) 0.6766(3) 0.7843(3) 0.0270(13) Uani 1 1 d .
C2 C 0.8398(5) 0.7353(3) 0.7728(3) 0.0274(13) Uani 1 1 d .
H2 H 0.8504 0.7683 0.8088 0.033 Uiso 1 1 calc R
C1 C 0.7653(5) 0.7445(3) 0.7080(3) 0.0258(13) Uani 1 1 d .
C5 C 0.7907(5) 0.5911(3) 0.6139(3) 0.0313(14) Uani 1 1 d .
C4 C 0.8091(5) 0.6423(3) 0.6701(3) 0.0265(13) Uani 1 1 d .
C9 C 0.7237(6) 0.4844(3) 0.5761(5) 0.059(2) Uani 1 1 d .
H9 H 0.6892 0.4439 0.5858 0.071 Uiso 1 1 calc R
C6 C 0.8159(5) 0.6047(3) 0.5448(3) 0.0416(16) Uani 1 1 d .
H6 H 0.8448 0.6462 0.5338 0.050 Uiso 1 1 calc R
C10 C 0.7463(5) 0.5306(3) 0.6300(4) 0.0437(17) Uani 1 1 d .
H10 H 0.7318 0.5212 0.6776 0.052 Uiso 1 1 calc R
C8 C 0.7505(7) 0.4969(4) 0.5091(5) 0.069(3) Uani 1 1 d .
H8 H 0.7367 0.4643 0.4727 0.082 Uiso 1 1 calc R
C7 C 0.7980(6) 0.5566(4) 0.4929(4) 0.057(2) Uani 1 1 d .
H7 H 0.8180 0.5641 0.4461 0.069 Uiso 1 1 calc R
C11 C 0.6992(5) 0.8077(3) 0.6884(3) 0.0283(13) Uani 1 1 d .
H11A H 0.6930 0.8322 0.7333 0.034 Uiso 1 1 calc R
H11B H 0.7457 0.8345 0.6586 0.034 Uiso 1 1 calc R
C12 C 0.5272(5) 0.8527(2) 0.6051(3) 0.0279(13) Uani 1 1 d .
H12A H 0.5908 0.8722 0.5808 0.033 Uiso 1 1 calc R
H12B H 0.5013 0.8858 0.6379 0.033 Uiso 1 1 calc R
C14 C 0.4219(5) 0.8335(3) 0.5497(3) 0.0298(13) Uani 1 1 d .
C16 C 0.2323(5) 0.8545(3) 0.4736(3) 0.0360(15) Uani 1 1 d .
H16 H 0.1676 0.8832 0.4560 0.043 Uiso 1 1 calc R
C17 C 0.2315(5) 0.7920(3) 0.4495(3) 0.0308(13) Uani 1 1 d .
H17 H 0.1659 0.7763 0.4150 0.037 Uiso 1 1 calc R
C15 C 0.3294(5) 0.8755(3) 0.5243(3) 0.0348(14) Uani 1 1 d .
H15 H 0.3319 0.9190 0.5413 0.042 Uiso 1 1 calc R
C18 C 0.3274(5) 0.7518(3) 0.4760(3) 0.0287(13) Uani 1 1 d .
H18 H 0.3265 0.7082 0.4592 0.034 Uiso 1 1 calc R
C22 C 0.4921(5) 0.7753(3) 0.6980(3) 0.0303(13) Uani 1 1 d .
H22A H 0.4090 0.7896 0.6778 0.036 Uiso 1 1 calc R
H22B H 0.5160 0.7969 0.7455 0.036 Uiso 1 1 calc R
C24 C 0.4922(5) 0.7023(3) 0.7093(3) 0.0283(13) Uani 1 1 d .
C25 C 0.4811(5) 0.6752(3) 0.7759(3) 0.0338(14) Uani 1 1 d .
H25 H 0.4772 0.7019 0.8169 0.041 Uiso 1 1 calc R
C27 C 0.4771(5) 0.5712(3) 0.7201(3) 0.0402(16) Uani 1 1 d .
H27 H 0.4696 0.5253 0.7223 0.048 Uiso 1 1 calc R
C26 C 0.4757(5) 0.6085(3) 0.7811(3) 0.0390(15) Uani 1 1 d .
H26 H 0.4712 0.5885 0.8264 0.047 Uiso 1 1 calc R
C28 C 0.4895(5) 0.6013(3) 0.6559(3) 0.0347(14) Uani 1 1 d .
H28 H 0.4918 0.5752 0.6142 0.042 Uiso 1 1 calc R
C31 C 0.9796(5) 0.6598(3) 0.8550(3) 0.0320(14) Uani 1 1 d .
H31A H 1.0073 0.7002 0.8813 0.038 Uiso 1 1 calc R
H31B H 0.9328 0.6343 0.8858 0.038 Uiso 1 1 calc R
C32 C 1.1403(5) 0.5819(3) 0.9048(3) 0.0317(14) Uani 1 1 d .
H32A H 1.0751 0.5603 0.9260 0.038 Uiso 1 1 calc R
H32B H 1.1861 0.6103 0.9424 0.038 Uiso 1 1 calc R
C34 C 1.2231(5) 0.5320(3) 0.8822(3) 0.0273(13) Uani 1 1 d .
C38 C 1.2598(5) 0.4600(3) 0.7917(3) 0.0363(15) Uani 1 1 d .
H38 H 1.2362 0.4421 0.7446 0.044 Uiso 1 1 calc R
C36 C 1.3986(5) 0.4636(3) 0.9015(3) 0.0400(16) Uani 1 1 d .
H36 H 1.4705 0.4490 0.9314 0.048 Uiso 1 1 calc R
C37 C 1.3645(5) 0.4377(3) 0.8337(3) 0.0361(15) Uani 1 1 d .
H37 H 1.4120 0.4051 0.8160 0.043 Uiso 1 1 calc R
C35 C 1.3274(5) 0.5116(3) 0.9265(3) 0.0367(15) Uani 1 1 d .
H35 H 1.3504 0.5300 0.9733 0.044 Uiso 1 1 calc R
C42 C 1.1787(5) 0.6651(3) 0.8190(3) 0.0294(13) Uani 1 1 d .
H42A H 1.2602 0.6464 0.8350 0.035 Uiso 1 1 calc R
H42B H 1.1754 0.7077 0.8431 0.035 Uiso 1 1 calc R
C44 C 1.1594(5) 0.6748(3) 0.7382(3) 0.0285(13) Uani 1 1 d .
C47 C 1.1319(6) 0.6852(4) 0.5911(3) 0.0452(17) Uani 1 1 d .
H47 H 1.1220 0.6874 0.5396 0.054 Uiso 1 1 calc R
C46 C 1.1653(6) 0.7396(3) 0.6324(4) 0.0476(18) Uani 1 1 d .
H46 H 1.1784 0.7797 0.6098 0.057 Uiso 1 1 calc R
C48 C 1.1126(5) 0.6268(3) 0.6253(3) 0.0390(16) Uani 1 1 d .
H48 H 1.0909 0.5894 0.5963 0.047 Uiso 1 1 calc R
C45 C 1.1795(5) 0.7350(3) 0.7069(3) 0.0391(16) Uani 1 1 d .
H45 H 1.2024 0.7719 0.7366 0.047 Uiso 1 1 calc R
N15 N 0.8848(4) 0.6301(2) 0.7327(2) 0.0264(11) Uani 1 1 d .
N18 N 1.1234(4) 0.6214(2) 0.6970(2) 0.0290(11) Uani 1 1 d .
N16 N 1.0865(4) 0.6215(2) 0.8416(2) 0.0272(11) Uani 1 1 d .
N17 N 1.1887(4) 0.5065(2) 0.8149(2) 0.0310(11) Uani 1 1 d .
N11 N 0.7471(4) 0.6978(2) 0.6567(2) 0.0255(10) Uani 1 1 d .
N13 N 0.4213(4) 0.7719(2) 0.5242(2) 0.0278(11) Uani 1 1 d .
N14 N 0.4985(4) 0.6662(2) 0.6495(2) 0.0294(11) Uani 1 1 d .
N50 N 0.5444(4) 0.6508(2) 0.4829(3) 0.0343(12) Uani 1 1 d .
C50 C 0.5382(5) 0.6355(3) 0.4233(4) 0.0380(15) Uani 1 1 d .
B50 B 0.5353(10) 0.6166(4) 0.3410(4) 0.068(3) Uani 1 1 d .
H50A H 0.5633 0.6535 0.3151 0.081 Uiso 1 1 calc R
H50B H 0.4523 0.6054 0.3190 0.081 Uiso 1 1 calc R
H50C H 0.5886 0.5793 0.3380 0.081 Uiso 1 1 calc R
N70 N 1.0133(5) 0.4761(3) 0.6776(3) 0.0414(13) Uani 1 1 d .
N60 N 0.7091(4) 0.7697(2) 0.5173(2) 0.0330(12) Uani 1 1 d .
N80 N 0.9022(4) 0.5084(2) 0.8158(3) 0.0384(13) Uani 1 1 d .
C70 C 0.9928(7) 0.4264(3) 0.6522(3) 0.0482(18) Uani 1 1 d .
B70 B 0.9638(13) 0.3573(4) 0.6174(5) 0.094(4) Uani 1 1 d .
H70A H 0.8896 0.3403 0.6321 0.113 Uiso 1 1 calc R
H70B H 1.0313 0.3278 0.6341 0.113 Uiso 1 1 calc R
H70C H 0.9524 0.3609 0.5645 0.113 Uiso 1 1 calc R
B80 B 0.7132(8) 0.4727(4) 0.8804(5) 0.055(2) Uani 1 1 d .
H80A H 0.6576 0.4460 0.8465 0.067 Uiso 1 1 calc R
H80B H 0.6706 0.5114 0.8935 0.067 Uiso 1 1 calc R
H80C H 0.7426 0.4474 0.9242 0.067 Uiso 1 1 calc R
C80 C 0.8232(5) 0.4938(3) 0.8436(3) 0.0309(13) Uani 1 1 d .
C60 C 0.7993(5) 0.7899(3) 0.5038(3) 0.0331(14) Uani 1 1 d .
B60 B 0.9248(6) 0.8143(3) 0.4862(4) 0.0366(17) Uani 1 1 d .
H60A H 0.9739 0.8314 0.5305 0.044 Uiso 1 1 calc R
H60B H 0.9110 0.8487 0.4495 0.044 Uiso 1 1 calc R
H60C H 0.9675 0.7781 0.4676 0.044 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'
B B 0.0013 0.0007 '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_publ_flag
N50 Fe1 N60 94.39(19) y
N50 Fe1 N14 99.69(18) y
N60 Fe1 N14 161.94(17) y
N50 Fe1 N13 89.78(18) y
N60 Fe1 N13 97.34(17) y
N14 Fe1 N13 93.99(17) y
N50 Fe1 N12 164.38(17) y
N60 Fe1 N12 90.64(17) y
N14 Fe1 N12 78.77(16) y
N13 Fe1 N12 74.90(16) y
N50 Fe1 N11 120.02(17) y
N60 Fe1 N11 84.53(17) y
N14 Fe1 N11 78.66(16) y
N13 Fe1 N11 150.00(17) y
N12 Fe1 N11 75.15(16) y
N70 Fe2 N80 96.2(2) y
N70 Fe2 N17 91.50(19) y
N80 Fe2 N17 96.25(18) y
N70 Fe2 N18 98.9(2) y
N80 Fe2 N18 160.77(18) y
N17 Fe2 N18 95.28(17) y
N70 Fe2 N16 166.32(18) y
N80 Fe2 N16 90.00(18) y
N17 Fe2 N16 75.66(17) y
N18 Fe2 N16 78.02(16) y
N70 Fe2 N15 116.86(18) y
N80 Fe2 N15 83.33(17) y
N17 Fe2 N15 151.58(17) y
N18 Fe2 N15 79.22(16) y
N16 Fe2 N15 75.92(16) y
C11 N12 C12 112.4(4) ?
C11 N12 C22 110.8(4) ?
C12 N12 C22 109.9(4) ?
C11 N12 Fe1 109.5(3) ?
C12 N12 Fe1 106.0(3) ?
C22 N12 Fe1 108.0(3) ?
N15 C3 C2 120.9(5) ?
N15 C3 C31 116.5(5) ?
C2 C3 C31 122.6(5) ?
C1 C2 C3 117.8(5) ?
C1 C2 H2 121.1 ?
C3 C2 H2 121.1 ?
N11 C1 C2 122.0(5) ?
N11 C1 C11 115.5(5) ?
C2 C1 C11 122.4(5) ?
C10 C5 C6 120.9(6) ?
C10 C5 C4 119.9(5) ?
C6 C5 C4 119.2(5) ?
N11 C4 N15 123.4(5) ?
N11 C4 C5 118.0(5) ?
N15 C4 C5 118.6(5) ?
C8 C9 C10 120.1(7) ?
C8 C9 H9 120.0 ?
C10 C9 H9 120.0 ?
C7 C6 C5 118.6(7) ?
C7 C6 H6 120.7 ?
C5 C6 H6 120.7 ?
C9 C10 C5 119.3(7) ?
C9 C10 H10 120.3 ?
C5 C10 H10 120.3 ?
C9 C8 C7 121.1(7) ?
C9 C8 H8 119.5 ?
C7 C8 H8 119.5 ?
C6 C7 C8 119.9(7) ?
C6 C7 H7 120.0 ?
C8 C7 H7 120.0 ?
N12 C11 C1 110.9(4) ?
N12 C11 H11A 109.5 ?
C1 C11 H11A 109.5 ?
N12 C11 H11B 109.5 ?
C1 C11 H11B 109.5 ?
H11A C11 H11B 108.1 ?
N12 C12 C14 110.4(4) ?
N12 C12 H12A 109.6 ?
C14 C12 H12A 109.6 ?
N12 C12 H12B 109.6 ?
C14 C12 H12B 109.6 ?
H12A C12 H12B 108.1 ?
N13 C14 C15 120.5(5) ?
N13 C14 C12 116.9(5) ?
C15 C14 C12 122.6(5) ?
C17 C16 C15 118.8(5) ?
C17 C16 H16 120.6 ?
C15 C16 H16 120.6 ?
C16 C17 C18 118.9(5) ?
C16 C17 H17 120.5 ?
C18 C17 H17 120.5 ?
C14 C15 C16 120.1(6) ?
C14 C15 H15 120.0 ?
C16 C15 H15 120.0 ?
N13 C18 C17 122.5(5) ?
N13 C18 H18 118.8 ?
C17 C18 H18 118.8 ?
N12 C22 C24 112.3(4) ?
N12 C22 H22A 109.2 ?
C24 C22 H22A 109.2 ?
N12 C22 H22B 109.2 ?
C24 C22 H22B 109.2 ?
H22A C22 H22B 107.9 ?
N14 C24 C25 122.9(5) ?
N14 C24 C22 115.4(5) ?
C25 C24 C22 121.6(5) ?
C26 C25 C24 118.3(6) ?
C26 C25 H25 120.8 ?
C24 C25 H25 120.8 ?
C26 C27 C28 119.0(6) ?
C26 C27 H27 120.5 ?
C28 C27 H27 120.5 ?
C27 C26 C25 119.5(6) ?
C27 C26 H26 120.3 ?
C25 C26 H26 120.3 ?
N14 C28 C27 122.9(6) ?
N14 C28 H28 118.6 ?
C27 C28 H28 118.6 ?
N16 C31 C3 110.7(4) ?
N16 C31 H31A 109.5 ?
C3 C31 H31A 109.5 ?
N16 C31 H31B 109.5 ?
C3 C31 H31B 109.5 ?
H31A C31 H31B 108.1 ?
N16 C32 C34 110.1(4) ?
N16 C32 H32A 109.6 ?
C34 C32 H32A 109.6 ?
N16 C32 H32B 109.6 ?
C34 C32 H32B 109.6 ?
H32A C32 H32B 108.1 ?
N17 C34 C35 121.4(5) ?
N17 C34 C32 115.7(5) ?
C35 C34 C32 122.9(5) ?
N17 C38 C37 122.7(6) ?
N17 C38 H38 118.7 ?
C37 C38 H38 118.7 ?
C37 C36 C35 119.8(6) ?
C37 C36 H36 120.1 ?
C35 C36 H36 120.1 ?
C36 C37 C38 118.6(6) ?
C36 C37 H37 120.7 ?
C38 C37 H37 120.7 ?
C34 C35 C36 119.1(6) ?
C34 C35 H35 120.4 ?
C36 C35 H35 120.4 ?
N16 C42 C44 112.1(4) ?
N16 C42 H42A 109.2 ?
C44 C42 H42A 109.2 ?
N16 C42 H42B 109.2 ?
C44 C42 H42B 109.2 ?
H42A C42 H42B 107.9 ?
N18 C44 C45 122.0(5) ?
N18 C44 C42 116.0(5) ?
C45 C44 C42 121.9(5) ?
C46 C47 C48 119.5(6) ?
C46 C47 H47 120.3 ?
C48 C47 H47 120.3 ?
C47 C46 C45 119.1(6) ?
C47 C46 H46 120.4 ?
C45 C46 H46 120.4 ?
N18 C48 C47 122.6(6) ?
N18 C48 H48 118.7 ?
C47 C48 H48 118.7 ?
C46 C45 C44 118.7(6) ?
C46 C45 H45 120.6 ?
C44 C45 H45 120.6 ?
C3 N15 C4 118.2(5) ?
C3 N15 Fe2 113.6(3) ?
C4 N15 Fe2 126.7(3) ?
C48 N18 C44 118.0(5) ?
C48 N18 Fe2 124.3(4) ?
C44 N18 Fe2 113.5(3) ?
C32 N16 C42 110.5(4) ?
C32 N16 C31 113.0(4) ?
C42 N16 C31 110.1(4) ?
C32 N16 Fe2 104.9(3) ?
C42 N16 Fe2 109.3(3) ?
C31 N16 Fe2 108.8(3) ?
C34 N17 C38 118.4(5) ?
C34 N17 Fe2 114.9(4) ?
C38 N17 Fe2 126.7(4) ?
C4 N11 C1 117.6(4) ?
C4 N11 Fe1 126.8(3) ?
C1 N11 Fe1 114.3(3) ?
C18 N13 C14 119.2(5) ?
C18 N13 Fe1 126.8(4) ?
C14 N13 Fe1 114.0(4) ?
C28 N14 C24 117.3(5) ?
C28 N14 Fe1 124.9(4) ?
C24 N14 Fe1 114.1(4) ?
C50 N50 Fe1 153.1(5) ?
N50 C50 B50 177.1(7) ?
C50 B50 H50A 109.5 ?
C50 B50 H50B 109.5 ?
H50A B50 H50B 109.5 ?
C50 B50 H50C 109.5 ?
H50A B50 H50C 109.5 ?
H50B B50 H50C 109.5 ?
C70 N70 Fe2 159.3(6) ?
C60 N60 Fe1 161.0(5) ?
C80 N80 Fe2 168.8(5) ?
N70 C70 B70 179.6(9) ?
C70 B70 H70A 109.5 ?
C70 B70 H70B 109.5 ?
H70A B70 H70B 109.5 ?
C70 B70 H70C 109.5 ?
H70A B70 H70C 109.5 ?
H70B B70 H70C 109.5 ?
C80 B80 H80A 109.5 ?
C80 B80 H80B 109.5 ?
H80A B80 H80B 109.5 ?
C80 B80 H80C 109.5 ?
H80A B80 H80C 109.5 ?
H80B B80 H80C 109.5 ?
N80 C80 B80 178.7(7) ?
N60 C60 B60 177.5(6) ?
C60 B60 H60A 109.5 ?
C60 B60 H60B 109.5 ?
H60A B60 H60B 109.5 ?
C60 B60 H60C 109.5 ?
H60A B60 H60C 109.5 ?
H60B B60 H60C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N50 2.064(5) y
Fe1 N60 2.120(5) y
Fe1 N14 2.190(5) y
Fe1 N13 2.201(4) y
Fe1 N12 2.239(4) y
Fe1 N11 2.287(4) y
Fe2 N70 2.053(5) y
Fe2 N80 2.133(5) y
Fe2 N17 2.175(4) y
Fe2 N18 2.201(5) y
Fe2 N16 2.245(5) y
Fe2 N15 2.285(4) y
N12 C11 1.473(7) ?
N12 C12 1.476(6) ?
N12 C22 1.498(7) ?
C3 N15 1.348(7) ?
C3 C2 1.380(7) ?
C3 C31 1.513(7) ?
C2 C1 1.367(7) ?
C2 H2 0.9500 ?
C1 N11 1.348(7) ?
C1 C11 1.513(7) ?
C5 C10 1.391(8) ?
C5 C6 1.394(8) ?
C5 C4 1.478(7) ?
C4 N11 1.340(6) ?
C4 N15 1.351(7) ?
C9 C8 1.359(11) ?
C9 C10 1.377(9) ?
C9 H9 0.9500 ?
C6 C7 1.378(9) ?
C6 H6 0.9500 ?
C10 H10 0.9500 ?
C8 C7 1.392(11) ?
C8 H8 0.9500 ?
C7 H7 0.9500 ?
C11 H11A 0.9900 ?
C11 H11B 0.9900 ?
C12 C14 1.489(8) ?
C12 H12A 0.9900 ?
C12 H12B 0.9900 ?
C14 N13 1.353(7) ?
C14 C15 1.373(8) ?
C16 C17 1.364(8) ?
C16 C15 1.388(8) ?
C16 H16 0.9500 ?
C17 C18 1.381(8) ?
C17 H17 0.9500 ?
C15 H15 0.9500 ?
C18 N13 1.333(7) ?
C18 H18 0.9500 ?
C22 C24 1.518(7) ?
C22 H22A 0.9900 ?
C22 H22B 0.9900 ?
C24 N14 1.353(7) ?
C24 C25 1.389(8) ?
C25 C26 1.378(8) ?
C25 H25 0.9500 ?
C27 C26 1.376(8) ?
C27 C28 1.378(8) ?
C27 H27 0.9500 ?
C26 H26 0.9500 ?
C28 N14 1.346(7) ?
C28 H28 0.9500 ?
C31 N16 1.488(7) ?
C31 H31A 0.9900 ?
C31 H31B 0.9900 ?
C32 N16 1.479(7) ?
C32 C34 1.490(7) ?
C32 H32A 0.9900 ?
C32 H32B 0.9900 ?
C34 N17 1.358(7) ?
C34 C35 1.381(7) ?
C38 N17 1.360(7) ?
C38 C37 1.378(8) ?
C38 H38 0.9500 ?
C36 C37 1.370(8) ?
C36 C35 1.397(8) ?
C36 H36 0.9500 ?
C37 H37 0.9500 ?
C35 H35 0.9500 ?
C42 N16 1.479(7) ?
C42 C44 1.504(8) ?
C42 H42A 0.9900 ?
C42 H42B 0.9900 ?
C44 N18 1.365(7) ?
C44 C45 1.405(8) ?
C47 C46 1.377(9) ?
C47 C48 1.397(8) ?
C47 H47 0.9500 ?
C46 C45 1.378(8) ?
C46 H46 0.9500 ?
C48 N18 1.330(7) ?
C48 H48 0.9500 ?
C45 H45 0.9500 ?
N50 C50 1.150(7) ?
C50 B50 1.580(10) ?
B50 H50A 0.9800 ?
B50 H50B 0.9800 ?
B50 H50C 0.9800 ?
N70 C70 1.136(8) ?
N60 C60 1.156(7) ?
N80 C80 1.136(7) ?
C70 B70 1.575(10) ?
B70 H70A 0.9800 ?
B70 H70B 0.9800 ?
B70 H70C 0.9800 ?
B80 C80 1.566(9) ?
B80 H80A 0.9800 ?
B80 H80B 0.9800 ?
B80 H80C 0.9800 ?
C60 B60 1.576(8) ?
B60 H60A 0.9800 ?
B60 H60B 0.9800 ?
B60 H60C 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
N50 Fe1 N12 C11 -167.8(6)
N60 Fe1 N12 C11 -58.9(3)
N14 Fe1 N12 C11 106.4(3)
N13 Fe1 N12 C11 -156.3(4)
N11 Fe1 N12 C11 25.3(3)
N50 Fe1 N12 C12 -46.4(8)
N60 Fe1 N12 C12 62.5(3)
N14 Fe1 N12 C12 -132.2(3)
N13 Fe1 N12 C12 -34.9(3)
N11 Fe1 N12 C12 146.7(3)
N50 Fe1 N12 C22 71.4(8)
N60 Fe1 N12 C22 -179.7(3)
N14 Fe1 N12 C22 -14.4(3)
N13 Fe1 N12 C22 82.9(3)
N11 Fe1 N12 C22 -95.5(3)
N15 C3 C2 C1 0.7(8)
C31 C3 C2 C1 -177.3(5)
C3 C2 C1 N11 1.4(8)
C3 C2 C1 C11 -177.8(5)
C10 C5 C4 N11 -119.6(6)
C6 C5 C4 N11 59.1(7)
C10 C5 C4 N15 58.7(7)
C6 C5 C4 N15 -122.6(6)
C10 C5 C6 C7 -1.1(9)
C4 C5 C6 C7 -179.8(5)
C8 C9 C10 C5 3.4(10)
C6 C5 C10 C9 -2.0(9)
C4 C5 C10 C9 176.7(6)
C10 C9 C8 C7 -1.7(11)
C5 C6 C7 C8 2.8(10)
C9 C8 C7 C6 -1.5(11)
C12 N12 C11 C1 -158.8(4)
C22 N12 C11 C1 77.8(5)
Fe1 N12 C11 C1 -41.3(5)
N11 C1 C11 N12 38.6(6)
C2 C1 C11 N12 -142.1(5)
C11 N12 C12 C14 163.8(4)
C22 N12 C12 C14 -72.3(5)
Fe1 N12 C12 C14 44.2(5)
N12 C12 C14 N13 -28.8(7)
N12 C12 C14 C15 151.9(5)
C15 C16 C17 C18 -0.3(9)
N13 C14 C15 C16 2.0(9)
C12 C14 C15 C16 -178.7(5)
C17 C16 C15 C14 -0.6(9)
C16 C17 C18 N13 -0.2(8)
C11 N12 C22 C24 -88.7(5)
C12 N12 C22 C24 146.5(4)
Fe1 N12 C22 C24 31.3(5)
N12 C22 C24 N14 -39.2(7)
N12 C22 C24 C25 143.6(5)
N14 C24 C25 C26 -0.2(9)
C22 C24 C25 C26 176.8(5)
C28 C27 C26 C25 3.0(9)
C24 C25 C26 C27 -2.4(9)
C26 C27 C28 N14 -1.1(9)
N15 C3 C31 N16 39.1(7)
C2 C3 C31 N16 -142.8(5)
N16 C32 C34 N17 -35.2(7)
N16 C32 C34 C35 145.9(5)
C35 C36 C37 C38 0.0(9)
N17 C38 C37 C36 -0.2(9)
N17 C34 C35 C36 -0.1(9)
C32 C34 C35 C36 178.8(5)
C37 C36 C35 C34 0.2(9)
N16 C42 C44 N18 -38.8(6)
N16 C42 C44 C45 142.3(5)
C48 C47 C46 C45 0.2(10)
C46 C47 C48 N18 1.1(9)
C47 C46 C45 C44 0.1(9)
N18 C44 C45 C46 -1.7(9)
C42 C44 C45 C46 177.1(5)
C2 C3 N15 C4 -1.2(8)
C31 C3 N15 C4 176.9(5)
C2 C3 N15 Fe2 165.5(4)
C31 C3 N15 Fe2 -16.4(6)
N11 C4 N15 C3 -0.4(8)
C5 C4 N15 C3 -178.6(5)
N11 C4 N15 Fe2 -165.1(4)
C5 C4 N15 Fe2 16.6(7)
N70 Fe2 N15 C3 -179.9(4)
N80 Fe2 N15 C3 86.6(4)
N17 Fe2 N15 C3 -4.2(6)
N18 Fe2 N15 C3 -85.3(4)
N16 Fe2 N15 C3 -5.1(4)
N70 Fe2 N15 C4 -14.5(5)
N80 Fe2 N15 C4 -108.1(4)
N17 Fe2 N15 C4 161.1(4)
N18 Fe2 N15 C4 80.1(4)
N16 Fe2 N15 C4 160.3(5)
C47 C48 N18 C44 -2.6(8)
C47 C48 N18 Fe2 153.0(5)
C45 C44 N18 C48 3.0(8)
C42 C44 N18 C48 -175.9(5)
C45 C44 N18 Fe2 -155.2(4)
C42 C44 N18 Fe2 25.9(5)
N70 Fe2 N18 C48 30.7(5)
N80 Fe2 N18 C48 -110.3(6)
N17 Fe2 N18 C48 123.0(5)
N16 Fe2 N18 C48 -162.8(5)
N15 Fe2 N18 C48 -85.1(5)
N70 Fe2 N18 C44 -172.7(4)
N80 Fe2 N18 C44 46.3(7)
N17 Fe2 N18 C44 -80.3(4)
N16 Fe2 N18 C44 -6.2(3)
N15 Fe2 N18 C44 71.5(4)
C34 C32 N16 C42 -71.6(6)
C34 C32 N16 C31 164.5(5)
C34 C32 N16 Fe2 46.1(5)
C44 C42 N16 C32 145.6(4)
C44 C42 N16 C31 -88.9(5)
C44 C42 N16 Fe2 30.6(5)
C3 C31 N16 C32 -156.8(5)
C3 C31 N16 C42 79.0(5)
C3 C31 N16 Fe2 -40.7(5)
N70 Fe2 N16 C32 -54.1(9)
N80 Fe2 N16 C32 62.9(3)
N17 Fe2 N16 C32 -33.6(3)
N18 Fe2 N16 C32 -132.3(3)
N15 Fe2 N16 C32 146.0(3)
N70 Fe2 N16 C42 64.4(9)
N80 Fe2 N16 C42 -178.6(3)
N17 Fe2 N16 C42 85.0(3)
N18 Fe2 N16 C42 -13.7(3)
N15 Fe2 N16 C42 -95.5(3)
N70 Fe2 N16 C31 -175.3(7)
N80 Fe2 N16 C31 -58.4(3)
N17 Fe2 N16 C31 -154.8(4)
N18 Fe2 N16 C31 106.5(3)
N15 Fe2 N16 C31 24.8(3)
C35 C34 N17 C38 -0.1(8)
C32 C34 N17 C38 -179.0(5)
C35 C34 N17 Fe2 -177.1(4)
C32 C34 N17 Fe2 3.9(6)
C37 C38 N17 C34 0.3(8)
C37 C38 N17 Fe2 176.9(4)
N70 Fe2 N17 C34 -167.6(4)
N80 Fe2 N17 C34 -71.2(4)
N18 Fe2 N17 C34 93.4(4)
N16 Fe2 N17 C34 17.2(4)
N15 Fe2 N17 C34 16.3(6)
N70 Fe2 N17 C38 15.6(5)
N80 Fe2 N17 C38 112.0(5)
N18 Fe2 N17 C38 -83.4(5)
N16 Fe2 N17 C38 -159.6(5)
N15 Fe2 N17 C38 -160.5(4)
N15 C4 N11 C1 2.4(8)
C5 C4 N11 C1 -179.4(5)
N15 C4 N11 Fe1 -164.0(4)
C5 C4 N11 Fe1 14.3(7)
C2 C1 N11 C4 -2.9(8)
C11 C1 N11 C4 176.4(5)
C2 C1 N11 Fe1 165.2(4)
C11 C1 N11 Fe1 -15.6(6)
N50 Fe1 N11 C4 -14.8(5)
N60 Fe1 N11 C4 -106.7(5)
N14 Fe1 N11 C4 79.9(4)
N13 Fe1 N11 C4 158.1(4)
N12 Fe1 N11 C4 161.2(5)
N50 Fe1 N11 C1 178.5(4)
N60 Fe1 N11 C1 86.6(4)
N14 Fe1 N11 C1 -86.8(4)
N13 Fe1 N11 C1 -8.6(6)
N12 Fe1 N11 C1 -5.5(4)
C17 C18 N13 C14 1.6(8)
C17 C18 N13 Fe1 -176.8(4)
C15 C14 N13 C18 -2.4(8)
C12 C14 N13 C18 178.2(5)
C15 C14 N13 Fe1 176.1(4)
C12 C14 N13 Fe1 -3.2(6)
N50 Fe1 N13 C18 17.0(5)
N60 Fe1 N13 C18 111.4(4)
N14 Fe1 N13 C18 -82.7(4)
N12 Fe1 N13 C18 -159.9(5)
N11 Fe1 N13 C18 -156.8(4)
N50 Fe1 N13 C14 -161.4(4)
N60 Fe1 N13 C14 -67.0(4)
N14 Fe1 N13 C14 98.9(4)
N12 Fe1 N13 C14 21.6(4)
N11 Fe1 N13 C14 24.7(6)
C27 C28 N14 C24 -1.4(8)
C27 C28 N14 Fe1 155.5(5)
C25 C24 N14 C28 2.1(8)
C22 C24 N14 C28 -175.1(5)
C25 C24 N14 Fe1 -157.3(4)
C22 C24 N14 Fe1 25.6(6)
N50 Fe1 N14 C28 32.5(5)
N60 Fe1 N14 C28 -108.2(7)
N13 Fe1 N14 C28 122.9(5)
N12 Fe1 N14 C28 -163.3(5)
N11 Fe1 N14 C28 -86.4(5)
N50 Fe1 N14 C24 -170.0(4)
N60 Fe1 N14 C24 49.3(8)
N13 Fe1 N14 C24 -79.5(4)
N12 Fe1 N14 C24 -5.8(4)
N11 Fe1 N14 C24 71.1(4)
N60 Fe1 N50 C50 -23.3(11)
N14 Fe1 N50 C50 168.1(10)
N13 Fe1 N50 C50 74.1(11)
N12 Fe1 N50 C50 85.2(13)
N11 Fe1 N50 C50 -109.5(10)
N80 Fe2 N70 C70 -18.5(16)
N17 Fe2 N70 C70 77.9(16)
N18 Fe2 N70 C70 173.5(15)
N16 Fe2 N70 C70 97.8(17)
N15 Fe2 N70 C70 -104.2(15)
N50 Fe1 N60 C60 -104.6(15)
N14 Fe1 N60 C60 36.7(18)
N13 Fe1 N60 C60 165.1(14)
N12 Fe1 N60 C60 90.2(15)
N11 Fe1 N60 C60 15.2(15)
N70 Fe2 N80 C80 -102(3)
N17 Fe2 N80 C80 166(3)
N18 Fe2 N80 C80 39(3)
N16 Fe2 N80 C80 90(3)
N15 Fe2 N80 C80 14(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168337783
