#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/44/2214473.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2214473
loop_
_publ_author_name
'Butcher, Ray J.'
'Pourian, Mohamad'
'Jasinski, Jerry P.'
_publ_section_title
;
 {1,4-Bis[3-(3-methoxy-2-oxidobenzylideneamino)propyl]piperazine}iron(III)
 tetrafluoridoborate
;
_journal_coeditor_code           ZL2037
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1913
_journal_page_last               m1914
_journal_paper_doi               10.1107/S1600536807028413
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (C26 H34 N4 O4)] B F4'
_chemical_formula_moiety         'C26 H34 Fe N4 O4 + , B F4 -'
_chemical_formula_sum            'C26 H34 B F4 Fe N4 O4'
_chemical_formula_weight         609.23
_chemical_name_systematic
;
{1,4-Bis[3-(3-methoxy-2-oxidobenzylideneamino)propyl]piperazine}iron(III)
tetrafluoridoborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.809(4)
_cell_length_b                   10.801(2)
_cell_length_c                   13.559(3)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.523
_cell_measurement_theta_min      3.135
_cell_volume                     2751.1(10)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ω
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5070
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
via psi-scan (North et al.,  1968)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4843
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0526P)²+0.7519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                2835
_reflns_number_total             4843
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zl2037.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214473
_cod_database_fobs_code          2214473
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.75426(3) 0.23350(6) 0.54586(5) 0.0410(2) Uani d . 1 . .
F F1 0.2266(2) 0.1808(4) 0.7165(3) 0.1343(17) Uani d D 1 A .
F F2 0.2255(7) 0.2224(13) 0.5597(6) 0.155(7) Uani d PD 0.524(17) A 1
F F3 0.2569(9) 0.3678(5) 0.6634(7) 0.163(9) Uani d PD 0.524(17) A 1
F F4 0.3229(4) 0.2095(8) 0.6468(11) 0.140(7) Uani d PD 0.524(17) A 1
F F2A 0.2684(10) 0.2029(8) 0.5647(6) 0.150(10) Uani d PD 0.476(17) A 2
F F3A 0.2095(6) 0.3473(10) 0.6327(11) 0.135(7) Uani d PD 0.476(17) A 2
F F4A 0.3131(6) 0.3034(17) 0.6905(10) 0.286(16) Uani d PD 0.476(17) A 2
O O1A 0.84521(15) 0.1910(3) 0.6005(2) 0.0513(8) Uani d . 1 . .
O O3A 0.98485(17) 0.1991(4) 0.6097(3) 0.0761(11) Uani d . 1 . .
O O1B 0.67485(16) 0.2943(3) 0.6135(2) 0.0519(8) Uani d . 1 . .
O O3B 0.5410(2) 0.2911(5) 0.6538(3) 0.0848(12) Uani d . 1 . .
N N1A 0.72422(19) 0.0531(3) 0.6011(3) 0.0455(9) Uani d . 1 . .
N N2A 0.6808(2) 0.1742(4) 0.4217(3) 0.0530(10) Uani d . 1 . .
N N1B 0.7902(2) 0.4237(4) 0.5574(3) 0.0537(10) Uani d . 1 . .
N N2B 0.8012(2) 0.2548(4) 0.4007(3) 0.0521(10) Uani d . 1 . .
C C1A 0.8439(2) -0.0262(4) 0.6336(3) 0.0472(11) Uani d . 1 . .
C C2A 0.8795(2) 0.0860(4) 0.6198(3) 0.0468(11) Uani d . 1 . .
C C3A 0.9550(3) 0.0874(5) 0.6274(4) 0.0581(13) Uani d . 1 . .
C C31A 1.0605(3) 0.2023(6) 0.6043(5) 0.094(2) Uani d . 1 . .
H H31D 1.0756 0.2857 0.5929 0.141 Uiso calc R 1 . .
H H31E 1.0744 0.1503 0.5511 0.141 Uiso calc R 1 . .
H H31F 1.0824 0.1728 0.6654 0.141 Uiso calc R 1 . .
C C4A 0.9916(3) -0.0192(6) 0.6512(4) 0.0750(17) Uani d . 1 . .
H H4AA 1.0410 -0.0182 0.6564 0.090 Uiso calc R 1 . .
C C5A 0.9553(3) -0.1283(6) 0.6675(5) 0.088(2) Uani d . 1 . .
H H5AA 0.9807 -0.1996 0.6846 0.105 Uiso calc R 1 . .
C C6A 0.8842(3) -0.1322(5) 0.6591(4) 0.0735(16) Uani d . 1 . .
H H6AA 0.8610 -0.2065 0.6703 0.088 Uiso calc R 1 . .
C C7A 0.7680(2) -0.0325(4) 0.6278(3) 0.0491(12) Uani d . 1 . .
H H7AA 0.7481 -0.1076 0.6455 0.059 Uiso calc R 1 . .
C C8A 0.6483(3) 0.0259(5) 0.6075(4) 0.0596(14) Uani d . 1 . .
H H8AA 0.6262 0.0919 0.6437 0.071 Uiso calc R 1 . .
H H8AB 0.6430 -0.0503 0.6443 0.071 Uiso calc R 1 . .
C C9A 0.6100(3) 0.0128(5) 0.5074(4) 0.0708(16) Uani d . 1 . .
H H9AA 0.6322 -0.0536 0.4719 0.085 Uiso calc R 1 . .
H H9AB 0.5611 -0.0115 0.5170 0.085 Uiso calc R 1 . .
C C10A 0.6092(3) 0.1273(5) 0.4442(4) 0.0702(16) Uani d . 1 . .
H H10A 0.5828 0.1097 0.3825 0.084 Uiso calc R 1 . .
H H10B 0.5840 0.1922 0.4775 0.084 Uiso calc R 1 . .
C C11A 0.6751(3) 0.2905(5) 0.3651(4) 0.0645(15) Uani d . 1 . .
H H11A 0.6540 0.3545 0.4043 0.077 Uiso calc R 1 . .
H H11B 0.6451 0.2784 0.3055 0.077 Uiso calc R 1 . .
C C12A 0.7203(3) 0.0841(5) 0.3636(4) 0.0644(15) Uani d . 1 . .
H H12A 0.7001 0.0804 0.2964 0.077 Uiso calc R 1 . .
H H12B 0.7174 0.0022 0.3926 0.077 Uiso calc R 1 . .
C C1B 0.6745(3) 0.5121(5) 0.5857(4) 0.0578(14) Uani d . 1 . .
C C2B 0.6411(3) 0.4020(5) 0.6086(3) 0.0515(12) Uani d . 1 . .
C C3B 0.5686(3) 0.4036(6) 0.6302(4) 0.0667(15) Uani d . 1 . .
C C31B 0.4673(3) 0.2838(8) 0.6710(5) 0.110(3) Uani d . 1 . .
H H31A 0.4540 0.1987 0.6786 0.166 Uiso calc R 1 . .
H H31B 0.4403 0.3192 0.6160 0.166 Uiso calc R 1 . .
H H31C 0.4578 0.3287 0.7301 0.166 Uiso calc R 1 . .
C C4B 0.5312(4) 0.5146(7) 0.6261(4) 0.089(2) Uani d . 1 . .
H H4BA 0.4832 0.5158 0.6398 0.107 Uiso calc R 1 . .
C C5B 0.5649(4) 0.6229(7) 0.6019(5) 0.096(2) Uani d . 1 . .
H H5BA 0.5392 0.6965 0.5982 0.115 Uiso calc R 1 . .
C C6B 0.6355(4) 0.6234(6) 0.5835(4) 0.0801(18) Uani d . 1 . .
H H6BA 0.6579 0.6976 0.5693 0.096 Uiso calc R 1 . .
C C7B 0.7493(3) 0.5168(5) 0.5694(4) 0.0623(15) Uani d . 1 . .
H H7BA 0.7700 0.5949 0.5674 0.075 Uiso calc R 1 . .
C C8B 0.8657(3) 0.4485(5) 0.5431(5) 0.0720(16) Uani d . 1 . .
H H8BA 0.8944 0.3938 0.5855 0.086 Uiso calc R 1 . .
H H8BB 0.8765 0.5329 0.5630 0.086 Uiso calc R 1 . .
C C9B 0.8860(3) 0.4308(5) 0.4384(5) 0.0782(17) Uani d . 1 . .
H H9BA 0.9359 0.4522 0.4343 0.094 Uiso calc R 1 . .
H H9BB 0.8587 0.4884 0.3967 0.094 Uiso calc R 1 . .
C C10B 0.8747(3) 0.3013(5) 0.3972(4) 0.0702(16) Uani d . 1 . .
H H10C 0.8883 0.3005 0.3291 0.084 Uiso calc R 1 . .
H H10D 0.9062 0.2449 0.4340 0.084 Uiso calc R 1 . .
C C11B 0.7971(3) 0.1263(5) 0.3642(4) 0.0606(14) Uani d . 1 . .
H H11C 0.8266 0.0729 0.4068 0.073 Uiso calc R 1 . .
H H11D 0.8142 0.1220 0.2980 0.073 Uiso calc R 1 . .
C C12B 0.7496(3) 0.3288(5) 0.3385(4) 0.0646(15) Uani d . 1 . .
H H12C 0.7562 0.3131 0.2691 0.078 Uiso calc R 1 . .
H H12D 0.7568 0.4165 0.3510 0.078 Uiso calc R 1 . .
B B 0.2557(3) 0.2526(5) 0.6480(4) 0.0686(17) Uani d D 1 . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O1A Fe O1B 127.67(14) y
O1A Fe N1B 85.93(14) y
O1B Fe N1B 83.57(14) y
O1A Fe N1A 83.83(13) y
O1B Fe N1A 85.37(14) y
N1B Fe N1A 155.69(14) y
O1A Fe N2B 88.88(14) y
O1B Fe N2B 138.58(13) y
N1B Fe N2B 80.13(15) y
N1A Fe N2B 121.53(14) y
O1A Fe N2A 138.21(14) y
O1B Fe N2A 89.52(14) y
N1B Fe N2A 120.61(15) y
N1A Fe N2A 80.78(14) y
N2B Fe N2A 67.37(15) y
C2A O1A Fe 135.2(3) ?
C3A O3A C31A 116.8(4) ?
C2B O1B Fe 131.5(3) ?
C3B O3B C31B 118.3(5) ?
C7A N1A C8A 117.0(4) ?
C7A N1A Fe 124.9(3) ?
C8A N1A Fe 118.1(3) ?
C11A N2A C12A 108.0(4) ?
C11A N2A C10A 110.8(4) ?
C12A N2A C10A 111.8(4) ?
C11A N2A Fe 100.1(3) ?
C12A N2A Fe 106.5(3) ?
C10A N2A Fe 118.6(3) ?
C7B N1B C8B 117.8(4) ?
C7B N1B Fe 124.4(4) ?
C8B N1B Fe 117.6(3) ?
C11B N2B C10B 110.1(4) ?
C11B N2B C12B 107.1(4) ?
C10B N2B C12B 112.6(4) ?
C11B N2B Fe 100.6(3) ?
C10B N2B Fe 118.8(3) ?
C12B N2B Fe 106.5(3) ?
C2A C1A C6A 118.7(4) ?
C2A C1A C7A 121.2(4) ?
C6A C1A C7A 120.0(5) ?
O1A C2A C1A 122.3(4) ?
O1A C2A C3A 118.8(4) ?
C1A C2A C3A 118.9(4) ?
O3A C3A C4A 125.6(5) ?
O3A C3A C2A 114.6(4) ?
C4A C3A C2A 119.8(5) ?
O3A C31A H31D 109.5 ?
O3A C31A H31E 109.5 ?
H31D C31A H31E 109.5 ?
O3A C31A H31F 109.5 ?
H31D C31A H31F 109.5 ?
H31E C31A H31F 109.5 ?
C3A C4A C5A 120.5(5) ?
C3A C4A H4AA 119.8 ?
C5A C4A H4AA 119.8 ?
C6A C5A C4A 120.8(5) ?
C6A C5A H5AA 119.6 ?
C4A C5A H5AA 119.6 ?
C5A C6A C1A 121.3(6) ?
C5A C6A H6AA 119.3 ?
C1A C6A H6AA 119.3 ?
N1A C7A C1A 127.5(4) ?
N1A C7A H7AA 116.2 ?
C1A C7A H7AA 116.2 ?
N1A C8A C9A 112.8(4) ?
N1A C8A H8AA 109.0 ?
C9A C8A H8AA 109.0 ?
N1A C8A H8AB 109.0 ?
C9A C8A H8AB 109.0 ?
H8AA C8A H8AB 107.8 ?
C10A C9A C8A 115.1(4) ?
C10A C9A H9AA 108.5 ?
C8A C9A H9AA 108.5 ?
C10A C9A H9AB 108.5 ?
C8A C9A H9AB 108.5 ?
H9AA C9A H9AB 107.5 ?
N2A C10A C9A 114.5(4) ?
N2A C10A H10A 108.6 ?
C9A C10A H10A 108.6 ?
N2A C10A H10B 108.6 ?
C9A C10A H10B 108.6 ?
H10A C10A H10B 107.6 ?
N2A C11A C12B 108.1(4) ?
N2A C11A H11A 110.1 ?
C12B C11A H11A 110.1 ?
N2A C11A H11B 110.1 ?
C12B C11A H11B 110.1 ?
H11A C11A H11B 108.4 ?
N2A C12A C11B 107.7(4) ?
N2A C12A H12A 110.2 ?
C11B C12A H12A 110.2 ?
N2A C12A H12B 110.2 ?
C11B C12A H12B 110.2 ?
H12A C12A H12B 108.5 ?
C2B C1B C6B 119.7(6) ?
C2B C1B C7B 121.5(4) ?
C6B C1B C7B 118.7(5) ?
O1B C2B C1B 122.9(5) ?
O1B C2B C3B 117.8(5) ?
C1B C2B C3B 119.3(5) ?
O3B C3B C4B 125.4(6) ?
O3B C3B C2B 114.9(5) ?
C4B C3B C2B 119.7(6) ?
O3B C31B H31A 109.5 ?
O3B C31B H31B 109.5 ?
H31A C31B H31B 109.5 ?
O3B C31B H31C 109.5 ?
H31A C31B H31C 109.5 ?
H31B C31B H31C 109.5 ?
C5B C4B C3B 120.2(6) ?
C5B C4B H4BA 119.9 ?
C3B C4B H4BA 119.9 ?
C6B C5B C4B 120.8(6) ?
C6B C5B H5BA 119.6 ?
C4B C5B H5BA 119.6 ?
C5B C6B C1B 120.3(6) ?
C5B C6B H6BA 119.9 ?
C1B C6B H6BA 119.9 ?
N1B C7B C1B 126.3(5) ?
N1B C7B H7BA 116.9 ?
C1B C7B H7BA 116.9 ?
N1B C8B C9B 113.4(5) ?
N1B C8B H8BA 108.9 ?
C9B C8B H8BA 108.9 ?
N1B C8B H8BB 108.9 ?
C9B C8B H8BB 108.9 ?
H8BA C8B H8BB 107.7 ?
C8B C9B C10B 115.3(5) ?
C8B C9B H9BA 108.5 ?
C10B C9B H9BA 108.5 ?
C8B C9B H9BB 108.5 ?
C10B C9B H9BB 108.5 ?
H9BA C9B H9BB 107.5 ?
N2B C10B C9B 114.6(4) ?
N2B C10B H10C 108.6 ?
C9B C10B H10C 108.6 ?
N2B C10B H10D 108.6 ?
C9B C10B H10D 108.6 ?
H10C C10B H10D 107.6 ?
N2B C11B C12A 108.6(4) ?
N2B C11B H11C 110.0 ?
C12A C11B H11C 110.0 ?
N2B C11B H11D 110.0 ?
C12A C11B H11D 110.0 ?
H11C C11B H11D 108.3 ?
N2B C12B C11A 107.6(4) ?
N2B C12B H12C 110.2 ?
C11A C12B H12C 110.2 ?
N2B C12B H12D 110.2 ?
C11A C12B H12D 110.2 ?
H12C C12B H12D 108.5 ?
F2A B F4A 111.9(8) ?
F3 B F2 113.1(7) ?
F3 B F1 117.3(6) ?
F2A B F1 117.8(6) ?
F4A B F1 106.9(7) ?
F2 B F1 107.9(6) ?
F3 B F4 109.4(7) ?
F2 B F4 105.1(7) ?
F1 B F4 102.9(6) ?
F2A B F3A 109.1(7) ?
F4A B F3A 105.0(7) ?
F1 B F3A 105.2(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe O1A 1.887(3) y
Fe O1B 1.908(3) y
Fe N1B 2.166(4) y
Fe N1A 2.172(4) y
Fe N2B 2.209(4) y
Fe N2A 2.218(4) y
F1 B 1.347(6) ?
F2 B 1.339(8) ?
F3 B 1.261(7) ?
F4 B 1.349(7) ?
F2A B 1.284(7) ?
F3A B 1.351(8) ?
F4A B 1.317(8) ?
O1A C2A 1.324(5) ?
O3A C3A 1.357(6) ?
O3A C31A 1.429(6) ?
O1B C2B 1.325(5) ?
O3B C3B 1.365(7) ?
O3B C31B 1.420(6) ?
N1A C7A 1.278(5) ?
N1A C8A 1.466(5) ?
N2A C11A 1.474(6) ?
N2A C12A 1.476(6) ?
N2A C10A 1.484(6) ?
N1B C7B 1.281(6) ?
N1B C8B 1.467(6) ?
N2B C11B 1.474(6) ?
N2B C10B 1.475(6) ?
N2B C12B 1.486(6) ?
C1A C2A 1.402(6) ?
C1A C6A 1.408(7) ?
C1A C7A 1.428(6) ?
C2A C3A 1.419(6) ?
C3A C4A 1.370(7) ?
C31A H31D 0.9600 ?
C31A H31E 0.9600 ?
C31A H31F 0.9600 ?
C4A C5A 1.384(8) ?
C4A H4AA 0.9300 ?
C5A C6A 1.337(7) ?
C5A H5AA 0.9300 ?
C6A H6AA 0.9300 ?
C7A H7AA 0.9300 ?
C8A C9A 1.511(7) ?
C8A H8AA 0.9700 ?
C8A H8AB 0.9700 ?
C9A C10A 1.504(7) ?
C9A H9AA 0.9700 ?
C9A H9AB 0.9700 ?
C10A H10A 0.9700 ?
C10A H10B 0.9700 ?
C11A C12B 1.522(7) ?
C11A H11A 0.9700 ?
C11A H11B 0.9700 ?
C12A C11B 1.514(7) ?
C12A H12A 0.9700 ?
C12A H12B 0.9700 ?
C1B C2B 1.388(7) ?
C1B C6B 1.408(7) ?
C1B C7B 1.435(7) ?
C2B C3B 1.409(7) ?
C3B C4B 1.390(8) ?
C31B H31A 0.9600 ?
C31B H31B 0.9600 ?
C31B H31C 0.9600 ?
C4B C5B 1.378(10) ?
C4B H4BA 0.9300 ?
C5B C6B 1.363(9) ?
C5B H5BA 0.9300 ?
C6B H6BA 0.9300 ?
C7B H7BA 0.9300 ?
C8B C9B 1.501(8) ?
C8B H8BA 0.9700 ?
C8B H8BB 0.9700 ?
C9B C10B 1.517(8) ?
C9B H9BA 0.9700 ?
C9B H9BB 0.9700 ?
C10B H10C 0.9700 ?
C10B H10D 0.9700 ?
C11B H11C 0.9700 ?
C11B H11D 0.9700 ?
C12B H12C 0.9700 ?
C12B H12D 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C9A H9AA F4 3_656 0.97 2.51 3.464(14) 169.5
C9A H9AA F2A 3_656 0.97 2.54 3.442(14) 155.1
C12A H12B F4 3_656 0.97 2.46 3.275(11) 141.4
C12A H12B F2A 3_656 0.97 2.30 3.252(10) 166.1
C12B H12D F3 3_666 0.97 2.35 3.279(8) 159.9
C9B H9BB F3A 3_666 0.97 2.21 3.119(9) 154.7
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
O1B Fe O1A C2A 105.8(4)
N1B Fe O1A C2A -175.6(4)
N1A Fe O1A C2A 26.5(4)
N2B Fe O1A C2A -95.4(4)
N2A Fe O1A C2A -42.2(5)
O1A Fe O1B C2B 115.0(4)
N1B Fe O1B C2B 35.3(4)
N1A Fe O1B C2B -166.4(4)
N2B Fe O1B C2B -31.9(5)
N2A Fe O1B C2B -85.6(4)
O1A Fe N1A C7A -16.0(4)
O1B Fe N1A C7A -144.7(4)
N1B Fe N1A C7A -81.6(5)
N2B Fe N1A C7A 68.9(4)
N2A Fe N1A C7A 125.0(4)
O1A Fe N1A C8A 164.8(3)
O1B Fe N1A C8A 36.1(3)
N1B Fe N1A C8A 99.2(5)
N2B Fe N1A C8A -110.3(3)
N2A Fe N1A C8A -54.2(3)
O1A Fe N2A C11A -119.4(3)
O1B Fe N2A C11A 85.3(3)
N1B Fe N2A C11A 3.1(3)
N1A Fe N2A C11A 170.7(3)
N2B Fe N2A C11A -59.3(3)
O1A Fe N2A C12A -7.0(4)
O1B Fe N2A C12A -162.3(3)
N1B Fe N2A C12A 115.5(3)
N1A Fe N2A C12A -76.9(3)
N2B Fe N2A C12A 53.1(3)
O1A Fe N2A C10A 120.0(3)
O1B Fe N2A C10A -35.2(3)
N1B Fe N2A C10A -117.4(3)
N1A Fe N2A C10A 50.2(3)
N2B Fe N2A C10A -179.8(4)
O1A Fe N1B C7B -151.1(4)
O1B Fe N1B C7B -22.4(4)
N1A Fe N1B C7B -85.9(5)
N2B Fe N1B C7B 119.4(4)
N2A Fe N1B C7B 63.2(4)
O1A Fe N1B C8B 33.7(4)
O1B Fe N1B C8B 162.4(4)
N1A Fe N1B C8B 98.9(5)
N2B Fe N1B C8B -55.8(4)
N2A Fe N1B C8B -112.0(4)
O1A Fe N2B C11B 86.3(3)
O1B Fe N2B C11B -119.3(3)
N1B Fe N2B C11B 172.4(3)
N1A Fe N2B C11B 4.3(3)
N2A Fe N2B C11B -58.4(3)
O1A Fe N2B C10B -33.8(3)
O1B Fe N2B C10B 120.6(3)
N1B Fe N2B C10B 52.3(3)
N1A Fe N2B C10B -115.8(3)
N2A Fe N2B C10B -178.5(4)
O1A Fe N2B C12B -162.1(3)
O1B Fe N2B C12B -7.7(4)
N1B Fe N2B C12B -76.0(3)
N1A Fe N2B C12B 115.9(3)
N2A Fe N2B C12B 53.2(3)
Fe O1A C2A C1A -23.4(7)
Fe O1A C2A C3A 157.1(3)
C6A C1A C2A O1A -176.6(4)
C7A C1A C2A O1A -0.2(7)
C6A C1A C2A C3A 2.9(7)
C7A C1A C2A C3A 179.4(4)
C31A O3A C3A C4A 7.7(8)
C31A O3A C3A C2A -172.5(5)
O1A C2A C3A O3A -2.5(7)
C1A C2A C3A O3A 178.0(4)
O1A C2A C3A C4A 177.4(5)
C1A C2A C3A C4A -2.2(7)
O3A C3A C4A C5A -179.9(5)
C2A C3A C4A C5A 0.2(9)
C3A C4A C5A C6A 0.9(10)
C4A C5A C6A C1A -0.1(10)
C2A C1A C6A C5A -1.8(8)
C7A C1A C6A C5A -178.3(5)
C8A N1A C7A C1A -176.2(5)
Fe N1A C7A C1A 4.6(7)
C2A C1A C7A N1A 7.4(8)
C6A C1A C7A N1A -176.2(5)
C7A N1A C8A C9A -110.1(5)
Fe N1A C8A C9A 69.2(5)
N1A C8A C9A C10A -62.7(6)
C11A N2A C10A C9A -176.4(4)
C12A N2A C10A C9A 63.1(6)
Fe N2A C10A C9A -61.5(5)
C8A C9A C10A N2A 59.4(7)
C12A N2A C11A C12B -53.5(5)
C10A N2A C11A C12B -176.2(4)
Fe N2A C11A C12B 57.7(4)
C11A N2A C12A C11B 70.4(5)
C10A N2A C12A C11B -167.5(4)
Fe N2A C12A C11B -36.4(4)
Fe O1B C2B C1B -29.8(6)
Fe O1B C2B C3B 151.8(3)
C6B C1B C2B O1B -179.0(4)
C7B C1B C2B O1B -2.5(7)
C6B C1B C2B C3B -0.6(7)
C7B C1B C2B C3B 175.9(5)
C31B O3B C3B C4B 3.4(8)
C31B O3B C3B C2B -176.5(5)
O1B C2B C3B O3B -0.2(7)
C1B C2B C3B O3B -178.7(4)
O1B C2B C3B C4B 179.9(4)
C1B C2B C3B C4B 1.4(7)
O3B C3B C4B C5B 179.6(6)
C2B C3B C4B C5B -0.6(9)
C3B C4B C5B C6B -1.2(10)
C4B C5B C6B C1B 2.1(10)
C2B C1B C6B C5B -1.2(8)
C7B C1B C6B C5B -177.8(5)
C8B N1B C7B C1B -179.2(5)
Fe N1B C7B C1B 5.7(7)
C2B C1B C7B N1B 12.4(8)
C6B C1B C7B N1B -171.1(5)
C7B N1B C8B C9B -105.6(5)
Fe N1B C8B C9B 69.9(5)
N1B C8B C9B C10B -60.6(7)
C11B N2B C10B C9B -176.9(4)
C12B N2B C10B C9B 63.6(6)
Fe N2B C10B C9B -61.7(5)
C8B C9B C10B N2B 56.9(7)
C10B N2B C11B C12A -177.0(4)
C12B N2B C11B C12A -54.2(5)
Fe N2B C11B C12A 56.9(4)
N2A C12A C11B N2B -13.5(5)
C11B N2B C12B C11A 70.9(5)
C10B N2B C12B C11A -168.0(4)
Fe N2B C12B C11A -36.1(5)
N2A C11A C12B N2B -14.6(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168309235
