#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/53/2215327.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_2215327
loop_
_publ_author_name
'Zhang, Fan'
'Lerner, Hans-Wolfram'
'Bolte, Michael'
_publ_section_title
;Bis(μ-{(1,3-phenylene)[tert-butyl(pyrazol-1-yl)borato][tert-butyl(dipyrazol-1-yl)borato]})dihydroxydiiron(II)
 tetrahydrofuran disolvate
;
_journal_coeditor_code           AT2388
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2505
_journal_page_last               m2505
_journal_paper_doi               10.1107/S1600536807043346
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe2 (C23 H32 B2 N6 O)2], 2C4 H8 O'
_chemical_formula_moiety         'C46 H64 B4 Fe2 N12 O2, 2(C4 H8 O)'
_chemical_formula_sum            'C54 H80 B4 Fe2 N12 O4'
_chemical_formula_weight         1116.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.619(12)
_cell_angle_beta                 63.139(12)
_cell_angle_gamma                66.862(13)
_cell_formula_units_Z            1
_cell_length_a                   11.645(2)
_cell_length_b                   12.363(2)
_cell_length_c                   12.507(2)
_cell_measurement_reflns_used    10281
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      3.4
_cell_volume                     1456.1(5)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'STOE IPDS II two-circle diffractometer'
_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  0.0788
_diffrn_reflns_av_sigmaI/netI    0.1071
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12022
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         3.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.9317
_exptl_absorpt_correction_T_min  0.8431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5438
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0841P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                3411
_reflns_number_total             5438
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2388.cif
_cod_data_source_block           I
_cod_database_code               2215327
_cod_database_fobs_code          2215327
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Fe Fe1 0.67506(6) 0.23657(5) 0.43545(5) 0.03806(19) Uani d . 1
B B1 0.6272(4) 0.6466(4) 0.4266(4) 0.0347(9) Uani d . 1
C C1 0.7258(4) 0.6458(4) 0.4873(4) 0.0446(10) Uani d . 1
C C16 0.6609(5) 0.7524(5) 0.5551(5) 0.0614(13) Uani d . 1
H H16A 0.6451 0.8269 0.4982 0.092 Uiso calc R 1
H H16B 0.7215 0.7525 0.5898 0.092 Uiso calc R 1
H H16C 0.5750 0.7458 0.6206 0.092 Uiso calc R 1
C C17 0.8641(5) 0.6558(4) 0.3918(5) 0.0584(12) Uani d . 1
H H17A 0.8517 0.7278 0.3311 0.088 Uiso calc R 1
H H17B 0.9115 0.5854 0.3517 0.088 Uiso calc R 1
H H17C 0.9172 0.6606 0.4316 0.088 Uiso calc R 1
C C18 0.7467(5) 0.5330(4) 0.5815(4) 0.0534(11) Uani d . 1
H H18A 0.7884 0.4625 0.5421 0.080 Uiso calc R 1
H H18B 0.6594 0.5289 0.6461 0.080 Uiso calc R 1
H H18C 0.8055 0.5354 0.6167 0.080 Uiso calc R 1
O O1 0.4944(3) 0.6315(2) 0.5255(3) 0.0378(6) Uani d . 1
H H1 0.486(5) 0.577(4) 0.568(4) 0.045 Uiso d . 1
B B2 0.9482(4) 0.2460(4) 0.2463(4) 0.0372(10) Uani d . 1
C C2 1.0880(4) 0.2689(4) 0.1373(4) 0.0451(10) Uani d . 1
C C26 1.2155(4) 0.1607(4) 0.1204(5) 0.0588(12) Uani d . 1
H H26A 1.2004 0.0955 0.1050 0.088 Uiso calc R 1
H H26B 1.2358 0.1346 0.1942 0.088 Uiso calc R 1
H H26C 1.2916 0.1833 0.0512 0.088 Uiso calc R 1
C C27 1.0681(5) 0.3157(4) 0.0148(4) 0.0559(12) Uani d . 1
H H27A 1.0500 0.2550 -0.0051 0.084 Uiso calc R 1
H H27B 1.1498 0.3333 -0.0495 0.084 Uiso calc R 1
H H27C 0.9917 0.3886 0.0213 0.084 Uiso calc R 1
C C28 1.1163(5) 0.3695(4) 0.1599(5) 0.0547(11) Uani d . 1
H H28A 1.0363 0.4394 0.1716 0.082 Uiso calc R 1
H H28B 1.1924 0.3909 0.0898 0.082 Uiso calc R 1
H H28C 1.1382 0.3423 0.2329 0.082 Uiso calc R 1
N N11 0.8418(3) 0.1957(3) 0.4743(3) 0.0384(7) Uani d . 1
N N12 0.9571(3) 0.2016(3) 0.3765(3) 0.0363(7) Uani d . 1
C C13 1.0580(4) 0.1641(4) 0.4176(4) 0.0451(10) Uani d . 1
H H13 1.1492 0.1607 0.3676 0.054 Uiso calc R 1
C C14 1.0105(5) 0.1319(4) 0.5403(4) 0.0510(11) Uani d . 1
H H14 1.0597 0.1020 0.5921 0.061 Uiso calc R 1
C C15 0.8726(5) 0.1526(4) 0.5735(4) 0.0472(10) Uani d . 1
H H15 0.8104 0.1384 0.6542 0.057 Uiso calc R 1
N N21 0.7824(3) 0.1335(3) 0.3015(3) 0.0377(7) Uani d . 1
N N22 0.9084(3) 0.1441(3) 0.2278(3) 0.0374(7) Uani d . 1
C C23 0.9705(5) 0.0626(4) 0.1544(4) 0.0466(10) Uani d . 1
H H23 1.0594 0.0507 0.0946 0.056 Uiso calc R 1
C C24 0.8853(5) -0.0011(4) 0.1795(4) 0.0496(11) Uani d . 1
H H24 0.9026 -0.0642 0.1413 0.060 Uiso calc R 1
C C25 0.7695(5) 0.0458(4) 0.2716(4) 0.0456(10) Uani d . 1
H H25 0.6915 0.0195 0.3086 0.055 Uiso calc R 1
N N31 0.5511(3) 0.1507(3) 0.5870(3) 0.0409(8) Uani d . 1
N N32 0.4261(3) 0.2227(3) 0.6412(3) 0.0357(7) Uani d . 1
C C33 0.3659(5) 0.1651(4) 0.7500(4) 0.0456(10) Uani d . 1
H H33 0.2777 0.1966 0.8057 0.055 Uiso calc R 1
C C34 0.4508(5) 0.0533(4) 0.7695(4) 0.0548(11) Uani d . 1
H H34 0.4346 -0.0074 0.8388 0.066 Uiso calc R 1
C C35 0.5645(5) 0.0494(4) 0.6655(4) 0.0512(11) Uani d . 1
H H35 0.6431 -0.0174 0.6513 0.061 Uiso calc R 1
C C41 0.8185(4) 0.3640(3) 0.2563(3) 0.0344(8) Uani d . 1
C C42 0.7845(4) 0.4487(3) 0.3267(3) 0.0337(8) Uani d . 1
H H42 0.8367 0.4323 0.3735 0.040 Uiso calc R 1
C C43 0.6796(3) 0.5553(3) 0.3330(3) 0.0328(8) Uani d . 1
C C44 0.6057(4) 0.5772(3) 0.2612(4) 0.0368(8) Uani d . 1
H H44 0.5330 0.6484 0.2627 0.044 Uiso calc R 1
C C45 0.6361(4) 0.4975(4) 0.1885(4) 0.0394(9) Uani d . 1
H H45 0.5851 0.5151 0.1403 0.047 Uiso calc R 1
C C46 0.7406(4) 0.3923(4) 0.1858(3) 0.0382(9) Uani d . 1
H H46 0.7602 0.3383 0.1358 0.046 Uiso calc R 1
O O51 0.2229(15) 0.7421(11) 0.1334(15) 0.305(8) Uani d . 1
C C52 0.2894(18) 0.8316(14) 0.0926(15) 0.203(7) Uani d D 1
H H52A 0.2883 0.8553 0.1617 0.244 Uiso calc R 1
H H52B 0.2481 0.9031 0.0436 0.244 Uiso calc R 1
C C53 0.4281(17) 0.7680(13) 0.0174(15) 0.332(19) Uani d D 1
H H53A 0.4875 0.7364 0.0641 0.399 Uiso calc R 1
H H53B 0.4665 0.8225 -0.0566 0.399 Uiso calc R 1
C C54 0.4151(11) 0.6687(18) -0.0155(10) 0.273(14) Uani d D 1
H H54A 0.3975 0.6960 -0.0915 0.327 Uiso calc R 1
H H54B 0.4991 0.6011 -0.0277 0.327 Uiso calc R 1
C C55 0.3015(14) 0.6316(10) 0.0861(10) 0.158(5) Uani d D 1
H H55A 0.3315 0.5668 0.1471 0.189 Uiso calc R 1
H H55B 0.2511 0.6059 0.0576 0.189 Uiso calc R 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'
Fe Fe 0.3463 0.8444 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Fe1 N11 2_666 . 130.37(12)
O1 Fe1 N21 2_666 . 135.07(12)
N11 Fe1 N21 . . 91.19(13)
O1 Fe1 N31 2_666 . 79.47(12)
N11 Fe1 N31 . . 103.53(13)
N21 Fe1 N31 . . 110.22(13)
O1 B1 N32 . 2_666 99.5(3)
O1 B1 C43 . . 107.7(3)
N32 B1 C43 2_666 . 106.7(3)
O1 B1 C1 . . 110.0(3)
N32 B1 C1 2_666 . 110.4(3)
C43 B1 C1 . . 120.5(3)
C18 C1 C17 . . 108.9(4)
C18 C1 C16 . . 106.6(4)
C17 C1 C16 . . 107.4(4)
C18 C1 B1 . . 111.4(4)
C17 C1 B1 . . 112.4(4)
C16 C1 B1 . . 109.9(3)
C1 C16 H16A . . 109.5
C1 C16 H16B . . 109.5
H16A C16 H16B . . 109.5
C1 C16 H16C . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
C1 C17 H17A . . 109.5
C1 C17 H17B . . 109.5
H17A C17 H17B . . 109.5
C1 C17 H17C . . 109.5
H17A C17 H17C . . 109.5
H17B C17 H17C . . 109.5
C1 C18 H18A . . 109.5
C1 C18 H18B . . 109.5
H18A C18 H18B . . 109.5
C1 C18 H18C . . 109.5
H18A C18 H18C . . 109.5
H18B C18 H18C . . 109.5
B1 O1 Fe1 . 2_666 123.8(2)
B1 O1 H1 . . 125(4)
Fe1 O1 H1 2_666 . 111(4)
N12 B2 N22 . . 104.7(3)
N12 B2 C41 . . 106.8(3)
N22 B2 C41 . . 105.7(3)
N12 B2 C2 . . 113.3(3)
N22 B2 C2 . . 112.6(3)
C41 B2 C2 . . 113.0(3)
C28 C2 C26 . . 107.9(4)
C28 C2 C27 . . 105.5(4)
C26 C2 C27 . . 107.9(4)
C28 C2 B2 . . 109.2(3)
C26 C2 B2 . . 116.3(4)
C27 C2 B2 . . 109.5(4)
C2 C26 H26A . . 109.5
C2 C26 H26B . . 109.5
H26A C26 H26B . . 109.5
C2 C26 H26C . . 109.5
H26A C26 H26C . . 109.5
H26B C26 H26C . . 109.5
C2 C27 H27A . . 109.5
C2 C27 H27B . . 109.5
H27A C27 H27B . . 109.5
C2 C27 H27C . . 109.5
H27A C27 H27C . . 109.5
H27B C27 H27C . . 109.5
C2 C28 H28A . . 109.5
C2 C28 H28B . . 109.5
H28A C28 H28B . . 109.5
C2 C28 H28C . . 109.5
H28A C28 H28C . . 109.5
H28B C28 H28C . . 109.5
C15 N11 N12 . . 107.8(3)
C15 N11 Fe1 . . 136.3(3)
N12 N11 Fe1 . . 115.5(2)
C13 N12 N11 . . 107.7(3)
C13 N12 B2 . . 134.6(3)
N11 N12 B2 . . 117.7(3)
N12 C13 C14 . . 110.4(4)
N12 C13 H13 . . 124.8
C14 C13 H13 . . 124.8
C13 C14 C15 . . 104.4(4)
C13 C14 H14 . . 127.8
C15 C14 H14 . . 127.8
N11 C15 C14 . . 109.6(4)
N11 C15 H15 . . 125.2
C14 C15 H15 . . 125.2
C25 N21 N22 . . 107.1(3)
C25 N21 Fe1 . . 136.8(3)
N22 N21 Fe1 . . 115.6(2)
C23 N22 N21 . . 108.3(3)
C23 N22 B2 . . 135.1(4)
N21 N22 B2 . . 116.6(3)
N22 C23 C24 . . 109.1(4)
N22 C23 H23 . . 125.5
C24 C23 H23 . . 125.5
C23 C24 C25 . . 105.3(4)
C23 C24 H24 . . 127.3
C25 C24 H24 . . 127.3
N21 C25 C24 . . 110.2(4)
N21 C25 H25 . . 124.9
C24 C25 H25 . . 124.9
C35 N31 N32 . . 105.9(3)
C35 N31 Fe1 . . 137.6(3)
N32 N31 Fe1 . . 114.5(2)
C33 N32 N31 . . 109.1(3)
C33 N32 B1 . 2_666 130.3(3)
N31 N32 B1 . 2_666 120.6(3)
N32 C33 C34 . . 109.6(4)
N32 C33 H33 . . 125.2
C34 C33 H33 . . 125.2
C33 C34 C35 . . 103.8(4)
C33 C34 H34 . . 128.1
C35 C34 H34 . . 128.1
N31 C35 C34 . . 111.6(4)
N31 C35 H35 . . 124.2
C34 C35 H35 . . 124.2
C42 C41 C46 . . 116.2(3)
C42 C41 B2 . . 122.1(3)
C46 C41 B2 . . 121.5(3)
C43 C42 C41 . . 124.7(3)
C43 C42 H42 . . 117.6
C41 C42 H42 . . 117.6
C42 C43 C44 . . 116.0(3)
C42 C43 B1 . . 125.2(3)
C44 C43 B1 . . 118.5(3)
C45 C44 C43 . . 121.8(3)
C45 C44 H44 . . 119.1
C43 C44 H44 . . 119.1
C46 C45 C44 . . 120.3(3)
C46 C45 H45 . . 119.8
C44 C45 H45 . . 119.8
C45 C46 C41 . . 121.0(3)
C45 C46 H46 . . 119.5
C41 C46 H46 . . 119.5
C55 O51 C52 . . 116.5(13)
O51 C52 C53 . . 101.5(13)
O51 C52 H52A . . 111.5
C53 C52 H52A . . 111.5
O51 C52 H52B . . 111.5
C53 C52 H52B . . 111.5
H52A C52 H52B . . 109.3
C52 C53 C54 . . 105.8(13)
C52 C53 H53A . . 110.6
C54 C53 H53A . . 110.6
C52 C53 H53B . . 110.6
C54 C53 H53B . . 110.6
H53A C53 H53B . . 108.7
C55 C54 C53 . . 106.8(10)
C55 C54 H54A . . 110.4
C53 C54 H54A . . 110.4
C55 C54 H54B . . 110.4
C53 C54 H54B . . 110.4
H54A C54 H54B . . 108.6
C54 C55 O51 . . 100.1(10)
C54 C55 H55A . . 111.8
O51 C55 H55A . . 111.8
C54 C55 H55B . . 111.8
O51 C55 H55B . . 111.8
H55A C55 H55B . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Fe1 O1 2_666 1.973(3)
Fe1 N11 . 2.046(3)
Fe1 N21 . 2.048(3)
Fe1 N31 . 2.065(4)
B1 O1 . 1.520(5)
B1 N32 2_666 1.593(5)
B1 C43 . 1.632(5)
B1 C1 . 1.633(6)
C1 C18 . 1.533(6)
C1 C17 . 1.536(7)
C1 C16 . 1.540(6)
C16 H16A . 0.9800
C16 H16B . 0.9800
C16 H16C . 0.9800
C17 H17A . 0.9800
C17 H17B . 0.9800
C17 H17C . 0.9800
C18 H18A . 0.9800
C18 H18B . 0.9800
C18 H18C . 0.9800
O1 Fe1 2_666 1.973(3)
O1 H1 . 0.72(5)
B2 N12 . 1.584(5)
B2 N22 . 1.610(5)
B2 C41 . 1.625(5)
B2 C2 . 1.644(6)
C2 C28 . 1.537(6)
C2 C26 . 1.540(6)
C2 C27 . 1.547(6)
C26 H26A . 0.9800
C26 H26B . 0.9800
C26 H26C . 0.9800
C27 H27A . 0.9800
C27 H27B . 0.9800
C27 H27C . 0.9800
C28 H28A . 0.9800
C28 H28B . 0.9800
C28 H28C . 0.9800
N11 C15 . 1.337(5)
N11 N12 . 1.357(5)
N12 C13 . 1.351(5)
C13 C14 . 1.357(7)
C13 H13 . 0.9500
C14 C15 . 1.399(6)
C14 H14 . 0.9500
C15 H15 . 0.9500
N21 C25 . 1.331(5)
N21 N22 . 1.369(5)
N22 C23 . 1.339(5)
C23 C24 . 1.371(7)
C23 H23 . 0.9500
C24 C25 . 1.372(6)
C24 H24 . 0.9500
C25 H25 . 0.9500
N31 C35 . 1.329(6)
N31 N32 . 1.357(4)
N32 C33 . 1.330(5)
N32 B1 2_666 1.593(5)
C33 C34 . 1.370(6)
C33 H33 . 0.9500
C34 C35 . 1.371(7)
C34 H34 . 0.9500
C35 H35 . 0.9500
C41 C42 . 1.404(5)
C41 C46 . 1.415(5)
C42 C43 . 1.396(5)
C42 H42 . 0.9500
C43 C44 . 1.408(5)
C44 C45 . 1.387(5)
C44 H44 . 0.9500
C45 C46 . 1.386(5)
C45 H45 . 0.9500
C46 H46 . 0.9500
O51 C55 . 1.447(13)
O51 C52 . 1.429(17)
C52 C53 . 1.485(9)
C52 H52A . 0.9900
C52 H52B . 0.9900
C53 C54 . 1.491(10)
C53 H53A . 0.9900
C53 H53B . 0.9900
C54 C55 . 1.472(9)
C54 H54A . 0.9900
C54 H54B . 0.9900
C55 H55A . 0.9900
C55 H55B . 0.9900
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 B1 C1 C18 . . 55.2(4)
N32 B1 C1 C18 2_666 . 164.1(3)
C43 B1 C1 C18 . . -70.9(5)
O1 B1 C1 C17 . . 177.7(3)
N32 B1 C1 C17 2_666 . -73.4(4)
C43 B1 C1 C17 . . 51.6(5)
O1 B1 C1 C16 . . -62.7(5)
N32 B1 C1 C16 2_666 . 46.1(5)
C43 B1 C1 C16 . . 171.1(4)
N32 B1 O1 Fe1 2_666 2_666 -12.4(4)
C43 B1 O1 Fe1 . 2_666 -123.4(3)
C1 B1 O1 Fe1 . 2_666 103.5(3)
N12 B2 C2 C28 . . -63.1(4)
N22 B2 C2 C28 . . 178.4(3)
C41 B2 C2 C28 . . 58.6(4)
N12 B2 C2 C26 . . 59.2(5)
N22 B2 C2 C26 . . -59.3(5)
C41 B2 C2 C26 . . -179.1(4)
N12 B2 C2 C27 . . -178.2(3)
N22 B2 C2 C27 . . 63.3(4)
C41 B2 C2 C27 . . -56.5(4)
O1 Fe1 N11 C15 2_666 . 71.6(4)
N21 Fe1 N11 C15 . . -127.1(4)
N31 Fe1 N11 C15 . . -16.0(4)
O1 Fe1 N11 N12 2_666 . -116.0(2)
N21 Fe1 N11 N12 . . 45.2(3)
N31 Fe1 N11 N12 . . 156.4(2)
C15 N11 N12 C13 . . -1.2(4)
Fe1 N11 N12 C13 . . -175.7(3)
C15 N11 N12 B2 . . 177.9(3)
Fe1 N11 N12 B2 . . 3.4(4)
N22 B2 N12 C13 . . 113.1(5)
C41 B2 N12 C13 . . -135.0(4)
C2 B2 N12 C13 . . -9.9(6)
N22 B2 N12 N11 . . -65.7(4)
C41 B2 N12 N11 . . 46.2(4)
C2 B2 N12 N11 . . 171.3(3)
N11 N12 C13 C14 . . 1.0(4)
B2 N12 C13 C14 . . -177.9(4)
N12 C13 C14 C15 . . -0.4(5)
N12 N11 C15 C14 . . 1.0(5)
Fe1 N11 C15 C14 . . 173.8(3)
C13 C14 C15 N11 . . -0.4(5)
O1 Fe1 N21 C25 2_666 . -72.2(4)
N11 Fe1 N21 C25 . . 128.0(4)
N31 Fe1 N21 C25 . . 23.2(4)
O1 Fe1 N21 N22 2_666 . 116.8(3)
N11 Fe1 N21 N22 . . -42.9(3)
N31 Fe1 N21 N22 . . -147.8(2)
C25 N21 N22 C23 . . -0.2(4)
Fe1 N21 N22 C23 . . 173.4(3)
C25 N21 N22 B2 . . 179.7(3)
Fe1 N21 N22 B2 . . -6.7(4)
N12 B2 N22 C23 . . -112.5(5)
C41 B2 N22 C23 . . 134.9(4)
C2 B2 N22 C23 . . 11.0(6)
N12 B2 N22 N21 . . 67.6(4)
C41 B2 N22 N21 . . -45.0(4)
C2 B2 N22 N21 . . -168.9(3)
N21 N22 C23 C24 . . 0.3(5)
B2 N22 C23 C24 . . -179.6(4)
N22 C23 C24 C25 . . -0.3(5)
N22 N21 C25 C24 . . 0.0(5)
Fe1 N21 C25 C24 . . -171.5(3)
C23 C24 C25 N21 . . 0.1(5)
O1 Fe1 N31 C35 2_666 . -165.3(4)
N11 Fe1 N31 C35 . . -36.0(4)
N21 Fe1 N31 C35 . . 60.4(4)
O1 Fe1 N31 N32 2_666 . -4.4(2)
N11 Fe1 N31 N32 . . 124.9(2)
N21 Fe1 N31 N32 . . -138.7(2)
C35 N31 N32 C33 . . -0.2(4)
Fe1 N31 N32 C33 . . -166.9(3)
C35 N31 N32 B1 . 2_666 -179.6(3)
Fe1 N31 N32 B1 . 2_666 13.7(4)
N31 N32 C33 C34 . . 0.0(5)
B1 N32 C33 C34 2_666 . 179.3(4)
N32 C33 C34 C35 . . 0.3(5)
N32 N31 C35 C34 . . 0.4(5)
Fe1 N31 C35 C34 . . 162.3(3)
C33 C34 C35 N31 . . -0.4(5)
N12 B2 C41 C42 . . 37.8(5)
N22 B2 C41 C42 . . 148.9(4)
C2 B2 C41 C42 . . -87.5(4)
N12 B2 C41 C46 . . -147.9(4)
N22 B2 C41 C46 . . -36.8(5)
C2 B2 C41 C46 . . 86.8(4)
C46 C41 C42 C43 . . 1.2(6)
B2 C41 C42 C43 . . 175.8(4)
C41 C42 C43 C44 . . -0.7(6)
C41 C42 C43 B1 . . 172.1(4)
O1 B1 C43 C42 . . -105.1(4)
N32 B1 C43 C42 2_666 . 148.9(4)
C1 B1 C43 C42 . . 22.1(6)
O1 B1 C43 C44 . . 67.6(4)
N32 B1 C43 C44 2_666 . -38.5(4)
C1 B1 C43 C44 . . -165.2(4)
C42 C43 C44 C45 . . -0.3(6)
B1 C43 C44 C45 . . -173.6(4)
C43 C44 C45 C46 . . 0.8(6)
C44 C45 C46 C41 . . -0.3(6)
C42 C41 C46 C45 . . -0.7(6)
B2 C41 C46 C45 . . -175.3(4)
C55 O51 C52 C53 . . -4(2)
O51 C52 C53 C54 . . 20.9(17)
C52 C53 C54 C55 . . -31.5(17)
C53 C54 C55 O51 . . 27.2(15)
C52 O51 C55 C54 . . -14.7(17)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139073038
