#------------------------------------------------------------------------------
#$Date: 2019-08-23 07:15:58 +0300 (Fri, 23 Aug 2019) $
#$Revision: 217673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/30/2243061.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_2243061
loop_
_publ_author_name
'Seredyuk, Maksym'
'Znovjyak, Kateryna'
'Fritsky, Igor O.'
'Sliva, Tatiana Y.'
'Slobodyanik, Mykola S.'
_publ_section_title
;
 Crystal structure and magnetic properties of
 bis[butyltris(1H-pyrazol-1-yl)borato]iron(II)
;
_journal_coeditor_code           FF2161
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1327
_journal_page_last               1330
_journal_paper_doi               10.1107/S2056989019011137
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Fe (C13 H18 B1 N6)2]'
_chemical_formula_moiety         'C26 H36 B2 Fe N12'
_chemical_formula_sum            'C26 H36 B2 Fe N12'
_chemical_formula_weight         594.14
_chemical_name_systematic
;
Bis[butyltris(1H-pyrazol-1-yl)borato]iron(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 108.785(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0762(4)
_cell_length_b                   10.1827(2)
_cell_length_c                   18.3410(3)
_cell_measurement_reflns_used    2385
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.670
_cell_measurement_theta_min      3.851
_cell_volume                     2842.48(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova Sapphire3'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17726
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.844
_diffrn_reflns_theta_min         2.937
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.711
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.780
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.780
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1086P)²+7.1302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1844
_reflns_number_gt                4596
_reflns_number_total             7222
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ff2161sup1.cif
_cod_data_source_block           I
_cod_database_code               2243061
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.978
_shelxl_version_number           201.4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Fe Fe1 0.00000 0.00000 0.50000 0.0155(2) Uani d SP 1.000
Fe Fe2 0.50000 0.00000 0.50000 0.0164(2) Uani d SP 1.000
N N1 -0.08358(16) 0.1221(2) 0.43205(13) 0.0180(7) Uani d . 1.000
N N2 0.07144(17) 0.0187(2) 0.43129(14) 0.0190(7) Uani d . 1.000
N N3 0.06259(17) 0.1526(2) 0.55863(13) 0.0186(7) Uani d . 1.000
N N4 -0.05505(17) 0.2339(2) 0.40633(13) 0.0191(7) Uani d . 1.000
N N5 0.09021(17) 0.1412(3) 0.40957(14) 0.0195(7) Uani d . 1.000
N N6 0.07608(17) 0.2625(2) 0.52172(13) 0.0185(7) Uani d . 1.000
C C1 -0.1716(2) 0.1239(3) 0.40482(17) 0.0233(9) Uani d . 1.000
C C2 -0.2013(2) 0.2375(3) 0.36109(18) 0.0256(9) Uani d . 1.000
C C3 -0.1259(2) 0.3041(3) 0.36344(17) 0.0238(9) Uani d . 1.000
C C4 0.1166(2) -0.0672(3) 0.40370(17) 0.0232(9) Uani d . 1.000
C C5 0.1659(2) -0.0017(3) 0.36471(18) 0.0257(10) Uani d . 1.000
C C6 0.1480(2) 0.1291(3) 0.37018(17) 0.0219(9) Uani d . 1.000
C C7 0.0940(2) 0.1777(3) 0.63425(16) 0.0211(8) Uani d . 1.000
C C8 0.1281(2) 0.3052(3) 0.64677(17) 0.0212(8) Uani d . 1.000
C C9 0.1151(2) 0.3554(3) 0.57409(17) 0.0215(8) Uani d . 1.000
C C10 0.0694(2) 0.3998(3) 0.40007(17) 0.0229(9) Uani d . 1.000
C C11 0.0458(2) 0.4211(3) 0.31252(17) 0.0281(10) Uani d . 1.000
C C12 0.0626(2) 0.5604(3) 0.28979(18) 0.0263(9) Uani d . 1.000
C C13 0.1591(3) 0.5980(4) 0.3142(2) 0.0374(11) Uani d . 1.000
B B1 0.0458(2) 0.2628(4) 0.43210(18) 0.0196(9) Uani d . 1.000
N N7 0.42396(17) 0.1237(3) 0.53253(14) 0.0206(7) Uani d . 1.000
N N8 0.42220(17) 0.0242(2) 0.39276(14) 0.0191(7) Uani d . 1.000
N N9 0.56735(17) 0.1520(2) 0.48428(14) 0.0199(7) Uani d . 1.000
N N10 0.39344(17) 0.2352(2) 0.49125(14) 0.0200(7) Uani d . 1.000
N N11 0.39382(16) 0.1463(2) 0.36572(14) 0.0175(7) Uani d . 1.000
N N12 0.52540(17) 0.2641(2) 0.45014(14) 0.0195(7) Uani d . 1.000
C C14 0.3881(2) 0.1201(3) 0.58890(18) 0.0254(9) Uani d . 1.000
C C15 0.3332(2) 0.2279(4) 0.58413(19) 0.0292(10) Uani d . 1.000
C C16 0.3382(2) 0.2988(3) 0.52117(17) 0.0229(9) Uani d . 1.000
C C17 0.3881(2) -0.0589(3) 0.33497(17) 0.0222(9) Uani d . 1.000
C C18 0.3368(2) 0.0083(3) 0.26958(18) 0.0234(9) Uani d . 1.000
C C19 0.3418(2) 0.1382(3) 0.29165(17) 0.0214(8) Uani d . 1.000
C C20 0.6534(2) 0.1765(3) 0.50184(17) 0.0228(9) Uani d . 1.000
C C21 0.6682(2) 0.3032(3) 0.48037(18) 0.0262(9) Uani d . 1.000
C C22 0.5852(2) 0.3555(3) 0.44766(17) 0.0241(9) Uani d . 1.000
C C23 0.3840(2) 0.4040(3) 0.38150(18) 0.0245(9) Uani d . 1.000
C C24 0.4056(2) 0.4516(3) 0.30977(17) 0.0240(9) Uani d . 1.000
C C25 0.4168(2) 0.6000(3) 0.30874(18) 0.0244(9) Uani d . 1.000
C C26 0.4399(2) 0.6506(3) 0.2394(2) 0.0299(10) Uani d . 1.000
B B2 0.4229(2) 0.2666(3) 0.42016(19) 0.0194(9) Uani d . 1.000
H H1 -0.20780 0.05890 0.41370 0.0280 Uiso c RU 1.000
H H2 -0.25920 0.26240 0.33600 0.0310 Uiso c RU 1.000
H H3 -0.12370 0.38400 0.33960 0.0280 Uiso c RU 1.000
H H4 0.11540 -0.15790 0.40960 0.0280 Uiso c RU 1.000
H H5 0.20280 -0.03860 0.34030 0.0310 Uiso c RU 1.000
H H6 0.17170 0.19810 0.35010 0.0260 Uiso c RU 1.000
H H7 0.09340 0.11890 0.67290 0.0250 Uiso c RU 1.000
H H8 0.15380 0.34700 0.69380 0.0250 Uiso c RU 1.000
H H9 0.13070 0.43920 0.56300 0.0260 Uiso c RU 1.000
H H10A 0.04100 0.46890 0.41980 0.0280 Uiso c RU 1.000
H H10B 0.13220 0.41290 0.42270 0.0280 Uiso c RU 1.000
H H11A 0.07970 0.36020 0.29270 0.0340 Uiso c RU 1.000
H H11B -0.01580 0.40030 0.28820 0.0340 Uiso c RU 1.000
H H12A 0.03790 0.56890 0.23430 0.0320 Uiso c RU 1.000
H H12B 0.03210 0.62170 0.31270 0.0320 Uiso c RU 1.000
H H13A 0.16460 0.68650 0.29830 0.0450 Uiso c RU 1.000
H H13B 0.18960 0.53960 0.29040 0.0450 Uiso c RU 1.000
H H13C 0.18400 0.59160 0.36920 0.0450 Uiso c RU 1.000
H H14 0.39830 0.05470 0.62610 0.0310 Uiso c RU 1.000
H H15 0.30040 0.24800 0.61620 0.0350 Uiso c RU 1.000
H H16 0.30870 0.37670 0.50270 0.0270 Uiso c RU 1.000
H H17 0.39710 -0.14930 0.33770 0.0270 Uiso c RU 1.000
H H18 0.30590 -0.02690 0.22170 0.0280 Uiso c RU 1.000
H H19 0.31410 0.20820 0.26080 0.0260 Uiso c RU 1.000
H H20 0.69760 0.11660 0.52530 0.0270 Uiso c RU 1.000
H H21 0.72190 0.34360 0.48660 0.0310 Uiso c RU 1.000
H H22 0.57260 0.43960 0.42730 0.0290 Uiso c RU 1.000
H H23A 0.32050 0.39940 0.36780 0.0290 Uiso c RU 1.000
H H23B 0.40370 0.47130 0.42070 0.0290 Uiso c RU 1.000
H H24A 0.45930 0.40960 0.30860 0.0290 Uiso c RU 1.000
H H24B 0.35870 0.42520 0.26390 0.0290 Uiso c RU 1.000
H H25A 0.36270 0.64140 0.30930 0.0290 Uiso c RU 1.000
H H25B 0.46280 0.62610 0.35530 0.0290 Uiso c RU 1.000
H H26A 0.44570 0.74440 0.24240 0.0360 Uiso c RU 1.000
H H26B 0.39420 0.62690 0.19290 0.0360 Uiso c RU 1.000
H H26C 0.49440 0.61230 0.23920 0.0360 Uiso c RU 1.000
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Fe1 N2 . . 87.32(10) no
N1 Fe1 N3 . . 88.38(9) no
N1 Fe1 N1 . 3_556 180.00 no
N1 Fe1 N2 . 3_556 92.68(10) no
N1 Fe1 N3 . 3_556 91.62(9) no
N2 Fe1 N3 . . 88.42(10) no
N1 Fe1 N2 3_556 . 92.68(10) no
N2 Fe1 N2 . 3_556 180.00 no
N2 Fe1 N3 . 3_556 91.58(10) no
N1 Fe1 N3 3_556 . 91.62(9) no
N2 Fe1 N3 3_556 . 91.58(10) no
N3 Fe1 N3 . 3_556 180.00 no
N1 Fe1 N2 3_556 3_556 87.32(10) no
N1 Fe1 N3 3_556 3_556 88.38(9) no
N2 Fe1 N3 3_556 3_556 88.42(10) no
N7 Fe2 N8 . 3_656 91.93(10) no
N7 Fe2 N9 . 3_656 91.96(11) no
N8 Fe2 N9 . . 87.58(10) no
N7 Fe2 N8 3_656 . 91.93(10) no
N8 Fe2 N8 . 3_656 180.00 no
N8 Fe2 N9 . 3_656 92.42(10) no
N7 Fe2 N9 3_656 . 91.96(11) no
N8 Fe2 N9 3_656 . 92.42(10) no
N9 Fe2 N9 . 3_656 180.00 no
N7 Fe2 N8 3_656 3_656 88.07(10) no
N7 Fe2 N9 3_656 3_656 88.04(11) no
N8 Fe2 N9 3_656 3_656 87.58(10) no
N7 Fe2 N8 . . 88.07(10) no
N7 Fe2 N9 . . 88.04(11) no
N7 Fe2 N7 . 3_656 180.00 no
Fe1 N1 N4 . . 120.8(2) no
Fe1 N1 C1 . . 132.2(2) no
N4 N1 C1 . . 106.9(2) no
Fe1 N2 N5 . . 120.13(19) no
Fe1 N2 C4 . . 132.79(19) no
N5 N2 C4 . . 106.7(3) no
Fe1 N3 N6 . . 120.79(17) no
Fe1 N3 C7 . . 132.2(2) no
N6 N3 C7 . . 106.9(2) no
N1 N4 C3 . . 109.0(3) no
N1 N4 B1 . . 118.9(2) no
C3 N4 B1 . . 132.0(3) no
N2 N5 B1 . . 119.0(3) no
C6 N5 B1 . . 132.0(3) no
N2 N5 C6 . . 109.0(3) no
C9 N6 B1 . . 131.7(3) no
N3 N6 C9 . . 109.5(2) no
N3 N6 B1 . . 118.8(2) no
N1 C1 C2 . . 110.4(3) no
C1 C2 C3 . . 104.7(3) no
N4 C3 C2 . . 108.9(3) no
N2 C4 C5 . . 110.4(3) no
C4 C5 C6 . . 105.0(3) no
N5 C6 C5 . . 108.9(3) no
N3 C7 C8 . . 110.1(3) no
C7 C8 C9 . . 104.8(3) no
N6 C9 C8 . . 108.6(3) no
C11 C10 B1 . . 119.7(3) no
C10 C11 C12 . . 114.2(3) no
C11 C12 C13 . . 114.0(3) no
N4 B1 N5 . . 106.9(3) no
N4 B1 N6 . . 105.1(2) no
N4 B1 C10 . . 113.4(3) no
N5 B1 N6 . . 105.4(2) no
N5 B1 C10 . . 114.4(3) no
N6 B1 C10 . . 111.0(3) no
N1 C1 H1 . . 125.00 no
C2 C1 H1 . . 125.00 no
C1 C2 H2 . . 128.00 no
C3 C2 H2 . . 128.00 no
N4 C3 H3 . . 125.00 no
C2 C3 H3 . . 126.00 no
N2 C4 H4 . . 125.00 no
C5 C4 H4 . . 125.00 no
C4 C5 H5 . . 128.00 no
C6 C5 H5 . . 127.00 no
N5 C6 H6 . . 126.00 no
C5 C6 H6 . . 126.00 no
Fe2 N7 N10 . . 120.6(2) no
N3 C7 H7 . . 125.00 no
C8 C7 H7 . . 125.00 no
N10 N7 C14 . . 106.5(3) no
Fe2 N7 C14 . . 132.8(2) no
C9 C8 H8 . . 128.00 no
C7 C8 H8 . . 128.00 no
Fe2 N8 N11 . . 120.43(17) no
Fe2 N8 C17 . . 132.88(19) no
N11 N8 C17 . . 106.7(2) no
Fe2 N9 N12 . . 120.7(2) no
Fe2 N9 C20 . . 133.5(2) no
N6 C9 H9 . . 126.00 no
C8 C9 H9 . . 126.00 no
N12 N9 C20 . . 105.8(2) no
C16 N10 B2 . . 131.2(2) no
C11 C10 H10B . . 107.00 no
B1 C10 H10B . . 107.00 no
H10A C10 H10B . . 107.00 no
B1 C10 H10A . . 107.00 no
N7 N10 C16 . . 109.8(2) no
N7 N10 B2 . . 118.9(2) no
C11 C10 H10A . . 107.00 no
N8 N11 C19 . . 109.7(2) no
N8 N11 B2 . . 119.3(2) no
C19 N11 B2 . . 131.0(2) no
C12 C11 H11A . . 109.00 no
C10 C11 H11A . . 109.00 no
C10 C11 H11B . . 109.00 no
C12 C11 H11B . . 109.00 no
H11A C11 H11B . . 108.00 no
N9 N12 C22 . . 109.8(3) no
C11 C12 H12A . . 109.00 no
C11 C12 H12B . . 109.00 no
C13 C12 H12A . . 109.00 no
C13 C12 H12B . . 109.00 no
H12A C12 H12B . . 108.00 no
C22 N12 B2 . . 131.3(2) no
N9 N12 B2 . . 118.9(2) no
C12 C13 H13B . . 109.00 no
C12 C13 H13C . . 109.00 no
H13A C13 H13C . . 110.00 no
H13B C13 H13C . . 110.00 no
H13A C13 H13B . . 109.00 no
C12 C13 H13A . . 109.00 no
N7 C14 C15 . . 110.6(3) no
C14 C15 C16 . . 104.9(3) no
N10 C16 C15 . . 108.1(3) no
N8 C17 C18 . . 110.5(3) no
C17 C18 C19 . . 104.8(3) no
N11 C19 C18 . . 108.3(3) no
N9 C20 C21 . . 111.2(3) no
C20 C21 C22 . . 104.5(3) no
N12 C22 C21 . . 108.6(3) no
C24 C23 B2 . . 119.3(3) no
C23 C24 C25 . . 112.5(3) no
C24 C25 C26 . . 114.0(3) no
N10 B2 N11 . . 105.5(2) no
N10 B2 N12 . . 105.8(2) no
N10 B2 C23 . . 111.7(2) no
N11 B2 N12 . . 106.2(2) no
N11 B2 C23 . . 114.2(2) no
N12 B2 C23 . . 112.8(2) no
N7 C14 H14 . . 125.00 no
C15 C14 H14 . . 125.00 no
C14 C15 H15 . . 128.00 no
C16 C15 H15 . . 128.00 no
N10 C16 H16 . . 126.00 no
C15 C16 H16 . . 126.00 no
N8 C17 H17 . . 125.00 no
C18 C17 H17 . . 125.00 no
C17 C18 H18 . . 128.00 no
C19 C18 H18 . . 128.00 no
N11 C19 H19 . . 126.00 no
C18 C19 H19 . . 126.00 no
N9 C20 H20 . . 124.00 no
C21 C20 H20 . . 124.00 no
C20 C21 H21 . . 128.00 no
C22 C21 H21 . . 128.00 no
N12 C22 H22 . . 126.00 no
C21 C22 H22 . . 126.00 no
C24 C23 H23A . . 108.00 no
C24 C23 H23B . . 108.00 no
B2 C23 H23A . . 107.00 no
B2 C23 H23B . . 108.00 no
H23A C23 H23B . . 107.00 no
C23 C24 H24A . . 109.00 no
C23 C24 H24B . . 109.00 no
C25 C24 H24A . . 109.00 no
C25 C24 H24B . . 109.00 no
H24A C24 H24B . . 108.00 no
C24 C25 H25A . . 109.00 no
C24 C25 H25B . . 109.00 no
C26 C25 H25A . . 109.00 no
C26 C25 H25B . . 109.00 no
H25A C25 H25B . . 108.00 no
C25 C26 H26A . . 110.00 no
C25 C26 H26B . . 109.00 no
C25 C26 H26C . . 109.00 no
H26A C26 H26B . . 109.00 no
H26A C26 H26C . . 109.00 no
H26B C26 H26C . . 109.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N1 . 1.956(2) y
Fe1 N2 . 1.969(3) y
Fe1 N3 . 1.971(2) y
Fe1 N1 3_556 1.956(2) no
Fe1 N2 3_556 1.969(3) no
Fe1 N3 3_556 1.971(2) no
Fe2 N9 3_656 1.963(2) no
Fe2 N9 . 1.963(2) y
Fe2 N7 . 1.977(3) y
Fe2 N8 . 1.977(2) y
Fe2 N7 3_656 1.977(3) no
Fe2 N8 3_656 1.977(2) no
N1 C1 . 1.341(4) no
N1 N4 . 1.367(3) no
N2 N5 . 1.372(4) no
N2 C4 . 1.336(4) no
N3 N6 . 1.361(3) no
N3 C7 . 1.339(4) no
N4 B1 . 1.564(4) no
N4 C3 . 1.360(4) no
N5 C6 . 1.354(4) no
N5 B1 . 1.550(5) no
N6 C9 . 1.350(4) no
N6 B1 . 1.557(4) no
C1 C2 . 1.401(4) no
C2 C3 . 1.378(5) no
C4 C5 . 1.396(5) no
C5 C6 . 1.373(4) no
C7 C8 . 1.399(4) no
C8 C9 . 1.379(4) no
C10 C11 . 1.542(4) no
C10 B1 . 1.606(5) no
C11 C12 . 1.527(4) no
C12 C13 . 1.519(6) no
C1 H1 . 0.9300 no
C2 H2 . 0.9300 no
C3 H3 . 0.9300 no
C4 H4 . 0.9300 no
C5 H5 . 0.9300 no
C6 H6 . 0.9300 no
N7 N10 . 1.365(4) no
N7 C14 . 1.337(4) no
C7 H7 . 0.9300 no
C8 H8 . 0.9300 no
N8 C17 . 1.329(4) no
N8 N11 . 1.362(3) no
N9 N12 . 1.370(3) no
C9 H9 . 0.9300 no
N9 C20 . 1.339(4) no
C10 H10A . 0.9700 no
N10 C16 . 1.350(4) no
N10 B2 . 1.557(4) no
C10 H10B . 0.9700 no
N11 C19 . 1.349(4) no
C11 H11A . 0.9700 no
C11 H11B . 0.9700 no
N11 B2 . 1.554(4) no
C12 H12A . 0.9700 no
C12 H12B . 0.9700 no
N12 C22 . 1.349(4) no
N12 B2 . 1.560(4) no
C13 H13A . 0.9600 no
C13 H13B . 0.9600 no
C13 H13C . 0.9600 no
C14 C15 . 1.394(5) no
C15 C16 . 1.386(5) no
C17 C18 . 1.396(4) no
C18 C19 . 1.378(4) no
C20 C21 . 1.392(4) no
C21 C22 . 1.382(5) no
C23 C24 . 1.543(4) no
C23 B2 . 1.602(4) no
C24 C25 . 1.523(4) no
C25 C26 . 1.525(5) no
C14 H14 . 0.9300 no
C15 H15 . 0.9300 no
C16 H16 . 0.9300 no
C17 H17 . 0.9300 no
C18 H18 . 0.9300 no
C19 H19 . 0.9300 no
C20 H20 . 0.9300 no
C21 H21 . 0.9300 no
C22 H22 . 0.9300 no
C23 H23A . 0.9700 no
C23 H23B . 0.9700 no
C24 H24A . 0.9700 no
C24 H24B . 0.9700 no
C25 H25A . 0.9700 no
C25 H25B . 0.9700 no
C26 H26A . 0.9600 no
C26 H26B . 0.9600 no
C26 H26C . 0.9600 no
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
C5 H5 Cg11 1_555 0.93 3.00 3.674(4) 131
C12 H12A Cg2 2_555 0.97 2.87 3.703(3) 145
C26 H26C Cg11 2_655 0.96 2.84 3.720(4) 153
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
_geom_torsion_publ_flag
N2 Fe1 N1 N4 . -45.0(2) no
N2 Fe1 N1 C1 . 138.6(3) no
N3 Fe1 N1 N4 . 43.5(2) no
N3 Fe1 N1 C1 . -132.9(3) no
N2 Fe1 N1 N4 3_556 135.0(2) no
N2 Fe1 N1 C1 3_556 -41.4(3) no
N3 Fe1 N1 N4 3_556 -136.5(2) no
N3 Fe1 N1 C1 3_556 47.1(3) no
N1 Fe1 N2 N5 . 48.8(2) no
N1 Fe1 N2 C4 . -138.9(3) no
N3 Fe1 N2 N5 . -39.7(2) no
N3 Fe1 N2 C4 . 132.7(3) no
N1 Fe1 N2 N5 3_556 -131.2(2) no
N1 Fe1 N2 C4 3_556 41.1(3) no
N3 Fe1 N2 N5 3_556 140.3(2) no
N3 Fe1 N2 C4 3_556 -47.3(3) no
N1 Fe1 N3 N6 . -42.0(2) no
N1 Fe1 N3 C7 . 133.5(3) no
N2 Fe1 N3 N6 . 45.4(2) no
N2 Fe1 N3 C7 . -139.1(3) no
N1 Fe1 N3 N6 3_556 138.0(2) no
N1 Fe1 N3 C7 3_556 -46.5(3) no
N2 Fe1 N3 N6 3_556 -134.6(2) no
N2 Fe1 N3 C7 3_556 40.9(3) no
N9 Fe2 N8 N11 . -44.3(2) no
N9 Fe2 N8 C17 . 135.2(3) no
N7 Fe2 N8 N11 3_656 -136.2(2) no
N7 Fe2 N8 C17 3_656 43.3(3) no
N9 Fe2 N8 N11 3_656 135.7(2) no
N9 Fe2 N8 C17 3_656 -44.8(3) no
N7 Fe2 N9 N12 . -42.2(2) no
N7 Fe2 N9 C20 . 136.2(3) no
N8 Fe2 N9 N12 . 46.0(2) no
N8 Fe2 N9 C20 . -135.7(3) no
N7 Fe2 N9 N12 3_656 137.8(2) no
N7 Fe2 N9 C20 3_656 -43.8(3) no
N8 Fe2 N9 N12 3_656 -134.1(2) no
N8 Fe2 N9 C20 3_656 44.3(3) no
N9 Fe2 N7 C14 3_656 41.0(3) no
N7 Fe2 N8 N11 . 43.8(2) no
N7 Fe2 N8 C17 . -136.7(3) no
N9 Fe2 N7 N10 . 45.5(2) no
N9 Fe2 N7 C14 . -139.0(3) no
N8 Fe2 N7 N10 3_656 137.8(2) no
N8 Fe2 N7 C14 3_656 -46.7(3) no
N9 Fe2 N7 N10 3_656 -134.5(2) no
N8 Fe2 N7 N10 . -42.2(2) no
N8 Fe2 N7 C14 . 133.3(3) no
Fe1 N1 N4 C3 . -177.10(19) no
Fe1 N1 N4 B1 . 0.0(3) no
C1 N1 N4 C3 . 0.1(3) no
C1 N1 N4 B1 . 177.3(2) no
Fe1 N1 C1 C2 . 176.6(2) no
N4 N1 C1 C2 . -0.1(3) no
N5 N2 C4 C5 . 0.7(3) no
Fe1 N2 N5 C6 . 173.0(2) no
Fe1 N2 N5 B1 . -6.9(3) no
C4 N2 N5 C6 . -1.2(3) no
C4 N2 N5 B1 . 178.9(3) no
Fe1 N2 C4 C5 . -172.4(2) no
C7 N3 N6 C9 . -0.4(4) no
C7 N3 N6 B1 . -179.9(3) no
Fe1 N3 C7 C8 . -175.8(2) no
N6 N3 C7 C8 . 0.1(4) no
Fe1 N3 N6 C9 . 176.2(2) no
Fe1 N3 N6 B1 . -3.4(4) no
N1 N4 C3 C2 . -0.1(3) no
C3 N4 B1 N6 . 119.8(3) no
B1 N4 C3 C2 . -176.7(3) no
N1 N4 B1 N6 . -56.6(3) no
C3 N4 B1 C10 . -1.5(4) no
N1 N4 B1 N5 . 55.1(3) no
C3 N4 B1 N5 . -128.5(3) no
N1 N4 B1 C10 . -177.9(2) no
N2 N5 B1 N4 . -50.9(3) no
N2 N5 C6 C5 . 1.2(3) no
B1 N5 C6 C5 . -178.9(3) no
N2 N5 B1 N6 . 60.6(3) no
C6 N5 B1 N6 . -119.3(3) no
C6 N5 B1 N4 . 129.3(3) no
C6 N5 B1 C10 . 2.9(4) no
N2 N5 B1 C10 . -177.3(2) no
C9 N6 B1 N5 . 126.1(4) no
N3 N6 B1 N5 . -54.5(3) no
N3 N6 B1 N4 . 58.3(3) no
C9 N6 B1 N4 . -121.2(4) no
B1 N6 C9 C8 . 179.9(3) no
N3 N6 B1 C10 . -178.8(3) no
C9 N6 B1 C10 . 1.8(5) no
N3 N6 C9 C8 . 0.5(4) no
N1 C1 C2 C3 . 0.1(4) no
C1 C2 C3 N4 . 0.0(3) no
N2 C4 C5 C6 . 0.0(4) no
C4 C5 C6 N5 . -0.7(4) no
N3 C7 C8 C9 . 0.2(4) no
C7 C8 C9 N6 . -0.4(4) no
B1 C10 C11 C12 . 173.6(3) no
C11 C10 B1 N5 . 60.5(4) no
C11 C10 B1 N6 . 179.6(3) no
C11 C10 B1 N4 . -62.5(4) no
C10 C11 C12 C13 . 67.1(4) no
Fe2 N7 N10 C16 . 175.6(2) no
Fe2 N7 N10 B2 . -2.7(3) no
C14 N7 N10 C16 . -0.9(3) no
C14 N7 N10 B2 . -179.3(3) no
Fe2 N7 C14 C15 . -175.1(2) no
N10 N7 C14 C15 . 0.8(4) no
Fe2 N8 N11 C19 . -179.9(2) no
Fe2 N8 N11 B2 . -0.3(4) no
C17 N8 N11 C19 . 0.5(4) no
C17 N8 N11 B2 . -179.9(3) no
Fe2 N8 C17 C18 . -179.7(2) no
N11 N8 C17 C18 . -0.2(4) no
Fe2 N9 N12 C22 . 178.28(19) no
Fe2 N9 N12 B2 . -3.0(3) no
C20 N9 N12 C22 . -0.5(3) no
C20 N9 N12 B2 . 178.2(2) no
Fe2 N9 C20 C21 . -178.0(2) no
N12 N9 C20 C21 . 0.6(3) no
N7 N10 C16 C15 . 0.7(4) no
B2 N10 C16 C15 . 178.7(3) no
C16 N10 B2 N12 . 127.7(3) no
N7 N10 B2 C23 . -177.5(3) no
C16 N10 B2 C23 . 4.6(4) no
C16 N10 B2 N11 . -120.0(3) no
N7 N10 B2 N12 . -54.3(3) no
N7 N10 B2 N11 . 57.9(3) no
N8 N11 B2 N10 . -56.3(3) no
C19 N11 B2 N10 . 123.2(3) no
C19 N11 B2 C23 . 0.3(5) no
B2 N11 C19 C18 . 179.8(3) no
C19 N11 B2 N12 . -124.7(3) no
N8 N11 B2 C23 . -179.3(3) no
N8 N11 B2 N12 . 55.7(3) no
N8 N11 C19 C18 . -0.6(4) no
C22 N12 B2 N10 . -123.8(3) no
N9 N12 B2 N11 . -53.9(3) no
N9 N12 B2 N10 . 57.9(3) no
N9 N12 C22 C21 . 0.3(3) no
B2 N12 C22 C21 . -178.2(3) no
C22 N12 B2 C23 . -1.4(4) no
C22 N12 B2 N11 . 124.5(3) no
N9 N12 B2 C23 . -179.7(2) no
N7 C14 C15 C16 . -0.4(4) no
C14 C15 C16 N10 . -0.2(4) no
N8 C17 C18 C19 . -0.2(4) no
C17 C18 C19 N11 . 0.5(4) no
N9 C20 C21 C22 . -0.4(4) no
C20 C21 C22 N12 . 0.1(3) no
B2 C23 C24 C25 . -144.3(3) no
C24 C23 B2 N12 . 61.3(4) no
C24 C23 B2 N10 . -179.6(3) no
C24 C23 B2 N11 . -60.1(4) no
C23 C24 C25 C26 . 178.9(3) no

_cod_database_fobs_code 2243061
