#------------------------------------------------------------------------------
#$Date: 2020-08-07 00:56:33 +0300 (Fri, 07 Aug 2020) $
#$Revision: 255120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/87/1558798.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_1558798
loop_
_publ_author_name
'Ishikawa, Ryuta'
'Noda, Takeshi'
'Ueno, Shunya'
'Okubo, Takashi'
'Yamakawa, Hirofumi'
'Sakamoto, Ken-ichi'
'Kawata, Satoshi'
_publ_section_title
;
 Spin Crossover in Bipyridine Derivative Bridged One-Dimensional Iron(III)
 Coordination Polymer
;
_journal_issue                   3
_journal_name_full               Magnetochemistry
_journal_page_first              29
_journal_paper_doi               10.3390/magnetochemistry6030029
_journal_volume                  6
_journal_year                    2020
_chemical_formula_moiety         'C22 H26 Fe N4 O2, C24 H20 B'
_chemical_formula_sum            'C46 H46 B Fe N4 O2'
_chemical_formula_weight         753.53
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.4520(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.3600(6)
_cell_length_b                   13.8978(5)
_cell_length_c                   18.4909(8)
_cell_measurement_reflns_used    28402
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.07
_cell_volume                     3839.0(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32927
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.454
_diffrn_reflns_theta_min         3.071
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1588.00
_exptl_crystal_size_max          0.650
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0690P)²+1.5154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7387
_reflns_number_total             8737
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            CrystalStructure100K_1.cif
_cod_data_source_block           User-defined
_cod_database_code               1558798
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_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.18531(2) 0.34159(2) 0.21056(2) 0.01801(9) Uani 1 1 d . . . . .
O1 O 0.08876(8) 0.26096(9) 0.16124(7) 0.0227(3) Uani 1 1 d . . . . .
O2 O 0.10270(9) 0.44540(10) 0.18933(7) 0.0270(3) Uani 1 1 d . . . . .
N1 N 0.27204(10) 0.24047(11) 0.22668(8) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.27945(11) 0.41971(11) 0.26828(8) 0.0232(3) Uani 1 1 d . . . . .
N3 N 0.21978(10) 0.37108(11) 0.11236(8) 0.0213(3) Uani 1 1 d . . . . .
N4 N 0.14027(10) 0.18984(11) -0.19619(8) 0.0211(3) Uani 1 1 d . . . . .
C1 C 0.00688(14) 0.12158(16) 0.11218(13) 0.0366(5) Uani 1 1 d . . . . .
H1A H -0.0140 0.1510 0.0630 0.044 Uiso 1 1 calc R U . . .
H1B H -0.0384 0.1304 0.1412 0.044 Uiso 1 1 calc R U . . .
H1C H 0.0170 0.0527 0.1064 0.044 Uiso 1 1 calc R U . . .
C2 C 0.09353(13) 0.16889(13) 0.15226(10) 0.0239(4) Uani 1 1 d . . . . .
C3 C 0.17073(14) 0.11504(13) 0.17190(11) 0.0280(4) Uani 1 1 d . . . . .
H3 H 0.1651 0.0477 0.1633 0.034 Uiso 1 1 calc R U . . .
C4 C 0.25797(13) 0.15063(13) 0.20377(10) 0.0233(4) Uani 1 1 d . . . . .
C5 C 0.33465(15) 0.08141(15) 0.20951(13) 0.0357(5) Uani 1 1 d . . . . .
H5A H 0.3619 0.0685 0.2620 0.043 Uiso 1 1 calc R U . . .
H5B H 0.3795 0.1096 0.1858 0.043 Uiso 1 1 calc R U . . .
H5C H 0.3125 0.0211 0.1844 0.043 Uiso 1 1 calc R U . . .
C6 C 0.36419(12) 0.27611(14) 0.25234(11) 0.0272(4) Uani 1 1 d . . . . .
H6A H 0.3897 0.2906 0.2091 0.033 Uiso 1 1 calc R U . . .
H6B H 0.4019 0.2264 0.2829 0.033 Uiso 1 1 calc R U . . .
C7 C 0.36307(13) 0.36650(15) 0.29808(11) 0.0292(4) Uani 1 1 d . . . . .
H7A H 0.3671 0.3491 0.3507 0.035 Uiso 1 1 calc R U . . .
H7B H 0.4152 0.4074 0.2959 0.035 Uiso 1 1 calc R U . . .
C8 C 0.34972(18) 0.55967(16) 0.34089(13) 0.0428(6) Uani 1 1 d . . . . .
H8A H 0.4018 0.5576 0.3187 0.051 Uiso 1 1 calc R U . . .
H8B H 0.3643 0.5273 0.3893 0.051 Uiso 1 1 calc R U . . .
H8C H 0.3337 0.6268 0.3475 0.051 Uiso 1 1 calc R U . . .
C9 C 0.27158(15) 0.50914(14) 0.29011(11) 0.0303(4) Uani 1 1 d . . . . .
C10 C 0.19082(17) 0.56155(14) 0.26783(12) 0.0373(5) Uani 1 1 d . . . . .
H10 H 0.1900 0.6249 0.2870 0.045 Uiso 1 1 calc R U . . .
C11 C 0.11328(16) 0.52887(15) 0.22083(11) 0.0334(5) Uani 1 1 d . . . . .
C12 C 0.0300(2) 0.59022(18) 0.20426(14) 0.0509(7) Uani 1 1 d . . . . .
H12A H -0.0138 0.5635 0.2297 0.061 Uiso 1 1 calc R U . . .
H12B H 0.0045 0.5910 0.1505 0.061 Uiso 1 1 calc R U . . .
H12C H 0.0453 0.6560 0.2218 0.061 Uiso 1 1 calc R U . . .
C13 C 0.18811(13) 0.31359(13) 0.05382(10) 0.0242(4) Uani 1 1 d . . . . .
H13 H 0.1585 0.2560 0.0620 0.029 Uiso 1 1 calc R U . . .
C14 C 0.26545(13) 0.44991(14) 0.10032(11) 0.0266(4) Uani 1 1 d . . . . .
H14 H 0.2887 0.4916 0.1410 0.032 Uiso 1 1 calc R U . . .
C15 C 0.27984(14) 0.47275(15) 0.03110(11) 0.0313(4) Uani 1 1 d . . . . .
H15 H 0.3140 0.5279 0.0251 0.038 Uiso 1 1 calc R U . . .
C16 C 0.24416(13) 0.41470(14) -0.02931(11) 0.0257(4) Uani 1 1 d . . . . .
H16 H 0.2523 0.4301 -0.0774 0.031 Uiso 1 1 calc R U . . .
C17 C 0.19610(12) 0.33326(12) -0.01817(10) 0.0206(3) Uani 1 1 d . . . . .
C18 C 0.14872(12) 0.26907(12) -0.07880(10) 0.0208(3) Uani 1 1 d . . . . .
C19 C 0.06566(12) 0.23083(13) -0.07584(11) 0.0250(4) Uani 1 1 d . . . . .
H19 H 0.0400 0.2445 -0.0349 0.030 Uiso 1 1 calc R U . . .
C20 C 0.02127(13) 0.17269(14) -0.13346(12) 0.0296(4) Uani 1 1 d . . . . .
H20 H -0.0349 0.1450 -0.1321 0.036 Uiso 1 1 calc R U . . .
C21 C 0.05931(13) 0.15532(14) -0.19292(11) 0.0271(4) Uani 1 1 d . . . . .
H21 H 0.0271 0.1175 -0.2331 0.033 Uiso 1 1 calc R U . . .
C22 C 0.18343(12) 0.24589(12) -0.13981(10) 0.0201(3) Uani 1 1 d . . . . .
H22 H 0.2404 0.2709 -0.1417 0.024 Uiso 1 1 calc R U . . .
C23 C 0.77189(11) 0.23357(13) 0.45661(10) 0.0224(4) Uani 1 1 d . . . . .
C24 C 0.82389(13) 0.17290(15) 0.42315(12) 0.0297(4) Uani 1 1 d . . . . .
H24 H 0.8109 0.1690 0.3704 0.036 Uiso 1 1 calc R U . . .
C25 C 0.89439(14) 0.11769(16) 0.46477(13) 0.0358(5) Uani 1 1 d . . . . .
H25 H 0.9271 0.0763 0.4399 0.043 Uiso 1 1 calc R U . . .
C26 C 0.91672(13) 0.12280(16) 0.54101(13) 0.0356(5) Uani 1 1 d . . . . .
H26 H 0.9658 0.0871 0.5691 0.043 Uiso 1 1 calc R U . . .
C27 C 0.86605(15) 0.18124(17) 0.57592(12) 0.0368(5) Uani 1 1 d . . . . .
H27 H 0.8798 0.1851 0.6287 0.044 Uiso 1 1 calc R U . . .
C28 C 0.79525(14) 0.23418(15) 0.53440(11) 0.0303(4) Uani 1 1 d . . . . .
H28 H 0.7610 0.2727 0.5600 0.036 Uiso 1 1 calc R U . . .
C29 C 0.59874(11) 0.22114(12) 0.41354(10) 0.0214(4) Uani 1 1 d . . . . .
C30 C 0.57989(12) 0.14179(13) 0.36507(11) 0.0252(4) Uani 1 1 d . . . . .
H30 H 0.6120 0.1351 0.3272 0.030 Uiso 1 1 calc R U . . .
C31 C 0.51571(13) 0.07245(14) 0.37043(12) 0.0322(5) Uani 1 1 d . . . . .
H31 H 0.5057 0.0194 0.3371 0.039 Uiso 1 1 calc R U . . .
C32 C 0.46689(14) 0.08114(16) 0.42410(13) 0.0365(5) Uani 1 1 d . . . . .
H32 H 0.4226 0.0348 0.4276 0.044 Uiso 1 1 calc R U . . .
C33 C 0.48334(15) 0.15859(16) 0.47297(13) 0.0375(5) Uani 1 1 d . . . . .
H33 H 0.4502 0.1653 0.5101 0.045 Uiso 1 1 calc R U . . .
C34 C 0.54848(13) 0.22651(15) 0.46756(12) 0.0300(4) Uani 1 1 d . . . . .
H34 H 0.5591 0.2784 0.5019 0.036 Uiso 1 1 calc R U . . .
C35 C 0.67628(12) 0.39989(13) 0.44627(10) 0.0230(4) Uani 1 1 d . . . . .
C36 C 0.59540(13) 0.45014(13) 0.43770(10) 0.0249(4) Uani 1 1 d . . . . .
H36 H 0.5413 0.4181 0.4150 0.030 Uiso 1 1 calc R U . . .
C37 C 0.59078(14) 0.54522(14) 0.46102(11) 0.0294(4) Uani 1 1 d . . . . .
H37 H 0.5344 0.5763 0.4543 0.035 Uiso 1 1 calc R U . . .
C38 C 0.66864(15) 0.59428(15) 0.49395(12) 0.0342(5) Uani 1 1 d . . . . .
H38 H 0.6662 0.6592 0.5094 0.041 Uiso 1 1 calc R U . . .
C39 C 0.74975(15) 0.54724(16) 0.50389(14) 0.0383(5) Uani 1 1 d . . . . .
H39 H 0.8035 0.5798 0.5267 0.046 Uiso 1 1 calc R U . . .
C40 C 0.75303(13) 0.45185(15) 0.48047(12) 0.0311(4) Uani 1 1 d . . . . .
H40 H 0.8096 0.4210 0.4881 0.037 Uiso 1 1 calc R U . . .
C41 C 0.68744(12) 0.31493(12) 0.32385(10) 0.0226(4) Uani 1 1 d . . . . .
C42 C 0.61234(13) 0.31483(14) 0.26376(11) 0.0260(4) Uani 1 1 d . . . . .
H42 H 0.5560 0.2969 0.2726 0.031 Uiso 1 1 calc R U . . .
C43 C 0.61656(16) 0.33981(14) 0.19193(12) 0.0331(5) Uani 1 1 d . . . . .
H43 H 0.5639 0.3378 0.1530 0.040 Uiso 1 1 calc R U . . .
C44 C 0.69678(17) 0.36753(16) 0.17677(13) 0.0391(5) Uani 1 1 d . . . . .
H44 H 0.7002 0.3837 0.1276 0.047 Uiso 1 1 calc R U . . .
C45 C 0.77243(16) 0.37126(18) 0.23513(14) 0.0425(5) Uani 1 1 d . . . . .
H45 H 0.8280 0.3916 0.2261 0.051 Uiso 1 1 calc R U . . .
C46 C 0.76701(14) 0.34548(16) 0.30625(13) 0.0344(5) Uani 1 1 d . . . . .
H46 H 0.8198 0.3487 0.3450 0.041 Uiso 1 1 calc R U . . .
B1 B 0.68313(13) 0.29248(14) 0.41003(11) 0.0205(4) Uani 1 1 d . . . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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
O2 Fe1 N1 176.07(6) . . ?
O2 Fe1 O1 86.56(6) . . ?
N1 Fe1 O1 94.51(6) . . ?
O2 Fe1 N2 93.77(6) . . ?
N1 Fe1 N2 85.50(6) . . ?
O1 Fe1 N2 174.89(6) . . ?
O2 Fe1 N3 87.86(6) . . ?
N1 Fe1 N3 88.33(6) . . ?
O1 Fe1 N3 91.50(6) . . ?
N2 Fe1 N3 93.61(6) . . ?
O2 Fe1 N4 89.76(6) . 4_566 ?
N1 Fe1 N4 94.10(6) . 4_566 ?
O1 Fe1 N4 84.28(6) . 4_566 ?
N2 Fe1 N4 90.62(6) . 4_566 ?
N3 Fe1 N4 175.27(6) . 4_566 ?
C2 O1 Fe1 125.42(12) . . ?
C11 O2 Fe1 125.50(13) . . ?
C4 N1 C6 119.72(15) . . ?
C4 N1 Fe1 126.10(13) . . ?
C6 N1 Fe1 112.73(12) . . ?
C9 N2 C7 119.45(16) . . ?
C9 N2 Fe1 126.22(14) . . ?
C7 N2 Fe1 113.72(12) . . ?
C13 N3 C14 117.11(16) . . ?
C13 N3 Fe1 118.43(13) . . ?
C14 N3 Fe1 124.15(12) . . ?
C22 N4 C21 117.70(16) . . ?
C22 N4 Fe1 124.99(13) . 4_565 ?
C21 N4 Fe1 117.24(12) . 4_565 ?
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 . . ?
O1 C2 C3 125.04(17) . . ?
O1 C2 C1 114.98(17) . . ?
C3 C2 C1 119.85(17) . . ?
C2 C3 C4 126.22(17) . . ?
C2 C3 H3 116.9 . . ?
C4 C3 H3 116.9 . . ?
N1 C4 C3 122.04(17) . . ?
N1 C4 C5 120.98(17) . . ?
C3 C4 C5 116.97(17) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 108.91(15) . . ?
N1 C6 H6A 109.9 . . ?
C7 C6 H6A 109.9 . . ?
N1 C6 H6B 109.9 . . ?
C7 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 C6 109.21(15) . . ?
N2 C7 H7A 109.8 . . ?
C6 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 122.13(19) . . ?
N2 C9 C8 120.7(2) . . ?
C10 C9 C8 117.19(19) . . ?
C11 C10 C9 125.79(19) . . ?
C11 C10 H10 117.1 . . ?
C9 C10 H10 117.1 . . ?
O2 C11 C10 125.47(19) . . ?
O2 C11 C12 113.9(2) . . ?
C10 C11 C12 120.6(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C17 123.94(17) . . ?
N3 C13 H13 118.0 . . ?
C17 C13 H13 118.0 . . ?
N3 C14 C15 122.69(17) . . ?
N3 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C16 C15 C14 119.59(18) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 118.60(18) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C13 C17 C16 117.95(17) . . ?
C13 C17 C18 117.88(16) . . ?
C16 C17 C18 124.09(17) . . ?
C22 C18 C19 118.01(16) . . ?
C22 C18 C17 122.55(16) . . ?
C19 C18 C17 119.44(17) . . ?
C20 C19 C18 118.91(18) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C21 C20 C19 119.41(18) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
N4 C21 C20 122.63(17) . . ?
N4 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
N4 C22 C18 123.29(16) . . ?
N4 C22 H22 118.4 . . ?
C18 C22 H22 118.4 . . ?
C28 C23 C24 114.93(17) . . ?
C28 C23 B1 121.10(17) . . ?
C24 C23 B1 123.70(17) . . ?
C23 C24 C25 122.3(2) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 118.42(19) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
C26 C27 C28 120.4(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 123.1(2) . . ?
C27 C28 H28 118.4 . . ?
C23 C28 H28 118.4 . . ?
C34 C29 C30 115.48(17) . . ?
C34 C29 B1 124.51(17) . . ?
C30 C29 B1 119.61(16) . . ?
C31 C30 C29 122.59(19) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 119.19(19) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 122.6(2) . . ?
C33 C34 H34 118.7 . . ?
C29 C34 H34 118.7 . . ?
C40 C35 C36 115.13(17) . . ?
C40 C35 B1 121.55(16) . . ?
C36 C35 B1 122.92(15) . . ?
C37 C36 C35 122.94(18) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C38 C37 C36 119.97(19) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 118.97(19) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C38 C39 C40 120.25(19) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C35 122.74(19) . . ?
C39 C40 H40 118.6 . . ?
C35 C40 H40 118.6 . . ?
C46 C41 C42 114.64(18) . . ?
C46 C41 B1 121.18(17) . . ?
C42 C41 B1 123.89(16) . . ?
C43 C42 C41 122.98(19) . . ?
C43 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
C44 C43 C42 120.4(2) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 118.5(2) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C46 C45 C44 120.2(2) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C41 123.2(2) . . ?
C45 C46 H46 118.4 . . ?
C41 C46 H46 118.4 . . ?
C41 B1 C29 111.30(14) . . ?
C41 B1 C35 104.09(14) . . ?
C29 B1 C35 113.83(15) . . ?
C41 B1 C23 112.71(15) . . ?
C29 B1 C23 104.08(14) . . ?
C35 B1 C23 111.09(14) . . ?
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 O2 1.9010(13) . ?
Fe1 N1 1.9116(15) . ?
Fe1 O1 1.9124(12) . ?
Fe1 N2 1.9212(15) . ?
Fe1 N3 2.0476(16) . ?
Fe1 N4 2.0487(16) 4_566 ?
O1 C2 1.295(2) . ?
O2 C11 1.291(2) . ?
N1 C4 1.320(2) . ?
N1 C6 1.470(2) . ?
N2 C9 1.321(2) . ?
N2 C7 1.473(3) . ?
N3 C13 1.342(2) . ?
N3 C14 1.347(2) . ?
N4 C22 1.346(2) . ?
N4 C21 1.347(2) . ?
N4 Fe1 2.0488(16) 4_565 ?
C1 C2 1.515(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.378(3) . ?
C3 C4 1.421(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.505(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.517(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.514(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.415(3) . ?
C10 C11 1.378(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.508(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C17 1.392(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.484(2) . ?
C18 C22 1.393(3) . ?
C18 C19 1.395(3) . ?
C19 C20 1.384(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.399(3) . ?
C23 C24 1.401(3) . ?
C23 B1 1.651(3) . ?
C24 C25 1.402(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.399(3) . ?
C29 C30 1.408(3) . ?
C29 B1 1.645(3) . ?
C30 C31 1.399(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.402(3) . ?
C35 C36 1.402(3) . ?
C35 B1 1.650(3) . ?
C36 C37 1.397(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.399(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.402(3) . ?
C41 C42 1.403(3) . ?
C41 B1 1.640(3) . ?
C42 C43 1.389(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O1 C2 C3 -5.1(3) . . . . ?
Fe1 O1 C2 C1 179.11(13) . . . . ?
O1 C2 C3 C4 -1.3(3) . . . . ?
C1 C2 C3 C4 174.29(19) . . . . ?
C6 N1 C4 C3 -173.95(17) . . . . ?
Fe1 N1 C4 C3 -8.8(3) . . . . ?
C6 N1 C4 C5 5.2(3) . . . . ?
Fe1 N1 C4 C5 170.43(15) . . . . ?
C2 C3 C4 N1 8.7(3) . . . . ?
C2 C3 C4 C5 -170.5(2) . . . . ?
C4 N1 C6 C7 -161.57(17) . . . . ?
Fe1 N1 C6 C7 31.37(19) . . . . ?
C9 N2 C7 C6 -167.12(17) . . . . ?
Fe1 N2 C7 C6 21.3(2) . . . . ?
N1 C6 C7 N2 -33.1(2) . . . . ?
C7 N2 C9 C10 -175.26(19) . . . . ?
Fe1 N2 C9 C10 -4.8(3) . . . . ?
C7 N2 C9 C8 4.5(3) . . . . ?
Fe1 N2 C9 C8 174.89(15) . . . . ?
N2 C9 C10 C11 -1.7(3) . . . . ?
C8 C9 C10 C11 178.6(2) . . . . ?
Fe1 O2 C11 C10 9.2(3) . . . . ?
Fe1 O2 C11 C12 -168.63(15) . . . . ?
C9 C10 C11 O2 -0.6(4) . . . . ?
C9 C10 C11 C12 177.0(2) . . . . ?
C14 N3 C13 C17 -3.2(3) . . . . ?
Fe1 N3 C13 C17 170.71(14) . . . . ?
C13 N3 C14 C15 0.3(3) . . . . ?
Fe1 N3 C14 C15 -173.25(15) . . . . ?
N3 C14 C15 C16 2.0(3) . . . . ?
C14 C15 C16 C17 -1.4(3) . . . . ?
N3 C13 C17 C16 3.7(3) . . . . ?
N3 C13 C17 C18 -173.02(17) . . . . ?
C15 C16 C17 C13 -1.3(3) . . . . ?
C15 C16 C17 C18 175.25(18) . . . . ?
C13 C17 C18 C22 -145.35(18) . . . . ?
C16 C17 C18 C22 38.1(3) . . . . ?
C13 C17 C18 C19 35.5(2) . . . . ?
C16 C17 C18 C19 -141.08(19) . . . . ?
C22 C18 C19 C20 -0.6(3) . . . . ?
C17 C18 C19 C20 178.67(16) . . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
C22 N4 C21 C20 -2.2(3) . . . . ?
Fe1 N4 C21 C20 -179.14(15) 4_565 . . . ?
C19 C20 C21 N4 2.6(3) . . . . ?
C21 N4 C22 C18 0.4(2) . . . . ?
Fe1 N4 C22 C18 177.05(12) 4_565 . . . ?
C19 C18 C22 N4 1.0(3) . . . . ?
C17 C18 C22 N4 -178.21(15) . . . . ?
C28 C23 C24 C25 -0.5(3) . . . . ?
B1 C23 C24 C25 -174.58(18) . . . . ?
C23 C24 C25 C26 -1.5(3) . . . . ?
C24 C25 C26 C27 2.2(3) . . . . ?
C25 C26 C27 C28 -0.9(3) . . . . ?
C26 C27 C28 C23 -1.2(3) . . . . ?
C24 C23 C28 C27 1.8(3) . . . . ?
B1 C23 C28 C27 176.09(19) . . . . ?
C34 C29 C30 C31 -0.3(3) . . . . ?
B1 C29 C30 C31 172.84(16) . . . . ?
C29 C30 C31 C32 1.1(3) . . . . ?
C30 C31 C32 C33 -0.9(3) . . . . ?
C31 C32 C33 C34 0.0(3) . . . . ?
C32 C33 C34 C29 0.7(3) . . . . ?
C30 C29 C34 C33 -0.6(3) . . . . ?
B1 C29 C34 C33 -173.35(19) . . . . ?
C40 C35 C36 C37 0.3(3) . . . . ?
B1 C35 C36 C37 -172.53(18) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C36 C37 C38 C39 -0.8(3) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C38 C39 C40 C35 0.2(4) . . . . ?
C36 C35 C40 C39 -0.5(3) . . . . ?
B1 C35 C40 C39 172.4(2) . . . . ?
C46 C41 C42 C43 2.1(3) . . . . ?
B1 C41 C42 C43 175.91(17) . . . . ?
C41 C42 C43 C44 -0.8(3) . . . . ?
C42 C43 C44 C45 -1.0(3) . . . . ?
C43 C44 C45 C46 1.5(4) . . . . ?
C44 C45 C46 C41 -0.1(4) . . . . ?
C42 C41 C46 C45 -1.6(3) . . . . ?
B1 C41 C46 C45 -175.7(2) . . . . ?
C46 C41 B1 C29 -158.40(17) . . . . ?
C42 C41 B1 C29 28.1(2) . . . . ?
C46 C41 B1 C35 78.6(2) . . . . ?
C42 C41 B1 C35 -94.88(19) . . . . ?
C46 C41 B1 C23 -41.9(2) . . . . ?
C42 C41 B1 C23 144.64(17) . . . . ?
C34 C29 B1 C41 -145.31(18) . . . . ?
C30 C29 B1 C41 42.2(2) . . . . ?
C34 C29 B1 C35 -28.1(2) . . . . ?
C30 C29 B1 C35 159.43(16) . . . . ?
C34 C29 B1 C23 93.0(2) . . . . ?
C30 C29 B1 C23 -79.48(19) . . . . ?
C40 C35 B1 C41 -89.5(2) . . . . ?
C36 C35 B1 C41 82.8(2) . . . . ?
C40 C35 B1 C29 149.13(18) . . . . ?
C36 C35 B1 C29 -38.5(2) . . . . ?
C40 C35 B1 C23 32.0(2) . . . . ?
C36 C35 B1 C23 -155.62(17) . . . . ?
C28 C23 B1 C41 159.43(17) . . . . ?
C24 C23 B1 C41 -26.8(2) . . . . ?
C28 C23 B1 C29 -79.8(2) . . . . ?
C24 C23 B1 C29 93.9(2) . . . . ?
C28 C23 B1 C35 43.1(2) . . . . ?
C24 C23 B1 C35 -143.18(18) . . . . ?
