#------------------------------------------------------------------------------
#$Date: 2020-08-07 00:57:20 +0300 (Fri, 07 Aug 2020) $
#$Revision: 255123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/88/1558800.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_1558800
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                 103.392(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.4749(7)
_cell_length_b                   13.9637(6)
_cell_length_c                   18.8880(9)
_cell_measurement_reflns_used    32310
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.05
_cell_volume                     3970.5(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      300
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_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  0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37317
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.456
_diffrn_reflns_theta_min         3.048
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1588.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     491
_refine_ls_number_reflns         9057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0619P)²+1.4123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7592
_reflns_number_total             9057
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            CrystalStructure300K_1.cif
_cod_data_source_block           User-defined
_cod_database_code               1558800
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 0.68400(2) 0.15378(2) 0.70865(2) 0.03707(9) Uani 1 1 d . . . . .
O1 O 0.59489(9) 0.24519(10) 0.66317(7) 0.0486(3) Uani 1 1 d . . . . .
O2 O 0.60974(10) 0.04194(11) 0.69336(8) 0.0539(4) Uani 1 1 d . . . . .
N1 N 0.77781(11) 0.25767(11) 0.72738(9) 0.0441(3) Uani 1 1 d . . . . .
N2 N 0.78607(12) 0.07469(12) 0.76823(9) 0.0480(4) Uani 1 1 d . . . . .
N3 N 0.63615(10) 0.18502(11) 0.80714(8) 0.0418(3) Uani 1 1 d . . . . .
N4 N 0.71729(11) 0.37545(11) 1.10428(9) 0.0446(4) Uani 1 1 d . . . . .
C1 C 0.5191(2) 0.3858(2) 0.61313(17) 0.0833(9) Uani 1 1 d . . . . .
H1A H 0.4728 0.3762 0.6386 0.100 Uiso 1 1 calc R U . . .
H1B H 0.5010 0.3595 0.5650 0.100 Uiso 1 1 calc R U . . .
H1C H 0.5302 0.4531 0.6100 0.100 Uiso 1 1 calc R U . . .
C2 C 0.60302(16) 0.33625(15) 0.65380(12) 0.0538(5) Uani 1 1 d . . . . .
C3 C 0.67982(18) 0.38510(16) 0.67433(14) 0.0664(6) Uani 1 1 d . . . . .
H3 H 0.6764 0.4510 0.6672 0.080 Uiso 1 1 calc R U . . .
C4 C 0.76553(16) 0.34753(14) 0.70558(12) 0.0532(5) Uani 1 1 d . . . . .
C5 C 0.8421(2) 0.4153(2) 0.71116(18) 0.0858(9) Uani 1 1 d . . . . .
H5A H 0.8849 0.3878 0.6876 0.103 Uiso 1 1 calc R U . . .
H5B H 0.8694 0.4267 0.7615 0.103 Uiso 1 1 calc R U . . .
H5C H 0.8210 0.4747 0.6880 0.103 Uiso 1 1 calc R U . . .
C6 C 0.86778(15) 0.22013(19) 0.75240(15) 0.0653(6) Uani 1 1 d . . . . .
H6A H 0.9053 0.2681 0.7816 0.078 Uiso 1 1 calc R U . . .
H6B H 0.8923 0.2055 0.7108 0.078 Uiso 1 1 calc R U . . .
C7 C 0.86675(16) 0.13128(19) 0.79690(15) 0.0689(7) Uani 1 1 d . . . . .
H7A H 0.9187 0.0928 0.7962 0.083 Uiso 1 1 calc R U . . .
H7B H 0.8692 0.1489 0.8470 0.083 Uiso 1 1 calc R U . . .
C8 C 0.8585(2) -0.0607(2) 0.84211(17) 0.0929(10) Uani 1 1 d . . . . .
H8A H 0.8709 -0.0282 0.8882 0.111 Uiso 1 1 calc R U . . .
H8B H 0.9097 -0.0574 0.8216 0.111 Uiso 1 1 calc R U . . .
H8C H 0.8445 -0.1265 0.8490 0.111 Uiso 1 1 calc R U . . .
C9 C 0.78043(19) -0.01327(16) 0.79109(12) 0.0611(6) Uani 1 1 d . . . . .
C10 C 0.7024(2) -0.06802(17) 0.77035(14) 0.0735(7) Uani 1 1 d . . . . .
H10 H 0.7046 -0.1296 0.7895 0.088 Uiso 1 1 calc R U . . .
C11 C 0.62414(19) -0.04130(16) 0.72551(13) 0.0636(6) Uani 1 1 d . . . . .
C12 C 0.5451(3) -0.1069(2) 0.70970(18) 0.0972(11) Uani 1 1 d . . . . .
H12A H 0.5272 -0.1182 0.6582 0.117 Uiso 1 1 calc R U . . .
H12B H 0.4971 -0.0777 0.7261 0.117 Uiso 1 1 calc R U . . .
H12C H 0.5606 -0.1666 0.7346 0.117 Uiso 1 1 calc R U . . .
C13 C 0.55904(13) 0.14574(15) 0.81324(12) 0.0510(5) Uani 1 1 d . . . . .
H13 H 0.5300 0.1041 0.7770 0.061 Uiso 1 1 calc R U . . .
C14 C 0.52129(14) 0.16455(15) 0.87084(13) 0.0534(5) Uani 1 1 d . . . . .
H14 H 0.4685 0.1348 0.8738 0.064 Uiso 1 1 calc R U . . .
C15 C 0.56210(13) 0.22746(14) 0.92383(11) 0.0463(4) Uani 1 1 d . . . . .
H15 H 0.5365 0.2421 0.9625 0.056 Uiso 1 1 calc R U . . .
C16 C 0.64247(12) 0.26937(12) 0.91924(10) 0.0402(4) Uani 1 1 d . . . . .
C17 C 0.68953(13) 0.33523(12) 0.97708(10) 0.0407(4) Uani 1 1 d . . . . .
C18 C 0.68175(14) 0.31906(14) 1.04767(11) 0.0476(4) Uani 1 1 d . . . . .
H18 H 0.6498 0.2656 1.0563 0.057 Uiso 1 1 calc R U . . .
C19 C 0.76492(15) 0.45038(15) 1.09100(12) 0.0527(5) Uani 1 1 d . . . . .
H19 H 0.7903 0.4905 1.1295 0.063 Uiso 1 1 calc R U . . .
C20 C 0.77810(17) 0.47099(17) 1.02316(13) 0.0606(6) Uani 1 1 d . . . . .
H20 H 0.8128 0.5231 1.0164 0.073 Uiso 1 1 calc R U . . .
C21 C 0.73925(15) 0.41334(15) 0.96501(12) 0.0521(5) Uani 1 1 d . . . . .
H21 H 0.7464 0.4268 0.9185 0.062 Uiso 1 1 calc R U . . .
C22 C 0.67640(12) 0.24570(13) 0.85976(10) 0.0408(4) Uani 1 1 d . . . . .
H22 H 0.7299 0.2733 0.8560 0.049 Uiso 1 1 calc R U . . .
C23 C 1.18118(13) 0.10007(14) 0.94769(11) 0.0443(4) Uani 1 1 d . . . . .
C24 C 1.25685(15) 0.04789(17) 0.98061(15) 0.0645(6) Uani 1 1 d . . . . .
H24 H 1.3122 0.0770 0.9870 0.077 Uiso 1 1 calc R U . . .
C25 C 1.25251(19) -0.04626(19) 1.00421(19) 0.0813(8) Uani 1 1 d . . . . .
H25 H 1.3045 -0.0785 1.0258 0.098 Uiso 1 1 calc R U . . .
C26 C 1.1727(2) -0.09153(18) 0.99595(16) 0.0733(7) Uani 1 1 d . . . . .
H26 H 1.1700 -0.1543 1.0118 0.088 Uiso 1 1 calc R U . . .
C27 C 1.09646(17) -0.04331(17) 0.96397(14) 0.0616(6) Uani 1 1 d . . . . .
H27 H 1.0416 -0.0733 0.9579 0.074 Uiso 1 1 calc R U . . .
C28 C 1.10141(14) 0.05083(15) 0.94051(12) 0.0511(5) Uani 1 1 d . . . . .
H28 H 1.0489 0.0822 0.9190 0.061 Uiso 1 1 calc R U . . .
C29 C 1.19207(12) 0.18609(13) 0.82844(11) 0.0420(4) Uani 1 1 d . . . . .
C30 C 1.27068(16) 0.15960(18) 0.80951(14) 0.0625(6) Uani 1 1 d . . . . .
H30 H 1.3227 0.1578 0.8459 0.075 Uiso 1 1 calc R U . . .
C31 C 1.2751(2) 0.1358(2) 0.73934(17) 0.0787(8) Uani 1 1 d . . . . .
H31 H 1.3294 0.1190 0.7297 0.094 Uiso 1 1 calc R U . . .
C32 C 1.2000(2) 0.1369(2) 0.68390(16) 0.0768(8) Uani 1 1 d . . . . .
H32 H 1.2029 0.1223 0.6365 0.092 Uiso 1 1 calc R U . . .
C33 C 1.12051(19) 0.16006(17) 0.70008(14) 0.0648(6) Uani 1 1 d . . . . .
H33 H 1.0687 0.1598 0.6635 0.078 Uiso 1 1 calc R U . . .
C34 C 1.11701(14) 0.18377(16) 0.77064(12) 0.0519(5) Uani 1 1 d . . . . .
H34 H 1.0622 0.1988 0.7800 0.062 Uiso 1 1 calc R U . . .
C35 C 1.10426(12) 0.27768(13) 0.91735(11) 0.0430(4) Uani 1 1 d . . . . .
C36 C 1.08362(14) 0.35599(14) 0.86965(13) 0.0505(5) Uani 1 1 d . . . . .
H36 H 1.1144 0.3627 0.8331 0.061 Uiso 1 1 calc R U . . .
C37 C 1.01965(15) 0.42372(16) 0.87450(15) 0.0646(6) Uani 1 1 d . . . . .
H37 H 1.0088 0.4750 0.8422 0.077 Uiso 1 1 calc R U . . .
C38 C 0.97235(17) 0.4144(2) 0.92764(18) 0.0780(8) Uani 1 1 d . . . . .
H38 H 0.9286 0.4588 0.9310 0.094 Uiso 1 1 calc R U . . .
C39 C 0.99027(19) 0.3393(2) 0.97542(18) 0.0821(9) Uani 1 1 d . . . . .
H39 H 0.9586 0.3328 1.0114 0.099 Uiso 1 1 calc R U . . .
C40 C 1.05608(16) 0.27206(19) 0.97050(14) 0.0631(6) Uani 1 1 d . . . . .
H40 H 1.0677 0.2222 1.0040 0.076 Uiso 1 1 calc R U . . .
C41 C 1.27609(12) 0.26593(14) 0.95917(11) 0.0432(4) Uani 1 1 d . . . . .
C42 C 1.32622(14) 0.32845(16) 0.92697(13) 0.0526(5) Uani 1 1 d . . . . .
H42 H 1.3126 0.3337 0.8765 0.063 Uiso 1 1 calc R U . . .
C43 C 1.39581(15) 0.38331(18) 0.96720(15) 0.0636(6) Uani 1 1 d . . . . .
H43 H 1.4268 0.4246 0.9434 0.076 Uiso 1 1 calc R U . . .
C44 C 1.41879(15) 0.3767(2) 1.04167(16) 0.0686(7) Uani 1 1 d . . . . .
H44 H 1.4660 0.4121 1.0687 0.082 Uiso 1 1 calc R U . . .
C45 C 1.37077(18) 0.3169(2) 1.07540(14) 0.0732(7) Uani 1 1 d . . . . .
H45 H 1.3853 0.3118 1.1259 0.088 Uiso 1 1 calc R U . . .
C46 C 1.30051(16) 0.26375(19) 1.03486(12) 0.0606(6) Uani 1 1 d . . . . .
H46 H 1.2683 0.2249 1.0595 0.073 Uiso 1 1 calc R U . . .
B1 B 1.18836(13) 0.20720(15) 0.91314(12) 0.0400(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 O1 97.47(6) . . ?
O2 Fe1 N1 171.37(7) . . ?
O1 Fe1 N1 90.76(7) . . ?
O2 Fe1 N2 90.15(7) . . ?
O1 Fe1 N2 170.68(6) . . ?
N1 Fe1 N2 81.91(7) . . ?
O2 Fe1 N4 88.30(6) . 4_565 ?
O1 Fe1 N4 90.88(6) . 4_565 ?
N1 Fe1 N4 88.98(6) . 4_565 ?
N2 Fe1 N4 94.72(7) . 4_565 ?
O2 Fe1 N3 88.94(6) . . ?
O1 Fe1 N3 84.23(6) . . ?
N1 Fe1 N3 94.49(6) . . ?
N2 Fe1 N3 90.58(6) . . ?
N4 Fe1 N3 174.03(6) 4_565 . ?
C2 O1 Fe1 128.98(14) . . ?
C11 O2 Fe1 128.45(15) . . ?
C4 N1 C6 119.98(18) . . ?
C4 N1 Fe1 125.50(15) . . ?
C6 N1 Fe1 112.99(14) . . ?
C9 N2 C7 119.8(2) . . ?
C9 N2 Fe1 125.93(17) . . ?
C7 N2 Fe1 113.28(14) . . ?
C13 N3 C22 117.58(17) . . ?
C13 N3 Fe1 118.14(13) . . ?
C22 N3 Fe1 124.14(13) . . ?
C19 N4 C18 116.92(17) . . ?
C19 N4 Fe1 124.76(13) . 4_566 ?
C18 N4 Fe1 118.08(13) . 4_566 ?
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 124.4(2) . . ?
O1 C2 C1 114.8(2) . . ?
C3 C2 C1 120.7(2) . . ?
C2 C3 C4 127.5(2) . . ?
C2 C3 H3 116.2 . . ?
C4 C3 H3 116.2 . . ?
N1 C4 C3 122.2(2) . . ?
N1 C4 C5 121.5(2) . . ?
C3 C4 C5 116.2(2) . . ?
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 110.19(19) . . ?
N1 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C6 110.87(18) . . ?
N2 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
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 122.4(2) . . ?
N2 C9 C8 121.0(3) . . ?
C10 C9 C8 116.6(2) . . ?
C11 C10 C9 127.4(2) . . ?
C11 C10 H10 116.3 . . ?
C9 C10 H10 116.3 . . ?
O2 C11 C10 124.4(2) . . ?
O2 C11 C12 114.0(3) . . ?
C10 C11 C12 121.6(3) . . ?
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 C14 122.63(19) . . ?
N3 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C14 C13 119.47(19) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 119.34(19) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C22 C16 C15 117.44(17) . . ?
C22 C16 C17 122.10(17) . . ?
C15 C16 C17 120.45(17) . . ?
C21 C17 C18 117.58(18) . . ?
C21 C17 C16 124.33(18) . . ?
C18 C17 C16 118.08(17) . . ?
N4 C18 C17 124.17(18) . . ?
N4 C18 H18 117.9 . . ?
C17 C18 H18 117.9 . . ?
N4 C19 C20 123.13(19) . . ?
N4 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C19 C20 C21 119.2(2) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C17 119.0(2) . . ?
C20 C21 H21 120.5 . . ?
C17 C21 H21 120.5 . . ?
N3 C22 C16 123.51(17) . . ?
N3 C22 H22 118.2 . . ?
C16 C22 H22 118.2 . . ?
C28 C23 C24 114.76(19) . . ?
C28 C23 B1 123.37(16) . . ?
C24 C23 B1 121.60(18) . . ?
C25 C24 C23 122.4(2) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.1(2) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 119.9(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 123.2(2) . . ?
C23 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
C30 C29 C34 114.2(2) . . ?
C30 C29 B1 121.81(18) . . ?
C34 C29 B1 123.72(17) . . ?
C31 C30 C29 123.3(2) . . ?
C31 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 118.5(2) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C32 C33 C34 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 123.1(2) . . ?
C33 C34 H34 118.5 . . ?
C29 C34 H34 118.5 . . ?
C40 C35 C36 115.35(19) . . ?
C40 C35 B1 124.41(19) . . ?
C36 C35 B1 119.89(18) . . ?
C37 C36 C35 123.2(2) . . ?
C37 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C38 C37 C36 119.4(2) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C39 C38 C37 119.4(2) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 120.5(3) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C35 C40 C39 122.1(3) . . ?
C35 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C46 C41 C42 114.50(19) . . ?
C46 C41 B1 121.65(18) . . ?
C42 C41 B1 123.56(18) . . ?
C43 C42 C41 122.9(2) . . ?
C43 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
C44 C43 C42 120.4(2) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 118.6(2) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
C44 C45 C46 120.6(2) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 123.1(2) . . ?
C45 C46 H46 118.5 . . ?
C41 C46 H46 118.5 . . ?
C29 B1 C23 104.13(15) . . ?
C29 B1 C35 111.14(15) . . ?
C23 B1 C35 113.39(15) . . ?
C29 B1 C41 113.12(15) . . ?
C23 B1 C41 111.44(15) . . ?
C35 B1 C41 103.89(15) . . ?
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 1.9206(14) . ?
Fe1 O1 1.9288(13) . ?
Fe1 N1 2.0247(16) . ?
Fe1 N2 2.0390(17) . ?
Fe1 N4 2.1883(17) 4_565 ?
Fe1 N3 2.1994(16) . ?
O1 C2 1.294(3) . ?
O2 C11 1.306(3) . ?
N1 C4 1.321(3) . ?
N1 C6 1.460(3) . ?
N2 C9 1.312(3) . ?
N2 C7 1.471(3) . ?
N3 C13 1.342(3) . ?
N3 C22 1.344(2) . ?
N4 C19 1.337(3) . ?
N4 C18 1.339(2) . ?
N4 Fe1 2.1883(17) 4_566 ?
C1 C2 1.515(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.347(4) . ?
C3 C4 1.421(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.501(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.501(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.512(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.406(4) . ?
C10 C11 1.360(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.501(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.374(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(3) . ?
C15 H15 0.9300 . ?
C16 C22 1.386(3) . ?
C16 C17 1.484(3) . ?
C17 C21 1.384(3) . ?
C17 C18 1.385(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.392(3) . ?
C23 C24 1.397(3) . ?
C23 B1 1.646(3) . ?
C24 C25 1.395(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.364(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.371(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.395(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.395(3) . ?
C29 C34 1.398(3) . ?
C29 B1 1.641(3) . ?
C30 C31 1.383(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.372(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.374(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.384(3) . ?
C35 C36 1.406(3) . ?
C35 B1 1.648(3) . ?
C36 C37 1.387(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.379(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.370(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.404(3) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C46 1.392(3) . ?
C41 C42 1.397(3) . ?
C41 B1 1.651(3) . ?
C42 C43 1.395(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.372(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.369(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.391(3) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
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 1.2(3) . . . . ?
Fe1 O1 C2 C1 177.90(17) . . . . ?
O1 C2 C3 C4 3.7(4) . . . . ?
C1 C2 C3 C4 -172.7(3) . . . . ?
C6 N1 C4 C3 173.9(2) . . . . ?
Fe1 N1 C4 C3 9.0(3) . . . . ?
C6 N1 C4 C5 -4.8(3) . . . . ?
Fe1 N1 C4 C5 -169.72(19) . . . . ?
C2 C3 C4 N1 -9.2(4) . . . . ?
C2 C3 C4 C5 169.6(3) . . . . ?
C4 N1 C6 C7 160.9(2) . . . . ?
Fe1 N1 C6 C7 -32.4(3) . . . . ?
C9 N2 C7 C6 167.6(2) . . . . ?
Fe1 N2 C7 C6 -23.0(3) . . . . ?
N1 C6 C7 N2 35.5(3) . . . . ?
C7 N2 C9 C10 174.6(2) . . . . ?
Fe1 N2 C9 C10 6.6(3) . . . . ?
C7 N2 C9 C8 -5.0(4) . . . . ?
Fe1 N2 C9 C8 -173.00(19) . . . . ?
N2 C9 C10 C11 0.3(4) . . . . ?
C8 C9 C10 C11 179.9(3) . . . . ?
Fe1 O2 C11 C10 -9.3(3) . . . . ?
Fe1 O2 C11 C12 169.87(17) . . . . ?
C9 C10 C11 O2 0.8(4) . . . . ?
C9 C10 C11 C12 -178.3(3) . . . . ?
C22 N3 C13 C14 -0.7(3) . . . . ?
Fe1 N3 C13 C14 -176.71(17) . . . . ?
N3 C13 C14 C15 1.5(3) . . . . ?
C13 C14 C15 C16 -1.6(3) . . . . ?
C14 C15 C16 C22 1.0(3) . . . . ?
C14 C15 C16 C17 -178.00(18) . . . . ?
C22 C16 C17 C21 34.7(3) . . . . ?
C15 C16 C17 C21 -146.4(2) . . . . ?
C22 C16 C17 C18 -146.79(19) . . . . ?
C15 C16 C17 C18 32.1(3) . . . . ?
C19 N4 C18 C17 -1.7(3) . . . . ?
Fe1 N4 C18 C17 172.99(16) 4_566 . . . ?
C21 C17 C18 N4 1.8(3) . . . . ?
C16 C17 C18 N4 -176.80(18) . . . . ?
C18 N4 C19 C20 0.1(3) . . . . ?
Fe1 N4 C19 C20 -174.22(18) 4_566 . . . ?
N4 C19 C20 C21 1.4(4) . . . . ?
C19 C20 C21 C17 -1.3(4) . . . . ?
C18 C17 C21 C20 -0.2(3) . . . . ?
C16 C17 C21 C20 178.3(2) . . . . ?
C13 N3 C22 C16 0.0(3) . . . . ?
Fe1 N3 C22 C16 175.74(13) . . . . ?
C15 C16 C22 N3 -0.1(3) . . . . ?
C17 C16 C22 N3 178.81(16) . . . . ?
C28 C23 C24 C25 0.1(4) . . . . ?
B1 C23 C24 C25 -174.0(3) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C24 C23 C28 C27 -0.1(3) . . . . ?
B1 C23 C28 C27 173.9(2) . . . . ?
C26 C27 C28 C23 0.1(4) . . . . ?
C34 C29 C30 C31 1.9(4) . . . . ?
B1 C29 C30 C31 176.1(2) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C30 C31 C32 C33 -1.4(5) . . . . ?
C31 C32 C33 C34 1.4(4) . . . . ?
C32 C33 C34 C29 0.3(4) . . . . ?
C30 C29 C34 C33 -1.9(3) . . . . ?
B1 C29 C34 C33 -175.9(2) . . . . ?
C40 C35 C36 C37 0.0(3) . . . . ?
B1 C35 C36 C37 -173.52(18) . . . . ?
C35 C36 C37 C38 -0.9(3) . . . . ?
C36 C37 C38 C39 1.0(4) . . . . ?
C37 C38 C39 C40 -0.1(4) . . . . ?
C36 C35 C40 C39 1.0(3) . . . . ?
B1 C35 C40 C39 174.1(2) . . . . ?
C38 C39 C40 C35 -0.9(4) . . . . ?
C46 C41 C42 C43 0.8(3) . . . . ?
B1 C41 C42 C43 174.8(2) . . . . ?
C41 C42 C43 C44 0.9(4) . . . . ?
C42 C43 C44 C45 -1.4(4) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C44 C45 C46 C41 1.5(4) . . . . ?
C42 C41 C46 C45 -1.9(3) . . . . ?
B1 C41 C46 C45 -176.0(2) . . . . ?
C30 C29 B1 C23 -81.3(2) . . . . ?
C34 C29 B1 C23 92.3(2) . . . . ?
C30 C29 B1 C35 156.31(19) . . . . ?
C34 C29 B1 C35 -30.1(3) . . . . ?
C30 C29 B1 C41 39.9(3) . . . . ?
C34 C29 B1 C41 -146.52(18) . . . . ?
C28 C23 B1 C29 -83.8(2) . . . . ?
C24 C23 B1 C29 89.8(2) . . . . ?
C28 C23 B1 C35 37.1(3) . . . . ?
C24 C23 B1 C35 -149.2(2) . . . . ?
C28 C23 B1 C41 153.93(19) . . . . ?
C24 C23 B1 C41 -32.4(3) . . . . ?
C40 C35 B1 C29 146.2(2) . . . . ?
C36 C35 B1 C29 -40.9(2) . . . . ?
C40 C35 B1 C23 29.3(3) . . . . ?
C36 C35 B1 C23 -157.84(17) . . . . ?
C40 C35 B1 C41 -91.9(2) . . . . ?
C36 C35 B1 C41 81.0(2) . . . . ?
C46 C41 B1 C29 -158.62(19) . . . . ?
C42 C41 B1 C29 27.8(2) . . . . ?
C46 C41 B1 C23 -41.7(2) . . . . ?
C42 C41 B1 C23 144.76(19) . . . . ?
C46 C41 B1 C35 80.7(2) . . . . ?
C42 C41 B1 C35 -92.8(2) . . . . ?
