#------------------------------------------------------------------------------
#$Date: 2025-08-20 23:21:57 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301837 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/13/4311303.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_4311303
loop_
_publ_author_name
'Yukinari Sunatsuki'
'Hiromi Ohta'
'Masaaki Kojima'
'Yuichi Ikuta'
'Yoshiyuki Goto'
'Naohide Matsumoto'
'Seiichiro Iijima'
'Haruo Akashi'
'Sumio Kaizaki'
'Françoise Dahan'
'Jean-Pierre Tuchagues'
_publ_contact_author_address     Japan
_publ_contact_author_email       kojima@cc.okayama-u.ac.jp
_publ_contact_author_fax         +81-86-251-7842
_publ_contact_author_name        'Masaaki KOJIMA'
_publ_contact_author_phone       +81-86-251-7842
_publ_section_title
;
 Supramolecular Spin-Crossover Iron Complexes Based on
 Imidazole-Imidazolate Hydrogen Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4154
_journal_page_last               4171
_journal_paper_doi               10.1021/ic0498384
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C36 H45 B2 F8 Fe2 N20'
_chemical_formula_weight         1043.24
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.9678(11)
_cell_length_b                   11.9678(11)
_cell_length_c                   28.5739(14)
_cell_measurement_temperature    300(2)
_cell_volume                     3544.3(5)
_computing_cell_refinement       'CRYSALISRED 169, Oxford-Diffraction, 2001'
_computing_data_collection       'CRYSALIS 169, Oxford-Diffraction, 2001'
_computing_data_reduction        'CRYSALISRED 169, Oxford-Diffraction, 2001'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Oxford-Diffraction Xcalibur'
_diffrn_measurement_method       'ω,φ scans'
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            30694
_diffrn_reflns_theta_full        30.35
_diffrn_reflns_theta_max         30.35
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Dark-Red
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1605
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         13001
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0476P)²+0.1065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                9255
_reflns_number_total             13001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0498384si20040401_112019_07.cif
_cod_data_source_block           bf300
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.1065P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.1065P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4311303
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.0000 1.0000 0.456852(17) 0.02400(13) Uani 1 d S . .
N1 N 0.83582(18) 0.95793(19) 0.42316(6) 0.0304(4) Uani 1 d . . .
N2 N 0.87708(19) 0.85765(18) 0.49601(6) 0.0321(4) Uani 1 d . . .
N3 N 0.7497(2) 0.7179(2) 0.55077(7) 0.0413(5) Uani 1 d . . .
N4 N 1.0000 1.0000 0.34478(15) 0.0396(9) Uani 1 d S . .
C1 C 0.7291(3) 0.8660(3) 0.44327(9) 0.0352(6) Uani 1 d . . .
H1 H 0.6470 0.8400 0.4317 0.039 Uiso 1 calc R . .
C2 C 0.7500(2) 0.8114(2) 0.48335(8) 0.0363(5) Uani 1 d . . .
C3 C 0.6744(3) 0.7225(3) 0.51743(9) 0.0463(6) Uani 1 d . . .
H3 H 0.5848 0.6738 0.5170 0.051 Uiso 1 calc R . .
C4 C 0.8733(3) 0.7996(2) 0.53618(8) 0.0409(6) Uani 1 d . . .
H4 H 0.9463 0.8131 0.5525 0.045 Uiso 1 calc R . .
C5 C 0.8255(3) 1.0220(3) 0.38147(8) 0.0381(5) Uani 1 d . . .
H5A H 0.8774 1.1147 0.3853 0.042 Uiso 1 calc R . .
H5B H 0.7365 1.0003 0.3771 0.042 Uiso 1 calc R . .
C6 C 0.8713(2) 0.9804(3) 0.33829(8) 0.0389(5) Uani 1 d . . .
H6A H 0.8119 0.8899 0.3320 0.043 Uiso 1 calc R . .
H6B H 0.8709 1.0297 0.3114 0.043 Uiso 1 calc R . .
Fe2 Fe 0.6667 0.3333 0.74549(2) 0.03644(18) Uani 1 d S . .
N5 N 0.5471(2) 0.4063(2) 0.77623(7) 0.0436(5) Uani 1 d . . .
N6 N 0.6851(2) 0.4876(2) 0.69691(7) 0.0414(5) Uani 1 d . . .
N7 N 0.6784(3) 0.6019(2) 0.63863(8) 0.0508(6) Uani 1 d . . .
H7N H 0.6940 0.6392 0.6118 0.056 Uiso 1 calc R . .
N8 N 0.6667 0.3333 0.84462(13) 0.0472(11) Uani 1 d S . .
C7 C 0.5315(3) 0.4888(3) 0.75189(9) 0.0401(6) Uani 1 d . . .
H7 H 0.4779 0.5196 0.7618 0.044 Uiso 1 calc R . .
C8 C 0.6025(3) 0.5304(3) 0.70822(9) 0.0431(6) Uani 1 d . . .
C9 C 0.5984(3) 0.6027(3) 0.67179(11) 0.0542(7) Uani 1 d . . .
H9 H 0.5501 0.6440 0.6702 0.060 Uiso 1 calc R . .
C10 C 0.7292(3) 0.5320(3) 0.65534(9) 0.0488(7) Uani 1 d . . .
H10 H 0.7882 0.5173 0.6393 0.054 Uiso 1 calc R . .
C11 C 0.4873(3) 0.3667(3) 0.82186(9) 0.0553(8) Uani 1 d . . .
H11A H 0.4233 0.2756 0.8214 0.061 Uiso 1 calc R . .
H11B H 0.4443 0.4146 0.8298 0.061 Uiso 1 calc R . .
C12 C 0.5897(3) 0.3921(3) 0.85774(10) 0.0544(8) Uani 1 d . . .
H12A H 0.6459 0.4845 0.8612 0.060 Uiso 1 calc R . .
H12B H 0.5489 0.3579 0.8877 0.060 Uiso 1 calc R . .
Fe3 Fe 0.6667 0.3333 0.40493(2) 0.02596(13) Uani 1 d S . .
N9 N 0.54647(18) 0.3812(2) 0.43781(6) 0.0331(4) Uani 1 d . . .
N10 N 0.68727(19) 0.47706(19) 0.36476(6) 0.0311(4) Uani 1 d . . .
N11 N 0.7013(2) 0.6139(2) 0.30941(7) 0.0439(5) Uani 1 d . . .
N12 N 0.6667 0.3333 0.51553(15) 0.0448(10) Uani 1 d S . .
C13 C 0.5346(2) 0.4689(3) 0.41900(9) 0.0346(6) Uani 1 d . . .
H13 H 0.4806 0.4962 0.4315 0.038 Uiso 1 calc R . .
C14 C 0.6083(2) 0.5261(2) 0.37710(8) 0.0322(5) Uani 1 d . . .
C15 C 0.6175(3) 0.6111(3) 0.34234(10) 0.0444(6) Uani 1 d . . .
H15 H 0.5745 0.6577 0.3416 0.049 Uiso 1 calc R . .
C16 C 0.7405(3) 0.5340(2) 0.32448(9) 0.0388(6) Uani 1 d . . .
H16 H 0.7995 0.5194 0.3084 0.043 Uiso 1 calc R . .
C17 C 0.4715(3) 0.3135(3) 0.47945(9) 0.0480(7) Uani 1 d . . .
H17A H 0.4327 0.2211 0.4751 0.053 Uiso 1 calc R . .
H17B H 0.4028 0.3330 0.4842 0.053 Uiso 1 calc R . .
C18 C 0.5602(3) 0.3558(3) 0.52265(9) 0.0485(7) Uani 1 d . . .
H18A H 0.5930 0.4468 0.5285 0.053 Uiso 1 calc R . .
H18B H 0.5111 0.3080 0.5498 0.053 Uiso 1 calc R . .
Fe4 Fe 1.0000 1.0000 0.11540(2) 0.03589(19) Uani 1 d S . .
N13 N 0.8093(2) 0.9268(2) 0.08500(7) 0.0404(5) Uani 1 d . . .
N14 N 0.8696(2) 0.8493(2) 0.16334(7) 0.0388(5) Uani 1 d . . .
N15 N 0.7475(2) 0.7263(2) 0.22068(7) 0.0439(5) Uani 1 d . . .
H15N H 0.7265 0.6870 0.2472 0.048 Uiso 1 calc R . .
N16 N 1.0000 1.0000 0.01487(16) 0.0584(13) Uani 1 d S . .
C19 C 0.7141(3) 0.8427(3) 0.10745(10) 0.0475(7) Uani 1 d . . .
H19 H 0.6301 0.8084 0.0966 0.052 Uiso 1 calc R . .
C20 C 0.7433(3) 0.8021(2) 0.15151(8) 0.0384(5) Uani 1 d . . .
C21 C 0.6640(3) 0.7235(3) 0.18781(9) 0.0466(6) Uani 1 d . . .
H21 H 0.5743 0.6794 0.1891 0.051 Uiso 1 calc R . .
C22 C 0.8688(3) 0.8012(3) 0.20467(9) 0.0421(6) Uani 1 d . . .
H22 H 0.9425 0.8168 0.2209 0.046 Uiso 1 calc R . .
C23 C 0.7840(3) 0.9635(3) 0.03904(10) 0.0551(8) Uani 1 d . . .
H23A H 0.8069 1.0535 0.0392 0.061 Uiso 1 calc R . .
H23B H 0.6930 0.9116 0.0314 0.061 Uiso 1 calc R . .
C24 C 0.8652(3) 0.9414(4) 0.00268(11) 0.0555(8) Uani 1 d . . .
H24A H 0.8302 0.8493 -0.0012 0.061 Uiso 1 calc R . .
H24B H 0.8579 0.9759 -0.0272 0.061 Uiso 1 calc R . .
Fe5 Fe 0.6667 0.3333 0.07191(2) 0.03250(15) Uani 1 d S . .
N17 N 0.5359(2) 0.3765(2) 0.10424(7) 0.0416(5) Uani 1 d . . .
N18 N 0.6705(2) 0.4761(2) 0.02884(8) 0.0466(5) Uani 1 d . . .
N19 N 0.6677(3) 0.6016(3) -0.02746(9) 0.0551(6) Uani 1 d . . .
N20 N 0.6667 0.3333 0.17951(16) 0.0514(11) Uani 1 d S . .
C25 C 0.5116(3) 0.4546(3) 0.08381(10) 0.0487(7) Uani 1 d . . .
H25 H 0.4510 0.4745 0.0953 0.054 Uiso 1 calc R . .
C26 C 0.5830(3) 0.5120(3) 0.04135(10) 0.0499(7) Uani 1 d . . .
C27 C 0.5799(3) 0.5902(3) 0.00623(10) 0.0507(7) Uani 1 d . . .
H27 H 0.5283 0.6280 0.0055 0.056 Uiso 1 calc R . .
C28 C 0.7196(3) 0.5355(3) -0.01191(9) 0.0518(7) Uani 1 d . . .
H28 H 0.7847 0.5302 -0.0277 0.057 Uiso 1 calc R . .
C29 C 0.4665(3) 0.3175(3) 0.14836(9) 0.0496(7) Uani 1 d . . .
H29A H 0.4225 0.2242 0.1461 0.055 Uiso 1 calc R . .
H29B H 0.4028 0.3432 0.1545 0.055 Uiso 1 calc R . .
C30 C 0.5661(3) 0.3640(3) 0.18794(10) 0.0491(7) Uani 1 d . . .
H30A H 0.6046 0.4567 0.1913 0.054 Uiso 1 calc R . .
H30B H 0.5228 0.3243 0.2171 0.054 Uiso 1 calc R . .
Fe6 Fe 1.0000 1.0000 -0.21322(3) 0.03177(13) Uani 1 d S . .
N21 N 0.8183(2) 0.9485(2) -0.24503(7) 0.0415(5) Uani 1 d . . .
N22 N 0.8605(2) 0.8535(2) -0.16819(8) 0.0459(5) Uani 1 d . . .
N23 N 0.7304(3) 0.7345(2) -0.11184(9) 0.0590(7) Uani 1 d . . .
H23N H 0.7042 0.6946 -0.0856 0.065 Uiso 1 calc R . .
N24 N 1.0000 1.0000 -0.31521(15) 0.0470(10) Uani 1 d S . .
C31 C 0.7206(3) 0.8754(3) -0.22211(10) 0.0467(7) Uani 1 d . . .
H31 H 0.6393 0.8570 -0.2323 0.051 Uiso 1 calc R . .
C32 C 0.7347(3) 0.8192(3) -0.17949(10) 0.0536(7) Uani 1 d . . .
C33 C 0.6537(3) 0.7443(3) -0.14540(10) 0.0539(7) Uani 1 d . . .
H33 H 0.5644 0.7071 -0.1448 0.059 Uiso 1 calc R . .
C34 C 0.8504(3) 0.7960(3) -0.12645(9) 0.0473(7) Uani 1 d . . .
H34 H 0.9195 0.7995 -0.1102 0.052 Uiso 1 calc R . .
C35 C 0.8036(3) 0.9994(4) -0.28997(11) 0.0609(8) Uani 1 d . . .
H35A H 0.8442 1.0926 -0.2885 0.067 Uiso 1 calc R . .
H35B H 0.7128 0.9643 -0.2970 0.067 Uiso 1 calc R . .
C36 C 0.8666(3) 0.9609(3) -0.32759(10) 0.0533(7) Uani 1 d . . .
H36A H 0.8178 0.8681 -0.3319 0.059 Uiso 1 calc R . .
H36B H 0.8656 1.0012 -0.3569 0.059 Uiso 1 calc R . .
B1 B 0.3333 0.6667 0.7969(3) 0.0629(18) Uani 1 d S . .
F1 F 0.3333 0.6667 0.74847(15) 0.0851(12) Uani 1 d S . .
F2 F 0.2480(3) 0.7020(3) 0.81344(10) 0.1233(10) Uani 1 d . . .
B2 B 0.3333 0.6667 0.1341(2) 0.0549(16) Uani 1 d S . .
F3 F 0.3333 0.6667 0.08534(19) 0.1129(16) Uani 1 d S . .
F4 F 0.3601(3) 0.5756(3) 0.14914(10) 0.1046(8) Uani 1 d . . .
B3 B 0.3333 0.6667 0.4074(3) 0.0601(18) Uani 1 d S . .
F5 F 0.3333 0.6667 0.45507(19) 0.1108(16) Uani 1 d S . .
F6 F 0.4468(3) 0.7679(3) 0.39196(12) 0.1478(13) Uani 1 d . . .
B4 B 0.5430(5) 0.8742(5) 0.26630(18) 0.0779(13) Uani 1 d . . .
F7 F 0.4531(2) 0.9041(2) 0.25240(9) 0.0949(7) Uani 1 d . . .
F8 F 0.5224(3) 0.7598(3) 0.24578(10) 0.1193(9) Uani 1 d . . .
F9 F 0.6621(3) 0.9657(3) 0.25037(11) 0.1115(9) Uani 1 d . . .
F10 F 0.5359(3) 0.8636(3) 0.31406(10) 0.1123(9) Uani 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 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'
N N 0.0061 0.0033 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N2 90.42(8) 3_675 . ?
N2 Fe1 N2 90.42(8) 3_675 2_765 ?
N2 Fe1 N2 90.42(8) . 2_765 ?
N2 Fe1 N1 80.82(8) 3_675 3_675 ?
N2 Fe1 N1 171.24(8) . 3_675 ?
N2 Fe1 N1 89.63(8) 2_765 3_675 ?
N2 Fe1 N1 89.63(8) 3_675 . ?
N2 Fe1 N1 80.82(8) . . ?
N2 Fe1 N1 171.24(8) 2_765 . ?
N1 Fe1 N1 99.03(7) 3_675 . ?
N2 Fe1 N1 171.24(8) 3_675 2_765 ?
N2 Fe1 N1 89.63(8) . 2_765 ?
N2 Fe1 N1 80.82(8) 2_765 2_765 ?
N1 Fe1 N1 99.03(7) 3_675 2_765 ?
N1 Fe1 N1 99.03(7) . 2_765 ?
C1 N1 C5 119.4(2) . . ?
C1 N1 Fe1 114.46(16) . . ?
C5 N1 Fe1 126.12(16) . . ?
C4 N2 C2 105.9(2) . . ?
C4 N2 Fe1 139.81(19) . . ?
C2 N2 Fe1 113.42(14) . . ?
C3 N3 C4 105.4(2) . . ?
C6 N4 C6 118.39(8) 3_675 . ?
C6 N4 C6 118.39(8) 3_675 2_765 ?
C6 N4 C6 118.39(8) . 2_765 ?
N1 C1 C2 114.6(2) . . ?
N1 C1 H1 122.7 . . ?
C2 C1 H1 122.7 . . ?
N2 C2 C3 106.7(2) . . ?
N2 C2 C1 116.4(2) . . ?
C3 C2 C1 136.7(3) . . ?
N3 C3 C2 109.7(2) . . ?
N3 C3 H3 125.1 . . ?
C2 C3 H3 125.1 . . ?
N2 C4 N3 112.2(2) . . ?
N2 C4 H4 123.9 . . ?
N3 C4 H4 123.9 . . ?
N1 C5 C6 110.5(2) . . ?
N1 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
N1 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N4 C6 C5 111.7(2) . . ?
N4 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N4 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N5 Fe2 N5 105.08(7) 2_655 3_665 ?
N5 Fe2 N5 105.08(7) 2_655 . ?
N5 Fe2 N5 105.08(7) 3_665 . ?
N5 Fe2 N6 94.15(9) 2_655 3_665 ?
N5 Fe2 N6 74.60(8) 3_665 3_665 ?
N5 Fe2 N6 159.94(8) . 3_665 ?
N5 Fe2 N6 74.60(8) 2_655 2_655 ?
N5 Fe2 N6 159.94(8) 3_665 2_655 ?
N5 Fe2 N6 94.15(9) . 2_655 ?
N6 Fe2 N6 85.38(9) 3_665 2_655 ?
N5 Fe2 N6 159.94(9) 2_655 . ?
N5 Fe2 N6 94.15(9) 3_665 . ?
N5 Fe2 N6 74.60(8) . . ?
N6 Fe2 N6 85.38(8) 3_665 . ?
N6 Fe2 N6 85.38(9) 2_655 . ?
C7 N5 C11 119.7(2) . . ?
C7 N5 Fe2 117.31(18) . . ?
C11 N5 Fe2 123.0(2) . . ?
C10 N6 C8 106.6(2) . . ?
C10 N6 Fe2 139.3(2) . . ?
C8 N6 Fe2 111.97(16) . . ?
C10 N7 C9 107.3(2) . . ?
C10 N7 H7N 126.3 . . ?
C9 N7 H7N 126.3 . . ?
C12 N8 C12 113.65(16) 2_655 3_665 ?
C12 N8 C12 113.65(16) 2_655 . ?
C12 N8 C12 113.65(16) 3_665 . ?
N5 C7 C8 116.1(3) . . ?
N5 C7 H7 121.9 . . ?
C8 C7 H7 121.9 . . ?
N6 C8 C9 108.7(2) . . ?
N6 C8 C7 119.1(2) . . ?
C9 C8 C7 132.1(3) . . ?
N7 C9 C8 106.2(3) . . ?
N7 C9 H9 126.9 . . ?
C8 C9 H9 126.9 . . ?
N6 C10 N7 111.2(3) . . ?
N6 C10 H10 124.4 . . ?
N7 C10 H10 124.4 . . ?
N5 C11 C12 109.1(2) . . ?
N5 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
N5 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N8 C12 C11 111.9(3) . . ?
N8 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
N8 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N10 Fe3 N10 89.72(8) 3_665 2_655 ?
N10 Fe3 N10 89.72(8) 3_665 . ?
N10 Fe3 N10 89.72(8) 2_655 . ?
N10 Fe3 N9 90.21(8) 3_665 2_655 ?
N10 Fe3 N9 79.67(8) 2_655 2_655 ?
N10 Fe3 N9 169.39(8) . 2_655 ?
N10 Fe3 N9 79.67(8) 3_665 3_665 ?
N10 Fe3 N9 169.39(8) 2_655 3_665 ?
N10 Fe3 N9 90.21(8) . 3_665 ?
N9 Fe3 N9 100.21(7) 2_655 3_665 ?
N10 Fe3 N9 169.39(8) 3_665 . ?
N10 Fe3 N9 90.21(8) 2_655 . ?
N10 Fe3 N9 79.68(8) . . ?
N9 Fe3 N9 100.21(7) 2_655 . ?
N9 Fe3 N9 100.21(7) 3_665 . ?
C13 N9 C17 121.2(2) . . ?
C13 N9 Fe3 115.66(16) . . ?
C17 N9 Fe3 123.02(17) . . ?
C16 N10 C14 104.9(2) . . ?
C16 N10 Fe3 140.24(19) . . ?
C14 N10 Fe3 113.96(14) . . ?
C16 N11 C15 106.2(2) . . ?
C18 N12 C18 118.05(9) 2_655 3_665 ?
C18 N12 C18 118.05(9) 2_655 . ?
C18 N12 C18 118.05(9) 3_665 . ?
N9 C13 C14 117.2(2) . . ?
N9 C13 H13 121.4 . . ?
C14 C13 H13 121.4 . . ?
N10 C14 C15 107.9(2) . . ?
N10 C14 C13 113.3(2) . . ?
C15 C14 C13 138.6(2) . . ?
N11 C15 C14 107.5(2) . . ?
N11 C15 H15 126.3 . . ?
C14 C15 H15 126.3 . . ?
N10 C16 N11 113.5(2) . . ?
N10 C16 H16 123.3 . . ?
N11 C16 H16 123.3 . . ?
N9 C17 C18 109.8(2) . . ?
N9 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
N9 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N12 C18 C17 110.7(2) . . ?
N12 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
N12 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N13 Fe4 N13 105.12(6) 3_675 . ?
N13 Fe4 N13 105.12(6) 3_675 2_765 ?
N13 Fe4 N13 105.12(6) . 2_765 ?
N13 Fe4 N14 75.19(8) 3_675 3_675 ?
N13 Fe4 N14 93.99(8) . 3_675 ?
N13 Fe4 N14 159.87(8) 2_765 3_675 ?
N13 Fe4 N14 159.87(8) 3_675 . ?
N13 Fe4 N14 75.19(8) . . ?
N13 Fe4 N14 93.99(8) 2_765 . ?
N14 Fe4 N14 84.69(9) 3_675 . ?
N13 Fe4 N14 93.99(8) 3_675 2_765 ?
N13 Fe4 N14 159.87(8) . 2_765 ?
N13 Fe4 N14 75.19(8) 2_765 2_765 ?
N14 Fe4 N14 84.69(9) 3_675 2_765 ?
N14 Fe4 N14 84.69(9) . 2_765 ?
C19 N13 C23 117.3(3) . . ?
C19 N13 Fe4 117.88(18) . . ?
C23 N13 Fe4 124.78(19) . . ?
C22 N14 C20 106.1(2) . . ?
C22 N14 Fe4 140.7(2) . . ?
C20 N14 Fe4 111.93(15) . . ?
C22 N15 C21 108.4(2) . . ?
C22 N15 H15N 125.8 . . ?
C21 N15 H15N 125.8 . . ?
C24 N16 C24 114.37(18) 3_675 . ?
C24 N16 C24 114.37(17) 3_675 2_765 ?
C24 N16 C24 114.37(18) . 2_765 ?
N13 C19 C20 115.9(3) . . ?
N13 C19 H19 122.0 . . ?
C20 C19 H19 122.0 . . ?
N14 C20 C21 109.4(2) . . ?
N14 C20 C19 118.5(2) . . ?
C21 C20 C19 132.0(3) . . ?
N15 C21 C20 104.5(2) . . ?
N15 C21 H21 127.7 . . ?
C20 C21 H21 127.7 . . ?
N14 C22 N15 111.5(3) . . ?
N14 C22 H22 124.2 . . ?
N15 C22 H22 124.2 . . ?
N13 C23 C24 108.2(2) . . ?
N13 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
N13 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
N16 C24 C23 113.8(3) . . ?
N16 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
N16 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
N18 Fe5 N18 88.78(9) 3_665 2_655 ?
N18 Fe5 N18 88.78(9) 3_665 . ?
N18 Fe5 N18 88.78(9) 2_655 . ?
N18 Fe5 N17 92.37(9) 3_665 2_655 ?
N18 Fe5 N17 76.78(9) 2_655 2_655 ?
N18 Fe5 N17 165.49(9) . 2_655 ?
N18 Fe5 N17 76.78(9) 3_665 3_665 ?
N18 Fe5 N17 165.49(9) 2_655 3_665 ?
N18 Fe5 N17 92.37(9) . 3_665 ?
N17 Fe5 N17 101.98(7) 2_655 3_665 ?
N18 Fe5 N17 165.49(9) 3_665 . ?
N18 Fe5 N17 92.37(9) 2_655 . ?
N18 Fe5 N17 76.78(9) . . ?
N17 Fe5 N17 101.98(7) 2_655 . ?
N17 Fe5 N17 101.98(7) 3_665 . ?
C25 N17 C29 118.0(2) . . ?
C25 N17 Fe5 117.34(19) . . ?
C29 N17 Fe5 124.66(19) . . ?
C28 N18 C26 105.3(3) . . ?
C28 N18 Fe5 140.6(2) . . ?
C26 N18 Fe5 113.40(18) . . ?
C28 N19 C27 105.8(2) . . ?
C30 N20 C30 117.27(12) 2_655 3_665 ?
C30 N20 C30 117.28(12) 2_655 . ?
C30 N20 C30 117.28(12) 3_665 . ?
N17 C25 C26 116.3(3) . . ?
N17 C25 H25 121.8 . . ?
C26 C25 H25 121.8 . . ?
N18 C26 C27 107.9(3) . . ?
N18 C26 C25 115.8(3) . . ?
C27 C26 C25 136.1(3) . . ?
N19 C27 C26 107.2(3) . . ?
N19 C27 H27 126.4 . . ?
C26 C27 H27 126.4 . . ?
N19 C28 N18 113.8(3) . . ?
N19 C28 H28 123.1 . . ?
N18 C28 H28 123.1 . . ?
N17 C29 C30 107.9(2) . . ?
N17 C29 H29A 110.1 . . ?
C30 C29 H29A 110.1 . . ?
N17 C29 H29B 110.1 . . ?
C30 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
N20 C30 C29 112.4(3) . . ?
N20 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
N20 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
N22 Fe6 N22 87.65(9) 3_675 . ?
N22 Fe6 N22 87.65(9) 3_675 2_765 ?
N22 Fe6 N22 87.65(9) . 2_765 ?
N22 Fe6 N21 75.89(9) 3_675 3_675 ?
N22 Fe6 N21 163.49(9) . 3_675 ?
N22 Fe6 N21 92.81(9) 2_765 3_675 ?
N22 Fe6 N21 92.81(9) 3_675 . ?
N22 Fe6 N21 75.89(9) . . ?
N22 Fe6 N21 163.49(9) 2_765 . ?
N21 Fe6 N21 103.31(7) 3_675 . ?
N22 Fe6 N21 163.49(9) 3_675 2_765 ?
N22 Fe6 N21 92.81(9) . 2_765 ?
N22 Fe6 N21 75.89(9) 2_765 2_765 ?
N21 Fe6 N21 103.31(7) 3_675 2_765 ?
N21 Fe6 N21 103.31(7) . 2_765 ?
C31 N21 C35 119.2(3) . . ?
C31 N21 Fe6 116.22(19) . . ?
C35 N21 Fe6 124.50(19) . . ?
C34 N22 C32 104.3(2) . . ?
C34 N22 Fe6 141.4(2) . . ?
C32 N22 Fe6 112.88(17) . . ?
C34 N23 C33 108.7(2) . . ?
C34 N23 H23N 125.6 . . ?
C33 N23 H23N 125.6 . . ?
C36 N24 C36 114.36(16) 3_675 . ?
C36 N24 C36 114.36(16) 3_675 2_765 ?
C36 N24 C36 114.36(16) . 2_765 ?
N21 C31 C32 119.1(3) . . ?
N21 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C33 C32 N22 110.0(3) . . ?
C33 C32 C31 134.9(3) . . ?
N22 C32 C31 115.0(3) . . ?
C32 C33 N23 105.8(3) . . ?
C32 C33 H33 127.1 . . ?
N23 C33 H33 127.1 . . ?
N23 C34 N22 111.1(3) . . ?
N23 C34 H34 124.4 . . ?
N22 C34 H34 124.4 . . ?
N21 C35 C36 108.3(3) . . ?
N21 C35 H35A 110.0 . . ?
C36 C35 H35A 110.0 . . ?
N21 C35 H35B 110.0 . . ?
C36 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
N24 C36 C35 111.2(3) . . ?
N24 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
N24 C36 H36B 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
F2 B1 F2 108.8(4) . 3_565 ?
F2 B1 F2 108.8(4) . 2_665 ?
F2 B1 F2 108.8(4) 3_565 2_665 ?
F2 B1 F1 110.1(4) . . ?
F2 B1 F1 110.1(4) 3_565 . ?
F2 B1 F1 110.1(4) 2_665 . ?
F4 B2 F4 110.4(3) 3_565 2_665 ?
F4 B2 F4 110.4(3) 3_565 . ?
F4 B2 F4 110.4(3) 2_665 . ?
F4 B2 F3 108.5(3) 3_565 . ?
F4 B2 F3 108.5(3) 2_665 . ?
F4 B2 F3 108.5(3) . . ?
F5 B3 F6 108.8(4) . 2_665 ?
F5 B3 F6 108.8(4) . . ?
F6 B3 F6 110.1(4) 2_665 . ?
F5 B3 F6 108.8(4) . 3_565 ?
F6 B3 F6 110.1(4) 2_665 3_565 ?
F6 B3 F6 110.1(4) . 3_565 ?
F7 B4 F10 107.2(4) . . ?
F7 B4 F9 109.8(4) . . ?
F10 B4 F9 113.4(4) . . ?
F7 B4 F8 111.3(4) . . ?
F10 B4 F8 110.8(4) . . ?
F9 B4 F8 104.3(4) . . ?
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 N2 1.9526(19) 3_675 ?
Fe1 N2 1.9526(19) . ?
Fe1 N2 1.9526(19) 2_765 ?
Fe1 N1 2.0130(19) 3_675 ?
Fe1 N1 2.0130(19) . ?
Fe1 N1 2.0130(18) 2_765 ?
N1 C1 1.329(3) . ?
N1 C5 1.455(3) . ?
N2 C4 1.330(3) . ?
N2 C2 1.381(3) . ?
N3 C3 1.331(3) . ?
N3 C4 1.368(3) . ?
N4 C6 1.449(3) 3_675 ?
N4 C6 1.449(3) . ?
N4 C6 1.449(3) 2_765 ?
C1 C2 1.402(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.392(3) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.531(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
Fe2 N5 2.197(2) 2_655 ?
Fe2 N5 2.197(2) 3_665 ?
Fe2 N5 2.197(2) . ?
Fe2 N6 2.231(2) 3_665 ?
Fe2 N6 2.231(2) 2_655 ?
Fe2 N6 2.231(2) . ?
N5 C7 1.296(3) . ?
N5 C11 1.448(3) . ?
N6 C10 1.301(3) . ?
N6 C8 1.359(4) . ?
N7 C10 1.343(4) . ?
N7 C9 1.351(4) . ?
N7 H7N 0.8600 . ?
N8 C12 1.460(3) 2_655 ?
N8 C12 1.460(3) 3_665 ?
N8 C12 1.460(3) . ?
C7 C8 1.451(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.371(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.508(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
Fe3 N10 1.9780(19) 3_665 ?
Fe3 N10 1.9780(19) 2_655 ?
Fe3 N10 1.9780(19) . ?
Fe3 N9 2.0255(19) 2_655 ?
Fe3 N9 2.0255(19) 3_665 ?
Fe3 N9 2.0255(19) . ?
N9 C13 1.249(3) . ?
N9 C17 1.466(3) . ?
N10 C16 1.327(3) . ?
N10 C14 1.384(3) . ?
N11 C16 1.330(4) . ?
N11 C15 1.363(4) . ?
N12 C18 1.443(3) 2_655 ?
N12 C18 1.443(3) 3_665 ?
N12 C18 1.443(3) . ?
C13 C14 1.441(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.539(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
Fe4 N13 2.175(2) 3_675 ?
Fe4 N13 2.175(2) . ?
Fe4 N13 2.175(2) 2_765 ?
Fe4 N14 2.179(2) 3_675 ?
Fe4 N14 2.179(2) . ?
Fe4 N14 2.179(2) 2_765 ?
N13 C19 1.255(4) . ?
N13 C23 1.464(3) . ?
N14 C22 1.312(3) . ?
N14 C20 1.365(3) . ?
N15 C22 1.348(4) . ?
N15 C21 1.360(4) . ?
N15 H15N 0.8600 . ?
N16 C24 1.444(3) 3_675 ?
N16 C24 1.444(3) . ?
N16 C24 1.444(3) 2_765 ?
C19 C20 1.453(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.404(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.534(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
Fe5 N18 2.088(2) 3_665 ?
Fe5 N18 2.088(2) 2_655 ?
Fe5 N18 2.088(2) . ?
Fe5 N17 2.093(2) 2_655 ?
Fe5 N17 2.093(2) 3_665 ?
Fe5 N17 2.093(2) . ?
N17 C25 1.253(4) . ?
N17 C29 1.480(3) . ?
N18 C28 1.337(3) . ?
N18 C26 1.363(4) . ?
N19 C28 1.304(4) . ?
N19 C27 1.381(4) . ?
N20 C30 1.443(3) 2_655 ?
N20 C30 1.443(3) 3_665 ?
N20 C30 1.443(3) . ?
C25 C26 1.445(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.532(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
Fe6 N22 2.142(2) 3_675 ?
Fe6 N22 2.142(2) . ?
Fe6 N22 2.142(2) 2_765 ?
Fe6 N21 2.143(2) 3_675 ?
Fe6 N21 2.143(2) . ?
Fe6 N21 2.143(2) 2_765 ?
N21 C31 1.241(4) . ?
N21 C35 1.469(4) . ?
N22 C34 1.352(3) . ?
N22 C32 1.387(4) . ?
N23 C34 1.312(4) . ?
N23 C33 1.373(4) . ?
N23 H23N 0.8600 . ?
N24 C36 1.465(3) 3_675 ?
N24 C36 1.465(3) . ?
N24 C36 1.465(3) 2_765 ?
C31 C32 1.441(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.350(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.511(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
B1 F2 1.370(4) . ?
B1 F2 1.370(4) 3_565 ?
B1 F2 1.370(4) 2_665 ?
B1 F1 1.385(9) . ?
B2 F4 1.350(4) 3_565 ?
B2 F4 1.350(4) 2_665 ?
B2 F4 1.350(4) . ?
B2 F3 1.394(8) . ?
B3 F5 1.363(8) . ?
B3 F6 1.364(4) 2_665 ?
B3 F6 1.364(4) . ?
B3 F6 1.364(4) 3_565 ?
B4 F7 1.352(6) . ?
B4 F10 1.369(5) . ?
B4 F9 1.369(5) . ?
B4 F8 1.393(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7N N3 0.86 1.93 2.788(3) 171.6 .
N15 H15N N11 0.86 1.94 2.793(3) 172.7 .
N23 H23N N19 0.86 1.92 2.777(3) 171.3 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139130352
