#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/86/1558648.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_1558648
loop_
_publ_author_name
'Chakarawet, Khetpakorn'
'Harris, T. David'
'Long, Jeffrey R.'
_publ_section_title
;
 Semiquinone radical-bridged M2 (M = Fe, Co, Ni) complexes with strong
 magnetic exchange giving rise to slow magnetic relaxation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03078C
_journal_year                    2020
_chemical_formula_moiety         'C30 H64 Fe2 N8 O2, 2(B C24 F20), 2(C4 H8 O)'
_chemical_formula_sum            'C86 H80 B2 F40 Fe2 N8 O4'
_chemical_formula_weight         2182.90
_chemical_name_systematic        '[(FeMe6tren)2(C6H4O2)][B(C6F5)4]2'
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-07-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-11 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                81.857(2)
_cell_angle_beta                 89.421(3)
_cell_angle_gamma                77.548(2)
_cell_formula_units_Z            1
_cell_length_a                   12.088(2)
_cell_length_b                   12.625(2)
_cell_length_c                   16.135(3)
_cell_measurement_reflns_used    46455
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.405
_cell_measurement_theta_min      1.711
_cell_volume                     2379.7(7)
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46455
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         30.405
_diffrn_reflns_theta_min         1.711
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1112 before and 0.0680 after correction. The Ratio of minimum to maximum transmission is 0.9500. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1106
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/Et2O'
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         13359
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0780P)²+1.8117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10543
_reflns_number_total             13359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc03078c2.cif
_cod_data_source_block           kjc196s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1558648
_shelx_shelxl_version_number     2014/7
_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_max   0.968
_shelx_estimated_absorpt_t_min   0.937
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O1T, C1T, C2T, C3T, C4T, C5T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H3TC)=Sof(H3TD)=Sof(C5T)=Sof(H5TA)=Sof(H5TB)=1-FVAR(1)
 Sof(H3TA)=Sof(H3TB)=Sof(C4T)=Sof(H4TA)=Sof(H4TB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,H9B), C12(H12A,H12B), C13(H13A,
 H13B), C1T(H1TA,H1TB), C2T(H2TA,H2TB), C3T(H3TA,H3TB), C3T(H3TC,H3TD),
 C4T(H4TA,H4TB), C5T(H5TA,H5TB)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.10320(2) 0.35540(2) 0.74435(2) 0.01527(8) Uani 1 1 d . . . . .
O1 O 0.06418(15) 0.48613(14) 0.66637(11) 0.0259(4) Uani 1 1 d . . . . .
N1 N 0.14322(16) 0.22610(15) 0.85877(12) 0.0191(4) Uani 1 1 d . . . . .
N2 N -0.01200(16) 0.43441(16) 0.83720(12) 0.0205(4) Uani 1 1 d . . . . .
N3 N 0.06148(18) 0.21289(16) 0.69629(13) 0.0233(4) Uani 1 1 d . . . . .
N4 N 0.28524(16) 0.34716(15) 0.75729(12) 0.0190(4) Uani 1 1 d . . . . .
C1 C 0.0366(2) 0.49035(18) 0.58689(13) 0.0196(4) Uani 1 1 d . . . . .
C2 C -0.0812(2) 0.5142(2) 0.56095(15) 0.0250(5) Uani 1 1 d . . . . .
H2 H -0.1381 0.5263 0.6017 0.030 Uiso 1 1 calc R . . . .
C3 C 0.1132(2) 0.4801(2) 0.52284(15) 0.0252(5) Uani 1 1 d . . . . .
H3 H 0.1916 0.4686 0.5364 0.030 Uiso 1 1 calc R . . . .
C4 C 0.0940(2) 0.2758(2) 0.93295(14) 0.0244(5) Uani 1 1 d . . . . .
H4A H 0.1460 0.3177 0.9534 0.029 Uiso 1 1 calc R . . . .
H4B H 0.0851 0.2172 0.9785 0.029 Uiso 1 1 calc R . . . .
C5 C -0.0205(2) 0.3517(2) 0.90992(15) 0.0238(5) Uani 1 1 d . . . . .
H5A H -0.0752 0.3080 0.8966 0.029 Uiso 1 1 calc R . . . .
H5B H -0.0492 0.3890 0.9583 0.029 Uiso 1 1 calc R . . . .
C6 C -0.1266(2) 0.4846(2) 0.80075(17) 0.0263(5) Uani 1 1 d . . . . .
H6A H -0.1209 0.5406 0.7532 0.039 Uiso 1 1 calc GR . . . .
H6B H -0.1747 0.5184 0.8434 0.039 Uiso 1 1 calc GR . . . .
H6C H -0.1600 0.4279 0.7816 0.039 Uiso 1 1 calc GR . . . .
C7 C 0.0369(2) 0.5235(2) 0.86156(17) 0.0268(5) Uani 1 1 d . . . . .
H7A H 0.1108 0.4923 0.8893 0.040 Uiso 1 1 calc GR . . . .
H7B H -0.0141 0.5629 0.9001 0.040 Uiso 1 1 calc GR . . . .
H7C H 0.0462 0.5743 0.8115 0.040 Uiso 1 1 calc GR . . . .
C8 C 0.0910(2) 0.13420(18) 0.84587(15) 0.0232(5) Uani 1 1 d . . . . .
H8A H 0.0096 0.1521 0.8593 0.028 Uiso 1 1 calc R . . . .
H8B H 0.1277 0.0677 0.8841 0.028 Uiso 1 1 calc R . . . .
C9 C 0.1036(2) 0.11170(19) 0.75577(16) 0.0262(5) Uani 1 1 d . . . . .
H9A H 0.1844 0.0822 0.7451 0.031 Uiso 1 1 calc R . . . .
H9B H 0.0606 0.0558 0.7467 0.031 Uiso 1 1 calc R . . . .
C10 C 0.1058(3) 0.1976(3) 0.61151(17) 0.0364(6) Uani 1 1 d . . . . .
H10A H 0.0765 0.2640 0.5721 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.0815 0.1353 0.5931 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.1888 0.1832 0.6135 0.055 Uiso 1 1 calc GR . . . .
C11 C -0.0643(2) 0.2369(2) 0.68938(16) 0.0277(5) Uani 1 1 d . . . . .
H11A H -0.0963 0.2445 0.7448 0.042 Uiso 1 1 calc GR . . . .
H11B H -0.0884 0.1767 0.6675 0.042 Uiso 1 1 calc GR . . . .
H11C H -0.0909 0.3052 0.6513 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.26871(19) 0.19259(19) 0.86752(15) 0.0228(5) Uani 1 1 d . . . . .
H12A H 0.2973 0.1357 0.8315 0.027 Uiso 1 1 calc R . . . .
H12B H 0.2901 0.1606 0.9263 0.027 Uiso 1 1 calc R . . . .
C13 C 0.32292(19) 0.2907(2) 0.84263(15) 0.0229(5) Uani 1 1 d . . . . .
H13A H 0.3023 0.3430 0.8834 0.028 Uiso 1 1 calc R . . . .
H13B H 0.4064 0.2655 0.8443 0.028 Uiso 1 1 calc R . . . .
C14 C 0.3075(2) 0.4597(2) 0.74547(17) 0.0262(5) Uani 1 1 d . . . . .
H14A H 0.2794 0.4975 0.6899 0.039 Uiso 1 1 calc GR . . . .
H14B H 0.3891 0.4553 0.7501 0.039 Uiso 1 1 calc GR . . . .
H14C H 0.2685 0.5005 0.7886 0.039 Uiso 1 1 calc GR . . . .
C15 C 0.3481(2) 0.2870(2) 0.69307(16) 0.0277(5) Uani 1 1 d . . . . .
H15A H 0.3374 0.2115 0.7013 0.042 Uiso 1 1 calc GR . . . .
H15B H 0.4289 0.2866 0.6981 0.042 Uiso 1 1 calc GR . . . .
H15C H 0.3195 0.3231 0.6372 0.042 Uiso 1 1 calc GR . . . .
B1 B 0.52906(18) 0.78901(18) 0.79368(14) 0.0124(4) Uani 1 1 d . . . . .
F12B F 0.32752(11) 0.92596(11) 0.68343(8) 0.0216(3) Uani 1 1 d . . . . .
F13B F 0.32449(13) 0.96535(13) 0.51820(9) 0.0325(3) Uani 1 1 d . . . . .
F14B F 0.50537(15) 0.87679(14) 0.42838(9) 0.0351(4) Uani 1 1 d . . . . .
F15B F 0.69309(14) 0.74813(14) 0.51171(9) 0.0333(4) Uani 1 1 d . . . . .
F16B F 0.69975(11) 0.70853(11) 0.67889(8) 0.0212(3) Uani 1 1 d . . . . .
F22B F 0.78082(11) 0.71946(10) 0.85415(9) 0.0220(3) Uani 1 1 d . . . . .
F23B F 0.91817(11) 0.85429(13) 0.86226(9) 0.0271(3) Uani 1 1 d . . . . .
F24B F 0.84339(13) 1.07459(12) 0.82243(10) 0.0288(3) Uani 1 1 d . . . . .
F25B F 0.62378(13) 1.15738(11) 0.76974(10) 0.0299(3) Uani 1 1 d . . . . .
F26B F 0.48199(11) 1.02393(10) 0.76123(9) 0.0195(3) Uani 1 1 d . . . . .
F32B F 0.54169(11) 0.58093(10) 0.70966(8) 0.0205(3) Uani 1 1 d . . . . .
F33B F 0.59842(13) 0.37708(11) 0.78594(10) 0.0300(3) Uani 1 1 d . . . . .
F34B F 0.65174(15) 0.33279(12) 0.95205(11) 0.0379(4) Uani 1 1 d . . . . .
F35B F 0.65618(14) 0.50092(12) 1.04069(9) 0.0318(3) Uani 1 1 d . . . . .
F36B F 0.60251(12) 0.70821(11) 0.96514(8) 0.0207(3) Uani 1 1 d . . . . .
F42B F 0.46772(11) 0.93738(11) 0.93174(8) 0.0196(3) Uani 1 1 d . . . . .
F43B F 0.27654(12) 0.96217(12) 1.01497(9) 0.0254(3) Uani 1 1 d . . . . .
F44B F 0.11144(12) 0.85667(12) 0.98235(9) 0.0271(3) Uani 1 1 d . . . . .
F45B F 0.14283(11) 0.72504(12) 0.85930(10) 0.0279(3) Uani 1 1 d . . . . .
F46B F 0.33152(11) 0.70421(11) 0.76993(8) 0.0204(3) Uani 1 1 d . . . . .
C11B C 0.51289(17) 0.81128(16) 0.69076(13) 0.0138(4) Uani 1 1 d . . . . .
C12B C 0.42083(18) 0.87710(17) 0.64481(13) 0.0166(4) Uani 1 1 d . . . . .
C13B C 0.4160(2) 0.90005(19) 0.55804(14) 0.0215(4) Uani 1 1 d . . . . .
C14B C 0.5079(2) 0.8560(2) 0.51252(14) 0.0243(5) Uani 1 1 d . . . . .
C15B C 0.6025(2) 0.79107(19) 0.55474(14) 0.0223(4) Uani 1 1 d . . . . .
C16B C 0.60373(18) 0.77117(17) 0.64124(13) 0.0170(4) Uani 1 1 d . . . . .
C21B C 0.62176(17) 0.86428(16) 0.80834(12) 0.0130(4) Uani 1 1 d . . . . .
C22B C 0.73507(17) 0.82760(17) 0.83301(13) 0.0156(4) Uani 1 1 d . . . . .
C23B C 0.80975(17) 0.89624(19) 0.83720(14) 0.0181(4) Uani 1 1 d . . . . .
C24B C 0.77270(19) 1.00735(19) 0.81583(14) 0.0202(4) Uani 1 1 d . . . . .
C25B C 0.66176(19) 1.04881(17) 0.78993(14) 0.0187(4) Uani 1 1 d . . . . .
C26B C 0.59012(17) 0.97770(16) 0.78654(13) 0.0148(4) Uani 1 1 d . . . . .
C31B C 0.57187(16) 0.65749(16) 0.83250(13) 0.0137(4) Uani 1 1 d . . . . .
C32B C 0.57061(17) 0.56804(16) 0.79162(13) 0.0158(4) Uani 1 1 d . . . . .
C33B C 0.59746(19) 0.45986(17) 0.83015(15) 0.0205(4) Uani 1 1 d . . . . .
C34B C 0.6251(2) 0.43685(18) 0.91420(16) 0.0233(5) Uani 1 1 d . . . . .
C35B C 0.62695(19) 0.52209(18) 0.95841(14) 0.0209(4) Uani 1 1 d . . . . .
C36B C 0.60033(18) 0.62839(17) 0.91739(13) 0.0166(4) Uani 1 1 d . . . . .
C41B C 0.40942(16) 0.82170(16) 0.84382(12) 0.0130(4) Uani 1 1 d . . . . .
C42B C 0.38968(17) 0.88502(16) 0.90810(13) 0.0149(4) Uani 1 1 d . . . . .
C43B C 0.29035(18) 0.89846(17) 0.95369(13) 0.0176(4) Uani 1 1 d . . . . .
C44B C 0.20625(18) 0.84594(18) 0.93696(14) 0.0186(4) Uani 1 1 d . . . . .
C45B C 0.22214(17) 0.78027(17) 0.87441(14) 0.0178(4) Uani 1 1 d . . . . .
C46B C 0.32106(17) 0.77030(17) 0.83001(13) 0.0154(4) Uani 1 1 d . . . . .
O1T O -0.0274(3) 0.9536(2) 0.6379(3) 0.0809(10) Uani 1 1 d . U . . .
C1T C -0.1156(3) 0.8957(4) 0.6163(2) 0.0606(10) Uani 1 1 d . U . . .
H1TA H -0.1338 0.9104 0.5555 0.073 Uiso 1 1 calc R . . . .
H1TB H -0.1858 0.9168 0.6477 0.073 Uiso 1 1 calc R . . . .
C2T C -0.0586(4) 0.7777(4) 0.6430(3) 0.0709(12) Uani 1 1 d . U . . .
H2TA H -0.0639 0.7569 0.7042 0.085 Uiso 1 1 calc R . . . .
H2TB H -0.0927 0.7284 0.6136 0.085 Uiso 1 1 calc R . . . .
C3T C 0.0618(4) 0.7734(4) 0.6183(3) 0.0672(11) Uani 1 1 d . U . . .
H3TA H 0.1140 0.7073 0.6471 0.081 Uiso 0.53(3) 1 calc R . P A 1
H3TB H 0.0710 0.7774 0.5569 0.081 Uiso 0.53(3) 1 calc R . P A 1
H3TC H 0.0793 0.7348 0.5688 0.081 Uiso 0.47(3) 1 calc R . P A 2
H3TD H 0.1143 0.7343 0.6648 0.081 Uiso 0.47(3) 1 calc R . P A 2
C4T C 0.0759(8) 0.8716(8) 0.6482(10) 0.056(3) Uani 0.53(3) 1 d . U P A 1
H4TA H 0.0988 0.8547 0.7082 0.067 Uiso 0.53(3) 1 calc R . P A 1
H4TB H 0.1368 0.9000 0.6169 0.067 Uiso 0.53(3) 1 calc R . P A 1
C5T C 0.0732(11) 0.8899(10) 0.5980(19) 0.079(5) Uani 0.47(3) 1 d . U P A 2
H5TA H 0.0713 0.9130 0.5367 0.095 Uiso 0.47(3) 1 calc R . P A 2
H5TB H 0.1448 0.9000 0.6217 0.095 Uiso 0.47(3) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
H H 0.0000 0.0000
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
B B 0.0017 0.0007
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
F F 0.0185 0.0109
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
Fe Fe 0.3511 0.8892
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
N N 0.0065 0.0035
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
O O 0.0115 0.0064
'ANOMDisVal Program in PLATON Spek, A. L. J. Appl. Crystallogr. 2003, 36, 7-13'
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
O1 Fe1 N1 167.10(7) . . ?
O1 Fe1 N2 89.94(8) . . ?
O1 Fe1 N3 112.41(8) . . ?
O1 Fe1 N4 98.84(7) . . ?
N2 Fe1 N1 79.10(7) . . ?
N3 Fe1 N1 79.10(7) . . ?
N3 Fe1 N2 117.99(7) . . ?
N4 Fe1 N1 80.71(7) . . ?
N4 Fe1 N2 118.29(7) . . ?
N4 Fe1 N3 114.22(8) . . ?
C1 O1 Fe1 124.91(15) . . ?
C4 N1 Fe1 108.21(14) . . ?
C8 N1 Fe1 108.09(14) . . ?
C8 N1 C4 110.27(18) . . ?
C8 N1 C12 112.31(18) . . ?
C12 N1 Fe1 107.14(13) . . ?
C12 N1 C4 110.64(18) . . ?
C5 N2 Fe1 109.14(14) . . ?
C5 N2 C6 109.63(19) . . ?
C5 N2 C7 111.44(19) . . ?
C6 N2 Fe1 111.88(14) . . ?
C7 N2 Fe1 107.24(14) . . ?
C7 N2 C6 107.52(18) . . ?
C9 N3 Fe1 110.10(15) . . ?
C9 N3 C10 109.7(2) . . ?
C9 N3 C11 110.46(18) . . ?
C10 N3 Fe1 113.76(15) . . ?
C11 N3 Fe1 105.40(14) . . ?
C11 N3 C10 107.3(2) . . ?
C13 N4 Fe1 108.00(13) . . ?
C13 N4 C14 109.99(19) . . ?
C14 N4 Fe1 109.95(14) . . ?
C15 N4 Fe1 110.38(14) . . ?
C15 N4 C13 110.49(18) . . ?
C15 N4 C14 108.04(19) . . ?
O1 C1 C2 120.0(2) . . ?
O1 C1 C3 124.6(2) . . ?
C3 C1 C2 115.3(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(2) 2_566 . ?
C3 C2 H2 119.3 2_566 . ?
C1 C3 C2 123.3(2) . 2_566 ?
C1 C3 H3 118.4 . . ?
C2 C3 H3 118.4 2_566 . ?
N1 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
N1 C4 C5 110.27(19) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
N2 C5 C4 111.06(19) . . ?
N2 C5 H5A 109.4 . . ?
N2 C5 H5B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 C9 110.71(18) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
N3 C9 C8 111.06(19) . . ?
N3 C9 H9A 109.4 . . ?
N3 C9 H9B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 C13 110.70(18) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
N4 C13 C12 111.41(19) . . ?
N4 C13 H13A 109.3 . . ?
N4 C13 H13B 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11B B1 C21B 101.61(15) . . ?
C11B B1 C31B 113.68(16) . . ?
C11B B1 C41B 113.60(16) . . ?
C21B B1 C31B 113.76(16) . . ?
C41B B1 C21B 113.82(16) . . ?
C41B B1 C31B 100.96(15) . . ?
C12B C11B B1 126.93(18) . . ?
C12B C11B C16B 113.46(19) . . ?
C16B C11B B1 119.24(18) . . ?
F12B C12B C11B 120.94(18) . . ?
F12B C12B C13B 114.73(19) . . ?
C11B C12B C13B 124.3(2) . . ?
F13B C13B C12B 120.8(2) . . ?
F13B C13B C14B 119.8(2) . . ?
C14B C13B C12B 119.4(2) . . ?
F14B C14B C13B 120.6(2) . . ?
F14B C14B C15B 120.4(2) . . ?
C15B C14B C13B 119.0(2) . . ?
F15B C15B C14B 119.9(2) . . ?
F15B C15B C16B 120.5(2) . . ?
C14B C15B C16B 119.5(2) . . ?
F16B C16B C11B 119.10(18) . . ?
F16B C16B C15B 116.63(19) . . ?
C15B C16B C11B 124.3(2) . . ?
C22B C21B B1 127.54(17) . . ?
C22B C21B C26B 113.34(18) . . ?
C26B C21B B1 118.80(17) . . ?
F22B C22B C21B 121.18(18) . . ?
F22B C22B C23B 114.90(18) . . ?
C23B C22B C21B 123.92(19) . . ?
F23B C23B C22B 120.3(2) . . ?
F23B C23B C24B 119.94(19) . . ?
C24B C23B C22B 119.8(2) . . ?
F24B C24B C23B 120.1(2) . . ?
F24B C24B C25B 120.7(2) . . ?
C23B C24B C25B 119.19(19) . . ?
F25B C25B C24B 119.96(19) . . ?
F25B C25B C26B 120.8(2) . . ?
C24B C25B C26B 119.27(19) . . ?
F26B C26B C21B 119.26(17) . . ?
F26B C26B C25B 116.23(18) . . ?
C25B C26B C21B 124.51(19) . . ?
C32B C31B B1 126.89(18) . . ?
C32B C31B C36B 113.24(18) . . ?
C36B C31B B1 119.40(17) . . ?
F32B C32B C31B 121.43(18) . . ?
F32B C32B C33B 114.58(18) . . ?
C31B C32B C33B 124.0(2) . . ?
F33B C33B C32B 120.8(2) . . ?
F33B C33B C34B 119.47(19) . . ?
C34B C33B C32B 119.8(2) . . ?
F34B C34B C33B 120.4(2) . . ?
F34B C34B C35B 120.6(2) . . ?
C33B C34B C35B 119.0(2) . . ?
F35B C35B C34B 119.8(2) . . ?
F35B C35B C36B 120.9(2) . . ?
C34B C35B C36B 119.2(2) . . ?
F36B C36B C31B 119.29(18) . . ?
F36B C36B C35B 115.96(19) . . ?
C35B C36B C31B 124.7(2) . . ?
C42B C41B B1 127.03(18) . . ?
C42B C41B C46B 113.64(18) . . ?
C46B C41B B1 118.73(17) . . ?
F42B C42B C41B 121.51(18) . . ?
F42B C42B C43B 115.06(18) . . ?
C41B C42B C43B 123.42(19) . . ?
F43B C43B C42B 120.19(19) . . ?
F43B C43B C44B 119.61(19) . . ?
C44B C43B C42B 120.2(2) . . ?
F44B C44B C43B 120.3(2) . . ?
F44B C44B C45B 120.8(2) . . ?
C43B C44B C45B 118.87(19) . . ?
F45B C45B C44B 119.72(19) . . ?
F45B C45B C46B 121.1(2) . . ?
C46B C45B C44B 119.11(19) . . ?
F46B C46B C41B 119.16(18) . . ?
F46B C46B C45B 116.09(18) . . ?
C45B C46B C41B 124.74(19) . . ?
C1T O1T C5T 99.8(6) . . ?
C4T O1T C1T 105.3(4) . . ?
O1T C1T H1TA 111.4 . . ?
O1T C1T H1TB 111.4 . . ?
O1T C1T C2T 101.9(3) . . ?
H1TA C1T H1TB 109.3 . . ?
C2T C1T H1TA 111.4 . . ?
C2T C1T H1TB 111.4 . . ?
C1T C2T H2TA 111.1 . . ?
C1T C2T H2TB 111.1 . . ?
H2TA C2T H2TB 109.0 . . ?
C3T C2T C1T 103.4(4) . . ?
C3T C2T H2TA 111.1 . . ?
C3T C2T H2TB 111.1 . . ?
C2T C3T H3TA 112.1 . . ?
C2T C3T H3TB 112.1 . . ?
C2T C3T H3TC 110.5 . . ?
C2T C3T H3TD 110.5 . . ?
C2T C3T C5T 106.2(5) . . ?
H3TA C3T H3TB 109.8 . . ?
H3TC C3T H3TD 108.7 . . ?
C4T C3T C2T 98.2(6) . . ?
C4T C3T H3TA 112.1 . . ?
C4T C3T H3TB 112.1 . . ?
C5T C3T H3TC 110.5 . . ?
C5T C3T H3TD 110.5 . . ?
O1T C4T C3T 110.8(6) . . ?
O1T C4T H4TA 109.5 . . ?
O1T C4T H4TB 109.5 . . ?
C3T C4T H4TA 109.5 . . ?
C3T C4T H4TB 109.5 . . ?
H4TA C4T H4TB 108.1 . . ?
O1T C5T H5TA 110.9 . . ?
O1T C5T H5TB 110.9 . . ?
C3T C5T O1T 104.1(9) . . ?
C3T C5T H5TA 110.9 . . ?
C3T C5T H5TB 110.9 . . ?
H5TA C5T H5TB 109.0 . . ?
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 O1 1.9019(17) . ?
Fe1 N1 2.2653(19) . ?
Fe1 N2 2.227(2) . ?
Fe1 N3 2.211(2) . ?
Fe1 N4 2.1911(19) . ?
O1 C1 1.319(3) . ?
N1 C4 1.489(3) . ?
N1 C8 1.475(3) . ?
N1 C12 1.487(3) . ?
N2 C5 1.475(3) . ?
N2 C6 1.483(3) . ?
N2 C7 1.478(3) . ?
N3 C9 1.481(3) . ?
N3 C10 1.487(3) . ?
N3 C11 1.487(3) . ?
N4 C13 1.485(3) . ?
N4 C14 1.488(3) . ?
N4 C15 1.478(3) . ?
C1 C2 1.444(3) . ?
C1 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(3) 2_566 ?
C3 C2 1.398(3) 2_566 ?
C3 H3 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.520(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.520(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.526(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
B1 C11B 1.651(3) . ?
B1 C21B 1.656(3) . ?
B1 C31B 1.661(3) . ?
B1 C41B 1.652(3) . ?
F12B C12B 1.355(2) . ?
F13B C13B 1.337(3) . ?
F14B C14B 1.345(3) . ?
F15B C15B 1.345(3) . ?
F16B C16B 1.351(2) . ?
F22B C22B 1.354(2) . ?
F23B C23B 1.346(2) . ?
F24B C24B 1.343(2) . ?
F25B C25B 1.342(2) . ?
F26B C26B 1.353(2) . ?
F32B C32B 1.349(2) . ?
F33B C33B 1.344(3) . ?
F34B C34B 1.341(2) . ?
F35B C35B 1.352(3) . ?
F36B C36B 1.357(2) . ?
F42B C42B 1.349(2) . ?
F43B C43B 1.348(3) . ?
F44B C44B 1.346(2) . ?
F45B C45B 1.344(2) . ?
F46B C46B 1.354(2) . ?
C11B C12B 1.386(3) . ?
C11B C16B 1.399(3) . ?
C12B C13B 1.388(3) . ?
C13B C14B 1.385(3) . ?
C14B C15B 1.377(3) . ?
C15B C16B 1.382(3) . ?
C21B C22B 1.391(3) . ?
C21B C26B 1.394(3) . ?
C22B C23B 1.388(3) . ?
C23B C24B 1.372(3) . ?
C24B C25B 1.376(3) . ?
C25B C26B 1.382(3) . ?
C31B C32B 1.389(3) . ?
C31B C36B 1.394(3) . ?
C32B C33B 1.389(3) . ?
C33B C34B 1.375(3) . ?
C34B C35B 1.377(3) . ?
C35B C36B 1.382(3) . ?
C41B C42B 1.385(3) . ?
C41B C46B 1.399(3) . ?
C42B C43B 1.393(3) . ?
C43B C44B 1.376(3) . ?
C44B C45B 1.381(3) . ?
C45B C46B 1.379(3) . ?
O1T C1T 1.487(5) . ?
O1T C4T 1.434(9) . ?
O1T C5T 1.499(14) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T C2T 1.503(6) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.496(6) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T H3TC 0.9900 . ?
C3T H3TD 0.9900 . ?
C3T C4T 1.436(9) . ?
C3T C5T 1.497(13) . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306601
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.500 247.7 82.5 ?
