#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:22:00 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296300 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/38/7133871.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_7133871
loop_
_publ_author_name
'Fan, Zi-Xuan'
'Lian, Kai-Ting'
'Liao, Pei-Yu'
'Ruan, Ze-Yu'
'Ni, Zhao-Ping'
'Tong, Ming-Liang'
_publ_section_title
;
 Synergetic spin crossover and fluorescence in a mononuclear iron(III)
 complex.
;
_journal_issue                   90
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13227
_journal_page_last               13230
_journal_paper_doi               10.1039/d4cc05036c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C24 H16 Fe N4 O4, C2 H7 F N, H2 O'
_chemical_formula_sum            'C26 H25 F Fe N5 O5'
_chemical_formula_weight         562.36
_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     iterative
_audit_creation_date             2024-09-20
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-27 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                66.229(2)
_cell_angle_beta                 65.108(2)
_cell_angle_gamma                81.559(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3263(5)
_cell_length_b                   11.7230(6)
_cell_length_c                   12.4752(6)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    299.99
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.48
_cell_volume                     1253.20(11)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection       'APEX4 v2021.4-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      299.99
_diffrn_detector                 'Bruker PHOTON II-70 CMOS detector'
_diffrn_detector_type            'CMOS active pixel sensor detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24099
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.946
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1293 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.8636.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.143
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0338
_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)+(0.0415P)²+0.5460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4758
_reflns_number_total             5441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05036c2.cif
_cod_data_source_block           1_300K
_cod_depositor_comments
'Adding full bibliography for 7133868--7133871.cif.'
_cod_database_code               7133871
_shelx_shelxl_version_number     2018/3
_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   0.912
_shelx_estimated_absorpt_t_min   0.810
_olex2_refinement_description
;
1. Others
 Fixed Sof: F1(0.85) O5(0.75) H5D(0.75) H5E(0.75) H26A(0.5) H26B(0.5)
 H26C(0.5) H26D(0.5) O5A(0.25) H5AA(0.25) H5AB(0.25) F1A(0.15)
2.a Riding coordinates:
 O5(H5D,H5E)
2.b Free rotating group:
 O5A(H5AA,H5AB)
2.c Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C26(H26C,H26D)
2.d Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14), C23(H23), C15(H15), C20(H20), C8(H8), C22(H22), C21(H21),
 C5(H5), C16(H16), C2(H2), C11(H11), C3(H3), C10(H10), C9(H9), C4(H4)
2.e Idealised Me refined as rotating group:
 N5(H5A,H5B,H5C)
;
_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 0.67830(2) 0.37907(2) 0.73771(2) 0.03046(9) Uani 1 1 d . . . . .
O2 O 0.55208(15) 0.48622(14) 0.65231(14) 0.0492(3) Uani 1 1 d . . . . .
O3 O 0.83953(13) 0.42415(11) 0.56399(12) 0.0372(3) Uani 1 1 d . . . . .
O4 O 0.52449(15) 0.28925(13) 0.89444(13) 0.0469(3) Uani 1 1 d . . . . .
O1 O 0.82630(13) 0.33961(11) 0.80723(12) 0.0356(3) Uani 1 1 d . . . . .
F1 F 0.0775(2) 0.07587(18) 0.81330(19) 0.0889(6) Uani 0.85 1 d . . P A 1
O5 O 0.2886(3) 0.3666(3) 0.7352(3) 0.0742(7) Uani 0.75 1 d . . P B 2
H5D H 0.374786 0.384621 0.681888 0.111 Uiso 0.75 1 d R U P B 2
H5E H 0.290206 0.355691 0.806248 0.111 Uiso 0.75 1 d R U P B 2
N3 N 0.67666(14) 0.21955(13) 0.69405(13) 0.0302(3) Uani 1 1 d . . . . .
N4 N 0.58953(16) 0.12592(13) 0.74889(14) 0.0343(3) Uani 1 1 d . . . . .
N5 N 0.11129(16) 0.33281(15) 0.63184(15) 0.0402(4) Uani 1 1 d . . . . .
H5A H 0.115706 0.398271 0.561689 0.048 Uiso 1 1 calc R U . . .
H5B H 0.170660 0.345786 0.661063 0.048 Uiso 1 1 calc R U . . .
H5C H 0.022532 0.322354 0.691224 0.048 Uiso 1 1 calc R U . . .
N2 N 0.64948(15) 0.53628(13) 0.79176(14) 0.0321(3) Uani 1 1 d . . . . .
N1 N 0.67333(16) 0.55137(14) 0.87686(14) 0.0355(3) Uani 1 1 d . . . . .
C24 C 0.44175(18) 0.19454(16) 0.93000(17) 0.0352(4) Uani 1 1 d . . . . .
C7 C 0.57914(19) 0.63450(17) 0.72599(18) 0.0381(4) Uani 1 1 d . . . . .
C1 C 0.82325(18) 0.36034(16) 0.90537(16) 0.0324(3) Uani 1 1 d . . . . .
C6 C 0.74800(18) 0.46061(16) 0.93992(16) 0.0334(4) Uani 1 1 d . . . . .
C13 C 0.87145(18) 0.33928(16) 0.51185(16) 0.0319(3) Uani 1 1 d . . . . .
C18 C 0.79184(18) 0.22514(16) 0.57883(16) 0.0316(3) Uani 1 1 d . . . . .
C17 C 0.8292(2) 0.13005(18) 0.53182(19) 0.0420(4) Uani 1 1 d . . . . .
H17 H 0.778544 0.054274 0.578528 0.050 Uiso 1 1 calc R U . . .
C14 C 0.9841(2) 0.35684(19) 0.39302(18) 0.0404(4) Uani 1 1 d . . . . .
H14 H 1.036420 0.431776 0.345657 0.048 Uiso 1 1 calc R U . . .
C12 C 0.53214(19) 0.60136(19) 0.65170(19) 0.0422(4) Uani 1 1 d . . . . .
C19 C 0.47358(18) 0.11461(16) 0.86164(17) 0.0338(4) Uani 1 1 d . . . . .
C23 C 0.3152(2) 0.16955(19) 1.04096(19) 0.0444(4) Uani 1 1 d . . . . .
H23 H 0.290671 0.221932 1.085727 0.053 Uiso 1 1 calc R U . . .
C15 C 1.0175(2) 0.2629(2) 0.34617(19) 0.0475(5) Uani 1 1 d . . . . .
H15 H 1.091795 0.275865 0.266864 0.057 Uiso 1 1 calc R U . . .
C20 C 0.3817(2) 0.01080(17) 0.91146(19) 0.0421(4) Uani 1 1 d . . . . .
H20 H 0.404560 -0.043519 0.868965 0.050 Uiso 1 1 calc R U . . .
C8 C 0.5585(3) 0.7529(2) 0.7302(2) 0.0560(6) Uani 1 1 d . . . . .
H8 H 0.588442 0.772396 0.781639 0.067 Uiso 1 1 calc R U . . .
C25 C 0.1532(2) 0.2188(2) 0.6009(2) 0.0493(5) Uani 1 1 d . . . . .
H25A H 0.233793 0.239463 0.518864 0.059 Uiso 1 1 calc R U . . .
H25B H 0.074386 0.190760 0.593767 0.059 Uiso 1 1 calc R U . . .
C22 C 0.2267(2) 0.0693(2) 1.0848(2) 0.0488(5) Uani 1 1 d . . . . .
H22 H 0.143402 0.055144 1.158441 0.059 Uiso 1 1 calc R U . . .
C21 C 0.2602(2) -0.01158(19) 1.0203(2) 0.0503(5) Uani 1 1 d . . . . .
H21 H 0.200540 -0.079816 1.051148 0.060 Uiso 1 1 calc R U . . .
C5 C 0.7528(2) 0.4786(2) 1.04334(19) 0.0452(4) Uani 1 1 d . . . . .
H5 H 0.703083 0.543891 1.065938 0.054 Uiso 1 1 calc R U . . .
C16 C 0.9419(2) 0.1493(2) 0.4155(2) 0.0504(5) Uani 1 1 d . . . . .
H16 H 0.967462 0.086465 0.383348 0.060 Uiso 1 1 calc R U . . .
C2 C 0.9026(2) 0.28579(19) 0.9749(2) 0.0452(5) Uani 1 1 d . . . . .
H2 H 0.955383 0.221466 0.952483 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4647(2) 0.6922(2) 0.5793(2) 0.0593(6) Uani 1 1 d . . . . .
H11 H 0.432623 0.673278 0.528833 0.071 Uiso 1 1 calc R U . . .
C3 C 0.9038(3) 0.3061(2) 1.0759(2) 0.0548(5) Uani 1 1 d . . . . .
H3 H 0.955829 0.254239 1.121464 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4462(3) 0.8094(3) 0.5831(3) 0.0715(8) Uani 1 1 d . . . . .
H10 H 0.401202 0.868837 0.535011 0.086 Uiso 1 1 calc R U . . .
C9 C 0.4932(3) 0.8410(2) 0.6573(3) 0.0726(8) Uani 1 1 d . . . . .
H9 H 0.480730 0.921018 0.657727 0.087 Uiso 1 1 calc R U . . .
C4 C 0.8282(3) 0.4031(2) 1.1109(2) 0.0549(6) Uani 1 1 d . . . . .
H4 H 0.829453 0.415939 1.179357 0.066 Uiso 1 1 calc R U . . .
C26 C 0.1924(3) 0.1155(2) 0.7000(3) 0.0615(6) Uani 1 1 d . . . . .
H26A H 0.228180 0.046617 0.672137 0.074 Uiso 0.5 1 calc R U P A 1
H26B H 0.267794 0.144510 0.710754 0.074 Uiso 0.5 1 calc R U P A 1
H26C H 0.290793 0.128392 0.683565 0.074 Uiso 0.5 1 calc R U P A 2
H26D H 0.132546 0.118046 0.783274 0.074 Uiso 0.5 1 calc R U P A 2
O5A O 0.3291(7) 0.4259(8) 0.6284(7) 0.0645(18) Uani 0.25 1 d G . P C 1
H5AA H 0.386650 0.443915 0.652289 0.097 Uiso 0.25 1 d G U P C 1
H5AB H 0.373629 0.448146 0.547979 0.097 Uiso 0.25 1 d G U P C 1
F1A F 0.179(2) 0.0155(13) 0.702(2) 0.170(8) Uani 0.15 1 d . . 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 0.0033 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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O2 Fe1 O3 88.20(6) . . ?
O2 Fe1 N3 97.44(6) . . ?
O2 Fe1 N2 78.06(6) . . ?
O3 Fe1 N3 78.58(5) . . ?
O3 Fe1 N2 107.20(5) . . ?
O4 Fe1 O2 95.16(7) . . ?
O4 Fe1 O3 161.91(5) . . ?
O4 Fe1 O1 96.50(6) . . ?
O4 Fe1 N3 83.36(5) . . ?
O4 Fe1 N2 90.87(5) . . ?
O1 Fe1 O2 157.41(6) . . ?
O1 Fe1 O3 86.69(5) . . ?
O1 Fe1 N3 103.08(5) . . ?
O1 Fe1 N2 82.47(5) . . ?
N2 Fe1 N3 172.38(5) . . ?
C12 O2 Fe1 116.42(12) . . ?
C13 O3 Fe1 116.41(11) . . ?
C24 O4 Fe1 133.21(12) . . ?
C1 O1 Fe1 127.41(10) . . ?
H5D O5 H5E 104.5 . . ?
N4 N3 Fe1 132.63(11) . . ?
N4 N3 C18 115.66(14) . . ?
C18 N3 Fe1 111.64(11) . . ?
N3 N4 C19 118.97(14) . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C25 N5 H5A 109.5 . . ?
C25 N5 H5B 109.5 . . ?
C25 N5 H5C 109.5 . . ?
N1 N2 Fe1 131.48(11) . . ?
N1 N2 C7 116.35(14) . . ?
C7 N2 Fe1 111.89(11) . . ?
N2 N1 C6 118.63(14) . . ?
O4 C24 C19 123.32(16) . . ?
O4 C24 C23 118.95(17) . . ?
C23 C24 C19 117.73(17) . . ?
C12 C7 N2 112.84(16) . . ?
C8 C7 N2 125.47(18) . . ?
C8 C7 C12 121.69(17) . . ?
O1 C1 C6 122.65(15) . . ?
O1 C1 C2 119.67(16) . . ?
C2 C1 C6 117.60(16) . . ?
N1 C6 C1 126.69(16) . . ?
N1 C6 C5 113.82(16) . . ?
C5 C6 C1 119.38(16) . . ?
O3 C13 C18 119.55(15) . . ?
O3 C13 C14 122.43(16) . . ?
C14 C13 C18 118.00(16) . . ?
N3 C18 C13 113.42(15) . . ?
C17 C18 N3 125.42(16) . . ?
C17 C18 C13 121.16(16) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 C18 119.47(19) . . ?
C16 C17 H17 120.3 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.08(18) . . ?
C15 C14 H14 120.0 . . ?
O2 C12 C7 119.57(16) . . ?
O2 C12 C11 122.4(2) . . ?
C7 C12 C11 118.0(2) . . ?
N4 C19 C24 126.53(16) . . ?
N4 C19 C20 114.36(16) . . ?
C20 C19 C24 119.10(16) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.42(19) . . ?
C22 C23 H23 119.3 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.25(18) . . ?
C16 C15 H15 119.4 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.62(19) . . ?
C21 C20 H20 119.2 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.4 . . ?
N5 C25 H25A 109.2 . . ?
N5 C25 H25B 109.2 . . ?
N5 C25 C26 112.16(19) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.90(19) . . ?
C21 C22 H22 119.6 . . ?
C20 C21 C22 119.16(19) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.73(19) . . ?
C4 C5 H5 119.1 . . ?
C17 C16 C15 119.94(19) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.17(18) . . ?
C3 C2 H2 119.4 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.17(19) . . ?
C4 C3 H3 119.4 . . ?
C11 C10 H10 119.2 . . ?
C11 C10 C9 121.6(2) . . ?
C9 C10 H10 119.2 . . ?
C8 C9 C10 119.6(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C5 C4 C3 118.92(19) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
F1 C26 C25 110.7(2) . . ?
F1 C26 H26A 109.5 . . ?
F1 C26 H26B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.1 . . ?
C25 C26 H26D 109.1 . . ?
H26A C26 H26B 108.1 . . ?
H26C C26 H26D 107.8 . . ?
F1A C26 C25 112.7(11) . . ?
F1A C26 H26C 109.1 . . ?
F1A C26 H26D 109.1 . . ?
H5AA O5A H5AB 104.5 . . ?
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 2.0052(13) . ?
Fe1 O3 2.0114(13) . ?
Fe1 O4 1.9160(13) . ?
Fe1 O1 1.9715(12) . ?
Fe1 N3 2.1522(14) . ?
Fe1 N2 2.1475(14) . ?
O2 C12 1.333(3) . ?
O3 C13 1.329(2) . ?
O4 C24 1.312(2) . ?
O1 C1 1.328(2) . ?
F1 C26 1.357(3) . ?
O5 H5D 0.8499 . ?
O5 H5E 0.8500 . ?
N3 N4 1.284(2) . ?
N3 C18 1.412(2) . ?
N4 C19 1.381(2) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
N5 C25 1.493(3) . ?
N2 N1 1.266(2) . ?
N2 C7 1.422(2) . ?
N1 C6 1.393(2) . ?
C24 C19 1.425(3) . ?
C24 C23 1.404(3) . ?
C7 C12 1.403(3) . ?
C7 C8 1.392(3) . ?
C1 C6 1.425(2) . ?
C1 C2 1.401(2) . ?
C6 C5 1.410(3) . ?
C13 C18 1.417(2) . ?
C13 C14 1.402(2) . ?
C18 C17 1.395(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.380(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(3) . ?
C12 C11 1.404(3) . ?
C19 C20 1.415(2) . ?
C23 H23 0.9300 . ?
C23 C22 1.375(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.364(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.493(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.397(3) . ?
C21 H21 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.360(3) . ?
C16 H16 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.378(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.376(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.392(4) . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C26 H26D 0.9700 . ?
C26 F1A 1.190(15) . ?
O5A H5AA 0.8500 . ?
O5A H5AB 0.8501 . ?
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
_geom_hbond_publ_flag
O5 H5D O2 0.85 2.15 2.832(3) 137.0 . yes
N5 H5A O3 0.89 2.01 2.848(2) 156.1 2_666 yes
N5 H5B O5 0.89 1.90 2.790(3) 176.0 . yes
N5 H5B O5A 0.89 1.82 2.618(6) 148.3 . yes
N5 H5C O1 0.89 1.97 2.847(2) 167.4 1_455 yes
O5A H5AA O2 0.85 1.85 2.667(6) 161.5 . yes
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 O2 C12 C7 -10.1(2) . . . . ?
Fe1 O2 C12 C11 170.16(16) . . . . ?
Fe1 O3 C13 C18 0.52(19) . . . . ?
Fe1 O3 C13 C14 -178.02(13) . . . . ?
Fe1 O4 C24 C19 16.1(3) . . . . ?
Fe1 O4 C24 C23 -163.99(14) . . . . ?
Fe1 O1 C1 C6 -29.4(2) . . . . ?
Fe1 O1 C1 C2 154.13(14) . . . . ?
Fe1 N3 N4 C19 -3.1(2) . . . . ?
Fe1 N3 C18 C13 -6.72(17) . . . . ?
Fe1 N3 C18 C17 172.62(14) . . . . ?
Fe1 N2 N1 C6 9.7(2) . . . . ?
Fe1 N2 C7 C12 6.14(19) . . . . ?
Fe1 N2 C7 C8 -172.89(17) . . . . ?
O2 C12 C11 C10 179.5(2) . . . . ?
O3 C13 C18 N3 4.4(2) . . . . ?
O3 C13 C18 C17 -174.95(15) . . . . ?
O3 C13 C14 C15 176.62(17) . . . . ?
O4 C24 C19 N4 -2.3(3) . . . . ?
O4 C24 C19 C20 176.55(17) . . . . ?
O4 C24 C23 C22 -177.99(19) . . . . ?
O1 C1 C6 N1 -2.4(3) . . . . ?
O1 C1 C6 C5 -178.34(17) . . . . ?
O1 C1 C2 C3 178.9(2) . . . . ?
N3 N4 C19 C24 -3.3(3) . . . . ?
N3 N4 C19 C20 177.78(15) . . . . ?
N3 C18 C17 C16 177.94(17) . . . . ?
N4 N3 C18 C13 170.49(14) . . . . ?
N4 N3 C18 C17 -10.2(2) . . . . ?
N4 C19 C20 C21 -178.16(18) . . . . ?
N5 C25 C26 F1 65.0(3) . . . . ?
N5 C25 C26 F1A 156.3(13) . . . . ?
N2 N1 C6 C1 11.5(3) . . . . ?
N2 N1 C6 C5 -172.38(16) . . . . ?
N2 C7 C12 O2 2.1(3) . . . . ?
N2 C7 C12 C11 -178.17(17) . . . . ?
N2 C7 C8 C9 177.4(2) . . . . ?
N1 N2 C7 C12 -168.46(16) . . . . ?
N1 N2 C7 C8 12.5(3) . . . . ?
N1 C6 C5 C4 -176.1(2) . . . . ?
C24 C19 C20 C21 2.8(3) . . . . ?
C24 C23 C22 C21 0.2(3) . . . . ?
C7 N2 N1 C6 -176.99(15) . . . . ?
C7 C12 C11 C10 -0.2(3) . . . . ?
C7 C8 C9 C10 1.5(4) . . . . ?
C1 C6 C5 C4 0.4(3) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C6 C1 C2 C3 2.2(3) . . . . ?
C6 C5 C4 C3 0.6(4) . . . . ?
C13 C18 C17 C16 -2.8(3) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C18 N3 N4 C19 -179.55(14) . . . . ?
C18 C13 C14 C15 -1.9(3) . . . . ?
C18 C17 C16 C15 0.1(3) . . . . ?
C14 C13 C18 N3 -176.98(14) . . . . ?
C14 C13 C18 C17 3.6(2) . . . . ?
C14 C15 C16 C17 1.6(3) . . . . ?
C12 C7 C8 C9 -1.5(3) . . . . ?
C12 C11 C10 C9 0.2(4) . . . . ?
C19 C24 C23 C22 1.9(3) . . . . ?
C19 C20 C21 C22 -0.7(3) . . . . ?
C23 C24 C19 N4 177.74(17) . . . . ?
C23 C24 C19 C20 -3.4(3) . . . . ?
C23 C22 C21 C20 -0.9(3) . . . . ?
C8 C7 C12 O2 -178.86(19) . . . . ?
C8 C7 C12 C11 0.9(3) . . . . ?
C2 C1 C6 N1 174.23(18) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C11 C10 C9 C8 -0.8(4) . . . . ?
