#------------------------------------------------------------------------------
#$Date: 2023-08-17 01:57:57 +0300 (Thu, 17 Aug 2023) $
#$Revision: 285797 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/37/7713753.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_7713753
loop_
_publ_author_name
'Sundaresan, Sriram'
'Becker, Jens-Georg'
'Eppelsheimer, Julian'
'Sedykh, Alexander E.'
'Carrella, Luca'
'Müller-Buschbaum, Klaus'
'Rentschler, Eva'
_publ_section_title
;
 Synergetic Spin Singlet-Quintet Switching and Luminescence in mononuclear
 Fe(II) 1,3,4-Oxadiazole Tetradentate Chelates with NCBH3 Co-ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02420B
_journal_year                    2023
_chemical_formula_moiety         'C27 H27 B2 Fe N7 O, 1.5(C H4 O)'
_chemical_formula_sum            'C28.5 H33 B2 Fe N7 O2.5'
_chemical_formula_weight         591.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-07-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-07-24 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.813(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.7229(7)
_cell_length_b                   10.9749(2)
_cell_length_c                   21.1290(6)
_cell_measurement_reflns_used    56147
_cell_measurement_temperature    220
_cell_measurement_theta_max      30.96
_cell_measurement_theta_min      1.94
_cell_volume                     6164.9(3)
_computing_cell_refinement
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      220.15
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 100K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details
;
 1488 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            56550
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.123
_diffrn_reflns_theta_min         1.938
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_correction_T_min  0.4678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         9010
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1024P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6187
_reflns_number_total             9010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02420b2.cif
_cod_data_source_block           je-266-1b-220k_b
_cod_original_formula_sum        'C28.50 H33 B2 Fe N7 O2.50'
_cod_database_code               7713753
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O2-C28
 1.48 with sigma of 0.02
 C29-O3 \\sim C30-O4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O3)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: O2(0.5) H2(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C30(0.5)
 H30A(0.5) H30B(0.5) H30C(0.5) O3(0.5) H3A(0.5) O4(0.5) H4A(0.5) C29(0.5)
 H29A(0.5) H29B(0.5) H29C(0.5)
5.a Riding coordinates:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C)
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C14(H14A,H14B), C13(H13A,H13B)
5.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C1(H1), C20(H20), C9(H9), C22(H22), C24(H24), C19(H19), C3(H3),
 C23(H23), C17(H17), C8(H8), C18(H18), C4(H4), C5(H5), C6(H6)
5.d Idealised Me refined as rotating group:
 B1(H1A,H1B,H1C), B2(H2A,H2B,H2C), C29(H29A,H29B,H29C)
5.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3A), O4(H4A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.24246(2) 0.62951(2) 0.62730(2) 0.03596(9) Uani 1 1 d . . . . .
O1 O 0.35549(4) 0.43014(10) 0.54618(6) 0.0409(3) Uani 1 1 d . . . . .
N2 N 0.30466(5) 0.57393(11) 0.57264(6) 0.0372(3) Uani 1 1 d . . . . .
N3 N 0.25572(6) 0.43010(12) 0.65559(7) 0.0421(3) Uani 1 1 d . . . . .
N5 N 0.19207(6) 0.53177(12) 0.56011(7) 0.0412(3) Uani 1 1 d . . . . .
N4 N 0.30151(6) 0.63925(13) 0.70472(7) 0.0431(3) Uani 1 1 d . . . . .
N1 N 0.33642(6) 0.62507(12) 0.53074(7) 0.0392(3) Uani 1 1 d . . . . .
N6 N 0.24137(6) 0.81135(13) 0.60481(8) 0.0450(3) Uani 1 1 d . . . . .
N7 N 0.18369(7) 0.64717(14) 0.68893(8) 0.0509(4) Uani 1 1 d . . . . .
C11 C 0.36510(6) 0.53740(15) 0.51591(8) 0.0399(3) Uani 1 1 d . . . . .
C26 C 0.23843(7) 0.91505(15) 0.59874(8) 0.0405(3) Uani 1 1 d . . . . .
C12 C 0.31723(6) 0.46132(14) 0.58005(8) 0.0381(3) Uani 1 1 d . . . . .
C16 C 0.31000(8) 0.53504(19) 0.73830(8) 0.0503(5) Uani 1 1 d . . . . .
C21 C 0.18358(7) 0.41448(15) 0.57493(9) 0.0443(4) Uani 1 1 d . . . . .
C15 C 0.20573(8) 0.37399(14) 0.64011(10) 0.0480(4) Uani 1 1 d . . . . .
H15A H 0.183365 0.398035 0.671932 0.058 Uiso 1 1 calc R U . . .
H15B H 0.208898 0.285035 0.641042 0.058 Uiso 1 1 calc R U . . .
C14 C 0.27158(8) 0.43680(18) 0.72469(9) 0.0538(5) Uani 1 1 d . . . . .
H14A H 0.285805 0.358340 0.739543 0.065 Uiso 1 1 calc R U . . .
H14B H 0.242286 0.453716 0.747686 0.065 Uiso 1 1 calc R U . . .
C10 C 0.40437(7) 0.54192(18) 0.47265(9) 0.0459(4) Uani 1 1 d . . . . .
C2 C 0.47404(7) 0.4514(2) 0.42426(10) 0.0565(5) Uani 1 1 d . . . . .
C25 C 0.17160(7) 0.57472(17) 0.50389(9) 0.0487(4) Uani 1 1 d . . . . .
H25 H 0.177505 0.656364 0.493436 0.058 Uiso 1 1 calc R U . . .
C1 C 0.43563(7) 0.44439(19) 0.46619(9) 0.0488(4) Uani 1 1 d . . . . .
H1 H 0.431661 0.372720 0.489524 0.059 Uiso 1 1 calc R U . . .
C20 C 0.33380(7) 0.73180(19) 0.71467(9) 0.0510(4) Uani 1 1 d . . . . .
H20 H 0.327912 0.803529 0.690758 0.061 Uiso 1 1 calc R U . . .
C27 C 0.15277(8) 0.65373(19) 0.72145(10) 0.0531(5) Uani 1 1 d . . . . .
C13 C 0.29406(8) 0.37047(14) 0.62001(10) 0.0481(4) Uani 1 1 d . . . . .
H13A H 0.320094 0.333522 0.649998 0.058 Uiso 1 1 calc R U . . .
H13B H 0.278270 0.305680 0.593011 0.058 Uiso 1 1 calc R U . . .
C9 C 0.40934(9) 0.6497(2) 0.43695(11) 0.0625(5) Uani 1 1 d . . . . .
H9 H 0.387317 0.715516 0.440771 0.075 Uiso 1 1 calc R U . . .
C22 C 0.15558(9) 0.33742(18) 0.53297(11) 0.0596(5) Uani 1 1 d . . . . .
H22 H 0.150912 0.255362 0.543681 0.072 Uiso 1 1 calc R U . . .
C7 C 0.47923(9) 0.5607(3) 0.39027(11) 0.0659(6) Uani 1 1 d . . . . .
C24 C 0.14216(9) 0.5037(2) 0.46069(11) 0.0618(5) Uani 1 1 d . . . . .
H24 H 0.127557 0.537033 0.422192 0.074 Uiso 1 1 calc R U . . .
C19 C 0.37541(8) 0.7259(3) 0.75871(11) 0.0683(6) Uani 1 1 d . . . . .
H19 H 0.397406 0.792624 0.765002 0.082 Uiso 1 1 calc R U . . .
C3 C 0.50569(8) 0.3532(3) 0.41502(13) 0.0712(7) Uani 1 1 d . . . . .
H3 H 0.501939 0.279935 0.437113 0.085 Uiso 1 1 calc R U . . .
C23 C 0.13465(10) 0.3829(2) 0.47521(13) 0.0682(6) Uani 1 1 d . . . . .
H23 H 0.115536 0.332078 0.446198 0.082 Uiso 1 1 calc R U . . .
C17 C 0.35128(10) 0.5242(3) 0.78315(10) 0.0734(7) Uani 1 1 d . . . . .
H17 H 0.356926 0.451832 0.806559 0.088 Uiso 1 1 calc R U . . .
C8 C 0.44635(10) 0.6577(3) 0.39687(12) 0.0723(7) Uani 1 1 d . . . . .
H8 H 0.449697 0.729516 0.373433 0.087 Uiso 1 1 calc R U . . .
B1 B 0.23345(9) 1.05840(18) 0.59317(11) 0.0499(5) Uani 1 1 d . . . . .
H1A H 0.190400 1.086601 0.592565 0.075 Uiso 1 1 calc R U . . .
H1B H 0.249079 1.091582 0.545289 0.075 Uiso 1 1 calc R U . . .
H1C H 0.257121 1.104841 0.637480 0.075 Uiso 1 1 calc R U . . .
C18 C 0.38411(10) 0.6214(3) 0.79303(12) 0.0829(9) Uani 1 1 d . . . . .
H18 H 0.412316 0.615491 0.823299 0.099 Uiso 1 1 calc R U . . .
C4 C 0.54202(11) 0.3623(3) 0.37427(16) 0.0916(10) Uani 1 1 d . . . . .
H4 H 0.562940 0.295436 0.368082 0.110 Uiso 1 1 calc R U . . .
C5 C 0.54802(12) 0.4711(4) 0.34185(17) 0.1054(13) Uani 1 1 d . . . . .
H5 H 0.573577 0.476660 0.314515 0.126 Uiso 1 1 calc R U . . .
C6 C 0.51857(11) 0.5678(4) 0.34841(14) 0.0926(10) Uani 1 1 d . . . . .
H6 H 0.523457 0.639993 0.325889 0.111 Uiso 1 1 calc R U . . .
B2 B 0.10974(13) 0.6657(5) 0.76740(18) 0.1049(14) Uani 1 1 d . . . . .
H2A H 0.108847 0.767244 0.787055 0.157 Uiso 1 1 calc R U . . .
H2B H 0.117811 0.596963 0.810784 0.157 Uiso 1 1 calc R U . . .
H2C H 0.070242 0.641998 0.738884 0.157 Uiso 1 1 calc R U . . .
O2 O 0.4523(2) 0.9425(6) 0.6830(4) 0.145(2) Uani 0.5 1 d D U P A -1
H2 H 0.465892 0.965307 0.651431 0.217 Uiso 0.5 1 calc R U P A -1
C28 C 0.4885(6) 0.9063(12) 0.7298(8) 0.208(7) Uani 0.5 1 d D U P A -1
H28A H 0.518246 0.955375 0.729739 0.312 Uiso 0.5 1 d R U P A -1
H28B H 0.496666 0.822735 0.722349 0.312 Uiso 0.5 1 d R U P A -1
H28C H 0.475416 0.913415 0.770359 0.312 Uiso 0.5 1 d R U P A -1
C30 C 0.4510(15) -0.050(4) 0.4503(17) 0.57(4) Uani 0.5 1 d D U P B 2
H30A H 0.485979 -0.048691 0.467758 0.861 Uiso 0.5 1 d R U P B 2
H30B H 0.441319 -0.132921 0.438608 0.861 Uiso 0.5 1 d R U P B 2
H30C H 0.430069 -0.020351 0.481898 0.861 Uiso 0.5 1 d R U P B 2
O3 O 0.4955(3) 0.0064(8) 0.4176(4) 0.154(3) Uani 0.5 1 d D U P C 1
H3A H 0.500343 -0.065000 0.429602 0.231 Uiso 0.5 1 calc R U P C 1
O4 O 0.4455(3) 0.0228(9) 0.3964(5) 0.183(3) Uani 0.5 1 d D U P B 2
H4A H 0.471744 0.020958 0.378547 0.275 Uiso 0.5 1 calc R U P B 2
C29 C 0.4889(6) 0.0794(11) 0.4695(7) 0.201(6) Uani 0.5 1 d D U P C 1
H29A H 0.461790 0.136644 0.458246 0.302 Uiso 0.5 1 calc R U P C 1
H29B H 0.519693 0.123765 0.482020 0.302 Uiso 0.5 1 calc R U P C 1
H29C H 0.480518 0.028882 0.504598 0.302 Uiso 0.5 1 calc R U P C 1
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'
B B 0.0013 0.0007 '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
N2 Fe1 N3 76.52(5) . . ?
N5 Fe1 N2 88.33(5) . . ?
N5 Fe1 N3 76.38(5) . . ?
N5 Fe1 N4 152.80(5) . . ?
N5 Fe1 N7 89.88(6) . . ?
N4 Fe1 N2 83.02(5) . . ?
N4 Fe1 N3 76.53(6) . . ?
N6 Fe1 N2 98.14(6) . . ?
N6 Fe1 N3 171.86(6) . . ?
N6 Fe1 N5 109.90(6) . . ?
N6 Fe1 N4 96.87(6) . . ?
N6 Fe1 N7 93.36(6) . . ?
N7 Fe1 N2 168.28(5) . . ?
N7 Fe1 N3 91.80(5) . . ?
N7 Fe1 N4 93.41(6) . . ?
C12 O1 C11 102.50(12) . . ?
N1 N2 Fe1 139.10(10) . . ?
C12 N2 Fe1 113.81(11) . . ?
C12 N2 N1 107.08(13) . . ?
C15 N3 Fe1 103.20(10) . . ?
C15 N3 C14 113.65(14) . . ?
C15 N3 C13 111.06(15) . . ?
C14 N3 Fe1 103.39(10) . . ?
C14 N3 C13 112.24(15) . . ?
C13 N3 Fe1 112.75(9) . . ?
C21 N5 Fe1 115.66(12) . . ?
C25 N5 Fe1 125.67(12) . . ?
C25 N5 C21 118.52(16) . . ?
C16 N4 Fe1 115.26(13) . . ?
C20 N4 Fe1 124.63(13) . . ?
C20 N4 C16 119.27(17) . . ?
C11 N1 N2 105.50(12) . . ?
C26 N6 Fe1 172.08(15) . . ?
C27 N7 Fe1 178.47(16) . . ?
O1 C11 C10 119.97(15) . . ?
N1 C11 O1 112.47(14) . . ?
N1 C11 C10 127.56(16) . . ?
N6 C26 B1 177.59(19) . . ?
O1 C12 C13 120.93(13) . . ?
N2 C12 O1 112.43(14) . . ?
N2 C12 C13 126.64(15) . . ?
N4 C16 C14 115.65(16) . . ?
N4 C16 C17 120.7(2) . . ?
C17 C16 C14 123.6(2) . . ?
N5 C21 C15 115.64(16) . . ?
N5 C21 C22 121.70(18) . . ?
C22 C21 C15 122.65(16) . . ?
N3 C15 C21 109.97(14) . . ?
N3 C15 H15A 109.7 . . ?
N3 C15 H15B 109.7 . . ?
C21 C15 H15A 109.7 . . ?
C21 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N3 C14 C16 110.34(14) . . ?
N3 C14 H14A 109.6 . . ?
N3 C14 H14B 109.6 . . ?
C16 C14 H14A 109.6 . . ?
C16 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C1 C10 C11 121.24(18) . . ?
C1 C10 C9 120.50(18) . . ?
C9 C10 C11 118.26(17) . . ?
C7 C2 C1 118.4(2) . . ?
C3 C2 C1 122.0(2) . . ?
C3 C2 C7 119.5(2) . . ?
N5 C25 H25 118.7 . . ?
N5 C25 C24 122.65(18) . . ?
C24 C25 H25 118.7 . . ?
C10 C1 C2 120.2(2) . . ?
C10 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
N4 C20 H20 118.8 . . ?
N4 C20 C19 122.4(2) . . ?
C19 C20 H20 118.8 . . ?
N7 C27 B2 178.8(3) . . ?
N3 C13 H13A 109.7 . . ?
N3 C13 H13B 109.7 . . ?
C12 C13 N3 109.99(12) . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.7(2) . . ?
C8 C9 H9 120.2 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.19(19) . . ?
C23 C22 H22 120.4 . . ?
C2 C7 C6 118.2(3) . . ?
C8 C7 C2 120.1(2) . . ?
C8 C7 C6 121.6(3) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 C25 118.7(2) . . ?
C23 C24 H24 120.6 . . ?
C20 C19 H19 120.6 . . ?
C18 C19 C20 118.8(3) . . ?
C18 C19 H19 120.6 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(2) . . ?
C24 C23 H23 120.4 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.1(2) . . ?
C18 C17 H17 120.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C26 B1 H1A 109.5 . . ?
C26 B1 H1B 109.5 . . ?
C26 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.1(3) . . ?
C6 C5 H5 119.0 . . ?
C7 C6 H6 120.2 . . ?
C5 C6 C7 119.6(4) . . ?
C5 C6 H6 120.2 . . ?
C27 B2 H2A 109.5 . . ?
C27 B2 H2B 109.5 . . ?
C27 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
C28 O2 H2 109.5 . . ?
O2 C28 H28A 111.1 . . ?
O2 C28 H28B 108.2 . . ?
O2 C28 H28C 109.0 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C30 H30A 108.8 . . ?
O4 C30 H30B 109.2 . . ?
O4 C30 H30C 110.5 . . ?
C29 O3 H3A 109.5 . . ?
C30 O4 H4A 109.5 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
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 N2 2.2041(14) . ?
Fe1 N3 2.2868(13) . ?
Fe1 N5 2.1429(15) . ?
Fe1 N4 2.1573(15) . ?
Fe1 N6 2.0510(15) . ?
Fe1 N7 2.1479(18) . ?
O1 C11 1.376(2) . ?
O1 C12 1.3500(19) . ?
N2 N1 1.4040(19) . ?
N2 C12 1.2860(19) . ?
N3 C15 1.477(3) . ?
N3 C14 1.480(2) . ?
N3 C13 1.483(2) . ?
N5 C21 1.349(2) . ?
N5 C25 1.342(2) . ?
N4 C16 1.353(2) . ?
N4 C20 1.335(3) . ?
N1 C11 1.288(2) . ?
N6 C26 1.147(2) . ?
N7 C27 1.129(3) . ?
C11 C10 1.461(2) . ?
C26 B1 1.582(3) . ?
C12 C13 1.482(2) . ?
C16 C14 1.496(3) . ?
C16 C17 1.385(3) . ?
C21 C15 1.510(3) . ?
C21 C22 1.388(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C10 C1 1.373(3) . ?
C10 C9 1.417(3) . ?
C2 C1 1.424(3) . ?
C2 C7 1.412(4) . ?
C2 C3 1.396(3) . ?
C25 H25 0.9400 . ?
C25 C24 1.384(3) . ?
C1 H1 0.9400 . ?
C20 H20 0.9400 . ?
C20 C19 1.378(3) . ?
C27 B2 1.584(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C9 H9 0.9400 . ?
C9 C8 1.368(3) . ?
C22 H22 0.9400 . ?
C22 C23 1.383(3) . ?
C7 C8 1.396(4) . ?
C7 C6 1.443(3) . ?
C24 H24 0.9400 . ?
C24 C23 1.380(3) . ?
C19 H19 0.9400 . ?
C19 C18 1.364(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.365(4) . ?
C23 H23 0.9400 . ?
C17 H17 0.9400 . ?
C17 C18 1.384(4) . ?
C8 H8 0.9400 . ?
B1 H1A 1.1901 . ?
B1 H1B 1.1901 . ?
B1 H1C 1.1901 . ?
C18 H18 0.9400 . ?
C4 H4 0.9400 . ?
C4 C5 1.394(5) . ?
C5 H5 0.9400 . ?
C5 C6 1.337(5) . ?
C6 H6 0.9400 . ?
B2 H2A 1.1901 . ?
B2 H2B 1.1901 . ?
B2 H2C 1.1901 . ?
O2 H2 0.8300 . ?
O2 C28 1.371(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9602 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C30 O4 1.39(2) . ?
O3 H3A 0.8300 . ?
O3 C29 1.383(15) . ?
O4 H4A 0.8300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
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 N2 N1 C11 -179.62(13) . . . . ?
Fe1 N2 C12 O1 -179.79(10) . . . . ?
Fe1 N2 C12 C13 0.5(2) . . . . ?
Fe1 N3 C15 C21 46.13(15) . . . . ?
Fe1 N3 C14 C16 -45.92(16) . . . . ?
Fe1 N3 C13 C12 5.8(2) . . . . ?
Fe1 N5 C21 C15 7.10(19) . . . . ?
Fe1 N5 C21 C22 -173.85(15) . . . . ?
Fe1 N5 C25 C24 175.23(16) . . . . ?
Fe1 N4 C16 C14 -10.7(2) . . . . ?
Fe1 N4 C16 C17 170.83(15) . . . . ?
Fe1 N4 C20 C19 -169.89(15) . . . . ?
O1 C11 C10 C1 -6.7(3) . . . . ?
O1 C11 C10 C9 172.98(17) . . . . ?
O1 C12 C13 N3 175.86(15) . . . . ?
N2 N1 C11 O1 -1.23(19) . . . . ?
N2 N1 C11 C10 178.85(16) . . . . ?
N2 C12 C13 N3 -4.5(3) . . . . ?
N5 C21 C15 N3 -38.4(2) . . . . ?
N5 C21 C22 C23 -1.9(3) . . . . ?
N5 C25 C24 C23 -1.8(3) . . . . ?
N4 C16 C14 N3 40.6(2) . . . . ?
N4 C16 C17 C18 -0.4(3) . . . . ?
N4 C20 C19 C18 0.5(3) . . . . ?
N1 N2 C12 O1 -0.11(19) . . . . ?
N1 N2 C12 C13 -179.80(18) . . . . ?
N1 C11 C10 C1 173.25(18) . . . . ?
N1 C11 C10 C9 -7.1(3) . . . . ?
C11 O1 C12 N2 -0.59(18) . . . . ?
C11 O1 C12 C13 179.12(17) . . . . ?
C11 C10 C1 C2 -179.27(16) . . . . ?
C11 C10 C9 C8 178.8(2) . . . . ?
C12 O1 C11 N1 1.16(19) . . . . ?
C12 O1 C11 C10 -178.92(15) . . . . ?
C12 N2 N1 C11 0.81(19) . . . . ?
C16 N4 C20 C19 -0.9(3) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C21 N5 C25 C24 0.1(3) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C15 N3 C14 C16 -157.05(14) . . . . ?
C15 N3 C13 C12 121.03(17) . . . . ?
C15 C21 C22 C23 177.1(2) . . . . ?
C14 N3 C15 C21 157.38(14) . . . . ?
C14 N3 C13 C12 -110.51(18) . . . . ?
C14 C16 C17 C18 -178.7(2) . . . . ?
C10 C9 C8 C7 0.4(4) . . . . ?
C2 C7 C8 C9 1.2(4) . . . . ?
C2 C7 C6 C5 1.5(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C25 N5 C21 C15 -177.28(16) . . . . ?
C25 N5 C21 C22 1.8(3) . . . . ?
C25 C24 C23 C22 1.7(4) . . . . ?
C1 C10 C9 C8 -1.6(3) . . . . ?
C1 C2 C7 C8 -1.6(3) . . . . ?
C1 C2 C7 C6 179.3(2) . . . . ?
C1 C2 C3 C4 179.7(2) . . . . ?
C20 N4 C16 C14 179.24(16) . . . . ?
C20 N4 C16 C17 0.8(3) . . . . ?
C20 C19 C18 C17 -0.1(4) . . . . ?
C13 N3 C15 C21 -74.92(17) . . . . ?
C13 N3 C14 C16 75.87(18) . . . . ?
C9 C10 C1 C2 1.1(3) . . . . ?
C22 C21 C15 N3 142.52(18) . . . . ?
C7 C2 C1 C10 0.5(3) . . . . ?
C7 C2 C3 C4 1.0(3) . . . . ?
C3 C2 C1 C10 -178.21(19) . . . . ?
C3 C2 C7 C8 177.1(2) . . . . ?
C3 C2 C7 C6 -2.0(3) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C17 C16 C14 N3 -141.01(19) . . . . ?
C8 C7 C6 C5 -177.6(3) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C6 C7 C8 C9 -179.8(3) . . . . ?
