# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_je-215-1
_database_code_depnum_ccdc_archive 'CCDC 2348659'
loop_
_audit_author_name
_audit_author_address
'Luca Carrella'
;Department of Chemistry, Johannes Gutenberg University of Mainz
Germany
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2019-11-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H36 Fe2 N12 O2, 4(Cl O4), 2(C H3 N O2)'
_chemical_formula_sum            'C42 H42 Cl4 Fe2 N14 O22'
_chemical_formula_weight         1348.39
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.5361(4)
_cell_length_b                   16.0432(6)
_cell_length_c                   13.6085(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.600(3)
_cell_angle_gamma                90
_cell_volume                     2723.87(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38385
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.79
_cell_measurement_theta_min      1.97
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.6837
_exptl_absorpt_correction_T_min  0.5083
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31060
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.803
_diffrn_reflns_theta_min         1.968
_diffrn_ambient_temperature      150(2)
_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 0.895
_diffrn_measurement_details      
;
 2182 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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5795
_reflns_number_total             7639
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7639
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.036
_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)+(0.0443P)²+0.4056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0842
_refine_special_details          ?
_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 C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O4 \\sim O4A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
O2A \\sim O2: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
O3 \\sim O3A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
3. Others
 Sof(O9A)=Sof(O6A)=Sof(O8A)=1-FVAR(1)
 Sof(O8)=Sof(O6)=Sof(O9)=FVAR(1)
 Sof(O2A)=Sof(O5A)=Sof(O3A)=Sof(O4A)=1-FVAR(2)
 Sof(O2)=Sof(O4)=Sof(O5)=Sof(O3)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B), C9(H9A,H9B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C14(H14), C20(H20), C5(H5), C13(H13), C7(H7), C11(H11), C6(H6),
 C12(H12), C19(H19), C17(H17), C18(H18)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.46019(2) 0.38105(2) 0.41454(2) 0.01948(6) Uani 1 1 d . . . . .
Cl2 Cl 0.64571(3) 0.60510(3) 0.20852(3) 0.02925(9) Uani 1 1 d . . . . .
Cl1 Cl 0.85671(3) 0.37946(3) 0.63851(3) 0.03407(10) Uani 1 1 d . . . . .
O1 O 0.76435(8) 0.49485(6) 0.42424(8) 0.0220(2) Uani 1 1 d . . . . .
N2 N 0.62150(9) 0.53415(7) 0.49390(9) 0.0206(3) Uani 1 1 d . . . . .
N1 N 0.59873(9) 0.45938(8) 0.44396(10) 0.0220(3) Uani 1 1 d . . . . .
N5 N 0.41907(10) 0.41850(8) 0.26807(10) 0.0224(3) Uani 1 1 d . . . . .
N6 N 0.52196(10) 0.28179(8) 0.50360(10) 0.0261(3) Uani 1 1 d . . . . .
N3 N 0.70758(10) 0.67419(8) 0.57031(10) 0.0238(3) Uani 1 1 d . . . . .
N4 N 0.59501(10) 0.32036(8) 0.32307(10) 0.0253(3) Uani 1 1 d . . . . .
O7 O 0.71446(12) 0.64609(10) 0.28341(11) 0.0519(4) Uani 1 1 d . . . . .
O2 O 0.7475(4) 0.3858(3) 0.6032(3) 0.0403(8) Uani 0.759(17) 1 d . U P A 1
C3 C 0.77297(11) 0.62728(9) 0.51921(11) 0.0205(3) Uani 1 1 d . . . . .
C2 C 0.71963(11) 0.55237(9) 0.48020(11) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.68434(11) 0.43893(9) 0.40492(11) 0.0227(3) Uani 1 1 d . . . . .
O10 O 0.82896(14) 0.37803(10) 0.14225(15) 0.0657(5) Uani 1 1 d . . . . .
N7 N 0.87858(13) 0.43250(11) 0.10560(15) 0.0477(4) Uani 1 1 d . . . . .
C4 C 0.87685(12) 0.64872(10) 0.50427(12) 0.0272(3) Uani 1 1 d . . . . .
H4 H 0.919861 0.613539 0.468152 0.033 Uiso 1 1 calc R . . . .
C10 C 0.47326(13) 0.39121(10) 0.19352(12) 0.0262(3) Uani 1 1 d . . . . .
O4 O 0.8731(3) 0.3670(4) 0.7438(4) 0.0600(12) Uani 0.759(17) 1 d . U P A 1
C14 C 0.34078(13) 0.47532(10) 0.24735(13) 0.0279(3) Uani 1 1 d . . . . .
H14 H 0.303378 0.495629 0.299879 0.033 Uiso 1 1 calc R . . . .
O8 O 0.6349(4) 0.6563(3) 0.1216(3) 0.0465(11) Uani 0.592(15) 1 d . . P B 1
C16 C 0.59370(12) 0.22969(10) 0.46800(14) 0.0302(4) Uani 1 1 d . . . . .
C20 C 0.50542(14) 0.27654(11) 0.59919(13) 0.0336(4) Uani 1 1 d . . . . .
H20 H 0.453679 0.312163 0.623861 0.040 Uiso 1 1 calc R . . . .
O5 O 0.9137(6) 0.4536(3) 0.6150(4) 0.0583(14) Uani 0.759(17) 1 d . . P A 1
O11 O 0.87705(16) 0.44219(15) 0.01768(15) 0.0880(6) Uani 1 1 d . . . . .
C5 C 0.91593(13) 0.72346(11) 0.54396(14) 0.0319(4) Uani 1 1 d . . . . .
H5 H 0.987045 0.740613 0.535728 0.038 Uiso 1 1 calc R . . . .
C13 C 0.31259(14) 0.50525(11) 0.15354(13) 0.0336(4) Uani 1 1 d . . . . .
H13 H 0.256544 0.544901 0.141583 0.040 Uiso 1 1 calc R . . . .
C8 C 0.69964(13) 0.36202(11) 0.34777(14) 0.0331(4) Uani 1 1 d . . . . .
H8A H 0.749068 0.323878 0.387104 0.040 Uiso 1 1 calc R . . . .
H8B H 0.731916 0.376147 0.286334 0.040 Uiso 1 1 calc R . . . .
C7 C 0.74698(13) 0.74627(10) 0.60694(14) 0.0320(4) Uani 1 1 d . . . . .
H7 H 0.702458 0.780873 0.642214 0.038 Uiso 1 1 calc R . . . .
O6 O 0.6829(5) 0.5227(3) 0.1823(4) 0.0490(12) Uani 0.592(15) 1 d . . P B 1
C11 C 0.44859(15) 0.41915(11) 0.09741(13) 0.0341(4) Uani 1 1 d . . . . .
H11 H 0.487521 0.398817 0.045908 0.041 Uiso 1 1 calc R . . . .
C15 C 0.59894(14) 0.23319(10) 0.35814(14) 0.0336(4) Uani 1 1 d . . . . .
H15A H 0.666169 0.206729 0.341368 0.040 Uiso 1 1 calc R . . . .
H15B H 0.538011 0.201698 0.324502 0.040 Uiso 1 1 calc R . . . .
C6 C 0.85068(14) 0.77265(10) 0.59545(14) 0.0342(4) Uani 1 1 d . . . . .
H6 H 0.876279 0.824181 0.622907 0.041 Uiso 1 1 calc R . . . .
O3 O 0.9028(4) 0.3095(4) 0.5879(5) 0.0795(15) Uani 0.759(17) 1 d . U P A 1
C12 C 0.36779(15) 0.47624(11) 0.07692(13) 0.0369(4) Uani 1 1 d . . . . .
H12 H 0.350023 0.495527 0.011364 0.044 Uiso 1 1 calc R . . . .
C9 C 0.55783(15) 0.32597(13) 0.21689(13) 0.0405(4) Uani 1 1 d . . . . .
H9A H 0.528877 0.271128 0.194093 0.049 Uiso 1 1 calc R . . . .
H9B H 0.619939 0.338596 0.179720 0.049 Uiso 1 1 calc R . . . .
O9 O 0.5361(4) 0.5934(3) 0.2362(5) 0.0465(14) Uani 0.592(15) 1 d . . P B 1
C19 C 0.56028(16) 0.22177(13) 0.66268(16) 0.0460(5) Uani 1 1 d . . . . .
H19 H 0.546234 0.218801 0.729935 0.055 Uiso 1 1 calc R . . . .
C17 C 0.65282(16) 0.17462(13) 0.52884(18) 0.0477(5) Uani 1 1 d . . . . .
H17 H 0.704491 0.139470 0.503279 0.057 Uiso 1 1 calc R . . . .
C18 C 0.63607(18) 0.17122(14) 0.62693(19) 0.0562(6) Uani 1 1 d . . . . .
H18 H 0.676791 0.133993 0.670011 0.067 Uiso 1 1 calc R . . . .
C21 C 0.9441(2) 0.49000(16) 0.1711(2) 0.0689(7) Uani 1 1 d . . . . .
H21A H 0.897221 0.530129 0.200098 0.103 Uiso 1 1 calc GR . . . .
H21B H 0.994305 0.519887 0.132922 0.103 Uiso 1 1 calc GR . . . .
H21C H 0.984302 0.458158 0.223944 0.103 Uiso 1 1 calc GR . . . .
O9A O 0.5792(10) 0.5617(7) 0.2656(4) 0.056(3) Uani 0.408(15) 1 d . . P B 2
O6A O 0.7158(7) 0.5538(8) 0.1605(7) 0.066(3) Uani 0.408(15) 1 d . . P B 2
O8A O 0.5955(11) 0.6599(6) 0.1440(9) 0.092(3) Uani 0.408(15) 1 d . . P B 2
O2A O 0.7381(13) 0.3719(13) 0.636(2) 0.071(5) Uani 0.241(17) 1 d . U P A 2
O5A O 0.8720(12) 0.4696(6) 0.6374(8) 0.041(2) Uani 0.241(17) 1 d . . P A 2
O3A O 0.8925(17) 0.3367(11) 0.5684(15) 0.083(4) Uani 0.241(17) 1 d . U P A 2
O4A O 0.8839(19) 0.3469(18) 0.7281(18) 0.125(7) Uani 0.241(17) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.1683(11) 3_666 ?
Fe1 N1 2.1494(12) . ?
Fe1 N5 2.0975(13) . ?
Fe1 N6 2.1026(14) . ?
Fe1 N3 2.3100(12) 3_666 ?
Fe1 N4 2.4010(12) . ?
Cl2 O7 1.4291(15) . ?
Cl2 O8 1.436(4) . ?
Cl2 O6 1.458(3) . ?
Cl2 O9 1.471(3) . ?
Cl2 O9A 1.382(4) . ?
Cl2 O6A 1.409(5) . ?
Cl2 O8A 1.353(8) . ?
Cl1 O2 1.410(5) . ?
Cl1 O4 1.441(5) . ?
Cl1 O5 1.439(3) . ?
Cl1 O3 1.465(5) . ?
Cl1 O2A 1.489(17) . ?
Cl1 O5A 1.459(9) . ?
Cl1 O3A 1.291(14) . ?
Cl1 O4A 1.34(2) . ?
O1 C2 1.3524(16) . ?
O1 C1 1.3523(18) . ?
N2 N1 1.3944(16) . ?
N2 C2 1.2955(18) . ?
N1 C1 1.2857(18) . ?
N5 C10 1.3479(19) . ?
N5 C14 1.349(2) . ?
N6 C16 1.3516(19) . ?
N6 C20 1.340(2) . ?
N3 C3 1.3540(18) . ?
N3 C7 1.335(2) . ?
N4 C8 1.481(2) . ?
N4 C15 1.477(2) . ?
N4 C9 1.477(2) . ?
C3 C2 1.451(2) . ?
C3 C4 1.381(2) . ?
C1 C8 1.481(2) . ?
O10 N7 1.208(2) . ?
N7 O11 1.205(3) . ?
N7 C21 1.476(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(2) . ?
C10 C11 1.389(2) . ?
C10 C9 1.502(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.377(2) . ?
C16 C15 1.504(3) . ?
C16 C17 1.377(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.370(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.387(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C6 1.390(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C19 H19 0.9500 . ?
C19 C18 1.374(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(3) . ?
C18 H18 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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 72.80(4) 3_666 3_666 ?
N2 Fe1 N4 161.49(5) 3_666 . ?
N1 Fe1 N2 86.81(4) . 3_666 ?
N1 Fe1 N3 159.04(5) . 3_666 ?
N1 Fe1 N4 74.74(4) . . ?
N5 Fe1 N2 106.28(5) . 3_666 ?
N5 Fe1 N1 97.40(5) . . ?
N5 Fe1 N6 143.83(5) . . ?
N5 Fe1 N3 93.05(5) . 3_666 ?
N5 Fe1 N4 75.14(5) . . ?
N6 Fe1 N2 108.18(5) . 3_666 ?
N6 Fe1 N1 95.17(5) . . ?
N6 Fe1 N3 86.87(5) . 3_666 ?
N6 Fe1 N4 75.73(5) . . ?
N3 Fe1 N4 125.72(4) 3_666 . ?
O7 Cl2 O8 109.02(18) . . ?
O7 Cl2 O6 114.0(2) . . ?
O7 Cl2 O9 112.9(2) . . ?
O8 Cl2 O6 108.9(2) . . ?
O8 Cl2 O9 105.6(3) . . ?
O6 Cl2 O9 106.0(2) . . ?
O9A Cl2 O7 100.7(3) . . ?
O9A Cl2 O6A 113.8(4) . . ?
O6A Cl2 O7 103.8(3) . . ?
O8A Cl2 O7 111.9(4) . . ?
O8A Cl2 O9A 115.1(4) . . ?
O8A Cl2 O6A 110.5(5) . . ?
O2 Cl1 O4 112.9(2) . . ?
O2 Cl1 O5 110.5(2) . . ?
O2 Cl1 O3 108.1(3) . . ?
O4 Cl1 O3 109.6(3) . . ?
O5 Cl1 O4 108.1(2) . . ?
O5 Cl1 O3 107.5(3) . . ?
O5A Cl1 O2A 102.3(7) . . ?
O3A Cl1 O2A 110.9(12) . . ?
O3A Cl1 O5A 117.6(7) . . ?
O3A Cl1 O4A 112.9(13) . . ?
O4A Cl1 O2A 98.9(14) . . ?
O4A Cl1 O5A 112.0(13) . . ?
C1 O1 C2 102.81(10) . . ?
N1 N2 Fe1 137.23(9) . 3_666 ?
C2 N2 Fe1 116.71(10) . 3_666 ?
C2 N2 N1 106.03(11) . . ?
N2 N1 Fe1 135.81(9) . . ?
C1 N1 Fe1 117.75(10) . . ?
C1 N1 N2 106.35(12) . . ?
C10 N5 Fe1 121.80(11) . . ?
C10 N5 C14 118.16(14) . . ?
C14 N5 Fe1 119.91(10) . . ?
C16 N6 Fe1 118.83(11) . . ?
C20 N6 Fe1 121.60(11) . . ?
C20 N6 C16 118.72(15) . . ?
C3 N3 Fe1 115.77(10) . 3_666 ?
C7 N3 Fe1 127.31(10) . 3_666 ?
C7 N3 C3 116.92(13) . . ?
C8 N4 Fe1 110.60(9) . . ?
C15 N4 Fe1 102.68(9) . . ?
C15 N4 C8 110.67(13) . . ?
C15 N4 C9 111.79(14) . . ?
C9 N4 Fe1 108.15(10) . . ?
C9 N4 C8 112.49(14) . . ?
N3 C3 C2 111.59(12) . . ?
N3 C3 C4 124.34(14) . . ?
C4 C3 C2 124.06(13) . . ?
O1 C2 C3 124.73(12) . . ?
N2 C2 O1 112.26(12) . . ?
N2 C2 C3 122.99(12) . . ?
O1 C1 C8 121.55(12) . . ?
N1 C1 O1 112.55(13) . . ?
N1 C1 C8 125.86(13) . . ?
O10 N7 C21 118.8(2) . . ?
O11 N7 O10 123.0(2) . . ?
O11 N7 C21 118.3(2) . . ?
C3 C4 H4 121.3 . . ?
C3 C4 C5 117.45(14) . . ?
C5 C4 H4 121.3 . . ?
N5 C10 C11 121.45(16) . . ?
N5 C10 C9 117.66(15) . . ?
C11 C10 C9 120.81(15) . . ?
N5 C14 H14 118.5 . . ?
N5 C14 C13 123.02(15) . . ?
C13 C14 H14 118.5 . . ?
N6 C16 C15 115.36(15) . . ?
N6 C16 C17 121.28(17) . . ?
C17 C16 C15 123.26(15) . . ?
N6 C20 H20 118.8 . . ?
N6 C20 C19 122.48(17) . . ?
C19 C20 H20 118.8 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.33(15) . . ?
C6 C5 H5 120.3 . . ?
C14 C13 H13 120.7 . . ?
C14 C13 C12 118.56(17) . . ?
C12 C13 H13 120.7 . . ?
N4 C8 H8A 109.7 . . ?
N4 C8 H8B 109.7 . . ?
C1 C8 N4 109.75(12) . . ?
C1 C8 H8A 109.7 . . ?
C1 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N3 C7 H7 118.7 . . ?
N3 C7 C6 122.53(15) . . ?
C6 C7 H7 118.7 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.89(16) . . ?
C12 C11 H11 120.1 . . ?
N4 C15 C16 110.69(13) . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C5 C6 C7 119.42(15) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.90(17) . . ?
C11 C12 H12 120.6 . . ?
N4 C9 C10 113.49(13) . . ?
N4 C9 H9A 108.9 . . ?
N4 C9 H9B 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C20 C19 H19 120.7 . . ?
C20 C19 C18 118.5(2) . . ?
C18 C19 H19 120.7 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.07(18) . . ?
C18 C17 H17 120.5 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.84(19) . . ?
C17 C18 H18 120.1 . . ?
N7 C21 H21A 109.5 . . ?
N7 C21 H21B 109.5 . . ?
N7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xl-023-3b
_database_code_depnum_ccdc_archive 'CCDC 2348665'
loop_
_audit_author_name
_audit_author_address
'Luca Carrella'
;Department of Chemistry, Johannes Gutenberg University of Mainz
Germany
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H25 B2 Fe N7 O, C2 H3 N'
_chemical_formula_sum            'C25 H28 B2 Fe N8 O'
_chemical_formula_weight         534.02
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   22.9994(7)
_cell_length_b                   10.7119(2)
_cell_length_c                   20.7583(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.282(2)
_cell_angle_gamma                90
_cell_volume                     5112.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    90522
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.97
_cell_measurement_theta_min      1.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.9675
_exptl_absorpt_correction_T_min  0.2137
_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_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38963
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.816
_diffrn_reflns_theta_min         1.963
_diffrn_ambient_temperature      120
_diffrn_detector                 Pilatus100K
_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 0.915
_diffrn_measurement_details      
;
 3067 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_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  180
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_d_resolution_high        0.694
_reflns_d_resolution_low         10.377
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              32
_reflns_limit_h_min              -32
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              28
_reflns_limit_l_min              -29
_reflns_number_gt                6220
_reflns_number_total             7340
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²+3.0977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1236
_refine_special_details          ?
_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
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 B1(H1A,H1B,H1C), B2(H2A,H2B,H2C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.74252(2) 0.60717(2) 0.63272(2) 0.01792(8) Uani 1 1 d . . . . .
O1 O 0.61891(5) 0.43895(10) 0.52566(5) 0.0199(2) Uani 1 1 d . . . . .
N1 N 0.65137(5) 0.63437(12) 0.51849(6) 0.0190(2) Uani 1 1 d . . . . .
N2 N 0.68139(5) 0.57152(12) 0.56767(6) 0.0185(2) Uani 1 1 d . . . . .
N3 N 0.72571(6) 0.42915(12) 0.66107(6) 0.0210(2) Uani 1 1 d . . . . .
N4 N 0.67969(6) 0.65053(12) 0.69145(6) 0.0208(2) Uani 1 1 d . . . . .
N5 N 0.80043(5) 0.52397(11) 0.57896(6) 0.0203(2) Uani 1 1 d . . . . .
N6 N 0.75584(5) 0.77816(12) 0.60673(6) 0.0202(2) Uani 1 1 d . . . . .
N7 N 0.80305(6) 0.62373(12) 0.69958(6) 0.0216(3) Uani 1 1 d . . . . .
C1 C 0.57511(7) 0.66877(15) 0.40090(8) 0.0248(3) Uani 1 1 d . . . . .
H1 H 0.603719 0.731578 0.407905 0.030 Uiso 1 1 calc R U . . .
C2 C 0.53466(8) 0.67959(16) 0.35034(8) 0.0278(3) Uani 1 1 d . . . . .
H2 H 0.535676 0.750083 0.322621 0.033 Uiso 1 1 calc R U . . .
C3 C 0.49281(7) 0.58772(17) 0.34025(8) 0.0280(3) Uani 1 1 d . . . . .
H3 H 0.465114 0.596159 0.305885 0.034 Uiso 1 1 calc R U . . .
C4 C 0.49117(7) 0.48372(16) 0.38002(8) 0.0261(3) Uani 1 1 d . . . . .
H4 H 0.462592 0.420952 0.372747 0.031 Uiso 1 1 calc R U . . .
C5 C 0.53154(6) 0.47164(15) 0.43060(7) 0.0226(3) Uani 1 1 d . . . . .
H5 H 0.530778 0.400396 0.457822 0.027 Uiso 1 1 calc R U . . .
C6 C 0.57319(6) 0.56478(14) 0.44113(7) 0.0206(3) Uani 1 1 d . . . . .
C7 C 0.61527(6) 0.55270(13) 0.49451(7) 0.0192(3) Uani 1 1 d . . . . .
C8 C 0.66100(6) 0.45965(14) 0.57027(7) 0.0197(3) Uani 1 1 d . . . . .
C9 C 0.68159(7) 0.36552(14) 0.61760(8) 0.0235(3) Uani 1 1 d . . . . .
H9A H 0.699564 0.294045 0.595292 0.028 Uiso 1 1 calc R U . . .
H9B H 0.648699 0.334176 0.642966 0.028 Uiso 1 1 calc R U . . .
C10 C 0.70389(7) 0.44248(15) 0.72796(7) 0.0246(3) Uani 1 1 d . . . . .
H10A H 0.737004 0.453215 0.758755 0.030 Uiso 1 1 calc R U . . .
H10B H 0.682192 0.366576 0.740188 0.030 Uiso 1 1 calc R U . . .
C11 C 0.78262(7) 0.36217(14) 0.65740(8) 0.0238(3) Uani 1 1 d . . . . .
H11A H 0.776217 0.270782 0.656772 0.029 Uiso 1 1 calc R U . . .
H11B H 0.807631 0.382994 0.695322 0.029 Uiso 1 1 calc R U . . .
C12 C 0.66449(7) 0.55495(15) 0.73018(7) 0.0228(3) Uani 1 1 d . . . . .
C13 C 0.61688(7) 0.56327(17) 0.76999(8) 0.0278(3) Uani 1 1 d . . . . .
H13 H 0.606724 0.495113 0.796773 0.033 Uiso 1 1 calc R U . . .
C14 C 0.58434(7) 0.67240(18) 0.77015(8) 0.0304(3) Uani 1 1 d . . . . .
H14 H 0.551786 0.679998 0.797254 0.037 Uiso 1 1 calc R U . . .
C15 C 0.59985(7) 0.77000(16) 0.73039(8) 0.0275(3) Uani 1 1 d . . . . .
H15 H 0.578140 0.845453 0.729722 0.033 Uiso 1 1 calc R U . . .
C16 C 0.64771(7) 0.75568(14) 0.69149(7) 0.0226(3) Uani 1 1 d . . . . .
H16 H 0.658231 0.822414 0.663953 0.027 Uiso 1 1 calc R U . . .
C17 C 0.81141(7) 0.40324(13) 0.59624(8) 0.0229(3) Uani 1 1 d . . . . .
C18 C 0.84723(7) 0.32699(15) 0.56079(9) 0.0274(3) Uani 1 1 d . . . . .
H18 H 0.854064 0.243007 0.573559 0.033 Uiso 1 1 calc R U . . .
C19 C 0.87304(7) 0.37505(16) 0.50626(9) 0.0283(3) Uani 1 1 d . . . . .
H19 H 0.897741 0.324409 0.481122 0.034 Uiso 1 1 calc R U . . .
C20 C 0.86219(7) 0.49831(16) 0.48904(8) 0.0261(3) Uani 1 1 d . . . . .
H20 H 0.879692 0.533421 0.452188 0.031 Uiso 1 1 calc R U . . .
C21 C 0.82538(7) 0.56960(14) 0.52643(7) 0.0220(3) Uani 1 1 d . . . . .
H21 H 0.817712 0.653574 0.514228 0.026 Uiso 1 1 calc R U . . .
C22 C 0.76283(6) 0.88377(13) 0.60016(7) 0.0195(3) Uani 1 1 d . . . . .
C23 C 0.84190(7) 0.62382(14) 0.73524(8) 0.0218(3) Uani 1 1 d . . . . .
B1 B 0.77179(8) 1.03088(15) 0.59599(8) 0.0225(3) Uani 1 1 d . . . . .
H1A H 0.736573 1.081832 0.627891 0.034 Uiso 1 1 calc R U . . .
H1B H 0.766195 1.063755 0.541440 0.034 Uiso 1 1 calc R U . . .
H1C H 0.819281 1.057024 0.615524 0.034 Uiso 1 1 calc R U . . .
B2 B 0.89657(8) 0.62105(18) 0.78340(9) 0.0267(4) Uani 1 1 d . . . . .
H2A H 0.936292 0.571591 0.757940 0.040 Uiso 1 1 calc R U . . .
H2B H 0.884589 0.564471 0.830628 0.040 Uiso 1 1 calc R U . . .
H2C H 0.909764 0.725003 0.797711 0.040 Uiso 1 1 calc R U . . .
N8 N 0.47947(9) 0.18948(19) 0.43776(14) 0.0646(7) Uani 1 1 d . . . . .
C24 C 0.49703(9) 0.10043(19) 0.41606(12) 0.0402(5) Uani 1 1 d . . . . .
C25 C 0.51803(11) -0.0165(2) 0.39049(13) 0.0560(6) Uani 1 1 d . . . . .
H25A H 0.487314 -0.055539 0.363936 0.084 Uiso 1 1 calc R U . . .
H25B H 0.528942 -0.072355 0.426139 0.084 Uiso 1 1 calc R U . . .
H25C H 0.552048 -0.000740 0.364081 0.084 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.9650(12) . ?
Fe1 N3 2.0352(13) . ?
Fe1 N4 1.9669(13) . ?
Fe1 N5 1.9699(14) . ?
Fe1 N6 1.9358(13) . ?
Fe1 N7 1.9517(13) . ?
O1 C7 1.3810(17) . ?
O1 C8 1.3429(17) . ?
N1 N2 1.3930(17) . ?
N1 C7 1.2977(19) . ?
N2 C8 1.2884(19) . ?
N3 C9 1.5059(19) . ?
N3 C10 1.494(2) . ?
N3 C11 1.496(2) . ?
N4 C12 1.353(2) . ?
N4 C16 1.345(2) . ?
N5 C17 1.3643(19) . ?
N5 C21 1.336(2) . ?
N6 C22 1.151(2) . ?
N7 C23 1.148(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(2) . ?
C1 C6 1.394(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(2) . ?
C6 C7 1.461(2) . ?
C8 C9 1.478(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C12 1.509(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C17 1.510(2) . ?
C12 C13 1.389(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(2) . ?
C21 H21 0.9500 . ?
C22 B1 1.592(2) . ?
C23 B2 1.589(2) . ?
B1 H1A 1.1901 . ?
B1 H1B 1.1901 . ?
B1 H1C 1.1901 . ?
B2 H2A 1.1901 . ?
B2 H2B 1.1901 . ?
B2 H2C 1.1901 . ?
N8 C24 1.133(3) . ?
C24 C25 1.447(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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 83.05(5) . . ?
N2 Fe1 N4 86.99(5) . . ?
N2 Fe1 N5 90.30(5) . . ?
N4 Fe1 N3 83.98(6) . . ?
N4 Fe1 N5 166.76(5) . . ?
N5 Fe1 N3 82.83(5) . . ?
N6 Fe1 N2 96.18(5) . . ?
N6 Fe1 N3 178.01(6) . . ?
N6 Fe1 N4 94.15(5) . . ?
N6 Fe1 N5 99.03(5) . . ?
N6 Fe1 N7 89.85(5) . . ?
N7 Fe1 N2 173.91(5) . . ?
N7 Fe1 N3 90.95(5) . . ?
N7 Fe1 N4 93.45(6) . . ?
N7 Fe1 N5 87.90(5) . . ?
C8 O1 C7 102.27(11) . . ?
C7 N1 N2 104.92(12) . . ?
N1 N2 Fe1 138.15(10) . . ?
C8 N2 Fe1 114.04(10) . . ?
C8 N2 N1 107.78(12) . . ?
C9 N3 Fe1 112.37(9) . . ?
C10 N3 Fe1 104.43(9) . . ?
C10 N3 C9 111.36(12) . . ?
C10 N3 C11 113.94(12) . . ?
C11 N3 Fe1 105.23(9) . . ?
C11 N3 C9 109.33(12) . . ?
C12 N4 Fe1 113.13(11) . . ?
C16 N4 Fe1 127.40(11) . . ?
C16 N4 C12 119.00(14) . . ?
C17 N5 Fe1 113.79(11) . . ?
C21 N5 Fe1 127.24(10) . . ?
C21 N5 C17 118.75(14) . . ?
C22 N6 Fe1 170.49(13) . . ?
C23 N7 Fe1 172.54(13) . . ?
C2 C1 H1 120.4 . . ?
C2 C1 C6 119.27(15) . . ?
C6 C1 H1 120.4 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.26(16) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.46(15) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.79(15) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.68(15) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.53(14) . . ?
C1 C6 C7 119.74(14) . . ?
C5 C6 C7 119.72(14) . . ?
O1 C7 C6 117.75(13) . . ?
N1 C7 O1 112.56(12) . . ?
N1 C7 C6 129.69(14) . . ?
O1 C8 C9 124.12(13) . . ?
N2 C8 O1 112.46(13) . . ?
N2 C8 C9 123.42(13) . . ?
N3 C9 H9A 110.3 . . ?
N3 C9 H9B 110.3 . . ?
C8 C9 N3 106.93(12) . . ?
C8 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
N3 C10 H10A 110.0 . . ?
N3 C10 H10B 110.0 . . ?
N3 C10 C12 108.61(12) . . ?
H10A C10 H10B 108.3 . . ?
C12 C10 H10A 110.0 . . ?
C12 C10 H10B 110.0 . . ?
N3 C11 H11A 110.2 . . ?
N3 C11 H11B 110.2 . . ?
N3 C11 C17 107.68(12) . . ?
H11A C11 H11B 108.5 . . ?
C17 C11 H11A 110.2 . . ?
C17 C11 H11B 110.2 . . ?
N4 C12 C10 115.02(14) . . ?
N4 C12 C13 121.51(16) . . ?
C13 C12 C10 123.45(14) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.18(16) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.25(16) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.81(16) . . ?
C16 C15 H15 120.6 . . ?
N4 C16 C15 122.25(15) . . ?
N4 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
N5 C17 C11 114.52(14) . . ?
N5 C17 C18 121.91(15) . . ?
C18 C17 C11 123.55(14) . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.02(15) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 118.97(16) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.13(16) . . ?
C21 C20 H20 120.4 . . ?
N5 C21 C20 122.20(14) . . ?
N5 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
N6 C22 B1 176.24(16) . . ?
N7 C23 B2 178.38(17) . . ?
C22 B1 H1A 109.5 . . ?
C22 B1 H1B 109.5 . . ?
C22 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
C23 B2 H2A 109.5 . . ?
C23 B2 H2B 109.5 . . ?
C23 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
N8 C24 C25 177.4(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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 C8 O1 179.31(9) . . . . ?
Fe1 N2 C8 C9 -0.2(2) . . . . ?
Fe1 N3 C9 C8 -4.52(16) . . . . ?
Fe1 N3 C10 C12 40.22(13) . . . . ?
Fe1 N3 C11 C17 -41.80(13) . . . . ?
Fe1 N4 C12 C10 8.73(16) . . . . ?
Fe1 N4 C12 C13 -173.01(12) . . . . ?
Fe1 N4 C16 C15 172.20(11) . . . . ?
Fe1 N5 C17 C11 -6.78(16) . . . . ?
Fe1 N5 C17 C18 174.63(12) . . . . ?
Fe1 N5 C21 C20 -174.46(11) . . . . ?
O1 C8 C9 N3 -176.22(13) . . . . ?
N1 N2 C8 O1 0.64(17) . . . . ?
N1 N2 C8 C9 -178.91(14) . . . . ?
N2 N1 C7 O1 0.89(16) . . . . ?
N2 N1 C7 C6 -178.99(14) . . . . ?
N2 C8 C9 N3 3.3(2) . . . . ?
N3 C10 C12 N4 -34.02(17) . . . . ?
N3 C10 C12 C13 147.76(14) . . . . ?
N3 C11 C17 N5 33.31(17) . . . . ?
N3 C11 C17 C18 -148.13(15) . . . . ?
N4 C12 C13 C14 -0.2(2) . . . . ?
N5 C17 C18 C19 0.4(2) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C1 C6 C7 O1 -168.30(14) . . . . ?
C1 C6 C7 N1 11.6(2) . . . . ?
C2 C1 C6 C5 0.6(2) . . . . ?
C2 C1 C6 C7 -179.74(14) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C3 C4 C5 C6 0.4(2) . . . . ?
C4 C5 C6 C1 -0.9(2) . . . . ?
C4 C5 C6 C7 179.50(14) . . . . ?
C5 C6 C7 O1 11.3(2) . . . . ?
C5 C6 C7 N1 -168.79(16) . . . . ?
C6 C1 C2 C3 0.1(2) . . . . ?
C7 O1 C8 N2 -0.10(16) . . . . ?
C7 O1 C8 C9 179.44(15) . . . . ?
C7 N1 N2 Fe1 -179.10(12) . . . . ?
C7 N1 N2 C8 -0.92(16) . . . . ?
C8 O1 C7 N1 -0.52(16) . . . . ?
C8 O1 C7 C6 179.37(13) . . . . ?
C9 N3 C10 C12 -81.29(15) . . . . ?
C9 N3 C11 C17 79.10(14) . . . . ?
C10 N3 C9 C8 112.24(14) . . . . ?
C10 N3 C11 C17 -155.59(12) . . . . ?
C10 C12 C13 C14 177.87(15) . . . . ?
C11 N3 C9 C8 -120.97(14) . . . . ?
C11 N3 C10 C12 154.49(12) . . . . ?
C11 C17 C18 C19 -178.03(15) . . . . ?
C12 N4 C16 C15 0.6(2) . . . . ?
C12 C13 C14 C15 0.4(2) . . . . ?
C13 C14 C15 C16 -0.1(2) . . . . ?
C14 C15 C16 N4 -0.4(2) . . . . ?
C16 N4 C12 C10 -178.51(13) . . . . ?
C16 N4 C12 C13 -0.3(2) . . . . ?
C17 N5 C21 C20 -0.2(2) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
C18 C19 C20 C21 -0.7(2) . . . . ?
C19 C20 C21 N5 0.7(2) . . . . ?
C21 N5 C17 C11 178.19(13) . . . . ?
C21 N5 C17 C18 -0.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_je-234-2
_database_code_depnum_ccdc_archive 'CCDC 2348666'
loop_
_audit_author_name
_audit_author_address
'Luca Carrella'
;Department of Chemistry, Johannes Gutenberg University of Mainz
Germany
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2020-03-04
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6020)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 Fe N8 O S2, C2 H3 N'
_chemical_formula_sum            'C24 H21 Fe N9 O S2'
_chemical_formula_weight         571.47
_chemical_melting_point          ?
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4394(3)
_cell_length_b                   11.5893(2)
_cell_length_c                   23.9234(4)
_cell_angle_alpha                90
_cell_angle_beta                 141.138(2)
_cell_angle_gamma                90
_cell_volume                     2685.90(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    66928
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.97
_cell_measurement_theta_min      2.10
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_correction_T_min  0.6395
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            48282
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.782
_diffrn_reflns_theta_min         2.102
_diffrn_ambient_temperature      120
_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 0.919
_diffrn_measurement_details      
;
 2894 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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6373
_reflns_number_total             7725
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-beta (Bourhis et al., 2015)'
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         7725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.053
_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)+(0.0441P)²+0.1757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0730
_refine_special_details          ?
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C17(H17), C12(H12), C20(H20), C15(H15), C7(H7), C18(H18), C5(H5),
 C6(H6), C13(H13), C19(H19), C14(H14)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.93715(2) 0.08929(2) 0.80193(2) 0.01854(5) Uani 1 1 d . . . . .
S1 S 1.32194(3) 0.07748(3) 0.86362(2) 0.03159(8) Uani 1 1 d . . . . .
S2 S 1.11317(4) 0.42184(3) 0.98522(2) 0.03571(8) Uani 1 1 d . . . . .
O1 O 0.57510(8) -0.07167(6) 0.68186(5) 0.01982(15) Uani 1 1 d . . . . .
N4 N 0.84442(9) -0.06553(7) 0.70875(6) 0.01865(17) Uani 1 1 d . . . . .
N5 N 1.01419(9) -0.06196(8) 0.88825(6) 0.02094(17) Uani 1 1 d . . . . .
N1 N 0.74622(9) 0.04942(8) 0.75408(6) 0.02050(17) Uani 1 1 d . . . . .
N2 N 0.68403(9) 0.07829(8) 0.77388(6) 0.02147(18) Uani 1 1 d . . . . .
N6 N 0.80444(9) 0.15962(8) 0.66860(6) 0.02083(17) Uani 1 1 d . . . . .
N3 N 0.41359(10) -0.10162(9) 0.69396(7) 0.02560(19) Uani 1 1 d . . . . .
N7 N 1.11205(10) 0.08204(8) 0.83802(7) 0.0264(2) Uani 1 1 d . . . . .
N8 N 0.98928(11) 0.23253(9) 0.87214(8) 0.0325(2) Uani 1 1 d . . . . .
C2 C 0.58366(11) 0.00560(9) 0.72937(7) 0.01985(19) Uani 1 1 d . . . . .
C11 C 0.98243(11) -0.16496(9) 0.84943(7) 0.0203(2) Uani 1 1 d . . . . .
C1 C 0.67874(10) -0.03710(9) 0.70013(7) 0.01925(19) Uani 1 1 d . . . . .
C3 C 0.48172(10) -0.00107(10) 0.72333(7) 0.0214(2) Uani 1 1 d . . . . .
C16 C 0.78099(11) 0.08902(9) 0.61306(7) 0.0208(2) Uani 1 1 d . . . . .
C21 C 1.20040(11) 0.07903(8) 0.84951(7) 0.0200(2) Uani 1 1 d . . . . .
C8 C 0.70308(11) -0.09385(9) 0.65746(7) 0.0211(2) Uani 1 1 d . . . . .
H8A H 0.693056 -0.178479 0.656327 0.025 Uiso 1 1 calc R U . . .
H8B H 0.634173 -0.066524 0.595294 0.025 Uiso 1 1 calc R U . . .
C4 C 0.45994(12) 0.09470(10) 0.74638(8) 0.0269(2) Uani 1 1 d . . . . .
H4 H 0.511965 0.163495 0.767780 0.032 Uiso 1 1 calc R U . . .
C9 C 0.94179(11) -0.16094(9) 0.76827(7) 0.0215(2) Uani 1 1 d . . . . .
H9A H 1.025302 -0.150407 0.786944 0.026 Uiso 1 1 calc R U . . .
H9B H 0.898252 -0.235021 0.735724 0.026 Uiso 1 1 calc R U . . .
C17 C 0.70510(12) 0.12311(10) 0.52858(8) 0.0255(2) Uani 1 1 d . . . . .
H17 H 0.690767 0.071743 0.490982 0.031 Uiso 1 1 calc R U . . .
C12 C 0.99067(12) -0.26736(9) 0.88343(8) 0.0254(2) Uani 1 1 d . . . . .
H12 H 0.965456 -0.338442 0.853821 0.031 Uiso 1 1 calc R U . . .
C10 C 0.84262(11) -0.03040(9) 0.64840(7) 0.0209(2) Uani 1 1 d . . . . .
H10A H 0.786921 -0.085691 0.598359 0.025 Uiso 1 1 calc R U . . .
H10B H 0.937761 -0.030216 0.681103 0.025 Uiso 1 1 calc R U . . .
C20 C 0.74857(11) 0.26588(9) 0.63935(8) 0.0244(2) Uani 1 1 d . . . . .
H20 H 0.762820 0.315498 0.677589 0.029 Uiso 1 1 calc R U . . .
N9 N 0.46680(13) 0.14048(12) 0.55589(9) 0.0459(3) Uani 1 1 d . . . . .
C15 C 1.06064(12) -0.06040(10) 0.96444(8) 0.0264(2) Uani 1 1 d . . . . .
H15 H 1.085626 0.011623 0.993040 0.032 Uiso 1 1 calc R U . . .
C22 C 1.04142(11) 0.31132(9) 0.91951(8) 0.0238(2) Uani 1 1 d . . . . .
C7 C 0.31807(12) -0.10708(11) 0.68631(8) 0.0290(2) Uani 1 1 d . . . . .
H7 H 0.268673 -0.177273 0.666029 0.035 Uiso 1 1 calc R U . . .
C18 C 0.65056(13) 0.23386(10) 0.50017(8) 0.0305(3) Uani 1 1 d . . . . .
H18 H 0.599591 0.259911 0.443065 0.037 Uiso 1 1 calc R U . . .
C5 C 0.35933(13) 0.08586(11) 0.73690(9) 0.0318(3) Uani 1 1 d . . . . .
H5 H 0.340316 0.149273 0.751305 0.038 Uiso 1 1 calc R U . . .
C6 C 0.28714(12) -0.01638(12) 0.70625(8) 0.0312(3) Uani 1 1 d . . . . .
H6 H 0.217549 -0.024237 0.699000 0.037 Uiso 1 1 calc R U . . .
C13 C 1.03636(14) -0.26441(11) 0.96142(9) 0.0317(3) Uani 1 1 d . . . . .
H13 H 1.041867 -0.333205 0.985663 0.038 Uiso 1 1 calc R U . . .
C19 C 0.67124(12) 0.30586(10) 0.55591(8) 0.0302(3) Uani 1 1 d . . . . .
H19 H 0.633061 0.381357 0.537233 0.036 Uiso 1 1 calc R U . . .
C14 C 1.07377(14) -0.15905(11) 1.00320(8) 0.0325(3) Uani 1 1 d . . . . .
H14 H 1.107808 -0.154690 1.057492 0.039 Uiso 1 1 calc R U . . .
C23 C 0.43502(14) 0.22386(14) 0.56163(9) 0.0408(3) Uani 1 1 d . . . . .
C24 C 0.3927(2) 0.33087(18) 0.56762(12) 0.0695(6) Uani 1 1 d . . . . .
H24A H 0.452952 0.393945 0.585627 0.104 Uiso 1 1 calc R U . . .
H24B H 0.399882 0.321954 0.611843 0.104 Uiso 1 1 calc R U . . .
H24C H 0.297019 0.348571 0.509421 0.104 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N4 2.2952(9) . ?
Fe1 N5 2.2197(9) . ?
Fe1 N1 2.2268(9) . ?
Fe1 N6 2.2042(10) . ?
Fe1 N7 2.1008(10) . ?
Fe1 N8 2.0297(11) . ?
S1 C21 1.6275(11) . ?
S2 C22 1.6208(11) . ?
O1 C2 1.3702(12) . ?
O1 C1 1.3501(12) . ?
N4 C8 1.4851(13) . ?
N4 C9 1.4753(13) . ?
N4 C10 1.4794(14) . ?
N5 C11 1.3487(14) . ?
N5 C15 1.3421(15) . ?
N1 N2 1.4025(12) . ?
N1 C1 1.2894(13) . ?
N2 C2 1.2943(14) . ?
N6 C16 1.3480(14) . ?
N6 C20 1.3454(14) . ?
N3 C3 1.3444(14) . ?
N3 C7 1.3387(15) . ?
N7 C21 1.1635(15) . ?
N8 C22 1.1599(15) . ?
C2 C3 1.4663(15) . ?
C11 C9 1.5060(15) . ?
C11 C12 1.3874(15) . ?
C1 C8 1.4875(14) . ?
C3 C4 1.3920(16) . ?
C16 C17 1.3876(16) . ?
C16 C10 1.5109(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3880(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3881(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3894(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3834(17) . ?
N9 C23 1.139(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.3840(18) . ?
C7 H7 0.9500 . ?
C7 C6 1.3840(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.3832(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.3825(19) . ?
C6 H6 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.3873(18) . ?
C19 H19 0.9500 . ?
C14 H14 0.9500 . ?
C23 C24 1.460(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
N5 Fe1 N4 76.31(3) . . ?
N5 Fe1 N1 81.39(3) . . ?
N1 Fe1 N4 76.32(3) . . ?
N6 Fe1 N4 73.12(3) . . ?
N6 Fe1 N5 149.23(3) . . ?
N6 Fe1 N1 88.05(3) . . ?
N7 Fe1 N4 89.89(4) . . ?
N7 Fe1 N5 90.00(4) . . ?
N7 Fe1 N1 165.10(4) . . ?
N7 Fe1 N6 93.36(4) . . ?
N8 Fe1 N4 171.35(4) . . ?
N8 Fe1 N5 107.22(4) . . ?
N8 Fe1 N1 96.22(4) . . ?
N8 Fe1 N6 102.59(4) . . ?
N8 Fe1 N7 97.94(4) . . ?
C1 O1 C2 102.30(8) . . ?
C8 N4 Fe1 112.29(6) . . ?
C9 N4 Fe1 104.62(6) . . ?
C9 N4 C8 111.67(8) . . ?
C9 N4 C10 112.27(8) . . ?
C10 N4 Fe1 104.84(6) . . ?
C10 N4 C8 110.83(8) . . ?
C11 N5 Fe1 114.47(7) . . ?
C15 N5 Fe1 125.84(7) . . ?
C15 N5 C11 118.06(10) . . ?
N2 N1 Fe1 139.23(7) . . ?
C1 N1 Fe1 112.98(7) . . ?
C1 N1 N2 106.95(8) . . ?
C2 N2 N1 105.23(8) . . ?
C16 N6 Fe1 115.82(7) . . ?
C20 N6 Fe1 126.03(8) . . ?
C20 N6 C16 118.14(10) . . ?
C7 N3 C3 116.28(10) . . ?
C21 N7 Fe1 173.55(10) . . ?
C22 N8 Fe1 168.16(10) . . ?
O1 C2 C3 118.76(9) . . ?
N2 C2 O1 112.85(9) . . ?
N2 C2 C3 128.38(10) . . ?
N5 C11 C9 115.06(9) . . ?
N5 C11 C12 122.35(10) . . ?
C12 C11 C9 122.56(10) . . ?
O1 C1 C8 121.04(9) . . ?
N1 C1 O1 112.64(9) . . ?
N1 C1 C8 126.28(9) . . ?
N3 C3 C2 116.11(10) . . ?
N3 C3 C4 124.49(10) . . ?
C4 C3 C2 119.39(10) . . ?
N6 C16 C17 122.47(10) . . ?
N6 C16 C10 115.82(9) . . ?
C17 C16 C10 121.70(10) . . ?
N7 C21 S1 178.49(10) . . ?
N4 C8 C1 109.22(8) . . ?
N4 C8 H8A 109.8 . . ?
N4 C8 H8B 109.8 . . ?
C1 C8 H8A 109.8 . . ?
C1 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.47(11) . . ?
C5 C4 H4 121.3 . . ?
N4 C9 C11 110.85(8) . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
C11 C9 H9A 109.5 . . ?
C11 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.60(11) . . ?
C18 C17 H17 120.7 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.02(11) . . ?
C13 C12 H12 120.5 . . ?
N4 C10 C16 108.87(8) . . ?
N4 C10 H10A 109.9 . . ?
N4 C10 H10B 109.9 . . ?
C16 C10 H10A 109.9 . . ?
C16 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N6 C20 H20 118.6 . . ?
N6 C20 C19 122.72(11) . . ?
C19 C20 H20 118.6 . . ?
N5 C15 H15 118.5 . . ?
N5 C15 C14 122.92(11) . . ?
C14 C15 H15 118.5 . . ?
N8 C22 S2 179.58(10) . . ?
N3 C7 H7 118.1 . . ?
N3 C7 C6 123.79(11) . . ?
C6 C7 H7 118.1 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.28(11) . . ?
C19 C18 H18 120.4 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.17(11) . . ?
C6 C5 H5 120.4 . . ?
C7 C6 H6 120.6 . . ?
C5 C6 C7 118.80(11) . . ?
C5 C6 H6 120.6 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.72(11) . . ?
C14 C13 H13 120.6 . . ?
C20 C19 H19 120.6 . . ?
C18 C19 C20 118.76(11) . . ?
C18 C19 H19 120.6 . . ?
C15 C14 C13 118.86(11) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
N9 C23 C24 179.18(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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 N4 C8 C1 -16.67(10) . . . . ?
Fe1 N4 C9 C11 45.28(9) . . . . ?
Fe1 N4 C10 C16 -48.12(9) . . . . ?
Fe1 N5 C11 C9 18.31(11) . . . . ?
Fe1 N5 C11 C12 -163.54(8) . . . . ?
Fe1 N5 C15 C14 162.88(10) . . . . ?
Fe1 N1 N2 C2 -168.14(9) . . . . ?
Fe1 N1 C1 O1 170.71(7) . . . . ?
Fe1 N1 C1 C8 -11.58(14) . . . . ?
Fe1 N6 C16 C17 -176.82(8) . . . . ?
Fe1 N6 C16 C10 3.20(11) . . . . ?
Fe1 N6 C20 C19 176.96(8) . . . . ?
O1 C2 C3 N3 19.36(14) . . . . ?
O1 C2 C3 C4 -159.74(10) . . . . ?
O1 C1 C8 N4 -162.58(9) . . . . ?
N5 C11 C9 N4 -44.99(12) . . . . ?
N5 C11 C12 C13 -1.56(17) . . . . ?
N5 C15 C14 C13 -0.5(2) . . . . ?
N1 N2 C2 O1 0.95(12) . . . . ?
N1 N2 C2 C3 -177.79(10) . . . . ?
N1 C1 C8 N4 19.89(15) . . . . ?
N2 N1 C1 O1 -0.87(12) . . . . ?
N2 N1 C1 C8 176.84(10) . . . . ?
N2 C2 C3 N3 -161.96(11) . . . . ?
N2 C2 C3 C4 18.94(18) . . . . ?
N6 C16 C17 C18 -0.49(17) . . . . ?
N6 C16 C10 N4 31.99(12) . . . . ?
N6 C20 C19 C18 -0.12(17) . . . . ?
N3 C3 C4 C5 -1.07(18) . . . . ?
N3 C7 C6 C5 -0.8(2) . . . . ?
C2 O1 C1 N1 1.37(11) . . . . ?
C2 O1 C1 C8 -176.47(10) . . . . ?
C2 C3 C4 C5 177.95(11) . . . . ?
C11 N5 C15 C14 -1.70(17) . . . . ?
C11 C12 C13 C14 -0.76(18) . . . . ?
C1 O1 C2 N2 -1.42(12) . . . . ?
C1 O1 C2 C3 177.46(9) . . . . ?
C1 N1 N2 C2 -0.06(12) . . . . ?
C3 N3 C7 C6 0.36(18) . . . . ?
C3 C4 C5 C6 0.57(19) . . . . ?
C16 N6 C20 C19 -1.45(16) . . . . ?
C16 C17 C18 C19 -1.13(18) . . . . ?
C8 N4 C9 C11 -76.41(11) . . . . ?
C8 N4 C10 C16 73.25(10) . . . . ?
C4 C5 C6 C7 0.3(2) . . . . ?
C9 N4 C8 C1 100.48(10) . . . . ?
C9 N4 C10 C16 -161.11(8) . . . . ?
C9 C11 C12 C13 176.45(11) . . . . ?
C17 C16 C10 N4 -147.99(10) . . . . ?
C17 C18 C19 C20 1.41(18) . . . . ?
C12 C11 C9 N4 136.86(10) . . . . ?
C12 C13 C14 C15 1.8(2) . . . . ?
C10 N4 C8 C1 -133.55(9) . . . . ?
C10 N4 C9 C11 158.41(9) . . . . ?
C10 C16 C17 C18 179.49(10) . . . . ?
C20 N6 C16 C17 1.76(15) . . . . ?
C20 N6 C16 C10 -178.22(9) . . . . ?
C15 N5 C11 C9 -175.38(9) . . . . ?
C15 N5 C11 C12 2.77(16) . . . . ?
C7 N3 C3 C2 -178.44(10) . . . . ?
C7 N3 C3 C4 0.60(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xl-023-3b_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2348661'
loop_
_audit_author_name
_audit_author_address
'Luca Carrella'
;Department of Chemistry, Johannes Gutenberg University of Mainz
Germany
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H25 B2 Fe N7 O, C2 H3 N'
_chemical_formula_sum            'C25 H28 B2 Fe N8 O'
_chemical_formula_weight         534.02
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   23.819(2)
_cell_length_b                   11.1057(7)
_cell_length_c                   20.7090(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.611(7)
_cell_angle_gamma                90
_cell_volume                     5476.0(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    30218
_cell_measurement_temperature    240
_cell_measurement_theta_max      30.21
_cell_measurement_theta_min      1.70
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.9107
_exptl_absorpt_correction_T_min  0.1064
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45829
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.718
_diffrn_reflns_theta_min         1.968
_diffrn_ambient_temperature      240
_diffrn_detector                 Pilatus100K
_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 0.927
_diffrn_measurement_details      
;
 3067 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_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  180
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_d_resolution_high        0.696
_reflns_d_resolution_low         10.448
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              34
_reflns_limit_h_min              -33
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              28
_reflns_limit_l_min              -29
_reflns_number_gt                5570
_reflns_number_total             7890
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         7890
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.081
_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)+(0.0715P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1186
_refine_special_details          ?
_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
2. Restrained distances
 N8-C24 \\sim N8A-C24A
 with sigma of 0.02
 N8-C25 \\sim N8A-C25A
 with sigma of 0.02
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N8A \\sim N8 \\sim C24A \\sim C24 \\sim C25A \\sim C25: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
Uanis(C25A) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(N8A) \\sim Ueq, Uanis(N8) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(N8A)=Sof(C24A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(N8)=Sof(C24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21)
5.c Idealised Me refined as rotating group:
 B1(H1A,H1B,H1C), B2(H2A,H2B,H2C), C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.24719(2) 0.37011(2) 0.37197(2) 0.03621(8) Uani 1 1 d . . . . .
O1 O 0.37429(4) 0.56185(9) 0.47500(5) 0.0396(2) Uani 1 1 d . . . . .
N1 N 0.35067(5) 0.36984(10) 0.48725(6) 0.0382(3) Uani 1 1 d . . . . .
N2 N 0.31582(5) 0.42260(10) 0.43994(6) 0.0371(3) Uani 1 1 d . . . . .
N3 N 0.26429(6) 0.56909(11) 0.34612(6) 0.0474(3) Uani 1 1 d . . . . .
N4 N 0.19025(5) 0.47207(10) 0.43001(6) 0.0408(3) Uani 1 1 d . . . . .
N5 N 0.31452(6) 0.35910(12) 0.30435(6) 0.0484(3) Uani 1 1 d . . . . .
N6 N 0.24313(5) 0.18865(11) 0.39416(6) 0.0428(3) Uani 1 1 d . . . . .
N7 N 0.18273(7) 0.35871(11) 0.29822(7) 0.0507(4) Uani 1 1 d . . . . .
C1 C 0.43137(9) 0.34622(18) 0.59649(10) 0.0626(5) Uani 1 1 d . . . . .
H1 H 0.404696 0.284285 0.591575 0.075 Uiso 1 1 calc R U . . .
C2 C 0.47407(11) 0.3374(2) 0.64296(11) 0.0804(7) Uani 1 1 d . . . . .
H2 H 0.476097 0.269850 0.670287 0.096 Uiso 1 1 calc R U . . .
C3 C 0.51338(9) 0.4270(2) 0.64916(11) 0.0805(7) Uani 1 1 d . . . . .
H3 H 0.543126 0.418959 0.679650 0.097 Uiso 1 1 calc R U . . .
C4 C 0.50982(7) 0.5288(2) 0.61121(10) 0.0646(5) Uani 1 1 d . . . . .
H4 H 0.536575 0.590405 0.616699 0.078 Uiso 1 1 calc R U . . .
C5 C 0.46692(6) 0.54069(17) 0.56495(8) 0.0504(4) Uani 1 1 d . . . . .
H5 H 0.464067 0.610502 0.539404 0.061 Uiso 1 1 calc R U . . .
C6 C 0.42829(6) 0.44804(15) 0.55696(7) 0.0446(4) Uani 1 1 d . . . . .
C7 C 0.38405(6) 0.45419(13) 0.50713(7) 0.0375(3) Uani 1 1 d . . . . .
C8 C 0.33123(6) 0.53390(12) 0.43449(7) 0.0384(3) Uani 1 1 d . . . . .
C9 C 0.30614(8) 0.62560(13) 0.39022(8) 0.0499(4) Uani 1 1 d . . . . .
H9A H 0.288126 0.688690 0.415435 0.060 Uiso 1 1 calc R U . . .
H9B H 0.335723 0.663053 0.365107 0.060 Uiso 1 1 calc R U . . .
C10 C 0.20898(8) 0.62733(13) 0.35133(9) 0.0534(5) Uani 1 1 d . . . . .
H10A H 0.184798 0.604773 0.314219 0.064 Uiso 1 1 calc R U . . .
H10B H 0.213501 0.715041 0.351080 0.064 Uiso 1 1 calc R U . . .
C11 C 0.28374(9) 0.56202(16) 0.27900(8) 0.0628(5) Uani 1 1 d . . . . .
H11A H 0.300997 0.638690 0.267112 0.075 Uiso 1 1 calc R U . . .
H11B H 0.251554 0.547688 0.249482 0.075 Uiso 1 1 calc R U . . .
C12 C 0.18215(7) 0.58873(13) 0.41286(8) 0.0467(4) Uani 1 1 d . . . . .
C13 C 0.14955(8) 0.66582(15) 0.44910(10) 0.0602(5) Uani 1 1 d . . . . .
H13 H 0.144569 0.746581 0.436623 0.072 Uiso 1 1 calc R U . . .
C14 C 0.12456(9) 0.62199(17) 0.50372(11) 0.0629(5) Uani 1 1 d . . . . .
H14 H 0.102377 0.672634 0.528928 0.075 Uiso 1 1 calc R U . . .
C15 C 0.13254(8) 0.50304(17) 0.52083(9) 0.0566(4) Uani 1 1 d . . . . .
H15 H 0.115755 0.471483 0.557718 0.068 Uiso 1 1 calc R U . . .
C16 C 0.16543(7) 0.43125(14) 0.48313(8) 0.0469(4) Uani 1 1 d . . . . .
H16 H 0.170738 0.350293 0.495063 0.056 Uiso 1 1 calc R U . . .
C17 C 0.32575(8) 0.46195(18) 0.27246(8) 0.0574(5) Uani 1 1 d . . . . .
C18 C 0.37256(11) 0.4716(3) 0.23455(10) 0.0840(8) Uani 1 1 d . . . . .
H18 H 0.380114 0.543549 0.212519 0.101 Uiso 1 1 calc R U . . .
C19 C 0.40791(11) 0.3737(3) 0.22971(12) 0.0938(10) Uani 1 1 d . . . . .
H19 H 0.439815 0.378597 0.204137 0.113 Uiso 1 1 calc R U . . .
C20 C 0.39639(9) 0.2688(3) 0.26244(10) 0.0780(7) Uani 1 1 d . . . . .
H20 H 0.420075 0.201438 0.259428 0.094 Uiso 1 1 calc R U . . .
C21 C 0.34954(8) 0.26499(19) 0.29948(8) 0.0578(5) Uani 1 1 d . . . . .
H21 H 0.341696 0.194002 0.322242 0.069 Uiso 1 1 calc R U . . .
C22 C 0.23802(6) 0.08676(13) 0.39869(7) 0.0382(3) Uani 1 1 d . . . . .
C23 C 0.14746(7) 0.36650(13) 0.26090(8) 0.0444(4) Uani 1 1 d . . . . .
B1 B 0.22987(8) -0.05436(14) 0.40237(9) 0.0453(4) Uani 1 1 d . . . . .
H1A H 0.182167 -0.078810 0.389770 0.068 Uiso 1 1 calc R U . . .
H1B H 0.241892 -0.088463 0.455456 0.068 Uiso 1 1 calc R U . . .
H1C H 0.259423 -0.102004 0.364657 0.068 Uiso 1 1 calc R U . . .
B2 B 0.09832(10) 0.3793(2) 0.20907(11) 0.0667(6) Uani 1 1 d . . . . .
H2A H 0.054557 0.380720 0.235404 0.100 Uiso 1 1 calc R U . . .
H2B H 0.099343 0.296362 0.172752 0.100 Uiso 1 1 calc R U . . .
H2C H 0.103874 0.470607 0.179831 0.100 Uiso 1 1 calc R U . . .
N8 N 0.51544(18) 0.8283(4) 0.5682(4) 0.155(3) Uani 0.781(10) 1 d D U P A 1
C24 C 0.4962(2) 0.9069(4) 0.5928(4) 0.1001(16) Uani 0.781(10) 1 d D U P A 1
C25 C 0.4717(4) 1.0113(7) 0.6214(5) 0.139(3) Uani 0.781(10) 1 d D U P A 1
H25A H 0.438075 1.034017 0.596753 0.208 Uiso 0.781(10) 1 calc R U P A 1
H25B H 0.498399 1.077183 0.621159 0.208 Uiso 0.781(10) 1 calc R U P A 1
H25C H 0.461957 0.993299 0.665493 0.208 Uiso 0.781(10) 1 calc R U P A 1
N8A N 0.5004(8) 0.8169(12) 0.6238(13) 0.141(5) Uani 0.219(10) 1 d D U P A 2
C24A C 0.4870(9) 0.9158(14) 0.6286(12) 0.103(4) Uani 0.219(10) 1 d D U P A 2
C25A C 0.4803(12) 1.0380(15) 0.6039(16) 0.090(4) Uani 0.219(10) 1 d D U P A 2
H25D H 0.471729 1.035147 0.557832 0.135 Uiso 0.219(10) 1 calc R U P A 2
H25E H 0.514828 1.082651 0.611629 0.135 Uiso 0.219(10) 1 calc R U P A 2
H25F H 0.449848 1.077496 0.625695 0.135 Uiso 0.219(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2056(11) . ?
Fe1 N3 2.3126(12) . ?
Fe1 N4 2.1582(14) . ?
Fe1 N5 2.1620(15) . ?
Fe1 N6 2.0699(13) . ?
Fe1 N7 2.1386(14) . ?
O1 C7 1.3847(17) . ?
O1 C8 1.3431(16) . ?
N1 N2 1.3952(17) . ?
N1 C7 1.2886(18) . ?
N2 C8 1.2953(17) . ?
N3 C9 1.4733(19) . ?
N3 C10 1.474(2) . ?
N3 C11 1.480(2) . ?
N4 C12 1.3558(18) . ?
N4 C16 1.342(2) . ?
N5 C17 1.350(2) . ?
N5 C21 1.343(2) . ?
N6 C22 1.1422(19) . ?
N7 C23 1.129(2) . ?
C1 H1 0.9400 . ?
C1 C2 1.384(3) . ?
C1 C6 1.397(3) . ?
C2 H2 0.9400 . ?
C2 C3 1.370(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.378(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.387(2) . ?
C5 H5 0.9400 . ?
C5 C6 1.387(2) . ?
C6 C7 1.456(2) . ?
C8 C9 1.485(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 C12 1.504(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 C17 1.504(3) . ?
C12 C13 1.390(3) . ?
C13 H13 0.9400 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9400 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9400 . ?
C15 C16 1.376(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.386(3) . ?
C18 H18 0.9400 . ?
C18 C19 1.380(4) . ?
C19 H19 0.9400 . ?
C19 C20 1.380(4) . ?
C20 H20 0.9400 . ?
C20 C21 1.372(3) . ?
C21 H21 0.9400 . ?
C22 B1 1.581(2) . ?
C23 B2 1.572(3) . ?
B1 H1A 1.1901 . ?
B1 H1B 1.1901 . ?
B1 H1C 1.1901 . ?
B2 H2A 1.1901 . ?
B2 H2B 1.1901 . ?
B2 H2C 1.1901 . ?
N8 C24 1.114(6) . ?
C24 C25 1.434(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
N8A C24A 1.149(15) . ?
C24A C25A 1.458(16) . ?
C25A H25D 0.9700 . ?
C25A H25E 0.9700 . ?
C25A H25F 0.9700 . ?

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 76.29(4) . . ?
N4 Fe1 N2 88.39(5) . . ?
N4 Fe1 N3 75.23(5) . . ?
N4 Fe1 N5 151.59(5) . . ?
N5 Fe1 N2 83.01(5) . . ?
N5 Fe1 N3 76.43(5) . . ?
N6 Fe1 N2 98.86(5) . . ?
N6 Fe1 N3 172.47(5) . . ?
N6 Fe1 N4 110.68(5) . . ?
N6 Fe1 N5 97.40(5) . . ?
N6 Fe1 N7 93.66(5) . . ?
N7 Fe1 N2 167.36(5) . . ?
N7 Fe1 N3 91.08(5) . . ?
N7 Fe1 N4 88.80(5) . . ?
N7 Fe1 N5 93.73(6) . . ?
C8 O1 C7 102.44(10) . . ?
C7 N1 N2 105.58(11) . . ?
N1 N2 Fe1 138.84(9) . . ?
C8 N2 Fe1 113.79(9) . . ?
C8 N2 N1 107.31(11) . . ?
C9 N3 Fe1 112.59(9) . . ?
C9 N3 C10 110.99(14) . . ?
C9 N3 C11 112.37(14) . . ?
C10 N3 Fe1 103.81(9) . . ?
C10 N3 C11 113.34(13) . . ?
C11 N3 Fe1 103.21(10) . . ?
C12 N4 Fe1 116.26(11) . . ?
C16 N4 Fe1 125.27(10) . . ?
C16 N4 C12 118.34(14) . . ?
C17 N5 Fe1 115.45(12) . . ?
C21 N5 Fe1 124.50(12) . . ?
C21 N5 C17 119.33(16) . . ?
C22 N6 Fe1 171.30(12) . . ?
C23 N7 Fe1 171.88(13) . . ?
C2 C1 H1 120.3 . . ?
C2 C1 C6 119.4(2) . . ?
C6 C1 H1 120.3 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.76(18) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.30(18) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.00(18) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C7 118.59(15) . . ?
C5 C6 C1 120.46(15) . . ?
C5 C6 C7 120.95(15) . . ?
O1 C7 C6 119.31(12) . . ?
N1 C7 O1 112.37(12) . . ?
N1 C7 C6 128.33(14) . . ?
O1 C8 C9 120.95(12) . . ?
N2 C8 O1 112.30(12) . . ?
N2 C8 C9 126.75(13) . . ?
N3 C9 C8 110.13(11) . . ?
N3 C9 H9A 109.6 . . ?
N3 C9 H9B 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N3 C10 H10A 109.7 . . ?
N3 C10 H10B 109.7 . . ?
N3 C10 C12 109.80(12) . . ?
H10A C10 H10B 108.2 . . ?
C12 C10 H10A 109.7 . . ?
C12 C10 H10B 109.7 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 C17 110.52(13) . . ?
H11A C11 H11B 108.1 . . ?
C17 C11 H11A 109.5 . . ?
C17 C11 H11B 109.5 . . ?
N4 C12 C10 115.70(15) . . ?
N4 C12 C13 121.64(17) . . ?
C13 C12 C10 122.62(15) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.03(16) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.22(19) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.06(19) . . ?
C16 C15 H15 120.5 . . ?
N4 C16 C15 122.70(15) . . ?
N4 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
N5 C17 C11 116.08(16) . . ?
N5 C17 C18 121.1(2) . . ?
C18 C17 C11 122.8(2) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(2) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.5(2) . . ?
C21 C20 H20 120.8 . . ?
N5 C21 C20 122.3(2) . . ?
N5 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
N6 C22 B1 177.87(16) . . ?
N7 C23 B2 179.19(18) . . ?
C22 B1 H1A 109.5 . . ?
C22 B1 H1B 109.5 . . ?
C22 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
C23 B2 H2A 109.5 . . ?
C23 B2 H2B 109.5 . . ?
C23 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
N8 C24 C25 177.1(9) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N8A C24A C25A 153(3) . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?

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 C8 O1 -177.90(9) . . . . ?
Fe1 N2 C8 C9 2.5(2) . . . . ?
Fe1 N3 C9 C8 7.11(19) . . . . ?
Fe1 N3 C10 C12 46.30(13) . . . . ?
Fe1 N3 C11 C17 -45.12(15) . . . . ?
Fe1 N4 C12 C10 6.49(16) . . . . ?
Fe1 N4 C12 C13 -175.51(12) . . . . ?
Fe1 N4 C16 C15 175.34(12) . . . . ?
Fe1 N5 C17 C11 -10.80(18) . . . . ?
Fe1 N5 C17 C18 171.12(13) . . . . ?
Fe1 N5 C21 C20 -170.59(14) . . . . ?
O1 C8 C9 N3 173.61(14) . . . . ?
N1 N2 C8 O1 -0.20(17) . . . . ?
N1 N2 C8 C9 -179.79(16) . . . . ?
N2 N1 C7 O1 -0.92(17) . . . . ?
N2 N1 C7 C6 179.07(14) . . . . ?
N2 C8 C9 N3 -6.8(3) . . . . ?
N3 C10 C12 N4 -38.02(17) . . . . ?
N3 C10 C12 C13 144.00(15) . . . . ?
N3 C11 C17 N5 40.4(2) . . . . ?
N3 C11 C17 C18 -141.54(17) . . . . ?
N4 C12 C13 C14 -0.4(2) . . . . ?
N5 C17 C18 C19 0.1(3) . . . . ?
C1 C2 C3 C4 2.5(4) . . . . ?
C1 C6 C7 O1 169.06(15) . . . . ?
C1 C6 C7 N1 -10.9(3) . . . . ?
C2 C1 C6 C5 -1.3(3) . . . . ?
C2 C1 C6 C7 178.26(18) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C4 C5 C6 C1 2.3(2) . . . . ?
C4 C5 C6 C7 -177.27(15) . . . . ?
C5 C6 C7 O1 -11.4(2) . . . . ?
C5 C6 C7 N1 168.63(16) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
C7 O1 C8 N2 -0.32(16) . . . . ?
C7 O1 C8 C9 179.29(15) . . . . ?
C7 N1 N2 Fe1 177.48(12) . . . . ?
C7 N1 N2 C8 0.68(17) . . . . ?
C8 O1 C7 N1 0.79(16) . . . . ?
C8 O1 C7 C6 -179.20(13) . . . . ?
C9 N3 C10 C12 -74.90(15) . . . . ?
C9 N3 C11 C17 76.43(16) . . . . ?
C10 N3 C9 C8 123.00(16) . . . . ?
C10 N3 C11 C17 -156.73(13) . . . . ?
C10 C12 C13 C14 177.48(16) . . . . ?
C11 N3 C9 C8 -108.92(16) . . . . ?
C11 N3 C10 C12 157.55(12) . . . . ?
C11 C17 C18 C19 -177.90(19) . . . . ?
C12 N4 C16 C15 -0.4(2) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 N4 -0.1(3) . . . . ?
C16 N4 C12 C10 -177.40(13) . . . . ?
C16 N4 C12 C13 0.6(2) . . . . ?
C17 N5 C21 C20 -0.8(2) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C20 C21 N5 0.7(3) . . . . ?
C21 N5 C17 C11 178.47(14) . . . . ?
C21 N5 C17 C18 0.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_je-231-2
_database_code_depnum_ccdc_archive 'CCDC 2348660'
loop_
_audit_author_name
_audit_author_address
'Luca Carrella'
;Department of Chemistry, Johannes Gutenberg University of Mainz
Germany
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H24 B2 Fe N8 O, C2 H3 N'
_chemical_formula_sum            'C24 H27 B2 Fe N9 O'
_chemical_formula_weight         535.01
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   24.0862(11)
_cell_length_b                   10.9735(4)
_cell_length_c                   20.5959(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.577(3)
_cell_angle_gamma                90
_cell_volume                     5441.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    41267
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      1.98
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.8295
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.08
_exptl_crystal_size_rad          0.060
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51502
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.760
_diffrn_reflns_theta_min         1.978
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 100K'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_details      
;
 3112 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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                36881
_reflns_number_total             51502
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         51502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.034
_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)+(0.1124P)²+5.5318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1924
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4677(15)
 0.5323(15)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C20(H20), C7(H7), C14(H14), C13(H13), C19(H19), C17(H17),
 C6(H6), C18(H18), C4(H4), C5(H5)
3.c Idealised Me refined as rotating group:
 B1(H1A,H1B,H1C), B2(H2A,H2B,H2C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.24084(2) 0.37364(4) 0.37325(2) 0.02520(15) Uani 1 1 d . . . . .
O1 O 0.36595(9) 0.5809(2) 0.46970(10) 0.0290(5) Uani 1 1 d . . . . .
N1 N 0.30979(11) 0.4334(3) 0.43930(11) 0.0279(6) Uani 1 1 d . . . . .
N2 N 0.34895(11) 0.3841(3) 0.48373(12) 0.0298(6) Uani 1 1 d . . . . .
N4 N 0.25134(11) 0.5741(3) 0.34692(12) 0.0281(6) Uani 1 1 d . . . . .
N5 N 0.18253(11) 0.4686(2) 0.43317(12) 0.0288(6) Uani 1 1 d . . . . .
N6 N 0.30720(12) 0.3725(3) 0.30391(12) 0.0333(6) Uani 1 1 d . . . . .
N8 N 0.17721(13) 0.3528(3) 0.29970(13) 0.0359(7) Uani 1 1 d . . . . .
N7 N 0.24094(12) 0.1895(3) 0.39526(13) 0.0342(6) Uani 1 1 d . . . . .
C1 C 0.32159(13) 0.5464(3) 0.43276(13) 0.0275(7) Uani 1 1 d . . . . .
N3 N 0.45729(12) 0.5780(3) 0.55087(14) 0.0427(8) Uani 1 1 d . . . . .
C11 C 0.17062(13) 0.5844(3) 0.41551(15) 0.0302(7) Uani 1 1 d . . . . .
C12 C 0.13671(16) 0.6580(3) 0.45170(18) 0.0404(8) Uani 1 1 d . . . . .
H12 H 0.128854 0.739226 0.438349 0.048 Uiso 1 1 calc R U . . .
C2 C 0.38030(13) 0.4749(3) 0.50065(14) 0.0293(7) Uani 1 1 d . . . . .
C3 C 0.42815(14) 0.4748(4) 0.54658(15) 0.0378(8) Uani 1 1 d . . . . .
C22 C 0.14282(15) 0.3460(3) 0.26101(16) 0.0376(9) Uani 1 1 d . . . . .
C21 C 0.23770(14) 0.0864(3) 0.39945(15) 0.0315(7) Uani 1 1 d . . . . .
C16 C 0.31493(15) 0.4780(4) 0.27190(14) 0.0376(8) Uani 1 1 d . . . . .
C15 C 0.16058(15) 0.4240(4) 0.48730(15) 0.0372(8) Uani 1 1 d . . . . .
H15 H 0.168718 0.342489 0.499768 0.045 Uiso 1 1 calc R U . . .
C9 C 0.19504(14) 0.6267(3) 0.35290(14) 0.0303(7) Uani 1 1 d . . . . .
H9A H 0.171016 0.600350 0.315725 0.036 Uiso 1 1 calc R U . . .
H9B H 0.197236 0.716745 0.352386 0.036 Uiso 1 1 calc R U . . .
C10 C 0.27018(15) 0.5727(4) 0.27876(15) 0.0375(8) Uani 1 1 d . . . . .
H10A H 0.284790 0.653933 0.267168 0.045 Uiso 1 1 calc R U . . .
H10B H 0.238448 0.553727 0.248889 0.045 Uiso 1 1 calc R U . . .
C20 C 0.34544(15) 0.2839(4) 0.29954(17) 0.0423(9) Uani 1 1 d . . . . .
H20 H 0.340173 0.210151 0.322698 0.051 Uiso 1 1 calc R U . . .
C7 C 0.50219(16) 0.5762(5) 0.59112(19) 0.0548(11) Uani 1 1 d . . . . .
H7 H 0.523844 0.648257 0.595117 0.066 Uiso 1 1 calc R U . . .
C14 C 0.12639(17) 0.4933(4) 0.52559(18) 0.0475(10) Uani 1 1 d . . . . .
H14 H 0.111387 0.459609 0.563795 0.057 Uiso 1 1 calc R U . . .
C8 C 0.29189(14) 0.6371(3) 0.39061(15) 0.0317(7) Uani 1 1 d . . . . .
H8A H 0.272307 0.696531 0.417968 0.038 Uiso 1 1 calc R U . . .
H8B H 0.319010 0.682156 0.364485 0.038 Uiso 1 1 calc R U . . .
C13 C 0.11431(18) 0.6114(4) 0.5079(2) 0.0505(10) Uani 1 1 d . . . . .
H13 H 0.090992 0.660351 0.533686 0.061 Uiso 1 1 calc R U . . .
C19 C 0.39225(17) 0.2963(5) 0.2625(2) 0.0555(12) Uani 1 1 d . . . . .
H19 H 0.418649 0.232218 0.260055 0.067 Uiso 1 1 calc R U . . .
C17 C 0.36067(17) 0.4971(5) 0.23390(18) 0.0514(11) Uani 1 1 d . . . . .
H17 H 0.365391 0.571913 0.211542 0.062 Uiso 1 1 calc R U . . .
C6 C 0.51844(19) 0.4768(6) 0.6265(2) 0.0679(16) Uani 1 1 d . . . . .
H6 H 0.551066 0.479541 0.653452 0.081 Uiso 1 1 calc R U . . .
B1 B 0.23182(19) -0.0576(4) 0.40321(18) 0.0369(9) Uani 1 1 d . . . . .
H1A H 0.184073 -0.084921 0.398311 0.055 Uiso 1 1 calc R U . . .
H1B H 0.250474 -0.092793 0.453933 0.055 Uiso 1 1 calc R U . . .
H1C H 0.256528 -0.103047 0.360192 0.055 Uiso 1 1 calc R U . . .
C18 C 0.39954(18) 0.4039(5) 0.2293(2) 0.0599(14) Uani 1 1 d . . . . .
H18 H 0.431115 0.414410 0.203191 0.072 Uiso 1 1 calc R U . . .
C4 C 0.4398(2) 0.3712(5) 0.5823(2) 0.0608(12) Uani 1 1 d . . . . .
H4 H 0.416630 0.301308 0.579630 0.073 Uiso 1 1 calc R U . . .
C5 C 0.4874(2) 0.3740(6) 0.6227(3) 0.0809(18) Uani 1 1 d . . . . .
H5 H 0.497882 0.304134 0.647380 0.097 Uiso 1 1 calc R U . . .
B2 B 0.0943(2) 0.3358(7) 0.2075(2) 0.0720(19) Uani 1 1 d . . . . .
H2A H 0.053323 0.299100 0.231997 0.108 Uiso 1 1 calc R U . . .
H2B H 0.107667 0.267031 0.166100 0.108 Uiso 1 1 calc R U . . .
H2C H 0.085470 0.433514 0.184424 0.108 Uiso 1 1 calc R U . . .
C24 C 0.5312(3) -0.0399(9) 0.3730(5) 0.137(4) Uani 1 1 d . . . . .
H24A H 0.502689 -0.099000 0.359334 0.205 Uiso 1 1 calc R U . . .
H24B H 0.534825 -0.039377 0.420510 0.205 Uiso 1 1 calc R U . . .
H24C H 0.566799 -0.062710 0.354563 0.205 Uiso 1 1 calc R U . . .
C23 C 0.5173(4) 0.0656(8) 0.3530(5) 0.124(3) Uani 1 1 d . . . . .
N9 N 0.5048(6) 0.1558(10) 0.3348(9) 0.264(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 2.217(2) . ?
Fe1 N4 2.281(3) . ?
Fe1 N5 2.163(3) . ?
Fe1 N6 2.173(3) . ?
Fe1 N8 2.137(3) . ?
Fe1 N7 2.071(3) . ?
O1 C1 1.349(3) . ?
O1 C2 1.366(4) . ?
N1 N2 1.404(3) . ?
N1 C1 1.280(4) . ?
N2 C2 1.292(4) . ?
N4 C9 1.482(4) . ?
N4 C10 1.487(4) . ?
N4 C8 1.481(4) . ?
N5 C11 1.351(4) . ?
N5 C15 1.339(4) . ?
N6 C16 1.347(5) . ?
N6 C20 1.344(5) . ?
N8 C22 1.136(4) . ?
N7 C21 1.138(4) . ?
C1 C8 1.490(4) . ?
N3 C3 1.334(5) . ?
N3 C7 1.344(5) . ?
C11 C12 1.382(5) . ?
C11 C9 1.505(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(6) . ?
C2 C3 1.471(4) . ?
C3 C4 1.379(6) . ?
C22 B2 1.588(5) . ?
C21 B1 1.589(5) . ?
C16 C10 1.507(5) . ?
C16 C17 1.385(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.383(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C19 1.385(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.363(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.376(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C13 H13 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.378(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.354(8) . ?
B1 H1A 1.1901 . ?
B1 H1B 1.1901 . ?
B1 H1C 1.1901 . ?
C18 H18 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.397(6) . ?
C5 H5 0.9500 . ?
B2 H2A 1.1901 . ?
B2 H2B 1.1901 . ?
B2 H2C 1.1901 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C23 1.270(11) . ?
C23 N9 1.098(12) . ?

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
N1 Fe1 N4 76.97(9) . . ?
N5 Fe1 N1 89.69(9) . . ?
N5 Fe1 N4 75.47(10) . . ?
N5 Fe1 N6 151.52(11) . . ?
N6 Fe1 N1 81.54(10) . . ?
N6 Fe1 N4 76.16(11) . . ?
N8 Fe1 N1 167.70(11) . . ?
N8 Fe1 N4 90.95(10) . . ?
N8 Fe1 N5 89.53(10) . . ?
N8 Fe1 N6 93.41(11) . . ?
N7 Fe1 N1 99.10(10) . . ?
N7 Fe1 N4 173.42(11) . . ?
N7 Fe1 N5 110.01(11) . . ?
N7 Fe1 N6 98.16(12) . . ?
N7 Fe1 N8 92.70(11) . . ?
C1 O1 C2 102.2(2) . . ?
N2 N1 Fe1 139.8(2) . . ?
C1 N1 Fe1 112.76(18) . . ?
C1 N1 N2 107.1(2) . . ?
C2 N2 N1 104.8(3) . . ?
C9 N4 Fe1 104.36(19) . . ?
C9 N4 C10 112.7(2) . . ?
C10 N4 Fe1 104.7(2) . . ?
C8 N4 Fe1 112.42(17) . . ?
C8 N4 C9 110.9(3) . . ?
C8 N4 C10 111.4(3) . . ?
C11 N5 Fe1 115.9(2) . . ?
C15 N5 Fe1 125.2(2) . . ?
C15 N5 C11 118.8(3) . . ?
C16 N6 Fe1 115.5(2) . . ?
C20 N6 Fe1 124.5(3) . . ?
C20 N6 C16 119.0(3) . . ?
C22 N8 Fe1 177.5(3) . . ?
C21 N7 Fe1 170.9(2) . . ?
O1 C1 C8 120.1(3) . . ?
N1 C1 O1 112.8(3) . . ?
N1 C1 C8 127.1(3) . . ?
C3 N3 C7 116.2(4) . . ?
N5 C11 C12 122.0(3) . . ?
N5 C11 C9 115.8(3) . . ?
C12 C11 C9 122.2(3) . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 118.9(4) . . ?
C13 C12 H12 120.5 . . ?
O1 C2 C3 119.0(3) . . ?
N2 C2 O1 113.1(3) . . ?
N2 C2 C3 127.9(3) . . ?
N3 C3 C2 116.3(3) . . ?
N3 C3 C4 124.4(3) . . ?
C4 C3 C2 119.2(4) . . ?
N8 C22 B2 179.3(5) . . ?
N7 C21 B1 178.1(3) . . ?
N6 C16 C10 116.0(3) . . ?
N6 C16 C17 121.9(4) . . ?
C17 C16 C10 122.1(4) . . ?
N5 C15 H15 119.0 . . ?
N5 C15 C14 121.9(4) . . ?
C14 C15 H15 119.0 . . ?
N4 C9 C11 109.4(2) . . ?
N4 C9 H9A 109.8 . . ?
N4 C9 H9B 109.8 . . ?
C11 C9 H9A 109.8 . . ?
C11 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
N4 C10 C16 109.5(3) . . ?
N4 C10 H10A 109.8 . . ?
N4 C10 H10B 109.8 . . ?
C16 C10 H10A 109.8 . . ?
C16 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N6 C20 H20 118.8 . . ?
N6 C20 C19 122.4(4) . . ?
C19 C20 H20 118.8 . . ?
N3 C7 H7 118.1 . . ?
N3 C7 C6 123.8(5) . . ?
C6 C7 H7 118.1 . . ?
C15 C14 H14 120.3 . . ?
C13 C14 C15 119.5(4) . . ?
C13 C14 H14 120.3 . . ?
N4 C8 C1 109.9(3) . . ?
N4 C8 H8A 109.7 . . ?
N4 C8 H8B 109.7 . . ?
C1 C8 H8A 109.7 . . ?
C1 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 118.9(4) . . ?
C14 C13 H13 120.5 . . ?
C20 C19 H19 120.9 . . ?
C18 C19 C20 118.3(4) . . ?
C18 C19 H19 120.9 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.4(4) . . ?
C18 C17 H17 120.8 . . ?
C7 C6 H6 120.5 . . ?
C5 C6 C7 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
C21 B1 H1A 109.5 . . ?
C21 B1 H1B 109.5 . . ?
C21 B1 H1C 109.5 . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C3 C4 H4 121.6 . . ?
C3 C4 C5 116.9(5) . . ?
C5 C4 H4 121.6 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C22 B2 H2A 109.5 . . ?
C22 B2 H2B 109.5 . . ?
C22 B2 H2C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
N9 C23 C24 178.7(12) . . ?

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 N1 N2 C2 174.4(3) . . . . ?
Fe1 N1 C1 O1 -175.75(19) . . . . ?
Fe1 N1 C1 C8 4.6(4) . . . . ?
Fe1 N4 C9 C11 46.3(3) . . . . ?
Fe1 N4 C10 C16 -45.2(3) . . . . ?
Fe1 N4 C8 C1 9.5(3) . . . . ?
Fe1 N5 C11 C12 -176.0(2) . . . . ?
Fe1 N5 C11 C9 6.0(3) . . . . ?
Fe1 N5 C15 C14 175.5(3) . . . . ?
Fe1 N6 C16 C10 -11.4(3) . . . . ?
Fe1 N6 C16 C17 169.9(3) . . . . ?
Fe1 N6 C20 C19 -168.8(3) . . . . ?
O1 C1 C8 N4 170.4(3) . . . . ?
O1 C2 C3 N3 -5.2(4) . . . . ?
O1 C2 C3 C4 174.2(4) . . . . ?
N1 N2 C2 O1 -1.5(3) . . . . ?
N1 N2 C2 C3 179.8(3) . . . . ?
N1 C1 C8 N4 -10.0(5) . . . . ?
N2 N1 C1 O1 -0.5(4) . . . . ?
N2 N1 C1 C8 179.9(3) . . . . ?
N2 C2 C3 N3 173.4(3) . . . . ?
N2 C2 C3 C4 -7.2(6) . . . . ?
N5 C11 C12 C13 0.1(5) . . . . ?
N5 C11 C9 N4 -37.2(4) . . . . ?
N5 C15 C14 C13 0.1(6) . . . . ?
N6 C16 C10 N4 40.0(4) . . . . ?
N6 C16 C17 C18 -0.2(5) . . . . ?
N6 C20 C19 C18 0.2(5) . . . . ?
C1 O1 C2 N2 1.2(3) . . . . ?
C1 O1 C2 C3 -180.0(3) . . . . ?
C1 N1 N2 C2 1.2(3) . . . . ?
N3 C3 C4 C5 -3.8(7) . . . . ?
N3 C7 C6 C5 -1.6(7) . . . . ?
C11 N5 C15 C14 -0.3(5) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C12 C11 C9 N4 144.7(3) . . . . ?
C2 O1 C1 N1 -0.4(3) . . . . ?
C2 O1 C1 C8 179.3(3) . . . . ?
C2 C3 C4 C5 176.8(4) . . . . ?
C3 N3 C7 C6 -0.2(6) . . . . ?
C3 C4 C5 C6 1.9(8) . . . . ?
C16 N6 C20 C19 -1.0(5) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C15 N5 C11 C12 0.2(4) . . . . ?
C15 N5 C11 C9 -177.8(3) . . . . ?
C15 C14 C13 C12 0.2(6) . . . . ?
C9 N4 C10 C16 -158.0(3) . . . . ?
C9 N4 C8 C1 126.0(3) . . . . ?
C9 C11 C12 C13 178.0(3) . . . . ?
C10 N4 C9 C11 159.3(3) . . . . ?
C10 N4 C8 C1 -107.6(3) . . . . ?
C10 C16 C17 C18 -178.8(3) . . . . ?
C20 N6 C16 C10 179.7(3) . . . . ?
C20 N6 C16 C17 1.0(4) . . . . ?
C20 C19 C18 C17 0.6(6) . . . . ?
C7 N3 C3 C2 -177.6(3) . . . . ?
C7 N3 C3 C4 3.0(6) . . . . ?
C7 C6 C5 C4 0.6(8) . . . . ?
C8 N4 C9 C11 -75.0(3) . . . . ?
C8 N4 C10 C16 76.6(3) . . . . ?
C17 C16 C10 N4 -141.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4677(15)
2 0.5323(15)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xl-30-2b
_database_code_depnum_ccdc_archive 'CCDC 2348662'
loop_
_audit_author_name
_audit_author_address
'Luca Carrella'
;Department of Chemistry, Johannes Gutenberg University of Mainz
Germany
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 Fe N8 O Se2, 3(C2 H3 N)'
_chemical_formula_sum            'C28 H27 Fe N11 O Se2'
_chemical_formula_weight         747.37
_chemical_melting_point          ?
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'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.8096(5)
_cell_length_b                   12.3242(2)
_cell_length_c                   17.0638(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.630(2)
_cell_angle_gamma                90
_cell_volume                     3262.85(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    46308
_cell_measurement_temperature    173
_cell_measurement_theta_max      31.14
_cell_measurement_theta_min      2.10
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.733
_exptl_absorpt_correction_T_max  0.8343
_exptl_absorpt_correction_T_min  0.3674
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.293
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60603
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.109
_diffrn_reflns_theta_min         2.098
_diffrn_ambient_temperature      173
_diffrn_detector                 Pilatus100K
_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 0.907
_diffrn_measurement_details      
;
 1485 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_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  180
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_d_resolution_high        0.691
_reflns_d_resolution_low         9.706
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              23
_reflns_limit_h_min              -20
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              24
_reflns_limit_l_min              -24
_reflns_number_gt                6792
_reflns_number_total             9526
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         9526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      0.950
_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)+(0.0394P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          ?
_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 C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C17(H17), C20(H20), C18(H18), C14(H14), C13(H13),
 C19(H19), C4(H4), C2(H2), C3(H3), C1(H1)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Se2 Se 0.33010(2) 0.68385(2) 0.06862(2) 0.03012(5) Uani 1 1 d . . . . .
Se1 Se 0.69153(2) 1.02153(2) 0.17828(2) 0.03994(6) Uani 1 1 d . . . . .
Fe1 Fe 0.62938(2) 0.67403(2) 0.29292(2) 0.01860(6) Uani 1 1 d . . . . .
O1 O 0.83807(7) 0.55017(10) 0.50519(7) 0.0260(3) Uani 1 1 d . . . . .
N4 N 0.60787(8) 0.53311(10) 0.37191(8) 0.0196(3) Uani 1 1 d . . . . .
N5 N 0.65443(8) 0.52862(11) 0.23444(8) 0.0211(3) Uani 1 1 d . . . . .
N6 N 0.59534(8) 0.75374(11) 0.38954(8) 0.0202(3) Uani 1 1 d . . . . .
N3 N 0.75787(8) 0.64373(11) 0.39216(9) 0.0229(3) Uani 1 1 d . . . . .
N2 N 0.84133(9) 0.68386(12) 0.41839(9) 0.0263(3) Uani 1 1 d . . . . .
N8 N 0.50050(9) 0.66370(12) 0.20617(9) 0.0262(3) Uani 1 1 d . . . . .
N7 N 0.65943(10) 0.80844(12) 0.23777(10) 0.0312(3) Uani 1 1 d . . . . .
C11 C 0.62031(10) 0.43623(13) 0.24917(10) 0.0201(3) Uani 1 1 d . . . . .
C16 C 0.56246(10) 0.69065(13) 0.43443(10) 0.0219(3) Uani 1 1 d . . . . .
C7 C 0.76001(10) 0.56666(13) 0.44437(10) 0.0219(3) Uani 1 1 d . . . . .
C12 C 0.62765(11) 0.33903(13) 0.21117(10) 0.0250(3) Uani 1 1 d . . . . .
H12 H 0.602523 0.274545 0.221847 0.030 Uiso 1 1 calc R U . . .
C15 C 0.69900(10) 0.52569(14) 0.18355(10) 0.0243(3) Uani 1 1 d . . . . .
H15 H 0.724223 0.590838 0.174149 0.029 Uiso 1 1 calc R U . . .
C22 C 0.43304(10) 0.66876(13) 0.15267(10) 0.0219(3) Uani 1 1 d . . . . .
C9 C 0.57160(10) 0.44633(13) 0.30706(10) 0.0219(3) Uani 1 1 d . . . . .
H9A H 0.510386 0.462774 0.272584 0.026 Uiso 1 1 calc R U . . .
H9B H 0.573872 0.376171 0.336110 0.026 Uiso 1 1 calc R U . . .
C6 C 0.88541(10) 0.62665(14) 0.48519(11) 0.0260(4) Uani 1 1 d . . . . .
C8 C 0.68768(10) 0.49826(13) 0.44236(10) 0.0240(3) Uani 1 1 d . . . . .
H8A H 0.680152 0.504479 0.496943 0.029 Uiso 1 1 calc R U . . .
H8B H 0.699950 0.421396 0.434366 0.029 Uiso 1 1 calc R U . . .
C17 C 0.54016(12) 0.73256(15) 0.49938(11) 0.0282(4) Uani 1 1 d . . . . .
H17 H 0.518384 0.686129 0.530912 0.034 Uiso 1 1 calc R U . . .
C20 C 0.60521(10) 0.86011(13) 0.40784(10) 0.0233(3) Uani 1 1 d . . . . .
H20 H 0.628668 0.904905 0.376755 0.028 Uiso 1 1 calc R U . . .
C18 C 0.55016(12) 0.84225(15) 0.51718(11) 0.0314(4) Uani 1 1 d . . . . .
H18 H 0.535049 0.872367 0.560821 0.038 Uiso 1 1 calc R U . . .
C10 C 0.54563(11) 0.57392(13) 0.40578(11) 0.0254(4) Uani 1 1 d . . . . .
H10A H 0.548269 0.528260 0.454455 0.030 Uiso 1 1 calc R U . . .
H10B H 0.486799 0.567786 0.361463 0.030 Uiso 1 1 calc R U . . .
C14 C 0.70941(11) 0.43139(15) 0.14445(11) 0.0282(4) Uani 1 1 d . . . . .
H14 H 0.741656 0.431596 0.109347 0.034 Uiso 1 1 calc R U . . .
C13 C 0.67207(12) 0.33724(14) 0.15750(11) 0.0283(4) Uani 1 1 d . . . . .
H13 H 0.676693 0.271868 0.130058 0.034 Uiso 1 1 calc R U . . .
C21 C 0.67155(11) 0.89203(14) 0.21399(10) 0.0252(3) Uani 1 1 d . . . . .
C19 C 0.58258(11) 0.90762(14) 0.47037(11) 0.0278(4) Uani 1 1 d . . . . .
H19 H 0.589240 0.983470 0.480746 0.033 Uiso 1 1 calc R U . . .
N1 N 1.00466(11) 0.57800(18) 0.61101(12) 0.0528(5) Uani 1 1 d . . . . .
C5 C 0.97610(11) 0.63648(16) 0.53867(11) 0.0324(4) Uani 1 1 d . . . . .
C4 C 1.02588(12) 0.7054(2) 0.51326(14) 0.0439(5) Uani 1 1 d . . . . .
H4 H 1.002462 0.745220 0.461711 0.053 Uiso 1 1 calc R U . . .
C2 C 1.14186(14) 0.6545(2) 0.63995(16) 0.0605(7) Uani 1 1 d . . . . .
H2 H 1.200886 0.659157 0.676717 0.073 Uiso 1 1 calc R U . . .
C3 C 1.11113(13) 0.7139(2) 0.56613(15) 0.0555(6) Uani 1 1 d . . . . .
H3 H 1.148572 0.760423 0.551846 0.067 Uiso 1 1 calc R U . . .
C23 C 0.8386(2) 0.7322(2) 0.6620(2) 0.0606(7) Uani 1 1 d . . . . .
C1 C 1.08741(15) 0.5888(3) 0.66025(16) 0.0682(8) Uani 1 1 d . . . . .
H1 H 1.109681 0.548980 0.711863 0.082 Uiso 1 1 calc R U . . .
C25 C 1.12328(18) 0.6895(3) 0.3421(2) 0.0706(8) Uani 1 1 d . . . . .
C28 C 0.8454(2) 0.5376(2) -0.0380(2) 0.0813(9) Uani 1 1 d . . . . .
H28A H 0.868414 0.554533 -0.081310 0.122 Uiso 1 1 calc R U . . .
H28B H 0.817618 0.602326 -0.026599 0.122 Uiso 1 1 calc R U . . .
H28C H 0.802947 0.479031 -0.058390 0.122 Uiso 1 1 calc R U . . .
N9 N 0.8028(2) 0.7650(3) 0.5955(2) 0.1076(11) Uani 1 1 d . . . . .
C24 C 0.88293(19) 0.6882(3) 0.74669(19) 0.0719(8) Uani 1 1 d . . . . .
H24A H 0.855075 0.620409 0.752217 0.108 Uiso 1 1 calc R U . . .
H24B H 0.880292 0.740626 0.788816 0.108 Uiso 1 1 calc R U . . .
H24C H 0.943294 0.673916 0.756194 0.108 Uiso 1 1 calc R U . . .
N10 N 1.1608(2) 0.7494(4) 0.3928(2) 0.1204(14) Uani 1 1 d . . . . .
C27 C 0.9142(3) 0.5041(3) 0.0385(3) 0.1020(12) Uani 1 1 d . . . . .
C26 C 1.0743(2) 0.6151(3) 0.2778(2) 0.0954(11) Uani 1 1 d . . . . .
H26A H 1.032110 0.655102 0.230311 0.143 Uiso 1 1 calc R U . . .
H26B H 1.044208 0.564383 0.301091 0.143 Uiso 1 1 calc R U . . .
H26C H 1.112995 0.574654 0.257674 0.143 Uiso 1 1 calc R U . . .
N11 N 0.9690(3) 0.4776(4) 0.0991(3) 0.183(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Se2 C22 1.7821(17) . ?
Se1 C21 1.7857(17) . ?
Fe1 N4 2.3107(13) . ?
Fe1 N5 2.1697(13) . ?
Fe1 N6 2.1765(13) . ?
Fe1 N3 2.2039(13) . ?
Fe1 N8 2.1054(15) . ?
Fe1 N7 2.0616(15) . ?
O1 C7 1.3388(19) . ?
O1 C6 1.359(2) . ?
N4 C9 1.4903(19) . ?
N4 C8 1.479(2) . ?
N4 C10 1.465(2) . ?
N5 C11 1.342(2) . ?
N5 C15 1.348(2) . ?
N6 C16 1.350(2) . ?
N6 C20 1.343(2) . ?
N3 N2 1.3893(18) . ?
N3 C7 1.293(2) . ?
N2 C6 1.302(2) . ?
N8 C22 1.152(2) . ?
N7 C21 1.154(2) . ?
C11 C12 1.390(2) . ?
C11 C9 1.511(2) . ?
C16 C17 1.398(2) . ?
C16 C10 1.511(2) . ?
C7 C8 1.469(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.384(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C6 C5 1.450(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.392(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C13 1.377(3) . ?
C13 H13 0.9500 . ?
C19 H19 0.9500 . ?
N1 C5 1.348(3) . ?
N1 C1 1.326(3) . ?
C5 C4 1.375(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.372(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(4) . ?
C2 C1 1.363(4) . ?
C3 H3 0.9500 . ?
C23 N9 1.134(4) . ?
C23 C24 1.453(4) . ?
C1 H1 0.9500 . ?
C25 N10 1.127(4) . ?
C25 C26 1.424(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.432(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 N11 1.137(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
N5 Fe1 N4 75.47(5) . . ?
N5 Fe1 N6 151.08(5) . . ?
N5 Fe1 N3 84.68(5) . . ?
N6 Fe1 N4 75.61(5) . . ?
N6 Fe1 N3 87.71(5) . . ?
N3 Fe1 N4 75.61(5) . . ?
N8 Fe1 N4 90.86(5) . . ?
N8 Fe1 N5 87.48(5) . . ?
N8 Fe1 N6 93.47(5) . . ?
N8 Fe1 N3 165.70(5) . . ?
N7 Fe1 N4 172.31(5) . . ?
N7 Fe1 N5 109.19(6) . . ?
N7 Fe1 N6 99.50(6) . . ?
N7 Fe1 N3 98.46(6) . . ?
N7 Fe1 N8 95.41(6) . . ?
C7 O1 C6 101.18(12) . . ?
C9 N4 Fe1 102.55(9) . . ?
C8 N4 Fe1 113.31(9) . . ?
C8 N4 C9 112.27(12) . . ?
C10 N4 Fe1 105.54(9) . . ?
C10 N4 C9 112.90(12) . . ?
C10 N4 C8 109.94(12) . . ?
C11 N5 Fe1 116.25(10) . . ?
C11 N5 C15 118.79(14) . . ?
C15 N5 Fe1 124.94(11) . . ?
C16 N6 Fe1 117.02(10) . . ?
C20 N6 Fe1 124.87(11) . . ?
C20 N6 C16 118.11(13) . . ?
N2 N3 Fe1 139.19(10) . . ?
C7 N3 Fe1 114.40(10) . . ?
C7 N3 N2 106.41(13) . . ?
C6 N2 N3 104.67(13) . . ?
C22 N8 Fe1 170.72(14) . . ?
C21 N7 Fe1 170.20(15) . . ?
N5 C11 C12 121.52(15) . . ?
N5 C11 C9 115.52(13) . . ?
C12 C11 C9 122.93(14) . . ?
N6 C16 C17 122.01(15) . . ?
N6 C16 C10 115.56(14) . . ?
C17 C16 C10 122.29(15) . . ?
O1 C7 C8 119.11(14) . . ?
N3 C7 O1 113.87(14) . . ?
N3 C7 C8 127.01(15) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.27(15) . . ?
C13 C12 H12 120.4 . . ?
N5 C15 H15 118.7 . . ?
N5 C15 C14 122.52(15) . . ?
C14 C15 H15 118.7 . . ?
N8 C22 Se2 176.87(15) . . ?
N4 C9 C11 112.01(12) . . ?
N4 C9 H9A 109.2 . . ?
N4 C9 H9B 109.2 . . ?
C11 C9 H9A 109.2 . . ?
C11 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
O1 C6 C5 118.39(15) . . ?
N2 C6 O1 113.86(14) . . ?
N2 C6 C5 127.75(16) . . ?
N4 C8 H8A 109.7 . . ?
N4 C8 H8B 109.7 . . ?
C7 C8 N4 109.64(13) . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.25(16) . . ?
C18 C17 H17 120.4 . . ?
N6 C20 H20 118.6 . . ?
N6 C20 C19 122.88(15) . . ?
C19 C20 H20 118.6 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 118.94(16) . . ?
C19 C18 H18 120.5 . . ?
N4 C10 C16 112.42(13) . . ?
N4 C10 H10A 109.1 . . ?
N4 C10 H10B 109.1 . . ?
C16 C10 H10A 109.1 . . ?
C16 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C15 C14 H14 120.7 . . ?
C13 C14 C15 118.64(15) . . ?
C13 C14 H14 120.7 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.21(16) . . ?
C14 C13 H13 120.4 . . ?
N7 C21 Se1 179.29(18) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 C20 118.78(16) . . ?
C18 C19 H19 120.6 . . ?
C1 N1 C5 116.3(2) . . ?
N1 C5 C6 116.71(17) . . ?
N1 C5 C4 125.02(18) . . ?
C4 C5 C6 118.26(17) . . ?
C5 C4 H4 121.7 . . ?
C3 C4 C5 116.6(2) . . ?
C3 C4 H4 121.7 . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(2) . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
N9 C23 C24 178.6(4) . . ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
N10 C25 C26 178.8(4) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N11 C27 C28 179.8(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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 N4 C9 C11 44.40(13) . . . . ?
Fe1 N4 C8 C7 1.73(16) . . . . ?
Fe1 N4 C10 C16 -40.13(15) . . . . ?
Fe1 N5 C11 C12 176.19(12) . . . . ?
Fe1 N5 C11 C9 -1.95(17) . . . . ?
Fe1 N5 C15 C14 -176.68(12) . . . . ?
Fe1 N6 C16 C17 178.49(13) . . . . ?
Fe1 N6 C16 C10 -5.61(18) . . . . ?
Fe1 N6 C20 C19 -179.92(12) . . . . ?
Fe1 N3 N2 C6 178.39(13) . . . . ?
Fe1 N3 C7 O1 -178.96(10) . . . . ?
Fe1 N3 C7 C8 1.6(2) . . . . ?
O1 C7 C8 N4 178.25(13) . . . . ?
O1 C6 C5 N1 -8.2(3) . . . . ?
O1 C6 C5 C4 173.02(18) . . . . ?
N5 C11 C12 C13 0.7(2) . . . . ?
N5 C11 C9 N4 -31.47(18) . . . . ?
N5 C15 C14 C13 0.6(2) . . . . ?
N6 C16 C17 C18 1.5(3) . . . . ?
N6 C16 C10 N4 32.8(2) . . . . ?
N6 C20 C19 C18 1.4(3) . . . . ?
N3 N2 C6 O1 0.79(19) . . . . ?
N3 N2 C6 C5 -178.67(17) . . . . ?
N3 C7 C8 N4 -2.3(2) . . . . ?
N2 N3 C7 O1 0.37(19) . . . . ?
N2 N3 C7 C8 -179.11(16) . . . . ?
N2 C6 C5 N1 171.22(19) . . . . ?
N2 C6 C5 C4 -7.5(3) . . . . ?
C11 N5 C15 C14 1.4(2) . . . . ?
C11 C12 C13 C14 1.3(2) . . . . ?
C16 N6 C20 C19 -0.4(2) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C7 O1 C6 N2 -0.56(19) . . . . ?
C7 O1 C6 C5 178.95(15) . . . . ?
C7 N3 N2 C6 -0.68(18) . . . . ?
C12 C11 C9 N4 150.42(15) . . . . ?
C15 N5 C11 C12 -2.0(2) . . . . ?
C15 N5 C11 C9 179.82(13) . . . . ?
C15 C14 C13 C12 -2.0(3) . . . . ?
C9 N4 C8 C7 117.34(15) . . . . ?
C9 N4 C10 C16 -151.37(14) . . . . ?
C9 C11 C12 C13 178.71(15) . . . . ?
C6 O1 C7 N3 0.08(18) . . . . ?
C6 O1 C7 C8 179.61(15) . . . . ?
C6 C5 C4 C3 179.0(2) . . . . ?
C8 N4 C9 C11 -77.56(16) . . . . ?
C8 N4 C10 C16 82.41(16) . . . . ?
C17 C16 C10 N4 -151.31(16) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?
C20 N6 C16 C17 -1.1(2) . . . . ?
C20 N6 C16 C10 174.84(14) . . . . ?
C10 N4 C9 C11 157.47(13) . . . . ?
C10 N4 C8 C7 -116.09(14) . . . . ?
C10 C16 C17 C18 -174.15(17) . . . . ?
N1 C5 C4 C3 0.4(4) . . . . ?
C5 N1 C1 C2 -0.3(4) . . . . ?
C5 C4 C3 C2 0.1(4) . . . . ?
C3 C2 C1 N1 0.7(5) . . . . ?
C1 N1 C5 C6 -179.0(2) . . . . ?
C1 N1 C5 C4 -0.3(4) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xl-025-2
_database_code_depnum_ccdc_archive 'CCDC 2348663'
loop_
_audit_author_name
_audit_author_address
'Luca Carrella'
;Department of Chemistry, Johannes Gutenberg University of Mainz
Germany
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 Fe N7 O Se2, 2(C2 H3 N)'
_chemical_formula_sum            'C28 H26.50 Fe N9.50 O Se2'
_chemical_formula_weight         725.86
_chemical_melting_point          ?
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'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   30.7836(16)
_cell_length_b                   11.8309(4)
_cell_length_c                   17.8246(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.213(4)
_cell_angle_gamma                90
_cell_volume                     6264.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    31755
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      1.85
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.844
_exptl_absorpt_correction_T_max  0.8170
_exptl_absorpt_correction_T_min  0.1557
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          1.1
_exptl_crystal_size_mid          0.73
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42183
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.998
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.853
_diffrn_ambient_temperature      173
_diffrn_detector                 Pilatus100K
_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 1.000
_diffrn_measurement_details      
;
 1461 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_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  180
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_d_resolution_high        0.693
_reflns_d_resolution_low         10.991
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              44
_reflns_limit_h_min              -43
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              24
_reflns_limit_l_min              -25
_reflns_number_gt                4579
_reflns_number_total             6163
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.055
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6163
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      0.967
_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)+(0.1267P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1712
_refine_special_details          ?
_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 C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(N10) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: N9(0.5) C26(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) N10(0.5)
 C28(0.5) C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) N11(0.5) C30(0.5) C31(0.5)
 H31A(0.5) H31B(0.5) H31C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21)
4.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C25(H25A,H25B,
 H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Se1 Se 0.33513(2) 0.21926(4) 0.09694(3) 0.03299(17) Uani 1 1 d . . . . .
Se2 Se 0.15823(2) 0.55956(6) 0.08382(4) 0.0641(3) Uani 1 1 d . . . . .
Fe3 Fe 0.31504(2) 0.55609(5) 0.25474(4) 0.02375(19) Uani 1 1 d . . . . .
O1 O 0.43596(10) 0.6577(3) 0.41086(19) 0.0297(7) Uani 1 1 d . . . . .
N1 N 0.42524(13) 0.5128(3) 0.3293(2) 0.0304(9) Uani 1 1 d . . . . .
N2 N 0.38411(12) 0.5652(3) 0.3254(2) 0.0276(8) Uani 1 1 d . . . . .
N3 N 0.31294(12) 0.7082(3) 0.3335(2) 0.0244(8) Uani 1 1 d . . . . .
N4 N 0.29779(13) 0.4859(3) 0.3580(2) 0.0274(8) Uani 1 1 d . . . . .
N5 N 0.33553(13) 0.7030(3) 0.1960(2) 0.0270(8) Uani 1 1 d . . . . .
N6 N 0.32493(15) 0.4144(4) 0.1936(3) 0.0366(10) Uani 1 1 d . . . . .
N7 N 0.24797(14) 0.5795(3) 0.1922(3) 0.0344(9) Uani 1 1 d . . . . .
C1 C 0.52168(18) 0.4589(5) 0.3762(4) 0.0430(13) Uani 1 1 d . . . . .
H1 H 0.503066 0.413403 0.336641 0.052 Uiso 1 1 calc R U . . .
C2 C 0.5670(2) 0.4362(5) 0.4033(4) 0.0505(16) Uani 1 1 d . . . . .
H2 H 0.579730 0.374284 0.382579 0.061 Uiso 1 1 calc R U . . .
C3 C 0.59404(18) 0.5031(5) 0.4603(4) 0.0493(15) Uani 1 1 d . . . . .
H3 H 0.625261 0.486797 0.478520 0.059 Uiso 1 1 calc R U . . .
C4 C 0.57600(18) 0.5936(5) 0.4911(3) 0.0465(14) Uani 1 1 d . . . . .
H4 H 0.594770 0.638837 0.530574 0.056 Uiso 1 1 calc R U . . .
C5 C 0.53046(17) 0.6182(5) 0.4642(3) 0.0390(12) Uani 1 1 d . . . . .
H5 H 0.518053 0.681179 0.484403 0.047 Uiso 1 1 calc R U . . .
C6 C 0.50337(16) 0.5505(4) 0.4080(3) 0.0348(11) Uani 1 1 d . . . . .
C7 C 0.45502(16) 0.5704(4) 0.3800(3) 0.0297(10) Uani 1 1 d . . . . .
C8 C 0.39196(14) 0.6483(4) 0.3733(3) 0.0262(9) Uani 1 1 d . . . . .
C9 C 0.35802(15) 0.7301(4) 0.3881(3) 0.0279(10) Uani 1 1 d . . . . .
H9A H 0.356052 0.722153 0.442374 0.033 Uiso 1 1 calc R U . . .
H9B H 0.367611 0.808321 0.380917 0.033 Uiso 1 1 calc R U . . .
C10 C 0.27899(15) 0.6816(4) 0.3749(3) 0.0280(10) Uani 1 1 d . . . . .
H10A H 0.248580 0.693714 0.339902 0.034 Uiso 1 1 calc R U . . .
H10B H 0.282633 0.733059 0.419956 0.034 Uiso 1 1 calc R U . . .
C11 C 0.29840(16) 0.8029(4) 0.2792(3) 0.0295(10) Uani 1 1 d . . . . .
H11A H 0.303172 0.875019 0.308454 0.035 Uiso 1 1 calc R U . . .
H11B H 0.265840 0.795640 0.253669 0.035 Uiso 1 1 calc R U . . .
C12 C 0.28324(15) 0.5610(4) 0.4030(3) 0.0261(9) Uani 1 1 d . . . . .
C13 C 0.27150(15) 0.5283(4) 0.4697(3) 0.0312(10) Uani 1 1 d . . . . .
H13 H 0.261110 0.582755 0.500114 0.037 Uiso 1 1 calc R U . . .
C14 C 0.27500(18) 0.4159(4) 0.4917(3) 0.0365(11) Uani 1 1 d . . . . .
H14 H 0.267058 0.391815 0.537167 0.044 Uiso 1 1 calc R U . . .
C15 C 0.29033(17) 0.3395(4) 0.4459(3) 0.0334(11) Uani 1 1 d . . . . .
H15 H 0.293091 0.261745 0.459611 0.040 Uiso 1 1 calc R U . . .
C16 C 0.30155(15) 0.3765(4) 0.3804(3) 0.0284(10) Uani 1 1 d . . . . .
H16 H 0.312347 0.323225 0.349720 0.034 Uiso 1 1 calc R U . . .
C17 C 0.32440(16) 0.8048(4) 0.2181(3) 0.0275(10) Uani 1 1 d . . . . .
C18 C 0.3358(2) 0.9041(4) 0.1876(3) 0.0419(13) Uani 1 1 d . . . . .
H18 H 0.327662 0.975078 0.204852 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3589(2) 0.8984(5) 0.1325(4) 0.0528(15) Uani 1 1 d . . . . .
H19 H 0.365932 0.965474 0.108918 0.063 Uiso 1 1 calc R U . . .
C20 C 0.3722(2) 0.7929(5) 0.1105(3) 0.0460(14) Uani 1 1 d . . . . .
H20 H 0.389527 0.787060 0.073806 0.055 Uiso 1 1 calc R U . . .
C21 C 0.35943(18) 0.6993(4) 0.1434(3) 0.0363(11) Uani 1 1 d . . . . .
H21 H 0.367968 0.627461 0.128184 0.044 Uiso 1 1 calc R U . . .
C22 C 0.32911(15) 0.3382(4) 0.1554(3) 0.0288(10) Uani 1 1 d . . . . .
C23 C 0.21266(17) 0.5713(4) 0.1488(3) 0.0326(11) Uani 1 1 d . . . . .
N9 N 0.4450(11) 0.867(2) 0.3153(17) 0.124(9) Uani 0.5 1 d . U P A -1
C26 C 0.4680(7) 0.8292(17) 0.2871(12) 0.085(5) Uani 0.5 1 d . U P A -1
C27 C 0.5098(12) 0.7750(16) 0.260(3) 0.114(10) Uani 0.5 1 d . U P A -1
H27A H 0.498774 0.713191 0.222915 0.171 Uiso 0.5 1 calc R U P A -1
H27B H 0.532301 0.745796 0.304973 0.171 Uiso 0.5 1 calc R U P A -1
H27C H 0.523513 0.833354 0.234140 0.171 Uiso 0.5 1 calc R U P A -1
N10 N 0.4820(6) 1.2141(15) 0.2400(11) 0.106(6) Uani 0.5 1 d . U P B -1
C28 C 0.4517(6) 1.2033(13) 0.2679(9) 0.068(4) Uani 0.5 1 d . U P B -1
C29 C 0.4186(9) 1.1998(19) 0.3070(17) 0.073(6) Uani 0.5 1 d . U P B -1
H29A H 0.394415 1.149024 0.279774 0.110 Uiso 0.5 1 calc R U P B -1
H29B H 0.406378 1.275900 0.309105 0.110 Uiso 0.5 1 calc R U P B -1
H29C H 0.431400 1.171994 0.360014 0.110 Uiso 0.5 1 calc R U P B -1
N11 N 0.5647(8) 0.924(3) 0.1692(16) 0.126(11) Uani 0.5 1 d . . P C -1
C30 C 0.5694(10) 1.027(4) 0.1807(14) 0.134(11) Uani 0.5 1 d . . P C -1
C31 C 0.5802(12) 1.144(3) 0.1921(19) 0.129(15) Uani 0.5 1 d . . P C -1
H31A H 0.589144 1.173194 0.147003 0.194 Uiso 0.5 1 calc R U P C -1
H31B H 0.605002 1.153237 0.238966 0.194 Uiso 0.5 1 calc R U P C -1
H31C H 0.553728 1.185198 0.198138 0.194 Uiso 0.5 1 calc R U P C -1
N8 N 0.5468(2) 0.8998(5) 0.4793(5) 0.080(2) Uani 1 1 d . . . . .
C24 C 0.5467(2) 0.9926(6) 0.4651(4) 0.0544(16) Uani 1 1 d . . . . .
C25 C 0.5474(3) 1.1123(7) 0.4514(6) 0.088(3) Uani 1 1 d . . . . .
H25A H 0.533256 1.127982 0.396449 0.132 Uiso 1 1 calc R U . . .
H25B H 0.578624 1.138980 0.464876 0.132 Uiso 1 1 calc R U . . .
H25C H 0.530787 1.151507 0.483649 0.132 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Se1 C22 1.789(5) . ?
Se2 C23 1.774(5) . ?
Fe3 N2 2.171(4) . ?
Fe3 N3 2.294(4) . ?
Fe3 N4 2.208(4) . ?
Fe3 N5 2.204(4) . ?
Fe3 N6 2.065(4) . ?
Fe3 N7 2.091(4) . ?
O1 C7 1.373(5) . ?
O1 C8 1.349(5) . ?
N1 N2 1.395(5) . ?
N1 C7 1.299(6) . ?
N2 C8 1.282(6) . ?
N3 C9 1.494(6) . ?
N3 C10 1.464(6) . ?
N3 C11 1.471(6) . ?
N4 C12 1.349(6) . ?
N4 C16 1.350(6) . ?
N5 C17 1.340(6) . ?
N5 C21 1.336(6) . ?
N6 C22 1.157(6) . ?
N7 C23 1.162(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(8) . ?
C1 C6 1.408(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(8) . ?
C6 C7 1.459(7) . ?
C8 C9 1.497(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C12 1.505(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C17 1.512(7) . ?
C12 C13 1.386(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.357(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.358(7) . ?
C21 H21 0.9500 . ?
N9 C26 1.07(3) . ?
C26 C27 1.62(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N10 C28 1.17(2) . ?
C28 C29 1.38(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N11 C30 1.24(4) . ?
C30 C31 1.42(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N8 C24 1.126(9) . ?
C24 C25 1.439(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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 Fe3 N3 77.68(13) . . ?
N2 Fe3 N4 87.01(14) . . ?
N2 Fe3 N5 82.99(15) . . ?
N4 Fe3 N3 74.54(13) . . ?
N5 Fe3 N3 74.31(13) . . ?
N5 Fe3 N4 148.64(14) . . ?
N6 Fe3 N2 95.11(16) . . ?
N6 Fe3 N3 172.58(16) . . ?
N6 Fe3 N4 103.63(16) . . ?
N6 Fe3 N5 106.81(16) . . ?
N6 Fe3 N7 95.04(17) . . ?
N7 Fe3 N2 169.17(15) . . ?
N7 Fe3 N3 92.28(15) . . ?
N7 Fe3 N4 94.27(15) . . ?
N7 Fe3 N5 90.45(15) . . ?
C8 O1 C7 102.6(3) . . ?
C7 N1 N2 105.4(4) . . ?
N1 N2 Fe3 138.1(3) . . ?
C8 N2 Fe3 114.1(3) . . ?
C8 N2 N1 107.4(4) . . ?
C9 N3 Fe3 111.3(2) . . ?
C10 N3 Fe3 106.2(3) . . ?
C10 N3 C9 111.9(4) . . ?
C10 N3 C11 111.2(3) . . ?
C11 N3 Fe3 104.4(3) . . ?
C11 N3 C9 111.5(3) . . ?
C12 N4 Fe3 115.9(3) . . ?
C12 N4 C16 118.2(4) . . ?
C16 N4 Fe3 125.9(3) . . ?
C17 N5 Fe3 116.3(3) . . ?
C21 N5 Fe3 125.9(3) . . ?
C21 N5 C17 117.8(4) . . ?
C22 N6 Fe3 176.0(4) . . ?
C23 N7 Fe3 164.7(4) . . ?
C2 C1 H1 120.5 . . ?
C2 C1 C6 119.0(6) . . ?
C6 C1 H1 120.5 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(6) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(5) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C7 117.8(5) . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 C7 121.5(5) . . ?
O1 C7 C6 119.3(4) . . ?
N1 C7 O1 112.1(4) . . ?
N1 C7 C6 128.6(4) . . ?
O1 C8 C9 121.0(4) . . ?
N2 C8 O1 112.5(4) . . ?
N2 C8 C9 126.5(4) . . ?
N3 C9 C8 110.2(4) . . ?
N3 C9 H9A 109.6 . . ?
N3 C9 H9B 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N3 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
N3 C10 C12 111.1(3) . . ?
H10A C10 H10B 108.0 . . ?
C12 C10 H10A 109.4 . . ?
C12 C10 H10B 109.4 . . ?
N3 C11 H11A 109.4 . . ?
N3 C11 H11B 109.4 . . ?
N3 C11 C17 111.0(4) . . ?
H11A C11 H11B 108.0 . . ?
C17 C11 H11A 109.4 . . ?
C17 C11 H11B 109.4 . . ?
N4 C12 C10 116.2(4) . . ?
N4 C12 C13 121.8(4) . . ?
C13 C12 C10 122.0(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.4(5) . . ?
C15 C14 H14 120.8 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.2 . . ?
N4 C16 C15 122.4(4) . . ?
N4 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
N5 C17 C11 115.0(4) . . ?
N5 C17 C18 122.7(4) . . ?
C18 C17 C11 122.3(4) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(5) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(5) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 121.1 . . ?
C21 C20 C19 117.8(5) . . ?
C21 C20 H20 121.1 . . ?
N5 C21 C20 123.4(5) . . ?
N5 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
N6 C22 Se1 179.2(5) . . ?
N7 C23 Se2 178.9(5) . . ?
N9 C26 C27 169(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N10 C28 C29 173(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N11 C30 C31 173(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N8 C24 C25 176.9(9) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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
Fe3 N2 C8 O1 -174.1(3) . . . . ?
Fe3 N2 C8 C9 5.2(6) . . . . ?
Fe3 N3 C9 C8 2.1(4) . . . . ?
Fe3 N3 C10 C12 43.1(4) . . . . ?
Fe3 N3 C11 C17 -46.4(4) . . . . ?
Fe3 N4 C12 C10 2.4(5) . . . . ?
Fe3 N4 C12 C13 -179.7(3) . . . . ?
Fe3 N4 C16 C15 179.6(3) . . . . ?
Fe3 N5 C17 C11 -1.2(5) . . . . ?
Fe3 N5 C17 C18 178.6(4) . . . . ?
Fe3 N5 C21 C20 -178.2(4) . . . . ?
O1 C8 C9 N3 174.2(4) . . . . ?
N1 N2 C8 O1 -0.3(5) . . . . ?
N1 N2 C8 C9 179.0(4) . . . . ?
N2 N1 C7 O1 0.7(5) . . . . ?
N2 N1 C7 C6 178.1(5) . . . . ?
N2 C8 C9 N3 -5.0(7) . . . . ?
N3 C10 C12 N4 -32.2(6) . . . . ?
N3 C10 C12 C13 149.8(4) . . . . ?
N3 C11 C17 N5 34.1(6) . . . . ?
N3 C11 C17 C18 -145.8(5) . . . . ?
N4 C12 C13 C14 0.5(7) . . . . ?
N5 C17 C18 C19 0.6(8) . . . . ?
C1 C2 C3 C4 0.1(9) . . . . ?
C1 C6 C7 O1 178.8(4) . . . . ?
C1 C6 C7 N1 1.5(8) . . . . ?
C2 C1 C6 C5 1.4(8) . . . . ?
C2 C1 C6 C7 -178.1(5) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C3 C4 C5 C6 1.3(8) . . . . ?
C4 C5 C6 C1 -1.8(8) . . . . ?
C4 C5 C6 C7 177.7(5) . . . . ?
C5 C6 C7 O1 -0.7(7) . . . . ?
C5 C6 C7 N1 -178.0(5) . . . . ?
C6 C1 C2 C3 -0.5(8) . . . . ?
C7 O1 C8 N2 0.7(5) . . . . ?
C7 O1 C8 C9 -178.7(4) . . . . ?
C7 N1 N2 Fe3 171.3(4) . . . . ?
C7 N1 N2 C8 -0.2(5) . . . . ?
C8 O1 C7 N1 -0.8(5) . . . . ?
C8 O1 C7 C6 -178.5(4) . . . . ?
C9 N3 C10 C12 -78.6(4) . . . . ?
C9 N3 C11 C17 73.9(5) . . . . ?
C10 N3 C9 C8 120.7(4) . . . . ?
C10 N3 C11 C17 -160.5(4) . . . . ?
C10 C12 C13 C14 178.3(5) . . . . ?
C11 N3 C9 C8 -114.0(4) . . . . ?
C11 N3 C10 C12 156.0(4) . . . . ?
C11 C17 C18 C19 -179.5(5) . . . . ?
C12 N4 C16 C15 1.3(7) . . . . ?
C12 C13 C14 C15 0.1(7) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C15 C16 N4 -0.7(7) . . . . ?
C16 N4 C12 C10 -179.1(4) . . . . ?
C16 N4 C12 C13 -1.2(7) . . . . ?
C17 N5 C21 C20 -1.2(8) . . . . ?
C17 C18 C19 C20 -2.8(10) . . . . ?
C18 C19 C20 C21 2.9(10) . . . . ?
C19 C20 C21 N5 -0.9(9) . . . . ?
C21 N5 C17 C11 -178.5(4) . . . . ?
C21 N5 C17 C18 1.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_je-259-4
_database_code_depnum_ccdc_archive 'CCDC 2348664'
loop_
_audit_author_name
_audit_author_address
'Luca Carrella'
;Department of Chemistry, Johannes Gutenberg University of Mainz
Germany
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C23 H19 Fe N7 O S2, 1.333(C2 H3 N), C1.167 H1 N0.667'
_chemical_formula_sum            'C28 H26.50 Fe N9.50 O S2'
_chemical_formula_weight         632.06
_chemical_melting_point          ?
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   30.6059(10)
_cell_length_b                   11.7584(5)
_cell_length_c                   17.6574(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.110(3)
_cell_angle_gamma                90
_cell_volume                     6134.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    37934
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.88
_cell_measurement_theta_min      1.86
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.2527
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56051
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.969
_diffrn_reflns_theta_min         1.864
_diffrn_ambient_temperature      173
_diffrn_detector                 Pilatus100K
_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 0.919
_diffrn_measurement_details      
;
 3079 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_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  180
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_d_resolution_high        0.691
_reflns_d_resolution_low         10.925
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              43
_reflns_limit_h_min              -38
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                6971
_reflns_number_total             8963
_reflns_special_details          'Friedel pairs merged'
_reflns_threshold_expression     'I > 2σ(I)'
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         8963
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.006
_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)+(0.0533P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0848
_refine_special_details          ?
_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 C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(N11) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: N9(0.5) C26(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) N10(0.5)
 C28(0.5) C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5) N11(0.5) C30(0.5) C31(0.5)
 H31A(0.5) H31B(0.5) H31C(0.5)
4.a Riding coordinates:
 C29(H29A,H29B,H29C)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21)
4.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C31(H31A,H31B,H31C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.31332(2) 0.43992(2) 0.25356(2) 0.02178(5) Uani 1 1 d . . . . .
S1 S 0.33526(2) 0.76829(3) 0.10127(2) 0.03367(8) Uani 1 1 d . . . . .
S2 S 0.16149(2) 0.43669(4) 0.08673(3) 0.06056(14) Uani 1 1 d . . . . .
O1 O 0.43582(3) 0.34069(7) 0.41122(5) 0.02815(18) Uani 1 1 d . . . . .
N1 N 0.42463(3) 0.48577(9) 0.32772(6) 0.0286(2) Uani 1 1 d . . . . .
N2 N 0.38323(3) 0.43218(8) 0.32498(6) 0.0257(2) Uani 1 1 d . . . . .
N3 N 0.31220(3) 0.28758(8) 0.33504(6) 0.02284(19) Uani 1 1 d . . . . .
N4 N 0.33452(3) 0.29028(9) 0.19622(6) 0.0263(2) Uani 1 1 d . . . . .
N5 N 0.29681(3) 0.51146(8) 0.35894(6) 0.02350(19) Uani 1 1 d . . . . .
N6 N 0.32275(4) 0.58223(10) 0.19186(7) 0.0351(2) Uani 1 1 d . . . . .
N7 N 0.24563(4) 0.41224(10) 0.19288(7) 0.0329(2) Uani 1 1 d . . . . .
C1 C 0.52102(5) 0.54190(13) 0.37332(10) 0.0401(3) Uani 1 1 d . . . . .
H1 H 0.501947 0.587106 0.333560 0.048 Uiso 1 1 calc R U . . .
C2 C 0.56701(5) 0.56643(14) 0.39943(11) 0.0463(4) Uani 1 1 d . . . . .
H2 H 0.579468 0.628306 0.377452 0.056 Uiso 1 1 calc R U . . .
C3 C 0.59451(5) 0.50019(14) 0.45760(10) 0.0461(4) Uani 1 1 d . . . . .
H3 H 0.625786 0.517752 0.476062 0.055 Uiso 1 1 calc R U . . .
C4 C 0.57687(5) 0.40881(15) 0.48901(9) 0.0436(4) Uani 1 1 d . . . . .
H4 H 0.596114 0.363362 0.528396 0.052 Uiso 1 1 calc R U . . .
C5 C 0.53088(4) 0.38311(12) 0.46305(8) 0.0359(3) Uani 1 1 d . . . . .
H5 H 0.518737 0.320042 0.484355 0.043 Uiso 1 1 calc R U . . .
C6 C 0.50302(4) 0.45045(11) 0.40586(8) 0.0306(3) Uani 1 1 d . . . . .
C7 C 0.45442(4) 0.42920(10) 0.37927(8) 0.0278(2) Uani 1 1 d . . . . .
C8 C 0.39138(4) 0.34902(10) 0.37390(7) 0.0245(2) Uani 1 1 d . . . . .
C9 C 0.35751(4) 0.26630(10) 0.38924(7) 0.0260(2) Uani 1 1 d . . . . .
H9A H 0.367281 0.187746 0.381833 0.031 Uiso 1 1 calc R U . . .
H9B H 0.355734 0.274045 0.444189 0.031 Uiso 1 1 calc R U . . .
C10 C 0.29724(4) 0.19074(10) 0.28113(7) 0.0288(2) Uani 1 1 d . . . . .
H10A H 0.264391 0.197399 0.256153 0.035 Uiso 1 1 calc R U . . .
H10B H 0.302486 0.118714 0.311169 0.035 Uiso 1 1 calc R U . . .
C11 C 0.27785(4) 0.31530(10) 0.37742(7) 0.0272(2) Uani 1 1 d . . . . .
H11A H 0.281597 0.264114 0.423182 0.033 Uiso 1 1 calc R U . . .
H11B H 0.247240 0.302861 0.342359 0.033 Uiso 1 1 calc R U . . .
C12 C 0.32268(4) 0.18846(10) 0.21872(7) 0.0268(2) Uani 1 1 d . . . . .
C13 C 0.33250(5) 0.08774(12) 0.18644(8) 0.0376(3) Uani 1 1 d . . . . .
H13 H 0.323490 0.016810 0.203263 0.045 Uiso 1 1 calc R U . . .
C14 C 0.35578(6) 0.09257(13) 0.12899(9) 0.0465(4) Uani 1 1 d . . . . .
H14 H 0.362253 0.024847 0.104656 0.056 Uiso 1 1 calc R U . . .
C15 C 0.36945(6) 0.19642(13) 0.10750(9) 0.0427(3) Uani 1 1 d . . . . .
H15 H 0.386324 0.201267 0.069441 0.051 Uiso 1 1 calc R U . . .
C16 C 0.35826(5) 0.29301(12) 0.14204(7) 0.0335(3) Uani 1 1 d . . . . .
H16 H 0.367683 0.364625 0.127026 0.040 Uiso 1 1 calc R U . . .
C17 C 0.28229(4) 0.43686(10) 0.40487(7) 0.0244(2) Uani 1 1 d . . . . .
C18 C 0.27063(4) 0.47008(11) 0.47271(7) 0.0297(3) Uani 1 1 d . . . . .
H18 H 0.260295 0.415645 0.503837 0.036 Uiso 1 1 calc R U . . .
C19 C 0.27432(5) 0.58363(12) 0.49412(8) 0.0329(3) Uani 1 1 d . . . . .
H19 H 0.266338 0.608431 0.539949 0.040 Uiso 1 1 calc R U . . .
C20 C 0.28988(4) 0.66076(11) 0.44752(7) 0.0317(3) Uani 1 1 d . . . . .
H20 H 0.293014 0.739029 0.461193 0.038 Uiso 1 1 calc R U . . .
C21 C 0.30071(4) 0.62144(10) 0.38082(7) 0.0263(2) Uani 1 1 d . . . . .
H21 H 0.311367 0.674351 0.349094 0.032 Uiso 1 1 calc R U . . .
C22 C 0.32832(4) 0.65950(10) 0.15427(7) 0.0267(2) Uani 1 1 d . . . . .
C23 C 0.21080(4) 0.42211(11) 0.14846(8) 0.0295(3) Uani 1 1 d . . . . .
N9 N 0.48117(16) -0.2077(5) 0.2431(3) 0.1021(15) Uani 0.5 1 d . . P A -1
C26 C 0.45169(17) -0.1993(4) 0.2706(3) 0.0698(11) Uani 0.5 1 d . . P A -1
C27 C 0.4172(4) -0.1968(7) 0.3087(6) 0.0738(19) Uani 0.5 1 d . . P A -1
H27A H 0.399197 -0.266484 0.296707 0.111 Uiso 0.5 1 calc R U P A -1
H27B H 0.397817 -0.130655 0.290837 0.111 Uiso 0.5 1 calc R U P A -1
H27C H 0.430460 -0.191531 0.365478 0.111 Uiso 0.5 1 calc R U P A -1
N10 N 0.4395(3) 0.1256(6) 0.3178(4) 0.100(2) Uani 0.5 1 d . . P B -1
C28 C 0.46449(18) 0.1624(5) 0.2866(3) 0.0799(14) Uani 0.5 1 d . . P B -1
C29 C 0.4922(5) 0.2190(6) 0.2467(11) 0.121(4) Uani 0.5 1 d . . P B -1
H29A H 0.481469 0.215820 0.190537 0.182 Uiso 0.5 1 d R U P B -1
H29B H 0.496159 0.296940 0.263197 0.182 Uiso 0.5 1 d R U P B -1
H29C H 0.520559 0.179740 0.263197 0.182 Uiso 0.5 1 d R U P B -1
N11 N 0.5677(3) 0.0617(8) 0.1717(5) 0.112(3) Uani 0.5 1 d . U P C -1
C30 C 0.57361(19) -0.0359(7) 0.1782(3) 0.0881(16) Uani 0.5 1 d . U P C -1
C31 C 0.5818(4) -0.1473(8) 0.1915(8) 0.115(4) Uani 0.5 1 d . U P C -1
H31A H 0.563456 -0.176134 0.225189 0.173 Uiso 0.5 1 calc R U P C -1
H31B H 0.613955 -0.158569 0.217407 0.173 Uiso 0.5 1 calc R U P C -1
H31C H 0.574019 -0.188358 0.141443 0.173 Uiso 0.5 1 calc R U P C -1
N8 N 0.54656(6) 0.10238(16) 0.48257(13) 0.0787(5) Uani 1 1 d . . . . .
C24 C 0.54762(5) 0.00981(16) 0.46735(11) 0.0516(4) Uani 1 1 d . . . . .
C25 C 0.55000(8) -0.1111(2) 0.45174(16) 0.0790(6) Uani 1 1 d . . . . .
H25A H 0.530731 -0.128267 0.399333 0.118 Uiso 1 1 calc R U . . .
H25B H 0.539517 -0.154483 0.491014 0.118 Uiso 1 1 calc R U . . .
H25C H 0.581352 -0.131981 0.454339 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.1841(10) . ?
Fe1 N3 2.3033(10) . ?
Fe1 N4 2.2101(10) . ?
Fe1 N5 2.2171(10) . ?
Fe1 N6 2.0578(11) . ?
Fe1 N7 2.0949(11) . ?
S1 C22 1.6313(12) . ?
S2 C23 1.6239(13) . ?
O1 C7 1.3760(15) . ?
O1 C8 1.3515(13) . ?
N1 N2 1.4046(14) . ?
N1 C7 1.2921(16) . ?
N2 C8 1.2854(15) . ?
N3 C9 1.4865(15) . ?
N3 C10 1.4782(15) . ?
N3 C11 1.4770(15) . ?
N4 C12 1.3406(16) . ?
N4 C16 1.3440(16) . ?
N5 C17 1.3462(15) . ?
N5 C21 1.3460(16) . ?
N6 C22 1.1636(16) . ?
N7 C23 1.1529(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(2) . ?
C1 C6 1.398(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.3951(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.3874(19) . ?
C6 C7 1.4599(17) . ?
C8 C9 1.4967(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C12 1.5063(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C17 1.5041(17) . ?
C12 C13 1.3809(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.3921(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.3842(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.3895(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.3836(17) . ?
C21 H21 0.9500 . ?
N9 C26 1.135(6) . ?
C26 C27 1.391(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N10 C28 1.139(8) . ?
C28 C29 1.403(16) . ?
C29 H29A 0.9599 . ?
C29 H29B 0.9598 . ?
C29 H29C 0.9598 . ?
N11 C30 1.163(9) . ?
C30 C31 1.342(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N8 C24 1.124(3) . ?
C24 C25 1.453(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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 77.22(3) . . ?
N2 Fe1 N4 82.59(4) . . ?
N2 Fe1 N5 86.24(4) . . ?
N4 Fe1 N3 73.79(4) . . ?
N4 Fe1 N5 147.66(4) . . ?
N5 Fe1 N3 74.16(3) . . ?
N6 Fe1 N2 95.05(4) . . ?
N6 Fe1 N3 171.92(4) . . ?
N6 Fe1 N4 107.84(5) . . ?
N6 Fe1 N5 103.29(4) . . ?
N6 Fe1 N7 96.43(5) . . ?
N7 Fe1 N2 168.02(4) . . ?
N7 Fe1 N3 91.43(4) . . ?
N7 Fe1 N4 90.64(4) . . ?
N7 Fe1 N5 94.41(4) . . ?
C8 O1 C7 102.51(9) . . ?
C7 N1 N2 104.95(10) . . ?
N1 N2 Fe1 137.76(8) . . ?
C8 N2 Fe1 114.14(8) . . ?
C8 N2 N1 107.63(10) . . ?
C9 N3 Fe1 111.71(7) . . ?
C10 N3 Fe1 104.44(7) . . ?
C10 N3 C9 111.43(9) . . ?
C11 N3 Fe1 105.86(7) . . ?
C11 N3 C9 112.25(9) . . ?
C11 N3 C10 110.75(9) . . ?
C12 N4 Fe1 116.17(8) . . ?
C12 N4 C16 118.05(11) . . ?
C16 N4 Fe1 125.78(9) . . ?
C17 N5 Fe1 116.20(8) . . ?
C21 N5 Fe1 125.65(8) . . ?
C21 N5 C17 118.14(10) . . ?
C22 N6 Fe1 176.92(12) . . ?
C23 N7 Fe1 161.46(11) . . ?
C2 C1 H1 120.1 . . ?
C2 C1 C6 119.72(15) . . ?
C6 C1 H1 120.1 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.70(15) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.61(13) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.18(15) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.44(14) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C7 118.49(12) . . ?
C5 C6 C1 120.33(12) . . ?
C5 C6 C7 121.17(12) . . ?
O1 C7 C6 119.57(11) . . ?
N1 C7 O1 112.76(10) . . ?
N1 C7 C6 127.67(12) . . ?
O1 C8 C9 121.40(10) . . ?
N2 C8 O1 112.15(10) . . ?
N2 C8 C9 126.43(10) . . ?
N3 C9 C8 110.36(9) . . ?
N3 C9 H9A 109.6 . . ?
N3 C9 H9B 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 C12 110.63(10) . . ?
H10A C10 H10B 108.1 . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 C17 110.89(9) . . ?
H11A C11 H11B 108.0 . . ?
C17 C11 H11A 109.5 . . ?
C17 C11 H11B 109.5 . . ?
N4 C12 C10 115.60(10) . . ?
N4 C12 C13 122.61(12) . . ?
C13 C12 C10 121.79(12) . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.43(14) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.35(13) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.83(14) . . ?
C16 C15 H15 120.6 . . ?
N4 C16 C15 122.67(13) . . ?
N4 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
N5 C17 C11 116.19(10) . . ?
N5 C17 C18 122.31(11) . . ?
C18 C17 C11 121.47(11) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.00(12) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 118.94(12) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.76(12) . . ?
C21 C20 H20 120.6 . . ?
N5 C21 C20 122.84(11) . . ?
N5 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
N6 C22 S1 179.07(12) . . ?
N7 C23 S2 179.30(13) . . ?
N9 C26 C27 174.9(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N10 C28 C29 173.5(8) . . ?
C28 C29 H29A 114.3 . . ?
C28 C29 H29B 110.2 . . ?
C28 C29 H29C 103.7 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N11 C30 C31 175.7(9) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N8 C24 C25 177.2(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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 C8 O1 173.83(7) . . . . ?
Fe1 N2 C8 C9 -4.76(16) . . . . ?
Fe1 N3 C9 C8 -1.32(12) . . . . ?
Fe1 N3 C10 C12 46.34(11) . . . . ?
Fe1 N3 C11 C17 -43.68(10) . . . . ?
Fe1 N4 C12 C10 -1.02(13) . . . . ?
Fe1 N4 C12 C13 178.17(10) . . . . ?
Fe1 N4 C16 C15 -178.53(11) . . . . ?
Fe1 N5 C17 C11 -1.75(13) . . . . ?
Fe1 N5 C17 C18 -179.82(9) . . . . ?
Fe1 N5 C21 C20 -179.91(9) . . . . ?
O1 C8 C9 N3 -174.28(10) . . . . ?
N1 N2 C8 O1 0.24(14) . . . . ?
N1 N2 C8 C9 -178.36(11) . . . . ?
N2 N1 C7 O1 0.24(14) . . . . ?
N2 N1 C7 C6 -178.86(12) . . . . ?
N2 C8 C9 N3 4.19(17) . . . . ?
N3 C10 C12 N4 -32.54(15) . . . . ?
N3 C10 C12 C13 148.26(12) . . . . ?
N3 C11 C17 N5 32.25(14) . . . . ?
N3 C11 C17 C18 -149.67(11) . . . . ?
N4 C12 C13 C14 0.5(2) . . . . ?
N5 C17 C18 C19 -0.41(18) . . . . ?
C1 C2 C3 C4 1.1(2) . . . . ?
C1 C6 C7 O1 -179.09(12) . . . . ?
C1 C6 C7 N1 0.0(2) . . . . ?
C2 C1 C6 C5 -1.0(2) . . . . ?
C2 C1 C6 C7 177.90(13) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 C1 1.3(2) . . . . ?
C4 C5 C6 C7 -177.58(13) . . . . ?
C5 C6 C7 O1 -0.18(19) . . . . ?
C5 C6 C7 N1 178.87(13) . . . . ?
C6 C1 C2 C3 -0.2(2) . . . . ?
C7 O1 C8 N2 -0.09(13) . . . . ?
C7 O1 C8 C9 178.58(11) . . . . ?
C7 N1 N2 Fe1 -171.58(10) . . . . ?
C7 N1 N2 C8 -0.29(13) . . . . ?
C8 O1 C7 N1 -0.11(14) . . . . ?
C8 O1 C7 C6 179.08(11) . . . . ?
C9 N3 C10 C12 -74.41(12) . . . . ?
C9 N3 C11 C17 78.44(12) . . . . ?
C10 N3 C9 C8 115.07(11) . . . . ?
C10 N3 C11 C17 -156.31(10) . . . . ?
C10 C12 C13 C14 179.62(13) . . . . ?
C11 N3 C9 C8 -120.05(11) . . . . ?
C11 N3 C10 C12 159.88(10) . . . . ?
C11 C17 C18 C19 -178.37(11) . . . . ?
C12 N4 C16 C15 2.11(19) . . . . ?
C12 C13 C14 C15 1.8(2) . . . . ?
C13 C14 C15 C16 -2.1(2) . . . . ?
C14 C15 C16 N4 0.1(2) . . . . ?
C16 N4 C12 C10 178.40(11) . . . . ?
C16 N4 C12 C13 -2.41(18) . . . . ?
C17 N5 C21 C20 -0.92(17) . . . . ?
C17 C18 C19 C20 -0.48(19) . . . . ?
C18 C19 C20 C21 0.65(19) . . . . ?
C19 C20 C21 N5 0.06(19) . . . . ?
C21 N5 C17 C11 179.17(10) . . . . ?
C21 N5 C17 C18 1.10(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
