# 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 
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data_rajnak_tlcr39_lt
_database_code_depnum_ccdc_archive 'CCDC 2252250'
loop_
_audit_author_name
_audit_author_address
'Erika Samolova'
;Czech Academy of Science, UC San Diego
Czech Republic
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-30
_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         'C24 H29 Fe N4 O4 Se'
_chemical_formula_sum            'C24 H29 Fe N4 O4 Se'
_chemical_formula_weight         572.32
_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/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                   14.8710(4)
_cell_length_b                   13.4451(4)
_cell_length_c                   24.1768(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.5220(10)
_cell_angle_gamma                90
_cell_volume                     4824.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9417
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.139
_cell_measurement_theta_min      2.707
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.696
_exptl_absorpt_coefficient_mu    2.173
_exptl_absorpt_correction_T_max  0.6467
_exptl_absorpt_correction_T_min  0.5379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1132 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.8318.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            118160
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.150
_diffrn_reflns_theta_min         2.597
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9623
_reflns_number_total             10648
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.875
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         10648
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.028
_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)+(0.0381P)²+4.2013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0725
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-C40 \\sim O8A-C40 \\sim O4A-C16 \\sim O4-C16
 with sigma of 0.002
 O4-C22 \\sim O4A-C22A \\sim O8A-C46A \\sim O8-C46
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C23) = Uanis(C23A)
Uanis(C47A) = Uanis(C47)
Uanis(C46) = Uanis(C46A)
Uanis(O8) = Uanis(O8A)
Uanis(O4) = Uanis(O4A)
4. Others
 Sof(O4A)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=1-FVAR(1)
 Sof(O4)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 FVAR(1)
 Sof(O8A)=Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=1-FVAR(2)
 Sof(O8)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 FVAR(2)
5.a Ternary CH refined with riding coordinates:
 N2(H2), N6(H6)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C20(H20A,H20B), C22(H22A,H22B), C22A(H22C,H22D), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C44(H44A,H44B),
 C46(H46A,H46B), C46A(H46C,H46D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C13(H13), C17(H17), C18(H18), C19(H19),
 C27(H27), C28(H28), C29(H29), C31(H31), C37(H37), C41(H41), C42(H42), C43(H43)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C23A(H23D,H23E,H23F), C45(H45A,H45B,
 H45C), C47(H47A,H47B,H47C), C47A(H47D,H47E,H47F)
;
_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 0.68658(2) 0.60243(2) 0.83133(2) 0.02438(6) Uani 1 1 d . . . . .
Fe1 Fe 0.49518(2) 0.75652(2) 0.68313(2) 0.01290(6) Uani 1 1 d . . . . .
O2 O 0.42089(8) 0.79753(9) 0.62232(5) 0.0159(2) Uani 1 1 d . . . . .
O3 O 0.48943(8) 0.62438(9) 0.65936(5) 0.0177(2) Uani 1 1 d . . . . .
N1 N 0.38896(10) 0.73112(11) 0.72504(6) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.50308(10) 0.89738(11) 0.71035(6) 0.0168(3) Uani 1 1 d . . . . .
H2 H 0.456302 0.935916 0.687921 0.020 Uiso 1 1 calc R U . . .
N3 N 0.59495(10) 0.79161(11) 0.64008(6) 0.0155(3) Uani 1 1 d . . . . .
N4 N 0.57759(10) 0.71324(12) 0.74631(6) 0.0183(3) Uani 1 1 d . . . . .
C1 C 0.34750(11) 0.74670(12) 0.60601(7) 0.0149(3) Uani 1 1 d . . . . .
C2 C 0.31829(12) 0.74857(13) 0.54865(7) 0.0166(3) Uani 1 1 d . . . . .
C3 C 0.23853(12) 0.70224(14) 0.53050(8) 0.0203(4) Uani 1 1 d . . . . .
H3 H 0.219251 0.705091 0.492340 0.024 Uiso 1 1 calc R U . . .
C4 C 0.18575(12) 0.65122(14) 0.56743(8) 0.0209(4) Uani 1 1 d . . . . .
H4 H 0.131334 0.619805 0.554296 0.025 Uiso 1 1 calc R U . . .
C5 C 0.21324(12) 0.64696(13) 0.62269(8) 0.0193(4) Uani 1 1 d . . . . .
H5 H 0.177576 0.612515 0.647757 0.023 Uiso 1 1 calc R U . . .
C6 C 0.29420(11) 0.69345(13) 0.64253(7) 0.0163(3) Uani 1 1 d . . . . .
C7 C 0.31406(12) 0.69981(13) 0.70143(7) 0.0168(3) Uani 1 1 d . . . . .
H7 H 0.268420 0.679340 0.724793 0.020 Uiso 1 1 calc R U . . .
C8 C 0.38995(12) 0.76061(15) 0.78365(7) 0.0202(4) Uani 1 1 d . . . . .
H8A H 0.441607 0.729120 0.804690 0.024 Uiso 1 1 calc R U . . .
H8B H 0.333791 0.738438 0.799854 0.024 Uiso 1 1 calc R U . . .
C9 C 0.39793(13) 0.87404(15) 0.78730(8) 0.0227(4) Uani 1 1 d . . . . .
H9A H 0.348209 0.903945 0.763783 0.027 Uiso 1 1 calc R U . . .
H9B H 0.390005 0.894571 0.826023 0.027 Uiso 1 1 calc R U . . .
C10 C 0.48693(13) 0.91601(14) 0.76956(7) 0.0203(4) Uani 1 1 d . . . . .
H10A H 0.487841 0.988650 0.776264 0.024 Uiso 1 1 calc R U . . .
H10B H 0.536832 0.886188 0.792967 0.024 Uiso 1 1 calc R U . . .
C11 C 0.59224(12) 0.93853(14) 0.69676(8) 0.0208(4) Uani 1 1 d . . . . .
H11A H 0.639414 0.917698 0.725071 0.025 Uiso 1 1 calc R U . . .
H11B H 0.589963 1.012108 0.696051 0.025 Uiso 1 1 calc R U . . .
C12 C 0.61349(13) 0.89894(14) 0.64040(8) 0.0213(4) Uani 1 1 d . . . . .
H12A H 0.575524 0.932511 0.610950 0.026 Uiso 1 1 calc R U . . .
H12B H 0.677536 0.911245 0.633655 0.026 Uiso 1 1 calc R U . . .
C13 C 0.63505(12) 0.73337(15) 0.60706(7) 0.0192(4) Uani 1 1 d . . . . .
H13 H 0.685260 0.759081 0.589225 0.023 Uiso 1 1 calc R U . . .
C14 C 0.60892(12) 0.63217(15) 0.59543(7) 0.0201(4) Uani 1 1 d . . . . .
C15 C 0.53602(12) 0.58564(13) 0.62040(7) 0.0184(3) Uani 1 1 d . . . . .
C16 C 0.50890(14) 0.48855(15) 0.60186(8) 0.0271(4) Uani 1 1 d D . . . .
C17 C 0.55304(18) 0.44129(16) 0.56072(9) 0.0348(5) Uani 1 1 d . . . . .
H17 H 0.533651 0.377334 0.548275 0.042 Uiso 1 1 calc R U . . .
C18 C 0.62624(16) 0.48700(17) 0.53718(9) 0.0354(5) Uani 1 1 d . . . . .
H18 H 0.656827 0.453384 0.509322 0.042 Uiso 1 1 calc R U . . .
C19 C 0.65410(14) 0.58030(17) 0.55419(8) 0.0282(4) Uani 1 1 d . . . . .
H19 H 0.704121 0.610339 0.538138 0.034 Uiso 1 1 calc R U . . .
C24 C 0.61941(12) 0.67019(13) 0.77919(7) 0.0167(3) Uani 1 1 d . . . . .
O1 O 0.37519(9) 0.79695(10) 0.51523(5) 0.0211(3) Uani 1 1 d . . . . .
C20 C 0.34816(14) 0.80247(15) 0.45743(8) 0.0244(4) Uani 1 1 d . . . . .
H20A H 0.293169 0.843580 0.451597 0.029 Uiso 1 1 calc R U . . .
H20B H 0.335283 0.735139 0.442377 0.029 Uiso 1 1 calc R U . . .
C21 C 0.42548(16) 0.84919(17) 0.42896(9) 0.0309(5) Uani 1 1 d . . . . .
H21A H 0.408697 0.856874 0.389354 0.046 Uiso 1 1 calc R U . . .
H21B H 0.478727 0.806378 0.433767 0.046 Uiso 1 1 calc R U . . .
H21C H 0.439124 0.914577 0.445301 0.046 Uiso 1 1 calc R U . . .
O4 O 0.43303(15) 0.45582(15) 0.62719(8) 0.0296(6) Uani 0.784(4) 1 d D . P A 1
C22 C 0.38376(18) 0.37000(18) 0.60612(10) 0.0264(6) Uani 0.784(4) 1 d D . P A 1
H22A H 0.419729 0.308841 0.613162 0.032 Uiso 0.784(4) 1 calc R U P A 1
H22B H 0.370240 0.376478 0.565675 0.032 Uiso 0.784(4) 1 calc R U P A 1
C23 C 0.29817(19) 0.3649(2) 0.63552(12) 0.0248(6) Uani 0.784(4) 1 d . . P A 1
H23A H 0.312336 0.353455 0.675139 0.037 Uiso 0.784(4) 1 calc R U P A 1
H23B H 0.260909 0.310091 0.620252 0.037 Uiso 0.784(4) 1 calc R U P A 1
H23C H 0.265243 0.427651 0.630429 0.037 Uiso 0.784(4) 1 calc R U P A 1
O4A O 0.4571(4) 0.4206(5) 0.6284(3) 0.0296(6) Uani 0.216(4) 1 d D . P A 2
C22A C 0.3703(5) 0.4447(6) 0.6019(3) 0.0165(19) Uani 0.216(4) 1 d D . P A 2
H22C H 0.360329 0.410277 0.565852 0.020 Uiso 0.216(4) 1 calc R U P A 2
H22D H 0.363180 0.517273 0.596322 0.020 Uiso 0.216(4) 1 calc R U P A 2
C23A C 0.3069(8) 0.4053(9) 0.6447(5) 0.0248(6) Uani 0.216(4) 1 d . . P A 2
H23D H 0.320601 0.335176 0.652539 0.037 Uiso 0.216(4) 1 calc R U P A 2
H23E H 0.244334 0.411485 0.629953 0.037 Uiso 0.216(4) 1 calc R U P A 2
H23F H 0.315468 0.443994 0.678981 0.037 Uiso 0.216(4) 1 calc R U P A 2
Se2 Se 0.36102(2) 0.10280(2) 0.67949(2) 0.02153(5) Uani 1 1 d . . . . .
Fe2 Fe 0.52486(2) 0.27177(2) 0.84463(2) 0.01399(6) Uani 1 1 d . . . . .
O5 O 0.47643(8) -0.02256(9) 0.92707(5) 0.0187(3) Uani 1 1 d . . . . .
O6 O 0.52517(8) 0.14247(9) 0.87814(5) 0.0176(2) Uani 1 1 d . . . . .
O7 O 0.59779(8) 0.33488(10) 0.90446(5) 0.0191(3) Uani 1 1 d . . . . .
N5 N 0.64263(10) 0.23280(12) 0.80639(6) 0.0201(3) Uani 1 1 d . . . . .
N6 N 0.53848(11) 0.39902(12) 0.78784(6) 0.0200(3) Uani 1 1 d . . . . .
H6 H 0.570151 0.452679 0.810071 0.024 Uiso 1 1 calc R U . . .
N7 N 0.41693(10) 0.35267(11) 0.87335(6) 0.0156(3) Uani 1 1 d . . . . .
N8 N 0.44183(10) 0.21104(12) 0.77661(6) 0.0189(3) Uani 1 1 d . . . . .
C25 C 0.57709(11) 0.06426(13) 0.87310(7) 0.0165(3) Uani 1 1 d . . . . .
C26 C 0.55416(12) -0.02664(14) 0.89947(7) 0.0184(3) Uani 1 1 d . . . . .
C27 C 0.60769(14) -0.11084(14) 0.89629(8) 0.0232(4) Uani 1 1 d . . . . .
H27 H 0.591191 -0.170417 0.914202 0.028 Uiso 1 1 calc R U . . .
C28 C 0.68615(14) -0.10844(15) 0.86671(8) 0.0262(4) Uani 1 1 d . . . . .
H28 H 0.722988 -0.165939 0.864967 0.031 Uiso 1 1 calc R U . . .
C29 C 0.70906(13) -0.02318(16) 0.84055(8) 0.0259(4) Uani 1 1 d . . . . .
H29 H 0.762066 -0.022127 0.820532 0.031 Uiso 1 1 calc R U . . .
C30 C 0.65564(12) 0.06412(14) 0.84247(7) 0.0198(4) Uani 1 1 d . . . . .
C31 C 0.68396(12) 0.14927(15) 0.81114(8) 0.0227(4) Uani 1 1 d . . . . .
H31 H 0.737998 0.142580 0.792455 0.027 Uiso 1 1 calc R U . . .
C32 C 0.67942(13) 0.31269(17) 0.77290(9) 0.0283(4) Uani 1 1 d . . . . .
H32A H 0.717496 0.284244 0.744675 0.034 Uiso 1 1 calc R U . . .
H32B H 0.716838 0.358268 0.796821 0.034 Uiso 1 1 calc R U . . .
C33 C 0.60023(14) 0.36873(17) 0.74494(8) 0.0278(4) Uani 1 1 d . . . . .
H33A H 0.622101 0.428236 0.725737 0.033 Uiso 1 1 calc R U . . .
H33B H 0.567979 0.325548 0.717115 0.033 Uiso 1 1 calc R U . . .
C34 C 0.45593(13) 0.44533(14) 0.76077(8) 0.0231(4) Uani 1 1 d . . . . .
H34A H 0.427509 0.397204 0.734079 0.028 Uiso 1 1 calc R U . . .
H34B H 0.473946 0.504215 0.739489 0.028 Uiso 1 1 calc R U . . .
C35 C 0.38632(13) 0.47743(14) 0.80082(8) 0.0227(4) Uani 1 1 d . . . . .
H35A H 0.336450 0.511702 0.779543 0.027 Uiso 1 1 calc R U . . .
H35B H 0.414623 0.526200 0.827173 0.027 Uiso 1 1 calc R U . . .
C36 C 0.34677(12) 0.39277(13) 0.83391(8) 0.0189(4) Uani 1 1 d . . . . .
H36A H 0.295587 0.417799 0.854242 0.023 Uiso 1 1 calc R U . . .
H36B H 0.324166 0.339542 0.808396 0.023 Uiso 1 1 calc R U . . .
C37 C 0.41172(12) 0.37395(13) 0.92501(7) 0.0170(3) Uani 1 1 d . . . . .
H37 H 0.356234 0.400570 0.935738 0.020 Uiso 1 1 calc R U . . .
C38 C 0.48236(12) 0.36112(12) 0.96811(7) 0.0172(3) Uani 1 1 d . . . . .
C39 C 0.57344(12) 0.34807(13) 0.95524(7) 0.0169(3) Uani 1 1 d . . . . .
C40 C 0.64152(12) 0.35281(13) 0.99968(7) 0.0201(4) Uani 1 1 d D . . . .
C41 C 0.61792(14) 0.36651(14) 1.05359(8) 0.0230(4) Uani 1 1 d . . . . .
H41 H 0.663547 0.368772 1.082839 0.028 Uiso 1 1 calc R U . . .
C42 C 0.52727(15) 0.37711(14) 1.06554(8) 0.0241(4) Uani 1 1 d . . . . .
H42 H 0.511999 0.385077 1.102862 0.029 Uiso 1 1 calc R U . . .
C43 C 0.46042(14) 0.37605(13) 1.02373(8) 0.0213(4) Uani 1 1 d . . . . .
H43 H 0.399405 0.385341 1.032109 0.026 Uiso 1 1 calc R U . . .
C44 C 0.45202(14) -0.11106(14) 0.95600(8) 0.0234(4) Uani 1 1 d . . . . .
H44A H 0.500106 -0.128678 0.984448 0.028 Uiso 1 1 calc R U . . .
H44B H 0.444150 -0.167271 0.929692 0.028 Uiso 1 1 calc R U . . .
C45 C 0.36497(14) -0.09121(14) 0.98308(8) 0.0238(4) Uani 1 1 d . . . . .
H45A H 0.316879 -0.078117 0.954462 0.036 Uiso 1 1 calc R U . . .
H45B H 0.372439 -0.033236 1.007504 0.036 Uiso 1 1 calc R U . . .
H45C H 0.349082 -0.149394 1.004867 0.036 Uiso 1 1 calc R U . . .
C48 C 0.41099(11) 0.16818(13) 0.73837(7) 0.0165(3) Uani 1 1 d . . . . .
O8 O 0.72798(9) 0.33763(14) 0.98346(7) 0.0233(4) Uani 0.933(4) 1 d D . P B 1
C46 C 0.80342(14) 0.35295(19) 1.02305(9) 0.0245(5) Uani 0.933(4) 1 d D . P B 1
H46A H 0.857410 0.320243 1.009359 0.029 Uiso 0.933(4) 1 calc R U P B 1
H46B H 0.790297 0.321311 1.058636 0.029 Uiso 0.933(4) 1 calc R U P B 1
C47 C 0.82330(16) 0.46179(17) 1.03281(10) 0.0303(5) Uani 0.933(4) 1 d . . P B 1
H47A H 0.829973 0.494957 0.997196 0.045 Uiso 0.933(4) 1 calc R U P B 1
H47B H 0.879250 0.468721 1.056097 0.045 Uiso 0.933(4) 1 calc R U P B 1
H47C H 0.773593 0.492408 1.051470 0.045 Uiso 0.933(4) 1 calc R U P B 1
O8A O 0.7296(6) 0.366(3) 0.9860(10) 0.0233(4) Uani 0.067(4) 1 d D . P B 2
C46A C 0.786(2) 0.395(3) 1.0343(11) 0.0245(5) Uani 0.067(4) 1 d D . P B 2
H46C H 0.764827 0.457543 1.050615 0.029 Uiso 0.067(4) 1 calc R U P B 2
H46D H 0.787872 0.341843 1.062879 0.029 Uiso 0.067(4) 1 calc R U P B 2
C47A C 0.867(2) 0.406(2) 1.0114(14) 0.0303(5) Uani 0.067(4) 1 d . . P B 2
H47D H 0.883163 0.344206 0.993043 0.045 Uiso 0.067(4) 1 calc R U P B 2
H47E H 0.913399 0.422344 1.040539 0.045 Uiso 0.067(4) 1 calc R U P B 2
H47F H 0.862807 0.460162 0.984089 0.045 Uiso 0.067(4) 1 calc R U P B 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
Se1 C24 1.8061(18) . ?
Fe1 O2 1.8673(12) . ?
Fe1 O3 1.8677(13) . ?
Fe1 N1 1.9582(15) . ?
Fe1 N2 2.0059(15) . ?
Fe1 N3 1.9228(15) . ?
Fe1 N4 1.9859(16) . ?
O2 C1 1.327(2) . ?
O3 C15 1.311(2) . ?
N1 C7 1.290(2) . ?
N1 C8 1.471(2) . ?
N2 H2 1.0000 . ?
N2 C10 1.487(2) . ?
N2 C11 1.492(2) . ?
N3 C12 1.469(2) . ?
N3 C13 1.290(2) . ?
N4 C24 1.137(2) . ?
C1 C2 1.428(2) . ?
C1 C6 1.416(2) . ?
C2 C3 1.387(3) . ?
C2 O1 1.370(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.414(2) . ?
C6 C7 1.439(2) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.532(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.524(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C14 1.438(3) . ?
C14 C15 1.418(3) . ?
C14 C19 1.419(3) . ?
C15 C16 1.430(3) . ?
C16 C17 1.380(3) . ?
C16 O4 1.388(2) . ?
C16 O4A 1.379(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(3) . ?
C19 H19 0.9500 . ?
O1 C20 1.432(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.513(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O4 C22 1.443(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.497(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O4A C22A 1.442(2) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C23A 1.536(14) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
Se2 C48 1.7948(18) . ?
Fe2 O6 1.9179(13) . ?
Fe2 O7 1.9482(13) . ?
Fe2 N5 2.0966(15) . ?
Fe2 N6 2.2109(15) . ?
Fe2 N7 2.0923(15) . ?
Fe2 N8 2.1555(15) . ?
O5 C26 1.371(2) . ?
O5 C44 1.438(2) . ?
O6 C25 1.315(2) . ?
O7 C39 1.313(2) . ?
N5 C31 1.282(3) . ?
N5 C32 1.471(2) . ?
N6 H6 1.0000 . ?
N6 C33 1.484(2) . ?
N6 C34 1.491(2) . ?
N7 C36 1.472(2) . ?
N7 C37 1.288(2) . ?
N8 C48 1.160(2) . ?
C25 C26 1.429(3) . ?
C25 C30 1.421(2) . ?
C26 C27 1.389(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.406(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.363(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.420(3) . ?
C30 C31 1.449(3) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.521(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.523(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.530(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 0.9500 . ?
C37 C38 1.444(3) . ?
C38 C39 1.419(3) . ?
C38 C43 1.417(2) . ?
C39 C40 1.432(2) . ?
C40 C41 1.383(3) . ?
C40 O8 1.3822(19) . ?
C40 O8A 1.383(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.403(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.373(3) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.510(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O8 C46 1.444(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.509(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
O8A C46A 1.443(3) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C46A C47A 1.37(5) . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 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
O2 Fe1 O3 91.42(6) . . ?
O2 Fe1 N1 90.11(6) . . ?
O2 Fe1 N2 89.97(6) . . ?
O2 Fe1 N3 86.57(6) . . ?
O2 Fe1 N4 178.14(6) . . ?
O3 Fe1 N1 88.29(6) . . ?
O3 Fe1 N2 178.61(6) . . ?
O3 Fe1 N3 95.10(6) . . ?
O3 Fe1 N4 88.42(6) . . ?
N1 Fe1 N2 91.60(6) . . ?
N1 Fe1 N4 91.74(6) . . ?
N3 Fe1 N1 175.30(6) . . ?
N3 Fe1 N2 85.09(6) . . ?
N3 Fe1 N4 91.60(6) . . ?
N4 Fe1 N2 90.20(6) . . ?
C1 O2 Fe1 121.19(11) . . ?
C15 O3 Fe1 125.65(12) . . ?
C7 N1 Fe1 121.99(12) . . ?
C7 N1 C8 118.12(15) . . ?
C8 N1 Fe1 119.39(12) . . ?
Fe1 N2 H2 106.7 . . ?
C10 N2 Fe1 117.71(11) . . ?
C10 N2 H2 106.7 . . ?
C10 N2 C11 110.35(14) . . ?
C11 N2 Fe1 108.23(11) . . ?
C11 N2 H2 106.7 . . ?
C12 N3 Fe1 112.89(12) . . ?
C13 N3 Fe1 125.98(13) . . ?
C13 N3 C12 120.38(16) . . ?
C24 N4 Fe1 166.42(15) . . ?
O2 C1 C2 118.37(15) . . ?
O2 C1 C6 123.83(16) . . ?
C6 C1 C2 117.76(16) . . ?
C3 C2 C1 120.17(16) . . ?
O1 C2 C1 114.78(15) . . ?
O1 C2 C3 125.04(16) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.28(17) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.62(17) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.50(17) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C7 119.88(16) . . ?
C5 C6 C1 120.63(16) . . ?
C5 C6 C7 118.72(16) . . ?
N1 C7 C6 125.17(16) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
N1 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
N1 C8 C9 108.67(15) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 C8 114.70(15) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
N2 C10 C9 113.76(15) . . ?
N2 C10 H10A 108.8 . . ?
N2 C10 H10B 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N2 C11 H11A 110.2 . . ?
N2 C11 H11B 110.2 . . ?
N2 C11 C12 107.77(14) . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 H11A 110.2 . . ?
C12 C11 H11B 110.2 . . ?
N3 C12 C11 107.49(14) . . ?
N3 C12 H12A 110.2 . . ?
N3 C12 H12B 110.2 . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
N3 C13 H13 117.8 . . ?
N3 C13 C14 124.44(17) . . ?
C14 C13 H13 117.8 . . ?
C15 C14 C13 122.59(16) . . ?
C15 C14 C19 119.31(18) . . ?
C19 C14 C13 117.92(18) . . ?
O3 C15 C14 125.60(17) . . ?
O3 C15 C16 115.88(16) . . ?
C14 C15 C16 118.52(17) . . ?
C17 C16 C15 120.57(19) . . ?
C17 C16 O4 127.4(2) . . ?
O4 C16 C15 111.87(17) . . ?
O4A C16 C15 127.9(4) . . ?
O4A C16 C17 109.5(4) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.38(19) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.7(2) . . ?
C18 C19 H19 119.6 . . ?
N4 C24 Se1 179.55(18) . . ?
C2 O1 C20 116.98(14) . . ?
O1 C20 H20A 110.3 . . ?
O1 C20 H20B 110.3 . . ?
O1 C20 C21 106.86(16) . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 O4 C22 120.45(19) . . ?
O4 C22 H22A 110.3 . . ?
O4 C22 H22B 110.3 . . ?
O4 C22 C23 107.3(2) . . ?
H22A C22 H22B 108.5 . . ?
C23 C22 H22A 110.3 . . ?
C23 C22 H22B 110.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 O4A C22A 98.9(5) . . ?
O4A C22A H22C 111.6 . . ?
O4A C22A H22D 111.6 . . ?
O4A C22A C23A 101.1(6) . . ?
H22C C22A H22D 109.4 . . ?
C23A C22A H22C 111.6 . . ?
C23A C22A H22D 111.6 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
O6 Fe2 O7 95.42(6) . . ?
O6 Fe2 N5 88.82(6) . . ?
O6 Fe2 N6 164.99(6) . . ?
O6 Fe2 N7 108.24(5) . . ?
O6 Fe2 N8 88.01(6) . . ?
O7 Fe2 N5 89.67(6) . . ?
O7 Fe2 N6 93.21(6) . . ?
O7 Fe2 N7 86.03(6) . . ?
O7 Fe2 N8 176.44(6) . . ?
N5 Fe2 N6 78.96(6) . . ?
N5 Fe2 N8 91.36(6) . . ?
N7 Fe2 N5 162.71(6) . . ?
N7 Fe2 N6 84.56(6) . . ?
N7 Fe2 N8 92.00(6) . . ?
N8 Fe2 N6 83.65(6) . . ?
C26 O5 C44 116.69(14) . . ?
C25 O6 Fe2 132.23(11) . . ?
C39 O7 Fe2 125.45(11) . . ?
C31 N5 Fe2 126.04(13) . . ?
C31 N5 C32 119.78(16) . . ?
C32 N5 Fe2 114.16(13) . . ?
Fe2 N6 H6 106.4 . . ?
C33 N6 Fe2 107.81(12) . . ?
C33 N6 H6 106.4 . . ?
C33 N6 C34 109.63(15) . . ?
C34 N6 Fe2 119.42(11) . . ?
C34 N6 H6 106.4 . . ?
C36 N7 Fe2 120.21(11) . . ?
C37 N7 Fe2 122.02(12) . . ?
C37 N7 C36 117.66(15) . . ?
C48 N8 Fe2 167.51(15) . . ?
O6 C25 C26 119.01(16) . . ?
O6 C25 C30 123.75(17) . . ?
C30 C25 C26 117.23(16) . . ?
O5 C26 C25 114.48(15) . . ?
O5 C26 C27 124.26(17) . . ?
C27 C26 C25 121.26(17) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.39(19) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.64(18) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.60(18) . . ?
C30 C29 H29 119.2 . . ?
C25 C30 C31 123.09(17) . . ?
C29 C30 C25 119.85(18) . . ?
C29 C30 C31 117.05(17) . . ?
N5 C31 C30 125.85(17) . . ?
N5 C31 H31 117.1 . . ?
C30 C31 H31 117.1 . . ?
N5 C32 H32A 110.2 . . ?
N5 C32 H32B 110.2 . . ?
N5 C32 C33 107.60(15) . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 H32A 110.2 . . ?
C33 C32 H32B 110.2 . . ?
N6 C33 C32 108.72(16) . . ?
N6 C33 H33A 109.9 . . ?
N6 C33 H33B 109.9 . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
N6 C34 H34A 108.7 . . ?
N6 C34 H34B 108.7 . . ?
N6 C34 C35 114.37(15) . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C34 C35 H35A 108.6 . . ?
C34 C35 H35B 108.6 . . ?
C34 C35 C36 114.84(16) . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
N7 C36 C35 109.35(15) . . ?
N7 C36 H36A 109.8 . . ?
N7 C36 H36B 109.8 . . ?
C35 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.3 . . ?
N7 C37 H37 117.0 . . ?
N7 C37 C38 126.06(16) . . ?
C38 C37 H37 117.0 . . ?
C39 C38 C37 121.22(16) . . ?
C43 C38 C37 117.91(17) . . ?
C43 C38 C39 120.27(17) . . ?
O7 C39 C38 122.92(16) . . ?
O7 C39 C40 119.00(16) . . ?
C38 C39 C40 118.05(16) . . ?
C41 C40 C39 120.30(17) . . ?
C41 C40 O8 125.55(18) . . ?
C41 C40 O8A 120.5(10) . . ?
O8 C40 C39 114.06(16) . . ?
O8A C40 C39 117.6(11) . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.68(18) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.56(17) . . ?
C43 C42 H42 119.7 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.08(18) . . ?
C42 C43 H43 120.0 . . ?
O5 C44 H44A 110.0 . . ?
O5 C44 H44B 110.0 . . ?
O5 C44 C45 108.26(15) . . ?
H44A C44 H44B 108.4 . . ?
C45 C44 H44A 110.0 . . ?
C45 C44 H44B 110.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N8 C48 Se2 178.83(16) . . ?
C40 O8 C46 119.30(17) . . ?
O8 C46 H46A 109.2 . . ?
O8 C46 H46B 109.2 . . ?
O8 C46 C47 112.26(18) . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 O8A C46A 110.4(19) . . ?
O8A C46A H46C 111.7 . . ?
O8A C46A H46D 111.7 . . ?
H46C C46A H46D 109.4 . . ?
C47A C46A O8A 100(2) . . ?
C47A C46A H46C 111.7 . . ?
C47A C46A H46D 111.7 . . ?
C46A C47A H47D 109.5 . . ?
C46A C47A H47E 109.5 . . ?
C46A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 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 O2 C1 C2 -150.32(12) . . . . ?
Fe1 O2 C1 C6 32.1(2) . . . . ?
Fe1 O3 C15 C14 10.5(3) . . . . ?
Fe1 O3 C15 C16 -168.74(12) . . . . ?
Fe1 N1 C7 C6 -9.5(2) . . . . ?
Fe1 N1 C8 C9 63.91(17) . . . . ?
Fe1 N2 C10 C9 -53.77(19) . . . . ?
Fe1 N2 C11 C12 38.15(16) . . . . ?
Fe1 N3 C12 C11 33.99(17) . . . . ?
Fe1 N3 C13 C14 2.5(3) . . . . ?
O2 Fe1 O3 C15 79.38(14) . . . . ?
O2 C1 C2 C3 -175.49(16) . . . . ?
O2 C1 C2 O1 5.5(2) . . . . ?
O2 C1 C6 C5 175.36(16) . . . . ?
O2 C1 C6 C7 5.5(3) . . . . ?
O3 Fe1 O2 C1 43.97(13) . . . . ?
O3 C15 C16 C17 179.54(18) . . . . ?
O3 C15 C16 O4 3.6(3) . . . . ?
O3 C15 C16 O4A -18.4(4) . . . . ?
N1 Fe1 O2 C1 -44.33(13) . . . . ?
N1 Fe1 O3 C15 169.45(14) . . . . ?
N1 C8 C9 C10 -66.2(2) . . . . ?
N2 Fe1 O2 C1 -135.92(13) . . . . ?
N2 C11 C12 N3 -46.61(19) . . . . ?
N3 Fe1 O2 C1 139.00(13) . . . . ?
N3 Fe1 O3 C15 -7.30(14) . . . . ?
N3 C13 C14 C15 -1.1(3) . . . . ?
N3 C13 C14 C19 174.09(18) . . . . ?
N4 Fe1 O3 C15 -98.77(14) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C1 C2 O1 C20 -178.92(15) . . . . ?
C1 C6 C7 N1 -17.2(3) . . . . ?
C2 C1 C6 C5 -2.2(2) . . . . ?
C2 C1 C6 C7 -172.00(15) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C2 O1 C20 C21 -174.27(16) . . . . ?
C3 C2 O1 C20 2.1(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C1 1.2(3) . . . . ?
C4 C5 C6 C7 171.08(16) . . . . ?
C5 C6 C7 N1 172.78(17) . . . . ?
C6 C1 C2 C3 2.2(2) . . . . ?
C6 C1 C2 O1 -176.81(15) . . . . ?
C7 N1 C8 C9 -108.21(18) . . . . ?
C8 N1 C7 C6 162.44(16) . . . . ?
C8 C9 C10 N2 63.2(2) . . . . ?
C10 N2 C11 C12 168.27(15) . . . . ?
C11 N2 C10 C9 -178.64(15) . . . . ?
C12 N3 C13 C14 -166.84(16) . . . . ?
C13 N3 C12 C11 -155.39(16) . . . . ?
C13 C14 C15 O3 -5.9(3) . . . . ?
C13 C14 C15 C16 173.36(17) . . . . ?
C13 C14 C19 C18 -173.42(18) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C14 C15 C16 O4 -175.70(18) . . . . ?
C14 C15 C16 O4A 162.3(4) . . . . ?
C15 C14 C19 C18 1.9(3) . . . . ?
C15 C16 C17 C18 1.2(3) . . . . ?
C15 C16 O4 C22 166.9(2) . . . . ?
C15 C16 O4A C22A 94.9(6) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C16 O4 C22 C23 -170.3(2) . . . . ?
C16 O4A C22A C23A -157.5(7) . . . . ?
C17 C16 O4 C22 -8.7(4) . . . . ?
C17 C16 O4A C22A -101.4(6) . . . . ?
C17 C18 C19 C14 -0.5(3) . . . . ?
C19 C14 C15 O3 179.02(17) . . . . ?
C19 C14 C15 C16 -1.7(3) . . . . ?
O1 C2 C3 C4 177.71(17) . . . . ?
O4 C16 C17 C18 176.4(2) . . . . ?
O4A C16 C17 C18 -163.9(3) . . . . ?
Fe2 O6 C25 C26 -173.24(12) . . . . ?
Fe2 O6 C25 C30 6.5(3) . . . . ?
Fe2 O7 C39 C38 -29.7(2) . . . . ?
Fe2 O7 C39 C40 152.35(13) . . . . ?
Fe2 N5 C31 C30 2.2(3) . . . . ?
Fe2 N5 C32 C33 -36.78(19) . . . . ?
Fe2 N6 C33 C32 -43.00(18) . . . . ?
Fe2 N6 C34 C35 53.66(19) . . . . ?
Fe2 N7 C36 C35 -69.85(17) . . . . ?
Fe2 N7 C37 C38 10.6(2) . . . . ?
O5 C26 C27 C28 179.59(17) . . . . ?
O6 C25 C26 O5 1.5(2) . . . . ?
O6 C25 C26 C27 -178.78(16) . . . . ?
O6 C25 C30 C29 178.29(16) . . . . ?
O6 C25 C30 C31 -3.3(3) . . . . ?
O7 C39 C40 C41 -179.91(16) . . . . ?
O7 C39 C40 O8 -3.0(2) . . . . ?
O7 C39 C40 O8A 14.7(17) . . . . ?
N5 C32 C33 N6 52.6(2) . . . . ?
N6 C34 C35 C36 -62.6(2) . . . . ?
N7 C37 C38 C39 17.2(3) . . . . ?
N7 C37 C38 C43 -171.64(17) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C25 C30 C31 N5 -1.0(3) . . . . ?
C26 O5 C44 C45 -179.71(15) . . . . ?
C26 C25 C30 C29 -1.9(2) . . . . ?
C26 C25 C30 C31 176.43(16) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C28 C29 C30 C25 1.2(3) . . . . ?
C28 C29 C30 C31 -177.30(18) . . . . ?
C29 C30 C31 N5 177.39(18) . . . . ?
C30 C25 C26 O5 -178.29(15) . . . . ?
C30 C25 C26 C27 1.4(3) . . . . ?
C31 N5 C32 C33 144.96(18) . . . . ?
C32 N5 C31 C30 -179.78(17) . . . . ?
C33 N6 C34 C35 178.69(16) . . . . ?
C34 N6 C33 C32 -174.48(16) . . . . ?
C34 C35 C36 N7 68.5(2) . . . . ?
C36 N7 C37 C38 -165.59(16) . . . . ?
C37 N7 C36 C35 106.40(18) . . . . ?
C37 C38 C39 O7 -8.4(3) . . . . ?
C37 C38 C39 C40 169.52(16) . . . . ?
C37 C38 C43 C42 -171.79(17) . . . . ?
C38 C39 C40 C41 2.1(3) . . . . ?
C38 C39 C40 O8 178.96(16) . . . . ?
C38 C39 C40 O8A -163.3(17) . . . . ?
C39 C38 C43 C42 -0.6(3) . . . . ?
C39 C40 C41 C42 -0.7(3) . . . . ?
C39 C40 O8 C46 172.23(17) . . . . ?
C39 C40 O8A C46A 165(2) . . . . ?
C40 C41 C42 C43 -1.3(3) . . . . ?
C40 O8 C46 C47 -75.9(3) . . . . ?
C40 O8A C46A C47A -179(3) . . . . ?
C41 C40 O8 C46 -11.1(3) . . . . ?
C41 C40 O8A C46A 0(3) . . . . ?
C41 C42 C43 C38 2.0(3) . . . . ?
C43 C38 C39 O7 -179.36(16) . . . . ?
C43 C38 C39 C40 -1.4(2) . . . . ?
C44 O5 C26 C25 -177.85(15) . . . . ?
C44 O5 C26 C27 2.4(2) . . . . ?
O8 C40 C41 C42 -177.26(18) . . . . ?
O8A C40 C41 C42 164.2(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_rajnak_tlcr39_rt
_database_code_depnum_ccdc_archive 'CCDC 2252251'
loop_
_audit_author_name
_audit_author_address
'Erika Samolova'
;Czech Academy of Science, UC San Diego
Czech Republic
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_audit_creation_date             2021-06-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H29 Fe N4 O4 Se'
_chemical_formula_sum            'C24 H29 Fe N4 O4 Se'
_chemical_formula_weight         572.32
_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/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                   15.4057(17)
_cell_length_b                   13.593(2)
_cell_length_c                   24.030(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.079(4)
_cell_angle_gamma                90
_cell_volume                     5024.8(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4771
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      22.01
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.705
_exptl_absorpt_coefficient_mu    2.086
_exptl_absorpt_correction_T_max  0.4903
_exptl_absorpt_correction_T_min  0.4524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0947 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.9227.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            136965
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.726
_diffrn_reflns_theta_min         1.534
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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                6980
_reflns_number_total             9548
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         9548
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.018
_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)+(0.0539P)²+4.3418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1159
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C26-O5 \\sim C26-O5A
 with sigma of 0.03
 C40-O8 \\sim C40-O8A
 with sigma of 0.03
 C2-O1 \\sim C2-O1A
 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
Uanis(C44A) = Uanis(C44)
Uanis(O5) = Uanis(O5A)
Uanis(O1) = Uanis(O1A)
Uanis(C20) = Uanis(C20A)
Uanis(C45A) = Uanis(C45)
4. Same fragment restrains
{O4, C22, C23} sigma for 1-2: 0.01, 1-3: 0.02
as in
{O1, C20, C21}
{O4, C22, C23} sigma for 1-2: 0.01, 1-3: 0.02
as in
{O5, C44, C45}
{O4, C22, C23} sigma for 1-2: 0.01, 1-3: 0.02
as in
{O8, C46, C47}
{O4, C22, C23} sigma for 1-2: 0.01, 1-3: 0.02
as in
{O1A, C20A, C21A}
{O4, C22, C23} sigma for 1-2: 0.01, 1-3: 0.02
as in
{O5A, C44A, C45A}
{O4, C22, C23} sigma for 1-2: 0.01, 1-3: 0.02
as in
{O8A, C46A, C47A}
5. Others
 Sof(O1A)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21D)=Sof(H21E)=
 Sof(H21F)=1-FVAR(1)
 Sof(O1)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 FVAR(1)
 Sof(O5A)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=Sof(H45D)=Sof(H45E)=
 Sof(H45F)=1-FVAR(2)
 Sof(O5)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 FVAR(2)
 Sof(O8A)=Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=1-FVAR(3)
 Sof(O8)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 FVAR(3)
6.a Ternary CH refined with riding coordinates:
 N2(H2), N6(H6)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C22(H22A,H22B), C20(H20A,H20B), C44(H44A,H44B), C46(H46A,H46B), C20A(H20C,
 H20D), C44A(H44C,H44D), C46A(H46C,H46D)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C13(H13), C17(H17), C18(H18), C19(H19),
 C27(H27), C28(H28), C29(H29), C31(H31), C37(H37), C41(H41), C42(H42), C43(H43)
6.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C45(H45A,H45B,H45C), C47(H47A,H47B,
 H47C), C21A(H21D,H21E,H21F), C45A(H45D,H45E,H45F), C47A(H47D,H47E,H47F)
;
_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
Se1 Se 0.63683(3) 0.39204(3) 0.31772(2) 0.06902(14) Uani 1 1 d . . . . .
Fe1 Fe 0.46970(3) 0.22635(3) 0.15498(2) 0.03747(12) Uani 1 1 d . . . . .
O2 O 0.40637(14) 0.15906(17) 0.09393(9) 0.0468(5) Uani 1 1 d . . . . .
O3 O 0.46362(14) 0.35386(15) 0.12148(9) 0.0447(5) Uani 1 1 d . . . . .
N1 N 0.57864(17) 0.15269(18) 0.12806(11) 0.0407(6) Uani 1 1 d . . . . .
N2 N 0.46065(18) 0.0993(2) 0.21282(11) 0.0490(7) Uani 1 1 d . . . . .
H2 H 0.434844 0.045335 0.190498 0.059 Uiso 1 1 calc R U . . .
N3 N 0.35401(18) 0.2567(2) 0.19278(11) 0.0494(7) Uani 1 1 d . . . . .
N4 N 0.54558(19) 0.2919(2) 0.22366(12) 0.0506(7) Uani 1 1 d . . . . .
C1 C 0.4329(2) 0.1470(2) 0.04320(13) 0.0427(8) Uani 1 1 d . . . . .
C2 C 0.3708(3) 0.1361(2) -0.00218(14) 0.0521(9) Uani 1 1 d D . . . .
C3 C 0.3977(3) 0.1260(3) -0.05614(15) 0.0625(10) Uani 1 1 d . . . . .
H3 H 0.356419 0.122141 -0.085770 0.075 Uiso 1 1 calc R U . . .
C4 C 0.4849(3) 0.1215(3) -0.06626(15) 0.0650(11) Uani 1 1 d . . . . .
H4 H 0.502005 0.114785 -0.102608 0.078 Uiso 1 1 calc R U . . .
C5 C 0.5459(3) 0.1267(3) -0.02361(15) 0.0573(10) Uani 1 1 d . . . . .
H5 H 0.604394 0.121187 -0.030809 0.069 Uiso 1 1 calc R U . . .
C6 C 0.5215(2) 0.1404(2) 0.03189(13) 0.0448(8) Uani 1 1 d . . . . .
C7 C 0.5872(2) 0.1322(2) 0.07634(15) 0.0461(8) Uani 1 1 d . . . . .
H7 H 0.641393 0.109695 0.066794 0.055 Uiso 1 1 calc R U . . .
C8 C 0.6459(2) 0.1163(2) 0.16843(15) 0.0502(8) Uani 1 1 d . . . . .
H8A H 0.664348 0.168965 0.193616 0.060 Uiso 1 1 calc R U . . .
H8B H 0.696059 0.094597 0.148963 0.060 Uiso 1 1 calc R U . . .
C9 C 0.6107(3) 0.0311(3) 0.20153(16) 0.0582(10) Uani 1 1 d . . . . .
H9A H 0.587039 -0.017823 0.175547 0.070 Uiso 1 1 calc R U . . .
H9B H 0.658712 0.000854 0.222998 0.070 Uiso 1 1 calc R U . . .
C10 C 0.5411(2) 0.0588(3) 0.24091(15) 0.0577(10) Uani 1 1 d . . . . .
H10A H 0.526082 0.000914 0.261957 0.069 Uiso 1 1 calc R U . . .
H10B H 0.564822 0.107208 0.267207 0.069 Uiso 1 1 calc R U . . .
C11 C 0.3971(3) 0.1240(3) 0.25425(16) 0.0669(11) Uani 1 1 d . . . . .
H11A H 0.423486 0.167363 0.282391 0.080 Uiso 1 1 calc R U . . .
H11B H 0.378345 0.064584 0.272501 0.080 Uiso 1 1 calc R U . . .
C12 C 0.3201(2) 0.1741(3) 0.22476(17) 0.0665(11) Uani 1 1 d . . . . .
H12A H 0.289173 0.128193 0.199959 0.080 Uiso 1 1 calc R U . . .
H12B H 0.280396 0.197975 0.251661 0.080 Uiso 1 1 calc R U . . .
C13 C 0.3146(2) 0.3389(3) 0.19117(14) 0.0547(9) Uani 1 1 d . . . . .
H13 H 0.264422 0.343253 0.210865 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3399(2) 0.4260(3) 0.16185(14) 0.0499(8) Uani 1 1 d . . . . .
C15 C 0.4128(2) 0.4300(2) 0.12921(13) 0.0406(7) Uani 1 1 d . . . . .
C16 C 0.4322(2) 0.5218(2) 0.10413(13) 0.0457(8) Uani 1 1 d . . . . .
C17 C 0.3780(3) 0.6023(3) 0.11022(16) 0.0614(11) Uani 1 1 d . . . . .
H17 H 0.390429 0.661368 0.092780 0.074 Uiso 1 1 calc R U . . .
C18 C 0.3059(3) 0.5960(3) 0.14180(19) 0.0720(12) Uani 1 1 d . . . . .
H18 H 0.270117 0.650443 0.145548 0.086 Uiso 1 1 calc R U . . .
C19 C 0.2875(3) 0.5104(3) 0.16723(17) 0.0675(12) Uani 1 1 d . . . . .
H19 H 0.239245 0.507008 0.188785 0.081 Uiso 1 1 calc R U . . .
C24 C 0.5802(2) 0.3309(2) 0.26032(14) 0.0442(8) Uani 1 1 d . . . . .
Se2 Se 0.31640(3) 0.89138(3) 0.16845(2) 0.07504(15) Uani 1 1 d . . . . .
Fe2 Fe 0.51573(3) 0.74585(3) 0.31703(2) 0.04549(13) Uani 1 1 d . . . . .
O6 O 0.49568(18) 0.87006(18) 0.34887(11) 0.0616(7) Uani 1 1 d . . . . .
O7 O 0.59509(16) 0.70519(18) 0.37690(10) 0.0550(6) Uani 1 1 d . . . . .
N5 N 0.41378(19) 0.6877(2) 0.35701(13) 0.0534(7) Uani 1 1 d . . . . .
N6 N 0.5141(2) 0.6022(2) 0.28145(13) 0.0586(8) Uani 1 1 d . . . . .
H6 H 0.557924 0.563951 0.303170 0.070 Uiso 1 1 calc R U . . .
N7 N 0.6236(2) 0.7752(2) 0.27357(12) 0.0529(7) Uani 1 1 d . . . . .
N8 N 0.4328(2) 0.7903(3) 0.24784(14) 0.0654(9) Uani 1 1 d . . . . .
C48 C 0.3888(3) 0.8286(3) 0.21779(16) 0.0539(9) Uani 1 1 d . . . . .
C25 C 0.4375(3) 0.8972(3) 0.38422(14) 0.0563(10) Uani 1 1 d . . . . .
C26 C 0.4396(3) 0.9946(3) 0.40475(17) 0.0699(11) Uani 1 1 d D . . . .
C27 C 0.3801(4) 1.0262(4) 0.4423(2) 0.0921(16) Uani 1 1 d . . . . .
H27 H 0.383758 1.090064 0.456172 0.111 Uiso 1 1 calc R U . . .
C28 C 0.3163(4) 0.9649(5) 0.4592(2) 0.1006(18) Uani 1 1 d . . . . .
H28 H 0.276622 0.987561 0.484112 0.121 Uiso 1 1 calc R U . . .
C29 C 0.3104(3) 0.8724(4) 0.44022(18) 0.0799(13) Uani 1 1 d . . . . .
H29 H 0.266023 0.831893 0.451522 0.096 Uiso 1 1 calc R U . . .
C30 C 0.3712(3) 0.8352(3) 0.40297(15) 0.0593(10) Uani 1 1 d . . . . .
C31 C 0.3626(3) 0.7344(3) 0.38779(16) 0.0602(10) Uani 1 1 d . . . . .
H31 H 0.316106 0.699777 0.401316 0.072 Uiso 1 1 calc R U . . .
C32 C 0.4043(3) 0.5809(3) 0.3499(2) 0.0711(12) Uani 1 1 d . . . . .
H32A H 0.344729 0.561242 0.355017 0.085 Uiso 1 1 calc R U . . .
H32B H 0.441979 0.546457 0.377012 0.085 Uiso 1 1 calc R U . . .
C33 C 0.4290(3) 0.5564(3) 0.2918(2) 0.0765(13) Uani 1 1 d . . . . .
H33A H 0.432760 0.485626 0.287462 0.092 Uiso 1 1 calc R U . . .
H33B H 0.384866 0.580885 0.264947 0.092 Uiso 1 1 calc R U . . .
C34 C 0.5353(3) 0.5917(3) 0.22238(16) 0.0753(13) Uani 1 1 d . . . . .
H34A H 0.489049 0.621479 0.199083 0.090 Uiso 1 1 calc R U . . .
H34B H 0.536969 0.522281 0.213221 0.090 Uiso 1 1 calc R U . . .
C35 C 0.6204(3) 0.6378(3) 0.20866(16) 0.0803(14) Uani 1 1 d . . . . .
H35A H 0.632280 0.620258 0.170694 0.096 Uiso 1 1 calc R U . . .
H35B H 0.666051 0.609318 0.232913 0.096 Uiso 1 1 calc R U . . .
C36 C 0.6255(3) 0.7491(3) 0.21405(16) 0.0709(12) Uani 1 1 d . . . . .
H36A H 0.678830 0.772927 0.199043 0.085 Uiso 1 1 calc R U . . .
H36B H 0.576791 0.779291 0.193277 0.085 Uiso 1 1 calc R U . . .
C37 C 0.6943(3) 0.8074(3) 0.29809(16) 0.0559(9) Uani 1 1 d . . . . .
H37 H 0.737387 0.829181 0.275389 0.067 Uiso 1 1 calc R U . . .
C38 C 0.7128(2) 0.8129(3) 0.35695(16) 0.0517(9) Uani 1 1 d . . . . .
C39 C 0.6639(2) 0.7580(2) 0.39375(15) 0.0487(8) Uani 1 1 d . . . . .
C40 C 0.6931(3) 0.7565(3) 0.45095(17) 0.0612(10) Uani 1 1 d D . . . .
C41 C 0.7686(3) 0.8063(3) 0.46769(19) 0.0742(13) Uani 1 1 d . . . . .
H41 H 0.787232 0.804909 0.505134 0.089 Uiso 1 1 calc R U . . .
C42 C 0.8165(3) 0.8574(3) 0.4312(2) 0.0782(13) Uani 1 1 d . . . . .
H42 H 0.867287 0.889378 0.443677 0.094 Uiso 1 1 calc R U . . .
C43 C 0.7896(3) 0.8610(3) 0.3770(2) 0.0686(11) Uani 1 1 d . . . . .
H43 H 0.822209 0.895905 0.352169 0.082 Uiso 1 1 calc R U . . .
O4 O 0.50683(15) 0.52301(16) 0.07603(10) 0.0510(6) Uani 1 1 d D . . . .
C22 C 0.5295(3) 0.6136(3) 0.04986(17) 0.0644(11) Uani 1 1 d D . . . .
H22A H 0.531088 0.666626 0.076881 0.077 Uiso 1 1 calc R U . . .
H22B H 0.486575 0.629623 0.020234 0.077 Uiso 1 1 calc R U . . .
C23 C 0.6164(3) 0.6012(3) 0.02674(18) 0.0711(12) Uani 1 1 d D . . . .
H23A H 0.658841 0.588298 0.056549 0.107 Uiso 1 1 calc R U . . .
H23B H 0.631692 0.660287 0.007700 0.107 Uiso 1 1 calc R U . . .
H23C H 0.614693 0.547080 0.001050 0.107 Uiso 1 1 calc R U . . .
O1 O 0.2869(7) 0.1306(19) 0.0107(11) 0.067(3) Uani 0.595(14) 1 d D . P A 1
C20 C 0.2271(8) 0.1039(13) -0.0345(7) 0.089(4) Uani 0.595(14) 1 d D . P A 1
H20A H 0.246336 0.044236 -0.052254 0.107 Uiso 0.595(14) 1 calc R U P A 1
H20B H 0.223595 0.155993 -0.062181 0.107 Uiso 0.595(14) 1 calc R U P A 1
C21 C 0.1410(6) 0.0882(11) -0.0113(4) 0.118(5) Uani 0.595(14) 1 d D . P A 1
H21A H 0.148464 0.055856 0.024113 0.176 Uiso 0.595(14) 1 calc R U P A 1
H21B H 0.105772 0.047983 -0.036427 0.176 Uiso 0.595(14) 1 calc R U P A 1
H21C H 0.113018 0.150515 -0.006671 0.176 Uiso 0.595(14) 1 calc R U P A 1
O5 O 0.4992(13) 1.0532(18) 0.3807(8) 0.074(3) Uani 0.57(2) 1 d D . P B 1
C44 C 0.5746(14) 1.0555(16) 0.4173(9) 0.102(4) Uani 0.57(2) 1 d D . P B 1
H44A H 0.596264 0.989203 0.423347 0.123 Uiso 0.57(2) 1 calc R U P B 1
H44B H 0.560068 1.082485 0.452961 0.123 Uiso 0.57(2) 1 calc R U P B 1
C45 C 0.6428(17) 1.117(3) 0.3931(18) 0.135(4) Uani 0.57(2) 1 d D . P B 1
H45A H 0.686094 1.133806 0.421761 0.203 Uiso 0.57(2) 1 calc R U P B 1
H45B H 0.617103 1.175825 0.377666 0.203 Uiso 0.57(2) 1 calc R U P B 1
H45C H 0.669498 1.080618 0.364286 0.203 Uiso 0.57(2) 1 calc R U P B 1
O8 O 0.6609(9) 0.6880(13) 0.4864(6) 0.092(5) Uani 0.444(10) 1 d D . P C 1
C46 C 0.5720(9) 0.7059(12) 0.4958(5) 0.111(5) Uani 0.444(10) 1 d D . P C 1
H46A H 0.535371 0.667192 0.470064 0.133 Uiso 0.444(10) 1 calc R U P C 1
H46B H 0.558668 0.774839 0.489508 0.133 Uiso 0.444(10) 1 calc R U P C 1
C47 C 0.5543(14) 0.679(2) 0.5539(6) 0.145(9) Uani 0.444(10) 1 d D . P C 1
H47A H 0.561459 0.609339 0.558824 0.218 Uiso 0.444(10) 1 calc R U P C 1
H47B H 0.495845 0.697178 0.561331 0.218 Uiso 0.444(10) 1 calc R U P C 1
H47C H 0.594207 0.713119 0.579194 0.218 Uiso 0.444(10) 1 calc R U P C 1
O1A O 0.2853(10) 0.152(3) 0.0121(17) 0.067(3) Uani 0.405(14) 1 d D . P A 2
C20A C 0.2104(17) 0.1393(11) -0.0251(13) 0.089(4) Uani 0.405(14) 1 d D . P A 2
H20C H 0.220870 0.168220 -0.061000 0.107 Uiso 0.405(14) 1 calc R U P A 2
H20D H 0.160805 0.172162 -0.010174 0.107 Uiso 0.405(14) 1 calc R U P A 2
C21A C 0.1920(12) 0.0330(10) -0.0317(7) 0.107(6) Uani 0.405(14) 1 d D . P A 2
H21D H 0.234661 0.003673 -0.054253 0.161 Uiso 0.405(14) 1 calc R U P A 2
H21E H 0.135210 0.024254 -0.049486 0.161 Uiso 0.405(14) 1 calc R U P A 2
H21F H 0.194218 0.002033 0.004229 0.161 Uiso 0.405(14) 1 calc R U P A 2
O5A O 0.4987(17) 1.064(2) 0.3915(12) 0.074(3) Uani 0.43(2) 1 d D . P B 2
C44A C 0.5879(19) 1.038(2) 0.3909(12) 0.102(4) Uani 0.43(2) 1 d D . P B 2
H44C H 0.597073 0.996033 0.359027 0.123 Uiso 0.43(2) 1 calc R U P B 2
H44D H 0.604756 1.001253 0.424429 0.123 Uiso 0.43(2) 1 calc R U P B 2
C45A C 0.642(2) 1.128(4) 0.388(2) 0.135(4) Uani 0.43(2) 1 d D . P B 2
H45D H 0.664319 1.132677 0.351392 0.203 Uiso 0.43(2) 1 calc R U P B 2
H45E H 0.689667 1.123880 0.415256 0.203 Uiso 0.43(2) 1 calc R U P B 2
H45F H 0.607378 1.184463 0.394919 0.203 Uiso 0.43(2) 1 calc R U P B 2
O8A O 0.6365(6) 0.7142(8) 0.4859(3) 0.066(3) Uani 0.556(10) 1 d D . P C 2
C46A C 0.6636(6) 0.7021(7) 0.5431(3) 0.083(3) Uani 0.556(10) 1 d D . P C 2
H46C H 0.682247 0.764840 0.558731 0.100 Uiso 0.556(10) 1 calc R U P C 2
H46D H 0.712250 0.656839 0.546426 0.100 Uiso 0.556(10) 1 calc R U P C 2
C47A C 0.5905(7) 0.6632(14) 0.5738(5) 0.107(4) Uani 0.556(10) 1 d D . P C 2
H47D H 0.544439 0.710907 0.573194 0.160 Uiso 0.556(10) 1 calc R U P C 2
H47E H 0.609919 0.650028 0.611684 0.160 Uiso 0.556(10) 1 calc R U P C 2
H47F H 0.569498 0.603517 0.556494 0.160 Uiso 0.556(10) 1 calc R U P C 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
Se1 C24 1.796(4) . ?
Fe1 O2 1.946(2) . ?
Fe1 O3 1.911(2) . ?
Fe1 N1 2.087(3) . ?
Fe1 N2 2.226(3) . ?
Fe1 N3 2.085(3) . ?
Fe1 N4 2.163(3) . ?
O2 C1 1.316(4) . ?
O3 C15 1.317(4) . ?
N1 C7 1.287(4) . ?
N1 C8 1.467(4) . ?
N2 H2 0.9800 . ?
N2 C10 1.485(4) . ?
N2 C11 1.472(5) . ?
N3 C12 1.472(5) . ?
N3 C13 1.271(5) . ?
N4 C24 1.136(4) . ?
C1 C2 1.419(5) . ?
C1 C6 1.409(5) . ?
C2 C3 1.389(5) . ?
C2 O1 1.348(12) . ?
C2 O1A 1.395(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.354(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.417(5) . ?
C6 C7 1.436(5) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.521(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.516(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.511(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C14 1.443(5) . ?
C14 C15 1.405(5) . ?
C14 C19 1.413(5) . ?
C15 C16 1.424(5) . ?
C16 C17 1.389(5) . ?
C16 O4 1.365(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.351(6) . ?
C19 H19 0.9300 . ?
Se2 C48 1.799(4) . ?
Fe2 O6 1.886(3) . ?
Fe2 O7 1.919(2) . ?
Fe2 N5 2.044(3) . ?
Fe2 N6 2.132(3) . ?
Fe2 N7 2.049(3) . ?
Fe2 N8 2.129(3) . ?
O6 C25 1.321(4) . ?
O7 C39 1.325(4) . ?
N5 C31 1.279(5) . ?
N5 C32 1.468(5) . ?
N6 H6 0.9800 . ?
N6 C33 1.484(5) . ?
N6 C34 1.480(5) . ?
N7 C36 1.476(5) . ?
N7 C37 1.287(5) . ?
N8 C48 1.095(5) . ?
C25 C26 1.413(5) . ?
C25 C30 1.416(6) . ?
C26 C27 1.388(7) . ?
C26 O5 1.366(14) . ?
C26 O5A 1.362(18) . ?
C27 H27 0.9300 . ?
C27 C28 1.368(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.339(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.422(6) . ?
C30 C31 1.423(6) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.503(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.506(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.520(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37 0.9300 . ?
C37 C38 1.430(5) . ?
C38 C39 1.407(5) . ?
C38 C43 1.413(5) . ?
C39 C40 1.423(5) . ?
C40 C41 1.386(6) . ?
C40 O8 1.373(15) . ?
C40 O8A 1.369(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.366(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.347(6) . ?
C43 H43 0.9300 . ?
O4 C22 1.434(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.486(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O1 C20 1.433(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.481(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O5 C44 1.418(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.484(9) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
O8 C46 1.421(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.482(8) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
O1A C20A 1.430(8) . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C20A C21A 1.480(9) . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?
O5A C44A 1.421(9) . ?
C44A H44C 0.9700 . ?
C44A H44D 0.9700 . ?
C44A C45A 1.483(9) . ?
C45A H45D 0.9600 . ?
C45A H45E 0.9600 . ?
C45A H45F 0.9600 . ?
O8A C46A 1.423(7) . ?
C46A H46C 0.9700 . ?
C46A H46D 0.9700 . ?
C46A C47A 1.477(8) . ?
C47A H47D 0.9600 . ?
C47A H47E 0.9600 . ?
C47A H47F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 N1 85.40(10) . . ?
O2 Fe1 N2 93.46(10) . . ?
O2 Fe1 N3 90.90(10) . . ?
O2 Fe1 N4 175.98(11) . . ?
O3 Fe1 O2 95.59(10) . . ?
O3 Fe1 N1 109.06(9) . . ?
O3 Fe1 N2 164.44(10) . . ?
O3 Fe1 N3 88.87(11) . . ?
O3 Fe1 N4 87.70(10) . . ?
N1 Fe1 N2 84.24(10) . . ?
N1 Fe1 N4 91.35(11) . . ?
N3 Fe1 N1 161.95(11) . . ?
N3 Fe1 N2 78.34(11) . . ?
N3 Fe1 N4 91.47(11) . . ?
N4 Fe1 N2 83.84(11) . . ?
C1 O2 Fe1 126.1(2) . . ?
C15 O3 Fe1 132.0(2) . . ?
C7 N1 Fe1 121.9(2) . . ?
C7 N1 C8 117.4(3) . . ?
C8 N1 Fe1 120.6(2) . . ?
Fe1 N2 H2 106.0 . . ?
C10 N2 Fe1 119.5(2) . . ?
C10 N2 H2 106.0 . . ?
C11 N2 Fe1 108.2(2) . . ?
C11 N2 H2 106.0 . . ?
C11 N2 C10 110.3(3) . . ?
C12 N3 Fe1 114.3(2) . . ?
C13 N3 Fe1 125.4(2) . . ?
C13 N3 C12 120.3(3) . . ?
C24 N4 Fe1 174.8(3) . . ?
O2 C1 C2 119.7(3) . . ?
O2 C1 C6 122.6(3) . . ?
C6 C1 C2 117.7(3) . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 O1A 125.2(16) . . ?
O1 C2 C1 116.4(11) . . ?
O1 C2 C3 123.2(10) . . ?
O1A C2 C1 113.7(14) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(4) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.9(3) . . ?
C1 C6 C7 120.9(3) . . ?
C5 C6 C7 118.5(3) . . ?
N1 C7 C6 126.7(3) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
N1 C8 C9 110.1(3) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 C8 114.9(3) . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
N2 C10 C9 114.2(3) . . ?
N2 C10 H10A 108.7 . . ?
N2 C10 H10B 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 H11A 110.0 . . ?
N2 C11 H11B 110.0 . . ?
N2 C11 C12 108.6(3) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
N3 C12 C11 107.3(3) . . ?
N3 C12 H12A 110.3 . . ?
N3 C12 H12B 110.3 . . ?
C11 C12 H12A 110.3 . . ?
C11 C12 H12B 110.3 . . ?
H12A C12 H12B 108.5 . . ?
N3 C13 H13 116.7 . . ?
N3 C13 C14 126.6(3) . . ?
C14 C13 H13 116.7 . . ?
C15 C14 C13 123.3(3) . . ?
C15 C14 C19 119.9(4) . . ?
C19 C14 C13 116.8(3) . . ?
O3 C15 C14 123.2(3) . . ?
O3 C15 C16 119.3(3) . . ?
C14 C15 C16 117.5(3) . . ?
C17 C16 C15 120.3(3) . . ?
O4 C16 C15 114.9(3) . . ?
O4 C16 C17 124.7(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(4) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.5(4) . . ?
C18 C19 H19 119.2 . . ?
N4 C24 Se1 179.0(3) . . ?
O6 Fe2 O7 93.74(11) . . ?
O6 Fe2 N5 90.51(12) . . ?
O6 Fe2 N6 169.83(12) . . ?
O6 Fe2 N7 100.79(12) . . ?
O6 Fe2 N8 87.60(12) . . ?
O7 Fe2 N5 90.62(11) . . ?
O7 Fe2 N6 91.73(11) . . ?
O7 Fe2 N7 86.37(11) . . ?
O7 Fe2 N8 177.13(13) . . ?
N5 Fe2 N6 80.86(13) . . ?
N5 Fe2 N7 168.47(12) . . ?
N5 Fe2 N8 91.89(13) . . ?
N7 Fe2 N6 88.10(13) . . ?
N7 Fe2 N8 90.89(13) . . ?
N8 Fe2 N6 87.33(12) . . ?
C25 O6 Fe2 130.0(2) . . ?
C39 O7 Fe2 122.7(2) . . ?
C31 N5 Fe2 126.4(3) . . ?
C31 N5 C32 119.9(3) . . ?
C32 N5 Fe2 113.7(3) . . ?
Fe2 N6 H6 106.2 . . ?
C33 N6 Fe2 108.0(2) . . ?
C33 N6 H6 106.2 . . ?
C34 N6 Fe2 118.3(2) . . ?
C34 N6 H6 106.2 . . ?
C34 N6 C33 111.3(3) . . ?
C36 N7 Fe2 120.4(3) . . ?
C37 N7 Fe2 121.5(3) . . ?
C37 N7 C36 117.7(3) . . ?
C48 N8 Fe2 166.9(3) . . ?
N8 C48 Se2 180.0(5) . . ?
O6 C25 C26 118.9(4) . . ?
O6 C25 C30 124.4(3) . . ?
C26 C25 C30 116.8(4) . . ?
C27 C26 C25 120.9(5) . . ?
O5 C26 C25 113.7(11) . . ?
O5 C26 C27 125.2(12) . . ?
O5A C26 C25 124.9(14) . . ?
O5A C26 C27 114.2(14) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(5) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(5) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.9(5) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 119.9(4) . . ?
C25 C30 C31 123.4(4) . . ?
C29 C30 C31 116.6(4) . . ?
N5 C31 C30 125.1(4) . . ?
N5 C31 H31 117.5 . . ?
C30 C31 H31 117.5 . . ?
N5 C32 H32A 110.2 . . ?
N5 C32 H32B 110.2 . . ?
N5 C32 C33 107.4(3) . . ?
H32A C32 H32B 108.5 . . ?
C33 C32 H32A 110.2 . . ?
C33 C32 H32B 110.2 . . ?
N6 C33 C32 109.4(3) . . ?
N6 C33 H33A 109.8 . . ?
N6 C33 H33B 109.8 . . ?
C32 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
N6 C34 H34A 108.7 . . ?
N6 C34 H34B 108.7 . . ?
N6 C34 C35 114.2(3) . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C34 C35 H35A 108.3 . . ?
C34 C35 H35B 108.3 . . ?
C34 C35 C36 115.9(4) . . ?
H35A C35 H35B 107.4 . . ?
C36 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
N7 C36 C35 108.6(3) . . ?
N7 C36 H36A 110.0 . . ?
N7 C36 H36B 110.0 . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
N7 C37 H37 116.9 . . ?
N7 C37 C38 126.1(4) . . ?
C38 C37 H37 116.9 . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 C43 119.9(4) . . ?
C43 C38 C37 118.7(4) . . ?
O7 C39 C38 122.8(3) . . ?
O7 C39 C40 119.6(3) . . ?
C38 C39 C40 117.6(3) . . ?
C41 C40 C39 119.3(4) . . ?
O8 C40 C39 120.2(8) . . ?
O8 C40 C41 118.5(8) . . ?
O8A C40 C39 114.8(5) . . ?
O8A C40 C41 125.4(6) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 C40 122.4(4) . . ?
C42 C41 H41 118.8 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 C41 119.3(4) . . ?
C43 C42 H42 120.3 . . ?
C38 C43 H43 119.3 . . ?
C42 C43 C38 121.4(4) . . ?
C42 C43 H43 119.3 . . ?
C16 O4 C22 117.3(3) . . ?
O4 C22 H22A 110.1 . . ?
O4 C22 H22B 110.1 . . ?
O4 C22 C23 108.2(3) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 O1 C20 115.1(15) . . ?
O1 C20 H20A 110.2 . . ?
O1 C20 H20B 110.2 . . ?
O1 C20 C21 107.6(8) . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 H20A 110.2 . . ?
C21 C20 H20B 110.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C26 O5 C44 107.4(16) . . ?
O5 C44 H44A 109.6 . . ?
O5 C44 H44B 109.6 . . ?
O5 C44 C45 110.2(11) . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C40 O8 C46 111.5(11) . . ?
O8 C46 H46A 109.8 . . ?
O8 C46 H46B 109.8 . . ?
O8 C46 C47 109.6(10) . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 H46A 109.8 . . ?
C47 C46 H46B 109.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C2 O1A C20A 125(2) . . ?
O1A C20A H20C 109.9 . . ?
O1A C20A H20D 109.9 . . ?
O1A C20A C21A 109.1(12) . . ?
H20C C20A H20D 108.3 . . ?
C21A C20A H20C 109.9 . . ?
C21A C20A H20D 109.9 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C26 O5A C44A 119(3) . . ?
O5A C44A H44C 109.7 . . ?
O5A C44A H44D 109.7 . . ?
O5A C44A C45A 109.9(12) . . ?
H44C C44A H44D 108.2 . . ?
C45A C44A H44C 109.7 . . ?
C45A C44A H44D 109.7 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C40 O8A C46A 118.5(8) . . ?
O8A C46A H46C 109.8 . . ?
O8A C46A H46D 109.8 . . ?
O8A C46A C47A 109.4(7) . . ?
H46C C46A H46D 108.2 . . ?
C47A C46A H46C 109.8 . . ?
C47A C46A H46D 109.8 . . ?
C46A C47A H47D 109.5 . . ?
C46A C47A H47E 109.5 . . ?
C46A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 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 O2 C1 C2 -153.2(2) . . . . ?
Fe1 O2 C1 C6 29.4(4) . . . . ?
Fe1 O3 C15 C14 -9.0(4) . . . . ?
Fe1 O3 C15 C16 170.3(2) . . . . ?
Fe1 N1 C7 C6 -10.8(4) . . . . ?
Fe1 N1 C8 C9 69.2(3) . . . . ?
Fe1 N2 C10 C9 -53.8(4) . . . . ?
Fe1 N2 C11 C12 42.1(4) . . . . ?
Fe1 N3 C12 C11 39.1(4) . . . . ?
Fe1 N3 C13 C14 2.0(5) . . . . ?
O2 C1 C2 C3 178.3(3) . . . . ?
O2 C1 C2 O1 -5.5(14) . . . . ?
O2 C1 C2 O1A 7(2) . . . . ?
O2 C1 C6 C5 179.5(3) . . . . ?
O2 C1 C6 C7 9.2(5) . . . . ?
O3 C15 C16 C17 178.0(3) . . . . ?
O3 C15 C16 O4 -3.5(4) . . . . ?
N1 C8 C9 C10 -68.3(4) . . . . ?
N2 C11 C12 N3 -53.3(4) . . . . ?
N3 C13 C14 C15 1.7(6) . . . . ?
N3 C13 C14 C19 -178.2(3) . . . . ?
C1 C2 C3 C4 3.2(5) . . . . ?
C1 C2 O1 C20 -170.4(13) . . . . ?
C1 C2 O1A C20A -176(2) . . . . ?
C1 C6 C7 N1 -17.7(5) . . . . ?
C2 C1 C6 C5 2.0(5) . . . . ?
C2 C1 C6 C7 -168.2(3) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C2 O1 C20 C21 172(2) . . . . ?
C2 O1A C20A C21A 76(4) . . . . ?
C3 C2 O1 C20 6(3) . . . . ?
C3 C2 O1A C20A 14(4) . . . . ?
C3 C4 C5 C6 -2.3(6) . . . . ?
C4 C5 C6 C1 1.2(5) . . . . ?
C4 C5 C6 C7 171.7(3) . . . . ?
C5 C6 C7 N1 171.9(3) . . . . ?
C6 C1 C2 C3 -4.2(5) . . . . ?
C6 C1 C2 O1 172.1(13) . . . . ?
C6 C1 C2 O1A -175(2) . . . . ?
C7 N1 C8 C9 -106.7(3) . . . . ?
C8 N1 C7 C6 165.1(3) . . . . ?
C8 C9 C10 N2 62.7(4) . . . . ?
C10 N2 C11 C12 174.4(3) . . . . ?
C11 N2 C10 C9 -180.0(3) . . . . ?
C12 N3 C13 C14 179.9(3) . . . . ?
C13 N3 C12 C11 -139.0(4) . . . . ?
C13 C14 C15 O3 1.4(5) . . . . ?
C13 C14 C15 C16 -177.8(3) . . . . ?
C13 C14 C19 C18 179.5(4) . . . . ?
C14 C15 C16 C17 -2.8(5) . . . . ?
C14 C15 C16 O4 175.8(3) . . . . ?
C15 C14 C19 C18 -0.3(6) . . . . ?
C15 C16 C17 C18 1.8(5) . . . . ?
C15 C16 O4 C22 179.9(3) . . . . ?
C16 C17 C18 C19 0.0(6) . . . . ?
C16 O4 C22 C23 174.6(3) . . . . ?
C17 C16 O4 C22 -1.6(5) . . . . ?
C17 C18 C19 C14 -0.8(6) . . . . ?
C19 C14 C15 O3 -178.7(3) . . . . ?
C19 C14 C15 C16 2.0(5) . . . . ?
Fe2 O6 C25 C26 175.9(3) . . . . ?
Fe2 O6 C25 C30 -4.8(5) . . . . ?
Fe2 O7 C39 C38 -35.5(4) . . . . ?
Fe2 O7 C39 C40 147.5(3) . . . . ?
Fe2 N5 C31 C30 -4.6(5) . . . . ?
Fe2 N5 C32 C33 -35.7(4) . . . . ?
Fe2 N6 C33 C32 -40.8(4) . . . . ?
Fe2 N6 C34 C35 53.4(4) . . . . ?
Fe2 N7 C36 C35 -64.5(4) . . . . ?
Fe2 N7 C37 C38 10.0(5) . . . . ?
O6 C25 C26 C27 -179.5(4) . . . . ?
O6 C25 C26 O5 5.7(11) . . . . ?
O6 C25 C26 O5A -0.9(18) . . . . ?
O6 C25 C30 C29 -178.6(3) . . . . ?
O6 C25 C30 C31 3.2(6) . . . . ?
O7 Fe2 O6 C25 -88.8(3) . . . . ?
O7 C39 C40 C41 175.5(3) . . . . ?
O7 C39 C40 O8 11.9(8) . . . . ?
O7 C39 C40 O8A -11.9(7) . . . . ?
N5 Fe2 O6 C25 1.9(3) . . . . ?
N5 C32 C33 N6 50.1(4) . . . . ?
N6 Fe2 O6 C25 33.6(8) . . . . ?
N6 C34 C35 C36 -65.3(5) . . . . ?
N7 Fe2 O6 C25 -175.8(3) . . . . ?
N7 C37 C38 C39 17.9(6) . . . . ?
N7 C37 C38 C43 -172.6(3) . . . . ?
N8 Fe2 O6 C25 93.8(3) . . . . ?
C25 C26 C27 C28 -1.9(7) . . . . ?
C25 C26 O5 C44 -97.9(19) . . . . ?
C25 C26 O5A C44A -44(3) . . . . ?
C25 C30 C31 N5 1.7(6) . . . . ?
C26 C25 C30 C29 0.7(5) . . . . ?
C26 C25 C30 C31 -177.5(3) . . . . ?
C26 C27 C28 C29 0.7(8) . . . . ?
C26 O5 C44 C45 179(2) . . . . ?
C26 O5A C44A C45A -168(3) . . . . ?
C27 C26 O5 C44 87(2) . . . . ?
C27 C26 O5A C44A 134(2) . . . . ?
C27 C28 C29 C30 1.2(8) . . . . ?
C28 C29 C30 C25 -1.9(6) . . . . ?
C28 C29 C30 C31 176.4(4) . . . . ?
C29 C30 C31 N5 -176.5(4) . . . . ?
C30 C25 C26 C27 1.2(6) . . . . ?
C30 C25 C26 O5 -173.7(11) . . . . ?
C30 C25 C26 O5A 179.7(17) . . . . ?
C31 N5 C32 C33 146.8(3) . . . . ?
C32 N5 C31 C30 172.6(3) . . . . ?
C33 N6 C34 C35 179.2(3) . . . . ?
C34 N6 C33 C32 -172.1(3) . . . . ?
C34 C35 C36 N7 68.3(5) . . . . ?
C36 N7 C37 C38 -163.1(3) . . . . ?
C37 N7 C36 C35 108.7(4) . . . . ?
C37 C38 C39 O7 -5.4(5) . . . . ?
C37 C38 C39 C40 171.7(3) . . . . ?
C37 C38 C43 C42 -171.1(4) . . . . ?
C38 C39 C40 C41 -1.6(5) . . . . ?
C38 C39 C40 O8 -165.3(7) . . . . ?
C38 C39 C40 O8A 170.9(6) . . . . ?
C39 C38 C43 C42 -1.5(6) . . . . ?
C39 C40 C41 C42 0.1(6) . . . . ?
C39 C40 O8 C46 -68.8(16) . . . . ?
C39 C40 O8A C46A 174.8(7) . . . . ?
C40 C41 C42 C43 0.8(7) . . . . ?
C40 O8 C46 C47 -145.2(16) . . . . ?
C40 O8A C46A C47A 175.2(11) . . . . ?
C41 C40 O8 C46 127.3(12) . . . . ?
C41 C40 O8A C46A -13.2(13) . . . . ?
C41 C42 C43 C38 -0.1(6) . . . . ?
C43 C38 C39 O7 -174.8(3) . . . . ?
C43 C38 C39 C40 2.3(5) . . . . ?
O4 C16 C17 C18 -176.6(3) . . . . ?
O1 C2 C3 C4 -172.8(15) . . . . ?
O5 C26 C27 C28 172.3(12) . . . . ?
O8 C40 C41 C42 164.1(8) . . . . ?
O1A C2 C3 C4 173(2) . . . . ?
O5A C26 C27 C28 179.4(16) . . . . ?
O8A C40 C41 C42 -171.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
