# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_mj23639_0m
_database_code_depnum_ccdc_archive 'CCDC 2388893'
loop_
_audit_author_name
_audit_author_address
'Liang Deng'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2025-02-03 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;
_audit_creation_date             2025-02-03
_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         'C60 H96 Fe2 N8 S2'
_chemical_formula_sum            'C60 H96 Fe2 N8 S2'
_chemical_formula_weight         1105.26
_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 0.0137 0.0067 '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 -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   18.2092(5)
_cell_length_b                   23.0253(6)
_cell_length_c                   17.5429(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.991(2)
_cell_angle_gamma                90
_cell_volume                     7337.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      54.397
_cell_measurement_theta_min      4.000
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.812
_exptl_absorpt_coefficient_mu    2.718
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1478 before and 0.0827 after correction.
The Ratio of minimum to maximum transmission is 0.5441.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35615
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.044
_diffrn_reflns_theta_min         2.696
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995994
_diffrn_source_voltage           69.79
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5116
_reflns_number_total             6973
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6973
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.110
_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)+(0.1091P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1808
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C13, C14
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Ternary CH refined with riding coordinates:
 C5(H5), C11(H11), C19(H19), C25(H25)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,
 H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
  C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C17(H17), C18(H18)
;
_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 0.46902(2) 0.26748(2) 0.31663(2) 0.03644(16) Uani 1 1 d . . . . .
S1 S 0.500000 0.34610(4) 0.250000 0.0407(2) Uani 1 2 d S T P . .
S2 S 0.500000 0.18885(4) 0.250000 0.0410(2) Uani 1 2 d S T P . .
N1 N 0.51676(14) 0.31799(11) 0.47350(14) 0.0561(7) Uani 1 1 d . . . . .
N2 N 0.58303(15) 0.24174(12) 0.45816(15) 0.0539(6) Uani 1 1 d . . . . .
N3 N 0.32382(14) 0.21739(12) 0.36434(15) 0.0559(7) Uani 1 1 d . . . . .
N4 N 0.29790(13) 0.29701(12) 0.30517(15) 0.0545(6) Uani 1 1 d . . . . .
C1 C 0.52304(16) 0.27131(12) 0.42618(16) 0.0444(7) Uani 1 1 d . . . . .
C2 C 0.35674(16) 0.26456(12) 0.33356(16) 0.0452(7) Uani 1 1 d . . . . .
C3 C 0.5733(2) 0.31866(19) 0.5308(2) 0.0810(12) Uani 1 1 d . . . . .
H3 H 0.581635 0.347473 0.569196 0.097 Uiso 1 1 calc R U . . .
C4 C 0.6135(2) 0.27120(18) 0.5217(2) 0.0780(12) Uani 1 1 d . . . . .
H4 H 0.655486 0.259578 0.553114 0.094 Uiso 1 1 calc R U . . .
C5 C 0.45741(17) 0.36081(13) 0.46442(17) 0.0501(7) Uani 1 1 d . . . . .
H5 H 0.422552 0.347106 0.421619 0.060 Uiso 1 1 calc R U . . .
C6 C 0.48404(19) 0.41972(14) 0.44270(18) 0.0602(9) Uani 1 1 d . . . . .
H6A H 0.509943 0.416737 0.395078 0.072 Uiso 1 1 calc R U . . .
H6B H 0.519440 0.434509 0.483527 0.072 Uiso 1 1 calc R U . . .
C7 C 0.4207(2) 0.46162(14) 0.43086(19) 0.0646(9) Uani 1 1 d . . . . .
H7A H 0.388727 0.449243 0.385806 0.078 Uiso 1 1 calc R U . . .
H7B H 0.440111 0.500689 0.420026 0.078 Uiso 1 1 calc R U . . .
C8 C 0.3749(2) 0.46520(14) 0.4999(2) 0.0658(9) Uani 1 1 d . . . . .
H8A H 0.331454 0.490242 0.487589 0.079 Uiso 1 1 calc R U . . .
H8B H 0.404545 0.483065 0.543114 0.079 Uiso 1 1 calc R U . . .
C9 C 0.3493(2) 0.40499(14) 0.5231(2) 0.0692(10) Uani 1 1 d . . . . .
H9A H 0.323244 0.408096 0.570668 0.083 Uiso 1 1 calc R U . . .
H9B H 0.314245 0.389296 0.482580 0.083 Uiso 1 1 calc R U . . .
C10 C 0.4143(2) 0.36357(14) 0.5360(2) 0.0626(9) Uani 1 1 d . . . . .
H10A H 0.396223 0.324322 0.548129 0.075 Uiso 1 1 calc R U . . .
H10B H 0.446984 0.377134 0.579855 0.075 Uiso 1 1 calc R U . . .
C11 C 0.60993(18) 0.18712(14) 0.42874(17) 0.0572(8) Uani 1 1 d . . . . .
H11 H 0.568955 0.169996 0.395058 0.069 Uiso 1 1 calc R U . . .
C12 C 0.6288(3) 0.14294(18) 0.4937(2) 0.0869(13) Uani 1 1 d . . . . .
H12A H 0.668238 0.158928 0.529367 0.104 Uiso 1 1 calc R U . . .
H12B H 0.584803 0.136283 0.522741 0.104 Uiso 1 1 calc R U . . .
C13 C 0.6541(3) 0.08540(18) 0.4611(3) 0.1065(15) Uani 1 1 d . U . . .
H13A H 0.669179 0.058735 0.503600 0.128 Uiso 1 1 calc R U . . .
H13B H 0.612524 0.067235 0.430458 0.128 Uiso 1 1 calc R U . . .
C14 C 0.7180(3) 0.09395(18) 0.4113(3) 0.0977(13) Uani 1 1 d . U . . .
H14A H 0.761723 0.107331 0.443228 0.117 Uiso 1 1 calc R U . . .
H14B H 0.730410 0.056444 0.387757 0.117 Uiso 1 1 calc R U . . .
C15 C 0.6993(3) 0.1374(2) 0.3501(3) 0.1018(15) Uani 1 1 d . . . . .
H15A H 0.660209 0.121368 0.314096 0.122 Uiso 1 1 calc R U . . .
H15B H 0.743256 0.144520 0.321227 0.122 Uiso 1 1 calc R U . . .
C16 C 0.6732(2) 0.19469(17) 0.3814(2) 0.0793(11) Uani 1 1 d . . . . .
H16A H 0.714281 0.213051 0.412659 0.095 Uiso 1 1 calc R U . . .
H16B H 0.659027 0.221079 0.338375 0.095 Uiso 1 1 calc R U . . .
C17 C 0.2479(2) 0.22074(19) 0.3536(3) 0.0800(12) Uani 1 1 d . . . . .
H17 H 0.213771 0.192914 0.369811 0.096 Uiso 1 1 calc R U . . .
C18 C 0.2316(2) 0.26940(19) 0.3170(3) 0.0801(12) Uani 1 1 d . . . . .
H18 H 0.183648 0.283112 0.301461 0.096 Uiso 1 1 calc R U . . .
C19 C 0.36520(18) 0.17281(13) 0.40834(17) 0.0561(8) Uani 1 1 d . . . . .
H19 H 0.418691 0.181246 0.404504 0.067 Uiso 1 1 calc R U . . .
C20 C 0.3509(2) 0.11263(15) 0.3764(2) 0.0724(10) Uani 1 1 d . . . . .
H20A H 0.365207 0.110912 0.323056 0.087 Uiso 1 1 calc R U . . .
H20B H 0.297736 0.103571 0.376359 0.087 Uiso 1 1 calc R U . . .
C21 C 0.3952(2) 0.06803(16) 0.4251(3) 0.0828(12) Uani 1 1 d . . . . .
H21A H 0.383087 0.028518 0.405864 0.099 Uiso 1 1 calc R U . . .
H21B H 0.448431 0.074618 0.420140 0.099 Uiso 1 1 calc R U . . .
C22 C 0.3795(3) 0.07183(18) 0.5078(3) 0.0932(13) Uani 1 1 d . . . . .
H22A H 0.411238 0.043990 0.537854 0.112 Uiso 1 1 calc R U . . .
H22B H 0.327550 0.061049 0.513623 0.112 Uiso 1 1 calc R U . . .
C23 C 0.3933(3) 0.13221(17) 0.5383(2) 0.0858(12) Uani 1 1 d . . . . .
H23A H 0.380209 0.133861 0.592047 0.103 Uiso 1 1 calc R U . . .
H23B H 0.446388 0.141264 0.537371 0.103 Uiso 1 1 calc R U . . .
C24 C 0.3500(2) 0.17672(15) 0.49295(19) 0.0683(10) Uani 1 1 d . . . . .
H24A H 0.363239 0.215916 0.512575 0.082 Uiso 1 1 calc R U . . .
H24B H 0.296805 0.170638 0.498661 0.082 Uiso 1 1 calc R U . . .
C25 C 0.30508(17) 0.35279(13) 0.26568(17) 0.0525(7) Uani 1 1 d . . . . .
H25 H 0.354952 0.368836 0.281090 0.063 Uiso 1 1 calc R U . . .
C26 C 0.2480(2) 0.39629(16) 0.2904(2) 0.0709(10) Uani 1 1 d . . . . .
H26A H 0.197829 0.381337 0.276509 0.085 Uiso 1 1 calc R U . . .
H26B H 0.253362 0.401312 0.346555 0.085 Uiso 1 1 calc R U . . .
C27 C 0.2582(2) 0.45432(18) 0.2517(2) 0.0865(12) Uani 1 1 d . . . . .
H27A H 0.306634 0.470721 0.269509 0.104 Uiso 1 1 calc R U . . .
H27B H 0.219642 0.481576 0.266510 0.104 Uiso 1 1 calc R U . . .
C28 C 0.2540(2) 0.44871(18) 0.1640(2) 0.0845(12) Uani 1 1 d . . . . .
H28A H 0.203604 0.437115 0.145189 0.101 Uiso 1 1 calc R U . . .
H28B H 0.265011 0.486703 0.140972 0.101 Uiso 1 1 calc R U . . .
C29 C 0.3089(2) 0.40355(16) 0.1402(2) 0.0708(10) Uani 1 1 d . . . . .
H29A H 0.302602 0.397941 0.084191 0.085 Uiso 1 1 calc R U . . .
H29B H 0.359528 0.418052 0.152742 0.085 Uiso 1 1 calc R U . . .
C30 C 0.29960(19) 0.34574(15) 0.17947(18) 0.0607(9) Uani 1 1 d . . . . .
H30A H 0.338118 0.318477 0.164538 0.073 Uiso 1 1 calc R U . . .
H30B H 0.251038 0.329029 0.162716 0.073 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 Fe1 2.6655(7) 2_655 ?
Fe1 S1 2.2479(8) . ?
Fe1 S2 2.2482(8) . ?
Fe1 C1 2.099(3) . ?
Fe1 C2 2.087(3) . ?
N1 C1 1.368(4) . ?
N1 C3 1.387(4) . ?
N1 C5 1.463(4) . ?
N2 C1 1.374(4) . ?
N2 C4 1.387(4) . ?
N2 C11 1.457(4) . ?
N3 C2 1.370(4) . ?
N3 C17 1.384(5) . ?
N3 C19 1.462(4) . ?
N4 C2 1.371(4) . ?
N4 C18 1.393(4) . ?
N4 C25 1.470(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.331(5) . ?
C4 H4 0.9500 . ?
C5 H5 1.0000 . ?
C5 C6 1.499(4) . ?
C5 C10 1.528(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.507(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.519(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.527(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.525(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C11 C12 1.549(5) . ?
C11 C16 1.477(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.527(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.516(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.490(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.517(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.316(6) . ?
C18 H18 0.9500 . ?
C19 H19 1.0000 . ?
C19 C20 1.510(4) . ?
C19 C24 1.531(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.530(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.501(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.504(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.489(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.528(4) . ?
C25 C30 1.517(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.516(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.540(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.521(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.514(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

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
S1 Fe1 Fe1 53.638(16) . 2_655 ?
S1 Fe1 S2 107.28(2) . . ?
S2 Fe1 Fe1 53.643(16) . 2_655 ?
C1 Fe1 Fe1 127.09(8) . 2_655 ?
C1 Fe1 S1 108.89(7) . . ?
C1 Fe1 S2 113.04(8) . . ?
C2 Fe1 Fe1 127.11(8) . 2_655 ?
C2 Fe1 S1 112.56(8) . . ?
C2 Fe1 S2 109.37(7) . . ?
C2 Fe1 C1 105.80(11) . . ?
Fe1 S1 Fe1 72.72(3) . 2_655 ?
Fe1 S2 Fe1 72.71(3) 2_655 . ?
C1 N1 C3 111.1(3) . . ?
C1 N1 C5 123.8(2) . . ?
C3 N1 C5 125.2(3) . . ?
C1 N2 C4 110.3(3) . . ?
C1 N2 C11 124.1(2) . . ?
C4 N2 C11 125.6(3) . . ?
C2 N3 C17 111.3(3) . . ?
C2 N3 C19 122.8(2) . . ?
C17 N3 C19 125.8(3) . . ?
C2 N4 C18 111.2(3) . . ?
C2 N4 C25 123.7(2) . . ?
C18 N4 C25 125.1(3) . . ?
N1 C1 Fe1 122.4(2) . . ?
N1 C1 N2 103.9(2) . . ?
N2 C1 Fe1 131.4(2) . . ?
N3 C2 Fe1 122.8(2) . . ?
N3 C2 N4 102.9(3) . . ?
N4 C2 Fe1 132.8(2) . . ?
N1 C3 H3 126.6 . . ?
C4 C3 N1 106.9(3) . . ?
C4 C3 H3 126.6 . . ?
N2 C4 H4 126.1 . . ?
C3 C4 N2 107.8(3) . . ?
C3 C4 H4 126.1 . . ?
N1 C5 H5 107.1 . . ?
N1 C5 C6 112.8(3) . . ?
N1 C5 C10 110.9(3) . . ?
C6 C5 H5 107.1 . . ?
C6 C5 C10 111.4(2) . . ?
C10 C5 H5 107.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 C7 110.9(3) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C6 C7 C8 112.5(3) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.0(3) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.0(3) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C5 C10 H10A 109.7 . . ?
C5 C10 H10B 109.7 . . ?
C9 C10 C5 110.0(3) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 H11 107.1 . . ?
N2 C11 C12 111.6(3) . . ?
N2 C11 C16 113.1(3) . . ?
C12 C11 H11 107.1 . . ?
C16 C11 H11 107.1 . . ?
C16 C11 C12 110.5(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.5(3) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 111.6(4) . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.9(4) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C14 C15 C16 112.6(4) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C11 C16 C15 112.2(3) . . ?
C11 C16 H16A 109.2 . . ?
C11 C16 H16B 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
N3 C17 H17 126.2 . . ?
C18 C17 N3 107.7(3) . . ?
C18 C17 H17 126.2 . . ?
N4 C18 H18 126.5 . . ?
C17 C18 N4 107.0(3) . . ?
C17 C18 H18 126.5 . . ?
N3 C19 H19 107.3 . . ?
N3 C19 C20 112.3(3) . . ?
N3 C19 C24 110.4(3) . . ?
C20 C19 H19 107.3 . . ?
C20 C19 C24 112.0(3) . . ?
C24 C19 H19 107.3 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C19 C20 C21 109.8(3) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 C20 111.8(4) . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C21 C22 C23 111.0(3) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 112.2(4) . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C23 C24 C19 110.6(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
N4 C25 H25 107.7 . . ?
N4 C25 C26 110.8(3) . . ?
N4 C25 C30 112.0(3) . . ?
C26 C25 H25 107.7 . . ?
C30 C25 H25 107.7 . . ?
C30 C25 C26 110.7(3) . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 C25 110.1(3) . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C26 C27 C28 112.0(3) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
C29 C28 C27 110.1(3) . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C28 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C28 112.3(3) . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C25 C30 H30A 109.4 . . ?
C25 C30 H30B 109.4 . . ?
C29 C30 C25 111.0(3) . . ?
C29 C30 H30A 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?

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
N1 C3 C4 N2 1.2(5) . . . . ?
N1 C5 C6 C7 177.7(2) . . . . ?
N1 C5 C10 C9 -175.7(2) . . . . ?
N2 C11 C12 C13 177.9(3) . . . . ?
N2 C11 C16 C15 -178.8(3) . . . . ?
N3 C17 C18 N4 -0.5(5) . . . . ?
N3 C19 C20 C21 -179.6(3) . . . . ?
N3 C19 C24 C23 -178.8(3) . . . . ?
N4 C25 C26 C27 177.6(3) . . . . ?
N4 C25 C30 C29 -178.7(3) . . . . ?
C1 N1 C3 C4 -2.5(4) . . . . ?
C1 N1 C5 C6 -113.0(3) . . . . ?
C1 N1 C5 C10 121.2(3) . . . . ?
C1 N2 C4 C3 0.5(5) . . . . ?
C1 N2 C11 C12 -135.5(3) . . . . ?
C1 N2 C11 C16 99.2(4) . . . . ?
C2 N3 C17 C18 -0.4(5) . . . . ?
C2 N3 C19 C20 -124.9(3) . . . . ?
C2 N3 C19 C24 109.3(3) . . . . ?
C2 N4 C18 C17 1.2(5) . . . . ?
C2 N4 C25 C26 -139.0(3) . . . . ?
C2 N4 C25 C30 96.8(3) . . . . ?
C3 N1 C1 Fe1 -161.6(3) . . . . ?
C3 N1 C1 N2 2.8(3) . . . . ?
C3 N1 C5 C6 67.7(4) . . . . ?
C3 N1 C5 C10 -58.1(4) . . . . ?
C4 N2 C1 Fe1 160.3(3) . . . . ?
C4 N2 C1 N1 -2.0(4) . . . . ?
C4 N2 C11 C12 44.4(5) . . . . ?
C4 N2 C11 C16 -80.9(4) . . . . ?
C5 N1 C1 Fe1 19.0(4) . . . . ?
C5 N1 C1 N2 -176.6(3) . . . . ?
C5 N1 C3 C4 176.9(3) . . . . ?
C5 C6 C7 C8 55.0(3) . . . . ?
C6 C5 C10 C9 57.7(4) . . . . ?
C6 C7 C8 C9 -53.8(4) . . . . ?
C7 C8 C9 C10 54.3(4) . . . . ?
C8 C9 C10 C5 -56.1(4) . . . . ?
C10 C5 C6 C7 -56.9(4) . . . . ?
C11 N2 C1 Fe1 -19.8(4) . . . . ?
C11 N2 C1 N1 177.8(3) . . . . ?
C11 N2 C4 C3 -179.3(3) . . . . ?
C11 C12 C13 C14 55.1(5) . . . . ?
C12 C11 C16 C15 55.2(4) . . . . ?
C12 C13 C14 C15 -54.6(5) . . . . ?
C13 C14 C15 C16 54.2(6) . . . . ?
C14 C15 C16 C11 -55.8(6) . . . . ?
C16 C11 C12 C13 -55.3(5) . . . . ?
C17 N3 C2 Fe1 -166.3(3) . . . . ?
C17 N3 C2 N4 1.1(3) . . . . ?
C17 N3 C19 C20 60.9(4) . . . . ?
C17 N3 C19 C24 -64.9(4) . . . . ?
C18 N4 C2 Fe1 164.2(3) . . . . ?
C18 N4 C2 N3 -1.4(4) . . . . ?
C18 N4 C25 C26 42.8(4) . . . . ?
C18 N4 C25 C30 -81.4(4) . . . . ?
C19 N3 C2 Fe1 18.7(4) . . . . ?
C19 N3 C2 N4 -173.9(3) . . . . ?
C19 N3 C17 C18 174.4(3) . . . . ?
C19 C20 C21 C22 55.3(4) . . . . ?
C20 C19 C24 C23 55.3(4) . . . . ?
C20 C21 C22 C23 -55.8(5) . . . . ?
C21 C22 C23 C24 56.2(5) . . . . ?
C22 C23 C24 C19 -55.3(4) . . . . ?
C24 C19 C20 C21 -54.7(4) . . . . ?
C25 N4 C2 Fe1 -14.2(4) . . . . ?
C25 N4 C2 N3 -179.8(3) . . . . ?
C25 N4 C18 C17 179.6(3) . . . . ?
C25 C26 C27 C28 56.6(4) . . . . ?
C26 C25 C30 C29 57.2(4) . . . . ?
C26 C27 C28 C29 -54.6(5) . . . . ?
C27 C28 C29 C30 53.9(5) . . . . ?
C28 C29 C30 C25 -56.0(4) . . . . ?
C30 C25 C26 C27 -57.5(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.266 0.250 549.3 5.0 ?
2 0.000 -0.266 0.750 549.3 4.8 ?
3 0.500 0.234 0.750 549.3 4.8 ?
4 0.500 0.766 0.250 549.3 5.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_mj23746_0m
_database_code_depnum_ccdc_archive 'CCDC 2388894'
loop_
_audit_author_name
_audit_author_address
'Liang Deng'
;University of Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-10-05 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-12-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H96 Fe2 N8 S2, C24 H20 B'
_chemical_formula_sum            'C84 H116 B Fe2 N8 S2'
_chemical_formula_weight         1424.47
_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 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   24.6146(4)
_cell_length_b                   13.8721(2)
_cell_length_c                   27.6794(5)
_cell_angle_alpha                90
_cell_angle_beta                 116.2260(10)
_cell_angle_gamma                90
_cell_volume                     8478.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      55.043
_cell_measurement_theta_min      3.938
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.684
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1243 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.6616.
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    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            102247
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.028
_diffrn_reflns_theta_min         3.175
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13844
_reflns_number_total             16114
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.534
_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     919
_refine_ls_number_reflns         16114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.053
_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)+(0.0636P)²+2.7514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: H10(0.5) H10A(0.5) C11(0.5) H11A(0.5) H11B(0.5) C12(0.5) H12A(0.5)
 H12B(0.5) C13(0.5) H13A(0.5) H13B(0.5) C14(0.5) H14A(0.5) H14B(0.5) C15(0.5)
 H15A(0.5) H15B(0.5) C16(0.5) H16A(0.5) H16B(0.5) C17(0.5) H17A(0.5) H17B(0.5)
 C18(0.5) H18A(0.5) H18B(0.5) C19(0.5) H19A(0.5) H19B(0.5) C20(0.5) H20A(0.5)
 H20B(0.5)
3.a Ternary CH refined with riding coordinates:
 C10(H10), C10(H10A), C21(H21), C24(H24), C30(H30), C39(H39), C45(H45),
 C54(H54), C60(H60)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
  C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
  C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,
 H49B), C50(H50A,H50B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
 C58(H58A,H58B), C59(H59A,H59B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
  C64(H64A,H64B), C65(H65A,H65B)
3.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C36(H36), C37(H37), C38(H38), C51(H51), C52(H52),
 C53(H53), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C73(H73), C74(H74),
  C75(H75), C76(H76), C77(H77), C79(H79), C80(H80), C81(H81), C82(H82),
 C83(H83), C85(H85), C86(H86), C87(H87), C88(H88), C89(H89)
;
_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 0.21954(2) 0.80686(2) 0.43921(2) 0.02287(7) Uani 1 1 d . . . . .
Fe2 Fe 0.29915(2) 0.75065(2) 0.53801(2) 0.02470(7) Uani 1 1 d . . . . .
S1 S 0.23549(2) 0.87470(3) 0.51573(2) 0.02717(10) Uani 1 1 d . . . . .
S2 S 0.28533(2) 0.68762(3) 0.45950(2) 0.03151(11) Uani 1 1 d . . . . .
N1 N 0.24331(7) 0.57711(11) 0.57709(6) 0.0309(3) Uani 1 1 d . . . . .
N2 N 0.27721(8) 0.69192(12) 0.63436(7) 0.0353(4) Uani 1 1 d . . . . .
N3 N 0.41774(7) 0.87699(13) 0.59782(7) 0.0397(4) Uani 1 1 d . . . . .
N4 N 0.43694(7) 0.72636(14) 0.59799(8) 0.0428(4) Uani 1 1 d . . . . .
N5 N 0.11758(7) 0.68062(11) 0.35729(6) 0.0293(3) Uani 1 1 d . . . . .
N6 N 0.08854(6) 0.72661(11) 0.41623(6) 0.0265(3) Uani 1 1 d . . . . .
N7 N 0.18619(8) 0.98410(12) 0.36391(7) 0.0370(4) Uani 1 1 d . . . . .
N8 N 0.27489(8) 0.93796(13) 0.37753(8) 0.0431(4) Uani 1 1 d . . . . .
C1 C 0.13297(8) 0.74039(12) 0.40017(7) 0.0245(4) Uani 1 1 d . . . . .
C2 C 0.22827(9) 0.91477(13) 0.38929(8) 0.0311(4) Uani 1 1 d . . . . .
C3 C 0.27610(8) 0.66045(13) 0.58754(7) 0.0280(4) Uani 1 1 d . . . . .
C4 C 0.39008(9) 0.78887(14) 0.58372(8) 0.0332(4) Uani 1 1 d . . . . .
C5 C 0.26612(11) 0.85287(17) 0.66696(10) 0.0484(5) Uani 1 1 d . . . . .
H5A H 0.246029 0.825388 0.687923 0.058 Uiso 1 1 calc R U . . .
H5B H 0.234431 0.868447 0.630440 0.058 Uiso 1 1 calc R U . . .
C6 C 0.29974(12) 0.94457(18) 0.69422(11) 0.0578(6) Uani 1 1 d . . . . .
H6A H 0.315809 0.975967 0.671091 0.069 Uiso 1 1 calc R U . . .
H6B H 0.271193 0.989893 0.698656 0.069 Uiso 1 1 calc R U . . .
C7 C 0.35159(14) 0.9230(2) 0.74892(11) 0.0694(8) Uani 1 1 d . . . . .
H7A H 0.335005 0.900011 0.773582 0.083 Uiso 1 1 calc R U . . .
H7B H 0.374595 0.982932 0.764193 0.083 Uiso 1 1 calc R U . . .
C8 C 0.39405(12) 0.8471(2) 0.74519(11) 0.0665(8) Uani 1 1 d . . . . .
H8A H 0.425363 0.831355 0.781838 0.080 Uiso 1 1 calc R U . . .
H8B H 0.414731 0.873342 0.724428 0.080 Uiso 1 1 calc R U . . .
C9 C 0.35972(11) 0.75498(18) 0.71780(10) 0.0520(6) Uani 1 1 d . . . . .
H9A H 0.387961 0.708467 0.713790 0.062 Uiso 1 1 calc R U . . .
H9B H 0.342464 0.724728 0.740344 0.062 Uiso 1 1 calc R U . . .
C10 C 0.23149(10) 0.51254(14) 0.53123(9) 0.0422(5) Uani 1 1 d . . . . .
H10 H 0.259291 0.531362 0.515240 0.051 Uiso 0.5 1 calc R U P A 1
H10A H 0.224017 0.558780 0.501224 0.051 Uiso 0.5 1 calc R U P B 2
C11 C 0.17327(19) 0.5126(3) 0.49071(16) 0.0323(8) Uani 0.5 1 d . . P C 1
H11A H 0.163683 0.577512 0.474175 0.039 Uiso 0.5 1 calc R U P C 1
H11B H 0.144816 0.498873 0.506295 0.039 Uiso 0.5 1 calc R U P C 1
C12 C 0.1641(3) 0.4383(4) 0.4472(2) 0.0510(15) Uani 0.5 1 d . . P C 1
H12A H 0.191141 0.453177 0.430298 0.061 Uiso 0.5 1 calc R U P C 1
H12B H 0.121707 0.441125 0.418851 0.061 Uiso 0.5 1 calc R U P C 1
C13 C 0.1779(4) 0.3366(5) 0.4717(3) 0.0527(18) Uani 0.5 1 d . . P C 1
H13A H 0.172420 0.288854 0.443351 0.063 Uiso 0.5 1 calc R U P C 1
H13B H 0.149464 0.320364 0.486992 0.063 Uiso 0.5 1 calc R U P C 1
C14 C 0.2436(2) 0.3326(3) 0.5164(2) 0.0519(13) Uani 0.5 1 d . . P C 1
H14A H 0.252254 0.267251 0.532416 0.062 Uiso 0.5 1 calc R U P C 1
H14B H 0.271970 0.345627 0.500627 0.062 Uiso 0.5 1 calc R U P C 1
C15 C 0.25305(19) 0.4065(3) 0.55990(18) 0.0393(9) Uani 0.5 1 d . . P C 1
H15A H 0.296316 0.408585 0.586240 0.047 Uiso 0.5 1 calc R U P C 1
H15B H 0.228981 0.388669 0.579264 0.047 Uiso 0.5 1 calc R U P C 1
C16 C 0.2772(2) 0.4546(4) 0.5309(2) 0.0494(11) Uani 0.5 1 d . . P C 2
H16A H 0.290926 0.410840 0.562389 0.059 Uiso 0.5 1 calc R U P C 2
H16B H 0.311902 0.496324 0.535888 0.059 Uiso 0.5 1 calc R U P C 2
C17 C 0.2610(3) 0.3939(4) 0.4808(2) 0.0594(13) Uani 0.5 1 d . . P C 2
H17A H 0.294949 0.349813 0.486622 0.071 Uiso 0.5 1 calc R U P C 2
H17B H 0.254588 0.436471 0.450077 0.071 Uiso 0.5 1 calc R U P C 2
C18 C 0.2031(4) 0.3345(6) 0.4674(3) 0.0562(18) Uani 0.5 1 d . . P C 2
H18A H 0.192539 0.296920 0.434079 0.067 Uiso 0.5 1 calc R U P C 2
H18B H 0.210056 0.288839 0.497091 0.067 Uiso 0.5 1 calc R U P C 2
C19 C 0.1530(3) 0.4011(5) 0.4601(3) 0.0576(15) Uani 0.5 1 d . . P C 2
H19A H 0.115483 0.363641 0.451055 0.069 Uiso 0.5 1 calc R U P C 2
H19B H 0.145568 0.445496 0.429812 0.069 Uiso 0.5 1 calc R U P C 2
C20 C 0.1684(2) 0.4598(4) 0.5116(2) 0.0541(12) Uani 0.5 1 d . . P C 2
H20A H 0.169573 0.416288 0.540385 0.065 Uiso 0.5 1 calc R U P C 2
H20B H 0.136295 0.508347 0.504629 0.065 Uiso 0.5 1 calc R U P C 2
C21 C 0.30933(9) 0.77946(15) 0.66291(8) 0.0364(4) Uani 1 1 d . . . . .
H21 H 0.328435 0.809110 0.641232 0.044 Uiso 1 1 calc R U . . .
C22 C 0.47995(11) 0.8673(2) 0.61915(13) 0.0664(8) Uani 1 1 d . . . . .
H22 H 0.508752 0.918103 0.631469 0.080 Uiso 1 1 calc R U . . .
C23 C 0.49212(10) 0.7741(2) 0.61928(13) 0.0655(8) Uani 1 1 d . . . . .
H23 H 0.531063 0.745650 0.631571 0.079 Uiso 1 1 calc R U . . .
C24 C 0.43004(10) 0.62108(16) 0.59489(10) 0.0480(6) Uani 1 1 d . . . . .
H24 H 0.385817 0.606607 0.580331 0.058 Uiso 1 1 calc R U . . .
C25 C 0.45200(13) 0.5773(2) 0.55701(12) 0.0682(8) Uani 1 1 d . . . . .
H25A H 0.495098 0.594192 0.568905 0.082 Uiso 1 1 calc R U . . .
H25B H 0.428378 0.603774 0.520376 0.082 Uiso 1 1 calc R U . . .
C26 C 0.44503(17) 0.4666(2) 0.55559(16) 0.0931(11) Uani 1 1 d . . . . .
H26A H 0.401445 0.449933 0.538489 0.112 Uiso 1 1 calc R U . . .
H26B H 0.463435 0.438649 0.533375 0.112 Uiso 1 1 calc R U . . .
C27 C 0.47505(15) 0.4230(2) 0.61175(16) 0.0896(11) Uani 1 1 d . . . . .
H27A H 0.466932 0.352845 0.609330 0.107 Uiso 1 1 calc R U . . .
H27B H 0.519421 0.432255 0.626973 0.107 Uiso 1 1 calc R U . . .
C28 C 0.45240(15) 0.4678(2) 0.64853(16) 0.0865(11) Uani 1 1 d . . . . .
H28A H 0.474471 0.440213 0.685097 0.104 Uiso 1 1 calc R U . . .
H28B H 0.408825 0.453012 0.635432 0.104 Uiso 1 1 calc R U . . .
C29 C 0.46141(14) 0.5766(2) 0.65095(12) 0.0685(8) Uani 1 1 d . . . . .
H29A H 0.505255 0.591369 0.666930 0.082 Uiso 1 1 calc R U . . .
H29B H 0.444752 0.605335 0.674336 0.082 Uiso 1 1 calc R U . . .
C30 C 0.38535(10) 0.96933(15) 0.58983(9) 0.0408(5) Uani 1 1 d . . . . .
H30 H 0.345431 0.955242 0.589679 0.049 Uiso 1 1 calc R U . . .
C31 C 0.37232(11) 1.01328(19) 0.53569(10) 0.0549(6) Uani 1 1 d . . . . .
H31A H 0.349006 0.966909 0.506691 0.066 Uiso 1 1 calc R U . . .
H31B H 0.410958 1.026796 0.534044 0.066 Uiso 1 1 calc R U . . .
C32 C 0.33639(16) 1.1064(2) 0.52691(14) 0.0783(9) Uani 1 1 d . . . . .
H32A H 0.330077 1.135611 0.492187 0.094 Uiso 1 1 calc R U . . .
H32B H 0.296150 1.091883 0.525098 0.094 Uiso 1 1 calc R U . . .
C33 C 0.3695(2) 1.1775(2) 0.57229(17) 0.1007(13) Uani 1 1 d . . . . .
H33A H 0.408163 1.196473 0.572019 0.121 Uiso 1 1 calc R U . . .
H33B H 0.344573 1.236190 0.566565 0.121 Uiso 1 1 calc R U . . .
C34 C 0.38231(17) 1.1337(2) 0.62614(15) 0.0866(10) Uani 1 1 d . . . . .
H34A H 0.343562 1.120076 0.627569 0.104 Uiso 1 1 calc R U . . .
H34B H 0.405360 1.180234 0.655114 0.104 Uiso 1 1 calc R U . . .
C35 C 0.41866(13) 1.04012(19) 0.63555(11) 0.0621(7) Uani 1 1 d . . . . .
H35A H 0.459041 1.054445 0.637642 0.075 Uiso 1 1 calc R U . . .
H35B H 0.424567 1.010957 0.670179 0.075 Uiso 1 1 calc R U . . .
C36 C 0.24458(12) 0.63188(18) 0.65156(9) 0.0504(6) Uani 1 1 d . . . . .
H36 H 0.238210 0.640248 0.682742 0.061 Uiso 1 1 calc R U . . .
C37 C 0.06542(9) 0.62949(15) 0.34765(8) 0.0358(4) Uani 1 1 d . . . . .
H37 H 0.046007 0.583168 0.320041 0.043 Uiso 1 1 calc R U . . .
C38 C 0.04756(8) 0.65778(14) 0.38465(8) 0.0343(4) Uani 1 1 d . . . . .
H38 H 0.013289 0.634925 0.388480 0.041 Uiso 1 1 calc R U . . .
C39 C 0.08374(8) 0.77716(13) 0.46133(7) 0.0260(4) Uani 1 1 d . . . . .
H39 H 0.112054 0.833409 0.471784 0.031 Uiso 1 1 calc R U . . .
C40 C 0.01970(8) 0.81572(14) 0.44347(8) 0.0327(4) Uani 1 1 d . . . . .
H40A H -0.009594 0.761845 0.429974 0.039 Uiso 1 1 calc R U . . .
H40B H 0.009967 0.862259 0.413666 0.039 Uiso 1 1 calc R U . . .
C41 C 0.01379(9) 0.86544(16) 0.49034(9) 0.0413(5) Uani 1 1 d . . . . .
H41A H 0.039695 0.923675 0.501102 0.050 Uiso 1 1 calc R U . . .
H41B H -0.028693 0.886052 0.478547 0.050 Uiso 1 1 calc R U . . .
C42 C 0.03245(10) 0.79812(18) 0.53836(9) 0.0449(5) Uani 1 1 d . . . . .
H42A H 0.029788 0.832729 0.568526 0.054 Uiso 1 1 calc R U . . .
H42B H 0.004260 0.742671 0.528521 0.054 Uiso 1 1 calc R U . . .
C43 C 0.09666(10) 0.76162(16) 0.55634(8) 0.0391(5) Uani 1 1 d . . . . .
H43A H 0.107106 0.716053 0.586676 0.047 Uiso 1 1 calc R U . . .
H43B H 0.125255 0.816496 0.569154 0.047 Uiso 1 1 calc R U . . .
C44 C 0.10302(9) 0.71112(14) 0.51014(8) 0.0329(4) Uani 1 1 d . . . . .
H44A H 0.145683 0.691359 0.522140 0.039 Uiso 1 1 calc R U . . .
H44B H 0.077641 0.652286 0.499923 0.039 Uiso 1 1 calc R U . . .
C45 C 0.14978(8) 0.67555(13) 0.32338(8) 0.0301(4) Uani 1 1 d . . . . .
H45 H 0.187724 0.714450 0.341335 0.036 Uiso 1 1 calc R U . . .
C46 C 0.11133(10) 0.72094(15) 0.26871(8) 0.0389(5) Uani 1 1 d . . . . .
H46A H 0.104517 0.789851 0.273565 0.047 Uiso 1 1 calc R U . . .
H46B H 0.071401 0.688563 0.251851 0.047 Uiso 1 1 calc R U . . .
C47 C 0.14235(12) 0.71212(18) 0.23154(10) 0.0504(6) Uani 1 1 d . . . . .
H47A H 0.115185 0.737565 0.195425 0.060 Uiso 1 1 calc R U . . .
H47B H 0.179943 0.751003 0.246165 0.060 Uiso 1 1 calc R U . . .
C48 C 0.15748(11) 0.60774(17) 0.22675(10) 0.0477(6) Uani 1 1 d . . . . .
H48A H 0.119616 0.569668 0.210201 0.057 Uiso 1 1 calc R U . . .
H48B H 0.177843 0.603390 0.202964 0.057 Uiso 1 1 calc R U . . .
C49 C 0.19834(11) 0.56599(17) 0.28134(10) 0.0493(6) Uani 1 1 d . . . . .
H49A H 0.237116 0.601807 0.297139 0.059 Uiso 1 1 calc R U . . .
H49B H 0.207287 0.497736 0.277224 0.059 Uiso 1 1 calc R U . . .
C50 C 0.16792(10) 0.57249(15) 0.31915(9) 0.0419(5) Uani 1 1 d . . . . .
H50A H 0.131524 0.530813 0.305337 0.050 Uiso 1 1 calc R U . . .
H50B H 0.196236 0.548869 0.355353 0.050 Uiso 1 1 calc R U . . .
C51 C 0.22354(10) 0.55947(16) 0.61592(9) 0.0426(5) Uani 1 1 d . . . . .
H51 H 0.199734 0.506448 0.617104 0.051 Uiso 1 1 calc R U . . .
C52 C 0.20594(13) 1.04859(18) 0.33716(10) 0.0553(6) Uani 1 1 d . . . . .
H52 H 0.184541 1.103115 0.316930 0.066 Uiso 1 1 calc R U . . .
C53 C 0.26093(13) 1.01948(19) 0.34523(11) 0.0605(7) Uani 1 1 d . . . . .
H53 H 0.285946 1.049098 0.331407 0.073 Uiso 1 1 calc R U . . .
C54 C 0.33195(10) 0.88432(18) 0.39733(10) 0.0502(6) Uani 1 1 d . . . . .
H54 H 0.337650 0.850800 0.431228 0.060 Uiso 1 1 calc R U . . .
C55 C 0.33052(13) 0.8077(2) 0.35776(13) 0.0729(9) Uani 1 1 d . . . . .
H55A H 0.325600 0.838459 0.323781 0.087 Uiso 1 1 calc R U . . .
H55B H 0.295730 0.764008 0.349454 0.087 Uiso 1 1 calc R U . . .
C56 C 0.38919(16) 0.7506(3) 0.3821(2) 0.1136(17) Uani 1 1 d . . . . .
H56A H 0.388845 0.702220 0.355648 0.136 Uiso 1 1 calc R U . . .
H56B H 0.392093 0.715710 0.414323 0.136 Uiso 1 1 calc R U . . .
C57 C 0.44487(17) 0.8164(4) 0.3981(2) 0.143(2) Uani 1 1 d . . . . .
H57A H 0.482372 0.777684 0.415498 0.171 Uiso 1 1 calc R U . . .
H57B H 0.444228 0.846959 0.365482 0.171 Uiso 1 1 calc R U . . .
C58 C 0.44423(14) 0.8942(3) 0.43687(19) 0.1127(16) Uani 1 1 d . . . . .
H58A H 0.447809 0.863651 0.470481 0.135 Uiso 1 1 calc R U . . .
H58B H 0.479330 0.937677 0.446196 0.135 Uiso 1 1 calc R U . . .
C59 C 0.38579(13) 0.9523(3) 0.41141(13) 0.0749(9) Uani 1 1 d . . . . .
H59A H 0.382666 0.984792 0.378436 0.090 Uiso 1 1 calc R U . . .
H59B H 0.385730 1.002353 0.436896 0.090 Uiso 1 1 calc R U . . .
C60 C 0.12941(9) 0.99442(14) 0.36881(8) 0.0349(4) Uani 1 1 d . . . . .
H60 H 0.123110 0.933589 0.385052 0.042 Uiso 1 1 calc R U . . .
C61 C 0.13385(11) 1.07684(16) 0.40670(9) 0.0450(5) Uani 1 1 d . . . . .
H61A H 0.168158 1.065046 0.442436 0.054 Uiso 1 1 calc R U . . .
H61B H 0.141702 1.137915 0.392375 0.054 Uiso 1 1 calc R U . . .
C62 C 0.07552(11) 1.0859(2) 0.41271(9) 0.0542(6) Uani 1 1 d . . . . .
H62A H 0.078299 1.142358 0.435560 0.065 Uiso 1 1 calc R U . . .
H62B H 0.070065 1.027643 0.430769 0.065 Uiso 1 1 calc R U . . .
C63 C 0.02098(12) 1.0976(2) 0.35787(10) 0.0605(7) Uani 1 1 d . . . . .
H63A H -0.016556 1.099758 0.362654 0.073 Uiso 1 1 calc R U . . .
H63B H 0.024406 1.159302 0.341440 0.073 Uiso 1 1 calc R U . . .
C64 C 0.01710(11) 1.01448(19) 0.32032(9) 0.0532(6) Uani 1 1 d . . . . .
H64A H 0.010112 0.953373 0.335182 0.064 Uiso 1 1 calc R U . . .
H64B H -0.017553 1.025082 0.284640 0.064 Uiso 1 1 calc R U . . .
C65 C 0.07521(10) 1.00682(16) 0.31389(8) 0.0450(5) Uani 1 1 d . . . . .
H65A H 0.080543 1.065782 0.296284 0.054 Uiso 1 1 calc R U . . .
H65B H 0.072601 0.951004 0.290675 0.054 Uiso 1 1 calc R U . . .
C66 C 0.16770(9) 0.31171(14) 0.14696(8) 0.0324(4) Uani 1 1 d . . . D 2
C67 C 0.13476(9) 0.39512(14) 0.14265(8) 0.0326(4) Uani 1 1 d . . . D 2
H67 H 0.115167 0.402109 0.165300 0.039 Uiso 1 1 calc R U . D 2
C68 C 0.12905(9) 0.46925(15) 0.10663(8) 0.0375(4) Uani 1 1 d . . . D 2
H68 H 0.106256 0.525181 0.105510 0.045 Uiso 1 1 calc R U . D 2
C69 C 0.15627(9) 0.46183(16) 0.07266(8) 0.0410(5) Uani 1 1 d . . . D 2
H69 H 0.152138 0.511749 0.047776 0.049 Uiso 1 1 calc R U . D 2
C70 C 0.18949(11) 0.38060(19) 0.07565(10) 0.0510(6) Uani 1 1 d . . . D 2
H70 H 0.208577 0.374126 0.052562 0.061 Uiso 1 1 calc R U . D 2
C71 C 0.19540(11) 0.30811(17) 0.11197(10) 0.0484(6) Uani 1 1 d . . . D 2
H71 H 0.219242 0.253337 0.113408 0.058 Uiso 1 1 calc R U . D 2
C72 C 0.15198(10) 0.25567(13) 0.23302(8) 0.0343(4) Uani 1 1 d . . . D 2
C73 C 0.09055(11) 0.26099(16) 0.22035(9) 0.0448(5) Uani 1 1 d . . . D 2
H73 H 0.062053 0.243291 0.185012 0.054 Uiso 1 1 calc R U . D 2
C74 C 0.06851(13) 0.29070(18) 0.25642(10) 0.0535(6) Uani 1 1 d . . . D 2
H74 H 0.026128 0.292966 0.245540 0.064 Uiso 1 1 calc R U . D 2
C75 C 0.10883(15) 0.31691(17) 0.30826(10) 0.0586(7) Uani 1 1 d . . . D 2
H75 H 0.094630 0.337031 0.333468 0.070 Uiso 1 1 calc R U . D 2
C76 C 0.16916(15) 0.31324(17) 0.32234(10) 0.0609(7) Uani 1 1 d . . . D 2
H76 H 0.197215 0.331313 0.357759 0.073 Uiso 1 1 calc R U . D 2
C77 C 0.19073(12) 0.28347(15) 0.28581(9) 0.0459(5) Uani 1 1 d . . . D 2
H77 H 0.233222 0.282022 0.297166 0.055 Uiso 1 1 calc R U . D 2
C78 C 0.13090(9) 0.13118(14) 0.15373(8) 0.0364(4) Uani 1 1 d . . . D 2
C79 C 0.10234(9) 0.12537(16) 0.09725(9) 0.0410(5) Uani 1 1 d . . . D 2
H79 H 0.109017 0.175415 0.077062 0.049 Uiso 1 1 calc R U . D 2
C80 C 0.06456(10) 0.04894(18) 0.06971(10) 0.0544(7) Uani 1 1 d . . . D 2
H80 H 0.045794 0.048442 0.031452 0.065 Uiso 1 1 calc R U . D 2
C81 C 0.05419(11) -0.02513(19) 0.09696(12) 0.0607(8) Uani 1 1 d . . . D 2
H81 H 0.028683 -0.077340 0.078032 0.073 Uiso 1 1 calc R U . D 2
C82 C 0.08139(12) -0.02287(17) 0.15250(12) 0.0603(7) Uani 1 1 d . . . D 2
H82 H 0.074555 -0.073840 0.172077 0.072 Uiso 1 1 calc R U . D 2
C83 C 0.11893(11) 0.05399(16) 0.18007(10) 0.0493(6) Uani 1 1 d . . . D 2
H83 H 0.137091 0.053824 0.218322 0.059 Uiso 1 1 calc R U . D 2
C84 C 0.24654(10) 0.19009(15) 0.21657(9) 0.0418(5) Uani 1 1 d . . . D 2
C85 C 0.26701(10) 0.09518(17) 0.22442(9) 0.0463(5) Uani 1 1 d . . . D 2
H85 H 0.238083 0.044635 0.215022 0.056 Uiso 1 1 calc R U . D 2
C86 C 0.32842(12) 0.0712(2) 0.24556(11) 0.0632(7) Uani 1 1 d . . . D 2
H86 H 0.340396 0.005417 0.249623 0.076 Uiso 1 1 calc R U . D 2
C87 C 0.37160(12) 0.1429(3) 0.26054(13) 0.0755(9) Uani 1 1 d . . . D 2
H87 H 0.413357 0.127064 0.274670 0.091 Uiso 1 1 calc R U . D 2
C88 C 0.35340(13) 0.2380(3) 0.25473(14) 0.0808(10) Uani 1 1 d . . . D 2
H88 H 0.382790 0.287977 0.265499 0.097 Uiso 1 1 calc R U . D 2
C89 C 0.29236(12) 0.2608(2) 0.23323(12) 0.0625(7) Uani 1 1 d . . . D 2
H89 H 0.280933 0.326853 0.229588 0.075 Uiso 1 1 calc R U . D 2
B1 B 0.17455(10) 0.22181(16) 0.18786(9) 0.0343(5) Uani 1 1 d . . . D 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 Fe2 2.6814(4) . ?
Fe1 S1 2.1888(5) . ?
Fe1 S2 2.2069(5) . ?
Fe1 C1 2.1268(17) . ?
Fe1 C2 2.1116(19) . ?
Fe2 S1 2.2232(5) . ?
Fe2 S2 2.2245(5) . ?
Fe2 C3 2.1106(18) . ?
Fe2 C4 2.0948(19) . ?
N1 C3 1.366(2) . ?
N1 C10 1.474(3) . ?
N1 C51 1.384(3) . ?
N2 C3 1.356(2) . ?
N2 C21 1.474(3) . ?
N2 C36 1.380(3) . ?
N3 C4 1.369(3) . ?
N3 C22 1.383(3) . ?
N3 C30 1.473(3) . ?
N4 C4 1.355(3) . ?
N4 C23 1.387(3) . ?
N4 C24 1.468(3) . ?
N5 C1 1.357(2) . ?
N5 C37 1.386(2) . ?
N5 C45 1.474(2) . ?
N6 C1 1.364(2) . ?
N6 C38 1.383(2) . ?
N6 C39 1.481(2) . ?
N7 C2 1.360(3) . ?
N7 C52 1.380(3) . ?
N7 C60 1.469(3) . ?
N8 C2 1.363(2) . ?
N8 C53 1.387(3) . ?
N8 C54 1.465(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.523(3) . ?
C5 C21 1.512(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.518(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.518(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.535(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C21 1.515(3) . ?
C10 H10 1.0000 . ?
C10 H10A 1.0000 . ?
C10 C11 1.375(5) . ?
C10 C15 1.644(4) . ?
C10 C16 1.386(5) . ?
C10 C20 1.580(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.525(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.537(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.543(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.520(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.517(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.542(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.483(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.536(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21 1.0000 . ?
C22 H22 0.9500 . ?
C22 C23 1.326(4) . ?
C23 H23 0.9500 . ?
C24 H24 1.0000 . ?
C24 C25 1.504(4) . ?
C24 C29 1.525(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.543(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.521(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.495(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.523(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 1.0000 . ?
C30 C31 1.515(3) . ?
C30 C35 1.524(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.523(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.520(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.508(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.532(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36 0.9500 . ?
C36 C51 1.341(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.339(3) . ?
C38 H38 0.9500 . ?
C39 H39 1.0000 . ?
C39 C40 1.525(2) . ?
C39 C44 1.524(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.532(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.520(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.519(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.526(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45 1.0000 . ?
C45 C46 1.522(3) . ?
C45 C50 1.518(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.533(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.516(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.512(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.535(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.333(4) . ?
C53 H53 0.9500 . ?
C54 H54 1.0000 . ?
C54 C55 1.515(3) . ?
C54 C59 1.530(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.519(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.540(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.527(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.523(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60 1.0000 . ?
C60 C61 1.523(3) . ?
C60 C65 1.526(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.522(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.527(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.527(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.521(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.387(3) . ?
C66 C71 1.410(3) . ?
C66 B1 1.642(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.395(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.378(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.373(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.383(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.395(3) . ?
C72 C77 1.401(3) . ?
C72 B1 1.645(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.393(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.385(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.359(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.396(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.405(3) . ?
C78 C83 1.398(3) . ?
C78 B1 1.652(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.394(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.364(4) . ?
C81 H81 0.9500 . ?
C81 C82 1.379(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.396(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.392(3) . ?
C84 C89 1.410(3) . ?
C84 B1 1.650(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.399(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.380(4) . ?
C87 H87 0.9500 . ?
C87 C88 1.379(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.386(4) . ?
C89 H89 0.9500 . ?

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
S1 Fe1 Fe2 53.161(14) . . ?
S1 Fe1 S2 106.161(19) . . ?
S2 Fe1 Fe2 53.066(14) . . ?
C1 Fe1 Fe2 120.58(5) . . ?
C1 Fe1 S1 112.90(5) . . ?
C1 Fe1 S2 105.20(5) . . ?
C2 Fe1 Fe2 129.32(5) . . ?
C2 Fe1 S1 107.56(5) . . ?
C2 Fe1 S2 114.99(5) . . ?
C2 Fe1 C1 110.10(7) . . ?
S1 Fe2 Fe1 51.992(13) . . ?
S1 Fe2 S2 104.394(19) . . ?
S2 Fe2 Fe1 52.467(14) . . ?
C3 Fe2 Fe1 123.35(5) . . ?
C3 Fe2 S1 106.26(5) . . ?
C3 Fe2 S2 115.63(5) . . ?
C4 Fe2 Fe1 130.29(6) . . ?
C4 Fe2 S1 113.93(6) . . ?
C4 Fe2 S2 110.54(6) . . ?
C4 Fe2 C3 106.25(7) . . ?
Fe1 S1 Fe2 74.847(16) . . ?
Fe1 S2 Fe2 74.467(16) . . ?
C3 N1 C10 124.77(15) . . ?
C3 N1 C51 111.28(16) . . ?
C51 N1 C10 123.94(16) . . ?
C3 N2 C21 123.86(16) . . ?
C3 N2 C36 111.51(17) . . ?
C36 N2 C21 124.64(17) . . ?
C4 N3 C22 110.60(19) . . ?
C4 N3 C30 124.44(16) . . ?
C22 N3 C30 124.94(19) . . ?
C4 N4 C23 111.5(2) . . ?
C4 N4 C24 123.91(17) . . ?
C23 N4 C24 124.49(19) . . ?
C1 N5 C37 110.96(15) . . ?
C1 N5 C45 124.42(15) . . ?
C37 N5 C45 124.50(15) . . ?
C1 N6 C38 110.88(15) . . ?
C1 N6 C39 125.62(14) . . ?
C38 N6 C39 123.50(14) . . ?
C2 N7 C52 111.55(19) . . ?
C2 N7 C60 124.04(15) . . ?
C52 N7 C60 124.16(19) . . ?
C2 N8 C53 110.6(2) . . ?
C2 N8 C54 124.06(18) . . ?
C53 N8 C54 125.35(19) . . ?
N5 C1 Fe1 122.61(12) . . ?
N5 C1 N6 104.21(14) . . ?
N6 C1 Fe1 131.51(13) . . ?
N7 C2 Fe1 124.41(13) . . ?
N7 C2 N8 103.85(16) . . ?
N8 C2 Fe1 131.59(15) . . ?
N1 C3 Fe2 131.88(13) . . ?
N2 C3 Fe2 122.16(13) . . ?
N2 C3 N1 103.61(15) . . ?
N3 C4 Fe2 131.45(15) . . ?
N4 C4 Fe2 123.98(14) . . ?
N4 C4 N3 103.66(16) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C21 C5 H5A 109.5 . . ?
C21 C5 H5B 109.5 . . ?
C21 C5 C6 110.69(19) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 C5 111.3(2) . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C6 C7 C8 111.7(2) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C7 C8 C9 111.4(2) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C21 C9 C8 109.7(2) . . ?
C21 C9 H9A 109.7 . . ?
C21 C9 H9B 109.7 . . ?
N1 C10 H10 108.0 . . ?
N1 C10 H10A 102.7 . . ?
N1 C10 C15 103.3(2) . . ?
N1 C10 C20 111.6(2) . . ?
C11 C10 N1 116.1(2) . . ?
C11 C10 H10 108.0 . . ?
C11 C10 C15 113.1(3) . . ?
C15 C10 H10 108.0 . . ?
C16 C10 N1 120.4(3) . . ?
C16 C10 H10A 102.7 . . ?
C16 C10 C20 114.0(3) . . ?
C20 C10 H10A 102.7 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C10 C11 C12 112.4(4) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C11 C12 C13 110.1(5) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C12 C13 C14 109.7(5) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.5(4) . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C10 C15 H15A 110.0 . . ?
C10 C15 H15B 110.0 . . ?
C14 C15 C10 108.5(3) . . ?
C14 C15 H15A 110.0 . . ?
C14 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C10 C16 H16A 108.2 . . ?
C10 C16 H16B 108.2 . . ?
C10 C16 C17 116.2(4) . . ?
H16A C16 H16B 107.4 . . ?
C17 C16 H16A 108.2 . . ?
C17 C16 H16B 108.2 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C16 C17 C18 111.0(5) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 C17 108.9(6) . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 C20 110.7(6) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C10 C20 H20A 109.3 . . ?
C10 C20 H20B 109.3 . . ?
C19 C20 C10 111.5(4) . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
N2 C21 C5 111.50(17) . . ?
N2 C21 C9 111.13(18) . . ?
N2 C21 H21 107.5 . . ?
C5 C21 C9 111.56(18) . . ?
C5 C21 H21 107.5 . . ?
C9 C21 H21 107.5 . . ?
N3 C22 H22 126.2 . . ?
C23 C22 N3 107.6(2) . . ?
C23 C22 H22 126.2 . . ?
N4 C23 H23 126.7 . . ?
C22 C23 N4 106.7(2) . . ?
C22 C23 H23 126.7 . . ?
N4 C24 H24 107.5 . . ?
N4 C24 C25 112.0(2) . . ?
N4 C24 C29 110.4(2) . . ?
C25 C24 H24 107.5 . . ?
C25 C24 C29 111.7(2) . . ?
C29 C24 H24 107.5 . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C24 C25 C26 110.5(3) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 C25 111.8(3) . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 C26 111.8(3) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 C29 110.5(3) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C28 C29 C24 110.9(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.0 . . ?
N3 C30 H30 107.2 . . ?
N3 C30 C31 111.25(19) . . ?
N3 C30 C35 112.27(19) . . ?
C31 C30 H30 107.2 . . ?
C31 C30 C35 111.30(19) . . ?
C35 C30 H30 107.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 C32 110.7(2) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 110.9(3) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 110.9(2) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C33 C34 C35 111.1(3) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C30 C35 C34 110.2(2) . . ?
C30 C35 H35A 109.6 . . ?
C30 C35 H35B 109.6 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
N2 C36 H36 126.5 . . ?
C51 C36 N2 107.01(19) . . ?
C51 C36 H36 126.5 . . ?
N5 C37 H37 126.5 . . ?
C38 C37 N5 106.98(16) . . ?
C38 C37 H37 126.5 . . ?
N6 C38 H38 126.5 . . ?
C37 C38 N6 106.95(16) . . ?
C37 C38 H38 126.5 . . ?
N6 C39 H39 108.0 . . ?
N6 C39 C40 110.41(15) . . ?
N6 C39 C44 110.66(15) . . ?
C40 C39 H39 108.0 . . ?
C44 C39 H39 108.0 . . ?
C44 C39 C40 111.74(15) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 C41 110.78(16) . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C40 C41 H41A 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 C40 111.03(17) . . ?
C42 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 C41 111.08(17) . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 C44 110.85(17) . . ?
H43A C43 H43B 108.1 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C39 C44 C43 111.09(16) . . ?
C39 C44 H44A 109.4 . . ?
C39 C44 H44B 109.4 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
N5 C45 H45 107.7 . . ?
N5 C45 C46 109.90(15) . . ?
N5 C45 C50 110.69(16) . . ?
C46 C45 H45 107.7 . . ?
C50 C45 H45 107.7 . . ?
C50 C45 C46 112.82(16) . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C45 C46 C47 111.04(18) . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C46 C47 H47A 109.6 . . ?
C46 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C48 C47 C46 110.45(18) . . ?
C48 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 C47 111.05(19) . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C48 C49 H49A 109.6 . . ?
C48 C49 H49B 109.6 . . ?
C48 C49 C50 110.44(18) . . ?
H49A C49 H49B 108.1 . . ?
C50 C49 H49A 109.6 . . ?
C50 C49 H49B 109.6 . . ?
C45 C50 C49 110.89(18) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.0 . . ?
N1 C51 H51 126.7 . . ?
C36 C51 N1 106.56(18) . . ?
C36 C51 H51 126.7 . . ?
N7 C52 H52 126.7 . . ?
C53 C52 N7 106.6(2) . . ?
C53 C52 H52 126.7 . . ?
N8 C53 H53 126.3 . . ?
C52 C53 N8 107.39(19) . . ?
C52 C53 H53 126.3 . . ?
N8 C54 H54 107.5 . . ?
N8 C54 C55 111.9(2) . . ?
N8 C54 C59 111.2(2) . . ?
C55 C54 H54 107.5 . . ?
C55 C54 C59 110.9(2) . . ?
C59 C54 H54 107.5 . . ?
C54 C55 H55A 109.8 . . ?
C54 C55 H55B 109.8 . . ?
C54 C55 C56 109.4(3) . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 H55A 109.8 . . ?
C56 C55 H55B 109.8 . . ?
C55 C56 H56A 109.3 . . ?
C55 C56 H56B 109.3 . . ?
C55 C56 C57 111.7(4) . . ?
H56A C56 H56B 107.9 . . ?
C57 C56 H56A 109.3 . . ?
C57 C56 H56B 109.3 . . ?
C56 C57 H57A 109.7 . . ?
C56 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
C58 C57 C56 109.6(3) . . ?
C58 C57 H57A 109.7 . . ?
C58 C57 H57B 109.7 . . ?
C57 C58 H58A 109.6 . . ?
C57 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C59 C58 C57 110.5(3) . . ?
C59 C58 H58A 109.6 . . ?
C59 C58 H58B 109.6 . . ?
C54 C59 H59A 109.9 . . ?
C54 C59 H59B 109.9 . . ?
C58 C59 C54 109.0(3) . . ?
C58 C59 H59A 109.9 . . ?
C58 C59 H59B 109.9 . . ?
H59A C59 H59B 108.3 . . ?
N7 C60 H60 107.6 . . ?
N7 C60 C61 110.80(17) . . ?
N7 C60 C65 111.56(17) . . ?
C61 C60 H60 107.6 . . ?
C61 C60 C65 111.51(17) . . ?
C65 C60 H60 107.6 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C62 C61 C60 110.69(19) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C61 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
C61 C62 C63 111.0(2) . . ?
H62A C62 H62B 108.0 . . ?
C63 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C62 C63 H63A 109.4 . . ?
C62 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C64 C63 C62 111.0(2) . . ?
C64 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C65 C64 C63 110.7(2) . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C60 C65 H65A 109.6 . . ?
C60 C65 H65B 109.6 . . ?
C64 C65 C60 110.16(18) . . ?
C64 C65 H65A 109.6 . . ?
C64 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
C67 C66 C71 114.33(18) . . ?
C67 C66 B1 124.80(17) . . ?
C71 C66 B1 120.87(18) . . ?
C66 C67 H67 118.4 . . ?
C66 C67 C68 123.13(18) . . ?
C68 C67 H67 118.4 . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.43(19) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 H69 120.8 . . ?
C70 C69 C68 118.4(2) . . ?
C70 C69 H69 120.8 . . ?
C69 C70 H70 119.7 . . ?
C69 C70 C71 120.6(2) . . ?
C71 C70 H70 119.7 . . ?
C66 C71 H71 118.5 . . ?
C70 C71 C66 123.1(2) . . ?
C70 C71 H71 118.5 . . ?
C73 C72 C77 114.2(2) . . ?
C73 C72 B1 121.10(18) . . ?
C77 C72 B1 124.6(2) . . ?
C72 C73 H73 118.1 . . ?
C74 C73 C72 123.9(2) . . ?
C74 C73 H73 118.1 . . ?
C73 C74 H74 120.2 . . ?
C75 C74 C73 119.5(3) . . ?
C75 C74 H74 120.2 . . ?
C74 C75 H75 120.7 . . ?
C76 C75 C74 118.6(2) . . ?
C76 C75 H75 120.7 . . ?
C75 C76 H76 119.3 . . ?
C75 C76 C77 121.4(2) . . ?
C77 C76 H76 119.3 . . ?
C72 C77 H77 118.8 . . ?
C76 C77 C72 122.4(2) . . ?
C76 C77 H77 118.8 . . ?
C79 C78 B1 124.00(19) . . ?
C83 C78 C79 114.79(19) . . ?
C83 C78 B1 121.21(19) . . ?
C78 C79 H79 118.8 . . ?
C80 C79 C78 122.5(2) . . ?
C80 C79 H79 118.8 . . ?
C79 C80 H80 119.6 . . ?
C81 C80 C79 120.9(2) . . ?
C81 C80 H80 119.6 . . ?
C80 C81 H81 120.6 . . ?
C80 C81 C82 118.8(2) . . ?
C82 C81 H81 120.6 . . ?
C81 C82 H82 119.8 . . ?
C81 C82 C83 120.3(3) . . ?
C83 C82 H82 119.8 . . ?
C78 C83 H83 118.6 . . ?
C82 C83 C78 122.7(2) . . ?
C82 C83 H83 118.6 . . ?
C85 C84 C89 115.2(2) . . ?
C85 C84 B1 124.41(19) . . ?
C89 C84 B1 120.4(2) . . ?
C84 C85 H85 118.7 . . ?
C84 C85 C86 122.7(2) . . ?
C86 C85 H85 118.7 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.0(3) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 120.4 . . ?
C88 C87 C86 119.2(3) . . ?
C88 C87 H87 120.4 . . ?
C87 C88 H88 119.9 . . ?
C87 C88 C89 120.2(3) . . ?
C89 C88 H88 119.9 . . ?
C84 C89 H89 118.7 . . ?
C88 C89 C84 122.7(3) . . ?
C88 C89 H89 118.7 . . ?
C66 B1 C72 109.93(16) . . ?
C66 B1 C78 109.93(16) . . ?
C66 B1 C84 107.20(17) . . ?
C72 B1 C78 107.41(17) . . ?
C72 B1 C84 111.22(17) . . ?
C84 B1 C78 111.17(16) . . ?

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
N1 C10 C11 C12 -175.6(3) . . . . ?
N1 C10 C15 C14 -179.5(3) . . . . ?
N1 C10 C16 C17 -177.6(3) . . . . ?
N1 C10 C20 C19 173.8(4) . . . . ?
N2 C36 C51 N1 -0.6(3) . . . . ?
N3 C22 C23 N4 -0.1(4) . . . . ?
N3 C30 C31 C32 177.48(19) . . . . ?
N3 C30 C35 C34 -178.4(2) . . . . ?
N4 C24 C25 C26 179.0(2) . . . . ?
N4 C24 C29 C28 177.7(2) . . . . ?
N5 C37 C38 N6 0.6(2) . . . . ?
N5 C45 C46 C47 -177.14(17) . . . . ?
N5 C45 C50 C49 176.85(17) . . . . ?
N6 C39 C40 C41 178.26(15) . . . . ?
N6 C39 C44 C43 -178.50(15) . . . . ?
N7 C52 C53 N8 -0.8(3) . . . . ?
N7 C60 C61 C62 -178.69(18) . . . . ?
N7 C60 C65 C64 178.43(18) . . . . ?
N8 C54 C55 C56 -176.4(3) . . . . ?
N8 C54 C59 C58 174.5(2) . . . . ?
C1 N5 C37 C38 0.4(2) . . . . ?
C1 N5 C45 C46 -107.6(2) . . . . ?
C1 N5 C45 C50 127.08(19) . . . . ?
C1 N6 C38 C37 -1.4(2) . . . . ?
C1 N6 C39 C40 131.50(18) . . . . ?
C1 N6 C39 C44 -104.26(19) . . . . ?
C2 N7 C52 C53 0.5(3) . . . . ?
C2 N7 C60 C61 102.7(2) . . . . ?
C2 N7 C60 C65 -132.4(2) . . . . ?
C2 N8 C53 C52 0.8(3) . . . . ?
C2 N8 C54 C55 93.4(3) . . . . ?
C2 N8 C54 C59 -141.9(2) . . . . ?
C3 N1 C10 C11 -107.9(3) . . . . ?
C3 N1 C10 C15 127.8(2) . . . . ?
C3 N1 C10 C16 73.5(4) . . . . ?
C3 N1 C10 C20 -148.9(3) . . . . ?
C3 N1 C51 C36 -0.6(3) . . . . ?
C3 N2 C21 C5 118.2(2) . . . . ?
C3 N2 C21 C9 -116.6(2) . . . . ?
C3 N2 C36 C51 1.6(3) . . . . ?
C4 N3 C22 C23 -0.6(3) . . . . ?
C4 N3 C30 C31 -90.8(2) . . . . ?
C4 N3 C30 C35 143.7(2) . . . . ?
C4 N4 C23 C22 0.9(3) . . . . ?
C4 N4 C24 C25 118.6(2) . . . . ?
C4 N4 C24 C29 -116.2(2) . . . . ?
C5 C6 C7 C8 54.2(3) . . . . ?
C6 C5 C21 N2 -177.33(19) . . . . ?
C6 C5 C21 C9 57.8(3) . . . . ?
C6 C7 C8 C9 -54.7(3) . . . . ?
C7 C8 C9 C21 55.8(3) . . . . ?
C8 C9 C21 N2 177.3(2) . . . . ?
C8 C9 C21 C5 -57.6(3) . . . . ?
C10 N1 C3 Fe2 20.6(3) . . . . ?
C10 N1 C3 N2 -177.09(18) . . . . ?
C10 N1 C51 C36 178.0(2) . . . . ?
C10 C11 C12 C13 59.5(7) . . . . ?
C10 C16 C17 C18 -52.3(7) . . . . ?
C11 C10 C15 C14 54.2(4) . . . . ?
C11 C12 C13 C14 -58.5(7) . . . . ?
C12 C13 C14 C15 58.6(6) . . . . ?
C13 C14 C15 C10 -53.3(5) . . . . ?
C15 C10 C11 C12 -56.5(5) . . . . ?
C16 C10 C20 C19 -45.7(6) . . . . ?
C16 C17 C18 C19 57.8(7) . . . . ?
C17 C18 C19 C20 -59.8(8) . . . . ?
C18 C19 C20 C10 53.2(7) . . . . ?
C20 C10 C16 C17 45.8(6) . . . . ?
C21 N2 C3 Fe2 -17.3(3) . . . . ?
C21 N2 C3 N1 178.18(17) . . . . ?
C21 N2 C36 C51 -178.5(2) . . . . ?
C21 C5 C6 C7 -55.3(3) . . . . ?
C22 N3 C4 Fe2 -167.95(19) . . . . ?
C22 N3 C4 N4 1.2(3) . . . . ?
C22 N3 C30 C31 87.3(3) . . . . ?
C22 N3 C30 C35 -38.1(3) . . . . ?
C23 N4 C4 Fe2 168.91(19) . . . . ?
C23 N4 C4 N3 -1.3(3) . . . . ?
C23 N4 C24 C25 -66.1(3) . . . . ?
C23 N4 C24 C29 59.0(3) . . . . ?
C24 N4 C4 Fe2 -15.3(3) . . . . ?
C24 N4 C4 N3 174.6(2) . . . . ?
C24 N4 C23 C22 -174.9(3) . . . . ?
C24 C25 C26 C27 -53.3(4) . . . . ?
C25 C24 C29 C28 -57.0(3) . . . . ?
C25 C26 C27 C28 54.7(4) . . . . ?
C26 C27 C28 C29 -56.1(4) . . . . ?
C27 C28 C29 C24 56.9(3) . . . . ?
C29 C24 C25 C26 54.5(3) . . . . ?
C30 N3 C4 Fe2 10.4(3) . . . . ?
C30 N3 C4 N4 179.54(19) . . . . ?
C30 N3 C22 C23 -179.0(2) . . . . ?
C30 C31 C32 C33 56.4(3) . . . . ?
C31 C30 C35 C34 56.2(3) . . . . ?
C31 C32 C33 C34 -56.7(4) . . . . ?
C32 C33 C34 C35 56.8(4) . . . . ?
C33 C34 C35 C30 -56.2(3) . . . . ?
C35 C30 C31 C32 -56.5(3) . . . . ?
C36 N2 C3 Fe2 162.59(16) . . . . ?
C36 N2 C3 N1 -1.9(2) . . . . ?
C36 N2 C21 C5 -61.7(3) . . . . ?
C36 N2 C21 C9 63.5(3) . . . . ?
C37 N5 C1 Fe1 165.62(13) . . . . ?
C37 N5 C1 N6 -1.2(2) . . . . ?
C37 N5 C45 C46 68.1(2) . . . . ?
C37 N5 C45 C50 -57.2(2) . . . . ?
C38 N6 C1 Fe1 -163.55(14) . . . . ?
C38 N6 C1 N5 1.6(2) . . . . ?
C38 N6 C39 C40 -48.7(2) . . . . ?
C38 N6 C39 C44 75.5(2) . . . . ?
C39 N6 C1 Fe1 16.3(3) . . . . ?
C39 N6 C1 N5 -178.64(16) . . . . ?
C39 N6 C38 C37 178.80(17) . . . . ?
C39 C40 C41 C42 -55.4(2) . . . . ?
C40 C39 C44 C43 -55.0(2) . . . . ?
C40 C41 C42 C43 56.8(2) . . . . ?
C41 C42 C43 C44 -56.9(2) . . . . ?
C42 C43 C44 C39 55.8(2) . . . . ?
C44 C39 C40 C41 54.6(2) . . . . ?
C45 N5 C1 Fe1 -18.1(2) . . . . ?
C45 N5 C1 N6 175.10(16) . . . . ?
C45 N5 C37 C38 -175.90(18) . . . . ?
C45 C46 C47 C48 54.9(3) . . . . ?
C46 C45 C50 C49 53.2(2) . . . . ?
C46 C47 C48 C49 -58.5(3) . . . . ?
C47 C48 C49 C50 58.7(2) . . . . ?
C48 C49 C50 C45 -55.4(2) . . . . ?
C50 C45 C46 C47 -53.1(2) . . . . ?
C51 N1 C3 Fe2 -160.75(15) . . . . ?
C51 N1 C3 N2 1.5(2) . . . . ?
C51 N1 C10 C11 73.7(3) . . . . ?
C51 N1 C10 C15 -50.7(3) . . . . ?
C51 N1 C10 C16 -105.0(3) . . . . ?
C51 N1 C10 C20 32.7(4) . . . . ?
C52 N7 C2 Fe1 175.79(15) . . . . ?
C52 N7 C2 N8 0.0(2) . . . . ?
C52 N7 C60 C61 -71.0(3) . . . . ?
C52 N7 C60 C65 53.9(3) . . . . ?
C53 N8 C2 Fe1 -175.86(17) . . . . ?
C53 N8 C2 N7 -0.5(2) . . . . ?
C53 N8 C54 C55 -87.7(3) . . . . ?
C53 N8 C54 C59 37.0(3) . . . . ?
C54 N8 C2 Fe1 3.2(3) . . . . ?
C54 N8 C2 N7 178.62(18) . . . . ?
C54 N8 C53 C52 -178.3(2) . . . . ?
C54 C55 C56 C57 -56.9(4) . . . . ?
C55 C54 C59 C58 -60.3(3) . . . . ?
C55 C56 C57 C58 56.4(6) . . . . ?
C56 C57 C58 C59 -57.4(6) . . . . ?
C57 C58 C59 C54 59.3(4) . . . . ?
C59 C54 C55 C56 58.8(4) . . . . ?
C60 N7 C2 Fe1 1.4(3) . . . . ?
C60 N7 C2 N8 -174.43(17) . . . . ?
C60 N7 C52 C53 174.9(2) . . . . ?
C60 C61 C62 C63 -55.5(3) . . . . ?
C61 C60 C65 C64 -57.1(2) . . . . ?
C61 C62 C63 C64 56.0(3) . . . . ?
C62 C63 C64 C65 -56.9(3) . . . . ?
C63 C64 C65 C60 57.0(3) . . . . ?
C65 C60 C61 C62 56.4(2) . . . . ?
C66 C67 C68 C69 0.6(3) . . . . ?
C67 C66 C71 C70 -1.1(3) . . . . ?
C67 C66 B1 C72 -14.3(3) . . . . ?
C67 C66 B1 C78 103.7(2) . . . . ?
C67 C66 B1 C84 -135.31(19) . . . . ?
C67 C68 C69 C70 -0.7(3) . . . . ?
C68 C69 C70 C71 0.0(4) . . . . ?
C69 C70 C71 C66 1.0(4) . . . . ?
C71 C66 C67 C68 0.3(3) . . . . ?
C71 C66 B1 C72 166.69(19) . . . . ?
C71 C66 B1 C78 -75.3(2) . . . . ?
C71 C66 B1 C84 45.7(2) . . . . ?
C72 C73 C74 C75 -0.1(4) . . . . ?
C73 C72 C77 C76 0.4(3) . . . . ?
C73 C72 B1 C66 78.6(2) . . . . ?
C73 C72 B1 C78 -41.0(2) . . . . ?
C73 C72 B1 C84 -162.84(18) . . . . ?
C73 C74 C75 C76 0.3(4) . . . . ?
C74 C75 C76 C77 -0.2(4) . . . . ?
C75 C76 C77 C72 -0.1(4) . . . . ?
C77 C72 C73 C74 -0.3(3) . . . . ?
C77 C72 B1 C66 -99.8(2) . . . . ?
C77 C72 B1 C78 140.64(19) . . . . ?
C77 C72 B1 C84 18.8(3) . . . . ?
C78 C79 C80 C81 -0.8(3) . . . . ?
C79 C78 C83 C82 -0.2(3) . . . . ?
C79 C78 B1 C66 11.9(3) . . . . ?
C79 C78 B1 C72 131.46(19) . . . . ?
C79 C78 B1 C84 -106.7(2) . . . . ?
C79 C80 C81 C82 0.5(3) . . . . ?
C80 C81 C82 C83 -0.1(4) . . . . ?
C81 C82 C83 C78 0.0(4) . . . . ?
C83 C78 C79 C80 0.6(3) . . . . ?
C83 C78 B1 C66 -166.98(19) . . . . ?
C83 C78 B1 C72 -47.4(2) . . . . ?
C83 C78 B1 C84 74.5(2) . . . . ?
C84 C85 C86 C87 1.2(4) . . . . ?
C85 C84 C89 C88 1.5(4) . . . . ?
C85 C84 B1 C66 -137.2(2) . . . . ?
C85 C84 B1 C72 102.6(2) . . . . ?
C85 C84 B1 C78 -17.1(3) . . . . ?
C85 C86 C87 C88 0.5(5) . . . . ?
C86 C87 C88 C89 -1.1(5) . . . . ?
C87 C88 C89 C84 0.1(5) . . . . ?
C89 C84 C85 C86 -2.1(4) . . . . ?
C89 C84 B1 C66 40.3(3) . . . . ?
C89 C84 B1 C72 -79.9(3) . . . . ?
C89 C84 B1 C78 160.4(2) . . . . ?
B1 C66 C67 C68 -178.73(18) . . . . ?
B1 C66 C71 C70 178.0(2) . . . . ?
B1 C72 C73 C74 -178.8(2) . . . . ?
B1 C72 C77 C76 178.9(2) . . . . ?
B1 C78 C79 C80 -178.36(19) . . . . ?
B1 C78 C83 C82 178.8(2) . . . . ?
B1 C84 C85 C86 175.5(2) . . . . ?
B1 C84 C89 C88 -176.2(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.029 -0.169 0.122 50.4 0.0 ?
2 0.029 0.169 0.878 50.4 0.0 ?
3 0.029 0.331 0.378 50.4 0.0 ?
4 -0.029 0.669 0.622 50.4 0.0 ?
5 0.220 0.607 0.748 11.5 0.0 ?
6 0.220 0.893 0.248 11.5 0.0 ?
7 0.500 0.047 0.825 1123.5 92.7 ?
8 0.780 0.107 0.752 11.5 0.0 ?
9 0.780 0.393 0.252 11.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
