# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_2 # was data_EW-109
_database_code_depnum_ccdc_archive 'CCDC 2252043'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H65 Fe2 N4 Se2'
_chemical_formula_weight         991.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.2202(5)
_cell_length_b                   18.5554(8)
_cell_length_c                   13.4719(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.726(3)
_cell_angle_gamma                90
_cell_volume                     2373.33(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20068
_cell_measurement_theta_min      4.657
_cell_measurement_theta_max      72.287

_exptl_crystal_description       rod
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             1026
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    6.929
_shelx_estimated_absorpt_T_min   0.423
_shelx_estimated_absorpt_T_max   0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
'Rigaku Rapid II curved image plate diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20068
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.657
_diffrn_reflns_theta_max         72.287
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_point_group_measured_fraction_full 0.921
_reflns_number_total             8315
_reflns_number_gt                6941
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_max     0.827
_reflns_Friedel_fraction_full    0.868

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1460 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Refined as a 2-component inversion twin.

Atoms C4 and C5 were subjected to a rigid bond restraint (RIGU). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+14.7304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.015(11)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8315
_refine_ls_number_parameters     537
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1401
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4489(14) 0.5498(7) 0.4457(9) 0.032(3) Uani 1 1 d . . . . .
H1A H 0.372890 0.579186 0.396264 0.048 Uiso 1 1 calc R U . . .
H1B H 0.441571 0.500449 0.418306 0.048 Uiso 1 1 calc R U . . .
H1C H 0.540062 0.570293 0.452219 0.048 Uiso 1 1 calc R U . . .
C2 C 0.4366(12) 0.5491(7) 0.5535(9) 0.023(3) Uani 1 1 d . . . . .
C3 C 0.4668(12) 0.6147(7) 0.6108(9) 0.024(3) Uani 1 1 d . . . . .
H3 H 0.496493 0.652479 0.576360 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4605(13) 0.6335(7) 0.7092(9) 0.025(3) Uani 1 1 d . . . . .
C5 C 0.4985(18) 0.7111(7) 0.7443(11) 0.044(4) Uani 1 1 d . . . . .
H5A H 0.414574 0.736433 0.744771 0.065 Uiso 1 1 calc R U . . .
H5B H 0.534066 0.735056 0.694565 0.065 Uiso 1 1 calc R U . . .
H5C H 0.571275 0.711749 0.816338 0.065 Uiso 1 1 calc R U . . .
C6 C 0.3752(11) 0.4225(6) 0.5341(8) 0.017(2) Uani 1 1 d . . . . .
C7 C 0.4871(12) 0.3721(7) 0.5621(9) 0.022(3) Uani 1 1 d . . . . .
C8 C 0.4623(12) 0.3043(7) 0.5143(9) 0.028(3) Uani 1 1 d . . . . .
H8 H 0.536824 0.270215 0.531458 0.034 Uiso 1 1 calc R U . . .
C9 C 0.3300(13) 0.2862(7) 0.4420(9) 0.027(3) Uani 1 1 d . . . . .
H9 H 0.313624 0.239361 0.411218 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2207(13) 0.3363(7) 0.4141(9) 0.024(3) Uani 1 1 d . . . . .
H10 H 0.130921 0.323362 0.363313 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2401(12) 0.4039(7) 0.4586(8) 0.022(3) Uani 1 1 d . . . . .
C12 C 0.6357(12) 0.3918(7) 0.6378(8) 0.023(3) Uani 1 1 d . . . . .
H12 H 0.627377 0.432595 0.683690 0.028 Uiso 1 1 calc R U . . .
C13 C 0.7234(13) 0.4182(9) 0.5748(10) 0.040(4) Uani 1 1 d . . . . .
H13A H 0.725684 0.380868 0.523932 0.060 Uiso 1 1 calc R U . . .
H13B H 0.819608 0.428426 0.624057 0.060 Uiso 1 1 calc R U . . .
H13C H 0.681275 0.462177 0.535752 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7118(13) 0.3301(7) 0.7118(10) 0.032(3) Uani 1 1 d . . . . .
H14A H 0.725182 0.290062 0.669033 0.048 Uiso 1 1 calc R U . . .
H14B H 0.655323 0.313770 0.752474 0.048 Uiso 1 1 calc R U . . .
H14C H 0.803761 0.346901 0.761212 0.048 Uiso 1 1 calc R U . . .
C15 C 0.1175(11) 0.4572(7) 0.4222(8) 0.024(3) Uani 1 1 d . . . . .
H15 H 0.142607 0.498861 0.472866 0.028 Uiso 1 1 calc R U . . .
C16 C 0.0919(14) 0.4859(8) 0.3108(10) 0.041(3) Uani 1 1 d . . . . .
H16A H 0.179365 0.506522 0.309218 0.061 Uiso 1 1 calc R U . . .
H16B H 0.018961 0.523236 0.292499 0.061 Uiso 1 1 calc R U . . .
H16C H 0.060860 0.446436 0.258990 0.061 Uiso 1 1 calc R U . . .
C17 C -0.0198(12) 0.4248(8) 0.4221(9) 0.034(3) Uani 1 1 d . . . . .
H17A H -0.101670 0.425242 0.358576 0.040 Uiso 1 1 calc R U . . .
H17B H -0.023409 0.404094 0.485566 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4194(12) 0.6076(6) 0.8758(9) 0.021(2) Uani 1 1 d . . . . .
H18 H 0.376292 0.565017 0.897420 0.025 Uiso 1 1 calc R U . . .
C19 C 0.5661(13) 0.6120(7) 0.9594(8) 0.028(3) Uani 1 1 d . . . . .
H19A H 0.620902 0.570208 0.952949 0.042 Uiso 1 1 calc R U . . .
H19B H 0.560882 0.612452 1.030628 0.042 Uiso 1 1 calc R U . . .
H19C H 0.611742 0.656322 0.949122 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3202(11) 0.6698(7) 0.8720(8) 0.024(2) Uani 1 1 d . . . . .
C21 C 0.3599(14) 0.7276(7) 0.9408(10) 0.031(3) Uani 1 1 d . . . . .
H21 H 0.450986 0.728612 0.995638 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2667(16) 0.7845(8) 0.9302(11) 0.043(3) Uani 1 1 d . . . . .
H22 H 0.294975 0.824293 0.977803 0.052 Uiso 1 1 calc R U . . .
C23 C 0.1332(14) 0.7837(7) 0.8511(11) 0.037(3) Uani 1 1 d . . . . .
H23 H 0.070981 0.823351 0.842361 0.045 Uiso 1 1 calc R U . . .
C24 C 0.0929(15) 0.7247(8) 0.7860(11) 0.042(3) Uani 1 1 d . . . . .
H24 H 0.000163 0.722532 0.733596 0.050 Uiso 1 1 calc R U . . .
C25 C 0.1859(12) 0.6675(7) 0.7951(10) 0.030(3) Uani 1 1 d . . . . .
H25 H 0.156692 0.627266 0.748537 0.036 Uiso 1 1 calc R U . . .
C26 C 0.2001(14) 0.3342(7) 1.1302(9) 0.028(3) Uani 1 1 d . . . . .
H26A H 0.162926 0.380994 1.141186 0.043 Uiso 1 1 calc R U . . .
H26B H 0.295179 0.327661 1.183640 0.043 Uiso 1 1 calc R U . . .
H26C H 0.138677 0.295673 1.137387 0.043 Uiso 1 1 calc R U . . .
C27 C 0.2053(11) 0.3318(7) 1.0194(8) 0.020(2) Uani 1 1 d . . . . .
C28 C 0.1707(12) 0.2661(6) 0.9652(8) 0.021(2) Uani 1 1 d . . . . .
H28 H 0.134401 0.230808 0.999188 0.025 Uiso 1 1 calc R U . . .
C29 C 0.1809(12) 0.2438(6) 0.8685(9) 0.020(2) Uani 1 1 d . . . . .
C30 C 0.1324(13) 0.1668(7) 0.8355(9) 0.026(3) Uani 1 1 d . . . . .
H30A H 0.035967 0.167345 0.782493 0.039 Uiso 1 1 calc R U . . .
H30B H 0.134915 0.139363 0.898389 0.039 Uiso 1 1 calc R U . . .
H30C H 0.195068 0.144096 0.804503 0.039 Uiso 1 1 calc R U . . .
C31 C 0.2595(11) 0.4598(7) 1.0359(8) 0.019(2) Uani 1 1 d . . . . .
C32 C 0.3902(12) 0.4774(7) 1.1169(9) 0.022(3) Uani 1 1 d . . . . .
C33 C 0.4022(13) 0.5466(7) 1.1631(10) 0.029(3) Uani 1 1 d . . . . .
H33 H 0.488756 0.560344 1.217230 0.035 Uiso 1 1 calc R U . . .
C34 C 0.2918(13) 0.5945(7) 1.1318(10) 0.030(3) Uani 1 1 d . . . . .
H34 H 0.302814 0.640977 1.163588 0.036 Uiso 1 1 calc R U . . .
C35 C 0.1654(13) 0.5751(7) 1.0545(10) 0.025(3) Uani 1 1 d . . . . .
H35 H 0.089935 0.608692 1.034305 0.030 Uiso 1 1 calc R U . . .
C36 C 0.1432(13) 0.5079(7) 1.0043(9) 0.023(3) Uani 1 1 d . . . . .
C37 C 0.5145(12) 0.4254(7) 1.1565(8) 0.027(3) Uani 1 1 d . . . . .
H37 H 0.488837 0.379822 1.113962 0.032 Uiso 1 1 calc R U . . .
C38 C 0.6467(12) 0.4584(8) 1.1439(9) 0.029(3) Uani 1 1 d . . . . .
H38A H 0.624319 0.471934 1.069055 0.043 Uiso 1 1 calc R U . . .
H38B H 0.723101 0.422867 1.165334 0.043 Uiso 1 1 calc R U . . .
H38C H 0.676333 0.501254 1.189192 0.043 Uiso 1 1 calc R U . . .
C39 C 0.5531(12) 0.4073(8) 1.2761(8) 0.031(3) Uani 1 1 d . . . . .
H39A H 0.468892 0.390488 1.287567 0.046 Uiso 1 1 calc R U . . .
H39B H 0.589684 0.450617 1.319126 0.046 Uiso 1 1 calc R U . . .
H39C H 0.625065 0.369499 1.297337 0.046 Uiso 1 1 calc R U . . .
C40 C -0.0032(12) 0.4869(7) 0.9254(9) 0.025(3) Uani 1 1 d . . . . .
H40 H 0.008787 0.448454 0.877475 0.030 Uiso 1 1 calc R U . . .
C41 C -0.0807(13) 0.5499(7) 0.8554(10) 0.033(3) Uani 1 1 d . . . . .
H41A H -0.020362 0.571895 0.821737 0.049 Uiso 1 1 calc R U . . .
H41B H -0.103934 0.585859 0.899621 0.049 Uiso 1 1 calc R U . . .
H41C H -0.167585 0.532393 0.800040 0.049 Uiso 1 1 calc R U . . .
C42 C -0.0894(12) 0.4555(8) 0.9862(10) 0.037(3) Uani 1 1 d . . . . .
H42A H -0.184967 0.444960 0.936088 0.055 Uiso 1 1 calc R U . . .
H42B H -0.093646 0.490379 1.039552 0.055 Uiso 1 1 calc R U . . .
H42C H -0.044919 0.410972 1.022091 0.055 Uiso 1 1 calc R U . . .
C43 C 0.2540(11) 0.2606(7) 0.7131(8) 0.022(3) Uani 1 1 d . . . . .
H43 H 0.269938 0.305032 0.677043 0.026 Uiso 1 1 calc R U . . .
C44 C 0.3947(13) 0.2196(7) 0.7505(9) 0.027(3) Uani 1 1 d . . . . .
H44A H 0.424377 0.212618 0.689863 0.041 Uiso 1 1 calc R U . . .
H44B H 0.382942 0.172641 0.779353 0.041 Uiso 1 1 calc R U . . .
H44C H 0.466403 0.247532 0.806171 0.041 Uiso 1 1 calc R U . . .
C45 C 0.1291(12) 0.2223(6) 0.6293(8) 0.022(2) Uani 1 1 d . . . . .
C46 C 0.1504(13) 0.1590(7) 0.5814(9) 0.029(3) Uani 1 1 d . . . . .
H46 H 0.242047 0.139031 0.600615 0.034 Uiso 1 1 calc R U . . .
C47 C 0.0352(15) 0.1257(7) 0.5054(10) 0.035(3) Uani 1 1 d . . . . .
H47 H 0.049874 0.083099 0.471736 0.042 Uiso 1 1 calc R U . . .
C48 C -0.1007(14) 0.1525(7) 0.4766(9) 0.032(3) Uani 1 1 d . . . . .
H48 H -0.178552 0.128066 0.425922 0.038 Uiso 1 1 calc R U . . .
C49 C -0.1195(14) 0.2165(7) 0.5247(10) 0.037(3) Uani 1 1 d . . . . .
H49 H -0.211202 0.236219 0.506523 0.044 Uiso 1 1 calc R U . . .
C50 C -0.0026(12) 0.2520(8) 0.6001(10) 0.031(3) Uani 1 1 d . . . . .
H50 H -0.015283 0.296375 0.630524 0.037 Uiso 1 1 calc R U . . .
N1 N 0.3971(9) 0.4900(5) 0.5912(7) 0.020(2) Uani 1 1 d . . . . .
N2 N 0.4198(10) 0.5879(5) 0.7683(7) 0.023(2) Uani 1 1 d . . . . .
N3 N 0.2411(10) 0.3917(5) 0.9793(7) 0.020(2) Uani 1 1 d . . . . .
N4 N 0.2249(10) 0.2872(6) 0.8089(7) 0.024(2) Uani 1 1 d . . . . .
Fe1 Fe 0.27360(17) 0.38963(9) 0.84293(13) 0.0176(4) Uani 1 1 d . . . . .
Fe2 Fe 0.36291(17) 0.48626(9) 0.72662(13) 0.0180(4) Uani 1 1 d . . . . .
Se1 Se 0.13128(11) 0.46527(6) 0.70917(8) 0.0202(3) Uani 1 1 d . . . . .
Se2 Se 0.50387(11) 0.40985(6) 0.85808(9) 0.0209(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.504(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.332(14) . ?
C2 C3 1.413(16) . ?
C3 C4 1.395(15) . ?
C3 H3 0.9500 . ?
C4 N2 1.330(15) . ?
C4 C5 1.520(16) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.417(16) . ?
C6 C11 1.421(15) . ?
C6 N1 1.443(14) . ?
C7 C8 1.392(16) . ?
C7 C12 1.528(15) . ?
C8 C9 1.384(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(17) . ?
C10 H10 0.9500 . ?
C11 C15 1.527(16) . ?
C12 C13 1.526(15) . ?
C12 C14 1.528(17) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.521(16) . ?
C15 C17 1.526(16) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9500 . ?
C17 H17B 0.9500 . ?
C18 N2 1.494(13) . ?
C18 C19 1.508(15) . ?
C18 C20 1.525(16) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.377(16) . ?
C20 C25 1.380(15) . ?
C21 C22 1.395(19) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.368(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.399(17) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.514(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N3 1.344(15) . ?
C27 C28 1.396(15) . ?
C28 C29 1.408(14) . ?
C28 H28 0.9500 . ?
C29 N4 1.328(15) . ?
C29 C30 1.524(16) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.415(15) . ?
C31 C36 1.419(16) . ?
C31 N3 1.452(14) . ?
C32 C33 1.413(17) . ?
C32 C37 1.526(16) . ?
C33 C34 1.375(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(16) . ?
C35 H35 0.9500 . ?
C36 C40 1.530(16) . ?
C37 C39 1.547(14) . ?
C37 C38 1.549(16) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.523(16) . ?
C40 C41 1.526(17) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 N4 1.509(13) . ?
C43 C45 1.530(15) . ?
C43 C44 1.537(15) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.371(16) . ?
C45 C46 1.396(16) . ?
C46 C47 1.387(16) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(18) . ?
C47 H47 0.9500 . ?
C48 C49 1.401(17) . ?
C48 H48 0.9500 . ?
C49 C50 1.411(16) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
N1 Fe2 1.982(9) . ?
N2 Fe2 1.992(10) . ?
N3 Fe1 1.985(9) . ?
N4 Fe1 1.976(10) . ?
Fe1 Se2 2.316(2) . ?
Fe1 Se1 2.322(2) . ?
Fe1 Fe2 2.750(2) . ?
Fe2 Se2 2.309(2) . ?
Fe2 Se1 2.3236(19) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 122.5(10) . . ?
N1 C2 C1 121.4(11) . . ?
C3 C2 C1 116.1(10) . . ?
C4 C3 C2 131.0(11) . . ?
C4 C3 H3 114.5 . . ?
C2 C3 H3 114.5 . . ?
N2 C4 C3 123.0(11) . . ?
N2 C4 C5 121.1(10) . . ?
C3 C4 C5 115.9(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 120.3(11) . . ?
C7 C6 N1 118.7(9) . . ?
C11 C6 N1 120.7(10) . . ?
C8 C7 C6 118.8(10) . . ?
C8 C7 C12 119.4(11) . . ?
C6 C7 C12 121.6(10) . . ?
C9 C8 C7 120.5(12) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.3(12) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 121.3(12) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C6 118.6(11) . . ?
C10 C11 C15 118.9(11) . . ?
C6 C11 C15 122.5(11) . . ?
C13 C12 C7 110.4(9) . . ?
C13 C12 C14 109.9(10) . . ?
C7 C12 C14 113.3(10) . . ?
C13 C12 H12 107.7 . . ?
C7 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 108.3(10) . . ?
C16 C15 C11 111.4(10) . . ?
C17 C15 C11 113.0(11) . . ?
C16 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C11 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 120.0 . . ?
C15 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
N2 C18 C19 112.3(9) . . ?
N2 C18 C20 113.2(9) . . ?
C19 C18 C20 116.7(10) . . ?
N2 C18 H18 104.4 . . ?
C19 C18 H18 104.4 . . ?
C20 C18 H18 104.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 119.5(12) . . ?
C21 C20 C18 122.7(10) . . ?
C25 C20 C18 117.8(11) . . ?
C20 C21 C22 120.0(12) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.8(13) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 118.6(13) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 121.1(13) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C24 119.8(12) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 124.5(10) . . ?
N3 C27 C26 119.0(10) . . ?
C28 C27 C26 116.5(11) . . ?
C27 C28 C29 130.5(11) . . ?
C27 C28 H28 114.8 . . ?
C29 C28 H28 114.8 . . ?
N4 C29 C28 122.7(11) . . ?
N4 C29 C30 122.6(10) . . ?
C28 C29 C30 114.7(10) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 122.2(11) . . ?
C32 C31 N3 120.5(10) . . ?
C36 C31 N3 117.3(10) . . ?
C33 C32 C31 116.9(11) . . ?
C33 C32 C37 119.7(10) . . ?
C31 C32 C37 123.4(11) . . ?
C34 C33 C32 121.7(11) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C35 C34 C33 119.8(12) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 122.7(12) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C35 C36 C31 116.6(11) . . ?
C35 C36 C40 120.3(11) . . ?
C31 C36 C40 122.9(11) . . ?
C32 C37 C39 111.1(9) . . ?
C32 C37 C38 111.0(10) . . ?
C39 C37 C38 107.7(9) . . ?
C32 C37 H37 109.0 . . ?
C39 C37 H37 109.0 . . ?
C38 C37 H37 109.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 110.7(10) . . ?
C42 C40 C36 109.6(9) . . ?
C41 C40 C36 112.6(11) . . ?
C42 C40 H40 107.9 . . ?
C41 C40 H40 107.9 . . ?
C36 C40 H40 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 C45 114.1(9) . . ?
N4 C43 C44 109.7(9) . . ?
C45 C43 C44 115.8(10) . . ?
N4 C43 H43 105.4 . . ?
C45 C43 H43 105.4 . . ?
C44 C43 H43 105.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 120.6(11) . . ?
C50 C45 C43 119.2(11) . . ?
C46 C45 C43 120.2(10) . . ?
C47 C46 C45 118.8(12) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C46 C47 C48 122.3(12) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
C47 C48 C49 118.0(12) . . ?
C47 C48 H48 121.0 . . ?
C49 C48 H48 121.0 . . ?
C48 C49 C50 120.3(13) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C45 C50 C49 119.9(13) . . ?
C45 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C2 N1 C6 121.4(9) . . ?
C2 N1 Fe2 124.1(8) . . ?
C6 N1 Fe2 114.5(7) . . ?
C4 N2 C18 122.5(10) . . ?
C4 N2 Fe2 123.8(8) . . ?
C18 N2 Fe2 113.6(7) . . ?
C27 N3 C31 120.7(9) . . ?
C27 N3 Fe1 121.3(8) . . ?
C31 N3 Fe1 118.0(7) . . ?
C29 N4 C43 122.5(10) . . ?
C29 N4 Fe1 123.7(8) . . ?
C43 N4 Fe1 113.6(7) . . ?
N4 Fe1 N3 96.9(4) . . ?
N4 Fe1 Se2 109.7(3) . . ?
N3 Fe1 Se2 115.3(3) . . ?
N4 Fe1 Se1 111.7(3) . . ?
N3 Fe1 Se1 115.8(3) . . ?
Se2 Fe1 Se1 107.13(8) . . ?
N4 Fe1 Fe2 127.1(3) . . ?
N3 Fe1 Fe2 136.0(3) . . ?
Se2 Fe1 Fe2 53.41(6) . . ?
Se1 Fe1 Fe2 53.73(5) . . ?
N1 Fe2 N2 95.4(4) . . ?
N1 Fe2 Se2 117.0(3) . . ?
N2 Fe2 Se2 109.3(3) . . ?
N1 Fe2 Se1 115.7(3) . . ?
N2 Fe2 Se1 111.5(3) . . ?
Se2 Fe2 Se1 107.32(8) . . ?
N1 Fe2 Fe1 139.1(3) . . ?
N2 Fe2 Fe1 125.5(3) . . ?
Se2 Fe2 Fe1 53.64(5) . . ?
Se1 Fe2 Fe1 53.68(6) . . ?
Fe1 Se1 Fe2 72.59(6) . . ?
Fe2 Se2 Fe1 72.95(6) . . ?

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 C2 C3 C4 -2(2) . . . . ?
C1 C2 C3 C4 177.1(13) . . . . ?
C2 C3 C4 N2 -1(2) . . . . ?
C2 C3 C4 C5 -178.7(13) . . . . ?
C11 C6 C7 C8 0.0(16) . . . . ?
N1 C6 C7 C8 174.0(10) . . . . ?
C11 C6 C7 C12 176.3(10) . . . . ?
N1 C6 C7 C12 -9.7(15) . . . . ?
C6 C7 C8 C9 -1.0(17) . . . . ?
C12 C7 C8 C9 -177.3(11) . . . . ?
C7 C8 C9 C10 1.6(18) . . . . ?
C8 C9 C10 C11 -1.2(18) . . . . ?
C9 C10 C11 C6 0.3(17) . . . . ?
C9 C10 C11 C15 178.1(10) . . . . ?
C7 C6 C11 C10 0.3(16) . . . . ?
N1 C6 C11 C10 -173.5(10) . . . . ?
C7 C6 C11 C15 -177.5(10) . . . . ?
N1 C6 C11 C15 8.7(15) . . . . ?
C8 C7 C12 C13 83.3(15) . . . . ?
C6 C7 C12 C13 -92.9(13) . . . . ?
C8 C7 C12 C14 -40.5(14) . . . . ?
C6 C7 C12 C14 143.3(11) . . . . ?
C10 C11 C15 C16 -73.6(15) . . . . ?
C6 C11 C15 C16 104.2(13) . . . . ?
C10 C11 C15 C17 48.6(14) . . . . ?
C6 C11 C15 C17 -133.6(11) . . . . ?
N2 C18 C20 C21 -132.8(12) . . . . ?
C19 C18 C20 C21 -0.2(17) . . . . ?
N2 C18 C20 C25 46.5(15) . . . . ?
C19 C18 C20 C25 179.1(11) . . . . ?
C25 C20 C21 C22 -2.3(19) . . . . ?
C18 C20 C21 C22 176.9(11) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C22 C23 C24 C25 -3(2) . . . . ?
C21 C20 C25 C24 1.7(19) . . . . ?
C18 C20 C25 C24 -177.6(12) . . . . ?
C23 C24 C25 C20 1(2) . . . . ?
N3 C27 C28 C29 9(2) . . . . ?
C26 C27 C28 C29 -171.7(12) . . . . ?
C27 C28 C29 N4 -2(2) . . . . ?
C27 C28 C29 C30 179.8(12) . . . . ?
C36 C31 C32 C33 -2.1(16) . . . . ?
N3 C31 C32 C33 176.0(10) . . . . ?
C36 C31 C32 C37 176.7(10) . . . . ?
N3 C31 C32 C37 -5.2(16) . . . . ?
C31 C32 C33 C34 0.6(17) . . . . ?
C37 C32 C33 C34 -178.3(11) . . . . ?
C32 C33 C34 C35 0.7(19) . . . . ?
C33 C34 C35 C36 -0.6(19) . . . . ?
C34 C35 C36 C31 -0.9(18) . . . . ?
C34 C35 C36 C40 175.0(11) . . . . ?
C32 C31 C36 C35 2.2(16) . . . . ?
N3 C31 C36 C35 -175.9(10) . . . . ?
C32 C31 C36 C40 -173.5(10) . . . . ?
N3 C31 C36 C40 8.4(16) . . . . ?
C33 C32 C37 C39 61.4(14) . . . . ?
C31 C32 C37 C39 -117.4(12) . . . . ?
C33 C32 C37 C38 -58.4(13) . . . . ?
C31 C32 C37 C38 122.8(11) . . . . ?
C35 C36 C40 C42 -85.4(15) . . . . ?
C31 C36 C40 C42 90.2(13) . . . . ?
C35 C36 C40 C41 38.3(15) . . . . ?
C31 C36 C40 C41 -146.1(11) . . . . ?
N4 C43 C45 C50 44.6(15) . . . . ?
C44 C43 C45 C50 173.4(10) . . . . ?
N4 C43 C45 C46 -137.1(11) . . . . ?
C44 C43 C45 C46 -8.3(15) . . . . ?
C50 C45 C46 C47 -1.4(18) . . . . ?
C43 C45 C46 C47 -179.6(10) . . . . ?
C45 C46 C47 C48 -1.2(19) . . . . ?
C46 C47 C48 C49 1.9(19) . . . . ?
C47 C48 C49 C50 -0.2(19) . . . . ?
C46 C45 C50 C49 3.2(18) . . . . ?
C43 C45 C50 C49 -178.6(11) . . . . ?
C48 C49 C50 C45 -2.4(19) . . . . ?
C3 C2 N1 C6 -176.2(10) . . . . ?
C1 C2 N1 C6 5.0(17) . . . . ?
C3 C2 N1 Fe2 4.1(16) . . . . ?
C1 C2 N1 Fe2 -174.7(9) . . . . ?
C7 C6 N1 C2 95.1(13) . . . . ?
C11 C6 N1 C2 -91.0(13) . . . . ?
C7 C6 N1 Fe2 -85.2(10) . . . . ?
C11 C6 N1 Fe2 88.8(10) . . . . ?
C3 C4 N2 C18 177.3(11) . . . . ?
C5 C4 N2 C18 -4.9(18) . . . . ?
C3 C4 N2 Fe2 0.3(17) . . . . ?
C5 C4 N2 Fe2 178.2(10) . . . . ?
C19 C18 N2 C4 -72.5(14) . . . . ?
C20 C18 N2 C4 62.2(14) . . . . ?
C19 C18 N2 Fe2 104.8(10) . . . . ?
C20 C18 N2 Fe2 -120.6(9) . . . . ?
C28 C27 N3 C31 172.8(10) . . . . ?
C26 C27 N3 C31 -6.7(16) . . . . ?
C28 C27 N3 Fe1 -8.3(15) . . . . ?
C26 C27 N3 Fe1 172.2(8) . . . . ?
C32 C31 N3 C27 85.5(13) . . . . ?
C36 C31 N3 C27 -96.4(13) . . . . ?
C32 C31 N3 Fe1 -93.4(11) . . . . ?
C36 C31 N3 Fe1 84.7(11) . . . . ?
C28 C29 N4 C43 171.8(10) . . . . ?
C30 C29 N4 C43 -10.6(17) . . . . ?
C28 C29 N4 Fe1 -3.0(16) . . . . ?
C30 C29 N4 Fe1 174.7(8) . . . . ?
C45 C43 N4 C29 55.9(14) . . . . ?
C44 C43 N4 C29 -75.8(13) . . . . ?
C45 C43 N4 Fe1 -128.9(8) . . . . ?
C44 C43 N4 Fe1 99.4(10) . . . . ?

_refine_diff_density_max         1.436
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.133



####################################################################### 
# 
# 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_1 # was data_EW-124
_database_code_depnum_ccdc_archive 'CCDC 2252044'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2023-03-27 deposited with the CCDC.	2023-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H66 Fe2 N4 S2'
_chemical_formula_weight         898.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.6176(8)
_cell_length_b                   16.6881(9)
_cell_length_c                   21.1555(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4807.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    46761
_cell_measurement_theta_min      3.373
_cell_measurement_theta_max      67.399

_exptl_crystal_description       fragment
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.921
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus X-ray tube'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_measurement_device_type  
'Rigaku Rapid II curved image plate diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46761
_diffrn_reflns_av_unetI/netI     0.1024
_diffrn_reflns_av_R_equivalents  0.1351
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.373
_diffrn_reflns_theta_max         67.399
_diffrn_reflns_theta_full        67.399
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             8405
_reflns_number_gt                6053
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.969

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1460 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+12.0072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.004(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8405
_refine_ls_number_parameters     540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1726
_refine_ls_wR_factor_gt          0.1456
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 1.1348(7) 1.3191(6) 0.8461(4) 0.048(2) Uani 1 1 d . . . . .
H1A H 1.201235 1.340737 0.841114 0.072 Uiso 1 1 calc R U . . .
H1B H 1.110149 1.332017 0.888415 0.072 Uiso 1 1 calc R U . . .
H1C H 1.091424 1.342707 0.814213 0.072 Uiso 1 1 calc R U . . .
C2 C 1.1373(6) 1.2287(5) 0.8377(4) 0.036(2) Uani 1 1 d . . . . .
C3 C 1.2290(6) 1.1948(5) 0.8276(4) 0.036(2) Uani 1 1 d . . . . .
H3 H 1.279993 1.232246 0.819365 0.043 Uiso 1 1 calc R U . . .
C4 C 1.2583(6) 1.1153(6) 0.8277(4) 0.038(2) Uani 1 1 d . . . . .
C5 C 1.3664(6) 1.1000(6) 0.8250(5) 0.046(2) Uani 1 1 d . . . . .
H5A H 1.379472 1.043860 0.835820 0.069 Uiso 1 1 calc R U . . .
H5B H 1.399986 1.135020 0.855236 0.069 Uiso 1 1 calc R U . . .
H5C H 1.390557 1.110972 0.782259 0.069 Uiso 1 1 calc R U . . .
C6 C 0.8757(6) 1.1883(6) 0.8326(4) 0.042(2) Uani 1 1 d . . . . .
H6A H 0.883539 1.191665 0.786662 0.062 Uiso 1 1 calc R U . . .
H6B H 0.815676 1.216450 0.845245 0.062 Uiso 1 1 calc R U . . .
H6C H 0.871178 1.131921 0.845297 0.062 Uiso 1 1 calc R U . . .
C7 C 0.9643(7) 1.2271(6) 0.8650(4) 0.040(2) Uani 1 1 d . . . . .
H7 H 0.967521 1.284798 0.852478 0.049 Uiso 1 1 calc R U . . .
C8 C 0.9564(7) 1.2215(6) 0.9372(4) 0.040(2) Uani 1 1 d . . . . .
C9 C 1.0272(7) 1.1838(6) 0.9743(4) 0.044(2) Uani 1 1 d . . . . .
H9 H 1.084336 1.161999 0.955061 0.053 Uiso 1 1 calc R U . . .
C10 C 1.0143(8) 1.1780(7) 1.0398(5) 0.057(3) Uani 1 1 d . . . . .
H10 H 1.062502 1.151668 1.064765 0.069 Uiso 1 1 calc R U . . .
C11 C 0.9324(8) 1.2103(6) 1.0685(5) 0.052(3) Uani 1 1 d . . . . .
H11 H 0.923218 1.205277 1.112794 0.062 Uiso 1 1 calc R U . . .
C12 C 0.8650(8) 1.2494(7) 1.0324(5) 0.057(3) Uani 1 1 d . . . . .
H12 H 0.809219 1.272957 1.051894 0.068 Uiso 1 1 calc R U . . .
C13 C 0.8766(8) 1.2551(6) 0.9674(4) 0.052(3) Uani 1 1 d . . . . .
H13 H 0.828683 1.282786 0.943167 0.063 Uiso 1 1 calc R U . . .
C14 C 1.2303(6) 0.9742(6) 0.8374(4) 0.038(2) Uani 1 1 d . . . . .
C15 C 1.2584(6) 0.9289(6) 0.7839(4) 0.036(2) Uani 1 1 d . . . . .
C16 C 1.2945(7) 0.8522(6) 0.7927(4) 0.040(2) Uani 1 1 d . . . . .
H16 H 1.311874 0.821077 0.756789 0.048 Uiso 1 1 calc R U . . .
C17 C 1.3060(7) 0.8198(6) 0.8524(4) 0.044(2) Uani 1 1 d . . . . .
H17 H 1.334038 0.768090 0.857555 0.053 Uiso 1 1 calc R U . . .
C18 C 1.2762(6) 0.8633(6) 0.9042(4) 0.043(2) Uani 1 1 d . . . . .
H18 H 1.282205 0.840059 0.945046 0.051 Uiso 1 1 calc R U . . .
C19 C 1.2375(6) 0.9403(6) 0.8989(4) 0.035(2) Uani 1 1 d . . . . .
C20 C 1.2493(7) 0.9627(6) 0.7177(4) 0.039(2) Uani 1 1 d . . . . .
H20 H 1.220550 1.017730 0.720895 0.047 Uiso 1 1 calc R U . . .
C21 C 1.3495(7) 0.9696(7) 0.6851(5) 0.055(3) Uani 1 1 d . . . . .
H21A H 1.376308 0.915862 0.677929 0.082 Uiso 1 1 calc R U . . .
H21B H 1.394429 1.000164 0.712047 0.082 Uiso 1 1 calc R U . . .
H21C H 1.341724 0.997111 0.644478 0.082 Uiso 1 1 calc R U . . .
C22 C 1.1812(7) 0.9119(6) 0.6766(4) 0.049(2) Uani 1 1 d . . . . .
H22A H 1.172438 0.937807 0.635420 0.073 Uiso 1 1 calc R U . . .
H22B H 1.117250 0.906534 0.697484 0.073 Uiso 1 1 calc R U . . .
H22C H 1.210083 0.858642 0.670570 0.073 Uiso 1 1 calc R U . . .
C23 C 1.2055(7) 0.9856(6) 0.9571(4) 0.043(2) Uani 1 1 d . . . . .
H23 H 1.159237 1.028433 0.942721 0.052 Uiso 1 1 calc R U . . .
C24 C 1.1493(7) 0.9331(6) 1.0039(4) 0.051(3) Uani 1 1 d . . . . .
H24A H 1.100482 0.901141 0.981058 0.077 Uiso 1 1 calc R U . . .
H24B H 1.116160 0.967138 1.035004 0.077 Uiso 1 1 calc R U . . .
H24C H 1.195357 0.897299 1.025596 0.077 Uiso 1 1 calc R U . . .
C25 C 1.2922(8) 1.0280(7) 0.9895(5) 0.060(3) Uani 1 1 d . . . . .
H25A H 1.323615 1.064668 0.959478 0.091 Uiso 1 1 calc R U . . .
H25B H 1.340049 0.988003 1.003672 0.091 Uiso 1 1 calc R U . . .
H25C H 1.268206 1.058414 1.026005 0.091 Uiso 1 1 calc R U . . .
C26 C 0.7844(7) 0.6789(6) 0.8380(5) 0.047(2) Uani 1 1 d . . . . .
H26A H 0.717159 0.658055 0.838131 0.071 Uiso 1 1 calc R U . . .
H26B H 0.816256 0.666057 0.878300 0.071 Uiso 1 1 calc R U . . .
H26C H 0.821374 0.654396 0.803288 0.071 Uiso 1 1 calc R U . . .
C27 C 0.7821(6) 0.7687(6) 0.8293(4) 0.040(2) Uani 1 1 d . . . . .
C28 C 0.6902(7) 0.8027(6) 0.8182(4) 0.046(2) Uani 1 1 d . . . . .
H28 H 0.638744 0.764861 0.812651 0.056 Uiso 1 1 calc R U . . .
C29 C 0.6608(7) 0.8816(6) 0.8138(4) 0.042(2) Uani 1 1 d . . . . .
C30 C 0.5521(6) 0.8967(6) 0.8083(5) 0.048(3) Uani 1 1 d . . . . .
H30A H 0.541012 0.949170 0.788790 0.072 Uiso 1 1 calc R U . . .
H30B H 0.522367 0.895817 0.850491 0.072 Uiso 1 1 calc R U . . .
H30C H 0.522229 0.854889 0.782080 0.072 Uiso 1 1 calc R U . . .
C31 C 1.0429(6) 0.8097(6) 0.8171(4) 0.042(2) Uani 1 1 d . . . . .
H31A H 1.029933 0.814240 0.771632 0.063 Uiso 1 1 calc R U . . .
H31B H 1.102614 0.778129 0.823806 0.063 Uiso 1 1 calc R U . . .
H31C H 1.051707 0.863375 0.835064 0.063 Uiso 1 1 calc R U . . .
C32 C 0.9567(6) 0.7687(6) 0.8491(4) 0.041(2) Uani 1 1 d . . . . .
H32 H 0.951828 0.712855 0.832197 0.049 Uiso 1 1 calc R U . . .
C33 C 0.9724(7) 0.7636(6) 0.9201(4) 0.043(2) Uani 1 1 d . . . . .
C34 C 1.0505(8) 0.7206(7) 0.9451(5) 0.055(3) Uani 1 1 d . . . . .
H34 H 1.093318 0.692842 0.917208 0.066 Uiso 1 1 calc R U . . .
C35 C 1.0680(8) 0.7170(7) 1.0097(5) 0.061(3) Uani 1 1 d . . . . .
H35 H 1.121727 0.686692 1.025360 0.073 Uiso 1 1 calc R U . . .
C36 C 1.0082(8) 0.7570(7) 1.0506(5) 0.061(3) Uani 1 1 d . . . . .
H36 H 1.020807 0.755547 1.094761 0.074 Uiso 1 1 calc R U . . .
C37 C 0.9296(8) 0.7993(7) 1.0275(5) 0.057(3) Uani 1 1 d . . . . .
H37 H 0.887612 0.827070 1.055841 0.069 Uiso 1 1 calc R U . . .
C38 C 0.9109(7) 0.8019(6) 0.9630(4) 0.044(2) Uani 1 1 d . . . . .
H38 H 0.855136 0.830384 0.947892 0.052 Uiso 1 1 calc R U . . .
C39 C 0.6858(6) 1.0239(6) 0.8159(4) 0.039(2) Uani 1 1 d . . . . .
C40 C 0.6556(6) 1.0614(6) 0.8735(4) 0.038(2) Uani 1 1 d . . . . .
C41 C 0.6180(7) 1.1379(6) 0.8702(5) 0.045(2) Uani 1 1 d . . . . .
H41 H 0.598573 1.164037 0.908025 0.054 Uiso 1 1 calc R U . . .
C42 C 0.6076(7) 1.1776(6) 0.8130(5) 0.048(2) Uani 1 1 d . . . . .
H42 H 0.579288 1.229650 0.811776 0.057 Uiso 1 1 calc R U . . .
C43 C 0.6383(6) 1.1415(6) 0.7583(4) 0.042(2) Uani 1 1 d . . . . .
H43 H 0.632459 1.170038 0.719598 0.050 Uiso 1 1 calc R U . . .
C44 C 0.6781(6) 1.0641(6) 0.7573(4) 0.040(2) Uani 1 1 d . . . . .
C45 C 0.6633(7) 1.0200(6) 0.9370(4) 0.047(3) Uani 1 1 d . . . . .
H45 H 0.694101 0.966328 0.930228 0.057 Uiso 1 1 calc R U . . .
C46 C 0.7285(7) 1.0673(7) 0.9822(5) 0.059(3) Uani 1 1 d . . . . .
H46A H 0.795174 1.070383 0.964994 0.088 Uiso 1 1 calc R U . . .
H46B H 0.730147 1.040335 1.023377 0.088 Uiso 1 1 calc R U . . .
H46C H 0.702035 1.121507 0.987391 0.088 Uiso 1 1 calc R U . . .
C47 C 0.5614(7) 1.0069(7) 0.9666(5) 0.060(3) Uani 1 1 d . . . . .
H47A H 0.531642 1.058919 0.976445 0.090 Uiso 1 1 calc R U . . .
H47B H 0.568078 0.975504 1.005473 0.090 Uiso 1 1 calc R U . . .
H47C H 0.519427 0.977983 0.936641 0.090 Uiso 1 1 calc R U . . .
C48 C 0.7101(7) 1.0271(6) 0.6959(4) 0.043(2) Uani 1 1 d . . . . .
H48 H 0.751663 0.979502 0.706421 0.051 Uiso 1 1 calc R U . . .
C49 C 0.7726(7) 1.0835(6) 0.6559(4) 0.047(2) Uani 1 1 d . . . . .
H49A H 0.804167 1.053149 0.621853 0.070 Uiso 1 1 calc R U . . .
H49B H 0.822990 1.108379 0.682496 0.070 Uiso 1 1 calc R U . . .
H49C H 0.730678 1.125265 0.637616 0.070 Uiso 1 1 calc R U . . .
C50 C 0.6215(7) 0.9966(7) 0.6577(5) 0.064(3) Uani 1 1 d . . . . .
H50A H 0.579161 1.041937 0.646484 0.096 Uiso 1 1 calc R U . . .
H50B H 0.584145 0.958227 0.683250 0.096 Uiso 1 1 calc R U . . .
H50C H 0.644630 0.970269 0.619091 0.096 Uiso 1 1 calc R U . . .
N1 N 1.0548(5) 1.1860(5) 0.8426(3) 0.0398(18) Uani 1 1 d . . . . .
N2 N 1.1940(5) 1.0546(4) 0.8317(3) 0.0355(17) Uani 1 1 d . . . . .
N3 N 0.8646(5) 0.8118(5) 0.8327(3) 0.0431(18) Uani 1 1 d . . . . .
N4 N 0.7240(5) 0.9440(4) 0.8172(3) 0.0376(17) Uani 1 1 d . . . . .
S1 S 0.96310(16) 1.00308(14) 0.74757(10) 0.0387(6) Uani 1 1 d . . . . .
S2 S 0.95427(16) 0.99581(15) 0.90640(11) 0.0417(6) Uani 1 1 d . . . . .
Fe1 Fe 1.04863(9) 1.06788(9) 0.83140(6) 0.0369(4) Uani 1 1 d . . . . .
Fe2 Fe 0.86893(10) 0.93018(9) 0.82412(7) 0.0384(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.519(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.334(11) . ?
C2 C3 1.387(11) . ?
C3 C4 1.387(12) . ?
C3 H3 0.9500 . ?
C4 N2 1.341(10) . ?
C4 C5 1.495(12) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.530(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N1 1.487(11) . ?
C7 C8 1.536(12) . ?
C7 H7 1.0000 . ?
C8 C13 1.379(12) . ?
C8 C9 1.393(12) . ?
C9 C10 1.401(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.361(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(12) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.414(12) . ?
C14 C19 1.422(12) . ?
C14 N2 1.435(11) . ?
C15 C16 1.383(13) . ?
C15 C20 1.516(11) . ?
C16 C17 1.383(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(13) . ?
C18 H18 0.9500 . ?
C19 C23 1.510(12) . ?
C20 C22 1.529(12) . ?
C20 C21 1.532(12) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.528(12) . ?
C23 C25 1.537(12) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.510(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N3 1.336(11) . ?
C27 C28 1.394(13) . ?
C28 C29 1.380(13) . ?
C28 H28 0.9500 . ?
C29 N4 1.351(11) . ?
C29 C30 1.506(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.519(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 N3 1.487(11) . ?
C32 C33 1.519(12) . ?
C32 H32 1.0000 . ?
C33 C34 1.388(13) . ?
C33 C38 1.391(13) . ?
C34 C35 1.388(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.363(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(15) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(13) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.414(12) . ?
C39 C40 1.429(12) . ?
C39 N4 1.431(11) . ?
C40 C41 1.378(13) . ?
C40 C45 1.515(12) . ?
C41 C42 1.387(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.371(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.401(13) . ?
C43 H43 0.9500 . ?
C44 C48 1.502(12) . ?
C45 C46 1.525(13) . ?
C45 C47 1.538(13) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.525(12) . ?
C48 C50 1.539(13) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N1 Fe1 1.987(8) . ?
N2 Fe1 1.991(7) . ?
N3 Fe2 1.985(8) . ?
N4 Fe2 1.993(7) . ?
S1 Fe1 2.381(3) . ?
S1 Fe2 2.397(3) . ?
S2 Fe2 2.362(3) . ?
S2 Fe1 2.370(3) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 123.6(8) . . ?
N1 C2 C1 120.1(8) . . ?
C3 C2 C1 116.2(8) . . ?
C2 C3 C4 130.4(8) . . ?
C2 C3 H3 114.8 . . ?
C4 C3 H3 114.8 . . ?
N2 C4 C3 122.4(8) . . ?
N2 C4 C5 121.1(8) . . ?
C3 C4 C5 116.5(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C6 108.4(7) . . ?
N1 C7 C8 110.3(7) . . ?
C6 C7 C8 111.4(8) . . ?
N1 C7 H7 108.9 . . ?
C6 C7 H7 108.9 . . ?
C8 C7 H7 108.9 . . ?
C13 C8 C9 118.0(9) . . ?
C13 C8 C7 119.4(9) . . ?
C9 C8 C7 122.6(8) . . ?
C8 C9 C10 120.1(9) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.6(10) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.1(9) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 120.8(10) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 121.4(10) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C19 120.0(8) . . ?
C15 C14 N2 121.8(8) . . ?
C19 C14 N2 118.3(8) . . ?
C16 C15 C14 119.0(8) . . ?
C16 C15 C20 119.9(8) . . ?
C14 C15 C20 121.2(8) . . ?
C15 C16 C17 121.6(9) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 119.2(9) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 122.2(9) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C14 117.9(8) . . ?
C18 C19 C23 120.3(8) . . ?
C14 C19 C23 121.8(8) . . ?
C15 C20 C22 111.6(8) . . ?
C15 C20 C21 111.7(8) . . ?
C22 C20 C21 109.0(7) . . ?
C15 C20 H20 108.1 . . ?
C22 C20 H20 108.1 . . ?
C21 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C24 112.6(8) . . ?
C19 C23 C25 111.9(8) . . ?
C24 C23 C25 111.1(7) . . ?
C19 C23 H23 106.9 . . ?
C24 C23 H23 106.9 . . ?
C25 C23 H23 106.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 123.0(9) . . ?
N3 C27 C26 120.7(8) . . ?
C28 C27 C26 116.3(8) . . ?
C29 C28 C27 131.3(9) . . ?
C29 C28 H28 114.4 . . ?
C27 C28 H28 114.4 . . ?
N4 C29 C28 123.2(8) . . ?
N4 C29 C30 120.1(9) . . ?
C28 C29 C30 116.7(8) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C33 112.1(7) . . ?
N3 C32 C31 109.2(7) . . ?
C33 C32 C31 111.0(8) . . ?
N3 C32 H32 108.1 . . ?
C33 C32 H32 108.1 . . ?
C31 C32 H32 108.1 . . ?
C34 C33 C38 116.8(9) . . ?
C34 C33 C32 120.9(9) . . ?
C38 C33 C32 122.3(8) . . ?
C35 C34 C33 121.9(11) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C36 C35 C34 120.2(10) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.4(10) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C38 120.7(11) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 121.0(10) . . ?
C37 C38 H38 119.5 . . ?
C33 C38 H38 119.5 . . ?
C44 C39 C40 121.2(9) . . ?
C44 C39 N4 119.0(8) . . ?
C40 C39 N4 119.7(8) . . ?
C41 C40 C39 118.0(9) . . ?
C41 C40 C45 119.5(9) . . ?
C39 C40 C45 122.5(9) . . ?
C40 C41 C42 121.7(9) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C43 C42 C41 119.7(10) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 122.4(9) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C43 C44 C39 116.9(8) . . ?
C43 C44 C48 120.3(8) . . ?
C39 C44 C48 122.8(9) . . ?
C40 C45 C46 111.2(8) . . ?
C40 C45 C47 111.3(8) . . ?
C46 C45 C47 110.1(8) . . ?
C40 C45 H45 108.0 . . ?
C46 C45 H45 108.0 . . ?
C47 C45 H45 108.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 C49 112.8(8) . . ?
C44 C48 C50 111.2(8) . . ?
C49 C48 C50 110.5(8) . . ?
C44 C48 H48 107.4 . . ?
C49 C48 H48 107.4 . . ?
C50 C48 H48 107.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C2 N1 C7 118.4(8) . . ?
C2 N1 Fe1 123.8(6) . . ?
C7 N1 Fe1 117.4(6) . . ?
C4 N2 C14 119.0(7) . . ?
C4 N2 Fe1 124.4(6) . . ?
C14 N2 Fe1 116.6(5) . . ?
C27 N3 C32 117.5(8) . . ?
C27 N3 Fe2 123.8(6) . . ?
C32 N3 Fe2 118.5(6) . . ?
C29 N4 C39 119.0(7) . . ?
C29 N4 Fe2 123.0(6) . . ?
C39 N4 Fe2 117.9(5) . . ?
Fe1 S1 Fe2 89.37(8) . . ?
Fe2 S2 Fe1 90.50(9) . . ?
N1 Fe1 N2 93.9(3) . . ?
N1 Fe1 S2 116.5(2) . . ?
N2 Fe1 S2 118.7(2) . . ?
N1 Fe1 S1 124.0(2) . . ?
N2 Fe1 S1 115.9(2) . . ?
S2 Fe1 S1 90.17(9) . . ?
N3 Fe2 N4 95.3(3) . . ?
N3 Fe2 S2 114.1(2) . . ?
N4 Fe2 S2 119.2(2) . . ?
N3 Fe2 S1 125.7(2) . . ?
N4 Fe2 S1 114.9(2) . . ?
S2 Fe2 S1 89.96(9) . . ?

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 C2 C3 C4 -8.3(15) . . . . ?
C1 C2 C3 C4 169.2(9) . . . . ?
C2 C3 C4 N2 7.4(16) . . . . ?
C2 C3 C4 C5 -170.7(9) . . . . ?
N1 C7 C8 C13 -179.1(9) . . . . ?
C6 C7 C8 C13 -58.7(12) . . . . ?
N1 C7 C8 C9 1.0(13) . . . . ?
C6 C7 C8 C9 121.5(10) . . . . ?
C13 C8 C9 C10 2.5(15) . . . . ?
C7 C8 C9 C10 -177.7(9) . . . . ?
C8 C9 C10 C11 -0.8(16) . . . . ?
C9 C10 C11 C12 -1.3(17) . . . . ?
C10 C11 C12 C13 1.7(17) . . . . ?
C9 C8 C13 C12 -2.2(16) . . . . ?
C7 C8 C13 C12 177.9(9) . . . . ?
C11 C12 C13 C8 0.1(17) . . . . ?
C19 C14 C15 C16 -1.3(12) . . . . ?
N2 C14 C15 C16 178.9(8) . . . . ?
C19 C14 C15 C20 178.5(8) . . . . ?
N2 C14 C15 C20 -1.3(12) . . . . ?
C14 C15 C16 C17 -1.6(14) . . . . ?
C20 C15 C16 C17 178.6(9) . . . . ?
C15 C16 C17 C18 3.3(15) . . . . ?
C16 C17 C18 C19 -2.0(14) . . . . ?
C17 C18 C19 C14 -0.8(13) . . . . ?
C17 C18 C19 C23 179.8(9) . . . . ?
C15 C14 C19 C18 2.4(12) . . . . ?
N2 C14 C19 C18 -177.7(7) . . . . ?
C15 C14 C19 C23 -178.1(8) . . . . ?
N2 C14 C19 C23 1.7(12) . . . . ?
C16 C15 C20 C22 59.9(11) . . . . ?
C14 C15 C20 C22 -120.0(9) . . . . ?
C16 C15 C20 C21 -62.5(11) . . . . ?
C14 C15 C20 C21 117.6(9) . . . . ?
C18 C19 C23 C24 -42.5(11) . . . . ?
C14 C19 C23 C24 138.1(9) . . . . ?
C18 C19 C23 C25 83.5(11) . . . . ?
C14 C19 C23 C25 -95.9(10) . . . . ?
N3 C27 C28 C29 -6.0(17) . . . . ?
C26 C27 C28 C29 173.5(10) . . . . ?
C27 C28 C29 N4 3.4(17) . . . . ?
C27 C28 C29 C30 -173.5(10) . . . . ?
N3 C32 C33 C34 175.3(9) . . . . ?
C31 C32 C33 C34 -62.3(12) . . . . ?
N3 C32 C33 C38 -5.5(13) . . . . ?
C31 C32 C33 C38 117.0(10) . . . . ?
C38 C33 C34 C35 -1.2(16) . . . . ?
C32 C33 C34 C35 178.1(10) . . . . ?
C33 C34 C35 C36 -0.6(18) . . . . ?
C34 C35 C36 C37 1.3(17) . . . . ?
C35 C36 C37 C38 -0.2(17) . . . . ?
C36 C37 C38 C33 -1.6(16) . . . . ?
C34 C33 C38 C37 2.3(15) . . . . ?
C32 C33 C38 C37 -177.0(9) . . . . ?
C44 C39 C40 C41 0.4(13) . . . . ?
N4 C39 C40 C41 -179.0(8) . . . . ?
C44 C39 C40 C45 -179.8(8) . . . . ?
N4 C39 C40 C45 0.7(13) . . . . ?
C39 C40 C41 C42 1.1(14) . . . . ?
C45 C40 C41 C42 -178.7(9) . . . . ?
C40 C41 C42 C43 -2.2(14) . . . . ?
C41 C42 C43 C44 1.7(14) . . . . ?
C42 C43 C44 C39 -0.2(13) . . . . ?
C42 C43 C44 C48 179.6(9) . . . . ?
C40 C39 C44 C43 -0.9(12) . . . . ?
N4 C39 C44 C43 178.6(7) . . . . ?
C40 C39 C44 C48 179.3(8) . . . . ?
N4 C39 C44 C48 -1.2(13) . . . . ?
C41 C40 C45 C46 -59.8(11) . . . . ?
C39 C40 C45 C46 120.5(9) . . . . ?
C41 C40 C45 C47 63.4(12) . . . . ?
C39 C40 C45 C47 -116.3(10) . . . . ?
C43 C44 C48 C49 47.2(11) . . . . ?
C39 C44 C48 C49 -133.0(9) . . . . ?
C43 C44 C48 C50 -77.6(11) . . . . ?
C39 C44 C48 C50 102.3(10) . . . . ?
C3 C2 N1 C7 169.0(8) . . . . ?
C1 C2 N1 C7 -8.4(12) . . . . ?
C3 C2 N1 Fe1 -3.5(12) . . . . ?
C1 C2 N1 Fe1 179.1(6) . . . . ?
C6 C7 N1 C2 147.7(8) . . . . ?
C8 C7 N1 C2 -90.1(10) . . . . ?
C6 C7 N1 Fe1 -39.4(9) . . . . ?
C8 C7 N1 Fe1 82.8(8) . . . . ?
C3 C4 N2 C14 -174.2(8) . . . . ?
C5 C4 N2 C14 3.9(12) . . . . ?
C3 C4 N2 Fe1 4.9(12) . . . . ?
C5 C4 N2 Fe1 -177.0(6) . . . . ?
C15 C14 N2 C4 -84.0(10) . . . . ?
C19 C14 N2 C4 96.2(10) . . . . ?
C15 C14 N2 Fe1 96.9(8) . . . . ?
C19 C14 N2 Fe1 -83.0(8) . . . . ?
C28 C27 N3 C32 175.9(8) . . . . ?
C26 C27 N3 C32 -3.5(12) . . . . ?
C28 C27 N3 Fe2 1.1(13) . . . . ?
C26 C27 N3 Fe2 -178.4(6) . . . . ?
C33 C32 N3 C27 -87.8(10) . . . . ?
C31 C32 N3 C27 148.8(8) . . . . ?
C33 C32 N3 Fe2 87.3(8) . . . . ?
C31 C32 N3 Fe2 -36.1(9) . . . . ?
C28 C29 N4 C39 -176.4(8) . . . . ?
C30 C29 N4 C39 0.5(12) . . . . ?
C28 C29 N4 Fe2 3.5(12) . . . . ?
C30 C29 N4 Fe2 -179.7(6) . . . . ?
C44 C39 N4 C29 -92.7(10) . . . . ?
C40 C39 N4 C29 86.8(10) . . . . ?
C44 C39 N4 Fe2 87.5(9) . . . . ?
C40 C39 N4 Fe2 -93.0(8) . . . . ?

_refine_diff_density_max         0.732
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.084



