# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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. 
# 
#######################################################################

data_c
_database_code_depnum_ccdc_archive 'CCDC 2379786'
loop_
_audit_author_name
_audit_author_address
'Songlin Xue'
;Jiangsu University
China
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_audit_creation_date             2024-05-01
_audit_creation_method           
;
Olex2 1.5-beta
(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         'C50 H34 Fe2 N4 Ni'
_chemical_formula_sum            'C50 H34 Fe2 N4 Ni'
_chemical_formula_weight         861.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         chonNi
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'
Ni Ni -1.3357 3.2904 '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                   11.5014(3)
_cell_length_b                   25.4039(6)
_cell_length_c                   13.9123(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.602(3)
_cell_angle_gamma                90
_cell_volume                     3915.12(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    99.98(13)
_cell_measurement_theta_max      55.9470
_cell_measurement_theta_min      3.0240
_shelx_estimated_absorpt_T_max   0.547
_shelx_estimated_absorpt_T_min   0.406
_exptl_absorpt_coefficient_mu    6.871
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.116a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34824
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        52.921
_diffrn_reflns_theta_max         52.921
_diffrn_reflns_theta_min         3.025
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  72.00   0.50    0.05    --   -0.78  57.00   0.00  182
  2  ω    -93.00  -1.00   0.50    0.20    --  -70.02  57.00   0.00  184
  3  ω    -92.00 -58.00   0.50    0.20    --  -70.02  77.00  60.00   68
  4  ω    -52.00 -27.00   0.50    0.20    --  -70.02  77.00  60.00   50
  5  ω    -60.00   5.00   0.50    0.20    --  -70.02  38.00  60.00  130
  6  ω    -51.00  -4.00   0.50    0.20    --  -70.02  57.00 150.00   94
  7  ω    -93.00 -61.00   0.50    0.20    --  -70.02  57.00 150.00   64
  8  ω   -143.00 -91.00   0.50    0.20    --  -70.02 -99.00 -30.00  104
  9  ω   -140.00 -82.00   0.50    0.20    --  -70.02-125.00  30.00  116
 10  ω   -132.00 -91.00   0.50    0.20    --  -70.02 -99.00 120.00   82
 11  ω     -5.00  35.00   0.50    0.05    --   -0.78 -99.00-150.00   80
 12  ω    -70.00 -38.00   0.50    0.05    --   -0.78 -38.00-150.00   64
 13  ω    -71.00 -20.00   0.50    0.20    --  -70.02 125.00   0.00  102
 14  ω   -141.00 -62.00   0.50    0.20    --  -70.02 -57.00  90.00  158
 15  ω   -125.00 -47.00   0.50    0.20    --  -70.02 -57.00-150.00  156
 16  ω    -14.00  22.00   0.50    0.05    --   -0.78 -38.00-150.00   72
 17  ω     61.00 106.00   0.50    0.20    --   68.46-125.00-150.00   90
 18  ω     63.00 103.00   0.50    0.20    --   68.46-125.00-180.00   80
 19  ω     -6.00  97.00   0.50    0.20    --   68.46 -77.00-150.00  206
 20  ω     -5.00  21.00   0.50    0.20    --   68.46 -99.00 -30.00   52
 21  ω     66.00 106.00   0.50    0.20    --   68.46 -99.00 -30.00   80
 22  ω     58.00 142.00   0.50    0.20    --   68.46  57.00 -30.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0431771000
_diffrn_orient_matrix_UB_12      -0.0407346000
_diffrn_orient_matrix_UB_13      0.0600496000
_diffrn_orient_matrix_UB_21      -0.0281465000
_diffrn_orient_matrix_UB_22      -0.0324508000
_diffrn_orient_matrix_UB_23      -0.0786788000
_diffrn_orient_matrix_UB_31      0.1094178000
_diffrn_orient_matrix_UB_32      0.0077604000
_diffrn_orient_matrix_UB_33      -0.0142574000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4876
_reflns_number_total             6898
_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       'CrysAlisPro 1.171.43.116a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.116a 64-bit (release 22-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.116a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6898
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.004
_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)+(0.0722P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1403
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C35(H35), C6(H6), C48(H48), C32(H32), C39(H39), C7(H7), C49(H49),
 C33(H33), C31(H31), C13(H13), C42(H42), C19(H19), C38(H38), C27(H27), C2(H2),
 C17(H17), C3(H3), C43(H43), C9(H9), C12(H12), C22(H22), C8(H8), C44(H44),
 C23(H23), C45(H45), C21(H21), C18(H18), C30(H30), C26(H26), C25(H25), C24(H24),
  C28(H28), C29(H29)
;
_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
Ni1 Ni 0.71386(5) 0.34550(2) 0.61329(4) 0.02692(17) Uani 1 1 d . . . . .
Fe2 Fe 0.61701(6) 0.56611(3) 0.76595(5) 0.03458(19) Uani 1 1 d . . . . .
Fe1 Fe 0.86002(6) 0.36011(3) 0.99022(5) 0.03687(19) Uani 1 1 d . . . . .
N2 N 0.7470(3) 0.41285(13) 0.5721(3) 0.0271(8) Uani 1 1 d . . . . .
N3 N 0.5515(3) 0.36537(13) 0.5888(3) 0.0293(8) Uani 1 1 d . . . . .
N1 N 0.8790(3) 0.32880(13) 0.6590(3) 0.0288(8) Uani 1 1 d . . . . .
N4 N 0.6823(3) 0.28144(13) 0.6684(3) 0.0306(8) Uani 1 1 d . . . . .
C1 C 0.9272(4) 0.31232(15) 0.7572(3) 0.0282(10) Uani 1 1 d . . . . .
C14 C 0.7010(3) 0.45846(16) 0.6066(3) 0.0300(10) Uani 1 1 d . . . . .
C36 C 0.8538(4) 0.29185(16) 0.8151(3) 0.0305(10) Uani 1 1 d . . . . .
C11 C 0.8251(3) 0.42922(16) 0.5214(3) 0.0280(10) Uani 1 1 d . . . . .
C16 C 0.5450(3) 0.50546(17) 0.6708(3) 0.0314(10) Uani 1 1 d . . . . .
C4 C 0.9717(4) 0.33490(16) 0.6169(3) 0.0300(10) Uani 1 1 d . . . . .
C5 C 0.9573(3) 0.35057(16) 0.5134(3) 0.0287(10) Uani 1 1 d . . . . .
C20 C 0.5231(4) 0.55505(16) 0.6199(3) 0.0330(10) Uani 1 1 d . . . . .
H20 H 0.549125 0.564827 0.563127 0.040 Uiso 1 1 calc R U . . .
C37 C 0.7426(4) 0.26862(16) 0.7666(3) 0.0306(10) Uani 1 1 d . . . . .
C47 C 0.4494(4) 0.33819(16) 0.5524(3) 0.0317(10) Uani 1 1 d . . . . .
C15 C 0.5960(4) 0.45733(16) 0.6392(3) 0.0290(10) Uani 1 1 d . . . . .
C40 C 0.5962(4) 0.24433(16) 0.6358(3) 0.0309(10) Uani 1 1 d . . . . .
C35 C 0.8160(4) 0.28240(16) 0.9877(3) 0.0327(10) Uani 1 1 d . . . . .
H35 H 0.736780 0.268190 0.966905 0.039 Uiso 1 1 calc R U . . .
C6 C 1.0205(4) 0.32213(17) 0.4577(3) 0.0324(10) Uani 1 1 d . . . . .
H6 H 1.069019 0.293194 0.487920 0.039 Uiso 1 1 calc R U . . .
C34 C 0.8937(4) 0.29276(17) 0.9233(3) 0.0341(11) Uani 1 1 d . . . . .
C48 C 0.3496(4) 0.36632(17) 0.5667(4) 0.0369(11) Uani 1 1 d . . . . .
H48 H 0.267370 0.355723 0.546583 0.044 Uiso 1 1 calc R U . . .
C10 C 0.8895(4) 0.39425(16) 0.4687(3) 0.0306(10) Uani 1 1 d . . . . .
C32 C 0.9924(4) 0.31580(17) 1.0855(3) 0.0369(11) Uani 1 1 d . . . . .
H32 H 1.052741 0.327597 1.142427 0.044 Uiso 1 1 calc R U . . .
C39 C 0.6028(4) 0.20669(17) 0.7100(3) 0.0341(11) Uani 1 1 d . . . . .
H39 H 0.554994 0.175740 0.704014 0.041 Uiso 1 1 calc R U . . .
C7 C 1.0145(4) 0.33471(17) 0.3609(3) 0.0337(11) Uani 1 1 d . . . . .
H7 H 1.055464 0.313782 0.323834 0.040 Uiso 1 1 calc R U . . .
C41 C 0.5135(4) 0.24473(17) 0.5358(3) 0.0326(10) Uani 1 1 d . . . . .
C49 C 0.3945(4) 0.41204(18) 0.6154(3) 0.0360(11) Uani 1 1 d . . . . .
H49 H 0.349494 0.438450 0.637851 0.043 Uiso 1 1 calc R U . . .
C33 C 1.0037(4) 0.31443(17) 0.9878(4) 0.0374(11) Uani 1 1 d . . . . .
H33 H 1.071948 0.325794 0.967295 0.045 Uiso 1 1 calc R U . . .
C31 C 0.8772(4) 0.29687(17) 1.0861(4) 0.0381(11) Uani 1 1 d . . . . .
H31 H 0.846347 0.294325 1.142815 0.046 Uiso 1 1 calc R U . . .
C13 C 0.7601(4) 0.50298(17) 0.5793(3) 0.0338(11) Uani 1 1 d . . . . .
H13 H 0.750173 0.538605 0.596294 0.041 Uiso 1 1 calc R U . . .
C50 C 0.5202(3) 0.41250(16) 0.6261(3) 0.0290(10) Uani 1 1 d . . . . .
C46 C 0.4440(4) 0.28843(17) 0.4961(3) 0.0319(10) Uani 1 1 d . . . . .
C42 C 0.4980(4) 0.19825(19) 0.4776(4) 0.0428(12) Uani 1 1 d . . . . .
H42 H 0.542448 0.167633 0.504354 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4564(4) 0.58668(18) 0.6688(3) 0.0359(11) Uani 1 1 d . . . . .
H19 H 0.429447 0.621509 0.650250 0.043 Uiso 1 1 calc R U . . .
C38 C 0.6909(4) 0.22229(16) 0.7936(4) 0.0340(11) Uani 1 1 d . . . . .
H38 H 0.712620 0.205277 0.856702 0.041 Uiso 1 1 calc R U . . .
C27 C 0.8068(5) 0.41720(18) 0.8834(4) 0.0448(12) Uani 1 1 d . . . . .
H27 H 0.807757 0.414834 0.815483 0.054 Uiso 1 1 calc R U . . .
C2 C 1.0531(4) 0.30825(18) 0.7748(3) 0.0366(11) Uani 1 1 d . . . . .
H2 H 1.109015 0.298542 0.835886 0.044 Uiso 1 1 calc R U . . .
C17 C 0.4910(4) 0.50875(18) 0.7523(4) 0.0367(11) Uani 1 1 d . . . . .
H17 H 0.492181 0.481937 0.800170 0.044 Uiso 1 1 calc R U . . .
C3 C 1.0804(4) 0.32094(18) 0.6870(4) 0.0394(12) Uani 1 1 d . . . . .
H3 H 1.158284 0.320369 0.675791 0.047 Uiso 1 1 calc R U . . .
C43 C 0.4206(4) 0.19633(19) 0.3837(4) 0.0448(12) Uani 1 1 d . . . . .
H43 H 0.413243 0.164923 0.345446 0.054 Uiso 1 1 calc R U . . .
C9 C 0.8875(4) 0.40808(17) 0.3708(3) 0.0344(10) Uani 1 1 d . . . . .
H9 H 0.843807 0.438330 0.341053 0.041 Uiso 1 1 calc R U . . .
C12 C 0.8338(4) 0.48493(17) 0.5242(3) 0.0336(11) Uani 1 1 d . . . . .
H12 H 0.881976 0.505870 0.493372 0.040 Uiso 1 1 calc R U . . .
C22 C 0.7962(4) 0.55263(18) 0.8203(4) 0.0422(12) Uani 1 1 d . . . . .
H22 H 0.839053 0.524002 0.802108 0.051 Uiso 1 1 calc R U . . .
C8 C 0.9482(4) 0.37822(17) 0.3173(4) 0.0376(11) Uani 1 1 d . . . . .
H8 H 0.944647 0.387450 0.250430 0.045 Uiso 1 1 calc R U . . .
C44 C 0.3537(4) 0.23991(19) 0.3450(4) 0.0452(12) Uani 1 1 d . . . . .
H44 H 0.300596 0.238899 0.279605 0.054 Uiso 1 1 calc R U . . .
C23 C 0.7763(4) 0.60250(17) 0.7720(4) 0.0417(12) Uani 1 1 d . . . . .
H23 H 0.804011 0.613148 0.716538 0.050 Uiso 1 1 calc R U . . .
C45 C 0.3638(4) 0.28514(19) 0.4014(4) 0.0407(12) Uani 1 1 d . . . . .
H45 H 0.315067 0.314718 0.375071 0.049 Uiso 1 1 calc R U . . .
C21 C 0.7419(4) 0.55295(19) 0.8993(4) 0.0458(12) Uani 1 1 d . . . . .
H21 H 0.742024 0.524742 0.944118 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4362(4) 0.55831(18) 0.7495(4) 0.0414(12) Uani 1 1 d . . . . .
H18 H 0.392834 0.570563 0.794370 0.050 Uiso 1 1 calc R U . . .
C30 C 0.7441(6) 0.4128(2) 1.0252(5) 0.0586(15) Uani 1 1 d . . . . .
H30 H 0.696512 0.406811 1.070358 0.070 Uiso 1 1 calc R U . . .
C26 C 0.7099(5) 0.4026(2) 0.9220(4) 0.0527(14) Uani 1 1 d . . . . .
H26 H 0.634812 0.388347 0.884908 0.063 Uiso 1 1 calc R U . . .
C25 C 0.6868(4) 0.60270(19) 0.9003(4) 0.0453(12) Uani 1 1 d . . . . .
H25 H 0.643352 0.613661 0.946034 0.054 Uiso 1 1 calc R U . . .
C24 C 0.7078(4) 0.63335(19) 0.8214(4) 0.0448(13) Uani 1 1 d . . . . .
H24 H 0.680629 0.668344 0.804779 0.054 Uiso 1 1 calc R U . . .
C28 C 0.9008(5) 0.43570(19) 0.9617(5) 0.0554(15) Uani 1 1 d . . . . .
H28 H 0.977352 0.447573 0.956747 0.066 Uiso 1 1 calc R U . . .
C29 C 0.8621(6) 0.4336(2) 1.0494(4) 0.0653(17) Uani 1 1 d . . . . .
H29 H 0.907676 0.444451 1.113868 0.078 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
Ni1 N2 1.876(3) . ?
Ni1 N3 1.875(3) . ?
Ni1 N1 1.882(3) . ?
Ni1 N4 1.875(3) . ?
Fe2 C16 2.055(4) . ?
Fe2 C20 2.048(5) . ?
Fe2 C19 2.042(4) . ?
Fe2 C17 2.028(4) . ?
Fe2 C22 2.025(4) . ?
Fe2 C23 2.033(4) . ?
Fe2 C21 2.045(5) . ?
Fe2 C18 2.040(4) . ?
Fe2 C25 2.049(5) . ?
Fe2 C24 2.042(5) . ?
Fe1 C35 2.036(4) . ?
Fe1 C34 2.034(5) . ?
Fe1 C32 2.063(5) . ?
Fe1 C33 2.026(4) . ?
Fe1 C31 2.064(5) . ?
Fe1 C27 2.049(5) . ?
Fe1 C30 2.039(5) . ?
Fe1 C26 2.041(5) . ?
Fe1 C28 2.041(5) . ?
Fe1 C29 2.039(5) . ?
N2 C14 1.410(5) . ?
N2 C11 1.348(5) . ?
N3 C47 1.340(5) . ?
N3 C50 1.390(5) . ?
N1 C1 1.394(5) . ?
N1 C4 1.356(5) . ?
N4 C37 1.395(5) . ?
N4 C40 1.354(5) . ?
C1 C36 1.414(5) . ?
C1 C2 1.405(6) . ?
C14 C15 1.400(5) . ?
C14 C13 1.422(6) . ?
C36 C37 1.405(6) . ?
C36 C34 1.452(6) . ?
C11 C10 1.472(5) . ?
C11 C12 1.419(6) . ?
C16 C20 1.434(6) . ?
C16 C15 1.474(5) . ?
C16 C17 1.435(6) . ?
C4 C5 1.460(6) . ?
C4 C3 1.408(6) . ?
C5 C6 1.398(6) . ?
C5 C10 1.402(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.406(6) . ?
C37 C38 1.414(5) . ?
C47 C48 1.411(6) . ?
C47 C46 1.479(6) . ?
C15 C50 1.416(6) . ?
C40 C39 1.394(6) . ?
C40 C41 1.459(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.449(6) . ?
C35 C31 1.410(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.367(6) . ?
C34 C33 1.448(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.374(6) . ?
C10 C9 1.400(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(6) . ?
C32 C31 1.412(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.380(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(6) . ?
C41 C46 1.392(6) . ?
C41 C42 1.415(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.413(5) . ?
C33 H33 0.9500 . ?
C31 H31 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.366(6) . ?
C46 C45 1.393(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.370(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.405(6) . ?
C38 H38 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.411(7) . ?
C27 C28 1.394(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.404(6) . ?
C3 H3 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.373(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.377(6) . ?
C12 H12 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.423(6) . ?
C22 C21 1.402(7) . ?
C8 H8 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.378(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.414(6) . ?
C45 H45 0.9500 . ?
C21 H21 0.9500 . ?
C21 C25 1.416(6) . ?
C18 H18 0.9500 . ?
C30 H30 0.9500 . ?
C30 C26 1.407(8) . ?
C30 C29 1.410(8) . ?
C26 H26 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.418(7) . ?
C24 H24 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.408(8) . ?
C29 H29 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
N2 Ni1 N1 92.25(14) . . ?
N3 Ni1 N2 88.46(14) . . ?
N3 Ni1 N1 170.89(15) . . ?
N3 Ni1 N4 90.87(14) . . ?
N4 Ni1 N2 173.69(15) . . ?
N4 Ni1 N1 87.43(14) . . ?
C20 Fe2 C16 40.91(16) . . ?
C20 Fe2 C25 160.13(18) . . ?
C19 Fe2 C16 68.22(17) . . ?
C19 Fe2 C20 40.21(16) . . ?
C19 Fe2 C21 158.76(19) . . ?
C19 Fe2 C25 123.44(18) . . ?
C19 Fe2 C24 108.41(19) . . ?
C17 Fe2 C16 41.13(16) . . ?
C17 Fe2 C20 68.63(18) . . ?
C17 Fe2 C19 68.00(19) . . ?
C17 Fe2 C23 160.71(17) . . ?
C17 Fe2 C21 106.1(2) . . ?
C17 Fe2 C18 40.38(17) . . ?
C17 Fe2 C25 120.41(19) . . ?
C17 Fe2 C24 156.39(19) . . ?
C22 Fe2 C16 107.89(18) . . ?
C22 Fe2 C20 124.02(19) . . ?
C22 Fe2 C19 159.9(2) . . ?
C22 Fe2 C17 122.93(19) . . ?
C22 Fe2 C23 41.07(18) . . ?
C22 Fe2 C21 40.32(19) . . ?
C22 Fe2 C18 158.5(2) . . ?
C22 Fe2 C25 68.05(19) . . ?
C22 Fe2 C24 68.58(19) . . ?
C23 Fe2 C16 124.76(18) . . ?
C23 Fe2 C20 109.41(19) . . ?
C23 Fe2 C19 123.75(19) . . ?
C23 Fe2 C21 68.4(2) . . ?
C23 Fe2 C18 158.25(18) . . ?
C23 Fe2 C25 68.2(2) . . ?
C23 Fe2 C24 40.61(17) . . ?
C21 Fe2 C16 121.65(18) . . ?
C21 Fe2 C20 158.72(18) . . ?
C21 Fe2 C25 40.46(18) . . ?
C18 Fe2 C16 68.44(17) . . ?
C18 Fe2 C20 68.00(19) . . ?
C18 Fe2 C19 40.28(18) . . ?
C18 Fe2 C21 122.2(2) . . ?
C18 Fe2 C25 106.51(19) . . ?
C18 Fe2 C24 121.72(18) . . ?
C25 Fe2 C16 156.8(2) . . ?
C24 Fe2 C16 161.30(19) . . ?
C24 Fe2 C20 124.7(2) . . ?
C24 Fe2 C21 68.3(2) . . ?
C24 Fe2 C25 40.58(19) . . ?
C35 Fe1 C32 67.62(18) . . ?
C35 Fe1 C31 40.23(17) . . ?
C35 Fe1 C27 130.5(2) . . ?
C35 Fe1 C30 117.8(2) . . ?
C35 Fe1 C26 109.2(2) . . ?
C35 Fe1 C28 168.0(2) . . ?
C35 Fe1 C29 150.6(2) . . ?
C34 Fe1 C35 41.70(16) . . ?
C34 Fe1 C32 68.70(18) . . ?
C34 Fe1 C31 69.15(18) . . ?
C34 Fe1 C27 108.68(19) . . ?
C34 Fe1 C30 151.5(2) . . ?
C34 Fe1 C26 118.2(2) . . ?
C34 Fe1 C28 128.3(2) . . ?
C34 Fe1 C29 166.5(2) . . ?
C32 Fe1 C31 40.01(16) . . ?
C33 Fe1 C35 69.17(17) . . ?
C33 Fe1 C34 41.79(17) . . ?
C33 Fe1 C32 40.03(17) . . ?
C33 Fe1 C31 68.17(18) . . ?
C33 Fe1 C27 118.65(19) . . ?
C33 Fe1 C30 165.5(2) . . ?
C33 Fe1 C26 152.5(2) . . ?
C33 Fe1 C28 107.7(2) . . ?
C33 Fe1 C29 127.6(2) . . ?
C27 Fe1 C32 151.32(18) . . ?
C27 Fe1 C31 168.0(2) . . ?
C30 Fe1 C32 128.4(2) . . ?
C30 Fe1 C31 108.2(2) . . ?
C30 Fe1 C27 67.7(2) . . ?
C30 Fe1 C26 40.4(2) . . ?
C30 Fe1 C28 68.1(2) . . ?
C30 Fe1 C29 40.5(2) . . ?
C26 Fe1 C32 166.7(2) . . ?
C26 Fe1 C31 129.3(2) . . ?
C26 Fe1 C27 40.36(19) . . ?
C26 Fe1 C28 67.8(2) . . ?
C28 Fe1 C32 118.0(2) . . ?
C28 Fe1 C31 150.6(2) . . ?
C28 Fe1 C27 39.9(2) . . ?
C29 Fe1 C32 108.3(2) . . ?
C29 Fe1 C31 117.6(2) . . ?
C29 Fe1 C27 67.2(2) . . ?
C29 Fe1 C26 67.7(2) . . ?
C29 Fe1 C28 40.4(2) . . ?
C14 N2 Ni1 121.3(3) . . ?
C11 N2 Ni1 131.3(3) . . ?
C11 N2 C14 106.7(3) . . ?
C47 N3 Ni1 131.3(3) . . ?
C47 N3 C50 107.2(3) . . ?
C50 N3 Ni1 120.6(3) . . ?
C1 N1 Ni1 119.9(2) . . ?
C4 N1 Ni1 131.9(3) . . ?
C4 N1 C1 107.8(3) . . ?
C37 N4 Ni1 120.2(3) . . ?
C40 N4 Ni1 132.2(3) . . ?
C40 N4 C37 107.0(4) . . ?
N1 C1 C36 121.9(4) . . ?
N1 C1 C2 108.2(3) . . ?
C2 C1 C36 128.2(4) . . ?
N2 C14 C13 108.2(3) . . ?
C15 C14 N2 121.9(4) . . ?
C15 C14 C13 128.2(4) . . ?
C1 C36 C34 120.9(4) . . ?
C37 C36 C1 119.2(4) . . ?
C37 C36 C34 119.9(4) . . ?
N2 C11 C10 124.7(4) . . ?
N2 C11 C12 110.2(3) . . ?
C12 C11 C10 125.1(4) . . ?
C20 C16 Fe2 69.3(2) . . ?
C20 C16 C15 127.8(4) . . ?
C20 C16 C17 106.5(4) . . ?
C15 C16 Fe2 133.7(3) . . ?
C17 C16 Fe2 68.4(2) . . ?
C17 C16 C15 125.2(4) . . ?
N1 C4 C5 124.3(4) . . ?
N1 C4 C3 109.1(4) . . ?
C3 C4 C5 126.6(4) . . ?
C6 C5 C4 117.9(4) . . ?
C6 C5 C10 118.2(4) . . ?
C10 C5 C4 123.8(4) . . ?
Fe2 C20 H20 126.1 . . ?
C16 C20 Fe2 69.8(3) . . ?
C16 C20 H20 126.0 . . ?
C19 C20 Fe2 69.7(3) . . ?
C19 C20 C16 108.0(4) . . ?
C19 C20 H20 126.0 . . ?
N4 C37 C36 121.4(4) . . ?
N4 C37 C38 108.7(4) . . ?
C36 C37 C38 128.0(4) . . ?
N3 C47 C48 110.5(4) . . ?
N3 C47 C46 123.2(4) . . ?
C48 C47 C46 126.0(4) . . ?
C14 C15 C16 121.8(4) . . ?
C14 C15 C50 122.0(4) . . ?
C50 C15 C16 115.2(3) . . ?
N4 C40 C39 109.9(4) . . ?
N4 C40 C41 123.0(4) . . ?
C39 C40 C41 127.1(4) . . ?
Fe1 C35 H35 126.0 . . ?
C34 C35 Fe1 69.1(2) . . ?
C34 C35 H35 125.6 . . ?
C31 C35 Fe1 70.9(3) . . ?
C31 C35 H35 125.6 . . ?
C31 C35 C34 108.9(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(4) . . ?
C7 C6 H6 119.0 . . ?
C36 C34 Fe1 116.2(3) . . ?
C35 C34 Fe1 69.2(2) . . ?
C35 C34 C36 124.2(4) . . ?
C33 C34 Fe1 68.8(3) . . ?
C33 C34 C36 128.9(4) . . ?
C33 C34 C35 105.5(4) . . ?
C47 C48 H48 126.7 . . ?
C49 C48 C47 106.6(4) . . ?
C49 C48 H48 126.7 . . ?
C5 C10 C11 123.4(4) . . ?
C9 C10 C11 117.0(4) . . ?
C9 C10 C5 119.5(4) . . ?
Fe1 C32 H32 127.6 . . ?
C33 C32 Fe1 68.6(3) . . ?
C33 C32 H32 125.4 . . ?
C33 C32 C31 109.2(4) . . ?
C31 C32 Fe1 70.0(3) . . ?
C31 C32 H32 125.4 . . ?
C40 C39 H39 126.0 . . ?
C38 C39 C40 108.0(4) . . ?
C38 C39 H39 126.0 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(4) . . ?
C8 C7 H7 120.2 . . ?
C46 C41 C40 122.7(4) . . ?
C46 C41 C42 117.9(4) . . ?
C42 C41 C40 119.3(4) . . ?
C48 C49 H49 126.4 . . ?
C48 C49 C50 107.3(4) . . ?
C50 C49 H49 126.4 . . ?
Fe1 C33 H33 125.1 . . ?
C34 C33 Fe1 69.4(2) . . ?
C34 C33 H33 125.7 . . ?
C32 C33 Fe1 71.4(3) . . ?
C32 C33 C34 108.5(4) . . ?
C32 C33 H33 125.7 . . ?
Fe1 C31 H31 126.7 . . ?
C35 C31 Fe1 68.8(3) . . ?
C35 C31 C32 107.9(4) . . ?
C35 C31 H31 126.1 . . ?
C32 C31 Fe1 70.0(3) . . ?
C32 C31 H31 126.1 . . ?
C14 C13 H13 126.4 . . ?
C12 C13 C14 107.2(4) . . ?
C12 C13 H13 126.4 . . ?
N3 C50 C15 121.9(3) . . ?
N3 C50 C49 108.3(4) . . ?
C49 C50 C15 126.6(4) . . ?
C41 C46 C47 122.3(4) . . ?
C41 C46 C45 119.4(4) . . ?
C45 C46 C47 118.3(4) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.6(5) . . ?
C43 C42 H42 119.2 . . ?
Fe2 C19 H19 126.1 . . ?
C20 C19 Fe2 70.1(2) . . ?
C20 C19 H19 125.6 . . ?
C18 C19 Fe2 69.8(3) . . ?
C18 C19 C20 108.8(4) . . ?
C18 C19 H19 125.6 . . ?
C37 C38 H38 126.8 . . ?
C39 C38 C37 106.4(4) . . ?
C39 C38 H38 126.8 . . ?
Fe1 C27 H27 126.5 . . ?
C26 C27 Fe1 69.5(3) . . ?
C26 C27 H27 125.7 . . ?
C28 C27 Fe1 69.8(3) . . ?
C28 C27 H27 125.7 . . ?
C28 C27 C26 108.5(5) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 C1 107.3(4) . . ?
C3 C2 H2 126.3 . . ?
Fe2 C17 H17 125.1 . . ?
C16 C17 Fe2 70.5(2) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 Fe2 70.3(3) . . ?
C18 C17 C16 108.5(4) . . ?
C18 C17 H17 125.8 . . ?
C4 C3 H3 126.2 . . ?
C2 C3 C4 107.5(4) . . ?
C2 C3 H3 126.2 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(5) . . ?
C44 C43 H43 120.1 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C11 C12 H12 126.2 . . ?
C13 C12 C11 107.5(4) . . ?
C13 C12 H12 126.2 . . ?
Fe2 C22 H22 125.4 . . ?
C23 C22 Fe2 69.8(3) . . ?
C23 C22 H22 125.8 . . ?
C21 C22 Fe2 70.6(3) . . ?
C21 C22 H22 125.8 . . ?
C21 C22 C23 108.4(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 119.9 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(5) . . ?
C45 C44 H44 120.1 . . ?
Fe2 C23 H23 126.3 . . ?
C22 C23 Fe2 69.1(3) . . ?
C22 C23 H23 126.2 . . ?
C24 C23 Fe2 70.0(3) . . ?
C24 C23 C22 107.7(5) . . ?
C24 C23 H23 126.2 . . ?
C46 C45 H45 119.3 . . ?
C44 C45 C46 121.4(5) . . ?
C44 C45 H45 119.3 . . ?
Fe2 C21 H21 126.6 . . ?
C22 C21 Fe2 69.1(3) . . ?
C22 C21 H21 126.0 . . ?
C22 C21 C25 108.0(5) . . ?
C25 C21 Fe2 69.9(3) . . ?
C25 C21 H21 126.0 . . ?
Fe2 C18 H18 126.4 . . ?
C19 C18 Fe2 69.9(2) . . ?
C19 C18 H18 125.9 . . ?
C17 C18 Fe2 69.3(2) . . ?
C17 C18 C19 108.2(4) . . ?
C17 C18 H18 125.9 . . ?
Fe1 C30 H30 125.6 . . ?
C26 C30 Fe1 69.9(3) . . ?
C26 C30 H30 126.3 . . ?
C26 C30 C29 107.4(5) . . ?
C29 C30 Fe1 69.8(3) . . ?
C29 C30 H30 126.3 . . ?
Fe1 C26 H26 125.7 . . ?
C27 C26 Fe1 70.1(3) . . ?
C27 C26 H26 126.1 . . ?
C30 C26 Fe1 69.7(3) . . ?
C30 C26 C27 107.9(5) . . ?
C30 C26 H26 126.1 . . ?
Fe2 C25 H25 126.6 . . ?
C21 C25 Fe2 69.6(3) . . ?
C21 C25 H25 125.9 . . ?
C21 C25 C24 108.2(4) . . ?
C24 C25 Fe2 69.5(3) . . ?
C24 C25 H25 125.9 . . ?
Fe2 C24 H24 126.1 . . ?
C23 C24 Fe2 69.4(3) . . ?
C23 C24 C25 107.8(4) . . ?
C23 C24 H24 126.1 . . ?
C25 C24 Fe2 70.0(3) . . ?
C25 C24 H24 126.1 . . ?
Fe1 C28 H28 125.4 . . ?
C27 C28 Fe1 70.4(3) . . ?
C27 C28 H28 126.1 . . ?
C27 C28 C29 107.7(5) . . ?
C29 C28 Fe1 69.7(3) . . ?
C29 C28 H28 126.1 . . ?
Fe1 C29 H29 126.1 . . ?
C30 C29 Fe1 69.8(3) . . ?
C30 C29 H29 125.8 . . ?
C28 C29 Fe1 69.9(3) . . ?
C28 C29 C30 108.4(5) . . ?
C28 C29 H29 125.8 . . ?

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
Ni1 N2 C14 C15 -25.2(5) . . . . ?
Ni1 N2 C14 C13 168.4(3) . . . . ?
Ni1 N2 C11 C10 12.5(6) . . . . ?
Ni1 N2 C11 C12 -169.1(3) . . . . ?
Ni1 N3 C47 C48 167.8(3) . . . . ?
Ni1 N3 C47 C46 -18.1(6) . . . . ?
Ni1 N3 C50 C15 31.2(5) . . . . ?
Ni1 N3 C50 C49 -167.5(3) . . . . ?
Ni1 N1 C1 C36 20.2(5) . . . . ?
Ni1 N1 C1 C2 -173.5(3) . . . . ?
Ni1 N1 C4 C5 -9.4(6) . . . . ?
Ni1 N1 C4 C3 173.9(3) . . . . ?
Ni1 N4 C37 C36 -22.5(5) . . . . ?
Ni1 N4 C37 C38 172.1(3) . . . . ?
Ni1 N4 C40 C39 -172.9(3) . . . . ?
Ni1 N4 C40 C41 8.9(6) . . . . ?
Fe2 C16 C20 C19 -59.4(3) . . . . ?
Fe2 C16 C15 C14 -48.9(6) . . . . ?
Fe2 C16 C15 C50 142.6(4) . . . . ?
Fe2 C16 C17 C18 60.3(3) . . . . ?
Fe2 C20 C19 C18 -59.2(3) . . . . ?
Fe2 C19 C18 C17 -59.0(3) . . . . ?
Fe2 C17 C18 C19 59.3(3) . . . . ?
Fe2 C22 C23 C24 59.7(3) . . . . ?
Fe2 C22 C21 C25 -59.3(3) . . . . ?
Fe2 C23 C24 C25 59.7(3) . . . . ?
Fe2 C21 C25 C24 -58.9(3) . . . . ?
Fe2 C25 C24 C23 -59.3(3) . . . . ?
Fe1 C35 C34 C36 -108.3(4) . . . . ?
Fe1 C35 C34 C33 59.6(3) . . . . ?
Fe1 C35 C31 C32 -59.3(3) . . . . ?
Fe1 C34 C33 C32 61.0(3) . . . . ?
Fe1 C32 C33 C34 -59.7(3) . . . . ?
Fe1 C32 C31 C35 58.6(3) . . . . ?
Fe1 C27 C26 C30 59.8(4) . . . . ?
Fe1 C27 C28 C29 -60.0(3) . . . . ?
Fe1 C30 C26 C27 -60.0(3) . . . . ?
Fe1 C30 C29 C28 59.4(4) . . . . ?
Fe1 C28 C29 C30 -59.3(4) . . . . ?
N2 Ni1 N3 C47 143.2(4) . . . . ?
N2 Ni1 N3 C50 -49.1(3) . . . . ?
N2 Ni1 N1 C1 124.8(3) . . . . ?
N2 Ni1 N1 C4 -46.7(4) . . . . ?
N2 C14 C15 C16 -177.1(4) . . . . ?
N2 C14 C15 C50 -9.4(7) . . . . ?
N2 C14 C13 C12 3.8(5) . . . . ?
N2 C11 C10 C5 -52.3(6) . . . . ?
N2 C11 C10 C9 131.8(4) . . . . ?
N2 C11 C12 C13 0.9(5) . . . . ?
N3 Ni1 N2 C14 46.1(3) . . . . ?
N3 Ni1 N2 C11 -144.4(4) . . . . ?
N3 Ni1 N4 C37 -120.8(3) . . . . ?
N3 Ni1 N4 C40 48.9(4) . . . . ?
N3 C47 C48 C49 -1.0(5) . . . . ?
N3 C47 C46 C41 57.2(6) . . . . ?
N3 C47 C46 C45 -124.7(5) . . . . ?
N1 Ni1 N2 C14 -124.8(3) . . . . ?
N1 Ni1 N2 C11 44.7(4) . . . . ?
N1 Ni1 N4 C37 50.3(3) . . . . ?
N1 Ni1 N4 C40 -140.0(4) . . . . ?
N1 C1 C36 C37 25.0(6) . . . . ?
N1 C1 C36 C34 -157.4(4) . . . . ?
N1 C1 C2 C3 -1.4(5) . . . . ?
N1 C4 C5 C6 -133.5(4) . . . . ?
N1 C4 C5 C10 50.3(6) . . . . ?
N1 C4 C3 C2 -2.6(5) . . . . ?
N4 Ni1 N3 C47 -43.0(4) . . . . ?
N4 Ni1 N3 C50 124.7(3) . . . . ?
N4 Ni1 N1 C1 -48.9(3) . . . . ?
N4 Ni1 N1 C4 139.6(4) . . . . ?
N4 C37 C38 C39 2.1(5) . . . . ?
N4 C40 C39 C38 3.6(5) . . . . ?
N4 C40 C41 C46 -52.7(6) . . . . ?
N4 C40 C41 C42 130.4(4) . . . . ?
C1 N1 C4 C5 178.4(4) . . . . ?
C1 N1 C4 C3 1.7(5) . . . . ?
C1 C36 C37 N4 -23.8(6) . . . . ?
C1 C36 C37 C38 138.5(4) . . . . ?
C1 C36 C34 Fe1 85.6(4) . . . . ?
C1 C36 C34 C35 167.3(4) . . . . ?
C1 C36 C34 C33 2.4(7) . . . . ?
C1 C2 C3 C4 2.4(5) . . . . ?
C14 N2 C11 C10 -176.9(4) . . . . ?
C14 N2 C11 C12 1.5(5) . . . . ?
C14 C15 C50 N3 6.3(7) . . . . ?
C14 C15 C50 C49 -151.4(4) . . . . ?
C14 C13 C12 C11 -2.9(5) . . . . ?
C36 C1 C2 C3 163.7(4) . . . . ?
C36 C37 C38 C39 -162.1(4) . . . . ?
C36 C34 C33 Fe1 107.2(5) . . . . ?
C36 C34 C33 C32 168.2(4) . . . . ?
C11 N2 C14 C15 163.1(4) . . . . ?
C11 N2 C14 C13 -3.3(5) . . . . ?
C11 C10 C9 C8 178.2(4) . . . . ?
C16 C20 C19 Fe2 59.5(3) . . . . ?
C16 C20 C19 C18 0.3(5) . . . . ?
C16 C15 C50 N3 174.8(4) . . . . ?
C16 C15 C50 C49 17.1(6) . . . . ?
C16 C17 C18 Fe2 -60.4(3) . . . . ?
C16 C17 C18 C19 -1.1(5) . . . . ?
C4 N1 C1 C36 -166.4(4) . . . . ?
C4 N1 C1 C2 -0.2(4) . . . . ?
C4 C5 C6 C7 -178.6(4) . . . . ?
C4 C5 C10 C11 0.0(6) . . . . ?
C4 C5 C10 C9 175.9(4) . . . . ?
C5 C4 C3 C2 -179.2(4) . . . . ?
C5 C6 C7 C8 2.8(6) . . . . ?
C5 C10 C9 C8 2.1(6) . . . . ?
C20 C16 C15 C14 48.1(6) . . . . ?
C20 C16 C15 C50 -120.5(5) . . . . ?
C20 C16 C17 Fe2 -59.1(3) . . . . ?
C20 C16 C17 C18 1.2(5) . . . . ?
C20 C19 C18 Fe2 59.4(3) . . . . ?
C20 C19 C18 C17 0.5(5) . . . . ?
C37 N4 C40 C39 -2.2(4) . . . . ?
C37 N4 C40 C41 179.6(4) . . . . ?
C37 C36 C34 Fe1 -96.8(4) . . . . ?
C37 C36 C34 C35 -15.0(6) . . . . ?
C37 C36 C34 C33 -180.0(4) . . . . ?
C47 N3 C50 C15 -158.4(4) . . . . ?
C47 N3 C50 C49 2.9(5) . . . . ?
C47 C48 C49 C50 2.7(5) . . . . ?
C47 C46 C45 C44 -179.7(4) . . . . ?
C15 C14 C13 C12 -161.4(4) . . . . ?
C15 C16 C20 Fe2 -129.8(4) . . . . ?
C15 C16 C20 C19 170.7(4) . . . . ?
C15 C16 C17 Fe2 129.0(4) . . . . ?
C15 C16 C17 C18 -170.7(4) . . . . ?
C40 N4 C37 C36 165.5(4) . . . . ?
C40 N4 C37 C38 0.1(4) . . . . ?
C40 C39 C38 C37 -3.4(5) . . . . ?
C40 C41 C46 C47 0.4(6) . . . . ?
C40 C41 C46 C45 -177.7(4) . . . . ?
C40 C41 C42 C43 179.3(4) . . . . ?
C35 C34 C33 Fe1 -59.8(3) . . . . ?
C35 C34 C33 C32 1.1(5) . . . . ?
C6 C5 C10 C11 -176.2(4) . . . . ?
C6 C5 C10 C9 -0.3(6) . . . . ?
C6 C7 C8 C9 -0.9(6) . . . . ?
C34 C36 C37 N4 158.5(4) . . . . ?
C34 C36 C37 C38 -39.2(6) . . . . ?
C34 C35 C31 Fe1 58.9(3) . . . . ?
C34 C35 C31 C32 -0.4(5) . . . . ?
C48 C47 C46 C41 -129.6(5) . . . . ?
C48 C47 C46 C45 48.5(6) . . . . ?
C48 C49 C50 N3 -3.5(5) . . . . ?
C48 C49 C50 C15 156.6(4) . . . . ?
C10 C11 C12 C13 179.3(4) . . . . ?
C10 C5 C6 C7 -2.2(6) . . . . ?
C10 C9 C8 C7 -1.5(6) . . . . ?
C39 C40 C41 C46 129.4(5) . . . . ?
C39 C40 C41 C42 -47.5(6) . . . . ?
C41 C40 C39 C38 -178.3(4) . . . . ?
C41 C46 C45 C44 -1.5(6) . . . . ?
C41 C42 C43 C44 -1.5(7) . . . . ?
C33 C32 C31 Fe1 -57.4(3) . . . . ?
C33 C32 C31 C35 1.2(5) . . . . ?
C31 C35 C34 Fe1 -60.0(3) . . . . ?
C31 C35 C34 C36 -168.3(4) . . . . ?
C31 C35 C34 C33 -0.4(5) . . . . ?
C31 C32 C33 Fe1 58.3(3) . . . . ?
C31 C32 C33 C34 -1.4(5) . . . . ?
C13 C14 C15 C16 -13.7(7) . . . . ?
C13 C14 C15 C50 154.1(5) . . . . ?
C50 N3 C47 C48 -1.2(5) . . . . ?
C50 N3 C47 C46 173.0(4) . . . . ?
C46 C47 C48 C49 -175.0(4) . . . . ?
C46 C41 C42 C43 2.3(6) . . . . ?
C42 C41 C46 C47 177.4(4) . . . . ?
C42 C41 C46 C45 -0.7(6) . . . . ?
C42 C43 C44 C45 -0.7(7) . . . . ?
C27 C28 C29 Fe1 60.4(3) . . . . ?
C27 C28 C29 C30 1.1(6) . . . . ?
C2 C1 C36 C37 -138.4(5) . . . . ?
C2 C1 C36 C34 39.3(6) . . . . ?
C17 C16 C20 Fe2 58.5(3) . . . . ?
C17 C16 C20 C19 -0.9(5) . . . . ?
C17 C16 C15 C14 -141.8(5) . . . . ?
C17 C16 C15 C50 49.7(6) . . . . ?
C3 C4 C5 C6 42.7(6) . . . . ?
C3 C4 C5 C10 -133.5(5) . . . . ?
C43 C44 C45 C46 2.3(7) . . . . ?
C12 C11 C10 C5 129.5(5) . . . . ?
C12 C11 C10 C9 -46.5(6) . . . . ?
C22 C23 C24 Fe2 -59.1(3) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
C22 C21 C25 Fe2 58.8(3) . . . . ?
C22 C21 C25 C24 -0.2(5) . . . . ?
C23 C22 C21 Fe2 59.8(3) . . . . ?
C23 C22 C21 C25 0.5(5) . . . . ?
C21 C22 C23 Fe2 -60.3(3) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
C21 C25 C24 Fe2 59.0(3) . . . . ?
C21 C25 C24 C23 -0.3(5) . . . . ?
C26 C27 C28 Fe1 58.9(3) . . . . ?
C26 C27 C28 C29 -1.1(6) . . . . ?
C26 C30 C29 Fe1 -60.0(4) . . . . ?
C26 C30 C29 C28 -0.6(6) . . . . ?
C28 C27 C26 Fe1 -59.0(3) . . . . ?
C28 C27 C26 C30 0.7(6) . . . . ?
C29 C30 C26 Fe1 59.9(4) . . . . ?
C29 C30 C26 C27 -0.1(6) . . . . ?

_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 0.500 0.000 0.500 251.2 68.3 ?
2 0.500 0.500 1.000 251.2 68.3 ?
3 0.250 0.246 0.587 18.8 0.0 ?
4 0.250 0.254 0.087 18.8 0.0 ?
5 0.750 0.754 0.413 18.8 0.0 ?
6 0.750 0.746 0.913 18.8 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'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.759
_oxdiff_exptl_absorpt_empirical_full_min 0.227
