# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_fc-5c-meso_autored
_database_code_depnum_ccdc_archive 'CCDC 2521925'
loop_
_audit_author_name
_audit_author_address
'takahiro sawano'
;Shimane University
Japan
;
_audit_update_record             
;
2026-01-12 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_audit_creation_date             2025-12-06
_audit_creation_method           
;
Olex2 1.5-ac7-018
(compiled 2025.08.06 svn.rb7424aed for Rigaku Oxford Diffraction, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H29 Fe2 N O2'
_chemical_formula_sum            'C35 H29 Fe2 N O2'
_chemical_formula_weight         607.29
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C35H29Fe2NO2
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'
Fe Fe -1.1336 3.1974 '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'
O O 0.0492 0.0322 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.3633(2)
_cell_length_b                   13.9055(4)
_cell_length_c                   13.1255(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.815(2)
_cell_angle_gamma                90
_cell_volume                     1342.30(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10427
_cell_measurement_temperature    100.00(14)
_cell_measurement_theta_max      78.3990
_cell_measurement_theta_min      3.3370
_shelx_estimated_absorpt_T_max   0.616
_shelx_estimated_absorpt_T_min   0.205
_exptl_absorpt_coefficient_mu    8.932
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.128a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             628
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 9 -1 0.0429
5 0 -1 0.1387
1 1 8 0.0738
-4 1 6 0.1017
0 7 5 0.0592
0 8 -4 0.0228
-3 -5 4 0.1049
-1 3 -8 0.0286
-3 3 -6 0.0469
-1 -7 -5 0.0306
0 -7 5 0.0304

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/acetone'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9803 8.7682 -0.9253 -0.2265 -0.9463 0.2306
4.7625 -0.3005 -1.1609 -0.0235 0.0008 -0.9997
1.4684 1.2102 7.8825 -0.9540 0.2263 -0.1968
-3.7274 0.9738 5.5807 -0.5183 0.1275 0.8456
-0.0526 7.4953 4.7308 -0.8188 -0.5643 0.1056
-0.0996 8.0862 -3.7719 0.0802 -0.9967 0.0092
-3.4578 -5.1833 3.5777 -0.0575 0.6743 0.7362
-0.7698 3.3558 -7.7121 0.7243 -0.6854 0.0756
-2.8846 3.0379 -5.8993 0.6126 -0.5826 0.5340
-1.1110 -6.8215 -5.0983 0.8705 0.4739 0.1330
0.1258 -7.0725 5.2753 -0.2856 0.9583 0.0093

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16671
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.435
_diffrn_reflns_theta_min         3.371
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  27.00   0.50    0.09    --  -48.61  19.00 -60.00   98
  2  ω    -23.00  27.00   0.50    0.09    --  -48.61  19.00-150.00  100
  3  ω    -23.00  26.00   0.50    0.09    --  -48.61  19.00   0.00   98
  4  ω    -21.00  26.00   0.50    0.09    --  -48.61  19.00 120.00   94
  5  ω    -23.00   5.00   0.50    0.09    --   48.61 -19.00 -90.00   56
  6  ω    -24.00  22.00   0.50    0.09    --   48.61 -19.00 -30.00   92
  7  ω     45.00 103.00   0.50    0.34    --  113.25 -77.00  30.00  116
  8  ω    119.00 145.00   0.50    0.34    --  113.25 141.00 -83.00   52
  9  ω     95.00 171.00   0.50    0.34    --  113.25 125.00 -60.00  152
 10  ω    107.00 142.00   0.50    0.34    --  113.25 125.00   0.00   70
 11  ω    153.00 178.00   0.50    0.34    --  113.25 125.00   0.00   50
 12  ω     95.00 178.00   0.50    0.34    --  113.25 125.00  30.00  166
 13  ω    111.00 136.00   0.50    0.34    --  113.25 129.00 104.00   50
 14  ω    141.00 166.00   0.50    0.34    --  113.25  57.00   0.00   50
 15  ω     98.00 130.00   0.50    0.34    --  113.25  57.00   0.00   64
 16  ω     99.00 176.00   0.50    0.34    --  113.25  57.00-180.00  154
 17  ω     50.00 100.00   0.50    0.34    --  113.25-125.00  60.00  100
 18  ω     61.00 101.00   0.50    0.34    --  113.25-129.00  31.00   80
 19  ω     58.00  96.00   0.50    0.09    --   48.61-129.00  31.00   76
 20  ω     63.00 103.00   0.50    0.34    --  113.25 -99.00 -60.00   80
 21  ω     65.00  92.00   0.50    0.34    --  113.25 -99.00-120.00   54
 22  ω     94.00 121.00   0.50    0.34    --  113.25-141.00-140.00   54
 23  ω     57.00 103.00   0.50    0.09    --   48.61-141.00-140.00   92
 24  ω     44.00  70.00   0.50    0.34    --  113.25 -99.00  90.00   52
 25  ω     44.00  95.00   0.50    0.34    --  113.25 -99.00 120.00  102
 26  ω     79.00 104.00   0.50    0.34    --  113.25 -99.00  90.00   50
 27  ω    -83.00 -58.00   0.50    0.09    --  -48.61 141.00 -83.00   50
 28  ω    -86.00 -61.00   0.50    0.34    --  -91.75 141.00 -83.00   50
 29  ω    -59.00 -34.00   0.50    0.09    --  -48.61 129.00 104.00   50
 30  ω    -65.00 -19.00   0.50    0.34    --  -91.75  57.00 -90.00   92
 31  ω    -64.00 -25.00   0.50    0.34    --  -91.75  57.00-120.00   78
 32  ω   -160.00 -83.00   0.50    0.34    --  -91.75 -19.00 -30.00  154
 33  ω   -161.00-124.00   0.50    0.34    --  -91.75 -57.00 -60.00   74
 34  ω   -110.00 -78.00   0.50    0.34    --  -91.75 -57.00 -60.00   64
 35  ω   -109.00 -79.00   0.50    0.09    --  -48.61-129.00  31.00   60
 36  ω   -156.00 -99.00   0.50    0.34    --  -91.75-129.00  31.00  114
 37  ω   -161.00 -91.00   0.50    0.34    --  -91.75 -99.00 150.00  140
 38  ω   -160.00-128.00   0.50    0.34    --  -91.75 -99.00 -30.00   64
 39  ω   -163.00-108.00   0.50    0.34    --  -91.75 -99.00 -60.00  110
 40  ω   -120.00 -93.00   0.50    0.34    --  -91.75 -99.00 -30.00   54
 41  ω   -113.00 -63.00   0.50    0.09    --  -48.61-141.00-140.00  100
 42  ω   -133.00-108.00   0.50    0.34    --  -91.75-141.00-140.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0339538000
_diffrn_orient_matrix_UB_12      -0.0410669000
_diffrn_orient_matrix_UB_13      -0.1083927000
_diffrn_orient_matrix_UB_21      0.0043354000
_diffrn_orient_matrix_UB_22      -0.1028298000
_diffrn_orient_matrix_UB_23      0.0436920000
_diffrn_orient_matrix_UB_31      -0.2065071000
_diffrn_orient_matrix_UB_32      0.0045657000
_diffrn_orient_matrix_UB_33      0.0128008000
_diffrn_oxdiff_digest_hkl        
;
431f1a5e43bdcf8cf2eb540517e6c4c5f858ea
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name Fc-5c-meso.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                5295
_reflns_number_total             5468
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.128a 64-bit (release 04-11-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 2285 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5468
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+0.7615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0715
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00J(H00J),
 C00K(H00K), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U),
 C00V(H00V), C00W(H00W), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014)
2.b Idealised Me refined as rotating group:
 C00P(H00A,H00B,H00D), C00X(H00H,H00I,H00L), C00Y(H00M,H00N,H00P)
;
_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
Fe01 Fe 0.96108(7) 0.12680(4) 0.43180(4) 0.01806(12) Uani 1 1 d . . . . .
Fe02 Fe 0.95215(7) 0.20574(4) 0.08951(4) 0.01870(13) Uani 1 1 d . . . . .
O003 O 0.4242(4) 0.8859(2) 0.1881(2) 0.0343(6) Uani 1 1 d . . . . .
N004 N 0.5152(4) 0.4111(2) 0.3714(2) 0.0209(6) Uani 1 1 d . . . . .
O005 O 0.1412(4) 0.8565(2) 0.2363(2) 0.0353(7) Uani 1 1 d . . . . .
C006 C 0.3512(5) 0.7266(3) 0.2277(3) 0.0229(7) Uani 1 1 d . . . . .
C007 C 0.5171(4) 0.4342(3) 0.2716(3) 0.0191(7) Uani 1 1 d . . . . .
C008 C 0.8041(4) 0.1252(3) 0.1920(2) 0.0183(6) Uani 1 1 d . . . . .
C009 C 0.8514(5) 0.0126(3) 0.3496(3) 0.0217(7) Uani 1 1 d . . . . .
H009 H 0.918473 -0.039000 0.322508 0.026 Uiso 1 1 calc R U . . .
C00A C 0.7082(4) 0.1612(3) 0.3669(2) 0.0170(6) Uani 1 1 d . . . . .
C00B C 0.5750(4) 0.3246(2) 0.4019(2) 0.0184(7) Uani 1 1 d . . . . .
C00C C 0.6923(4) 0.1075(3) 0.4602(3) 0.0201(7) Uani 1 1 d . . . . .
H00C H 0.634585 0.128965 0.519262 0.024 Uiso 1 1 calc R U . . .
C00D C 0.7033(4) 0.2081(3) 0.1559(2) 0.0181(6) Uani 1 1 d . . . . .
C00E C 0.7783(5) 0.0165(3) 0.4484(3) 0.0224(7) Uani 1 1 d . . . . .
H00E H 0.785803 -0.033314 0.497981 0.027 Uiso 1 1 calc R U . . .
C00F C 0.5293(5) 0.6994(3) 0.2091(3) 0.0242(7) Uani 1 1 d . . . . .
H00F H 0.614957 0.746013 0.189183 0.029 Uiso 1 1 calc R U . . .
C00G C 0.8506(5) 0.0684(3) 0.1065(3) 0.0219(7) Uani 1 1 d . . . . .
H00G H 0.921372 0.011241 0.108776 0.026 Uiso 1 1 calc R U . . .
C00H C 0.6384(4) 0.2806(3) 0.2276(2) 0.0174(6) Uani 1 1 d . . . . .
C00I C 0.6410(4) 0.2556(2) 0.3337(2) 0.0168(6) Uani 1 1 d . . . . .
C00J C 0.7720(5) 0.1127(3) 0.0174(3) 0.0227(7) Uani 1 1 d . . . . .
H00J H 0.777608 0.088802 -0.050199 0.027 Uiso 1 1 calc R U . . .
C00K C 0.2796(5) 0.5630(3) 0.2694(3) 0.0234(7) Uani 1 1 d . . . . .
H00K H 0.194419 0.516831 0.290838 0.028 Uiso 1 1 calc R U . . .
C00L C 0.5736(4) 0.3717(2) 0.1966(3) 0.0187(6) Uani 1 1 d . . . . .
C00M C 0.8049(4) 0.1008(2) 0.2991(2) 0.0178(6) Uani 1 1 d . . . . .
C00N C 0.2922(5) 0.8284(3) 0.2186(3) 0.0256(8) Uani 1 1 d . . . . .
C00O C 0.2274(5) 0.6579(3) 0.2566(3) 0.0240(7) Uani 1 1 d . . . . .
H00O H 0.105671 0.676201 0.267849 0.029 Uiso 1 1 calc R U . . .
C00P C 0.5574(5) 0.4022(3) 0.0857(3) 0.0214(7) Uani 1 1 d . . . . .
H00A H 0.460747 0.365061 0.050004 0.032 Uiso 1 1 calc R U . . .
H00B H 0.672963 0.390441 0.053938 0.032 Uiso 1 1 calc R U . . .
H00D H 0.527923 0.470868 0.081581 0.032 Uiso 1 1 calc R U . . .
C00Q C 1.2272(5) 0.2146(3) 0.1229(3) 0.0325(9) Uani 1 1 d . . . . .
H00Q H 1.297075 0.170852 0.164311 0.039 Uiso 1 1 calc R U . . .
C00R C 0.6838(4) 0.1987(3) 0.0459(2) 0.0201(6) Uani 1 1 d . . . . .
H00R H 0.622485 0.242509 0.000615 0.024 Uiso 1 1 calc R U . . .
C00S C 1.1423(5) 0.2970(3) 0.1580(3) 0.0335(9) Uani 1 1 d . . . . .
H00S H 1.143954 0.318354 0.226735 0.040 Uiso 1 1 calc R U . . .
C00T C 0.4568(5) 0.5348(3) 0.2509(2) 0.0207(7) Uani 1 1 d . . . . .
C00U C 0.5798(5) 0.6040(3) 0.2200(3) 0.0231(7) Uani 1 1 d . . . . .
H00U H 0.700270 0.585322 0.206308 0.028 Uiso 1 1 calc R U . . .
C00V C 1.2147(5) 0.1710(3) 0.3967(3) 0.0338(9) Uani 1 1 d . . . . .
H00V H 1.261488 0.170723 0.330524 0.041 Uiso 1 1 calc R U . . .
C00W C 1.1183(5) 0.2479(3) 0.4411(3) 0.0309(9) Uani 1 1 d . . . . .
H00W H 1.089116 0.307966 0.409885 0.037 Uiso 1 1 calc R U . . .
C00X C 0.3813(6) 0.9870(3) 0.1816(4) 0.0401(10) Uani 1 1 d . . . . .
H00H H 0.275722 0.996509 0.134257 0.060 Uiso 1 1 calc R U . . .
H00I H 0.485664 1.022234 0.156933 0.060 Uiso 1 1 calc R U . . .
H00L H 0.353213 1.010998 0.249286 0.060 Uiso 1 1 calc R U . . .
C00Y C 0.5718(5) 0.3091(3) 0.5155(3) 0.0231(7) Uani 1 1 d . . . . .
H00M H 0.543692 0.369952 0.548995 0.035 Uiso 1 1 calc R U . . .
H00N H 0.691000 0.285955 0.541471 0.035 Uiso 1 1 calc R U . . .
H00P H 0.478675 0.261333 0.529977 0.035 Uiso 1 1 calc R U . . .
C00Z C 1.2287(5) 0.0954(3) 0.4684(4) 0.0358(10) Uani 1 1 d . . . . .
H00Z H 1.287089 0.035348 0.459040 0.043 Uiso 1 1 calc R U . . .
C010 C 1.0734(5) 0.2185(3) 0.5406(3) 0.0325(9) Uani 1 1 d . . . . .
H010 H 1.009591 0.255690 0.587993 0.039 Uiso 1 1 calc R U . . .
C011 C 1.1405(5) 0.1246(4) 0.5564(3) 0.0339(8) Uani 1 1 d . . . . .
H011 H 1.128439 0.087170 0.616257 0.041 Uiso 1 1 calc R U . . .
C012 C 1.0545(6) 0.3425(3) 0.0748(5) 0.0452(12) Uani 1 1 d . . . . .
H012 H 0.986856 0.400603 0.076782 0.054 Uiso 1 1 calc R U . . .
C013 C 1.0844(6) 0.2861(5) -0.0141(4) 0.0542(15) Uani 1 1 d . . . . .
H013 H 1.039561 0.299509 -0.081759 0.065 Uiso 1 1 calc R U . . .
C014 C 1.1938(5) 0.2064(4) 0.0178(3) 0.0409(10) Uani 1 1 d . . . . .
H014 H 1.236338 0.156671 -0.024622 0.049 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
Fe01 C009 2.062(4) . ?
Fe01 C00A 2.066(3) . ?
Fe01 C00C 2.050(3) . ?
Fe01 C00E 2.059(4) . ?
Fe01 C00M 2.071(3) . ?
Fe01 C00V 2.040(4) . ?
Fe01 C00W 2.044(4) . ?
Fe01 C00Z 2.052(4) . ?
Fe01 C010 2.058(4) . ?
Fe01 C011 2.052(3) . ?
Fe02 C008 2.096(3) . ?
Fe02 C00D 2.068(3) . ?
Fe02 C00G 2.067(4) . ?
Fe02 C00J 2.051(3) . ?
Fe02 C00Q 2.055(4) . ?
Fe02 C00R 2.032(3) . ?
Fe02 C00S 2.062(4) . ?
Fe02 C012 2.058(4) . ?
Fe02 C013 2.044(4) . ?
Fe02 C014 2.054(4) . ?
O003 C00N 1.335(5) . ?
O003 C00X 1.443(5) . ?
N004 C007 1.349(4) . ?
N004 C00B 1.335(5) . ?
O005 C00N 1.212(5) . ?
C006 C00F 1.398(5) . ?
C006 C00N 1.484(5) . ?
C006 C00O 1.386(5) . ?
C007 C00L 1.392(5) . ?
C007 C00T 1.488(5) . ?
C008 C00D 1.439(5) . ?
C008 C00G 1.427(5) . ?
C008 C00M 1.447(4) . ?
C009 C00E 1.430(5) . ?
C009 C00M 1.426(5) . ?
C00A C00C 1.445(5) . ?
C00A C00I 1.461(5) . ?
C00A C00M 1.439(5) . ?
C00B C00I 1.415(5) . ?
C00B C00Y 1.508(5) . ?
C00C C00E 1.427(5) . ?
C00D C00H 1.474(5) . ?
C00D C00R 1.451(4) . ?
C00F C00U 1.383(5) . ?
C00G C00J 1.420(5) . ?
C00H C00I 1.434(4) . ?
C00H C00L 1.407(5) . ?
C00J C00R 1.419(5) . ?
C00K C00O 1.382(5) . ?
C00K C00T 1.395(5) . ?
C00L C00P 1.515(5) . ?
C00Q C00S 1.393(6) . ?
C00Q C014 1.395(6) . ?
C00S C012 1.393(7) . ?
C00T C00U 1.396(5) . ?
C00V C00W 1.424(6) . ?
C00V C00Z 1.412(6) . ?
C00W C010 1.423(6) . ?
C00Z C011 1.413(6) . ?
C010 C011 1.408(7) . ?
C012 C013 1.432(8) . ?
C013 C014 1.422(8) . ?

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
C009 Fe01 C00A 68.94(14) . . ?
C009 Fe01 C00M 40.38(13) . . ?
C00A Fe01 C00M 40.70(13) . . ?
C00C Fe01 C009 68.75(14) . . ?
C00C Fe01 C00A 41.10(13) . . ?
C00C Fe01 C00E 40.64(14) . . ?
C00C Fe01 C00M 68.23(13) . . ?
C00C Fe01 C00Z 148.67(16) . . ?
C00C Fe01 C010 108.27(14) . . ?
C00C Fe01 C011 116.26(14) . . ?
C00E Fe01 C009 40.60(14) . . ?
C00E Fe01 C00A 68.64(14) . . ?
C00E Fe01 C00M 67.67(13) . . ?
C00V Fe01 C009 116.95(16) . . ?
C00V Fe01 C00A 130.82(16) . . ?
C00V Fe01 C00C 169.54(17) . . ?
C00V Fe01 C00E 149.16(17) . . ?
C00V Fe01 C00M 109.84(15) . . ?
C00V Fe01 C00W 40.80(18) . . ?
C00V Fe01 C00Z 40.35(18) . . ?
C00V Fe01 C010 68.21(16) . . ?
C00V Fe01 C011 67.91(16) . . ?
C00W Fe01 C009 150.66(16) . . ?
C00W Fe01 C00A 109.27(15) . . ?
C00W Fe01 C00C 130.26(16) . . ?
C00W Fe01 C00E 168.15(16) . . ?
C00W Fe01 C00M 118.92(15) . . ?
C00W Fe01 C00Z 68.10(17) . . ?
C00W Fe01 C010 40.60(17) . . ?
C00W Fe01 C011 67.92(18) . . ?
C00Z Fe01 C009 107.78(16) . . ?
C00Z Fe01 C00A 169.02(16) . . ?
C00Z Fe01 C00E 116.21(16) . . ?
C00Z Fe01 C00M 130.28(16) . . ?
C00Z Fe01 C010 67.73(17) . . ?
C010 Fe01 C009 166.96(16) . . ?
C010 Fe01 C00A 117.77(15) . . ?
C010 Fe01 C00E 129.10(16) . . ?
C010 Fe01 C00M 151.59(16) . . ?
C011 Fe01 C009 128.77(18) . . ?
C011 Fe01 C00A 149.80(15) . . ?
C011 Fe01 C00E 107.64(16) . . ?
C011 Fe01 C00M 167.67(17) . . ?
C011 Fe01 C00Z 40.28(17) . . ?
C011 Fe01 C010 40.07(19) . . ?
C00D Fe02 C008 40.42(14) . . ?
C00G Fe02 C008 40.09(13) . . ?
C00G Fe02 C00D 68.69(14) . . ?
C00J Fe02 C008 67.31(13) . . ?
C00J Fe02 C00D 68.80(13) . . ?
C00J Fe02 C00G 40.34(14) . . ?
C00J Fe02 C00Q 138.14(17) . . ?
C00J Fe02 C00S 177.41(16) . . ?
C00J Fe02 C012 140.44(19) . . ?
C00J Fe02 C014 110.26(16) . . ?
C00Q Fe02 C008 115.67(14) . . ?
C00Q Fe02 C00D 142.52(15) . . ?
C00Q Fe02 C00G 112.98(16) . . ?
C00Q Fe02 C00S 39.56(17) . . ?
C00Q Fe02 C012 66.60(18) . . ?
C00R Fe02 C008 68.04(13) . . ?
C00R Fe02 C00D 41.43(12) . . ?
C00R Fe02 C00G 68.52(15) . . ?
C00R Fe02 C00J 40.67(14) . . ?
C00R Fe02 C00Q 175.92(15) . . ?
C00R Fe02 C00S 141.48(17) . . ?
C00R Fe02 C012 111.95(17) . . ?
C00R Fe02 C013 109.10(16) . . ?
C00R Fe02 C014 136.33(16) . . ?
C00S Fe02 C008 114.36(15) . . ?
C00S Fe02 C00D 113.78(15) . . ?
C00S Fe02 C00G 139.72(17) . . ?
C012 Fe02 C008 139.30(19) . . ?
C012 Fe02 C00D 111.15(17) . . ?
C012 Fe02 C00G 179.2(2) . . ?
C012 Fe02 C00S 39.52(19) . . ?
C013 Fe02 C008 177.11(17) . . ?
C013 Fe02 C00D 137.1(2) . . ?
C013 Fe02 C00G 139.8(2) . . ?
C013 Fe02 C00J 110.85(18) . . ?
C013 Fe02 C00Q 67.20(17) . . ?
C013 Fe02 C00S 67.55(18) . . ?
C013 Fe02 C012 40.9(2) . . ?
C013 Fe02 C014 40.6(2) . . ?
C014 Fe02 C008 141.79(19) . . ?
C014 Fe02 C00D 177.39(19) . . ?
C014 Fe02 C00G 112.30(18) . . ?
C014 Fe02 C00Q 39.68(17) . . ?
C014 Fe02 C00S 67.17(17) . . ?
C014 Fe02 C012 67.9(2) . . ?
C00N O003 C00X 116.2(3) . . ?
C00B N004 C007 119.2(3) . . ?
C00F C006 C00N 121.2(3) . . ?
C00O C006 C00F 119.8(3) . . ?
C00O C006 C00N 119.1(3) . . ?
N004 C007 C00L 123.7(3) . . ?
N004 C007 C00T 112.6(3) . . ?
C00L C007 C00T 123.7(3) . . ?
C00D C008 Fe02 68.73(17) . . ?
C00D C008 C00M 119.0(3) . . ?
C00G C008 Fe02 68.84(18) . . ?
C00G C008 C00D 109.0(3) . . ?
C00G C008 C00M 130.1(3) . . ?
C00M C008 Fe02 140.5(2) . . ?
C00E C009 Fe01 69.6(2) . . ?
C00M C009 Fe01 70.16(19) . . ?
C00M C009 C00E 107.3(3) . . ?
C00C C00A Fe01 68.86(18) . . ?
C00C C00A C00I 132.6(3) . . ?
C00I C00A Fe01 128.0(2) . . ?
C00M C00A Fe01 69.86(18) . . ?
C00M C00A C00C 106.6(3) . . ?
C00M C00A C00I 120.7(3) . . ?
N004 C00B C00I 122.6(3) . . ?
N004 C00B C00Y 113.9(3) . . ?
C00I C00B C00Y 123.4(3) . . ?
C00A C00C Fe01 70.04(18) . . ?
C00E C00C Fe01 70.04(19) . . ?
C00E C00C C00A 108.2(3) . . ?
C008 C00D Fe02 70.86(17) . . ?
C008 C00D C00H 121.1(3) . . ?
C008 C00D C00R 106.2(3) . . ?
C00H C00D Fe02 127.0(2) . . ?
C00R C00D Fe02 67.97(17) . . ?
C00R C00D C00H 132.7(3) . . ?
C009 C00E Fe01 69.8(2) . . ?
C00C C00E Fe01 69.32(19) . . ?
C00C C00E C009 108.7(3) . . ?
C00U C00F C006 119.4(3) . . ?
C008 C00G Fe02 71.06(19) . . ?
C00J C00G Fe02 69.2(2) . . ?
C00J C00G C008 107.7(3) . . ?
C00I C00H C00D 117.7(3) . . ?
C00L C00H C00D 123.1(3) . . ?
C00L C00H C00I 119.2(3) . . ?
C00B C00I C00A 122.8(3) . . ?
C00B C00I C00H 117.5(3) . . ?
C00H C00I C00A 119.7(3) . . ?
C00G C00J Fe02 70.4(2) . . ?
C00R C00J Fe02 68.97(19) . . ?
C00R C00J C00G 108.8(3) . . ?
C00O C00K C00T 120.3(3) . . ?
C007 C00L C00H 117.8(3) . . ?
C007 C00L C00P 119.5(3) . . ?
C00H C00L C00P 122.7(3) . . ?
C008 C00M Fe01 138.8(2) . . ?
C009 C00M Fe01 69.47(19) . . ?
C009 C00M C008 130.0(3) . . ?
C009 C00M C00A 109.3(3) . . ?
C00A C00M Fe01 69.44(18) . . ?
C00A C00M C008 119.1(3) . . ?
O003 C00N C006 112.4(3) . . ?
O005 C00N O003 123.5(4) . . ?
O005 C00N C006 124.0(4) . . ?
C00K C00O C006 120.5(3) . . ?
C00S C00Q Fe02 70.5(2) . . ?
C00S C00Q C014 109.5(4) . . ?
C014 C00Q Fe02 70.1(2) . . ?
C00D C00R Fe02 70.60(17) . . ?
C00J C00R Fe02 70.36(19) . . ?
C00J C00R C00D 108.3(3) . . ?
C00Q C00S Fe02 69.9(2) . . ?
C012 C00S Fe02 70.1(2) . . ?
C012 C00S C00Q 108.3(4) . . ?
C00K C00T C007 120.4(3) . . ?
C00K C00T C00U 118.8(3) . . ?
C00U C00T C007 120.6(3) . . ?
C00F C00U C00T 121.1(3) . . ?
C00W C00V Fe01 69.7(2) . . ?
C00Z C00V Fe01 70.3(2) . . ?
C00Z C00V C00W 107.9(4) . . ?
C00V C00W Fe01 69.5(2) . . ?
C010 C00W Fe01 70.2(2) . . ?
C010 C00W C00V 107.6(4) . . ?
C00V C00Z Fe01 69.4(2) . . ?
C00V C00Z C011 108.0(4) . . ?
C011 C00Z Fe01 69.9(2) . . ?
C00W C010 Fe01 69.2(2) . . ?
C011 C010 Fe01 69.7(2) . . ?
C011 C010 C00W 107.8(3) . . ?
C00Z C011 Fe01 69.9(2) . . ?
C010 C011 Fe01 70.2(2) . . ?
C010 C011 C00Z 108.6(4) . . ?
C00S C012 Fe02 70.4(2) . . ?
C00S C012 C013 107.8(4) . . ?
C013 C012 Fe02 69.0(3) . . ?
C012 C013 Fe02 70.1(2) . . ?
C014 C013 Fe02 70.1(2) . . ?
C014 C013 C012 107.1(4) . . ?
C00Q C014 Fe02 70.2(2) . . ?
C00Q C014 C013 107.3(4) . . ?
C013 C014 Fe02 69.3(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 1.283
_oxdiff_exptl_absorpt_empirical_full_min 0.812
####################################################################### 
# 
# 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_SawanoRacdineA
_database_code_depnum_ccdc_archive 'CCDC 2522233'
loop_
_audit_author_name
_audit_author_address
'Eri Ishikawa'
;Chubu University
Japan
;
_audit_update_record             
;
2026-01-16 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H22 Fe2'
_chemical_formula_moiety         'C26 H22 Fe2'
_chemical_formula_weight         446.15
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   6.990(4)
_cell_length_b                   10.252(6)
_cell_length_c                   13.881(7)
_cell_angle_alpha                82.80(2)
_cell_angle_beta                 87.620(19)
_cell_angle_gamma                87.93(2)
_cell_volume                     985.6(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8193
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       chunk
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460.00
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_T_max  0.863

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            9698
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_min         3.223
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4440
_reflns_number_gt                3698
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0769
_refine_ls_wR_factor_gt          0.0733
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         4440
_refine_ls_number_parameters     341
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0378P)²+0.3754P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25965(4) 0.81593(3) 0.41472(2) 0.02860(8) Uani 1 1 d . . . . .
Fe2 Fe 0.26931(4) 0.54952(3) 0.18185(2) 0.03267(9) Uani 1 1 d . . . . .
C1 C 0.2537(4) 0.6442(3) 0.50785(18) 0.0521(6) Uani 1 1 d . . . . .
C2 C 0.4291(4) 0.6534(2) 0.45400(17) 0.0510(6) Uani 1 1 d . . . . .
C3 C 0.5189(4) 0.7675(3) 0.47373(18) 0.0496(6) Uani 1 1 d . . . . .
C4 C 0.3986(4) 0.8286(3) 0.54042(16) 0.0500(6) Uani 1 1 d . . . . .
C5 C 0.2349(4) 0.7529(3) 0.56099(16) 0.0514(6) Uani 1 1 d . . . . .
C6 C 0.2210(3) 0.82805(17) 0.26759(12) 0.0258(4) Uani 1 1 d . . . . .
C7 C 0.3102(3) 0.94463(17) 0.29140(13) 0.0273(4) Uani 1 1 d . . . . .
C8 C 0.1825(3) 1.0037(2) 0.35868(14) 0.0333(4) Uani 1 1 d . . . . .
C9 C 0.0195(3) 0.9263(2) 0.37590(16) 0.0394(5) Uani 1 1 d . . . . .
C10 C 0.0403(3) 0.8191(2) 0.31980(15) 0.0344(4) Uani 1 1 d . . . . .
C11 C 0.4885(3) 0.99617(18) 0.25356(13) 0.0298(4) Uani 1 1 d . . . . .
C12 C 0.6321(3) 1.0469(2) 0.22180(14) 0.0350(4) Uani 1 1 d . . . . .
C13 C 0.8064(4) 1.1118(3) 0.1826(2) 0.0512(6) Uani 1 1 d . . . . .
C14 C 0.1177(6) 0.4640(3) 0.2995(2) 0.0712(9) Uani 1 1 d . . . . .
C15 C 0.0157(5) 0.4602(3) 0.2150(3) 0.0670(8) Uani 1 1 d . . . . .
C16 C 0.1286(5) 0.3886(3) 0.1527(2) 0.0685(9) Uani 1 1 d . . . . .
C17 C 0.2972(6) 0.3491(3) 0.1996(3) 0.0758(10) Uani 1 1 d . . . . .
H15 H 0.383(5) 0.310(4) 0.175(3) 0.089(13) Uiso 1 1 d . . . . .
C18 C 0.2890(6) 0.3950(3) 0.2896(3) 0.0799(11) Uani 1 1 d . . . . .
C19 C 0.2989(3) 0.74594(17) 0.19502(13) 0.0265(4) Uani 1 1 d . . . . .
C20 C 0.2083(3) 0.72936(17) 0.10571(13) 0.0292(4) Uani 1 1 d . . . . .
C21 C 0.3382(3) 0.6531(2) 0.05080(15) 0.0383(5) Uani 1 1 d . . . . .
C22 C 0.5050(3) 0.6237(2) 0.10412(16) 0.0419(5) Uani 1 1 d . . . . .
C23 C 0.4815(3) 0.6804(2) 0.19246(15) 0.0347(4) Uani 1 1 d . . . . .
C24 C 0.0274(3) 0.78497(18) 0.07375(13) 0.0322(4) Uani 1 1 d . . . . .
C25 C -0.1132(3) 0.8370(2) 0.03978(14) 0.0362(4) Uani 1 1 d . . . . .
C26 C -0.2821(4) 0.9036(3) -0.0032(2) 0.0489(6) Uani 1 1 d . . . . .
H1 H 0.177(5) 0.581(3) 0.506(2) 0.074(10) Uiso 1 1 d . . . . .
H2 H 0.465(4) 0.599(3) 0.407(2) 0.063(8) Uiso 1 1 d . . . . .
H3 H 0.633(4) 0.796(3) 0.4431(19) 0.053(7) Uiso 1 1 d . . . . .
H4 H 0.422(4) 0.900(3) 0.567(2) 0.064(8) Uiso 1 1 d . . . . .
H5 H 0.126(4) 0.772(3) 0.599(2) 0.054(7) Uiso 1 1 d . . . . .
H6 H 0.201(4) 1.079(3) 0.3858(18) 0.048(7) Uiso 1 1 d . . . . .
H7 H -0.098(4) 0.944(3) 0.419(2) 0.073(9) Uiso 1 1 d . . . . .
H8 H -0.049(3) 0.751(2) 0.3151(17) 0.043(6) Uiso 1 1 d . . . . .
H9 H 0.806(5) 1.150(4) 0.120(3) 0.099(12) Uiso 1 1 d . . . . .
H10 H 0.822(6) 1.176(4) 0.216(3) 0.117(15) Uiso 1 1 d . . . . .
H11 H 0.900(7) 1.047(5) 0.178(3) 0.131(17) Uiso 1 1 d . . . . .
H12 H 0.087(5) 0.508(3) 0.350(2) 0.074(10) Uiso 1 1 d . . . . .
H13 H -0.102(5) 0.499(3) 0.203(2) 0.076(10) Uiso 1 1 d . . . . .
H14 H 0.092(5) 0.373(3) 0.089(2) 0.083(10) Uiso 1 1 d . . . . .
H16 H 0.396(5) 0.383(4) 0.329(3) 0.099(12) Uiso 1 1 d . . . . .
H17 H 0.572(4) 0.677(2) 0.2426(18) 0.048(7) Uiso 1 1 d . . . . .
H18 H 0.616(4) 0.570(2) 0.0852(17) 0.047(7) Uiso 1 1 d . . . . .
H19 H 0.310(3) 0.627(2) -0.0106(16) 0.036(6) Uiso 1 1 d . . . . .
H20 H -0.382(6) 0.908(4) 0.051(3) 0.100(12) Uiso 1 1 d . . . . .
H21 H -0.316(6) 0.871(4) -0.050(3) 0.112(15) Uiso 1 1 d . . . . .
H22 H -0.263(6) 0.981(4) -0.027(3) 0.101(13) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C3 2.039(3) . ?
Fe1 C2 2.040(2) . ?
Fe1 C9 2.043(2) . ?
Fe1 C8 2.046(2) . ?
Fe1 C1 2.050(2) . ?
Fe1 C4 2.052(2) . ?
Fe1 C7 2.0526(19) . ?
Fe1 C5 2.054(2) . ?
Fe1 C6 2.059(2) . ?
Fe1 C10 2.059(2) . ?
Fe2 C14 2.031(3) . ?
Fe2 C15 2.034(3) . ?
Fe2 C21 2.037(2) . ?
Fe2 C18 2.043(3) . ?
Fe2 C16 2.042(3) . ?
Fe2 C20 2.047(2) . ?
Fe2 C22 2.048(2) . ?
Fe2 C17 2.042(3) . ?
Fe2 C23 2.058(2) . ?
Fe2 C19 2.063(2) . ?
C1 C5 1.411(4) . ?
C1 C2 1.409(4) . ?
C1 H1 0.86(3) . ?
C2 C3 1.409(4) . ?
C2 H2 0.93(3) . ?
C3 C4 1.414(4) . ?
C3 H3 0.92(3) . ?
C4 C5 1.405(4) . ?
C4 H4 0.88(3) . ?
C5 H5 0.93(3) . ?
C6 C10 1.430(3) . ?
C6 C7 1.448(3) . ?
C6 C19 1.467(3) . ?
C7 C11 1.426(3) . ?
C7 C8 1.438(3) . ?
C8 C9 1.408(3) . ?
C8 H6 0.92(3) . ?
C9 C10 1.424(3) . ?
C9 H7 1.02(3) . ?
C10 H8 0.96(3) . ?
C11 C12 1.190(3) . ?
C12 C13 1.461(3) . ?
C13 H9 0.90(4) . ?
C13 H10 0.87(5) . ?
C13 H11 0.92(5) . ?
C14 C18 1.380(5) . ?
C14 C15 1.403(5) . ?
C14 H12 0.89(3) . ?
C15 C16 1.404(5) . ?
C15 H13 0.91(3) . ?
C16 C17 1.393(5) . ?
C16 H14 0.96(3) . ?
C17 C18 1.388(5) . ?
C17 H15 0.80(4) . ?
C18 H16 0.94(4) . ?
C19 C23 1.423(3) . ?
C19 C20 1.447(3) . ?
C20 C24 1.432(3) . ?
C20 C21 1.435(3) . ?
C21 C22 1.410(3) . ?
C21 H19 0.95(2) . ?
C22 C23 1.422(3) . ?
C22 H18 0.98(2) . ?
C23 H17 0.95(2) . ?
C24 C25 1.187(3) . ?
C25 C26 1.454(3) . ?
C26 H20 1.01(4) . ?
C26 H21 0.81(5) . ?
C26 H22 0.83(4) . ?

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
C3 Fe1 C2 40.42(11) . . ?
C3 Fe1 C9 159.01(10) . . ?
C2 Fe1 C9 159.09(11) . . ?
C3 Fe1 C8 122.88(10) . . ?
C2 Fe1 C8 159.62(10) . . ?
C9 Fe1 C8 40.28(9) . . ?
C3 Fe1 C1 67.83(11) . . ?
C2 Fe1 C1 40.31(11) . . ?
C9 Fe1 C1 123.31(11) . . ?
C8 Fe1 C1 157.86(11) . . ?
C3 Fe1 C4 40.43(11) . . ?
C2 Fe1 C4 67.74(11) . . ?
C9 Fe1 C4 123.23(10) . . ?
C8 Fe1 C4 107.02(10) . . ?
C1 Fe1 C4 67.50(11) . . ?
C3 Fe1 C7 106.83(9) . . ?
C2 Fe1 C7 123.44(9) . . ?
C9 Fe1 C7 68.51(9) . . ?
C8 Fe1 C7 41.08(8) . . ?
C1 Fe1 C7 160.29(10) . . ?
C4 Fe1 C7 121.61(10) . . ?
C3 Fe1 C5 67.76(11) . . ?
C2 Fe1 C5 67.71(11) . . ?
C9 Fe1 C5 108.17(10) . . ?
C8 Fe1 C5 121.83(10) . . ?
C1 Fe1 C5 40.22(11) . . ?
C4 Fe1 C5 40.02(11) . . ?
C7 Fe1 C5 157.28(10) . . ?
C3 Fe1 C6 122.14(9) . . ?
C2 Fe1 C6 107.89(9) . . ?
C9 Fe1 C6 68.73(8) . . ?
C8 Fe1 C6 69.11(8) . . ?
C1 Fe1 C6 124.17(10) . . ?
C4 Fe1 C6 157.88(10) . . ?
C7 Fe1 C6 41.23(7) . . ?
C5 Fe1 C6 160.46(10) . . ?
C3 Fe1 C10 158.62(10) . . ?
C2 Fe1 C10 123.48(10) . . ?
C9 Fe1 C10 40.62(8) . . ?
C8 Fe1 C10 68.20(9) . . ?
C1 Fe1 C10 109.12(10) . . ?
C4 Fe1 C10 159.89(10) . . ?
C7 Fe1 C10 68.50(8) . . ?
C5 Fe1 C10 124.57(11) . . ?
C6 Fe1 C10 40.64(8) . . ?
C14 Fe2 C15 40.38(14) . . ?
C14 Fe2 C21 162.21(14) . . ?
C15 Fe2 C21 124.30(12) . . ?
C14 Fe2 C18 39.59(16) . . ?
C15 Fe2 C18 67.04(15) . . ?
C21 Fe2 C18 155.28(15) . . ?
C14 Fe2 C16 67.62(13) . . ?
C15 Fe2 C16 40.31(14) . . ?
C21 Fe2 C16 106.28(12) . . ?
C18 Fe2 C16 67.06(14) . . ?
C14 Fe2 C20 125.87(13) . . ?
C15 Fe2 C20 107.10(11) . . ?
C21 Fe2 C20 41.14(8) . . ?
C18 Fe2 C20 163.20(14) . . ?
C16 Fe2 C20 119.49(12) . . ?
C14 Fe2 C22 156.82(13) . . ?
C15 Fe2 C22 161.01(12) . . ?
C21 Fe2 C22 40.38(9) . . ?
C18 Fe2 C22 122.21(15) . . ?
C16 Fe2 C22 124.40(12) . . ?
C20 Fe2 C22 68.52(9) . . ?
C14 Fe2 C17 66.94(16) . . ?
C15 Fe2 C17 67.15(15) . . ?
C21 Fe2 C17 119.90(14) . . ?
C18 Fe2 C17 39.73(15) . . ?
C16 Fe2 C17 39.89(14) . . ?
C20 Fe2 C17 154.46(13) . . ?
C22 Fe2 C17 108.35(14) . . ?
C14 Fe2 C23 122.64(12) . . ?
C15 Fe2 C23 156.82(12) . . ?
C21 Fe2 C23 68.21(9) . . ?
C18 Fe2 C23 110.37(13) . . ?
C16 Fe2 C23 162.05(12) . . ?
C20 Fe2 C23 68.38(9) . . ?
C22 Fe2 C23 40.53(8) . . ?
C17 Fe2 C23 126.73(13) . . ?
C14 Fe2 C19 109.10(11) . . ?
C15 Fe2 C19 121.22(11) . . ?
C21 Fe2 C19 69.07(8) . . ?
C18 Fe2 C19 126.95(13) . . ?
C16 Fe2 C19 155.49(12) . . ?
C20 Fe2 C19 41.21(7) . . ?
C22 Fe2 C19 68.49(8) . . ?
C17 Fe2 C19 163.30(13) . . ?
C23 Fe2 C19 40.39(8) . . ?
C5 C1 C2 107.9(2) . . ?
C5 C1 Fe1 70.05(14) . . ?
C2 C1 Fe1 69.44(13) . . ?
C5 C1 H1 130(2) . . ?
C2 C1 H1 123(2) . . ?
Fe1 C1 H1 126(2) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 Fe1 69.77(14) . . ?
C1 C2 Fe1 70.24(14) . . ?
C3 C2 H2 128.0(18) . . ?
C1 C2 H2 123.2(18) . . ?
Fe1 C2 H2 118.3(17) . . ?
C2 C3 C4 107.8(2) . . ?
C2 C3 Fe1 69.81(14) . . ?
C4 C3 Fe1 70.28(14) . . ?
C2 C3 H3 123.0(17) . . ?
C4 C3 H3 129.1(17) . . ?
Fe1 C3 H3 122.1(16) . . ?
C5 C4 C3 108.1(2) . . ?
C5 C4 Fe1 70.07(14) . . ?
C3 C4 Fe1 69.30(13) . . ?
C5 C4 H4 125(2) . . ?
C3 C4 H4 127(2) . . ?
Fe1 C4 H4 127.7(18) . . ?
C4 C5 C1 108.1(2) . . ?
C4 C5 Fe1 69.91(13) . . ?
C1 C5 Fe1 69.74(13) . . ?
C4 C5 H5 128.0(17) . . ?
C1 C5 H5 123.8(18) . . ?
Fe1 C5 H5 122.2(16) . . ?
C10 C6 C7 107.07(16) . . ?
C10 C6 C19 128.24(17) . . ?
C7 C6 C19 124.39(17) . . ?
C10 C6 Fe1 69.71(11) . . ?
C7 C6 Fe1 69.16(10) . . ?
C19 C6 Fe1 130.99(12) . . ?
C11 C7 C8 125.23(17) . . ?
C11 C7 C6 127.17(17) . . ?
C8 C7 C6 107.57(17) . . ?
C11 C7 Fe1 128.11(13) . . ?
C8 C7 Fe1 69.20(11) . . ?
C6 C7 Fe1 69.61(10) . . ?
C9 C8 C7 108.21(18) . . ?
C9 C8 Fe1 69.76(12) . . ?
C7 C8 Fe1 69.72(11) . . ?
C9 C8 H6 124.9(16) . . ?
C7 C8 H6 126.8(16) . . ?
Fe1 C8 H6 126.9(15) . . ?
C8 C9 C10 108.72(18) . . ?
C8 C9 Fe1 69.96(12) . . ?
C10 C9 Fe1 70.31(12) . . ?
C8 C9 H7 126.6(17) . . ?
C10 C9 H7 124.6(17) . . ?
Fe1 C9 H7 127.5(16) . . ?
C9 C10 C6 108.41(18) . . ?
C9 C10 Fe1 69.07(12) . . ?
C6 C10 Fe1 69.65(11) . . ?
C9 C10 H8 128.1(14) . . ?
C6 C10 H8 123.5(14) . . ?
Fe1 C10 H8 127.7(14) . . ?
C12 C11 C7 175.9(2) . . ?
C11 C12 C13 178.9(2) . . ?
C12 C13 H9 117(2) . . ?
C12 C13 H10 107(3) . . ?
H9 C13 H10 105(3) . . ?
C12 C13 H11 107(3) . . ?
H9 C13 H11 101(3) . . ?
H10 C13 H11 121(4) . . ?
C18 C14 C15 108.0(3) . . ?
C18 C14 Fe2 70.67(19) . . ?
C15 C14 Fe2 69.92(17) . . ?
C18 C14 H12 124(2) . . ?
C15 C14 H12 128(2) . . ?
Fe2 C14 H12 121(2) . . ?
C14 C15 C16 107.7(3) . . ?
C14 C15 Fe2 69.70(18) . . ?
C16 C15 Fe2 70.16(18) . . ?
C14 C15 H13 126(2) . . ?
C16 C15 H13 127(2) . . ?
Fe2 C15 H13 125(2) . . ?
C17 C16 C15 107.3(3) . . ?
C17 C16 Fe2 70.03(17) . . ?
C15 C16 Fe2 69.53(16) . . ?
C17 C16 H14 128(2) . . ?
C15 C16 H14 124(2) . . ?
Fe2 C16 H14 125(2) . . ?
C18 C17 C16 108.5(3) . . ?
C18 C17 Fe2 70.19(17) . . ?
C16 C17 Fe2 70.07(15) . . ?
C18 C17 H15 128(3) . . ?
C16 C17 H15 123(3) . . ?
Fe2 C17 H15 123(3) . . ?
C14 C18 C17 108.5(3) . . ?
C14 C18 Fe2 69.75(17) . . ?
C17 C18 Fe2 70.08(18) . . ?
C14 C18 H16 132(2) . . ?
C17 C18 H16 119(2) . . ?
Fe2 C18 H16 121(2) . . ?
C23 C19 C20 107.03(16) . . ?
C23 C19 C6 127.76(17) . . ?
C20 C19 C6 124.88(16) . . ?
C23 C19 Fe2 69.61(11) . . ?
C20 C19 Fe2 68.80(10) . . ?
C6 C19 Fe2 131.64(13) . . ?
C24 C20 C21 125.37(18) . . ?
C24 C20 C19 126.98(17) . . ?
C21 C20 C19 107.55(17) . . ?
C24 C20 Fe2 129.17(14) . . ?
C21 C20 Fe2 69.04(12) . . ?
C19 C20 Fe2 69.99(10) . . ?
C22 C21 C20 108.28(18) . . ?
C22 C21 Fe2 70.24(13) . . ?
C20 C21 Fe2 69.82(12) . . ?
C22 C21 H19 127.8(13) . . ?
C20 C21 H19 123.9(13) . . ?
Fe2 C21 H19 124.6(13) . . ?
C21 C22 C23 108.32(18) . . ?
C21 C22 Fe2 69.38(13) . . ?
C23 C22 Fe2 70.11(13) . . ?
C21 C22 H18 126.0(14) . . ?
C23 C22 H18 125.6(14) . . ?
Fe2 C22 H18 123.9(14) . . ?
C19 C23 C22 108.82(18) . . ?
C19 C23 Fe2 70.00(12) . . ?
C22 C23 Fe2 69.36(13) . . ?
C19 C23 H17 124.2(15) . . ?
C22 C23 H17 127.0(15) . . ?
Fe2 C23 H17 127.0(15) . . ?
C25 C24 C20 173.7(2) . . ?
C24 C25 C26 178.5(2) . . ?
C25 C26 H20 107(2) . . ?
C25 C26 H21 113(3) . . ?
H20 C26 H21 116(4) . . ?
C25 C26 H22 113(3) . . ?
H20 C26 H22 106(3) . . ?
H21 C26 H22 103(4) . . ?

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
C5 C1 C2 C3 0.0(3) . . . . ?
Fe1 C1 C2 C3 59.73(16) . . . . ?
C5 C1 C2 Fe1 -59.71(17) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
Fe1 C2 C3 C4 60.29(16) . . . . ?
C1 C2 C3 Fe1 -60.02(17) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
Fe1 C3 C4 C5 59.54(17) . . . . ?
C2 C3 C4 Fe1 -60.00(16) . . . . ?
C3 C4 C5 C1 0.5(3) . . . . ?
Fe1 C4 C5 C1 59.53(17) . . . . ?
C3 C4 C5 Fe1 -59.06(16) . . . . ?
C2 C1 C5 C4 -0.3(3) . . . . ?
Fe1 C1 C5 C4 -59.63(17) . . . . ?
C2 C1 C5 Fe1 59.34(16) . . . . ?
C10 C6 C7 C11 -177.36(17) . . . . ?
C19 C6 C7 C11 -3.2(3) . . . . ?
Fe1 C6 C7 C11 122.99(18) . . . . ?
C10 C6 C7 C8 0.7(2) . . . . ?
C19 C6 C7 C8 174.85(16) . . . . ?
Fe1 C6 C7 C8 -59.00(13) . . . . ?
C10 C6 C7 Fe1 59.66(13) . . . . ?
C19 C6 C7 Fe1 -126.15(17) . . . . ?
C11 C7 C8 C9 177.98(17) . . . . ?
C6 C7 C8 C9 -0.1(2) . . . . ?
Fe1 C7 C8 C9 -59.34(14) . . . . ?
C11 C7 C8 Fe1 -122.68(18) . . . . ?
C6 C7 C8 Fe1 59.26(12) . . . . ?
C7 C8 C9 C10 -0.5(2) . . . . ?
Fe1 C8 C9 C10 -59.85(15) . . . . ?
C7 C8 C9 Fe1 59.32(13) . . . . ?
C8 C9 C10 C6 0.9(2) . . . . ?
Fe1 C9 C10 C6 -58.68(14) . . . . ?
C8 C9 C10 Fe1 59.63(15) . . . . ?
C7 C6 C10 C9 -1.0(2) . . . . ?
C19 C6 C10 C9 -174.89(17) . . . . ?
Fe1 C6 C10 C9 58.32(14) . . . . ?
C7 C6 C10 Fe1 -59.31(12) . . . . ?
C19 C6 C10 Fe1 126.79(18) . . . . ?
C18 C14 C15 C16 -0.5(3) . . . . ?
Fe2 C14 C15 C16 60.1(2) . . . . ?
C18 C14 C15 Fe2 -60.7(2) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
Fe2 C15 C16 C17 60.1(2) . . . . ?
C14 C15 C16 Fe2 -59.86(19) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
Fe2 C16 C17 C18 59.9(2) . . . . ?
C15 C16 C17 Fe2 -59.8(2) . . . . ?
C15 C14 C18 C17 0.6(3) . . . . ?
Fe2 C14 C18 C17 -59.6(2) . . . . ?
C15 C14 C18 Fe2 60.2(2) . . . . ?
C16 C17 C18 C14 -0.5(4) . . . . ?
Fe2 C17 C18 C14 59.4(2) . . . . ?
C16 C17 C18 Fe2 -59.9(2) . . . . ?
C10 C6 C19 C23 -129.3(2) . . . . ?
C7 C6 C19 C23 57.8(3) . . . . ?
Fe1 C6 C19 C23 -33.6(3) . . . . ?
C10 C6 C19 C20 58.1(3) . . . . ?
C7 C6 C19 C20 -114.8(2) . . . . ?
Fe1 C6 C19 C20 153.81(15) . . . . ?
C10 C6 C19 Fe2 -33.6(3) . . . . ?
C7 C6 C19 Fe2 153.44(14) . . . . ?
Fe1 C6 C19 Fe2 62.1(2) . . . . ?
C23 C19 C20 C24 -176.09(18) . . . . ?
C6 C19 C20 C24 -2.2(3) . . . . ?
Fe2 C19 C20 C24 124.6(2) . . . . ?
C23 C19 C20 C21 0.3(2) . . . . ?
C6 C19 C20 C21 174.20(17) . . . . ?
Fe2 C19 C20 C21 -59.04(14) . . . . ?
C23 C19 C20 Fe2 59.36(13) . . . . ?
C6 C19 C20 Fe2 -126.75(18) . . . . ?
C24 C20 C21 C22 176.16(19) . . . . ?
C19 C20 C21 C22 -0.3(2) . . . . ?
Fe2 C20 C21 C22 -59.95(15) . . . . ?
C24 C20 C21 Fe2 -123.9(2) . . . . ?
C19 C20 C21 Fe2 59.64(13) . . . . ?
C20 C21 C22 C23 0.2(2) . . . . ?
Fe2 C21 C22 C23 -59.50(16) . . . . ?
C20 C21 C22 Fe2 59.69(15) . . . . ?
C20 C19 C23 C22 -0.2(2) . . . . ?
C6 C19 C23 C22 -173.86(18) . . . . ?
Fe2 C19 C23 C22 58.64(15) . . . . ?
C20 C19 C23 Fe2 -58.84(12) . . . . ?
C6 C19 C23 Fe2 127.50(19) . . . . ?
C21 C22 C23 C19 0.0(2) . . . . ?
Fe2 C22 C23 C19 -59.04(15) . . . . ?
C21 C22 C23 Fe2 59.05(16) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_exp_142_autored
_database_code_depnum_ccdc_archive 'CCDC 2539759'
loop_
_audit_author_name
_audit_author_address
'takahiro sawano'
;Shimane University
Japan
;
_audit_update_record             
;
2026-03-23 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_audit_creation_date             2026-03-08
_audit_creation_method           
;
Olex2 1.5-ac7-018
(compiled 2025.08.06 svn.rb7424aed for Rigaku Oxford Diffraction, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H26 Fe2)'
_chemical_formula_sum            'C72 H52 Fe4'
_chemical_formula_weight         1140.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H26Fe2
_chemical_oxdiff_usercomment     acetone
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'
Fe Fe -1.1336 3.1974 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3172(2)
_cell_length_b                   13.1072(3)
_cell_length_c                   17.4271(3)
_cell_angle_alpha                87.741(2)
_cell_angle_beta                 70.757(2)
_cell_angle_gamma                73.585(2)
_cell_volume                     2543.55(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19611
_cell_measurement_temperature    99.97(11)
_cell_measurement_theta_max      79.2790
_cell_measurement_theta_min      3.9530
_shelx_estimated_absorpt_T_max   0.523
_shelx_estimated_absorpt_T_min   0.213
_exptl_absorpt_coefficient_mu    9.318
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.128a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -1 -1 0.0456
2 8 0 0.0095
-2 -9 -1 0.0686
8 0 2 0.0552
2 0 11 0.0971
-2 0 -11 0.1312
-2 2 -11 0.1138

_exptl_crystal_preparation       recrystalization
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.7082 -1.2317 -1.2292 0.9824 0.1840 -0.0326
1.8713 8.4914 -0.1425 0.0801 -0.9967 0.0092
-1.9986 -8.5005 -0.5867 -0.0803 0.9940 -0.0738
7.6313 0.3643 1.7714 -0.9938 -0.0796 0.0782
1.9937 -0.0803 11.2687 -0.0099 0.0673 0.9977
-2.0522 -0.1729 -11.2792 0.0075 -0.0377 -0.9993
-1.7780 1.6955 -10.9800 0.0519 -0.2540 -0.9658

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34367
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.554
_diffrn_reflns_theta_min         2.690
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00 103.00   0.50    0.62    --  113.25-125.00 -60.00  106
  2  ω     44.00 110.00   0.50    0.62    --  113.25-125.00 -30.00  132
  3  ω     42.00  67.00   0.50    0.62    --  113.25-125.00   0.00   50
  4  ω     69.00 109.00   0.50    0.62    --  113.25-125.00  60.00   80
  5  ω     81.00 106.00   0.50    0.62    --  113.25 -99.00  90.00   50
  6  ω     42.00  77.00   0.50    0.62    --  113.25 -99.00  90.00   70
  7  ω     42.00  95.00   0.50    0.62    --  113.25 -99.00 150.00  106
  8  ω     58.00 106.00   0.50    0.62    --  113.25 -99.00  60.00   96
  9  ω     86.00 111.00   0.50    0.62    --  113.25-125.00   0.00   50
 10  ω     42.00 106.00   0.50    0.62    --  113.25 -99.00 -30.00  128
 11  ω     48.00  73.00   0.50    0.62    --  113.25 -99.00-150.00   50
 12  ω     43.00 106.00   0.50    0.62    --  113.25 -99.00-180.00  126
 13  ω     80.00 106.00   0.50    0.62    --  113.25 -99.00-150.00   52
 14  ω     35.00  89.00   0.50    0.16    --   48.61-125.00 -30.00  108
 15  ω    -21.00   4.00   0.50    0.16    --   48.61 -20.00 111.00   50
 16  ω     44.00  79.00   0.50    0.62    --  113.25 -77.00  90.00   70
 17  ω    119.00 145.00   0.50    0.62    --  113.25  38.00-150.00   52
 18  ω     91.00 138.00   0.50    0.62    --  113.25  77.00 -90.00   94
 19  ω    143.00 173.00   0.50    0.62    --  113.25  77.00 -90.00   60
 20  ω    149.00 175.00   0.50    0.62    --  113.25  38.00-150.00   52
 21  ω     61.00 106.00   0.50    0.16    --   48.61  20.00 -81.00   90
 22  ω     91.00 178.00   0.50    0.62    --  113.25  77.00   0.00  174
 23  ω    105.00 177.00   0.50    0.62    --  113.25  57.00 -30.00  144
 24  ω    109.00 149.00   0.50    0.62    --  113.25  20.00 -81.00   80
 25  ω    -59.00  18.00   0.50    0.16    --  -48.61  57.00-180.00  154
 26  ω    -21.00  27.00   0.50    0.16    --  -48.61  19.00 120.00   96
 27  ω    -22.00  21.00   0.50    0.16    --  -48.61  19.00  60.00   86
 28  ω    -23.00   9.00   0.50    0.16    --  -48.61  20.00 -81.00   64
 29  ω    -90.00 -64.00   0.50    0.62    --  -91.75  77.00 -90.00   52
 30  ω    -64.00 -38.00   0.50    0.62    --  -91.75  57.00-120.00   52
 31  ω    -66.00 -21.00   0.50    0.62    --  -91.75  57.00 -90.00   90
 32  ω    -62.00 -35.00   0.50    0.62    --  -91.75  57.00   0.00   54
 33  ω    -54.00 -19.00   0.50    0.62    --  -91.75  57.00  30.00   70
 34  ω    -65.00 -24.00   0.50    0.62    --  -91.75  57.00  90.00   82
 35  ω    -69.00 -43.00   0.50    0.62    --  -91.75 125.00   0.00   52
 36  ω    -83.00 -37.00   0.50    0.62    --  -91.75 125.00 -30.00   92
 37  ω    -90.00 -36.00   0.50    0.16    --  -48.61 -20.00 111.00  108
 38  ω   -122.00 -97.00   0.50    0.16    --  -48.61 -20.00 111.00   50
 39  ω   -157.00 -84.00   0.50    0.62    --  -91.75 -20.00 111.00  146
 40  ω   -159.00 -79.00   0.50    0.62    --  -91.75 -19.00  60.00  160
 41  ω   -160.00 -69.00   0.50    0.62    --  -91.75 -77.00-180.00  182
 42  ω   -120.00 -80.00   0.50    0.16    --  -48.61-125.00-150.00   80
 43  ω   -120.00 -95.00   0.50    0.16    --  -48.61-125.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1376562000
_diffrn_orient_matrix_UB_12      0.0401744000
_diffrn_orient_matrix_UB_13      0.0237668000
_diffrn_orient_matrix_UB_21      -0.0063539000
_diffrn_orient_matrix_UB_22      -0.1158762000
_diffrn_orient_matrix_UB_23      0.0062731000
_diffrn_orient_matrix_UB_31      -0.0110087000
_diffrn_orient_matrix_UB_32      0.0050278000
_diffrn_orient_matrix_UB_33      0.0905189000
_diffrn_oxdiff_digest_hkl        
;
43932f1d6fb5723e87a3adafb3d487f9f0b58f
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name exp_142.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9924
_reflns_number_total             10526
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.128a 64-bit (release 04-11-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+1.7740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0711
_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:
 C005(H005), C008(H008), C00E(H00E), C00I(H00I), C00M(H00M), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00X(H00X), C010(H010), C011(H011), C012(H012), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01I(H01I),
 C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U),
 C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C023(H023), C024(H024)
;
_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
Fe01 Fe 0.61617(2) 0.96752(2) 0.33251(2) 0.01290(6) Uani 1 1 d . . . . .
Fe02 Fe 0.36993(2) 0.51575(2) 0.36792(2) 0.01295(6) Uani 1 1 d . . . . .
Fe03 Fe 0.66397(2) 0.44511(2) 0.11876(2) 0.01338(6) Uani 1 1 d . . . . .
Fe04 Fe 0.38239(2) 1.03359(2) 0.16846(2) 0.01395(6) Uani 1 1 d . . . . .
C005 C 0.36374(15) 0.37531(12) 0.32355(10) 0.0145(3) Uani 1 1 d . . . . .
H005 H 0.313162 0.368377 0.294255 0.017 Uiso 1 1 calc R U . . .
C006 C 0.67469(15) 1.03935(13) 0.22597(10) 0.0153(3) Uani 1 1 d . . . . .
C007 C 0.83569(15) 0.44190(14) 0.35763(10) 0.0163(3) Uani 1 1 d . . . . .
C008 C 0.33372(15) 0.37694(13) 0.40952(10) 0.0171(3) Uani 1 1 d . . . . .
H008 H 0.260395 0.370510 0.447262 0.020 Uiso 1 1 calc R U . . .
C009 C 0.54836(15) 1.08937(12) 0.26622(10) 0.0143(3) Uani 1 1 d . . . . .
C00A C 0.39592(15) 0.47656(13) 0.14030(10) 0.0164(3) Uani 1 1 d . . . . .
C00B C 0.48243(14) 0.38579(12) 0.28806(10) 0.0136(3) Uani 1 1 d . . . . .
C00C C 0.52502(15) 0.39576(13) 0.35449(10) 0.0153(3) Uani 1 1 d . . . . .
C00D C 0.50967(15) 0.40421(13) 0.13406(10) 0.0145(3) Uani 1 1 d . . . . .
C00E C 0.60227(15) 0.35462(13) 0.06003(10) 0.0171(3) Uani 1 1 d . . . . .
H00E H 0.598155 0.363738 0.006606 0.021 Uiso 1 1 calc R U . . .
C00F C 0.85717(15) 0.87887(14) 0.00589(10) 0.0180(3) Uani 1 1 d . . . . .
C00G C 0.29927(16) 0.53720(14) 0.14672(10) 0.0180(3) Uani 1 1 d . . . . .
C00H C 0.18470(15) 0.61142(14) 0.15414(10) 0.0168(3) Uani 1 1 d . . . . .
C00I C 1.03755(16) 0.37762(15) 0.36338(11) 0.0210(4) Uani 1 1 d . . . . .
H00I H 1.107451 0.320466 0.358589 0.025 Uiso 1 1 calc R U . . .
C00J C 0.26733(15) 1.10905(13) 0.35019(10) 0.0174(3) Uani 1 1 d . . . . .
C00K C 0.45411(15) 1.11595(12) 0.22895(10) 0.0146(3) Uani 1 1 d . . . . .
C00L C 0.55244(14) 0.36947(12) 0.20121(10) 0.0137(3) Uani 1 1 d . . . . .
C00M C 0.43209(15) 0.38982(13) 0.42937(10) 0.0167(3) Uani 1 1 d . . . . .
H00M H 0.436021 0.393820 0.482659 0.020 Uiso 1 1 calc R U . . .
C00N C 0.14579(15) 1.05501(15) 0.49339(10) 0.0191(3) Uani 1 1 d . . . . .
C00O C 0.63792(15) 0.40995(13) 0.34920(10) 0.0168(3) Uani 1 1 d . . . . .
C00P C 0.63500(17) 0.87317(14) 0.42739(11) 0.0198(3) Uani 1 1 d . . . . .
H00P H 0.657584 0.889790 0.471443 0.024 Uiso 1 1 calc R U . . .
C00Q C 0.24480(16) 0.63955(13) 0.34184(11) 0.0195(3) Uani 1 1 d . . . . .
H00Q H 0.192220 0.634043 0.313750 0.023 Uiso 1 1 calc R U . . .
C00R C 0.51564(16) 0.89701(14) 0.42589(11) 0.0195(3) Uani 1 1 d . . . . .
H00R H 0.444707 0.932157 0.468724 0.023 Uiso 1 1 calc R U . . .
C00S C 0.94047(16) 0.35867(14) 0.34898(10) 0.0187(3) Uani 1 1 d . . . . .
H00S H 0.945005 0.288655 0.333110 0.022 Uiso 1 1 calc R U . . .
C00T C 0.70117(15) 0.28947(13) 0.08084(11) 0.0176(3) Uani 1 1 d . . . . .
H00T H 0.774587 0.247162 0.043757 0.021 Uiso 1 1 calc R U . . .
C00U C 0.53561(16) 1.12932(13) 0.34530(10) 0.0166(3) Uani 1 1 d . . . . .
H00U H 0.462066 1.165609 0.385536 0.020 Uiso 1 1 calc R U . . .
C00V C 0.67082(15) 0.29880(13) 0.16710(10) 0.0161(3) Uani 1 1 d . . . . .
H00V H 0.721135 0.263716 0.197104 0.019 Uiso 1 1 calc R U . . .
C00W C 0.32668(15) 1.13420(13) 0.26933(10) 0.0161(3) Uani 1 1 d . . . . .
C00X C 0.73743(16) 1.04953(14) 0.28053(11) 0.0180(3) Uani 1 1 d . . . . .
H00X H 0.821547 1.023454 0.269833 0.022 Uiso 1 1 calc R U . . .
C00Y C 0.21153(15) 1.08854(14) 0.41662(11) 0.0186(3) Uani 1 1 d . . . . .
C00Z C 0.78622(16) 0.94025(14) 0.08123(11) 0.0197(3) Uani 1 1 d . . . . .
C010 C 0.52127(16) 0.85888(13) 0.34888(11) 0.0191(3) Uani 1 1 d . . . . .
H010 H 0.454677 0.864558 0.331243 0.023 Uiso 1 1 calc R U . . .
C011 C 0.81597(16) 0.48904(15) 0.05791(11) 0.0213(4) Uani 1 1 d . . . . .
H011 H 0.888230 0.445046 0.020827 0.026 Uiso 1 1 calc R U . . .
C012 C 0.35565(16) 1.18968(13) 0.13818(11) 0.0187(3) Uani 1 1 d . . . . .
H012 H 0.341106 1.217879 0.090277 0.022 Uiso 1 1 calc R U . . .
C013 C 0.73115(15) 0.98667(14) 0.14660(10) 0.0178(3) Uani 1 1 d . . . . .
C014 C 0.65097(16) 1.10563(13) 0.35338(11) 0.0183(3) Uani 1 1 d . . . . .
H014 H 0.667669 1.124094 0.399599 0.022 Uiso 1 1 calc R U . . .
C015 C 0.32167(17) 0.64806(14) 0.44463(11) 0.0199(3) Uani 1 1 d . . . . .
H015 H 0.329664 0.649425 0.496937 0.024 Uiso 1 1 calc R U . . .
C016 C 0.36159(17) 0.94984(14) 0.07926(11) 0.0219(4) Uani 1 1 d . . . . .
H016 H 0.343515 0.977754 0.032334 0.026 Uiso 1 1 calc R U . . .
C017 C 0.08186(17) 0.57704(15) 0.17413(11) 0.0227(4) Uani 1 1 d . . . . .
H017 H 0.087159 0.504108 0.183183 0.027 Uiso 1 1 calc R U . . .
C018 C 0.78789(16) 0.50187(15) 0.14383(11) 0.0213(4) Uani 1 1 d . . . . .
H018 H 0.838325 0.467707 0.174003 0.026 Uiso 1 1 calc R U . . .
C019 C 0.83249(16) 0.54506(14) 0.37806(11) 0.0207(4) Uani 1 1 d . . . . .
H019 H 0.762953 0.602627 0.382856 0.025 Uiso 1 1 calc R U . . .
C01A C -0.02798(17) 0.64922(16) 0.18080(12) 0.0261(4) Uani 1 1 d . . . . .
H01A H -0.097575 0.625324 0.193798 0.031 Uiso 1 1 calc R U . . .
C01B C 0.47006(16) 1.14999(13) 0.14802(10) 0.0170(3) Uani 1 1 d . . . . .
H01B H 0.544913 1.146636 0.107398 0.020 Uiso 1 1 calc R U . . .
C01C C 0.22018(16) 0.63691(14) 0.42756(11) 0.0196(3) Uani 1 1 d . . . . .
H01C H 0.148477 0.629061 0.466553 0.023 Uiso 1 1 calc R U . . .
C01D C 0.36156(17) 0.65185(13) 0.30559(11) 0.0198(3) Uani 1 1 d . . . . .
H01D H 0.400814 0.656024 0.249113 0.024 Uiso 1 1 calc R U . . .
C01E C 0.62666(16) 0.60728(13) 0.11080(11) 0.0202(4) Uani 1 1 d . . . . .
H01E H 0.550934 0.655717 0.115000 0.024 Uiso 1 1 calc R U . . .
C01F C 0.67131(17) 0.57468(14) 0.17656(11) 0.0206(4) Uani 1 1 d . . . . .
H01F H 0.630401 0.597572 0.232299 0.025 Uiso 1 1 calc R U . . .
C01G C 0.17545(16) 0.71919(15) 0.14222(11) 0.0216(4) Uani 1 1 d . . . . .
H01G H 0.244874 0.743353 0.129172 0.026 Uiso 1 1 calc R U . . .
C01H C 0.73063(16) 0.42193(14) 0.35000(10) 0.0188(3) Uani 1 1 d . . . . .
C01I C 0.27647(17) 0.94410(14) 0.15656(11) 0.0219(4) Uani 1 1 d . . . . .
H01I H 0.191660 0.967783 0.170371 0.026 Uiso 1 1 calc R U . . .
C01J C 0.46588(17) 0.87362(13) 0.16497(11) 0.0206(4) Uani 1 1 d . . . . .
H01J H 0.529599 0.841959 0.185363 0.025 Uiso 1 1 calc R U . . .
C01K C 0.64413(16) 0.81073(13) 0.30282(11) 0.0187(3) Uani 1 1 d . . . . .
H01K H 0.673821 0.778216 0.249343 0.022 Uiso 1 1 calc R U . . .
C01L C 0.93922(17) 0.91878(15) -0.05485(11) 0.0231(4) Uani 1 1 d . . . . .
H01L H 0.945561 0.987978 -0.047280 0.028 Uiso 1 1 calc R U . . .
C01M C 0.40923(17) 0.65682(13) 0.36901(11) 0.0203(3) Uani 1 1 d . . . . .
H01M H 0.486187 0.664622 0.362145 0.024 Uiso 1 1 calc R U . . .
C01N C 0.93028(17) 0.56363(15) 0.39133(12) 0.0254(4) Uani 1 1 d . . . . .
H01N H 0.927559 0.633965 0.405020 0.030 Uiso 1 1 calc R U . . .
C01O C 0.71476(16) 0.82011(13) 0.35152(11) 0.0194(3) Uani 1 1 d . . . . .
H01O H 0.799741 0.795351 0.335989 0.023 Uiso 1 1 calc R U . . .
C01P C 0.84839(16) 0.77715(15) -0.00671(11) 0.0230(4) Uani 1 1 d . . . . .
H01P H 0.792944 0.749292 0.033898 0.028 Uiso 1 1 calc R U . . .
C01Q C -0.03702(17) 0.75575(16) 0.16866(11) 0.0243(4) Uani 1 1 d . . . . .
H01Q H -0.112613 0.804855 0.173437 0.029 Uiso 1 1 calc R U . . .
C01R C 0.47838(17) 0.90652(14) 0.08449(11) 0.0220(4) Uani 1 1 d . . . . .
H01R H 0.551952 0.900563 0.041702 0.026 Uiso 1 1 calc R U . . .
C01S C 0.06496(17) 0.79094(15) 0.14941(12) 0.0252(4) Uani 1 1 d . . . . .
H01S H 0.058863 0.864149 0.141196 0.030 Uiso 1 1 calc R U . . .
C01T C 0.34094(17) 0.89654(14) 0.20963(11) 0.0212(4) Uani 1 1 d . . . . .
H01T H 0.306691 0.882604 0.264958 0.025 Uiso 1 1 calc R U . . .
C01U C 0.71624(17) 0.55400(14) 0.03771(11) 0.0207(4) Uani 1 1 d . . . . .
H01U H 0.710366 0.560710 -0.015360 0.025 Uiso 1 1 calc R U . . .
C01V C 0.26699(15) 1.17988(13) 0.21231(11) 0.0180(3) Uani 1 1 d . . . . .
H01V H 0.182867 1.199972 0.222533 0.022 Uiso 1 1 calc R U . . .
C01W C 0.92052(18) 0.71696(16) -0.07838(12) 0.0270(4) Uani 1 1 d . . . . .
H01W H 0.914142 0.647994 -0.086728 0.032 Uiso 1 1 calc R U . . .
C01X C 1.01114(18) 0.85722(17) -0.12601(12) 0.0293(4) Uani 1 1 d . . . . .
H01X H 1.067136 0.884299 -0.166821 0.035 Uiso 1 1 calc R U . . .
C01Y C 1.03243(16) 0.48001(16) 0.38475(11) 0.0227(4) Uani 1 1 d . . . . .
H01Y H 1.098664 0.493056 0.394902 0.027 Uiso 1 1 calc R U . . .
C01Z C 1.00196(18) 0.75681(17) -0.13798(12) 0.0286(4) Uani 1 1 d . . . . .
H01Z H 1.051313 0.715162 -0.186930 0.034 Uiso 1 1 calc R U . . .
C020 C 0.16280(17) 0.94661(16) 0.50519(12) 0.0254(4) Uani 1 1 d . . . . .
H020 H 0.219272 0.895527 0.463470 0.030 Uiso 1 1 calc R U . . .
C021 C 0.06250(18) 1.12899(17) 0.55534(12) 0.0283(4) Uani 1 1 d . . . . .
H021 H 0.050042 1.203116 0.548050 0.034 Uiso 1 1 calc R U . . .
C022 C 0.0976(2) 0.91327(19) 0.57755(13) 0.0343(5) Uani 1 1 d . . . . .
H022 H 0.109823 0.839247 0.585270 0.041 Uiso 1 1 calc R U . . .
C023 C -0.00254(19) 1.0939(2) 0.62809(12) 0.0351(5) Uani 1 1 d . . . . .
H023 H -0.058903 1.144280 0.670368 0.042 Uiso 1 1 calc R U . . .
C024 C 0.01497(19) 0.9864(2) 0.63859(12) 0.0352(5) Uani 1 1 d . . . . .
H024 H -0.029866 0.962699 0.687872 0.042 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
Fe01 C006 2.0535(16) . ?
Fe01 C009 2.0783(16) . ?
Fe01 C00P 2.0608(17) . ?
Fe01 C00R 2.0582(17) . ?
Fe01 C00U 2.0577(16) . ?
Fe01 C00X 2.0361(17) . ?
Fe01 C010 2.0407(17) . ?
Fe01 C014 2.0460(16) . ?
Fe01 C01K 2.0435(16) . ?
Fe01 C01O 2.0509(17) . ?
Fe02 C005 2.0547(16) . ?
Fe02 C008 2.0436(17) . ?
Fe02 C00B 2.0833(16) . ?
Fe02 C00C 2.0527(17) . ?
Fe02 C00M 2.0358(17) . ?
Fe02 C00Q 2.0506(17) . ?
Fe02 C015 2.0553(17) . ?
Fe02 C01C 2.0531(17) . ?
Fe02 C01D 2.0470(17) . ?
Fe02 C01M 2.0416(17) . ?
Fe03 C00D 2.0496(16) . ?
Fe03 C00E 2.0370(17) . ?
Fe03 C00L 2.0715(16) . ?
Fe03 C00T 2.0460(16) . ?
Fe03 C00V 2.0548(16) . ?
Fe03 C011 2.0527(17) . ?
Fe03 C018 2.0448(17) . ?
Fe03 C01E 2.0531(17) . ?
Fe03 C01F 2.0467(17) . ?
Fe03 C01U 2.0512(17) . ?
Fe04 C00K 2.0735(16) . ?
Fe04 C00W 2.0435(16) . ?
Fe04 C012 2.0546(17) . ?
Fe04 C016 2.0600(17) . ?
Fe04 C01B 2.0628(17) . ?
Fe04 C01I 2.0453(17) . ?
Fe04 C01J 2.0512(17) . ?
Fe04 C01R 2.0621(18) . ?
Fe04 C01T 2.0438(18) . ?
Fe04 C01V 2.0348(17) . ?
C005 C008 1.419(2) . ?
C005 C00B 1.432(2) . ?
C006 C009 1.443(2) . ?
C006 C00X 1.439(2) . ?
C006 C013 1.429(2) . ?
C007 C00S 1.403(2) . ?
C007 C019 1.398(2) . ?
C007 C01H 1.438(2) . ?
C008 C00M 1.419(2) . ?
C009 C00K 1.463(2) . ?
C009 C00U 1.437(2) . ?
C00A C00D 1.425(2) . ?
C00A C00G 1.202(3) . ?
C00B C00C 1.443(2) . ?
C00B C00L 1.463(2) . ?
C00C C00M 1.441(2) . ?
C00C C00O 1.427(2) . ?
C00D C00E 1.437(2) . ?
C00D C00L 1.443(2) . ?
C00E C00T 1.423(2) . ?
C00F C00Z 1.437(2) . ?
C00F C01L 1.402(2) . ?
C00F C01P 1.399(3) . ?
C00G C00H 1.438(2) . ?
C00H C017 1.396(3) . ?
C00H C01G 1.397(3) . ?
C00I C00S 1.388(2) . ?
C00I C01Y 1.386(3) . ?
C00J C00W 1.432(2) . ?
C00J C00Y 1.200(3) . ?
C00K C00W 1.445(2) . ?
C00K C01B 1.430(2) . ?
C00L C00V 1.430(2) . ?
C00N C00Y 1.442(2) . ?
C00N C020 1.394(3) . ?
C00N C021 1.396(3) . ?
C00O C01H 1.200(2) . ?
C00P C00R 1.423(3) . ?
C00P C01O 1.424(3) . ?
C00Q C01C 1.424(2) . ?
C00Q C01D 1.420(3) . ?
C00R C010 1.424(2) . ?
C00T C00V 1.426(2) . ?
C00U C014 1.419(2) . ?
C00W C01V 1.439(2) . ?
C00X C014 1.424(2) . ?
C00Z C013 1.200(3) . ?
C010 C01K 1.426(2) . ?
C011 C018 1.427(3) . ?
C011 C01U 1.424(3) . ?
C012 C01B 1.423(2) . ?
C012 C01V 1.419(3) . ?
C015 C01C 1.423(3) . ?
C015 C01M 1.426(3) . ?
C016 C01I 1.423(3) . ?
C016 C01R 1.422(3) . ?
C017 C01A 1.386(3) . ?
C018 C01F 1.424(3) . ?
C019 C01N 1.385(3) . ?
C01A C01Q 1.382(3) . ?
C01D C01M 1.423(3) . ?
C01E C01F 1.429(3) . ?
C01E C01U 1.427(3) . ?
C01G C01S 1.388(3) . ?
C01I C01T 1.426(3) . ?
C01J C01R 1.423(3) . ?
C01J C01T 1.425(3) . ?
C01K C01O 1.431(2) . ?
C01L C01X 1.387(3) . ?
C01N C01Y 1.390(3) . ?
C01P C01W 1.386(3) . ?
C01Q C01S 1.393(3) . ?
C01W C01Z 1.387(3) . ?
C01X C01Z 1.382(3) . ?
C020 C022 1.383(3) . ?
C021 C023 1.397(3) . ?
C022 C024 1.379(3) . ?
C023 C024 1.378(4) . ?

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
C006 Fe01 C009 40.89(6) . . ?
C006 Fe01 C00P 155.63(7) . . ?
C006 Fe01 C00R 162.45(7) . . ?
C006 Fe01 C00U 68.50(7) . . ?
C00P Fe01 C009 161.66(7) . . ?
C00R Fe01 C009 125.68(7) . . ?
C00R Fe01 C00P 40.42(7) . . ?
C00U Fe01 C009 40.66(6) . . ?
C00U Fe01 C00P 124.39(7) . . ?
C00U Fe01 C00R 108.54(7) . . ?
C00X Fe01 C006 41.21(7) . . ?
C00X Fe01 C009 69.08(7) . . ?
C00X Fe01 C00P 119.61(7) . . ?
C00X Fe01 C00R 155.41(7) . . ?
C00X Fe01 C00U 68.60(7) . . ?
C00X Fe01 C010 161.43(7) . . ?
C00X Fe01 C014 40.82(7) . . ?
C00X Fe01 C01K 123.47(7) . . ?
C00X Fe01 C01O 105.65(7) . . ?
C010 Fe01 C006 125.21(7) . . ?
C010 Fe01 C009 108.84(7) . . ?
C010 Fe01 C00P 68.30(7) . . ?
C010 Fe01 C00R 40.66(7) . . ?
C010 Fe01 C00U 122.65(7) . . ?
C010 Fe01 C014 157.07(7) . . ?
C010 Fe01 C01K 40.86(7) . . ?
C010 Fe01 C01O 68.67(7) . . ?
C014 Fe01 C006 68.70(7) . . ?
C014 Fe01 C009 68.53(6) . . ?
C014 Fe01 C00P 106.64(7) . . ?
C014 Fe01 C00R 121.07(7) . . ?
C014 Fe01 C00U 40.47(7) . . ?
C014 Fe01 C01O 122.93(7) . . ?
C01K Fe01 C006 107.41(7) . . ?
C01K Fe01 C009 122.14(7) . . ?
C01K Fe01 C00P 68.40(7) . . ?
C01K Fe01 C00R 68.48(7) . . ?
C01K Fe01 C00U 158.03(7) . . ?
C01K Fe01 C014 160.11(7) . . ?
C01K Fe01 C01O 40.91(7) . . ?
C01O Fe01 C006 120.54(7) . . ?
C01O Fe01 C009 156.99(7) . . ?
C01O Fe01 C00P 40.52(7) . . ?
C01O Fe01 C00R 68.30(7) . . ?
C01O Fe01 C00U 160.08(7) . . ?
C005 Fe02 C00B 40.47(6) . . ?
C005 Fe02 C015 158.92(7) . . ?
C008 Fe02 C005 40.52(7) . . ?
C008 Fe02 C00B 68.49(6) . . ?
C008 Fe02 C00C 68.78(7) . . ?
C008 Fe02 C00Q 122.14(7) . . ?
C008 Fe02 C015 121.88(7) . . ?
C008 Fe02 C01C 106.44(7) . . ?
C008 Fe02 C01D 158.62(7) . . ?
C00C Fe02 C005 68.37(6) . . ?
C00C Fe02 C00B 40.84(6) . . ?
C00C Fe02 C015 121.22(7) . . ?
C00C Fe02 C01C 156.66(7) . . ?
C00M Fe02 C005 68.40(7) . . ?
C00M Fe02 C008 40.70(7) . . ?
C00M Fe02 C00B 68.94(6) . . ?
C00M Fe02 C00C 41.28(7) . . ?
C00M Fe02 C00Q 156.76(7) . . ?
C00M Fe02 C015 105.52(7) . . ?
C00M Fe02 C01C 120.25(7) . . ?
C00M Fe02 C01D 160.05(7) . . ?
C00M Fe02 C01M 122.52(7) . . ?
C00Q Fe02 C005 108.89(7) . . ?
C00Q Fe02 C00B 124.98(7) . . ?
C00Q Fe02 C00C 161.12(7) . . ?
C00Q Fe02 C015 68.29(7) . . ?
C00Q Fe02 C01C 40.61(7) . . ?
C015 Fe02 C00B 158.17(7) . . ?
C01C Fe02 C005 123.70(7) . . ?
C01C Fe02 C00B 160.58(7) . . ?
C01C Fe02 C015 40.52(7) . . ?
C01D Fe02 C005 123.85(7) . . ?
C01D Fe02 C00B 109.10(7) . . ?
C01D Fe02 C00C 124.24(7) . . ?
C01D Fe02 C00Q 40.56(7) . . ?
C01D Fe02 C015 68.53(7) . . ?
C01D Fe02 C01C 68.39(7) . . ?
C01M Fe02 C005 159.46(7) . . ?
C01M Fe02 C008 158.57(7) . . ?
C01M Fe02 C00B 123.22(7) . . ?
C01M Fe02 C00C 107.33(7) . . ?
C01M Fe02 C00Q 68.29(7) . . ?
C01M Fe02 C015 40.75(7) . . ?
C01M Fe02 C01C 68.33(7) . . ?
C01M Fe02 C01D 40.74(7) . . ?
C00D Fe03 C00L 40.99(6) . . ?
C00D Fe03 C00V 68.39(7) . . ?
C00D Fe03 C011 157.44(7) . . ?
C00D Fe03 C01E 108.04(7) . . ?
C00D Fe03 C01U 122.25(7) . . ?
C00E Fe03 C00D 41.17(6) . . ?
C00E Fe03 C00L 69.19(6) . . ?
C00E Fe03 C00T 40.78(7) . . ?
C00E Fe03 C00V 68.56(7) . . ?
C00E Fe03 C011 120.33(7) . . ?
C00E Fe03 C018 157.05(7) . . ?
C00E Fe03 C01E 122.09(7) . . ?
C00E Fe03 C01F 159.59(7) . . ?
C00E Fe03 C01U 105.46(7) . . ?
C00T Fe03 C00D 68.76(7) . . ?
C00T Fe03 C00L 68.79(7) . . ?
C00T Fe03 C00V 40.69(7) . . ?
C00T Fe03 C011 105.44(7) . . ?
C00T Fe03 C01E 157.46(7) . . ?
C00T Fe03 C01F 159.16(7) . . ?
C00T Fe03 C01U 120.76(7) . . ?
C00V Fe03 C00L 40.56(6) . . ?
C011 Fe03 C00L 159.15(7) . . ?
C011 Fe03 C00V 122.25(7) . . ?
C011 Fe03 C01E 68.52(7) . . ?
C018 Fe03 C00D 160.67(7) . . ?
C018 Fe03 C00L 124.07(7) . . ?
C018 Fe03 C00T 121.91(7) . . ?
C018 Fe03 C00V 108.19(7) . . ?
C018 Fe03 C011 40.75(7) . . ?
C018 Fe03 C01E 68.53(7) . . ?
C018 Fe03 C01F 40.72(7) . . ?
C018 Fe03 C01U 68.40(7) . . ?
C01E Fe03 C00L 124.36(7) . . ?
C01E Fe03 C00V 160.73(7) . . ?
C01F Fe03 C00D 124.33(7) . . ?
C01F Fe03 C00L 109.30(7) . . ?
C01F Fe03 C00V 124.39(7) . . ?
C01F Fe03 C011 68.58(7) . . ?
C01F Fe03 C01E 40.80(7) . . ?
C01F Fe03 C01U 68.50(7) . . ?
C01U Fe03 C00L 159.62(7) . . ?
C01U Fe03 C00V 157.49(7) . . ?
C01U Fe03 C011 40.61(7) . . ?
C01U Fe03 C01E 40.69(7) . . ?
C00W Fe04 C00K 41.10(7) . . ?
C00W Fe04 C012 68.78(7) . . ?
C00W Fe04 C016 155.84(7) . . ?
C00W Fe04 C01B 68.50(7) . . ?
C00W Fe04 C01I 119.78(7) . . ?
C00W Fe04 C01J 123.72(7) . . ?
C00W Fe04 C01R 161.33(7) . . ?
C00W Fe04 C01T 105.90(7) . . ?
C012 Fe04 C00K 68.43(6) . . ?
C012 Fe04 C016 107.55(7) . . ?
C012 Fe04 C01B 40.42(7) . . ?
C012 Fe04 C01R 123.14(7) . . ?
C016 Fe04 C00K 161.71(7) . . ?
C016 Fe04 C01B 125.11(7) . . ?
C016 Fe04 C01R 40.35(7) . . ?
C01B Fe04 C00K 40.44(6) . . ?
C01I Fe04 C00K 156.85(7) . . ?
C01I Fe04 C012 122.35(7) . . ?
C01I Fe04 C016 40.56(7) . . ?
C01I Fe04 C01B 159.87(7) . . ?
C01I Fe04 C01J 68.49(7) . . ?
C01I Fe04 C01R 68.20(8) . . ?
C01J Fe04 C00K 108.92(7) . . ?
C01J Fe04 C012 159.21(8) . . ?
C01J Fe04 C016 68.12(7) . . ?
C01J Fe04 C01B 124.22(7) . . ?
C01J Fe04 C01R 40.47(7) . . ?
C01R Fe04 C00K 125.75(7) . . ?
C01R Fe04 C01B 110.16(7) . . ?
C01T Fe04 C00K 122.08(7) . . ?
C01T Fe04 C012 158.51(7) . . ?
C01T Fe04 C016 68.32(7) . . ?
C01T Fe04 C01B 158.85(7) . . ?
C01T Fe04 C01I 40.82(7) . . ?
C01T Fe04 C01J 40.74(7) . . ?
C01T Fe04 C01R 68.27(7) . . ?
C01V Fe04 C00K 69.09(7) . . ?
C01V Fe04 C00W 41.34(7) . . ?
C01V Fe04 C012 40.61(7) . . ?
C01V Fe04 C016 120.28(7) . . ?
C01V Fe04 C01B 68.35(7) . . ?
C01V Fe04 C01I 104.92(7) . . ?
C01V Fe04 C01J 159.50(7) . . ?
C01V Fe04 C01R 156.93(7) . . ?
C01V Fe04 C01T 121.78(7) . . ?
C008 C005 Fe02 69.32(9) . . ?
C008 C005 C00B 109.11(14) . . ?
C00B C005 Fe02 70.84(9) . . ?
C009 C006 Fe01 70.48(9) . . ?
C00X C006 Fe01 68.74(9) . . ?
C00X C006 C009 108.06(14) . . ?
C013 C006 Fe01 125.60(12) . . ?
C013 C006 C009 127.55(15) . . ?
C013 C006 C00X 124.38(15) . . ?
C00S C007 C01H 121.23(16) . . ?
C019 C007 C00S 118.78(15) . . ?
C019 C007 C01H 119.91(16) . . ?
C005 C008 Fe02 70.16(9) . . ?
C00M C008 Fe02 69.35(9) . . ?
C00M C008 C005 108.22(15) . . ?
C006 C009 Fe01 68.63(9) . . ?
C006 C009 C00K 126.90(15) . . ?
C00K C009 Fe01 137.27(12) . . ?
C00U C009 Fe01 68.90(9) . . ?
C00U C009 C006 106.88(14) . . ?
C00U C009 C00K 124.98(15) . . ?
C00G C00A C00D 179.03(19) . . ?
C005 C00B Fe02 68.69(9) . . ?
C005 C00B C00C 106.79(14) . . ?
C005 C00B C00L 125.11(14) . . ?
C00C C00B Fe02 68.44(9) . . ?
C00C C00B C00L 127.23(15) . . ?
C00L C00B Fe02 136.02(12) . . ?
C00B C00C Fe02 70.72(9) . . ?
C00M C00C Fe02 68.73(9) . . ?
C00M C00C C00B 107.87(14) . . ?
C00O C00C Fe02 125.63(12) . . ?
C00O C00C C00B 127.31(15) . . ?
C00O C00C C00M 124.82(15) . . ?
C00A C00D Fe03 125.66(12) . . ?
C00A C00D C00E 126.08(15) . . ?
C00A C00D C00L 125.72(15) . . ?
C00E C00D Fe03 68.94(9) . . ?
C00E C00D C00L 108.19(14) . . ?
C00L C00D Fe03 70.31(9) . . ?
C00D C00E Fe03 69.88(9) . . ?
C00T C00E Fe03 69.95(9) . . ?
C00T C00E C00D 107.95(15) . . ?
C01L C00F C00Z 120.29(17) . . ?
C01P C00F C00Z 120.53(16) . . ?
C01P C00F C01L 119.14(16) . . ?
C00A C00G C00H 178.88(18) . . ?
C017 C00H C00G 120.56(16) . . ?
C017 C00H C01G 119.45(16) . . ?
C01G C00H C00G 119.99(16) . . ?
C01Y C00I C00S 119.92(16) . . ?
C00Y C00J C00W 176.00(18) . . ?
C009 C00K Fe04 136.66(12) . . ?
C00W C00K Fe04 68.34(9) . . ?
C00W C00K C009 127.44(15) . . ?
C01B C00K Fe04 69.38(9) . . ?
C01B C00K C009 124.44(15) . . ?
C01B C00K C00W 107.01(14) . . ?
C00B C00L Fe03 135.59(11) . . ?
C00D C00L Fe03 68.69(9) . . ?
C00D C00L C00B 127.14(15) . . ?
C00V C00L Fe03 69.09(9) . . ?
C00V C00L C00B 125.16(15) . . ?
C00V C00L C00D 106.78(14) . . ?
C008 C00M Fe02 69.94(10) . . ?
C008 C00M C00C 108.00(14) . . ?
C00C C00M Fe02 69.99(9) . . ?
C020 C00N C00Y 119.45(16) . . ?
C020 C00N C021 119.20(17) . . ?
C021 C00N C00Y 121.32(17) . . ?
C01H C00O C00C 175.88(18) . . ?
C00R C00P Fe01 69.69(10) . . ?
C00R C00P C01O 108.26(15) . . ?
C01O C00P Fe01 69.37(10) . . ?
C01C C00Q Fe02 69.79(10) . . ?
C01D C00Q Fe02 69.58(10) . . ?
C01D C00Q C01C 108.20(16) . . ?
C00P C00R Fe01 69.89(10) . . ?
C00P C00R C010 107.95(16) . . ?
C010 C00R Fe01 69.01(10) . . ?
C00I C00S C007 120.62(16) . . ?
C00E C00T Fe03 69.27(9) . . ?
C00E C00T C00V 108.03(15) . . ?
C00V C00T Fe03 69.99(9) . . ?
C009 C00U Fe01 70.44(9) . . ?
C014 C00U Fe01 69.32(9) . . ?
C014 C00U C009 108.77(15) . . ?
C00L C00V Fe03 70.34(9) . . ?
C00T C00V Fe03 69.32(9) . . ?
C00T C00V C00L 109.05(15) . . ?
C00J C00W Fe04 124.18(12) . . ?
C00J C00W C00K 127.60(15) . . ?
C00J C00W C01V 124.63(15) . . ?
C00K C00W Fe04 70.56(9) . . ?
C01V C00W Fe04 69.01(9) . . ?
C01V C00W C00K 107.73(15) . . ?
C006 C00X Fe01 70.04(9) . . ?
C014 C00X Fe01 69.96(10) . . ?
C014 C00X C006 107.80(15) . . ?
C00J C00Y C00N 175.05(18) . . ?
C013 C00Z C00F 175.75(19) . . ?
C00R C010 Fe01 70.33(10) . . ?
C00R C010 C01K 108.16(16) . . ?
C01K C010 Fe01 69.68(10) . . ?
C018 C011 Fe03 69.33(10) . . ?
C01U C011 Fe03 69.64(10) . . ?
C01U C011 C018 107.73(16) . . ?
C01B C012 Fe04 70.10(10) . . ?
C01V C012 Fe04 68.94(10) . . ?
C01V C012 C01B 108.19(15) . . ?
C00Z C013 C006 175.22(18) . . ?
C00U C014 Fe01 70.21(9) . . ?
C00U C014 C00X 108.49(15) . . ?
C00X C014 Fe01 69.22(9) . . ?
C01C C015 Fe02 69.66(10) . . ?
C01C C015 C01M 107.63(15) . . ?
C01M C015 Fe02 69.11(10) . . ?
C01I C016 Fe04 69.16(10) . . ?
C01R C016 Fe04 69.91(10) . . ?
C01R C016 C01I 108.09(16) . . ?
C01A C017 C00H 120.04(17) . . ?
C011 C018 Fe03 69.92(10) . . ?
C01F C018 Fe03 69.71(10) . . ?
C01F C018 C011 108.25(16) . . ?
C01N C019 C007 120.26(17) . . ?
C01Q C01A C017 120.49(18) . . ?
C00K C01B Fe04 70.18(9) . . ?
C012 C01B Fe04 69.48(10) . . ?
C012 C01B C00K 108.94(15) . . ?
C00Q C01C Fe02 69.60(10) . . ?
C015 C01C Fe02 69.82(10) . . ?
C015 C01C C00Q 108.09(16) . . ?
C00Q C01D Fe02 69.86(10) . . ?
C00Q C01D C01M 107.77(15) . . ?
C01M C01D Fe02 69.43(10) . . ?
C01F C01E Fe03 69.36(10) . . ?
C01U C01E Fe03 69.59(10) . . ?
C01U C01E C01F 107.72(16) . . ?
C018 C01F Fe03 69.57(10) . . ?
C018 C01F C01E 107.97(16) . . ?
C01E C01F Fe03 69.84(10) . . ?
C01S C01G C00H 120.07(17) . . ?
C00O C01H C007 174.91(19) . . ?
C016 C01I Fe04 70.27(10) . . ?
C016 C01I C01T 107.95(16) . . ?
C01T C01I Fe04 69.54(10) . . ?
C01R C01J Fe04 70.17(10) . . ?
C01R C01J C01T 107.98(16) . . ?
C01T C01J Fe04 69.35(10) . . ?
C010 C01K Fe01 69.46(10) . . ?
C010 C01K C01O 107.79(15) . . ?
C01O C01K Fe01 69.82(9) . . ?
C01X C01L C00F 120.01(18) . . ?
C015 C01M Fe02 70.14(10) . . ?
C01D C01M Fe02 69.83(10) . . ?
C01D C01M C015 108.30(16) . . ?
C019 C01N C01Y 120.42(17) . . ?
C00P C01O Fe01 70.12(10) . . ?
C00P C01O C01K 107.83(16) . . ?
C01K C01O Fe01 69.27(9) . . ?
C01W C01P C00F 120.08(18) . . ?
C01A C01Q C01S 119.85(17) . . ?
C016 C01R Fe04 69.75(10) . . ?
C016 C01R C01J 108.09(16) . . ?
C01J C01R Fe04 69.35(10) . . ?
C01G C01S C01Q 120.09(18) . . ?
C01I C01T Fe04 69.64(10) . . ?
C01J C01T Fe04 69.91(10) . . ?
C01J C01T C01I 107.89(16) . . ?
C011 C01U Fe03 69.75(10) . . ?
C011 C01U C01E 108.33(16) . . ?
C01E C01U Fe03 69.73(10) . . ?
C00W C01V Fe04 69.66(9) . . ?
C012 C01V Fe04 70.45(10) . . ?
C012 C01V C00W 108.13(15) . . ?
C01P C01W C01Z 120.41(19) . . ?
C01Z C01X C01L 120.50(19) . . ?
C00I C01Y C01N 119.95(16) . . ?
C01X C01Z C01W 119.86(18) . . ?
C022 C020 C00N 120.11(19) . . ?
C00N C021 C023 120.0(2) . . ?
C024 C022 C020 120.7(2) . . ?
C024 C023 C021 120.1(2) . . ?
C023 C024 C022 119.99(19) . . ?

_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 1.316
_oxdiff_exptl_absorpt_empirical_full_min 0.769
####################################################################### 
# 
# 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_exp_140_autored
_database_code_depnum_ccdc_archive 'CCDC 2539761'
loop_
_audit_author_name
_audit_author_address
'takahiro sawano'
;Shimane University
Japan
;
_audit_update_record             
;
2026-03-23 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_audit_creation_date             2026-03-08
_audit_creation_method           
;
Olex2 1.5-ac7-018
(compiled 2025.08.06 svn.rb7424aed for Rigaku Oxford Diffraction, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 Fe2'
_chemical_formula_sum            'C24 H18 Fe2'
_chemical_formula_weight         418.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H18Fe2
_chemical_oxdiff_usercomment     CHCl3
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'
Fe Fe -1.1336 3.1974 '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                   18.1049(5)
_cell_length_b                   7.4356(2)
_cell_length_c                   13.5342(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.310(3)
_cell_angle_gamma                90
_cell_volume                     1748.66(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6078
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.8490
_cell_measurement_theta_min      5.0600
_shelx_estimated_absorpt_T_max   0.618
_shelx_estimated_absorpt_T_min   0.225
_exptl_absorpt_coefficient_mu    13.306
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.128a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             856
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 4 5 0.0853
-2 -3 7 0.0288
11 -1 -2 0.0494
-10 0 6 0.0060
-6 -4 1 0.0363
-8 3 -2 0.0111
6 2 -8 0.0152
7 3 4 0.0867

_exptl_crystal_preparation       recrystalization
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.7470 3.8223 5.3297 -0.0443 -0.2048 -0.9778
-2.2457 -2.6532 7.3265 -0.2300 -0.9629 0.1413
11.2180 -1.3578 -1.5041 -0.8940 0.2149 0.3933
-10.2922 -0.2399 6.2097 0.5414 -0.7825 -0.3076
-5.8034 -4.2006 1.3080 0.4100 -0.5998 0.6871
-7.6324 2.9876 -2.1252 0.7950 0.3335 -0.5067
5.9606 2.0357 -7.5871 -0.0801 0.9967 0.0092
6.9727 2.5891 3.5960 -0.7949 0.0166 -0.6065

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12122
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.139
_diffrn_reflns_theta_min         5.091
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00 -74.00   0.50    0.56    --  -48.61-125.00 -60.00   72
  2  ω   -129.00 -84.00   0.50    2.22    --  -91.75 -34.00   7.00   90
  3  ω   -121.00 -38.00   0.50    0.56    --  -48.61 -34.00   7.00  166
  4  ω    -62.00 -32.00   0.50    2.22    --  -91.75  57.00  90.00   60
  5  ω    -53.00 -20.00   0.50    2.22    --  -91.75  77.00 120.00   66
  6  ω    -65.00 -31.00   0.50    2.22    --  -91.75  57.00 120.00   68
  7  ω   -113.00 -58.00   0.50    2.22    --  -91.75  77.00 120.00  110
  8  ω    -64.00 -31.00   0.50    2.22    --  -91.75  57.00 -30.00   66
  9  ω    -66.00 -27.00   0.50    2.22    --  -91.75  57.00 -60.00   78
 10  ω    -66.00 -40.00   0.50    2.22    --  -91.75  57.00 -90.00   52
 11  ω    -64.00 -29.00   0.50    2.22    --  -91.75  57.00-120.00   70
 12  ω    -64.00 -28.00   0.50    2.22    --  -91.75  57.00-180.00   72
 13  ω    -12.00  27.00   0.50    0.56    --  -48.61  19.00 -60.00   78
 14  ω    -33.00  13.00   0.50    0.56    --  -48.61  34.00 165.00   92
 15  ω    -60.00 -34.00   0.50    2.22    --  -91.75  57.00   0.00   52
 16  ω    -47.00 -21.00   0.50    2.22    --  -91.75 125.00-150.00   52
 17  ω    -44.00 -19.00   0.50    2.22    --  -91.75 125.00-180.00   50
 18  ω    -83.00 -53.00   0.50    2.22    --  -91.75 125.00-150.00   60
 19  ω     56.00  83.00   0.50    2.22    --  113.25 -99.00-180.00   54
 20  ω     -1.00  34.00   0.50    0.56    --   48.61 -34.00   7.00   70
 21  ω     64.00 102.00   0.50    2.22    --  113.25 -99.00 120.00   76
 22  ω     42.00 119.00   0.50    0.56    --   48.61  34.00 165.00  154
 23  ω    100.00 169.00   0.50    2.22    --  113.25  34.00 165.00  138
 24  ω    107.00 176.00   0.50    2.22    --  113.25 125.00 -30.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0866812000
_diffrn_orient_matrix_UB_12      0.0046087000
_diffrn_orient_matrix_UB_13      -0.0562982000
_diffrn_orient_matrix_UB_21      0.0174339000
_diffrn_orient_matrix_UB_22      0.0895439000
_diffrn_orient_matrix_UB_23      -0.0936513000
_diffrn_orient_matrix_UB_31      0.0062458000
_diffrn_orient_matrix_UB_32      -0.1866441000
_diffrn_orient_matrix_UB_33      -0.0463878000
_diffrn_oxdiff_digest_hkl        
;
439a0b0a8740c2b92e59fdbd70898009da481f
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name exp_140.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3125
_reflns_number_total             3426
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.128a 64-bit (release 04-11-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.063
_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)+(0.0342P)²+2.0747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0820
_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:
 C005(H005), C006(H006), C008(H008), C00A(H00A), C00B(H00B), C00D(H00D),
 C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P)
2.b :
 C00G(H00G), C00Q(H00Q)
;
_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
Fe01 Fe 0.61286(2) 0.67517(5) 0.41976(3) 0.01466(11) Uani 1 1 d . . . . .
Fe02 Fe 0.86134(2) 0.84049(5) 0.53362(3) 0.01537(11) Uani 1 1 d . . . . .
C003 C 0.79678(13) 0.6119(3) 0.48637(18) 0.0161(5) Uani 1 1 d . . . . .
C004 C 0.71848(13) 0.5609(3) 0.48624(18) 0.0156(5) Uani 1 1 d . . . . .
C005 C 0.68052(13) 0.5992(3) 0.56305(18) 0.0171(5) Uani 1 1 d . . . . .
H005 H 0.699835 0.674303 0.621378 0.021 Uiso 1 1 calc R U . . .
C006 C 0.90434(14) 0.6899(3) 0.43562(19) 0.0202(5) Uani 1 1 d . . . . .
H006 H 0.936063 0.731728 0.395211 0.024 Uiso 1 1 calc R U . . .
C007 C 0.66862(13) 0.4412(3) 0.41210(18) 0.0145(4) Uani 1 1 d . . . . .
C008 C 0.60086(13) 0.4088(3) 0.44532(18) 0.0162(5) Uani 1 1 d . . . . .
H008 H 0.558446 0.335265 0.411196 0.019 Uiso 1 1 calc R U . . .
C009 C 0.68384(13) 0.3690(3) 0.32145(18) 0.0169(5) Uani 1 1 d . . . . .
C00A C 0.60852(13) 0.5057(3) 0.53773(18) 0.0180(5) Uani 1 1 d . . . . .
H00A H 0.572085 0.508170 0.576353 0.022 Uiso 1 1 calc R U . . .
C00B C 0.82246(14) 0.6834(3) 0.40399(19) 0.0190(5) Uani 1 1 d . . . . .
H00B H 0.790329 0.720405 0.338907 0.023 Uiso 1 1 calc R U . . .
C00C C 0.86444(13) 0.4984(3) 0.66803(19) 0.0203(5) Uani 1 1 d . . . . .
C00D C 0.51612(14) 0.7445(3) 0.3053(2) 0.0223(5) Uani 1 1 d . . . . .
H00D H 0.474658 0.667087 0.272816 0.027 Uiso 1 1 calc R U . . .
C00E C 0.86445(13) 0.5732(3) 0.57074(19) 0.0171(5) Uani 1 1 d . . . . .
C00F C 0.93055(13) 0.6231(3) 0.53789(19) 0.0202(5) Uani 1 1 d . . . . .
H00F H 0.982736 0.613160 0.577685 0.024 Uiso 1 1 calc R U . . .
C00G C 0.69659(14) 0.3043(3) 0.2478(2) 0.0221(5) Uani 1 1 d . . . . .
H00G H 0.706784 0.252530 0.188770 0.026 Uiso 1 1 calc R U . . .
C00H C 0.82215(15) 1.0990(3) 0.5004(2) 0.0236(5) Uani 1 1 d . . . . .
H00H H 0.791414 1.141330 0.435661 0.028 Uiso 1 1 calc R U . . .
C00I C 0.58360(14) 0.7743(4) 0.2732(2) 0.0238(5) Uani 1 1 d . . . . .
H00I H 0.595184 0.719953 0.215812 0.029 Uiso 1 1 calc R U . . .
C00J C 0.90378(14) 1.0972(3) 0.5343(2) 0.0227(5) Uani 1 1 d . . . . .
H00J H 0.937262 1.138385 0.496167 0.027 Uiso 1 1 calc R U . . .
C00K C 0.85903(15) 0.9791(3) 0.6637(2) 0.0241(5) Uani 1 1 d . . . . .
H00K H 0.857145 0.927478 0.727173 0.029 Uiso 1 1 calc R U . . .
C00L C 0.79459(14) 1.0265(3) 0.5801(2) 0.0242(5) Uani 1 1 d . . . . .
H00L H 0.742053 1.011917 0.578052 0.029 Uiso 1 1 calc R U . . .
C00M C 0.52162(15) 0.8505(3) 0.3940(2) 0.0239(5) Uani 1 1 d . . . . .
H00M H 0.484412 0.856669 0.431379 0.029 Uiso 1 1 calc R U . . .
C00N C 0.92679(15) 1.0230(3) 0.6353(2) 0.0241(5) Uani 1 1 d . . . . .
H00N H 0.978236 1.005815 0.676413 0.029 Uiso 1 1 calc R U . . .
C00O C 0.63072(15) 0.9001(3) 0.3425(2) 0.0252(6) Uani 1 1 d . . . . .
H00O H 0.679031 0.945266 0.339100 0.030 Uiso 1 1 calc R U . . .
C00P C 0.59251(15) 0.9460(3) 0.4176(2) 0.0268(6) Uani 1 1 d . . . . .
H00P H 0.611073 1.026326 0.473660 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.86359(15) 0.4326(4) 0.7471(2) 0.0285(6) Uani 1 1 d . . . . .
H00Q H 0.862906 0.379634 0.810746 0.034 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
Fe01 C004 2.055(2) . ?
Fe01 C005 2.061(2) . ?
Fe01 C007 2.029(2) . ?
Fe01 C008 2.033(2) . ?
Fe01 C00A 2.053(2) . ?
Fe01 C00D 2.052(2) . ?
Fe01 C00I 2.041(3) . ?
Fe01 C00M 2.056(2) . ?
Fe01 C00O 2.046(2) . ?
Fe01 C00P 2.046(3) . ?
Fe02 C003 2.060(2) . ?
Fe02 C006 2.049(2) . ?
Fe02 C00B 2.060(2) . ?
Fe02 C00E 2.047(2) . ?
Fe02 C00F 2.036(2) . ?
Fe02 C00H 2.054(3) . ?
Fe02 C00J 2.057(3) . ?
Fe02 C00K 2.051(2) . ?
Fe02 C00L 2.048(2) . ?
Fe02 C00N 2.055(2) . ?
C003 C004 1.467(3) . ?
C003 C00B 1.426(3) . ?
C003 C00E 1.450(3) . ?
C004 C005 1.427(3) . ?
C004 C007 1.451(3) . ?
C005 C00A 1.431(3) . ?
C006 C00B 1.424(3) . ?
C006 C00F 1.421(4) . ?
C007 C008 1.441(3) . ?
C007 C009 1.435(3) . ?
C008 C00A 1.416(3) . ?
C009 C00G 1.187(4) . ?
C00C C00E 1.429(3) . ?
C00C C00Q 1.181(4) . ?
C00D C00I 1.424(4) . ?
C00D C00M 1.417(4) . ?
C00E C00F 1.437(3) . ?
C00H C00J 1.419(4) . ?
C00H C00L 1.416(4) . ?
C00I C00O 1.426(4) . ?
C00J C00N 1.424(4) . ?
C00K C00L 1.423(4) . ?
C00K C00N 1.423(4) . ?
C00M C00P 1.422(4) . ?
C00O C00P 1.422(4) . ?

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
C004 Fe01 C005 40.57(9) . . ?
C004 Fe01 C00M 160.24(10) . . ?
C007 Fe01 C004 41.62(9) . . ?
C007 Fe01 C005 68.90(9) . . ?
C007 Fe01 C008 41.55(9) . . ?
C007 Fe01 C00A 68.99(9) . . ?
C007 Fe01 C00D 120.56(10) . . ?
C007 Fe01 C00I 104.90(10) . . ?
C007 Fe01 C00M 157.35(10) . . ?
C007 Fe01 C00O 121.51(10) . . ?
C007 Fe01 C00P 159.00(10) . . ?
C008 Fe01 C004 69.72(9) . . ?
C008 Fe01 C005 68.67(9) . . ?
C008 Fe01 C00A 40.55(9) . . ?
C008 Fe01 C00D 105.30(10) . . ?
C008 Fe01 C00I 120.41(10) . . ?
C008 Fe01 C00M 121.83(10) . . ?
C008 Fe01 C00O 157.42(11) . . ?
C008 Fe01 C00P 159.08(11) . . ?
C00A Fe01 C004 68.88(9) . . ?
C00A Fe01 C005 40.73(9) . . ?
C00A Fe01 C00M 108.46(10) . . ?
C00D Fe01 C004 157.92(10) . . ?
C00D Fe01 C005 159.28(10) . . ?
C00D Fe01 C00A 122.05(10) . . ?
C00D Fe01 C00M 40.35(11) . . ?
C00I Fe01 C004 122.03(10) . . ?
C00I Fe01 C005 159.52(10) . . ?
C00I Fe01 C00A 157.09(10) . . ?
C00I Fe01 C00D 40.72(10) . . ?
C00I Fe01 C00M 68.26(11) . . ?
C00I Fe01 C00O 40.83(11) . . ?
C00I Fe01 C00P 68.54(11) . . ?
C00M Fe01 C005 124.77(10) . . ?
C00O Fe01 C004 107.49(10) . . ?
C00O Fe01 C005 124.59(10) . . ?
C00O Fe01 C00A 161.00(11) . . ?
C00O Fe01 C00D 68.44(10) . . ?
C00O Fe01 C00M 68.28(11) . . ?
C00P Fe01 C004 123.71(10) . . ?
C00P Fe01 C005 109.91(10) . . ?
C00P Fe01 C00A 124.71(11) . . ?
C00P Fe01 C00D 68.27(10) . . ?
C00P Fe01 C00M 40.58(10) . . ?
C00P Fe01 C00O 40.68(11) . . ?
C003 Fe02 C00B 40.49(9) . . ?
C006 Fe02 C003 68.52(9) . . ?
C006 Fe02 C00B 40.53(9) . . ?
C006 Fe02 C00H 122.70(11) . . ?
C006 Fe02 C00J 107.49(10) . . ?
C006 Fe02 C00K 158.97(10) . . ?
C006 Fe02 C00N 122.81(10) . . ?
C00E Fe02 C003 41.34(9) . . ?
C00E Fe02 C006 68.83(10) . . ?
C00E Fe02 C00B 68.75(10) . . ?
C00E Fe02 C00H 161.11(10) . . ?
C00E Fe02 C00J 156.29(10) . . ?
C00E Fe02 C00K 106.45(10) . . ?
C00E Fe02 C00L 123.93(10) . . ?
C00E Fe02 C00N 120.39(10) . . ?
C00F Fe02 C003 69.20(9) . . ?
C00F Fe02 C006 40.70(10) . . ?
C00F Fe02 C00B 68.55(10) . . ?
C00F Fe02 C00E 41.22(9) . . ?
C00F Fe02 C00H 157.06(11) . . ?
C00F Fe02 C00J 120.69(10) . . ?
C00F Fe02 C00K 122.37(11) . . ?
C00F Fe02 C00L 159.84(11) . . ?
C00F Fe02 C00N 105.71(10) . . ?
C00H Fe02 C003 124.96(10) . . ?
C00H Fe02 C00B 109.25(10) . . ?
C00H Fe02 C00J 40.39(10) . . ?
C00H Fe02 C00N 68.13(10) . . ?
C00J Fe02 C003 161.04(10) . . ?
C00J Fe02 C00B 124.60(10) . . ?
C00K Fe02 C003 122.31(10) . . ?
C00K Fe02 C00B 158.69(10) . . ?
C00K Fe02 C00H 68.20(10) . . ?
C00K Fe02 C00J 68.13(10) . . ?
C00K Fe02 C00N 40.55(10) . . ?
C00L Fe02 C003 108.67(10) . . ?
C00L Fe02 C006 158.73(11) . . ?
C00L Fe02 C00B 123.67(10) . . ?
C00L Fe02 C00H 40.38(11) . . ?
C00L Fe02 C00J 67.92(10) . . ?
C00L Fe02 C00K 40.62(11) . . ?
C00L Fe02 C00N 68.13(10) . . ?
C00N Fe02 C003 157.34(10) . . ?
C00N Fe02 C00B 159.97(10) . . ?
C00N Fe02 C00J 40.52(10) . . ?
C004 C003 Fe02 132.66(17) . . ?
C00B C003 Fe02 69.76(13) . . ?
C00B C003 C004 128.5(2) . . ?
C00B C003 C00E 107.5(2) . . ?
C00E C003 Fe02 68.85(13) . . ?
C00E C003 C004 123.5(2) . . ?
C003 C004 Fe01 132.36(17) . . ?
C005 C004 Fe01 69.94(13) . . ?
C005 C004 C003 127.6(2) . . ?
C005 C004 C007 107.0(2) . . ?
C007 C004 Fe01 68.23(12) . . ?
C007 C004 C003 125.0(2) . . ?
C004 C005 Fe01 69.49(13) . . ?
C004 C005 C00A 108.7(2) . . ?
C00A C005 Fe01 69.34(13) . . ?
C00B C006 Fe02 70.15(13) . . ?
C00F C006 Fe02 69.15(14) . . ?
C00F C006 C00B 108.4(2) . . ?
C004 C007 Fe01 70.16(12) . . ?
C008 C007 Fe01 69.38(13) . . ?
C008 C007 C004 107.8(2) . . ?
C009 C007 Fe01 125.61(16) . . ?
C009 C007 C004 126.1(2) . . ?
C009 C007 C008 126.1(2) . . ?
C007 C008 Fe01 69.07(13) . . ?
C00A C008 Fe01 70.49(13) . . ?
C00A C008 C007 108.0(2) . . ?
C00G C009 C007 178.0(3) . . ?
C005 C00A Fe01 69.93(13) . . ?
C008 C00A Fe01 68.97(13) . . ?
C008 C00A C005 108.4(2) . . ?
C003 C00B Fe02 69.75(13) . . ?
C006 C00B Fe02 69.32(14) . . ?
C006 C00B C003 108.6(2) . . ?
C00Q C00C C00E 178.3(3) . . ?
C00I C00D Fe01 69.25(14) . . ?
C00M C00D Fe01 69.97(14) . . ?
C00M C00D C00I 108.0(2) . . ?
C003 C00E Fe02 69.81(13) . . ?
C00C C00E Fe02 126.63(17) . . ?
C00C C00E C003 125.7(2) . . ?
C00C C00E C00F 126.9(2) . . ?
C00F C00E Fe02 68.98(14) . . ?
C00F C00E C003 107.3(2) . . ?
C006 C00F Fe02 70.15(14) . . ?
C006 C00F C00E 108.2(2) . . ?
C00E C00F Fe02 69.80(13) . . ?
C00J C00H Fe02 69.90(14) . . ?
C00L C00H Fe02 69.57(14) . . ?
C00L C00H C00J 107.9(2) . . ?
C00D C00I Fe01 70.03(14) . . ?
C00D C00I C00O 107.9(2) . . ?
C00O C00I Fe01 69.75(15) . . ?
C00H C00J Fe02 69.71(14) . . ?
C00H C00J C00N 108.1(2) . . ?
C00N C00J Fe02 69.67(14) . . ?
C00L C00K Fe02 69.58(14) . . ?
C00N C00K Fe02 69.88(14) . . ?
C00N C00K C00L 107.7(2) . . ?
C00H C00L Fe02 70.04(14) . . ?
C00H C00L C00K 108.3(2) . . ?
C00K C00L Fe02 69.79(14) . . ?
C00D C00M Fe01 69.68(13) . . ?
C00D C00M C00P 108.2(2) . . ?
C00P C00M Fe01 69.34(14) . . ?
C00J C00N Fe02 69.81(14) . . ?
C00K C00N Fe02 69.57(14) . . ?
C00K C00N C00J 107.9(2) . . ?
C00I C00O Fe01 69.42(14) . . ?
C00P C00O Fe01 69.65(14) . . ?
C00P C00O C00I 107.8(2) . . ?
C00M C00P Fe01 70.08(14) . . ?
C00O C00P Fe01 69.66(14) . . ?
C00O C00P C00M 108.0(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 1.859
_oxdiff_exptl_absorpt_empirical_full_min 0.689
####################################################################### 
# 
# 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_exp_141_autored
_database_code_depnum_ccdc_archive 'CCDC 2539758'
loop_
_audit_author_name
_audit_author_address
'takahiro sawano'
;Shimane University
Japan
;
_audit_update_record             
;
2026-03-23 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_audit_creation_date             2026-03-08
_audit_creation_method           
;
Olex2 1.5-ac7-018
(compiled 2025.08.06 svn.rb7424aed for Rigaku Oxford Diffraction, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 Fe2'
_chemical_formula_sum            'C36 H26 Fe2'
_chemical_formula_weight         570.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H26Fe2
_chemical_oxdiff_usercomment     DCM
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'
Fe Fe -1.1336 3.1974 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2414(2)
_cell_length_b                   12.4389(3)
_cell_length_c                   15.5403(4)
_cell_angle_alpha                72.804(2)
_cell_angle_beta                 86.667(2)
_cell_angle_gamma                76.572(2)
_cell_volume                     1300.58(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9086
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.4290
_cell_measurement_theta_min      4.1030
_shelx_estimated_absorpt_T_max   0.659
_shelx_estimated_absorpt_T_min   0.323
_exptl_absorpt_coefficient_mu    9.112
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.128a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             588
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -10 0.0399
0 2 10 0.0217
0 5 -5 0.0380
4 -2 0 0.0559
1 8 5 0.0332
4 4 -2 0.0448
0 -2 -10 0.0312
-4 2 -2 0.0767
-4 -1 6 0.0740
-1 -8 0 0.0277

_exptl_crystal_preparation       recrystalization
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.7146 -0.8730 -9.8047 0.0202 0.9074 -0.4197
-0.0098 2.1275 10.0671 0.0601 -0.7814 0.6212
0.0622 5.3675 -5.0632 0.6871 0.7265 0.0091
4.1918 -1.8282 -0.0293 0.1112 -0.5748 -0.8107
0.7816 7.8790 4.9365 0.8454 -0.1122 0.5222
4.1699 4.1697 -1.7587 0.8040 -0.1017 -0.5859
-0.0999 -2.1162 -10.0768 -0.0669 0.7954 -0.6024
-3.9912 1.8738 -2.0040 -0.0559 0.7350 0.6758
-3.5149 -0.6732 6.1678 -0.4443 -0.1806 0.8775
-0.5907 -7.5624 0.4480 -0.8896 -0.3716 -0.2657

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15564
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.321
_diffrn_reflns_theta_min         2.977
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     58.00 105.00   0.50    0.51    --  113.25 -99.00  30.00   94
  2  ω     42.00 105.00   0.50    0.51    --  113.25 -99.00   0.00  126
  3  ω     57.00 104.00   0.50    0.51    --  113.25 -99.00 -90.00   94
  4  ω     76.00 101.00   0.50    0.51    --  113.25-125.00-150.00   50
  5  ω     53.00 105.00   0.50    0.51    --  113.25 -99.00-180.00  104
  6  ω     55.00  80.00   0.50    0.51    --  113.25 -99.00-150.00   50
  7  ω     43.00  92.00   0.50    0.51    --  113.25 -99.00-120.00   98
  8  ω     42.00  68.00   0.50    0.51    --  113.25 -99.00 -60.00   52
  9  ω     74.00 105.00   0.50    0.51    --  113.25 -99.00 -30.00   62
 10  ω    -17.00  71.00   0.50    0.13    --   48.61 -82.00  18.00  176
 11  ω    -19.00  21.00   0.50    0.13    --   48.61 -19.00  90.00   80
 12  ω     58.00 106.00   0.50    0.51    --  113.25 -99.00 120.00   96
 13  ω     72.00 120.00   0.50    0.51    --  113.25 -82.00  18.00   96
 14  ω    101.00 170.00   0.50    0.51    --  113.25  19.00  60.00  138
 15  ω    102.00 178.00   0.50    0.51    --  113.25  82.00 139.00  152
 16  ω    101.00 169.00   0.50    0.51    --  113.25  38.00 -90.00  136
 17  ω    -65.00 -19.00   0.50    0.51    --  -91.75  57.00-120.00   92
 18  ω    -71.00 -19.00   0.50    0.51    --  -91.75  77.00 -30.00  104
 19  ω    -64.00 -39.00   0.50    0.51    --  -91.75  57.00 -30.00   50
 20  ω    -66.00 -26.00   0.50    0.51    --  -91.75  57.00-150.00   80
 21  ω    -21.00  25.00   0.50    0.13    --  -48.61  19.00  60.00   92
 22  ω    -65.00 -39.00   0.50    0.51    --  -91.75  57.00  60.00   52
 23  ω    -63.00 -20.00   0.50    0.51    --  -91.75  57.00  90.00   86
 24  ω    -49.00 -20.00   0.50    0.51    --  -91.75  57.00 150.00   58
 25  ω    -51.00 -19.00   0.50    0.51    --  -91.75  82.00 139.00   64
 26  ω    -80.00 -27.00   0.50    0.13    --  -48.61 125.00-180.00  106
 27  ω    -72.00  22.00   0.50    0.13    --  -48.61  82.00 139.00  188
 28  ω    -59.00 -20.00   0.50    0.51    --  -91.75 125.00 -90.00   78
 29  ω   -108.00 -79.00   0.50    0.51    --  -91.75 -19.00-180.00   58
 30  ω   -155.00-126.00   0.50    0.51    --  -91.75 -19.00-180.00   58
 31  ω   -139.00-113.00   0.50    0.51    --  -91.75 -57.00 -30.00   52
 32  ω   -106.00 -77.00   0.50    0.51    --  -91.75 -57.00  60.00   58
 33  ω   -164.00 -93.00   0.50    0.51    --  -91.75 -38.00  90.00  142
 34  ω   -163.00-130.00   0.50    0.51    --  -91.75 -57.00  60.00   66
 35  ω   -143.00-104.00   0.50    0.51    --  -91.75 -82.00  18.00   78
 36  ω   -106.00 -74.00   0.50    0.13    --  -48.61-125.00 120.00   64
 37  ω   -119.00 -73.00   0.50    0.13    --  -48.61-125.00-180.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0747225000
_diffrn_orient_matrix_UB_12      0.1107644000
_diffrn_orient_matrix_UB_13      -0.0173649000
_diffrn_orient_matrix_UB_21      -0.1147134000
_diffrn_orient_matrix_UB_22      0.0528317000
_diffrn_orient_matrix_UB_23      -0.0888924000
_diffrn_orient_matrix_UB_31      -0.1705981000
_diffrn_orient_matrix_UB_32      0.0514609000
_diffrn_orient_matrix_UB_33      0.0506619000
_diffrn_oxdiff_digest_hkl        
;
43f525be2d9470670e7eacaca2a49777126473
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name exp_141.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4876
_reflns_number_total             5256
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.128a 64-bit (release 04-11-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.079
_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)+(0.0279P)²+0.9021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0755
_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:
 C003(H003), C004(H004), C00A(H00A), C00C(H00C), C00D(H00D), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012)
;
_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
Fe01 Fe 0.62822(4) 0.93726(2) 0.19468(2) 0.01396(8) Uani 1 1 d . . . . .
Fe02 Fe 1.04800(4) 0.53255(2) 0.29545(2) 0.01578(8) Uani 1 1 d . . . . .
C003 C 0.9157(2) 0.87395(16) 0.20844(12) 0.0174(4) Uani 1 1 d . . . . .
H003 H 0.991300 0.864755 0.259184 0.021 Uiso 1 1 calc R U . . .
C004 C 0.7854(3) 0.57977(16) 0.23480(13) 0.0182(4) Uani 1 1 d . . . . .
H004 H 0.758836 0.579076 0.175840 0.022 Uiso 1 1 calc R U . . .
C005 C 0.8594(2) 0.63818(16) 0.35370(12) 0.0172(4) Uani 1 1 d . . . . .
C006 C 0.7240(2) 0.83989(16) 0.11001(12) 0.0157(3) Uani 1 1 d . . . . .
C007 C 0.8255(2) 0.67501(15) 0.25757(12) 0.0155(3) Uani 1 1 d . . . . .
C008 C 0.6013(3) 0.79140(15) 0.07108(12) 0.0164(4) Uani 1 1 d . . . . .
C009 C 0.8249(2) 0.78891(15) 0.19569(12) 0.0146(3) Uani 1 1 d . . . . .
C00A C 0.7563(3) 0.95431(16) 0.07196(12) 0.0183(4) Uani 1 1 d . . . . .
H00A H 0.707307 1.007054 0.016019 0.022 Uiso 1 1 calc R U . . .
C00B C 0.9568(3) 0.75224(17) 0.45535(13) 0.0214(4) Uani 1 1 d . . . . .
C00C C 0.3459(3) 0.93950(19) 0.20774(14) 0.0235(4) Uani 1 1 d . . . . .
H00C H 0.277170 0.905025 0.177255 0.028 Uiso 1 1 calc R U . . .
C00D C 0.8745(3) 0.97466(16) 0.13278(13) 0.0188(4) Uani 1 1 d . . . . .
H00D H 0.918408 1.043304 0.124455 0.023 Uiso 1 1 calc R U . . .
C00E C 1.0164(3) 0.80365(16) 0.51739(12) 0.0195(4) Uani 1 1 d . . . . .
C00F C 0.9104(3) 0.70304(16) 0.40698(12) 0.0188(4) Uani 1 1 d . . . . .
C00G C 0.8366(3) 0.52129(16) 0.38811(13) 0.0191(4) Uani 1 1 d . . . . .
H00G H 0.849523 0.475744 0.449356 0.023 Uiso 1 1 calc R U . . .
C00H C 0.7914(3) 0.48587(17) 0.31449(13) 0.0204(4) Uani 1 1 d . . . . .
H00H H 0.769168 0.412426 0.317849 0.025 Uiso 1 1 calc R U . . .
C00I C 0.5263(3) 0.96625(17) 0.31336(13) 0.0221(4) Uani 1 1 d . . . . .
H00I H 0.599090 0.953005 0.365935 0.027 Uiso 1 1 calc R U . . .
C00J C 0.4839(3) 1.07104(17) 0.24177(14) 0.0221(4) Uani 1 1 d . . . . .
H00J H 0.523562 1.139889 0.238126 0.027 Uiso 1 1 calc R U . . .
C00K C 0.4947(3) 0.75586(16) 0.03526(12) 0.0176(4) Uani 1 1 d . . . . .
C00L C 0.1749(3) 0.73290(17) 0.00930(13) 0.0209(4) Uani 1 1 d . . . . .
H00L H 0.124828 0.771313 0.052949 0.025 Uiso 1 1 calc R U . . .
C00M C 0.3687(3) 0.71567(16) -0.00974(12) 0.0184(4) Uani 1 1 d . . . . .
C00N C 1.2488(3) 0.49626(18) 0.20395(14) 0.0249(4) Uani 1 1 d . . . . .
H00N H 1.225957 0.506751 0.142104 0.030 Uiso 1 1 calc R U . . .
C00O C 0.0553(3) 0.69408(18) -0.03534(14) 0.0254(4) Uani 1 1 d . . . . .
H00O H -0.076142 0.705271 -0.021637 0.030 Uiso 1 1 calc R U . . .
C00P C 1.3149(3) 0.5292(2) 0.33547(15) 0.0269(4) Uani 1 1 d . . . . .
H00P H 1.344446 0.565766 0.376974 0.032 Uiso 1 1 calc R U . . .
C00Q C 1.2927(3) 0.57926(18) 0.24067(14) 0.0251(4) Uani 1 1 d . . . . .
H00Q H 1.305035 0.654828 0.207761 0.030 Uiso 1 1 calc R U . . .
C00R C 0.4407(3) 0.88478(18) 0.29250(13) 0.0228(4) Uani 1 1 d . . . . .
H00R H 0.445910 0.807742 0.328620 0.027 Uiso 1 1 calc R U . . .
C00S C 0.9404(3) 0.91122(19) 0.62598(15) 0.0272(4) Uani 1 1 d . . . . .
H00S H 0.848647 0.954746 0.656232 0.033 Uiso 1 1 calc R U . . .
C00T C 1.2095(3) 0.78659(17) 0.53630(14) 0.0242(4) Uani 1 1 d . . . . .
H00T H 1.302211 0.745000 0.505082 0.029 Uiso 1 1 calc R U . . .
C00U C 0.8822(3) 0.86778(18) 0.56237(14) 0.0240(4) Uani 1 1 d . . . . .
H00U H 0.750870 0.881539 0.549196 0.029 Uiso 1 1 calc R U . . .
C00V C 1.1312(3) 0.89160(19) 0.64573(15) 0.0272(4) Uani 1 1 d . . . . .
H00V H 1.170036 0.920222 0.690376 0.033 Uiso 1 1 calc R U . . .
C00W C 1.2854(3) 0.41521(18) 0.35748(14) 0.0270(4) Uani 1 1 d . . . . .
H00W H 1.291475 0.362350 0.416157 0.032 Uiso 1 1 calc R U . . .
C00X C 1.2661(3) 0.83011(18) 0.60037(15) 0.0264(4) Uani 1 1 d . . . . .
H00X H 1.397325 0.817868 0.613253 0.032 Uiso 1 1 calc R U . . .
C00Y C 0.3716(3) 1.05440(18) 0.17658(13) 0.0230(4) Uani 1 1 d . . . . .
H00Y H 0.322576 1.110300 0.121905 0.028 Uiso 1 1 calc R U . . .
C00Z C 1.2451(3) 0.39412(18) 0.27616(15) 0.0269(4) Uani 1 1 d . . . . .
H00Z H 1.220175 0.324660 0.270827 0.032 Uiso 1 1 calc R U . . .
C010 C 0.4384(3) 0.66046(19) -0.07480(15) 0.0269(4) Uani 1 1 d . . . . .
H010 H 0.569951 0.648274 -0.088294 0.032 Uiso 1 1 calc R U . . .
C011 C 0.3188(3) 0.6232(2) -0.11995(17) 0.0335(5) Uani 1 1 d . . . . .
H011 H 0.367913 0.586713 -0.164829 0.040 Uiso 1 1 calc R U . . .
C012 C 0.1268(3) 0.6390(2) -0.09986(16) 0.0302(5) Uani 1 1 d . . . . .
H012 H 0.044770 0.612269 -0.130174 0.036 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
Fe01 C003 2.0470(18) . ?
Fe01 C006 2.0311(17) . ?
Fe01 C009 2.0490(17) . ?
Fe01 C00A 2.0467(18) . ?
Fe01 C00C 2.0373(19) . ?
Fe01 C00D 2.0603(18) . ?
Fe01 C00I 2.0464(19) . ?
Fe01 C00J 2.0543(19) . ?
Fe01 C00R 2.0409(19) . ?
Fe01 C00Y 2.0533(19) . ?
Fe02 C004 2.0523(18) . ?
Fe02 C005 2.0338(17) . ?
Fe02 C007 2.0615(17) . ?
Fe02 C00G 2.0396(19) . ?
Fe02 C00H 2.0523(19) . ?
Fe02 C00N 2.0434(19) . ?
Fe02 C00P 2.052(2) . ?
Fe02 C00Q 2.053(2) . ?
Fe02 C00W 2.052(2) . ?
Fe02 C00Z 2.0508(19) . ?
C003 C009 1.433(2) . ?
C003 C00D 1.427(3) . ?
C004 C007 1.426(3) . ?
C004 C00H 1.424(3) . ?
C005 C007 1.445(3) . ?
C005 C00F 1.429(3) . ?
C005 C00G 1.438(3) . ?
C006 C008 1.431(3) . ?
C006 C009 1.452(2) . ?
C006 C00A 1.439(3) . ?
C007 C009 1.457(2) . ?
C008 C00K 1.206(3) . ?
C00A C00D 1.424(3) . ?
C00B C00E 1.438(3) . ?
C00B C00F 1.204(3) . ?
C00C C00R 1.424(3) . ?
C00C C00Y 1.420(3) . ?
C00E C00T 1.400(3) . ?
C00E C00U 1.400(3) . ?
C00G C00H 1.421(3) . ?
C00I C00J 1.424(3) . ?
C00I C00R 1.423(3) . ?
C00J C00Y 1.424(3) . ?
C00K C00M 1.437(3) . ?
C00L C00M 1.397(3) . ?
C00L C00O 1.388(3) . ?
C00M C010 1.392(3) . ?
C00N C00Q 1.419(3) . ?
C00N C00Z 1.430(3) . ?
C00O C012 1.387(3) . ?
C00P C00Q 1.422(3) . ?
C00P C00W 1.421(3) . ?
C00S C00U 1.384(3) . ?
C00S C00V 1.383(3) . ?
C00T C00X 1.386(3) . ?
C00V C00X 1.389(3) . ?
C00W C00Z 1.423(3) . ?
C010 C011 1.381(3) . ?
C011 C012 1.389(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
C003 Fe01 C009 40.95(7) . . ?
C003 Fe01 C00D 40.67(7) . . ?
C003 Fe01 C00J 123.54(8) . . ?
C003 Fe01 C00Y 159.28(8) . . ?
C006 Fe01 C003 69.10(7) . . ?
C006 Fe01 C009 41.68(7) . . ?
C006 Fe01 C00A 41.33(7) . . ?
C006 Fe01 C00C 104.82(8) . . ?
C006 Fe01 C00D 68.98(7) . . ?
C006 Fe01 C00I 155.41(8) . . ?
C006 Fe01 C00J 160.83(8) . . ?
C006 Fe01 C00R 118.84(8) . . ?
C006 Fe01 C00Y 122.84(8) . . ?
C009 Fe01 C00D 69.12(7) . . ?
C009 Fe01 C00J 157.23(8) . . ?
C009 Fe01 C00Y 158.93(8) . . ?
C00A Fe01 C003 68.62(7) . . ?
C00A Fe01 C009 69.68(7) . . ?
C00A Fe01 C00D 40.56(8) . . ?
C00A Fe01 C00J 125.51(8) . . ?
C00A Fe01 C00Y 108.08(8) . . ?
C00C Fe01 C003 159.01(8) . . ?
C00C Fe01 C009 121.32(8) . . ?
C00C Fe01 C00A 120.84(8) . . ?
C00C Fe01 C00D 157.68(8) . . ?
C00C Fe01 C00I 68.53(8) . . ?
C00C Fe01 C00J 68.40(8) . . ?
C00C Fe01 C00R 40.87(8) . . ?
C00C Fe01 C00Y 40.62(8) . . ?
C00I Fe01 C003 108.21(8) . . ?
C00I Fe01 C009 120.12(8) . . ?
C00I Fe01 C00A 162.32(8) . . ?
C00I Fe01 C00D 125.86(8) . . ?
C00I Fe01 C00J 40.64(8) . . ?
C00I Fe01 C00Y 68.36(8) . . ?
C00J Fe01 C00D 110.11(8) . . ?
C00R Fe01 C003 123.12(8) . . ?
C00R Fe01 C009 104.49(7) . . ?
C00R Fe01 C00A 155.75(8) . . ?
C00R Fe01 C00D 161.04(8) . . ?
C00R Fe01 C00I 40.75(8) . . ?
C00R Fe01 C00J 68.52(8) . . ?
C00R Fe01 C00Y 68.53(8) . . ?
C00Y Fe01 C00D 123.61(8) . . ?
C00Y Fe01 C00J 40.58(8) . . ?
C004 Fe02 C007 40.56(7) . . ?
C004 Fe02 C00P 164.53(8) . . ?
C004 Fe02 C00Q 127.32(8) . . ?
C005 Fe02 C004 68.72(7) . . ?
C005 Fe02 C007 41.31(7) . . ?
C005 Fe02 C00G 41.35(7) . . ?
C005 Fe02 C00H 68.98(8) . . ?
C005 Fe02 C00N 154.89(8) . . ?
C005 Fe02 C00P 107.35(8) . . ?
C005 Fe02 C00Q 119.96(8) . . ?
C005 Fe02 C00W 125.23(8) . . ?
C005 Fe02 C00Z 162.57(8) . . ?
C00G Fe02 C004 68.44(7) . . ?
C00G Fe02 C007 69.26(7) . . ?
C00G Fe02 C00H 40.64(8) . . ?
C00G Fe02 C00N 162.86(8) . . ?
C00G Fe02 C00P 119.20(8) . . ?
C00G Fe02 C00Q 154.45(9) . . ?
C00G Fe02 C00W 106.37(8) . . ?
C00G Fe02 C00Z 124.75(8) . . ?
C00H Fe02 C004 40.59(7) . . ?
C00H Fe02 C007 68.73(7) . . ?
C00H Fe02 C00P 153.52(8) . . ?
C00H Fe02 C00Q 164.12(8) . . ?
C00N Fe02 C004 108.58(8) . . ?
C00N Fe02 C007 120.24(8) . . ?
C00N Fe02 C00H 126.24(8) . . ?
C00N Fe02 C00P 68.22(9) . . ?
C00N Fe02 C00Q 40.55(9) . . ?
C00N Fe02 C00W 68.45(8) . . ?
C00N Fe02 C00Z 40.87(8) . . ?
C00P Fe02 C007 126.79(8) . . ?
C00P Fe02 C00Q 40.54(8) . . ?
C00Q Fe02 C007 108.46(8) . . ?
C00W Fe02 C004 153.93(8) . . ?
C00W Fe02 C007 163.71(8) . . ?
C00W Fe02 C00H 118.83(8) . . ?
C00W Fe02 C00P 40.52(9) . . ?
C00W Fe02 C00Q 68.32(8) . . ?
C00Z Fe02 C004 120.01(8) . . ?
C00Z Fe02 C007 154.65(8) . . ?
C00Z Fe02 C00H 107.02(8) . . ?
C00Z Fe02 C00P 68.22(9) . . ?
C00Z Fe02 C00Q 68.42(9) . . ?
C00Z Fe02 C00W 40.59(9) . . ?
C009 C003 Fe01 69.60(10) . . ?
C00D C003 Fe01 70.17(10) . . ?
C00D C003 C009 109.17(16) . . ?
C007 C004 Fe02 70.07(10) . . ?
C00H C004 Fe02 69.70(10) . . ?
C00H C004 C007 109.16(16) . . ?
C007 C005 Fe02 70.37(10) . . ?
C00F C005 Fe02 124.68(13) . . ?
C00F C005 C007 127.36(17) . . ?
C00F C005 C00G 124.75(17) . . ?
C00G C005 Fe02 69.54(10) . . ?
C00G C005 C007 107.88(16) . . ?
C008 C006 Fe01 122.41(12) . . ?
C008 C006 C009 127.42(16) . . ?
C008 C006 C00A 124.35(16) . . ?
C009 C006 Fe01 69.82(10) . . ?
C00A C006 Fe01 69.92(10) . . ?
C00A C006 C009 108.07(16) . . ?
C004 C007 Fe02 69.38(10) . . ?
C004 C007 C005 106.91(15) . . ?
C004 C007 C009 126.16(16) . . ?
C005 C007 Fe02 68.32(10) . . ?
C005 C007 C009 126.89(16) . . ?
C009 C007 Fe02 129.04(12) . . ?
C00K C008 C006 176.75(19) . . ?
C003 C009 Fe01 69.45(10) . . ?
C003 C009 C006 106.61(15) . . ?
C003 C009 C007 127.31(16) . . ?
C006 C009 Fe01 68.50(10) . . ?
C006 C009 C007 126.04(16) . . ?
C007 C009 Fe01 125.04(12) . . ?
C006 C00A Fe01 68.75(10) . . ?
C00D C00A Fe01 70.23(10) . . ?
C00D C00A C006 108.06(16) . . ?
C00F C00B C00E 176.2(2) . . ?
C00R C00C Fe01 69.70(11) . . ?
C00Y C00C Fe01 70.30(11) . . ?
C00Y C00C C00R 108.31(18) . . ?
C003 C00D Fe01 69.17(10) . . ?
C00A C00D Fe01 69.21(10) . . ?
C00A C00D C003 108.08(16) . . ?
C00T C00E C00B 120.41(17) . . ?
C00U C00E C00B 120.54(18) . . ?
C00U C00E C00T 119.00(18) . . ?
C00B C00F C005 176.5(2) . . ?
C005 C00G Fe02 69.11(10) . . ?
C00H C00G Fe02 70.16(11) . . ?
C00H C00G C005 108.05(16) . . ?
C004 C00H Fe02 69.71(10) . . ?
C00G C00H Fe02 69.20(11) . . ?
C00G C00H C004 107.99(17) . . ?
C00J C00I Fe01 69.98(11) . . ?
C00R C00I Fe01 69.42(10) . . ?
C00R C00I C00J 108.14(17) . . ?
C00I C00J Fe01 69.38(11) . . ?
C00I C00J C00Y 107.91(17) . . ?
C00Y C00J Fe01 69.67(11) . . ?
C008 C00K C00M 178.4(2) . . ?
C00O C00L C00M 120.23(18) . . ?
C00L C00M C00K 121.11(17) . . ?
C010 C00M C00K 120.01(17) . . ?
C010 C00M C00L 118.87(18) . . ?
C00Q C00N Fe02 70.07(11) . . ?
C00Q C00N C00Z 108.15(18) . . ?
C00Z C00N Fe02 69.84(11) . . ?
C012 C00O C00L 120.27(19) . . ?
C00Q C00P Fe02 69.73(11) . . ?
C00W C00P Fe02 69.72(12) . . ?
C00W C00P C00Q 108.28(19) . . ?
C00N C00Q Fe02 69.38(11) . . ?
C00N C00Q C00P 107.87(18) . . ?
C00P C00Q Fe02 69.72(11) . . ?
C00C C00R Fe01 69.43(11) . . ?
C00I C00R Fe01 69.83(11) . . ?
C00I C00R C00C 107.71(18) . . ?
C00V C00S C00U 120.36(19) . . ?
C00X C00T C00E 120.29(18) . . ?
C00S C00U C00E 120.21(19) . . ?
C00S C00V C00X 120.07(19) . . ?
C00P C00W Fe02 69.76(11) . . ?
C00P C00W C00Z 107.99(18) . . ?
C00Z C00W Fe02 69.67(11) . . ?
C00T C00X C00V 120.04(19) . . ?
C00C C00Y Fe01 69.09(11) . . ?
C00C C00Y C00J 107.92(18) . . ?
C00J C00Y Fe01 69.75(11) . . ?
C00N C00Z Fe02 69.28(11) . . ?
C00W C00Z Fe02 69.74(11) . . ?
C00W C00Z C00N 107.70(19) . . ?
C011 C010 C00M 120.81(19) . . ?
C010 C011 C012 120.1(2) . . ?
C00O C012 C011 119.7(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 1.348
_oxdiff_exptl_absorpt_empirical_full_min 0.826
####################################################################### 
# 
# 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_SawanoKayo197A
_database_code_depnum_ccdc_archive 'CCDC 2521928'
loop_
_audit_author_name
_audit_author_address
'Eri Ishikawa'
;Chubu University
Japan
;
_audit_update_record             
;
2026-01-12 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C33 H27 Fe2 N'
_chemical_formula_moiety         'C33 H27 Fe2 N'
_chemical_formula_weight         549.28
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.290(4)
_cell_length_b                   12.851(3)
_cell_length_c                   16.608(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2409.6(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23149
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.46
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136.00
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_T_max  0.885

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            23724
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_theta_max         27.460
_diffrn_reflns_theta_min         3.045
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5496
_reflns_number_gt                5364
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.998

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0191
_refine_ls_wR_factor_ref         0.0518
_refine_ls_wR_factor_gt          0.0516
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         5496
_refine_ls_number_parameters     434
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0369P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0013(4)
_refine_ls_abs_structure_details 
;
 Flack x determined using 2299 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(4)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.33031(2) 0.25338(2) 0.59184(2) 0.01679(7) Uani 1 1 d . . . . .
Fe2 Fe 0.35289(2) 0.15927(2) 0.89308(2) 0.02030(8) Uani 1 1 d . . . . .
N1 N 0.31035(16) 0.56245(12) 0.84550(9) 0.0210(3) Uani 1 1 d . . . . .
C2 C 0.34706(17) 0.38310(13) 0.81153(9) 0.0174(3) Uani 1 1 d . . . . .
C3 C 0.24587(16) 0.29970(13) 0.69518(10) 0.0172(3) Uani 1 1 d . . . . .
C4 C 0.27120(16) 0.39280(14) 0.74323(10) 0.0173(3) Uani 1 1 d . . . . .
C5 C 0.40987(16) 0.28450(14) 0.82601(11) 0.0188(3) Uani 1 1 d . . . . .
C6 C 0.16173(17) 0.27978(14) 0.63136(11) 0.0205(3) Uani 1 1 d . . . . .
C7 C 0.39146(16) 0.19582(13) 0.77418(11) 0.0176(3) Uani 1 1 d . . . . .
C8 C 0.24646(17) 0.57371(14) 0.77777(11) 0.0198(3) Uani 1 1 d . . . . .
C9 C 0.26490(19) 0.12748(14) 0.65356(11) 0.0219(4) Uani 1 1 d . . . . .
C10 C 0.50451(17) 0.23800(16) 0.55947(11) 0.0242(4) Uani 1 1 d . . . . .
C11 C 0.49759(16) 0.25354(16) 0.88436(11) 0.0241(4) Uani 1 1 d . . . . .
C12 C 0.46383(18) 0.11219(15) 0.80142(11) 0.0220(4) Uani 1 1 d . . . . .
C13 C 0.42889(19) 0.19887(17) 0.49782(11) 0.0258(4) Uani 1 1 d . . . . .
C14 C 0.30670(17) 0.20288(13) 0.70948(10) 0.0176(3) Uani 1 1 d . . . . .
C15 C 0.17390(18) 0.17433(14) 0.60690(11) 0.0230(4) Uani 1 1 d . . . . .
C16 C 0.22318(17) 0.49194(14) 0.72475(10) 0.0192(3) Uani 1 1 d . . . . .
C17 C 0.28567(19) 0.76353(16) 0.76497(12) 0.0249(4) Uani 1 1 d . . . . .
C18 C 0.4755(2) 0.34482(17) 0.57090(13) 0.0298(4) Uani 1 1 d . . . . .
C19 C 0.53027(18) 0.14865(17) 0.86854(12) 0.0264(4) Uani 1 1 d . . . . .
C20 C 0.35918(18) 0.47061(14) 0.86197(10) 0.0204(3) Uani 1 1 d . . . . .
C21 C 0.20402(18) 0.68217(14) 0.76252(11) 0.0208(4) Uani 1 1 d . . . . .
C22 C 0.1579(2) 0.51159(15) 0.64697(11) 0.0270(4) Uani 1 1 d . . . . .
C23 C 0.3834(2) 0.37069(17) 0.51557(15) 0.0354(5) Uani 1 1 d . . . . .
C24 C 0.3549(2) 0.28086(19) 0.47091(11) 0.0333(5) Uani 1 1 d . . . . .
C25 C 0.3191(3) 0.07875(19) 0.99744(14) 0.0390(5) Uani 1 1 d . . . . .
C26 C 0.2498(2) 0.86466(16) 0.74950(14) 0.0326(5) Uani 1 1 d . . . . .
C27 C 0.0502(2) 0.80671(17) 0.73060(15) 0.0333(5) Uani 1 1 d . . . . .
C28 C 0.1325(2) 0.88683(16) 0.73161(14) 0.0339(5) Uani 1 1 d . . . . .
C29 C 0.2588(2) 0.03249(19) 0.93258(15) 0.0400(6) Uani 1 1 d . . . . .
C30 C 0.0862(2) 0.70495(16) 0.74647(13) 0.0281(5) Uani 1 1 d . . . . .
C31 C 0.1820(2) 0.1082(3) 0.89910(17) 0.0478(6) Uani 1 1 d . . . . .
C32 C 0.4255(2) 0.46772(17) 0.94085(12) 0.0287(4) Uani 1 1 d . . . . .
C33 C 0.1961(3) 0.2018(2) 0.94437(18) 0.0504(7) Uani 1 1 d . . . . .
C34 C 0.2802(3) 0.18318(19) 1.00487(14) 0.0432(6) Uani 1 1 d . . . . .
H35 H 0.165(3) 0.274(3) 0.939(2) 0.062(9) Uiso 1 1 d . . . . .
H36 H 0.315(3) 0.226(3) 1.042(2) 0.066(10) Uiso 1 1 d . . . . .
H37 H 0.374(3) 0.047(3) 1.028(2) 0.059(10) Uiso 1 1 d . . . . .
H38 H 0.267(3) -0.043(2) 0.917(2) 0.050(8) Uiso 1 1 d . . . . .
H39 H 0.132(3) 0.097(3) 0.858(2) 0.062(10) Uiso 1 1 d . . . . .
H40 H 0.521(3) 0.4627(19) 0.9348(18) 0.037(7) Uiso 1 1 d . . . . .
H41 H 0.406(3) 0.412(2) 0.9711(18) 0.035(7) Uiso 1 1 d . . . . .
H42 H 0.406(3) 0.533(2) 0.9749(18) 0.044(8) Uiso 1 1 d . . . . .
H43 H 0.366(3) 0.749(2) 0.7790(15) 0.030(6) Uiso 1 1 d . . . . .
H44 H 0.309(3) 0.916(2) 0.7527(16) 0.037(7) Uiso 1 1 d . . . . .
H45 H 0.103(2) 0.954(2) 0.7203(17) 0.035(7) Uiso 1 1 d . . . . .
H46 H -0.032(3) 0.819(2) 0.7143(17) 0.035(7) Uiso 1 1 d . . . . .
H47 H 0.028(3) 0.652(2) 0.7507(16) 0.030(6) Uiso 1 1 d . . . . .
H48 H 0.158(3) 0.586(2) 0.6341(17) 0.038(7) Uiso 1 1 d . . . . .
H49 H 0.072(3) 0.4901(18) 0.6504(14) 0.025(6) Uiso 1 1 d . . . . .
H50 H 0.194(2) 0.472(2) 0.6035(17) 0.034(7) Uiso 1 1 d . . . . .
H51 H 0.106(2) 0.328(2) 0.6077(16) 0.032(6) Uiso 1 1 d . . . . .
H52 H 0.133(2) 0.1431(19) 0.5629(15) 0.030(6) Uiso 1 1 d . . . . .
H53 H 0.291(2) 0.060(2) 0.6490(15) 0.030(7) Uiso 1 1 d . . . . .
H54 H 0.468(3) 0.0467(19) 0.7810(16) 0.033(7) Uiso 1 1 d . . . . .
H55 H 0.582(2) 0.104(2) 0.8984(17) 0.035(7) Uiso 1 1 d . . . . .
H56 H 0.530(2) 0.297(2) 0.9268(17) 0.033(7) Uiso 1 1 d . . . . .
H57 H 0.345(4) 0.425(3) 0.511(2) 0.065(10) Uiso 1 1 d . . . . .
H58 H 0.293(3) 0.277(2) 0.4326(18) 0.044(8) Uiso 1 1 d . . . . .
H59 H 0.421(3) 0.124(2) 0.481(2) 0.050(9) Uiso 1 1 d . . . . .
H60 H 0.558(3) 0.193(2) 0.5885(18) 0.042(7) Uiso 1 1 d . . . . .
H61 H 0.507(3) 0.394(2) 0.6132(19) 0.045(8) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C13 2.0415(19) . ?
Fe1 C6 2.042(2) . ?
Fe1 C18 2.047(2) . ?
Fe1 C10 2.048(2) . ?
Fe1 C3 2.0515(18) . ?
Fe1 C15 2.053(2) . ?
Fe1 C9 2.0528(19) . ?
Fe1 C24 2.0581(19) . ?
Fe1 C23 2.058(2) . ?
Fe1 C14 2.0759(18) . ?
Fe2 C11 2.039(2) . ?
Fe2 C33 2.040(3) . ?
Fe2 C31 2.041(3) . ?
Fe2 C19 2.048(2) . ?
Fe2 C29 2.053(2) . ?
Fe2 C34 2.053(2) . ?
Fe2 C25 2.054(2) . ?
Fe2 C5 2.0601(18) . ?
Fe2 C12 2.062(2) . ?
Fe2 C7 2.0760(18) . ?
N1 C20 1.331(2) . ?
N1 C8 1.344(2) . ?
C2 C20 1.409(2) . ?
C2 C4 1.427(2) . ?
C2 C5 1.472(2) . ?
C3 C14 1.441(2) . ?
C3 C6 1.446(3) . ?
C3 C4 1.466(2) . ?
C4 C16 1.418(3) . ?
C5 C11 1.442(3) . ?
C5 C7 1.443(3) . ?
C6 C15 1.421(2) . ?
C6 H51 0.97(3) . ?
C7 C12 1.424(3) . ?
C7 C14 1.442(3) . ?
C8 C16 1.396(3) . ?
C8 C21 1.495(3) . ?
C9 C15 1.421(3) . ?
C9 C14 1.423(3) . ?
C9 H53 0.92(3) . ?
C10 C18 1.424(3) . ?
C10 C13 1.425(3) . ?
C10 H60 0.97(3) . ?
C11 C19 1.422(3) . ?
C11 H56 0.97(3) . ?
C12 C19 1.423(3) . ?
C12 H54 0.91(3) . ?
C13 C24 1.417(3) . ?
C13 H59 1.01(3) . ?
C15 H52 0.95(3) . ?
C16 C22 1.508(2) . ?
C17 C26 1.385(3) . ?
C17 C21 1.394(3) . ?
C17 H43 0.96(3) . ?
C18 C23 1.427(4) . ?
C18 H61 1.01(3) . ?
C19 H55 0.96(3) . ?
C20 C32 1.509(3) . ?
C21 C30 1.388(3) . ?
C22 H48 0.99(3) . ?
C22 H49 1.02(3) . ?
C22 H50 0.98(3) . ?
C23 C24 1.409(4) . ?
C23 H57 0.83(4) . ?
C24 H58 0.95(3) . ?
C25 C29 1.406(4) . ?
C25 C34 1.417(4) . ?
C25 H37 0.90(4) . ?
C26 C28 1.387(4) . ?
C26 H44 0.94(3) . ?
C27 C28 1.387(3) . ?
C27 C30 1.395(3) . ?
C27 H46 0.98(3) . ?
C28 H45 0.94(3) . ?
C29 C31 1.417(4) . ?
C29 H38 1.01(3) . ?
C30 H47 0.95(3) . ?
C31 C33 1.427(5) . ?
C31 H39 0.91(4) . ?
C32 H40 1.08(3) . ?
C32 H41 0.91(3) . ?
C32 H42 1.04(3) . ?
C33 C34 1.403(5) . ?
C33 H35 0.99(4) . ?
C34 H36 0.92(4) . ?

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
C13 Fe1 C6 144.20(8) . . ?
C13 Fe1 C18 68.30(9) . . ?
C6 Fe1 C18 134.91(8) . . ?
C13 Fe1 C10 40.78(8) . . ?
C6 Fe1 C10 174.53(8) . . ?
C18 Fe1 C10 40.69(8) . . ?
C13 Fe1 C3 173.12(8) . . ?
C6 Fe1 C3 41.38(7) . . ?
C18 Fe1 C3 110.36(8) . . ?
C10 Fe1 C3 133.93(7) . . ?
C13 Fe1 C15 113.10(8) . . ?
C6 Fe1 C15 40.62(7) . . ?
C18 Fe1 C15 173.70(9) . . ?
C10 Fe1 C15 144.12(8) . . ?
C3 Fe1 C15 69.01(7) . . ?
C13 Fe1 C9 107.92(8) . . ?
C6 Fe1 C9 68.59(8) . . ?
C18 Fe1 C9 145.64(9) . . ?
C10 Fe1 C9 113.61(8) . . ?
C3 Fe1 C9 69.13(7) . . ?
C15 Fe1 C9 40.49(8) . . ?
C13 Fe1 C24 40.44(8) . . ?
C6 Fe1 C24 114.26(8) . . ?
C18 Fe1 C24 68.14(9) . . ?
C10 Fe1 C24 68.34(8) . . ?
C3 Fe1 C24 146.03(8) . . ?
C15 Fe1 C24 108.66(9) . . ?
C9 Fe1 C24 132.15(9) . . ?
C13 Fe1 C23 67.77(9) . . ?
C6 Fe1 C23 110.35(9) . . ?
C18 Fe1 C23 40.68(10) . . ?
C10 Fe1 C23 68.24(9) . . ?
C3 Fe1 C23 115.97(8) . . ?
C15 Fe1 C23 133.48(10) . . ?
C9 Fe1 C23 171.64(10) . . ?
C24 Fe1 C23 40.04(10) . . ?
C13 Fe1 C14 133.04(8) . . ?
C6 Fe1 C14 68.27(7) . . ?
C18 Fe1 C14 116.25(8) . . ?
C10 Fe1 C14 109.89(8) . . ?
C3 Fe1 C14 40.86(7) . . ?
C15 Fe1 C14 67.67(7) . . ?
C9 Fe1 C14 40.31(7) . . ?
C24 Fe1 C14 171.66(8) . . ?
C23 Fe1 C14 147.74(9) . . ?
C11 Fe2 C33 124.48(11) . . ?
C11 Fe2 C31 162.22(11) . . ?
C33 Fe2 C31 40.95(14) . . ?
C11 Fe2 C19 40.71(8) . . ?
C33 Fe2 C19 161.77(12) . . ?
C31 Fe2 C19 155.91(11) . . ?
C11 Fe2 C29 155.37(10) . . ?
C33 Fe2 C29 68.27(11) . . ?
C31 Fe2 C29 40.50(12) . . ?
C19 Fe2 C29 121.12(10) . . ?
C11 Fe2 C34 107.19(10) . . ?
C33 Fe2 C34 40.11(13) . . ?
C31 Fe2 C34 68.03(12) . . ?
C19 Fe2 C34 125.50(11) . . ?
C29 Fe2 C34 67.84(10) . . ?
C11 Fe2 C25 120.52(10) . . ?
C33 Fe2 C25 67.76(11) . . ?
C31 Fe2 C25 67.74(12) . . ?
C19 Fe2 C25 108.41(10) . . ?
C29 Fe2 C25 40.05(11) . . ?
C34 Fe2 C25 40.38(10) . . ?
C11 Fe2 C5 41.18(7) . . ?
C33 Fe2 C5 106.72(9) . . ?
C31 Fe2 C5 124.96(10) . . ?
C19 Fe2 C5 68.85(8) . . ?
C29 Fe2 C5 162.63(9) . . ?
C34 Fe2 C5 119.80(9) . . ?
C25 Fe2 C5 155.17(9) . . ?
C11 Fe2 C12 68.60(8) . . ?
C33 Fe2 C12 156.11(12) . . ?
C31 Fe2 C12 121.08(11) . . ?
C19 Fe2 C12 40.51(8) . . ?
C29 Fe2 C12 108.51(9) . . ?
C34 Fe2 C12 162.61(10) . . ?
C25 Fe2 C12 126.00(9) . . ?
C5 Fe2 C12 68.92(7) . . ?
C11 Fe2 C7 68.28(7) . . ?
C33 Fe2 C7 121.25(10) . . ?
C31 Fe2 C7 108.52(10) . . ?
C19 Fe2 C7 67.71(7) . . ?
C29 Fe2 C7 126.31(9) . . ?
C34 Fe2 C7 155.54(9) . . ?
C25 Fe2 C7 162.83(9) . . ?
C5 Fe2 C7 40.84(7) . . ?
C12 Fe2 C7 40.25(7) . . ?
C20 N1 C8 119.32(16) . . ?
C20 C2 C4 117.47(16) . . ?
C20 C2 C5 122.90(16) . . ?
C4 C2 C5 119.63(15) . . ?
C14 C3 C6 106.32(15) . . ?
C14 C3 C4 121.46(15) . . ?
C6 C3 C4 132.18(16) . . ?
C14 C3 Fe1 70.48(10) . . ?
C6 C3 Fe1 68.95(10) . . ?
C4 C3 Fe1 126.97(13) . . ?
C16 C4 C2 118.68(16) . . ?
C16 C4 C3 122.73(16) . . ?
C2 C4 C3 118.59(16) . . ?
C11 C5 C7 106.38(16) . . ?
C11 C5 C2 132.73(16) . . ?
C7 C5 C2 120.85(16) . . ?
C11 C5 Fe2 68.63(11) . . ?
C7 C5 Fe2 70.17(10) . . ?
C2 C5 Fe2 127.62(13) . . ?
C15 C6 C3 108.34(17) . . ?
C15 C6 Fe1 70.10(11) . . ?
C3 C6 Fe1 69.67(11) . . ?
C15 C6 H51 123.9(16) . . ?
C3 C6 H51 127.7(16) . . ?
Fe1 C6 H51 125.7(16) . . ?
C12 C7 C14 131.70(16) . . ?
C12 C7 C5 108.89(16) . . ?
C14 C7 C5 119.37(16) . . ?
C12 C7 Fe2 69.35(11) . . ?
C14 C7 Fe2 125.73(13) . . ?
C5 C7 Fe2 68.99(10) . . ?
N1 C8 C16 123.23(16) . . ?
N1 C8 C21 114.46(16) . . ?
C16 C8 C21 122.31(17) . . ?
C15 C9 C14 107.90(16) . . ?
C15 C9 Fe1 69.74(11) . . ?
C14 C9 Fe1 70.72(10) . . ?
C15 C9 H53 125.9(17) . . ?
C14 C9 H53 126.2(17) . . ?
Fe1 C9 H53 126.1(17) . . ?
C18 C10 C13 107.36(18) . . ?
C18 C10 Fe1 69.60(12) . . ?
C13 C10 Fe1 69.35(11) . . ?
C18 C10 H60 131.1(17) . . ?
C13 C10 H60 121.3(17) . . ?
Fe1 C10 H60 121.9(18) . . ?
C19 C11 C5 108.40(17) . . ?
C19 C11 Fe2 69.99(12) . . ?
C5 C11 Fe2 70.20(10) . . ?
C19 C11 H56 125.3(16) . . ?
C5 C11 H56 126.3(16) . . ?
Fe2 C11 H56 126.4(16) . . ?
C19 C12 C7 107.64(16) . . ?
C19 C12 Fe2 69.22(12) . . ?
C7 C12 Fe2 70.40(11) . . ?
C19 C12 H54 124.9(18) . . ?
C7 C12 H54 127.5(18) . . ?
Fe2 C12 H54 125.2(17) . . ?
C24 C13 C10 108.51(19) . . ?
C24 C13 Fe1 70.41(12) . . ?
C10 C13 Fe1 69.87(11) . . ?
C24 C13 H59 124.9(19) . . ?
C10 C13 H59 126.2(19) . . ?
Fe1 C13 H59 119.7(19) . . ?
C9 C14 C3 108.81(16) . . ?
C9 C14 C7 131.60(16) . . ?
C3 C14 C7 119.57(15) . . ?
C9 C14 Fe1 68.97(10) . . ?
C3 C14 Fe1 68.66(9) . . ?
C7 C14 Fe1 129.49(13) . . ?
C9 C15 C6 108.55(17) . . ?
C9 C15 Fe1 69.76(11) . . ?
C6 C15 Fe1 69.28(11) . . ?
C9 C15 H52 126.2(15) . . ?
C6 C15 H52 125.0(15) . . ?
Fe1 C15 H52 122.2(16) . . ?
C8 C16 C4 117.89(16) . . ?
C8 C16 C22 120.41(16) . . ?
C4 C16 C22 121.49(16) . . ?
C26 C17 C21 120.3(2) . . ?
C26 C17 H43 120.8(16) . . ?
C21 C17 H43 118.9(16) . . ?
C10 C18 C23 107.83(19) . . ?
C10 C18 Fe1 69.71(11) . . ?
C23 C18 Fe1 70.09(13) . . ?
C10 C18 H61 128.0(17) . . ?
C23 C18 H61 123.9(17) . . ?
Fe1 C18 H61 121.3(17) . . ?
C11 C19 C12 108.67(17) . . ?
C11 C19 Fe2 69.29(11) . . ?
C12 C19 Fe2 70.27(12) . . ?
C11 C19 H55 129.2(16) . . ?
C12 C19 H55 121.9(16) . . ?
Fe2 C19 H55 122.1(16) . . ?
N1 C20 C2 123.04(16) . . ?
N1 C20 C32 113.94(16) . . ?
C2 C20 C32 123.00(17) . . ?
C30 C21 C17 118.76(18) . . ?
C30 C21 C8 122.43(18) . . ?
C17 C21 C8 118.82(18) . . ?
C16 C22 H48 110.4(17) . . ?
C16 C22 H49 112.1(14) . . ?
H48 C22 H49 106(2) . . ?
C16 C22 H50 109.9(16) . . ?
H48 C22 H50 111(2) . . ?
H49 C22 H50 108(2) . . ?
C24 C23 C18 108.34(19) . . ?
C24 C23 Fe1 69.97(12) . . ?
C18 C23 Fe1 69.23(12) . . ?
C24 C23 H57 122(3) . . ?
C18 C23 H57 129(3) . . ?
Fe1 C23 H57 122(3) . . ?
C23 C24 C13 108.0(2) . . ?
C23 C24 Fe1 69.99(12) . . ?
C13 C24 Fe1 69.15(11) . . ?
C23 C24 H58 124.8(19) . . ?
C13 C24 H58 127.1(19) . . ?
Fe1 C24 H58 123.2(18) . . ?
C29 C25 C34 108.5(2) . . ?
C29 C25 Fe2 69.92(13) . . ?
C34 C25 Fe2 69.77(12) . . ?
C29 C25 H37 125(2) . . ?
C34 C25 H37 127(2) . . ?
Fe2 C25 H37 125(2) . . ?
C17 C26 C28 120.8(2) . . ?
C17 C26 H44 116.3(18) . . ?
C28 C26 H44 122.9(18) . . ?
C28 C27 C30 119.9(2) . . ?
C28 C27 H46 121.5(16) . . ?
C30 C27 H46 118.4(16) . . ?
C26 C28 C27 119.3(2) . . ?
C26 C28 H45 124.9(17) . . ?
C27 C28 H45 115.8(17) . . ?
C25 C29 C31 107.9(2) . . ?
C25 C29 Fe2 70.03(13) . . ?
C31 C29 Fe2 69.30(14) . . ?
C25 C29 H38 124.1(18) . . ?
C31 C29 H38 127.9(18) . . ?
Fe2 C29 H38 129.3(18) . . ?
C21 C30 C27 120.9(2) . . ?
C21 C30 H47 120.1(16) . . ?
C27 C30 H47 118.8(16) . . ?
C29 C31 C33 107.7(2) . . ?
C29 C31 Fe2 70.20(14) . . ?
C33 C31 Fe2 69.48(15) . . ?
C29 C31 H39 125(2) . . ?
C33 C31 H39 127(2) . . ?
Fe2 C31 H39 127(2) . . ?
C20 C32 H40 114.4(16) . . ?
C20 C32 H41 112.2(18) . . ?
H40 C32 H41 104(2) . . ?
C20 C32 H42 110.5(17) . . ?
H40 C32 H42 108(2) . . ?
H41 C32 H42 107(2) . . ?
C34 C33 C31 108.0(2) . . ?
C34 C33 Fe2 70.46(16) . . ?
C31 C33 Fe2 69.57(14) . . ?
C34 C33 H35 117(2) . . ?
C31 C33 H35 134(2) . . ?
Fe2 C33 H35 121(2) . . ?
C33 C34 C25 108.0(2) . . ?
C33 C34 Fe2 69.43(14) . . ?
C25 C34 Fe2 69.86(13) . . ?
C33 C34 H36 132(2) . . ?
C25 C34 H36 119(2) . . ?
Fe2 C34 H36 122(2) . . ?

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
C20 C2 C4 C16 7.0(3) . . . . ?
C5 C2 C4 C16 -172.28(17) . . . . ?
C20 C2 C4 C3 -172.86(16) . . . . ?
C5 C2 C4 C3 7.9(2) . . . . ?
C14 C3 C4 C16 172.50(17) . . . . ?
C6 C3 C4 C16 -10.1(3) . . . . ?
Fe1 C3 C4 C16 84.2(2) . . . . ?
C14 C3 C4 C2 -7.7(3) . . . . ?
C6 C3 C4 C2 169.71(18) . . . . ?
Fe1 C3 C4 C2 -95.97(19) . . . . ?
C20 C2 C5 C11 -4.8(3) . . . . ?
C4 C2 C5 C11 174.37(19) . . . . ?
C20 C2 C5 C7 177.86(17) . . . . ?
C4 C2 C5 C7 -2.9(3) . . . . ?
C20 C2 C5 Fe2 90.1(2) . . . . ?
C4 C2 C5 Fe2 -90.74(19) . . . . ?
C14 C3 C6 C15 -1.3(2) . . . . ?
C4 C3 C6 C15 -178.96(18) . . . . ?
Fe1 C3 C6 C15 59.65(13) . . . . ?
C14 C3 C6 Fe1 -60.93(12) . . . . ?
C4 C3 C6 Fe1 121.4(2) . . . . ?
C11 C5 C7 C12 1.4(2) . . . . ?
C2 C5 C7 C12 179.34(16) . . . . ?
Fe2 C5 C7 C12 -57.95(13) . . . . ?
C11 C5 C7 C14 179.46(16) . . . . ?
C2 C5 C7 C14 -2.6(3) . . . . ?
Fe2 C5 C7 C14 120.11(16) . . . . ?
C11 C5 C7 Fe2 59.35(12) . . . . ?
C2 C5 C7 Fe2 -122.71(16) . . . . ?
C20 N1 C8 C16 3.3(3) . . . . ?
C20 N1 C8 C21 -175.48(17) . . . . ?
C7 C5 C11 C19 -0.6(2) . . . . ?
C2 C5 C11 C19 -178.14(19) . . . . ?
Fe2 C5 C11 C19 59.80(14) . . . . ?
C7 C5 C11 Fe2 -60.35(12) . . . . ?
C2 C5 C11 Fe2 122.1(2) . . . . ?
C14 C7 C12 C19 -179.45(19) . . . . ?
C5 C7 C12 C19 -1.7(2) . . . . ?
Fe2 C7 C12 C19 -59.45(14) . . . . ?
C14 C7 C12 Fe2 -120.0(2) . . . . ?
C5 C7 C12 Fe2 57.73(13) . . . . ?
C18 C10 C13 C24 0.6(2) . . . . ?
Fe1 C10 C13 C24 60.05(14) . . . . ?
C18 C10 C13 Fe1 -59.46(14) . . . . ?
C15 C9 C14 C3 -3.0(2) . . . . ?
Fe1 C9 C14 C3 57.13(12) . . . . ?
C15 C9 C14 C7 175.17(18) . . . . ?
Fe1 C9 C14 C7 -124.7(2) . . . . ?
C15 C9 C14 Fe1 -60.10(13) . . . . ?
C6 C3 C14 C9 2.6(2) . . . . ?
C4 C3 C14 C9 -179.40(16) . . . . ?
Fe1 C3 C14 C9 -57.32(13) . . . . ?
C6 C3 C14 C7 -175.78(16) . . . . ?
C4 C3 C14 C7 2.2(3) . . . . ?
Fe1 C3 C14 C7 124.28(16) . . . . ?
C6 C3 C14 Fe1 59.93(12) . . . . ?
C4 C3 C14 Fe1 -122.08(17) . . . . ?
C12 C7 C14 C9 2.5(3) . . . . ?
C5 C7 C14 C9 -175.05(19) . . . . ?
Fe2 C7 C14 C9 -90.9(2) . . . . ?
C12 C7 C14 C3 -179.54(19) . . . . ?
C5 C7 C14 C3 2.9(2) . . . . ?
Fe2 C7 C14 C3 87.07(19) . . . . ?
C12 C7 C14 Fe1 -93.8(2) . . . . ?
C5 C7 C14 Fe1 88.6(2) . . . . ?
Fe2 C7 C14 Fe1 172.79(9) . . . . ?
C14 C9 C15 C6 2.2(2) . . . . ?
Fe1 C9 C15 C6 -58.57(13) . . . . ?
C14 C9 C15 Fe1 60.72(13) . . . . ?
C3 C6 C15 C9 -0.5(2) . . . . ?
Fe1 C6 C15 C9 58.87(14) . . . . ?
C3 C6 C15 Fe1 -59.39(13) . . . . ?
N1 C8 C16 C4 -1.0(3) . . . . ?
C21 C8 C16 C4 177.67(17) . . . . ?
N1 C8 C16 C22 -175.80(18) . . . . ?
C21 C8 C16 C22 2.8(3) . . . . ?
C2 C4 C16 C8 -4.2(3) . . . . ?
C3 C4 C16 C8 175.59(16) . . . . ?
C2 C4 C16 C22 170.55(17) . . . . ?
C3 C4 C16 C22 -9.6(3) . . . . ?
C13 C10 C18 C23 -0.7(2) . . . . ?
Fe1 C10 C18 C23 -59.99(15) . . . . ?
C13 C10 C18 Fe1 59.31(13) . . . . ?
C5 C11 C19 C12 -0.5(2) . . . . ?
Fe2 C11 C19 C12 59.43(14) . . . . ?
C5 C11 C19 Fe2 -59.93(13) . . . . ?
C7 C12 C19 C11 1.4(2) . . . . ?
Fe2 C12 C19 C11 -58.82(14) . . . . ?
C7 C12 C19 Fe2 60.19(13) . . . . ?
C8 N1 C20 C2 -0.2(3) . . . . ?
C8 N1 C20 C32 -178.36(17) . . . . ?
C4 C2 C20 N1 -4.9(3) . . . . ?
C5 C2 C20 N1 174.28(17) . . . . ?
C4 C2 C20 C32 173.10(18) . . . . ?
C5 C2 C20 C32 -7.7(3) . . . . ?
C26 C17 C21 C30 -1.7(3) . . . . ?
C26 C17 C21 C8 178.68(19) . . . . ?
N1 C8 C21 C30 -128.3(2) . . . . ?
C16 C8 C21 C30 53.0(3) . . . . ?
N1 C8 C21 C17 51.4(2) . . . . ?
C16 C8 C21 C17 -127.4(2) . . . . ?
C10 C18 C23 C24 0.5(2) . . . . ?
Fe1 C18 C23 C24 -59.22(16) . . . . ?
C10 C18 C23 Fe1 59.75(14) . . . . ?
C18 C23 C24 C13 -0.2(2) . . . . ?
Fe1 C23 C24 C13 -58.92(15) . . . . ?
C18 C23 C24 Fe1 58.77(15) . . . . ?
C10 C13 C24 C23 -0.3(2) . . . . ?
Fe1 C13 C24 C23 59.45(15) . . . . ?
C10 C13 C24 Fe1 -59.71(14) . . . . ?
C21 C17 C26 C28 0.2(3) . . . . ?
C17 C26 C28 C27 1.1(3) . . . . ?
C30 C27 C28 C26 -0.8(3) . . . . ?
C34 C25 C29 C31 0.1(3) . . . . ?
Fe2 C25 C29 C31 -59.18(17) . . . . ?
C34 C25 C29 Fe2 59.31(17) . . . . ?
C17 C21 C30 C27 1.9(3) . . . . ?
C8 C21 C30 C27 -178.4(2) . . . . ?
C28 C27 C30 C21 -0.7(3) . . . . ?
C25 C29 C31 C33 0.0(3) . . . . ?
Fe2 C29 C31 C33 -59.61(17) . . . . ?
C25 C29 C31 Fe2 59.64(17) . . . . ?
C29 C31 C33 C34 -0.2(3) . . . . ?
Fe2 C31 C33 C34 -60.25(18) . . . . ?
C29 C31 C33 Fe2 60.07(17) . . . . ?
C31 C33 C34 C25 0.3(3) . . . . ?
Fe2 C33 C34 C25 -59.43(18) . . . . ?
C31 C33 C34 Fe2 59.69(17) . . . . ?
C29 C25 C34 C33 -0.2(3) . . . . ?
Fe2 C25 C34 C33 59.16(17) . . . . ?
C29 C25 C34 Fe2 -59.41(17) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_exp_95_autored
_database_code_depnum_ccdc_archive 'CCDC 2521930'
loop_
_audit_author_name
_audit_author_address
'takahiro sawano'
;Shimane University
Japan
;
_audit_update_record             
;
2026-01-12 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_audit_creation_date             2025-10-13
_audit_creation_method           
;
Olex2 1.5-ac6-017
(compiled 2024.02.01 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6920)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
tsawano@mat.shimane-u.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H22 Fe2'
_chemical_formula_sum            'C26 H22 Fe2'
_chemical_formula_weight         446.13
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H22Fe2
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'
Fe Fe -1.1336 3.1974 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   18.8836(5)
_cell_length_b                   7.0009(2)
_cell_length_c                   15.6731(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.368(3)
_cell_angle_gamma                90
_cell_volume                     1988.04(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6444
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.4810
_cell_measurement_theta_min      2.9110
_shelx_estimated_absorpt_T_max   0.494
_shelx_estimated_absorpt_T_min   0.226
_exptl_absorpt_coefficient_mu    11.741
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.108a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 3 -7 0.0982
-11 0 -1 0.0407
11 0 -7 0.0427
-3 -4 -4 0.0759
0 0 -10 0.0456
-3 0 10 0.0235
9 2 2 0.0544
-6 -1 10 0.0285
2 -4 2 0.0829
-7 4 2 0.0590
12 0 -1 0.0285

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane/CH2Cl2'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.2991 3.3972 -6.6929 0.1690 0.7223 0.6706
-11.4609 -0.3094 -0.7200 0.1425 0.5829 -0.7999
10.8317 0.2724 -7.0701 0.5281 -0.1218 0.8404
-2.5015 -3.7744 -4.4710 0.8222 -0.1984 -0.5334
-0.3199 -0.4890 -9.6264 0.8775 0.4786 0.0323
-2.6516 0.3718 10.1175 -0.8940 -0.3709 -0.2513
9.1784 2.4302 1.6717 -0.4568 -0.1945 0.8680
-6.4147 -0.5954 9.7200 -0.7346 -0.3027 -0.6072
2.1136 -4.2547 2.4867 0.2658 -0.8974 -0.3523
-6.8815 3.7591 1.9253 -0.5660 0.8211 -0.0735
11.9993 -0.2333 -0.8661 0.0525 -0.6051 0.7944

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10418
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.508
_diffrn_reflns_theta_min         2.939
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00 -21.00   0.50    0.43    --  -91.75  57.00-150.00   62
  2  ω    -20.00  18.00   0.50    0.11    --  -48.61  19.00 -60.00   76
  3  ω    -60.00 -20.00   0.50    0.43    --  -91.75  57.00   0.00   80
  4  ω    -66.00 -26.00   0.50    0.43    --  -91.75  57.00 -30.00   80
  5  ω    -73.00   9.00   0.50    0.11    --  -48.61  82.00   7.00  164
  6  ω    -58.00 -31.00   0.50    0.43    --  -91.75  82.00   7.00   54
  7  ω   -133.00 -79.00   0.50    0.43    --  -91.75 -19.00 120.00  108
  8  ω   -131.00 -89.00   0.50    0.43    --  -91.75 -19.00  90.00   84
  9  ω   -158.00-126.00   0.50    0.43    --  -91.75 -57.00 -60.00   64
 10  ω   -109.00 -79.00   0.50    0.43    --  -91.75 -57.00-180.00   60
 11  ω   -153.00-123.00   0.50    0.43    --  -91.75 -57.00-180.00   60
 12  ω   -156.00-107.00   0.50    0.43    --  -91.75 -82.00-113.00   98
 13  ω   -132.00 -93.00   0.50    0.43    --  -91.75 -99.00-150.00   78
 14  ω   -114.00 -76.00   0.50    0.11    --  -48.61-125.00 -60.00   76
 15  ω   -116.00 -85.00   0.50    0.11    --  -48.61-125.00 -30.00   62
 16  ω   -139.00 -77.00   0.50    0.43    --  -91.75-125.00 150.00  124
 17  ω   -159.00 -90.00   0.50    0.43    --  -91.75 -99.00  30.00  138
 18  ω   -113.00 -87.00   0.50    0.43    --  -91.75 -99.00 -30.00   52
 19  ω     37.00 121.00   0.50    0.11    --   48.61  57.00  60.00  168
 20  ω    142.00 172.00   0.50    0.43    --  113.25  38.00  60.00   60
 21  ω    106.00 136.00   0.50    0.43    --  113.25  38.00  60.00   60
 22  ω    101.00 136.00   0.50    0.43    --  113.25  38.00 -30.00   70
 23  ω    153.00 178.00   0.50    0.43    --  113.25  38.00 -30.00   50
 24  ω    121.00 146.00   0.50    0.43    --  113.25 125.00  60.00   50
 25  ω    125.00 174.00   0.50    0.43    --  113.25  82.00   7.00   98
 26  ω    -26.00  -1.00   0.50    0.11    --   48.61 -19.00-150.00   50
 27  ω     80.00 106.00   0.50    0.43    --  113.25-125.00  90.00   52
 28  ω     50.00 111.00   0.50    0.43    --  113.25-125.00 150.00  122
 29  ω     45.00  71.00   0.50    0.43    --  113.25-125.00  90.00   52
 30  ω     51.00 104.00   0.50    0.43    --  113.25 -99.00 -90.00  106
 31  ω     47.00 104.00   0.50    0.43    --  113.25 -99.00-150.00  114
 32  ω     80.00 105.00   0.50    0.43    --  113.25 -99.00-180.00   50
 33  ω     86.00 128.00   0.50    0.43    --  113.25 -82.00-113.00   84
 34  ω     41.00  69.00   0.50    0.11    --   48.61 -82.00-113.00   56
 35  ω    -19.00  36.00   0.50    0.11    --   48.61 -82.00-113.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0039972000
_diffrn_orient_matrix_UB_12      -0.1142509000
_diffrn_orient_matrix_UB_13      -0.0852144000
_diffrn_orient_matrix_UB_21      -0.0514821000
_diffrn_orient_matrix_UB_22      0.1527471000
_diffrn_orient_matrix_UB_23      -0.0557627000
_diffrn_orient_matrix_UB_31      0.0675345000
_diffrn_orient_matrix_UB_32      0.1098107000
_diffrn_orient_matrix_UB_33      -0.0111743000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.884
_reflns_number_gt                3815
_reflns_number_total             3968
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.108a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.108a 64-bit (release 14-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.108a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-017 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-017 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 1557 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3968
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+0.7938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0750
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00A(H00A), C00B(H00B), C00E(H00E), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00Q(H00R), C00R(H00S), C00S(H00T)
2.b Idealised Me refined as rotating group:
 C00K(H00C,H00D,H00F), C00P(H00K,H00P,H00Q)
;
_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
Fe01 Fe 0.41993(2) 0.48880(7) 0.24598(3) 0.01583(13) Uani 1 1 d . . . . .
Fe02 Fe 0.17496(2) 0.50716(8) 0.16696(3) 0.01873(14) Uani 1 1 d . . . . .
C003 C 0.19634(17) 0.2697(5) 0.3437(2) 0.0172(6) Uani 1 1 d . . . . .
C004 C 0.33575(17) 0.4553(4) 0.3043(2) 0.0162(6) Uani 1 1 d . . . . .
C005 C 0.26095(17) 0.5351(5) 0.2803(2) 0.0162(6) Uani 1 1 d . . . . .
C006 C 0.19570(18) 0.1289(5) 0.3865(2) 0.0198(7) Uani 1 1 d . . . . .
C007 C 0.23810(18) 0.7192(5) 0.2427(2) 0.0208(7) Uani 1 1 d . . . . .
H007 H 0.268558 0.809205 0.224471 0.025 Uiso 1 1 calc R U . . .
C008 C 0.43608(19) 0.2521(5) 0.3259(2) 0.0228(7) Uani 1 1 d . . . . .
H008 H 0.465682 0.144520 0.322150 0.027 Uiso 1 1 calc R U . . .
C009 C 0.19750(17) 0.4492(5) 0.3003(2) 0.0174(7) Uani 1 1 d . . . . .
C00A C 0.1625(2) 0.7447(6) 0.2373(3) 0.0258(8) Uani 1 1 d . . . . .
H00A H 0.133731 0.854053 0.214065 0.031 Uiso 1 1 calc R U . . .
C00B C 0.1515(2) 0.2514(7) 0.1016(2) 0.0318(9) Uani 1 1 d . . . . .
H00B H 0.152706 0.129576 0.128722 0.038 Uiso 1 1 calc R U . . .
C00C C 0.39810(18) 0.7237(5) 0.4088(2) 0.0194(7) Uani 1 1 d . . . . .
C00D C 0.39885(17) 0.5454(4) 0.3651(2) 0.0165(7) Uani 1 1 d . . . . .
C00E C 0.47935(19) 0.4479(6) 0.1560(2) 0.0260(8) Uani 1 1 d . . . . .
H00E H 0.505986 0.336252 0.149580 0.031 Uiso 1 1 calc R U . . .
C00F C 0.39574(19) 0.8673(6) 0.4495(2) 0.0223(7) Uani 1 1 d . . . . .
C00G C 0.4500(2) 0.7418(6) 0.2014(3) 0.0269(8) Uani 1 1 d . . . . .
H00G H 0.453446 0.861402 0.230977 0.032 Uiso 1 1 calc R U . . .
C00H C 0.35947(18) 0.2729(5) 0.2813(2) 0.0183(6) Uani 1 1 d . . . . .
H00H H 0.329334 0.181470 0.242954 0.022 Uiso 1 1 calc R U . . .
C00I C 0.50774(19) 0.6055(6) 0.2130(3) 0.0270(8) Uani 1 1 d . . . . .
H00I H 0.556352 0.617249 0.251560 0.032 Uiso 1 1 calc R U . . .
C00J C 0.3866(2) 0.6689(6) 0.1385(2) 0.0265(8) Uani 1 1 d . . . . .
H00J H 0.340188 0.731208 0.118333 0.032 Uiso 1 1 calc R U . . .
C00K C 0.1942(2) -0.0421(6) 0.4393(3) 0.0291(8) Uani 1 1 d . . . . .
H00C H 0.146419 -0.106054 0.416694 0.044 Uiso 1 1 calc R U . . .
H00D H 0.201476 -0.006018 0.501556 0.044 Uiso 1 1 calc R U . . .
H00F H 0.233746 -0.128942 0.434928 0.044 Uiso 1 1 calc R U . . .
C00L C 0.13691(19) 0.5800(5) 0.2721(2) 0.0208(7) Uani 1 1 d . . . . .
H00L H 0.088194 0.559816 0.276116 0.025 Uiso 1 1 calc R U . . .
C00M C 0.46057(19) 0.4183(5) 0.3767(2) 0.0216(7) Uani 1 1 d . . . . .
H00M H 0.509471 0.442036 0.412455 0.026 Uiso 1 1 calc R U . . .
C00N C 0.0899(2) 0.3736(7) 0.0750(2) 0.0343(10) Uani 1 1 d . . . . .
H00N H 0.042128 0.347538 0.080884 0.041 Uiso 1 1 calc R U . . .
C00O C 0.40438(17) 0.4866(7) 0.1105(2) 0.0263(7) Uani 1 1 d . . . . .
H00O H 0.371920 0.405041 0.068847 0.032 Uiso 1 1 calc R U . . .
C00P C 0.3922(2) 1.0414(5) 0.4994(3) 0.0281(8) Uani 1 1 d . . . . .
H00K H 0.364109 1.138930 0.458874 0.042 Uiso 1 1 calc R U . . .
H00P H 0.442281 1.088189 0.527199 0.042 Uiso 1 1 calc R U . . .
H00Q H 0.367746 1.013872 0.545477 0.042 Uiso 1 1 calc R U . . .
C00Q C 0.1110(2) 0.5423(7) 0.0380(2) 0.0372(12) Uani 1 1 d . . . . .
H00R H 0.080116 0.648400 0.015024 0.045 Uiso 1 1 calc R U . . .
C00R C 0.2112(2) 0.3434(7) 0.0805(3) 0.0333(9) Uani 1 1 d . . . . .
H00S H 0.259519 0.292680 0.090683 0.040 Uiso 1 1 calc R U . . .
C00S C 0.1872(2) 0.5230(8) 0.0418(2) 0.0357(10) Uani 1 1 d . . . . .
H00T H 0.216363 0.614034 0.022027 0.043 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
Fe01 C004 2.059(3) . ?
Fe01 C008 2.048(4) . ?
Fe01 C00D 2.054(3) . ?
Fe01 C00E 2.055(3) . ?
Fe01 C00G 2.042(4) . ?
Fe01 C00H 2.062(3) . ?
Fe01 C00I 2.042(3) . ?
Fe01 C00J 2.056(4) . ?
Fe01 C00M 2.036(3) . ?
Fe01 C00O 2.060(3) . ?
Fe02 C005 2.050(3) . ?
Fe02 C007 2.058(4) . ?
Fe02 C009 2.052(3) . ?
Fe02 C00A 2.045(4) . ?
Fe02 C00B 2.048(4) . ?
Fe02 C00L 2.040(3) . ?
Fe02 C00N 2.055(4) . ?
Fe02 C00Q 2.056(4) . ?
Fe02 C00R 2.035(4) . ?
Fe02 C00S 2.041(3) . ?
C003 C006 1.195(5) . ?
C003 C009 1.432(5) . ?
C004 C005 1.466(4) . ?
C004 C00D 1.444(5) . ?
C004 C00H 1.433(4) . ?
C005 C007 1.432(5) . ?
C005 C009 1.452(4) . ?
C006 C00K 1.459(5) . ?
C007 C00A 1.417(5) . ?
C008 C00H 1.426(5) . ?
C008 C00M 1.412(5) . ?
C009 C00L 1.434(5) . ?
C00A C00L 1.418(5) . ?
C00B C00N 1.409(7) . ?
C00B C00R 1.417(6) . ?
C00C C00D 1.426(5) . ?
C00C C00F 1.198(5) . ?
C00D C00M 1.436(5) . ?
C00E C00I 1.425(5) . ?
C00E C00O 1.420(5) . ?
C00F C00P 1.459(5) . ?
C00G C00I 1.421(6) . ?
C00G C00J 1.415(6) . ?
C00J C00O 1.420(6) . ?
C00N C00Q 1.421(6) . ?
C00Q C00S 1.430(6) . ?
C00R C00S 1.413(7) . ?

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
C004 Fe01 C00H 40.69(12) . . ?
C004 Fe01 C00O 123.61(13) . . ?
C008 Fe01 C004 68.67(13) . . ?
C008 Fe01 C00D 68.50(14) . . ?
C008 Fe01 C00E 106.94(15) . . ?
C008 Fe01 C00H 40.59(13) . . ?
C008 Fe01 C00J 162.97(17) . . ?
C008 Fe01 C00O 125.32(18) . . ?
C00D Fe01 C004 41.10(13) . . ?
C00D Fe01 C00E 159.04(14) . . ?
C00D Fe01 C00H 68.49(13) . . ?
C00D Fe01 C00J 122.25(14) . . ?
C00D Fe01 C00O 158.49(14) . . ?
C00E Fe01 C004 158.20(14) . . ?
C00E Fe01 C00H 122.22(15) . . ?
C00E Fe01 C00J 67.86(15) . . ?
C00E Fe01 C00O 40.38(14) . . ?
C00G Fe01 C004 125.08(14) . . ?
C00G Fe01 C008 154.56(15) . . ?
C00G Fe01 C00D 106.69(14) . . ?
C00G Fe01 C00E 68.15(15) . . ?
C00G Fe01 C00H 162.96(14) . . ?
C00G Fe01 C00J 40.39(16) . . ?
C00G Fe01 C00O 68.09(17) . . ?
C00I Fe01 C004 160.42(15) . . ?
C00I Fe01 C008 119.17(15) . . ?
C00I Fe01 C00D 122.17(14) . . ?
C00I Fe01 C00E 40.72(15) . . ?
C00I Fe01 C00G 40.73(16) . . ?
C00I Fe01 C00H 155.80(15) . . ?
C00I Fe01 C00J 68.26(15) . . ?
C00I Fe01 C00O 68.39(15) . . ?
C00J Fe01 C004 109.75(13) . . ?
C00J Fe01 C00H 127.24(15) . . ?
C00J Fe01 C00O 40.36(18) . . ?
C00M Fe01 C004 69.17(13) . . ?
C00M Fe01 C008 40.45(15) . . ?
C00M Fe01 C00D 41.12(13) . . ?
C00M Fe01 C00E 122.22(15) . . ?
C00M Fe01 C00G 119.46(16) . . ?
C00M Fe01 C00H 68.41(14) . . ?
C00M Fe01 C00I 104.44(15) . . ?
C00M Fe01 C00J 156.20(17) . . ?
C00M Fe01 C00O 159.95(16) . . ?
C00O Fe01 C00H 110.04(16) . . ?
C005 Fe02 C007 40.79(13) . . ?
C005 Fe02 C009 41.44(12) . . ?
C005 Fe02 C00N 157.25(16) . . ?
C005 Fe02 C00Q 160.47(15) . . ?
C009 Fe02 C007 68.59(13) . . ?
C009 Fe02 C00N 121.38(14) . . ?
C009 Fe02 C00Q 156.96(14) . . ?
C00A Fe02 C005 68.83(14) . . ?
C00A Fe02 C007 40.41(14) . . ?
C00A Fe02 C009 68.55(14) . . ?
C00A Fe02 C00B 159.85(15) . . ?
C00A Fe02 C00N 124.18(18) . . ?
C00A Fe02 C00Q 107.89(18) . . ?
C00B Fe02 C005 121.57(15) . . ?
C00B Fe02 C007 158.03(15) . . ?
C00B Fe02 C009 106.85(15) . . ?
C00B Fe02 C00N 40.15(19) . . ?
C00B Fe02 C00Q 68.22(19) . . ?
C00L Fe02 C005 69.48(13) . . ?
C00L Fe02 C007 68.43(13) . . ?
C00L Fe02 C009 41.04(13) . . ?
C00L Fe02 C00A 40.63(15) . . ?
C00L Fe02 C00B 123.13(15) . . ?
C00L Fe02 C00N 107.25(15) . . ?
C00L Fe02 C00Q 121.39(16) . . ?
C00L Fe02 C00S 157.49(18) . . ?
C00N Fe02 C007 160.65(17) . . ?
C00N Fe02 C00Q 40.44(17) . . ?
C00Q Fe02 C007 124.40(17) . . ?
C00R Fe02 C005 107.33(15) . . ?
C00R Fe02 C007 122.79(15) . . ?
C00R Fe02 C009 123.68(16) . . ?
C00R Fe02 C00A 158.17(16) . . ?
C00R Fe02 C00B 40.60(16) . . ?
C00R Fe02 C00L 160.06(17) . . ?
C00R Fe02 C00N 67.66(17) . . ?
C00R Fe02 C00Q 68.15(19) . . ?
C00R Fe02 C00S 40.6(2) . . ?
C00S Fe02 C005 123.40(13) . . ?
C00S Fe02 C007 108.12(16) . . ?
C00S Fe02 C009 160.36(15) . . ?
C00S Fe02 C00A 122.34(19) . . ?
C00S Fe02 C00B 68.55(18) . . ?
C00S Fe02 C00N 68.22(15) . . ?
C00S Fe02 C00Q 40.86(16) . . ?
C006 C003 C009 174.2(3) . . ?
C005 C004 Fe01 130.6(2) . . ?
C00D C004 Fe01 69.26(17) . . ?
C00D C004 C005 124.0(3) . . ?
C00H C004 Fe01 69.78(18) . . ?
C00H C004 C005 128.5(3) . . ?
C00H C004 C00D 107.3(3) . . ?
C004 C005 Fe02 131.1(2) . . ?
C007 C005 Fe02 69.90(19) . . ?
C007 C005 C004 127.3(3) . . ?
C007 C005 C009 106.9(3) . . ?
C009 C005 Fe02 69.34(17) . . ?
C009 C005 C004 125.5(3) . . ?
C003 C006 C00K 179.3(4) . . ?
C005 C007 Fe02 69.31(18) . . ?
C00A C007 Fe02 69.3(2) . . ?
C00A C007 C005 108.7(3) . . ?
C00H C008 Fe01 70.2(2) . . ?
C00M C008 Fe01 69.3(2) . . ?
C00M C008 C00H 108.6(3) . . ?
C003 C009 Fe02 129.1(2) . . ?
C003 C009 C005 126.2(3) . . ?
C003 C009 C00L 126.1(3) . . ?
C005 C009 Fe02 69.22(17) . . ?
C00L C009 Fe02 69.01(19) . . ?
C00L C009 C005 107.7(3) . . ?
C007 C00A Fe02 70.3(2) . . ?
C007 C00A C00L 108.7(3) . . ?
C00L C00A Fe02 69.5(2) . . ?
C00N C00B Fe02 70.2(3) . . ?
C00N C00B C00R 107.4(4) . . ?
C00R C00B Fe02 69.2(2) . . ?
C00F C00C C00D 175.8(4) . . ?
C004 C00D Fe01 69.64(17) . . ?
C00C C00D Fe01 129.5(2) . . ?
C00C C00D C004 125.5(3) . . ?
C00C C00D C00M 126.8(3) . . ?
C00M C00D Fe01 68.78(19) . . ?
C00M C00D C004 107.6(3) . . ?
C00I C00E Fe01 69.1(2) . . ?
C00O C00E Fe01 70.00(19) . . ?
C00O C00E C00I 108.2(3) . . ?
C00C C00F C00P 179.4(4) . . ?
C00I C00G Fe01 69.6(2) . . ?
C00J C00G Fe01 70.3(2) . . ?
C00J C00G C00I 108.3(4) . . ?
C004 C00H Fe01 69.53(18) . . ?
C008 C00H Fe01 69.17(19) . . ?
C008 C00H C004 108.3(3) . . ?
C00E C00I Fe01 70.1(2) . . ?
C00G C00I Fe01 69.7(2) . . ?
C00G C00I C00E 107.5(3) . . ?
C00G C00J Fe01 69.3(2) . . ?
C00G C00J C00O 108.2(3) . . ?
C00O C00J Fe01 69.9(2) . . ?
C009 C00L Fe02 69.95(18) . . ?
C00A C00L Fe02 69.9(2) . . ?
C00A C00L C009 108.0(3) . . ?
C008 C00M Fe01 70.2(2) . . ?
C008 C00M C00D 108.3(3) . . ?
C00D C00M Fe01 70.10(19) . . ?
C00B C00N Fe02 69.7(2) . . ?
C00B C00N C00Q 108.9(3) . . ?
C00Q C00N Fe02 69.8(2) . . ?
C00E C00O Fe01 69.6(2) . . ?
C00J C00O Fe01 69.7(2) . . ?
C00J C00O C00E 107.8(3) . . ?
C00N C00Q Fe02 69.8(2) . . ?
C00N C00Q C00S 107.4(4) . . ?
C00S C00Q Fe02 69.0(2) . . ?
C00B C00R Fe02 70.2(2) . . ?
C00S C00R Fe02 70.0(2) . . ?
C00S C00R C00B 108.9(4) . . ?
C00Q C00S Fe02 70.1(2) . . ?
C00R C00S Fe02 69.5(2) . . ?
C00R C00S C00Q 107.4(4) . . ?

_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 1.218
_oxdiff_exptl_absorpt_empirical_full_min 0.878
####################################################################### 
# 
# 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_EKishikawa
_database_code_depnum_ccdc_archive 'CCDC 2522232'
loop_
_audit_author_name
_audit_author_address
'Eri Ishikawa'
;Chubu University
Japan
;
_audit_update_record             
;
2026-01-16 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H22 Fe2'
_chemical_formula_moiety         'C26 H22 Fe2'
_chemical_formula_weight         446.15
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'R -3:H'
_space_group_name_Hall           '-R 3'
_space_group_IT_number           148
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
#------------------------------------------------------------------------------
_cell_length_a                   17.997(7)
_cell_length_b                   17.997(7)
_cell_length_c                   16.198(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     4543(3)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    11674
_cell_measurement_theta_min      3.63
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.230
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2070.00
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_T_max  0.718

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            14968
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         3.628
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             2313
_reflns_number_gt                1910
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0698
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         2313
_refine_ls_number_parameters     172
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0354P)²+2.2377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00023(7)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.76556(2) 0.76093(2) 0.14996(2) 0.04717(11) Uani 1 1 d . . . . .
C1 C 0.67021(19) 0.6912(2) 0.23090(19) 0.0890(9) Uani 1 1 d . . . . .
C2 C 0.7153(2) 0.7748(3) 0.25656(19) 0.0973(10) Uani 1 1 d . . . . .
C3 C 0.70907(18) 0.82579(19) 0.1955(3) 0.0955(10) Uani 1 1 d . . . . .
C4 C 0.66015(16) 0.77316(19) 0.13178(19) 0.0787(8) Uani 1 1 d . . . . .
C5 C 0.63549(15) 0.68850(16) 0.15353(17) 0.0738(6) Uani 1 1 d . . . . .
C6 C 0.84085(12) 0.70554(12) 0.14457(11) 0.0515(4) Uani 1 1 d . . . . .
C7 C 0.88946(12) 0.79297(12) 0.17408(12) 0.0559(5) Uani 1 1 d . . . . .
C8 C 0.88576(14) 0.84720(14) 0.11042(15) 0.0637(5) Uani 1 1 d . . . . .
C9 C 0.83716(15) 0.79541(15) 0.04448(14) 0.0649(5) Uani 1 1 d . . . . .
C10 C 0.80917(15) 0.70852(14) 0.06452(12) 0.0593(5) Uani 1 1 d . . . . .
C11 C 0.93387(13) 0.82387(13) 0.25050(15) 0.0626(5) Uani 1 1 d . . . . .
C12 C 0.97337(15) 0.85227(14) 0.31231(16) 0.0705(6) Uani 1 1 d . . . . .
C13 C 1.0209(2) 0.8863(2) 0.3896(2) 0.0918(9) Uani 1 1 d . . . . .
H1 H 0.6653(19) 0.647(2) 0.2526(19) 0.111(11) Uiso 1 1 d . . . . .
H2 H 0.748(2) 0.796(2) 0.307(2) 0.136(12) Uiso 1 1 d . . . . .
H3 H 0.741(2) 0.881(2) 0.199(2) 0.122(11) Uiso 1 1 d . . . . .
H4 H 0.647(2) 0.784(2) 0.0860(18) 0.110(10) Uiso 1 1 d . . . . .
H5 H 0.6049(19) 0.6407(19) 0.1233(18) 0.104(10) Uiso 1 1 d . . . . .
H6 H 0.9096(15) 0.9048(16) 0.1135(14) 0.075(7) Uiso 1 1 d . . . . .
H7 H 0.8246(15) 0.8145(15) -0.0045(15) 0.074(6) Uiso 1 1 d . . . . .
H8 H 0.7739(14) 0.6613(15) 0.0328(13) 0.064(6) Uiso 1 1 d . . . . .
H9 H 1.057(2) 0.866(2) 0.394(2) 0.133(13) Uiso 1 1 d . . . . .
H10 H 0.984(2) 0.865(2) 0.441(2) 0.139(14) Uiso 1 1 d . . . . .
H11 H 1.058(2) 0.948(3) 0.385(2) 0.145(14) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.021(3) . ?
Fe1 C2 2.022(3) . ?
Fe1 C3 2.031(2) . ?
Fe1 C5 2.032(2) . ?
Fe1 C8 2.035(2) . ?
Fe1 C4 2.037(2) . ?
Fe1 C10 2.040(2) . ?
Fe1 C9 2.041(2) . ?
Fe1 C7 2.042(2) . ?
Fe1 C6 2.0464(18) . ?
C1 C2 1.369(5) . ?
C1 C5 1.390(4) . ?
C1 H1 0.84(3) . ?
C2 C3 1.391(5) . ?
C2 H2 0.97(4) . ?
C3 C4 1.380(4) . ?
C3 H3 0.86(3) . ?
C4 C5 1.402(4) . ?
C4 H4 0.83(3) . ?
C5 H5 0.90(3) . ?
C6 C10 1.428(3) . ?
C6 C7 1.447(3) . ?
C6 C6 1.471(3) 13_665 ?
C7 C11 1.427(3) . ?
C7 C8 1.444(3) . ?
C8 C9 1.400(3) . ?
C8 H6 0.90(2) . ?
C9 C10 1.420(3) . ?
C9 H7 0.94(2) . ?
C10 H8 0.92(2) . ?
C11 C12 1.186(3) . ?
C12 C13 1.467(4) . ?
C13 H9 0.89(4) . ?
C13 H10 1.02(4) . ?
C13 H11 0.96(4) . ?

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
C1 Fe1 C2 39.58(14) . . ?
C1 Fe1 C3 66.89(13) . . ?
C2 Fe1 C3 40.15(14) . . ?
C1 Fe1 C5 40.12(12) . . ?
C2 Fe1 C5 67.18(13) . . ?
C3 Fe1 C5 67.13(11) . . ?
C1 Fe1 C8 157.89(13) . . ?
C2 Fe1 C8 123.03(14) . . ?
C3 Fe1 C8 108.80(11) . . ?
C5 Fe1 C8 160.44(10) . . ?
C1 Fe1 C4 67.25(10) . . ?
C2 Fe1 C4 67.17(12) . . ?
C3 Fe1 C4 39.64(13) . . ?
C5 Fe1 C4 40.31(10) . . ?
C8 Fe1 C4 124.33(9) . . ?
C1 Fe1 C10 123.83(13) . . ?
C2 Fe1 C10 159.37(13) . . ?
C3 Fe1 C10 158.55(14) . . ?
C5 Fe1 C10 107.98(11) . . ?
C8 Fe1 C10 68.36(9) . . ?
C4 Fe1 C10 123.10(11) . . ?
C1 Fe1 C9 160.54(14) . . ?
C2 Fe1 C9 158.56(14) . . ?
C3 Fe1 C9 123.40(12) . . ?
C5 Fe1 C9 124.64(11) . . ?
C8 Fe1 C9 40.17(10) . . ?
C4 Fe1 C9 109.06(10) . . ?
C10 Fe1 C9 40.73(8) . . ?
C1 Fe1 C7 121.30(10) . . ?
C2 Fe1 C7 107.12(11) . . ?
C3 Fe1 C7 123.90(11) . . ?
C5 Fe1 C7 156.98(9) . . ?
C8 Fe1 C7 41.48(8) . . ?
C4 Fe1 C7 160.25(10) . . ?
C10 Fe1 C7 69.03(9) . . ?
C9 Fe1 C7 68.90(9) . . ?
C1 Fe1 C6 106.79(10) . . ?
C2 Fe1 C6 122.87(11) . . ?
C3 Fe1 C6 159.86(13) . . ?
C5 Fe1 C6 121.31(9) . . ?
C8 Fe1 C6 69.39(8) . . ?
C4 Fe1 C6 157.74(11) . . ?
C10 Fe1 C6 40.91(8) . . ?
C9 Fe1 C6 68.97(8) . . ?
C7 Fe1 C6 41.44(8) . . ?
C2 C1 C5 108.8(3) . . ?
C2 C1 Fe1 70.25(17) . . ?
C5 C1 Fe1 70.39(14) . . ?
C2 C1 H1 130(2) . . ?
C5 C1 H1 121(2) . . ?
Fe1 C1 H1 121(2) . . ?
C1 C2 C3 108.0(3) . . ?
C1 C2 Fe1 70.17(15) . . ?
C3 C2 Fe1 70.30(16) . . ?
C1 C2 H2 127(2) . . ?
C3 C2 H2 125(2) . . ?
Fe1 C2 H2 123(2) . . ?
C4 C3 C2 108.3(3) . . ?
C4 C3 Fe1 70.41(14) . . ?
C2 C3 Fe1 69.56(15) . . ?
C4 C3 H3 132(2) . . ?
C2 C3 H3 119(2) . . ?
Fe1 C3 H3 117(2) . . ?
C3 C4 C5 107.7(3) . . ?
C3 C4 Fe1 69.95(14) . . ?
C5 C4 Fe1 69.65(13) . . ?
C3 C4 H4 132(2) . . ?
C5 C4 H4 120(2) . . ?
Fe1 C4 H4 122(2) . . ?
C1 C5 C4 107.2(3) . . ?
C1 C5 Fe1 69.49(15) . . ?
C4 C5 Fe1 70.04(13) . . ?
C1 C5 H5 125(2) . . ?
C4 C5 H5 128(2) . . ?
Fe1 C5 H5 124(2) . . ?
C10 C6 C7 107.15(16) . . ?
C10 C6 C6 126.2(2) . 13_665 ?
C7 C6 C6 126.7(2) . 13_665 ?
C10 C6 Fe1 69.30(10) . . ?
C7 C6 Fe1 69.13(10) . . ?
C6 C6 Fe1 126.21(17) 13_665 . ?
C11 C7 C8 124.22(19) . . ?
C11 C7 C6 128.81(17) . . ?
C8 C7 C6 106.97(19) . . ?
C11 C7 Fe1 126.56(14) . . ?
C8 C7 Fe1 68.99(11) . . ?
C6 C7 Fe1 69.43(11) . . ?
C9 C8 C7 108.64(19) . . ?
C9 C8 Fe1 70.14(13) . . ?
C7 C8 Fe1 69.53(11) . . ?
C9 C8 H6 125.8(15) . . ?
C7 C8 H6 125.5(15) . . ?
Fe1 C8 H6 124.9(15) . . ?
C8 C9 C10 108.56(19) . . ?
C8 C9 Fe1 69.69(12) . . ?
C10 C9 Fe1 69.60(11) . . ?
C8 C9 H7 126.0(15) . . ?
C10 C9 H7 125.5(15) . . ?
Fe1 C9 H7 126.1(14) . . ?
C9 C10 C6 108.7(2) . . ?
C9 C10 Fe1 69.67(12) . . ?
C6 C10 Fe1 69.79(11) . . ?
C9 C10 H8 126.2(13) . . ?
C6 C10 H8 125.1(13) . . ?
Fe1 C10 H8 123.9(14) . . ?
C12 C11 C7 177.3(3) . . ?
C11 C12 C13 179.0(3) . . ?
C12 C13 H9 106(2) . . ?
C12 C13 H10 114(2) . . ?
H9 C13 H10 105(3) . . ?
C12 C13 H11 110(2) . . ?
H9 C13 H11 105(3) . . ?
H10 C13 H11 116(3) . . ?

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
C5 C1 C2 C3 0.3(3) . . . . ?
Fe1 C1 C2 C3 60.37(19) . . . . ?
C5 C1 C2 Fe1 -60.09(18) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
Fe1 C2 C3 C4 60.02(19) . . . . ?
C1 C2 C3 Fe1 -60.29(18) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
Fe1 C3 C4 C5 59.64(17) . . . . ?
C2 C3 C4 Fe1 -59.48(18) . . . . ?
C2 C1 C5 C4 -0.2(3) . . . . ?
Fe1 C1 C5 C4 -60.19(17) . . . . ?
C2 C1 C5 Fe1 60.00(18) . . . . ?
C3 C4 C5 C1 0.0(3) . . . . ?
Fe1 C4 C5 C1 59.84(17) . . . . ?
C3 C4 C5 Fe1 -59.83(17) . . . . ?
C10 C6 C7 C11 -179.93(19) . . . . ?
C6 C6 C7 C11 0.7(4) 13_665 . . . ?
Fe1 C6 C7 C11 121.0(2) . . . . ?
C10 C6 C7 C8 0.1(2) . . . . ?
C6 C6 C7 C8 -179.3(2) 13_665 . . . ?
Fe1 C6 C7 C8 -59.00(13) . . . . ?
C10 C6 C7 Fe1 59.10(13) . . . . ?
C6 C6 C7 Fe1 -120.3(2) 13_665 . . . ?
C11 C7 C8 C9 179.88(18) . . . . ?
C6 C7 C8 C9 -0.1(2) . . . . ?
Fe1 C7 C8 C9 -59.43(14) . . . . ?
C11 C7 C8 Fe1 -120.69(19) . . . . ?
C6 C7 C8 Fe1 59.28(13) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
Fe1 C8 C9 C10 -58.91(15) . . . . ?
C7 C8 C9 Fe1 59.06(14) . . . . ?
C8 C9 C10 C6 -0.1(2) . . . . ?
Fe1 C9 C10 C6 -59.05(14) . . . . ?
C8 C9 C10 Fe1 58.97(15) . . . . ?
C7 C6 C10 C9 0.0(2) . . . . ?
C6 C6 C10 C9 179.4(2) 13_665 . . . ?
Fe1 C6 C10 C9 58.98(14) . . . . ?
C7 C6 C10 Fe1 -59.00(13) . . . . ?
C6 C6 C10 Fe1 120.4(2) 13_665 . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_exp_133_autored
_database_code_depnum_ccdc_archive 'CCDC 2539760'
loop_
_audit_author_name
_audit_author_address
'takahiro sawano'
;Shimane University
Japan
;
_audit_update_record             
;
2026-03-23 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_audit_creation_date             2026-03-08
_audit_creation_method           
;
Olex2 1.5-ac7-018
(compiled 2025.08.06 svn.rb7424aed for Rigaku Oxford Diffraction, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H18 Fe2)'
_chemical_formula_sum            'C48 H36 Fe4'
_chemical_formula_weight         836.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H18Fe2
_chemical_oxdiff_usercomment     Fc-meso-H-Diyne
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'
Fe Fe -1.1336 3.1974 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4082(3)
_cell_length_b                   9.7583(3)
_cell_length_c                   10.7276(3)
_cell_angle_alpha                68.526(3)
_cell_angle_beta                 80.000(2)
_cell_angle_gamma                79.600(3)
_cell_volume                     895.21(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5973
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.8640
_cell_measurement_theta_min      4.7840
_shelx_estimated_absorpt_T_max   0.463
_shelx_estimated_absorpt_T_min   0.216
_exptl_absorpt_coefficient_mu    12.996
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.128a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             428
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 3 6 0.0358
3 2 -4 0.0838
-4 -2 -6 0.0583
-4 -2 4 0.0486
1 6 0 0.0597
-1 -6 0 0.0559
0 5 5 0.0285
-2 2 -5 0.0590
-4 3 1 0.0500
4 -4 -2 0.0589
0 -5 -5 0.0411
2 -2 5 0.0358
3 -4 -5 0.0519
-4 -1 -5 0.0569
5 0 5 0.0316
-4 -1 -6 0.0523
-2 -4 2 0.0467

_exptl_crystal_preparation       Recrystalization
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.4487 2.5249 5.5719 0.5359 0.0470 0.8430
3.4924 2.0786 -3.8363 0.8313 0.0643 -0.5520
-3.5337 -1.9839 -6.2703 -0.3334 -0.0312 -0.9423
-3.6774 -2.1836 3.6033 -0.8535 -0.0663 0.5168
1.0874 5.9768 0.2808 0.5142 0.8410 -0.1684
-1.0654 -5.9548 -0.2067 -0.5133 -0.8393 0.1791
-0.2129 5.1644 5.4680 0.0171 0.8053 0.5926
-2.3925 2.2809 -4.6425 0.0169 0.5393 -0.8420
-4.4242 3.4656 0.6826 -0.4718 0.8669 -0.1611
4.1420 -3.6856 -1.9393 0.4787 -0.8777 -0.0231
0.2731 -5.2712 -5.3031 -0.0229 -0.8266 -0.5623
2.4353 -2.2500 4.6504 -0.0091 -0.5377 0.8431
2.7602 -3.6840 -4.8096 0.4167 -0.7692 -0.4844
-4.1551 -0.6082 -5.4709 -0.3797 0.2268 -0.8969
4.6437 0.4803 4.9315 0.4703 -0.2825 0.8361
-3.5781 -0.8913 -6.0026 -0.2859 0.1405 -0.9479
-2.3655 -4.3901 2.3402 -0.7339 -0.5038 0.4556

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10034
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.813
_diffrn_reflns_theta_min         4.460
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    104.00 178.00   0.50    0.46    --  113.25  24.00  84.00  148
  2  ω    135.00 160.00   0.50    0.46    --  113.25  38.00 -30.00   50
  3  ω     51.00 109.00   0.50    0.11    --   48.61  24.00  84.00  116
  4  ω     46.00  74.00   0.50    0.11    --   48.61-125.00 120.00   56
  5  ω     79.00 104.00   0.50    0.46    --  113.25-125.00 -30.00   50
  6  ω     43.00  75.00   0.50    0.46    --  113.25-125.00 -30.00   64
  7  ω     42.00 106.00   0.50    0.46    --  113.25 -99.00-180.00  128
  8  ω     49.00 106.00   0.50    0.46    --  113.25 -99.00-120.00  114
  9  ω     54.00  80.00   0.50    0.46    --  113.25 -99.00 -90.00   52
 10  ω     42.00 106.00   0.50    0.46    --  113.25 -99.00 -30.00  128
 11  ω     79.00 105.00   0.50    0.46    --  113.25 -99.00   0.00   52
 12  ω     42.00 105.00   0.50    0.46    --  113.25 -99.00  30.00  126
 13  ω     67.00 106.00   0.50    0.46    --  113.25 -99.00  90.00   78
 14  ω     64.00  99.00   0.50    0.46    --  113.25 -99.00 150.00   70
 15  ω    -14.00  11.00   0.50    0.11    --   48.61 -19.00 120.00   50
 16  ω    -20.00   5.00   0.50    0.11    --   48.61 -24.00 -79.00   50
 17  ω      5.00  71.00   0.50    0.11    --   48.61 -77.00-120.00  132
 18  ω    -48.00 -22.00   0.50    0.46    --  -91.75  57.00-150.00   52
 19  ω    -64.00 -19.00   0.50    0.46    --  -91.75  57.00 120.00   90
 20  ω    -65.00 -28.00   0.50    0.46    --  -91.75  57.00  90.00   74
 21  ω    -61.00 -24.00   0.50    0.46    --  -91.75  57.00  60.00   74
 22  ω    -22.00  15.00   0.50    0.11    --  -48.61  24.00  84.00   74
 23  ω    -66.00 -23.00   0.50    0.46    --  -91.75  57.00 150.00   86
 24  ω    -65.00 -32.00   0.50    0.46    --  -91.75 125.00  90.00   66
 25  ω    -70.00 -26.00   0.50    0.11    --  -48.61 -77.00-150.00   88
 26  ω   -113.00 -87.00   0.50    0.11    --  -48.61 -77.00-150.00   52
 27  ω   -123.00 -36.00   0.50    0.11    --  -48.61 -24.00 -79.00  174
 28  ω    -85.00 -19.00   0.50    0.46    --  -91.75 125.00 150.00  132
 29  ω   -150.00 -84.00   0.50    0.46    --  -91.75 -24.00 -79.00  132
 30  ω   -158.00 -79.00   0.50    0.46    --  -91.75 -38.00 -30.00  158
 31  ω   -165.00-100.00   0.50    0.46    --  -91.75 -38.00-120.00  130
 32  ω   -162.00-135.00   0.50    0.46    --  -91.75 -38.00-150.00   54
 33  ω   -128.00 -78.00   0.50    0.46    --  -91.75 -38.00-150.00  100
 34  ω   -128.00 -95.00   0.50    0.46    --  -91.75 -99.00-150.00   66
 35  ω   -156.00-131.00   0.50    0.46    --  -91.75 -99.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1472573000
_diffrn_orient_matrix_UB_12      0.0615585000
_diffrn_orient_matrix_UB_13      -0.0492885000
_diffrn_orient_matrix_UB_21      -0.0751834000
_diffrn_orient_matrix_UB_22      0.1544542000
_diffrn_orient_matrix_UB_23      -0.0015269000
_diffrn_orient_matrix_UB_31      0.0276983000
_diffrn_orient_matrix_UB_32      -0.0401404000
_diffrn_orient_matrix_UB_33      0.1473641000
_diffrn_oxdiff_digest_hkl        
;
43ec7a1864ed7c697acbaca8fd77897752cec2
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name exp_133.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3338
_reflns_number_total             3576
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.128a 64-bit (release 04-11-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.128a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3576
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+0.7367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0759
_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:
 C003(H003), C007(H007), C008(H008), C009(H009), C00A(H00A), C00C(H00C),
 C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N)
2.b :
 C00Q(H00Q)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.80853(3) 0.22831(3) 0.95867(3) 0.01802(10) Uani 1 1 d . . . . .
Fe02 Fe 0.37472(3) 0.27354(3) 0.54272(3) 0.01789(10) Uani 1 1 d . . . . .
C003 C 0.3276(2) 0.1133(2) 0.4793(2) 0.0234(4) Uani 1 1 d . . . . .
H003 H 0.364120 0.010724 0.509917 0.028 Uiso 1 1 calc R U . . .
C004 C 0.4874(2) 0.4293(2) 0.5536(2) 0.0220(4) Uani 1 1 d . . . . .
C005 C 0.9866(2) 0.0745(2) 0.9503(2) 0.0218(4) Uani 1 1 d . . . . .
C006 C 0.5795(2) 0.2881(2) 0.5752(2) 0.0222(4) Uani 1 1 d . . . . .
C007 C 0.3032(2) 0.3640(2) 0.3572(2) 0.0244(4) Uani 1 1 d . . . . .
H007 H 0.320685 0.458023 0.292009 0.029 Uiso 1 1 calc R U . . .
C008 C 0.6619(2) 0.3857(3) 1.0131(2) 0.0269(5) Uani 1 1 d . . . . .
H008 H 0.666858 0.489444 0.981171 0.032 Uiso 1 1 calc R U . . .
C009 C 0.3932(2) 0.2263(3) 0.3698(2) 0.0235(4) Uani 1 1 d . . . . .
H009 H 0.481434 0.212510 0.314802 0.028 Uiso 1 1 calc R U . . .
C00A C 0.5118(3) 0.1785(3) 0.6896(2) 0.0253(5) Uani 1 1 d . . . . .
H00A H 0.547987 0.076224 0.725500 0.030 Uiso 1 1 calc R U . . .
C00B C 1.0285(2) 0.2104(3) 0.9513(2) 0.0251(5) Uani 1 1 d . . . . .
C00C C 0.1825(2) 0.3355(3) 0.4595(2) 0.0259(5) Uani 1 1 d . . . . .
H00C H 0.105379 0.407208 0.474705 0.031 Uiso 1 1 calc R U . . .
C00D C 0.1979(2) 0.1804(2) 0.5351(2) 0.0239(4) Uani 1 1 d . . . . .
H00D H 0.132866 0.130654 0.609711 0.029 Uiso 1 1 calc R U . . .
C00E C 0.3660(3) 0.4028(3) 0.6571(2) 0.0260(5) Uani 1 1 d . . . . .
H00E H 0.287908 0.475325 0.668887 0.031 Uiso 1 1 calc R U . . .
C00F C 0.9787(2) 0.3309(3) 0.8358(2) 0.0274(5) Uani 1 1 d . . . . .
H00F H 0.991211 0.432253 0.811671 0.033 Uiso 1 1 calc R U . . .
C00G C 0.6915(3) 0.1368(3) 1.1403(2) 0.0297(5) Uani 1 1 d . . . . .
H00G H 0.719745 0.045101 1.207830 0.036 Uiso 1 1 calc R U . . .
C00H C 0.5918(2) 0.3107(3) 0.9555(2) 0.0274(5) Uani 1 1 d . . . . .
H00H H 0.541640 0.355372 0.877881 0.033 Uiso 1 1 calc R U . . .
C00I C 0.9078(3) 0.2718(3) 0.7647(2) 0.0271(5) Uani 1 1 d . . . . .
H00I H 0.864547 0.326905 0.684308 0.032 Uiso 1 1 calc R U . . .
C00J C 0.3820(3) 0.2496(3) 0.7393(2) 0.0280(5) Uani 1 1 d . . . . .
H00J H 0.316366 0.203119 0.814889 0.034 Uiso 1 1 calc R U . . .
C00K C 0.7239(3) 0.2781(3) 1.1275(2) 0.0292(5) Uani 1 1 d . . . . .
H00K H 0.777527 0.297661 1.185091 0.035 Uiso 1 1 calc R U . . .
C00L C 0.7173(3) 0.2568(3) 0.5022(2) 0.0266(5) Uani 1 1 d . . . . .
C00M C 0.6093(3) 0.1568(3) 1.0340(2) 0.0290(5) Uani 1 1 d . . . . .
H00M H 0.572659 0.080773 1.018235 0.035 Uiso 1 1 calc R U . . .
C00N C 0.9120(3) 0.1158(3) 0.8336(2) 0.0266(5) Uani 1 1 d . . . . .
H00N H 0.871950 0.049826 0.806540 0.032 Uiso 1 1 calc R U . . .
C00O C 0.8356(3) 0.2248(3) 0.4498(3) 0.0334(5) Uani 1 1 d . . . . .
C00P C 1.1032(3) 0.2266(3) 1.0503(3) 0.0345(5) Uani 1 1 d . . . . .
C00Q C 1.1679(4) 0.2430(3) 1.1288(3) 0.0502(8) Uani 1 1 d . . . . .
H00Q H 1.219555 0.256091 1.191406 0.060 Uiso 1 1 calc R U . . .
H00O H 0.934(4) 0.204(4) 0.403(3) 0.053(9) Uiso 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
Fe01 C005 2.051(2) . ?
Fe01 C008 2.053(2) . ?
Fe01 C00B 2.035(2) . ?
Fe01 C00F 2.045(2) . ?
Fe01 C00G 2.035(2) . ?
Fe01 C00H 2.054(2) . ?
Fe01 C00I 2.050(2) . ?
Fe01 C00K 2.038(2) . ?
Fe01 C00M 2.046(2) . ?
Fe01 C00N 2.048(2) . ?
Fe02 C003 2.058(2) . ?
Fe02 C004 2.050(2) . ?
Fe02 C006 2.055(2) . ?
Fe02 C007 2.039(2) . ?
Fe02 C009 2.042(2) . ?
Fe02 C00A 2.052(2) . ?
Fe02 C00C 2.050(2) . ?
Fe02 C00D 2.061(2) . ?
Fe02 C00E 2.041(2) . ?
Fe02 C00J 2.047(2) . ?
C003 C009 1.422(3) . ?
C003 C00D 1.422(3) . ?
C004 C004 1.464(4) 2_666 ?
C004 C006 1.452(3) . ?
C004 C00E 1.435(3) . ?
C005 C005 1.464(4) 2_757 ?
C005 C00B 1.455(3) . ?
C005 C00N 1.434(3) . ?
C006 C00A 1.439(3) . ?
C006 C00L 1.438(3) . ?
C007 C009 1.427(3) . ?
C007 C00C 1.425(3) . ?
C008 C00H 1.413(3) . ?
C008 C00K 1.426(3) . ?
C00A C00J 1.412(3) . ?
C00B C00F 1.440(3) . ?
C00B C00P 1.438(3) . ?
C00C C00D 1.425(3) . ?
C00E C00J 1.427(3) . ?
C00F C00I 1.413(4) . ?
C00G C00K 1.418(4) . ?
C00G C00M 1.423(3) . ?
C00H C00M 1.423(3) . ?
C00I C00N 1.425(3) . ?
C00L C00O 1.199(4) . ?
C00P C00Q 1.190(4) . ?

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
C005 Fe01 C008 162.29(9) . . ?
C005 Fe01 C00H 154.78(10) . . ?
C008 Fe01 C00H 40.27(10) . . ?
C00B Fe01 C005 41.70(9) . . ?
C00B Fe01 C008 125.14(10) . . ?
C00B Fe01 C00F 41.34(9) . . ?
C00B Fe01 C00H 163.04(10) . . ?
C00B Fe01 C00I 68.75(9) . . ?
C00B Fe01 C00K 105.90(10) . . ?
C00B Fe01 C00M 153.83(9) . . ?
C00B Fe01 C00N 69.01(9) . . ?
C00F Fe01 C005 69.78(9) . . ?
C00F Fe01 C008 107.96(9) . . ?
C00F Fe01 C00H 126.42(9) . . ?
C00F Fe01 C00I 40.37(10) . . ?
C00F Fe01 C00M 163.81(10) . . ?
C00F Fe01 C00N 68.60(10) . . ?
C00G Fe01 C005 105.40(9) . . ?
C00G Fe01 C008 68.55(9) . . ?
C00G Fe01 C00B 118.21(10) . . ?
C00G Fe01 C00F 154.06(10) . . ?
C00G Fe01 C00H 68.52(9) . . ?
C00G Fe01 C00I 163.44(10) . . ?
C00G Fe01 C00K 40.75(10) . . ?
C00G Fe01 C00M 40.82(10) . . ?
C00G Fe01 C00N 125.22(10) . . ?
C00I Fe01 C005 69.09(8) . . ?
C00I Fe01 C008 121.27(9) . . ?
C00I Fe01 C00H 109.42(9) . . ?
C00K Fe01 C005 123.98(9) . . ?
C00K Fe01 C008 40.79(10) . . ?
C00K Fe01 C00F 119.68(10) . . ?
C00K Fe01 C00H 68.28(10) . . ?
C00K Fe01 C00I 155.17(10) . . ?
C00K Fe01 C00M 68.43(10) . . ?
C00K Fe01 C00N 162.07(10) . . ?
C00M Fe01 C005 118.86(9) . . ?
C00M Fe01 C008 68.18(10) . . ?
C00M Fe01 C00H 40.63(9) . . ?
C00M Fe01 C00I 126.99(10) . . ?
C00M Fe01 C00N 108.11(10) . . ?
C00N Fe01 C005 40.95(8) . . ?
C00N Fe01 C008 155.93(9) . . ?
C00N Fe01 C00H 121.37(10) . . ?
C00N Fe01 C00I 40.68(9) . . ?
C003 Fe02 C00D 40.38(9) . . ?
C004 Fe02 C003 158.51(9) . . ?
C004 Fe02 C006 41.43(9) . . ?
C004 Fe02 C00A 69.53(9) . . ?
C004 Fe02 C00D 158.01(9) . . ?
C006 Fe02 C003 123.88(9) . . ?
C006 Fe02 C00D 159.63(9) . . ?
C007 Fe02 C003 68.42(9) . . ?
C007 Fe02 C004 104.82(9) . . ?
C007 Fe02 C006 122.83(9) . . ?
C007 Fe02 C009 40.94(9) . . ?
C007 Fe02 C00A 160.73(9) . . ?
C007 Fe02 C00C 40.78(9) . . ?
C007 Fe02 C00D 68.44(9) . . ?
C007 Fe02 C00E 119.96(9) . . ?
C007 Fe02 C00J 156.55(10) . . ?
C009 Fe02 C003 40.59(9) . . ?
C009 Fe02 C004 121.12(9) . . ?
C009 Fe02 C006 108.01(9) . . ?
C009 Fe02 C00A 125.15(9) . . ?
C009 Fe02 C00C 68.60(9) . . ?
C009 Fe02 C00D 68.33(9) . . ?
C009 Fe02 C00J 161.37(10) . . ?
C00A Fe02 C003 109.77(9) . . ?
C00A Fe02 C006 41.03(8) . . ?
C00A Fe02 C00D 123.50(9) . . ?
C00C Fe02 C003 68.18(9) . . ?
C00C Fe02 C004 120.84(9) . . ?
C00C Fe02 C006 158.61(9) . . ?
C00C Fe02 C00A 157.93(9) . . ?
C00C Fe02 C00D 40.57(9) . . ?
C00E Fe02 C003 160.09(9) . . ?
C00E Fe02 C004 41.07(8) . . ?
C00E Fe02 C006 68.80(9) . . ?
C00E Fe02 C009 156.66(9) . . ?
C00E Fe02 C00A 68.57(10) . . ?
C00E Fe02 C00C 105.52(10) . . ?
C00E Fe02 C00D 122.74(9) . . ?
C00E Fe02 C00J 40.86(9) . . ?
C00J Fe02 C003 125.04(9) . . ?
C00J Fe02 C004 69.19(8) . . ?
C00J Fe02 C006 68.47(9) . . ?
C00J Fe02 C00A 40.30(10) . . ?
C00J Fe02 C00C 121.52(10) . . ?
C00J Fe02 C00D 108.22(9) . . ?
C009 C003 Fe02 69.08(12) . . ?
C00D C003 Fe02 69.91(12) . . ?
C00D C003 C009 108.22(19) . . ?
C004 C004 Fe02 125.8(2) 2_666 . ?
C006 C004 Fe02 69.45(12) . . ?
C006 C004 C004 126.7(3) . 2_666 ?
C00E C004 Fe02 69.10(12) . . ?
C00E C004 C004 126.7(3) . 2_666 ?
C00E C004 C006 106.54(18) . . ?
C005 C005 Fe01 126.1(2) 2_757 . ?
C00B C005 Fe01 68.57(12) . . ?
C00B C005 C005 126.8(2) . 2_757 ?
C00N C005 Fe01 69.42(12) . . ?
C00N C005 C005 126.8(3) . 2_757 ?
C00N C005 C00B 106.42(19) . . ?
C004 C006 Fe02 69.13(12) . . ?
C00A C006 Fe02 69.38(12) . . ?
C00A C006 C004 108.01(19) . . ?
C00L C006 Fe02 128.63(16) . . ?
C00L C006 C004 128.4(2) . . ?
C00L C006 C00A 123.5(2) . . ?
C009 C007 Fe02 69.62(12) . . ?
C00C C007 Fe02 70.01(13) . . ?
C00C C007 C009 107.90(19) . . ?
C00H C008 Fe01 69.91(13) . . ?
C00H C008 C00K 108.0(2) . . ?
C00K C008 Fe01 69.05(12) . . ?
C003 C009 Fe02 70.34(12) . . ?
C003 C009 C007 107.92(19) . . ?
C007 C009 Fe02 69.43(12) . . ?
C006 C00A Fe02 69.60(12) . . ?
C00J C00A Fe02 69.68(13) . . ?
C00J C00A C006 108.1(2) . . ?
C005 C00B Fe01 69.73(12) . . ?
C00F C00B Fe01 69.70(13) . . ?
C00F C00B C005 108.1(2) . . ?
C00P C00B Fe01 125.03(17) . . ?
C00P C00B C005 127.3(2) . . ?
C00P C00B C00F 124.6(2) . . ?
C007 C00C Fe02 69.21(12) . . ?
C007 C00C C00D 108.01(19) . . ?
C00D C00C Fe02 70.13(13) . . ?
C003 C00D Fe02 69.71(12) . . ?
C003 C00D C00C 107.95(19) . . ?
C00C C00D Fe02 69.29(13) . . ?
C004 C00E Fe02 69.83(12) . . ?
C00J C00E Fe02 69.82(12) . . ?
C00J C00E C004 108.8(2) . . ?
C00B C00F Fe01 68.97(13) . . ?
C00I C00F Fe01 70.01(13) . . ?
C00I C00F C00B 107.9(2) . . ?
C00K C00G Fe01 69.74(13) . . ?
C00K C00G C00M 107.9(2) . . ?
C00M C00G Fe01 70.00(13) . . ?
C008 C00H Fe01 69.82(13) . . ?
C008 C00H C00M 108.1(2) . . ?
C00M C00H Fe01 69.38(13) . . ?
C00F C00I Fe01 69.61(13) . . ?
C00F C00I C00N 108.73(19) . . ?
C00N C00I Fe01 69.58(12) . . ?
C00A C00J Fe02 70.03(12) . . ?
C00A C00J C00E 108.60(19) . . ?
C00E C00J Fe02 69.32(12) . . ?
C008 C00K Fe01 70.16(12) . . ?
C00G C00K Fe01 69.51(13) . . ?
C00G C00K C008 108.1(2) . . ?
C00O C00L C006 175.4(3) . . ?
C00G C00M Fe01 69.18(13) . . ?
C00G C00M C00H 107.9(2) . . ?
C00H C00M Fe01 69.99(13) . . ?
C005 C00N Fe01 69.63(12) . . ?
C00I C00N Fe01 69.74(12) . . ?
C00I C00N C005 108.9(2) . . ?
C00Q C00P C00B 177.8(3) . . ?

_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 1.235
_oxdiff_exptl_absorpt_empirical_full_min 0.834
