# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_853005
_database_code_depnum_ccdc_archive 'CCDC 2475683'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2025-07-24 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_audit_creation_date             2024-05-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 Fe N4 O2'
_chemical_formula_sum            'C24 H22 Fe N4 O2'
_chemical_formula_weight         454.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H22FeN4O2
_chemical_oxdiff_usercomment     853005
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.88798(12)
_cell_length_b                   11.87134(7)
_cell_length_c                   20.52860(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4115.63(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    26454
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.8790
_cell_measurement_theta_min      4.3110
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.360
_exptl_absorpt_coefficient_mu    6.118
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.117a (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            red
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 0 0.0637
-2 2 1 0.0857
2 -2 -1 0.0709
2 1 0 0.0679
-1 0 0 0.0359
1 0 0 0.0403
0 0 -1 0.0210
0 0 1 0.0095

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
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
-1.9980 -0.9992 0.0010 0.1502 -0.1427 -0.0842
-1.9983 1.9990 0.9977 0.1328 -0.0319 0.2958
1.9983 -1.9990 -0.9977 -0.1328 0.0319 -0.2958
1.9980 0.9992 -0.0010 -0.1502 0.1427 0.0842
-0.9990 0.0001 0.0001 0.0636 -0.0619 0.0210
0.9990 -0.0001 -0.0001 -0.0636 0.0619 -0.0210
0.0001 0.0000 -0.9990 -0.0520 -0.0540 -0.0015
-0.0001 -0.0000 0.9990 0.0520 0.0540 0.0015

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53108
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.015
_diffrn_reflns_theta_min         4.307
_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 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00  -8.00   0.50    3.50    --  -42.78 -17.00-123.00  228
  2  ω   -115.00 -69.00   0.50    3.50    --  -42.78-132.00-168.00   92
  3  ω     42.00 104.00   0.50    3.50    --   42.78-138.00  15.00  124
  4  ω     21.00  85.00   0.50    3.50    --   42.78-108.00  87.00  128
  5  ω    -91.00 -24.00   0.50   14.00    --  -96.00 132.00 -99.00  134
  6  ω    -95.00 -22.00   0.50   14.00    --  -96.00 138.00  76.00  146
  7  ω   -177.00-109.00   0.50   14.00    --  -96.00 -17.00-123.00  136
  8  ω    -52.00 -27.00   0.50   14.00    --  -96.00 108.00-176.00   50
  9  ω     76.00 101.00   0.50   14.00    --  117.50-108.00  87.00   50
 10  ω    125.00 150.00   0.50   14.00    --  117.50 108.00-176.00   50
 11  ω     89.00 132.00   0.50   14.00    --  117.50 138.00  76.00   86
 12  ω     81.00 117.00   0.50   14.00    --  117.50-132.00-168.00   72
 13  ω     81.00 178.00   0.50   14.00    --  117.50  17.00  45.00  194
 14  ω    -25.00  36.00   0.50    3.50    --  -42.78  19.00-180.00  122
 15  ω     13.00  41.00   0.50    3.50    --   42.78  91.00  84.64   56
 16  ω     44.00  90.00   0.50   14.00    --  117.50 -95.00  30.00   92
 17  ω     47.00  73.00   0.50   14.00    --  117.50 -77.00  90.00   52
 18  ω     65.00  90.00   0.50   14.00    --  117.50-125.00  30.00   50
 19  ω     46.00  71.00   0.50   14.00    --  117.50 -61.00  30.00   50
 20  ω     61.00 104.00   0.50   14.00    --  117.50 -95.00  90.00   86
 21  ω    115.00 151.00   0.50   14.00    --  117.50 -86.00  42.22   72
 22  ω     49.00  87.00   0.50   14.00    --  117.50-125.00-150.00   76
 23  ω     44.00  69.00   0.50   14.00    --  117.50 -61.00-180.00   50
 24  ω     97.00 129.00   0.50   14.00    --  117.50  30.00  60.00   64
 25  ω    146.00 172.00   0.50   14.00    --  117.50  30.00  60.00   52
 26  ω     47.00  72.00   0.50   14.00    --  117.50-125.00  90.00   50
 27  ω     97.00 172.00   0.50   14.00    --  117.50  61.00  90.00  150
 28  ω     75.00 100.00   0.50   14.00    --  117.50 -95.00-150.00   50
 29  ω     45.00  71.00   0.50   14.00    --  117.50 -86.00  42.22   52
 30  ω     92.00 144.00   0.50   14.00    --  117.50  77.00 150.00  104
 31  ω    150.00 178.00   0.50   14.00    --  117.50  77.00 150.00   56
 32  ω     78.00 104.00   0.50   14.00    --  117.50   0.00 -30.00   52
 33  ω    136.00 178.00   0.50   14.00    --  117.50   0.00 -30.00   84
 34  ω     96.00 121.00   0.50   14.00    --  117.50 125.00  90.00   50
 35  ω     44.00  69.00   0.50   14.00    --  117.50 -77.00   0.00   50
 36  ω     73.00  99.00   0.50   14.00    --  117.50 -77.00   0.00   52
 37  ω    107.00 149.00   0.50   14.00    --  117.50 -82.00 102.99   84
 38  ω     44.00  77.00   0.50   14.00    --  117.50 -95.00 -90.00   66
 39  ω     59.00  92.00   0.50   14.00    --  117.50 -77.00  30.00   66
 40  ω     44.00 105.00   0.50   14.00    --  117.50 -77.00 -90.00  122
 41  ω    123.00 174.00   0.50   14.00    --  117.50 125.00 -90.00  102
 42  ω     89.00 121.00   0.50   14.00    --  117.50  77.00  30.00   64
 43  ω    126.00 152.00   0.50   14.00    --  117.50  77.00  30.00   52
 44  ω     44.00  71.00   0.50   14.00    --  117.50 -61.00 -90.00   54
 45  ω     45.00  88.00   0.50   14.00    --  117.50 -95.00 120.00   86
 46  ω     59.00  85.00   0.50   14.00    --  117.50-125.00-180.00   52
 47  ω     64.00  90.00   0.50   14.00    --  117.50 -88.00  96.46   52
 48  ω     98.00 129.00   0.50   14.00    --  117.50 -88.00  96.46   62
 49  ω     73.00  98.00   0.50   14.00    --  117.50 -77.00-150.00   50
 50  ω     72.00 104.00   0.50   14.00    --  117.50 -77.00 -60.00   64
 51  ω     44.00  81.00   0.50   14.00    --  117.50 -95.00-180.00   74
 52  ω     52.00  78.00   0.50   14.00    --  117.50 -95.00 -60.00   52
 53  ω     57.00  83.00   0.50   14.00    --  117.50-125.00 -30.00   52
 54  ω     58.00 111.00   0.50   14.00    --  117.50   7.00  52.95  106
 55  ω    131.00 165.00   0.50   14.00    --  117.50 125.00-120.00   68
 56  ω     44.00  69.00   0.50   14.00    --  117.50 -61.00   0.00   50
 57  ω    114.00 140.00   0.50   14.00    --  117.50 125.00 150.00   52
 58  ω     95.00 120.00   0.50   14.00    --  117.50  61.00-150.00   50
 59  ω    101.00 127.00   0.50   14.00    --  117.50  61.00 -60.00   52
 60  ω     44.00  83.00   0.50   14.00    --  117.50 -86.00  11.73   78
 61  ω    126.00 151.00   0.50   14.00    --  117.50 -86.00  11.73   50
 62  ω     53.00  79.00   0.50   14.00    --  117.50  11.00  30.36   52
 63  ω     44.00  69.00   0.50   14.00    --  117.50 -61.00-120.00   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      -0.0636093000
_diffrn_orient_matrix_UB_12      -0.0231178000
_diffrn_orient_matrix_UB_13      0.0520611000
_diffrn_orient_matrix_UB_21      0.0619445000
_diffrn_orient_matrix_UB_22      0.0189717000
_diffrn_orient_matrix_UB_23      0.0540488000
_diffrn_orient_matrix_UB_31      -0.0209748000
_diffrn_orient_matrix_UB_32      0.1262402000
_diffrn_orient_matrix_UB_33      0.0015028000
_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                4141
_reflns_number_total             4470
_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 1.171.43.117a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.117a 64-bit (release 26-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.117a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+1.5433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0896
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.66529(2) 1.00115(2) 0.59641(2) 0.01736(9) Uani 1 1 d . . . . .
O1 O 0.76091(6) 0.34127(8) 0.36788(5) 0.0219(2) Uani 1 1 d . . . . .
H1 H 0.7285(12) 0.3985(16) 0.3828(9) 0.026 Uiso 1 1 d . U . . .
O2 O 0.58379(6) 0.46236(9) 0.45711(5) 0.0225(2) Uani 1 1 d . . . . .
N1 N 0.70847(7) 0.53829(9) 0.38978(5) 0.0174(2) Uani 1 1 d . . . . .
N2 N 0.66300(7) 0.60920(10) 0.42665(6) 0.0187(2) Uani 1 1 d . . . . .
H2 H 0.6718(10) 0.6786(17) 0.4293(9) 0.022 Uiso 1 1 d . U . . .
N3 N 0.56208(7) 0.63618(10) 0.50029(6) 0.0194(2) Uani 1 1 d . . . . .
H3 H 0.5192(12) 0.6134(16) 0.5178(9) 0.023 Uiso 1 1 d . U . . .
N4 N 0.58479(6) 0.74867(9) 0.49932(5) 0.0181(2) Uani 1 1 d . . . . .
C1 C 0.81347(8) 0.39141(11) 0.32688(6) 0.0185(3) Uani 1 1 d . . . . .
C2 C 0.81686(9) 0.50771(10) 0.31884(7) 0.0163(3) Uani 1 1 d . . . . .
C3 C 0.87162(8) 0.55456(11) 0.27241(6) 0.0170(2) Uani 1 1 d . . . . .
C4 C 0.87493(8) 0.67124(11) 0.25763(7) 0.0193(3) Uani 1 1 d . . . . .
H4 H 0.841726 0.722248 0.280549 0.023 Uiso 1 1 calc R U . . .
C5 C 0.92539(8) 0.71140(12) 0.21073(7) 0.0230(3) Uani 1 1 d . . . . .
H5 H 0.925991 0.789678 0.201129 0.028 Uiso 1 1 calc R U . . .
C6 C 0.97632(8) 0.63837(14) 0.17656(7) 0.0257(3) Uani 1 1 d . . . . .
H6 H 1.011140 0.667325 0.144307 0.031 Uiso 1 1 calc R U . . .
C7 C 0.97540(9) 0.52547(14) 0.19006(7) 0.0242(3) Uani 1 1 d . . . . .
H7 H 1.010361 0.476394 0.167501 0.029 Uiso 1 1 calc R U . . .
C8 C 0.92275(8) 0.48094(12) 0.23742(7) 0.0200(3) Uani 1 1 d . . . . .
C9 C 0.91777(8) 0.36328(13) 0.24887(7) 0.0232(3) Uani 1 1 d . . . . .
H9 H 0.952150 0.313937 0.225905 0.028 Uiso 1 1 calc R U . . .
C10 C 0.86472(9) 0.31936(12) 0.29213(7) 0.0226(3) Uani 1 1 d . . . . .
H10 H 0.862308 0.240254 0.298835 0.027 Uiso 1 1 calc R U . . .
C11 C 0.76524(7) 0.58135(10) 0.35619(6) 0.0165(2) Uani 1 1 d . . . . .
H11 H 0.773325 0.660545 0.355816 0.020 Uiso 1 1 calc R U . . .
C12 C 0.60155(8) 0.56280(11) 0.46102(6) 0.0177(3) Uani 1 1 d . . . . .
C13 C 0.55310(7) 0.81496(11) 0.54168(6) 0.0174(2) Uani 1 1 d . . . . .
C14 C 0.49338(9) 0.77957(13) 0.59189(7) 0.0246(3) Uani 1 1 d . . . . .
H14A H 0.492227 0.835044 0.627232 0.037 Uiso 1 1 calc R U . . .
H14B H 0.508043 0.705721 0.609482 0.037 Uiso 1 1 calc R U . . .
H14C H 0.440888 0.774863 0.571714 0.037 Uiso 1 1 calc R U . . .
C15 C 0.57859(8) 0.93303(11) 0.53940(6) 0.0174(2) Uani 1 1 d . . . . .
C16 C 0.54752(8) 1.02501(12) 0.57723(7) 0.0192(3) Uani 1 1 d . . . . .
H16 H 0.503331 1.020546 0.609556 0.023 Uiso 1 1 calc R U . . .
C17 C 0.59128(8) 1.12341(11) 0.56060(7) 0.0212(3) Uani 1 1 d . . . . .
H17 H 0.583447 1.200154 0.579620 0.025 Uiso 1 1 calc R U . . .
C18 C 0.64929(9) 1.09336(12) 0.51312(7) 0.0221(3) Uani 1 1 d . . . . .
H18 H 0.688907 1.145433 0.493027 0.027 Uiso 1 1 calc R U . . .
C19 C 0.64149(9) 0.97653(12) 0.49981(6) 0.0199(3) Uani 1 1 d . . . . .
H19 H 0.674550 0.932105 0.468615 0.024 Uiso 1 1 calc R U . . .
C20 C 0.70392(11) 0.87743(14) 0.65812(9) 0.0350(4) Uani 1 1 d . . . . .
H20 H 0.681878 0.799456 0.661385 0.042 Uiso 1 1 calc R U . . .
C21 C 0.67833(10) 0.97241(16) 0.69441(8) 0.0299(3) Uani 1 1 d . . . . .
H21 H 0.635007 0.973205 0.727613 0.036 Uiso 1 1 calc R U . . .
C22 C 0.72463(9) 1.06641(14) 0.67482(7) 0.0274(3) Uani 1 1 d . . . . .
H22 H 0.719602 1.144982 0.691893 0.033 Uiso 1 1 calc R U . . .
C23 C 0.77914(9) 1.02950(16) 0.62655(8) 0.0323(3) Uani 1 1 d . . . . .
H23 H 0.819277 1.077363 0.603823 0.039 Uiso 1 1 calc R U . . .
C24 C 0.76630(10) 0.91249(15) 0.61623(9) 0.0357(4) Uani 1 1 d . . . . .
H24 H 0.795854 0.863493 0.584948 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
Fe1 C15 2.0415(13) . ?
Fe1 C16 2.0473(14) . ?
Fe1 C17 2.0517(13) . ?
Fe1 C18 2.0481(14) . ?
Fe1 C19 2.0445(14) . ?
Fe1 C20 2.0463(15) . ?
Fe1 C21 2.0522(16) . ?
Fe1 C22 2.0483(14) . ?
Fe1 C23 2.0475(16) . ?
Fe1 C24 2.0452(15) . ?
O1 H1 0.93(2) . ?
O1 C1 1.3604(17) . ?
O2 C12 1.2321(17) . ?
N1 N2 1.3678(15) . ?
N1 C11 1.2868(17) . ?
N2 H2 0.84(2) . ?
N2 C12 1.3705(17) . ?
N3 H3 0.85(2) . ?
N3 N4 1.3895(15) . ?
N3 C12 1.3611(17) . ?
N4 C13 1.2893(17) . ?
C1 C2 1.3917(18) . ?
C1 C10 1.4105(19) . ?
C2 C3 1.4397(19) . ?
C2 C11 1.4535(18) . ?
C3 C4 1.4192(18) . ?
C3 C8 1.4230(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.3713(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.420(2) . ?
C8 C9 1.419(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.365(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C13 C14 1.5021(18) . ?
C13 C15 1.4670(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.4391(18) . ?
C15 C19 1.4337(19) . ?
C16 H16 1.0000 . ?
C16 C17 1.424(2) . ?
C17 H17 1.0000 . ?
C17 C18 1.427(2) . ?
C18 H18 1.0000 . ?
C18 C19 1.4197(19) . ?
C19 H19 1.0000 . ?
C20 H20 1.0000 . ?
C20 C21 1.419(3) . ?
C20 C24 1.422(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.421(2) . ?
C22 H22 1.0000 . ?
C22 C23 1.422(2) . ?
C23 H23 1.0000 . ?
C23 C24 1.422(2) . ?
C24 H24 1.0000 . ?

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
C15 Fe1 C16 41.22(5) . . ?
C15 Fe1 C17 68.77(5) . . ?
C15 Fe1 C18 68.81(6) . . ?
C15 Fe1 C19 41.08(5) . . ?
C15 Fe1 C20 107.42(6) . . ?
C15 Fe1 C21 124.97(6) . . ?
C15 Fe1 C22 162.04(6) . . ?
C15 Fe1 C23 155.76(6) . . ?
C15 Fe1 C24 120.56(6) . . ?
C16 Fe1 C17 40.65(6) . . ?
C16 Fe1 C18 68.73(6) . . ?
C16 Fe1 C21 108.41(6) . . ?
C16 Fe1 C22 125.04(6) . . ?
C16 Fe1 C23 161.37(7) . . ?
C17 Fe1 C21 122.29(7) . . ?
C18 Fe1 C17 40.74(6) . . ?
C18 Fe1 C21 157.12(7) . . ?
C18 Fe1 C22 121.22(6) . . ?
C19 Fe1 C16 69.03(6) . . ?
C19 Fe1 C17 68.51(6) . . ?
C19 Fe1 C18 40.60(5) . . ?
C19 Fe1 C20 124.10(7) . . ?
C19 Fe1 C21 161.47(7) . . ?
C19 Fe1 C22 155.86(6) . . ?
C19 Fe1 C23 120.08(7) . . ?
C19 Fe1 C24 106.47(7) . . ?
C20 Fe1 C16 121.88(7) . . ?
C20 Fe1 C17 157.48(7) . . ?
C20 Fe1 C18 160.48(7) . . ?
C20 Fe1 C21 40.51(7) . . ?
C20 Fe1 C22 68.22(6) . . ?
C20 Fe1 C23 68.38(7) . . ?
C22 Fe1 C17 108.18(6) . . ?
C22 Fe1 C21 40.54(7) . . ?
C23 Fe1 C17 124.33(7) . . ?
C23 Fe1 C18 106.75(7) . . ?
C23 Fe1 C21 68.31(7) . . ?
C23 Fe1 C22 40.62(7) . . ?
C24 Fe1 C16 156.89(7) . . ?
C24 Fe1 C17 160.64(7) . . ?
C24 Fe1 C18 123.45(7) . . ?
C24 Fe1 C20 40.68(8) . . ?
C24 Fe1 C21 68.28(7) . . ?
C24 Fe1 C22 68.30(6) . . ?
C24 Fe1 C23 40.65(7) . . ?
C1 O1 H1 105.6(12) . . ?
C11 N1 N2 118.05(11) . . ?
N1 N2 H2 122.8(12) . . ?
N1 N2 C12 117.56(11) . . ?
C12 N2 H2 119.7(12) . . ?
N4 N3 H3 123.1(13) . . ?
C12 N3 H3 117.5(13) . . ?
C12 N3 N4 118.13(11) . . ?
C13 N4 N3 117.54(11) . . ?
O1 C1 C2 122.30(12) . . ?
O1 C1 C10 116.61(12) . . ?
C2 C1 C10 121.08(13) . . ?
C1 C2 C3 119.22(12) . . ?
C1 C2 C11 120.62(13) . . ?
C3 C2 C11 120.15(11) . . ?
C4 C3 C2 122.95(12) . . ?
C4 C3 C8 117.88(12) . . ?
C8 C3 C2 119.12(12) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.93(13) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.01(13) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.68(13) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.69(14) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 119.80(13) . . ?
C9 C8 C3 119.01(13) . . ?
C9 C8 C7 121.14(14) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.51(13) . . ?
C10 C9 H9 119.2 . . ?
C1 C10 H10 120.0 . . ?
C9 C10 C1 120.01(13) . . ?
C9 C10 H10 120.0 . . ?
N1 C11 C2 119.38(12) . . ?
N1 C11 H11 120.3 . . ?
C2 C11 H11 120.3 . . ?
O2 C12 N2 122.66(12) . . ?
O2 C12 N3 122.60(12) . . ?
N3 C12 N2 114.74(12) . . ?
N4 C13 C14 124.81(12) . . ?
N4 C13 C15 116.09(11) . . ?
C15 C13 C14 119.09(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 Fe1 124.79(9) . . ?
C16 C15 Fe1 69.61(7) . . ?
C16 C15 C13 126.92(12) . . ?
C19 C15 Fe1 69.57(8) . . ?
C19 C15 C13 125.43(12) . . ?
C19 C15 C16 107.62(12) . . ?
Fe1 C16 H16 126.2 . . ?
C15 C16 Fe1 69.18(7) . . ?
C15 C16 H16 126.2 . . ?
C17 C16 Fe1 69.84(8) . . ?
C17 C16 C15 107.69(12) . . ?
C17 C16 H16 126.2 . . ?
Fe1 C17 H17 125.8 . . ?
C16 C17 Fe1 69.51(8) . . ?
C16 C17 H17 125.8 . . ?
C16 C17 C18 108.36(12) . . ?
C18 C17 Fe1 69.49(8) . . ?
C18 C17 H17 125.8 . . ?
Fe1 C18 H18 125.9 . . ?
C17 C18 Fe1 69.76(8) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 Fe1 69.56(8) . . ?
C19 C18 C17 108.18(13) . . ?
C19 C18 H18 125.9 . . ?
Fe1 C19 H19 125.9 . . ?
C15 C19 Fe1 69.35(7) . . ?
C15 C19 H19 125.9 . . ?
C18 C19 Fe1 69.84(8) . . ?
C18 C19 C15 108.15(12) . . ?
C18 C19 H19 125.9 . . ?
Fe1 C20 H20 126.0 . . ?
C21 C20 Fe1 69.97(9) . . ?
C21 C20 H20 126.0 . . ?
C21 C20 C24 108.09(15) . . ?
C24 C20 Fe1 69.62(9) . . ?
C24 C20 H20 126.0 . . ?
Fe1 C21 H21 126.0 . . ?
C20 C21 Fe1 69.52(9) . . ?
C20 C21 H21 126.0 . . ?
C20 C21 C22 107.94(15) . . ?
C22 C21 Fe1 69.58(9) . . ?
C22 C21 H21 126.0 . . ?
Fe1 C22 H22 125.9 . . ?
C21 C22 Fe1 69.88(9) . . ?
C21 C22 H22 125.9 . . ?
C21 C22 C23 108.15(15) . . ?
C23 C22 Fe1 69.66(9) . . ?
C23 C22 H22 125.9 . . ?
Fe1 C23 H23 126.1 . . ?
C22 C23 Fe1 69.72(9) . . ?
C22 C23 H23 126.1 . . ?
C22 C23 C24 107.83(15) . . ?
C24 C23 Fe1 69.58(9) . . ?
C24 C23 H23 126.1 . . ?
Fe1 C24 H24 126.0 . . ?
C20 C24 Fe1 69.70(9) . . ?
C20 C24 H24 126.0 . . ?
C23 C24 Fe1 69.76(9) . . ?
C23 C24 C20 107.99(15) . . ?
C23 C24 H24 126.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 N1 0.93(2) 1.70(2) 2.5410(15) 149.7(17) . yes
N2 H2 O1 0.84(2) 2.572(19) 3.2706(15) 141.6(16) 8_765 yes
N3 H3 O2 0.85(2) 2.02(2) 2.8639(15) 168.0(18) 5_666 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C15 C16 C17 59.45(9) . . . . ?
Fe1 C15 C19 C18 -59.26(10) . . . . ?
Fe1 C16 C17 C18 58.80(10) . . . . ?
Fe1 C17 C18 C19 59.16(10) . . . . ?
Fe1 C18 C19 C15 58.95(9) . . . . ?
Fe1 C20 C21 C22 -59.18(11) . . . . ?
Fe1 C20 C24 C23 59.48(11) . . . . ?
Fe1 C21 C22 C23 -59.36(11) . . . . ?
Fe1 C22 C23 C24 -59.37(11) . . . . ?
Fe1 C23 C24 C20 -59.44(11) . . . . ?
O1 C1 C2 C3 -177.22(12) . . . . ?
O1 C1 C2 C11 2.1(2) . . . . ?
O1 C1 C10 C9 178.39(12) . . . . ?
N1 N2 C12 O2 -3.90(19) . . . . ?
N1 N2 C12 N3 175.56(11) . . . . ?
N2 N1 C11 C2 177.24(11) . . . . ?
N3 N4 C13 C14 -0.12(19) . . . . ?
N3 N4 C13 C15 179.82(11) . . . . ?
N4 N3 C12 O2 -177.56(12) . . . . ?
N4 N3 C12 N2 2.99(17) . . . . ?
N4 C13 C15 Fe1 -96.22(13) . . . . ?
N4 C13 C15 C16 174.28(12) . . . . ?
N4 C13 C15 C19 -7.78(19) . . . . ?
C1 C2 C3 C4 175.23(13) . . . . ?
C1 C2 C3 C8 -2.03(19) . . . . ?
C1 C2 C11 N1 -10.0(2) . . . . ?
C2 C1 C10 C9 -1.2(2) . . . . ?
C2 C3 C4 C5 -176.76(13) . . . . ?
C2 C3 C8 C7 178.10(13) . . . . ?
C2 C3 C8 C9 0.58(19) . . . . ?
C3 C2 C11 N1 169.26(12) . . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
C3 C8 C9 C10 0.6(2) . . . . ?
C4 C3 C8 C7 0.71(19) . . . . ?
C4 C3 C8 C9 -176.81(12) . . . . ?
C4 C5 C6 C7 0.3(2) . . . . ?
C5 C6 C7 C8 1.0(2) . . . . ?
C6 C7 C8 C3 -1.5(2) . . . . ?
C6 C7 C8 C9 175.98(14) . . . . ?
C7 C8 C9 C10 -176.91(14) . . . . ?
C8 C3 C4 C5 0.53(19) . . . . ?
C8 C9 C10 C1 -0.3(2) . . . . ?
C10 C1 C2 C3 2.4(2) . . . . ?
C10 C1 C2 C11 -178.33(12) . . . . ?
C11 N1 N2 C12 178.50(12) . . . . ?
C11 C2 C3 C4 -4.1(2) . . . . ?
C11 C2 C3 C8 178.66(12) . . . . ?
C12 N3 N4 C13 -172.57(12) . . . . ?
C13 C15 C16 Fe1 118.82(13) . . . . ?
C13 C15 C16 C17 178.28(12) . . . . ?
C13 C15 C19 Fe1 -118.83(13) . . . . ?
C13 C15 C19 C18 -178.09(12) . . . . ?
C14 C13 C15 Fe1 83.73(14) . . . . ?
C14 C13 C15 C16 -5.8(2) . . . . ?
C14 C13 C15 C19 172.16(13) . . . . ?
C15 C16 C17 Fe1 -59.03(9) . . . . ?
C15 C16 C17 C18 -0.24(15) . . . . ?
C16 C15 C19 Fe1 59.44(9) . . . . ?
C16 C15 C19 C18 0.18(15) . . . . ?
C16 C17 C18 Fe1 -58.80(9) . . . . ?
C16 C17 C18 C19 0.35(16) . . . . ?
C17 C18 C19 Fe1 -59.28(10) . . . . ?
C17 C18 C19 C15 -0.33(16) . . . . ?
C19 C15 C16 Fe1 -59.42(9) . . . . ?
C19 C15 C16 C17 0.03(15) . . . . ?
C20 C21 C22 Fe1 59.14(11) . . . . ?
C20 C21 C22 C23 -0.21(17) . . . . ?
C21 C20 C24 Fe1 -59.62(11) . . . . ?
C21 C20 C24 C23 -0.14(18) . . . . ?
C21 C22 C23 Fe1 59.49(11) . . . . ?
C21 C22 C23 C24 0.13(17) . . . . ?
C22 C23 C24 Fe1 59.45(11) . . . . ?
C22 C23 C24 C20 0.01(18) . . . . ?
C24 C20 C21 Fe1 59.40(11) . . . . ?
C24 C20 C21 C22 0.22(17) . . . . ?

_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 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.858
####################################################################### 
# 
# 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_V30
_database_code_depnum_ccdc_archive 'CCDC 2475684'
loop_
_audit_author_name
_audit_author_address
'Mikhail Minyaev'
;N D Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2025-07-24 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_V30                 
;
PROBLEM: D-H Bond Without Acceptor  O4       --H4A      .     Please Check 
RESPONSE: The O5-H5A bond is directed towards pi-electron density of the Cp
 ring. No other acceptor atom is located near atom O4. The -OH rotating
 group model was applied.
;
_vrf_PLAT918_V30                 
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .          6 Check 
RESPONSE: The structure was refined as a two domain crystal. Very minor
 domains were not considered. The minor domains influenced intensities of
 some reflections. However, removal these reflections induces further
 removal of many other reflections along with slight worsening the model.
 It is better to keep them in the refinement.
;
_vrf_PLAT939_V30                 
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .      19.37 Check 
RESPONSE: Omitting many minor outliers worsens the mentioned value.
;
# end Validation Reply Form
_audit_creation_date             2024-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H56 Fe2 N8 O4 Sn2, 4(C H4 O)'
_chemical_formula_sum            'C52 H72 Fe2 N8 O8 Sn2'
_chemical_formula_weight         1286.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H72 Fe2 N6 O10 Sn2'
_chemical_oxdiff_usercomment     V30
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'
Sn Sn 0.0259 5.4591 '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                   7.63447(12)
_cell_length_b                   10.59566(18)
_cell_length_c                   17.0440(3)
_cell_angle_alpha                97.9351(14)
_cell_angle_beta                 90.0735(13)
_cell_angle_gamma                104.0650(14)
_cell_volume                     1323.72(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16194
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.5520
_cell_measurement_theta_min      4.3310
_shelx_estimated_absorpt_T_max   0.247
_shelx_estimated_absorpt_T_min   0.153
_exptl_absorpt_coefficient_mu    12.218
_exptl_absorpt_correction_T_max  0.379
_exptl_absorpt_correction_T_min  0.200
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -11 0.0502
1 2 10 0.0628
1 -1 -1 0.0697
0 1 0 0.0812
2 2 0 0.1313
-1 -1 1 0.0936
0 1 -2 0.0565
-2 3 -10 0.0679
2 -2 -9 0.0529
-2 2 0 0.0987
4 -4 4 0.0798
-1 6 5 0.0765
-2 4 7 0.0769
4 -3 7 0.0745

_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.159
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
0.9991 0.9961 -10.6350 0.5681 -0.5358 0.5986
1.0024 2.0076 9.8772 -0.7641 0.6982 0.0358
1.0002 -1.0007 -0.6902 -0.0979 -0.2072 0.0636
0.0001 1.0007 -0.4751 0.0392 0.0825 0.1210
2.0014 2.0030 -0.2827 -0.2351 0.0799 0.5134
-1.0006 -1.0012 0.6410 0.0849 -0.0126 -0.2730
-0.0002 0.9997 -2.4739 0.1698 -0.0272 0.1861
-2.0021 2.9965 -10.0879 0.9533 -0.1063 0.3520
1.9992 -2.0056 -9.3756 0.3266 -0.8531 0.3876
-2.0006 2.0009 0.3811 0.2611 0.3596 -0.0946
4.0020 -3.9992 4.2348 -0.8487 -0.4450 0.0264
-0.9986 6.0079 5.3105 -0.1634 1.0034 0.3135
-1.9992 4.0065 7.4260 -0.1830 0.9632 -0.1131
4.0026 -2.9970 6.7579 -1.0055 -0.1981 0.0497

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10270
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.409
_diffrn_reflns_theta_min         4.346
_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 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  31.00   0.50    0.16    --    0.00  95.00-165.00  148
  2  ω    -10.00  44.00   0.50    0.16    --    0.00 -95.00  85.00  108
  3  ω   -141.00 -83.00   0.50    0.64    --  -60.75 -95.00  85.00  116
  4  ω    -80.00  21.00   0.50    0.64    --  -60.75  95.00-165.00  202
  5  ω     -9.00 104.00   0.50    0.64    --   60.75 -95.00  85.00  226
  6  ω   -177.00 -83.00   0.50    0.64    -- -100.00 -95.00  85.00  188
  7  ω    -80.00 -19.00   0.50    0.64    -- -100.00  95.00-165.00  122
  8  ω     41.00 106.00   0.50    0.64    --  121.50 -95.00  85.00  130
  9  ω    105.00 178.00   0.50    0.64    --  121.50  95.00-165.00  146
 10  ω     -1.00  44.00   0.50    0.16    --    0.00 -99.00-150.00   90
 11  ω     -1.00  44.00   0.50    0.16    --    0.00 -99.00 -60.00   90
 12  ω    -75.00  35.00   0.50    0.16    --    0.00 -77.00   0.00  220
 13  ω    -75.00  35.00   0.50    0.16    --    0.00 -77.00   0.00  220
 14  ω    -43.00  20.00   0.50    0.64    --  -60.75  38.00-120.00  126
 15  ω   -140.00 -86.00   0.50    0.64    --  -60.75 -99.00   0.00  108
 16  ω    -43.00  20.00   0.50    0.64    --  -60.75  38.00 120.00  126
 17  ω   -140.00 -86.00   0.50    0.64    --  -60.75 -99.00-180.00  108
 18  ω    -25.00  27.00   0.50    0.64    --   60.75 -19.00   0.00  104
 19  ω     34.00 111.00   0.50    0.64    --   60.75-125.00  90.00  154
 20  ω    -25.00  27.00   0.50    0.64    --   60.75 -19.00 -90.00  104
 21  ω    -25.00  27.00   0.50    0.64    --   60.75 -19.00 150.00  104
 22  ω    -71.00 -24.00   0.50    0.64    -- -100.00  61.00 -30.00   94
 23  ω    -71.00 -24.00   0.50    0.64    -- -100.00  61.00-150.00   94
 24  ω    -51.00 -21.00   0.50    0.64    -- -100.00  45.00  60.00   60
 25  ω    -51.00 -21.00   0.50    0.64    -- -100.00  45.00 -30.00   60
 26  ω    -51.00 -21.00   0.50    0.64    -- -100.00  45.00  30.00   60
 27  ω   -176.00 -73.00   0.50    0.64    -- -100.00 -56.00 -16.27  206
 28  ω   -176.00 -73.00   0.50    0.64    -- -100.00 -56.00 -16.27  206
 29  ω     84.00 178.00   0.50    0.64    --  121.50  30.00-180.00  188
 30  ω     84.00 178.00   0.50    0.64    --  121.50  30.00-180.00  188
 31  ω    103.00 178.00   0.50    0.64    --  121.50 111.00 -60.00  150
 32  ω     47.00 105.00   0.50    0.64    --  121.50 -77.00-180.00  116
 33  ω     45.00 108.00   0.50    0.64    --  121.50-111.00 -30.00  126
 34  ω     87.00 178.00   0.50    0.64    --  121.50  77.00  90.00  182
 35  ω     41.00 106.00   0.50    0.64    --  121.50 -95.00  60.00  130
 36  ω    103.00 178.00   0.50    0.64    --  121.50 111.00 150.00  150
 37  ω     47.00 105.00   0.50    0.64    --  121.50 -77.00 -90.00  116
 38  ω     45.00 108.00   0.50    0.64    --  121.50-111.00 -60.00  126
 39  ω     45.00 108.00   0.50    0.64    --  121.50-111.00-150.00  126
 40  ω     42.00 131.00   0.50    0.64    --  121.50  15.00 -90.00  178
 41  ω     42.00 131.00   0.50    0.64    --  121.50  15.00 -90.00  178
 42  ω     70.00 103.00   0.50    0.64    --  121.50-111.00  30.00   66
 43  ω     45.00 108.00   0.50    0.64    --  121.50-111.00-120.00  126
 44  ω    125.00 174.00   0.50    0.64    --  121.50 111.00   0.00   98
 45  ω     59.00 104.00   0.50    0.64    --  121.50-111.00-180.00   90
 46  ω     43.00  83.00   0.50    0.64    --  121.50 -95.00-150.00   80
 47  ω     55.00  81.00   0.50    0.64    --  121.50 -95.00-180.00   52
 48  ω    109.00 176.00   0.50    0.64    --  121.50 111.00-150.00  134
 49  ω     46.00 108.00   0.50    0.64    --  121.50-111.00 150.00  124
 50  ω     41.00  80.00   0.50    0.64    --  121.50 -95.00 -90.00   78
 51  ω    129.00 155.00   0.50    0.64    --  121.50  77.00 120.00   52
 52  ω     47.00 108.00   0.50    0.64    --  121.50-111.00  90.00  122
 53  ω     79.00 105.00   0.50    0.64    --  121.50 -88.00  98.98   52
 54  ω     85.00 112.00   0.50    0.64    --  121.50 178.00-180.00   54
 55  ω     63.00 124.00   0.50    0.64    --  121.50 178.00  90.00  122
 56  ω    144.00 171.00   0.50    0.64    --  121.50  77.00-120.00   54
 57  ω     93.00 174.00   0.50    0.64    --  121.50  45.00  60.00  162
 58  ω     59.00  94.00   0.50    0.64    --  121.50 -77.00 120.00   70
 59  ω     93.00 119.00   0.50    0.64    --  121.50  77.00 -90.00   52
 60  ω    141.00 176.00   0.50    0.64    --  121.50  77.00 -90.00   70
 61  ω    141.00 168.00   0.50    0.64    --  121.50 111.00  60.00   54
 62  ω    120.00 159.00   0.50    0.64    --  121.50 -86.00 157.15   78
 63  ω     46.00 106.00   0.50    0.64    --  121.50-111.00  60.00  120
 64  ω     45.00  76.00   0.50    0.64    --  121.50 -84.00 -11.51   62
 65  ω    105.00 131.00   0.50    0.64    --  121.50 -84.00 -11.51   52
 66  ω    117.00 142.00   0.50    0.64    --  121.50  61.00-120.00   50
 67  ω     48.00  74.00   0.50    0.64    --  121.50 -77.00   0.00   52
 68  ω     69.00  95.00   0.50    0.64    --  121.50 -77.00  90.00   52
 69  ω     47.00  82.00   0.50    0.64    --  121.50 -77.00 150.00   70
 70  ω     78.00 104.00   0.50    0.64    --  121.50 -95.00 -30.00   52
 71  ω     81.00 107.00   0.50    0.64    --  121.50-111.00-150.00   52
 72  ω     42.00  67.00   0.50    0.64    --  121.50 -95.00-120.00   50
 73  ω     44.00  70.00   0.50    0.64    --  121.50 -95.00 -30.00   52
 74  ω    129.00 177.00   0.50    0.64    --  121.50  45.00 -60.00   96
 75  ω    143.00 177.00   0.50    0.64    --  121.50  17.00  46.06   68
 76  ω    111.00 139.00   0.50    0.64    --  121.50  17.00  46.06   56
 77  ω     72.00 104.00   0.50    0.64    --  121.50 -95.00-120.00   64
 78  ω     54.00  80.00   0.50    0.64    --  121.50 -95.00 150.00   52
 79  ω    134.00 160.00   0.50    0.64    --  121.50 111.00-180.00   52
 80  ω     63.00  98.00   0.50    0.64    --  121.50 178.00 -60.00   70
 81  ω     78.00 104.00   0.50    0.64    --  121.50 178.00 -30.00   52
 82  ω    122.00 148.00   0.50    0.64    --  121.50  61.00-180.00   52
 83  ω     92.00 123.00   0.50    0.64    --  121.50  45.00 -90.00   62
 84  ω     73.00  99.00   0.50    0.64    --  121.50  17.00  46.06   52
 85  ω     47.00 108.00   0.50    0.64    --  121.50-111.00   0.00  122
 86  ω    112.00 138.00   0.50    0.64    --  121.50 -88.00  98.98   52
 87  ω     42.00 128.00   0.50    0.64    --  121.50  15.00  30.00  172
 88  ω   -136.00-111.00   0.50    0.64    --  -60.75 -95.00  85.00   50
 89  ω    139.00 165.00   0.50    0.64    --  121.50  61.00 150.00   52
 90  ω    113.00 139.00   0.50    0.64    --  121.50   0.00  60.00   52
 91  ω    153.00 178.00   0.50    0.64    --  121.50   0.00  60.00   50
 92  ω     66.00  92.00   0.50    0.64    --  121.50 -77.00  90.00   52
 93  ω     50.00  76.00   0.50    0.64    --  121.50  15.00 -30.00   52
 94  ω    128.00 154.00   0.50    0.64    --  121.50  15.00 -30.00   52
 95  ω     75.00 101.00   0.50    0.64    --  121.50 178.00 -90.00   52
 96  ω    111.00 137.00   0.50    0.64    --  121.50 178.00 -60.00   52
 97  ω    102.00 128.00   0.50    0.64    --  121.50 178.00 120.00   52
 98  ω    110.00 136.00   0.50    0.64    --  121.50  61.00  30.00   52
 99  ω     71.00  97.00   0.50    0.64    --  121.50  24.00 125.54   52
100  ω    118.00 144.00   0.50    0.64    --  121.50 -84.00-119.91   52
101  ω    131.00 157.00   0.50    0.64    --  121.50 -87.00-133.58   52
102  ω    120.00 146.00   0.50    0.64    --  121.50 111.00-120.00   52
103  ω     31.00  57.00   0.50    0.16    --    0.00  77.00 -90.00   52
104  ω    -16.00  18.00   0.50    0.64    --   60.75 -19.00-150.00   68
105  ω    140.00 166.00   0.50    0.64    --  121.50  30.00 -90.00   52
106  ω    112.00 138.00   0.50    0.64    --  121.50 111.00 120.00   52
107  ω    133.00 159.00   0.50    0.64    --  121.50 -86.00-167.65   52
108  ω    105.00 131.00   0.50    0.64    --  121.50  45.00-180.00   52
109  ω     94.00 120.00   0.50    0.64    --  121.50  30.00 -60.00   52
110  ω    147.00 173.00   0.50    0.64    --  121.50  30.00 -60.00   52
111  ω     87.00 114.00   0.50    0.64    --  121.50  30.00  60.00   54
112  ω     83.00 108.00   0.50    0.64    --  121.50-111.00-180.00   50
113  ω     47.00  73.00   0.50    0.64    --  121.50-111.00 -90.00   52
114  ω     81.00 107.00   0.50    0.64    --  121.50-111.00  60.00   52
115  ω     79.00 105.00   0.50    0.64    --  121.50 -95.00-120.00   52
116  ω     52.00  78.00   0.50    0.64    --  121.50 -95.00 -60.00   52
117  ω     76.00 102.00   0.50    0.64    --  121.50 -95.00   0.00   52
118  ω     58.00  84.00   0.50    0.64    --  121.50 -77.00-120.00   52
119  ω     68.00  94.00   0.50    0.64    --  121.50 178.00-150.00   52
120  ω     88.00 114.00   0.50    0.64    --  121.50 178.00  60.00   52
121  ω     97.00 123.00   0.50    0.64    --  121.50  45.00-150.00   52
122  ω    132.00 157.00   0.50    0.64    --  121.50 -79.00-109.29   50
123  ω    114.00 140.00   0.50    0.64    --  121.50 -85.00  52.87   52
124  ω    113.00 139.00   0.50    0.64    --  121.50 -88.00  96.32   52
125  ω     78.00 104.00   0.50    0.64    --  121.50 -87.00-127.68   52
126  ω    136.00 161.00   0.50    0.64    --  121.50 -87.00-127.68   50
127  ω    116.00 142.00   0.50    0.64    --  121.50 -87.00  87.54   52
128  ω     52.00  78.00   0.50    0.64    --  121.50  12.00 153.35   52
129  ω     81.00 106.00   0.50    0.64    --  121.50 -95.00  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      -0.1348308000
_diffrn_orient_matrix_UB_12      0.0081291000
_diffrn_orient_matrix_UB_13      -0.0653259000
_diffrn_orient_matrix_UB_21      -0.0608466000
_diffrn_orient_matrix_UB_22      0.1084453000
_diffrn_orient_matrix_UB_23      0.0548234000
_diffrn_orient_matrix_UB_31      0.1464599000
_diffrn_orient_matrix_UB_32      0.1053892000
_diffrn_orient_matrix_UB_33      -0.0326567000
_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                10122
_reflns_number_total             10270
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.787
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         10270
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      2.728
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0853P)²+2.5823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1331
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5706(10)
 0.4294(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
3. Restrained distances
 N2-H2A = O3-H3A = O3A-H3B = O4-H4A
 0.84 with sigma of 0.02
 C23-C24 \\sim C23-C24A
 with sigma of 0.003
 C25-O3 \\sim C25-O3A
 with sigma of 0.003
4. Uiso/Uaniso restraints and constraints
Uanis(C24) = Uanis(C24A)
Uanis(O3) = Uanis(O3A)
5. Others
 Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
 Sof(O3A)=Sof(H3B)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(2)
 Sof(O3)=Sof(H3A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10)
6.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C23(H23C,H23D)
6.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20)
6.d Aromatic/amide H refined with riding coordinates and stretchable bonds:
 N2(H2)
6.e Tetrahedral OH refined with riding coordinates and stretchable bonds:
 O3A(H3B)
6.f Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C24A(H24D,H24E,
 H24F), C25(H25A,H25B,H25C), C25(H25D,H25E,H25F), C26(H26A,H26B,H26C)
6.g Idealised tetrahedral OH refined as rotating group with stretchable bonds:
 O3(H3A), O4(H4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Sn1 Sn 0.96267(4) 0.50213(3) 0.61897(2) 0.02508(11) Uani 1 1 d . . . . .
Fe1 Fe 0.47965(10) 0.18074(8) 0.14157(5) 0.02880(18) Uani 1 1 d . . . . .
O1 O 0.8451(5) 0.4125(3) 0.49577(19) 0.0273(7) Uani 1 1 d . . . . .
O2 O 0.9392(5) 0.5236(4) 0.7429(2) 0.0367(8) Uani 1 1 d . . . . .
N1 N 0.7299(6) 0.2704(4) 0.3532(2) 0.0273(8) Uani 1 1 d . . . . .
N2 N 0.7010(6) 0.2147(4) 0.4226(2) 0.0269(8) Uani 1 1 d D . . . .
H2 H 0.668(3) 0.141(7) 0.4218(2) 0.032 Uiso 1 1 calc R U . . .
N3 N 0.6529(6) 0.2518(4) 0.5555(2) 0.0280(8) Uani 1 1 d . . . . .
N4 N 0.7139(5) 0.3372(4) 0.6255(2) 0.0263(8) Uani 1 1 d . . . . .
C1 C 0.2777(8) 0.0707(6) 0.1998(4) 0.0400(12) Uani 1 1 d . . . . .
H1 H 0.284126 0.056756 0.256439 0.048 Uiso 1 1 calc R U . . .
C2 C 0.3306(8) -0.0051(6) 0.1357(4) 0.0421(13) Uani 1 1 d . . . . .
H2A H 0.378905 -0.084121 0.138305 0.050 Uiso 1 1 calc DR U . . .
C3 C 0.2990(7) 0.0466(6) 0.0639(3) 0.0375(11) Uani 1 1 d . . . . .
H3 H 0.321858 0.010780 0.008450 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2305(7) 0.1596(6) 0.0881(3) 0.0353(11) Uani 1 1 d . . . . .
H4 H 0.198741 0.218731 0.052378 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2182(7) 0.1741(6) 0.1719(3) 0.0377(12) Uani 1 1 d . . . . .
H5 H 0.175890 0.245261 0.205430 0.045 Uiso 1 1 calc R U . . .
C6 C 0.7074(7) 0.2366(5) 0.2137(3) 0.0292(10) Uani 1 1 d . . . . .
C7 C 0.7443(7) 0.1742(5) 0.1374(3) 0.0308(10) Uani 1 1 d . . . . .
H7 H 0.790876 0.093310 0.126645 0.037 Uiso 1 1 calc R U . . .
C8 C 0.7050(7) 0.2496(5) 0.0802(3) 0.0317(10) Uani 1 1 d . . . . .
H8 H 0.716868 0.229588 0.021634 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6407(7) 0.3570(5) 0.1196(3) 0.0327(10) Uani 1 1 d . . . . .
H9 H 0.600831 0.424967 0.093726 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6430(7) 0.3495(5) 0.2020(3) 0.0314(10) Uani 1 1 d . . . . .
H10 H 0.604654 0.411246 0.244446 0.038 Uiso 1 1 calc R U . . .
C11 C 0.7145(7) 0.1859(5) 0.2893(3) 0.0272(9) Uani 1 1 d . . . . .
C12 C 0.7014(8) 0.0425(5) 0.2896(3) 0.0357(11) Uani 1 1 d . . . . .
H12A H 0.732255 0.003515 0.237529 0.054 Uiso 1 1 calc R U . . .
H12B H 0.577775 -0.001736 0.301235 0.054 Uiso 1 1 calc R U . . .
H12C H 0.785492 0.031897 0.330255 0.054 Uiso 1 1 calc R U . . .
C13 C 0.7339(7) 0.2999(5) 0.4937(3) 0.0259(9) Uani 1 1 d . . . . .
C14 C 0.6237(7) 0.3071(5) 0.6869(3) 0.0280(9) Uani 1 1 d . . . . .
H14 H 0.519310 0.236005 0.677942 0.034 Uiso 1 1 calc R U . . .
C15 C 0.6643(7) 0.3700(5) 0.7681(3) 0.0283(9) Uani 1 1 d . . . . .
C16 C 0.8210(7) 0.4711(5) 0.7922(3) 0.0284(9) Uani 1 1 d . . . . .
C17 C 0.8501(8) 0.5187(6) 0.8751(3) 0.0334(11) Uani 1 1 d . . . . .
H17 H 0.953284 0.587356 0.892970 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7311(8) 0.4665(5) 0.9287(3) 0.0332(10) Uani 1 1 d . . . . .
H18 H 0.755205 0.498094 0.983531 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5753(7) 0.3680(5) 0.9052(3) 0.0322(10) Uani 1 1 d . . . . .
H19 H 0.492913 0.333962 0.943289 0.039 Uiso 1 1 calc R U . . .
C20 C 0.5433(7) 0.3211(5) 0.8256(3) 0.0302(10) Uani 1 1 d . . . . .
H20 H 0.437253 0.254238 0.809063 0.036 Uiso 1 1 calc R U . . .
C21 C 0.8563(7) 0.6670(5) 0.6127(3) 0.0322(10) Uani 1 1 d . . . . .
H21A H 0.900224 0.733505 0.659755 0.039 Uiso 1 1 calc R U . . .
H21B H 0.900546 0.706704 0.564991 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6501(8) 0.6302(7) 0.6093(4) 0.0453(14) Uani 1 1 d . . . . .
H22A H 0.606084 0.708600 0.605009 0.068 Uiso 1 1 calc R U . . .
H22B H 0.605745 0.594666 0.657683 0.068 Uiso 1 1 calc R U . . .
H22C H 0.606061 0.563818 0.563090 0.068 Uiso 1 1 calc R U . . .
C23 C 1.1552(7) 0.3883(5) 0.6179(3) 0.0338(10) Uani 1 1 d D . . . .
H23A H 1.158803 0.341763 0.563605 0.041 Uiso 0.74(4) 1 calc R U P A 1
H23B H 1.276208 0.447589 0.631785 0.041 Uiso 0.74(4) 1 calc R U P A 1
H23C H 1.199250 0.377024 0.563354 0.041 Uiso 0.26(4) 1 calc R U P A 2
H23D H 1.259483 0.439479 0.652697 0.041 Uiso 0.26(4) 1 calc R U P A 2
C24 C 1.1136(16) 0.2882(16) 0.6754(11) 0.046(3) Uani 0.74(4) 1 d D . P A 1
H24A H 1.195064 0.229386 0.666890 0.069 Uiso 0.74(4) 1 calc R U P A 1
H24B H 0.988167 0.236737 0.666384 0.069 Uiso 0.74(4) 1 calc R U P A 1
H24C H 1.130655 0.333999 0.729890 0.069 Uiso 0.74(4) 1 calc R U P A 1
C24A C 1.094(5) 0.253(2) 0.643(3) 0.046(3) Uani 0.26(4) 1 d D . P A 2
H24D H 1.200431 0.219313 0.652329 0.069 Uiso 0.26(4) 1 calc R U P A 2
H24E H 1.014938 0.193239 0.601923 0.069 Uiso 0.26(4) 1 calc R U P A 2
H24F H 1.028960 0.259540 0.692686 0.069 Uiso 0.26(4) 1 calc R U P A 2
O3 O 0.6192(5) -0.0060(4) 0.5813(2) 0.0341(9) Uani 0.962(8) 1 d D . P B 1
H3A H 0.606(7) 0.065(5) 0.570(4) 0.051 Uiso 0.962(8) 1 calc DR U P B 1
O3A O 0.788(13) 0.042(7) 0.613(3) 0.0341(9) Uani 0.038(8) 1 d D . P B 2
H3B H 0.707(14) 0.082(7) 0.618(3) 0.051 Uiso 0.038(8) 1 calc DR U P B 2
C25 C 0.7640(9) -0.0411(7) 0.5382(4) 0.0481(15) Uani 1 1 d D . . . .
H25A H 0.717088 -0.121998 0.501289 0.072 Uiso 0.962(8) 1 calc R U P B 1
H25B H 0.853104 -0.055494 0.575286 0.072 Uiso 0.962(8) 1 calc R U P B 1
H25C H 0.821436 0.029869 0.508525 0.072 Uiso 0.962(8) 1 calc R U P B 1
H25D H 0.704638 -0.131358 0.545914 0.072 Uiso 0.038(8) 1 calc R U P B 2
H25E H 0.881898 -0.039217 0.515123 0.072 Uiso 0.038(8) 1 calc R U P B 2
H25F H 0.688659 -0.009824 0.502462 0.072 Uiso 0.038(8) 1 calc R U P B 2
O4 O 1.1169(6) 0.1346(5) 0.8791(3) 0.0524(11) Uani 1 1 d D . . . .
H4A H 1.031(4) 0.071(2) 0.886(6) 0.079 Uiso 1 1 calc DR U . . .
C26 C 1.0581(9) 0.2525(6) 0.8899(4) 0.0427(13) Uani 1 1 d . . . . .
H26A H 0.964697 0.247837 0.849348 0.064 Uiso 1 1 calc R U . . .
H26B H 1.160596 0.327071 0.885220 0.064 Uiso 1 1 calc R U . . .
H26C H 1.008167 0.264141 0.942599 0.064 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
Sn1 O1 2.578(3) 2_766 ?
Sn1 O1 2.269(3) . ?
Sn1 O2 2.105(4) . ?
Sn1 N4 2.261(4) . ?
Sn1 C21 2.112(5) . ?
Sn1 C23 2.114(5) . ?
Fe1 C1 2.042(6) . ?
Fe1 C2 2.010(6) . ?
Fe1 C3 2.049(5) . ?
Fe1 C4 2.057(5) . ?
Fe1 C5 2.049(6) . ?
Fe1 C6 2.044(5) . ?
Fe1 C7 2.039(5) . ?
Fe1 C8 2.047(5) . ?
Fe1 C9 2.054(5) . ?
Fe1 C10 2.054(5) . ?
O1 C13 1.282(6) . ?
O2 C16 1.311(6) . ?
N1 N2 1.390(5) . ?
N1 C11 1.296(6) . ?
N2 H2 0.76(7) . ?
N2 C13 1.390(6) . ?
N3 N4 1.399(5) . ?
N3 C13 1.322(6) . ?
N4 C14 1.287(6) . ?
C1 H1 1.0000 . ?
C1 C2 1.385(9) . ?
C1 C5 1.420(9) . ?
C2 H2A 1.0000 . ?
C2 C3 1.450(9) . ?
C3 H3 1.0000 . ?
C3 C4 1.430(8) . ?
C4 H4 1.0000 . ?
C4 C5 1.421(8) . ?
C5 H5 1.0000 . ?
C6 C7 1.436(7) . ?
C6 C10 1.437(7) . ?
C6 C11 1.469(7) . ?
C7 H7 1.0000 . ?
C7 C8 1.418(7) . ?
C8 H8 1.0000 . ?
C8 C9 1.432(8) . ?
C9 H9 1.0000 . ?
C9 C10 1.417(7) . ?
C10 H10 1.0000 . ?
C11 C12 1.499(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.449(7) . ?
C15 C16 1.415(7) . ?
C15 C20 1.411(7) . ?
C16 C17 1.430(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(7) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.526(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.520(8) . ?
C23 C24A 1.520(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
O3 H3A 0.83(3) . ?
O3 C25 1.423(7) . ?
O3A H3B 0.84(3) . ?
O3A C25 1.423(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
O4 H4A 0.84(3) . ?
O4 C26 1.416(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sn1 O1 64.97(14) . 2_766 ?
O2 Sn1 O1 144.82(12) . 2_766 ?
O2 Sn1 O1 150.01(14) . . ?
O2 Sn1 N4 81.31(15) . . ?
O2 Sn1 C21 90.82(19) . . ?
O2 Sn1 C23 94.69(19) . . ?
N4 Sn1 O1 69.31(13) . . ?
N4 Sn1 O1 133.81(13) . 2_766 ?
C21 Sn1 O1 83.32(16) . 2_766 ?
C21 Sn1 O1 90.27(18) . . ?
C21 Sn1 N4 103.46(18) . . ?
C21 Sn1 C23 159.1(2) . . ?
C23 Sn1 O1 94.87(18) . . ?
C23 Sn1 O1 80.58(16) . 2_766 ?
C23 Sn1 N4 97.29(18) . . ?
C1 Fe1 C3 68.6(2) . . ?
C1 Fe1 C4 68.3(2) . . ?
C1 Fe1 C5 40.6(2) . . ?
C1 Fe1 C6 108.4(2) . . ?
C1 Fe1 C8 165.8(2) . . ?
C1 Fe1 C9 152.3(2) . . ?
C1 Fe1 C10 119.1(2) . . ?
C2 Fe1 C1 40.0(3) . . ?
C2 Fe1 C3 41.9(3) . . ?
C2 Fe1 C4 69.1(2) . . ?
C2 Fe1 C5 68.3(3) . . ?
C2 Fe1 C6 118.0(2) . . ?
C2 Fe1 C7 107.5(2) . . ?
C2 Fe1 C8 128.1(3) . . ?
C2 Fe1 C9 166.4(3) . . ?
C2 Fe1 C10 152.1(2) . . ?
C3 Fe1 C4 40.8(2) . . ?
C3 Fe1 C5 68.5(2) . . ?
C3 Fe1 C9 127.0(2) . . ?
C3 Fe1 C10 164.9(2) . . ?
C5 Fe1 C4 40.5(2) . . ?
C5 Fe1 C9 118.2(2) . . ?
C5 Fe1 C10 108.1(2) . . ?
C6 Fe1 C3 152.4(2) . . ?
C6 Fe1 C4 165.7(2) . . ?
C6 Fe1 C5 128.2(2) . . ?
C6 Fe1 C8 68.4(2) . . ?
C6 Fe1 C9 68.6(2) . . ?
C6 Fe1 C10 41.1(2) . . ?
C7 Fe1 C1 128.0(2) . . ?
C7 Fe1 C3 117.7(2) . . ?
C7 Fe1 C4 151.7(2) . . ?
C7 Fe1 C5 166.3(2) . . ?
C7 Fe1 C6 41.18(19) . . ?
C7 Fe1 C8 40.6(2) . . ?
C7 Fe1 C9 69.0(2) . . ?
C7 Fe1 C10 69.2(2) . . ?
C8 Fe1 C3 107.4(2) . . ?
C8 Fe1 C4 118.2(2) . . ?
C8 Fe1 C5 152.1(2) . . ?
C8 Fe1 C9 40.9(2) . . ?
C8 Fe1 C10 68.2(2) . . ?
C9 Fe1 C4 107.4(2) . . ?
C9 Fe1 C10 40.4(2) . . ?
C10 Fe1 C4 127.2(2) . . ?
Sn1 O1 Sn1 115.03(14) . 2_766 ?
C13 O1 Sn1 113.5(3) . . ?
C13 O1 Sn1 126.5(3) . 2_766 ?
C16 O2 Sn1 135.7(3) . . ?
C11 N1 N2 114.3(4) . . ?
N1 N2 H2 121.4 . . ?
N1 N2 C13 117.2(4) . . ?
C13 N2 H2 121.4 . . ?
C13 N3 N4 110.7(4) . . ?
N3 N4 Sn1 117.1(3) . . ?
C14 N4 Sn1 128.3(3) . . ?
C14 N4 N3 114.6(4) . . ?
Fe1 C1 H1 125.7 . . ?
C2 C1 Fe1 68.8(3) . . ?
C2 C1 H1 125.7 . . ?
C2 C1 C5 108.6(5) . . ?
C5 C1 Fe1 70.0(3) . . ?
C5 C1 H1 125.7 . . ?
Fe1 C2 H2A 125.6 . . ?
C1 C2 Fe1 71.3(3) . . ?
C1 C2 H2A 125.6 . . ?
C1 C2 C3 108.8(5) . . ?
C3 C2 Fe1 70.5(3) . . ?
C3 C2 H2A 125.6 . . ?
Fe1 C3 H3 126.8 . . ?
C2 C3 Fe1 67.6(3) . . ?
C2 C3 H3 126.8 . . ?
C4 C3 Fe1 69.9(3) . . ?
C4 C3 C2 106.4(5) . . ?
C4 C3 H3 126.8 . . ?
Fe1 C4 H4 126.0 . . ?
C3 C4 Fe1 69.3(3) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 Fe1 69.5(3) . . ?
C5 C4 C3 107.9(5) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 125.9 . . ?
C1 C5 Fe1 69.4(3) . . ?
C1 C5 C4 108.2(5) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 Fe1 70.1(3) . . ?
C4 C5 H5 125.9 . . ?
C7 C6 Fe1 69.2(3) . . ?
C7 C6 C10 107.9(4) . . ?
C7 C6 C11 126.0(5) . . ?
C10 C6 Fe1 69.8(3) . . ?
C10 C6 C11 125.8(5) . . ?
C11 C6 Fe1 121.4(4) . . ?
Fe1 C7 H7 126.3 . . ?
C6 C7 Fe1 69.6(3) . . ?
C6 C7 H7 126.3 . . ?
C8 C7 Fe1 70.0(3) . . ?
C8 C7 C6 107.3(5) . . ?
C8 C7 H7 126.3 . . ?
Fe1 C8 H8 125.5 . . ?
C7 C8 Fe1 69.4(3) . . ?
C7 C8 H8 125.5 . . ?
C7 C8 C9 108.9(4) . . ?
C9 C8 Fe1 69.8(3) . . ?
C9 C8 H8 125.5 . . ?
Fe1 C9 H9 126.1 . . ?
C8 C9 Fe1 69.3(3) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 Fe1 69.8(3) . . ?
C10 C9 C8 107.8(5) . . ?
C10 C9 H9 126.1 . . ?
Fe1 C10 H10 126.0 . . ?
C6 C10 Fe1 69.1(3) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 Fe1 69.8(3) . . ?
C9 C10 C6 108.1(5) . . ?
C9 C10 H10 126.0 . . ?
N1 C11 C6 116.6(4) . . ?
N1 C11 C12 123.5(4) . . ?
C6 C11 C12 119.9(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 N2 119.2(4) . . ?
O1 C13 N3 125.5(4) . . ?
N3 C13 N2 115.2(4) . . ?
N4 C14 H14 116.5 . . ?
N4 C14 C15 127.0(5) . . ?
C15 C14 H14 116.5 . . ?
C16 C15 C14 123.6(4) . . ?
C20 C15 C14 116.9(5) . . ?
C20 C15 C16 119.5(5) . . ?
O2 C16 C15 123.6(5) . . ?
O2 C16 C17 118.7(5) . . ?
C15 C16 C17 117.7(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.8(5) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.6(5) . . ?
C20 C19 H19 120.7 . . ?
C15 C20 H20 119.2 . . ?
C19 C20 C15 121.6(5) . . ?
C19 C20 H20 119.2 . . ?
Sn1 C21 H21A 109.2 . . ?
Sn1 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 Sn1 111.9(4) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Sn1 C23 H23A 109.1 . . ?
Sn1 C23 H23B 109.1 . . ?
Sn1 C23 H23C 107.9 . . ?
Sn1 C23 H23D 107.9 . . ?
H23A C23 H23B 107.8 . . ?
H23C C23 H23D 107.2 . . ?
C24 C23 Sn1 112.6(6) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C24A C23 Sn1 117.5(15) . . ?
C24A C23 H23C 107.9 . . ?
C24A C23 H23D 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C25 O3 H3A 109.5 . . ?
C25 O3A H3B 109.5 . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
O3A C25 H25D 109.5 . . ?
O3A C25 H25E 109.5 . . ?
O3A C25 H25F 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C26 O4 H4A 109.5 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 O3 0.76 2.31 2.864(6) 131.0 2_656 yes
O3 H3A N3 0.83 1.97 2.776(6) 162.2 . yes
O3A H3B N3 0.84 2.32 2.95(10) 131.8 . yes

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
Sn1 O1 C13 N2 -157.7(3) . . . . ?
Sn1 O1 C13 N2 -4.2(6) 2_766 . . . ?
Sn1 O1 C13 N3 17.9(6) . . . . ?
Sn1 O1 C13 N3 171.4(4) 2_766 . . . ?
Sn1 O2 C16 C15 2.9(8) . . . . ?
Sn1 O2 C16 C17 -176.6(4) . . . . ?
Sn1 N4 C14 C15 -2.3(8) . . . . ?
Fe1 C1 C2 C3 -60.8(4) . . . . ?
Fe1 C1 C5 C4 59.5(4) . . . . ?
Fe1 C2 C3 C4 -59.4(4) . . . . ?
Fe1 C3 C4 C5 -58.9(4) . . . . ?
Fe1 C4 C5 C1 -59.1(4) . . . . ?
Fe1 C6 C7 C8 60.1(4) . . . . ?
Fe1 C6 C10 C9 -59.1(4) . . . . ?
Fe1 C6 C11 N1 -113.8(5) . . . . ?
Fe1 C6 C11 C12 65.3(6) . . . . ?
Fe1 C7 C8 C9 58.7(4) . . . . ?
Fe1 C8 C9 C10 59.5(4) . . . . ?
Fe1 C9 C10 C6 58.7(4) . . . . ?
O2 C16 C17 C18 -179.6(5) . . . . ?
N1 N2 C13 O1 -24.8(6) . . . . ?
N1 N2 C13 N3 159.2(4) . . . . ?
N2 N1 C11 C6 168.1(4) . . . . ?
N2 N1 C11 C12 -11.0(7) . . . . ?
N3 N4 C14 C15 174.3(5) . . . . ?
N4 N3 C13 O1 -3.9(7) . . . . ?
N4 N3 C13 N2 171.8(4) . . . . ?
N4 C14 C15 C16 -4.4(8) . . . . ?
N4 C14 C15 C20 178.9(5) . . . . ?
C1 C2 C3 Fe1 61.3(4) . . . . ?
C1 C2 C3 C4 1.9(6) . . . . ?
C2 C1 C5 Fe1 -58.0(4) . . . . ?
C2 C1 C5 C4 1.5(7) . . . . ?
C2 C3 C4 Fe1 58.0(4) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C3 C4 C5 Fe1 58.8(4) . . . . ?
C3 C4 C5 C1 -0.3(6) . . . . ?
C5 C1 C2 Fe1 58.8(4) . . . . ?
C5 C1 C2 C3 -2.1(7) . . . . ?
C6 C7 C8 Fe1 -59.8(3) . . . . ?
C6 C7 C8 C9 -1.1(6) . . . . ?
C7 C6 C10 Fe1 59.0(3) . . . . ?
C7 C6 C10 C9 -0.2(6) . . . . ?
C7 C6 C11 N1 160.3(5) . . . . ?
C7 C6 C11 C12 -20.6(8) . . . . ?
C7 C8 C9 Fe1 -58.5(4) . . . . ?
C7 C8 C9 C10 1.0(6) . . . . ?
C8 C9 C10 Fe1 -59.2(4) . . . . ?
C8 C9 C10 C6 -0.5(6) . . . . ?
C10 C6 C7 Fe1 -59.3(4) . . . . ?
C10 C6 C7 C8 0.8(6) . . . . ?
C10 C6 C11 N1 -27.2(8) . . . . ?
C10 C6 C11 C12 152.0(5) . . . . ?
C11 N1 N2 C13 173.4(4) . . . . ?
C11 C6 C7 Fe1 114.4(5) . . . . ?
C11 C6 C7 C8 174.5(5) . . . . ?
C11 C6 C10 Fe1 -114.7(5) . . . . ?
C11 C6 C10 C9 -173.9(5) . . . . ?
C13 N3 N4 Sn1 -12.5(5) . . . . ?
C13 N3 N4 C14 170.6(4) . . . . ?
C14 C15 C16 O2 4.4(8) . . . . ?
C14 C15 C16 C17 -176.1(5) . . . . ?
C14 C15 C20 C19 175.7(5) . . . . ?
C15 C16 C17 C18 0.8(8) . . . . ?
C16 C15 C20 C19 -1.0(8) . . . . ?
C16 C17 C18 C19 -1.7(9) . . . . ?
C17 C18 C19 C20 1.2(8) . . . . ?
C18 C19 C20 C15 0.2(8) . . . . ?
C20 C15 C16 O2 -179.0(5) . . . . ?
C20 C15 C16 C17 0.5(7) . . . . ?

_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 4.772
_oxdiff_exptl_absorpt_empirical_full_min 0.429
_oxdiff_exptl_absorpt_spherical_max 0.307
_oxdiff_exptl_absorpt_spherical_min 0.215
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5706(10) 17032 18509 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4294(10) 17002 18509 nmt -1.0003 -0.0003 0.0001 -0.0007 -1.0006 0.0003
0.1660 0.4743 0.9994

_twin_special_details            
;
Component 2 rotated by -179.9720° 
around [-0.00 0.00 1.00] (reciprocal) or [0.08 0.23 0.97] (direct)
;
