# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_23ma017_lah065
_database_code_depnum_ccdc_archive 'CCDC 2361237'
loop_
_audit_author_name
_audit_author_address
'Lorraine Andrade Malaspina'
;University of Bern 
Switzerland
;
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_audit_creation_date             2024-05-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 Fe N6 O2'
_chemical_formula_sum            'C42 H48 Fe N6 O2'
_chemical_formula_weight         724.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1907(2)
_cell_length_b                   24.2458(4)
_cell_length_c                   15.4249(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.8494(19)
_cell_angle_gamma                90
_cell_volume                     3791.39(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42537
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      33.161
_cell_measurement_theta_min      2.127
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
        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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0466
-1 0 0 0.0449
-1 -1 -1 0.0546
1 1 1 0.0751
1 -1 0 0.0325
1 -1 1 0.0483
-1 1 -1 0.047
0 -1 -1 0.085
0 0 -1 0.0794
0 0 1 0.0539
0 -1 1 0.0448
0 1 0 0.0539
0 -1 0 0.0505
1 1 -1 0.0494
-1 -1 1 0.0464
-1 0 1 0.037
1 0 -1 0.0497
1 1 0 0.0627
-1 -1 0 0.0401
1 -1 -1 0.0553
2 24 -16 0.0467
6 -29 5 0.0371
5 -19 15 0.0414
7 28 -7 0.0577

_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.087
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21589
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.527
_diffrn_reflns_theta_min         2.141
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  87.00   0.50    8.00    --   13.03  66.00 -38.00  196
  2  ω    -61.00  37.00   0.50    8.00    --   13.03 -66.00-173.00  196
  3  ω    -16.00  83.00   0.50    8.00    --   13.03  77.00 120.00  198
  4  ω    -25.00  68.00   0.50    8.00    --  -13.50  19.00  90.00  186
  5  ω    -19.00  29.00   0.50    8.00    --  -13.50 -99.00 -30.00   96
  6  ω    -19.00  29.00   0.50    8.00    --  -13.50 -99.00  60.00   96
  7  ω    -87.00 -42.00   0.50    8.00    --  -13.50-178.00 -60.00   90
  8  ω    -56.00  42.00   0.50    8.00    --   13.03 -77.00   0.00  196
  9  ω    -18.00  54.00   0.50    8.00    --   13.03 -99.00 -90.00  144
 10  ω    -18.00  54.00   0.50    8.00    --   13.03 -99.00 120.00  144
 11  ω    -19.00  22.00   0.50    8.00    --  -13.50 -99.00 150.00   82
 12  ω    -89.00 -40.00   0.50    8.00    --  -13.50 178.00-150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15592
_reflns_number_total             21589
_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 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         21589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.028
_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)+(0.0540P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0992
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6646(5)
 0.3354(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C16(H16), C40(H40), C19(H19), C37(H37)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C2(H2), C23(H23), C25(H25), C12(H12), C5(H5), C35(H35), C24(H24),
 C4(H4), C3(H3), C33(H33), C14(H14), C34(H34), C13(H13)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C42(H42A,H42B,H42C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,
 H41B,H41C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.14695(2) 0.74456(2) 0.50930(2) 0.02383(6) Uani 1 1 d . . . . .
O2 O 0.06876(10) 0.79866(4) 0.42639(7) 0.0295(2) Uani 1 1 d . . . . .
O1 O 0.05949(10) 0.68979(4) 0.57488(7) 0.0300(2) Uani 1 1 d . . . . .
N4 N 0.35589(11) 0.72105(4) 0.29276(7) 0.0236(2) Uani 1 1 d . . . . .
N6 N 0.32688(11) 0.66953(4) 0.39725(7) 0.0242(2) Uani 1 1 d . . . . .
N3 N 0.27727(11) 0.82758(4) 0.65440(7) 0.0228(2) Uani 1 1 d . . . . .
N5 N 0.38087(12) 0.67005(4) 0.32162(8) 0.0257(3) Uani 1 1 d . . . . .
N1 N 0.28576(12) 0.78013(5) 0.76749(8) 0.0269(3) Uani 1 1 d . . . . .
N2 N 0.30858(12) 0.83096(5) 0.74083(8) 0.0283(3) Uani 1 1 d . . . . .
C29 C 0.26749(14) 0.71728(5) 0.41876(9) 0.0242(3) Uani 1 1 d . . . . .
C28 C 0.28854(13) 0.75167(5) 0.34850(9) 0.0223(3) Uani 1 1 d . . . . .
C22 C 0.13803(14) 0.82938(5) 0.37606(9) 0.0261(3) Uani 1 1 d . . . . .
C27 C 0.24824(14) 0.80955(5) 0.33565(9) 0.0252(3) Uani 1 1 d . . . . .
C8 C 0.23461(13) 0.77730(5) 0.62370(9) 0.0234(3) Uani 1 1 d . . . . .
C31 C 0.33591(15) 0.61912(5) 0.44824(9) 0.0264(3) Uani 1 1 d . . . . .
C10 C 0.28694(14) 0.87780(5) 0.60472(9) 0.0239(3) Uani 1 1 d . . . . .
C7 C 0.24200(13) 0.74564(5) 0.70008(9) 0.0233(3) Uani 1 1 d . . . . .
C11 C 0.18930(14) 0.91767(5) 0.60991(9) 0.0262(3) Uani 1 1 d . . . . .
C1 C 0.11608(14) 0.66279(5) 0.64364(9) 0.0269(3) Uani 1 1 d . . . . .
C16 C 0.07394(14) 0.90951(6) 0.66346(10) 0.0303(3) Uani 1 1 d . . . . .
H16 H 0.076566 0.870420 0.684240 0.036 Uiso 1 1 calc R U . . .
C36 C 0.23483(15) 0.58010(5) 0.43224(9) 0.0293(3) Uani 1 1 d . . . . .
C6 C 0.20773(14) 0.68713(5) 0.70830(9) 0.0265(3) Uani 1 1 d . . . . .
C32 C 0.44181(15) 0.61302(6) 0.51172(10) 0.0322(3) Uani 1 1 d . . . . .
C40 C 0.11993(16) 0.58731(6) 0.36309(10) 0.0321(3) Uani 1 1 d . . . . .
H40 H 0.126914 0.624806 0.336944 0.039 Uiso 1 1 calc R U . . .
C15 C 0.39265(14) 0.88345(6) 0.55411(10) 0.0282(3) Uani 1 1 d . . . . .
C30 C 0.39876(15) 0.73472(6) 0.20758(10) 0.0284(3) Uani 1 1 d . . . . .
H30A H 0.484665 0.753200 0.215680 0.043 Uiso 1 1 calc R U . . .
H30B H 0.333955 0.759297 0.176185 0.043 Uiso 1 1 calc R U . . .
H30C H 0.406349 0.700822 0.173851 0.043 Uiso 1 1 calc R U . . .
C26 C 0.31935(16) 0.84649(6) 0.28813(10) 0.0307(3) Uani 1 1 d . . . . .
H26 H 0.395857 0.833786 0.263849 0.037 Uiso 1 1 calc R U . . .
C2 C 0.08274(16) 0.60696(6) 0.65503(11) 0.0346(3) Uani 1 1 d . . . . .
H2 H 0.018966 0.590170 0.614131 0.041 Uiso 1 1 calc R U . . .
C23 C 0.10048(16) 0.88473(6) 0.36088(10) 0.0333(3) Uani 1 1 d . . . . .
H23 H 0.025345 0.898546 0.385540 0.040 Uiso 1 1 calc R U . . .
C19 C 0.49725(15) 0.83897(6) 0.55345(10) 0.0345(3) Uani 1 1 d . . . . .
H19 H 0.451507 0.802425 0.549934 0.041 Uiso 1 1 calc R U . . .
C25 C 0.28114(17) 0.90061(6) 0.27581(11) 0.0386(4) Uani 1 1 d . . . . .
H25 H 0.330555 0.924895 0.243337 0.046 Uiso 1 1 calc R U . . .
C37 C 0.55036(16) 0.65599(6) 0.52889(11) 0.0370(4) Uani 1 1 d . . . . .
H37 H 0.537408 0.684642 0.482163 0.044 Uiso 1 1 calc R U . . .
C12 C 0.20189(16) 0.96631(6) 0.56311(11) 0.0346(4) Uani 1 1 d . . . . .
H12 H 0.138720 0.994904 0.565937 0.041 Uiso 1 1 calc R U . . .
C5 C 0.26705(16) 0.65422(6) 0.77604(10) 0.0339(3) Uani 1 1 d . . . . .
H5 H 0.331798 0.670028 0.817341 0.041 Uiso 1 1 calc R U . . .
C35 C 0.24534(17) 0.53273(6) 0.48357(11) 0.0367(4) Uani 1 1 d . . . . .
H35 H 0.180119 0.504781 0.474133 0.044 Uiso 1 1 calc R U . . .
C24 C 0.16945(18) 0.91931(6) 0.31141(11) 0.0392(4) Uani 1 1 d . . . . .
H24 H 0.140568 0.956234 0.301495 0.047 Uiso 1 1 calc R U . . .
C4 C 0.23372(17) 0.59945(6) 0.78420(12) 0.0408(4) Uani 1 1 d . . . . .
H4 H 0.274602 0.577916 0.830831 0.049 Uiso 1 1 calc R U . . .
C3 C 0.13991(18) 0.57616(6) 0.72362(12) 0.0411(4) Uani 1 1 d . . . . .
H3 H 0.115010 0.538694 0.729553 0.049 Uiso 1 1 calc R U . . .
C33 C 0.44518(17) 0.56515(7) 0.56192(11) 0.0404(4) Uani 1 1 d . . . . .
H33 H 0.515271 0.559693 0.606603 0.048 Uiso 1 1 calc R U . . .
C14 C 0.39870(16) 0.93256(6) 0.50801(11) 0.0369(4) Uani 1 1 d . . . . .
H14 H 0.468534 0.938148 0.472598 0.044 Uiso 1 1 calc R U . . .
C9 C 0.30213(19) 0.77112(7) 0.86190(10) 0.0398(4) Uani 1 1 d . . . . .
H9A H 0.384190 0.750833 0.877930 0.060 Uiso 1 1 calc R U . . .
H9B H 0.227345 0.749725 0.878990 0.060 Uiso 1 1 calc R U . . .
H9C H 0.305793 0.806795 0.891931 0.060 Uiso 1 1 calc R U . . .
C34 C 0.34798(18) 0.52555(6) 0.54757(12) 0.0424(4) Uani 1 1 d . . . . .
H34 H 0.352117 0.493083 0.582224 0.051 Uiso 1 1 calc R U . . .
C13 C 0.30504(17) 0.97334(6) 0.51278(12) 0.0399(4) Uani 1 1 d . . . . .
H13 H 0.311757 1.006620 0.481026 0.048 Uiso 1 1 calc R U . . .
C17 C 0.08669(18) 0.94665(7) 0.74387(11) 0.0467(4) Uani 1 1 d . . . . .
H17A H 0.170454 0.939024 0.778867 0.070 Uiso 1 1 calc R U . . .
H17B H 0.013400 0.939381 0.778754 0.070 Uiso 1 1 calc R U . . .
H17C H 0.084395 0.985374 0.725564 0.070 Uiso 1 1 calc R U . . .
C18 C -0.05776(17) 0.91823(8) 0.60922(13) 0.0509(5) Uani 1 1 d . . . . .
H18A H -0.063355 0.956315 0.587883 0.076 Uiso 1 1 calc R U . . .
H18B H -0.129788 0.911194 0.645276 0.076 Uiso 1 1 calc R U . . .
H18C H -0.064929 0.892798 0.559583 0.076 Uiso 1 1 calc R U . . .
C42 C -0.01213(17) 0.58396(8) 0.40192(12) 0.0478(4) Uani 1 1 d . . . . .
H42A H -0.022117 0.547232 0.426950 0.072 Uiso 1 1 calc R U . . .
H42B H -0.084232 0.590596 0.356049 0.072 Uiso 1 1 calc R U . . .
H42C H -0.014630 0.611902 0.447625 0.072 Uiso 1 1 calc R U . . .
C38 C 0.68814(17) 0.63081(8) 0.52606(13) 0.0469(4) Uani 1 1 d . . . . .
H38A H 0.754884 0.659915 0.534870 0.070 Uiso 1 1 calc R U . . .
H38B H 0.693654 0.613314 0.469275 0.070 Uiso 1 1 calc R U . . .
H38C H 0.703792 0.603117 0.572245 0.070 Uiso 1 1 calc R U . . .
C39 C 0.53921(18) 0.68419(8) 0.61637(13) 0.0492(5) Uani 1 1 d . . . . .
H39A H 0.550801 0.656763 0.663194 0.074 Uiso 1 1 calc R U . . .
H39B H 0.452053 0.701322 0.615972 0.074 Uiso 1 1 calc R U . . .
H39C H 0.607606 0.712563 0.626066 0.074 Uiso 1 1 calc R U . . .
C41 C 0.1257(2) 0.54485(7) 0.29051(12) 0.0523(5) Uani 1 1 d . . . . .
H41A H 0.209743 0.548357 0.265273 0.079 Uiso 1 1 calc R U . . .
H41B H 0.052702 0.551251 0.245175 0.079 Uiso 1 1 calc R U . . .
H41C H 0.118338 0.507676 0.314493 0.079 Uiso 1 1 calc R U . . .
C21 C 0.58031(19) 0.84289(9) 0.47703(13) 0.0571(5) Uani 1 1 d . . . . .
H21A H 0.522264 0.843735 0.422339 0.086 Uiso 1 1 calc R U . . .
H21B H 0.638792 0.810790 0.477270 0.086 Uiso 1 1 calc R U . . .
H21C H 0.633346 0.876665 0.482307 0.086 Uiso 1 1 calc R U . . .
C20 C 0.58949(18) 0.84026(8) 0.63844(12) 0.0511(5) Uani 1 1 d . . . . .
H20A H 0.634723 0.875945 0.643895 0.077 Uiso 1 1 calc R U . . .
H20B H 0.654857 0.810656 0.637709 0.077 Uiso 1 1 calc R U . . .
H20C H 0.537845 0.834990 0.688027 0.077 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 O2 1.9451(10) . ?
Fe1 O1 1.9402(10) . ?
Fe1 C29 2.0607(14) . ?
Fe1 C8 2.0544(14) . ?
O2 C22 1.3295(17) . ?
O1 C1 1.3272(18) . ?
N4 N5 1.3299(15) . ?
N4 C28 1.3718(17) . ?
N4 C30 1.4644(18) . ?
N6 N5 1.3397(16) . ?
N6 C29 1.3629(16) . ?
N6 C31 1.4512(16) . ?
N3 N2 1.3414(16) . ?
N3 C8 1.3629(17) . ?
N3 C10 1.4474(17) . ?
N1 N2 1.3273(16) . ?
N1 C7 1.3729(18) . ?
N1 C9 1.465(2) . ?
C29 C28 1.4011(18) . ?
C28 C27 1.4698(18) . ?
C22 C27 1.423(2) . ?
C22 C23 1.4085(19) . ?
C27 C26 1.405(2) . ?
C8 C7 1.4017(19) . ?
C31 C36 1.402(2) . ?
C31 C32 1.389(2) . ?
C10 C11 1.3953(19) . ?
C10 C15 1.400(2) . ?
C7 C6 1.4695(18) . ?
C11 C16 1.517(2) . ?
C11 C12 1.396(2) . ?
C1 C6 1.423(2) . ?
C1 C2 1.411(2) . ?
C16 H16 1.0000 . ?
C16 C17 1.528(2) . ?
C16 C18 1.522(2) . ?
C36 C40 1.512(2) . ?
C36 C35 1.393(2) . ?
C6 C5 1.402(2) . ?
C32 C37 1.523(2) . ?
C32 C33 1.394(2) . ?
C40 H40 1.0000 . ?
C40 C42 1.530(2) . ?
C40 C41 1.526(2) . ?
C15 C19 1.517(2) . ?
C15 C14 1.392(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.376(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.374(2) . ?
C19 H19 1.0000 . ?
C19 C21 1.523(2) . ?
C19 C20 1.534(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.389(2) . ?
C37 H37 1.0000 . ?
C37 C38 1.536(2) . ?
C37 C39 1.527(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.380(2) . ?
C35 H35 0.9500 . ?
C35 C34 1.374(2) . ?
C24 H24 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.387(3) . ?
C3 H3 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.381(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C34 H34 0.9500 . ?
C13 H13 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
O2 Fe1 C29 90.19(5) . . ?
O2 Fe1 C8 114.66(5) . . ?
O1 Fe1 O2 128.70(4) . . ?
O1 Fe1 C29 118.10(5) . . ?
O1 Fe1 C8 89.96(5) . . ?
C8 Fe1 C29 117.97(5) . . ?
C22 O2 Fe1 123.74(9) . . ?
C1 O1 Fe1 124.68(9) . . ?
N5 N4 C28 112.61(11) . . ?
N5 N4 C30 116.51(11) . . ?
C28 N4 C30 130.84(11) . . ?
N5 N6 C29 115.84(11) . . ?
N5 N6 C31 118.09(10) . . ?
C29 N6 C31 126.07(11) . . ?
N2 N3 C8 115.79(11) . . ?
N2 N3 C10 116.91(10) . . ?
C8 N3 C10 127.24(11) . . ?
N4 N5 N6 102.63(10) . . ?
N2 N1 C7 112.61(11) . . ?
N2 N1 C9 116.14(12) . . ?
C7 N1 C9 131.10(12) . . ?
N1 N2 N3 102.70(10) . . ?
N6 C29 Fe1 138.39(10) . . ?
N6 C29 C28 102.15(11) . . ?
C28 C29 Fe1 118.82(9) . . ?
N4 C28 C29 106.77(11) . . ?
N4 C28 C27 125.66(12) . . ?
C29 C28 C27 127.57(12) . . ?
O2 C22 C27 123.81(12) . . ?
O2 C22 C23 118.64(13) . . ?
C23 C22 C27 117.55(13) . . ?
C22 C27 C28 119.07(12) . . ?
C26 C27 C28 121.82(13) . . ?
C26 C27 C22 119.04(12) . . ?
N3 C8 Fe1 137.68(10) . . ?
N3 C8 C7 102.12(12) . . ?
C7 C8 Fe1 119.45(9) . . ?
C36 C31 N6 117.91(13) . . ?
C32 C31 N6 118.26(12) . . ?
C32 C31 C36 123.80(13) . . ?
C11 C10 N3 117.71(12) . . ?
C11 C10 C15 123.92(13) . . ?
C15 C10 N3 118.37(12) . . ?
N1 C7 C8 106.77(11) . . ?
N1 C7 C6 125.75(13) . . ?
C8 C7 C6 127.47(13) . . ?
C10 C11 C16 122.53(12) . . ?
C10 C11 C12 116.88(13) . . ?
C12 C11 C16 120.59(13) . . ?
O1 C1 C6 123.78(12) . . ?
O1 C1 C2 118.83(14) . . ?
C2 C1 C6 117.37(14) . . ?
C11 C16 H16 107.5 . . ?
C11 C16 C17 111.02(13) . . ?
C11 C16 C18 111.81(14) . . ?
C17 C16 H16 107.5 . . ?
C18 C16 H16 107.5 . . ?
C18 C16 C17 111.20(14) . . ?
C31 C36 C40 123.28(12) . . ?
C35 C36 C31 116.35(14) . . ?
C35 C36 C40 120.37(13) . . ?
C1 C6 C7 118.99(13) . . ?
C5 C6 C7 121.71(14) . . ?
C5 C6 C1 119.25(13) . . ?
C31 C32 C37 123.23(13) . . ?
C31 C32 C33 116.98(14) . . ?
C33 C32 C37 119.78(14) . . ?
C36 C40 H40 107.9 . . ?
C36 C40 C42 111.51(13) . . ?
C36 C40 C41 110.77(13) . . ?
C42 C40 H40 107.9 . . ?
C41 C40 H40 107.9 . . ?
C41 C40 C42 110.64(14) . . ?
C10 C15 C19 121.02(13) . . ?
C14 C15 C10 116.44(13) . . ?
C14 C15 C19 122.49(14) . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C26 H26 119.1 . . ?
C25 C26 C27 121.75(15) . . ?
C25 C26 H26 119.1 . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.89(15) . . ?
C3 C2 H2 119.1 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.86(15) . . ?
C24 C23 H23 119.1 . . ?
C15 C19 H19 107.8 . . ?
C15 C19 C21 114.03(14) . . ?
C15 C19 C20 110.46(13) . . ?
C21 C19 H19 107.8 . . ?
C21 C19 C20 108.65(15) . . ?
C20 C19 H19 107.8 . . ?
C26 C25 H25 120.4 . . ?
C26 C25 C24 119.22(14) . . ?
C24 C25 H25 120.4 . . ?
C32 C37 H37 108.0 . . ?
C32 C37 C38 111.90(14) . . ?
C32 C37 C39 109.98(14) . . ?
C38 C37 H37 108.0 . . ?
C39 C37 H37 108.0 . . ?
C39 C37 C38 110.71(14) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.73(14) . . ?
C13 C12 H12 119.6 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.63(15) . . ?
C4 C5 H5 119.2 . . ?
C36 C35 H35 119.3 . . ?
C34 C35 C36 121.44(15) . . ?
C34 C35 H35 119.3 . . ?
C23 C24 C25 120.43(14) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.32(15) . . ?
C3 C4 H4 120.3 . . ?
C2 C3 C4 120.40(14) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.89(16) . . ?
C34 C33 H33 119.6 . . ?
C15 C14 H14 119.4 . . ?
C13 C14 C15 121.23(15) . . ?
C13 C14 H14 119.4 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C35 C34 C33 120.52(14) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C12 C13 C14 120.78(14) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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 O2 C22 C27 38.90(18) . . . . ?
Fe1 O2 C22 C23 -141.58(11) . . . . ?
Fe1 O1 C1 C6 38.03(18) . . . . ?
Fe1 O1 C1 C2 -143.13(11) . . . . ?
Fe1 C29 C28 N4 -171.78(9) . . . . ?
Fe1 C29 C28 C27 8.63(19) . . . . ?
Fe1 C8 C7 N1 -170.91(9) . . . . ?
Fe1 C8 C7 C6 8.02(19) . . . . ?
O2 C22 C27 C28 0.8(2) . . . . ?
O2 C22 C27 C26 -176.10(13) . . . . ?
O2 C22 C23 C24 178.31(14) . . . . ?
O1 C1 C6 C7 0.6(2) . . . . ?
O1 C1 C6 C5 -176.73(13) . . . . ?
O1 C1 C2 C3 178.42(14) . . . . ?
N4 C28 C27 C22 154.71(14) . . . . ?
N4 C28 C27 C26 -28.4(2) . . . . ?
N6 C29 C28 N4 0.71(14) . . . . ?
N6 C29 C28 C27 -178.88(13) . . . . ?
N6 C31 C36 C40 1.9(2) . . . . ?
N6 C31 C36 C35 -178.75(12) . . . . ?
N6 C31 C32 C37 -1.5(2) . . . . ?
N6 C31 C32 C33 177.59(13) . . . . ?
N3 C8 C7 N1 0.89(14) . . . . ?
N3 C8 C7 C6 179.83(13) . . . . ?
N3 C10 C11 C16 -1.4(2) . . . . ?
N3 C10 C11 C12 178.62(12) . . . . ?
N3 C10 C15 C19 -2.0(2) . . . . ?
N3 C10 C15 C14 -179.48(12) . . . . ?
N5 N4 C28 C29 -0.53(15) . . . . ?
N5 N4 C28 C27 179.07(13) . . . . ?
N5 N6 C29 Fe1 169.35(11) . . . . ?
N5 N6 C29 C28 -0.72(16) . . . . ?
N5 N6 C31 C36 -89.43(16) . . . . ?
N5 N6 C31 C32 92.46(15) . . . . ?
N1 C7 C6 C1 154.27(14) . . . . ?
N1 C7 C6 C5 -28.4(2) . . . . ?
N2 N3 C8 Fe1 168.56(11) . . . . ?
N2 N3 C8 C7 -0.81(15) . . . . ?
N2 N3 C10 C11 -74.49(16) . . . . ?
N2 N3 C10 C15 105.87(14) . . . . ?
N2 N1 C7 C8 -0.77(16) . . . . ?
N2 N1 C7 C6 -179.73(13) . . . . ?
C29 N6 N5 N4 0.42(15) . . . . ?
C29 N6 C31 C36 90.32(17) . . . . ?
C29 N6 C31 C32 -87.79(17) . . . . ?
C29 C28 C27 C22 -25.8(2) . . . . ?
C29 C28 C27 C26 151.07(15) . . . . ?
C28 N4 N5 N6 0.09(14) . . . . ?
C28 C27 C26 C25 179.69(15) . . . . ?
C22 C27 C26 C25 -3.5(2) . . . . ?
C22 C23 C24 C25 -1.2(3) . . . . ?
C27 C22 C23 C24 -2.1(2) . . . . ?
C27 C26 C25 C24 0.1(2) . . . . ?
C8 N3 N2 N1 0.37(15) . . . . ?
C8 N3 C10 C11 102.63(16) . . . . ?
C8 N3 C10 C15 -77.00(18) . . . . ?
C8 C7 C6 C1 -24.5(2) . . . . ?
C8 C7 C6 C5 152.81(14) . . . . ?
C31 N6 N5 N4 -179.81(12) . . . . ?
C31 N6 C29 Fe1 -10.4(2) . . . . ?
C31 N6 C29 C28 179.52(13) . . . . ?
C31 C36 C40 C42 -123.18(15) . . . . ?
C31 C36 C40 C41 113.14(16) . . . . ?
C31 C36 C35 C34 1.4(2) . . . . ?
C31 C32 C37 C38 -126.79(16) . . . . ?
C31 C32 C37 C39 109.73(17) . . . . ?
C31 C32 C33 C34 1.0(2) . . . . ?
C10 N3 N2 N1 177.83(11) . . . . ?
C10 N3 C8 Fe1 -8.6(2) . . . . ?
C10 N3 C8 C7 -177.96(12) . . . . ?
C10 C11 C16 C17 109.29(16) . . . . ?
C10 C11 C16 C18 -125.89(15) . . . . ?
C10 C11 C12 C13 1.5(2) . . . . ?
C10 C15 C19 C21 162.87(15) . . . . ?
C10 C15 C19 C20 -74.44(18) . . . . ?
C10 C15 C14 C13 0.3(2) . . . . ?
C7 N1 N2 N3 0.27(15) . . . . ?
C7 C6 C5 C4 179.29(14) . . . . ?
C11 C10 C15 C19 178.40(13) . . . . ?
C11 C10 C15 C14 0.9(2) . . . . ?
C11 C12 C13 C14 -0.4(2) . . . . ?
C1 C6 C5 C4 -3.4(2) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C16 C11 C12 C13 -178.52(14) . . . . ?
C36 C31 C32 C37 -179.47(14) . . . . ?
C36 C31 C32 C33 -0.4(2) . . . . ?
C36 C35 C34 C33 -0.9(3) . . . . ?
C6 C1 C2 C3 -2.7(2) . . . . ?
C6 C5 C4 C3 0.5(2) . . . . ?
C32 C31 C36 C40 179.85(14) . . . . ?
C32 C31 C36 C35 -0.7(2) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C40 C36 C35 C34 -179.18(15) . . . . ?
C15 C10 C11 C16 178.24(13) . . . . ?
C15 C10 C11 C12 -1.8(2) . . . . ?
C15 C14 C13 C12 -0.5(3) . . . . ?
C30 N4 N5 N6 -177.73(12) . . . . ?
C30 N4 C28 C29 176.89(14) . . . . ?
C30 N4 C28 C27 -3.5(2) . . . . ?
C26 C25 C24 C23 2.2(3) . . . . ?
C2 C1 C6 C7 -178.24(13) . . . . ?
C2 C1 C6 C5 4.4(2) . . . . ?
C23 C22 C27 C28 -178.70(13) . . . . ?
C23 C22 C27 C26 4.4(2) . . . . ?
C19 C15 C14 C13 -177.19(15) . . . . ?
C37 C32 C33 C34 -179.94(15) . . . . ?
C12 C11 C16 C17 -70.71(18) . . . . ?
C12 C11 C16 C18 54.12(19) . . . . ?
C5 C4 C3 C2 1.4(3) . . . . ?
C35 C36 C40 C42 57.44(18) . . . . ?
C35 C36 C40 C41 -66.24(18) . . . . ?
C33 C32 C37 C38 54.2(2) . . . . ?
C33 C32 C37 C39 -69.32(19) . . . . ?
C14 C15 C19 C21 -19.8(2) . . . . ?
C14 C15 C19 C20 102.90(18) . . . . ?
C9 N1 N2 N3 -175.78(12) . . . . ?
C9 N1 C7 C8 174.53(15) . . . . ?
C9 N1 C7 C6 -4.4(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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6646(5)
2 0.3354(5)

_twin_special_details            
;
Component 2 rotated by -179.9719° 
around [1.00 0.00 0.00] (reciprocal) or [1.00 0.00 0.07] (direct)
;
####################################################################### 
# 
# 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_23ma022_absorption
_database_code_depnum_ccdc_archive 'CCDC 2361238'
loop_
_audit_author_name
_audit_author_address
'Lorraine Andrade Malaspina'
;University of Bern 
Switzerland
;
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_audit_creation_date             2023-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        LAH070
_chemical_formula_moiety         'C38 H44 Fe N6 O2'
_chemical_formula_sum            'C38 H44 Fe N6 O2'
_chemical_formula_weight         672.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         C38H44FeN6O2
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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   12.26012(12)
_cell_length_b                   34.8934(3)
_cell_length_c                   8.50505(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.1610(8)
_cell_angle_gamma                90
_cell_volume                     3581.37(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    117086
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      33.7010
_cell_measurement_theta_min      2.3240
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.86a (Rigaku Oxford Diffraction, 2023)
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 orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 2 0.0629
2 2 1 0.0774
2 1 -1 0.0645
1 0 -2 0.0714
13 33 -2 0.0710
12 25 -7 0.0601
-6 -46 0 0.0637
8 34 -8 0.0573
5 37 -8 0.0642
4 48 -2 0.0814
5 -47 -2 0.0440
2 22 -11 0.0808
-5 47 2 0.0920
-10 39 -1 0.0760
-1 2 0 0.0736
12 -27 4 0.0704
2 -1 1 0.0676
-2 1 0 0.0586
2 -1 0 0.0575
-2 -1 0 0.0460

_exptl_crystal_preparation       N/A
_exptl_crystal_recrystallization_method 
'Concentrated solution in THF was layered with hexane in an NMR tube.'
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.116
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
-0.9999 0.0002 1.9997 0.0104 0.0013 0.1689
2.0003 2.0002 0.9997 -0.1415 0.0391 0.0681
2.0001 0.9999 -1.0000 -0.0911 0.0259 -0.0944
0.9999 -0.0002 -1.9997 -0.0104 -0.0013 -0.1689
13.0012 33.0037 -2.0004 -0.9554 -0.2266 -0.2296
12.0006 25.0023 -6.9996 -0.7225 -0.1926 -0.6329
-6.0008 -46.0063 0.0003 0.7766 0.6291 0.0076
8.0002 34.0039 -7.9992 -0.5936 -0.4830 -0.6782
5.0000 37.0046 -7.9990 -0.4733 -0.6236 -0.6543
4.0005 48.0067 -1.9999 -0.6563 -0.7535 -0.1535
5.0000 -47.0074 -2.0000 0.2724 0.9390 -0.2337
1.9994 22.0024 -10.9983 -0.1074 -0.4951 -0.8870
-5.0000 47.0074 2.0000 -0.2724 -0.9390 0.2337
-10.0008 39.0065 -0.9992 0.1222 -0.9918 0.0208
-1.0001 2.0004 0.0001 0.0298 -0.0644 0.0087
12.0013 -27.0047 3.9986 -0.4067 0.8865 0.2167
2.0003 -1.0002 0.9997 -0.1105 0.0916 0.0658
-2.0002 1.0003 0.0001 0.0905 -0.0763 0.0151
2.0002 -1.0003 -0.0001 -0.0905 0.0763 -0.0151
-2.0002 -1.0000 0.0001 0.1111 -0.0412 0.0136

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0068
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            152558
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.620
_diffrn_reflns_theta_max         24.620
_diffrn_reflns_theta_min         2.335
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -17.00   0.50    3.50    --  -13.54 130.00  95.00  114
  2  ω    -80.00 -22.00   0.50    3.50    --  -13.54 140.00 -91.00  116
  3  ω    -25.00  94.00   0.50    3.50    --   13.07  19.00 150.00  238
  4  ω    -25.00  67.00   0.50    3.50    --  -13.54  19.00  90.00  184
  5  ω    -19.00  29.00   0.50    3.50    --  -13.54 -99.00  30.00   96
  6  ω    -35.00  63.00   0.50    3.50    --  -13.54  57.00 -30.00  196
  7  ω    -94.00   7.00   0.50    3.50    --  -13.54 -38.00-150.00  202
  8  ω    -78.00 -20.00   0.50    3.50    --  -13.54 136.00-142.55  116
  9  ω    -87.00 -42.00   0.50    3.50    --  -13.54-178.00  60.00   90
 10  ω    -78.00 -20.00   0.50    3.50    --  -13.54 136.00 -23.15  116
 11  ω    -90.00   8.00   0.50    3.50    --  -13.54 -57.00 120.00  196
 12  ω    -90.00   8.00   0.50    3.50    --  -13.54 -57.00 -60.00  196
 13  ω    -68.00  28.00   0.50    3.50    --   13.07 -19.00 150.00  192
 14  ω    -62.00  88.00   0.50    3.50    --   13.07   0.00-180.00  300
 15  ω    -75.00 -18.00   0.50    3.50    --  -13.54 132.00  54.38  114
 16  ω    -82.00 -23.00   0.50    3.50    --  -13.54 142.00 122.35  118
 17  ω    -25.00  67.00   0.50    3.50    --  -13.54  19.00 -90.00  184
 18  ω    -19.00  29.00   0.50    3.50    --  -13.54 -99.00-180.00   96
 19  ω    -86.00 -26.00   0.50    3.50    --  -13.54 148.00 130.10  120
 20  ω    -77.00 -19.00   0.50    3.50    --  -13.54 135.00   2.67  116
 21  ω    -80.00 -21.00   0.50    3.50    --  -13.54 139.00 -89.65  118
 22  ω    -79.00 -21.00   0.50    3.50    --  -13.54 138.00 171.69  116
 23  ω    -62.00 -31.00   0.50    3.50    --   13.07   0.00-150.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0504095000
_diffrn_orient_matrix_UB_12      -0.0103049000
_diffrn_orient_matrix_UB_13      -0.0200138000
_diffrn_orient_matrix_UB_21      0.0293686000
_diffrn_orient_matrix_UB_22      -0.0175047000
_diffrn_orient_matrix_UB_23      0.0153407000
_diffrn_orient_matrix_UB_31      -0.0071654000
_diffrn_orient_matrix_UB_32      0.0007692000
_diffrn_orient_matrix_UB_33      0.0808816000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5768
_reflns_number_total             6014
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6014
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.035
_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)+(0.0288P)²+1.9420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0660
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31), C36(H36), C33(H33), C12(H12), C17(H17), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C37(H37A,H37B), C35(H35A,H35B), C30(H30A,H30B), C38(H38A,
 H38B), C34(H34A,H34B), C32(H32A,H32B), C11(H11A,H11B), C15(H15A,H15B),
 C19(H19A,H19B), C18(H18A,H18B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C4(H4), C21(H21), C5(H5), C24(H24), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.40368(2) 0.60074(2) 0.45242(2) 0.01948(7) Uani 1 1 d . . . . .
O2 O 0.48280(8) 0.62660(3) 0.64104(11) 0.0253(2) Uani 1 1 d . . . . .
O1 O 0.29797(8) 0.56228(3) 0.49814(11) 0.0247(2) Uani 1 1 d . . . . .
N3 N 0.58211(9) 0.55228(3) 0.29628(13) 0.0209(2) Uani 1 1 d . . . . .
N1 N 0.49854(10) 0.50081(3) 0.23659(14) 0.0229(2) Uani 1 1 d . . . . .
N6 N 0.29571(9) 0.66673(3) 0.21270(13) 0.0210(2) Uani 1 1 d . . . . .
N4 N 0.35958(10) 0.71725(3) 0.32433(13) 0.0237(3) Uani 1 1 d . . . . .
N2 N 0.59604(10) 0.51734(3) 0.23902(14) 0.0250(3) Uani 1 1 d . . . . .
N5 N 0.28948(10) 0.70476(3) 0.19813(14) 0.0249(3) Uani 1 1 d . . . . .
C8 C 0.47971(11) 0.55922(4) 0.33279(15) 0.0201(3) Uani 1 1 d . . . . .
C7 C 0.42413(11) 0.52476(4) 0.28972(15) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.25198(11) 0.53480(4) 0.40267(16) 0.0219(3) Uani 1 1 d . . . . .
C27 C 0.36709(11) 0.65366(4) 0.34388(15) 0.0207(3) Uani 1 1 d . . . . .
C29 C 0.23855(11) 0.64326(4) 0.07572(15) 0.0203(3) Uani 1 1 d . . . . .
C16 C 0.63805(12) 0.61676(4) 0.23009(18) 0.0275(3) Uani 1 1 d . . . . .
H16A H 0.574922 0.627465 0.274010 0.033 Uiso 1 1 calc R U . . .
H16B H 0.612878 0.611635 0.114914 0.033 Uiso 1 1 calc R U . . .
C6 C 0.30804(11) 0.51531(4) 0.29297(16) 0.0211(3) Uani 1 1 d . . . . .
C31 C 0.09204(12) 0.64163(4) -0.16914(17) 0.0267(3) Uani 1 1 d . . . . .
H31 H 0.031911 0.656614 -0.237011 0.032 Uiso 1 1 calc R U . . .
C10 C 0.67731(11) 0.57946(4) 0.31674(16) 0.0215(3) Uani 1 1 d . . . . .
C36 C 0.27116(12) 0.60723(4) -0.16558(16) 0.0256(3) Uani 1 1 d . . . . .
H36 H 0.327920 0.599677 -0.231014 0.031 Uiso 1 1 calc R U . . .
C37 C 0.17954(12) 0.63041(4) -0.26873(16) 0.0276(3) Uani 1 1 d . . . . .
H37A H 0.144895 0.614943 -0.361828 0.033 Uiso 1 1 calc R U . . .
H37B H 0.211431 0.653763 -0.308851 0.033 Uiso 1 1 calc R U . . .
C20 C 0.52711(11) 0.66074(4) 0.66291(16) 0.0225(3) Uani 1 1 d . . . . .
C35 C 0.32600(11) 0.63170(4) -0.02376(16) 0.0231(3) Uani 1 1 d . . . . .
H35A H 0.385808 0.616917 0.043117 0.028 Uiso 1 1 calc R U . . .
H35B H 0.359127 0.654908 -0.063011 0.028 Uiso 1 1 calc R U . . .
C26 C 0.41096(11) 0.68777(4) 0.41636(16) 0.0215(3) Uani 1 1 d . . . . .
C25 C 0.49803(11) 0.69245(4) 0.55736(16) 0.0228(3) Uani 1 1 d . . . . .
C30 C 0.14600(12) 0.66639(4) -0.02668(17) 0.0256(3) Uani 1 1 d . . . . .
H30A H 0.176962 0.690035 -0.065773 0.031 Uiso 1 1 calc R U . . .
H30B H 0.089767 0.673828 0.038083 0.031 Uiso 1 1 calc R U . . .
C3 C 0.08510(13) 0.49865(4) 0.2955(2) 0.0345(4) Uani 1 1 d . . . . .
H3 H 0.010125 0.492432 0.298986 0.041 Uiso 1 1 calc R U . . .
C9 C 0.49099(13) 0.46018(4) 0.19333(19) 0.0320(3) Uani 1 1 d . . . . .
H9A H 0.461658 0.457632 0.078936 0.048 Uiso 1 1 calc R U . . .
H9B H 0.441431 0.447147 0.254710 0.048 Uiso 1 1 calc R U . . .
H9C H 0.564820 0.448555 0.217386 0.048 Uiso 1 1 calc R U . . .
C38 C 0.22202(13) 0.57121(4) -0.10295(17) 0.0291(3) Uani 1 1 d . . . . .
H38A H 0.281481 0.556229 -0.036319 0.035 Uiso 1 1 calc R U . . .
H38B H 0.187754 0.554965 -0.193774 0.035 Uiso 1 1 calc R U . . .
C2 C 0.14087(12) 0.52446(4) 0.40358(18) 0.0295(3) Uani 1 1 d . . . . .
H2 H 0.103350 0.535600 0.480940 0.035 Uiso 1 1 calc R U . . .
C34 C 0.18936(12) 0.60730(4) 0.13864(16) 0.0249(3) Uani 1 1 d . . . . .
H34A H 0.133573 0.614647 0.204314 0.030 Uiso 1 1 calc R U . . .
H34B H 0.248527 0.592484 0.206645 0.030 Uiso 1 1 calc R U . . .
C33 C 0.13462(12) 0.58260(4) -0.00356(17) 0.0277(3) Uani 1 1 d . . . . .
H33 H 0.102501 0.559002 0.036997 0.033 Uiso 1 1 calc R U . . .
C32 C 0.04252(12) 0.60548(4) -0.10759(18) 0.0302(3) Uani 1 1 d . . . . .
H32A H -0.014710 0.612683 -0.044162 0.036 Uiso 1 1 calc R U . . .
H32B H 0.006996 0.589601 -0.198866 0.036 Uiso 1 1 calc R U . . .
C28 C 0.36081(14) 0.75901(4) 0.34712(18) 0.0317(3) Uani 1 1 d . . . . .
H28A H 0.428858 0.769658 0.319192 0.048 Uiso 1 1 calc R U . . .
H28B H 0.358041 0.764861 0.459046 0.048 Uiso 1 1 calc R U . . .
H28C H 0.296358 0.770356 0.278324 0.048 Uiso 1 1 calc R U . . .
C4 C 0.13777(13) 0.48171(4) 0.18163(19) 0.0326(3) Uani 1 1 d . . . . .
H4 H 0.098643 0.464667 0.104546 0.039 Uiso 1 1 calc R U . . .
C21 C 0.61019(13) 0.66677(4) 0.79839(17) 0.0309(3) Uani 1 1 d . . . . .
H21 H 0.628158 0.646457 0.872822 0.037 Uiso 1 1 calc R U . . .
C5 C 0.24792(12) 0.48999(4) 0.18210(17) 0.0269(3) Uani 1 1 d . . . . .
H5 H 0.284181 0.478168 0.104857 0.032 Uiso 1 1 calc R U . . .
C11 C 0.77391(12) 0.56263(4) 0.24702(18) 0.0291(3) Uani 1 1 d . . . . .
H11A H 0.749630 0.557006 0.132076 0.035 Uiso 1 1 calc R U . . .
H11B H 0.798971 0.538391 0.302325 0.035 Uiso 1 1 calc R U . . .
C12 C 0.86941(12) 0.59163(5) 0.26875(19) 0.0318(3) Uani 1 1 d . . . . .
H12 H 0.932670 0.580806 0.223203 0.038 Uiso 1 1 calc R U . . .
C24 C 0.55897(13) 0.72656(4) 0.58838(18) 0.0310(3) Uani 1 1 d . . . . .
H24 H 0.542713 0.747319 0.515775 0.037 Uiso 1 1 calc R U . . .
C15 C 0.71512(12) 0.58711(4) 0.49540(16) 0.0270(3) Uani 1 1 d . . . . .
H15A H 0.740148 0.562917 0.551113 0.032 Uiso 1 1 calc R U . . .
H15B H 0.652627 0.597400 0.542004 0.032 Uiso 1 1 calc R U . . .
C17 C 0.73406(13) 0.64561(4) 0.2524(2) 0.0349(4) Uani 1 1 d . . . . .
H17 H 0.708745 0.670064 0.196293 0.042 Uiso 1 1 calc R U . . .
C22 C 0.66599(14) 0.70093(5) 0.82651(19) 0.0372(4) Uani 1 1 d . . . . .
H22 H 0.721428 0.703894 0.918973 0.045 Uiso 1 1 calc R U . . .
C19 C 0.83049(13) 0.62894(5) 0.1822(2) 0.0364(4) Uani 1 1 d . . . . .
H19A H 0.806347 0.623871 0.066725 0.044 Uiso 1 1 calc R U . . .
H19B H 0.892360 0.647554 0.194650 0.044 Uiso 1 1 calc R U . . .
C23 C 0.64135(14) 0.73107(5) 0.7199(2) 0.0378(4) Uani 1 1 d . . . . .
H23 H 0.680819 0.754562 0.737361 0.045 Uiso 1 1 calc R U . . .
C18 C 0.77126(13) 0.65345(5) 0.4306(2) 0.0399(4) Uani 1 1 d . . . . .
H18A H 0.708828 0.664266 0.475811 0.048 Uiso 1 1 calc R U . . .
H18B H 0.832326 0.672395 0.446031 0.048 Uiso 1 1 calc R U . . .
C13 C 0.90726(12) 0.59961(5) 0.44697(19) 0.0360(4) Uani 1 1 d . . . . .
H13A H 0.969624 0.618038 0.461980 0.043 Uiso 1 1 calc R U . . .
H13B H 0.933271 0.575550 0.503025 0.043 Uiso 1 1 calc R U . . .
C14 C 0.81059(13) 0.61616(5) 0.51704(19) 0.0344(4) Uani 1 1 d . . . . .
H14 H 0.835439 0.621453 0.633402 0.041 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 O2 1.9442(9) . ?
Fe1 O1 1.9518(9) . ?
Fe1 C8 2.0827(13) . ?
Fe1 C27 2.0778(14) . ?
O2 C20 1.3089(17) . ?
O1 C1 1.3173(16) . ?
N3 N2 1.3349(16) . ?
N3 C8 1.3670(17) . ?
N3 C10 1.4903(17) . ?
N1 N2 1.3240(16) . ?
N1 C7 1.3713(18) . ?
N1 C9 1.4636(18) . ?
N6 N5 1.3339(16) . ?
N6 C27 1.3689(17) . ?
N6 C29 1.4936(16) . ?
N4 N5 1.3248(16) . ?
N4 C26 1.3761(18) . ?
N4 C28 1.4696(17) . ?
C8 C7 1.3987(19) . ?
C7 C6 1.4660(19) . ?
C1 C6 1.4253(19) . ?
C1 C2 1.411(2) . ?
C27 C26 1.4031(19) . ?
C29 C35 1.5324(18) . ?
C29 C30 1.5324(18) . ?
C29 C34 1.5292(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C10 1.5309(19) . ?
C16 C17 1.535(2) . ?
C6 C5 1.4027(19) . ?
C31 H31 1.0000 . ?
C31 C37 1.530(2) . ?
C31 C30 1.5392(19) . ?
C31 C32 1.532(2) . ?
C10 C11 1.5320(19) . ?
C10 C15 1.5318(19) . ?
C36 H36 1.0000 . ?
C36 C37 1.529(2) . ?
C36 C35 1.5330(19) . ?
C36 C38 1.529(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C20 C25 1.430(2) . ?
C20 C21 1.413(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C26 C25 1.4672(19) . ?
C25 C24 1.405(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C2 1.379(2) . ?
C3 C4 1.387(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C33 1.530(2) . ?
C2 H2 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.5394(19) . ?
C33 H33 1.0000 . ?
C33 C32 1.531(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.380(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.374(2) . ?
C5 H5 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.534(2) . ?
C12 H12 1.0000 . ?
C12 C19 1.530(2) . ?
C12 C13 1.530(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.378(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.535(2) . ?
C17 H17 1.0000 . ?
C17 C19 1.531(2) . ?
C17 C18 1.528(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C23 H23 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C14 1.530(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.530(2) . ?
C14 H14 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
O2 Fe1 O1 114.01(4) . . ?
O2 Fe1 C8 121.65(5) . . ?
O2 Fe1 C27 89.50(5) . . ?
O1 Fe1 C8 89.38(5) . . ?
O1 Fe1 C27 126.92(5) . . ?
C27 Fe1 C8 118.77(5) . . ?
C20 O2 Fe1 132.36(9) . . ?
C1 O1 Fe1 127.21(8) . . ?
N2 N3 C8 115.25(11) . . ?
N2 N3 C10 118.42(11) . . ?
C8 N3 C10 126.32(11) . . ?
N2 N1 C7 112.38(11) . . ?
N2 N1 C9 116.28(11) . . ?
C7 N1 C9 131.06(12) . . ?
N5 N6 C27 115.15(11) . . ?
N5 N6 C29 117.50(10) . . ?
C27 N6 C29 126.70(11) . . ?
N5 N4 C26 112.42(11) . . ?
N5 N4 C28 115.03(11) . . ?
C26 N4 C28 132.31(12) . . ?
N1 N2 N3 103.30(10) . . ?
N4 N5 N6 103.52(10) . . ?
N3 C8 Fe1 137.94(10) . . ?
N3 C8 C7 102.28(11) . . ?
C7 C8 Fe1 119.11(10) . . ?
N1 C7 C8 106.77(12) . . ?
N1 C7 C6 125.01(12) . . ?
C8 C7 C6 128.19(12) . . ?
O1 C1 C6 123.19(12) . . ?
O1 C1 C2 119.45(13) . . ?
C2 C1 C6 117.34(13) . . ?
N6 C27 Fe1 135.64(10) . . ?
N6 C27 C26 102.47(11) . . ?
C26 C27 Fe1 121.51(10) . . ?
N6 C29 C35 107.30(10) . . ?
N6 C29 C30 110.68(11) . . ?
N6 C29 C34 109.67(10) . . ?
C35 C29 C30 110.17(11) . . ?
C34 C29 C35 109.56(11) . . ?
C34 C29 C30 109.43(11) . . ?
H16A C16 H16B 108.3 . . ?
C10 C16 H16A 109.8 . . ?
C10 C16 H16B 109.8 . . ?
C10 C16 C17 109.20(12) . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C1 C6 C7 119.13(12) . . ?
C5 C6 C7 121.72(13) . . ?
C5 C6 C1 118.92(13) . . ?
C37 C31 H31 109.4 . . ?
C37 C31 C30 109.47(11) . . ?
C37 C31 C32 109.72(12) . . ?
C30 C31 H31 109.4 . . ?
C32 C31 H31 109.4 . . ?
C32 C31 C30 109.53(12) . . ?
N3 C10 C16 108.16(11) . . ?
N3 C10 C11 110.72(11) . . ?
N3 C10 C15 108.69(11) . . ?
C16 C10 C11 109.78(11) . . ?
C16 C10 C15 110.11(12) . . ?
C15 C10 C11 109.36(11) . . ?
C37 C36 H36 109.4 . . ?
C37 C36 C35 109.42(11) . . ?
C37 C36 C38 109.88(12) . . ?
C35 C36 H36 109.4 . . ?
C38 C36 H36 109.4 . . ?
C38 C36 C35 109.19(11) . . ?
C31 C37 H37A 109.8 . . ?
C31 C37 H37B 109.8 . . ?
C36 C37 C31 109.48(11) . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
O2 C20 C25 124.32(12) . . ?
O2 C20 C21 118.23(13) . . ?
C21 C20 C25 117.45(13) . . ?
C29 C35 C36 109.19(11) . . ?
C29 C35 H35A 109.8 . . ?
C29 C35 H35B 109.8 . . ?
C36 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
N4 C26 C27 106.42(11) . . ?
N4 C26 C25 125.15(12) . . ?
C27 C26 C25 128.37(12) . . ?
C20 C25 C26 119.46(12) . . ?
C24 C25 C20 118.17(13) . . ?
C24 C25 C26 122.27(13) . . ?
C29 C30 C31 108.91(11) . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.43(14) . . ?
C4 C3 H3 119.8 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C36 C38 H38A 109.7 . . ?
C36 C38 H38B 109.7 . . ?
C36 C38 C33 109.66(12) . . ?
H38A C38 H38B 108.2 . . ?
C33 C38 H38A 109.7 . . ?
C33 C38 H38B 109.7 . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.94(14) . . ?
C3 C2 H2 119.0 . . ?
C29 C34 H34A 109.8 . . ?
C29 C34 H34B 109.8 . . ?
C29 C34 C33 109.19(11) . . ?
H34A C34 H34B 108.3 . . ?
C33 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C38 C33 C34 109.20(12) . . ?
C38 C33 H33 109.5 . . ?
C38 C33 C32 109.47(12) . . ?
C34 C33 H33 109.5 . . ?
C32 C33 C34 109.69(12) . . ?
C32 C33 H33 109.5 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
C33 C32 C31 109.31(12) . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.97(14) . . ?
C5 C4 H4 120.5 . . ?
C20 C21 H21 118.8 . . ?
C22 C21 C20 122.44(14) . . ?
C22 C21 H21 118.8 . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.12(14) . . ?
C4 C5 H5 118.9 . . ?
C10 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C10 C11 C12 109.05(12) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C11 C12 H12 109.4 . . ?
C19 C12 C11 109.67(12) . . ?
C19 C12 H12 109.4 . . ?
C19 C12 C13 109.64(14) . . ?
C13 C12 C11 109.33(13) . . ?
C13 C12 H12 109.4 . . ?
C25 C24 H24 118.7 . . ?
C23 C24 C25 122.60(14) . . ?
C23 C24 H24 118.7 . . ?
C10 C15 H15A 109.9 . . ?
C10 C15 H15B 109.9 . . ?
C10 C15 C14 108.96(12) . . ?
H15A C15 H15B 108.3 . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
C16 C17 H17 109.5 . . ?
C19 C17 C16 109.31(13) . . ?
C19 C17 H17 109.5 . . ?
C18 C17 C16 109.17(13) . . ?
C18 C17 H17 109.5 . . ?
C18 C17 C19 109.83(13) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.99(14) . . ?
C23 C22 H22 120.0 . . ?
C12 C19 C17 109.40(12) . . ?
C12 C19 H19A 109.8 . . ?
C12 C19 H19B 109.8 . . ?
C17 C19 H19A 109.8 . . ?
C17 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C24 C23 C22 119.21(14) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C17 C18 C14 109.75(13) . . ?
H18A C18 H18B 108.2 . . ?
C14 C18 H18A 109.7 . . ?
C14 C18 H18B 109.7 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C12 C13 C14 109.52(12) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C15 C14 H14 109.5 . . ?
C18 C14 C15 109.57(12) . . ?
C18 C14 C13 109.50(13) . . ?
C18 C14 H14 109.5 . . ?
C13 C14 C15 109.32(13) . . ?
C13 C14 H14 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
C28 H28B N5 0.98 2.56 3.4923(19) 158.3 4_576 yes
C15 H15B O2 0.99 2.59 3.5763(18) 175.3 . 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 O2 C20 C25 20.5(2) . . . . ?
Fe1 O2 C20 C21 -158.70(10) . . . . ?
Fe1 O1 C1 C6 34.81(18) . . . . ?
Fe1 O1 C1 C2 -143.23(11) . . . . ?
Fe1 C8 C7 N1 -170.78(9) . . . . ?
Fe1 C8 C7 C6 11.36(19) . . . . ?
Fe1 C27 C26 N4 -172.41(9) . . . . ?
Fe1 C27 C26 C25 10.33(19) . . . . ?
O2 C20 C25 C26 1.8(2) . . . . ?
O2 C20 C25 C24 -174.67(13) . . . . ?
O2 C20 C21 C22 176.15(14) . . . . ?
O1 C1 C6 C7 2.83(19) . . . . ?
O1 C1 C6 C5 -171.85(12) . . . . ?
O1 C1 C2 C3 173.45(13) . . . . ?
N3 C8 C7 N1 1.47(14) . . . . ?
N3 C8 C7 C6 -176.40(13) . . . . ?
N3 C10 C11 C12 179.35(11) . . . . ?
N3 C10 C15 C14 -178.09(11) . . . . ?
N1 C7 C6 C1 155.86(13) . . . . ?
N1 C7 C6 C5 -29.6(2) . . . . ?
N6 C27 C26 N4 1.57(14) . . . . ?
N6 C27 C26 C25 -175.70(13) . . . . ?
N6 C29 C35 C36 179.58(10) . . . . ?
N6 C29 C30 C31 178.14(11) . . . . ?
N6 C29 C34 C33 -177.83(11) . . . . ?
N4 C26 C25 C20 166.03(13) . . . . ?
N4 C26 C25 C24 -17.7(2) . . . . ?
N2 N3 C8 Fe1 168.57(11) . . . . ?
N2 N3 C8 C7 -1.29(15) . . . . ?
N2 N3 C10 C16 126.93(12) . . . . ?
N2 N3 C10 C11 6.60(16) . . . . ?
N2 N3 C10 C15 -113.53(13) . . . . ?
N2 N1 C7 C8 -1.31(15) . . . . ?
N2 N1 C7 C6 176.65(12) . . . . ?
N5 N6 C27 Fe1 171.55(10) . . . . ?
N5 N6 C27 C26 -1.10(15) . . . . ?
N5 N6 C29 C35 97.30(13) . . . . ?
N5 N6 C29 C30 -22.94(16) . . . . ?
N5 N6 C29 C34 -143.78(12) . . . . ?
N5 N4 C26 C27 -1.67(15) . . . . ?
N5 N4 C26 C25 175.70(12) . . . . ?
C8 N3 N2 N1 0.54(15) . . . . ?
C8 N3 C10 C16 -54.06(17) . . . . ?
C8 N3 C10 C11 -174.38(12) . . . . ?
C8 N3 C10 C15 65.48(16) . . . . ?
C8 C7 C6 C1 -26.6(2) . . . . ?
C8 C7 C6 C5 147.90(14) . . . . ?
C7 N1 N2 N3 0.50(14) . . . . ?
C7 C6 C5 C4 -178.26(13) . . . . ?
C1 C6 C5 C4 -3.7(2) . . . . ?
C27 N6 N5 N4 0.13(15) . . . . ?
C27 N6 C29 C35 -72.96(16) . . . . ?
C27 N6 C29 C30 166.80(12) . . . . ?
C27 N6 C29 C34 45.96(17) . . . . ?
C27 C26 C25 C20 -17.2(2) . . . . ?
C27 C26 C25 C24 159.11(14) . . . . ?
C29 N6 N5 N4 -171.26(11) . . . . ?
C29 N6 C27 Fe1 -18.0(2) . . . . ?
C29 N6 C27 C26 169.36(12) . . . . ?
C29 C34 C33 C38 59.98(15) . . . . ?
C29 C34 C33 C32 -59.99(15) . . . . ?
C16 C10 C11 C12 60.00(15) . . . . ?
C16 C10 C15 C14 -59.77(15) . . . . ?
C16 C17 C19 C12 -60.29(17) . . . . ?
C16 C17 C18 C14 60.38(16) . . . . ?
C6 C1 C2 C3 -4.7(2) . . . . ?
C10 N3 N2 N1 179.66(11) . . . . ?
C10 N3 C8 Fe1 -10.5(2) . . . . ?
C10 N3 C8 C7 179.67(12) . . . . ?
C10 C16 C17 C19 60.21(16) . . . . ?
C10 C16 C17 C18 -59.95(16) . . . . ?
C10 C11 C12 C19 -59.89(16) . . . . ?
C10 C11 C12 C13 60.35(16) . . . . ?
C10 C15 C14 C18 59.53(16) . . . . ?
C10 C15 C14 C13 -60.47(16) . . . . ?
C36 C38 C33 C34 -60.28(15) . . . . ?
C36 C38 C33 C32 59.82(15) . . . . ?
C37 C31 C30 C29 -59.76(15) . . . . ?
C37 C31 C32 C33 60.11(15) . . . . ?
C37 C36 C35 C29 59.92(14) . . . . ?
C37 C36 C38 C33 -59.46(15) . . . . ?
C20 C25 C24 C23 -3.2(2) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C35 C29 C30 C31 59.64(14) . . . . ?
C35 C29 C34 C33 -60.31(14) . . . . ?
C35 C36 C37 C31 -60.65(15) . . . . ?
C35 C36 C38 C33 60.55(15) . . . . ?
C26 N4 N5 N6 0.97(15) . . . . ?
C26 C25 C24 C23 -179.54(15) . . . . ?
C25 C20 C21 C22 -3.1(2) . . . . ?
C25 C24 C23 C22 0.2(3) . . . . ?
C30 C29 C35 C36 -59.85(14) . . . . ?
C30 C29 C34 C33 60.58(14) . . . . ?
C30 C31 C37 C36 60.63(15) . . . . ?
C30 C31 C32 C33 -60.08(15) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C9 N1 N2 N3 -174.14(11) . . . . ?
C9 N1 C7 C8 172.32(14) . . . . ?
C9 N1 C7 C6 -9.7(2) . . . . ?
C38 C36 C37 C31 59.22(15) . . . . ?
C38 C36 C35 C29 -60.37(14) . . . . ?
C38 C33 C32 C31 -60.09(15) . . . . ?
C2 C1 C6 C7 -179.09(12) . . . . ?
C2 C1 C6 C5 6.22(19) . . . . ?
C2 C3 C4 C5 2.4(2) . . . . ?
C34 C29 C35 C36 60.59(14) . . . . ?
C34 C29 C30 C31 -60.88(14) . . . . ?
C34 C33 C32 C31 59.71(15) . . . . ?
C32 C31 C37 C36 -59.60(15) . . . . ?
C32 C31 C30 C29 60.59(15) . . . . ?
C28 N4 N5 N6 -174.05(12) . . . . ?
C28 N4 C26 C27 172.23(14) . . . . ?
C28 N4 C26 C25 -10.4(2) . . . . ?
C4 C3 C2 C1 0.4(2) . . . . ?
C21 C20 C25 C26 -179.05(13) . . . . ?
C21 C20 C25 C24 4.5(2) . . . . ?
C21 C22 C23 C24 1.5(3) . . . . ?
C11 C10 C15 C14 60.93(15) . . . . ?
C11 C12 C19 C17 60.31(17) . . . . ?
C11 C12 C13 C14 -60.21(17) . . . . ?
C12 C13 C14 C15 60.28(17) . . . . ?
C12 C13 C14 C18 -59.77(17) . . . . ?
C15 C10 C11 C12 -60.91(15) . . . . ?
C17 C16 C10 N3 178.79(12) . . . . ?
C17 C16 C10 C11 -60.30(15) . . . . ?
C17 C16 C10 C15 60.15(15) . . . . ?
C17 C18 C14 C15 -60.39(16) . . . . ?
C17 C18 C14 C13 59.50(16) . . . . ?
C19 C12 C13 C14 60.06(16) . . . . ?
C19 C17 C18 C14 -59.46(16) . . . . ?
C18 C17 C19 C12 59.45(17) . . . . ?
C13 C12 C19 C17 -59.75(16) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.001 0.250 -0.722 249.6 51.0 ?
2 -0.001 0.750 0.169 249.6 51.0 ?
3 0.487 0.189 0.395 11.0 0.0 ?
4 0.487 0.311 0.895 11.0 0.0 ?
5 0.513 0.689 0.105 11.0 0.0 ?
6 0.513 0.811 0.605 11.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 
'A single crystal of the compound mounted on a loop'
_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 1.128
_oxdiff_exptl_absorpt_empirical_full_min 0.935
