# Electronic Supplementary Material (ESI) for RSC Sustainability.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rg-mop-py-feoac
_database_code_depnum_ccdc_archive 'CCDC 2243929'
loop_
_audit_author_name
_audit_author_address
'Bidraha Bagh'
;National Institute of Science Education and Research (NISER), Bhubaneswar
India
;
_audit_update_record             
;
2023-02-22 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;
_audit_creation_date             2023-02-21
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H25 Fe N3 O5'
_chemical_formula_sum            'C16 H25 Fe N3 O5'
_chemical_formula_weight         395.24
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H96 Fe4 N12 O20 '
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   12.6355(3)
_cell_length_b                   12.7504(4)
_cell_length_c                   11.0033(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1772.72(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12172
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.7730
_cell_measurement_theta_min      3.5710
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18716
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.758
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.870
_diffrn_reflns_theta_min         3.580
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  42.00   0.50    2.61    --    7.48-100.00  99.00  114
  2  ω    -41.00  11.00   0.50    2.61    --   -8.10 -77.00 -60.00  104
  3  ω    -30.00  -5.00   0.50    2.61    --   -8.10  77.00  60.00   50
  4  ω    -25.00  21.00   0.50    2.61    --   -8.10  77.00 -60.00   92
  5  ω     -8.00  58.00   0.50    2.61    --   -8.10  37.00  90.00  132
  6  ω    -31.00  -6.00   0.50    2.61    --   -8.10  77.00  90.00   50
  7  ω    -20.00   6.00   0.50    2.61    --   -8.10  77.00-120.00   52
  8  ω    -29.00  19.00   0.50    2.61    --   -8.10  77.00 -90.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0072385000
_diffrn_orient_matrix_UB_12      0.0466546000
_diffrn_orient_matrix_UB_13      0.0340569000
_diffrn_orient_matrix_UB_21      0.0221578000
_diffrn_orient_matrix_UB_22      -0.0248424000
_diffrn_orient_matrix_UB_23      0.0518155000
_diffrn_orient_matrix_UB_31      0.0510564000
_diffrn_orient_matrix_UB_32      0.0173787000
_diffrn_orient_matrix_UB_33      -0.0176229000
_diffrn_oxdiff_digest_frames     
;
017f4460dedf33e9172dd22e5694caee3600030d84e
;
_diffrn_oxdiff_digest_hkl        
;
018a0918fdc45269c579b387b8fd96632e82f9
;
_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              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.659
_reflns_Friedel_fraction_full    0.888
_reflns_Friedel_fraction_max     0.631
_reflns_number_gt                4233
_reflns_number_total             4611
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 1589 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.761
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4611
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      0.761
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C11(H11A,
 H11B), C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C4(H4), C3(H3)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.69723(2) 0.24204(2) 0.54122(5) 0.01355(11) Uani 1 1 d . . . . .
O2 O 0.84585(15) 0.19041(16) 0.48946(17) 0.0218(4) Uani 1 1 d . . . . .
O5 O 0.77516(15) 0.39001(14) 0.5524(2) 0.0240(4) Uani 1 1 d . . . . .
O1 O 0.88090(15) 0.19834(15) 0.87552(19) 0.0219(4) Uani 1 1 d . . . . .
O3 O 0.75078(15) 0.04547(17) 0.4768(2) 0.0270(4) Uani 1 1 d . . . . .
N2 N 0.54073(15) 0.17036(15) 0.5371(3) 0.0174(4) Uani 1 1 d . . . . .
H2 H 0.487588 0.226833 0.553042 0.021 Uiso 1 1 calc R . . . .
O4 O 0.61265(16) 0.39429(17) 0.6199(2) 0.0269(4) Uani 1 1 d . . . . .
N3 N 0.68260(16) 0.18080(17) 0.7447(2) 0.0157(4) Uani 1 1 d . . . . .
N1 N 0.64206(19) 0.25796(16) 0.3518(2) 0.0167(4) Uani 1 1 d . . . . .
C1 C 0.6828(2) 0.3237(2) 0.2689(2) 0.0192(5) Uani 1 1 d . . . . .
H1 H 0.744482 0.362424 0.289531 0.023 Uiso 1 1 calc R . . . .
C5 C 0.55551(19) 0.2024(2) 0.3219(3) 0.0177(5) Uani 1 1 d . . . . .
C13 C 0.6988(2) 0.4389(2) 0.5994(2) 0.0193(5) Uani 1 1 d . . . . .
C9 C 0.7515(2) 0.0896(2) 0.7695(2) 0.0189(5) Uani 1 1 d . . . . .
H9A H 0.744291 0.037986 0.702791 0.023 Uiso 1 1 calc R . . . .
H9B H 0.728638 0.055387 0.845864 0.023 Uiso 1 1 calc R . . . .
C2 C 0.6393(2) 0.3376(2) 0.1548(2) 0.0206(5) Uani 1 1 d . . . . .
H2A H 0.671334 0.383787 0.097853 0.025 Uiso 1 1 calc R . . . .
C10 C 0.8663(2) 0.1227(2) 0.7806(3) 0.0221(5) Uani 1 1 d . . . . .
H10A H 0.910380 0.060211 0.797797 0.027 Uiso 1 1 calc R . . . .
H10B H 0.890214 0.153011 0.702511 0.027 Uiso 1 1 calc R . . . .
C15 C 0.8357(2) 0.0934(2) 0.4629(2) 0.0184(5) Uani 1 1 d . . . . .
C6 C 0.5181(2) 0.1262(2) 0.4171(2) 0.0198(5) Uani 1 1 d . . . . .
H6A H 0.441100 0.113961 0.408269 0.024 Uiso 1 1 calc R . . . .
H6B H 0.555041 0.058244 0.407450 0.024 Uiso 1 1 calc R . . . .
C7 C 0.5330(2) 0.0932(2) 0.6372(2) 0.0201(5) Uani 1 1 d . . . . .
H7A H 0.578208 0.031583 0.620021 0.024 Uiso 1 1 calc R . . . .
H7B H 0.458977 0.069102 0.646683 0.024 Uiso 1 1 calc R . . . .
C16 C 0.9332(2) 0.0383(2) 0.4169(3) 0.0216(5) Uani 1 1 d . . . . .
H16A H 0.965264 0.079718 0.351593 0.032 Uiso 1 1 calc GR . . . .
H16B H 0.913676 -0.031065 0.385712 0.032 Uiso 1 1 calc GR . . . .
H16C H 0.984023 0.030303 0.483541 0.032 Uiso 1 1 calc GR . . . .
C8 C 0.5700(2) 0.1482(2) 0.7517(3) 0.0201(5) Uani 1 1 d . . . . .
H8A H 0.525449 0.210902 0.765764 0.024 Uiso 1 1 calc R . . . .
H8B H 0.560668 0.100501 0.821897 0.024 Uiso 1 1 calc R . . . .
C4 C 0.5065(2) 0.2131(2) 0.2090(2) 0.0205(5) Uani 1 1 d . . . . .
H4 H 0.445288 0.173100 0.189916 0.025 Uiso 1 1 calc R . . . .
C14 C 0.7152(3) 0.5531(2) 0.6347(3) 0.0275(6) Uani 1 1 d . . . . .
H14A H 0.733174 0.557477 0.721129 0.041 Uiso 1 1 calc GR . . . .
H14B H 0.649939 0.592568 0.619326 0.041 Uiso 1 1 calc GR . . . .
H14C H 0.772875 0.582890 0.586194 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.8164(2) 0.2885(2) 0.8496(3) 0.0219(5) Uani 1 1 d . . . . .
H11A H 0.838977 0.320036 0.771560 0.026 Uiso 1 1 calc R . . . .
H11B H 0.826201 0.341621 0.914264 0.026 Uiso 1 1 calc R . . . .
C12 C 0.7009(2) 0.2587(2) 0.8420(3) 0.0191(6) Uani 1 1 d . . . . .
H12A H 0.677875 0.229080 0.920856 0.023 Uiso 1 1 calc R . . . .
H12B H 0.658108 0.322176 0.825749 0.023 Uiso 1 1 calc R . . . .
C3 C 0.5481(2) 0.2829(3) 0.1249(3) 0.0229(5) Uani 1 1 d . . . . .
H3 H 0.514732 0.292949 0.048423 0.028 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 O2 2.0698(19) . ?
Fe01 O5 2.1317(18) . ?
Fe01 N2 2.1789(19) . ?
Fe01 O4 2.379(2) . ?
Fe01 N3 2.378(2) . ?
Fe01 N1 2.207(2) . ?
O2 C15 1.277(3) . ?
O5 C13 1.260(3) . ?
O1 C10 1.433(3) . ?
O1 C11 1.438(4) . ?
O3 C15 1.244(3) . ?
N2 H2 1.0000 . ?
N2 C6 1.464(4) . ?
N2 C7 1.480(3) . ?
O4 C13 1.249(3) . ?
N3 C9 1.477(3) . ?
N3 C8 1.484(3) . ?
N3 C12 1.479(4) . ?
N1 C1 1.342(3) . ?
N1 C5 1.344(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(4) . ?
C5 C6 1.506(4) . ?
C5 C4 1.395(4) . ?
C13 C14 1.521(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.516(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.388(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C15 C16 1.506(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.516(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C3 1.386(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.510(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C3 H3 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe01 O5 83.01(8) . . ?
O2 Fe01 N2 133.18(8) . . ?
O2 Fe01 O4 140.10(8) . . ?
O2 Fe01 N3 103.01(8) . . ?
O2 Fe01 N1 93.21(8) . . ?
O5 Fe01 N2 142.34(7) . . ?
O5 Fe01 O4 57.61(7) . . ?
O5 Fe01 N3 105.80(8) . . ?
O5 Fe01 N1 96.83(8) . . ?
N2 Fe01 O4 86.68(8) . . ?
N2 Fe01 N3 79.12(9) . . ?
N2 Fe01 N1 74.48(9) . . ?
N3 Fe01 O4 83.72(8) . . ?
N1 Fe01 O4 97.27(8) . . ?
N1 Fe01 N3 153.46(8) . . ?
C15 O2 Fe01 106.24(17) . . ?
C13 O5 Fe01 96.20(16) . . ?
C10 O1 C11 108.7(2) . . ?
Fe01 N2 H2 107.7 . . ?
C6 N2 Fe01 110.95(17) . . ?
C6 N2 H2 107.7 . . ?
C6 N2 C7 113.7(2) . . ?
C7 N2 Fe01 108.87(16) . . ?
C7 N2 H2 107.7 . . ?
C13 O4 Fe01 85.12(17) . . ?
C9 N3 Fe01 112.75(15) . . ?
C9 N3 C8 109.5(2) . . ?
C9 N3 C12 107.59(19) . . ?
C8 N3 Fe01 102.46(15) . . ?
C12 N3 Fe01 116.69(16) . . ?
C12 N3 C8 107.5(2) . . ?
C1 N1 Fe01 125.33(18) . . ?
C1 N1 C5 118.4(2) . . ?
C5 N1 Fe01 116.08(18) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(2) . . ?
C2 C1 H1 118.5 . . ?
N1 C5 C6 115.2(2) . . ?
N1 C5 C4 121.9(2) . . ?
C4 C5 C6 122.9(2) . . ?
O5 C13 C14 118.3(2) . . ?
O4 C13 O5 121.0(3) . . ?
O4 C13 C14 120.6(3) . . ?
N3 C9 H9A 109.4 . . ?
N3 C9 H9B 109.4 . . ?
N3 C9 C10 111.1(2) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C1 C2 H2A 120.6 . . ?
C1 C2 C3 118.8(3) . . ?
C3 C2 H2A 120.6 . . ?
O1 C10 C9 111.7(2) . . ?
O1 C10 H10A 109.3 . . ?
O1 C10 H10B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
O2 C15 C16 116.5(2) . . ?
O3 C15 O2 122.3(2) . . ?
O3 C15 C16 121.1(2) . . ?
N2 C6 C5 108.6(2) . . ?
N2 C6 H6A 110.0 . . ?
N2 C6 H6B 110.0 . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
N2 C7 H7A 110.3 . . ?
N2 C7 H7B 110.3 . . ?
N2 C7 C8 106.9(2) . . ?
H7A C7 H7B 108.6 . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C8 C7 112.4(2) . . ?
N3 C8 H8A 109.1 . . ?
N3 C8 H8B 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.4 . . ?
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 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 C12 110.9(2) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
N3 C12 C11 111.1(2) . . ?
N3 C12 H12A 109.4 . . ?
N3 C12 H12B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.7 . . ?

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
Fe01 O2 C15 O3 -4.2(3) . . . . ?
Fe01 O2 C15 C16 177.47(19) . . . . ?
Fe01 O5 C13 O4 -1.5(3) . . . . ?
Fe01 O5 C13 C14 176.6(2) . . . . ?
Fe01 N2 C6 C5 -42.3(2) . . . . ?
Fe01 N2 C7 C8 49.7(2) . . . . ?
Fe01 O4 C13 O5 1.3(3) . . . . ?
Fe01 O4 C13 C14 -176.7(2) . . . . ?
Fe01 N3 C9 C10 74.6(2) . . . . ?
Fe01 N3 C8 C7 40.2(2) . . . . ?
Fe01 N3 C12 C11 -71.3(2) . . . . ?
Fe01 N1 C1 C2 -173.9(2) . . . . ?
Fe01 N1 C5 C6 -8.1(3) . . . . ?
Fe01 N1 C5 C4 173.68(19) . . . . ?
O1 C11 C12 N3 -60.2(3) . . . . ?
N2 C7 C8 N3 -63.1(3) . . . . ?
N3 C9 C10 O1 58.6(3) . . . . ?
N1 C1 C2 C3 1.3(4) . . . . ?
N1 C5 C6 N2 33.2(3) . . . . ?
N1 C5 C4 C3 0.1(4) . . . . ?
C1 N1 C5 C6 176.8(2) . . . . ?
C1 N1 C5 C4 -1.4(4) . . . . ?
C1 C2 C3 C4 -2.6(4) . . . . ?
C5 N1 C1 C2 0.7(4) . . . . ?
C5 C4 C3 C2 1.9(4) . . . . ?
C9 N3 C8 C7 -79.7(3) . . . . ?
C9 N3 C12 C11 56.6(3) . . . . ?
C10 O1 C11 C12 59.5(3) . . . . ?
C6 N2 C7 C8 174.0(2) . . . . ?
C6 C5 C4 C3 -178.0(3) . . . . ?
C7 N2 C6 C5 -165.4(2) . . . . ?
C8 N3 C9 C10 -172.0(2) . . . . ?
C8 N3 C12 C11 174.4(2) . . . . ?
C4 C5 C6 N2 -148.6(2) . . . . ?
C11 O1 C10 C9 -58.9(3) . . . . ?
C12 N3 C9 C10 -55.5(3) . . . . ?
C12 N3 C8 C7 163.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.412
_oxdiff_exptl_absorpt_empirical_full_min 0.710
