# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

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

data_bb-rs-py-2morph-fe-cl2_auto
_database_code_depnum_ccdc_archive 'CCDC 2383450'
loop_
_audit_author_name
_audit_author_address
'Bidraha Bagh'
;National Institute of Science Education and Research (NISER), Bhubaneswar
India
;
_audit_update_record             
;
2024-09-12 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_audit_creation_date             2023-06-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H23 Cl2 Fe N3 O2'
_chemical_formula_sum            'C15 H23 Cl2 Fe N3 O2'
_chemical_formula_weight         404.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Fe Cl'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   10.2505(3)
_cell_length_b                   14.1312(4)
_cell_length_c                   12.6158(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.263(3)
_cell_angle_gamma                90
_cell_volume                     1826.00(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.8990
_cell_measurement_theta_min      4.6680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.413
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_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  0.0541
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14189
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.625
_diffrn_reflns_theta_min         4.701
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00   7.00   0.50    0.79    --  -38.50 109.00-113.00  170
  2  ω     14.00  89.00   0.50    0.79    --   49.56-109.00 150.00  150
  3  ω    103.00 174.00   0.50    3.17    --  107.46 109.00-113.00  142
  4  ω     41.00 108.00   0.50    3.17    --  107.46-109.00 150.00  134
  5  ω   -101.00 -27.00   0.50    0.79    --  -38.50 -57.00  60.00  148
  6  ω   -105.00 -35.00   0.50    0.79    --  -38.50 -37.00 -90.00  140
  7  ω     46.00 116.00   0.50    0.79    --   49.56  37.00-120.00  140
  8  ω     38.00 113.00   0.50    0.79    --   49.56  57.00  60.00  150
  9  ω    -17.00  53.00   0.50    0.79    --   49.56 -37.00  60.00  140
 10  ω     39.00 107.00   0.50    3.17    --  107.46 -94.00-180.00  136
 11  ω     39.00 111.00   0.50    3.17    --  107.46 -30.00  90.00  144
 12  ω     43.00 112.00   0.50    3.17    --  107.46 -45.00 150.00  138
 13  ω    103.00 172.00   0.50    3.17    --  107.46  45.00 -90.00  138
 14  ω     95.00 170.00   0.50    3.17    --  107.46  61.00 150.00  150
 15  ω     97.00 158.00   0.50    3.17    --  107.46 125.00  30.00  122
 16  ω     68.00  94.00   0.50    3.17    --  107.46 -94.00-120.00   52
 17  ω     54.00 100.00   0.50    3.17    --  107.46 -94.00   0.00   92
 18  ω     47.00 110.00   0.50    3.17    --  107.46 -30.00 -30.00  126
 19  ω     43.00 111.00   0.50    3.17    --  107.46 -45.00 -90.00  136
;
_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      0.0178753000
_diffrn_orient_matrix_UB_12      0.1007182000
_diffrn_orient_matrix_UB_13      0.0448697000
_diffrn_orient_matrix_UB_21      0.0477309000
_diffrn_orient_matrix_UB_22      0.0338593000
_diffrn_orient_matrix_UB_23      -0.1079093000
_diffrn_orient_matrix_UB_31      -0.1415288000
_diffrn_orient_matrix_UB_32      0.0241841000
_diffrn_orient_matrix_UB_33      -0.0358593000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3508
_reflns_number_total             3803
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0078(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.077
_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)+(0.0809P)²+0.4562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1216
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C15(H15A,H15B), C5(H5A,H5B), C12(H12A,H12B), C1(H1A,H1B),
 C4(H4A,H4B), C14(H14A,H14B), C2(H2A,H2B), C3(H3A,H3B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C7(H7)
;
_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
Fe1 Fe 0.58696(3) 0.28989(2) 0.58978(2) 0.02727(15) Uani 1 1 d . . . . .
Cl1 Cl 0.57011(6) 0.30607(5) 0.40959(4) 0.03975(18) Uani 1 1 d . . . . .
Cl2 Cl 0.71033(6) 0.16105(4) 0.64263(6) 0.0521(2) Uani 1 1 d . . . . .
O2 O 0.99892(17) 0.38977(15) 0.58430(16) 0.0486(5) Uani 1 1 d . . . . .
N2 N 0.50583(17) 0.36575(13) 0.71367(14) 0.0294(4) Uani 1 1 d . . . . .
N3 N 0.72647(17) 0.42390(13) 0.61921(14) 0.0281(4) Uani 1 1 d . . . . .
O1 O 0.23478(19) 0.12987(16) 0.45856(15) 0.0517(5) Uani 1 1 d . . . . .
N1 N 0.38587(19) 0.20841(13) 0.63370(15) 0.0302(4) Uani 1 1 d . . . . .
C10 C 0.5420(2) 0.45556(16) 0.73137(19) 0.0334(5) Uani 1 1 d . . . . .
C6 C 0.4241(2) 0.32218(18) 0.77763(17) 0.0329(5) Uani 1 1 d . . . . .
C11 C 0.6312(2) 0.49520(16) 0.6516(2) 0.0372(5) Uani 1 1 d . . . . .
H11A H 0.580101 0.516525 0.589822 0.045 Uiso 1 1 calc R U . . .
H11B H 0.677207 0.549431 0.681856 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7933(2) 0.45974(18) 0.52595(18) 0.0375(5) Uani 1 1 d . . . . .
H15A H 0.826170 0.522983 0.540468 0.045 Uiso 1 1 calc R U . . .
H15B H 0.731715 0.463298 0.465697 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4973(2) 0.5050(2) 0.8175(2) 0.0432(6) Uani 1 1 d . . . . .
H9 H 0.523136 0.567235 0.830135 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3951(2) 0.22102(18) 0.74974(18) 0.0357(5) Uani 1 1 d . . . . .
H5A H 0.463657 0.180714 0.779771 0.043 Uiso 1 1 calc R U . . .
H5B H 0.313397 0.202330 0.779888 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4139(2) 0.4604(2) 0.8840(2) 0.0465(6) Uani 1 1 d . . . . .
H8 H 0.383586 0.492477 0.942499 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8257(2) 0.41181(19) 0.70728(18) 0.0379(5) Uani 1 1 d . . . . .
H12A H 0.785004 0.382643 0.767241 0.046 Uiso 1 1 calc R U . . .
H12B H 0.857951 0.473485 0.729610 0.046 Uiso 1 1 calc R U . . .
C1 C 0.3820(3) 0.10602(17) 0.6105(2) 0.0388(5) Uani 1 1 d . . . . .
H1A H 0.313647 0.076462 0.649985 0.047 Uiso 1 1 calc R U . . .
H1B H 0.464559 0.077397 0.632828 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2628(2) 0.2516(2) 0.5923(2) 0.0402(5) Uani 1 1 d . . . . .
H4A H 0.267315 0.319676 0.601579 0.048 Uiso 1 1 calc R U . . .
H4B H 0.190799 0.228186 0.632448 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3748(2) 0.3680(2) 0.86456(19) 0.0416(6) Uani 1 1 d . . . . .
H7 H 0.317235 0.337601 0.908458 0.050 Uiso 1 1 calc R U . . .
C14 C 0.9046(3) 0.3958(2) 0.4997(2) 0.0448(6) Uani 1 1 d . . . . .
H14A H 0.871050 0.332999 0.483577 0.054 Uiso 1 1 calc R U . . .
H14B H 0.945764 0.419505 0.437040 0.054 Uiso 1 1 calc R U . . .
C2 C 0.3565(3) 0.0893(2) 0.4934(2) 0.0462(6) Uani 1 1 d . . . . .
H2A H 0.426323 0.117089 0.454140 0.055 Uiso 1 1 calc R U . . .
H2B H 0.355175 0.021785 0.479380 0.055 Uiso 1 1 calc R U . . .
C3 C 0.2378(3) 0.2292(2) 0.4763(2) 0.0485(6) Uani 1 1 d . . . . .
H3A H 0.155025 0.256596 0.452354 0.058 Uiso 1 1 calc R U . . .
H3B H 0.305887 0.257305 0.435387 0.058 Uiso 1 1 calc R U . . .
C13 C 0.9390(2) 0.3514(2) 0.6750(2) 0.0461(6) Uani 1 1 d . . . . .
H13A H 1.003114 0.347445 0.733481 0.055 Uiso 1 1 calc R U . . .
H13B H 0.908299 0.287853 0.659037 0.055 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 Cl1 2.2845(6) . ?
Fe1 Cl2 2.3005(6) . ?
Fe1 N2 2.0943(18) . ?
Fe1 N3 2.3931(18) . ?
Fe1 N1 2.4437(19) . ?
O2 C14 1.414(3) . ?
O2 C13 1.427(3) . ?
N2 C10 1.338(3) . ?
N2 C6 1.336(3) . ?
N3 C11 1.472(3) . ?
N3 C15 1.474(3) . ?
N3 C12 1.486(3) . ?
O1 C2 1.426(4) . ?
O1 C3 1.421(4) . ?
N1 C5 1.474(3) . ?
N1 C1 1.476(3) . ?
N1 C4 1.478(3) . ?
C10 C11 1.495(3) . ?
C10 C9 1.386(3) . ?
C6 C5 1.499(3) . ?
C6 C7 1.386(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.503(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.373(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C7 1.386(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.511(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.508(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.509(4) . ?
C7 H7 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?

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
Cl1 Fe1 Cl2 112.75(3) . . ?
Cl1 Fe1 N3 95.53(5) . . ?
Cl1 Fe1 N1 103.97(5) . . ?
Cl2 Fe1 N3 105.25(5) . . ?
Cl2 Fe1 N1 91.17(5) . . ?
N2 Fe1 Cl1 132.43(6) . . ?
N2 Fe1 Cl2 114.75(6) . . ?
N2 Fe1 N3 74.43(7) . . ?
N2 Fe1 N1 73.06(7) . . ?
N3 Fe1 N1 147.34(6) . . ?
C14 O2 C13 108.99(19) . . ?
C10 N2 Fe1 119.62(15) . . ?
C6 N2 Fe1 119.45(16) . . ?
C6 N2 C10 120.82(19) . . ?
C11 N3 Fe1 100.71(13) . . ?
C11 N3 C15 108.71(18) . . ?
C11 N3 C12 108.23(18) . . ?
C15 N3 Fe1 116.21(13) . . ?
C15 N3 C12 108.08(18) . . ?
C12 N3 Fe1 114.34(14) . . ?
C3 O1 C2 109.59(19) . . ?
C5 N1 Fe1 98.43(13) . . ?
C5 N1 C1 108.39(18) . . ?
C5 N1 C4 108.76(19) . . ?
C1 N1 Fe1 115.67(14) . . ?
C1 N1 C4 108.57(19) . . ?
C4 N1 Fe1 116.17(15) . . ?
N2 C10 C11 114.57(19) . . ?
N2 C10 C9 120.7(2) . . ?
C9 C10 C11 124.7(2) . . ?
N2 C6 C5 114.90(19) . . ?
N2 C6 C7 121.3(2) . . ?
C7 C6 C5 123.8(2) . . ?
N3 C11 C10 111.13(18) . . ?
N3 C11 H11A 109.4 . . ?
N3 C11 H11B 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N3 C15 H15A 109.6 . . ?
N3 C15 H15B 109.6 . . ?
N3 C15 C14 110.5(2) . . ?
H15A C15 H15B 108.1 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C10 C9 H9 120.6 . . ?
C8 C9 C10 118.7(2) . . ?
C8 C9 H9 120.6 . . ?
N1 C5 C6 110.65(19) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.5(2) . . ?
C7 C8 H8 119.8 . . ?
N3 C12 H12A 109.2 . . ?
N3 C12 H12B 109.2 . . ?
N3 C12 C13 112.0(2) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.5(2) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N1 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
N1 C4 C3 111.5(2) . . ?
H4A C4 H4B 108.0 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C6 C7 H7 121.0 . . ?
C8 C7 C6 117.9(2) . . ?
C8 C7 H7 121.0 . . ?
O2 C14 C15 111.8(2) . . ?
O2 C14 H14A 109.3 . . ?
O2 C14 H14B 109.3 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
O1 C2 C1 110.8(2) . . ?
O1 C2 H2A 109.5 . . ?
O1 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
O1 C3 C4 111.2(2) . . ?
O1 C3 H3A 109.4 . . ?
O1 C3 H3B 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
O2 C13 C12 111.2(2) . . ?
O2 C13 H13A 109.4 . . ?
O2 C13 H13B 109.4 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?

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 N2 C10 C11 5.1(3) . . . . ?
Fe1 N2 C10 C9 -175.17(17) . . . . ?
Fe1 N2 C6 C5 -2.2(3) . . . . ?
Fe1 N2 C6 C7 175.84(18) . . . . ?
Fe1 N3 C11 C10 46.00(19) . . . . ?
Fe1 N3 C15 C14 -75.5(2) . . . . ?
Fe1 N3 C12 C13 77.6(2) . . . . ?
Fe1 N1 C5 C6 48.84(19) . . . . ?
Fe1 N1 C1 C2 -77.4(2) . . . . ?
Fe1 N1 C4 C3 78.3(2) . . . . ?
N2 C10 C11 N3 -38.6(3) . . . . ?
N2 C10 C9 C8 -0.6(4) . . . . ?
N2 C6 C5 N1 -37.3(3) . . . . ?
N2 C6 C7 C8 -0.7(4) . . . . ?
N3 C15 C14 O2 -60.5(3) . . . . ?
N3 C12 C13 O2 56.7(3) . . . . ?
N1 C1 C2 O1 -59.8(3) . . . . ?
N1 C4 C3 O1 57.0(3) . . . . ?
C10 N2 C6 C5 -178.5(2) . . . . ?
C10 N2 C6 C7 -0.4(3) . . . . ?
C10 C9 C8 C7 -0.5(4) . . . . ?
C6 N2 C10 C11 -178.6(2) . . . . ?
C6 N2 C10 C9 1.1(3) . . . . ?
C11 N3 C15 C14 171.84(19) . . . . ?
C11 N3 C12 C13 -171.1(2) . . . . ?
C11 C10 C9 C8 179.1(2) . . . . ?
C15 N3 C11 C10 168.58(18) . . . . ?
C15 N3 C12 C13 -53.6(3) . . . . ?
C9 C10 C11 N3 141.7(2) . . . . ?
C9 C8 C7 C6 1.1(4) . . . . ?
C5 N1 C1 C2 173.3(2) . . . . ?
C5 N1 C4 C3 -171.9(2) . . . . ?
C5 C6 C7 C8 177.2(2) . . . . ?
C12 N3 C11 C10 -74.3(2) . . . . ?
C12 N3 C15 C14 54.6(2) . . . . ?
C1 N1 C5 C6 169.56(19) . . . . ?
C1 N1 C4 C3 -54.1(3) . . . . ?
C4 N1 C5 C6 -72.6(2) . . . . ?
C4 N1 C1 C2 55.3(3) . . . . ?
C7 C6 C5 N1 144.7(2) . . . . ?
C14 O2 C13 C12 -58.7(3) . . . . ?
C2 O1 C3 C4 -59.2(3) . . . . ?
C3 O1 C2 C1 60.8(3) . . . . ?
C13 O2 C14 C15 61.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.484
_oxdiff_exptl_absorpt_empirical_full_min 0.644
