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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2506039'
loop_
_audit_author_name
_audit_author_address
'Bhupendra P. Mali'
;Department of Chemistry, Ashoka University, Sonipat
India
;
_audit_update_record             
;
2026-01-30 deposited with the CCDC.	2026-03-31 downloaded from the CCDC.
;
_audit_creation_date             2026-01-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C14 H4 Cl2 Fe N2 O8), 2(C13 H10 N), 1.4[CH4O]'
_chemical_formula_sum            'C55.40 H33.60 Cl4 Fe2 N6 O17.40'
_chemical_formula_weight         1315.18
_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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8856(4)
_cell_length_b                   12.9940(5)
_cell_length_c                   14.5983(7)
_cell_angle_alpha                64.423(4)
_cell_angle_beta                 75.382(4)
_cell_angle_gamma                87.511(4)
_cell_volume                     1301.88(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9050
_cell_measurement_theta_min      2.6740
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             667
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.784
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17703
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.724
_diffrn_reflns_theta_min         2.677
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.784
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  41.00   0.50    3.00    --   -4.74  92.00 103.00  150
  2  ω    -22.00  26.00   0.50    3.00    --   -4.74 -99.00 150.00   96
  3  ω    -41.00  26.00   0.50    3.00    --   -4.74 -92.00  -9.00  134
  4  ω      3.00  37.00   0.50    3.00    --    5.84 -99.00 -60.00   68
  5  ω    -66.00  27.00   0.50    3.00    --    5.84 -77.00-180.00  186
  6  ω      7.00  34.00   0.50    3.00    --    5.84  57.00 -30.00   54
  7  ω     53.00  78.00   0.50    3.00    --    5.84  57.00 -30.00   50
  8  ω      2.00  67.00   0.50    3.00    --    5.84  19.00 150.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0530706000
_diffrn_orient_matrix_UB_12      0.0074664000
_diffrn_orient_matrix_UB_13      -0.0347549000
_diffrn_orient_matrix_UB_21      0.0748355000
_diffrn_orient_matrix_UB_22      -0.0023248000
_diffrn_orient_matrix_UB_23      -0.0378796000
_diffrn_orient_matrix_UB_31      -0.0165321000
_diffrn_orient_matrix_UB_32      -0.0601826000
_diffrn_orient_matrix_UB_33      0.0216313000
_diffrn_oxdiff_ac3_digest_hkl    41c9183e17804d662dcc5bafcc2a61d083bf12
_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              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4884
_reflns_number_total             6357
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0984
_refine_ls_restrained_S_all      1.138
_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)+(0.0845P)²+5.6089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2636
_refine_ls_wR_factor_ref         0.2726
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: Cl27(0.8) Cl28(0.2)
3.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C6(H6), N29(H29), C17(H17), C4(H4), C31(H31), C41(H41), C38(H38),
 C36(H36), C34(H34), C33(H33), C40(H40), C32(H32), C39(H39)
;
_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 0.56297(12) 0.29845(8) 0.37630(7) 0.0469(3) Uani 1 1 d . . . . .
Cl11 Cl 0.9724(4) 0.7330(2) 0.3484(2) 0.1036(9) Uani 1 1 d . . . . .
O10 O 0.5425(6) 0.2629(3) 0.5287(3) 0.0475(9) Uani 1 1 d . . . . .
O23 O 0.7133(5) 0.1679(4) 0.3786(4) 0.0523(10) Uani 1 1 d . . . . .
N2 N 0.6977(5) 0.4348(4) 0.3676(3) 0.0350(9) Uani 1 1 d . . . . .
Cl27 Cl 0.0780(17) -0.0504(14) 0.3626(12) 0.332(7) Uani 0.8 1 d . . P A 2
N15 N 0.3992(6) 0.1826(4) 0.3729(4) 0.0427(10) Uani 1 1 d . . . . .
O9 O 0.5871(7) 0.3295(4) 0.6386(3) 0.0618(12) Uani 1 1 d . . . . .
O22 O 0.7373(6) 0.0026(4) 0.3652(4) 0.0575(11) Uani 1 1 d . . . . .
O26 O 0.3332(6) 0.3701(4) 0.3774(4) 0.0615(13) Uani 1 1 d . . . . .
O14 O 0.6670(9) 0.3909(5) 0.2217(4) 0.0755(16) Uani 1 1 d . . . . .
C7 C 0.7024(7) 0.4399(5) 0.4564(4) 0.0371(11) Uani 1 1 d . . . . .
C20 C 0.4632(7) 0.0880(4) 0.3688(4) 0.0359(10) Uani 1 1 d . . . . .
C8 C 0.6023(7) 0.3352(5) 0.5515(4) 0.0399(11) Uani 1 1 d . . . . .
C19 C 0.3571(7) 0.0088(5) 0.3649(4) 0.0417(12) Uani 1 1 d . . . . .
H19 H 0.399742 -0.058139 0.362697 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6538(7) 0.0827(5) 0.3707(4) 0.0416(12) Uani 1 1 d . . . . .
O25 O 0.0557(8) 0.3577(6) 0.3724(7) 0.111(3) Uani 1 1 d . . . B 1
C18 C 0.1841(8) 0.0334(5) 0.3645(5) 0.0448(12) Uani 1 1 d . . . . .
C6 C 0.7878(8) 0.5302(5) 0.4545(5) 0.0443(12) Uani 1 1 d . . . . .
H6 H 0.790985 0.533488 0.516441 0.053 Uiso 1 1 calc R U . . .
C16 C 0.2362(8) 0.2059(5) 0.3727(5) 0.0448(13) Uani 1 1 d . . . . .
N29 N 0.4643(9) 0.2212(6) 0.8469(5) 0.0698(18) Uani 1 1 d . . . . .
H29 H 0.494362 0.251417 0.779334 0.084 Uiso 1 1 calc R U . . .
C3 C 0.7777(9) 0.5157(5) 0.2738(5) 0.0489(14) Uani 1 1 d . . . . .
C5 C 0.8689(9) 0.6160(5) 0.3580(6) 0.0542(15) Uani 1 1 d . . . . .
C17 C 0.1196(7) 0.1330(5) 0.3697(5) 0.0466(13) Uani 1 1 d . . . . .
H17 H 0.003145 0.149154 0.371047 0.056 Uiso 1 1 calc R U . . .
C4 C 0.8655(8) 0.6100(5) 0.2649(5) 0.0531(15) Uani 1 1 d . . . . .
H4 H 0.920766 0.667710 0.199495 0.064 Uiso 1 1 calc R U . . .
O13 O 0.8160(11) 0.5541(7) 0.0967(4) 0.112(3) Uani 1 1 d . . . . .
C24 C 0.1975(9) 0.3199(7) 0.3751(7) 0.0637(19) Uani 1 1 d . . . . .
C12 C 0.7556(12) 0.4875(8) 0.1873(5) 0.071(2) Uani 1 1 d . . . . .
C30 C 0.3650(10) 0.1218(7) 0.8970(6) 0.069(2) Uani 1 1 d . . . . .
C42 C 0.5226(12) 0.2792(8) 0.8949(6) 0.073(2) Uani 1 1 d . . . . .
C31 C 0.3148(11) 0.0693(8) 0.8403(6) 0.080(3) Uani 1 1 d . . . . .
H31 H 0.346114 0.105392 0.767151 0.095 Uiso 1 1 calc R U . . .
C41 C 0.6303(14) 0.3784(9) 0.8361(7) 0.086(3) Uani 1 1 d . . . . .
H41 H 0.664081 0.408642 0.763121 0.103 Uiso 1 1 calc R U . . .
C35 C 0.3123(12) 0.0711(9) 1.0098(6) 0.091(3) Uani 1 1 d . . . . .
C37 C 0.4637(16) 0.2298(11) 1.0071(7) 0.102(4) Uani 1 1 d . . . . .
C38 C 0.528(2) 0.2915(15) 1.0549(9) 0.141(8) Uani 1 1 d . . . . .
H38 H 0.499317 0.262158 1.127850 0.169 Uiso 1 1 calc R U . . .
C36 C 0.3641(16) 0.1289(13) 1.0598(7) 0.118(5) Uani 1 1 d . . . . .
H36 H 0.328991 0.097179 1.132835 0.142 Uiso 1 1 calc R U . . .
C34 C 0.2088(15) -0.0407(12) 1.0596(8) 0.128(6) Uani 1 1 d . . . . .
H34 H 0.172626 -0.078886 1.132597 0.153 Uiso 1 1 calc R U . . .
C33 C 0.1662(16) -0.0881(13) 1.0033(11) 0.125(5) Uani 1 1 d . . . . .
H33 H 0.099598 -0.157862 1.037557 0.150 Uiso 1 1 calc R U . . .
C40 C 0.6875(16) 0.4321(10) 0.8875(8) 0.098(3) Uani 1 1 d . . . . .
H40 H 0.764966 0.497251 0.850241 0.117 Uiso 1 1 calc R U . . .
C32 C 0.2205(12) -0.0343(9) 0.8921(9) 0.102(4) Uani 1 1 d . . . . .
H32 H 0.191636 -0.069793 0.854148 0.123 Uiso 1 1 calc R U . . .
C39 C 0.625(3) 0.3854(15) 0.9995(12) 0.147(8) Uani 1 1 d . . . . .
H39 H 0.655543 0.425090 1.033561 0.176 Uiso 1 1 calc R U . . .
Cl28 Cl 0.0768(8) -0.0435(6) 0.3577(6) 0.0377(14) Uani 0.2 1 d . . P A 1


_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 O10 2.032(4) . ?
Fe1 O23 2.020(4) . ?
Fe1 N2 2.046(4) . ?
Fe1 N15 2.050(5) . ?
Fe1 O26 2.001(4) . ?
Fe1 O14 2.005(6) . ?
Cl11 C5 1.693(6) . ?
O10 C8 1.266(7) . ?
O23 C21 1.282(7) . ?
N2 C7 1.336(6) . ?
N2 C3 1.326(7) . ?
Cl27 C18 1.416(14) . ?
N15 C20 1.329(7) . ?
N15 C16 1.308(7) . ?
O9 C8 1.216(7) . ?
O22 C21 1.229(7) . ?
O26 C24 1.292(8) . ?
O14 C12 1.293(11) . ?
C7 C8 1.520(8) . ?
C7 C6 1.364(7) . ?
C20 C19 1.382(7) . ?
C20 C21 1.508(7) . ?
C19 H19 0.9300 . ?
C19 C18 1.388(8) . ?
O25 C24 1.204(8) . ?
C18 C17 1.396(8) . ?
C18 Cl28 1.387(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.375(9) . ?
C16 C17 1.370(8) . ?
C16 C24 1.513(8) . ?
N29 H29 0.8600 . ?
N29 C30 1.341(11) . ?
N29 C42 1.385(11) . ?
C3 C4 1.374(9) . ?
C3 C12 1.508(9) . ?
C5 C4 1.401(10) . ?
C17 H17 0.9300 . ?
C4 H4 0.9300 . ?
O13 C12 1.206(10) . ?
C30 C31 1.408(13) . ?
C30 C35 1.436(10) . ?
C42 C41 1.375(14) . ?
C42 C37 1.430(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.364(14) . ?
C41 H41 0.9300 . ?
C41 C40 1.380(13) . ?
C35 C36 1.383(18) . ?
C35 C34 1.482(19) . ?
C37 C38 1.45(2) . ?
C37 C36 1.357(19) . ?
C38 H38 0.9300 . ?
C38 C39 1.28(2) . ?
C36 H36 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.33(2) . ?
C33 H33 0.9300 . ?
C33 C32 1.415(16) . ?
C40 H40 0.9300 . ?
C40 C39 1.430(18) . ?
C32 H32 0.9300 . ?
C39 H39 0.9300 . ?

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
O10 Fe1 N2 75.75(16) . . ?
O10 Fe1 N15 108.62(18) . . ?
O23 Fe1 O10 94.41(18) . . ?
O23 Fe1 N2 113.49(17) . . ?
O23 Fe1 N15 75.66(17) . . ?
N2 Fe1 N15 169.93(18) . . ?
O26 Fe1 O10 92.81(19) . . ?
O26 Fe1 O23 151.61(18) . . ?
O26 Fe1 N2 94.90(17) . . ?
O26 Fe1 N15 76.02(17) . . ?
O26 Fe1 O14 94.7(2) . . ?
O14 Fe1 O10 151.4(2) . . ?
O14 Fe1 O23 92.0(2) . . ?
O14 Fe1 N2 76.2(2) . . ?
O14 Fe1 N15 100.0(2) . . ?
C8 O10 Fe1 120.4(4) . . ?
C21 O23 Fe1 120.8(3) . . ?
C7 N2 Fe1 119.2(4) . . ?
C3 N2 Fe1 118.9(4) . . ?
C3 N2 C7 121.9(5) . . ?
C20 N15 Fe1 118.9(4) . . ?
C16 N15 Fe1 118.6(4) . . ?
C16 N15 C20 122.5(5) . . ?
C24 O26 Fe1 121.0(4) . . ?
C12 O14 Fe1 120.4(4) . . ?
N2 C7 C8 110.4(4) . . ?
N2 C7 C6 121.3(5) . . ?
C6 C7 C8 128.3(5) . . ?
N15 C20 C19 120.4(5) . . ?
N15 C20 C21 111.3(5) . . ?
C19 C20 C21 128.3(5) . . ?
O10 C8 C7 114.0(5) . . ?
O9 C8 O10 127.5(5) . . ?
O9 C8 C7 118.5(5) . . ?
C20 C19 H19 121.4 . . ?
C20 C19 C18 117.3(5) . . ?
C18 C19 H19 121.4 . . ?
O23 C21 C20 113.2(4) . . ?
O22 C21 O23 125.8(5) . . ?
O22 C21 C20 121.0(5) . . ?
C19 C18 Cl27 115.8(8) . . ?
C19 C18 C17 121.2(5) . . ?
C17 C18 Cl27 122.9(8) . . ?
Cl28 C18 C19 118.1(6) . . ?
Cl28 C18 C17 120.7(6) . . ?
C7 C6 H6 121.1 . . ?
C7 C6 C5 117.7(6) . . ?
C5 C6 H6 121.1 . . ?
N15 C16 C17 121.9(5) . . ?
N15 C16 C24 112.1(5) . . ?
C17 C16 C24 126.0(5) . . ?
C30 N29 H29 117.2 . . ?
C30 N29 C42 125.6(7) . . ?
C42 N29 H29 117.2 . . ?
N2 C3 C4 120.5(6) . . ?
N2 C3 C12 111.1(6) . . ?
C4 C3 C12 128.5(6) . . ?
C6 C5 Cl11 120.8(5) . . ?
C6 C5 C4 120.9(6) . . ?
C4 C5 Cl11 118.2(5) . . ?
C18 C17 H17 121.6 . . ?
C16 C17 C18 116.7(5) . . ?
C16 C17 H17 121.6 . . ?
C3 C4 C5 117.7(6) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
O26 C24 C16 112.2(5) . . ?
O25 C24 O26 125.9(7) . . ?
O25 C24 C16 121.9(7) . . ?
O14 C12 C3 113.4(6) . . ?
O13 C12 O14 126.9(8) . . ?
O13 C12 C3 119.7(9) . . ?
N29 C30 C31 120.9(7) . . ?
N29 C30 C35 117.8(9) . . ?
C31 C30 C35 121.4(9) . . ?
N29 C42 C37 116.0(10) . . ?
C41 C42 N29 120.8(7) . . ?
C41 C42 C37 123.2(10) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(9) . . ?
C32 C31 H31 119.9 . . ?
C42 C41 H41 120.6 . . ?
C42 C41 C40 118.7(9) . . ?
C40 C41 H41 120.6 . . ?
C30 C35 C34 114.7(11) . . ?
C36 C35 C30 118.0(10) . . ?
C36 C35 C34 127.3(10) . . ?
C42 C37 C38 114.7(13) . . ?
C36 C37 C42 119.7(11) . . ?
C36 C37 C38 125.5(10) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.7(12) . . ?
C39 C38 H38 119.2 . . ?
C35 C36 H36 118.5 . . ?
C37 C36 C35 123.0(8) . . ?
C37 C36 H36 118.5 . . ?
C35 C34 H34 119.0 . . ?
C33 C34 C35 122.1(10) . . ?
C33 C34 H34 119.0 . . ?
C34 C33 H33 119.4 . . ?
C34 C33 C32 121.1(14) . . ?
C32 C33 H33 119.4 . . ?
C41 C40 H40 120.8 . . ?
C41 C40 C39 118.5(13) . . ?
C39 C40 H40 120.8 . . ?
C31 C32 C33 120.4(13) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C38 C39 C40 123.0(14) . . ?
C38 C39 H39 118.5 . . ?
C40 C39 H39 118.5 . . ?

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 O10 C8 O9 173.7(5) . . . . ?
Fe1 O10 C8 C7 -5.9(6) . . . . ?
Fe1 O23 C21 O22 175.6(5) . . . . ?
Fe1 O23 C21 C20 -4.6(7) . . . . ?
Fe1 N2 C7 C8 1.0(5) . . . . ?
Fe1 N2 C7 C6 -178.8(4) . . . . ?
Fe1 N2 C3 C4 178.3(5) . . . . ?
Fe1 N2 C3 C12 -1.6(7) . . . . ?
Fe1 N15 C20 C19 -179.1(4) . . . . ?
Fe1 N15 C20 C21 1.7(6) . . . . ?
Fe1 N15 C16 C17 179.5(5) . . . . ?
Fe1 N15 C16 C24 0.1(7) . . . . ?
Fe1 O26 C24 O25 -177.6(8) . . . . ?
Fe1 O26 C24 C16 0.5(9) . . . . ?
Fe1 O14 C12 C3 3.2(9) . . . . ?
Fe1 O14 C12 O13 -175.4(7) . . . . ?
Cl11 C5 C4 C3 -178.6(5) . . . . ?
N2 C7 C8 O10 3.0(6) . . . . ?
N2 C7 C8 O9 -176.6(5) . . . . ?
N2 C7 C6 C5 0.1(8) . . . . ?
N2 C3 C4 C5 0.8(9) . . . . ?
N2 C3 C12 O14 -1.0(9) . . . . ?
N2 C3 C12 O13 177.8(7) . . . . ?
Cl27 C18 C17 C16 179.0(9) . . . . ?
N15 C20 C19 C18 0.6(8) . . . . ?
N15 C20 C21 O23 1.8(7) . . . . ?
N15 C20 C21 O22 -178.4(5) . . . . ?
N15 C16 C17 C18 -1.3(9) . . . . ?
N15 C16 C24 O26 -0.4(9) . . . . ?
N15 C16 C24 O25 177.9(8) . . . . ?
C7 N2 C3 C4 -1.6(9) . . . . ?
C7 N2 C3 C12 178.5(5) . . . . ?
C7 C6 C5 Cl11 178.1(5) . . . . ?
C7 C6 C5 C4 -0.8(9) . . . . ?
C20 N15 C16 C17 0.9(9) . . . . ?
C20 N15 C16 C24 -178.6(6) . . . . ?
C20 C19 C18 Cl27 -178.8(8) . . . . ?
C20 C19 C18 C17 -1.2(9) . . . . ?
C20 C19 C18 Cl28 178.3(6) . . . . ?
C8 C7 C6 C5 -179.6(5) . . . . ?
C19 C20 C21 O23 -177.4(5) . . . . ?
C19 C20 C21 O22 2.5(9) . . . . ?
C19 C18 C17 C16 1.5(9) . . . . ?
C21 C20 C19 C18 179.7(5) . . . . ?
C6 C7 C8 O10 -177.2(5) . . . . ?
C6 C7 C8 O9 3.2(9) . . . . ?
C6 C5 C4 C3 0.4(10) . . . . ?
C16 N15 C20 C19 -0.5(8) . . . . ?
C16 N15 C20 C21 -179.7(5) . . . . ?
N29 C30 C31 C32 177.0(7) . . . . ?
N29 C30 C35 C36 1.3(10) . . . . ?
N29 C30 C35 C34 -177.7(7) . . . . ?
N29 C42 C41 C40 -178.9(7) . . . . ?
N29 C42 C37 C38 179.2(7) . . . . ?
N29 C42 C37 C36 3.1(11) . . . . ?
C3 N2 C7 C8 -179.1(5) . . . . ?
C3 N2 C7 C6 1.1(8) . . . . ?
C17 C16 C24 O26 -179.8(7) . . . . ?
C17 C16 C24 O25 -1.5(13) . . . . ?
C4 C3 C12 O14 179.2(7) . . . . ?
C4 C3 C12 O13 -2.1(12) . . . . ?
C24 C16 C17 C18 178.0(6) . . . . ?
C12 C3 C4 C5 -179.3(6) . . . . ?
C30 N29 C42 C41 177.2(7) . . . . ?
C30 N29 C42 C37 -2.9(10) . . . . ?
C30 C31 C32 C33 2.4(13) . . . . ?
C30 C35 C36 C37 -0.9(13) . . . . ?
C30 C35 C34 C33 -1.3(14) . . . . ?
C42 N29 C30 C31 -179.2(6) . . . . ?
C42 N29 C30 C35 0.7(10) . . . . ?
C42 C41 C40 C39 -3.1(14) . . . . ?
C42 C37 C38 C39 2.8(18) . . . . ?
C42 C37 C36 C35 -1.4(13) . . . . ?
C31 C30 C35 C36 -178.8(7) . . . . ?
C31 C30 C35 C34 2.2(10) . . . . ?
C41 C42 C37 C38 -0.9(12) . . . . ?
C41 C42 C37 C36 -176.9(8) . . . . ?
C41 C40 C39 C38 5(2) . . . . ?
C35 C30 C31 C32 -2.8(11) . . . . ?
C35 C34 C33 C32 1.0(17) . . . . ?
C37 C42 C41 C40 1.2(13) . . . . ?
C37 C38 C39 C40 -5(2) . . . . ?
C38 C37 C36 C35 -177.0(9) . . . . ?
C36 C35 C34 C33 179.8(10) . . . . ?
C36 C37 C38 C39 178.6(13) . . . . ?
C34 C35 C36 C37 178.0(9) . . . . ?
C34 C33 C32 C31 -1.5(16) . . . . ?
Cl28 C18 C17 C16 -177.9(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 26 electrons were 
found in a volume of 92Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[CH4O] per Asymmetric Unit 
which account for 36 electrons 
per unit cell.
;
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 0.011 0.275 0.131 45.7 13.1 '0.7 CH4O'
2 -0.011 0.725 0.869 45.7 13.2 '0.7 CH4O'

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.066
_oxdiff_exptl_absorpt_empirical_full_min 0.717
# start Validation Reply Form
_vrf_PLAT220_1                   
;
PROBLEM: NonSolvent   Resd 1 Cl   Ueq(max)/Ueq(min) Range        8.7 Ratio 
RESPONSE: The chlorine atom showing a high Ueq ratio is located in a region 
affected by positional disorder. Ellipsoids indicate minor unresolved disorder 
or residual absorption effects.Refinement attempts splitting did lead to 
chemically meaningful improvements. The ADP value is still reasonable for 
this atom type and its environment. Therefore, the model is considered 
satisfactory.
;
_vrf_PLAT242_1                   
;
PROBLEM: Low   MainResAtom  Ueq as Compared to Neighbours        C18 Check 
RESPONSE: The carbon atom C18 displays a slightly lower Ueq value compared 
to its neighbors. Inspection of electron density maps indicates no disorder
at this site and the geometry is chemically reasonable. The lower Ueq is 
attributed to local refinement effects and the relatively weak high-angle data. 
Further restraints did not improve the model. The current refinement adequately 
represents the structure.
;
# end Validation Reply Form
