# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_rgdm5m
_database_code_depnum_ccdc_archive 'CCDC 2184018'
loop_
_audit_author_name
_audit_author_address
'Rajat Saha'
;KAZI NAZRUL UNIVERSITY
India
;
_audit_update_record             
;
2022-07-05 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H27 Cl4 Fe N2 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         653.16

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   9.2164(3)
_cell_length_b                   16.5872(5)
_cell_length_c                   18.3092(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.1255(19)
_cell_angle_gamma                90
_cell_volume                     2777.39(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.5564
_cell_measurement_theta_max      27.4410
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1340

_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            6334
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;

Refined as a 2-component perfect twin.
;

_reflns_number_total             6334
_reflns_number_gt                5242
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0941
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_number_reflns         6334
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+3.8129P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.565
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2016)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.34794(4) 0.22336(2) 0.07437(2) 0.01394(9) Uani d . . . 1 . .
C C1 0.4227(3) 0.25950(14) -0.07512(13) 0.0170(5) Uani d . . . 1 . .
C C2 0.3752(3) 0.25067(14) -0.15071(14) 0.0176(5) Uani d . . . 1 . .
C C3 0.4157(3) 0.30369(15) -0.20343(14) 0.0197(5) Uani d . . . 1 . .
H H3 0.3806 0.2967 -0.254 0.024 Uiso calc U . R 1 . .
C C4 0.5081(3) 0.36663(14) -0.18047(14) 0.0194(5) Uani d . . . 1 . .
C C5 0.5630(3) 0.37591(14) -0.10701(14) 0.0197(5) Uani d . . . 1 . .
H H5 0.6296 0.4184 -0.0926 0.024 Uiso calc U . R 1 . .
C C6 0.5212(3) 0.32353(14) -0.05440(14) 0.0179(5) Uani d . . . 1 . .
C C7 0.3692(3) 0.40996(14) 0.04686(14) 0.0203(5) Uani d . . . 1 . .
H H7A 0.2982 0.4203 0.0814 0.03 Uiso calc U . R 1 . .
H H7B 0.3172 0.3969 -0.0017 0.03 Uiso calc U . R 1 . .
H H7C 0.4295 0.4581 0.0431 0.03 Uiso calc U . R 1 . .
C C8 0.5316(3) 0.35571(15) 0.15058(14) 0.0214(5) Uani d . . . 1 . .
H H8A 0.5721 0.411 0.1553 0.026 Uiso calc U . R 1 . .
H H8B 0.6127 0.3171 0.1633 0.026 Uiso calc U . R 1 . .
C C9 0.4168(3) 0.34483(14) 0.20298(14) 0.0190(5) Uani d . . . 1 . .
H H9A 0.4634 0.3502 0.2544 0.023 Uiso calc U . R 1 . .
H H9B 0.3413 0.3873 0.1937 0.023 Uiso calc U . R 1 . .
C C10 0.4266(3) 0.20505(15) 0.24340(14) 0.0223(5) Uani d . . . 1 . .
H H10A 0.5303 0.2046 0.2363 0.033 Uiso calc U . R 1 . .
H H10B 0.385 0.1512 0.2334 0.033 Uiso calc U . R 1 . .
H H10C 0.4169 0.2203 0.2943 0.033 Uiso calc U . R 1 . .
C C11 0.1926(3) 0.26613(14) 0.20903(14) 0.0191(5) Uani d . . . 1 . .
H H11A 0.1926 0.2784 0.2619 0.023 Uiso calc U . R 1 . .
H H11B 0.1492 0.2119 0.1999 0.023 Uiso calc U . R 1 . .
C C12 0.0975(3) 0.32680(14) 0.16462(14) 0.0185(5) Uani d . . . 1 . .
C C13 0.0822(3) 0.32140(13) 0.08731(14) 0.0175(5) Uani d . . . 1 . .
C C14 -0.0119(3) 0.37681(14) 0.04748(14) 0.0200(5) Uani d . . . 1 . .
C C15 -0.0844(3) 0.43662(14) 0.08195(15) 0.0223(5) Uani d . . . 1 . .
H H15 -0.1462 0.474 0.0538 0.027 Uiso calc U . R 1 . .
C C16 -0.0649(3) 0.44066(15) 0.15788(16) 0.0252(6) Uani d . . . 1 . .
C C17 0.0246(3) 0.38650(15) 0.19963(15) 0.0227(5) Uani d . . . 1 . .
H H17 0.0363 0.3899 0.2518 0.027 Uiso calc U . R 1 . .
C C18 0.5934(3) 0.10634(14) 0.10315(13) 0.0186(5) Uani d . . . 1 . .
C C19 0.7552(3) 0.09144(16) 0.10983(16) 0.0256(6) Uani d . . . 1 . .
H H19A 0.807 0.1431 0.1126 0.038 Uiso calc U . R 1 . .
H H19B 0.7785 0.0613 0.0667 0.038 Uiso calc U . R 1 . .
H H19C 0.7855 0.0601 0.1545 0.038 Uiso calc U . R 1 . .
C C20 0.4981(3) 0.04047(15) 0.09420(14) 0.0211(5) Uani d . . . 1 . .
H H20 0.5388 -0.0115 0.0889 0.025 Uiso calc U . R 1 . .
C C21 0.3469(3) 0.04664(13) 0.09264(13) 0.0160(5) Uani d . . . 1 . .
C C22 0.2516(3) -0.02624(13) 0.08902(13) 0.0158(5) Uani d . . . 1 . .
C C23 0.3070(3) -0.10477(14) 0.08749(14) 0.0219(5) Uani d . . . 1 . .
H H23 0.4095 -0.1133 0.0911 0.026 Uiso calc U . R 1 . .
C C24 0.2123(3) -0.16993(14) 0.08069(15) 0.0234(5) Uani d . . . 1 . .
H H24 0.2506 -0.223 0.0798 0.028 Uiso calc U . R 1 . .
C C25 0.0619(3) -0.15861(14) 0.07513(14) 0.0219(5) Uani d . . . 1 . .
H H25 -0.0024 -0.2036 0.0697 0.026 Uiso calc U . R 1 . .
C C26 0.0067(3) -0.08116(15) 0.07763(14) 0.0217(5) Uani d . . . 1 . .
H H26 -0.0959 -0.0729 0.0745 0.026 Uiso calc U . R 1 . .
C C27 0.1006(3) -0.01555(14) 0.08471(13) 0.0191(5) Uani d . . . 1 . .
H H27 0.0616 0.0373 0.0866 0.023 Uiso calc U . R 1 . .
C C35 0.5821(3) 0.33367(15) 0.02536(14) 0.0193(5) Uani d . . . 1 . .
H H35A 0.6438 0.2865 0.0414 0.023 Uiso calc U . R 1 . .
H H35B 0.6447 0.3823 0.0307 0.023 Uiso calc U . R 1 . .
Cl Cl1 0.26471(7) 0.16908(4) -0.17853(3) 0.02263(14) Uani d . . . 1 . .
Cl Cl2 0.56185(7) 0.43521(4) -0.24441(4) 0.02501(14) Uani d . . . 1 . .
Cl Cl3 -0.03400(7) 0.37285(3) -0.04817(4) 0.02458(14) Uani d . . . 1 . .
Cl Cl4 -0.15633(8) 0.51603(4) 0.20040(5) 0.03476(18) Uani d . . . 1 . .
N N1 0.4635(2) 0.34161(11) 0.07359(11) 0.0163(4) Uani d . . . 1 . .
N N2 0.3474(2) 0.26416(11) 0.19227(11) 0.0167(4) Uani d . . . 1 . .
O O1 0.37986(18) 0.20862(10) -0.02669(9) 0.0182(3) Uani d . . . 1 . .
O O2 0.15531(17) 0.26774(9) 0.05292(9) 0.0167(3) Uani d . . . 1 . .
O O3 0.55331(18) 0.17953(10) 0.10728(9) 0.0189(4) Uani d . . . 1 . .
O O4 0.27863(18) 0.11449(9) 0.09386(9) 0.0173(3) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O2 . 1.9171(16) ?
Fe1 O1 . 1.9248(17) ?
Fe1 O4 . 1.9628(16) ?
Fe1 O3 . 2.0472(17) ?
Fe1 N1 . 2.2331(19) ?
Fe1 N2 . 2.263(2) ?
C1 O1 . 1.319(3) ?
C1 C2 . 1.406(3) ?
C1 C6 . 1.418(3) ?
C2 C3 . 1.390(3) ?
C2 Cl1 . 1.732(2) ?
C3 C4 . 1.379(3) ?
C4 C5 . 1.386(4) ?
C4 Cl2 . 1.747(2) ?
C5 C6 . 1.387(3) ?
C6 C35 . 1.507(3) ?
C7 N1 . 1.475(3) ?
C8 N1 . 1.488(3) ?
C8 C9 . 1.524(3) ?
C9 N2 . 1.486(3) ?
C10 N2 . 1.484(3) ?
C11 N2 . 1.496(3) ?
C11 C12 . 1.505(3) ?
C12 C17 . 1.396(3) ?
C12 C13 . 1.408(3) ?
C13 O2 . 1.322(3) ?
C13 C14 . 1.404(3) ?
C14 C15 . 1.391(3) ?
C14 Cl3 . 1.739(3) ?
C15 C16 . 1.381(4) ?
C16 C17 . 1.384(4) ?
C16 Cl4 . 1.744(3) ?
C18 O3 . 1.274(3) ?
C18 C20 . 1.399(3) ?
C18 C19 . 1.501(3) ?
C20 C21 . 1.394(3) ?
C21 O4 . 1.291(3) ?
C21 C22 . 1.491(3) ?
C22 C27 . 1.395(3) ?
C22 C23 . 1.401(3) ?
C23 C24 . 1.385(4) ?
C24 C25 . 1.390(4) ?
C25 C26 . 1.384(3) ?
C26 C27 . 1.386(3) ?
C35 N1 . 1.493(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Fe1 O1 . . 95.74(7) ?
O2 Fe1 O4 . . 94.39(7) ?
O1 Fe1 O4 . . 98.62(7) ?
O2 Fe1 O3 . . 174.60(7) ?
O1 Fe1 O3 . . 89.54(7) ?
O4 Fe1 O3 . . 85.97(7) ?
O2 Fe1 N1 . . 95.27(7) ?
O1 Fe1 N1 . . 88.59(7) ?
O4 Fe1 N1 . . 167.31(7) ?
O3 Fe1 N1 . . 83.65(7) ?
O2 Fe1 N2 . . 88.21(7) ?
O1 Fe1 N2 . . 166.83(7) ?
O4 Fe1 N2 . . 93.58(7) ?
O3 Fe1 N2 . . 86.38(7) ?
N1 Fe1 N2 . . 78.52(7) ?
O1 C1 C2 . . 120.8(2) ?
O1 C1 C6 . . 122.3(2) ?
C2 C1 C6 . . 116.9(2) ?
C3 C2 C1 . . 122.7(2) ?
C3 C2 Cl1 . . 119.25(19) ?
C1 C2 Cl1 . . 118.06(18) ?
C4 C3 C2 . . 118.4(2) ?
C3 C4 C5 . . 121.1(2) ?
C3 C4 Cl2 . . 120.3(2) ?
C5 C4 Cl2 . . 118.57(19) ?
C4 C5 C6 . . 120.4(2) ?
C5 C6 C1 . . 120.5(2) ?
C5 C6 C35 . . 120.1(2) ?
C1 C6 C35 . . 119.4(2) ?
N1 C8 C9 . . 109.52(19) ?
N2 C9 C8 . . 110.17(19) ?
N2 C11 C12 . . 114.21(19) ?
C17 C12 C13 . . 120.9(2) ?
C17 C12 C11 . . 120.5(2) ?
C13 C12 C11 . . 118.6(2) ?
O2 C13 C14 . . 120.8(2) ?
O2 C13 C12 . . 121.9(2) ?
C14 C13 C12 . . 117.3(2) ?
C15 C14 C13 . . 122.1(2) ?
C15 C14 Cl3 . . 118.8(2) ?
C13 C14 Cl3 . . 119.08(19) ?
C16 C15 C14 . . 118.8(2) ?
C15 C16 C17 . . 121.3(2) ?
C15 C16 Cl4 . . 118.3(2) ?
C17 C16 Cl4 . . 120.4(2) ?
C16 C17 C12 . . 119.6(3) ?
O3 C18 C20 . . 124.7(2) ?
O3 C18 C19 . . 116.4(2) ?
C20 C18 C19 . . 118.9(2) ?
C21 C20 C18 . . 123.8(2) ?
O4 C21 C20 . . 123.5(2) ?
O4 C21 C22 . . 114.9(2) ?
C20 C21 C22 . . 121.6(2) ?
C27 C22 C23 . . 118.7(2) ?
C27 C22 C21 . . 118.5(2) ?
C23 C22 C21 . . 122.7(2) ?
C24 C23 C22 . . 120.0(2) ?
C23 C24 C25 . . 120.8(2) ?
C26 C25 C24 . . 119.3(2) ?
C25 C26 C27 . . 120.3(2) ?
C26 C27 C22 . . 120.8(2) ?
N1 C35 C6 . . 111.80(19) ?
C7 N1 C8 . . 110.80(19) ?
C7 N1 C35 . . 108.42(18) ?
C8 N1 C35 . . 108.72(18) ?
C7 N1 Fe1 . . 114.54(14) ?
C8 N1 Fe1 . . 106.09(14) ?
C35 N1 Fe1 . . 108.11(13) ?
C10 N2 C9 . . 109.96(19) ?
C10 N2 C11 . . 107.00(18) ?
C9 N2 C11 . . 111.07(18) ?
C10 N2 Fe1 . . 110.18(14) ?
C9 N2 Fe1 . . 110.07(14) ?
C11 N2 Fe1 . . 108.50(14) ?
C1 O1 Fe1 . . 131.21(15) ?
C13 O2 Fe1 . . 132.42(15) ?
C18 O3 Fe1 . . 125.82(16) ?
C21 O4 Fe1 . . 128.93(15) ?

