# 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 2022

####################################################################### 
# 
# 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_TEST5_a
_database_code_depnum_ccdc_archive 'CCDC 2128297'
loop_
_audit_author_name
_audit_author_address
'Tithi Maity'
;Assistant professor in chemistry
India
;
_audit_update_record             
;
2021-12-13 deposited with the CCDC.	2022-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H44 Cd2 Fe2 I4 N4 O9'
_chemical_formula_sum            'C40 H44 Cd2 Fe2 I4 N4 O9'
_chemical_formula_weight         1568.89

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'
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'
I I -0.4742 1.8119 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   22.384(3)
_cell_length_b                   14.7774(16)
_cell_length_c                   14.2404(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4710.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    249(2)
_cell_measurement_reflns_used    408
_cell_measurement_theta_min      2.861
_cell_measurement_theta_max      25.487

_exptl_crystal_description       'Trigonal plate'
_exptl_crystal_colour            'Redish orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_F_000             2976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    4.171
_shelx_estimated_absorpt_T_min   0.582
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      249(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_diffrn_detector_area_resol_mean 3
_diffrn_reflns_number            44249
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.861
_diffrn_reflns_theta_max         25.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4311
_reflns_number_gt                3727
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²+60.3063P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4311
_refine_ls_number_parameters     279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1250
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cd1 Cd 0.63432(2) 0.25561(3) 0.56511(4) 0.02414(16) Uani 1 1 d . . . . .
Fe1 Fe 0.49683(5) 0.30778(7) 0.63035(7) 0.0231(2) Uani 1 1 d . . . . .
C1 C 0.7746(3) 0.3413(5) 0.6949(6) 0.0303(17) Uani 1 1 d . . . . .
H1A H 0.757451 0.305342 0.745207 0.046 Uiso 1 1 calc R U . . .
H1B H 0.816349 0.352972 0.708348 0.046 Uiso 1 1 calc R U . . .
H1C H 0.771220 0.308518 0.636150 0.046 Uiso 1 1 calc R U . . .
C2 C 0.7411(3) 0.4306(5) 0.6873(5) 0.0277(16) Uani 1 1 d . . . . .
H2A H 0.745098 0.464917 0.745899 0.033 Uiso 1 1 calc R U . . .
H2B H 0.757717 0.467044 0.636048 0.033 Uiso 1 1 calc R U . . .
O3 O 0.6793(2) 0.4108(3) 0.6694(3) 0.0239(10) Uani 1 1 d . . . . .
C4 C 0.6415(3) 0.4828(5) 0.6627(5) 0.0227(14) Uani 1 1 d . . . . .
C5 C 0.6571(4) 0.5725(5) 0.6800(5) 0.0284(16) Uani 1 1 d . . . . .
H5 H 0.696897 0.587449 0.694551 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6135(4) 0.6403(5) 0.6759(6) 0.0336(18) Uani 1 1 d . . . . .
H6 H 0.624091 0.700891 0.687422 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5553(3) 0.6186(5) 0.6549(5) 0.0259(15) Uani 1 1 d . . . . .
H7 H 0.526440 0.664685 0.652099 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5383(3) 0.5287(5) 0.6376(5) 0.0227(14) Uani 1 1 d . . . . .
C9 C 0.5822(3) 0.4602(4) 0.6385(4) 0.0207(14) Uani 1 1 d . . . . .
O10 O 0.5707(2) 0.3750(3) 0.6150(4) 0.0270(11) Uani 1 1 d . . . . .
C11 C 0.4760(3) 0.5109(5) 0.6194(5) 0.0251(15) Uani 1 1 d . . . . .
H11 H 0.450579 0.560882 0.610802 0.030 Uiso 1 1 calc R U . . .
N12 N 0.4526(3) 0.4314(4) 0.6140(4) 0.0236(13) Uani 1 1 d . . . . .
C13 C 0.3879(3) 0.4250(5) 0.5884(5) 0.0284(16) Uani 1 1 d . . . . .
H13A H 0.382285 0.437866 0.521441 0.034 Uiso 1 1 calc R U . . .
H13B H 0.364370 0.468405 0.624920 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3689(3) 0.3285(5) 0.6109(6) 0.0310(17) Uani 1 1 d . . . . .
H14A H 0.364163 0.321119 0.678867 0.037 Uiso 1 1 calc R U . . .
H14B H 0.330602 0.315019 0.580678 0.037 Uiso 1 1 calc R U . . .
N15 N 0.4147(3) 0.2678(4) 0.5763(4) 0.0246(13) Uani 1 1 d . . . . .
C16 C 0.4041(3) 0.2069(5) 0.5153(5) 0.0232(15) Uani 1 1 d . . . . .
H16 H 0.364045 0.198440 0.497449 0.028 Uiso 1 1 calc R U . . .
C17 C 0.4486(3) 0.1492(5) 0.4708(5) 0.0257(15) Uani 1 1 d . . . . .
C18 C 0.4275(4) 0.0803(5) 0.4110(5) 0.0315(17) Uani 1 1 d . . . . .
H18 H 0.386197 0.073723 0.400929 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4667(4) 0.0229(6) 0.3675(5) 0.0336(18) Uani 1 1 d . . . . .
H19 H 0.452023 -0.023956 0.329328 0.040 Uiso 1 1 calc R U . . .
C20 C 0.5279(4) 0.0331(5) 0.3790(5) 0.0284(16) Uani 1 1 d . . . . .
H20 H 0.554485 -0.005379 0.347173 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5498(3) 0.1011(5) 0.4383(5) 0.0252(15) Uani 1 1 d . . . . .
C22 C 0.5109(3) 0.1605(4) 0.4846(5) 0.0214(14) Uani 1 1 d . . . . .
O23 O 0.5331(2) 0.2244(3) 0.5402(4) 0.0255(11) Uani 1 1 d . . . . .
O24 O 0.6094(2) 0.1149(3) 0.4561(4) 0.0250(10) Uani 1 1 d . . . . .
C25 C 0.6506(4) 0.0518(5) 0.4133(6) 0.0303(17) Uani 1 1 d . . . . .
H25A H 0.648359 0.056629 0.344778 0.036 Uiso 1 1 calc R U . . .
H25B H 0.640091 -0.010228 0.431155 0.036 Uiso 1 1 calc R U . . .
C26 C 0.7121(4) 0.0728(6) 0.4454(6) 0.0378(19) Uani 1 1 d . . . . .
H26A H 0.725271 0.129131 0.417131 0.057 Uiso 1 1 calc R U . . .
H26B H 0.738847 0.024341 0.426752 0.057 Uiso 1 1 calc R U . . .
H26C H 0.712508 0.078706 0.513215 0.057 Uiso 1 1 calc R U . . .
O27 O 0.500000 0.2743(5) 0.750000 0.0294(16) Uani 1 2 d S T P . .
I28 I 0.69669(3) 0.33520(3) 0.42640(4) 0.03347(17) Uani 1 1 d . . . . .
I29 I 0.65920(2) 0.14417(3) 0.71144(3) 0.02614(15) Uani 1 1 d . . . . .


_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
Cd1 O23 2.339(5) . ?
Cd1 O10 2.376(5) . ?
Cd1 I28 2.6896(7) . ?
Cd1 I29 2.7136(7) . ?
Fe1 O27 1.776(2) . ?
Fe1 O10 1.942(5) . ?
Fe1 O23 1.956(5) . ?
Fe1 N15 2.079(6) . ?
Fe1 N12 2.091(6) . ?
C1 C2 1.522(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 O3 1.437(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
O3 C4 1.363(9) . ?
C4 C5 1.393(10) . ?
C4 C9 1.412(10) . ?
C5 C6 1.401(11) . ?
C5 H5 0.9400 . ?
C6 C7 1.375(11) . ?
C6 H6 0.9400 . ?
C7 C8 1.403(10) . ?
C7 H7 0.9400 . ?
C8 C9 1.410(10) . ?
C8 C11 1.445(10) . ?
C9 O10 1.327(8) . ?
C11 N12 1.288(10) . ?
C11 H11 0.9400 . ?
N12 C13 1.495(9) . ?
C13 C14 1.522(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 N15 1.448(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
N15 C16 1.273(9) . ?
C16 C17 1.456(10) . ?
C16 H16 0.9400 . ?
C17 C18 1.409(11) . ?
C17 C22 1.418(10) . ?
C18 C19 1.369(12) . ?
C18 H18 0.9400 . ?
C19 C20 1.387(11) . ?
C19 H19 0.9400 . ?
C20 C21 1.401(10) . ?
C20 H20 0.9400 . ?
C21 O24 1.373(9) . ?
C21 C22 1.402(10) . ?
C22 O23 1.328(8) . ?
O24 C25 1.447(8) . ?
C25 C26 1.483(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 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
O23 Cd1 O10 67.15(17) . . ?
O23 Cd1 I28 118.52(13) . . ?
O10 Cd1 I28 101.88(12) . . ?
O23 Cd1 I29 101.29(13) . . ?
O10 Cd1 I29 110.12(12) . . ?
I28 Cd1 I29 136.28(3) . . ?
O27 Fe1 O10 102.5(2) . . ?
O27 Fe1 O23 116.0(3) . . ?
O10 Fe1 O23 84.0(2) . . ?
O27 Fe1 N15 108.1(2) . . ?
O10 Fe1 N15 149.0(2) . . ?
O23 Fe1 N15 86.9(2) . . ?
O27 Fe1 N12 111.7(3) . . ?
O10 Fe1 N12 86.8(2) . . ?
O23 Fe1 N12 132.4(2) . . ?
N15 Fe1 N12 77.8(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 C1 108.0(6) . . ?
O3 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
O3 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C4 O3 C2 116.9(5) . . ?
O3 C4 C5 125.0(6) . . ?
O3 C4 C9 114.6(6) . . ?
C5 C4 C9 120.3(7) . . ?
C4 C5 C6 119.9(7) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 120.2(7) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 121.1(7) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 119.3(6) . . ?
C7 C8 C11 117.8(7) . . ?
C9 C8 C11 122.9(6) . . ?
O10 C9 C8 123.0(6) . . ?
O10 C9 C4 117.9(6) . . ?
C8 C9 C4 119.1(6) . . ?
C9 O10 Fe1 128.4(5) . . ?
C9 O10 Cd1 131.6(5) . . ?
Fe1 O10 Cd1 99.4(2) . . ?
N12 C11 C8 124.7(7) . . ?
N12 C11 H11 117.6 . . ?
C8 C11 H11 117.6 . . ?
C11 N12 C13 117.7(6) . . ?
C11 N12 Fe1 126.7(5) . . ?
C13 N12 Fe1 115.5(5) . . ?
N12 C13 C14 106.1(6) . . ?
N12 C13 H13A 110.5 . . ?
C14 C13 H13A 110.5 . . ?
N12 C13 H13B 110.5 . . ?
C14 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
N15 C14 C13 108.1(6) . . ?
N15 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
N15 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C16 N15 C14 122.6(6) . . ?
C16 N15 Fe1 128.2(5) . . ?
C14 N15 Fe1 108.9(5) . . ?
N15 C16 C17 125.7(6) . . ?
N15 C16 H16 117.1 . . ?
C17 C16 H16 117.1 . . ?
C18 C17 C22 119.9(7) . . ?
C18 C17 C16 117.2(7) . . ?
C22 C17 C16 122.9(6) . . ?
C19 C18 C17 120.4(7) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.8(7) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 119.7(7) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
O24 C21 C20 123.9(7) . . ?
O24 C21 C22 115.1(6) . . ?
C20 C21 C22 121.0(7) . . ?
O23 C22 C21 119.5(6) . . ?
O23 C22 C17 122.3(6) . . ?
C21 C22 C17 118.2(6) . . ?
C22 O23 Fe1 133.1(5) . . ?
C22 O23 Cd1 126.4(4) . . ?
Fe1 O23 Cd1 100.3(2) . . ?
C21 O24 C25 116.5(6) . . ?
O24 C25 C26 109.1(6) . . ?
O24 C25 H25A 109.9 . . ?
C26 C25 H25A 109.9 . . ?
O24 C25 H25B 109.9 . . ?
C26 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Fe1 O27 Fe1 147.6(5) 3_656 . ?

_refine_diff_density_max         2.453
_refine_diff_density_min         -1.606
_refine_diff_density_rms         0.177

####################################################################### 
# 
# 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_mo_TITHIMAITYFeD211_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2128300'
loop_
_audit_author_name
_audit_author_address
'Tithi Maity'
;Assistant professor in chemistry
India
;
_audit_update_record             
;
2021-12-13 deposited with the CCDC.	2022-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H24 Fe N5 O5'
_chemical_formula_sum            'C20 H24 Fe N5 O5'
_chemical_formula_weight         470.29

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.7602(5)
_cell_length_b                   13.8269(5)
_cell_length_c                   23.4103(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4130.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    882
_cell_measurement_theta_min      2.361
_cell_measurement_theta_max      25.119

_exptl_crystal_description       'Hexagonal plate'
_exptl_crystal_colour            Gray
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_F_000             1960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.774
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_diffrn_detector_area_resol_mean 3
_diffrn_reflns_number            37295
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.361
_diffrn_reflns_theta_max         25.119
_diffrn_reflns_theta_full        25.120
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3660
_reflns_number_gt                3231
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0773P)²+2.7916P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3660
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.58119(2) 0.64866(2) 0.47081(2) 0.01536(16) Uani 1 1 d . . . . .
C1 C 0.10936(19) 0.5337(2) 0.43737(13) 0.0312(6) Uani 1 1 d . . . . .
H1A H 0.136010 0.480868 0.461193 0.047 Uiso 1 1 calc R U . . .
H1B H 0.035071 0.522647 0.428989 0.047 Uiso 1 1 calc R U . . .
H1C H 0.117332 0.595170 0.457762 0.047 Uiso 1 1 calc R U . . .
C2 C 0.17032(17) 0.53745(17) 0.38230(11) 0.0240(5) Uani 1 1 d . . . . .
H2A H 0.163193 0.475591 0.361361 0.029 Uiso 1 1 calc R U . . .
H2B H 0.143762 0.590273 0.357691 0.029 Uiso 1 1 calc R U . . .
O3 O 0.27853(11) 0.55441(12) 0.39699(7) 0.0215(4) Uani 1 1 d . . . . .
C4 C 0.34851(17) 0.56610(15) 0.35346(10) 0.0172(5) Uani 1 1 d . . . . .
C5 C 0.32658(18) 0.55894(17) 0.29609(11) 0.0232(5) Uani 1 1 d . . . . .
H5 H 0.257654 0.543151 0.283910 0.028 Uiso 1 1 calc R U . . .
C6 C 0.40552(19) 0.57485(17) 0.25552(11) 0.0250(5) Uani 1 1 d . . . . .
H6 H 0.389908 0.569927 0.215950 0.030 Uiso 1 1 calc R U . . .
C7 C 0.50505(18) 0.59748(16) 0.27279(10) 0.0215(5) Uani 1 1 d . . . . .
H7 H 0.557854 0.608358 0.244911 0.026 Uiso 1 1 calc R U . . .
C8 C 0.53049(17) 0.60489(15) 0.33111(10) 0.0179(5) Uani 1 1 d . . . . .
C9 C 0.45145(17) 0.58921(14) 0.37273(10) 0.0161(5) Uani 1 1 d . . . . .
O10 O 0.46701(12) 0.59405(11) 0.42800(7) 0.0203(4) Uani 1 1 d . . . . .
C11 C 0.63847(18) 0.62708(16) 0.34610(10) 0.0189(5) Uani 1 1 d . . . . .
H11 H 0.687152 0.632214 0.315543 0.023 Uiso 1 1 calc R U . . .
N12 N 0.67407(14) 0.64037(12) 0.39674(8) 0.0164(4) Uani 1 1 d . . . . .
C13 C 0.78712(18) 0.65275(17) 0.40739(11) 0.0218(5) Uani 1 1 d . . . . .
H13A H 0.821567 0.679772 0.373020 0.026 Uiso 1 1 calc R U . . .
H13B H 0.819557 0.589371 0.416025 0.026 Uiso 1 1 calc R U . . .
C14 C 0.80162(18) 0.72137(18) 0.45791(10) 0.0225(5) Uani 1 1 d . . . . .
H14A H 0.873954 0.716236 0.472903 0.027 Uiso 1 1 calc R U . . .
H14B H 0.789553 0.788976 0.445635 0.027 Uiso 1 1 calc R U . . .
N15 N 0.72604(13) 0.69450(13) 0.50242(9) 0.0181(4) Uani 1 1 d . . . . .
C16 C 0.74907(17) 0.70922(15) 0.55498(10) 0.0177(5) Uani 1 1 d . . . . .
H16 H 0.817656 0.732095 0.563147 0.021 Uiso 1 1 calc R U . . .
C17 C 0.67948(17) 0.69396(15) 0.60299(10) 0.0173(5) Uani 1 1 d . . . . .
C18 C 0.71930(18) 0.71395(16) 0.65797(10) 0.0202(5) Uani 1 1 d . . . . .
H18 H 0.790508 0.732670 0.662215 0.024 Uiso 1 1 calc R U . . .
C19 C 0.65683(18) 0.70676(17) 0.70520(10) 0.0228(5) Uani 1 1 d . . . . .
H19 H 0.684833 0.721283 0.741807 0.027 Uiso 1 1 calc R U . . .
C20 C 0.55171(19) 0.67812(16) 0.70015(11) 0.0216(5) Uani 1 1 d . . . . .
H20 H 0.508774 0.673150 0.733178 0.026 Uiso 1 1 calc R U . . .
C21 C 0.51124(17) 0.65729(15) 0.64711(10) 0.0174(5) Uani 1 1 d . . . . .
C22 C 0.57380(16) 0.66387(16) 0.59646(11) 0.0152(5) Uani 1 1 d . . . . .
O23 O 0.52960(12) 0.64305(11) 0.54731(7) 0.0189(4) Uani 1 1 d . . . . .
O24 O 0.40998(12) 0.62909(12) 0.63654(7) 0.0205(4) Uani 1 1 d . . . . .
C25 C 0.34059(18) 0.62472(18) 0.68440(11) 0.0228(5) Uani 1 1 d . . . . .
H25A H 0.339013 0.687719 0.704480 0.027 Uiso 1 1 calc R U . . .
H25B H 0.363997 0.574400 0.711640 0.027 Uiso 1 1 calc R U . . .
C26 C 0.23371(19) 0.60049(18) 0.66138(12) 0.0264(6) Uani 1 1 d . . . . .
H26A H 0.207953 0.654436 0.638146 0.040 Uiso 1 1 calc R U . . .
H26B H 0.185413 0.589139 0.693234 0.040 Uiso 1 1 calc R U . . .
H26C H 0.238132 0.542098 0.637778 0.040 Uiso 1 1 calc R U . . .
O27 O 0.63831(14) 0.49773(13) 0.48018(10) 0.0207(4) Uani 1 1 d . . . . .
N28 N 0.54083(16) 0.78772(14) 0.45224(10) 0.0253(5) Uani 1 1 d . . . . .
N29 N 0.51314(14) 0.81270(13) 0.40512(10) 0.0227(5) Uani 1 1 d . . . . .
N30 N 0.48603(17) 0.83968(17) 0.36078(11) 0.0328(5) Uani 1 1 d . . . . .
H27A H 0.598(3) 0.462(3) 0.4643(14) 0.036(9) Uiso 1 1 d . . . . .
H27B H 0.636(2) 0.478(2) 0.5065(16) 0.027(10) Uiso 1 1 d . . . . .


_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 O23 1.9095(17) . ?
Fe1 O10 1.9228(15) . ?
Fe1 N28 2.037(2) . ?
Fe1 N15 2.0894(18) . ?
Fe1 N12 2.104(2) . ?
Fe1 O27 2.2214(18) . ?
C1 C2 1.507(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O3 1.442(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C4 1.365(3) . ?
C4 C5 1.375(3) . ?
C4 C9 1.425(3) . ?
C5 C6 1.402(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.369(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.407(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(3) . ?
C8 C11 1.455(3) . ?
C9 O10 1.311(3) . ?
C11 N12 1.283(3) . ?
C11 H11 0.9500 . ?
N12 C13 1.474(3) . ?
C13 C14 1.528(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N15 1.468(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N15 C16 1.281(3) . ?
C16 C17 1.448(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.411(3) . ?
C17 C22 1.419(3) . ?
C18 C19 1.367(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.404(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(3) . ?
C20 H20 0.9500 . ?
C21 O24 1.372(3) . ?
C21 C22 1.433(3) . ?
C22 O23 1.313(3) . ?
O24 C25 1.429(3) . ?
C25 C26 1.504(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O27 H27A 0.81(4) . ?
O27 H27B 0.67(4) . ?
N28 N29 1.209(3) . ?
N29 N30 1.156(3) . ?

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
O23 Fe1 O10 102.22(7) . . ?
O23 Fe1 N28 98.71(8) . . ?
O10 Fe1 N28 93.89(8) . . ?
O23 Fe1 N15 89.15(7) . . ?
O10 Fe1 N15 166.91(7) . . ?
N28 Fe1 N15 90.74(8) . . ?
O23 Fe1 N12 164.82(7) . . ?
O10 Fe1 N12 88.62(7) . . ?
N28 Fe1 N12 91.03(8) . . ?
N15 Fe1 N12 79.05(7) . . ?
O23 Fe1 O27 88.99(7) . . ?
O10 Fe1 O27 86.05(7) . . ?
N28 Fe1 O27 172.13(8) . . ?
N15 Fe1 O27 87.69(7) . . ?
N12 Fe1 O27 81.10(7) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 C1 107.2(2) . . ?
O3 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
O3 C2 H2B 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
C4 O3 C2 117.89(18) . . ?
O3 C4 C5 126.0(2) . . ?
O3 C4 C9 113.2(2) . . ?
C5 C4 C9 120.8(2) . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 121.1(2) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 119.4(2) . . ?
C7 C8 C11 117.9(2) . . ?
C9 C8 C11 122.7(2) . . ?
O10 C9 C8 124.2(2) . . ?
O10 C9 C4 117.6(2) . . ?
C8 C9 C4 118.2(2) . . ?
C9 O10 Fe1 130.48(14) . . ?
N12 C11 C8 126.1(2) . . ?
N12 C11 H11 117.0 . . ?
C8 C11 H11 117.0 . . ?
C11 N12 C13 121.3(2) . . ?
C11 N12 Fe1 124.76(15) . . ?
C13 N12 Fe1 113.93(15) . . ?
N12 C13 C14 108.76(18) . . ?
N12 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
N12 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N15 C14 C13 108.23(18) . . ?
N15 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
N15 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C16 N15 C14 119.39(19) . . ?
C16 N15 Fe1 126.24(15) . . ?
C14 N15 Fe1 114.00(15) . . ?
N15 C16 C17 125.6(2) . . ?
N15 C16 H16 117.2 . . ?
C17 C16 H16 117.2 . . ?
C18 C17 C22 119.8(2) . . ?
C18 C17 C16 117.3(2) . . ?
C22 C17 C16 122.8(2) . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.7(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 119.6(2) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
O24 C21 C20 125.2(2) . . ?
O24 C21 C22 113.2(2) . . ?
C20 C21 C22 121.7(2) . . ?
O23 C22 C17 124.5(2) . . ?
O23 C22 C21 118.17(19) . . ?
C17 C22 C21 117.3(2) . . ?
C22 O23 Fe1 131.66(14) . . ?
C21 O24 C25 116.99(19) . . ?
O24 C25 C26 106.9(2) . . ?
O24 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
O24 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Fe1 O27 H27A 109(2) . . ?
Fe1 O27 H27B 117(3) . . ?
H27A O27 H27B 98(3) . . ?
N29 N28 Fe1 122.57(17) . . ?
N30 N29 N28 177.7(2) . . ?

_refine_diff_density_max         0.569
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_TM_T27_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2128298'
loop_
_audit_author_name
_audit_author_address
'Tithi Maity'
;Assistant professor in chemistry
India
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H44 Cl4 Fe2 Hg2 N4 O9, H2O'
_chemical_formula_sum            'C40 H46 Cl4 Fe2 Hg2 N4 O10'
_chemical_formula_weight         1397.49

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'
Hg Hg -2.3894 9.2266 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4219(11)
_cell_length_b                   14.2127(12)
_cell_length_c                   14.3147(12)
_cell_angle_alpha                99.537(4)
_cell_angle_beta                 116.910(3)
_cell_angle_gamma                95.298(4)
_cell_volume                     2357.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1716
_cell_measurement_theta_min      2.240
_cell_measurement_theta_max      32.519

_exptl_crystal_description       Tetragonal
_exptl_crystal_colour            'Redish brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_F_000             1348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    7.379
_shelx_estimated_absorpt_T_min   0.417
_shelx_estimated_absorpt_T_max   0.642
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_diffrn_detector_area_resol_mean 3
_diffrn_reflns_number            54617
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.240
_diffrn_reflns_theta_max         32.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16861
_reflns_number_gt                10385
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0299P)²+0.2926P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16861
_refine_ls_number_parameters     562
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Hg1 Hg 0.19969(2) 0.90556(2) 0.10633(2) 0.04781(5) Uani 1 1 d . . . . .
Hg2 Hg 0.76863(2) 0.59716(2) 0.38432(2) 0.04764(5) Uani 1 1 d . . . . .
Fe1 Fe 0.47688(4) 0.61254(3) 0.28183(4) 0.03398(11) Uani 1 1 d . . . . .
Fe2 Fe 0.45572(4) 0.85168(3) 0.30820(4) 0.03410(11) Uani 1 1 d . . . . .
Cl1 Cl 0.81192(11) 0.46476(10) 0.45905(11) 0.0764(4) Uani 1 1 d . . . . .
Cl2 Cl 0.79247(9) 0.73978(8) 0.33274(9) 0.0587(3) Uani 1 1 d . . . . .
Cl3 Cl 0.15471(12) 1.04126(9) 0.17876(10) 0.0816(4) Uani 1 1 d . . . . .
Cl4 Cl 0.18568(12) 0.76761(9) -0.01250(10) 0.0767(4) Uani 1 1 d . . . . .
C1 C 0.9173(4) 0.4941(4) 0.2519(5) 0.0852(16) Uani 1 1 d . . . . .
H1A H 0.911474 0.560041 0.246793 0.128 Uiso 1 1 calc R U . . .
H1B H 0.973901 0.475028 0.233096 0.128 Uiso 1 1 calc R U . . .
H1C H 0.938712 0.488986 0.324325 0.128 Uiso 1 1 calc R U . . .
C2 C 0.8069(4) 0.4300(3) 0.1777(4) 0.0689(13) Uani 1 1 d . . . . .
H2A H 0.793673 0.422184 0.104111 0.083 Uiso 1 1 calc R U . . .
H2B H 0.806863 0.366486 0.194005 0.083 Uiso 1 1 calc R U . . .
O3 O 0.7184(2) 0.47173(19) 0.1886(2) 0.0539(7) Uani 1 1 d . . . . .
C4 C 0.6077(3) 0.4282(3) 0.1155(3) 0.0425(8) Uani 1 1 d . . . . .
C5 C 0.5769(4) 0.3548(3) 0.0256(3) 0.0495(10) Uani 1 1 d . . . . .
H5 H 0.632869 0.329063 0.014443 0.059 Uiso 1 1 calc R U . . .
C6 C 0.4620(4) 0.3190(3) -0.0487(3) 0.0535(10) Uani 1 1 d . . . . .
H6 H 0.441527 0.269345 -0.108977 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3808(4) 0.3570(3) -0.0323(3) 0.0491(9) Uani 1 1 d . . . . .
H7 H 0.304593 0.334217 -0.082719 0.059 Uiso 1 1 calc R U . . .
C8 C 0.4096(3) 0.4308(2) 0.0602(3) 0.0409(8) Uani 1 1 d . . . . .
C9 C 0.5245(3) 0.4670(2) 0.1363(3) 0.0362(7) Uani 1 1 d . . . . .
O10 O 0.5578(2) 0.53567(17) 0.22532(18) 0.0399(5) Uani 1 1 d . . . . .
C11 C 0.3176(3) 0.4663(3) 0.0708(3) 0.0442(9) Uani 1 1 d . . . . .
H11 H 0.244099 0.437274 0.017513 0.053 Uiso 1 1 calc R U . . .
N12 N 0.3280(3) 0.5342(2) 0.1470(2) 0.0430(7) Uani 1 1 d . . . . .
C13 C 0.2290(3) 0.5612(3) 0.1557(3) 0.0524(10) Uani 1 1 d . . . . .
H13A H 0.159324 0.519906 0.097855 0.063 Uiso 1 1 calc R U . . .
H13B H 0.225119 0.628220 0.151249 0.063 Uiso 1 1 calc R U . . .
C14 C 0.2445(3) 0.5478(3) 0.2642(3) 0.0500(10) Uani 1 1 d . . . . .
H14A H 0.197006 0.584184 0.284905 0.060 Uiso 1 1 calc R U . . .
H14B H 0.222540 0.479724 0.260186 0.060 Uiso 1 1 calc R U . . .
N15 N 0.3652(2) 0.5834(2) 0.3440(2) 0.0407(7) Uani 1 1 d . . . . .
C16 C 0.3937(3) 0.5907(3) 0.4439(3) 0.0447(9) Uani 1 1 d . . . . .
H16 H 0.335972 0.571921 0.459712 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5061(3) 0.6250(3) 0.5335(3) 0.0418(8) Uani 1 1 d . . . . .
C18 C 0.5160(4) 0.6437(3) 0.6379(3) 0.0545(10) Uani 1 1 d . . . . .
H18 H 0.452081 0.628987 0.646403 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6200(4) 0.6836(3) 0.7269(3) 0.0580(11) Uani 1 1 d . . . . .
H19 H 0.625522 0.697635 0.795108 0.070 Uiso 1 1 calc R U . . .
C20 C 0.7166(4) 0.7030(3) 0.7153(3) 0.0525(10) Uani 1 1 d . . . . .
H20 H 0.786312 0.730356 0.775871 0.063 Uiso 1 1 calc R U . . .
C21 C 0.7105(3) 0.6821(3) 0.6150(3) 0.0417(8) Uani 1 1 d . . . . .
C22 C 0.6040(3) 0.6432(2) 0.5207(3) 0.0365(7) Uani 1 1 d . . . . .
O23 O 0.6012(2) 0.62581(19) 0.42624(18) 0.0432(6) Uani 1 1 d . . . . .
O24 O 0.8012(2) 0.6991(2) 0.5962(2) 0.0517(7) Uani 1 1 d . . . . .
C25 C 0.9116(4) 0.7349(3) 0.6873(3) 0.0612(11) Uani 1 1 d . . . . .
H25A H 0.929456 0.690617 0.734873 0.073 Uiso 1 1 calc R U . . .
H25B H 0.913711 0.797923 0.727205 0.073 Uiso 1 1 calc R U . . .
C26 C 0.9969(4) 0.7435(4) 0.6464(4) 0.0781(15) Uani 1 1 d . . . . .
H26A H 0.995643 0.680546 0.608660 0.117 Uiso 1 1 calc R U . . .
H26B H 1.071630 0.768810 0.706196 0.117 Uiso 1 1 calc R U . . .
H26C H 0.977834 0.786583 0.598456 0.117 Uiso 1 1 calc R U . . .
C27 C 0.1604(5) 1.0099(5) -0.1120(4) 0.102(2) Uani 1 1 d . . . . .
H27A H 0.158210 0.941371 -0.130596 0.154 Uiso 1 1 calc R U . . .
H27B H 0.125072 1.033112 -0.176574 0.154 Uiso 1 1 calc R U . . .
H27C H 0.120222 1.021762 -0.071546 0.154 Uiso 1 1 calc R U . . .
C28 C 0.2819(5) 1.0621(4) -0.0452(4) 0.0825(16) Uani 1 1 d . . . . .
H28A H 0.321851 1.054721 -0.087147 0.099 Uiso 1 1 calc R U . . .
H28B H 0.285006 1.130853 -0.021571 0.099 Uiso 1 1 calc R U . . .
O29 O 0.3336(3) 1.0199(2) 0.0465(2) 0.0665(8) Uani 1 1 d . . . . .
C30 C 0.4487(4) 1.0484(3) 0.1116(3) 0.0548(10) Uani 1 1 d . . . . .
C31 C 0.5176(5) 1.1172(4) 0.0981(4) 0.0755(15) Uani 1 1 d . . . . .
H31 H 0.485186 1.148709 0.042487 0.091 Uiso 1 1 calc R U . . .
C32 C 0.6327(5) 1.1399(4) 0.1650(5) 0.0816(16) Uani 1 1 d . . . . .
H32 H 0.677652 1.185473 0.153401 0.098 Uiso 1 1 calc R U . . .
C33 C 0.6817(4) 1.0963(3) 0.2480(4) 0.0673(13) Uani 1 1 d . . . . .
H33 H 0.759995 1.112315 0.292999 0.081 Uiso 1 1 calc R U . . .
C34 C 0.6143(3) 1.0264(3) 0.2667(3) 0.0500(9) Uani 1 1 d . . . . .
C35 C 0.4957(3) 1.0016(3) 0.1976(3) 0.0441(8) Uani 1 1 d . . . . .
O36 O 0.4268(2) 0.93867(18) 0.2114(2) 0.0470(6) Uani 1 1 d . . . . .
C37 C 0.6721(3) 0.9878(3) 0.3600(3) 0.0505(10) Uani 1 1 d . . . . .
H37 H 0.750044 1.010289 0.402520 0.061 Uiso 1 1 calc R U . . .
N38 N 0.6243(3) 0.9248(2) 0.3888(2) 0.0436(7) Uani 1 1 d . . . . .
C39 C 0.6890(3) 0.8949(3) 0.4895(3) 0.0528(10) Uani 1 1 d . . . . .
H39A H 0.763683 0.936270 0.531788 0.063 Uiso 1 1 calc R U . . .
H39B H 0.698412 0.828215 0.474426 0.063 Uiso 1 1 calc R U . . .
C40 C 0.6209(3) 0.9047(3) 0.5502(3) 0.0494(9) Uani 1 1 d . . . . .
H40A H 0.646262 0.868045 0.605525 0.059 Uiso 1 1 calc R U . . .
H40B H 0.631507 0.972375 0.584475 0.059 Uiso 1 1 calc R U . . .
N41 N 0.5004(3) 0.8670(2) 0.4722(2) 0.0400(7) Uani 1 1 d . . . . .
C42 C 0.4326(3) 0.8407(3) 0.5079(3) 0.0442(9) Uani 1 1 d . . . . .
H42 H 0.465091 0.842720 0.581218 0.053 Uiso 1 1 calc R U . . .
C43 C 0.3113(3) 0.8085(2) 0.4456(3) 0.0420(8) Uani 1 1 d . . . . .
C44 C 0.2533(4) 0.7745(3) 0.4985(4) 0.0570(11) Uani 1 1 d . . . . .
H44 H 0.294389 0.769918 0.569583 0.068 Uiso 1 1 calc R U . . .
C45 C 0.1375(4) 0.7483(3) 0.4461(4) 0.0616(12) Uani 1 1 d . . . . .
H45 H 0.100272 0.726586 0.482006 0.074 Uiso 1 1 calc R U . . .
C46 C 0.0746(4) 0.7538(3) 0.3393(4) 0.0578(11) Uani 1 1 d . . . . .
H46 H -0.004433 0.737151 0.304627 0.069 Uiso 1 1 calc R U . . .
C47 C 0.1296(3) 0.7841(3) 0.2845(3) 0.0444(8) Uani 1 1 d . . . . .
C48 C 0.2493(3) 0.8126(2) 0.3366(3) 0.0375(8) Uani 1 1 d . . . . .
O49 O 0.2990(2) 0.84362(18) 0.28256(19) 0.0412(6) Uani 1 1 d . . . . .
O50 O 0.0749(2) 0.7876(2) 0.1783(2) 0.0564(7) Uani 1 1 d . . . . .
C51 C -0.0446(4) 0.7527(4) 0.1198(4) 0.0835(17) Uani 1 1 d . . . . .
H51A H -0.082725 0.792953 0.149591 0.100 Uiso 1 1 calc R U . . .
H51B H -0.062103 0.686595 0.125080 0.100 Uiso 1 1 calc R U . . .
C52 C -0.0847(4) 0.7555(5) 0.0054(4) 0.100(2) Uani 1 1 d . . . . .
H52A H -0.065431 0.820823 0.001027 0.150 Uiso 1 1 calc R U . . .
H52B H -0.165794 0.734079 -0.034615 0.150 Uiso 1 1 calc R U . . .
H52C H -0.048891 0.713541 -0.024266 0.150 Uiso 1 1 calc R U . . .
O53 O 0.4697(2) 0.73216(16) 0.26168(19) 0.0423(6) Uani 1 1 d . . . . .
O54A O 0.0123(13) 0.0108(12) 0.5695(10) 0.369(7) Uiso 0.9293 1 d . . P . .
O54B O -0.003(4) 0.028(3) 0.501(4) 0.060(12) Uiso 0.0707 1 d . . P . .


_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
Hg1 Cl3 2.2974(11) . ?
Hg1 Cl4 2.3044(11) . ?
Hg1 O49 2.612(2) . ?
Hg2 Cl1 2.3085(12) . ?
Hg2 Cl2 2.3123(11) . ?
Hg2 O23 2.624(2) . ?
Hg2 O10 2.647(2) . ?
Fe1 O53 1.775(2) . ?
Fe1 O10 1.936(2) . ?
Fe1 O23 1.945(2) . ?
Fe1 N12 2.085(3) . ?
Fe1 N15 2.104(3) . ?
Fe2 O53 1.778(2) . ?
Fe2 O36 1.941(2) . ?
Fe2 O49 1.953(2) . ?
Fe2 N38 2.082(3) . ?
Fe2 N41 2.110(3) . ?
C1 C2 1.470(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O3 1.434(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O3 C4 1.376(4) . ?
C4 C5 1.381(5) . ?
C4 C9 1.414(5) . ?
C5 C6 1.401(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.354(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.415(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.406(5) . ?
C8 C11 1.436(5) . ?
C9 O10 1.329(4) . ?
C11 N12 1.277(4) . ?
C11 H11 0.9300 . ?
N12 C13 1.467(5) . ?
C13 C14 1.519(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N15 1.472(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
N15 C16 1.284(5) . ?
C16 C17 1.436(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.414(5) . ?
C17 C22 1.415(5) . ?
C18 C19 1.378(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(5) . ?
C20 H20 0.9300 . ?
C21 O24 1.370(4) . ?
C21 C22 1.425(5) . ?
C22 O23 1.315(4) . ?
O24 C25 1.432(5) . ?
C25 C26 1.506(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.501(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O29 1.441(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
O29 C30 1.370(5) . ?
C30 C31 1.380(6) . ?
C30 C35 1.415(5) . ?
C31 C32 1.369(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.356(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.421(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.411(5) . ?
C34 C37 1.439(6) . ?
C35 O36 1.328(4) . ?
C37 N38 1.281(5) . ?
C37 H37 0.9300 . ?
N38 C39 1.466(5) . ?
C39 C40 1.520(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 N41 1.469(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
N41 C42 1.285(5) . ?
C42 C43 1.438(5) . ?
C42 H42 0.9300 . ?
C43 C48 1.413(5) . ?
C43 C44 1.414(5) . ?
C44 C45 1.365(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.393(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.387(5) . ?
C46 H46 0.9300 . ?
C47 O50 1.369(4) . ?
C47 C48 1.412(5) . ?
C48 O49 1.328(4) . ?
O50 C51 1.421(5) . ?
C51 C52 1.484(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
O54A O54B 0.98(5) . ?
O54A O54B 1.01(5) 2_556 ?
O54B O54B 0.79(7) 2_556 ?

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
Cl3 Hg1 Cl4 160.93(5) . . ?
Cl3 Hg1 O49 97.32(6) . . ?
Cl4 Hg1 O49 97.42(6) . . ?
Cl1 Hg2 Cl2 160.18(4) . . ?
Cl1 Hg2 O23 97.56(6) . . ?
Cl2 Hg2 O23 98.70(6) . . ?
Cl1 Hg2 O10 103.88(6) . . ?
Cl2 Hg2 O10 93.74(6) . . ?
O23 Hg2 O10 62.04(7) . . ?
O53 Fe1 O10 118.25(11) . . ?
O53 Fe1 O23 106.18(11) . . ?
O10 Fe1 O23 88.83(10) . . ?
O53 Fe1 N12 100.82(12) . . ?
O10 Fe1 N12 86.65(11) . . ?
O23 Fe1 N12 151.37(12) . . ?
O53 Fe1 N15 105.72(11) . . ?
O10 Fe1 N15 135.11(11) . . ?
O23 Fe1 N15 87.27(11) . . ?
N12 Fe1 N15 76.32(12) . . ?
O53 Fe2 O36 117.35(12) . . ?
O53 Fe2 O49 106.78(11) . . ?
O36 Fe2 O49 88.73(10) . . ?
O53 Fe2 N38 101.69(12) . . ?
O36 Fe2 N38 87.00(11) . . ?
O49 Fe2 N38 149.82(11) . . ?
O53 Fe2 N41 106.49(11) . . ?
O36 Fe2 N41 135.46(11) . . ?
O49 Fe2 N41 85.91(11) . . ?
N38 Fe2 N41 76.49(12) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 C1 109.4(4) . . ?
O3 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
O3 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C4 O3 C2 117.4(3) . . ?
O3 C4 C5 124.2(3) . . ?
O3 C4 C9 114.7(3) . . ?
C5 C4 C9 121.1(4) . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 119.5(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 121.3(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 C11 122.8(3) . . ?
C7 C8 C11 117.2(3) . . ?
O10 C9 C8 123.2(3) . . ?
O10 C9 C4 119.2(3) . . ?
C8 C9 C4 117.6(3) . . ?
C9 O10 Fe1 133.3(2) . . ?
C9 O10 Hg2 126.3(2) . . ?
Fe1 O10 Hg2 100.36(9) . . ?
N12 C11 C8 125.7(3) . . ?
N12 C11 H11 117.2 . . ?
C8 C11 H11 117.2 . . ?
C11 N12 C13 122.0(3) . . ?
C11 N12 Fe1 128.2(3) . . ?
C13 N12 Fe1 109.5(2) . . ?
N12 C13 C14 106.7(3) . . ?
N12 C13 H13A 110.4 . . ?
C14 C13 H13A 110.4 . . ?
N12 C13 H13B 110.4 . . ?
C14 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
N15 C14 C13 108.1(3) . . ?
N15 C14 H14A 110.1 . . ?
C13 C14 H14A 110.1 . . ?
N15 C14 H14B 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C16 N15 C14 118.0(3) . . ?
C16 N15 Fe1 125.8(3) . . ?
C14 N15 Fe1 116.1(2) . . ?
N15 C16 C17 126.5(3) . . ?
N15 C16 H16 116.8 . . ?
C17 C16 H16 116.8 . . ?
C18 C17 C22 120.0(4) . . ?
C18 C17 C16 117.3(3) . . ?
C22 C17 C16 122.7(3) . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
O24 C21 C20 124.7(4) . . ?
O24 C21 C22 114.7(3) . . ?
C20 C21 C22 120.6(4) . . ?
O23 C22 C17 123.1(3) . . ?
O23 C22 C21 118.9(3) . . ?
C17 C22 C21 118.0(3) . . ?
C22 O23 Fe1 131.1(2) . . ?
C22 O23 Hg2 128.0(2) . . ?
Fe1 O23 Hg2 100.89(9) . . ?
C21 O24 C25 118.0(3) . . ?
O24 C25 C26 108.0(3) . . ?
O24 C25 H25A 110.1 . . ?
C26 C25 H25A 110.1 . . ?
O24 C25 H25B 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O29 C28 C27 107.5(4) . . ?
O29 C28 H28A 110.2 . . ?
C27 C28 H28A 110.2 . . ?
O29 C28 H28B 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C30 O29 C28 117.4(4) . . ?
O29 C30 C31 124.7(4) . . ?
O29 C30 C35 114.9(3) . . ?
C31 C30 C35 120.3(4) . . ?
C32 C31 C30 121.3(5) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.4(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 C37 123.5(3) . . ?
C33 C34 C37 116.8(4) . . ?
O36 C35 C34 123.1(3) . . ?
O36 C35 C30 119.1(4) . . ?
C34 C35 C30 117.8(3) . . ?
C35 O36 Fe2 132.4(2) . . ?
N38 C37 C34 124.9(4) . . ?
N38 C37 H37 117.5 . . ?
C34 C37 H37 117.5 . . ?
C37 N38 C39 120.9(3) . . ?
C37 N38 Fe2 128.1(3) . . ?
C39 N38 Fe2 111.0(2) . . ?
N38 C39 C40 106.5(3) . . ?
N38 C39 H39A 110.4 . . ?
C40 C39 H39A 110.4 . . ?
N38 C39 H39B 110.4 . . ?
C40 C39 H39B 110.4 . . ?
H39A C39 H39B 108.6 . . ?
N41 C40 C39 107.9(3) . . ?
N41 C40 H40A 110.1 . . ?
C39 C40 H40A 110.1 . . ?
N41 C40 H40B 110.1 . . ?
C39 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
C42 N41 C40 118.2(3) . . ?
C42 N41 Fe2 125.3(3) . . ?
C40 N41 Fe2 116.3(2) . . ?
N41 C42 C43 126.3(3) . . ?
N41 C42 H42 116.8 . . ?
C43 C42 H42 116.8 . . ?
C48 C43 C44 119.7(4) . . ?
C48 C43 C42 122.8(3) . . ?
C44 C43 C42 117.5(4) . . ?
C45 C44 C43 120.6(4) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 120.5(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 120.1(4) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
O50 C47 C46 123.9(4) . . ?
O50 C47 C48 115.3(3) . . ?
C46 C47 C48 120.9(4) . . ?
O49 C48 C47 119.3(3) . . ?
O49 C48 C43 122.5(3) . . ?
C47 C48 C43 118.2(3) . . ?
C48 O49 Fe2 130.7(2) . . ?
C48 O49 Hg1 126.0(2) . . ?
Fe2 O49 Hg1 103.24(9) . . ?
C47 O50 C51 117.6(3) . . ?
O50 C51 C52 108.6(4) . . ?
O50 C51 H51A 110.0 . . ?
C52 C51 H51A 110.0 . . ?
O50 C51 H51B 110.0 . . ?
C52 C51 H51B 110.0 . . ?
H51A C51 H51B 108.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Fe1 O53 Fe2 147.33(15) . . ?
O54B O54A O54B 47(4) . 2_556 ?
O54B O54B O54A 68(7) 2_556 . ?
O54B O54B O54A 65(6) 2_556 2_556 ?
O54A O54B O54A 133(4) . 2_556 ?

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
C46 H46 Cl2 0.93 2.93 3.731(4) 144.7 1_455 yes
C40 H40A Cl3 0.97 2.99 3.567(4) 119.7 2_676 yes
C25 H25B Cl3 0.97 2.89 3.826(5) 161.8 2_676 yes
C16 H16 Cl1 0.93 2.77 3.689(4) 170.4 2_666 yes
C5 H5 Cl4 0.93 2.91 3.831(4) 169.4 2_665 yes
C2 H2A Cl4 0.97 2.89 3.399(4) 113.6 2_665 yes
C2 H2A Cl4 0.97 2.89 3.399(4) 113.6 2_665 yes
C5 H5 Cl4 0.93 2.91 3.831(4) 169.4 2_665 yes
C16 H16 Cl1 0.93 2.77 3.689(4) 170.4 2_666 yes
C25 H25B Cl3 0.97 2.89 3.826(5) 161.8 2_676 yes
C40 H40A Cl3 0.97 2.99 3.567(4) 119.7 2_676 yes
C46 H46 Cl2 0.93 2.93 3.731(4) 144.7 1_455 yes

_refine_diff_density_max         0.638
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.120
#
_vrf_PLAT430_TM_T27_0m_a         
;
PROBLEM: Short Inter D...A Contact  O54A     ..O54A     .       1.83 Ang.  
-x,-y,1-z  =      2_556 Check 
RESPONSE: The atom O54 of a water molecule was statistically disordered 
(into O54A and O54B) and located in a special position.
;
# end Validation Reply Form
