# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

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

data_exp_6589
_database_code_depnum_ccdc_archive 'CCDC 2170068'
loop_
_audit_author_name
_audit_author_address
'Biplab Mondal'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H23 Cl2 N7 O10'
_chemical_formula_weight         532.30

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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   8.3825(5)
_cell_length_b                   9.5056(5)
_cell_length_c                   15.3798(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.911(5)
_cell_angle_gamma                90
_cell_volume                     1220.97(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1541
_cell_measurement_theta_min      2.8860
_cell_measurement_theta_max      25.1440

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.328
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83763
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 16.2760
_diffrn_reflns_number            4366
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.439
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_full        24.993
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_point_group_measured_fraction_full 0.810
_reflns_number_total             3475
_reflns_number_gt                2853
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.521
_reflns_Friedel_fraction_max     0.594
_reflns_Friedel_fraction_full    0.594

_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-2016/6 (Sheldrick, 2016)'
_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)+(0.1000P)²+1.0000P] 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_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.11(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3475
_refine_ls_number_parameters     312
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1869
_refine_ls_wR_factor_gt          0.1702
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_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
Cl2 Cl 0.2144(2) 0.6567(2) 0.09526(12) 0.0628(5) Uani 1 1 d . . . . .
Cl1 Cl 0.1955(3) 0.1515(3) 0.56492(12) 0.0683(6) Uani 1 1 d . . . . .
N1 N 0.2825(7) 0.6741(7) 0.8557(3) 0.0479(14) Uani 1 1 d . . . . .
N5 N 0.2743(6) 0.5355(6) 0.6789(4) 0.0463(14) Uani 1 1 d . . . . .
N4 N 0.4019(7) 0.4504(6) 0.7034(4) 0.0457(14) Uani 1 1 d . . . . .
N3 N 0.3202(7) 0.3520(6) 0.8426(4) 0.0479(14) Uani 1 1 d . . . . .
N2 N 0.4137(6) 0.5930(6) 0.8804(4) 0.0467(14) Uani 1 1 d . . . . .
N6 N 0.0896(7) 0.4968(7) 0.7939(4) 0.0518(15) Uani 1 1 d . . . . .
O9 O 0.1436(12) 0.5296(11) 0.0629(6) 0.123(3) Uani 1 1 d . . . . .
O5 O 0.1360(10) 0.0688(9) 0.4924(5) 0.105(3) Uani 1 1 d . . . . .
O1 O 0.4040(9) 0.4415(8) 0.9070(5) 0.090(2) Uani 1 1 d . . . . .
C10 C 0.3214(9) 0.6315(8) 0.6222(4) 0.0544(18) Uani 1 1 d . . . . .
O7 O 0.1939(12) 0.6774(11) 0.1819(4) 0.126(3) Uani 1 1 d . . . . .
C2 C 0.5442(8) 0.6781(9) 0.8870(5) 0.057(2) Uani 1 1 d . . . . .
C8 C 0.1077(8) 0.5086(8) 0.7019(4) 0.0498(17) Uani 1 1 d . . . . .
H8A H 0.039657 0.584458 0.678350 0.060 Uiso 1 1 calc R U . . .
H8B H 0.069719 0.422315 0.673571 0.060 Uiso 1 1 calc R U . . .
O8 O 0.3806(9) 0.6481(11) 0.0793(6) 0.120(3) Uani 1 1 d . . . . .
N7 N 0.1631(13) 0.2825(11) 0.2821(7) 0.105(3) Uani 1 1 d . . . . .
C4 C 0.3316(10) 0.8095(9) 0.8466(5) 0.058(2) Uani 1 1 d . . . . .
O2 O 0.3938(10) 0.3255(8) 0.7631(5) 0.099(2) Uani 1 1 d . . . . .
C6 C 0.1143(8) 0.6186(8) 0.8464(4) 0.0497(17) Uani 1 1 d . . . . .
H6A H 0.082455 0.597617 0.904177 0.060 Uiso 1 1 calc R U . . .
H6B H 0.044257 0.692427 0.821912 0.060 Uiso 1 1 calc R U . . .
C11 C 0.4800(9) 0.6053(9) 0.6108(5) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.543742 0.655296 0.574969 0.070 Uiso 1 1 calc R U . . .
C7 C 0.1477(9) 0.3648(9) 0.8341(5) 0.057(2) Uani 1 1 d . . . . .
H7A H 0.108933 0.357416 0.891617 0.068 Uiso 1 1 calc R U . . .
H7B H 0.102931 0.286882 0.799359 0.068 Uiso 1 1 calc R U . . .
C15 C 0.2121(12) 0.3715(12) 0.3220(7) 0.077(3) Uani 1 1 d . . . . .
C12 C 0.5265(9) 0.4921(9) 0.6619(5) 0.0553(19) Uani 1 1 d . . . . .
C3 C 0.4933(11) 0.8107(10) 0.8658(6) 0.067(2) Uani 1 1 d . . . . .
H3 H 0.558562 0.889644 0.864662 0.081 Uiso 1 1 calc R U . . .
O3 O 0.0973(12) 0.1549(15) 0.6308(6) 0.156(5) Uani 1 1 d . . . . .
C9 C 0.2142(12) 0.7427(11) 0.5809(6) 0.076(3) Uani 1 1 d . . . . .
H9A H 0.123866 0.699344 0.548879 0.114 Uiso 1 1 calc R U . . .
H9B H 0.272243 0.797795 0.541828 0.114 Uiso 1 1 calc R U . . .
H9C H 0.177549 0.802515 0.625371 0.114 Uiso 1 1 calc R U . . .
O10 O 0.1498(16) 0.7693(12) 0.0457(7) 0.156(5) Uani 1 1 d . . . . .
C1 C 0.7086(10) 0.6266(14) 0.9156(7) 0.091(3) Uani 1 1 d . . . . .
H1A H 0.708884 0.585476 0.972634 0.137 Uiso 1 1 calc R U . . .
H1B H 0.782361 0.703967 0.917458 0.137 Uiso 1 1 calc R U . . .
H1C H 0.740112 0.557152 0.875117 0.137 Uiso 1 1 calc R U . . .
C13 C 0.6871(11) 0.4214(12) 0.6715(7) 0.081(3) Uani 1 1 d . . . . .
H13A H 0.724876 0.416876 0.732115 0.122 Uiso 1 1 calc R U . . .
H13B H 0.761630 0.474156 0.640351 0.122 Uiso 1 1 calc R U . . .
H13C H 0.677656 0.327857 0.648026 0.122 Uiso 1 1 calc R U . . .
C5 C 0.2159(13) 0.9264(10) 0.8256(7) 0.082(3) Uani 1 1 d . . . . .
H5A H 0.170094 0.916635 0.766536 0.123 Uiso 1 1 calc R U . . .
H5B H 0.270780 1.014879 0.832171 0.123 Uiso 1 1 calc R U . . .
H5C H 0.132482 0.922780 0.864572 0.123 Uiso 1 1 calc R U . . .
C14 C 0.2751(17) 0.4872(13) 0.3748(9) 0.111(4) Uani 1 1 d . . . . .
H14A H 0.223663 0.572828 0.354718 0.166 Uiso 1 1 calc R U . . .
H14B H 0.388320 0.494675 0.370258 0.166 Uiso 1 1 calc R U . . .
H14C H 0.255405 0.471063 0.434536 0.166 Uiso 1 1 calc R U . . .
O4 O 0.225(2) 0.2839(12) 0.5399(7) 0.217(8) Uani 1 1 d . . . . .
O6 O 0.3388(14) 0.0880(16) 0.5975(8) 0.190(6) 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
Cl2 O7 1.372(7) . ?
Cl2 O10 1.396(10) . ?
Cl2 O9 1.417(9) . ?
Cl2 O8 1.437(8) . ?
Cl1 O4 1.346(11) . ?
Cl1 O3 1.359(8) . ?
Cl1 O6 1.399(10) . ?
Cl1 O5 1.419(7) . ?
N1 C4 1.362(11) . ?
N1 N2 1.370(8) . ?
N1 C6 1.501(9) . ?
N5 C10 1.345(9) . ?
N5 N4 1.368(7) . ?
N5 C8 1.491(9) . ?
N4 C12 1.330(10) . ?
N4 O2 1.506(9) . ?
N3 O2 1.438(10) . ?
N3 O1 1.442(9) . ?
N3 C7 1.446(10) . ?
N2 C2 1.358(9) . ?
N2 O1 1.501(9) . ?
N6 C6 1.417(9) . ?
N6 C8 1.440(9) . ?
N6 C7 1.464(10) . ?
C10 C11 1.379(11) . ?
C10 C9 1.493(12) . ?
C2 C3 1.361(13) . ?
C2 C1 1.492(12) . ?
N7 C15 1.103(12) . ?
C4 C3 1.362(12) . ?
C4 C5 1.491(12) . ?
C11 C12 1.369(11) . ?
C15 C14 1.440(15) . ?
C12 C13 1.501(11) . ?

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
O7 Cl2 O10 110.2(7) . . ?
O7 Cl2 O9 112.3(7) . . ?
O10 Cl2 O9 109.3(7) . . ?
O7 Cl2 O8 112.2(5) . . ?
O10 Cl2 O8 106.7(7) . . ?
O9 Cl2 O8 105.9(6) . . ?
O4 Cl1 O3 109.2(9) . . ?
O4 Cl1 O6 109.4(11) . . ?
O3 Cl1 O6 107.5(8) . . ?
O4 Cl1 O5 110.7(7) . . ?
O3 Cl1 O5 113.8(6) . . ?
O6 Cl1 O5 106.0(6) . . ?
C4 N1 N2 108.6(6) . . ?
C4 N1 C6 127.7(6) . . ?
N2 N1 C6 123.6(6) . . ?
C10 N5 N4 108.3(6) . . ?
C10 N5 C8 127.1(6) . . ?
N4 N5 C8 124.0(6) . . ?
C12 N4 N5 108.6(6) . . ?
C12 N4 O2 127.3(6) . . ?
N5 N4 O2 124.0(6) . . ?
O2 N3 O1 117.9(6) . . ?
O2 N3 C7 115.9(6) . . ?
O1 N3 C7 115.9(6) . . ?
C2 N2 N1 107.9(6) . . ?
C2 N2 O1 127.8(6) . . ?
N1 N2 O1 123.7(6) . . ?
C6 N6 C8 118.3(6) . . ?
C6 N6 C7 115.6(6) . . ?
C8 N6 C7 115.1(6) . . ?
N3 O1 N2 114.4(6) . . ?
N5 C10 C11 107.4(7) . . ?
N5 C10 C9 123.9(7) . . ?
C11 C10 C9 128.7(8) . . ?
N2 C2 C3 107.4(7) . . ?
N2 C2 C1 122.9(8) . . ?
C3 C2 C1 129.6(8) . . ?
N6 C8 N5 115.2(5) . . ?
N1 C4 C3 106.8(8) . . ?
N1 C4 C5 122.0(8) . . ?
C3 C4 C5 131.1(9) . . ?
N3 O2 N4 115.1(7) . . ?
N6 C6 N1 115.6(6) . . ?
C12 C11 C10 107.4(7) . . ?
N3 C7 N6 113.8(6) . . ?
N7 C15 C14 179.4(14) . . ?
N4 C12 C11 108.3(7) . . ?
N4 C12 C13 123.6(8) . . ?
C11 C12 C13 128.1(8) . . ?
C2 C3 C4 109.3(8) . . ?

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_tempo1_bm_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2170070'
loop_
_audit_author_name
_audit_author_address
'Biplab Mondal'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H18 N2 O3'
_chemical_formula_weight         202.25

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_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+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   15.56(4)
_cell_length_b                   9.90(2)
_cell_length_c                   15.75(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2426(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.06

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57749
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.1254
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.057
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_full        24.990
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4260
_reflns_number_gt                2394
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0100P)²+3.0000P] 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_abs_structure_details 
;
 Flack x determined using 871 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.8(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4260
_refine_ls_number_parameters     261
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.0790
_refine_ls_wR_factor_ref         0.1653
_refine_ls_wR_factor_gt          0.1441
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.000
_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
N3 N 0.5231(4) 0.5752(6) 0.3207(4) 0.0514(17) Uani 1 1 d . . . . .
C16 C 0.5483(7) 0.5183(10) 0.4104(6) 0.071(3) Uani 1 1 d . . . . .
C18 C 0.6122(7) 0.6224(12) 0.4452(6) 0.106(4) Uani 1 1 d . . . . .
H18A H 0.661044 0.627699 0.408082 0.159 Uiso 1 1 calc R U . . .
H18B H 0.630660 0.595395 0.500785 0.159 Uiso 1 1 calc R U . . .
H18C H 0.584881 0.709168 0.448369 0.159 Uiso 1 1 calc R U . . .
C17 C 0.5983(8) 0.3844(10) 0.3978(8) 0.124(5) Uani 1 1 d . . . . .
H17A H 0.559558 0.309507 0.403268 0.186 Uiso 1 1 calc R U . . .
H17B H 0.642636 0.377486 0.439939 0.186 Uiso 1 1 calc R U . . .
H17C H 0.623778 0.383391 0.342234 0.186 Uiso 1 1 calc R U . . .
C15 C 0.4648(7) 0.5069(12) 0.4612(6) 0.088(3) Uani 1 1 d . . . . .
H15A H 0.477350 0.462006 0.514540 0.106 Uiso 1 1 calc R U . . .
H15B H 0.444871 0.597265 0.474492 0.106 Uiso 1 1 calc R U . . .
C14 C 0.3942(7) 0.4332(11) 0.4188(7) 0.091(3) Uani 1 1 d . . . . .
H14A H 0.344515 0.429791 0.455874 0.109 Uiso 1 1 calc R U . . .
H14B H 0.412105 0.341217 0.406955 0.109 Uiso 1 1 calc R U . . .
C13 C 0.3699(6) 0.5050(9) 0.3346(5) 0.069(2) Uani 1 1 d . . . . .
H13A H 0.323325 0.456205 0.307495 0.082 Uiso 1 1 calc R U . . .
H13B H 0.349699 0.595572 0.347067 0.082 Uiso 1 1 calc R U . . .
C10 C 0.4458(5) 0.5133(7) 0.2737(5) 0.054(2) Uani 1 1 d . . . . .
C11 C 0.4678(6) 0.3771(9) 0.2336(7) 0.083(3) Uani 1 1 d . . . . .
H11A H 0.521709 0.383819 0.204286 0.125 Uiso 1 1 calc R U . . .
H11B H 0.423516 0.352304 0.194082 0.125 Uiso 1 1 calc R U . . .
H11C H 0.471892 0.309688 0.277181 0.125 Uiso 1 1 calc R U . . .
C12 C 0.4279(6) 0.6152(9) 0.2009(6) 0.072(3) Uani 1 1 d . . . . .
H12A H 0.413688 0.701631 0.224635 0.108 Uiso 1 1 calc R U . . .
H12B H 0.380813 0.583255 0.167052 0.108 Uiso 1 1 calc R U . . .
H12C H 0.478229 0.623619 0.166009 0.108 Uiso 1 1 calc R U . . .
N1 N 0.1787(4) 1.0709(5) 0.1817(4) 0.0475(16) Uani 1 1 d . . . . .
C1 C 0.1467(5) 1.0111(9) 0.0963(5) 0.056(2) Uani 1 1 d . . . . .
C2 C 0.0819(6) 1.1163(8) 0.0615(6) 0.082(3) Uani 1 1 d . . . . .
H2A H 0.034514 1.124518 0.100190 0.124 Uiso 1 1 calc R U . . .
H2B H 0.061185 1.087263 0.007107 0.124 Uiso 1 1 calc R U . . .
H2C H 0.109949 1.202162 0.055792 0.124 Uiso 1 1 calc R U . . .
C3 C 0.1004(6) 0.8757(8) 0.1107(6) 0.075(3) Uani 1 1 d . . . . .
H3A H 0.142041 0.806810 0.123042 0.113 Uiso 1 1 calc R U . . .
H3B H 0.069051 0.851553 0.060462 0.113 Uiso 1 1 calc R U . . .
H3C H 0.061379 0.884177 0.157566 0.113 Uiso 1 1 calc R U . . .
C4 C 0.2251(7) 0.9977(11) 0.0367(6) 0.084(3) Uani 1 1 d . . . . .
H4A H 0.243289 1.087159 0.019091 0.101 Uiso 1 1 calc R U . . .
H4B H 0.208204 0.948199 -0.013699 0.101 Uiso 1 1 calc R U . . .
C5 C 0.3026(7) 0.9238(11) 0.0796(7) 0.095(4) Uani 1 1 d . . . . .
H19A H 0.286239 0.832066 0.093957 0.114 Uiso 1 1 calc R U . . .
H19B H 0.350541 0.919839 0.040351 0.114 Uiso 1 1 calc R U . . .
C6 C 0.3296(6) 0.9996(10) 0.1602(6) 0.075(3) Uani 1 1 d . . . . .
H6A H 0.378036 0.953165 0.185721 0.090 Uiso 1 1 calc R U . . .
H6B H 0.348406 1.089661 0.144735 0.090 Uiso 1 1 calc R U . . .
C7 C 0.2584(5) 1.0107(8) 0.2251(5) 0.051(2) Uani 1 1 d . . . . .
C8 C 0.2836(6) 1.1141(8) 0.2952(6) 0.069(3) Uani 1 1 d . . . . .
H8A H 0.295225 1.200179 0.269570 0.103 Uiso 1 1 calc R U . . .
H8B H 0.334038 1.082849 0.324321 0.103 Uiso 1 1 calc R U . . .
H8C H 0.237188 1.123085 0.334926 0.103 Uiso 1 1 calc R U . . .
C9 C 0.2343(6) 0.8761(7) 0.2688(6) 0.071(3) Uani 1 1 d . . . . .
H9A H 0.180148 0.885964 0.297348 0.107 Uiso 1 1 calc R U . . .
H9B H 0.277889 0.852585 0.309304 0.107 Uiso 1 1 calc R U . . .
H9C H 0.229870 0.806087 0.226827 0.107 Uiso 1 1 calc R U . . .
O1 O 0.0126(6) -0.0534(7) 0.3483(6) 0.129(4) Uani 1 1 d . . . . .
O2 O -0.0543(5) 0.1321(7) 0.3844(5) 0.091(2) Uani 1 1 d . . . . .
O3 O 0.0461(5) 0.1349(6) 0.2943(5) 0.104(3) Uani 1 1 d . . . . .
N2 N 0.0015(5) 0.0690(7) 0.3434(5) 0.0630(19) Uani 1 1 d . . . . .
O4 O 0.2541(6) 0.3584(9) 0.1151(5) 0.113(3) Uani 1 1 d . . . . .
O5 O 0.1582(5) 0.3693(8) 0.2075(6) 0.132(4) Uani 1 1 d . . . . .
O6 O 0.2026(6) 0.5519(8) 0.1439(8) 0.162(5) Uani 1 1 d . . . . .
N4 N 0.2045(5) 0.4329(8) 0.1545(5) 0.072(2) 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
N3 C10 1.540(10) . ?
N3 C16 1.571(11) . ?
C16 C15 1.530(13) . ?
C16 C18 1.533(13) . ?
C16 C17 1.550(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C15 C14 1.478(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14 C13 1.552(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C13 C10 1.524(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C10 C11 1.527(12) . ?
C10 C12 1.551(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
N1 C7 1.536(10) . ?
N1 C1 1.552(10) . ?
C1 C3 1.538(11) . ?
C1 C4 1.545(12) . ?
C1 C2 1.549(11) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.563(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.533(14) . ?
C5 H19A 0.9700 . ?
C5 H19B 0.9700 . ?
C6 C7 1.511(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C9 1.546(11) . ?
C7 C8 1.556(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
O1 N2 1.226(8) . ?
O2 N2 1.250(9) . ?
O3 N2 1.227(9) . ?
O4 N4 1.236(10) . ?
O5 N4 1.269(10) . ?
O6 N4 1.190(10) . ?

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
C10 N3 C16 119.0(6) . . ?
C15 C16 C18 114.4(9) . . ?
C15 C16 C17 115.5(9) . . ?
C18 C16 C17 107.1(9) . . ?
C15 C16 N3 106.6(7) . . ?
C18 C16 N3 104.0(7) . . ?
C17 C16 N3 108.4(8) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C15 C16 115.5(9) . . ?
C14 C15 H15A 108.4 . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C15 C14 C13 110.0(9) . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C10 C13 C14 112.0(8) . . ?
C10 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C10 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C10 C11 112.7(8) . . ?
C13 C10 N3 108.9(7) . . ?
C11 C10 N3 112.0(7) . . ?
C13 C10 C12 111.2(7) . . ?
C11 C10 C12 108.0(8) . . ?
N3 C10 C12 103.7(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 N1 C1 119.8(6) . . ?
C3 C1 C4 112.6(7) . . ?
C3 C1 C2 109.5(7) . . ?
C4 C1 C2 110.9(8) . . ?
C3 C1 N1 110.8(7) . . ?
C4 C1 N1 107.8(7) . . ?
C2 C1 N1 105.0(7) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 C5 112.8(8) . . ?
C1 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
C1 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 109.9(8) . . ?
C6 C5 H19A 109.7 . . ?
C4 C5 H19A 109.7 . . ?
C6 C5 H19B 109.7 . . ?
C4 C5 H19B 109.7 . . ?
H19A C5 H19B 108.2 . . ?
C7 C6 C5 113.3(8) . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 N1 108.6(7) . . ?
C6 C7 C9 114.6(8) . . ?
N1 C7 C9 109.7(6) . . ?
C6 C7 C8 110.0(7) . . ?
N1 C7 C8 105.3(6) . . ?
C9 C7 C8 108.2(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 N2 O3 119.0(9) . . ?
O1 N2 O2 124.0(9) . . ?
O3 N2 O2 116.9(7) . . ?
O6 N4 O4 122.4(11) . . ?
O6 N4 O5 124.7(10) . . ?
O4 N4 O5 112.9(9) . . ?

_refine_diff_density_max         0.277
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_ex_iit_8_0m
_database_code_depnum_ccdc_archive 'CCDC 2170069'
loop_
_audit_author_name
_audit_author_address
'Biplab Mondal'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H34 Cl2 Fe N8 O10'
_chemical_formula_weight         673.30

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'
Fe Fe 0.3463 0.8444 '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'

_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                   11.9018(6)
_cell_length_b                   11.9774(6)
_cell_length_c                   12.2326(6)
_cell_angle_alpha                84.555(3)
_cell_angle_beta                 74.331(3)
_cell_angle_gamma                68.652(2)
_cell_volume                     1563.78(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      21.69

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.714
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41478
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.729
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5502
_reflns_number_gt                4355
_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    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1000P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5502
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1771
_refine_ls_wR_factor_gt          0.1571
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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 0.72515(5) 0.71186(5) 0.21261(4) 0.0440(2) Uani 1 1 d . . . . .
Cl2 Cl 0.11491(12) 0.23889(10) 0.32619(10) 0.0673(3) Uani 1 1 d . . . . .
Cl1 Cl 0.24077(11) 0.67179(11) 0.09001(10) 0.0671(3) Uani 1 1 d . . . . .
N3 N 0.8063(3) 0.7156(3) 0.3617(3) 0.0428(7) Uani 1 1 d . . . . .
N7 N 0.5635(3) 0.8204(3) 0.3363(3) 0.0470(7) Uani 1 1 d . . . . .
O1 O 0.8993(3) 0.5951(3) 0.1228(2) 0.0614(7) Uani 1 1 d . . . . .
H1A H 0.901729 0.523203 0.135229 0.092 Uiso 1 1 d R U . . .
H1B H 0.957050 0.604491 0.145314 0.092 Uiso 1 1 d R U . . .
N6 N 0.5843(3) 0.8135(3) 0.4408(2) 0.0433(7) Uani 1 1 d . . . . .
N5 N 0.7067(3) 0.5560(3) 0.3128(3) 0.0479(7) Uani 1 1 d . . . . .
N4 N 0.7629(3) 0.5358(3) 0.3999(3) 0.0501(8) Uani 1 1 d . . . . .
N8 N 0.6462(4) 0.7090(4) 0.0776(3) 0.0687(10) Uani 1 1 d . . . . .
C17 C 0.4390(4) 0.8599(3) 0.3541(4) 0.0536(10) Uani 1 1 d . . . . .
N1 N 0.7993(3) 0.8548(3) 0.1678(3) 0.0569(8) Uani 1 1 d . . . . .
C11 C 0.6397(4) 0.4848(4) 0.3339(4) 0.0616(11) Uani 1 1 d . . . . .
C15 C 0.4776(4) 0.8508(3) 0.5223(3) 0.0521(9) Uani 1 1 d . . . . .
C19 C 0.6195(4) 0.6964(4) 0.0006(4) 0.0623(11) Uani 1 1 d . . . . .
N2 N 0.8623(3) 0.8643(3) 0.2425(3) 0.0572(8) Uani 1 1 d . . . . .
C9 C 0.7350(4) 0.4525(4) 0.4726(4) 0.0657(12) Uani 1 1 d . . . . .
C6 C 0.9076(4) 0.7619(4) 0.3130(4) 0.0536(10) Uani 1 1 d . . . . .
H6A H 0.933235 0.785787 0.373125 0.064 Uiso 1 1 calc R U . . .
H6B H 0.978999 0.700187 0.267697 0.064 Uiso 1 1 calc R U . . .
C7 C 0.8553(4) 0.5894(3) 0.3944(3) 0.0506(9) Uani 1 1 d . . . . .
H7A H 0.931827 0.547151 0.339052 0.061 Uiso 1 1 calc R U . . .
H7B H 0.873548 0.583826 0.467790 0.061 Uiso 1 1 calc R U . . .
C13 C 0.7095(3) 0.7936(4) 0.4523(3) 0.0544(10) Uani 1 1 d . . . . .
H13A H 0.717780 0.757219 0.525354 0.065 Uiso 1 1 calc R U . . .
H13B H 0.720843 0.870035 0.449788 0.065 Uiso 1 1 calc R U . . .
C4 C 0.8914(5) 0.9642(4) 0.2249(5) 0.0732(13) Uani 1 1 d . . . . .
C16 C 0.3826(4) 0.8805(4) 0.4684(4) 0.0618(11) Uani 1 1 d . . . . .
H16 H 0.297398 0.908920 0.502386 0.074 Uiso 1 1 calc R U . . .
C2 C 0.7865(5) 0.9525(4) 0.1033(4) 0.0691(12) Uani 1 1 d . . . . .
C18 C 0.3785(5) 0.8769(5) 0.2584(5) 0.0861(17) Uani 1 1 d . . . . .
H18A H 0.409494 0.926963 0.201607 0.129 Uiso 1 1 calc R U . . .
H18B H 0.289839 0.914223 0.286406 0.129 Uiso 1 1 calc R U . . .
H18C H 0.397373 0.800382 0.225646 0.129 Uiso 1 1 calc R U . . .
C3 C 0.8440(5) 1.0219(5) 0.1374(5) 0.0820(15) Uani 1 1 d . . . . .
H3 H 0.848735 1.094280 0.105757 0.098 Uiso 1 1 calc R U . . .
C10 C 0.6558(5) 0.4193(5) 0.4315(5) 0.0782(14) Uani 1 1 d . . . . .
H10 H 0.619349 0.363066 0.463317 0.094 Uiso 1 1 calc R U . . .
C8 C 0.7886(6) 0.4096(6) 0.5736(5) 0.0957(19) Uani 1 1 d . . . . .
H8A H 0.877307 0.370337 0.548061 0.144 Uiso 1 1 calc R U . . .
H8B H 0.752219 0.354347 0.616469 0.144 Uiso 1 1 calc R U . . .
H8C H 0.770496 0.476910 0.620637 0.144 Uiso 1 1 calc R U . . .
C14 C 0.4725(5) 0.8560(5) 0.6452(4) 0.0797(14) Uani 1 1 d . . . . .
H14A H 0.508310 0.776397 0.672420 0.120 Uiso 1 1 calc R U . . .
H14B H 0.387287 0.890997 0.687675 0.120 Uiso 1 1 calc R U . . .
H14C H 0.518707 0.903973 0.654598 0.120 Uiso 1 1 calc R U . . .
C1 C 0.7176(7) 0.9761(6) 0.0146(5) 0.102(2) Uani 1 1 d . . . . .
H1C H 0.758528 0.913406 -0.041414 0.154 Uiso 1 1 calc R U . . .
H1D H 0.715509 1.051614 -0.020918 0.154 Uiso 1 1 calc R U . . .
H1E H 0.633888 0.978705 0.048413 0.154 Uiso 1 1 calc R U . . .
C12 C 0.5600(6) 0.4855(6) 0.2573(5) 0.0890(17) Uani 1 1 d . . . . .
H12A H 0.504800 0.565941 0.250209 0.133 Uiso 1 1 calc R U . . .
H12B H 0.511853 0.435510 0.288938 0.133 Uiso 1 1 calc R U . . .
H12C H 0.612207 0.455431 0.183777 0.133 Uiso 1 1 calc R U . . .
C5 C 0.9625(6) 0.9966(6) 0.2929(6) 0.101(2) Uani 1 1 d . . . . .
H5A H 0.940550 0.970905 0.369967 0.152 Uiso 1 1 calc R U . . .
H5B H 0.942203 1.081904 0.291415 0.152 Uiso 1 1 calc R U . . .
H5C H 1.050338 0.957803 0.261030 0.152 Uiso 1 1 calc R U . . .
O7 O 0.1061(6) 0.1572(5) 0.4164(4) 0.1287(18) Uani 1 1 d . . . . .
O3 O 0.1839(5) 0.5861(5) 0.1346(5) 0.1360(19) Uani 1 1 d . . . . .
O5 O 0.2404(7) 0.6946(7) -0.0211(5) 0.159(2) Uani 1 1 d . . . . .
O4 O 0.1743(7) 0.7731(7) 0.1551(7) 0.202(4) Uani 1 1 d . . . . .
O2 O 0.3626(5) 0.6306(7) 0.0988(6) 0.179(3) Uani 1 1 d . . . . .
O9 O 0.0192(9) 0.2601(8) 0.2786(7) 0.228(5) Uani 1 1 d . . . . .
O6 O 0.2225(10) 0.1866(7) 0.2524(8) 0.279(6) Uani 1 1 d . . . . .
O10 O 0.0465(3) 0.6406(3) 0.9201(3) 0.0699(8) Uani 1 1 d G . . . .
H10A H 0.103702 0.666971 0.920488 0.105 Uiso 1 1 d G U . . .
H10B H 0.015011 0.671147 0.864703 0.105 Uiso 1 1 d G U . . .
C20 C 0.5825(6) 0.6817(6) -0.1000(4) 0.0875(17) Uani 1 1 d . . . . .
H20A H 0.554871 0.614594 -0.089620 0.131 Uiso 1 1 calc R U . . .
H20B H 0.652469 0.667874 -0.165100 0.131 Uiso 1 1 calc R U . . .
H20C H 0.515886 0.753013 -0.111365 0.131 Uiso 1 1 calc R U . . .
O8 O 0.1139(7) 0.3435(4) 0.3601(6) 0.166(3) 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
Fe1 O1 2.100(3) . ?
Fe1 N8 2.118(4) . ?
Fe1 N7 2.159(3) . ?
Fe1 N1 2.161(4) . ?
Fe1 N5 2.181(3) . ?
Fe1 N3 2.294(3) . ?
Cl2 O6 1.321(7) . ?
Cl2 O9 1.349(6) . ?
Cl2 O8 1.352(5) . ?
Cl2 O7 1.412(5) . ?
Cl1 O5 1.362(5) . ?
Cl1 O4 1.370(6) . ?
Cl1 O2 1.382(5) . ?
Cl1 O3 1.418(5) . ?
N3 C13 1.466(5) . ?
N3 C6 1.467(5) . ?
N3 C7 1.468(5) . ?
N7 C17 1.342(5) . ?
N7 N6 1.356(4) . ?
N6 C15 1.339(5) . ?
N6 C13 1.464(5) . ?
N5 C11 1.331(5) . ?
N5 N4 1.364(4) . ?
N4 C9 1.346(6) . ?
N4 C7 1.445(5) . ?
N8 C19 1.111(5) . ?
C17 C16 1.380(6) . ?
C17 C18 1.494(6) . ?
N1 C2 1.333(6) . ?
N1 N2 1.364(5) . ?
C11 C10 1.384(7) . ?
C11 C12 1.500(7) . ?
C15 C16 1.381(6) . ?
C15 C14 1.495(6) . ?
C19 C20 1.459(6) . ?
N2 C4 1.346(6) . ?
N2 C6 1.452(5) . ?
C9 C10 1.366(7) . ?
C9 C8 1.505(7) . ?
C4 C3 1.358(8) . ?
C4 C5 1.497(8) . ?
C2 C3 1.402(8) . ?
C2 C1 1.478(8) . ?

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
O1 Fe1 N8 90.71(14) . . ?
O1 Fe1 N7 167.50(12) . . ?
N8 Fe1 N7 101.25(14) . . ?
O1 Fe1 N1 87.40(13) . . ?
N8 Fe1 N1 103.91(15) . . ?
N7 Fe1 N1 93.18(13) . . ?
O1 Fe1 N5 86.31(12) . . ?
N8 Fe1 N5 102.99(14) . . ?
N7 Fe1 N5 87.45(12) . . ?
N1 Fe1 N5 152.42(13) . . ?
O1 Fe1 N3 90.41(11) . . ?
N8 Fe1 N3 178.70(13) . . ?
N7 Fe1 N3 77.60(10) . . ?
N1 Fe1 N3 76.79(12) . . ?
N5 Fe1 N3 76.43(11) . . ?
O6 Cl2 O9 110.5(7) . . ?
O6 Cl2 O8 108.7(6) . . ?
O9 Cl2 O8 109.7(5) . . ?
O6 Cl2 O7 106.3(5) . . ?
O9 Cl2 O7 109.0(4) . . ?
O8 Cl2 O7 112.6(4) . . ?
O5 Cl1 O4 111.2(5) . . ?
O5 Cl1 O2 108.9(4) . . ?
O4 Cl1 O2 108.9(5) . . ?
O5 Cl1 O3 110.9(4) . . ?
O4 Cl1 O3 106.7(4) . . ?
O2 Cl1 O3 110.3(4) . . ?
C13 N3 C6 111.9(3) . . ?
C13 N3 C7 114.2(3) . . ?
C6 N3 C7 111.1(3) . . ?
C13 N3 Fe1 109.9(2) . . ?
C6 N3 Fe1 104.6(2) . . ?
C7 N3 Fe1 104.3(2) . . ?
C17 N7 N6 105.4(3) . . ?
C17 N7 Fe1 137.5(3) . . ?
N6 N7 Fe1 112.2(2) . . ?
C15 N6 N7 111.9(3) . . ?
C15 N6 C13 126.6(3) . . ?
N7 N6 C13 120.1(3) . . ?
C11 N5 N4 104.9(3) . . ?
C11 N5 Fe1 141.4(3) . . ?
N4 N5 Fe1 112.0(2) . . ?
C9 N4 N5 112.2(4) . . ?
C9 N4 C7 128.6(4) . . ?
N5 N4 C7 118.5(3) . . ?
C19 N8 Fe1 170.8(4) . . ?
N7 C17 C16 110.1(3) . . ?
N7 C17 C18 121.7(4) . . ?
C16 C17 C18 128.3(4) . . ?
C2 N1 N2 105.8(4) . . ?
C2 N1 Fe1 140.7(3) . . ?
N2 N1 Fe1 112.1(2) . . ?
N5 C11 C10 110.1(4) . . ?
N5 C11 C12 120.5(4) . . ?
C10 C11 C12 129.5(4) . . ?
N6 C15 C16 106.2(4) . . ?
N6 C15 C14 123.4(4) . . ?
C16 C15 C14 130.3(4) . . ?
N8 C19 C20 179.0(6) . . ?
C4 N2 N1 111.8(4) . . ?
C4 N2 C6 128.4(4) . . ?
N1 N2 C6 118.7(3) . . ?
N4 C9 C10 105.4(4) . . ?
N4 C9 C8 123.2(5) . . ?
C10 C9 C8 131.4(5) . . ?
N2 C6 N3 108.2(3) . . ?
N4 C7 N3 108.8(3) . . ?
N6 C13 N3 111.5(3) . . ?
N2 C4 C3 105.9(5) . . ?
N2 C4 C5 123.5(5) . . ?
C3 C4 C5 130.6(5) . . ?
C17 C16 C15 106.4(4) . . ?
N1 C2 C3 108.9(5) . . ?
N1 C2 C1 121.4(5) . . ?
C3 C2 C1 129.7(5) . . ?
C4 C3 C2 107.6(4) . . ?
C9 C10 C11 107.4(4) . . ?

_refine_diff_density_max         1.008
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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_FeTPZNO
_database_code_depnum_ccdc_archive 'CCDC 2170071'
loop_
_audit_author_name
_audit_author_address
'Biplab Mondal'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2025-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H30 Cl2 Fe N9 O9'
_chemical_formula_weight         667.28

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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4501(6)
_cell_length_b                   19.7521(12)
_cell_length_c                   15.8247(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.422(4)
_cell_angle_gamma                90
_cell_volume                     3265.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    5371
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      18.33

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.682
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85411
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.649
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5764
_reflns_number_gt                3822
_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    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1000P)²+5.0000P] 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         5764
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.2159
_refine_ls_wR_factor_gt          0.1948
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_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 0.74101(7) 0.12383(4) 0.67883(5) 0.0555(3) Uani 1 1 d . . . . .
N5 N 0.7848(4) 0.1323(2) 0.8087(3) 0.0601(12) Uani 1 1 d . . . . .
N4 N 0.8731(4) 0.1799(2) 0.8310(3) 0.0603(11) Uani 1 1 d . . . . .
N1 N 0.7696(4) 0.1533(2) 0.5531(3) 0.0562(11) Uani 1 1 d . . . . .
N2 N 0.8502(4) 0.2062(2) 0.5431(3) 0.0579(11) Uani 1 1 d . . . . .
N6 N 0.6477(5) 0.2640(3) 0.6907(3) 0.0689(13) Uani 1 1 d . . . . .
N7 N 0.6029(4) 0.1998(3) 0.6903(3) 0.0687(13) Uani 1 1 d . . . . .
C17 C 0.4731(6) 0.2030(5) 0.6878(3) 0.088(2) Uani 1 1 d . . . . .
C16 C 0.4402(9) 0.2704(6) 0.6879(4) 0.114(3) Uani 1 1 d . . . . .
H16 H 0.355186 0.287512 0.687038 0.136 Uiso 1 1 calc R U . . .
C15 C 0.5500(9) 0.3092(5) 0.6894(4) 0.099(3) Uani 1 1 d . . . . .
C18 C 0.3900(6) 0.1426(5) 0.6861(5) 0.117(3) Uani 1 1 d . . . . .
H18A H 0.357789 0.134758 0.628213 0.176 Uiso 1 1 calc R U . . .
H18B H 0.317764 0.149789 0.723353 0.176 Uiso 1 1 calc R U . . .
H18C H 0.439305 0.103103 0.705509 0.176 Uiso 1 1 calc R U . . .
C4 C 0.8581(6) 0.2249(3) 0.4604(4) 0.0667(15) Uani 1 1 d . . . . .
C2 C 0.7196(5) 0.1392(3) 0.4761(4) 0.0597(14) Uani 1 1 d . . . . .
C7 C 0.9499(5) 0.2089(3) 0.7648(3) 0.0626(14) Uani 1 1 d . . . . .
H7A H 1.018578 0.177060 0.749340 0.075 Uiso 1 1 calc R U . . .
H7B H 0.989905 0.251665 0.784646 0.075 Uiso 1 1 calc R U . . .
C3 C 0.7738(6) 0.1827(3) 0.4175(4) 0.0707(16) Uani 1 1 d . . . . .
H3 H 0.755791 0.183198 0.358363 0.085 Uiso 1 1 calc R U . . .
C6 C 0.9373(5) 0.2254(3) 0.6126(3) 0.0605(14) Uani 1 1 d . . . . .
H6A H 0.969894 0.271882 0.603974 0.073 Uiso 1 1 calc R U . . .
H6B H 1.011103 0.193999 0.615920 0.073 Uiso 1 1 calc R U . . .
C5 C 0.9438(7) 0.2788(3) 0.4302(4) 0.087(2) Uani 1 1 d . . . . .
H5A H 0.928132 0.320632 0.461507 0.131 Uiso 1 1 calc R U . . .
H5B H 0.927051 0.286577 0.369731 0.131 Uiso 1 1 calc R U . . .
H5C H 1.033146 0.264874 0.439201 0.131 Uiso 1 1 calc R U . . .
C13 C 0.7805(6) 0.2804(3) 0.7049(5) 0.0820(18) Uani 1 1 d . . . . .
H13A H 0.793421 0.296695 0.763623 0.098 Uiso 1 1 calc R U . . .
H13B H 0.804613 0.317419 0.666288 0.098 Uiso 1 1 calc R U . . .
C1 C 0.6227(6) 0.0856(4) 0.4630(4) 0.0783(18) Uani 1 1 d . . . . .
H1A H 0.655972 0.042725 0.485624 0.117 Uiso 1 1 calc R U . . .
H1B H 0.603326 0.080645 0.402427 0.117 Uiso 1 1 calc R U . . .
H1C H 0.544511 0.097882 0.492329 0.117 Uiso 1 1 calc R U . . .
C11 C 0.7334(6) 0.1121(3) 0.8814(4) 0.0661(15) Uani 1 1 d . . . . .
C9 C 0.8821(6) 0.1893(3) 0.9149(3) 0.0675(15) Uani 1 1 d . . . . .
C10 C 0.7930(6) 0.1469(3) 0.9487(4) 0.0753(17) Uani 1 1 d . . . . .
H10 H 0.775056 0.142042 1.006991 0.090 Uiso 1 1 calc R U . . .
C8 C 0.9707(7) 0.2395(4) 0.9550(4) 0.094(2) Uani 1 1 d . . . . .
H8A H 1.059397 0.225146 0.947284 0.141 Uiso 1 1 calc R U . . .
H8B H 0.953882 0.242546 1.015578 0.141 Uiso 1 1 calc R U . . .
H8C H 0.957131 0.283932 0.928718 0.141 Uiso 1 1 calc R U . . .
C12 C 0.6312(7) 0.0607(4) 0.8836(4) 0.094(2) Uani 1 1 d . . . . .
H12A H 0.558501 0.075342 0.847862 0.142 Uiso 1 1 calc R U . . .
H12B H 0.603346 0.055002 0.941903 0.142 Uiso 1 1 calc R U . . .
H12C H 0.663837 0.017456 0.862669 0.142 Uiso 1 1 calc R U . . .
N3 N 0.8639(4) 0.2219(2) 0.6911(3) 0.0569(11) Uani 1 1 d . . . . .
N9 N 0.9219(5) 0.0681(3) 0.6698(3) 0.0685(13) Uani 1 1 d . . . . .
C19 C 1.0072(6) 0.0353(3) 0.6573(4) 0.0677(15) Uani 1 1 d . . . . .
C20 C 1.1178(7) -0.0066(4) 0.6423(5) 0.101(2) Uani 1 1 d . . . . .
H20A H 1.175328 0.017118 0.604299 0.151 Uiso 1 1 calc R U . . .
H20B H 1.090168 -0.049354 0.616416 0.151 Uiso 1 1 calc R U . . .
H20C H 1.162872 -0.015785 0.696142 0.151 Uiso 1 1 calc R U . . .
N8 N 0.6513(5) 0.0503(3) 0.6702(3) 0.0847(17) Uani 1 1 d . . . . .
O1 O 0.6022(7) -0.0006(4) 0.6642(4) 0.167(3) Uani 1 1 d . . . . .
C14 C 0.5756(12) 0.3844(5) 0.6890(7) 0.164(5) Uani 1 1 d . . . . .
H14A H 0.631683 0.396196 0.737355 0.246 Uiso 1 1 calc R U . . .
H14B H 0.494502 0.408952 0.693011 0.246 Uiso 1 1 calc R U . . .
H14C H 0.617259 0.396860 0.636442 0.246 Uiso 1 1 calc R U . . .
Cl1 Cl 0.81023(16) 0.87494(9) 0.54355(11) 0.0820(5) Uani 1 1 d . . . . .
O2 O 0.7085(7) 0.9165(5) 0.5200(5) 0.189(4) Uani 1 1 d . . . . .
O3 O 0.8177(8) 0.8247(5) 0.4793(5) 0.192(4) Uani 1 1 d . . . . .
O5 O 0.8058(13) 0.8440(6) 0.6162(5) 0.252(5) Uani 1 1 d . . . . .
O4 O 0.9230(9) 0.9055(7) 0.5277(8) 0.259(6) Uani 1 1 d . . . . .
O7 O 0.3836(8) 0.9620(4) 0.7816(5) 0.180(3) Uani 1 1 d . . . . .
O9 O 0.4818(9) 0.9013(3) 0.8878(5) 0.188(4) Uani 1 1 d . . . . .
O8 O 0.4175(14) 0.8504(6) 0.7698(7) 0.312(9) Uani 1 1 d . . . . .
Cl2 Cl 0.40432(17) 0.89974(9) 0.81883(9) 0.0742(5) Uani 1 1 d . . . . .
O6 O 0.2925(14) 0.8883(10) 0.8467(9) 0.360(10) 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
Fe1 N8 1.733(6) . ?
Fe1 N7 2.093(5) . ?
Fe1 N5 2.101(4) . ?
Fe1 N1 2.101(4) . ?
Fe1 N9 2.194(5) . ?
Fe1 N3 2.330(4) . ?
N5 C11 1.342(7) . ?
N5 N4 1.358(6) . ?
N4 C9 1.342(7) . ?
N4 C7 1.452(6) . ?
N1 C2 1.344(6) . ?
N1 N2 1.353(6) . ?
N2 C4 1.364(7) . ?
N2 C6 1.461(6) . ?
N6 N7 1.353(7) . ?
N6 C15 1.356(8) . ?
N6 C13 1.437(8) . ?
N7 C17 1.357(8) . ?
C17 C16 1.375(12) . ?
C17 C18 1.475(11) . ?
C16 C15 1.381(12) . ?
C15 C14 1.509(13) . ?
C4 C3 1.378(8) . ?
C4 C5 1.479(8) . ?
C2 C3 1.395(8) . ?
C2 C1 1.476(8) . ?
C7 N3 1.478(6) . ?
C6 N3 1.477(6) . ?
C13 N3 1.466(7) . ?
C11 C10 1.402(8) . ?
C11 C12 1.475(8) . ?
C9 C10 1.371(8) . ?
C9 C8 1.489(8) . ?
N9 C19 1.125(7) . ?
C19 C20 1.444(9) . ?
N8 O1 1.131(7) . ?
Cl1 O5 1.304(7) . ?
Cl1 O4 1.352(9) . ?
Cl1 O2 1.387(7) . ?
Cl1 O3 1.424(8) . ?
O7 Cl2 1.378(7) . ?
O9 Cl2 1.343(6) . ?
O8 Cl2 1.255(7) . ?
Cl2 O6 1.279(11) . ?

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
N8 Fe1 N7 103.6(2) . . ?
N8 Fe1 N5 104.4(2) . . ?
N7 Fe1 N5 89.56(18) . . ?
N8 Fe1 N1 104.3(2) . . ?
N7 Fe1 N1 89.89(18) . . ?
N5 Fe1 N1 150.60(17) . . ?
N8 Fe1 N9 92.3(2) . . ?
N7 Fe1 N9 164.1(2) . . ?
N5 Fe1 N9 86.36(18) . . ?
N1 Fe1 N9 86.22(17) . . ?
N8 Fe1 N3 179.3(2) . . ?
N7 Fe1 N3 77.10(19) . . ?
N5 Fe1 N3 75.30(15) . . ?
N1 Fe1 N3 75.94(16) . . ?
N9 Fe1 N3 87.04(17) . . ?
C11 N5 N4 105.5(4) . . ?
C11 N5 Fe1 137.1(4) . . ?
N4 N5 Fe1 116.0(3) . . ?
C9 N4 N5 112.5(4) . . ?
C9 N4 C7 129.2(5) . . ?
N5 N4 C7 118.1(4) . . ?
C2 N1 N2 106.4(4) . . ?
C2 N1 Fe1 137.7(4) . . ?
N2 N1 Fe1 115.4(3) . . ?
N1 N2 C4 112.0(4) . . ?
N1 N2 C6 119.3(4) . . ?
C4 N2 C6 126.9(5) . . ?
N7 N6 C15 110.9(6) . . ?
N7 N6 C13 123.0(5) . . ?
C15 N6 C13 125.3(7) . . ?
N6 N7 C17 107.6(6) . . ?
N6 N7 Fe1 115.7(3) . . ?
C17 N7 Fe1 136.2(6) . . ?
N7 C17 C16 107.2(8) . . ?
N7 C17 C18 123.4(8) . . ?
C16 C17 C18 129.5(8) . . ?
C17 C16 C15 109.3(7) . . ?
N6 C15 C16 105.0(8) . . ?
N6 C15 C14 121.0(9) . . ?
C16 C15 C14 134.0(9) . . ?
N2 C4 C3 104.8(5) . . ?
N2 C4 C5 123.8(5) . . ?
C3 C4 C5 131.4(6) . . ?
N1 C2 C3 108.6(5) . . ?
N1 C2 C1 121.7(5) . . ?
C3 C2 C1 129.6(5) . . ?
N4 C7 N3 107.6(4) . . ?
C4 C3 C2 108.1(5) . . ?
N2 C6 N3 107.1(4) . . ?
N6 C13 N3 112.0(5) . . ?
N5 C11 C10 109.0(5) . . ?
N5 C11 C12 122.1(5) . . ?
C10 C11 C12 128.9(5) . . ?
N4 C9 C10 105.7(5) . . ?
N4 C9 C8 122.8(5) . . ?
C10 C9 C8 131.4(5) . . ?
C9 C10 C11 107.2(5) . . ?
C13 N3 C6 114.3(5) . . ?
C13 N3 C7 111.8(5) . . ?
C6 N3 C7 110.7(4) . . ?
C13 N3 Fe1 109.8(3) . . ?
C6 N3 Fe1 105.4(3) . . ?
C7 N3 Fe1 104.1(3) . . ?
C19 N9 Fe1 171.4(5) . . ?
N9 C19 C20 179.2(7) . . ?
O1 N8 Fe1 174.2(7) . . ?
O5 Cl1 O4 115.0(8) . . ?
O5 Cl1 O2 118.1(7) . . ?
O4 Cl1 O2 110.6(6) . . ?
O5 Cl1 O3 107.9(6) . . ?
O4 Cl1 O3 96.6(7) . . ?
O2 Cl1 O3 106.0(5) . . ?
O8 Cl2 O6 101.0(10) . . ?
O8 Cl2 O9 116.6(5) . . ?
O6 Cl2 O9 105.1(8) . . ?
O8 Cl2 O7 116.5(7) . . ?
O6 Cl2 O7 99.8(10) . . ?
O9 Cl2 O7 114.3(5) . . ?

_refine_diff_density_max         0.975
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.071



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 205 55 ' '
2 0.500 0.500 0.500 205 55 ' '
_platon_squeeze_details          
;
;

# start Validation Reply Form
_vrf_PLAT990_FeTPZNO             
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...! Note
RESPONSE: This alert arises because Squeeze was done for the disordered 
acetonitrile solvent molecules.
;
_vrf_PLAT605_FeTPZNO             
;
PROBLEM: Largest Solvent Accessible VOID in the Structure  1095 A**3
RESPONSE: due to disordered acetonitrile solvent molecules.
;
_vrf_PLAT869_FeTPZNO             
;
PROBLEM: ALERTS Related to the Use of SQUEEZE Suppressed   ! Info
RESPONSE: because of disordered acetonitrile solvent molecules.
;
# end Validation Reply Form_shelxl_version_number 97 
