# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_1_270K
_database_code_depnum_ccdc_archive 'CCDC 2390485'
loop_
_audit_author_name
_audit_author_address
'Bhart Kumar'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2024-10-12 deposited with the CCDC.	2025-05-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_1_270K              
;
PROBLEM: Check Calcd Resid. Dens.  1.11Ang From Pt01            8.31 eA-3
RESPONSE: The residual density is caused by imperfect absorption correction of heavy metal Pt.
;
_vrf_PLAT971_1_270K_2            
;
PROBLEM: Check Calcd Resid. Dens.  1.35Ang From Pt01            5.06 eA-3
RESPONSE: The residual density is caused by imperfect absorption correction of heavy metal Pt.
;
_vrf_PLAT971_1_270K_3            
;
PROBLEM: Check Calcd Resid. Dens.  1.02Ang From N00A            4.83 eA-3
RESPONSE: Near heavy atom - possible low-grade absorption effects.
;
_vrf_PLAT973_1_270K              
;
PROBLEM: Check Calcd Positive Resid. Density on      Pt01       2.90 eA-3
RESPONSE: The residual density is caused by imperfect absorption correction of heavy metal Pt.
;
_vrf_PLAT097_1_270K              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       8.76 eA-3
RESPONSE: This is the result of layer dislocations and absorption correction errors which lead to residual electron density around the heavy atoms in the structure.
;
_vrf_PLAT342_1_270K              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.05429 Ang.
RESPONSE: Crystals diffracted extremely weakly. The poor diffraction data caused low bond precision.
;
_vrf_PLAT972_1_270K              
;
PROBLEM: Check Calcd Resid. Dens.  0.83Ang From Pt01           -3.20 eA-3
RESPONSE: The residual density is caused by imperfect absorption correction of heavy metal Pt.
;
_vrf_PLAT972_1_270K_2            
;
PROBLEM: Check Calcd Resid. Dens.  0.83Ang From Pt01           -2.68 eA-3
RESPONSE: The residual density is caused by imperfect absorption correction of heavy metal Pt.
;
# Added during the CSD deposition process: Saturday 12 October 2024 10:42 AM
# end Validation Reply Form

_audit_creation_date             2024-10-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 Fe N8 Pt'
_chemical_formula_sum            'C20 H12 Fe N8 Pt'
_chemical_formula_weight         615.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.470(17)
_cell_length_b                   7.277(6)
_cell_length_c                   7.161(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.20(2)
_cell_angle_gamma                90
_cell_volume                     1012.0(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2155
_cell_measurement_temperature    270.00
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.7453
_shelx_estimated_absorpt_T_min   0.5245
_exptl_absorpt_coefficient_mu    7.645
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1198
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7424
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.117
_diffrn_reflns_theta_min         2.098
_diffrn_ambient_temperature      270.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                881
_reflns_number_total             1059
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         8.756
_refine_diff_density_min         -3.948
_refine_diff_density_rms         0.533
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1059
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0996
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1918P)²+3.6767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2407
_refine_ls_wR_factor_ref         0.2595
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C009) = Uanis(C007)
3.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C005(H005), C008(H008), C00B(H00B), C00C(H00C), C00D(H00D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt 0.500000 0.500000 0.000000 0.0338(6) Uani 1 4 d S T P . .
Fe02 Fe 0.500000 1.000000 0.500000 0.0217(10) Uani 1 4 d S T P . .
N003 N 0.4994(8) 0.8109(19) 0.3082(18) 0.028(3) Uani 1 1 d . . . . .
C004 C 0.3598(17) 1.000000 0.622(5) 0.049(8) Uani 1 2 d S T P . .
H004 H 0.383045 1.000000 0.739650 0.059 Uiso 1 2 calc R U P . .
C005 C 0.1433(18) 1.000000 0.531(7) 0.066(11) Uani 1 2 d S T P . .
H005 H 0.095475 1.000000 0.514953 0.079 Uiso 1 2 calc R U P . .
N006 N 0.2922(12) 1.000000 0.264(5) 0.069(9) Uani 1 2 d S T P . .
C007 C 0.2866(14) 1.000000 0.604(7) 0.064(8) Uani 1 2 d S T P . .
C008 C 0.358(2) 1.000000 0.310(5) 0.060(9) Uani 1 2 d S T P . .
H008 H 0.384868 1.000000 0.207651 0.072 Uiso 1 2 calc R U P . .
C009 C 0.2498(14) 1.000000 0.418(6) 0.064(8) Uani 1 2 d S T P . .
N00A N 0.3941(11) 1.000000 0.474(3) 0.033(5) Uani 1 2 d S T P . .
C00B C 0.1796(19) 1.000000 0.376(7) 0.070(11) Uani 1 2 d S T P . .
H00B H 0.159192 1.000000 0.254200 0.084 Uiso 1 2 calc R U P . .
C00C C 0.1739(18) 1.000000 0.713(6) 0.066(10) Uani 1 2 d S T P . .
H00C H 0.145973 1.000000 0.813204 0.079 Uiso 1 2 calc R U P . .
C00D C 0.2439(16) 1.000000 0.749(6) 0.071(13) Uani 1 2 d S T P . .
H00D H 0.262683 1.000000 0.872240 0.085 Uiso 1 2 calc R U P . .
C2 C 0.4991(9) 0.694(3) 0.197(2) 0.029(4) 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
Pt01 C2 1.996(19) . ?
Pt01 C2 1.996(19) 6_565 ?
Pt01 C2 1.996(19) 5_665 ?
Pt01 C2 1.996(19) 2_655 ?
Fe02 N003 1.944(13) . ?
Fe02 N003 1.944(13) 2_656 ?
Fe02 N003 1.944(13) 6_575 ?
Fe02 N003 1.944(13) 5_676 ?
Fe02 N00A 2.06(2) . ?
Fe02 N00A 2.06(2) 5_676 ?
N003 C2 1.17(3) . ?
C004 H004 0.9300 . ?
C004 C007 1.42(5) . ?
C004 N00A 1.29(4) . ?
C005 H005 0.9300 . ?
C005 C00B 1.36(6) . ?
C005 C00C 1.39(6) . ?
N006 C008 1.30(5) . ?
N006 C009 1.43(5) . ?
C007 C009 1.47(6) . ?
C007 C00D 1.38(5) . ?
C008 H008 0.9300 . ?
C008 N00A 1.33(4) . ?
C009 C00B 1.38(5) . ?
C00B H00B 0.9300 . ?
C00C H00C 0.9300 . ?
C00C C00D 1.37(5) . ?
C00D H00D 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pt01 C2 180.0 . 5_665 ?
C2 Pt01 C2 90.0(9) 5_665 2_655 ?
C2 Pt01 C2 90.0(9) . 2_655 ?
C2 Pt01 C2 90.0(9) . 6_565 ?
C2 Pt01 C2 90.0(9) 5_665 6_565 ?
C2 Pt01 C2 180.0(7) 6_565 2_655 ?
N003 Fe02 N003 180.0 . 5_676 ?
N003 Fe02 N003 180.0 6_575 2_656 ?
N003 Fe02 N003 90.1(8) 5_676 2_656 ?
N003 Fe02 N003 90.1(8) . 6_575 ?
N003 Fe02 N003 89.9(8) 5_676 6_575 ?
N003 Fe02 N003 89.9(8) . 2_656 ?
N003 Fe02 N00A 91.0(6) 5_676 . ?
N003 Fe02 N00A 89.0(6) 5_676 5_676 ?
N003 Fe02 N00A 89.0(6) 2_656 5_676 ?
N003 Fe02 N00A 89.0(6) 6_575 . ?
N003 Fe02 N00A 91.0(6) 6_575 5_676 ?
N003 Fe02 N00A 91.0(6) 2_656 . ?
N003 Fe02 N00A 91.0(6) . 5_676 ?
N003 Fe02 N00A 89.0(6) . . ?
N00A Fe02 N00A 180.0 . 5_676 ?
C2 N003 Fe02 178.1(15) . . ?
C007 C004 H004 119.8 . . ?
N00A C004 H004 119.8 . . ?
N00A C004 C007 120(4) . . ?
C00B C005 H005 118.2 . . ?
C00B C005 C00C 124(4) . . ?
C00C C005 H005 118.2 . . ?
C008 N006 C009 115(3) . . ?
C004 C007 C009 120(3) . . ?
C00D C007 C004 126(4) . . ?
C00D C007 C009 114(3) . . ?
N006 C008 H008 113.8 . . ?
N006 C008 N00A 132(3) . . ?
N00A C008 H008 113.8 . . ?
N006 C009 C007 116(3) . . ?
C00B C009 N006 117(4) . . ?
C00B C009 C007 128(4) . . ?
C004 N00A Fe02 120(2) . . ?
C004 N00A C008 117(3) . . ?
C008 N00A Fe02 123(2) . . ?
C005 C00B C009 113(4) . . ?
C005 C00B H00B 123.6 . . ?
C009 C00B H00B 123.6 . . ?
C005 C00C H00C 119.1 . . ?
C00D C00C C005 122(4) . . ?
C00D C00C H00C 119.1 . . ?
C007 C00D H00D 119.7 . . ?
C00C C00D C007 121(4) . . ?
C00C C00D H00D 119.7 . . ?
N003 C2 Pt01 177.9(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C004 C007 C009 N006 0.000(6) . . . . ?
C004 C007 C009 C00B 180.000(7) . . . . ?
C004 C007 C00D C00C 180.000(9) . . . . ?
C005 C00C C00D C007 0.000(10) . . . . ?
N006 C008 N00A Fe02 180.000(3) . . . . ?
N006 C008 N00A C004 0.000(7) . . . . ?
N006 C009 C00B C005 180.000(5) . . . . ?
C007 C004 N00A Fe02 180.000(4) . . . . ?
C007 C004 N00A C008 0.000(6) . . . . ?
C007 C009 C00B C005 0.000(8) . . . . ?
C008 N006 C009 C007 0.000(5) . . . . ?
C008 N006 C009 C00B 180.000(4) . . . . ?
C009 N006 C008 N00A 0.000(4) . . . . ?
C009 C007 C00D C00C 0.000(9) . . . . ?
N00A C004 C007 C009 0.000(8) . . . . ?
N00A C004 C007 C00D 180.000(8) . . . . ?
C00B C005 C00C C00D 0.000(9) . . . . ?
C00C C005 C00B C009 0.000(8) . . . . ?
C00D C007 C009 N006 180.000(7) . . . . ?
C00D C007 C009 C00B 0.000(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_325K
_database_code_depnum_ccdc_archive 'CCDC 2390486'
loop_
_audit_author_name
_audit_author_address
'Bhart Kumar'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2024-10-12 deposited with the CCDC.	2025-05-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_1_325K              
;
PROBLEM: Check Calcd Resid. Dens.  2.51Ang From C1             11.89 eA-3
RESPONSE: Near heavy atom - possible low grade absorption effects.
;
_vrf_PLAT971_1_325K_2            
;
PROBLEM: Check Calcd Resid. Dens.  2.66Ang From N3              4.82 eA-3
RESPONSE: Near heavy atom - possible low grade absorption effects.
;
_vrf_PLAT971_1_325K_3            
;
PROBLEM: Check Calcd Resid. Dens.  0.91Ang From Pt01            4.10 eA-3
RESPONSE: The residual density is caused by imperfect absorption correction of heavy metal Pt.
;
_vrf_PLAT973_1_325K              
;
PROBLEM: Check Calcd Positive Resid. Density on      Pt01       3.12 eA-3
RESPONSE: The residual density is caused by imperfect absorption correction of heavy metal Pt.
;
_vrf_PLAT097_1_325K              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      11.57 eA-3
RESPONSE: This is the result of layer dislocations and absorption correction errors which lead to residual electron density around the heavy atoms in the structure.
;
_vrf_PLAT342_1_325K              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.05286 Ang.
RESPONSE: Crystals diffracted extremely weakly. The poor diffraction data caused low bond precision.
;
_vrf_PLAT971_1_325K_4            
;
PROBLEM: Check Calcd Resid. Dens.  0.69Ang From Pt01            2.79 eA-3
RESPONSE: The residual density is caused by imperfect absorption correction of heavy metal Pt.
;
_vrf_PLAT972_1_325K              
;
PROBLEM: Check Calcd Resid. Dens.  0.92Ang From Pt01           -2.89 eA-3
RESPONSE: The residual density is caused by imperfect absorption correction of heavy metal Pt.
;
_vrf_PLAT973_1_325K_2            
;
PROBLEM: Check Calcd Positive Resid. Density on        Fe       1.65 eA-3
RESPONSE: The residual density is caused by imperfect absorption correction of heavy metal Fe.
;
# Added during the CSD deposition process: Saturday 12 October 2024 10:42 AM
# end Validation Reply Form

_audit_creation_date             2024-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 Fe N8 Pt'
_chemical_formula_sum            'C20 H12 Fe N8 Pt'
_chemical_formula_weight         615.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.647(9)
_cell_length_b                   7.477(3)
_cell_length_c                   7.367(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.791(15)
_cell_angle_gamma                90
_cell_volume                     1066.5(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2716
_cell_measurement_temperature    325(2)
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   0.7457
_shelx_estimated_absorpt_T_min   0.4953
_exptl_absorpt_coefficient_mu    7.255
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9249
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.086
_diffrn_reflns_theta_min         2.806
_diffrn_ambient_temperature      325.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1309
_reflns_number_total             1445
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         11.566
_refine_diff_density_min         -3.451
_refine_diff_density_rms         0.602
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0910
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1683P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2177
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C9(H9), C7(H7), C2(H2), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt 0.500000 0.000000 0.000000 0.0270(4) Uani 1 4 d S T P . .
Fe Fe 0.500000 0.500000 0.500000 0.0227(6) Uani 1 4 d S T P . .
N3 N 0.4954(7) 0.2971(18) 0.2939(16) 0.041(3) Uani 1 1 d . . . . .
C5 C 0.3473(14) 0.500000 0.292(4) 0.070(8) Uani 1 2 d S T P . .
H5 H 0.369693 0.500000 0.190797 0.084 Uiso 1 2 calc R U P . .
C1 C 0.4971(7) 0.1857(18) 0.1843(16) 0.030(2) Uani 1 1 d . . . . .
N2 N 0.2796(15) 0.500000 0.262(5) 0.088(10) Uani 1 2 d S T P . .
N1 N 0.3867(10) 0.500000 0.462(3) 0.050(4) Uani 1 2 d S T P . .
C8 C 0.1786(18) 0.500000 0.726(6) 0.089(11) Uani 1 2 d S T P . .
H8 H 0.155792 0.500000 0.827010 0.107 Uiso 1 2 calc R U P . .
C9 C 0.2451(16) 0.500000 0.757(5) 0.094(16) Uani 1 2 d S T P . .
H9 H 0.269215 0.500000 0.877110 0.113 Uiso 1 2 calc R U P . .
C7 C 0.1404(17) 0.500000 0.556(8) 0.099(14) Uani 1 2 d S T P . .
H7 H 0.092450 0.500000 0.543850 0.119 Uiso 1 2 calc R U P . .
C3 C 0.2832(14) 0.500000 0.598(5) 0.062(7) Uani 1 2 d S T P . .
C4 C 0.2463(14) 0.500000 0.424(5) 0.068(8) Uani 1 2 d S T P . .
C2 C 0.3541(12) 0.500000 0.603(4) 0.055(6) Uani 1 2 d S T P . .
H2 H 0.381490 0.500000 0.718971 0.066 Uiso 1 2 calc R U P . .
C6 C 0.1709(16) 0.500000 0.397(6) 0.081(10) Uani 1 2 d S T P . .
H6 H 0.144295 0.500000 0.279917 0.098 Uiso 1 2 calc R U 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
Pt01 C1 1.950(13) 5_655 ?
Pt01 C1 1.950(13) 2_655 ?
Pt01 C1 1.950(13) 6 ?
Pt01 C1 1.950(13) . ?
Fe N3 2.138(12) 5_666 ?
Fe N3 2.138(12) . ?
Fe N3 2.138(12) 2_656 ?
Fe N3 2.138(12) 6_565 ?
Fe N1 2.195(19) . ?
Fe N1 2.195(19) 5_666 ?
N3 C1 1.16(2) . ?
C5 H5 0.9300 . ?
C5 N2 1.31(4) . ?
C5 N1 1.36(4) . ?
N2 C4 1.46(5) . ?
N1 C2 1.31(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.29(5) . ?
C8 C7 1.35(6) . ?
C9 H9 0.9300 . ?
C9 C3 1.49(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.40(6) . ?
C3 C4 1.36(5) . ?
C3 C2 1.39(3) . ?
C4 C6 1.46(4) . ?
C2 H2 0.9300 . ?
C6 H6 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt01 C1 89.2(7) 5_655 6 ?
C1 Pt01 C1 90.8(7) 6 . ?
C1 Pt01 C1 180.0 5_655 . ?
C1 Pt01 C1 90.8(7) 5_655 2_655 ?
C1 Pt01 C1 180.0(10) 6 2_655 ?
C1 Pt01 C1 89.2(7) 2_655 . ?
N3 Fe N3 89.6(7) 5_666 6_565 ?
N3 Fe N3 89.6(7) 2_656 . ?
N3 Fe N3 90.4(7) 6_565 . ?
N3 Fe N3 90.4(7) 5_666 2_656 ?
N3 Fe N3 180.0 6_565 2_656 ?
N3 Fe N3 180.0 5_666 . ?
N3 Fe N1 89.5(5) 6_565 . ?
N3 Fe N1 90.5(5) 6_565 5_666 ?
N3 Fe N1 90.5(5) . 5_666 ?
N3 Fe N1 90.5(5) 2_656 . ?
N3 Fe N1 89.5(5) 2_656 5_666 ?
N3 Fe N1 89.5(5) . . ?
N3 Fe N1 89.5(5) 5_666 5_666 ?
N3 Fe N1 90.5(5) 5_666 . ?
N1 Fe N1 180.0 . 5_666 ?
C1 N3 Fe 176.0(13) . . ?
N2 C5 H5 117.9 . . ?
N2 C5 N1 124(3) . . ?
N1 C5 H5 117.9 . . ?
N3 C1 Pt01 179.7(14) . . ?
C5 N2 C4 116(3) . . ?
C5 N1 Fe 121.6(19) . . ?
C2 N1 Fe 121.5(18) . . ?
C2 N1 C5 117(2) . . ?
C9 C8 H8 118.2 . . ?
C9 C8 C7 124(4) . . ?
C7 C8 H8 118.2 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C3 119(3) . . ?
C3 C9 H9 120.3 . . ?
C8 C7 H7 119.1 . . ?
C8 C7 C6 122(3) . . ?
C6 C7 H7 119.1 . . ?
C4 C3 C9 119(3) . . ?
C4 C3 C2 113(3) . . ?
C2 C3 C9 128(3) . . ?
N2 C4 C6 118(3) . . ?
C3 C4 N2 122(2) . . ?
C3 C4 C6 120(3) . . ?
N1 C2 C3 127(3) . . ?
N1 C2 H2 116.4 . . ?
C3 C2 H2 116.4 . . ?
C7 C6 C4 117(4) . . ?
C7 C6 H6 121.5 . . ?
C4 C6 H6 121.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe N1 C2 C3 180.000(6) . . . . ?
C5 N2 C4 C3 0.000(6) . . . . ?
C5 N2 C4 C6 180.000(4) . . . . ?
C5 N1 C2 C3 0.000(7) . . . . ?
N2 C5 N1 Fe 180.000(2) . . . . ?
N2 C5 N1 C2 0.000(5) . . . . ?
N2 C4 C6 C7 180.000(8) . . . . ?
N1 C5 N2 C4 0.000(4) . . . . ?
C8 C9 C3 C4 0.000(8) . . . . ?
C8 C9 C3 C2 180.000(7) . . . . ?
C8 C7 C6 C4 0.000(10) . . . . ?
C9 C8 C7 C6 0.000(12) . . . . ?
C9 C3 C4 N2 180.000(6) . . . . ?
C9 C3 C4 C6 0.000(7) . . . . ?
C9 C3 C2 N1 180.000(6) . . . . ?
C7 C8 C9 C3 0.000(11) . . . . ?
C3 C4 C6 C7 0.000(8) . . . . ?
C4 C3 C2 N1 0.000(6) . . . . ?
C2 C3 C4 N2 0.000(6) . . . . ?
C2 C3 C4 C6 180.000(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       'Magnetic properties'
