# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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@180K
_database_code_depnum_ccdc_archive 'CCDC 2042717'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2020-11-05 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2020-10-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H8 Fe N6 Pt, C12 H10 N2'
_chemical_formula_sum            'C28 H18 Fe N8 Pt'
_chemical_formula_weight         717.44
_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 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.9483(3)
_cell_length_b                   7.5509(3)
_cell_length_c                   13.0859(5)
_cell_angle_alpha                77.715(3)
_cell_angle_beta                 82.604(3)
_cell_angle_gamma                88.873(3)
_cell_volume                     665.24(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    38215
_cell_measurement_temperature    180
_cell_measurement_theta_max      72.17
_cell_measurement_theta_min      3.49
_shelx_estimated_absorpt_T_max   0.480
_shelx_estimated_absorpt_T_min   0.278
_exptl_absorpt_coefficient_mu    14.328
_exptl_absorpt_correction_T_max  0.2457
_exptl_absorpt_correction_T_min  0.0314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17317
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.795
_diffrn_reflns_theta_min         3.485
_diffrn_ambient_temperature      180
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2522
_reflns_number_total             2534
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         4.773
_refine_diff_density_min         -3.294
_refine_diff_density_rms         0.374
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      1.070
_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)+(0.1623P)²+3.2732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.1958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1-N1 \\sim C2-N2
 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14)
;
_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
Pt1 Pt 1.000000 0.000000 0.500000 0.0374(3) Uani 1 2 d S . P . .
Fe1 Fe 0.500000 0.500000 0.500000 0.0342(5) Uani 1 2 d S . P . .
N1 N 0.6830(12) 0.2772(12) 0.5524(7) 0.0425(18) Uani 1 1 d D . . . .
N2 N 1.3005(13) 0.3163(12) 0.4621(7) 0.0433(19) Uani 1 1 d D . . . .
N3 N 0.3340(13) 0.4597(12) 0.6598(7) 0.0425(18) Uani 1 1 d . . . . .
C1 C 0.7984(14) 0.1734(14) 0.5376(8) 0.041(2) Uani 1 1 d D . . . .
C2 C 1.1931(14) 0.1999(13) 0.4739(8) 0.040(2) Uani 1 1 d D . . . .
C3 C 0.1420(17) 0.4911(16) 0.6733(9) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.073913 0.508610 0.613505 0.058 Uiso 1 1 calc R U . . .
C4 C 0.0397(17) 0.4990(18) 0.7692(9) 0.051(3) Uani 1 1 d . . . . .
H4 H -0.095941 0.520987 0.775914 0.062 Uiso 1 1 calc R U . . .
C5 C 0.1422(19) 0.4736(16) 0.8577(8) 0.051(3) Uani 1 1 d . . . . .
C6 C 0.3342(19) 0.4336(18) 0.8447(9) 0.053(3) Uani 1 1 d . . . . .
H6 H 0.404428 0.408045 0.903699 0.064 Uiso 1 1 calc R U . . .
C7 C 0.4278(19) 0.4304(17) 0.7439(9) 0.052(3) Uani 1 1 d . . . . .
H7 H 0.562941 0.406390 0.735345 0.062 Uiso 1 1 calc R U . . .
C8 C 0.042(2) 0.4914(17) 0.9591(10) 0.055(3) Uani 1 1 d . . . . .
N4 N -0.0027(17) 1.0013(16) 0.9525(9) 0.059(2) Uani 1 1 d . . . . .
C9 C 0.176(2) 0.9572(19) 0.8960(10) 0.059(3) Uani 1 1 d . . . . .
C10 C 0.337(2) 0.893(2) 0.9436(11) 0.062(3) Uani 1 1 d . . . . .
H10 H 0.332607 0.871936 1.018068 0.074 Uiso 1 1 calc R U . . .
C11 C 0.505(2) 0.860(2) 0.8825(11) 0.068(3) Uani 1 1 d . . . . .
H11 H 0.617082 0.819629 0.914960 0.081 Uiso 1 1 calc R U . . .
C12 C 0.512(2) 0.886(2) 0.7726(11) 0.066(3) Uani 1 1 d . . . . .
H12 H 0.627332 0.861213 0.730906 0.079 Uiso 1 1 calc R U . . .
C13 C 0.347(3) 0.948(2) 0.7252(11) 0.069(4) Uani 1 1 d . . . . .
H13 H 0.350884 0.968981 0.650799 0.083 Uiso 1 1 calc R U . . .
C14 C 0.180(2) 0.979(2) 0.7876(11) 0.062(3) Uani 1 1 d . . . . .
H14 H 0.065645 1.014883 0.756185 0.074 Uiso 1 1 calc R U . . .


_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
Pt1 C1 1.985(9) 2_756 ?
Pt1 C1 1.985(9) . ?
Pt1 C2 1.984(9) . ?
Pt1 C2 1.984(9) 2_756 ?
Fe1 N1 2.137(8) 2_666 ?
Fe1 N1 2.137(8) . ?
Fe1 N2 2.153(8) 2_766 ?
Fe1 N2 2.153(8) 1_455 ?
Fe1 N3 2.217(9) 2_666 ?
Fe1 N3 2.217(9) . ?
N1 C1 1.138(11) . ?
N2 C2 1.137(11) . ?
N3 C3 1.346(15) . ?
N3 C7 1.327(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.413(18) . ?
C5 C6 1.359(19) . ?
C5 C8 1.448(15) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(16) . ?
C7 H7 0.9500 . ?
C8 C8 1.18(2) 2_567 ?
N4 N4 1.24(2) 2_577 ?
N4 C9 1.434(19) . ?
C9 C10 1.38(2) . ?
C9 C14 1.389(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.37(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.40(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.40(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.38(2) . ?
C14 H14 0.9500 . ?

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 Pt1 C1 180.0 . 2_756 ?
C2 Pt1 C1 88.1(4) 2_756 2_756 ?
C2 Pt1 C1 91.9(4) 2_756 . ?
C2 Pt1 C1 88.1(4) . . ?
C2 Pt1 C1 91.9(4) . 2_756 ?
C2 Pt1 C2 180.0 2_756 . ?
N1 Fe1 N1 180.0 . 2_666 ?
N1 Fe1 N2 90.2(3) 2_666 1_455 ?
N1 Fe1 N2 89.8(3) 2_666 2_766 ?
N1 Fe1 N2 90.2(3) . 2_766 ?
N1 Fe1 N2 89.8(3) . 1_455 ?
N1 Fe1 N3 90.5(3) . . ?
N1 Fe1 N3 90.5(3) 2_666 2_666 ?
N1 Fe1 N3 89.5(3) 2_666 . ?
N1 Fe1 N3 89.5(3) . 2_666 ?
N2 Fe1 N2 180.0 2_766 1_455 ?
N2 Fe1 N3 91.7(3) 1_455 2_666 ?
N2 Fe1 N3 88.3(3) 2_766 2_666 ?
N2 Fe1 N3 91.7(3) 2_766 . ?
N2 Fe1 N3 88.3(3) 1_455 . ?
N3 Fe1 N3 180.0(4) . 2_666 ?
C1 N1 Fe1 152.3(8) . . ?
C2 N2 Fe1 159.3(8) . 1_655 ?
C3 N3 Fe1 121.3(7) . . ?
C7 N3 Fe1 119.8(8) . . ?
C7 N3 C3 118.2(10) . . ?
N1 C1 Pt1 175.6(9) . . ?
N2 C2 Pt1 177.5(9) . . ?
N3 C3 H3 118.4 . . ?
N3 C3 C4 123.3(11) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 118.0(11) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 C8 119.7(12) . . ?
C6 C5 C4 118.5(10) . . ?
C6 C5 C8 121.8(12) . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.7(11) . . ?
C7 C6 H6 120.2 . . ?
N3 C7 C6 122.2(12) . . ?
N3 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C8 C8 C5 179(2) 2_567 . ?
N4 N4 C9 115.1(15) 2_577 . ?
C10 C9 N4 123.7(12) . . ?
C10 C9 C14 120.2(14) . . ?
C14 C9 N4 116.1(13) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(13) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(15) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.5(14) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(13) . . ?
C14 C13 H13 120.4 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.8(14) . . ?
C13 C14 H14 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 C3 C4 -168.2(10) . . . . ?
Fe1 N3 C7 C6 169.3(10) . . . . ?
N3 C3 C4 C5 0.3(19) . . . . ?
C3 N3 C7 C6 -0.9(18) . . . . ?
C3 C4 C5 C6 -3.2(18) . . . . ?
C3 C4 C5 C8 176.4(12) . . . . ?
C4 C5 C6 C7 4.1(19) . . . . ?
C5 C6 C7 N3 -2(2) . . . . ?
C7 N3 C3 C4 1.8(18) . . . . ?
C8 C5 C6 C7 -175.5(12) . . . . ?
N4 N4 C9 C10 8(2) 2_577 . . . ?
N4 N4 C9 C14 -173.1(15) 2_577 . . . ?
N4 C9 C10 C11 -177.9(14) . . . . ?
N4 C9 C14 C13 177.0(13) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C10 C9 C14 C13 -4(2) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C11 C12 C13 C14 -2(2) . . . . ?
C12 C13 C14 C9 3(2) . . . . ?
C14 C9 C10 C11 4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT971_1@180K              
;
PROBLEM: Check Calcd Resid. Dens.  0.88A   From Pt1             4.74 eA-3  
RESPONSE: The crystal is a very weak diffractor 
and the data collection 
was done using CuKalpha Xray source. The maxima are 
located near the Pt atom.
;
# end Validation Reply Form
####################################################################### 
# 
# 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@100K
_database_code_depnum_ccdc_archive 'CCDC 2042716'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2020-11-05 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_audit_creation_date             2020-10-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H8 Fe N6 Pt, C12 H10 N2'
_chemical_formula_sum            'C28 H18 Fe N8 Pt'
_chemical_formula_weight         717.44
_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 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.8681(2)
_cell_length_b                   7.3161(2)
_cell_length_c                   13.4430(5)
_cell_angle_alpha                79.253(3)
_cell_angle_beta                 76.780(3)
_cell_angle_gamma                89.413(3)
_cell_volume                     645.67(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    25268
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      71.94
_cell_measurement_theta_min      3.44
_shelx_estimated_absorpt_T_max   0.526
_shelx_estimated_absorpt_T_min   0.176
_exptl_absorpt_coefficient_mu    14.762
_exptl_absorpt_correction_T_max  0.5898
_exptl_absorpt_correction_T_min  0.0443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11677
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.895
_diffrn_reflns_theta_min         3.439
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2456
_reflns_number_total             2462
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.993
_refine_diff_density_min         -2.266
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.069
_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)+(0.1036P)²+1.1896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1255
_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:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14)
;
_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
Pt1 Pt 0.000000 0.500000 0.500000 0.02211(17) Uani 1 2 d S . P . .
Fe1 Fe 0.500000 1.000000 0.500000 0.0209(3) Uani 1 2 d S . P . .
N1 N 0.3145(9) 0.8200(8) 0.4820(4) 0.0246(12) Uani 1 1 d . . . . .
N2 N 0.6732(9) 0.7987(8) 0.5300(4) 0.0266(12) Uani 1 1 d . . . . .
N3 N 0.3508(8) 0.9677(7) 0.6495(4) 0.0232(11) Uani 1 1 d . . . . .
C1 C 0.1996(10) 0.7001(10) 0.4864(5) 0.0237(13) Uani 1 1 d . . . . .
C2 C 0.7881(10) 0.6827(9) 0.5249(5) 0.0236(13) Uani 1 1 d . . . . .
C3 C 0.1527(11) 0.9843(10) 0.6749(5) 0.0293(14) Uani 1 1 d . . . . .
H3 H 0.081068 0.993573 0.621560 0.035 Uiso 1 1 calc R U . . .
C4 C 0.0461(12) 0.9886(11) 0.7760(6) 0.0331(15) Uani 1 1 d . . . . .
H4 H -0.094807 1.001431 0.790933 0.040 Uiso 1 1 calc R U . . .
C5 C 0.1506(12) 0.9736(11) 0.8550(5) 0.0330(16) Uani 1 1 d . . . . .
C6 C 0.3546(12) 0.9447(11) 0.8300(5) 0.0320(15) Uani 1 1 d . . . . .
H6 H 0.428330 0.926887 0.882634 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4502(11) 0.9420(10) 0.7271(5) 0.0277(14) Uani 1 1 d . . . . .
H7 H 0.589730 0.921542 0.710738 0.033 Uiso 1 1 calc R U . . .
C8 C 0.0465(12) 0.9895(11) 0.9586(6) 0.0340(15) Uani 1 1 d . . . . .
N4 N -0.0004(10) 0.4974(10) 0.9543(5) 0.0360(14) Uani 1 1 d . . . . .
C9 C 0.1899(13) 0.4577(11) 0.8932(6) 0.0375(17) Uani 1 1 d . . . . .
C10 C 0.2036(14) 0.4768(11) 0.7859(6) 0.0385(17) Uani 1 1 d . . . . .
H10 H 0.090619 0.509976 0.757669 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3872(13) 0.4460(11) 0.7215(6) 0.0396(18) Uani 1 1 d . . . . .
H11 H 0.399008 0.460948 0.648643 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5521(14) 0.3940(12) 0.7621(7) 0.0424(19) Uani 1 1 d . . . . .
H12 H 0.676269 0.374130 0.717658 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5328(13) 0.3712(12) 0.8697(7) 0.0405(18) Uani 1 1 d . . . . .
H13 H 0.644947 0.334787 0.898137 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3533(13) 0.4007(12) 0.9353(6) 0.0395(18) Uani 1 1 d . . . . .
H14 H 0.341359 0.382421 1.008291 0.047 Uiso 1 1 calc R U . . .


_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
Pt1 C1 1.970(7) . ?
Pt1 C1 1.970(7) 2_566 ?
Pt1 C2 1.980(7) 1_455 ?
Pt1 C2 1.980(7) 2_666 ?
Fe1 N1 1.926(6) . ?
Fe1 N1 1.926(6) 2_676 ?
Fe1 N2 1.926(6) 2_676 ?
Fe1 N2 1.926(6) . ?
Fe1 N3 2.008(5) 2_676 ?
Fe1 N3 2.008(5) . ?
N1 C1 1.170(10) . ?
N2 C2 1.154(10) . ?
N3 C3 1.335(10) . ?
N3 C7 1.356(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(11) . ?
C5 C6 1.387(12) . ?
C5 C8 1.439(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(9) . ?
C7 H7 0.9500 . ?
C8 C8 1.186(16) 2_577 ?
N4 N4 1.239(13) 2_567 ?
N4 C9 1.434(11) . ?
C9 C10 1.404(11) . ?
C9 C14 1.395(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(12) . ?
C14 H14 0.9500 . ?

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 Pt1 C1 180.0 . 2_566 ?
C1 Pt1 C2 88.4(3) . 1_455 ?
C1 Pt1 C2 91.6(3) . 2_666 ?
C1 Pt1 C2 88.4(3) 2_566 2_666 ?
C1 Pt1 C2 91.6(3) 2_566 1_455 ?
C2 Pt1 C2 180.0 2_666 1_455 ?
N1 Fe1 N1 180.0 . 2_676 ?
N1 Fe1 N3 88.0(2) 2_676 2_676 ?
N1 Fe1 N3 92.0(2) . 2_676 ?
N1 Fe1 N3 88.0(2) . . ?
N1 Fe1 N3 92.0(2) 2_676 . ?
N2 Fe1 N1 91.8(3) . 2_676 ?
N2 Fe1 N1 88.2(3) 2_676 2_676 ?
N2 Fe1 N1 88.2(3) . . ?
N2 Fe1 N1 91.8(3) 2_676 . ?
N2 Fe1 N2 180.0(2) . 2_676 ?
N2 Fe1 N3 92.4(2) 2_676 2_676 ?
N2 Fe1 N3 87.6(2) 2_676 . ?
N2 Fe1 N3 87.6(2) . 2_676 ?
N2 Fe1 N3 92.4(2) . . ?
N3 Fe1 N3 180.0 2_676 . ?
C1 N1 Fe1 170.1(5) . . ?
C2 N2 Fe1 165.2(5) . . ?
C3 N3 Fe1 120.9(5) . . ?
C3 N3 C7 118.1(6) . . ?
C7 N3 Fe1 120.8(4) . . ?
N1 C1 Pt1 177.4(6) . . ?
N2 C2 Pt1 173.4(5) . 1_655 ?
N3 C3 H3 118.5 . . ?
N3 C3 C4 123.0(7) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(7) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C8 119.9(7) . . ?
C6 C5 C4 118.3(6) . . ?
C6 C5 C8 121.8(7) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(7) . . ?
C7 C6 H6 120.3 . . ?
N3 C7 C6 122.2(7) . . ?
N3 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C8 C8 C5 175.9(12) 2_577 . ?
N4 N4 C9 113.8(9) 2_567 . ?
C10 C9 N4 115.8(8) . . ?
C14 C9 N4 123.6(7) . . ?
C14 C9 C10 120.6(8) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(8) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(8) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(8) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(9) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 H14 120.3 . . ?
C13 C14 C9 119.4(8) . . ?
C13 C14 H14 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N3 C3 C4 -170.9(6) . . . . ?
Fe1 N3 C7 C6 171.0(5) . . . . ?
N3 C3 C4 C5 -0.5(12) . . . . ?
C3 N3 C7 C6 -4.2(10) . . . . ?
C3 C4 C5 C6 -3.5(11) . . . . ?
C3 C4 C5 C8 176.0(7) . . . . ?
C4 C5 C6 C7 3.6(11) . . . . ?
C5 C6 C7 N3 0.3(11) . . . . ?
C7 N3 C3 C4 4.3(10) . . . . ?
C8 C5 C6 C7 -176.0(7) . . . . ?
N4 N4 C9 C10 -171.2(8) 2_567 . . . ?
N4 N4 C9 C14 9.8(13) 2_567 . . . ?
N4 C9 C10 C11 178.0(7) . . . . ?
N4 C9 C14 C13 -178.0(8) . . . . ?
C9 C10 C11 C12 1.3(12) . . . . ?
C10 C9 C14 C13 2.9(12) . . . . ?
C10 C11 C12 C13 0.4(12) . . . . ?
C11 C12 C13 C14 -0.4(13) . . . . ?
C12 C13 C14 C9 -1.2(13) . . . . ?
C14 C9 C10 C11 -2.9(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT971_1@100K              
;
PROBLEM: Check Calcd Resid. Dens.  1.09A   From Pt1             2.94 eA-3  
RESPONSE: The crystal has been measured using Cu X-ray source, 
because the all crystals have poor quility.
;
