# 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_shi_4448_ilgu
_database_code_depnum_ccdc_archive 'CCDC 2083162'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2021-05-12 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2020-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C16 H12 Fe2 N20 Pt2)'
_chemical_formula_sum            'C8 H6 Fe N10 Pt'
_chemical_formula_weight         493.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         Fe1Pt1C8N10H6
_chemical_oxdiff_usercomment     LK698
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      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   13.8736(9)
_cell_length_b                   7.1949(4)
_cell_length_c                   12.8934(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1287.01(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    810
_cell_measurement_temperature    169.9(2)
_cell_measurement_theta_max      27.2570
_cell_measurement_theta_min      2.9080
_shelx_estimated_absorpt_T_max   0.447
_shelx_estimated_absorpt_T_min   0.198
_exptl_absorpt_coefficient_mu    11.991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense pink'
_exptl_crystal_density_diffrn    2.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1729
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.050
_diffrn_reflns_theta_min         2.156
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  -8.00   1.00   15.00    --  -15.91   0.00  60.00   75
  2  ω      0.00  44.00   1.00   15.00    --  -15.91   0.00  60.00   44
  3  ω    -25.00   3.00   1.00   15.00    --  -15.91 -99.00   0.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0322685000
_diffrn_orient_matrix_UB_12      -0.0016270000
_diffrn_orient_matrix_UB_13      0.0426786000
_diffrn_orient_matrix_UB_21      0.0050244000
_diffrn_orient_matrix_UB_22      0.0975638000
_diffrn_orient_matrix_UB_23      0.0056253000
_diffrn_orient_matrix_UB_31      -0.0392994000
_diffrn_orient_matrix_UB_32      0.0139516000
_diffrn_orient_matrix_UB_33      -0.0343143000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                750
_reflns_number_total             840
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.573
_refine_diff_density_min         -2.669
_refine_diff_density_rms         0.334
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         840
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.114
_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)+(0.0461P)²+3.1912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: H1A(0.25) H1B(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 N3(H1A), N4(H1B), C2(H2), C3(H3)
;
_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 0.500000 0.250000 0.69712(5) 0.0114(2) Uani 1 4 d S T P . .
Fe1 Fe 0.750000 0.750000 0.750000 0.0103(5) Uani 1 4 d S T P . .
N2 N 0.7962(6) 0.750000 0.6052(7) 0.0113(18) Uani 1 2 d S T P . .
N1 N 0.6567(4) 0.5600(9) 0.7151(5) 0.0109(13) Uani 1 1 d . . . . .
N3 N 0.8884(6) 0.750000 0.5781(8) 0.021(2) Uani 1 2 d S T P . .
H1A H 0.935938 0.750000 0.620892 0.025 Uiso 0.5 2 calc RS T P . .
C1 C 0.6003(5) 0.4477(10) 0.7027(6) 0.0115(14) Uani 1 1 d . . . . .
N4 N 0.8966(7) 0.750000 0.4769(8) 0.022(2) Uani 1 2 d S T P . .
H1B H 0.950067 0.750000 0.443029 0.026 Uiso 0.5 2 calc RS T P . .
C2 C 0.7455(9) 0.750000 0.5151(9) 0.025(3) Uani 1 2 d S T P . .
H2 H 0.678593 0.750000 0.509996 0.029 Uiso 1 2 calc RS T P . .
C3 C 0.8071(9) 0.750000 0.4339(10) 0.025(3) Uani 1 2 d S T P . .
H3 H 0.791605 0.750000 0.363701 0.030 Uiso 1 2 calc RS T 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
Pt1 C1 1.991(7) 2_655 ?
Pt1 C1 1.991(7) 11_565 ?
Pt1 C1 1.991(7) 12_655 ?
Pt1 C1 1.991(7) . ?
Fe1 N2 1.974(9) . ?
Fe1 N2 1.974(9) 13_666 ?
Fe1 N1 1.936(6) 7_646 ?
Fe1 N1 1.936(6) 13_666 ?
Fe1 N1 1.936(6) . ?
Fe1 N1 1.936(6) 11_575 ?
N2 N3 1.326(12) . ?
N2 C2 1.358(14) . ?
N1 C1 1.136(10) . ?
N3 H1A 0.8600 . ?
N3 N4 1.311(13) . ?
N4 H1B 0.8600 . ?
N4 C3 1.360(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.351(16) . ?
C3 H3 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 Pt1 C1 91.2(4) 2_655 12_655 ?
C1 Pt1 C1 88.7(4) 12_655 . ?
C1 Pt1 C1 175.8(4) 2_655 . ?
C1 Pt1 C1 88.7(4) 2_655 11_565 ?
C1 Pt1 C1 91.2(4) 11_565 . ?
C1 Pt1 C1 175.8(4) 12_655 11_565 ?
N2 Fe1 N2 180.0 13_666 . ?
N1 Fe1 N2 90.2(2) 11_575 13_666 ?
N1 Fe1 N2 89.8(2) 11_575 . ?
N1 Fe1 N2 90.2(2) 13_666 . ?
N1 Fe1 N2 89.8(2) 7_646 13_666 ?
N1 Fe1 N2 90.2(2) 7_646 . ?
N1 Fe1 N2 89.8(2) . . ?
N1 Fe1 N2 89.8(2) 13_666 13_666 ?
N1 Fe1 N2 90.2(2) . 13_666 ?
N1 Fe1 N1 90.2(3) 13_666 11_575 ?
N1 Fe1 N1 180.0 . 13_666 ?
N1 Fe1 N1 180.0(3) 11_575 7_646 ?
N1 Fe1 N1 90.2(3) . 7_646 ?
N1 Fe1 N1 89.8(3) 13_666 7_646 ?
N1 Fe1 N1 89.8(3) . 11_575 ?
N3 N2 Fe1 124.2(7) . . ?
N3 N2 C2 106.0(9) . . ?
C2 N2 Fe1 129.9(7) . . ?
C1 N1 Fe1 174.6(6) . . ?
N2 N3 H1A 124.9 . . ?
N4 N3 N2 110.3(9) . . ?
N4 N3 H1A 124.9 . . ?
N1 C1 Pt1 174.0(7) . . ?
N3 N4 H1B 125.5 . . ?
N3 N4 C3 109.0(10) . . ?
C3 N4 H1B 125.5 . . ?
N2 C2 H2 125.2 . . ?
C3 C2 N2 109.5(10) . . ?
C3 C2 H2 125.2 . . ?
N4 C3 H3 127.4 . . ?
C2 C3 N4 105.2(11) . . ?
C2 C3 H3 127.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H1A N3 0.86 2.50 3.097(18) 127.4 2_765 yes
N4 H1B N4 0.86 2.17 2.868(19) 137.9 2_765 yes


_olex2_date_sample_data_collection 2019-10-10
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.555
_oxdiff_exptl_absorpt_empirical_full_min 0.785
####################################################################### 
# 
# 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_shi_4447_ilgu
_database_code_depnum_ccdc_archive 'CCDC 2083163'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2021-05-12 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2020-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C16 H12 Fe2 N20 Pt2)'
_chemical_formula_sum            'C8 H6 Fe N10 Pt'
_chemical_formula_weight         493.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         Fe1Pt1C8N10H6
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'
Fe Fe 0.3463 0.8444 '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      orthorhombic
_space_group_IT_number           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.3717(6)
_cell_length_b                   7.4268(3)
_cell_length_c                   13.1817(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1406.96(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    902
_cell_measurement_temperature    255.00(10)
_cell_measurement_theta_max      27.8490
_cell_measurement_theta_min      2.8270
_shelx_estimated_absorpt_T_max   0.474
_shelx_estimated_absorpt_T_min   0.218
_exptl_absorpt_coefficient_mu    10.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_diffrn    2.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2112
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.245
_diffrn_reflns_theta_min         2.096
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      255.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -62.00   1.00   15.00    --  -15.76-178.00 -90.00   26
  2  ω    -67.00  54.00   1.00   15.00    --  -15.76   0.00 120.00  121
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0314918000
_diffrn_orient_matrix_UB_12      -0.0019655000
_diffrn_orient_matrix_UB_13      0.0414723000
_diffrn_orient_matrix_UB_21      0.0038839000
_diffrn_orient_matrix_UB_22      0.0947187000
_diffrn_orient_matrix_UB_23      0.0050368000
_diffrn_orient_matrix_UB_31      -0.0378136000
_diffrn_orient_matrix_UB_32      0.0115376000
_diffrn_orient_matrix_UB_33      -0.0339572000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                832
_reflns_number_total             940
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.618
_refine_diff_density_min         -2.035
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         940
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.062
_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)+(0.0383P)²+8.8549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: H1A(0.25) H1B(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 N3(H1A), N4(H1B), C3(H3), C2(H2)
;
_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 0.500000 0.250000 0.19521(4) 0.01685(17) Uani 1 4 d S T P . .
Fe1 Fe 0.750000 0.750000 0.250000 0.0174(4) Uani 1 4 d S T P . .
N2 N 0.6949(5) 0.750000 0.4056(6) 0.0258(17) Uani 1 2 d S T P . .
N1 N 0.6520(4) 0.5474(7) 0.2073(4) 0.0267(13) Uani 1 1 d . . . . .
N3 N 0.6073(5) 0.750000 0.4338(7) 0.033(2) Uani 1 2 d S T P . .
H1A H 0.560844 0.750000 0.392694 0.040 Uiso 0.5 2 calc RS T P A 2
C1 C 0.5972(4) 0.4396(8) 0.1991(5) 0.0187(12) Uani 1 1 d . . . . .
N4 N 0.5999(7) 0.750000 0.5324(7) 0.044(2) Uani 1 2 d S T P . .
H1B H 0.548964 0.750000 0.566585 0.052 Uiso 0.5 2 calc RS T P B 1
C3 C 0.6864(8) 0.750000 0.5706(9) 0.043(3) Uani 1 2 d S T P . .
H3 H 0.702975 0.750000 0.638834 0.051 Uiso 1 2 calc RS T P . .
C2 C 0.7439(7) 0.750000 0.4912(8) 0.040(3) Uani 1 2 d S T P . .
H2 H 0.808508 0.750000 0.495139 0.048 Uiso 1 2 calc RS T 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
Pt1 C1 1.984(6) . ?
Pt1 C1 1.984(6) 12_655 ?
Pt1 C1 1.984(6) 2_655 ?
Pt1 C1 1.984(6) 11_565 ?
Fe1 N2 2.199(8) 13_665 ?
Fe1 N2 2.199(8) . ?
Fe1 N1 2.136(5) 7_645 ?
Fe1 N1 2.136(5) 13_665 ?
Fe1 N1 2.136(5) . ?
Fe1 N1 2.136(5) 11_575 ?
N2 N3 1.313(10) . ?
N2 C2 1.330(12) . ?
N1 C1 1.129(8) . ?
N3 H1A 0.8600 . ?
N3 N4 1.303(11) . ?
N4 H1B 0.8600 . ?
N4 C3 1.342(14) . ?
C3 H3 0.9300 . ?
C3 C2 1.333(15) . ?
C2 H2 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 Pt1 C1 177.0(4) . 2_655 ?
C1 Pt1 C1 89.5(3) 2_655 11_565 ?
C1 Pt1 C1 90.4(3) . 11_565 ?
C1 Pt1 C1 89.5(3) . 12_655 ?
C1 Pt1 C1 177.0(4) 12_655 11_565 ?
C1 Pt1 C1 90.4(3) 2_655 12_655 ?
N2 Fe1 N2 180.0 . 13_665 ?
N1 Fe1 N2 90.5(2) 11_575 . ?
N1 Fe1 N2 89.5(2) 11_575 13_665 ?
N1 Fe1 N2 90.5(2) 13_665 13_665 ?
N1 Fe1 N2 89.5(2) 7_645 . ?
N1 Fe1 N2 90.5(2) 7_645 13_665 ?
N1 Fe1 N2 89.5(2) . 13_665 ?
N1 Fe1 N2 89.5(2) 13_665 . ?
N1 Fe1 N2 90.5(2) . . ?
N1 Fe1 N1 90.4(3) 13_665 11_575 ?
N1 Fe1 N1 180.0 . 13_665 ?
N1 Fe1 N1 180.0(3) 11_575 7_645 ?
N1 Fe1 N1 90.4(3) . 7_645 ?
N1 Fe1 N1 89.6(3) 13_665 7_645 ?
N1 Fe1 N1 89.6(3) . 11_575 ?
N3 N2 Fe1 127.6(6) . . ?
N3 N2 C2 105.5(8) . . ?
C2 N2 Fe1 126.9(6) . . ?
C1 N1 Fe1 170.0(6) . . ?
N2 N3 H1A 124.4 . . ?
N4 N3 N2 111.1(9) . . ?
N4 N3 H1A 124.4 . . ?
N1 C1 Pt1 176.0(6) . . ?
N3 N4 H1B 126.3 . . ?
N3 N4 C3 107.4(9) . . ?
C3 N4 H1B 126.3 . . ?
N4 C3 H3 126.9 . . ?
C2 C3 N4 106.2(10) . . ?
C2 C3 H3 126.9 . . ?
N2 C2 C3 109.8(9) . . ?
N2 C2 H2 125.1 . . ?
C3 C2 H2 125.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H1A N3 0.86 2.48 3.084(15) 128.2 2_665 yes
N4 H1B N4 0.86 2.19 2.872(19) 136.5 2_665 yes


_olex2_date_sample_data_collection 2019-10-10
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.426
_oxdiff_exptl_absorpt_empirical_full_min 0.773
