# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_4441_ilgu
_database_code_depnum_ccdc_archive 'CCDC 1987603'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_audit_creation_date             2019-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 Fe N8 Pd'
_chemical_formula_sum            'C20 H12 Fe N8 Pd'
_chemical_formula_weight         526.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         C8N2H8Pd1Fe1
_chemical_oxdiff_usercomment     HV236
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'
Pd Pd -0.9988 1.0072 '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                   7.0962(7)
_cell_length_b                   7.1676(7)
_cell_length_c                   10.1546(16)
_cell_angle_alpha                71.083(11)
_cell_angle_beta                 74.381(11)
_cell_angle_gamma                89.881(8)
_cell_volume                     468.49(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    206
_cell_measurement_temperature    200.05(10)
_cell_measurement_theta_max      26.3910
_cell_measurement_theta_min      4.1720
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3684
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.482
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.05(10)
_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 0.826
_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 -33.00   1.00   20.00    --  -15.60 -77.00  60.00   50
;
_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      0.0031594000
_diffrn_orient_matrix_UB_12      0.0230723000
_diffrn_orient_matrix_UB_13      -0.0737011000
_diffrn_orient_matrix_UB_21      0.0837269000
_diffrn_orient_matrix_UB_22      -0.0528648000
_diffrn_orient_matrix_UB_23      -0.0111156000
_diffrn_orient_matrix_UB_31      -0.0614369000
_diffrn_orient_matrix_UB_32      -0.0874044000
_diffrn_orient_matrix_UB_33      0.0177909000
_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                1769
_reflns_number_total             2138
_reflns_odcompleteness_completeness 22.33
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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         3.699
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.022
_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)+(0.0755P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1362
_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), C8(H8), C10(H10), C6(H6), C5(H5), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pd1 Pd 0.500000 1.000000 1.000000 0.0131(2) Uani 1 2 d S T P . .
Fe1 Fe 0.000000 0.500000 1.000000 0.0113(2) Uani 1 2 d S T P . .
N2 N 0.1940(6) 0.3132(6) 0.9749(5) 0.0151(9) Uani 1 1 d . . . . .
C1 C 0.3191(7) 0.8097(7) 0.9757(6) 0.0150(11) Uani 1 1 d . . . . .
N3 N 0.0206(6) 0.5957(6) 0.7894(5) 0.0187(10) Uani 1 1 d . . . . .
N1 N 0.2047(6) 0.6982(6) 0.9736(5) 0.0153(9) Uani 1 1 d . . . . .
C3 C 0.2202(8) 0.6743(9) 0.5572(7) 0.0270(13) Uani 1 1 d . . . . .
H3 H 0.344144 0.678222 0.494819 0.032 Uiso 1 1 calc R . . . .
N4 N 0.2043(6) 0.6131(7) 0.6946(6) 0.0234(11) Uani 1 1 d . . . . .
C9 C -0.1180(8) 0.7211(8) 0.5898(6) 0.0205(12) Uani 1 1 d . . . . .
C8 C -0.2804(9) 0.7813(9) 0.5367(7) 0.0281(14) Uani 1 1 d . . . . .
H8 H -0.405207 0.769130 0.600222 0.034 Uiso 1 1 calc R . . . .
C10 C -0.1317(8) 0.6444(8) 0.7386(7) 0.0216(12) Uani 1 1 d . . . . .
H10 H -0.255169 0.626997 0.804980 0.026 Uiso 1 1 calc R . . . .
C6 C -0.0647(10) 0.8716(9) 0.2919(7) 0.0330(15) Uani 1 1 d . . . . .
H6 H -0.048464 0.921490 0.192405 0.040 Uiso 1 1 calc R . . . .
C4 C 0.0662(8) 0.7361(9) 0.4926(7) 0.0249(13) Uani 1 1 d . . . . .
C5 C 0.0920(9) 0.8114(9) 0.3429(7) 0.0304(14) Uani 1 1 d . . . . .
H5 H 0.215578 0.820379 0.278459 0.036 Uiso 1 1 calc R . . . .
C7 C -0.2508(10) 0.8582(10) 0.3896(8) 0.0355(16) Uani 1 1 d . . . . .
H7 H -0.356275 0.902545 0.353689 0.043 Uiso 1 1 calc R . . . .
C2 C 0.3103(8) 0.2021(8) 0.9772(6) 0.0156(11) 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
Pd1 C1 1.991(5) 2_677 ?
Pd1 C1 1.991(5) . ?
Pd1 C2 1.977(5) 2_667 ?
Pd1 C2 1.977(5) 1_565 ?
Fe1 N2 1.944(5) 2_567 ?
Fe1 N2 1.944(5) . ?
Fe1 N3 1.987(5) 2_567 ?
Fe1 N3 1.987(5) . ?
Fe1 N1 1.937(4) . ?
Fe1 N1 1.937(4) 2_567 ?
N2 C2 1.145(7) . ?
C1 N1 1.150(7) . ?
N3 N4 1.374(6) . ?
N3 C10 1.318(7) . ?
C3 N4 1.292(8) . ?
C3 C4 1.420(8) . ?
C9 C8 1.410(8) . ?
C9 C10 1.406(8) . ?
C9 C4 1.390(8) . ?
C8 C7 1.370(9) . ?
C6 C5 1.362(9) . ?
C6 C7 1.404(9) . ?
C4 C5 1.398(9) . ?

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 Pd1 C1 180.0 2_677 . ?
C2 Pd1 C1 89.5(2) 2_667 . ?
C2 Pd1 C1 90.5(2) 2_667 2_677 ?
C2 Pd1 C1 89.5(2) 1_565 2_677 ?
C2 Pd1 C1 90.5(2) 1_565 . ?
C2 Pd1 C2 180.0 2_667 1_565 ?
N2 Fe1 N2 180.0 2_567 . ?
N2 Fe1 N3 91.49(19) . . ?
N2 Fe1 N3 88.50(19) 2_567 . ?
N2 Fe1 N3 88.51(19) . 2_567 ?
N2 Fe1 N3 91.50(19) 2_567 2_567 ?
N3 Fe1 N3 180.0 2_567 . ?
N1 Fe1 N2 89.47(18) . 2_567 ?
N1 Fe1 N2 89.47(18) 2_567 . ?
N1 Fe1 N2 90.53(18) . . ?
N1 Fe1 N2 90.53(18) 2_567 2_567 ?
N1 Fe1 N3 88.08(18) 2_567 . ?
N1 Fe1 N3 91.92(18) . . ?
N1 Fe1 N3 91.92(18) 2_567 2_567 ?
N1 Fe1 N3 88.08(18) . 2_567 ?
N1 Fe1 N1 180.0 . 2_567 ?
C2 N2 Fe1 171.1(5) . . ?
N1 C1 Pd1 174.1(5) . . ?
N4 N3 Fe1 117.2(3) . . ?
C10 N3 Fe1 123.0(4) . . ?
C10 N3 N4 119.8(5) . . ?
C1 N1 Fe1 171.8(5) . . ?
N4 C3 C4 126.2(6) . . ?
C3 N4 N3 118.0(5) . . ?
C10 C9 C8 123.3(6) . . ?
C4 C9 C8 119.5(6) . . ?
C4 C9 C10 117.2(5) . . ?
C7 C8 C9 118.8(6) . . ?
N3 C10 C9 123.7(5) . . ?
C5 C6 C7 120.0(6) . . ?
C9 C4 C3 115.1(6) . . ?
C9 C4 C5 120.7(5) . . ?
C5 C4 C3 124.3(6) . . ?
C6 C5 C4 119.6(6) . . ?
C8 C7 C6 121.4(6) . . ?
N2 C2 Pd1 174.9(5) . 1_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.000
_oxdiff_exptl_absorpt_empirical_full_min 1.000
####################################################################### 
# 
# 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_4439_ilgu
_database_code_depnum_ccdc_archive 'CCDC 1987604'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_audit_creation_date             2019-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_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          ?
_chemical_oxdiff_formula         C8N2H8Pt1Fe1
_chemical_oxdiff_usercomment     HV238
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      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                   7.2754(8)
_cell_length_b                   7.4315(9)
_cell_length_c                   10.3903(14)
_cell_angle_alpha                72.230(11)
_cell_angle_beta                 70.501(11)
_cell_angle_gamma                89.988(10)
_cell_volume                     501.04(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1713
_cell_measurement_temperature    260(1)
_cell_measurement_theta_max      26.2960
_cell_measurement_theta_min      2.1870
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.512
_exptl_absorpt_coefficient_mu    7.721
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.206
_diffrn_reflns_theta_min         2.198
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      260(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  23.00   1.00   20.00    --  -15.44 -99.00  90.00   47
  2  ω    -77.00 -38.00   1.00   20.00    --  -15.44 178.00  30.00   39
  3  ω     11.00  56.00   1.00   20.00    --   17.94 -99.00-120.00   45
  4  ω     32.00  57.00   1.00   20.00    --   17.94 -99.00 -30.00   25
  5  ω     61.00  91.00   1.00   20.00    --   17.94-178.00 120.00   30
  6  ω    -50.00  81.00   1.00   20.00    --   17.94   0.00 -60.00  131
  7  ω     22.00  87.00   1.00   20.00    --   17.94  38.00 -30.00   65
;
_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      -0.0266876000
_diffrn_orient_matrix_UB_12      -0.0280840000
_diffrn_orient_matrix_UB_13      0.0760887000
_diffrn_orient_matrix_UB_21      -0.0852680000
_diffrn_orient_matrix_UB_22      0.0476751000
_diffrn_orient_matrix_UB_23      0.0046075000
_diffrn_orient_matrix_UB_31      -0.0534101000
_diffrn_orient_matrix_UB_32      -0.0843466000
_diffrn_orient_matrix_UB_33      0.0069013000
_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                2262
_reflns_number_total             2300
_reflns_odcompleteness_completeness 99.95
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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         4.919
_refine_diff_density_min         -1.797
_refine_diff_density_rms         0.280
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.048
_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)+(0.0406P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1071
_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:
 C10(H10), C8(H8), C5(H5), C7(H7), C3(H3), 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
Pt1 Pt 0.500000 0.000000 1.000000 0.02067(15) Uani 1 2 d S T P . .
Fe1 Fe 1.000000 0.500000 1.000000 0.0207(4) Uani 1 2 d S T P . .
C9 C 0.8657(13) 0.7213(12) 0.5934(10) 0.033(2) Uani 1 1 d . . . . .
N2 N 0.2098(10) 0.3032(10) 0.9586(9) 0.0320(18) Uani 1 1 d . . . . .
C1 C 0.6658(12) 0.1810(11) 1.0334(10) 0.0248(18) Uani 1 1 d . . . . .
C10 C 0.8573(13) 0.6428(12) 0.7372(10) 0.032(2) Uani 1 1 d . . . . .
H10 H 0.735467 0.623356 0.810075 0.038 Uiso 1 1 calc R . . . .
C4 C 1.0481(13) 0.7390(13) 0.4873(10) 0.034(2) Uani 1 1 d . . . . .
C8 C 0.7050(15) 0.7825(14) 0.5493(13) 0.044(3) Uani 1 1 d . . . . .
H8 H 0.580236 0.766827 0.618119 0.053 Uiso 1 1 calc R . . . .
N4 N 1.1894(11) 0.6100(11) 0.6714(9) 0.0383(19) Uani 1 1 d . . . . .
N1 N 0.7668(10) 0.2867(9) 1.0477(8) 0.0285(16) Uani 1 1 d . . . . .
N3 N 1.0080(11) 0.5960(10) 0.7745(8) 0.0311(17) Uani 1 1 d . . . . .
C5 C 1.0729(17) 0.8183(15) 0.3415(12) 0.052(3) Uani 1 1 d . . . . .
H5 H 1.195665 0.829373 0.271343 0.062 Uiso 1 1 calc R . . . .
C7 C 0.7329(18) 0.8648(16) 0.4054(14) 0.056(3) Uani 1 1 d . . . . .
H7 H 0.628494 0.910556 0.377404 0.067 Uiso 1 1 calc R . . . .
C3 C 1.2022(15) 0.6763(15) 0.5377(12) 0.043(2) Uani 1 1 d . . . . .
H3 H 1.324629 0.683310 0.468270 0.052 Uiso 1 1 calc R . . . .
C2 C 0.3176(12) 0.1967(11) 0.9675(10) 0.0255(18) Uani 1 1 d . . . . .
C6 C 0.9166(17) 0.8795(14) 0.3021(12) 0.050(3) Uani 1 1 d . . . . .
H6 H 0.933656 0.931760 0.204773 0.060 Uiso 1 1 calc R . . . .


_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 1.988(8) . ?
Pt1 C1 1.988(8) 2_657 ?
Pt1 C2 2.002(8) . ?
Pt1 C2 2.002(8) 2_657 ?
Fe1 N2 2.144(7) 1_655 ?
Fe1 N2 2.144(7) 2_667 ?
Fe1 N1 2.144(6) . ?
Fe1 N1 2.144(6) 2_767 ?
Fe1 N3 2.212(8) 2_767 ?
Fe1 N3 2.212(8) . ?
C9 C10 1.408(12) . ?
C9 C4 1.389(13) . ?
C9 C8 1.419(12) . ?
N2 C2 1.120(10) . ?
C1 N1 1.151(10) . ?
C10 N3 1.294(11) . ?
C4 C5 1.395(14) . ?
C4 C3 1.411(14) . ?
C8 C7 1.375(15) . ?
N4 N3 1.374(10) . ?
N4 C3 1.295(13) . ?
C5 C6 1.366(15) . ?
C7 C6 1.386(16) . ?

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_657 ?
C1 Pt1 C2 90.4(3) . . ?
C1 Pt1 C2 89.6(3) 2_657 . ?
C1 Pt1 C2 89.6(3) . 2_657 ?
C1 Pt1 C2 90.4(3) 2_657 2_657 ?
C2 Pt1 C2 180.0 . 2_657 ?
N2 Fe1 N2 180.0 2_667 1_655 ?
N2 Fe1 N3 92.4(3) 1_655 . ?
N2 Fe1 N3 87.6(3) 1_655 2_767 ?
N2 Fe1 N3 87.6(3) 2_667 . ?
N2 Fe1 N3 92.4(3) 2_667 2_767 ?
N1 Fe1 N2 90.0(3) . 1_655 ?
N1 Fe1 N2 90.0(3) 2_767 1_655 ?
N1 Fe1 N2 90.0(3) . 2_667 ?
N1 Fe1 N2 90.0(3) 2_767 2_667 ?
N1 Fe1 N1 180.0 2_767 . ?
N1 Fe1 N3 87.8(3) 2_767 2_767 ?
N1 Fe1 N3 87.8(3) . . ?
N1 Fe1 N3 92.2(3) . 2_767 ?
N1 Fe1 N3 92.2(3) 2_767 . ?
N3 Fe1 N3 180.0 2_767 . ?
C10 C9 C8 125.6(9) . . ?
C4 C9 C10 116.3(8) . . ?
C4 C9 C8 118.1(9) . . ?
C2 N2 Fe1 164.3(8) . 1_455 ?
N1 C1 Pt1 177.5(8) . . ?
N3 C10 C9 124.2(9) . . ?
C9 C4 C5 120.8(9) . . ?
C9 C4 C3 115.5(9) . . ?
C5 C4 C3 123.7(10) . . ?
C7 C8 C9 120.3(11) . . ?
C3 N4 N3 117.1(8) . . ?
C1 N1 Fe1 161.1(7) . . ?
C10 N3 Fe1 124.2(7) . . ?
C10 N3 N4 120.4(8) . . ?
N4 N3 Fe1 115.3(5) . . ?
C6 C5 C4 119.9(11) . . ?
C8 C7 C6 120.0(10) . . ?
N4 C3 C4 126.2(10) . . ?
N2 C2 Pt1 175.6(9) . . ?
C5 C6 C7 120.7(10) . . ?

_olex2_date_sample_data_collection 2019-10-08
_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 1.224
_oxdiff_exptl_absorpt_empirical_full_min 0.861
####################################################################### 
# 
# 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_new
_database_code_depnum_ccdc_archive 'CCDC 1987606'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_audit_creation_date             2019-11-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 Fe N8 Pd'
_chemical_formula_sum            'C20 H12 Fe N8 Pd'
_chemical_formula_weight         526.63
_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'
Pd Pd -0.9988 1.0072 '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                   7.2433(4)
_cell_length_b                   7.4455(4)
_cell_length_c                   10.4263(9)
_cell_angle_alpha                71.858(6)
_cell_angle_beta                 69.586(6)
_cell_angle_gamma                89.943(5)
_cell_volume                     497.11(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4651
_cell_measurement_temperature    260
_cell_measurement_theta_max      29.3750
_cell_measurement_theta_min      2.1980
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93617
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7465
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.438
_diffrn_reflns_theta_min         2.209
_diffrn_ambient_temperature      260
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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                2285
_reflns_number_total             2416
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.218
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.141
_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)+(0.0573P)²+1.0695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1134
_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), C10(H10), C8(H8), C7(H7), C6(H6), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pd1 Pd 0.000000 0.500000 0.000000 0.01664(14) Uani 1 2 d S T P . .
Fe1 Fe -0.500000 0.000000 0.000000 0.01800(18) Uani 1 2 d S T P . .
N1 N -0.2621(5) 0.2169(5) -0.0515(4) 0.0300(8) Uani 1 1 d . . . . .
N2 N 0.2888(5) 0.1952(5) 0.0436(4) 0.0282(7) Uani 1 1 d . . . . .
N3 N -0.4893(5) 0.0973(5) -0.2257(4) 0.0286(7) Uani 1 1 d . . . . .
N4 N -0.3065(6) 0.1080(6) -0.3305(4) 0.0371(9) Uani 1 1 d . . . . .
C1 C -0.1619(6) 0.3208(5) -0.0379(4) 0.0225(7) Uani 1 1 d . . . . .
C2 C 0.1798(6) 0.3031(6) 0.0345(4) 0.0238(8) Uani 1 1 d . . . . .
C9 C -0.6321(7) 0.2228(7) -0.4067(5) 0.0314(9) Uani 1 1 d . . . . .
C3 C -0.2901(7) 0.1720(8) -0.4652(5) 0.0405(11) Uani 1 1 d . . . . .
H3 H -0.166482 0.175825 -0.535054 0.049 Uiso 1 1 calc R . . . .
C10 C -0.6417(7) 0.1467(7) -0.2615(5) 0.0318(9) Uani 1 1 d . . . . .
H10 H -0.764280 0.131183 -0.187411 0.038 Uiso 1 1 calc R . . . .
C4 C -0.4454(7) 0.2368(7) -0.5148(5) 0.0346(10) Uani 1 1 d . . . . .
C8 C -0.7932(8) 0.2847(8) -0.4463(6) 0.0431(12) Uani 1 1 d . . . . .
H8 H -0.918531 0.272040 -0.375835 0.052 Uiso 1 1 calc R . . . .
C7 C -0.7632(9) 0.3646(8) -0.5911(7) 0.0506(14) Uani 1 1 d . . . . .
H7 H -0.868066 0.411138 -0.618274 0.061 Uiso 1 1 calc R . . . .
C6 C -0.5782(10) 0.3768(9) -0.6975(6) 0.0539(15) Uani 1 1 d . . . . .
H6 H -0.562154 0.429407 -0.794748 0.065 Uiso 1 1 calc R . . . .
C5 C -0.4204(8) 0.3135(8) -0.6625(6) 0.0481(13) Uani 1 1 d . . . . .
H5 H -0.297975 0.320650 -0.734648 0.058 Uiso 1 1 calc R . . . .


_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
Pd1 C1 1.991(4) . ?
Pd1 C1 1.991(4) 2_565 ?
Pd1 C2 1.992(4) 2_565 ?
Pd1 C2 1.992(4) . ?
Fe1 N1 2.164(3) 2_455 ?
Fe1 N1 2.164(3) . ?
Fe1 N2 2.140(3) 1_455 ?
Fe1 N2 2.140(3) 2 ?
Fe1 N3 2.209(4) . ?
Fe1 N3 2.209(4) 2_455 ?
N1 C1 1.135(5) . ?
N2 C2 1.132(5) . ?
N3 N4 1.375(5) . ?
N3 C10 1.302(5) . ?
N4 C3 1.296(6) . ?
C9 C10 1.418(6) . ?
C9 C4 1.405(7) . ?
C9 C8 1.400(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.420(7) . ?
C10 H10 0.9300 . ?
C4 C5 1.410(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.376(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.391(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.358(8) . ?
C5 H5 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 Pd1 C1 180.0 . 2_565 ?
C1 Pd1 C2 90.15(15) . . ?
C1 Pd1 C2 90.15(15) 2_565 2_565 ?
C1 Pd1 C2 89.85(15) 2_565 . ?
C1 Pd1 C2 89.85(15) . 2_565 ?
C2 Pd1 C2 180.0 . 2_565 ?
N1 Fe1 N1 180.0 . 2_455 ?
N1 Fe1 N3 91.97(14) . . ?
N1 Fe1 N3 91.97(14) 2_455 2_455 ?
N1 Fe1 N3 88.03(14) 2_455 . ?
N1 Fe1 N3 88.03(14) . 2_455 ?
N2 Fe1 N1 90.15(14) 1_455 2_455 ?
N2 Fe1 N1 89.85(14) 2 2_455 ?
N2 Fe1 N1 90.15(14) 2 . ?
N2 Fe1 N1 89.85(14) 1_455 . ?
N2 Fe1 N2 180.00(19) 2 1_455 ?
N2 Fe1 N3 92.04(14) 2 . ?
N2 Fe1 N3 92.04(14) 1_455 2_455 ?
N2 Fe1 N3 87.96(14) 2 2_455 ?
N2 Fe1 N3 87.96(14) 1_455 . ?
N3 Fe1 N3 180.0 . 2_455 ?
C1 N1 Fe1 160.7(3) . . ?
C2 N2 Fe1 163.8(3) . 1_655 ?
N4 N3 Fe1 115.6(3) . . ?
C10 N3 Fe1 123.8(3) . . ?
C10 N3 N4 120.6(4) . . ?
C3 N4 N3 118.1(4) . . ?
N1 C1 Pd1 176.0(4) . . ?
N2 C2 Pd1 175.0(4) . . ?
C4 C9 C10 115.9(4) . . ?
C8 C9 C10 124.4(4) . . ?
C8 C9 C4 119.7(4) . . ?
N4 C3 H3 117.3 . . ?
N4 C3 C4 125.3(5) . . ?
C4 C3 H3 117.3 . . ?
N3 C10 C9 124.0(4) . . ?
N3 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
C9 C4 C3 116.1(4) . . ?
C9 C4 C5 120.1(5) . . ?
C5 C4 C3 123.9(5) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 C9 119.0(5) . . ?
C7 C8 H8 120.5 . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C6 120.9(5) . . ?
C6 C7 H7 119.6 . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.4(5) . . ?
C5 C6 H6 119.3 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(5) . . ?
C6 C5 H5 120.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4438_ilgu
_database_code_depnum_ccdc_archive 'CCDC 1987605'
loop_
_audit_author_name
_audit_author_address
'Ilya Guralskiy'
;Taras Shevchenko National University of Kyiv
Ukraine
;
_audit_update_record             
;
2020-03-02 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_audit_creation_date             2019-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_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          ?
_chemical_oxdiff_formula         C20N8H12Pt1Fe1
_chemical_oxdiff_usercomment     HV238
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      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                   7.1262(5)
_cell_length_b                   7.1724(5)
_cell_length_c                   10.1727(8)
_cell_angle_alpha                71.020(7)
_cell_angle_beta                 75.175(6)
_cell_angle_gamma                89.950(6)
_cell_volume                     473.38(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1851
_cell_measurement_temperature    200.00(14)
_cell_measurement_theta_max      26.9160
_cell_measurement_theta_min      2.1950
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.495
_exptl_absorpt_coefficient_mu    8.172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3227
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.199
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  22.00   1.00   15.00    --  -15.52 -99.00 150.00   44
  2  ω    -46.00  -4.00   1.00   15.00    --   17.94 -57.00-180.00   42
  3  ω    -48.00   0.00   1.00   15.00    --   17.94 -77.00 -30.00   48
  4  ω     18.00  44.00   1.00   15.00    --   17.94 -77.00 -30.00   26
  5  ω      6.00  57.00   1.00   15.00    --   17.94 -99.00 -30.00   51
  6  ω    -37.00  34.00   1.00   15.00    --   17.94 -57.00-150.00   71
  7  ω     -9.00  85.00   1.00   15.00    --   17.94  77.00  90.00   94
;
_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      -0.0210283000
_diffrn_orient_matrix_UB_12      -0.0378071000
_diffrn_orient_matrix_UB_13      0.0763772000
_diffrn_orient_matrix_UB_21      -0.0867001000
_diffrn_orient_matrix_UB_22      0.0490006000
_diffrn_orient_matrix_UB_23      0.0055362000
_diffrn_orient_matrix_UB_31      -0.0522367000
_diffrn_orient_matrix_UB_32      -0.0848272000
_diffrn_orient_matrix_UB_33      0.0010298000
_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                1647
_reflns_number_total             1662
_reflns_odcompleteness_completeness 99.95
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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         2.545
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.052
_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)+(0.0319P)²+0.5109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0771
_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), C7(H7), C6(H6), C10(H10), C5(H5), C8(H8)
;
_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 0.000000 0.01550(14) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 1.000000 0.000000 0.0143(3) Uani 1 2 d S T P . .
N1 N 0.2954(8) 0.8017(9) 0.0251(6) 0.0181(13) Uani 1 1 d . . . . .
N2 N 0.6920(8) 0.8123(8) -0.0237(6) 0.0163(13) Uani 1 1 d . . . . .
C1 C 0.1831(10) 0.6924(10) 0.0214(7) 0.0147(15) Uani 1 1 d . . . . .
C2 C 0.8043(10) 0.7020(10) -0.0224(7) 0.0151(15) Uani 1 1 d . . . . .
N3 N 0.4802(8) 0.9030(8) 0.2101(6) 0.0188(13) Uani 1 1 d . . . . .
C3 C 0.2838(11) 0.8268(12) 0.4403(9) 0.0280(18) Uani 1 1 d . . . . .
H3 H 0.161492 0.824119 0.501844 0.034 Uiso 1 1 calc R . . . .
N4 N 0.2972(9) 0.8881(9) 0.3035(7) 0.0236(14) Uani 1 1 d . . . . .
C7 C 0.7554(12) 0.6415(13) 0.6130(9) 0.036(2) Uani 1 1 d . . . . .
H7 H 0.860819 0.599313 0.649688 0.043 Uiso 1 1 calc R . . . .
C9 C 0.6207(11) 0.7780(11) 0.4113(8) 0.0215(16) Uani 1 1 d . . . . .
C6 C 0.5687(12) 0.6271(12) 0.7083(9) 0.034(2) Uani 1 1 d . . . . .
H6 H 0.552284 0.575409 0.807505 0.040 Uiso 1 1 calc R . . . .
C10 C 0.6314(10) 0.8557(11) 0.2630(8) 0.0195(16) Uani 1 1 d . . . . .
H10 H 0.753833 0.874965 0.197731 0.023 Uiso 1 1 calc R . . . .
C4 C 0.4374(10) 0.7629(11) 0.5066(8) 0.0207(16) Uani 1 1 d . . . . .
C5 C 0.4134(12) 0.6878(12) 0.6569(9) 0.0312(19) Uani 1 1 d . . . . .
H5 H 0.291470 0.679825 0.720417 0.037 Uiso 1 1 calc R . . . .
C8 C 0.7818(11) 0.7174(12) 0.4664(9) 0.0281(18) Uani 1 1 d . . . . .
H8 H 0.905151 0.728907 0.403731 0.034 Uiso 1 1 calc R . . . .


_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 1.999(7) . ?
Pt1 C1 1.999(7) 2_565 ?
Pt1 C2 2.010(7) 1_455 ?
Pt1 C2 2.010(7) 2_665 ?
Fe1 N1 1.947(6) 2_675 ?
Fe1 N1 1.947(6) . ?
Fe1 N2 1.944(6) . ?
Fe1 N2 1.944(6) 2_675 ?
Fe1 N3 1.987(6) 2_675 ?
Fe1 N3 1.987(6) . ?
N1 C1 1.137(9) . ?
N2 C2 1.124(9) . ?
N3 N4 1.384(8) . ?
N3 C10 1.321(9) . ?
C3 N4 1.293(10) . ?
C3 C4 1.428(10) . ?
C7 C6 1.413(11) . ?
C7 C8 1.373(11) . ?
C9 C10 1.409(10) . ?
C9 C4 1.394(10) . ?
C9 C8 1.411(10) . ?
C6 C5 1.355(11) . ?
C4 C5 1.410(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
C1 Pt1 C1 180.0 . 2_565 ?
C1 Pt1 C2 90.3(3) . 1_455 ?
C1 Pt1 C2 89.7(3) . 2_665 ?
C1 Pt1 C2 90.3(3) 2_565 2_665 ?
C1 Pt1 C2 89.7(3) 2_565 1_455 ?
C2 Pt1 C2 180.0 2_665 1_455 ?
N1 Fe1 N1 180.0(3) . 2_675 ?
N1 Fe1 N3 88.4(2) . 2_675 ?
N1 Fe1 N3 88.4(2) 2_675 . ?
N1 Fe1 N3 91.6(2) . . ?
N1 Fe1 N3 91.6(2) 2_675 2_675 ?
N2 Fe1 N1 89.4(2) 2_675 2_675 ?
N2 Fe1 N1 89.4(2) . . ?
N2 Fe1 N1 90.6(2) . 2_675 ?
N2 Fe1 N1 90.6(2) 2_675 . ?
N2 Fe1 N2 180.0 . 2_675 ?
N2 Fe1 N3 88.5(2) . . ?
N2 Fe1 N3 91.5(2) . 2_675 ?
N2 Fe1 N3 88.5(2) 2_675 2_675 ?
N2 Fe1 N3 91.5(2) 2_675 . ?
N3 Fe1 N3 180.0 . 2_675 ?
C1 N1 Fe1 171.4(6) . . ?
C2 N2 Fe1 172.3(6) . . ?
N1 C1 Pt1 175.5(6) . . ?
N2 C2 Pt1 174.6(6) . 1_655 ?
N4 N3 Fe1 117.1(4) . . ?
C10 N3 Fe1 123.4(5) . . ?
C10 N3 N4 119.4(6) . . ?
N4 C3 C4 126.7(7) . . ?
C3 N4 N3 117.4(6) . . ?
C8 C7 C6 120.3(8) . . ?
C10 C9 C8 124.2(7) . . ?
C4 C9 C10 116.3(7) . . ?
C4 C9 C8 119.5(7) . . ?
C5 C6 C7 120.7(8) . . ?
N3 C10 C9 124.7(6) . . ?
C9 C4 C3 115.2(7) . . ?
C9 C4 C5 120.2(7) . . ?
C5 C4 C3 124.6(7) . . ?
C6 C5 C4 119.7(8) . . ?
C7 C8 C9 119.6(8) . . ?

_olex2_date_sample_data_collection 2019-10-08
_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 1.164
_oxdiff_exptl_absorpt_empirical_full_min 0.888
