# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_ZNZ4272_4_80K_0m
_database_code_depnum_ccdc_archive 'CCDC 2059736'
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 Fe N6 Pd'
_chemical_formula_weight         374.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_H-M_alt        'P 4/m m m'
_space_group_name_Hall           '-P 4 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'

_cell_length_a                   7.3924(2)
_cell_length_b                   7.3924(2)
_cell_length_c                   7.2295(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     395.07(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    2432
_cell_measurement_theta_min      5.32
_cell_measurement_theta_max      59.40

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             182
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    11.301
_shelx_estimated_absorpt_T_min   0.398
_shelx_estimated_absorpt_T_max   0.398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2119
_exptl_absorpt_correction_T_max  0.3093
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3796
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         5.323
_diffrn_reflns_theta_max         59.472
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             304
_reflns_number_gt                299
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0890P)²+0.9400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         304
_refine_ls_number_parameters     85
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1119
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.875
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.500000 0.500000 -1.000000 0.0417(5) Uani 1 16 d S TU P A .
Fe1 Fe -1.000000 1.000000 -1.000000 0.0478(7) Uani 1 16 d DS T P . .
N1 N -0.7998(8) 0.7998(8) -1.000000 0.0559(17) Uani 1 4 d S TU P A .
C1 C -0.6900(9) 0.6900(9) -1.000000 0.0470(16) Uani 1 4 d S TU P . .
N2 N -0.984(2) 0.997(7) -0.723(3) 0.030(5) Uani 0.0625 1 d D U P A -1
C2 C -0.817(2) 0.979(6) -0.637(3) 0.040(7) Uani 0.0625 1 d D U P A -1
H2 H -0.710827 0.962321 -0.710050 0.049 Uiso 0.0625 1 calc R U P A -1
C3 C -0.804(3) 0.984(4) -0.446(3) 0.047(7) Uani 0.0625 1 d D U P A -1
N3 N -0.959(3) 1.008(7) -0.339(3) 0.039(7) Uani 0.0625 1 d D U P A -1
C4 C -1.125(3) 1.027(7) -0.425(3) 0.037(8) Uani 0.0625 1 d D U P A -1
H4 H -1.231394 1.043104 -0.352228 0.044 Uiso 0.0625 1 calc R U P A -1
C5 C -1.138(2) 1.021(6) -0.617(3) 0.034(7) Uani 0.0625 1 d D U P A -1
H5 H -1.252645 1.033356 -0.674814 0.040 Uiso 0.0625 1 calc R U P A -1
C6 C -0.623(4) 0.965(6) -0.354(3) 0.054(8) Uani 0.0625 1 d D U P A -1
H6A H -0.643034 0.913631 -0.229187 0.065 Uiso 0.0625 1 calc R U P A -1
H6AB H -0.571736 1.087445 -0.337262 0.065 Uiso 0.0625 1 calc R U P A -1
C7 C -0.480(5) 0.848(8) -0.452(6) 0.060(9) Uani 0.0625 1 d D U P A -1
H7A H -0.368562 0.846364 -0.377743 0.089 Uiso 0.0625 1 calc R U P A -1
H7B H -0.525340 0.724233 -0.465525 0.089 Uiso 0.0625 1 calc R U P A -1
H7C H -0.453736 0.898792 -0.574064 0.089 Uiso 0.0625 1 calc R U P A -1


_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 1.986(9) . ?
Pd1 C1 1.986(9) 10_453 ?
Pd1 C1 1.986(9) 2_565 ?
Pd1 C1 1.986(9) 9_463 ?
Fe1 N2 2.01(2) . ?
Fe1 N1 2.093(9) . ?
Fe1 N1 2.093(9) 10_353 ?
Fe1 N1 2.093(9) 2_575 ?
Fe1 N1 2.093(9) 9_373 ?
N1 C1 1.149(15) . ?
N2 C5 1.387(10) . ?
N2 C2 1.390(10) . ?
C2 C3 1.389(10) . ?
C2 H2 0.9500 . ?
C3 N3 1.392(10) . ?
C3 C6 1.500(12) . ?
N3 C4 1.388(10) . ?
C4 C5 1.391(10) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.539(11) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

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 90.0 . 10_453 ?
C1 Pd1 C1 90.0 . 2_565 ?
C1 Pd1 C1 180.0 10_453 2_565 ?
C1 Pd1 C1 180.0 . 9_463 ?
C1 Pd1 C1 90.0 10_453 9_463 ?
C1 Pd1 C1 90.0 2_565 9_463 ?
N2 Fe1 N1 87.1(10) . . ?
N2 Fe1 N1 91.9(13) . 10_353 ?
N1 Fe1 N1 90.0 . 10_353 ?
N2 Fe1 N1 88.1(13) . 2_575 ?
N1 Fe1 N1 90.0 . 2_575 ?
N1 Fe1 N1 180.0 10_353 2_575 ?
N2 Fe1 N1 92.9(10) . 9_373 ?
N1 Fe1 N1 180.0 . 9_373 ?
N1 Fe1 N1 90.0 10_353 9_373 ?
N1 Fe1 N1 90.0 2_575 9_373 ?
C1 N1 Fe1 180.0(7) . . ?
N1 C1 Pd1 180.0(7) . . ?
C5 N2 C2 119.7(7) . . ?
C5 N2 Fe1 120.3(7) . . ?
C2 N2 Fe1 119.9(7) . . ?
C3 C2 N2 120.1(7) . . ?
C3 C2 H2 119.9 . . ?
N2 C2 H2 119.9 . . ?
C2 C3 N3 120.2(7) . . ?
C2 C3 C6 119.9(8) . . ?
N3 C3 C6 119.9(8) . . ?
C4 N3 C3 119.6(7) . . ?
N3 C4 C5 120.2(7) . . ?
N3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N2 C5 C4 120.2(7) . . ?
N2 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C3 C6 C7 117.7(12) . . ?
C3 C6 H6A 107.9 . . ?
C7 C6 H6A 107.9 . . ?
C3 C6 H6AB 107.9 . . ?
C7 C6 H6AB 107.9 . . ?
H6A C6 H6AB 107.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N2 C2 C3 0.0(3) . . . . ?
Fe1 N2 C2 C3 177(4) . . . . ?
N2 C2 C3 N3 0.0(3) . . . . ?
N2 C2 C3 C6 -180.0(3) . . . . ?
C2 C3 N3 C4 -0.1(7) . . . . ?
C6 C3 N3 C4 179.9(6) . . . . ?
C3 N3 C4 C5 0.1(10) . . . . ?
C2 N2 C5 C4 0.0(8) . . . . ?
Fe1 N2 C5 C4 -177(4) . . . . ?
N3 C4 C5 N2 0.0(10) . . . . ?
C2 C3 C6 C7 -31(4) . . . . ?
N3 C3 C6 C7 149(4) . . . . ?

_refine_diff_density_max         0.971
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.181

# start Validation Reply Form
_vrf_PLAT088_ZNZ4272_4_80K_0m    
;
PROBLEM: Poor Data / Parameter Ratio ....................       3.59 Note  
RESPONSE: Seriously disordered treatment increases parameters
;
# 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_ZNZ4272_4_273K_0m
_database_code_depnum_ccdc_archive 'CCDC 2059740'
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 Fe N6 Pd'
_chemical_formula_weight         374.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_H-M_alt        'P 4/m m m'
_space_group_name_Hall           '-P 4 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'

_cell_length_a                   7.4410(11)
_cell_length_b                   7.4410(11)
_cell_length_c                   7.3392(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     406.36(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2836
_cell_measurement_theta_min      7.37
_cell_measurement_theta_max      58.38

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_F_000             182
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    10.987
_shelx_estimated_absorpt_T_min   0.406
_shelx_estimated_absorpt_T_max   0.406
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4548
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         5.171
_diffrn_reflns_theta_max         63.422
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             336
_reflns_number_gt                314
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1065P)²+1.0733P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         336
_refine_ls_number_parameters     85
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1657
_refine_ls_wR_factor_gt          0.1609
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      0.907
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.500000 0.500000 -1.000000 0.0518(6) Uani 1 16 d S TU P A .
Fe1 Fe -1.000000 1.000000 -1.000000 0.0529(8) Uani 1 16 d DS TU P . .
N1 N -0.7952(11) 0.7952(11) -1.000000 0.064(2) Uani 1 4 d S TU P A .
C1 C -0.6887(11) 0.6887(11) -1.000000 0.057(2) Uani 1 4 d S TU P . .
N2 N -0.982(2) 1.004(7) -0.708(5) 0.054(4) Uani 0.0625 1 d D U P A -1
C2 C -0.817(2) 0.972(5) -0.624(5) 0.055(5) Uani 0.0625 1 d D U P A -1
H2 H -0.713947 0.957415 -0.694034 0.067 Uiso 0.0625 1 calc R U P A -1
C3 C -0.806(3) 0.961(4) -0.434(5) 0.056(5) Uani 0.0625 1 d D U P A -1
N3 N -0.960(4) 0.982(7) -0.329(5) 0.055(5) Uani 0.0625 1 d D U P A -1
C4 C -1.125(4) 1.015(8) -0.413(5) 0.054(5) Uani 0.0625 1 d D U P A -1
H4 H -1.228433 1.028987 -0.342574 0.065 Uiso 0.0625 1 calc R U P A -1
C5 C -1.136(3) 1.026(7) -0.603(5) 0.054(5) Uani 0.0625 1 d D U P A -1
H5 H -1.245872 1.047027 -0.658538 0.065 Uiso 0.0625 1 calc R U P A -1
C6 C -0.627(4) 0.925(6) -0.345(5) 0.058(6) Uani 0.0625 1 d D U P A -1
H6A H -0.644757 0.923579 -0.213756 0.070 Uiso 0.0625 1 calc R U P A -1
H6AB H -0.547552 1.025012 -0.372190 0.070 Uiso 0.0625 1 calc R U P A -1
C7 C -0.532(6) 0.749(7) -0.401(10) 0.067(10) Uani 0.0625 1 d D U P A -1
H7A H -0.488759 0.779739 -0.524783 0.101 Uiso 0.0625 1 d R U P A -1
H7B H -0.600800 0.635690 -0.406252 0.101 Uiso 0.0625 1 d R U P A -1
H7C H -0.428119 0.733276 -0.318188 0.101 Uiso 0.0625 1 d R U P A -1


_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 1.985(12) 10_453 ?
Pd1 C1 1.985(12) 2_565 ?
Pd1 C1 1.985(12) 9_463 ?
Pd1 C1 1.985(12) . ?
Fe1 N2 2.15(3) . ?
Fe1 N1 2.155(11) 10_353 ?
Fe1 N1 2.155(11) 2_575 ?
Fe1 N1 2.155(11) 9_373 ?
Fe1 N1 2.155(11) . ?
N1 C1 1.121(19) . ?
N2 C5 1.391(10) . ?
N2 C2 1.394(10) . ?
C2 C3 1.395(10) . ?
C2 H2 0.9300 . ?
C3 N3 1.394(10) . ?
C3 C6 1.510(11) . ?
N3 C4 1.394(10) . ?
C4 C5 1.397(10) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.550(11) . ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?
C7 H7A 0.9914 . ?
C7 H7B 0.9856 . ?
C7 H7C 0.9881 . ?

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 10_453 2_565 ?
C1 Pd1 C1 90.0 10_453 9_463 ?
C1 Pd1 C1 90.0 2_565 9_463 ?
C1 Pd1 C1 90.000(1) 10_453 . ?
C1 Pd1 C1 90.0 2_565 . ?
C1 Pd1 C1 180.0 9_463 . ?
N2 Fe1 N1 93.1(11) . 10_353 ?
N2 Fe1 N1 86.9(11) . 2_575 ?
N1 Fe1 N1 180.0 10_353 2_575 ?
N2 Fe1 N1 92.0(9) . 9_373 ?
N1 Fe1 N1 90.0 10_353 9_373 ?
N1 Fe1 N1 90.0 2_575 9_373 ?
N2 Fe1 N1 88.0(9) . . ?
N1 Fe1 N1 90.000(1) 10_353 . ?
N1 Fe1 N1 90.0 2_575 . ?
N1 Fe1 N1 180.0 9_373 . ?
C1 N1 Fe1 180.0(9) . . ?
N1 C1 Pd1 180.0(9) . . ?
C5 N2 C2 120.0(7) . . ?
C5 N2 Fe1 120.2(7) . . ?
C2 N2 Fe1 119.6(7) . . ?
N2 C2 C3 120.1(7) . . ?
N2 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
N3 C3 C2 120.0(7) . . ?
N3 C3 C6 120.3(8) . . ?
C2 C3 C6 119.7(8) . . ?
C3 N3 C4 119.9(7) . . ?
N3 C4 C5 120.0(7) . . ?
N3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N2 C5 C4 120.0(7) . . ?
N2 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C6 C7 115.9(12) . . ?
C3 C6 H6A 108.3 . . ?
C7 C6 H6A 108.3 . . ?
C3 C6 H6AB 108.3 . . ?
C7 C6 H6AB 108.3 . . ?
H6A C6 H6AB 107.4 . . ?
C6 C7 H7A 101.2 . . ?
C6 C7 H7B 119.7 . . ?
H7A C7 H7B 109.3 . . ?
C6 C7 H7C 107.0 . . ?
H7A C7 H7C 109.8 . . ?
H7B C7 H7C 109.4 . . ?

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
C5 N2 C2 C3 0.0(3) . . . . ?
Fe1 N2 C2 C3 -175(3) . . . . ?
N2 C2 C3 N3 0.0(3) . . . . ?
N2 C2 C3 C6 179.9(3) . . . . ?
C2 C3 N3 C4 0.1(7) . . . . ?
C6 C3 N3 C4 -179.8(5) . . . . ?
C3 N3 C4 C5 -0.1(10) . . . . ?
C2 N2 C5 C4 0.1(7) . . . . ?
Fe1 N2 C5 C4 175(3) . . . . ?
N3 C4 C5 N2 0.0(10) . . . . ?
N3 C3 C6 C7 121(4) . . . . ?
C2 C3 C6 C7 -59(4) . . . . ?

_refine_diff_density_max         0.798
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.161

# start Validation Reply Form
_vrf_PLAT088_ZNZ4272_4_273K_0m   
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.00 Note  
RESPONSE: Seriously disordered treatment increases parameters
;
# 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_ZNZ4272_4_195K_0m
_database_code_depnum_ccdc_archive 'CCDC 2059739'
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 Fe N6 Pd'
_chemical_formula_weight         374.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_H-M_alt        'P 4/m m m'
_space_group_name_Hall           '-P 4 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'

_cell_length_a                   7.4182(2)
_cell_length_b                   7.4182(2)
_cell_length_c                   7.2986(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     401.64(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    195(2)
_cell_measurement_reflns_used    2420
_cell_measurement_theta_min      7.41
_cell_measurement_theta_max      58.63

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_F_000             182
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    11.116
_shelx_estimated_absorpt_T_min   0.403
_shelx_estimated_absorpt_T_max   0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2101
_exptl_absorpt_correction_T_max  0.3143
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      195(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3729
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         5.187
_diffrn_reflns_theta_max         63.237
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             329
_reflns_number_gt                317
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1065P)²+1.0733P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         329
_refine_ls_number_parameters     85
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1456
_refine_ls_wR_factor_gt          0.1411
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      0.837
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.500000 0.500000 -1.000000 0.0449(6) Uani 1 16 d S TU P A .
Fe1 Fe -1.000000 1.000000 -1.000000 0.0490(8) Uani 1 16 d DS TU P . .
N1 N -0.7966(9) 0.7966(9) -1.000000 0.0566(19) Uani 1 4 d S TU P A .
C1 C -0.6888(11) 0.6888(11) -1.000000 0.052(2) Uani 1 4 d S TU P . .
N2 N -0.984(2) 1.003(7) -0.715(4) 0.047(4) Uani 0.0625 1 d D U P A -1
C2 C -0.818(2) 0.973(5) -0.630(4) 0.050(5) Uani 0.0625 1 d D U P A -1
H2 H -0.712361 0.960010 -0.702070 0.060 Uiso 0.0625 1 calc R U P A -1
C3 C -0.808(3) 0.963(4) -0.439(4) 0.051(5) Uani 0.0625 1 d D U P A -1
N3 N -0.963(4) 0.983(8) -0.334(4) 0.049(5) Uani 0.0625 1 d D U P A -1
C4 C -1.129(3) 1.012(8) -0.419(4) 0.049(5) Uani 0.0625 1 d D U P A -1
H4 H -1.234787 1.025169 -0.346884 0.059 Uiso 0.0625 1 calc R U P A -1
C5 C -1.139(3) 1.022(7) -0.610(4) 0.049(5) Uani 0.0625 1 d D U P A -1
H5 H -1.251937 1.042002 -0.667640 0.058 Uiso 0.0625 1 calc R U P A -1
C6 C -0.627(4) 0.931(6) -0.349(4) 0.054(6) Uani 0.0625 1 d D U P A -1
H6A H -0.645114 0.929950 -0.214691 0.064 Uiso 0.0625 1 calc R U P A -1
H6AB H -0.547073 1.033247 -0.378630 0.064 Uiso 0.0625 1 calc R U P A -1
C7 C -0.530(6) 0.754(7) -0.404(10) 0.064(10) Uani 0.0625 1 d D U P A -1
H7A H -0.487256 0.784774 -0.528262 0.096 Uiso 0.0625 1 d R U P A -1
H7B H -0.599297 0.640725 -0.409731 0.096 Uiso 0.0625 1 d R U P A -1
H7C H -0.426616 0.738310 -0.321667 0.096 Uiso 0.0625 1 d R U P A -1


_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 1.981(11) 10_453 ?
Pd1 C1 1.981(11) 2_565 ?
Pd1 C1 1.981(11) 9_463 ?
Pd1 C1 1.981(11) . ?
Fe1 N2 2.08(3) . ?
Fe1 N1 2.133(10) 10_353 ?
Fe1 N1 2.133(10) 2_575 ?
Fe1 N1 2.133(10) 9_373 ?
Fe1 N1 2.133(10) . ?
N1 C1 1.131(18) . ?
N2 C5 1.390(10) . ?
N2 C2 1.394(10) . ?
C2 C3 1.395(10) . ?
C2 H2 0.9500 . ?
C3 N3 1.394(10) . ?
C3 C6 1.511(11) . ?
N3 C4 1.395(10) . ?
C4 C5 1.398(10) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.551(11) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 H7A 0.9863 . ?
C7 H7B 0.9825 . ?
C7 H7C 0.9842 . ?

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 10_453 2_565 ?
C1 Pd1 C1 90.0 10_453 9_463 ?
C1 Pd1 C1 90.0 2_565 9_463 ?
C1 Pd1 C1 90.000(1) 10_453 . ?
C1 Pd1 C1 90.0 2_565 . ?
C1 Pd1 C1 180.0 9_463 . ?
N2 Fe1 N1 92.7(12) . 10_353 ?
N2 Fe1 N1 87.3(12) . 2_575 ?
N1 Fe1 N1 180.0 10_353 2_575 ?
N2 Fe1 N1 91.9(9) . 9_373 ?
N1 Fe1 N1 90.0 10_353 9_373 ?
N1 Fe1 N1 90.0 2_575 9_373 ?
N2 Fe1 N1 88.1(9) . . ?
N1 Fe1 N1 90.0 10_353 . ?
N1 Fe1 N1 90.0 2_575 . ?
N1 Fe1 N1 180.0 9_373 . ?
C1 N1 Fe1 180.0(8) . . ?
N1 C1 Pd1 180.0(9) . . ?
C5 N2 C2 120.0(7) . . ?
C5 N2 Fe1 120.4(7) . . ?
C2 N2 Fe1 119.5(7) . . ?
N2 C2 C3 120.1(7) . . ?
N2 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
N3 C3 C2 120.0(7) . . ?
N3 C3 C6 120.4(8) . . ?
C2 C3 C6 119.5(8) . . ?
C3 N3 C4 119.9(7) . . ?
N3 C4 C5 120.0(7) . . ?
N3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N2 C5 C4 120.0(7) . . ?
N2 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C6 C7 115.6(12) . . ?
C3 C6 H6A 108.4 . . ?
C7 C6 H6A 108.4 . . ?
C3 C6 H6AB 108.4 . . ?
C7 C6 H6AB 108.4 . . ?
H6A C6 H6AB 107.4 . . ?
C6 C7 H7A 101.0 . . ?
C6 C7 H7B 119.4 . . ?
H7A C7 H7B 109.4 . . ?
C6 C7 H7C 107.5 . . ?
H7A C7 H7C 109.7 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N2 C2 C3 0.0(3) . . . . ?
Fe1 N2 C2 C3 -176(3) . . . . ?
N2 C2 C3 N3 0.0(3) . . . . ?
N2 C2 C3 C6 179.9(3) . . . . ?
C2 C3 N3 C4 0.1(7) . . . . ?
C6 C3 N3 C4 -179.8(5) . . . . ?
C3 N3 C4 C5 0.0(10) . . . . ?
C2 N2 C5 C4 0.1(7) . . . . ?
Fe1 N2 C5 C4 176(3) . . . . ?
N3 C4 C5 N2 0.0(10) . . . . ?
N3 C3 C6 C7 121(4) . . . . ?
C2 C3 C6 C7 -59(4) . . . . ?

_refine_diff_density_max         1.144
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.159


# start Validation Reply Form
_vrf_PLAT088_ZNZ4272_4_195K_0m   
;
PROBLEM: Poor Data / Parameter Ratio ....................       3.91 Note  
RESPONSE: Seriously disordered treatment increases parameters
;
# 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_m2
_database_code_depnum_ccdc_archive 'CCDC 2059743'
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_m2                  
;
PROBLEM: Short Inter D...A Contact N2       ..N3        .       0.30 Ang.  
RESPONSE: N2 and N3 are from a same ligand.
;
_vrf_PLAT936_m2                  
;
PROBLEM: The Embedded .res File Includes a DAMP Command .     1000.0 Report
RESPONSE: If the DAMP command were not employed, the sites of the atoms 
close to symmetric elements cannnot be refined to convergence. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H8 Fe N6 Pt'
_chemical_formula_sum            'C10 H8 Fe N6 Pt'
_chemical_formula_weight         463.16

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'
Pt Pt -1.7033 8.3905 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           115
_space_group_name_H-M_alt        'P -4 m 2'
_space_group_name_Hall           'P -4 -2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'y, x, -z'
'-y, -x, -z'

_cell_length_a                   7.4055(9)
_cell_length_b                   7.4055(9)
_cell_length_c                   7.2816(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     399.33(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    842
_cell_measurement_theta_min      3.89
_cell_measurement_theta_max      25.28

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_F_000             214
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    9.648
_shelx_estimated_absorpt_T_min   0.644
_shelx_estimated_absorpt_T_max   0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5810
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2058
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.891
_diffrn_reflns_theta_max         25.363
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             428
_reflns_number_gt                389
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.692
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.994

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 127 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         428
_refine_ls_number_parameters     35
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.809(3) 0.808(3) 0.975(3) 0.024(3) Uiso 0.5 1 d . . P . .
N1 N 0.699(2) 0.703(2) 0.9672(17) 0.018(2) Uiso 0.5 1 d . . P . .
Fe1 Fe 0.5000 0.5000 0.9760(8) 0.0228(9) Uiso 0.5 4 d S . P . .
Pt1 Pt 1.0000 1.0000 1.0000 0.0284(3) Uani 1 8 d S T P . .
N2 N 0.5000 0.5000 0.726(2) 0.047(8) Uiso 0.5 4 d DS U P C .
C2 C 0.5000 0.6479(16) 0.6187(16) 0.074(9) Uiso 0.5 2 d DS U P . .
H2A H 0.5000 0.7629 0.6794 0.089 Uiso 0.375 2 d R U P A 3
C3 C 0.5000 0.6486(16) 0.4226(16) 0.076(9) Uiso 0.5 2 d DS U P C .
H3A H 0.5000 0.7637 0.3620 0.091 Uiso 0.375 2 d R U P B 4
N3 N 0.5000 0.5000 0.315(2) 0.043(8) Uiso 0.5 4 d DS U P . .
C4 C 0.5000 0.8330(15) 0.705(2) 0.085(14) Uiso 0.125 2 d DS U P C 1
H4A H 0.6048 0.8449 0.7818 0.102 Uiso 0.0625 1 d R U P C 1
H4B H 0.3952 0.8449 0.7818 0.102 Uiso 0.0625 1 d R U P C 1
C5 C 0.5000 1.0000 0.597(4) 0.085(14) Uiso 0.25 4 d DS U P C 1
H5A H 0.5000 1.1060 0.6583 0.127 Uiso 0.125 2 d R U P C 1
H5B H 0.6059 0.9814 0.5216 0.127 Uiso 0.0625 1 d R U P C 1
H5C H 0.3942 0.9814 0.5216 0.127 Uiso 0.0625 1 d R U P C 1
C4' C 0.5000 0.8336(18) 0.337(3) 0.085(14) Uiso 0.125 2 d DS U P C 2
H4'A H 0.3789 0.8792 0.3299 0.102 Uiso 0.0625 1 d R U P C 2
H4'B H 0.5481 0.8269 0.2147 0.102 Uiso 0.0625 1 d R U P C 2
C5' C 0.640(4) 0.972(3) 0.405(9) 0.084(15) Uiso 0.0625 1 d D U P C 2
H5'A H 0.6410 1.0902 0.3512 0.126 Uiso 0.0625 1 d R U P C 2
H5'B H 0.5903 0.9783 0.5266 0.126 Uiso 0.0625 1 d R U P C 2
H5'C H 0.7606 0.9256 0.4106 0.126 Uiso 0.0625 1 d R U P C 2


_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
C1 C1 0.36(4) 7_557 ?
C1 N1 1.125(19) . ?
C1 N1 1.199(19) 7_557 ?
C1 Pt1 2.015(15) . ?
N1 N1 0.48(3) 7_557 ?
N1 C1 1.199(19) 7_557 ?
N1 Fe1 2.108(12) . ?
N1 Fe1 2.147(12) 3_567 ?
Fe1 Fe1 0.350(12) 3_567 ?
Fe1 N2 1.820(19) . ?
Fe1 N1 2.108(12) 2_665 ?
Fe1 N1 2.108(12) 6_655 ?
Fe1 N1 2.108(12) 5_565 ?
Fe1 N3 2.118(18) 3_566 ?
Fe1 N1 2.147(12) 7_557 ?
Fe1 N1 2.147(12) 8_667 ?
Fe1 N1 2.147(12) 4_657 ?
Fe1 N1 2.147(12) 3_567 ?
Fe1 N2 2.169(19) 3_567 ?
Pt1 C1 2.015(15) 8_777 ?
Pt1 C1 2.015(15) 2_775 ?
Pt1 C1 2.015(15) 7_557 ?
Pt1 C1 2.015(15) 3_577 ?
Pt1 C1 2.015(15) 5_575 ?
Pt1 C1 2.015(15) 6_755 ?
Pt1 C1 2.015(15) 4_757 ?
N2 N3 0.30(2) 3_566 ?
N2 C2 1.346(14) 2_665 ?
N2 C2 1.346(14) . ?
N2 C3 1.544(17) 4_656 ?
N2 C3 1.544(17) 3_566 ?
N2 Fe1 2.169(19) 3_567 ?
C2 N3 1.197(13) 3_566 ?
C2 C3 1.428(15) . ?
C2 C4 1.509(16) . ?
C2 C3 1.581(13) 4_656 ?
C2 C3 1.581(13) 3_566 ?
C2 H2A 0.9600 . ?
C3 N3 1.352(14) . ?
C3 C4' 1.505(16) . ?
C3 N2 1.544(17) 3_566 ?
C3 C2 1.581(13) 4_656 ?
C3 C2 1.581(13) 3_566 ?
C3 C3 1.92(2) 4_656 ?
C3 C3 1.92(2) 3_566 ?
C3 H3A 0.9600 . ?
N3 N2 0.30(2) 3_566 ?
N3 C2 1.197(13) 3_566 ?
N3 C2 1.197(13) 4_656 ?
N3 C3 1.352(14) 2_665 ?
N3 Fe1 2.118(18) 3_566 ?
C4 C5 1.466(15) . ?
C4 H4A 0.9599 . ?
C4 H4B 0.9599 . ?
C5 C4 1.466(15) 2_675 ?
C5 H5A 0.9031 . ?
C5 H5B 0.9671 . ?
C5 H5C 0.9671 . ?
C4' C5' 1.54(2) . ?
C4' C5' 1.54(2) 6_655 ?
C4' C5' 1.84(3) 5_575 ?
C4' C5' 1.84(3) 2_675 ?
C4' H4'A 0.9600 . ?
C4' H4'B 0.9600 . ?
C5' C5' 0.42(4) 5_575 ?
C5' C4' 1.84(3) 2_675 ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 0.9600 . ?

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 C1 N1 93.0(12) 7_557 . ?
C1 C1 N1 69.6(11) 7_557 7_557 ?
N1 C1 N1 23.6(13) . 7_557 ?
C1 C1 Pt1 84.9(5) 7_557 . ?
N1 C1 Pt1 177.5(19) . . ?
N1 C1 Pt1 154.5(16) 7_557 . ?
N1 N1 C1 86.9(12) 7_557 . ?
N1 N1 C1 69.6(11) 7_557 7_557 ?
C1 N1 C1 17.4(19) . 7_557 ?
N1 N1 Fe1 88.2(4) 7_557 . ?
C1 N1 Fe1 174.8(16) . . ?
C1 N1 Fe1 157.8(13) 7_557 . ?
N1 N1 Fe1 78.9(4) 7_557 3_567 ?
C1 N1 Fe1 165.7(15) . 3_567 ?
C1 N1 Fe1 148.5(13) 7_557 3_567 ?
Fe1 N1 Fe1 9.4(3) . 3_567 ?
Fe1 Fe1 N2 180.00(2) 3_567 . ?
Fe1 Fe1 N1 91.7(4) 3_567 . ?
N2 Fe1 N1 88.3(4) . . ?
Fe1 Fe1 N1 91.7(4) 3_567 2_665 ?
N2 Fe1 N1 88.3(4) . 2_665 ?
N1 Fe1 N1 176.5(8) . 2_665 ?
Fe1 Fe1 N1 91.7(4) 3_567 6_655 ?
N2 Fe1 N1 88.3(4) . 6_655 ?
N1 Fe1 N1 88.7(11) . 6_655 ?
N1 Fe1 N1 91.2(11) 2_665 6_655 ?
Fe1 Fe1 N1 91.7(4) 3_567 5_565 ?
N2 Fe1 N1 88.3(4) . 5_565 ?
N1 Fe1 N1 91.2(11) . 5_565 ?
N1 Fe1 N1 88.7(11) 2_665 5_565 ?
N1 Fe1 N1 176.5(8) 6_655 5_565 ?
Fe1 Fe1 N3 180.00(2) 3_567 3_566 ?
N2 Fe1 N3 0.000(3) . 3_566 ?
N1 Fe1 N3 88.3(4) . 3_566 ?
N1 Fe1 N3 88.3(4) 2_665 3_566 ?
N1 Fe1 N3 88.3(4) 6_655 3_566 ?
N1 Fe1 N3 88.3(4) 5_565 3_566 ?
Fe1 Fe1 N1 78.9(4) 3_567 7_557 ?
N2 Fe1 N1 101.1(4) . 7_557 ?
N1 Fe1 N1 12.9(7) . 7_557 ?
N1 Fe1 N1 170.5(3) 2_665 7_557 ?
N1 Fe1 N1 90.33(8) 6_655 7_557 ?
N1 Fe1 N1 90.33(8) 5_565 7_557 ?
N3 Fe1 N1 101.1(4) 3_566 7_557 ?
Fe1 Fe1 N1 78.9(4) 3_567 8_667 ?
N2 Fe1 N1 101.1(4) . 8_667 ?
N1 Fe1 N1 170.5(3) . 8_667 ?
N1 Fe1 N1 12.9(7) 2_665 8_667 ?
N1 Fe1 N1 90.33(9) 6_655 8_667 ?
N1 Fe1 N1 90.33(8) 5_565 8_667 ?
N3 Fe1 N1 101.1(4) 3_566 8_667 ?
N1 Fe1 N1 157.8(7) 7_557 8_667 ?
Fe1 Fe1 N1 78.9(4) 3_567 4_657 ?
N2 Fe1 N1 101.1(4) . 4_657 ?
N1 Fe1 N1 90.33(8) . 4_657 ?
N1 Fe1 N1 90.33(8) 2_665 4_657 ?
N1 Fe1 N1 12.9(7) 6_655 4_657 ?
N1 Fe1 N1 170.5(3) 5_565 4_657 ?
N3 Fe1 N1 101.1(4) 3_566 4_657 ?
N1 Fe1 N1 89.1(11) 7_557 4_657 ?
N1 Fe1 N1 86.6(11) 8_667 4_657 ?
Fe1 Fe1 N1 78.9(4) 3_567 3_567 ?
N2 Fe1 N1 101.1(4) . 3_567 ?
N1 Fe1 N1 90.34(8) . 3_567 ?
N1 Fe1 N1 90.33(8) 2_665 3_567 ?
N1 Fe1 N1 170.5(3) 6_655 3_567 ?
N1 Fe1 N1 12.9(7) 5_565 3_567 ?
N3 Fe1 N1 101.1(4) 3_566 3_567 ?
N1 Fe1 N1 86.6(11) 7_557 3_567 ?
N1 Fe1 N1 89.1(11) 8_667 3_567 ?
N1 Fe1 N1 157.8(7) 4_657 3_567 ?
Fe1 Fe1 N2 0.000(16) 3_567 3_567 ?
N2 Fe1 N2 180.0 . 3_567 ?
N1 Fe1 N2 91.7(4) . 3_567 ?
N1 Fe1 N2 91.7(4) 2_665 3_567 ?
N1 Fe1 N2 91.7(4) 6_655 3_567 ?
N1 Fe1 N2 91.7(4) 5_565 3_567 ?
N3 Fe1 N2 180.0 3_566 3_567 ?
N1 Fe1 N2 78.9(4) 7_557 3_567 ?
N1 Fe1 N2 78.9(4) 8_667 3_567 ?
N1 Fe1 N2 78.9(4) 4_657 3_567 ?
N1 Fe1 N2 78.9(4) 3_567 3_567 ?
C1 Pt1 C1 179.9(14) . 8_777 ?
C1 Pt1 C1 169.8(11) . 2_775 ?
C1 Pt1 C1 10.2(11) 8_777 2_775 ?
C1 Pt1 C1 10.2(11) . 7_557 ?
C1 Pt1 C1 169.8(11) 8_777 7_557 ?
C1 Pt1 C1 179.9(14) 2_775 7_557 ?
C1 Pt1 C1 90.45(11) . 3_577 ?
C1 Pt1 C1 89.7(14) 8_777 3_577 ?
C1 Pt1 C1 90.45(11) 2_775 3_577 ?
C1 Pt1 C1 89.4(14) 7_557 3_577 ?
C1 Pt1 C1 89.7(14) . 5_575 ?
C1 Pt1 C1 90.45(11) 8_777 5_575 ?
C1 Pt1 C1 89.4(14) 2_775 5_575 ?
C1 Pt1 C1 90.45(11) 7_557 5_575 ?
C1 Pt1 C1 10.2(11) 3_577 5_575 ?
C1 Pt1 C1 89.4(14) . 6_755 ?
C1 Pt1 C1 90.45(11) 8_777 6_755 ?
C1 Pt1 C1 89.7(14) 2_775 6_755 ?
C1 Pt1 C1 90.45(10) 7_557 6_755 ?
C1 Pt1 C1 179.9(14) 3_577 6_755 ?
C1 Pt1 C1 169.8(11) 5_575 6_755 ?
C1 Pt1 C1 90.45(10) . 4_757 ?
C1 Pt1 C1 89.4(14) 8_777 4_757 ?
C1 Pt1 C1 90.45(11) 2_775 4_757 ?
C1 Pt1 C1 89.7(14) 7_557 4_757 ?
C1 Pt1 C1 169.8(11) 3_577 4_757 ?
C1 Pt1 C1 179.9(15) 5_575 4_757 ?
C1 Pt1 C1 10.2(11) 6_755 4_757 ?
N3 N2 C2 54.5(7) 3_566 2_665 ?
N3 N2 C2 54.5(7) 3_566 . ?
C2 N2 C2 108.9(15) 2_665 . ?
N3 N2 C3 45.5(7) 3_566 4_656 ?
C2 N2 C3 65.9(7) 2_665 4_656 ?
C2 N2 C3 65.9(7) . 4_656 ?
N3 N2 C3 45.5(7) 3_566 3_566 ?
C2 N2 C3 65.9(7) 2_665 3_566 ?
C2 N2 C3 65.9(7) . 3_566 ?
C3 N2 C3 90.9(14) 4_656 3_566 ?
N3 N2 Fe1 180.000(17) 3_566 . ?
C2 N2 Fe1 125.5(7) 2_665 . ?
C2 N2 Fe1 125.5(7) . . ?
C3 N2 Fe1 134.5(7) 4_656 . ?
C3 N2 Fe1 134.5(7) 3_566 . ?
N3 N2 Fe1 180.000(17) 3_566 3_567 ?
C2 N2 Fe1 125.5(7) 2_665 3_567 ?
C2 N2 Fe1 125.5(7) . 3_567 ?
C3 N2 Fe1 134.5(7) 4_656 3_567 ?
C3 N2 Fe1 134.5(7) 3_566 3_567 ?
Fe1 N2 Fe1 0.000(1) . 3_567 ?
N3 C2 N2 11.7(9) 3_566 . ?
N3 C2 C3 114.1(13) 3_566 . ?
N2 C2 C3 125.8(11) . . ?
N3 C2 C4 131.5(14) 3_566 . ?
N2 C2 C4 119.8(10) . . ?
C3 C2 C4 114.4(10) . . ?
N3 C2 C3 56.2(6) 3_566 4_656 ?
N2 C2 C3 63.1(7) . 4_656 ?
C3 C2 C3 79.2(8) . 4_656 ?
C4 C2 C3 135.1(5) . 4_656 ?
N3 C2 C3 56.2(6) 3_566 3_566 ?
N2 C2 C3 63.1(7) . 3_566 ?
C3 C2 C3 79.2(8) . 3_566 ?
C4 C2 C3 135.1(5) . 3_566 ?
C3 C2 C3 88.2(8) 4_656 3_566 ?
N3 C2 H2A 128.7 3_566 . ?
N2 C2 H2A 117.0 . . ?
C3 C2 H2A 117.2 . . ?
C3 C2 H2A 134.6 4_656 . ?
C3 C2 H2A 134.6 3_566 . ?
N3 C3 C2 125.3(11) . . ?
N3 C3 C4' 120.0(11) . . ?
C2 C3 C4' 114.7(10) . . ?
N3 C3 N2 9.0(7) . 3_566 ?
C2 C3 N2 134.3(11) . 3_566 ?
C4' C3 N2 111.0(11) . 3_566 ?
N3 C3 C2 47.4(5) . 4_656 ?
C2 C3 C2 100.8(8) . 4_656 ?
C4' C3 C2 123.7(7) . 4_656 ?
N2 C3 C2 51.0(5) 3_566 4_656 ?
N3 C3 C2 47.4(5) . 3_566 ?
C2 C3 C2 100.8(8) . 3_566 ?
C4' C3 C2 123.7(7) . 3_566 ?
N2 C3 C2 51.0(5) 3_566 3_566 ?
C2 C3 C2 87.6(8) 4_656 3_566 ?
N3 C3 C3 82.8(7) . 4_656 ?
C2 C3 C3 53.9(6) . 4_656 ?
C4' C3 C3 139.8(4) . 4_656 ?
N2 C3 C3 90.2(7) 3_566 4_656 ?
C2 C3 C3 46.9(6) 4_656 4_656 ?
C2 C3 C3 96.3(5) 3_566 4_656 ?
N3 C3 C3 82.8(7) . 3_566 ?
C2 C3 C3 53.9(6) . 3_566 ?
C4' C3 C3 139.8(4) . 3_566 ?
N2 C3 C3 90.2(7) 3_566 3_566 ?
C2 C3 C3 96.3(5) 4_656 3_566 ?
C2 C3 C3 46.9(6) 3_566 3_566 ?
C3 C3 C3 69.9(6) 4_656 3_566 ?
N3 C3 H3A 117.1 . . ?
C2 C3 H3A 117.6 . . ?
N2 C3 H3A 108.1 3_566 . ?
C2 C3 H3A 122.0 4_656 . ?
C2 C3 H3A 122.0 3_566 . ?
C3 C3 H3A 141.1 4_656 . ?
C3 C3 H3A 141.1 3_566 . ?
N2 N3 C2 113.9(10) 3_566 3_566 ?
N2 N3 C2 113.9(10) 3_566 4_656 ?
C2 N3 C2 132(2) 3_566 4_656 ?
N2 N3 C3 125.5(7) 3_566 2_665 ?
C2 N3 C3 76.4(7) 3_566 2_665 ?
C2 N3 C3 76.4(7) 4_656 2_665 ?
N2 N3 C3 125.5(7) 3_566 . ?
C2 N3 C3 76.4(7) 3_566 . ?
C2 N3 C3 76.4(7) 4_656 . ?
C3 N3 C3 109.0(15) 2_665 . ?
N2 N3 Fe1 0.000(10) 3_566 3_566 ?
C2 N3 Fe1 113.9(10) 3_566 3_566 ?
C2 N3 Fe1 113.9(10) 4_656 3_566 ?
C3 N3 Fe1 125.5(7) 2_665 3_566 ?
C3 N3 Fe1 125.5(7) . 3_566 ?
C5 C4 C2 122.8(13) . . ?
C5 C4 H4A 103.6 . . ?
C2 C4 H4A 109.0 . . ?
C5 C4 H4B 103.6 . . ?
C2 C4 H4B 109.0 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 C4 115(2) 2_675 . ?
C4 C5 H5A 2.9 2_675 . ?
C4 C5 H5A 117.9 . . ?
C4 C5 H5B 115.2 2_675 . ?
C4 C5 H5B 100.7 . . ?
H5A C5 H5B 113.9 . . ?
C4 C5 H5C 115.2 2_675 . ?
C4 C5 H5C 100.7 . . ?
H5A C5 H5C 113.9 . . ?
H5B C5 H5C 108.3 . . ?
C3 C4' C5' 118.2(18) . . ?
C3 C4' C5' 118.2(18) . 6_655 ?
C5' C4' C5' 85(3) . 6_655 ?
C3 C4' C5' 126.9(16) . 5_575 ?
C5' C4' C5' 9.7(10) . 5_575 ?
C5' C4' C5' 77(2) 6_655 5_575 ?
C3 C4' C5' 126.9(16) . 2_675 ?
C5' C4' C5' 77(2) . 2_675 ?
C5' C4' C5' 9.7(10) 6_655 2_675 ?
C5' C4' C5' 68(2) 5_575 2_675 ?
C3 C4' H4'A 110.0 . . ?
C5' C4' H4'A 114.3 . . ?
C5' C4' H4'A 32.2 6_655 . ?
C5' C4' H4'A 105.3 5_575 . ?
C5' C4' H4'A 38.2 2_675 . ?
C3 C4' H4'B 109.7 . . ?
C5' C4' H4'B 94.8 . . ?
C5' C4' H4'B 125.6 6_655 . ?
C5' C4' H4'B 94.6 5_575 . ?
C5' C4' H4'B 119.8 2_675 . ?
H4'A C4' H4'B 108.4 . . ?
C5' C5' C4' 131.8(13) 5_575 . ?
C5' C5' C4' 38.5(9) 5_575 2_675 ?
C4' C5' C4' 93.3(19) . 2_675 ?
C5' C5' H5'A 24.0 5_575 . ?
C4' C5' H5'A 119.0 . . ?
C4' C5' H5'A 35.1 2_675 . ?
C5' C5' H5'B 87.1 5_575 . ?
C4' C5' H5'B 94.3 . . ?
C4' C5' H5'B 89.7 2_675 . ?
H5'A C5' H5'B 109.5 . . ?
C5' C5' H5'C 110.9 5_575 . ?
C4' C5' H5'C 113.9 . . ?
C4' C5' H5'C 144.5 2_675 . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?

_refine_diff_density_max         1.588
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.228

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2059738'
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C5 H4 Fe0.50 N3 Pd0.50'
_chemical_formula_sum            'C5 H4 Fe0.50 N3 Pd0.50'
_chemical_formula_weight         187.24

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_H-M_alt        'P 4/m m m'
_space_group_name_Hall           '-P 4 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'

_cell_length_a                   5.2430(4)
_cell_length_b                   5.2430(4)
_cell_length_c                   7.2830(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     200.20(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    399
_cell_measurement_theta_min      3.92
_cell_measurement_theta_max      24.93

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             91
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.020
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6055
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            762
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.791
_diffrn_reflns_theta_max         25.067
_diffrn_reflns_theta_full        25.067
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             138
_reflns_number_gt                136
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+1.4797P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         138
_refine_ls_number_parameters     17
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0981
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.0000 0.0000 0.204(4) 0.056(7) Uiso 0.5 8 d DS . P B .
C2 C 0.150(4) 0.150(4) 0.0938(14) 0.094(12) Uiso 0.25 2 d DS U P . .
H2A H 0.2652 0.2653 0.1539 0.113 Uiso 0.1875 2 d R U P A 1
C3 C 0.338(6) 0.338(6) 0.173(5) 0.12(2) Uiso 0.0625 2 d DS U P B 2
H3A H 0.4495 0.2354 0.2510 0.141 Uiso 0.0312 1 d R U P B 2
H3B H 0.2416 0.4432 0.2510 0.141 Uiso 0.0312 1 d R U P B 2
C4 C 0.5000 0.5000 0.044(12) 0.13(3) Uiso 0.25 8 d DS U P B 2
H4A H 0.6053 0.6053 0.1204 0.200 Uiso 0.0625 2 d R U P B 2
H4B H 0.6061 0.3939 -0.0324 0.200 Uiso 0.0625 2 d R U P B 2
H4C H 0.3947 0.6053 -0.0324 0.200 Uiso 0.0625 2 d R U P B 2
Pd1 Pd 0.0000 0.0000 0.5(5) 0.033(9) Uani 0.5 16 d S T P . .
C1 C 0.0000 0.3937(16) 0.477(2) 0.034(3) Uiso 0.25 2 d S . P B .
Fe1 Fe 0.0000 0.0000 0.5(5) 0.033(9) Uani 0.5 16 d S T P . .
N1 N 0.0000 0.3937(16) 0.477(2) 0.034(3) Uiso 0.25 2 d S . P B .


_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
N2 C2 1.370(19) . ?
N2 C2 1.370(19) 3 ?
N2 C2 1.370(19) 4 ?
N2 C2 1.370(19) 2 ?
N2 Pd1 2(4) . ?
N2 Fe1 2(4) 9_556 ?
N2 Pd1 2(4) 9_556 ?
C2 C2 1.37(2) 11 ?
C2 C3 1.51(2) . ?
C2 C2 1.57(4) 4 ?
C2 C2 1.57(4) 2 ?
C2 H2A 0.9601 . ?
C3 C4 1.52(2) . ?
C3 C3 1.70(6) 4_565 ?
C3 C3 1.70(6) 2_655 ?
C3 C4 1.98(11) 9_665 ?
C3 H3A 0.9777 . ?
C3 H3B 0.9404 . ?
C4 C4 0.64(17) 9_665 ?
C4 C3 1.52(2) 3_665 ?
C4 C3 1.52(2) 2_655 ?
C4 C3 1.52(2) 4_565 ?
C4 C3 1.98(11) 11 ?
C4 C3 1.98(11) 10_565 ?
C4 C3 1.98(11) 12_655 ?
C4 C3 1.98(11) 9_665 ?
C4 H4A 0.9600 . ?
C4 H4B 0.9626 . ?
C4 H4C 0.9574 . ?
Pd1 Fe1 0(7) 9_556 ?
Pd1 Pd1 0(7) 9_556 ?
Pd1 N1 2.1(3) 4 ?
Pd1 N1 2.1(3) 3 ?
Pd1 C1 2.1(3) . ?
Pd1 N1 2.1(3) 2 ?
Pd1 C1 2.1(3) 2 ?
Pd1 C1 2.1(3) 3 ?
Pd1 C1 2.1(3) 4 ?
Pd1 N1 2.1(3) 11_556 ?
C1 N1 0.33(3) 11_556 ?
C1 C1 0.33(3) 11_556 ?
C1 N1 1.115(16) 3_565 ?
C1 C1 1.115(16) 3_565 ?
C1 N1 1.163(17) 9_566 ?
C1 C1 1.163(17) 9_566 ?
C1 Fe1 2.1(3) 9_556 ?
C1 Pd1 2.1(3) 9_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N2 C2 109(3) . 3 ?
C2 N2 C2 70.1(15) . 4 ?
C2 N2 C2 70.1(15) 3 4 ?
C2 N2 C2 70.1(15) . 2 ?
C2 N2 C2 70.1(15) 3 2 ?
C2 N2 C2 109(3) 4 2 ?
C2 N2 Pd1 125.7(15) . . ?
C2 N2 Pd1 125.7(15) 3 . ?
C2 N2 Pd1 125.7(15) 4 . ?
C2 N2 Pd1 125.7(15) 2 . ?
C2 N2 Fe1 125.7(15) . 9_556 ?
C2 N2 Fe1 125.7(15) 3 9_556 ?
C2 N2 Fe1 125.7(15) 4 9_556 ?
C2 N2 Fe1 125.7(15) 2 9_556 ?
Pd1 N2 Fe1 0.0 . 9_556 ?
C2 N2 Pd1 125.7(15) . 9_556 ?
C2 N2 Pd1 125.7(15) 3 9_556 ?
C2 N2 Pd1 125.7(15) 4 9_556 ?
C2 N2 Pd1 125.7(15) 2 9_556 ?
Pd1 N2 Pd1 0.0(2) . 9_556 ?
Fe1 N2 Pd1 0.0 9_556 9_556 ?
C2 C2 N2 125.7(15) 11 . ?
C2 C2 C3 112.4(19) 11 . ?
N2 C2 C3 122(2) . . ?
C2 C2 C2 90.0 11 4 ?
N2 C2 C2 55.0(7) . 4 ?
C3 C2 C2 130.8(7) . 4 ?
C2 C2 C2 90.0 11 2 ?
N2 C2 C2 55.0(7) . 2 ?
C3 C2 C2 130.8(7) . 2 ?
C2 C2 C2 90.001(1) 4 2 ?
C2 C2 H2A 117.1 11 . ?
N2 C2 H2A 117.1 . . ?
C2 C2 H2A 129.0 4 . ?
C2 C2 H2A 129.0 2 . ?
C2 C3 C4 120(2) . . ?
C2 C3 C3 130.8(7) . 4_565 ?
C4 C3 C3 56.2(14) . 4_565 ?
C2 C3 C3 130.8(7) . 2_655 ?
C4 C3 C3 56.2(14) . 2_655 ?
C3 C3 C3 89.999(6) 4_565 2_655 ?
C2 C3 C4 105(3) . 9_665 ?
C4 C3 C4 15(4) . 9_665 ?
C3 C3 C4 64.6(9) 4_565 9_665 ?
C3 C3 C4 64.6(9) 2_655 9_665 ?
C2 C3 H3A 104.6 . . ?
C4 C3 H3A 109.5 . . ?
C3 C3 H3A 123.4 4_565 . ?
C3 C3 H3A 53.3 2_655 . ?
C4 C3 H3A 116.4 9_665 . ?
C2 C3 H3B 105.2 . . ?
C4 C3 H3B 110.3 . . ?
C3 C3 H3B 54.1 4_565 . ?
C3 C3 H3B 122.5 2_655 . ?
C4 C3 H3B 117.5 9_665 . ?
H3A C3 H3B 106.9 . . ?
C4 C4 C3 128(3) 9_665 3_665 ?
C4 C4 C3 128(3) 9_665 . ?
C3 C4 C3 104(5) 3_665 . ?
C4 C4 C3 128(3) 9_665 2_655 ?
C3 C4 C3 68(3) 3_665 2_655 ?
C3 C4 C3 68(3) . 2_655 ?
C4 C4 C3 128(3) 9_665 4_565 ?
C3 C4 C3 68(3) 3_665 4_565 ?
C3 C4 C3 68(3) . 4_565 ?
C3 C4 C3 104(5) 2_655 4_565 ?
C4 C4 C3 37.3(14) 9_665 11 ?
C3 C4 C3 165(4) 3_665 11 ?
C3 C4 C3 91(2) . 11 ?
C3 C4 C3 119.4(16) 2_655 11 ?
C3 C4 C3 119.4(16) 4_565 11 ?
C4 C4 C3 37.3(14) 9_665 10_565 ?
C3 C4 C3 119.4(16) 3_665 10_565 ?
C3 C4 C3 119.4(16) . 10_565 ?
C3 C4 C3 165(4) 2_655 10_565 ?
C3 C4 C3 91(2) 4_565 10_565 ?
C3 C4 C3 50.7(18) 11 10_565 ?
C4 C4 C3 37.3(14) 9_665 12_655 ?
C3 C4 C3 119.4(16) 3_665 12_655 ?
C3 C4 C3 119.4(16) . 12_655 ?
C3 C4 C3 91(2) 2_655 12_655 ?
C3 C4 C3 165(4) 4_565 12_655 ?
C3 C4 C3 50.7(18) 11 12_655 ?
C3 C4 C3 75(3) 10_565 12_655 ?
C4 C4 C3 37.3(14) 9_665 9_665 ?
C3 C4 C3 91(2) 3_665 9_665 ?
C3 C4 C3 165(4) . 9_665 ?
C3 C4 C3 119.4(16) 2_655 9_665 ?
C3 C4 C3 119.4(16) 4_565 9_665 ?
C3 C4 C3 75(3) 11 9_665 ?
C3 C4 C3 50.7(18) 10_565 9_665 ?
C3 C4 C3 50.7(18) 12_655 9_665 ?
C4 C4 H4A 125.6 9_665 . ?
C3 C4 H4A 2.5 3_665 . ?
C3 C4 H4A 106.3 . . ?
C3 C4 H4A 69.0 2_655 . ?
C3 C4 H4A 69.0 4_565 . ?
C3 C4 H4A 162.9 11 . ?
C3 C4 H4A 117.6 10_565 . ?
C3 C4 H4A 117.6 12_655 . ?
C3 C4 H4A 88.3 9_665 . ?
C4 C4 H4B 54.8 9_665 . ?
C3 C4 H4B 110.8 3_665 . ?
C3 C4 H4B 110.8 . . ?
C3 C4 H4B 73.2 2_655 . ?
C3 C4 H4B 177.1 4_565 . ?
C3 C4 H4B 62.7 11 . ?
C3 C4 H4B 92.1 10_565 . ?
C3 C4 H4B 17.6 12_655 . ?
C3 C4 H4B 62.7 9_665 . ?
H4A C4 H4B 109.6 . . ?
C4 C4 H4C 54.6 9_665 . ?
C3 C4 H4C 110.9 3_665 . ?
C3 C4 H4C 110.9 . . ?
C3 C4 H4C 177.3 2_655 . ?
C3 C4 H4C 73.4 4_565 . ?
C3 C4 H4C 62.6 11 . ?
C3 C4 H4C 17.3 10_565 . ?
C3 C4 H4C 91.9 12_655 . ?
C3 C4 H4C 62.6 9_665 . ?
H4A C4 H4C 109.7 . . ?
H4B C4 H4C 109.5 . . ?
Fe1 Pd1 Pd1 0.0 9_556 9_556 ?
Fe1 Pd1 N2 180(10) 9_556 . ?
Pd1 Pd1 N2 180(10) 9_556 . ?
Fe1 Pd1 N1 94(10) 9_556 4 ?
Pd1 Pd1 N1 94(10) 9_556 4 ?
N2 Pd1 N1 86(10) . 4 ?
Fe1 Pd1 N1 94(10) 9_556 3 ?
Pd1 Pd1 N1 94(10) 9_556 3 ?
N2 Pd1 N1 86(10) . 3 ?
N1 Pd1 N1 90(10) 4 3 ?
Fe1 Pd1 C1 94(10) 9_556 . ?
Pd1 Pd1 C1 94(10) 9_556 . ?
N2 Pd1 C1 86(10) . . ?
N1 Pd1 C1 89.7 4 . ?
N1 Pd1 C1 171.0 3 . ?
Fe1 Pd1 N1 94(10) 9_556 2 ?
Pd1 Pd1 N1 94(10) 9_556 2 ?
N2 Pd1 N1 86(10) . 2 ?
N1 Pd1 N1 171(10) 4 2 ?
N1 Pd1 N1 90(10) 3 2 ?
C1 Pd1 N1 89.7 . 2 ?
Fe1 Pd1 C1 94(10) 9_556 2 ?
Pd1 Pd1 C1 94(10) 9_556 2 ?
N2 Pd1 C1 86(10) . 2 ?
N1 Pd1 C1 171.0 4 2 ?
N1 Pd1 C1 89.7 3 2 ?
C1 Pd1 C1 90(10) . 2 ?
N1 Pd1 C1 0.0 2 2 ?
Fe1 Pd1 C1 94(10) 9_556 3 ?
Pd1 Pd1 C1 94(10) 9_556 3 ?
N2 Pd1 C1 86(10) . 3 ?
N1 Pd1 C1 89.7 4 3 ?
N1 Pd1 C1 0.0 3 3 ?
C1 Pd1 C1 171(10) . 3 ?
N1 Pd1 C1 89.7 2 3 ?
C1 Pd1 C1 90(10) 2 3 ?
Fe1 Pd1 C1 94(10) 9_556 4 ?
Pd1 Pd1 C1 94(10) 9_556 4 ?
N2 Pd1 C1 86(10) . 4 ?
N1 Pd1 C1 0.0 4 4 ?
N1 Pd1 C1 89.7 3 4 ?
C1 Pd1 C1 90(10) . 4 ?
N1 Pd1 C1 171.0 2 4 ?
C1 Pd1 C1 171(10) 2 4 ?
C1 Pd1 C1 90(10) 3 4 ?
Fe1 Pd1 N1 85(10) 9_556 11_556 ?
Pd1 Pd1 N1 85(10) 9_556 11_556 ?
N2 Pd1 N1 95(10) . 11_556 ?
N1 Pd1 N1 90.4(5) 4 11_556 ?
N1 Pd1 N1 180(10) 3 11_556 ?
C1 Pd1 N1 9.2 . 11_556 ?
N1 Pd1 N1 90.4(5) 2 11_556 ?
C1 Pd1 N1 90.4(5) 2 11_556 ?
C1 Pd1 N1 180(10) 3 11_556 ?
C1 Pd1 N1 90.4(5) 4 11_556 ?
N1 C1 C1 0.0 11_556 11_556 ?
N1 C1 N1 90.000(9) 11_556 3_565 ?
C1 C1 N1 90.000(9) 11_556 3_565 ?
N1 C1 C1 90.0 11_556 3_565 ?
C1 C1 C1 90.000(9) 11_556 3_565 ?
N1 C1 C1 0.0 3_565 3_565 ?
N1 C1 N1 73.4(15) 11_556 9_566 ?
C1 C1 N1 73.4(15) 11_556 9_566 ?
N1 C1 N1 16.6(15) 3_565 9_566 ?
C1 C1 N1 16.6(15) 3_565 9_566 ?
N1 C1 C1 73.4 11_556 9_566 ?
C1 C1 C1 73.4(15) 11_556 9_566 ?
N1 C1 C1 16.6 3_565 9_566 ?
C1 C1 C1 16.6(15) 3_565 9_566 ?
N1 C1 C1 0.0 9_566 9_566 ?
N1 C1 Pd1 86(10) 11_556 . ?
C1 C1 Pd1 86(10) 11_556 . ?
N1 C1 Pd1 176(10) 3_565 . ?
C1 C1 Pd1 176(10) 3_565 . ?
N1 C1 Pd1 159(10) 9_566 . ?
C1 C1 Pd1 159(10) 9_566 . ?
N1 C1 Fe1 85(10) 11_556 9_556 ?
C1 C1 Fe1 85(10) 11_556 9_556 ?
N1 C1 Fe1 175(10) 3_565 9_556 ?
C1 C1 Fe1 175(10) 3_565 9_556 ?
N1 C1 Fe1 159(10) 9_566 9_556 ?
C1 C1 Fe1 159(10) 9_566 9_556 ?
Pd1 C1 Fe1 0.2 . 9_556 ?
N1 C1 Pd1 85(10) 11_556 9_556 ?
C1 C1 Pd1 85(10) 11_556 9_556 ?
N1 C1 Pd1 175(10) 3_565 9_556 ?
C1 C1 Pd1 175(10) 3_565 9_556 ?
N1 C1 Pd1 159(10) 9_566 9_556 ?
C1 C1 Pd1 159(10) 9_566 9_556 ?
Pd1 C1 Pd1 0(10) . 9_556 ?
Fe1 C1 Pd1 0.0 9_556 9_556 ?

_refine_diff_density_max         0.551
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_ZNZ4272_4_130K_0m
_database_code_depnum_ccdc_archive 'CCDC 2059737'
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 Fe N6 Pd'
_chemical_formula_weight         374.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_H-M_alt        'P 4/m m m'
_space_group_name_Hall           '-P 4 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'

_cell_length_a                   7.4015(2)
_cell_length_b                   7.4015(2)
_cell_length_c                   7.2608(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     397.76(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    1865
_cell_measurement_theta_min      7.43
_cell_measurement_theta_max      56.47

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             182
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    11.225
_shelx_estimated_absorpt_T_min   0.400
_shelx_estimated_absorpt_T_max   0.400
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3436
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         5.199
_diffrn_reflns_theta_max         60.454
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             315
_reflns_number_gt                301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1037P)²+1.2391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         315
_refine_ls_number_parameters     85
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1633
_refine_ls_wR_factor_gt          0.1579
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002

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 0.500000 -1.000000 0.0484(7) Uani 1 16 d S TU P A .
Fe1 Fe -1.000000 1.000000 -1.000000 0.0529(9) Uani 1 16 d DS TU P . .
N1 N -0.7982(11) 0.7982(11) -1.000000 0.060(2) Uani 1 4 d S TU P A .
C1 C -0.6873(13) 0.6873(13) -1.000000 0.054(2) Uani 1 4 d S TU P . .
N2 N -0.983(2) 1.006(7) -0.721(4) 0.044(5) Uani 0.0625 1 d D U P A -1
C2 C -0.818(3) 0.970(5) -0.636(4) 0.045(6) Uani 0.0625 1 d D U P A -1
H2 H -0.712072 0.956477 -0.708583 0.055 Uiso 0.0625 1 calc R U P A -1
C3 C -0.809(3) 0.954(4) -0.445(4) 0.048(6) Uani 0.0625 1 d D U P A -1
N3 N -0.964(4) 0.974(7) -0.339(4) 0.045(6) Uani 0.0625 1 d D U P A -1
C4 C -1.129(4) 1.010(8) -0.424(4) 0.044(6) Uani 0.0625 1 d D U P A -1
H4 H -1.235191 1.023383 -0.351831 0.053 Uiso 0.0625 1 calc R U P A -1
C5 C -1.138(3) 1.026(7) -0.615(4) 0.043(6) Uani 0.0625 1 d D U P A -1
H5 H -1.250701 1.049675 -0.673392 0.052 Uiso 0.0625 1 calc R U P A -1
C6 C -0.629(4) 0.915(6) -0.354(4) 0.059(8) Uani 0.0625 1 d D U P A -1
H6A H -0.648779 0.905866 -0.219887 0.071 Uiso 0.0625 1 calc R U P A -1
H6AB H -0.547973 1.019112 -0.376192 0.071 Uiso 0.0625 1 calc R U P A -1
C7 C -0.532(6) 0.741(8) -0.420(11) 0.063(10) Uani 0.0625 1 d D U P A -1
H7A H -0.488723 0.772263 -0.543921 0.094 Uiso 0.0625 1 d R U P A -1
H7B H -0.600764 0.628214 -0.425388 0.094 Uiso 0.0625 1 d R U P A -1
H7C H -0.428083 0.725800 -0.337324 0.094 Uiso 0.0625 1 d R U P A -1


_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 1.961(13) 10_453 ?
Pd1 C1 1.961(13) 2_565 ?
Pd1 C1 1.961(13) 9_463 ?
Pd1 C1 1.961(13) . ?
Fe1 N2 2.03(3) . ?
Fe1 N1 2.112(12) . ?
Fe1 N1 2.112(12) 10_353 ?
Fe1 N1 2.112(12) 2_575 ?
Fe1 N1 2.112(12) 9_373 ?
N1 C1 1.16(2) . ?
N2 C5 1.389(10) . ?
N2 C2 1.392(10) . ?
C2 C3 1.394(10) . ?
C2 H2 0.9500 . ?
C3 N3 1.393(10) . ?
C3 C6 1.511(12) . ?
N3 C4 1.393(10) . ?
C4 C5 1.395(10) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.550(11) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 H7A 0.9816 . ?
C7 H7B 0.9803 . ?
C7 H7C 0.9809 . ?

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 10_453 2_565 ?
C1 Pd1 C1 90.0 10_453 9_463 ?
C1 Pd1 C1 90.000(1) 2_565 9_463 ?
C1 Pd1 C1 90.0 10_453 . ?
C1 Pd1 C1 90.0 2_565 . ?
C1 Pd1 C1 180.0 9_463 . ?
N2 Fe1 N1 88.3(9) . . ?
N2 Fe1 N1 93.4(12) . 10_353 ?
N1 Fe1 N1 90.000(1) . 10_353 ?
N2 Fe1 N1 86.6(12) . 2_575 ?
N1 Fe1 N1 90.0 . 2_575 ?
N1 Fe1 N1 180.0 10_353 2_575 ?
N2 Fe1 N1 91.7(9) . 9_373 ?
N1 Fe1 N1 180.0 . 9_373 ?
N1 Fe1 N1 90.000(1) 10_353 9_373 ?
N1 Fe1 N1 90.000(1) 2_575 9_373 ?
C1 N1 Fe1 180.0 . . ?
N1 C1 Pd1 180.0 . . ?
C5 N2 C2 120.1(7) . . ?
C5 N2 Fe1 120.1(7) . . ?
C2 N2 Fe1 119.4(7) . . ?
N2 C2 C3 120.0(7) . . ?
N2 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
N3 C3 C2 120.0(7) . . ?
N3 C3 C6 120.4(8) . . ?
C2 C3 C6 119.7(8) . . ?
C3 N3 C4 120.0(7) . . ?
N3 C4 C5 119.9(7) . . ?
N3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N2 C5 C4 120.0(7) . . ?
N2 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C3 C6 C7 115.7(12) . . ?
C3 C6 H6A 108.3 . . ?
C7 C6 H6A 108.4 . . ?
C3 C6 H6AB 108.4 . . ?
C7 C6 H6AB 108.3 . . ?
H6A C6 H6AB 107.4 . . ?
C6 C7 H7A 103.7 . . ?
C6 C7 H7B 118.5 . . ?
H7A C7 H7B 109.4 . . ?
C6 C7 H7C 105.8 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N2 C2 C3 -0.1(3) . . . . ?
Fe1 N2 C2 C3 -173(3) . . . . ?
N2 C2 C3 N3 -0.1(3) . . . . ?
N2 C2 C3 C6 179.9(3) . . . . ?
C2 C3 N3 C4 0.1(7) . . . . ?
C6 C3 N3 C4 -179.8(6) . . . . ?
C3 N3 C4 C5 -0.1(10) . . . . ?
C2 N2 C5 C4 0.1(7) . . . . ?
Fe1 N2 C5 C4 173(3) . . . . ?
N3 C4 C5 N2 0.0(10) . . . . ?
N3 C3 C6 C7 123(4) . . . . ?
C2 C3 C6 C7 -57(4) . . . . ?

_refine_diff_density_max         0.963
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.162


# start Validation Reply Form
_vrf_PLAT088_ZNZ4272_4_130K_0m   
;
PROBLEM: Poor Data / Parameter Ratio ....................       3.74 Note  
RESPONSE: Seriously disordered treatment increases parameters
;
# 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_ZNZ272_3_120K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2059742'
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 Fe N6 Pt'
_chemical_formula_weight         463.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.3886 5.5592 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_H-M_alt        'P 4/m m m'
_space_group_name_Hall           '-P 4 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'

_cell_length_a                   7.4028(6)
_cell_length_b                   7.4028(6)
_cell_length_c                   7.2640(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     398.08(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3066
_cell_measurement_theta_min      5.20
_cell_measurement_theta_max      63.73

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_F_000             214
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    16.175
_shelx_estimated_absorpt_T_min   0.295
_shelx_estimated_absorpt_T_max   0.295
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3139
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         5.198
_diffrn_reflns_theta_max         63.732
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             330
_reflns_number_gt                327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1013P)²+5.3010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         330
_refine_ls_number_parameters     67
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1628
_refine_ls_wR_factor_gt          0.1625
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      0.890
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.003

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 0.500000 -1.000000 0.0534(6) Uani 1 16 d S TU P A .
Fe1 Fe -1.000000 1.000000 -1.000000 0.0571(14) Uani 1 16 d DS T P . .
N1 N -0.7981(18) 0.7981(18) -1.000000 0.064(4) Uani 1 4 d S TU P A .
C1 C -0.689(2) 0.689(2) -1.000000 0.058(3) Uani 1 4 d S TU P . .
N2 N -0.980000 0.998590 -0.725150 0.050 Uani 0.0625 1 d D U P A -1
C2 C -0.8122(11) 0.978(4) -0.6415(10) 0.052(5) Uani 0.0625 1 d D U P A -1
H2 H -0.706762 0.965502 -0.714952 0.062 Uiso 0.0625 1 calc R U P A -1
C3 C -0.7986(12) 0.974(4) -0.4504(11) 0.052(5) Uani 0.0625 1 d D U P A -1
N3 N -0.952900 0.992100 -0.342360 0.050 Uani 0.0625 1 d D U P A -1
C4 C -1.1210(13) 1.013(4) -0.4261(11) 0.050(5) Uani 0.0625 1 d D U P A -1
H4 H -1.226494 1.025217 -0.352697 0.060 Uiso 0.0625 1 calc R U P A -1
C5 C -1.1345(12) 1.016(4) -0.6171(10) 0.050(5) Uani 0.0625 1 d D U P A -1
H5 H -1.249238 1.030666 -0.673860 0.060 Uiso 0.0625 1 calc R U P A -1
C6 C -0.617(2) 0.952(7) -0.3609(19) 0.054(8) Uani 0.0625 1 d D U P A -1
H6A H -0.637187 0.920095 -0.230059 0.065 Uiso 0.0625 1 calc R U P A -1
H6AB H -0.555077 1.070104 -0.363403 0.065 Uiso 0.0625 1 calc R U P A -1
C7 C -0.488(7) 0.810(13) -0.444(11) 0.061(13) Uani 0.0625 1 d D U P A -1
H7A H -0.445454 0.841042 -0.568130 0.091 Uiso 0.0625 1 d R U P A -1
H7B H -0.557495 0.696993 -0.449601 0.091 Uiso 0.0625 1 d R U P A -1
H7C H -0.384814 0.794579 -0.361537 0.091 Uiso 0.0625 1 d R U P A -1


_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 1.98(2) . ?
Pt1 C1 1.98(2) 10_453 ?
Pt1 C1 1.98(2) 2_565 ?
Pt1 C1 1.98(2) 9_463 ?
Fe1 N2 2.0020 . ?
Fe1 N1 2.114(19) 10_353 ?
Fe1 N1 2.114(19) 2_575 ?
Fe1 N1 2.114(19) 9_373 ?
Fe1 N1 2.114(19) . ?
N1 C1 1.14(3) . ?
N2 C2 1.391(7) . ?
N2 C5 1.394(7) . ?
C2 C3 1.392(10) . ?
C2 H2 0.9500 . ?
C3 N3 1.392(9) . ?
C3 C6 1.502(11) . ?
N3 C4 1.394(9) . ?
C4 C5 1.391(10) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.541(11) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 H7A 0.9820 . ?
C7 H7B 0.9805 . ?
C7 H7C 0.9812 . ?

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 90.0 . 10_453 ?
C1 Pt1 C1 90.0 . 2_565 ?
C1 Pt1 C1 180.0 10_453 2_565 ?
C1 Pt1 C1 180.0 . 9_463 ?
C1 Pt1 C1 90.0 10_453 9_463 ?
C1 Pt1 C1 90.000(1) 2_565 9_463 ?
N2 Fe1 N1 92.786(1) . 10_353 ?
N2 Fe1 N1 87.214(1) . 2_575 ?
N1 Fe1 N1 180.0 10_353 2_575 ?
N2 Fe1 N1 93.209(1) . 9_373 ?
N1 Fe1 N1 90.0 10_353 9_373 ?
N1 Fe1 N1 90.0 2_575 9_373 ?
N2 Fe1 N1 86.8 . . ?
N1 Fe1 N1 90.0 10_353 . ?
N1 Fe1 N1 90.0 2_575 . ?
N1 Fe1 N1 180.0 9_373 . ?
C1 N1 Fe1 180.0 . . ?
N1 C1 Pt1 180.0 . . ?
C2 N2 C5 119.8(5) . . ?
C2 N2 Fe1 120.1(3) . . ?
C5 N2 Fe1 120.0(3) . . ?
N2 C2 C3 120.1(6) . . ?
N2 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 N3 120.1(6) . . ?
C2 C3 C6 119.9(7) . . ?
N3 C3 C6 120.0(7) . . ?
C3 N3 C4 119.8(5) . . ?
C5 C4 N3 120.1(6) . . ?
C5 C4 H4 119.9 . . ?
N3 C4 H4 119.9 . . ?
C4 C5 N2 120.1(6) . . ?
C4 C5 H5 120.0 . . ?
N2 C5 H5 120.0 . . ?
C3 C6 C7 117.3(12) . . ?
C3 C6 H6A 108.0 . . ?
C7 C6 H6A 107.9 . . ?
C3 C6 H6AB 108.0 . . ?
C7 C6 H6AB 108.1 . . ?
H6A C6 H6AB 107.2 . . ?
C6 C7 H7A 113.6 . . ?
C6 C7 H7B 105.9 . . ?
H7A C7 H7B 109.4 . . ?
C6 C7 H7C 108.8 . . ?
H7A C7 H7C 109.6 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N2 C2 C3 0.0(3) . . . . ?
Fe1 N2 C2 C3 -179.19(16) . . . . ?
N2 C2 C3 N3 0.0(3) . . . . ?
N2 C2 C3 C6 180.0(3) . . . . ?
C2 C3 N3 C4 0.0(7) . . . . ?
C6 C3 N3 C4 180.0(5) . . . . ?
C3 N3 C4 C5 0.0(10) . . . . ?
N3 C4 C5 N2 0.0(10) . . . . ?
C2 N2 C5 C4 0.0(7) . . . . ?
Fe1 N2 C5 C4 179.2(5) . . . . ?
C2 C3 C6 C7 -43(6) . . . . ?
N3 C3 C6 C7 137(6) . . . . ?

_refine_diff_density_max         2.522
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.414


# start Validation Reply Form
_vrf_PLAT088_ZNZ272_3_120K_0m_a  
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.99 Note  
RESPONSE: Seriously disordered treatment increases parameters
;
# 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_ZNZ4272_3_80K_0m
_database_code_depnum_ccdc_archive 'CCDC 2059741'
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 Fe N6 Pt'
_chemical_formula_weight         463.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.3886 5.5592 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_H-M_alt        'P 4/m m m'
_space_group_name_Hall           '-P 4 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'

_cell_length_a                   7.3990(6)
_cell_length_b                   7.3990(6)
_cell_length_c                   7.2470(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     396.74(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    80(2)
_cell_measurement_reflns_used    3183
_cell_measurement_theta_min      5.20
_cell_measurement_theta_max      63.04

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_F_000             214
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    16.230
_shelx_estimated_absorpt_T_min   0.294
_shelx_estimated_absorpt_T_max   0.294
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      80(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE METALJET PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3653
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         5.201
_diffrn_reflns_theta_max         63.622
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             331
_reflns_number_gt                327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1065P)²+1.0733P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         331
_refine_ls_number_parameters     67
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1395
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.500000 0.500000 -1.000000 0.0533(5) Uani 1 16 d S TU P A .
Fe1 Fe -1.000000 1.000000 -1.000000 0.0576(11) Uani 1 16 d DS TU P . .
N1 N -0.7987(15) 0.7987(15) -1.000000 0.066(3) Uani 1 4 d S TU P A .
C1 C -0.6869(15) 0.6869(15) -1.000000 0.057(3) Uani 1 4 d S TU P . .
N2 N -0.980000 0.998590 -0.725150 0.050 Uani 0.0625 1 d D U P A -1
C2 C -0.8121(11) 0.980(3) -0.6417(10) 0.053(5) Uani 0.0625 1 d D U P A -1
H2 H -0.706403 0.969950 -0.715365 0.063 Uiso 0.0625 1 calc R U P A -1
C3 C -0.7985(12) 0.977(3) -0.4502(11) 0.054(5) Uani 0.0625 1 d D U P A -1
N3 N -0.952900 0.992100 -0.342360 0.050 Uani 0.0625 1 d D U P A -1
C4 C -1.1215(12) 1.010(3) -0.4259(11) 0.050(5) Uani 0.0625 1 d D U P A -1
H4 H -1.227156 1.020794 -0.352163 0.060 Uiso 0.0625 1 calc R U P A -1
C5 C -1.1350(11) 1.014(3) -0.6173(10) 0.048(5) Uani 0.0625 1 d D U P A -1
H5 H -1.249928 1.026219 -0.674351 0.058 Uiso 0.0625 1 calc R U P A -1
C6 C -0.617(2) 0.957(7) -0.3606(19) 0.057(7) Uani 0.0625 1 d D U P A -1
H6A H -0.635826 0.920656 -0.230693 0.068 Uiso 0.0625 1 calc R U P A -1
H6AB H -0.558172 1.077548 -0.358892 0.068 Uiso 0.0625 1 calc R U P A -1
C7 C -0.483(6) 0.822(12) -0.448(10) 0.065(13) Uani 0.0625 1 d D U P A -1
H7A H -0.440083 0.853394 -0.572350 0.098 Uiso 0.0625 1 d R U P A -1
H7B H -0.552125 0.709345 -0.453819 0.098 Uiso 0.0625 1 d R U P A -1
H7C H -0.379443 0.806931 -0.365755 0.098 Uiso 0.0625 1 d R U P A -1


_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 1.956(16) 10_453 ?
Pt1 C1 1.956(16) 2_565 ?
Pt1 C1 1.956(16) . ?
Pt1 C1 1.956(16) 9_463 ?
Fe1 N2 1.9974 . ?
Fe1 N1 2.107(16) . ?
Fe1 N1 2.107(16) 10_353 ?
Fe1 N1 2.107(16) 2_575 ?
Fe1 N1 2.107(16) 9_373 ?
N1 C1 1.17(3) . ?
N2 C2 1.388(7) . ?
N2 C5 1.393(7) . ?
C2 C3 1.392(10) . ?
C2 H2 0.9500 . ?
C3 N3 1.389(9) . ?
C3 C6 1.502(11) . ?
N3 C4 1.393(9) . ?
C4 C5 1.391(10) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.541(11) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

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 10_453 2_565 ?
C1 Pt1 C1 90.000(1) 10_453 . ?
C1 Pt1 C1 90.0 2_565 . ?
C1 Pt1 C1 90.0 10_453 9_463 ?
C1 Pt1 C1 90.000(1) 2_565 9_463 ?
C1 Pt1 C1 180.0 . 9_463 ?
N2 Fe1 N1 86.785(1) . . ?
N2 Fe1 N1 92.8 . 10_353 ?
N1 Fe1 N1 90.0 . 10_353 ?
N2 Fe1 N1 87.2 . 2_575 ?
N1 Fe1 N1 90.000(1) . 2_575 ?
N1 Fe1 N1 180.0 10_353 2_575 ?
N2 Fe1 N1 93.215(1) . 9_373 ?
N1 Fe1 N1 180.0 . 9_373 ?
N1 Fe1 N1 90.000(1) 10_353 9_373 ?
N1 Fe1 N1 90.000(1) 2_575 9_373 ?
C1 N1 Fe1 180.0(12) . . ?
N1 C1 Pt1 180.0(13) . . ?
C2 N2 C5 120.0(5) . . ?
C2 N2 Fe1 120.1(3) . . ?
C5 N2 Fe1 119.9(3) . . ?
N2 C2 C3 120.1(6) . . ?
N2 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
N3 C3 C2 120.0(6) . . ?
N3 C3 C6 120.1(7) . . ?
C2 C3 C6 119.8(7) . . ?
C3 N3 C4 120.0(5) . . ?
C5 C4 N3 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
N3 C4 H4 120.0 . . ?
C4 C5 N2 119.9(6) . . ?
C4 C5 H5 120.0 . . ?
N2 C5 H5 120.0 . . ?
C3 C6 C7 117.3(12) . . ?
C3 C6 H6A 108.0 . . ?
C7 C6 H6A 108.0 . . ?
C3 C6 H6AB 108.0 . . ?
C7 C6 H6AB 108.0 . . ?
H6A C6 H6AB 107.2 . . ?
C6 C7 H7A 115.7 . . ?
C6 C7 H7B 103.6 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 108.9 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N2 C2 C3 0.0(3) . . . . ?
Fe1 N2 C2 C3 -179.19(16) . . . . ?
N2 C2 C3 N3 0.0(3) . . . . ?
N2 C2 C3 C6 180.0(3) . . . . ?
C2 C3 N3 C4 0.0(7) . . . . ?
C6 C3 N3 C4 -180.0(5) . . . . ?
C3 N3 C4 C5 0.0(10) . . . . ?
N3 C4 C5 N2 0.0(10) . . . . ?
C2 N2 C5 C4 0.0(7) . . . . ?
Fe1 N2 C5 C4 179.2(5) . . . . ?
N3 C3 C6 C7 139(5) . . . . ?
C2 C3 C6 C7 -41(5) . . . . ?

_refine_diff_density_max         1.496
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.218

# start Validation Reply Form
_vrf_PLAT088_ZNZ4272_3_80K_0m    
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.97 Note  
RESPONSE: Seriously disordered treatment increases parameters
;
# 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_ZNZ4272_3_246K_0m
_database_code_depnum_ccdc_archive 'CCDC 2059744'
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 Fe N6 Pt'
_chemical_formula_weight         463.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.3886 5.5592 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_H-M_alt        'P 4/m m m'
_space_group_name_Hall           '-P 4 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'

_cell_length_a                   7.4300(6)
_cell_length_b                   7.4300(6)
_cell_length_c                   7.3437(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     405.41(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    246(2)
_cell_measurement_reflns_used    2962
_cell_measurement_theta_min      5.18
_cell_measurement_theta_max      62.40

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_F_000             214
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    15.883
_shelx_estimated_absorpt_T_min   0.300
_shelx_estimated_absorpt_T_max   0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1322
_exptl_absorpt_correction_T_max  0.3144
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      246(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2961
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         5.179
_diffrn_reflns_theta_max         63.867
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             338
_reflns_number_gt                327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1065P)²+1.0733P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         338
_refine_ls_number_parameters     67
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1576
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.500000 0.500000 -1.000000 0.0590(6) Uani 1 16 d S TU P A .
Fe1 Fe -1.000000 1.000000 -1.000000 0.0605(12) Uani 1 16 d DS T P . .
N1 N -0.7974(17) 0.7974(17) -1.000000 0.068(3) Uani 1 4 d S TU P A .
C1 C -0.6860(17) 0.6860(17) -1.000000 0.060(3) Uani 1 4 d S TU P . .
N2 N -0.980000 0.998590 -0.725150 0.050 Uani 0.0625 1 d D U P A -1
C2 C -0.8124(11) 0.976(3) -0.6402(10) 0.053(5) Uani 0.0625 1 d D U P A -1
H2 H -0.708127 0.963622 -0.711479 0.064 Uiso 0.0625 1 calc R U P A -1
C3 C -0.7991(12) 0.973(3) -0.4512(10) 0.055(5) Uani 0.0625 1 d D U P A -1
N3 N -0.952900 0.992100 -0.342360 0.050 Uani 0.0625 1 d D U P A -1
C4 C -1.1208(13) 1.014(4) -0.4274(10) 0.051(5) Uani 0.0625 1 d D U P A -1
H4 H -1.225076 1.027083 -0.356056 0.061 Uiso 0.0625 1 calc R U P A -1
C5 C -1.1341(12) 1.018(3) -0.6161(9) 0.051(5) Uani 0.0625 1 d D U P A -1
H5 H -1.247256 1.032504 -0.671303 0.061 Uiso 0.0625 1 calc R U P A -1
C6 C -0.619(2) 0.949(7) -0.3620(18) 0.059(8) Uani 0.0625 1 d D U P A -1
H6A H -0.639082 0.898418 -0.240692 0.070 Uiso 0.0625 1 calc R U P A -1
H6AB H -0.566139 1.069126 -0.344920 0.070 Uiso 0.0625 1 calc R U P A -1
C7 C -0.479(6) 0.831(13) -0.460(9) 0.068(13) Uani 0.0625 1 d D U P A -1
H7A H -0.436225 0.862377 -0.584024 0.101 Uiso 0.0625 1 d R U P A -1
H7B H -0.548266 0.718328 -0.465493 0.101 Uiso 0.0625 1 d R U P A -1
H7C H -0.375585 0.815914 -0.377429 0.101 Uiso 0.0625 1 d R U P A -1


_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 1.954(18) . ?
Pt1 C1 1.954(18) 10_453 ?
Pt1 C1 1.954(18) 2_565 ?
Pt1 C1 1.954(18) 9_463 ?
Fe1 N2 2.0239 . ?
Fe1 N1 2.129(17) . ?
Fe1 N1 2.129(17) 10_353 ?
Fe1 N1 2.129(17) 2_575 ?
Fe1 N1 2.129(17) 9_373 ?
N1 C1 1.17(3) . ?
N2 C2 1.403(7) . ?
N2 C5 1.404(7) . ?
C2 C3 1.391(10) . ?
C2 H2 0.9400 . ?
C3 N3 1.402(9) . ?
C3 C6 1.500(11) . ?
N3 C4 1.405(9) . ?
C4 C5 1.390(10) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.539(11) . ?
C6 H6A 0.9800 . ?
C6 H6AB 0.9800 . ?
C7 H7A 0.9916 . ?
C7 H7B 0.9841 . ?
C7 H7C 0.9875 . ?

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 90.000(1) . 10_453 ?
C1 Pt1 C1 90.0 . 2_565 ?
C1 Pt1 C1 180.0 10_453 2_565 ?
C1 Pt1 C1 180.0 . 9_463 ?
C1 Pt1 C1 90.0 10_453 9_463 ?
C1 Pt1 C1 90.000(1) 2_565 9_463 ?
N2 Fe1 N1 86.814(1) . . ?
N2 Fe1 N1 92.766(1) . 10_353 ?
N1 Fe1 N1 90.0 . 10_353 ?
N2 Fe1 N1 87.234(1) . 2_575 ?
N1 Fe1 N1 90.0 . 2_575 ?
N1 Fe1 N1 180.0 10_353 2_575 ?
N2 Fe1 N1 93.186(1) . 9_373 ?
N1 Fe1 N1 180.0 . 9_373 ?
N1 Fe1 N1 90.0 10_353 9_373 ?
N1 Fe1 N1 90.0 2_575 9_373 ?
C1 N1 Fe1 180.0(13) . . ?
N1 C1 Pt1 180.0 . . ?
C2 N2 C5 118.8(5) . . ?
C2 N2 Fe1 120.6(3) . . ?
C5 N2 Fe1 120.5(3) . . ?
C3 C2 N2 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
N2 C2 H2 119.7 . . ?
C2 C3 N3 120.6(6) . . ?
C2 C3 C6 120.0(7) . . ?
N3 C3 C6 119.3(7) . . ?
C3 N3 C4 118.8(5) . . ?
C5 C4 N3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
N3 C4 H4 119.7 . . ?
C4 C5 N2 120.6(6) . . ?
C4 C5 H5 119.7 . . ?
N2 C5 H5 119.7 . . ?
C3 C6 C7 117.7(12) . . ?
C3 C6 H6A 107.9 . . ?
C7 C6 H6A 107.9 . . ?
C3 C6 H6AB 107.9 . . ?
C7 C6 H6AB 107.9 . . ?
H6A C6 H6AB 107.2 . . ?
C6 C7 H7A 120.9 . . ?
C6 C7 H7B 98.8 . . ?
H7A C7 H7B 109.3 . . ?
C6 C7 H7C 107.7 . . ?
H7A C7 H7C 109.9 . . ?
H7B C7 H7C 109.4 . . ?

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
C5 N2 C2 C3 0.0(3) . . . . ?
Fe1 N2 C2 C3 -179.20(16) . . . . ?
N2 C2 C3 N3 0.0(3) . . . . ?
N2 C2 C3 C6 -180.0(3) . . . . ?
C2 C3 N3 C4 0.0(7) . . . . ?
C6 C3 N3 C4 180.0(5) . . . . ?
C3 N3 C4 C5 0.0(9) . . . . ?
N3 C4 C5 N2 0.0(10) . . . . ?
C2 N2 C5 C4 0.0(7) . . . . ?
Fe1 N2 C5 C4 179.2(5) . . . . ?
C2 C3 C6 C7 -33(5) . . . . ?
N3 C3 C6 C7 147(5) . . . . ?

_refine_diff_density_max         1.305
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.244


# start Validation Reply Form
_vrf_PLAT088_ZNZ4272_3_246K_0m   
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.09 Note  
RESPONSE: Seriously disordered treatment increases parameters
;
# 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_ZNZ4272_3_273K_0m
_database_code_depnum_ccdc_archive 'CCDC 2059745'
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H8 Fe N6 Pt'
_chemical_formula_weight         463.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.3886 5.5592 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_H-M_alt        'P 4/m m m'
_space_group_name_Hall           '-P 4 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'

_cell_length_a                   7.4379(9)
_cell_length_b                   7.4379(9)
_cell_length_c                   7.3721(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     407.84(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2878
_cell_measurement_theta_min      5.17
_cell_measurement_theta_max      62.23

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_F_000             214
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    15.788
_shelx_estimated_absorpt_T_min   0.301
_shelx_estimated_absorpt_T_max   0.301
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3331
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         5.174
_diffrn_reflns_theta_max         63.473
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             339
_reflns_number_gt                332
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1065P)²+1.0733P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         339
_refine_ls_number_parameters     67
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.500000 0.500000 -1.000000 0.0550(5) Uani 1 16 d S TU P A .
Fe1 Fe -1.000000 1.000000 -1.000000 0.0569(10) Uani 1 16 d DS T P . .
N1 N -0.7981(15) 0.7981(15) -1.000000 0.068(3) Uani 1 4 d S TU P A .
C1 C -0.6868(14) 0.6868(14) -1.000000 0.059(3) Uani 1 4 d S TU P . .
N2 N -0.980000 0.998590 -0.725150 0.050 Uani 0.0625 1 d D U P A -1
C2 C -0.8123(11) 0.979(3) -0.6397(10) 0.054(5) Uani 0.0625 1 d D U P A -1
H2 H -0.708972 0.967491 -0.709829 0.064 Uiso 0.0625 1 calc R U P A -1
C3 C -0.7989(12) 0.975(3) -0.4515(10) 0.054(5) Uani 0.0625 1 d D U P A -1
N3 N -0.952900 0.992100 -0.342360 0.050 Uani 0.0625 1 d D U P A -1
C4 C -1.1211(12) 1.012(3) -0.4278(10) 0.050(5) Uani 0.0625 1 d D U P A -1
H4 H -1.224404 1.023285 -0.357650 0.060 Uiso 0.0625 1 calc R U P A -1
C5 C -1.1344(11) 1.015(3) -0.6158(9) 0.049(5) Uani 0.0625 1 d D U P A -1
H5 H -1.246526 1.028587 -0.670063 0.059 Uiso 0.0625 1 calc R U P A -1
C6 C -0.619(2) 0.954(6) -0.3628(18) 0.058(7) Uani 0.0625 1 d D U P A -1
H6A H -0.638085 0.911037 -0.240134 0.070 Uiso 0.0625 1 calc R U P A -1
H6AB H -0.564168 1.072267 -0.353485 0.070 Uiso 0.0625 1 calc R U P A -1
C7 C -0.482(6) 0.828(12) -0.455(9) 0.069(13) Uani 0.0625 1 d D U P A -1
H7A H -0.439100 0.859019 -0.578806 0.103 Uiso 0.0625 1 d R U P A -1
H7B H -0.551141 0.714970 -0.460275 0.103 Uiso 0.0625 1 d R U P A -1
H7C H -0.378460 0.812556 -0.372211 0.103 Uiso 0.0625 1 d R U P A -1


_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 1.965(15) 10_453 ?
Pt1 C1 1.965(15) 2_565 ?
Pt1 C1 1.965(15) 9_463 ?
Pt1 C1 1.965(15) . ?
Fe1 N2 2.0317 . ?
Fe1 N1 2.123(15) . ?
Fe1 N1 2.123(15) 10_353 ?
Fe1 N1 2.123(15) 2_575 ?
Fe1 N1 2.123(15) 9_373 ?
N1 C1 1.17(2) . ?
N2 C2 1.405(7) . ?
N2 C5 1.409(7) . ?
C2 C3 1.391(10) . ?
C2 H2 0.9300 . ?
C3 N3 1.405(9) . ?
C3 C6 1.501(11) . ?
N3 C4 1.409(9) . ?
C4 C5 1.390(10) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.541(11) . ?
C6 H6A 0.9700 . ?
C6 H6AB 0.9700 . ?
C7 H7A 0.9950 . ?
C7 H7B 0.9852 . ?
C7 H7C 0.9896 . ?

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 10_453 2_565 ?
C1 Pt1 C1 90.0 10_453 9_463 ?
C1 Pt1 C1 90.000(1) 2_565 9_463 ?
C1 Pt1 C1 90.0 10_453 . ?
C1 Pt1 C1 90.0 2_565 . ?
C1 Pt1 C1 180.0 9_463 . ?
N2 Fe1 N1 86.8 . . ?
N2 Fe1 N1 92.758(1) . 10_353 ?
N1 Fe1 N1 90.0 . 10_353 ?
N2 Fe1 N1 87.242(1) . 2_575 ?
N1 Fe1 N1 90.0 . 2_575 ?
N1 Fe1 N1 180.0 10_353 2_575 ?
N2 Fe1 N1 93.2 . 9_373 ?
N1 Fe1 N1 180.0 . 9_373 ?
N1 Fe1 N1 90.0 10_353 9_373 ?
N1 Fe1 N1 90.0 2_575 9_373 ?
C1 N1 Fe1 180.0(12) . . ?
N1 C1 Pt1 180.0(12) . . ?
C2 N2 C5 118.5(5) . . ?
C2 N2 Fe1 120.8(3) . . ?
C5 N2 Fe1 120.7(3) . . ?
C3 C2 N2 120.8(6) . . ?
C3 C2 H2 119.6 . . ?
N2 C2 H2 119.6 . . ?
C2 C3 N3 120.8(6) . . ?
C2 C3 C6 120.0(7) . . ?
N3 C3 C6 119.2(7) . . ?
C3 N3 C4 118.5(5) . . ?
C5 C4 N3 120.7(6) . . ?
C5 C4 H4 119.6 . . ?
N3 C4 H4 119.6 . . ?
C4 C5 N2 120.7(6) . . ?
C4 C5 H5 119.6 . . ?
N2 C5 H5 119.6 . . ?
C3 C6 C7 117.5(12) . . ?
C3 C6 H6A 107.9 . . ?
C7 C6 H6A 107.9 . . ?
C3 C6 H6AB 107.9 . . ?
C7 C6 H6AB 107.9 . . ?
H6A C6 H6AB 107.2 . . ?
C6 C7 H7A 118.3 . . ?
C6 C7 H7B 101.2 . . ?
H7A C7 H7B 109.2 . . ?
C6 C7 H7C 108.2 . . ?
H7A C7 H7C 110.0 . . ?
H7B C7 H7C 109.4 . . ?

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
C5 N2 C2 C3 0.0(3) . . . . ?
Fe1 N2 C2 C3 -179.20(16) . . . . ?
N2 C2 C3 N3 0.0(3) . . . . ?
N2 C2 C3 C6 180.0(3) . . . . ?
C2 C3 N3 C4 0.0(7) . . . . ?
C6 C3 N3 C4 180.0(5) . . . . ?
C3 N3 C4 C5 0.0(9) . . . . ?
N3 C4 C5 N2 0.0(10) . . . . ?
C2 N2 C5 C4 0.0(7) . . . . ?
Fe1 N2 C5 C4 179.2(5) . . . . ?
C2 C3 C6 C7 -37(5) . . . . ?
N3 C3 C6 C7 143(5) . . . . ?

_refine_diff_density_max         1.586
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.347

# start Validation Reply Form
_vrf_PLAT088_ZNZ4272_3_273K_0m   
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.10 Note  
RESPONSE: Seriously disordered treatment increases parameters
;
# 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_ZNZ4272_1_100K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2059750'
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C14 H12 Fe N8 O2 Pt'
_chemical_formula_moiety         ?
_chemical_formula_weight         575.26
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.8746(14)
_cell_length_b                   7.2176(5)
_cell_length_c                   7.1174(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.185(4)
_cell_angle_gamma                90
_cell_volume                     872.37(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3768
_cell_measurement_theta_min      4.5305
_cell_measurement_theta_max      56.689
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    14.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1333
_exptl_absorpt_correction_T_max  0.3055
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.316
_shelx_estimated_absorpt_T_max   0.316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.69
_diffrn_source_current           2.86
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            4858
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_theta_min         4.530
_diffrn_reflns_theta_max         56.731
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             952
_reflns_number_gt                854
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker BIS V6.2.9/2018-03-17'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0872P)²+68.7296P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         952
_refine_ls_number_parameters     75
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.2248
_refine_ls_wR_factor_gt          0.2150
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.114
_refine_diff_density_min         -4.449
_refine_diff_density_rms         0.339
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.3886 5.5592 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
C1_1 C 0.3361(16) 0.500000 0.245(3) 0.061(6) Uani 1 2 d S T P . .
H1_1 H 0.358907 0.500000 0.140494 0.074 Uiso 1 2 calc R U P . .
C2_1 C 0.2554(16) 0.500000 0.200(4) 0.067(7) Uani 1 2 d S T P . .
H2_1 H 0.224069 0.500000 0.065119 0.081 Uiso 1 2 calc R U P . .
C3_1 C 0.2662(15) 0.500000 0.521(4) 0.056(6) Uani 1 2 d S T P . .
C4_1 C 0.3487(16) 0.500000 0.574(4) 0.056(6) Uani 1 2 d S T P . .
H4_1 H 0.379696 0.500000 0.709359 0.068 Uiso 1 2 calc R U P . .
C5_1 C 0.5038(10) 0.807(2) 0.808(2) 0.052(4) Uani 1 1 d . . . . .
C6_1 C 0.1501(15) 0.500000 0.617(4) 0.060(6) Uani 1 2 d S T P . .
H6A_1 H 0.134329 0.500000 0.737343 0.090 Uiso 1 2 calc R U P . .
H6B_1 H 0.129213 0.610863 0.538992 0.090 Uiso 0.5 1 calc R U P . .
H6C_1 H 0.129213 0.389137 0.538992 0.090 Uiso 0.5 1 calc R U P . .
Fe1_1 Fe 0.500000 0.500000 0.500000 0.0480(11) Uani 1 4 d S T P . .
N1_1 N 0.3830(13) 0.500000 0.433(3) 0.053(5) Uani 1 2 d S T P . .
N2_1 N 0.2192(13) 0.500000 0.338(3) 0.065(6) Uani 1 2 d S T P . .
N3_1 N 0.5051(8) 0.6877(19) 0.6963(16) 0.049(3) Uani 1 1 d . . . . .
O1_1 O 0.2360(10) 0.500000 0.672(2) 0.058(4) Uani 1 2 d S T P . .
Pt1_1 Pt 0.500000 1.000000 1.000000 0.0536(6) Uani 1 4 d S T P . .


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
C1_1 N1_1 1.34(3) . ?
C1_1 C2_1 1.38(4) . ?
C2_1 N2_1 1.33(3) . ?
C3_1 N2_1 1.31(3) . ?
C3_1 O1_1 1.34(3) . ?
C3_1 C4_1 1.40(4) . ?
C4_1 N1_1 1.33(3) . ?
C5_1 N3_1 1.18(2) . ?
C5_1 Pt1_1 1.966(16) . ?
C6_1 O1_1 1.46(3) . ?
Fe1_1 N3_1 1.928(13) 5_666 ?
Fe1_1 N3_1 1.928(13) 6_565 ?
Fe1_1 N3_1 1.928(13) 2_656 ?
Fe1_1 N3_1 1.928(13) . ?
Fe1_1 N1_1 2.00(2) . ?
Fe1_1 N1_1 2.00(2) 5_666 ?

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
N1_1 C1_1 C2_1 121(2) . . ?
N2_1 C2_1 C1_1 123(2) . . ?
N2_1 C3_1 O1_1 120(2) . . ?
N2_1 C3_1 C4_1 124(2) . . ?
O1_1 C3_1 C4_1 116(2) . . ?
N1_1 C4_1 C3_1 119(2) . . ?
N3_1 C5_1 Pt1_1 177.7(14) . . ?
N3_1 Fe1_1 N3_1 90.7(7) 5_666 6_565 ?
N3_1 Fe1_1 N3_1 89.3(7) 5_666 2_656 ?
N3_1 Fe1_1 N3_1 180.0 6_565 2_656 ?
N3_1 Fe1_1 N3_1 180.0 5_666 . ?
N3_1 Fe1_1 N3_1 89.3(7) 6_565 . ?
N3_1 Fe1_1 N3_1 90.7(7) 2_656 . ?
N3_1 Fe1_1 N1_1 91.1(5) 5_666 . ?
N3_1 Fe1_1 N1_1 88.9(5) 6_565 . ?
N3_1 Fe1_1 N1_1 91.1(5) 2_656 . ?
N3_1 Fe1_1 N1_1 88.9(5) . . ?
N3_1 Fe1_1 N1_1 88.9(5) 5_666 5_666 ?
N3_1 Fe1_1 N1_1 91.1(5) 6_565 5_666 ?
N3_1 Fe1_1 N1_1 88.9(5) 2_656 5_666 ?
N3_1 Fe1_1 N1_1 91.1(5) . 5_666 ?
N1_1 Fe1_1 N1_1 180.0 . 5_666 ?
C4_1 N1_1 C1_1 118(2) . . ?
C4_1 N1_1 Fe1_1 121.1(17) . . ?
C1_1 N1_1 Fe1_1 121.3(15) . . ?
C3_1 N2_1 C2_1 115(2) . . ?
C5_1 N3_1 Fe1_1 175.6(14) . . ?
C3_1 O1_1 C6_1 116.0(18) . . ?
C5_1 Pt1_1 C5_1 180.0(10) . 5_677 ?
C5_1 Pt1_1 C5_1 89.9(9) . 6_575 ?
C5_1 Pt1_1 C5_1 90.1(9) 5_677 6_575 ?
C5_1 Pt1_1 C5_1 90.1(9) . 2_657 ?
C5_1 Pt1_1 C5_1 89.9(9) 5_677 2_657 ?
C5_1 Pt1_1 C5_1 180.0 6_575 2_657 ?

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2059747'
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 Fe N8 O2 Pd'
_chemical_formula_sum            'C14 H12 Fe N8 O2 Pd'
_chemical_formula_weight         486.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   7.3053(7)
_cell_length_b                   7.4566(7)
_cell_length_c                   16.3514(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.917(4)
_cell_angle_gamma                90
_cell_volume                     888.62(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1222
_cell_measurement_theta_min      3.91
_cell_measurement_theta_max      25.28

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.855
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5025
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.004
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1619
_reflns_number_gt                1131
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0123P)²+0.2329P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1619
_refine_ls_number_parameters     120
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5642(7) 0.5214(6) 0.7677(3) 0.0114(12) Uani 1 1 d . . . . .
C2 C 0.9373(7) 0.9020(7) 0.7344(3) 0.0108(12) Uani 1 1 d . U . . .
C3 C -0.0216(7) 0.2453(6) 0.9861(3) 0.0206(13) Uani 1 1 d . . . . .
C4 C 0.0145(6) 0.2342(7) 0.9034(3) 0.0193(12) Uani 1 1 d . . . . .
H4 H -0.0843 0.2427 0.8627 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3158(7) 0.1950(8) 0.9415(3) 0.0298(14) Uani 1 1 d . . . . .
H5 H 0.4396 0.1801 0.9284 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2755(7) 0.1986(9) 1.0214(3) 0.0423(16) Uani 1 1 d . . . . .
H6 H 0.3726 0.1804 1.0622 0.051 Uiso 1 1 calc R U . . .
C7 C -0.2304(7) 0.3021(9) 1.0882(3) 0.0352(14) Uani 1 1 d . . . . .
H7A H -0.2188 0.1868 1.1168 0.053 Uiso 1 1 calc R U . . .
H7B H -0.3548 0.3492 1.0921 0.053 Uiso 1 1 calc R U . . .
H7C H -0.1412 0.3872 1.1134 0.053 Uiso 1 1 calc R U . . .
Fe1 Fe 0.2500 0.21192(15) 0.7500 0.0090(2) Uani 1 2 d S T P . .
N1 N 0.4544(6) 0.4129(5) 0.7735(3) 0.0152(10) Uani 1 1 d . . . . .
N2 N 1.0434(6) 1.0114(5) 0.7280(3) 0.0144(10) Uani 1 1 d . . . . .
N3 N 0.1058(6) 0.2264(7) 1.0459(2) 0.0319(11) Uani 1 1 d . . . . .
N4 N 0.1835(5) 0.2120(6) 0.8805(2) 0.0167(8) Uani 1 1 d . . . . .
O1 O -0.1958(4) 0.2772(5) 1.00276(19) 0.0327(9) Uani 1 1 d . . . . .
Pd1 Pd 0.7500 0.71186(9) 0.7500 0.00894(15) Uani 1 2 d S 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
C1 N1 1.148(6) . ?
C1 Pd1 1.999(5) . ?
C2 N2 1.136(6) . ?
C2 Pd1 1.999(5) . ?
C3 N3 1.310(6) . ?
C3 O1 1.341(5) . ?
C3 C4 1.398(6) . ?
C4 N4 1.324(5) . ?
C4 H4 0.9500 . ?
C5 N4 1.346(6) . ?
C5 C6 1.359(7) . ?
C5 H5 0.9500 . ?
C6 N3 1.345(6) . ?
C6 H6 0.9500 . ?
C7 O1 1.448(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
Fe1 N1 2.132(4) . ?
Fe1 N1 2.132(4) 2_556 ?
Fe1 N2 2.137(4) 1_445 ?
Fe1 N2 2.137(4) 2_646 ?
Fe1 N4 2.221(4) . ?
Fe1 N4 2.221(4) 2_556 ?
N2 Fe1 2.137(4) 1_665 ?
Pd1 C2 1.999(5) 2_656 ?
Pd1 C1 1.999(5) 2_656 ?

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
N1 C1 Pd1 176.3(4) . . ?
N2 C2 Pd1 177.9(4) . . ?
N3 C3 O1 120.2(4) . . ?
N3 C3 C4 123.0(5) . . ?
O1 C3 C4 116.8(4) . . ?
N4 C4 C3 121.5(4) . . ?
N4 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
N4 C5 C6 121.2(5) . . ?
N4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
N3 C6 C5 123.6(5) . . ?
N3 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 Fe1 N1 90.7(2) . 2_556 ?
N1 Fe1 N2 179.18(19) . 1_445 ?
N1 Fe1 N2 89.06(13) 2_556 1_445 ?
N1 Fe1 N2 89.06(13) . 2_646 ?
N1 Fe1 N2 179.18(19) 2_556 2_646 ?
N2 Fe1 N2 91.2(2) 1_445 2_646 ?
N1 Fe1 N4 91.32(15) . . ?
N1 Fe1 N4 88.66(15) 2_556 . ?
N2 Fe1 N4 87.91(15) 1_445 . ?
N2 Fe1 N4 92.12(15) 2_646 . ?
N1 Fe1 N4 88.66(15) . 2_556 ?
N1 Fe1 N4 91.31(15) 2_556 2_556 ?
N2 Fe1 N4 92.12(16) 1_445 2_556 ?
N2 Fe1 N4 87.91(15) 2_646 2_556 ?
N4 Fe1 N4 180.0(2) . 2_556 ?
C1 N1 Fe1 164.9(4) . . ?
C2 N2 Fe1 165.0(4) . 1_665 ?
C3 N3 C6 114.6(4) . . ?
C4 N4 C5 116.0(4) . . ?
C4 N4 Fe1 122.7(3) . . ?
C5 N4 Fe1 121.2(3) . . ?
C3 O1 C7 116.7(4) . . ?
C2 Pd1 C2 89.6(3) . 2_656 ?
C2 Pd1 C1 179.0(2) . . ?
C2 Pd1 C1 90.45(16) 2_656 . ?
C2 Pd1 C1 90.45(16) . 2_656 ?
C2 Pd1 C1 179.0(2) 2_656 2_656 ?
C1 Pd1 C1 89.5(3) . 2_656 ?

_refine_diff_density_max         0.591
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_ZNZ4272_2_100K_0m_5
_database_code_depnum_ccdc_archive 'CCDC 2059746'
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H12 Fe N8 O2 Pd'
_chemical_formula_weight         486.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0822(10)
_cell_length_b                   7.2506(9)
_cell_length_c                   9.3076(13)
_cell_angle_alpha                107.941(8)
_cell_angle_beta                 111.972(8)
_cell_angle_gamma                90.161(8)
_cell_volume                     417.89(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3816
_cell_measurement_theta_min      4.73
_cell_measurement_theta_max      59.40

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_F_000             240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    10.884
_shelx_estimated_absorpt_T_min   0.409
_shelx_estimated_absorpt_T_max   0.409
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1652
_diffrn_reflns_av_unetI/netI     0.0958
_diffrn_reflns_av_R_equivalents  0.1321
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.727
_diffrn_reflns_theta_max         59.870
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             1652
_reflns_number_gt                1107
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1652
_refine_ls_number_parameters     123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.2259
_refine_ls_wR_factor_gt          0.2092
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.375(3) 0.138(4) 0.298(3) 0.044(5) Uani 1 1 d . . . . .
H1_1 H 0.441598 0.109173 0.223128 0.053 Uiso 1 1 calc R U . . .
C2_1 C 0.090(3) 0.131(4) 0.352(3) 0.045(5) Uani 1 1 d . . . . .
H2_1 H -0.054909 0.103386 0.314630 0.054 Uiso 1 1 calc R U . . .
C3_1 C 0.203(3) 0.203(4) 0.516(3) 0.047(5) Uani 1 1 d . . . . .
H3_1 H 0.136997 0.217426 0.589624 0.057 Uiso 1 1 calc R U . . .
C4_1 C 0.493(3) 0.226(3) 0.469(3) 0.040(5) Uani 1 1 d . . . . .
C5_1 C 0.704(3) 0.311(3) 0.021(3) 0.035(5) Uani 1 1 d . . . . .
C6_1 C 0.292(4) 0.300(3) -0.025(3) 0.043(6) Uani 1 1 d . . . . .
C7_1 C 0.811(3) 0.384(4) 0.684(3) 0.046(5) Uani 1 1 d . . . . .
H7A_1 H 0.958295 0.388201 0.707639 0.070 Uiso 1 1 calc R U . . .
H7B_1 H 0.777987 0.318819 0.751380 0.070 Uiso 1 1 calc R U . . .
H7C_1 H 0.776259 0.517708 0.710373 0.070 Uiso 1 1 calc R U . . .
Fe1_1 Fe 0.000000 0.000000 0.000000 0.0343(9) Uani 1 2 d S . P . .
N1_1 N 0.171(2) 0.096(3) 0.241(2) 0.043(4) Uani 1 1 d . . . . .
N2_1 N 0.413(3) 0.257(3) 0.578(2) 0.046(5) Uani 1 1 d . . . . .
N3_1 N 0.819(3) 0.197(3) 0.024(3) 0.036(4) Uani 1 1 d . . . . .
N4_1 N 0.177(3) 0.181(3) -0.028(3) 0.041(5) Uani 1 1 d . . . . .
O1_1 O 0.6945(19) 0.277(2) 0.5123(17) 0.046(4) Uani 1 1 d . . . . .
Pd1_1 Pd 0.500000 0.500000 0.000000 0.0400(7) Uani 1 2 d S . 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
C1_1 N1_1 1.34(2) . ?
C1_1 C4_1 1.42(3) . ?
C2_1 N1_1 1.32(3) . ?
C2_1 C3_1 1.36(3) . ?
C3_1 N2_1 1.38(3) . ?
C4_1 N2_1 1.30(2) . ?
C4_1 O1_1 1.34(2) . ?
C5_1 N3_1 1.16(3) . ?
C5_1 Pd1_1 2.00(2) . ?
C6_1 N4_1 1.17(4) . ?
C6_1 Pd1_1 1.96(3) . ?
C7_1 O1_1 1.45(2) . ?
Fe1_1 N3_1 1.94(2) 2_655 ?
Fe1_1 N3_1 1.94(2) 1_455 ?
Fe1_1 N4_1 1.95(2) 2 ?
Fe1_1 N4_1 1.95(2) . ?
Fe1_1 N1_1 1.997(17) . ?
Fe1_1 N1_1 1.997(17) 2 ?

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
N1_1 C1_1 C4_1 120.4(18) . . ?
N1_1 C2_1 C3_1 123.1(18) . . ?
C2_1 C3_1 N2_1 121.4(19) . . ?
N2_1 C4_1 O1_1 121.5(18) . . ?
N2_1 C4_1 C1_1 122.6(18) . . ?
O1_1 C4_1 C1_1 115.9(17) . . ?
N3_1 C5_1 Pd1_1 176(2) . . ?
N4_1 C6_1 Pd1_1 175(2) . . ?
N3_1 Fe1_1 N3_1 180.0(18) 2_655 1_455 ?
N3_1 Fe1_1 N4_1 89.8(5) 2_655 2 ?
N3_1 Fe1_1 N4_1 90.2(5) 1_455 2 ?
N3_1 Fe1_1 N4_1 90.2(5) 2_655 . ?
N3_1 Fe1_1 N4_1 89.8(5) 1_455 . ?
N4_1 Fe1_1 N4_1 180.0 2 . ?
N3_1 Fe1_1 N1_1 88.3(8) 2_655 . ?
N3_1 Fe1_1 N1_1 91.7(8) 1_455 . ?
N4_1 Fe1_1 N1_1 90.9(9) 2 . ?
N4_1 Fe1_1 N1_1 89.1(9) . . ?
N3_1 Fe1_1 N1_1 91.7(8) 2_655 2 ?
N3_1 Fe1_1 N1_1 88.3(8) 1_455 2 ?
N4_1 Fe1_1 N1_1 89.1(9) 2 2 ?
N4_1 Fe1_1 N1_1 90.9(9) . 2 ?
N1_1 Fe1_1 N1_1 180.0 . 2 ?
C2_1 N1_1 C1_1 116.8(17) . . ?
C2_1 N1_1 Fe1_1 122.4(13) . . ?
C1_1 N1_1 Fe1_1 120.8(14) . . ?
C4_1 N2_1 C3_1 115.5(18) . . ?
C5_1 N3_1 Fe1_1 173(2) . 1_655 ?
C6_1 N4_1 Fe1_1 172(2) . . ?
C4_1 O1_1 C7_1 116.0(15) . . ?
C6_1 Pd1_1 C6_1 180.0(9) . 2_665 ?
C6_1 Pd1_1 C5_1 89.4(6) . . ?
C6_1 Pd1_1 C5_1 90.6(6) 2_665 . ?
C6_1 Pd1_1 C5_1 90.6(6) . 2_665 ?
C6_1 Pd1_1 C5_1 89.4(6) 2_665 2_665 ?
C5_1 Pd1_1 C5_1 180.0 . 2_665 ?

_refine_diff_density_max         2.025
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.299

####################################################################### 
# 
# 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_C2m_a
_database_code_depnum_ccdc_archive 'CCDC 2059748'
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H12 Fe N8 O2 Pd'
_chemical_formula_weight         486.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.495(3)
_cell_length_b                   7.4481(12)
_cell_length_c                   7.3114(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.996(13)
_cell_angle_gamma                90
_cell_volume                     889.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    186(2)
_cell_measurement_reflns_used    3339
_cell_measurement_theta_min      4.71
_cell_measurement_theta_max      55.25

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    10.227
_shelx_estimated_absorpt_T_min   0.428
_shelx_estimated_absorpt_T_max   0.428
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      186(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1673
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.711
_diffrn_reflns_theta_max         56.026
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             931
_reflns_number_gt                702
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0877P)²+15.6863P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         931
_refine_ls_number_parameters     76
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0820
_refine_ls_wR_factor_ref         0.2300
_refine_ls_wR_factor_gt          0.2207
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.500000 0.000000 0.500000 0.0721(8) Uani 1 4 d S TU P . .
O1 O 0.2467(6) 0.500000 0.3016(15) 0.084(3) Uani 1 2 d S TU P . .
N1 N 0.5218(5) 0.2987(17) 0.8160(11) 0.076(3) Uani 1 1 d . U . . .
C1 C 0.5155(6) 0.189(2) 0.7007(13) 0.072(3) Uani 1 1 d . U . . .
Fe1 Fe 0.500000 0.500000 1.000000 0.0678(11) Uani 1 4 d S T P . .
C3 C 0.2639(9) 0.500000 0.494(2) 0.077(3) Uani 1 2 d S TU P . .
N3 N 0.2045(8) 0.500000 0.5602(19) 0.088(3) Uani 1 2 d S TU P . .
N2 N 0.3698(7) 0.500000 0.8035(17) 0.081(3) Uani 1 2 d S TU P . .
C2 C 0.3465(9) 0.500000 0.6115(19) 0.074(3) Uani 1 2 d S TU P . .
H2 H 0.386654 0.500000 0.551960 0.088 Uiso 1 2 calc R U P . .
C6 C 0.3087(10) 0.500000 0.875(2) 0.095(4) Uani 1 2 d S TU P . .
H6 H 0.321809 0.500000 1.012934 0.114 Uiso 1 2 calc R U P . .
C5 C 0.1591(11) 0.500000 0.181(2) 0.104(6) Uani 1 2 d S TU P . .
H5A H 0.135805 0.381510 0.187369 0.155 Uiso 0.5 1 calc R U P A -1
H5B H 0.152079 0.527435 0.044829 0.155 Uiso 0.5 1 calc R U P A -1
H5C H 0.130902 0.591054 0.230316 0.155 Uiso 0.5 1 calc R U P A -1
C4 C 0.2292(11) 0.500000 0.755(2) 0.097(4) Uani 1 2 d S TU P . .
H4 H 0.188570 0.500000 0.813643 0.117 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 1.978(13) 5_656 ?
Pd1 C1 1.978(13) . ?
Pd1 C1 1.978(13) 6 ?
Pd1 C1 1.978(13) 2_656 ?
O1 C3 1.330(17) . ?
O1 C5 1.469(19) . ?
N1 C1 1.153(17) . ?
N1 Fe1 2.138(10) . ?
Fe1 N2 2.215(12) . ?
Fe1 N2 2.215(12) 5_667 ?
C3 N3 1.294(19) . ?
C3 C2 1.39(2) . ?
N3 C4 1.335(19) . ?
N2 C2 1.314(17) . ?
N2 C6 1.349(19) . ?
C6 C4 1.35(2) . ?

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 5_656 . ?
C1 Pd1 C1 89.5(7) 5_656 6 ?
C1 Pd1 C1 90.5(7) . 6 ?
C1 Pd1 C1 90.5(7) 5_656 2_656 ?
C1 Pd1 C1 89.5(7) . 2_656 ?
C1 Pd1 C1 180.0 6 2_656 ?
C3 O1 C5 115.3(12) . . ?
C1 N1 Fe1 165.3(7) . . ?
N1 C1 Pd1 177.8(8) . . ?
N1 Fe1 N1 180.0(3) . 5_667 ?
N1 Fe1 N1 89.1(6) . 6_565 ?
N1 Fe1 N1 90.9(6) 5_667 6_565 ?
N1 Fe1 N1 90.9(6) . 2_657 ?
N1 Fe1 N1 89.1(6) 5_667 2_657 ?
N1 Fe1 N1 180.0 6_565 2_657 ?
N1 Fe1 N2 88.0(3) . . ?
N1 Fe1 N2 92.0(3) 5_667 . ?
N1 Fe1 N2 88.0(3) 6_565 . ?
N1 Fe1 N2 92.0(3) 2_657 . ?
N1 Fe1 N2 92.0(3) . 5_667 ?
N1 Fe1 N2 88.0(3) 5_667 5_667 ?
N1 Fe1 N2 92.0(3) 6_565 5_667 ?
N1 Fe1 N2 88.0(3) 2_657 5_667 ?
N2 Fe1 N2 180.0 . 5_667 ?
N3 C3 O1 119.2(13) . . ?
N3 C3 C2 124.4(13) . . ?
O1 C3 C2 116.4(12) . . ?
C3 N3 C4 113.8(13) . . ?
C2 N2 C6 115.4(13) . . ?
C2 N2 Fe1 123.1(9) . . ?
C6 N2 Fe1 121.5(10) . . ?
N2 C2 C3 121.0(13) . . ?
N2 C6 C4 121.6(14) . . ?
N3 C4 C6 123.8(16) . . ?

_refine_diff_density_max         2.423
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.170

####################################################################### 
# 
# 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_ZNZ4272_2_273K_0m_4_a
_database_code_depnum_ccdc_archive 'CCDC 2059749'
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C14 H12 Fe N8 O2 Pd'
_chemical_formula_moiety         ?
_chemical_formula_weight         486.57
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.639(2)
_cell_length_b                   7.4328(10)
_cell_length_c                   7.3645(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.368(5)
_cell_angle_gamma                90
_cell_volume                     899.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4178
_cell_measurement_theta_min      4.684
_cell_measurement_theta_max      62.671
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    10.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.190644
_exptl_absorpt_correction_T_max  0.314527
_exptl_absorpt_process_details   
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.431
_shelx_estimated_absorpt_T_max   0.431
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      273(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.71
_diffrn_source_current           2.86
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            1185
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_theta_min         4.684
_diffrn_reflns_theta_max         63.751
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1185
_reflns_number_gt                1041
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker BIS V6.2.9/2018-03-17'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1343P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1185
_refine_ls_number_parameters     77
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1918
_refine_ls_wR_factor_gt          0.1843
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.213
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.314
_refine_diff_density_min         -1.942
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0052(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0375 3.1039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.000000 0.500000 0.0475(4) Uani 1 4 d S TU P . .
O1 O 0.2439(3) 0.500000 0.3058(10) 0.0810(16) Uani 1 2 d S TU P . .
N1 N 0.5204(3) 0.2983(6) 0.8143(7) 0.0553(10) Uani 1 1 d . U . . .
C1 C 0.5152(3) 0.1900(7) 0.7018(7) 0.0503(11) Uani 1 1 d . U . . .
Fe1 Fe 0.500000 0.500000 1.000000 0.0453(4) Uani 1 4 d S T P . .
C3 C 0.2622(5) 0.500000 0.4990(11) 0.0702(18) Uani 1 2 d S TU P . .
N3 N 0.2048(6) 0.500000 0.5643(13) 0.095(2) Uani 1 2 d S TU P . .
N2 N 0.3688(4) 0.500000 0.8074(9) 0.0603(13) Uani 1 2 d S TU P . .
C2 C 0.3450(5) 0.500000 0.6153(11) 0.0635(16) Uani 1 2 d S TU P . .
H2 H 0.383733 0.500000 0.556841 0.076 Uiso 1 2 calc R U P . .
C6 C 0.3109(6) 0.500000 0.8810(17) 0.085(2) Uani 1 2 d S TU P . .
H6 H 0.324581 0.500000 1.015435 0.102 Uiso 1 2 calc R U P . .
C5 C 0.1592(5) 0.500000 0.1843(13) 0.088(3) Uani 1 2 d S TU P . .
H5A H 0.137558 0.380762 0.179043 0.133 Uiso 0.5 1 calc R U P A -1
H5B H 0.153061 0.538222 0.055234 0.133 Uiso 0.5 1 calc R U P A -1
H5C H 0.130244 0.581015 0.237455 0.133 Uiso 0.5 1 calc R U P A -1
C4 C 0.2321(8) 0.500000 0.7617(16) 0.104(3) Uani 1 2 d S TU P . .
H4 H 0.193214 0.500000 0.819653 0.124 Uiso 1 2 calc R U P . .


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 1.996(5) 5_656 ?
Pd1 C1 1.996(5) 6 ?
Pd1 C1 1.996(5) 2_656 ?
Pd1 C1 1.996(5) . ?
O1 C3 1.340(10) . ?
O1 C5 1.434(10) . ?
N1 C1 1.135(8) . ?
N1 Fe1 2.146(4) . ?
Fe1 N2 2.231(6) . ?
Fe1 N2 2.231(6) 5_667 ?
C3 N3 1.271(11) . ?
C3 C2 1.398(11) . ?
N3 C4 1.354(13) . ?
N2 C6 1.318(9) . ?
N2 C2 1.322(10) . ?
C6 C4 1.348(14) . ?

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 89.9(3) 5_656 6 ?
C1 Pd1 C1 90.1(3) 5_656 2_656 ?
C1 Pd1 C1 180.0 6 2_656 ?
C1 Pd1 C1 180.0 5_656 . ?
C1 Pd1 C1 90.1(3) 6 . ?
C1 Pd1 C1 89.9(3) 2_656 . ?
C3 O1 C5 117.2(7) . . ?
C1 N1 Fe1 166.7(4) . . ?
N1 C1 Pd1 177.1(4) . . ?
N1 Fe1 N1 180.0(2) . 5_667 ?
N1 Fe1 N1 88.6(2) . 6_565 ?
N1 Fe1 N1 91.4(2) 5_667 6_565 ?
N1 Fe1 N1 91.4(2) . 2_657 ?
N1 Fe1 N1 88.6(2) 5_667 2_657 ?
N1 Fe1 N1 180.0 6_565 2_657 ?
N1 Fe1 N2 88.33(17) . . ?
N1 Fe1 N2 91.67(17) 5_667 . ?
N1 Fe1 N2 88.33(17) 6_565 . ?
N1 Fe1 N2 91.67(17) 2_657 . ?
N1 Fe1 N2 91.67(17) . 5_667 ?
N1 Fe1 N2 88.33(17) 5_667 5_667 ?
N1 Fe1 N2 91.67(17) 6_565 5_667 ?
N1 Fe1 N2 88.33(17) 2_657 5_667 ?
N2 Fe1 N2 180.0 . 5_667 ?
N3 C3 O1 119.0(8) . . ?
N3 C3 C2 124.6(8) . . ?
O1 C3 C2 116.4(7) . . ?
C3 N3 C4 112.7(9) . . ?
C6 N2 C2 116.7(8) . . ?
C6 N2 Fe1 121.2(6) . . ?
C2 N2 Fe1 122.1(5) . . ?
N2 C2 C3 120.5(7) . . ?
N2 C6 C4 120.1(10) . . ?
C6 C4 N3 125.3(12) . . ?

####################################################################### 
# 
# 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_ZNZ4272_1_194K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2059752'
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C14 H12 Fe N8 O2 Pt'
_chemical_formula_moiety         ?
_chemical_formula_weight         575.26
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.9261(10)
_cell_length_b                   7.2278(4)
_cell_length_c                   7.1077(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.139(3)
_cell_angle_gamma                90
_cell_volume                     875.15(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    194(2)
_cell_measurement_reflns_used    5490
_cell_measurement_theta_min      4.516
_cell_measurement_theta_max      62.731
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    14.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1741
_exptl_absorpt_correction_T_max  0.3147
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.317
_shelx_estimated_absorpt_T_max   0.317
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      194(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.71
_diffrn_source_current           2.86
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            6237
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_theta_min         4.516
_diffrn_reflns_theta_max         63.435
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             1161
_reflns_number_gt                992
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker BIS V6.2.9/2018-03-17'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0781P)²+41.8024P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1161
_refine_ls_number_parameters     75
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.1910
_refine_ls_wR_factor_gt          0.1776
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.227
_refine_diff_density_min         -3.140
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.3886 5.5592 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
C1_1 C 0.3357(15) 0.500000 0.241(3) 0.066(5) Uani 1 2 d S T P . .
H1_1 H 0.358246 0.500000 0.136795 0.079 Uiso 1 2 calc R U P . .
C2_1 C 0.2543(17) 0.500000 0.196(3) 0.083(8) Uani 1 2 d S T P . .
H2_1 H 0.222635 0.500000 0.061141 0.100 Uiso 1 2 calc R U P . .
C3_1 C 0.2648(12) 0.500000 0.517(3) 0.052(4) Uani 1 2 d S T P . .
C4_1 C 0.3483(14) 0.500000 0.573(3) 0.057(5) Uani 1 2 d S T P . .
H4_1 H 0.378837 0.500000 0.709195 0.069 Uiso 1 2 calc R U P . .
C5_1 C 0.5018(8) 0.8048(14) 0.8057(14) 0.043(3) Uani 1 1 d . . . . .
C6_1 C 0.1511(13) 0.500000 0.620(3) 0.065(5) Uani 1 2 d S T P . .
H6A_1 H 0.135769 0.500000 0.740501 0.098 Uiso 1 2 calc R U P . .
H6B_1 H 0.130109 0.610707 0.541539 0.098 Uiso 0.5 1 calc R U P . .
H6C_1 H 0.130109 0.389293 0.541539 0.098 Uiso 0.5 1 calc R U P . .
Fe1_1 Fe 0.500000 0.500000 0.500000 0.0426(8) Uani 1 4 d S T P . .
N1_1 N 0.3832(10) 0.500000 0.430(2) 0.053(4) Uani 1 2 d S T P . .
N2_1 N 0.2200(12) 0.500000 0.337(2) 0.072(5) Uani 1 2 d S T P . .
N3_1 N 0.5065(7) 0.6901(13) 0.6975(13) 0.047(2) Uani 1 1 d . . . . .
O1_1 O 0.2367(9) 0.500000 0.673(2) 0.064(3) Uani 1 2 d S T P . .
Pt1_1 Pt 0.500000 1.000000 1.000000 0.0479(4) Uani 1 4 d S T P . .


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
C1_1 N1_1 1.35(2) . ?
C1_1 C2_1 1.39(4) . ?
C2_1 N2_1 1.33(3) . ?
C3_1 N2_1 1.28(3) . ?
C3_1 O1_1 1.35(2) . ?
C3_1 C4_1 1.42(3) . ?
C4_1 N1_1 1.35(2) . ?
C5_1 N3_1 1.151(14) . ?
C5_1 Pt1_1 1.982(10) . ?
C6_1 O1_1 1.46(3) . ?
Fe1_1 N3_1 1.942(9) . ?
Fe1_1 N3_1 1.942(9) 5_666 ?
Fe1_1 N3_1 1.942(9) 6_565 ?
Fe1_1 N3_1 1.942(9) 2_656 ?
Fe1_1 N1_1 1.995(18) . ?
Fe1_1 N1_1 1.995(18) 5_666 ?

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
N1_1 C1_1 C2_1 121.5(19) . . ?
N2_1 C2_1 C1_1 122(2) . . ?
N2_1 C3_1 O1_1 122.7(19) . . ?
N2_1 C3_1 C4_1 123.8(17) . . ?
O1_1 C3_1 C4_1 113.5(17) . . ?
N1_1 C4_1 C3_1 118.8(17) . . ?
N3_1 C5_1 Pt1_1 176.8(12) . . ?
N3_1 Fe1_1 N3_1 180.0 . 5_666 ?
N3_1 Fe1_1 N3_1 90.1(5) . 6_565 ?
N3_1 Fe1_1 N3_1 89.9(5) 5_666 6_565 ?
N3_1 Fe1_1 N3_1 89.9(5) . 2_656 ?
N3_1 Fe1_1 N3_1 90.1(5) 5_666 2_656 ?
N3_1 Fe1_1 N3_1 180.0 6_565 2_656 ?
N3_1 Fe1_1 N1_1 90.1(4) . . ?
N3_1 Fe1_1 N1_1 89.9(4) 5_666 . ?
N3_1 Fe1_1 N1_1 90.1(4) 6_565 . ?
N3_1 Fe1_1 N1_1 89.9(4) 2_656 . ?
N3_1 Fe1_1 N1_1 89.9(4) . 5_666 ?
N3_1 Fe1_1 N1_1 90.1(4) 5_666 5_666 ?
N3_1 Fe1_1 N1_1 89.9(4) 6_565 5_666 ?
N3_1 Fe1_1 N1_1 90.1(4) 2_656 5_666 ?
N1_1 Fe1_1 N1_1 180.0 . 5_666 ?
C1_1 N1_1 C4_1 116.9(19) . . ?
C1_1 N1_1 Fe1_1 122.5(14) . . ?
C4_1 N1_1 Fe1_1 120.6(14) . . ?
C3_1 N2_1 C2_1 117(2) . . ?
C5_1 N3_1 Fe1_1 172.7(12) . . ?
C3_1 O1_1 C6_1 114.8(16) . . ?
C5_1 Pt1_1 C5_1 180.0 . 5_677 ?
C5_1 Pt1_1 C5_1 90.8(6) . 6_575 ?
C5_1 Pt1_1 C5_1 89.2(6) 5_677 6_575 ?
C5_1 Pt1_1 C5_1 89.2(6) . 2_657 ?
C5_1 Pt1_1 C5_1 90.8(6) 5_677 2_657 ?
C5_1 Pt1_1 C5_1 180.0 6_575 2_657 ?

####################################################################### 
# 
# 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_ZNZ4272_1_273K_1_0m_5
_database_code_depnum_ccdc_archive 'CCDC 2059753'
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C14 H12 Fe N8 O2 Pt'
_chemical_formula_moiety         ?
_chemical_formula_weight         575.26
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3434(7)
_cell_length_b                   7.4514(6)
_cell_length_c                   9.5468(9)
_cell_angle_alpha                110.260(3)
_cell_angle_beta                 110.977(3)
_cell_angle_gamma                90.082(3)
_cell_volume                     452.87(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4599
_cell_measurement_theta_min      5.563
_cell_measurement_theta_max      63.144
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    14.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.055183
_exptl_absorpt_correction_T_max  0.159989
_exptl_absorpt_process_details   
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.327
_shelx_estimated_absorpt_T_max   0.327
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      273(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           69.71
_diffrn_source_current           2.86
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            2077
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_theta_min         5.563
_diffrn_reflns_theta_max         63.627
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             2077
_reflns_number_gt                2074
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'Bruker BIS V6.2.9/2018-03-17'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXTL XT 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+0.2063P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2077
_refine_ls_number_parameters     123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.062
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_twin_special_details            
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  -0.00231
_twin_individual_twin_matrix_12  -0.00022
_twin_individual_twin_matrix_13  -1.0001
_twin_individual_twin_matrix_21  0.99887
_twin_individual_twin_matrix_22  -0.00253
_twin_individual_twin_matrix_23  -0.00057
_twin_individual_twin_matrix_31  -0.89016
_twin_individual_twin_matrix_32  -0.99877
_twin_individual_twin_matrix_33  0.00059

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.2673 2.5550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.3886 5.5592 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
C1_1 C 0.1217(12) 0.1542(15) 0.3737(9) 0.074(2) Uani 1 1 d . . . . .
H1_1 H -0.013858 0.131033 0.344345 0.089 Uiso 1 1 calc R U . . .
C2_1 C 0.2450(14) 0.227(2) 0.5347(12) 0.106(4) Uani 1 1 d . . . . .
H2_1 H 0.189479 0.245449 0.611382 0.127 Uiso 1 1 calc R U . . .
C3_1 C 0.5103(10) 0.2373(10) 0.4742(8) 0.0546(15) Uani 1 1 d . . . . .
N3_1 N 0.1830(8) 0.1852(7) -0.0410(7) 0.0452(11) Uani 1 1 d . . . . .
C4_1 C 0.3888(9) 0.1543(10) 0.3075(7) 0.0514(13) Uani 1 1 d . . . . .
H4_1 H 0.445501 0.125555 0.230870 0.062 Uiso 1 1 calc R U . . .
C6_1 C 0.2996(9) 0.6791(8) -0.0265(7) 0.0376(11) Uani 1 1 d . . . . .
C5_1 C 0.2962(9) 0.2996(8) -0.0298(7) 0.0379(11) Uani 1 1 d . . . . .
C7_1 C 0.8257(12) 0.3668(14) 0.6820(9) 0.079(2) Uani 1 1 d . . . . .
H7A_1 H 0.954245 0.413242 0.693538 0.118 Uiso 1 1 calc R U . . .
H7B_1 H 0.836743 0.274956 0.733516 0.118 Uiso 1 1 calc R U . . .
H7C_1 H 0.767465 0.473256 0.731466 0.118 Uiso 1 1 calc R U . . .
Fe1_1 Fe 0.000000 0.000000 0.000000 0.0356(2) Uani 1 2 d S . P . .
N1_1 N 0.1967(7) 0.1177(8) 0.2605(6) 0.0465(10) Uani 1 1 d . . . . .
N2_1 N 0.4397(11) 0.2707(14) 0.5862(8) 0.085(2) Uani 1 1 d . . . . .
N4_1 N 0.1883(8) 0.7835(7) -0.0373(7) 0.0446(11) Uani 1 1 d . . . . .
O1_1 O 0.7026(8) 0.2744(9) 0.5118(6) 0.0715(14) Uani 1 1 d . . . . .
Pt1_1 Pt 0.500000 0.500000 0.000000 0.03381(12) Uani 1 2 d S . P . .


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
C1_1 N1_1 1.330(9) . ?
C1_1 C2_1 1.379(12) . ?
C2_1 N2_1 1.333(12) . ?
C3_1 N2_1 1.298(10) . ?
C3_1 O1_1 1.329(9) . ?
C3_1 C4_1 1.418(9) . ?
N3_1 C5_1 1.140(9) . ?
N3_1 Fe1_1 2.147(5) . ?
C4_1 N1_1 1.314(8) . ?
C6_1 N4_1 1.132(9) . ?
C6_1 Pt1_1 1.996(6) . ?
C5_1 Pt1_1 1.986(6) . ?
C7_1 O1_1 1.450(8) . ?
Fe1_1 N4_1 2.145(5) 2_565 ?
Fe1_1 N4_1 2.145(5) 1_545 ?
Fe1_1 N1_1 2.226(5) 2 ?
Fe1_1 N1_1 2.226(5) . ?

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
N1_1 C1_1 C2_1 119.9(7) . . ?
N2_1 C2_1 C1_1 123.5(9) . . ?
N2_1 C3_1 O1_1 120.9(6) . . ?
N2_1 C3_1 C4_1 122.2(6) . . ?
O1_1 C3_1 C4_1 116.8(6) . . ?
C5_1 N3_1 Fe1_1 166.2(5) . . ?
N1_1 C4_1 C3_1 120.5(6) . . ?
N4_1 C6_1 Pt1_1 178.2(6) . . ?
N3_1 C5_1 Pt1_1 177.4(5) . . ?
N4_1 Fe1_1 N4_1 180.0 2_565 1_545 ?
N4_1 Fe1_1 N3_1 91.12(18) 2_565 . ?
N4_1 Fe1_1 N3_1 88.88(18) 1_545 . ?
N4_1 Fe1_1 N3_1 88.88(18) 2_565 2 ?
N4_1 Fe1_1 N3_1 91.12(18) 1_545 2 ?
N3_1 Fe1_1 N3_1 180.0 . 2 ?
N4_1 Fe1_1 N1_1 88.2(2) 2_565 2 ?
N4_1 Fe1_1 N1_1 91.8(2) 1_545 2 ?
N3_1 Fe1_1 N1_1 91.3(2) . 2 ?
N3_1 Fe1_1 N1_1 88.7(2) 2 2 ?
N4_1 Fe1_1 N1_1 91.8(2) 2_565 . ?
N4_1 Fe1_1 N1_1 88.2(2) 1_545 . ?
N3_1 Fe1_1 N1_1 88.7(2) . . ?
N3_1 Fe1_1 N1_1 91.3(2) 2 . ?
N1_1 Fe1_1 N1_1 180.0(3) 2 . ?
C4_1 N1_1 C1_1 118.0(6) . . ?
C4_1 N1_1 Fe1_1 121.6(4) . . ?
C1_1 N1_1 Fe1_1 120.5(5) . . ?
C3_1 N2_1 C2_1 115.8(7) . . ?
C6_1 N4_1 Fe1_1 167.1(5) . 1_565 ?
C3_1 O1_1 C7_1 116.8(6) . . ?
C5_1 Pt1_1 C5_1 180.0 . 2_665 ?
C5_1 Pt1_1 C6_1 90.0(2) . . ?
C5_1 Pt1_1 C6_1 90.0(2) 2_665 . ?
C5_1 Pt1_1 C6_1 90.0(2) . 2_665 ?
C5_1 Pt1_1 C6_1 90.0(2) 2_665 2_665 ?
C6_1 Pt1_1 C6_1 180.0 . 2_665 ?

####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2059751'
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H12 Fe N8 O2 Pt'
_chemical_formula_sum            'C14 H12 Fe N8 O2 Pt'
_chemical_formula_weight         575.26

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0000(7)
_cell_length_b                   7.4565(7)
_cell_length_c                   9.3174(9)
_cell_angle_alpha                108.903(3)
_cell_angle_beta                 110.402(3)
_cell_angle_gamma                90.178(3)
_cell_volume                     427.53(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3678
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      25.32

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_F_000             272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    9.047
_shelx_estimated_absorpt_T_min   0.531
_shelx_estimated_absorpt_T_max   0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6479
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1642
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.913
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1642
_reflns_number_gt                1547
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0606P)²+2.7012P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1642
_refine_ls_number_parameters     123
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.197(2) 0.8204(16) 1.0281(16) 0.012(3) Uani 1 1 d . U . . .
C2 C 0.207(2) 1.1990(17) 1.0345(16) 0.014(3) Uani 1 1 d . U . . .
C3 C -0.0129(17) 0.2656(15) 0.5314(14) 0.022(3) Uani 1 1 d . . . . .
C4 C 0.1041(16) 0.3458(17) 0.6953(14) 0.020(3) Uani 1 1 d . . . . .
H4 H 0.0419 0.3679 0.7743 0.024 Uiso 1 1 calc R U . . .
C5 C 0.3695(17) 0.363(2) 0.6207(13) 0.028(3) Uani 1 1 d . . . . .
H5 H 0.5117 0.3978 0.6479 0.033 Uiso 1 1 calc R U . . .
C6 C 0.2468(18) 0.287(3) 0.4623(15) 0.038(3) Uani 1 1 d . . . . .
H6 H 0.3079 0.2671 0.3828 0.045 Uiso 1 1 calc R U . . .
C7 C -0.3262(18) 0.119(2) 0.3279(15) 0.038(3) Uani 1 1 d . . . . .
H7A H -0.3473 0.2108 0.2704 0.057 Uiso 1 1 calc R U . . .
H7B H -0.4597 0.0620 0.3159 0.057 Uiso 1 1 calc R U . . .
H7C H -0.2532 0.0181 0.2812 0.057 Uiso 1 1 calc R U . . .
Fe1 Fe 0.5000 0.5000 1.0000 0.0102(4) Uani 1 2 d S . P . .
N1 N 0.3117(18) 0.7148(13) 1.0414(14) 0.015(2) Uani 1 1 d . . . . .
N2 N 0.3225(16) 1.3136(16) 1.0454(15) 0.020(3) Uani 1 1 d . . . . .
N3 N 0.0516(15) 0.2403(18) 0.4121(12) 0.033(3) Uani 1 1 d . . . . .
N4 N 0.2996(12) 0.3905(16) 0.7402(10) 0.0158(17) Uani 1 1 d . . . . .
O1 O -0.2068(11) 0.2152(15) 0.4975(9) 0.032(2) Uani 1 1 d . . . . .
Pt1 Pt 0.0000 1.0000 1.0000 0.0089(2) Uani 1 2 d S . 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
C1 N1 1.129(16) . ?
C1 Pt1 1.938(12) . ?
C2 N2 1.130(17) . ?
C2 Pt1 1.938(13) . ?
C3 N3 1.300(15) . ?
C3 O1 1.306(13) . ?
C3 C4 1.377(16) . ?
C4 N4 1.291(13) . ?
C4 H4 0.9500 . ?
C5 N4 1.324(13) . ?
C5 C6 1.345(16) . ?
C5 H5 0.9500 . ?
C6 N3 1.286(15) . ?
C6 H6 0.9500 . ?
C7 O1 1.433(14) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
Fe1 N2 2.095(11) 2_677 ?
Fe1 N2 2.095(11) 1_545 ?
Fe1 N1 2.102(10) . ?
Fe1 N1 2.102(10) 2_667 ?
Fe1 N4 2.200(8) . ?
Fe1 N4 2.200(8) 2_667 ?
N2 Fe1 2.095(11) 1_565 ?
Pt1 C1 1.938(12) 2_577 ?
Pt1 C2 1.938(13) 2_577 ?

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
N1 C1 Pt1 178.7(11) . . ?
N2 C2 Pt1 176.1(12) . . ?
N3 C3 O1 119.0(10) . . ?
N3 C3 C4 126.2(11) . . ?
O1 C3 C4 114.8(10) . . ?
N4 C4 C3 119.0(10) . . ?
N4 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N4 C5 C6 122.5(11) . . ?
N4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
N3 C6 C5 123.8(11) . . ?
N3 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 Fe1 N2 180.0(4) 2_677 1_545 ?
N2 Fe1 N1 88.6(3) 2_677 . ?
N2 Fe1 N1 91.4(3) 1_545 . ?
N2 Fe1 N1 91.4(3) 2_677 2_667 ?
N2 Fe1 N1 88.6(3) 1_545 2_667 ?
N1 Fe1 N1 180.0 . 2_667 ?
N2 Fe1 N4 90.3(4) 2_677 . ?
N2 Fe1 N4 89.7(4) 1_545 . ?
N1 Fe1 N4 89.4(4) . . ?
N1 Fe1 N4 90.6(4) 2_667 . ?
N2 Fe1 N4 89.7(4) 2_677 2_667 ?
N2 Fe1 N4 90.3(4) 1_545 2_667 ?
N1 Fe1 N4 90.6(4) . 2_667 ?
N1 Fe1 N4 89.4(4) 2_667 2_667 ?
N4 Fe1 N4 180.0(3) . 2_667 ?
C1 N1 Fe1 165.0(11) . . ?
C2 N2 Fe1 165.2(11) . 1_565 ?
C6 N3 C3 112.6(10) . . ?
C4 N4 C5 115.8(9) . . ?
C4 N4 Fe1 121.1(7) . . ?
C5 N4 Fe1 123.1(7) . . ?
C3 O1 C7 115.1(10) . . ?
C1 Pt1 C1 180.0 2_577 . ?
C1 Pt1 C2 92.7(4) 2_577 2_577 ?
C1 Pt1 C2 87.3(4) . 2_577 ?
C1 Pt1 C2 87.3(4) 2_577 . ?
C1 Pt1 C2 92.7(4) . . ?
C2 Pt1 C2 180.0(5) 2_577 . ?

_refine_diff_density_max         1.782
_refine_diff_density_min         -2.121
_refine_diff_density_rms         0.388

