# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_new
_audit_block_doi                 10.5517/ccdc.csd.cc2bb1tk
_database_code_depnum_ccdc_archive 'CCDC 2154618'
loop_
_audit_author_name
_audit_author_address
'Ricardo Terrero'
;Instituto Politecnico Nacional
Mexico
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
loop_

_refine_ls_extinction_coef
?
#Added by publCIF


_pd_spec_mounting                ?
#Added by publCIF




_pd_spec_mount_mode              ?
#Added by publCIF




_pd_meas_scan_method             ?
#Added by publCIF




_pd_char_particle_morphology     ?
#Added by publCIF




_pd_char_colour                  ?
#Added by publCIF




_pd_proc_ls_pref_orient_corr     'March-Dollase Multiaxial function'
#Added by publCIF




_pd_proc_ls_background_function  
;
Linear interpolation between a set background points with refinable heights
;

#Added by publCIF




_pd_proc_ls_profile_function     Pseudo-Voigt
#Added by publCIF




_pd_proc_info_excluded_regions   0
#Added by publCIF




_pd_proc_ls_prof_R_factor        3.4458
#Added by publCIF




_refine_ls_R_I_factor            5.5217
#Added by publCIF




_pd_proc_ls_prof_wR_expected     2.7416
#Added by publCIF




_reflns_number_gt                235
#Added by publCIF




_diffrn_reflns_theta_max         ?
#Added by publCIF




_cell_special_details            'Ni2 Fe2 C36 N12 H20'
#Added by publCIF




_exptl_crystal_F_000             428
#Added by publCIF




_refine_ls_weighting_scheme      ?
#Added by publCIF




_refine_ls_structure_factor_coef ?
#Added by publCIF




_refine_ls_wR_factor_ref         0.2028
#Added by publCIF


_refine_ls_shift/su_max          0


_refine_ls_R_factor_gt           0.1014
#Added by publCIF




_exptl_absorpt_coefficient_mu    7.846
#Added by publCIF




_cell_measurement_theta_min      ?
#Added by publCIF




_exptl_crystal_description       powder
#Added by publCIF




_computing_cell_refinement       'FULLPROF (Carvajal, 2013)'
#Added by publCIF




_computing_data_reduction        'FULLPROF (Carvajal, 2013)'
#Added by publCIF




_computing_data_collection       'D8 ADVANCE BRUKER'
#Added by publCIF




_computing_publication_material  'PLATON (Spek, 2003)'
#Added by publCIF




_computing_molecular_graphics    'DIAMOND (Branderbug, 2006)'
#Added by publCIF




_computing_structure_refinement  'FULLPROF (Carvajal, 2013)'
#Added by publCIF



_computing_structure_solution    
;
SHELXS-97 (Sheldrick, 2008) and EXPO2013 (Altomare et al., 2013)
;

#Added by publCIF




_diffrn_reflns_limit_l_min       ?
#Added by publCIF




_diffrn_standards_number         ?
#Added by publCIF




_reflns_number_total             217
#Added by publCIF




_diffrn_reflns_number            179
#Added by publCIF




_diffrn_measurement_device_type  'D8 Advanced'
#Added by publCIF




_pd_proc_ls_prof_wR_factor       4.6089
#Added by publCIF




_refine_ls_goodness_of_fit_all   1.71
#Added by publCIF




_refine_ls_number_constraints    0
#Added by publCIF




_refine_ls_number_restraints     0
#Added by publCIF




_refine_ls_number_parameters     63
#Added by publCIF




_refine_ls_number_reflns         456
#Added by publCIF




_diffrn_measurement_method       'Bragg Brentano'
#Added by publCIF




_diffrn_radiation_monochromator  ?
#Added by publCIF




_diffrn_radiation_source         Cooper
#Added by publCIF




_diffrn_radiation_type           'Cu K\a'
#Added by publCIF




_diffrn_radiation_wavelength     1.54175
#Added by publCIF





_diffrn_ambient_temperature      298
#Added by publCIF





_chemical_melting_point          ?
#Added by publCIF




_exptl_crystal_density_diffrn    1.563
#Added by publCIF




_cell_measurement_reflns_used    79
#Added by publCIF                

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            Fe(3Ethynil)2[Ni(CN)4]
_chemical_formula_moiety         'C18 H10 Fe N6 Ni'
_chemical_formula_sum            'C18 H10 Fe N6 Ni'
_chemical_formula_weight         424.86

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690
-1.17900 3.20400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
cu 13.33800 3.58280 7.16760 0.24700 5.61580 11.39660 1.67350 64.81260 1.19100
-2.01900 0.58900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_Int_Tables_number      18

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 1/2+x,1/2-y,-z
4 1/2-x,1/2+y,-z

_cell_length_a                   17.604(5)
_cell_length_b                   7.008(3)
_cell_length_c                   7.319(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     902.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_exptl_crystal_colour            colorless
_exptl_absorpt_correction_type   none


#=============================================================================

# 7. EXPERIMENTAL DATA

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5094
_pd_meas_2theta_range_min        6.063543
_pd_meas_2theta_range_max        60.000961
_pd_meas_2theta_range_inc        0.010591


#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni Uiso 0.00000 0.00000 0.77414(3) 1.000 0.0305 . . . .
Fe Fe Uiso 0.00000 0.50000 0.24380(3) 1.000 0.0253 . . . .
N1 N Uiso 0.02433(5) 0.27941(3) 0.47196(6) 1.000 0.0349 . . . .
N2 N Uiso 0.01691(5) 0.29810(3) 1.06728(5) 1.000 0.0349 . . . .
N3 N Uiso 0.12381(7) 0.58130(13) 0.25400(8) 1.000 0.0377 . . . .
C1 C Uiso 0.02138(7) 0.18518(3) 0.59936(7) 1.000 0.0349 . . . .
C2 C Uiso 0.01475(7) 0.19849(3) 0.94176(8) 1.000 0.0349 . . . .
C3 C Uiso 0.18180(5) 0.44805(3) 0.25110(6) 1.000 0.0444 . . . .
C4 C Uiso 0.25646(6) 0.50926(3) 0.24690(8) 1.000 0.0444 . . . .
C5 C Uiso 0.27227(5) 0.70267(3) 0.24565(4) 1.000 0.0444 . . . .
C6 C Uiso 0.21428(5) 0.83592(4) 0.24841(6) 1.000 0.0444 . . . .
C7 C Uiso 0.13959(4) 0.77489(3) 0.25275(3) 1.000 0.0444 . . . .
C8 C Uiso 0.31716(4) 0.37350(3) 0.24386(3) 1.000 0.0444 . . . .
C9 C Uiso 0.36841(3) 0.25861(2) 0.24129(3) 1.000 0.0444 . . . .
H1 H Uiso 0.16752 0.32026 0.25251 1.000 0.0444 . . . .
H2 H Uiso 0.32132 0.74134 0.24119 1.000 0.0444 . . . .
H3 H Uiso 0.22761 0.96305 0.24693 1.000 0.0444 . . . .
H4 H Uiso 0.09988 0.86036 0.25529 1.000 0.0444 . . . .
H5 H Uiso 0.40726 0.17279 0.23866 1.000 0.0444 . . . .

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni C1 1.8607(3) . . yes
Ni C2 1.8728(3) . . yes
Ni C1 1.8607(3) . 2_555 yes
Ni C2 1.8728(3) . 2_555 yes
Fe N1 2.3156(3) . . yes
Fe N3 2.2540(10) . . yes
Fe N2 1.9390(3) . 1_554 yes
Fe N2 1.9390(3) . 2_564 yes
Fe N1 2.3156(3) . 2_565 yes
Fe N3 2.2540(10) . 2_565 yes
N1 C1 1.1438(2) . . yes
N2 C2 1.1544(2) . . yes
N3 C3 1.3837(2) . . yes
N3 C7 1.3848(2) . . yes
C3 C4 1.3829(2) . . no
C4 C5 1.3837(2) . . no
C4 C8 1.4309(2) . . no
C5 C6 1.3837(2) . . no
C6 C7 1.3830(2) . . no
C8 C9 1.2094(2) . . no
C3 H1 0.9300 . . no
C5 H2 0.9100 . . no
C6 H3 0.9200 . . no
C7 H4 0.9200 . . no
C9 H5 0.9100 . . no



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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ni C2 84.51(1) . . . yes
C1 Ni C1 93.13(1) . . 2_555 yes
C1 Ni C2 175.15(1) . . 2_555 yes
C1 Ni C2 175.15(1) 2_555 . . yes
C2 Ni C2 98.15(1) . . 2_555 yes
C1 Ni C2 84.51(1) 2_555 . 2_555 yes
N1 Fe N3 88.05(1) . . . yes
N1 Fe N2 87.99(1) . . 1_554 yes
N1 Fe N2 174.92(1) . . 2_564 yes
N1 Fe N1 87.70(1) . . 2_565 yes
N1 Fe N3 89.21(1) . . 2_565 yes
N2 Fe N3 93.33(1) 1_554 . . yes
N2 Fe N3 89.20(1) 2_564 . . yes
N1 Fe N3 89.21(1) 2_565 . . yes
N3 Fe N3 176.20(1) . . 2_565 yes
N2 Fe N2 96.43(1) 1_554 . 2_564 yes
N1 Fe N2 174.92(1) 2_565 . 1_554 yes
N2 Fe N3 89.20(1) 1_554 . 2_565 yes
N1 Fe N2 87.99(1) 2_565 . 2_564 yes
N2 Fe N3 93.33(1) 2_564 . 2_565 yes
N1 Fe N3 88.05(1) 2_565 . 2_565 yes
Fe N1 C1 164.79(1) . . . yes
Fe N2 C2 165.11(1) 1_556 . . yes
Fe N3 C3 122.84(2) . . . yes
Fe N3 C7 116.19(1) . . . yes
C3 N3 C7 120.87(1) . . . yes
Ni C1 N1 166.49(1) . . . yes
Ni C2 N2 167.16(1) . . . yes
N3 C3 C4 119.49(1) . . . yes
C3 C4 C5 119.68(1) . . . no
C3 C4 C8 120.26(1) . . . no
C5 C4 C8 120.06(1) . . . no
C4 C5 C6 120.84(1) . . . no
C5 C6 C7 119.54(1) . . . no
N3 C7 C6 119.59(1) . . . yes
C4 C8 C9 179.94(1) . . . no
N3 C3 H1 117.00 . . . no
C4 C3 H1 124.00 . . . no
C4 C5 H2 120.00 . . . no
C6 C5 H2 120.00 . . . no
C5 C6 H3 118.00 . . . no
C7 C6 H3 123.00 . . . no
N3 C7 H4 120.00 . . . no
C6 C7 H4 120.00 . . . no
C8 C9 H5 180.00 . . . no
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_new_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2bb1vl
_database_code_depnum_ccdc_archive 'CCDC 2154619'
loop_
_audit_author_name
_audit_author_address
'Ricardo Terrero'
;Instituto Politecnico Nacional
Mexico
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
loop_

_refine_ls_extinction_coef
?
#Added by publCIF


_pd_spec_mounting                ?
#Added by publCIF




_pd_spec_mount_mode              ?
#Added by publCIF




_pd_meas_scan_method             ?
#Added by publCIF




_pd_char_particle_morphology     ?
#Added by publCIF




_pd_char_colour                  ?
#Added by publCIF




_pd_proc_ls_pref_orient_corr     'March-Dollase Multiaxial function'
#Added by publCIF




_pd_proc_ls_background_function  
;
Linear interpolation between a set background points with refinable heights
;

#Added by publCIF




_pd_proc_ls_profile_function     Pseudo-Voigt
#Added by publCIF




_pd_proc_info_excluded_regions   0
#Added by publCIF




_pd_proc_ls_prof_R_factor        2.6238
#Added by publCIF




_refine_ls_R_I_factor            4.7979
#Added by publCIF




_pd_proc_ls_prof_wR_expected     2.4560
#Added by publCIF




_reflns_number_gt                235
#Added by publCIF




_diffrn_reflns_theta_max         ?
#Added by publCIF




_cell_special_details            'Pd2 Fe2 C36 N12 H20'
#Added by publCIF




_exptl_crystal_F_000             464
#Added by publCIF




_refine_ls_weighting_scheme      ?
#Added by publCIF




_refine_ls_structure_factor_coef ?
#Added by publCIF




_refine_ls_wR_factor_ref         0.2028
#Added by publCIF


_refine_ls_shift/su_max          0


_refine_ls_R_factor_gt           0.1014
#Added by publCIF




_exptl_absorpt_coefficient_mu    13.701
#Added by publCIF




_cell_measurement_theta_min      ?
#Added by publCIF




_exptl_crystal_description       powder
#Added by publCIF




_computing_cell_refinement       'FULLPROF (Carvajal, 2013)'
#Added by publCIF




_computing_data_reduction        'FULLPROF (Carvajal, 2013)'
#Added by publCIF




_computing_data_collection       'D8 ADVANCE BRUKER'
#Added by publCIF




_computing_publication_material  'PLATON (Spek, 2003)'
#Added by publCIF




_computing_molecular_graphics    'DIAMOND (Branderbug, 2006)'
#Added by publCIF




_computing_structure_refinement  'FULLPROF (Carvajal, 2013)'
#Added by publCIF



_computing_structure_solution    
;
SHELXS-97 (Sheldrick, 2008) and EXPO2013 (Altomare et al., 2013)
;

#Added by publCIF




_diffrn_reflns_limit_l_min       ?
#Added by publCIF




_diffrn_standards_number         ?
#Added by publCIF




_reflns_number_total             234
#Added by publCIF




_diffrn_reflns_number            73
#Added by publCIF




_diffrn_measurement_device_type  'D8 Advanced'
#Added by publCIF




_pd_proc_ls_prof_wR_factor       3.4007
#Added by publCIF




_refine_ls_goodness_of_fit_all   1.39
#Added by publCIF




_refine_ls_number_constraints    0
#Added by publCIF




_refine_ls_number_restraints     0
#Added by publCIF




_refine_ls_number_parameters     63
#Added by publCIF




_refine_ls_number_reflns         465
#Added by publCIF




_diffrn_measurement_method       'Bragg Brentano'
#Added by publCIF




_diffrn_radiation_monochromator  ?
#Added by publCIF




_diffrn_radiation_source         Cooper
#Added by publCIF




_diffrn_radiation_type           'Cu K\a'
#Added by publCIF




_diffrn_radiation_wavelength     1.54175
#Added by publCIF





_diffrn_ambient_temperature      298
#Added by publCIF





_chemical_melting_point          ?
#Added by publCIF




_exptl_crystal_density_diffrn    1.632
#Added by publCIF




_cell_measurement_reflns_used    79
#Added by publCIF                

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            Fe(3Ethynil)2[Pd(CN)4]
_chemical_formula_moiety         'C18 H10 Fe N6 Pd'
_chemical_formula_sum            'C18 H10 Fe N6 Pd'
_chemical_formula_weight         472.57

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690
-1.17900 3.20400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
cu 13.33800 3.58280 7.16760 0.24700 5.61580 11.39660 1.67350 64.81260 1.19100
-2.01900 0.58900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_Int_Tables_number      18

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 1/2+x,1/2-y,-z
4 1/2-x,1/2+y,-z

_cell_length_a                   17.639(1)
_cell_length_b                   7.2987(6)
_cell_length_c                   7.4677(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     961.41(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    298
_exptl_crystal_colour            colorless
_exptl_absorpt_correction_type   none


#=============================================================================

# 7. EXPERIMENTAL DATA

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        2741
_pd_meas_2theta_range_min        6.118009
_pd_meas_2theta_range_max        60.008602
_pd_meas_2theta_range_inc        0.019676


#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd Uiso 0.00000 0.00000 0.76202(2) 1.000 0.0308 . . . .
Fe Fe Uiso 0.00000 0.50000 0.24344(4) 1.000 0.0279 . . . .
N1 N Uiso 0.01075(7) 0.30510(5) 0.46944(7) 1.000 0.0459 . . . .
N2 N Uiso 0.01256(7) 0.28949(5) 1.06670(3) 1.000 0.0459 . . . .
N3 N Uiso 0.12048(4) 0.57938(8) 0.21985(6) 1.000 0.0394 . . . .
C1 C Uiso 0.00870(5) 0.20017(5) 0.58282(4) 1.000 0.0459 . . . .
C2 C Uiso 0.00914(4) 0.19686(5) 0.94373(5) 1.000 0.0459 . . . .
C3 C Uiso 0.16676(3) 0.42814(5) 0.24291(4) 1.000 0.0419 . . . .
C4 C Uiso 0.24440(6) 0.45181(1) 0.25417(6) 1.000 0.0419 . . . .
C5 C Uiso 0.27483(3) 0.62611(5) 0.24225(7) 1.000 0.0419 . . . .
C6 C Uiso 0.22856(7) 0.77733(2) 0.21906(2) 1.000 0.0419 . . . .
C7 C Uiso 0.15090(5) 0.75387(1) 0.20792(4) 1.000 0.0419 . . . .
C8 C Uiso 0.29314(3) 0.29699(4) 0.27801(6) 1.000 0.0419 . . . .
C9 C Uiso 0.33426(4) 0.16603(3) 0.29817(4) 1.000 0.0419 . . . .
H1 H Uiso 0.14280 0.31578 0.25204 1.000 0.0419 . . . .
H2 H Uiso 0.32631 0.64293 0.25101 1.000 0.0419 . . . .
H3 H Uiso 0.25058 0.89117 0.20987 1.000 0.0419 . . . .
H4 H Uiso 0.11938 0.84997 0.18981 1.000 0.0419 . . . .
H5 H Uiso 0.36631 0.06368 0.31636 1.000 0.0419 . . . .

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C1 1.9872(3) . . yes
Pd C2 1.9829(3) . . yes
Pd C1 1.9872(3) . 2_555 yes
Pd C2 1.9829(3) . 2_555 yes
Fe N1 2.2154(3) . . yes
Fe N3 2.2097(3) . . yes
Fe N2 2.0376(3) . 1_554 yes
Fe N2 2.0376(3) . 2_564 yes
Fe N1 2.2154(3) . 2_565 yes
Fe N3 2.2097(3) . 2_565 yes
N1 C1 1.1422(2) . . yes
N2 C2 1.1419(2) . . yes
N3 C3 1.3837(2) . . yes
N3 C7 1.3848(2) . . yes
C3 C4 1.3829(2) . . no
C4 C5 1.3836(2) . . no
C4 C8 1.4310(2) . . no
C5 C6 1.3836(2) . . no
C6 C7 1.3830(2) . . no
C8 C9 1.2093(2) . . no
C3 H1 0.9300 . . no
C5 H2 0.9200 . . no
C6 H3 0.9200 . . no
C7 H4 0.9100 . . no
C9 H5 0.9500 . . no



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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd C2 85.52(1) . . . yes
C1 Pd C1 95.34(1) . . 2_555 yes
C1 Pd C2 179.10(1) . . 2_555 yes
C1 Pd C2 179.10(1) 2_555 . . yes
C2 Pd C2 93.63(1) . . 2_555 yes
C1 Pd C2 85.52(1) 2_555 . 2_555 yes
N1 Fe N3 98.44(1) . . . yes
N1 Fe N2 90.00(1) . . 1_554 yes
N1 Fe N2 170.74(1) . . 2_564 yes
N1 Fe N1 80.75(1) . . 2_565 yes
N1 Fe N3 88.55(1) . . 2_565 yes
N2 Fe N3 92.38(1) 1_554 . . yes
N2 Fe N3 81.68(1) 2_564 . . yes
N1 Fe N3 88.55(1) 2_565 . . yes
N3 Fe N3 170.86(1) . . 2_565 yes
N2 Fe N2 99.26(1) 1_554 . 2_564 yes
N1 Fe N2 170.74(1) 2_565 . 1_554 yes
N2 Fe N3 81.68(1) 1_554 . 2_565 yes
N1 Fe N2 90.00(1) 2_565 . 2_564 yes
N2 Fe N3 92.38(1) 2_564 . 2_565 yes
N1 Fe N3 98.44(1) 2_565 . 2_565 yes
Fe N1 C1 172.98(1) . . . yes
Fe N2 C2 164.07(1) 1_556 . . yes
Fe N3 C3 110.38(1) . . . yes
Fe N3 C7 128.23(1) . . . yes
C3 N3 C7 120.87(1) . . . yes
Pd C1 N1 174.03(1) . . . yes
Pd C2 N2 169.62(1) . . . yes
N3 C3 C4 119.48(1) . . . yes
C3 C4 C5 119.68(1) . . . no
C3 C4 C8 120.26(1) . . . no
C5 C4 C8 120.07(1) . . . no
C4 C5 C6 120.84(1) . . . no
C5 C6 C7 119.54(1) . . . no
N3 C7 C6 119.59(1) . . . yes
C4 C8 C9 179.93(6) . . . no
N3 C3 H1 117.00 . . . no
C4 C3 H1 124.00 . . . no
C4 C5 H2 120.00 . . . no
C6 C5 H2 120.00 . . . no
C5 C6 H3 120.00 . . . no
C7 C6 H3 122.00 . . . no
N3 C7 H4 120.00 . . . no
C6 C7 H4 120.00 . . . no
C8 C9 H5 180.00 . . . no
