# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# 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_Fe3PyM-TCNPd
_database_code_depnum_ccdc_archive 'CCDC 2173348'
loop_
_audit_author_name
_audit_author_address
'Manuel Avila'
;Instituto Politecnico Nacional
Mexico
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2025-02-20 downloaded from the CCDC.
;
#=============================================================================

# 1. CHEMICAL DATA

_chemical_formula_moiety         'C16 H14 Fe N6 O2 Pd'
_chemical_formula_sum            'C16 H14 Fe N6 O2 Pd'
_chemical_formula_weight         484.58

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
-1.13360 3.19740
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
pd 19.33190 0.69866 15.50170 7.98929 5.29537 25.20520 0.60584 76.89860 5.26593
0.12150 3.93400
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
0.01810 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
0.03110 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
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
0.04920 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 2. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y+1/2,-z

_cell_length_a                   7.6821(5)
_cell_length_b                   7.3014(6)
_cell_length_c                   16.2751(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.736(1)
_cell_angle_gamma                90.0000
_cell_volume                     902.28(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(1)

_exptl_crystal_density_diffrn    1.784
_exptl_crystal_F_000             480.0

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

# 3. EXPERIMENTAL DATA

_diffrn_ambient_temperature      296(1)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker D8 Advanced Eco'
_diffrn_detector_type            'Bruker Lynxeye'

_pd_meas_number_of_points        2540
_pd_meas_2theta_range_min        8.12670
_pd_meas_2theta_range_max        60.01189
_pd_meas_2theta_range_inc        0.020443

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

# 4. REFINEMENT DATA

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points

_pd_proc_ls_prof_R_factor        4.3360
_pd_proc_ls_prof_wR_factor       5.4717
_pd_proc_ls_prof_wR_expected     3.1511

#  Items related to LS refinement

_refine_ls_R_I_factor            2.9452
_refine_ls_goodness_of_fit_all   1.736
_refine_ls_shift/su_max          0.002
_refine_ls_number_reflns         717
_refine_ls_number_parameters     1
_refine_ls_number_restraints     8

# Items to identify the used programs

_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 2022)'
_computing_molecular_graphics    'DIAMOND (Branderbug, 2022)'

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

# 5. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Fe 0.4859(3) 0.4760(1) 0.2354(4) 0.044(2) 1.00000 Uiso Fe
Pd 0.0034(3) -0.0002(4) 0.2502(1) 0.046(2) 1.00000 Uiso Pd
C1 0.1685(4) 0.2007(5) 0.2315(4) 0.048(4) 1.00000 Uiso C
N1 0.2663(3) 0.3166(4) 0.2323(2) 0.050(1) 1.00000 Uiso N
C2 0.2032(1) -0.1744(2) 0.2480(5) 0.048(4) 1.00000 Uiso C
N2 0.3089(1) -0.2810(4) 0.2432(3) 0.050(1) 1.00000 Uiso N
C3 -0.1992(1) -0.1719(5) 0.2502(3) 0.048(4) 1.00000 Uiso C
N3 -0.3101(2) -0.2755(3) 0.2502(2) 0.050(1) 1.00000 Uiso N
C4 -0.1830(2) 0.1882(6) 0.2537(1) 0.048(4) 1.00000 Uiso C
N4 -0.2900(5) 0.2920(2) 0.2602(4) 0.050(1) 1.00000 Uiso N
N5 0.5201(5) 0.5031(6) 0.3752(6) 0.048(4) 1.00000 Uiso N
C5 0.3686(5) 0.5063(5) 0.4116(6) 0.052(2) 1.00000 Uiso C
H5 0.2598 0.5282 0.3794 0.052 1.00000 Uiso H
C6 0.3799(4) 0.4768(2) 0.4961(1) 0.050(4) 1.00000 Uiso C
C7 0.5427(5) 0.4446(6) 0.5434(2) 0.052(2) 1.00000 Uiso C
H7 0.5503 0.4248 0.6002 0.052 1.00000 Uiso H
C8 0.6943(1) 0.4414(2) 0.5070(5) 0.052(2) 1.00000 Uiso C
H8 0.8030 0.4196 0.5392 0.052 1.00000 Uiso H
C9 0.6828(4) 0.4710(4) 0.4224(3) 0.052(2) 1.00000 Uiso C
H9 0.7839 0.4694 0.3973 0.052 1.00000 Uiso H
C10 0.2160(6) 0.4798(4) 0.5369(5) 0.054(3) 1.00000 Uiso C
H10A 0.1694 0.3567 0.5389 0.054 1.00000 Uiso H
H10B 0.2445 0.5249 0.5934 0.054 1.00000 Uiso H
O1 0.0879(4) 0.5952(2) 0.4906(6) 0.055(3) 1.00000 Uiso O
H1 0.0608 0.6853 0.5159 0.055 1.00000 Uiso H
N6 0.5330(4) 0.5000(5) 0.1031(2) 0.048(4) 1.00000 Uiso N
C11 0.6808(3) 0.5225(3) 0.0650(3) 0.052(2) 1.00000 Uiso C
H11 0.7895 0.5478 0.0966 0.052 1.00000 Uiso H
C12 0.6657(5) 0.5068(4) -0.0206(3) 0.050(4) 1.00000 Uiso C
C13 0.5032(4) 0.4690(6) -0.0669(5) 0.052(2) 1.00000 Uiso C
H13 0.4931 0.4585 -0.1243 0.052 1.00000 Uiso H
C14 0.3554(5) 0.4467(2) -0.0284(2) 0.052(2) 1.00000 Uiso C
H14 0.2467 0.4215 -0.0600 0.052 1.00000 Uiso H
C15 0.3703(5) 0.4621(6) 0.0569(1) 0.052(2) 1.00000 Uiso C
H15 0.2719 0.4472 0.0832 0.052 1.00000 Uiso H
C16 0.8257(1) 0.5309(5) -0.0632(1) 0.054(3) 1.00000 Uiso C
H16A 0.8156 0.4530 -0.1119 0.054 1.00000 Uiso H
H16B 0.8333 0.6570 -0.0809 0.054 1.00000 Uiso H
O2 0.9794(5) 0.4839(5) -0.0071(4) 0.055(3) 1.00000 Uiso O
H2 0.9585 0.3958 0.0210 0.055 1.00000 Uiso H

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

# 6. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

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
Pd C1 1.993(4) . .
Pd C2 1.998(3) . .
Pd C3 1.999(4) . .
Pd C4 1.993(4) . .
C1 N1 1.130(4) . .
C2 N2 1.136(3) . .
C3 N3 1.139(3) . .
C4 N4 1.135(4) . .
Fe N1 2.044(3) . .
Fe N2 2.251(3) . 1_565
Fe N3 2.386(3) . 1_665
Fe N4 2.173(4) . 1_655
Fe N5 2.259(12) . .
Fe N6 2.244(7) . .

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
Pd C1 N1 170.7(5) . . .
Pd C2 N2 175.2(5) . . .
Pd C3 N3 177.3(3) . . .
Pd C4 N4 176.0(4) . . .
Fe N1 C1 166.2(3) . . .
Fe N2 C2 171.22(19) . 1_565 1_565
Fe N3 C3 170.0(3) . 1_665 1_665
Fe N4 C4 163.8(5) . 1_655 1_655
####################################################################### 
# 
# 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_Fe3PyM-TCNPt
_database_code_depnum_ccdc_archive 'CCDC 2173349'
loop_
_audit_author_name
_audit_author_address
'Manuel Avila'
;Instituto Politecnico Nacional
Mexico
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2025-02-20 downloaded from the CCDC.
;
#=============================================================================

# 1. CHEMICAL DATA

_chemical_formula_moiety         'C16 H14 Fe N6 O2 Pt'
_chemical_formula_sum            'C16 H14 Fe N6 O2 Pt'
_chemical_formula_weight         573.26

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
-1.13360 3.19740
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
pt 27.00590 1.51293 17.76390 8.81174 15.71310 0.42459 5.78370 38.61030 11.68830
-4.59320 6.92640
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
0.01810 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
0.03110 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
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
0.04920 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 2. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y+1/2,-z

_cell_length_a                   7.6869(4)
_cell_length_b                   7.2881(1)
_cell_length_c                   16.2866(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.433(5)
_cell_angle_gamma                90.0000
_cell_volume                     900.09(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(1)

_exptl_crystal_density_diffrn    2.115
_exptl_crystal_F_000             544.0

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

# 3. EXPERIMENTAL DATA

_diffrn_ambient_temperature      296(1)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker D8 Advanced Eco'
_diffrn_detector_type            'Bruker Lynxeye'

_pd_meas_number_of_points        2540
_pd_meas_2theta_range_min        8.12670
_pd_meas_2theta_range_max        60.01189
_pd_meas_2theta_range_inc        0.020443

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

# 4. REFINEMENT DATA

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points

_pd_proc_ls_prof_R_factor        4.1881
_pd_proc_ls_prof_wR_factor       4.7915
_pd_proc_ls_prof_wR_expected     2.7809

#  Items related to LS refinement

_refine_ls_R_I_factor            2.7923
_refine_ls_goodness_of_fit_all   1.723
_refine_ls_shift/su_max          0.002
_refine_ls_number_reflns         721
_refine_ls_number_parameters     1
_refine_ls_number_restraints     8

# Items to identify the used programs

_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 2022)'
_computing_molecular_graphics    'DIAMOND (Branderbug, 2022)'

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

# 5. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Fe 0.5165(4) 0.5296(4) 0.2634(5) 0.036(5) 1.00000 Uiso Fe
Pt 0.0018(4) 0.0028(4) 0.2534(1) 0.041(5) 1.00000 Uiso Pt
C1 0.1781(1) 0.1998(4) 0.2442(4) 0.043(4) 1.00000 Uiso C
N1 0.2855(4) 0.3000(5) 0.2332(4) 0.044(6) 1.00000 Uiso N
C2 0.1969(3) -0.1763(2) 0.2502(5) 0.043(4) 1.00000 Uiso C
N2 0.3222(4) -0.2604(2) 0.2508(5) 0.044(6) 1.00000 Uiso N
C3 -0.2026(3) -0.1673(2) 0.2467(4) 0.043(4) 1.00000 Uiso C
N3 -0.3168(4) -0.2593(2) 0.2571(2) 0.044(6) 1.00000 Uiso N
C4 -0.1833(2) 0.1874(6) 0.2660(4) 0.043(4) 1.00000 Uiso C
N4 -0.2503(2) 0.3238(5) 0.2747(1) 0.044(6) 1.00000 Uiso N
N5 0.5092(5) 0.5036(2) 0.4018(4) 0.045(4) 1.00000 Uiso N
C5 0.3500(5) 0.5242(4) 0.4301(6) 0.046(4) 1.00000 Uiso C
H5 0.2465 0.5418 0.3926 0.046 1.00000 Uiso H
C6 0.3461(1) 0.5185(5) 0.5146(4) 0.046(1) 1.00000 Uiso C
C7 0.5011(3) 0.4922(4) 0.5700(4) 0.046(4) 1.00000 Uiso C
H7 0.4983 0.4884 0.6268 0.046 1.00000 Uiso H
C8 0.6603(2) 0.4716(5) 0.5416(4) 0.046(4) 1.00000 Uiso C
H8 0.7638 0.4541 0.5792 0.046 1.00000 Uiso H
C9 0.6644(1) 0.4773(6) 0.4571(5) 0.046(4) 1.00000 Uiso C
H9 0.7707 0.4636 0.4374 0.046 1.00000 Uiso H
C10 0.1735(5) 0.5408(3) 0.5462(5) 0.048(4) 1.00000 Uiso C
H10A 0.1753 0.4687 0.5964 0.048 1.00000 Uiso H
H10B 0.1567 0.6685 0.5598 0.048 1.00000 Uiso H
O1 0.0328(2) 0.4816(4) 0.4844(5) 0.050(1) 1.00000 Uiso O
H1 0.0469 0.3732 0.4735 0.050 1.00000 Uiso H
N6 0.4961(6) 0.5372(4) 0.1313(4) 0.045(4) 1.00000 Uiso N
C11 0.6374(2) 0.5350(2) 0.0885(5) 0.046(4) 1.00000 Uiso C
H11 0.7496 0.5663 0.1153 0.046 1.00000 Uiso H
C12 0.6101(5) 0.4857(5) 0.0054(2) 0.046(1) 1.00000 Uiso C
C13 0.4424(2) 0.4394(5) -0.0338(4) 0.046(4) 1.00000 Uiso C
H13 0.4242 0.4063 -0.0898 0.046 1.00000 Uiso H
C14 0.3012(4) 0.4417(4) 0.0090(5) 0.046(4) 1.00000 Uiso C
H14 0.1890 0.4103 -0.0178 0.046 1.00000 Uiso H
C15 0.3282(2) 0.4911(5) 0.0922(4) 0.046(4) 1.00000 Uiso C
H15 0.2341 0.4932 0.1215 0.046 1.00000 Uiso H
C16 0.7627(6) 0.4824(6) -0.0424(2) 0.048(4) 1.00000 Uiso C
H16A 0.8132 0.3602 -0.0405 0.048 1.00000 Uiso H
H16B 0.7215 0.5138 -0.1002 0.048 1.00000 Uiso H
O2 0.8927(1) 0.6105(3) -0.0066(3) 0.050(1) 1.00000 Uiso O
H2 0.9569 0.6440 0.0359 0.050 1.00000 Uiso H

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

# 6. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

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
Pt C1 1.997(4) . .
Pt C2 1.995(4) . .
Pt C3 1.990(4) . .
Pt C4 1.993(4) . .
C1 N1 1.138(4) . .
C2 N2 1.140(4) . .
C3 N3 1.139(4) . .
C4 N4 1.139(5) . .
Fe N1 2.431(5) . .
Fe N2 2.125(4) . 1_565
Fe N3 2.016(4) . 1_665
Fe N4 2.321(4) . 1_655
Fe N5 2.272(10) . .
Fe N6 2.132(10) . .

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
Pt C1 N1 172.7(4) . . .
Pt C2 N2 171.4(3) . . .
Pt C3 N3 168.3(5) . . .
Pt C4 N4 161.2(3) . . .
Fe N1 C1 159.2(6) . . .
Fe N2 C2 165.3(3) . 1_565 1_565
Fe N3 C3 165.6(3) . 1_665 1_665
Fe N4 C4 155.9(3) . 1_655 1_655
####################################################################### 
# 
# 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_Fe3PyM-TCNNi
_database_code_depnum_ccdc_archive 'CCDC 2173350'
loop_
_audit_author_name
_audit_author_address
'Manuel Avila'
;Instituto Politecnico Nacional
Mexico
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2025-02-20 downloaded from the CCDC.
;
#=============================================================================

# 1. CHEMICAL DATA

_chemical_formula_moiety         'C16 H14 Fe N6 Ni O2'
_chemical_formula_sum            'C16 H14 Fe N6 Ni O2'
_chemical_formula_weight         436.87

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
-1.13360 3.19740
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ni 12.83760 3.87850 7.29200 0.25650 4.44380 12.17630 2.38000 66.34210 1.03410
-3.00290 0.50900
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
0.01810 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
0.03110 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
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
0.04920 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 2. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x,y+1/2,-z

_cell_length_a                   7.2527(5)
_cell_length_b                   7.2809(1)
_cell_length_c                   16.1197(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.530(6)
_cell_angle_gamma                90.0000
_cell_volume                     850.92(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(1)

_exptl_crystal_density_diffrn    1.705
_exptl_crystal_F_000             444.0

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

# 3. EXPERIMENTAL DATA

_diffrn_ambient_temperature      296(1)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Bruker D8 Advanced Eco'
_diffrn_detector_type            'Bruker Lynxeye'

_pd_meas_number_of_points        2540
_pd_meas_2theta_range_min        8.12670
_pd_meas_2theta_range_max        60.01189
_pd_meas_2theta_range_inc        0.020443

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

# 4. REFINEMENT DATA

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points

_pd_proc_ls_prof_R_factor        3.0428
_pd_proc_ls_prof_wR_factor       3.6097
_pd_proc_ls_prof_wR_expected     2.1062

#  Items related to LS refinement

_refine_ls_R_I_factor            4.159
_refine_ls_goodness_of_fit_all   1.714
_refine_ls_shift/su_max          0.002
_refine_ls_number_reflns         622
_refine_ls_number_parameters     1
_refine_ls_number_restraints     8

# Items to identify the used programs

_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 2022)'
_computing_molecular_graphics    'DIAMOND (Branderbug, 2022)'

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

# 5. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Fe 0.4966(4) 0.5051(4) 0.2605(4) 0.045(2) 1.00000 Uiso Fe
Ni 0.0069(4) 0.0036(5) 0.2436(5) 0.042(4) 1.00000 Uiso Ni
C1 0.1871(3) 0.1921(5) 0.2478(4) 0.052(4) 1.00000 Uiso C
N1 0.3162(4) 0.2815(6) 0.2410(2) 0.055(5) 1.00000 Uiso N
C2 0.1969(4) -0.1704(2) 0.2449(2) 0.052(4) 1.00000 Uiso C
N2 0.3015(3) -0.2853(2) 0.2336(4) 0.055(5) 1.00000 Uiso N
C3 -0.1882(1) -0.1656(3) 0.2414(4) 0.052(4) 1.00000 Uiso C
N3 -0.3114(2) -0.2602(1) 0.2525(3) 0.055(5) 1.00000 Uiso N
C4 -0.1635(3) 0.1973(3) 0.2518(4) 0.052(4) 1.00000 Uiso C
N4 -0.2810(4) 0.3014(4) 0.2437(5) 0.055(5) 1.00000 Uiso N
N5 0.4600(5) 0.4426(3) 0.3874(3) 0.055(3) 1.00000 Uiso N
C5 0.3158(2) 0.4185(4) 0.4408(4) 0.058(3) 1.00000 Uiso C
H5 0.1991 0.3866 0.4201 0.058 1.00000 Uiso H
C6 0.3461(4) 0.4420(5) 0.5251(4) 0.056(4) 1.00000 Uiso C
C7 0.5203(4) 0.4897(1) 0.5551(5) 0.058(3) 1.00000 Uiso C
H7 0.5407 0.5056 0.6119 0.058 1.00000 Uiso H
C8 0.6646(4) 0.5138(3) 0.5017(4) 0.058(3) 1.00000 Uiso C
H8 0.7812 0.5456 0.5224 0.058 1.00000 Uiso H
C9 0.6342(1) 0.4902(3) 0.4173(3) 0.058(3) 1.00000 Uiso C
H9 0.7301 0.5063 0.3808 0.058 1.00000 Uiso H
C10 0.1904(2) 0.4164(1) 0.5843(4) 0.059(5) 1.00000 Uiso C
H10A 0.1899 0.2909 0.6045 0.059 1.00000 Uiso H
H10B 0.2075 0.4977 0.6316 0.059 1.00000 Uiso H
O1 0.0198(6) 0.4558(5) 0.5427(4) 0.060(2) 1.00000 Uiso O
H1 0.0691 0.5485 0.5249 0.060 1.00000 Uiso H
N6 0.4937(3) 0.4833(4) 0.1397(5) 0.055(3) 1.00000 Uiso N
C11 0.6667(4) 0.4644(1) 0.1067(1) 0.058(3) 1.00000 Uiso C
H11 0.7709 0.4571 0.1414 0.058 1.00000 Uiso H
C12 0.6837(3) 0.4562(4) 0.0214(1) 0.056(4) 1.00000 Uiso C
C13 0.5275(1) 0.4671(4) -0.0297(3) 0.058(3) 1.00000 Uiso C
H13 0.5389 0.4616 -0.0869 0.058 1.00000 Uiso H
C14 0.3543(2) 0.4860(5) 0.0037(4) 0.058(3) 1.00000 Uiso C
H14 0.2501 0.4934 -0.0310 0.058 1.00000 Uiso H
C15 0.3372(4) 0.4941(2) 0.0887(5) 0.058(3) 1.00000 Uiso C
H15 0.2216 0.5067 0.1117 0.058 1.00000 Uiso H
C16 0.8715(4) 0.4355(5) -0.0158(4) 0.059(5) 1.00000 Uiso C
H16A 0.8612 0.3647 -0.0666 0.059 1.00000 Uiso H
H16B 0.9206 0.5556 -0.0289 0.059 1.00000 Uiso H
O2 0.9920(1) 0.3451(1) 0.0419(3) 0.060(2) 1.00000 Uiso O
H2 0.8988 0.2929 0.0572 0.060 1.00000 Uiso H

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

# 6. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

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
Ni C1 1.895(5) . .
Ni C2 1.872(4) . .
Ni C3 1.876(4) . .
Ni C4 1.882(4) . .
C1 N1 1.148(4) . .
C2 N2 1.147(3) . .
C3 N3 1.146(2) . .
C4 N4 1.145(4) . .
Fe N1 2.107(5) . .
Fe N2 2.118(4) . 1_565
Fe N3 2.210(3) . 1_665
Fe N4 2.213(4) . 1_655
Fe N5 2.119(8) . .
Fe N6 1.953(10) . .

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
Ni C1 N1 166.1(4) . . .
Ni C2 N2 169.0(4) . . .
Ni C3 N3 169.3(6) . . .
Ni C4 N4 167.4(6) . . .
Fe N1 C1 158.2(4) . . .
Fe N2 C2 159.1(5) . 1_565 1_565
Fe N3 C3 165.7(2) . 1_665 1_665
Fe N4 C4 166.4(7) . 1_655 1_655
