# 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 2020

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

data_Fe(C6N)2[Fe(CN)5NO]-300K
_database_code_depnum_ccdc_archive 'CCDC 1972648'
loop_
_audit_author_name
_audit_author_address
'Joelis Rodriguez Hernandez'
;Centro de Investigacion en Quimica Aplicada
Mexico
;
_audit_update_record             
;
2019-12-17 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; iron methylpyridine pentacyanonitrosilferrates (II)
;
_chemical_formula_structural     Fe(C6N)2[Fe(CN)5NO]
_chemical_formula_sum            'Fe2 C17 N8 O1'

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
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.00200 0.00200
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
0.00400 0.00300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690
0.30100 0.84500
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
0.00800 0.00600
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           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                   9.8979(2)
_cell_length_b                   14.8359(4)
_cell_length_c                   7.3795(1)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.826(1)
_cell_angle_gamma                90.0000
_cell_volume                     1042.40(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    300
_cell_special_details            
; ?
;

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

# 9. 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
Fee 0.9819(1) 0.5453(1) 0.5102(1) 0.038(2) 1.00000 Uiso Fe
Fei 0.9934(1) 0.8116(1) 0.9962(1) 0.038(2) 1.00000 Uiso Fe
C1 0.9824(3) 0.9098(2) 0.8236(3) 0.068(3) 1.00000 Uiso C
N1 0.9725(3) 0.9717(4) 0.7314(4) 0.068(3) 1.00000 Uiso N
C2 0.9948(3) 0.7260(4) 0.8009(3) 0.068(3) 1.00000 Uiso C
N2 1.0010(2) 0.6738(3) 0.6931(5) 0.068(3) 1.00000 Uiso N
C3 0.9889(5) 0.8971(5) 1.1844(5) 0.068(3) 1.00000 Uiso C
N3 0.9861(4) 0.9481(4) 1.2965(3) 0.068(3) 1.00000 Uiso N
C4 0.9982(4) 0.7120(2) 1.1661(4) 0.068(3) 1.00000 Uiso C
N4 0.9964(3) 0.6522(2) 1.2605(2) 0.068(3) 1.00000 Uiso N
C5 0.7924(3) 0.8065(3) 0.9345(2) 0.068(3) 1.00000 Uiso C
N5 0.6743(2) 0.8096(3) 0.9054(3) 0.068(3) 1.00000 Uiso N
N6 1.1612(2) 0.8178(3) 1.0418(1) 0.068(3) 1.00000 Uiso N
O1 1.2789(2) 0.8228(5) 1.0673(5) 0.068(3) 1.00000 Uiso O
N7 1.2216(5) 0.5264(4) 0.6004(3) 0.068(3) 1.00000 Uiso N
C6 1.2849(4) 0.6095(4) 0.5990(3) 0.068(3) 1.00000 Uiso C
C7 1.4290(4) 0.6172(2) 0.6690(3) 0.068(3) 1.00000 Uiso C
C8 1.5082(3) 0.5418(2) 0.7397(4) 0.068(3) 1.00000 Uiso C
C9 1.4448(3) 0.4587(2) 0.7410(4) 0.068(3) 1.00000 Uiso C
C10 1.3007(4) 0.4510(4) 0.6710(5) 0.068(3) 1.00000 Uiso C
C11 1.6655(5) 0.5502(4) 0.8162(3) 0.068(3) 1.00000 Uiso C
N8 0.7426(2) 0.5189(6) 0.3413(2) 0.068(3) 1.00000 Uiso N
C12 0.6600(2) 0.4433(4) 0.3371(2) 0.068(3) 1.00000 Uiso C
C13 0.5151(2) 0.4501(3) 0.2880(3) 0.068(3) 1.00000 Uiso C
C14 0.4521(3) 0.5333(3) 0.2428(4) 0.068(3) 1.00000 Uiso C
C15 0.5348(4) 0.6089(4) 0.2471(5) 0.068(3) 1.00000 Uiso C
C16 0.6797(4) 0.6022(5) 0.2961(3) 0.068(3) 1.00000 Uiso C
C17 0.2941(2) 0.5415(5) 0.1891(3) 0.068(3) 1.00000 Uiso C

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.
####################################################################### 
# 
# 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_Fe(C7NO)2[Fe(CN)5NO]-300K
_database_code_depnum_ccdc_archive 'CCDC 1972650'
loop_
_audit_author_name
_audit_author_address
'Joelis Rodriguez Hernandez'
;Centro de Investigacion en Quimica Aplicada
Mexico
;
_audit_update_record             
;
2019-12-17 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; iron Acetylpyridine pentacyanonitrosilferrates (II)
;

_chemical_formula_structural     Fe(C7NO)2[Fe(CN)5NO]
_chemical_formula_sum            'Fe2 C19 N8 O3'


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
0.30100 0.84500
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
0.00200 0.00200
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
0.00400 0.00300
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
0.00800 0.00600
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_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   21.2004(2)
_cell_length_b                   15.0384(2)
_cell_length_c                   7.2541(1)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2312.75(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    300
_cell_special_details            
; ?
;

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

# 9. 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
Fee 0.0012(1) 1.0011(1) -0.2521(1) 0.038(2) 1.00000 Uiso Fe
Fei 0.0165(1) 0.7541(1) 0.2487(1) 0.038(2) 1.00000 Uiso Fe
C1 0.0303(2) 0.6651(2) 0.4337(4) 0.068(2) 1.00000 Uiso C
N1 0.0428(2) 0.6116(3) 0.5368(3) 0.068(2) 1.00000 Uiso N
C2 0.0015(5) 0.8406(3) 0.0571(3) 0.068(2) 1.00000 Uiso C
N2 -0.0089(3) 0.8890(3) -0.058(4) 0.068(2) 1.00000 Uiso N
C3 0.1042(5) 0.7535(4) 0.2028(4) 0.068(2) 1.00000 Uiso C
N3 0.1565(4) 0.7531(4) 0.1755(4) 0.068(2) 1.00000 Uiso N
C4 0.0077(3) 0.6632(4) 0.0650(2) 0.068(2) 1.00000 Uiso C
N4 0.0074(3) 0.6086(2) -0.0421(3) 0.068(2) 1.00000 Uiso N
C5 0.0249(4) 0.8426(3) 0.4397(4) 0.068(2) 1.00000 Uiso C
N5 0.0287(3) 0.8922(2) 0.5562(3) 0.068(2) 1.00000 Uiso N
N6 -0.058(2) 0.7523(2) 0.2877(3) 0.068(2) 1.00000 Uiso N
O1 -0.1105(2) 0.7550(2) 0.3150(4) 0.068(2) 1.00000 Uiso O
N7 0.1179(3) 0.5257(3) 0.8037(4) 0.068(2) 1.00000 Uiso N
C6 0.2415(4) 0.4955(4) 0.8117(4) 0.068(2) 1.00000 Uiso C
C7 0.2199(4) 0.5776(3) 0.7877(2) 0.068(2) 1.00000 Uiso C
C8 0.1582(3) 0.5928(4) 0.7836(2) 0.068(2) 1.00000 Uiso C
C9 0.1394(4) 0.4435(4) 0.8277(2) 0.068(2) 1.00000 Uiso C
C10 0.2012(5) 0.4283(3) 0.8318(3) 0.068(2) 1.00000 Uiso C
C11 0.3032(3) 0.4803(3) 0.8157(3) 0.068(2) 1.00000 Uiso C
C12 0.3248(3) 0.3982(3) 0.8398(3) 0.068(2) 1.00000 Uiso C
O2 0.3435(2) 0.5475(2) 0.7956(4) 0.068(2) 1.00000 Uiso O
N8 0.0983(4) 0.9754(2) 0.8124(4) 0.068(2) 1.00000 Uiso N
C13 0.1566(4) 1.0080(3) 0.8170(5) 0.068(2) 1.00000 Uiso C
C14 0.2056(2) 0.9532(4) 0.8302(5) 0.068(2) 1.00000 Uiso C
C15 0.1964(2) 0.8659(5) 0.8388(4) 0.068(2) 1.00000 Uiso C
C16 0.0885(3) 0.8877(5) 0.8210(3) 0.068(2) 1.00000 Uiso C
C17 0.1381(3) 0.8333(3) 0.8343(2) 0.068(2) 1.00000 Uiso C
C18 0.2453(3) 0.8111(2) 0.8519(2) 0.068(2) 1.00000 Uiso C
C19 0.2362(4) 0.7238(2) 0.8606(2) 0.068(2) 1.00000 Uiso C
O3 0.3037(5) 0.8438(3) 0.8565(2) 0.068(2) 1.00000 Uiso O

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

####################################################################### 
# 
# 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_Fe(C6NO)2[Fe(CN)5NO]-300K
_database_code_depnum_ccdc_archive 'CCDC 1972649'
loop_
_audit_author_name
_audit_author_address
'Joelis Rodriguez Hernandez'
;Centro de Investigacion en Quimica Aplicada
Mexico
;
_audit_update_record             
;
2019-12-17 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; iron pyridinecarboxaldehyde pentacyanonitrosilferrates (II)
;

_chemical_formula_structural     Fe(C6NO)2[Fe(CN)5NO]
_chemical_formula_sum            'Fe2 C17 N8 O3'

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
0.30100 0.84500
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
0.00200 0.00200
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
0.00400 0.00300
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
0.00800 0.00600
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           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                   7.3006(1)
_cell_length_b                   14.8714(2)
_cell_length_c                   9.7573(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.062(1)
_cell_angle_gamma                90.0000
_cell_volume                     1035.97(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    300
_cell_special_details            
; ?
;

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

# 9. 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
Fee 0.0111(1) 0.0195(1) 0.5248(1) 0.038(2) 1.00000 Uiso Fe
Fei 0.5095(1) 0.2791(1) 0.5173(1) 0.038(2) 1.00000 Uiso Fe
C1 0.6995(2) 0.1881(3) 0.5396(3) 0.068(2) 1.00000 Uiso C
N1 0.8073(2) 0.1333(2) 0.5420(3) 0.068(2) 1.00000 Uiso N
C2 0.3123(3) 0.3677(2) 0.4958(4) 0.068(2) 1.00000 Uiso C
N2 0.1932(4) 0.4174(4) 0.4860(5) 0.068(2) 1.00000 Uiso N
C3 0.5010(4) 0.2765(4) 0.3225(5) 0.068(2) 1.00000 Uiso C
N3 0.4960(3) 0.2749(3) 0.2063(4) 0.068(2) 1.00000 Uiso N
C4 0.3190(2) 0.1882(2) 0.4889(4) 0.068(2) 1.00000 Uiso C
N4 0.2100(2) 0.1334(3) 0.4625(3) 0.068(2) 1.00000 Uiso N
C5 0.7071(3) 0.3676(3) 0.5484(3) 0.068(2) 1.00000 Uiso C
N5 0.8270(5) 0.4172(2) 0.5704(3) 0.068(2) 1.00000 Uiso N
N6 0.5166(5) 0.2790(4) 0.6829(2) 0.068(2) 1.00000 Uiso N
O1 0.5216(3) 0.2831(5) 0.7992(3) 0.068(2) 1.00000 Uiso O
N7 0.1239(3) 0.0337(4) 0.7542(2) 0.068(2) 1.00000 Uiso N
C6 0.1721(3) -0.0530(3) 0.7992(2) 0.068(2) 1.00000 Uiso C
C7 0.2337(2) -0.0698(4) 0.9406(4) 0.068(2) 1.00000 Uiso C
C8 0.2463(3) 0.0001(3) 1.0356(4) 0.068(2) 1.00000 Uiso C
C9 0.1980(5) 0.0868(3) 0.9905(3) 0.068(2) 1.00000 Uiso C
C10 0.1364(5) 0.1037(2) 0.8490(2) 0.068(2) 1.00000 Uiso C
C11 0.3118(2) -0.0178(2) 1.1860(2) 0.068(2) 1.00000 Uiso C
O2 0.4478(5) 0.0211(5) 1.2514(2) 0.068(2) 1.00000 Uiso O
N8 -0.0992(3) 0.0475(4) 0.2346(4) 0.068(2) 1.00000 Uiso N
C12 -0.1371(3) 0.0998(4) 0.1148(4) 0.068(2) 1.00000 Uiso C
C13 -0.2302(2) 0.0625(2) -0.0102(3) 0.068(2) 1.00000 Uiso C
C14 -0.2846(4) -0.0268(3) -0.0139(3) 0.068(2) 1.00000 Uiso C
C15 -0.2467(3) -0.0790(3) 0.1060(4) 0.068(2) 1.00000 Uiso C
C16 -0.1535(4) -0.0417(4) 0.2310(4) 0.068(2) 1.00000 Uiso C
C17 -0.3835(2) -0.0665(4) -0.1468(2) 0.068(2) 1.00000 Uiso C
O3 -0.3191(2) -0.1316(3) -0.1941(2) 0.068(2) 1.00000 Uiso O


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

####################################################################### 
# 
# 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_Fe(C7H7N)2[e(CN)5NO]
_database_code_depnum_ccdc_archive 'CCDC 1980297'
loop_
_audit_author_name
_audit_author_address
'Joelis Rodriguez Hernandez'
;Centro de Investigacion en Quimica Aplicada
Mexico
;
_audit_update_record             
;
2020-01-27 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
; iron vinylpyridine pentacyanonitrosilferrates (II)
;

_chemical_formula_structural     Fe(C7N)2[Fe(CN)5NO]
_chemical_formula_sum            'Fe2 C19 N8 O1'

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

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

# 6. 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                   7.2712(2)
_cell_length_b                   15.0207(4)
_cell_length_c                   10.7144(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.20(1)
_cell_angle_gamma                90.0000
_cell_volume                     1098.22(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    300
_cell_special_details            
; ?
;

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

# 9. 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
Fee 0.0023(2) 0.1785(3) 0.0369(1) 0.03800 1.00000 Uiso Fe
Fei 0.4801(1) 0.4307(2) 0.0104(2) 0.03800 1.00000 Uiso Fe
C1 0.3136(2) 0.3344(1) 0.0254(2) 0.03800 1.00000 Uiso C
N1 0.2222(4) 0.2766(1) 0.0381(2) 0.03800 1.00000 Uiso N
C2 0.6658(4) 0.3438(1) -0.0053(3) 0.03800 1.00000 Uiso C
N2 0.7663(2) 0.2909(2) -0.0190(3) 0.03800 1.00000 Uiso N
C3 0.6510(2) 0.5258(5) 0.0013(2) 0.03800 1.00000 Uiso C
N3 0.7435(5) 0.5861(2) 0.00000 0.03800 1.00000 Uiso N
C4 0.3026(1) 0.5174(2) 0.0285(2) 0.03800 1.00000 Uiso C
N4 0.1969(2) 0.5690(5) 0.0394(2) 0.03800 1.00000 Uiso N
C5 0.3688(2) 0.4348(2) -0.1812(2) 0.03800 1.00000 Uiso C
N5 0.3109(2) 0.4378(2) -0.2934(3) 0.03800 1.00000 Uiso N
N6 0.5786(1) 0.4293(4) 0.1695(3) 0.03800 1.00000 Uiso N
O 0.6417(4) 0.4337(4) 0.2817(3) 0.03800 1.00000 Uiso O
N7 0.1555(4) 0.2230(2) 0.2369(2) 0.03800 1.00000 Uiso N
C6 0.1145(2) 0.1387(5) 0.2632(4) 0.03800 1.00000 Uiso C
C7 0.1491(3) 0.1060(2) 0.3900(4) 0.03800 1.00000 Uiso C
C8 0.2313(4) 0.1632(1) 0.4967(3) 0.03800 1.00000 Uiso C
C9 0.2758(2) 0.2503(1) 0.4736(2) 0.03800 1.00000 Uiso C
C10 0.2354(1) 0.2766(3) 0.3431(2) 0.03800 1.00000 Uiso C
C11 0.2706(3) 0.1320(4) 0.6319(4) 0.03800 1.00000 Uiso C
C12 0.4163(2) 0.1599(3) 0.7414(3) 0.03800 1.00000 Uiso C
N8 0.8642(2) 0.2368(4) 0.7841(3) 0.03800 1.00000 Uiso N
C13 0.7796(2) 0.2838(1) 0.6712(2) 0.03800 1.00000 Uiso C
C14 0.7446(3) 0.2503(1) 0.5447(3) 0.03800 1.00000 Uiso C
C15 0.8001(1) 0.1630(2) 0.5333(1) 0.03800 1.00000 Uiso C
C16 0.8875(4) 0.1126(1) 0.6472(4) 0.03800 1.00000 Uiso C
C17 0.9160(5) 0.1522(2) 0.7691(2) 0.03800 1.00000 Uiso C
C18 0.7670(3) 0.1245(3) 0.4029(1) 0.03800 1.00000 Uiso C
C19 0.6193(4) 0.1447(4) 0.2896(2) 0.03800 1.00000 Uiso C

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