# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_goz8
_database_code_depnum_ccdc_archive 'CCDC 1041768'
_audit_update_record             
;
2015-01-01 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   4.9063(2)
_cell_length_b                   13.3753(5)
_cell_length_c                   11.7380(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.4560(10)
_cell_angle_gamma                90
_cell_volume                     757.495
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.70457(7) 0.67202(3) 0.21547(3)
O1 O 0.9771(2) 0.66850(9) 0.18526(10)
O2 O 0.5688(2) 0.57702(9) 0.18923(11)
O3 O 0.7329(3) 0.69224(10) 0.33725(10)
O4 O 0.5435(2) 0.75016(9) 0.14981(10)
N1 N -0.2037(3) 0.35870(10) 0.20542(11)
H1 H -0.282(4) 0.3444(15) 0.2604(18)
N2 N 0.1600(3) 0.47114(10) 0.29945(11)
H2 H 0.285(4) 0.5105(16) 0.2806(16)
N3 N 0.2164(3) 0.55451(10) 0.47296(11)
N4 N -0.1375(3) 0.43018(10) 0.42681(11)
N5 N 0.0874(3) 0.42601(10) 0.10353(11)
N6 N -0.1034(3) 0.36553(11) 0.03741(12)
H3 H -0.100(4) 0.3599(16) -0.0301(19)
C1 C -0.2752(3) 0.32484(12) 0.09677(13)
H4 H -0.417(4) 0.2800(16) 0.0688(17)
C2 C 0.0181(3) 0.42015(11) 0.20630(13)
C3 C 0.0743(3) 0.48525(11) 0.40336(13)
N1 N 0.2037(3) 0.64130(10) 0.79458(11)
H1 H 0.282(4) 0.6556(15) 0.7396(18)
N2 N -0.1600(3) 0.52886(10) 0.70055(11)
H2 H -0.285(4) 0.4895(16) 0.7194(16)
N3 N -0.2164(3) 0.44549(10) 0.52704(11)
N4 N 0.1375(3) 0.56982(10) 0.57319(11)
N5 N -0.0874(3) 0.57399(10) 0.89647(11)
N6 N 0.1034(3) 0.63447(11) 0.96259(12)
H3 H 0.100(4) 0.6401(16) 1.0301(19)
C1 C 0.2752(3) 0.67516(12) 0.90323(13)
H4 H 0.417(4) 0.7200(16) 0.9312(17)
C2 C -0.0181(3) 0.57985(11) 0.79370(13)
C3 C -0.0743(3) 0.51475(11) 0.59664(13)

#END
_chemical_name_systematic        'Tel-Aviv University'
_chemical_name_common            
'N3,N6-di(1H-1,2,4-triazol-5-yl)-1,2,4,5-tetrazine-3,6-diamine Perchlorate salt'
_exptl_crystal_colour            Yellow
_exptl_crystal_description       needle
_diffrn_ambient_temperature      110
_chemical_formula_moiety         'C6H8N12 2(ClO4)'
_chemical_formula_sum            C6H8Cl2N12O8
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Water'
####################################################################### 
# 
# 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_goz7sq
_database_code_depnum_ccdc_archive 'CCDC 1041769'
_audit_update_record             
;
2015-01-01 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   3.8323(4)
_cell_length_b                   17.6530(19)
_cell_length_c                   22.906(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.488(5)
_cell_angle_gamma                90
_cell_volume                     1546.76
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.6027(3) 0.60369(7) 0.31137(5)
O2 O 0.9005(3) 0.49893(7) 0.31701(5)
N3 N 0.7004(3) 0.54347(7) 0.29129(5)
C4 C 0.5695(3) 0.52420(8) 0.23233(6)
N5 N 0.6525(3) 0.45932(7) 0.20904(5)
N6 N 0.4856(3) 0.46569(6) 0.15505(5)
H6 H 0.4851 0.4312 0.1273
C7 C 0.3210(3) 0.53331(7) 0.15075(6)
N8 N 0.3696(3) 0.57257(7) 0.20019(5)
N9 N 0.1271(3) 0.56261(7) 0.10386(5)
H9 H 0.0334 0.6075 0.1086
C10 C 0.0647(4) 0.52935(8) 0.05076(6)
N11 N -0.1451(3) 0.56836(7) 0.01229(5)
N12 N 0.2128(3) 0.46205(7) 0.03992(5)
O1 O -0.6027(3) 0.39631(7) -0.31137(5)
O2 O -0.9005(3) 0.50107(7) -0.31701(5)
N3 N -0.7004(3) 0.45653(7) -0.29129(5)
C4 C -0.5695(3) 0.47580(8) -0.23233(6)
N5 N -0.6525(3) 0.54068(7) -0.20904(5)
N6 N -0.4856(3) 0.53431(6) -0.15505(5)
H6 H -0.4851 0.5688 -0.1273
C7 C -0.3210(3) 0.46669(7) -0.15075(6)
N8 N -0.3696(3) 0.42743(7) -0.20019(5)
N9 N -0.1271(3) 0.43739(7) -0.10386(5)
H9 H -0.0334 0.3925 -0.1086
C10 C -0.0647(4) 0.47065(8) -0.05076(6)
N11 N 0.1451(3) 0.43164(7) -0.01229(5)
N12 N -0.2128(3) 0.53795(7) -0.03992(5)
O13 O -0.1614(3) 0.70039(6) 0.12624(5)
C14 C -0.1420(4) 0.71515(8) 0.17931(6)
H14 H -0.0322 0.6789 0.2050
N15 N -0.2629(3) 0.77785(7) 0.20306(5)
C16 C -0.4294(4) 0.83686(8) 0.16689(7)
H16A H -0.5232 0.8148 0.1299
H16B H -0.2570 0.8759 0.1589
H16C H -0.6202 0.8596 0.1875
C17 C -0.2161(4) 0.79150(9) 0.26566(7)
H17A H -0.0773 0.8376 0.2727
H17B H -0.0944 0.7483 0.2845
H17C H -0.4451 0.7978 0.2819
O19 O 0.6777(3) 0.33319(6) 0.10844(5)
C20 C 0.6672(4) 0.30805(8) 0.05845(7)
H20 H 0.5588 0.3383 0.0282
N21 N 0.7971(3) 0.24131(7) 0.04357(5)
C22 C 0.9659(5) 0.19226(9) 0.08791(7)
H22A H 1.1161 0.1558 0.0692
H22B H 0.7873 0.1650 0.1085
H22C H 1.1079 0.2230 0.1159
C23 C 0.7689(5) 0.21513(10) -0.01645(7)
H23A H 0.6431 0.2529 -0.0410
H23B H 0.6411 0.1670 -0.0186
H23C H 1.0034 0.2077 -0.0303

#END
_chemical_name_systematic        
N,N'-(1,2,4,5-tetrazine-3,6-diyl)bis(N-(3-nitro-1H-1,2,4-triazol-5-yl)nitramide
_exptl_crystal_colour            Yellow
_exptl_crystal_description       Needle
_diffrn_ambient_temperature      110
_chemical_formula_moiety         'C6H4N14O4, 4(C3H7NO)'
_chemical_formula_sum            C18H32N18O8
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dimethylformamide'
