data_ZnTri2_70_Fddd_vTNfvZSw _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_70_Fddd_vTNfvZSw _chemical_name_systematic ; ZnTri2_70_Fddd_vTNfvZSw ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX -1.000 1.000 1.000 1.000 1. 000 -1.000 -1.000 1.000 -1.000 oF 3; SPGR Fddd ; _cell_length_a 12.7129 _cell_length_b 14.2942 _cell_length_c 15.1778 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2758.121 _cell_formula_units_Z 16 _symmetry_space_group_name_H-M 'F d d d' _symmetry_Int_Tables_number 70 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/4-x,1/4-y,z 3 x,1/4-y,1/4-z 4 1/4-x,y,1/4-z 5 -x,-y,-z 6 1/4+x,1/4+y,-z 7 -x,1/4+y,1/4+z 8 1/4+x,-y,1/4+z 9 x,1/2+y,1/2+z 10 1/2+x,y,1/2+z 11 1/2+x,1/2+y,z 12 1/4-x,3/4-y,1/2+z 13 3/4-x,1/4-y,1/2+z 14 3/4-x,3/4-y,z 15 x,3/4-y,3/4-z 16 1/2+x,1/4-y,3/4-z 17 1/2+x,3/4-y,1/4-z 18 1/4-x,1/2+y,3/4-z 19 3/4-x,y,3/4-z 20 3/4-x,1/2+y,1/4-z 21 -x,1/2-y,1/2-z 22 1/2-x,-y,1/2-z 23 1/2-x,1/2-y,-z 24 1/4+x,3/4+y,1/2-z 25 3/4+x,1/4+y,1/2-z 26 3/4+x,3/4+y,-z 27 -x,3/4+y,3/4+z 28 1/2-x,1/4+y,3/4+z 29 1/2-x,3/4+y,1/4+z 30 1/4+x,1/2-y,3/4+z 31 3/4+x,-y,3/4+z 32 3/4+x,1/2-y,1/4+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 32 0.56046 0.17272 0.44880 1.0000 H2 H 32 0.55010 0.44576 0.55031 1.0000 C1 C 32 0.54620 0.23307 0.49077 1.0000 C2 C 32 0.53876 0.37093 0.54246 1.0000 N1 N 32 0.49337 0.22951 0.56680 1.0000 N2 N 32 0.48842 0.31850 0.60046 1.0000 N3 N 32 0.57656 0.32147 0.47259 1.0000 Zn1 Zn 16 0.41602 0.12500 0.62500 1.0000 #End of data_ZnTri2_70_Fddd_vTNfvZSw data_JINRIK _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural JINRIK _chemical_name_systematic ; JINRIK ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 1.0 00 0.000 0.000 0.000 1.000 oP 3; SPGR Pnma ; _cell_length_a 7.7697 _cell_length_b 10.0236 _cell_length_c 17.4399 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1358.226 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,1/2-z 4 -x,1/2+y,-z 5 -x,-y,-z 6 1/2+x,y,1/2-z 7 1/2-x,1/2+y,1/2+z 8 x,1/2-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.53023 0.75000 0.03061 1.0000 H2 H 8 0.44648 0.45326 0.31137 1.0000 H3 H 8 0.45871 0.02774 0.11451 1.0000 H4 H 4 0.05456 0.75000 0.08319 1.0000 H5 H 4 0.25323 0.75000 0.01484 1.0000 H6 H 4 0.44943 0.75000 0.79224 1.0000 C1 C 4 0.64915 0.75000 0.06296 1.0000 C2 C 8 0.57770 0.48665 0.32014 1.0000 C3 C 8 0.33742 0.00393 0.14210 1.0000 C4 C 4 0.91592 0.75000 0.08849 1.0000 C5 C 4 0.26377 0.75000 0.95279 1.0000 C6 C 4 0.36121 0.75000 0.84074 1.0000 N1 N 4 0.66322 0.75000 0.13887 1.0000 N2 N 4 0.80544 0.75000 0.02853 1.0000 N3 N 8 0.31253 0.89876 0.18722 1.0000 N4 N 8 0.69337 0.42055 0.36419 1.0000 N5 N 8 0.64435 0.59512 0.28860 1.0000 N6 N 4 0.83564 0.75000 0.15544 1.0000 N7 N 4 0.12711 0.75000 0.90585 1.0000 N8 N 4 0.19080 0.75000 0.83208 1.0000 N9 N 4 0.41434 0.75000 0.91505 1.0000 Zn1 Zn 4 0.48808 0.75000 0.23219 1.0000 Zn2 Zn 4 0.86799 0.75000 0.91831 1.0000 #End of data_JINRIK data_LIHQUP _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural LIHQUP _chemical_name_systematic ; LIHQUP ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 1.0 00 0.000 0.000 0.000 1.000 oP 3; SPGR Pbca ; _cell_length_a 10.025 _cell_length_b 10.1398 _cell_length_c 13.1974 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1341.535 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,y,1/2-z 7 1/2-x,1/2+y,z 8 x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 8 0.62051 0.98804 0.69782 1.0000 H2 H 8 0.29251 0.77846 0.81071 1.0000 H3 H 8 0.27228 0.87190 0.47144 1.0000 H4 H 8 0.19660 0.53286 0.64444 1.0000 C1 C 8 0.53528 0.95814 0.74309 1.0000 C2 C 8 0.36810 0.85378 0.80025 1.0000 C3 C 8 0.22464 0.78625 0.50494 1.0000 C4 C 8 0.18386 0.61498 0.59264 1.0000 N1 N 8 0.46653 0.84532 0.72936 1.0000 N2 N 8 0.48229 0.02998 0.81768 1.0000 N3 N 8 0.28218 0.70398 0.57214 1.0000 N4 N 8 0.37330 0.96317 0.85480 1.0000 N5 N 8 0.59955 0.75129 0.51420 1.0000 N6 N 8 0.57217 0.86154 0.45742 1.0000 Zn1 Zn 8 0.47078 0.70307 0.62060 1.0000 #End of data_LIHQUP data_ZnTri2_110_I41cd_tIzMHYhm _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_110_I41cd_tIzMHYhm _chemical_name_systematic ; ZnTri2_110_I41cd_tIzMHYhm ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 0.000 1.000 1.000 1.000 0.0 00 1.000 1.000 1.000 0.000 tI 5; SPGR I41cd ; _cell_length_a 9.8945 _cell_length_b 9.8945 _cell_length_c 14.1794 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1388.179 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'I 41 c d' _symmetry_Int_Tables_number 110 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -y,1/2+x,1/4+z 4 y,1/2-x,1/4+z 5 -x,y,1/2+z 6 x,-y,1/2+z 7 1/2+y,x,1/4+z 8 1/2-y,-x,1/4+z 9 1/2+x,1/2+y,1/2+z 10 1/2-x,1/2-y,1/2+z 11 1/2-y,x,3/4+z 12 1/2+y,-x,3/4+z 13 1/2-x,1/2+y,z 14 1/2+x,1/2-y,z 15 y,1/2+x,3/4+z 16 -y,1/2-x,3/4+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 16 0.56276 0.78548 0.17711 1.0000 H2 H 16 0.80767 0.10432 0.26818 1.0000 C1 C 16 0.64777 0.85420 0.18331 1.0000 C2 C 16 0.77158 0.01612 0.23032 1.0000 N1 N 16 0.75681 0.84811 0.12963 1.0000 N2 N 16 0.83665 0.95316 0.16053 1.0000 N3 N 16 0.65157 0.95688 0.24728 1.0000 Zn1 Zn 8 0.00000 0.00000 0.08646 1.0000 #End of data_ZnTri2_110_I41cd_tIzMHYhm data_ZnTri2_88_I41_a_qfRwDRKe _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_88_I41_a_qfRwDRKe _chemical_name_systematic ; ZnTri2_88_I41_a_qfRwDRKe ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX -1.000 0.000 -1.000 0.000 - 1.000 -1.000 -1.000 -1.000 0.000 tI 4; SPGR I41/a ; _cell_length_a 10.3129 _cell_length_b 10.3129 _cell_length_c 13.0387 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1386.743 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'I 41/a' _symmetry_Int_Tables_number 88 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2-y,z 3 3/4-y,1/4+x,1/4+z 4 1/4+y,1/4-x,1/4+z 5 -x,-y,-z 6 x,1/2+y,-z 7 3/4+y,1/4-x,1/4-z 8 1/4-y,1/4+x,1/4-z 9 1/2+x,1/2+y,1/2+z 10 1/2-x,-y,1/2+z 11 1/4-y,3/4+x,3/4+z 12 3/4+y,3/4-x,3/4+z 13 1/2-x,1/2-y,1/2-z 14 1/2+x,y,1/2-z 15 1/4+y,3/4-x,3/4-z 16 3/4-y,3/4+x,3/4-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 16 0.38150 0.45899 0.70629 1.0000 H2 H 16 0.73693 0.64739 0.75681 1.0000 C1 C 16 0.47873 0.48328 0.73253 1.0000 C2 C 16 0.65821 0.57799 0.76018 1.0000 N1 N 16 0.54921 0.40761 0.79384 1.0000 N2 N 16 0.66540 0.46842 0.81200 1.0000 N3 N 16 0.54400 0.59328 0.70904 1.0000 Zn1 Zn 4 0.50000 0.25000 0.87500 1.0000 Zn2 Zn 4 0.50000 0.75000 0.62500 1.0000 #End of data_ZnTri2_88_I41_a_qfRwDRKe data_ZnTri2_110_I41cd_Et1n5UZr _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_110_I41cd_Et1n5UZr _chemical_name_systematic ; ZnTri2_110_I41cd_Et1n5UZr ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 1.000 1.000 1.0 00 0.000 0.000 1.000 1.000 tI 5; SPGR I41cd ; _cell_length_a 9.5155 _cell_length_b 9.5155 _cell_length_c 15.3611 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1390.867 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'I 41 c d' _symmetry_Int_Tables_number 110 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -y,1/2+x,1/4+z 4 y,1/2-x,1/4+z 5 -x,y,1/2+z 6 x,-y,1/2+z 7 1/2+y,x,1/4+z 8 1/2-y,-x,1/4+z 9 1/2+x,1/2+y,1/2+z 10 1/2-x,1/2-y,1/2+z 11 1/2-y,x,3/4+z 12 1/2+y,-x,3/4+z 13 1/2-x,1/2+y,z 14 1/2+x,1/2-y,z 15 y,1/2+x,3/4+z 16 -y,1/2-x,3/4+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 16 0.70903 0.73531 0.08145 1.0000 H2 H 16 0.40403 0.83357 0.26827 1.0000 C1 C 16 0.64100 0.72950 0.13787 1.0000 C2 C 16 0.48558 0.77933 0.23220 1.0000 N1 N 16 0.64249 0.62304 0.19314 1.0000 N2 N 16 0.54150 0.65581 0.25401 1.0000 N3 N 16 0.54509 0.83025 0.15896 1.0000 Zn1 Zn 8 0.50000 0.50000 0.33891 1.0000 #End of data_ZnTri2_110_I41cd_Et1n5UZr data_ZnTri2_110_I41cd_e2O4ekUU _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_110_I41cd_e2O4ekUU _chemical_name_systematic ; ZnTri2_110_I41cd_e2O4ekUU ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 1.000 0.000 1.0 00 1.000 -1.000 -1.000 0.000 tI 5; SPGR I41cd ; _cell_length_a 9.5062 _cell_length_b 9.5062 _cell_length_c 15.373 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1389.225 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'I 41 c d' _symmetry_Int_Tables_number 110 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -y,1/2+x,1/4+z 4 y,1/2-x,1/4+z 5 -x,y,1/2+z 6 x,-y,1/2+z 7 1/2+y,x,1/4+z 8 1/2-y,-x,1/4+z 9 1/2+x,1/2+y,1/2+z 10 1/2-x,1/2-y,1/2+z 11 1/2-y,x,3/4+z 12 1/2+y,-x,3/4+z 13 1/2-x,1/2+y,z 14 1/2+x,1/2-y,z 15 y,1/2+x,3/4+z 16 -y,1/2-x,3/4+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 16 0.16658 0.90393 0.65118 1.0000 H2 H 16 0.26539 0.20933 0.46460 1.0000 C1 C 16 0.22087 0.98569 0.61522 1.0000 C2 C 16 0.27100 0.14125 0.52098 1.0000 N1 N 16 0.34448 0.04168 0.63711 1.0000 N2 N 16 0.37746 0.14270 0.57630 1.0000 N3 N 16 0.17009 0.04528 0.54201 1.0000 Zn1 Zn 8 0.50000 0.00000 0.72222 1.0000 #End of data_ZnTri2_110_I41cd_e2O4ekUU data_ZnTri2_122_I-42d_DnY6KdnE _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_122_I-42d_DnY6KdnE _chemical_name_systematic ; ZnTri2_122_I-42d_DnY6KdnE ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 1.000 0.000 1.0 00 1.000 -1.000 -1.000 0.000 tI 5; SPGR I-42d ; _cell_length_a 10.3056 _cell_length_b 10.3056 _cell_length_c 13.3018 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1412.723 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'I -4 2 d' _symmetry_Int_Tables_number 122 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x,1/2-y,1/4-z 4 -x,1/2+y,1/4-z 5 y,1/2+x,1/4+z 6 -y,1/2-x,1/4+z 7 -y,x,-z 8 y,-x,-z 9 1/2+x,1/2+y,1/2+z 10 1/2-x,1/2-y,1/2+z 11 1/2+x,-y,3/4-z 12 1/2-x,y,3/4-z 13 1/2+y,x,3/4+z 14 1/2-y,-x,3/4+z 15 1/2-y,1/2+x,1/2-z 16 1/2+y,1/2-x,1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 16 0.95042 0.85139 0.07776 1.0000 H2 H 16 0.68536 0.07819 0.23984 1.0000 C1 C 16 0.86145 0.89919 0.10109 1.0000 C2 C 16 0.72776 0.01369 0.18438 1.0000 N1 N 16 0.75224 0.89395 0.04908 1.0000 N2 N 16 0.66568 0.96772 0.10368 1.0000 N3 N 16 0.85161 0.97211 0.18622 1.0000 Zn1 Zn 8 0.50000 0.00000 0.03231 1.0000 #End of data_ZnTri2_122_I-42d_DnY6KdnE data_ZnTri2_82_I-4_9jN3lqse _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_82_I-4_9jN3lqse _chemical_name_systematic ; ZnTri2_82_I-4_9jN3lqse ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX -1.000 0.000 -1.000 0.000 - 1.000 -1.000 -1.000 -1.000 0.000 tI 5; SPGR I-42d ; _cell_length_a 10.3195 _cell_length_b 10.3195 _cell_length_c 13.2743 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1413.608 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'I -4 2 d' _symmetry_Int_Tables_number 122 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x,1/2-y,1/4-z 4 -x,1/2+y,1/4-z 5 y,1/2+x,1/4+z 6 -y,1/2-x,1/4+z 7 -y,x,-z 8 y,-x,-z 9 1/2+x,1/2+y,1/2+z 10 1/2-x,1/2-y,1/2+z 11 1/2+x,-y,3/4-z 12 1/2-x,y,3/4-z 13 1/2+y,x,3/4+z 14 1/2-y,-x,3/4+z 15 1/2-y,1/2+x,1/2-z 16 1/2+y,1/2-x,1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 16 0.54901 0.35346 0.57870 1.0000 H2 H 16 0.81368 0.57862 0.74211 1.0000 C1 C 16 0.63787 0.40096 0.60227 1.0000 C2 C 16 0.77147 0.51458 0.68623 1.0000 N1 N 16 0.74695 0.39598 0.55016 1.0000 N2 N 16 0.83352 0.46916 0.60520 1.0000 N3 N 16 0.64776 0.47316 0.68788 1.0000 Zn1 Zn 8 0.00000 0.50000 0.53481 1.0000 #End of data_ZnTri2_82_I-4_9jN3lqse data_ZnTri2_9_Cc_cPAZe595 _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_9_Cc_cPAZe595 _chemical_name_systematic ; ZnTri2_9_Cc_cPAZe595 ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 1.000 0.000 -1.000 1. 000 0.000 0.000 0.000 1.000 mC 2; SPGR Cc ; _cell_length_a 8.6412 _cell_length_b 7.6187 _cell_length_c 10.6799 _cell_angle_alpha 90 _cell_angle_beta 91.904 _cell_angle_gamma 90 _cell_volume 702.72 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,1/2+z 3 1/2+x,1/2+y,z 4 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.44087 0.13396 0.10530 1.0000 H2 H 4 0.90329 0.02990 0.09741 1.0000 H3 H 4 0.76740 0.92037 0.86562 1.0000 H4 H 4 0.33065 0.91571 0.27557 1.0000 C1 C 4 0.49835 0.04814 0.04035 1.0000 C2 C 4 0.99905 0.02682 0.16553 1.0000 C3 C 4 0.66241 0.93914 0.91798 1.0000 C4 C 4 0.21658 0.97030 0.25441 1.0000 N1 N 4 0.43938 0.89846 0.99520 1.0000 N2 N 4 0.54493 0.82722 0.91596 1.0000 N3 N 4 0.63920 0.07999 0.99470 1.0000 N4 N 4 0.99795 0.88983 0.77432 1.0000 N5 N 4 0.13329 0.93820 0.14778 1.0000 N6 N 4 0.13898 0.92661 0.83088 1.0000 Zn1 Zn 4 0.21668 0.82680 0.99420 1.0000 #End of data_ZnTri2_9_Cc_cPAZe595 data_ZnTri2_77_P42_9b8Mg1g9 _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_77_P42_9b8Mg1g9 _chemical_name_systematic ; ZnTri2_77_P42_9b8Mg1g9 ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 -1. 000 0.000 0.000 0.000 -1.000 tP 4; SPGR P42/m ; _cell_length_a 6.8803 _cell_length_b 6.8803 _cell_length_c 7.3121 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 346.1441 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 42/m' _symmetry_Int_Tables_number 84 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -y,x,1/2+z 4 y,-x,1/2+z 5 -x,-y,-z 6 x,y,-z 7 y,-x,1/2-z 8 -y,x,1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 8 0.22580 0.40956 0.21395 1.0000 C1 C 8 0.20257 0.37192 0.35668 1.0000 N1 N 8 0.12199 0.20274 0.40639 1.0000 N2 N 4 0.25525 0.48254 0.50000 1.0000 Zn1 Zn 2 0.00000 0.00000 0.25000 1.0000 #End of data_ZnTri2_77_P42_9b8Mg1g9 data_ZnTri2_72_Ibam_4HuypDTd _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_72_Ibam_4HuypDTd _chemical_name_systematic ; ZnTri2_72_Ibam_4HuypDTd ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 1.000 0.000 0.000 1.0 00 1.000 1.000 0.000 1.000 aI 1; SPGR I1 ; _cell_length_a 7.3564 _cell_length_b 7.6015 _cell_length_c 12.6458 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 707.149 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'I 1' _symmetry_Int_Tables_number 1 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.78426 0.33925 0.84806 1.0000 H2 H 2 0.78426 0.66075 0.15194 1.0000 H3 H 2 0.21574 0.33925 0.84806 1.0000 H4 H 2 0.21574 0.66075 0.15194 1.0000 H5 H 2 0.71574 0.66075 0.84806 1.0000 H6 H 2 0.28426 0.66075 0.84806 1.0000 H7 H 2 0.71574 0.33925 0.15194 1.0000 H8 H 2 0.28426 0.33925 0.15194 1.0000 C1 C 2 0.64263 0.30491 0.86144 1.0000 C2 C 2 0.64263 0.69509 0.13856 1.0000 C3 C 2 0.35737 0.30491 0.86144 1.0000 C4 C 2 0.35737 0.69509 0.13856 1.0000 C5 C 2 0.85737 0.69509 0.86144 1.0000 C6 C 2 0.14263 0.69509 0.86144 1.0000 C7 C 2 0.85737 0.30491 0.13856 1.0000 C8 C 2 0.14263 0.30491 0.13856 1.0000 N1 N 2 0.59301 0.16311 0.91714 1.0000 N2 N 2 0.40699 0.16311 0.91714 1.0000 N3 N 2 0.50000 0.39794 0.82503 1.0000 N4 N 2 0.59301 0.83689 0.08286 1.0000 N5 N 2 0.50000 0.60206 0.17497 1.0000 N6 N 2 0.40699 0.83689 0.08286 1.0000 N7 N 2 0.90699 0.83689 0.91714 1.0000 N8 N 2 0.00000 0.60206 0.82503 1.0000 N9 N 2 0.09301 0.83689 0.91714 1.0000 N10 N 2 0.90699 0.16311 0.08286 1.0000 N11 N 2 0.00000 0.39794 0.17497 1.0000 N12 N 2 0.09301 0.16311 0.08286 1.0000 Zn1 Zn 2 0.25000 0.00000 0.00000 1.0000 Zn2 Zn 2 0.75000 0.00000 0.00000 1.0000 #End of data_ZnTri2_72_Ibam_4HuypDTd data_ZnTri2_46_Ima2_0shzhgjn _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_46_Ima2_0shzhgjn _chemical_name_systematic ; ZnTri2_46_Ima2_0shzhgjn ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 0.000 -1.000 -1.000 -1.000 -1.000 0.000 -1.000 0.000 -1.000 aI 1; SPGR I1 ; _cell_length_a 7.3763 _cell_length_b 7.6249 _cell_length_c 12.6241 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 710.0242 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'I 1' _symmetry_Int_Tables_number 1 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.53341 0.41368 0.90283 1.0000 H2 H 2 0.46659 0.41368 0.59717 1.0000 H3 H 2 0.96659 0.41368 0.90283 1.0000 H4 H 2 0.03341 0.41368 0.59717 1.0000 H5 H 2 0.53348 0.09250 0.60113 1.0000 H6 H 2 0.96652 0.09250 0.60113 1.0000 H7 H 2 0.46652 0.09250 0.89887 1.0000 H8 H 2 0.03348 0.09250 0.89887 1.0000 C1 C 2 0.39213 0.44796 0.88950 1.0000 C2 C 2 0.60787 0.44796 0.61050 1.0000 C3 C 2 0.10787 0.44796 0.88950 1.0000 C4 C 2 0.89213 0.44796 0.61050 1.0000 C5 C 2 0.39221 0.05773 0.61415 1.0000 C6 C 2 0.10779 0.05773 0.61415 1.0000 C7 C 2 0.60779 0.05773 0.88585 1.0000 C8 C 2 0.89221 0.05773 0.88585 1.0000 N1 N 2 0.34278 0.58816 0.83276 1.0000 N2 N 2 0.15722 0.58816 0.83276 1.0000 N3 N 2 0.25000 0.35600 0.92666 1.0000 N4 N 2 0.65722 0.58816 0.66724 1.0000 N5 N 2 0.75000 0.35600 0.57334 1.0000 N6 N 2 0.84278 0.58816 0.66724 1.0000 N7 N 2 0.34279 0.91410 0.66786 1.0000 N8 N 2 0.25000 0.15191 0.57906 1.0000 N9 N 2 0.15721 0.91410 0.66786 1.0000 N10 N 2 0.65721 0.91410 0.83214 1.0000 N11 N 2 0.75000 0.15191 0.92094 1.0000 N12 N 2 0.84279 0.91410 0.83214 1.0000 Zn1 Zn 2 0.50000 0.75004 0.75000 1.0000 Zn2 Zn 2 0.00000 0.75004 0.75000 1.0000 #End of data_ZnTri2_46_Ima2_0shzhgjn data_ZnTri2_45_Iba2_ii9FX6hZ _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_45_Iba2_ii9FX6hZ _chemical_name_systematic ; ZnTri2_45_Iba2_ii9FX6hZ ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 1.000 0.000 0.000 1.0 00 1.000 1.000 0.000 1.000 aI 1; SPGR I1 ; _cell_length_a 7.3742 _cell_length_b 7.689 _cell_length_c 12.2646 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 695.4056 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'I 1' _symmetry_Int_Tables_number 1 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2+y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.28259 0.84522 0.85200 1.0000 H2 H 2 0.28259 0.15478 0.14800 1.0000 H3 H 2 0.71560 0.84290 0.85007 1.0000 H4 H 2 0.71560 0.15710 0.14993 1.0000 H5 H 2 0.78259 0.15478 0.85200 1.0000 H6 H 2 0.21560 0.15710 0.85007 1.0000 H7 H 2 0.78259 0.84522 0.14800 1.0000 H8 H 2 0.21560 0.84290 0.14993 1.0000 C1 C 2 0.14140 0.80919 0.86405 1.0000 C2 C 2 0.14140 0.19081 0.13595 1.0000 C3 C 2 0.85690 0.80798 0.86303 1.0000 C4 C 2 0.85690 0.19202 0.13697 1.0000 C5 C 2 0.64140 0.19081 0.86405 1.0000 C6 C 2 0.35690 0.19202 0.86303 1.0000 C7 C 2 0.64140 0.80919 0.13595 1.0000 C8 C 2 0.35690 0.80798 0.13697 1.0000 N1 N 2 0.09216 0.66439 0.91684 1.0000 N2 N 2 0.90652 0.66358 0.91616 1.0000 N3 N 2 0.99904 0.90329 0.82890 1.0000 N4 N 2 0.09216 0.33561 0.08316 1.0000 N5 N 2 0.99904 0.09672 0.17110 1.0000 N6 N 2 0.90652 0.33642 0.08384 1.0000 N7 N 2 0.59216 0.33561 0.91684 1.0000 N8 N 2 0.49904 0.09671 0.82889 1.0000 N9 N 2 0.40652 0.33642 0.91617 1.0000 N10 N 2 0.59216 0.66439 0.08316 1.0000 N11 N 2 0.49904 0.90329 0.17110 1.0000 N12 N 2 0.40652 0.66358 0.08384 1.0000 Zn1 Zn 2 0.24995 0.50000 0.00000 1.0000 Zn2 Zn 2 0.74995 0.50000 0.00000 1.0000 #End of data_ZnTri2_45_Iba2_ii9FX6hZ data_ZnTri2_60_Pbcn_KOWchzEn _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_60_Pbcn_KOWchzEn _chemical_name_systematic ; ZnTri2_60_Pbcn_KOWchzEn ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 0.000 0.000 1.000 0.000 1.0 00 0.000 -1.000 0.000 0.000 aP 1; SPGR P1 ; _cell_length_a 7.3956 _cell_length_b 7.7815 _cell_length_c 12.1501 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 699.2244 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 1 0.78341 0.34336 0.64510 1.0000 H2 H 1 0.71659 0.34336 0.35490 1.0000 H3 H 1 0.21790 0.34511 0.64419 1.0000 H4 H 1 0.28210 0.34511 0.35580 1.0000 H5 H 1 0.21659 0.65664 0.35490 1.0000 H6 H 1 0.78210 0.65489 0.35580 1.0000 H7 H 1 0.28341 0.65664 0.64510 1.0000 H8 H 1 0.71790 0.65489 0.64419 1.0000 H9 H 1 0.28341 0.15664 0.85490 1.0000 H10 H 1 0.71790 0.15489 0.85580 1.0000 H11 H 1 0.21659 0.15664 0.14510 1.0000 H12 H 1 0.78210 0.15489 0.14419 1.0000 H13 H 1 0.71660 0.84336 0.14510 1.0000 H14 H 1 0.28210 0.84511 0.14419 1.0000 H15 H 1 0.78341 0.84336 0.85490 1.0000 H16 H 1 0.21790 0.84511 0.85580 1.0000 C1 C 1 0.64239 0.30820 0.63314 1.0000 C2 C 1 0.85761 0.30820 0.36686 1.0000 C3 C 1 0.35875 0.30904 0.63265 1.0000 C4 C 1 0.14125 0.30904 0.36735 1.0000 C5 C 1 0.35761 0.69181 0.36686 1.0000 C6 C 1 0.64125 0.69096 0.36735 1.0000 C7 C 1 0.14239 0.69181 0.63314 1.0000 C8 C 1 0.85875 0.69096 0.63265 1.0000 C9 C 1 0.14239 0.19181 0.86686 1.0000 C10 C 1 0.85875 0.19096 0.86735 1.0000 C11 C 1 0.35761 0.19181 0.13314 1.0000 C12 C 1 0.64125 0.19096 0.13265 1.0000 C13 C 1 0.85761 0.80819 0.13314 1.0000 C14 C 1 0.14125 0.80904 0.13265 1.0000 C15 C 1 0.64239 0.80819 0.86686 1.0000 C16 C 1 0.35875 0.80904 0.86735 1.0000 N1 N 1 0.59280 0.16295 0.58241 1.0000 N2 N 1 0.40781 0.16347 0.58208 1.0000 N3 N 1 0.50068 0.40388 0.66608 1.0000 N4 N 1 0.90720 0.16295 0.41759 1.0000 N5 N 1 0.99932 0.40388 0.33392 1.0000 N6 N 1 0.09219 0.16347 0.41792 1.0000 N7 N 1 0.40720 0.83705 0.41759 1.0000 N8 N 1 0.49932 0.59612 0.33392 1.0000 N9 N 1 0.59219 0.83653 0.41792 1.0000 N10 N 1 0.09280 0.83705 0.58241 1.0000 N11 N 1 0.00068 0.59612 0.66608 1.0000 N12 N 1 0.90781 0.83653 0.58208 1.0000 N13 N 1 0.09280 0.33705 0.91759 1.0000 N14 N 1 0.00068 0.09612 0.83392 1.0000 N15 N 1 0.90781 0.33653 0.91792 1.0000 N16 N 1 0.40720 0.33705 0.08241 1.0000 N17 N 1 0.49932 0.09612 0.16608 1.0000 N18 N 1 0.59219 0.33653 0.08208 1.0000 N19 N 1 0.90720 0.66295 0.08241 1.0000 N20 N 1 0.99932 0.90388 0.16608 1.0000 N21 N 1 0.09219 0.66347 0.08208 1.0000 N22 N 1 0.59280 0.66295 0.91759 1.0000 N23 N 1 0.50068 0.90388 0.83392 1.0000 N24 N 1 0.40781 0.66347 0.91792 1.0000 Zn1 Zn 1 0.75000 0.00005 0.50000 1.0000 Zn2 Zn 1 0.25000 0.99995 0.50000 1.0000 Zn3 Zn 1 0.25000 0.49995 0.00000 1.0000 Zn4 Zn 1 0.75000 0.50005 0.00000 1.0000 #End of data_ZnTri2_60_Pbcn_KOWchzEn data_ZnTri2_50_Pban_2aDt6ZbQ _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_50_Pban_2aDt6ZbQ _chemical_name_systematic ; ZnTri2_50_Pban_2aDt6ZbQ ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 0.000 0.000 1.000 0.000 1.0 00 0.000 -1.000 0.000 0.000 aP 1; SPGR P1 ; _cell_length_a 7.3879 _cell_length_b 7.7499 _cell_length_c 12.1079 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 693.2437 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 1 0.21697 0.65351 0.14480 1.0000 H2 H 1 0.21697 0.34649 0.85520 1.0000 H3 H 1 0.78303 0.65351 0.14480 1.0000 H4 H 1 0.78303 0.34649 0.85520 1.0000 H5 H 1 0.28303 0.65351 0.85520 1.0000 H6 H 1 0.71697 0.65351 0.85520 1.0000 H7 H 1 0.28303 0.34649 0.14480 1.0000 H8 H 1 0.71697 0.34649 0.14480 1.0000 H9 H 1 0.28303 0.84649 0.35520 1.0000 H10 H 1 0.28303 0.15351 0.64480 1.0000 H11 H 1 0.71697 0.84649 0.35520 1.0000 H12 H 1 0.71697 0.15351 0.64480 1.0000 H13 H 1 0.21697 0.84649 0.64480 1.0000 H14 H 1 0.78303 0.84649 0.64480 1.0000 H15 H 1 0.21697 0.15351 0.35520 1.0000 H16 H 1 0.78303 0.15351 0.35520 1.0000 C1 C 1 0.35798 0.68927 0.13301 1.0000 C2 C 1 0.35798 0.31073 0.86699 1.0000 C3 C 1 0.64202 0.68927 0.13301 1.0000 C4 C 1 0.64202 0.31073 0.86699 1.0000 C5 C 1 0.14202 0.68927 0.86699 1.0000 C6 C 1 0.85798 0.68927 0.86699 1.0000 C7 C 1 0.14202 0.31073 0.13301 1.0000 C8 C 1 0.85798 0.31073 0.13301 1.0000 C9 C 1 0.14202 0.81073 0.36699 1.0000 C10 C 1 0.14202 0.18927 0.63301 1.0000 C11 C 1 0.85798 0.81073 0.36699 1.0000 C12 C 1 0.85798 0.18927 0.63301 1.0000 C13 C 1 0.35798 0.81073 0.63301 1.0000 C14 C 1 0.64202 0.81073 0.63301 1.0000 C15 C 1 0.35798 0.18927 0.36699 1.0000 C16 C 1 0.64202 0.18927 0.36699 1.0000 N1 N 1 0.40734 0.83557 0.08256 1.0000 N2 N 1 0.59266 0.83557 0.08256 1.0000 N3 N 1 0.50000 0.59336 0.16601 1.0000 N4 N 1 0.40734 0.16443 0.91743 1.0000 N5 N 1 0.50000 0.40664 0.83399 1.0000 N6 N 1 0.59266 0.16443 0.91743 1.0000 N7 N 1 0.09265 0.83557 0.91743 1.0000 N8 N 1 0.00000 0.59336 0.83399 1.0000 N9 N 1 0.90735 0.83557 0.91743 1.0000 N10 N 1 0.09265 0.16443 0.08256 1.0000 N11 N 1 0.00000 0.40664 0.16601 1.0000 N12 N 1 0.90735 0.16443 0.08256 1.0000 N13 N 1 0.09266 0.66443 0.41743 1.0000 N14 N 1 0.90734 0.66443 0.41743 1.0000 N15 N 1 0.00000 0.90664 0.33399 1.0000 N16 N 1 0.09266 0.33557 0.58257 1.0000 N17 N 1 0.00000 0.09336 0.66600 1.0000 N18 N 1 0.90734 0.33557 0.58257 1.0000 N19 N 1 0.40735 0.66443 0.58257 1.0000 N20 N 1 0.50000 0.90664 0.66600 1.0000 N21 N 1 0.59265 0.66443 0.58257 1.0000 N22 N 1 0.40735 0.33557 0.41743 1.0000 N23 N 1 0.50000 0.09336 0.33399 1.0000 N24 N 1 0.59265 0.33557 0.41743 1.0000 Zn1 Zn 1 0.75000 0.00000 0.00000 1.0000 Zn2 Zn 1 0.25000 0.00000 0.00000 1.0000 Zn3 Zn 1 0.75000 0.50000 0.50000 1.0000 Zn4 Zn 1 0.25000 0.50000 0.50000 1.0000 #End of data_ZnTri2_50_Pban_2aDt6ZbQ data_ZnTri2_7_Pc_V2z5EN9d _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_7_Pc_V2z5EN9d _chemical_name_systematic ; ZnTri2_7_Pc_V2z5EN9d ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX -1.000 0.000 0.000 0.000 -1 .000 0.000 -1.000 0.000 1.000 mP 2; SPGR Pn ; _cell_length_a 6.4226 _cell_length_b 7.764 _cell_length_c 6.9854 _cell_angle_alpha 90 _cell_angle_beta 93.699 _cell_angle_gamma 90 _cell_volume 347.6018 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P n' _symmetry_Int_Tables_number 7 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.85408 0.78123 0.81480 1.0000 H2 H 2 0.71101 0.30033 0.73708 1.0000 H3 H 2 0.05555 0.40783 0.43562 1.0000 H4 H 2 0.31001 0.89296 0.57329 1.0000 C1 C 2 0.92294 0.66549 0.75903 1.0000 C2 C 2 0.65073 0.18211 0.67240 1.0000 C3 C 2 0.02628 0.47893 0.56459 1.0000 C4 C 2 0.44475 0.97716 0.58911 1.0000 N1 N 2 0.01285 0.54441 0.86885 1.0000 N2 N 2 0.08039 0.42443 0.74216 1.0000 N3 N 2 0.92669 0.63134 0.56779 1.0000 N4 N 2 0.26044 0.91968 0.06551 1.0000 N5 N 2 0.45289 0.12440 0.69200 1.0000 N6 N 2 0.12580 0.05165 0.01095 1.0000 Zn1 Zn 2 0.25404 0.23763 0.86057 1.0000 #End of data_ZnTri2_7_Pc_V2z5EN9d data_ZnTri2_56_Pccn_JBxf2DwA _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_56_Pccn_JBxf2DwA _chemical_name_systematic ; ZnTri2_56_Pccn_JBxf2DwA ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 1.0 00 0.000 0.000 0.000 1.000 oP 3; SPGR Pccn ; _cell_length_a 7.5217 _cell_length_b 12.8816 _cell_length_c 7.34 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 711.1839 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2-y,z 3 1/2+x,-y,1/2-z 4 -x,1/2+y,1/2-z 5 -x,-y,-z 6 1/2+x,1/2+y,-z 7 1/2-x,y,1/2+z 8 x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 8 0.08745 0.59627 0.54142 1.0000 H2 H 8 0.08426 0.59329 0.97173 1.0000 C1 C 8 0.05296 0.60947 0.39943 1.0000 C2 C 8 0.05129 0.60803 0.11358 1.0000 N1 N 8 0.91341 0.66727 0.34968 1.0000 N2 N 8 0.91234 0.66636 0.16316 1.0000 N3 N 8 0.14356 0.57078 0.25652 1.0000 Zn1 Zn 4 0.75000 0.75000 0.50690 1.0000 #End of data_ZnTri2_56_Pccn_JBxf2DwA data_ZnTri2_12_C2_m_h3zVkhK7 _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_12_C2_m_h3zVkhK7 _chemical_name_systematic ; ZnTri2_12_C2_m_h3zVkhK7 ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 0.000 -1.000 -2.000 0.000 - 1.000 0.000 -1.000 0.000 0.000 mC 2; SPGR C2/m ; _cell_length_a 17.4112 _cell_length_b 10.1923 _cell_length_c 7.8425 _cell_angle_alpha 90 _cell_angle_beta 90.679 _cell_angle_gamma 90 _cell_volume 1391.634 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'C 2/m' _symmetry_Int_Tables_number 12 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 -x,-y,-z 4 x,-y,z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 8 0.91090 0.78220 0.97181 1.0000 H2 H 4 0.70278 0.00000 0.50791 1.0000 H3 H 8 0.89614 0.78908 0.50431 1.0000 H4 H 4 0.68316 0.00000 0.97631 1.0000 H5 H 4 0.96652 0.00000 0.62607 1.0000 H6 H 4 0.73744 0.00000 0.77509 1.0000 C1 C 8 0.91548 0.75530 0.10488 1.0000 C2 C 4 0.67903 0.00000 0.37973 1.0000 C3 C 8 0.90924 0.75953 0.37504 1.0000 C4 C 4 0.66997 0.00000 0.11030 1.0000 C5 C 4 0.91468 0.00000 0.70215 1.0000 C6 C 4 0.79984 0.00000 0.77702 1.0000 N1 N 8 0.95033 0.64794 0.16031 1.0000 N2 N 8 0.94686 0.65032 0.33497 1.0000 N3 N 8 0.88845 0.82931 0.23445 1.0000 N4 N 4 0.60423 0.00000 0.34163 1.0000 N5 N 4 0.72285 0.00000 0.23779 1.0000 N6 N 4 0.59894 0.00000 0.16741 1.0000 N7 N 4 0.91811 0.00000 0.87161 1.0000 N8 N 4 0.84219 0.00000 0.63501 1.0000 N9 N 4 0.84259 0.00000 0.92133 1.0000 Zn1 Zn 4 0.83511 0.00000 0.18353 1.0000 Zn2 Zn 2 0.00000 0.50000 0.50000 1.0000 Zn3 Zn 2 0.00000 0.50000 0.00000 1.0000 #End of data_ZnTri2_12_C2_m_h3zVkhK7 data_ZnTri2_14_P21_c_byIfSWZO _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_14_P21_c_byIfSWZO _chemical_name_systematic ; ZnTri2_14_P21_c_byIfSWZO ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 0.000 1.000 0.000 0.000 0.0 00 1.000 1.000 0.000 0.000 mP 2; SPGR P21/n ; _cell_length_a 8.4648 _cell_length_b 8.8694 _cell_length_c 10.2495 _cell_angle_alpha 90 _cell_angle_beta 106.228 _cell_angle_gamma 90 _cell_volume 738.8495 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P 21/n' _symmetry_Int_Tables_number 14 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,1/2-z 3 -x,-y,-z 4 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.61634 0.31903 0.94377 1.0000 H2 H 4 0.16840 0.47818 0.62563 1.0000 H3 H 4 0.04949 0.12089 0.90036 1.0000 H4 H 4 0.24938 0.90764 0.45468 1.0000 C1 C 4 0.70555 0.26116 0.90352 1.0000 C2 C 4 0.21029 0.43108 0.72737 1.0000 C3 C 4 0.92277 0.15765 0.88067 1.0000 C4 C 4 0.24953 0.89496 0.56043 1.0000 N1 N 4 0.66761 0.19536 0.78208 1.0000 N2 N 4 0.80740 0.12787 0.76656 1.0000 N3 N 4 0.86557 0.24084 0.97022 1.0000 N4 N 4 0.31145 0.31377 0.76237 1.0000 N5 N 4 0.33180 0.98639 0.66420 1.0000 N6 N 4 0.33705 0.28909 0.89947 1.0000 Zn1 Zn 4 0.44009 0.18721 0.66190 1.0000 #End of data_ZnTri2_14_P21_c_byIfSWZO data_ZnTri2_2_P-1_ufP8ynFb _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_2_P-1_ufP8ynFb _chemical_name_systematic ; ZnTri2_2_P-1_ufP8ynFb ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 1.000 -1.000 0.000 0. 000 -1.000 0.000 1.000 -1.000 aP 1; SPGR P-1 ; _cell_length_a 5.7853 _cell_length_b 7.8166 _cell_length_c 7.9093 _cell_angle_alpha 68.048 _cell_angle_beta 86.62 _cell_angle_gamma 82.576 _cell_volume 328.9344 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.10538 0.86654 0.62347 1.0000 H2 H 2 0.84902 0.63857 0.66485 1.0000 H3 H 2 0.56109 0.00581 0.17485 1.0000 H4 H 2 0.11898 0.13262 0.06319 1.0000 C1 C 2 0.23857 0.85882 0.52293 1.0000 C2 C 2 0.86661 0.50196 0.77280 1.0000 C3 C 2 0.46628 0.92742 0.29677 1.0000 C4 C 2 0.00019 0.24514 0.97480 1.0000 N1 N 2 0.36548 0.69967 0.53359 1.0000 N2 N 2 0.51569 0.74404 0.38601 1.0000 N3 N 2 0.29362 0.00487 0.37637 1.0000 N4 N 2 0.68559 0.41294 0.85509 1.0000 N5 N 2 0.07008 0.40165 0.84373 1.0000 N6 N 2 0.77110 0.24637 0.98542 1.0000 Zn1 Zn 2 0.38036 0.44875 0.72980 1.0000 #End of data_ZnTri2_2_P-1_ufP8ynFb data_ZnTri2_2_P-1_dIu05Zd0 _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_2_P-1_dIu05Zd0 _chemical_name_systematic ; ZnTri2_2_P-1_dIu05Zd0 ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 0.0 00 1.000 0.000 -1.000 1.000 aP 1; SPGR P-1 ; _cell_length_a 5.77 _cell_length_b 7.8225 _cell_length_c 8.2053 _cell_angle_alpha 66.104 _cell_angle_beta 82.691 _cell_angle_gamma 79.475 _cell_volume 332.3261 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.04280 0.51218 0.15969 1.0000 H2 H 2 0.66048 0.84341 0.31179 1.0000 H3 H 2 0.63567 0.38015 0.64182 1.0000 H4 H 2 0.37351 0.38202 0.95592 1.0000 C1 C 2 0.95676 0.43477 0.28838 1.0000 C2 C 2 0.63720 0.99012 0.21679 1.0000 C3 C 2 0.75454 0.37035 0.53148 1.0000 C4 C 2 0.49616 0.26230 0.03399 1.0000 N1 N 2 0.00550 0.24712 0.37548 1.0000 N2 N 2 0.87189 0.20540 0.53423 1.0000 N3 N 2 0.79965 0.51762 0.38005 1.0000 N4 N 2 0.81629 0.08862 0.14372 1.0000 N5 N 2 0.43017 0.09436 0.15162 1.0000 N6 N 2 0.72597 0.26491 0.02584 1.0000 Zn1 Zn 2 0.11023 0.05029 0.26796 1.0000 #End of data_ZnTri2_2_P-1_dIu05Zd0 data_ZnTri2_7_Pc_k8M8D66b _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_7_Pc_k8M8D66b _chemical_name_systematic ; ZnTri2_7_Pc_k8M8D66b ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 -1. 000 0.000 -1.000 0.000 -1.000 mP 2; SPGR Pn ; _cell_length_a 7.2558 _cell_length_b 6.384 _cell_length_c 7.4503 _cell_angle_alpha 90 _cell_angle_beta 95.016 _cell_angle_gamma 90 _cell_volume 343.7839 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P n' _symmetry_Int_Tables_number 7 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.21214 0.32507 0.59972 1.0000 H2 H 2 0.83768 0.21327 0.91405 1.0000 H3 H 2 0.72697 0.62375 0.68537 1.0000 H4 H 2 0.39790 0.01940 0.20258 1.0000 C1 C 2 0.35469 0.36982 0.58709 1.0000 C2 C 2 0.71244 0.13609 0.94907 1.0000 C3 C 2 0.61525 0.52256 0.63148 1.0000 C4 C 2 0.49289 0.03511 0.09872 1.0000 N1 N 2 0.45598 0.29079 0.46491 1.0000 N2 N 2 0.62428 0.38944 0.49429 1.0000 N3 N 2 0.44627 0.51549 0.69463 1.0000 N4 N 2 0.11176 0.98891 0.33830 1.0000 N5 N 2 0.64569 0.15653 0.11340 1.0000 N6 N 2 0.97003 0.05440 0.43608 1.0000 Zn1 Zn 2 0.80132 0.27623 0.32967 1.0000 #End of data_ZnTri2_7_Pc_k8M8D66b data_ZnTri2_14_P21_c_82mUBdZ0 _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_14_P21_c_82mUBdZ0 _chemical_name_systematic ; ZnTri2_14_P21_c_82mUBdZ0 ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 1.0 00 0.000 0.000 0.000 1.000 mP 2; SPGR P21/c ; _cell_length_a 5.7582 _cell_length_b 10.6443 _cell_length_c 11.3916 _cell_angle_alpha 90 _cell_angle_beta 94.291 _cell_angle_gamma 90 _cell_volume 696.2569 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 _refine_ls_R_factor_all 0 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 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.19379 0.61005 0.18581 1.0000 H2 H 4 0.76757 0.74818 0.62361 1.0000 H3 H 4 0.75495 0.38142 0.37502 1.0000 H4 H 4 0.51345 0.93068 0.31431 1.0000 C1 C 4 0.07396 0.57573 0.24804 1.0000 C2 C 4 0.65119 0.79022 0.55542 1.0000 C3 C 4 0.84922 0.46222 0.34402 1.0000 C4 C 4 0.52456 0.88213 0.39834 1.0000 N1 N 4 0.98759 0.64749 0.33011 1.0000 N2 N 4 0.84206 0.57480 0.39215 1.0000 N3 N 4 0.99095 0.45722 0.25260 1.0000 N4 N 4 0.42145 0.78768 0.55645 1.0000 N5 N 4 0.72542 0.84921 0.45902 1.0000 N6 N 4 0.34022 0.84685 0.45417 1.0000 Zn1 Zn 4 0.01731 0.82867 0.37728 1.0000 #End of data_ZnTri2_14_P21_c_82mUBdZ0 data_ZnTri2_7_Pc_o8aJqlkd _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_7_Pc_o8aJqlkd _chemical_name_systematic ; ZnTri2_7_Pc_o8aJqlkd ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 1.000 0.000 1.0 00 0.000 -1.000 0.000 0.000 mP 2; SPGR Pn ; _cell_length_a 7.0846 _cell_length_b 6.4368 _cell_length_c 7.5679 _cell_angle_alpha 90 _cell_angle_beta 94.949 _cell_angle_gamma 90 _cell_volume 343.8259 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P n' _symmetry_Int_Tables_number 7 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.45426 0.77874 0.15056 1.0000 H2 H 2 0.81717 0.66833 0.83679 1.0000 H3 H 2 0.00481 0.98738 0.42893 1.0000 H4 H 2 0.34952 0.38150 0.91165 1.0000 C1 C 2 0.32689 0.85842 0.18323 1.0000 C2 C 2 0.96307 0.62626 0.82160 1.0000 C3 C 2 0.10321 0.96724 0.32796 1.0000 C4 C 2 0.23216 0.47887 0.86002 1.0000 N1 N 2 0.22600 0.98120 0.07164 1.0000 N2 N 2 0.08191 0.05204 0.16611 1.0000 N3 N 2 0.25771 0.84389 0.34507 1.0000 N4 N 2 0.56237 0.29477 0.19808 1.0000 N5 N 2 0.06103 0.48374 0.92633 1.0000 N6 N 2 0.73643 0.39000 0.22359 1.0000 Zn1 Zn 2 0.91523 0.27488 0.05895 1.0000 #End of data_ZnTri2_7_Pc_o8aJqlkd data_ZnTri2_7_Pc_JDEbts5U _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_7_Pc_JDEbts5U _chemical_name_systematic ; ZnTri2_7_Pc_JDEbts5U ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX -1.000 0.000 0.000 0.000 -1 .000 0.000 0.000 0.000 1.000 mP 2; SPGR Pc ; _cell_length_a 5.7492 _cell_length_b 6.3563 _cell_length_c 9.5954 _cell_angle_alpha 90 _cell_angle_beta 95.504 _cell_angle_gamma 90 _cell_volume 349.0342 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.31576 0.20868 0.47281 1.0000 H2 H 2 0.15790 0.69870 0.64435 1.0000 H3 H 2 0.89716 0.59811 0.43740 1.0000 H4 H 2 0.39120 0.26178 0.83732 1.0000 C1 C 2 0.44658 0.33076 0.49141 1.0000 C2 C 2 0.16039 0.85165 0.69523 1.0000 C3 C 2 0.74542 0.52317 0.47554 1.0000 C4 C 2 0.27889 0.13458 0.79668 1.0000 N1 N 2 0.44207 0.47019 0.59297 1.0000 N2 N 2 0.63526 0.59448 0.58269 1.0000 N3 N 2 0.63208 0.35594 0.41462 1.0000 N4 N 2 0.97498 0.94916 0.73790 1.0000 N5 N 2 0.35779 0.96259 0.72971 1.0000 N6 N 2 0.04999 0.13274 0.80386 1.0000 Zn1 Zn 2 0.66810 0.81168 0.73642 1.0000 #End of data_ZnTri2_7_Pc_JDEbts5U data_ZnTri2_9_Cc_G0vVNH8t _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_9_Cc_G0vVNH8t _chemical_name_systematic ; ZnTri2_9_Cc_G0vVNH8t ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 1.000 0.000 -1.000 1. 000 0.000 1.000 1.000 1.000 mC 2; SPGR Cc ; _cell_length_a 8.5606 _cell_length_b 7.8519 _cell_length_c 10.6788 _cell_angle_alpha 90 _cell_angle_beta 97.065 _cell_angle_gamma 90 _cell_volume 712.3466 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,1/2+z 3 1/2+x,1/2+y,z 4 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.62216 0.15537 0.15674 1.0000 H2 H 4 0.05009 0.50375 0.33731 1.0000 H3 H 4 0.75706 0.70966 0.98097 1.0000 H4 H 4 0.57465 0.43220 0.88817 1.0000 C1 C 4 0.68631 0.06070 0.10903 1.0000 C2 C 4 0.92246 0.50327 0.32274 1.0000 C3 C 4 0.75631 0.83811 0.01787 1.0000 C4 C 4 0.68108 0.46270 0.84604 1.0000 N1 N 4 0.82340 0.09337 0.06702 1.0000 N2 N 4 0.86901 0.95062 0.00715 1.0000 N3 N 4 0.63856 0.89983 0.08061 1.0000 N4 N 4 0.83699 0.43762 0.22149 1.0000 N5 N 4 0.82989 0.43204 0.90431 1.0000 N6 N 4 0.68069 0.45809 0.23620 1.0000 Zn1 Zn 4 0.91371 0.32500 0.07164 1.0000 #End of data_ZnTri2_9_Cc_G0vVNH8t data_ZnTri2_4_P21_l2YA5PBA _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_4_P21_l2YA5PBA _chemical_name_systematic ; ZnTri2_4_P21_l2YA5PBA ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX -1.000 0.000 -1.000 0.000 1 .000 0.000 1.000 0.000 0.000 mP 2; SPGR P21 ; _cell_length_a 5.732 _cell_length_b 9.0398 _cell_length_c 6.88 _cell_angle_alpha 90 _cell_angle_beta 99.894 _cell_angle_gamma 90 _cell_volume 351.193 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.52962 0.90504 0.26399 1.0000 H2 H 2 0.19282 0.51808 0.92401 1.0000 H3 H 2 0.45083 0.73629 0.81623 1.0000 H4 H 2 0.28045 0.09761 0.68751 1.0000 C1 C 2 0.45081 0.86721 0.38760 1.0000 C2 C 2 0.05774 0.56822 0.99515 1.0000 C3 C 2 0.41125 0.77693 0.66530 1.0000 C4 C 2 0.18556 0.10738 0.81054 1.0000 N1 N 2 0.21935 0.86027 0.38342 1.0000 N2 N 2 0.19528 0.80118 0.56333 1.0000 N3 N 2 0.57962 0.81678 0.56074 1.0000 N4 N 2 0.92448 0.68317 0.92459 1.0000 N5 N 2 0.00415 0.01663 0.83733 1.0000 N6 N 2 0.76620 0.70933 0.05048 1.0000 Zn1 Zn 2 0.91562 0.82286 0.69661 1.0000 #End of data_ZnTri2_4_P21_l2YA5PBA data_ZnTri2_88_I41_a_MpHbC1t9 _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_88_I41_a_MpHbC1t9 _chemical_name_systematic ; ZnTri2_88_I41_a_MpHbC1t9 ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX -1.000 1.000 1.000 0.000 1. 000 -1.000 -1.000 0.000 0.000 tI 4; SPGR I41/a ; _cell_length_a 10.1912 _cell_length_b 10.1912 _cell_length_c 13.8357 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1436.984 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'I 41/a' _symmetry_Int_Tables_number 88 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2-y,z 3 3/4-y,1/4+x,1/4+z 4 1/4+y,1/4-x,1/4+z 5 -x,-y,-z 6 x,1/2+y,-z 7 3/4+y,1/4-x,1/4-z 8 1/4-y,1/4+x,1/4-z 9 1/2+x,1/2+y,1/2+z 10 1/2-x,-y,1/2+z 11 1/4-y,3/4+x,3/4+z 12 3/4+y,3/4-x,3/4+z 13 1/2-x,1/2-y,1/2-z 14 1/2+x,y,1/2-z 15 1/4+y,3/4-x,3/4-z 16 3/4-y,3/4+x,3/4-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 16 0.69086 0.87158 0.58333 1.0000 H2 H 16 0.94721 0.59144 0.46634 1.0000 C1 C 16 0.73094 0.79145 0.54068 1.0000 C2 C 16 0.86026 0.64986 0.48020 1.0000 N1 N 16 0.66792 0.73133 0.46839 1.0000 N2 N 16 0.75170 0.63950 0.42896 1.0000 N3 N 16 0.85302 0.74284 0.55086 1.0000 Zn1 Zn 8 0.50000 0.75000 0.39849 1.0000 #End of data_ZnTri2_88_I41_a_MpHbC1t9 data_ZnTri2_14_P21_c_woutrT2p _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_14_P21_c_woutrT2p _chemical_name_systematic ; ZnTri2_14_P21_c_woutrT2p ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX -1.000 0.000 0.000 0.000 -1 .000 0.000 0.000 0.000 1.000 mP 2; SPGR P21/c ; _cell_length_a 5.7393 _cell_length_b 10.3807 _cell_length_c 11.1837 _cell_angle_alpha 90 _cell_angle_beta 99.487 _cell_angle_gamma 90 _cell_volume 657.1889 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 _refine_ls_R_factor_all 0 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 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.73216 0.93361 0.42086 1.0000 H2 H 4 0.24895 0.52094 0.78794 1.0000 H3 H 4 0.99625 0.59396 0.59402 1.0000 H4 H 4 0.16031 0.80388 0.76706 1.0000 C1 C 4 0.85078 0.85647 0.45613 1.0000 C2 C 4 0.40632 0.48804 0.75436 1.0000 C3 C 4 0.98628 0.68496 0.54568 1.0000 C4 C 4 0.29110 0.88000 0.77174 1.0000 N1 N 4 0.07822 0.85575 0.44843 1.0000 N2 N 4 0.16463 0.74480 0.50710 1.0000 N3 N 4 0.78289 0.75210 0.51610 1.0000 N4 N 4 0.52204 0.55579 0.68059 1.0000 N5 N 4 0.48104 0.87576 0.71313 1.0000 N6 N 4 0.71705 0.48572 0.66368 1.0000 Zn1 Zn 4 0.49780 0.72732 0.59306 1.0000 #End of data_ZnTri2_14_P21_c_woutrT2p data_ZnTri2_88_I41_a_ld3jo3Vl _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_88_I41_a_ld3jo3Vl _chemical_name_systematic ; ZnTri2_88_I41_a_ld3jo3Vl ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 0.000 -1.000 -1.000 1.000 0 .000 1.000 -1.000 -1.000 0.000 tI 4; SPGR I41/a ; _cell_length_a 10.0458 _cell_length_b 10.0458 _cell_length_c 13.9232 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1405.103 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'I 41/a' _symmetry_Int_Tables_number 88 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2-y,z 3 3/4-y,1/4+x,1/4+z 4 1/4+y,1/4-x,1/4+z 5 -x,-y,-z 6 x,1/2+y,-z 7 3/4+y,1/4-x,1/4-z 8 1/4-y,1/4+x,1/4-z 9 1/2+x,1/2+y,1/2+z 10 1/2-x,-y,1/2+z 11 1/4-y,3/4+x,3/4+z 12 3/4+y,3/4-x,3/4+z 13 1/2-x,1/2-y,1/2-z 14 1/2+x,y,1/2-z 15 1/4+y,3/4-x,3/4-z 16 3/4-y,3/4+x,3/4-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 16 0.18122 0.33335 0.92627 1.0000 H2 H 16 0.24393 0.05885 0.14902 1.0000 C1 C 16 0.22643 0.26169 0.97447 1.0000 C2 C 16 0.25929 0.12071 0.08602 1.0000 N1 N 16 0.34791 0.21100 0.96284 1.0000 N2 N 16 0.36983 0.11991 0.03461 1.0000 N3 N 16 0.16584 0.20762 0.05184 1.0000 Zn1 Zn 4 0.00000 0.25000 0.12500 1.0000 Zn2 Zn 4 0.50000 0.25000 0.87500 1.0000 #End of data_ZnTri2_88_I41_a_ld3jo3Vl data_ZnTri2_40_Ama2_SUdEo90c _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_40_Ama2_SUdEo90c _chemical_name_systematic ; ZnTri2_40_Ama2_SUdEo90c ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 0.000 -1.000 -1.000 0.000 - 1.000 1.000 -1.000 0.000 0.000 oC 3; SPGR Cccm ; _cell_length_a 12.8823 _cell_length_b 7.6815 _cell_length_c 7.3443 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 726.758 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'C c c m' _symmetry_Int_Tables_number 66 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x,-y,1/2-z 4 -x,y,1/2-z 5 -x,-y,-z 6 x,y,-z 7 -x,y,1/2+z 8 x,-y,1/2+z 9 1/2+x,1/2+y,z 10 1/2-x,1/2-y,z 11 1/2+x,1/2-y,1/2-z 12 1/2-x,1/2+y,1/2-z 13 1/2-x,1/2-y,-z 14 1/2+x,1/2+y,-z 15 1/2-x,1/2+y,1/2+z 16 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 16 0.35972 0.65282 0.78462 1.0000 C1 C 16 0.37159 0.68873 0.64287 1.0000 N1 N 16 0.41943 0.83602 0.59327 1.0000 N2 N 8 0.34098 0.59193 0.50000 1.0000 Zn1 Zn 4 0.50000 0.00000 0.75000 1.0000 #End of data_ZnTri2_40_Ama2_SUdEo90c data_ZnTri2_12_C2_m_VtSmJzEk _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_12_C2_m_VtSmJzEk _chemical_name_systematic ; ZnTri2_12_C2_m_VtSmJzEk ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 1.000 0.000 -1.000 1. 000 0.000 0.000 0.000 1.000 mC 2; SPGR C2/m ; _cell_length_a 17.3787 _cell_length_b 9.9402 _cell_length_c 7.8175 _cell_angle_alpha 90 _cell_angle_beta 92.346 _cell_angle_gamma 90 _cell_volume 1349.324 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'C 2/m' _symmetry_Int_Tables_number 12 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 -x,-y,-z 4 x,-y,z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.93674 0.00000 0.57529 1.0000 H2 H 4 0.71543 0.00000 0.76239 1.0000 H3 H 4 0.63791 0.00000 0.93819 1.0000 H4 H 4 0.70091 0.00000 0.46089 1.0000 H5 H 8 0.04451 0.27679 0.20710 1.0000 H6 H 8 0.82427 0.28186 0.40520 1.0000 C1 C 4 0.88861 0.00000 0.65956 1.0000 C2 C 4 0.77752 0.00000 0.75303 1.0000 C3 C 4 0.63563 0.00000 0.07626 1.0000 C4 C 4 0.66614 0.00000 0.34248 1.0000 C5 C 8 0.98540 0.25421 0.23373 1.0000 C6 C 8 0.87432 0.25814 0.33221 1.0000 N1 N 4 0.89830 0.00000 0.82991 1.0000 N2 N 4 0.81389 0.00000 0.60461 1.0000 N3 N 4 0.58954 0.00000 0.32657 1.0000 N4 N 4 0.82563 0.00000 0.89088 1.0000 N5 N 4 0.69836 0.00000 0.18771 1.0000 N6 N 4 0.56985 0.00000 0.15447 1.0000 N7 N 8 0.94793 0.15212 0.16000 1.0000 N8 N 8 0.94207 0.32504 0.34216 1.0000 N9 N 8 0.87551 0.15447 0.22344 1.0000 Zn1 Zn 2 0.50000 0.00000 0.50000 1.0000 Zn2 Zn 4 0.80888 0.00000 0.14414 1.0000 Zn3 Zn 2 0.00000 0.00000 0.00000 1.0000 #End of data_ZnTri2_12_C2_m_VtSmJzEk data_ZnTri2_34_Pnn2_KxZH8Lot _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_34_Pnn2_KxZH8Lot _chemical_name_systematic ; ZnTri2_34_Pnn2_KxZH8Lot ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX -1.000 0.000 0.000 0.000 -1 .000 0.000 0.000 0.000 1.000 oP 3; SPGR Pnn2 ; _cell_length_a 8.0308 _cell_length_b 6.4085 _cell_length_c 6.6857 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 344.0821 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P n n 2' _symmetry_Int_Tables_number 34 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.65635 0.69529 0.77662 1.0000 H2 H 4 0.84973 0.63071 0.19580 1.0000 C1 C 4 0.73824 0.70277 0.64629 1.0000 C2 C 4 0.83739 0.67118 0.35278 1.0000 N1 N 4 0.88931 0.79052 0.64482 1.0000 N2 N 4 0.95367 0.76852 0.45600 1.0000 N3 N 4 0.69949 0.62574 0.46383 1.0000 Zn1 Zn 2 0.00000 0.00000 0.83176 1.0000 #End of data_ZnTri2_34_Pnn2_KxZH8Lot data_ZnTri2_2_P-1_gHUoZD7x _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_2_P-1_gHUoZD7x _chemical_name_systematic ; ZnTri2_2_P-1_gHUoZD7x ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 0.0 00 -1.000 0.000 1.000 0.000 aP 1; SPGR P-1 ; _cell_length_a 5.7233 _cell_length_b 11.3625 _cell_length_c 11.4762 _cell_angle_alpha 102.895 _cell_angle_beta 98.441 _cell_angle_gamma 93.56 _cell_volume 716.1166 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.87176 0.19793 0.18070 1.0000 H2 H 2 0.02790 0.26425 0.72897 1.0000 H3 H 2 0.77850 0.53544 0.39869 1.0000 H4 H 2 0.35681 0.40219 0.08924 1.0000 H5 H 2 0.67753 0.35872 0.59247 1.0000 H6 H 2 0.14621 0.07936 0.40735 1.0000 H7 H 2 0.15098 0.10513 0.02282 1.0000 H8 H 2 0.61616 0.01648 0.30291 1.0000 C1 C 2 0.90589 0.28754 0.24184 1.0000 C2 C 2 0.05862 0.30358 0.82586 1.0000 C3 C 2 0.85983 0.46005 0.34987 1.0000 C4 C 2 0.22191 0.37101 0.00936 1.0000 C5 C 2 0.54309 0.28113 0.57095 1.0000 C6 C 2 0.27162 0.14096 0.47846 1.0000 C7 C 2 0.26085 0.05545 0.07640 1.0000 C8 C 2 0.49649 0.01281 0.21907 1.0000 N1 N 2 0.11915 0.34892 0.27985 1.0000 N2 N 2 0.09068 0.46089 0.34943 1.0000 N3 N 2 0.73527 0.35360 0.28483 1.0000 N4 N 2 0.88773 0.32833 0.89200 1.0000 N5 N 2 0.27442 0.32917 0.89596 1.0000 N6 N 2 0.99141 0.37113 0.01082 1.0000 N7 N 2 0.46894 0.22780 0.65341 1.0000 N8 N 2 0.42369 0.22921 0.45875 1.0000 N9 N 2 0.29274 0.13699 0.59392 1.0000 N10 N 2 0.26995 0.93672 0.04405 1.0000 N11 N 2 0.39760 0.10761 0.18560 1.0000 N12 N 2 0.42305 0.91011 0.13650 1.0000 Zn1 Zn 2 0.42228 0.27298 0.29483 1.0000 Zn2 Zn 2 0.55548 0.25872 0.83700 1.0000 #End of data_ZnTri2_2_P-1_gHUoZD7x data_ZnTri2_18_P21212_YyyYGxDU _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_18_P21212_YyyYGxDU _chemical_name_systematic ; ZnTri2_18_P21212_YyyYGxDU ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 1.0 00 0.000 0.000 0.000 1.000 oP 3; SPGR P21212 ; _cell_length_a 8.0575 _cell_length_b 8.3621 _cell_length_c 4.9682 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 334.7455 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 21 21 2' _symmetry_Int_Tables_number 18 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_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 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.34416 0.82789 0.40122 1.0000 H2 H 4 0.19305 0.50513 0.99748 1.0000 C1 C 4 0.27532 0.77149 0.56300 1.0000 C2 C 4 0.19756 0.60791 0.86418 1.0000 N1 N 4 0.13622 0.82927 0.67126 1.0000 N2 N 4 0.08475 0.72336 0.86654 1.0000 N3 N 4 0.31925 0.63181 0.67767 1.0000 Zn1 Zn 2 0.00000 0.00000 0.49110 1.0000 #End of data_ZnTri2_18_P21212_YyyYGxDU data_ZnTri2_4_P21_uUaVGtra _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_4_P21_uUaVGtra _chemical_name_systematic ; ZnTri2_4_P21_uUaVGtra ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 0.000 0.000 1.000 0.000 -1. 000 0.000 1.000 0.000 0.000 mP 2; SPGR P21 ; _cell_length_a 5.2982 _cell_length_b 8.3594 _cell_length_c 8.0824 _cell_angle_alpha 90 _cell_angle_beta 102.963 _cell_angle_gamma 90 _cell_volume 348.8449 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.10165 0.63993 0.92412 1.0000 H2 H 2 0.50481 0.95467 0.53111 1.0000 H3 H 2 0.50552 0.78199 0.15664 1.0000 H4 H 2 0.89600 0.65475 0.58789 1.0000 C1 C 2 0.94177 0.70643 0.95490 1.0000 C2 C 2 0.36700 0.85696 0.51491 1.0000 C3 C 2 0.63971 0.78073 0.07242 1.0000 C4 C 2 0.05996 0.70533 0.54634 1.0000 N1 N 2 0.85296 0.84635 0.88612 1.0000 N2 N 2 0.65754 0.89532 0.96208 1.0000 N3 N 2 0.81281 0.65982 0.07248 1.0000 N4 N 2 0.64251 0.24136 0.59836 1.0000 N5 N 2 0.18488 0.84055 0.60908 1.0000 N6 N 2 0.84115 0.14321 0.57685 1.0000 Zn1 Zn 2 0.04306 0.99162 0.75801 1.0000 #End of data_ZnTri2_4_P21_uUaVGtra data_ZnTri2_18_P21212_edQWWrw3 _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_18_P21212_edQWWrw3 _chemical_name_systematic ; ZnTri2_18_P21212_edQWWrw3 ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 1.0 00 0.000 0.000 0.000 1.000 oP 3; SPGR P21212 ; _cell_length_a 8.1094 _cell_length_b 8.2969 _cell_length_c 4.9619 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 333.8509 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 21 21 2' _symmetry_Int_Tables_number 18 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_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 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.69183 0.00637 0.99630 1.0000 H2 H 4 0.84452 0.32728 0.59820 1.0000 C1 C 4 0.69682 0.10895 0.13183 1.0000 C2 C 4 0.77530 0.27159 0.43599 1.0000 N1 N 4 0.58361 0.22424 0.13562 1.0000 N2 N 4 0.63546 0.32954 0.33291 1.0000 N3 N 4 0.81929 0.13246 0.31598 1.0000 Zn1 Zn 2 0.50000 0.50000 0.52209 1.0000 #End of data_ZnTri2_18_P21212_edQWWrw3 data_ZnTri2_29_Pca21_eNK82w99 _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_29_Pca21_eNK82w99 _chemical_name_systematic ; ZnTri2_29_Pca21_eNK82w99 ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 0.000 -1.000 0.000 -1.000 0 .000 0.000 0.000 0.000 -1.000 oP 3; SPGR Pca21 ; _cell_length_a 10.2907 _cell_length_b 6.7453 _cell_length_c 9.9035 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 687.4401 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P c a 21' _symmetry_Int_Tables_number 29 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,1/2+z 3 1/2-x,y,1/2+z 4 1/2+x,-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.96256 0.72045 0.64483 1.0000 H2 H 4 0.66698 0.67703 0.50720 1.0000 H3 H 4 0.25433 0.33871 0.78337 1.0000 H4 H 4 0.36367 0.08478 0.46541 1.0000 C1 C 4 0.05673 0.66221 0.67297 1.0000 C2 C 4 0.60836 0.80049 0.47229 1.0000 C3 C 4 0.20339 0.46937 0.74679 1.0000 C4 C 4 0.45558 0.00825 0.45356 1.0000 N1 N 4 0.16604 0.76341 0.66063 1.0000 N2 N 4 0.26062 0.63798 0.70865 1.0000 N3 N 4 0.07367 0.47780 0.72649 1.0000 N4 N 4 0.35921 0.08788 0.86796 1.0000 N5 N 4 0.49392 0.85379 0.53025 1.0000 N6 N 4 0.45815 0.95246 0.85649 1.0000 Zn1 Zn 4 0.44239 0.74373 0.71368 1.0000 #End of data_ZnTri2_29_Pca21_eNK82w99 data_ZnTri2_4_P21_ZhE1f40d _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_4_P21_ZhE1f40d _chemical_name_systematic ; ZnTri2_4_P21_ZhE1f40d ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX -1.000 0.000 0.000 0.000 1. 000 0.000 1.000 0.000 -1.000 mP 2; SPGR P21 ; _cell_length_a 5.7618 _cell_length_b 5.823 _cell_length_c 10.4546 _cell_angle_alpha 90 _cell_angle_beta 104.252 _cell_angle_gamma 90 _cell_volume 339.9662 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.13082 0.71531 0.48876 1.0000 H2 H 2 0.56411 0.50113 0.30206 1.0000 H3 H 2 0.21324 0.21576 0.21486 1.0000 H4 H 2 0.88770 0.28509 0.00233 1.0000 C1 C 2 0.20937 0.82691 0.42754 1.0000 C2 C 2 0.64592 0.49754 0.21870 1.0000 C3 C 2 0.24767 0.08212 0.28947 1.0000 C4 C 2 0.80867 0.39110 0.06634 1.0000 N1 N 2 0.43728 0.81777 0.42408 1.0000 N2 N 2 0.46016 0.98311 0.33437 1.0000 N3 N 2 0.08174 0.98973 0.34528 1.0000 N4 N 2 0.70475 0.68609 0.16150 1.0000 N5 N 2 0.70793 0.30619 0.16195 1.0000 N6 N 2 0.81087 0.61849 0.06356 1.0000 Zn1 Zn 2 0.72993 0.99718 0.24677 1.0000 #End of data_ZnTri2_4_P21_ZhE1f40d data_ZnTri2_2_P-1_XFmbevaz _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_2_P-1_XFmbevaz _chemical_name_systematic ; ZnTri2_2_P-1_XFmbevaz ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 1.000 1.0 00 1.000 -1.000 -1.000 0.000 aP 1; SPGR P-1 ; _cell_length_a 5.7465 _cell_length_b 7.5074 _cell_length_c 7.9666 _cell_angle_alpha 96.652 _cell_angle_beta 90.603 _cell_angle_gamma 93.895 _cell_volume 340.5284 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.48490 0.33255 0.66159 1.0000 H2 H 2 0.93627 0.06422 0.83310 1.0000 H3 H 2 0.87687 0.42316 0.11373 1.0000 H4 H 2 0.10603 0.64309 0.47223 1.0000 C1 C 2 0.56194 0.32045 0.78512 1.0000 C2 C 2 0.92362 0.95000 0.73589 1.0000 C3 C 2 0.75510 0.36625 0.01308 1.0000 C4 C 2 0.00770 0.73579 0.55347 1.0000 N1 N 2 0.49894 0.18181 0.87118 1.0000 N2 N 2 0.62630 0.21218 0.02007 1.0000 N3 N 2 0.72196 0.43844 0.86840 1.0000 N4 N 2 0.72391 0.86767 0.67274 1.0000 N5 N 2 0.10869 0.87205 0.66467 1.0000 N6 N 2 0.77693 0.72890 0.55486 1.0000 Zn1 Zn 2 0.41953 0.92312 0.77755 1.0000 #End of data_ZnTri2_2_P-1_XFmbevaz data_ZnTri2_4_P21_y4lZUk0R _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_4_P21_y4lZUk0R _chemical_name_systematic ; ZnTri2_4_P21_y4lZUk0R ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 -1. 000 0.000 0.000 0.000 -1.000 mP 2; SPGR P21 ; _cell_length_a 5.7762 _cell_length_b 10.2543 _cell_length_c 5.9926 _cell_angle_alpha 90 _cell_angle_beta 95.702 _cell_angle_gamma 90 _cell_volume 353.1908 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.25501 0.70382 0.65262 1.0000 H2 H 2 0.27912 0.03721 0.22967 1.0000 H3 H 2 0.69697 0.96635 0.36159 1.0000 H4 H 2 0.01556 0.27523 0.69541 1.0000 C1 C 2 0.35304 0.79078 0.61823 1.0000 C2 C 2 0.16051 0.08939 0.10968 1.0000 C3 C 2 0.57822 0.92252 0.47070 1.0000 C4 C 2 0.02913 0.21011 0.83888 1.0000 N1 N 2 0.34988 0.89834 0.73918 1.0000 N2 N 2 0.49491 0.98309 0.64319 1.0000 N3 N 2 0.49187 0.80016 0.44769 1.0000 N4 N 2 0.93138 0.08324 0.10731 1.0000 N5 N 2 0.23167 0.16755 0.94570 1.0000 N6 N 2 0.84731 0.16172 0.93103 1.0000 Zn1 Zn 2 0.51888 0.16156 0.79016 1.0000 #End of data_ZnTri2_4_P21_y4lZUk0R data_ZnTri2_4_P21_jIFdM2ci _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_4_P21_jIFdM2ci _chemical_name_systematic ; ZnTri2_4_P21_jIFdM2ci ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 -1. 000 0.000 -1.000 0.000 -1.000 mP 2; SPGR P21 ; _cell_length_a 5.8265 _cell_length_b 5.8127 _cell_length_c 10.2324 _cell_angle_alpha 90 _cell_angle_beta 91.276 _cell_angle_gamma 90 _cell_volume 346.4619 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.09986 0.00101 0.96975 1.0000 H2 H 2 0.87380 0.49574 0.69807 1.0000 H3 H 2 0.57061 0.79384 0.79860 1.0000 H4 H 2 0.12531 0.57731 0.49397 1.0000 C1 C 2 0.98930 0.11321 0.91168 1.0000 C2 C 2 0.87900 0.36696 0.77499 1.0000 C3 C 2 0.45550 0.79066 0.71351 1.0000 C4 C 2 0.23016 0.68433 0.55865 1.0000 N1 N 2 0.69201 0.27872 0.82893 1.0000 N2 N 2 0.76222 0.11357 0.91771 1.0000 N3 N 2 0.07132 0.26857 0.82453 1.0000 N4 N 2 0.37694 0.97978 0.65387 1.0000 N5 N 2 0.36785 0.59919 0.65679 1.0000 N6 N 2 0.23004 0.91223 0.55417 1.0000 Zn1 Zn 2 0.38172 0.29056 0.74139 1.0000 #End of data_ZnTri2_4_P21_jIFdM2ci data_ZnTri2_4_P21_lRbdtpz8 _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_4_P21_lRbdtpz8 _chemical_name_systematic ; ZnTri2_4_P21_lRbdtpz8 ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX -1.000 0.000 0.000 0.000 -1 .000 0.000 0.000 0.000 1.000 mP 2; SPGR P21 ; _cell_length_a 5.8196 _cell_length_b 5.8173 _cell_length_c 10.2628 _cell_angle_alpha 90 _cell_angle_beta 90.232 _cell_angle_gamma 90 _cell_volume 347.4377 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.86076 0.03507 0.69379 1.0000 H2 H 2 0.08173 0.50950 0.97506 1.0000 H3 H 2 0.54569 0.72958 0.80510 1.0000 H4 H 2 0.13572 0.94563 0.49039 1.0000 C1 C 2 0.86449 0.15827 0.77340 1.0000 C2 C 2 0.97203 0.40243 0.91477 1.0000 C3 C 2 0.44100 0.73226 0.71723 1.0000 C4 C 2 0.23305 0.83849 0.55738 1.0000 N1 N 2 0.74436 0.40186 0.92157 1.0000 N2 N 2 0.67611 0.24292 0.82980 1.0000 N3 N 2 0.05603 0.25316 0.82435 1.0000 N4 N 2 0.36884 0.54335 0.65595 1.0000 N5 N 2 0.36016 0.92358 0.65836 1.0000 N6 N 2 0.23311 0.61077 0.55292 1.0000 Zn1 Zn 2 0.36967 0.23223 0.74231 1.0000 #End of data_ZnTri2_4_P21_lRbdtpz8 data_ZnTri2_88_I41_a_0vvqm97m _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_88_I41_a_0vvqm97m _chemical_name_systematic ; ZnTri2_88_I41_a_0vvqm97m ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 0.000 1.000 1.000 1.000 0.0 00 1.000 1.000 1.000 0.000 tI 4; SPGR I41/a ; _cell_length_a 9.8346 _cell_length_b 9.8346 _cell_length_c 15.1056 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1461.004 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'I 41/a' _symmetry_Int_Tables_number 88 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2-y,z 3 3/4-y,1/4+x,1/4+z 4 1/4+y,1/4-x,1/4+z 5 -x,-y,-z 6 x,1/2+y,-z 7 3/4+y,1/4-x,1/4-z 8 1/4-y,1/4+x,1/4-z 9 1/2+x,1/2+y,1/2+z 10 1/2-x,-y,1/2+z 11 1/4-y,3/4+x,3/4+z 12 3/4+y,3/4-x,3/4+z 13 1/2-x,1/2-y,1/2-z 14 1/2+x,y,1/2-z 15 1/4+y,3/4-x,3/4-z 16 3/4-y,3/4+x,3/4-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 16 0.20890 0.59930 0.91526 1.0000 H2 H 16 0.41431 0.96992 0.94810 1.0000 C1 C 16 0.23686 0.70111 0.93617 1.0000 C2 C 16 0.34206 0.88739 0.95594 1.0000 N1 N 16 0.17107 0.77083 0.99903 1.0000 N2 N 16 0.23900 0.89156 0.01177 1.0000 N3 N 16 0.34604 0.77091 0.90702 1.0000 Zn1 Zn 8 0.00000 0.75000 0.06866 1.0000 #End of data_ZnTri2_88_I41_a_0vvqm97m data_ZnTri2_32_Pba2_pqYdpAbi _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_32_Pba2_pqYdpAbi _chemical_name_systematic ; ZnTri2_32_Pba2_pqYdpAbi ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 1.0 00 0.000 0.000 0.000 1.000 oP 3; SPGR Pba2 ; _cell_length_a 9.5834 _cell_length_b 9.7111 _cell_length_c 7.6876 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 715.4492 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P b a 2' _symmetry_Int_Tables_number 32 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_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 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.71144 0.26086 0.71601 1.0000 H2 H 4 0.27155 0.73156 0.24677 1.0000 H3 H 4 0.38481 0.17021 0.05867 1.0000 H4 H 4 0.31474 0.37873 0.55236 1.0000 C1 C 4 0.63661 0.26789 0.82122 1.0000 C2 C 4 0.24986 0.65157 0.34141 1.0000 C3 C 4 0.47133 0.22154 0.99566 1.0000 C4 C 4 0.27320 0.47310 0.49776 1.0000 N1 N 4 0.63116 0.37370 0.92897 1.0000 N2 N 4 0.52349 0.34342 0.04134 1.0000 N3 N 4 0.53929 0.16942 0.85655 1.0000 N4 N 4 0.14330 0.65463 0.45079 1.0000 N5 N 4 0.33360 0.53963 0.36338 1.0000 N6 N 4 0.15875 0.53842 0.55166 1.0000 Zn1 Zn 2 0.50000 0.50000 0.21305 1.0000 Zn2 Zn 2 0.50000 0.00000 0.71792 1.0000 #End of data_ZnTri2_32_Pba2_pqYdpAbi data_ZnTri2_114_P-421c_navvc727 _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_114_P-421c_navvc727 _chemical_name_systematic ; ZnTri2_114_P-421c_navvc727 ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 -1. 000 0.000 0.000 0.000 -1.000 tP 5; SPGR P-421c ; _cell_length_a 8.203 _cell_length_b 8.203 _cell_length_c 9.932 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 668.3164 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P -4 21 c' _symmetry_Int_Tables_number 114 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 1/2+x,1/2-y,1/2-z 4 1/2-x,1/2+y,1/2-z 5 1/2+y,1/2+x,1/2+z 6 1/2-y,1/2-x,1/2+z 7 -y,x,-z 8 y,-x,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 8 0.70263 0.99493 0.75366 1.0000 H2 H 8 0.83621 0.33896 0.04631 1.0000 C1 C 8 0.70315 0.10103 0.81890 1.0000 C2 C 8 0.77324 0.27379 0.96678 1.0000 N1 N 8 0.58744 0.21383 0.81625 1.0000 N2 N 8 0.63409 0.32574 0.91206 1.0000 N3 N 8 0.82211 0.13207 0.91158 1.0000 Zn1 Zn 2 0.00000 0.00000 0.00000 1.0000 Zn2 Zn 2 0.50000 0.50000 0.00000 1.0000 #End of data_ZnTri2_114_P-421c_navvc727 data_ZnTri2_2_P-1_O0KyNkNT _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_2_P-1_O0KyNkNT _chemical_name_systematic ; ZnTri2_2_P-1_O0KyNkNT ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 0.000 -1.000 0.000 1.000 0. 000 0.000 0.000 -1.000 1.000 aP 1; SPGR P-1 ; _cell_length_a 5.8496 _cell_length_b 5.8531 _cell_length_c 9.6196 _cell_angle_alpha 94.585 _cell_angle_beta 101.197 _cell_angle_gamma 90.497 _cell_volume 321.9569 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.12536 0.87072 0.47835 1.0000 H2 H 2 0.37419 0.07754 0.33418 1.0000 H3 H 2 0.80932 0.33305 0.18700 1.0000 H4 H 2 0.21299 0.22467 0.90737 1.0000 C1 C 2 0.99454 0.75257 0.41453 1.0000 C2 C 2 0.33152 0.06001 0.21857 1.0000 C3 C 2 0.83777 0.47714 0.26850 1.0000 C4 C 2 0.24989 0.13310 0.00227 1.0000 N1 N 2 0.76924 0.75898 0.41854 1.0000 N2 N 2 0.66911 0.57999 0.32449 1.0000 N3 N 2 0.04706 0.58119 0.32246 1.0000 N4 N 2 0.30240 0.86067 0.13949 1.0000 N5 N 2 0.29972 0.23810 0.13644 1.0000 N6 N 2 0.24965 0.90713 0.99935 1.0000 Zn1 Zn 2 0.32910 0.55845 0.22886 1.0000 #End of data_ZnTri2_2_P-1_O0KyNkNT data_ZnTri2_41_Aba2_tg0pOcCE _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_41_Aba2_tg0pOcCE _chemical_name_systematic ; ZnTri2_41_Aba2_tg0pOcCE ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 1.0 00 -1.000 0.000 1.000 1.000 oA 3; SPGR Aba2 ; _cell_length_a 10.6681 _cell_length_b 7.9142 _cell_length_c 8.4105 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 710.0941 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_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 5 x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/2-x,y,1/2+z 8 1/2+x,-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 8 0.07288 0.17811 0.55843 1.0000 H2 H 8 0.72957 0.22501 0.79694 1.0000 C1 C 8 0.97935 0.21911 0.59286 1.0000 C2 C 8 0.80547 0.24496 0.71337 1.0000 N1 N 8 0.91408 0.33924 0.51862 1.0000 N2 N 8 0.80113 0.35681 0.59621 1.0000 N3 N 8 0.91473 0.15611 0.71717 1.0000 Zn1 Zn 4 0.00000 0.50000 0.36956 1.0000 #End of data_ZnTri2_41_Aba2_tg0pOcCE data_ZnTri2_14_P21_c_xlogpfzg _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_14_P21_c_xlogpfzg _chemical_name_systematic ; ZnTri2_14_P21_c_xlogpfzg ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX -1.000 0.000 0.000 0.000 -1 .000 0.000 1.000 0.000 1.000 mP 2; SPGR P21/c ; _cell_length_a 7.2458 _cell_length_b 10.1341 _cell_length_c 9.3448 _cell_angle_alpha 90 _cell_angle_beta 107.029 _cell_angle_gamma 90 _cell_volume 656.1008 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 _refine_ls_R_factor_all 0 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 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.86002 0.18474 0.11822 1.0000 H2 H 4 0.45551 0.74034 0.24569 1.0000 H3 H 4 0.34704 0.27278 0.47870 1.0000 H4 H 4 0.14169 0.06476 0.02627 1.0000 C1 C 4 0.96773 0.18329 0.22749 1.0000 C2 C 4 0.41242 0.83916 0.20188 1.0000 C3 C 4 0.21652 0.22650 0.40836 1.0000 C4 C 4 0.25823 0.00327 0.09281 1.0000 N1 N 4 0.97395 0.09343 0.33263 1.0000 N2 N 4 0.13411 0.12231 0.45050 1.0000 N3 N 4 0.11720 0.26850 0.27001 1.0000 N4 N 4 0.53468 0.94258 0.22959 1.0000 N5 N 4 0.23595 0.87288 0.11569 1.0000 N6 N 4 0.43451 0.05020 0.15813 1.0000 Zn1 Zn 4 0.81244 0.93377 0.33196 1.0000 #End of data_ZnTri2_14_P21_c_xlogpfzg data_ZnTri2_33_Pna21_zqSzFcAp _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_33_Pna21_zqSzFcAp _chemical_name_systematic ; ZnTri2_33_Pna21_zqSzFcAp ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 0.000 0.000 1.000 1.000 0.0 00 0.000 0.000 1.000 0.000 oP 3; SPGR Pna21 ; _cell_length_a 13.9042 _cell_length_b 5.646 _cell_length_c 8.6442 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 678.5966 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P n a 21' _symmetry_Int_Tables_number 33 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.13949 0.73478 0.92075 1.0000 H2 H 4 0.36295 0.89549 0.06341 1.0000 H3 H 4 0.38884 0.95901 0.68888 1.0000 H4 H 4 0.51945 0.26234 0.03571 1.0000 C1 C 4 0.19599 0.84530 0.87282 1.0000 C2 C 4 0.41709 0.75987 0.08188 1.0000 C3 C 4 0.32105 0.95371 0.75109 1.0000 C4 C 4 0.49505 0.43713 0.06959 1.0000 N1 N 4 0.19944 0.07831 0.89050 1.0000 N2 N 4 0.28076 0.14669 0.81159 1.0000 N3 N 4 0.27060 0.75762 0.78687 1.0000 N4 N 4 0.50966 0.21248 0.67764 1.0000 N5 N 4 0.41636 0.54399 0.01111 1.0000 N6 N 4 0.45916 0.42202 0.66904 1.0000 Zn1 Zn 4 0.34555 0.45872 0.81274 1.0000 #End of data_ZnTri2_33_Pna21_zqSzFcAp data_ZnTri2_110_I41cd_t1gO87GF _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_110_I41cd_t1gO87GF _chemical_name_systematic ; ZnTri2_110_I41cd_t1gO87GF ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 0.000 -1.000 -1.000 1.000 0 .000 1.000 -1.000 -1.000 0.000 tI 5; SPGR I41cd ; _cell_length_a 9.5347 _cell_length_b 9.5347 _cell_length_c 15.8477 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1440.723 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'I 41 c d' _symmetry_Int_Tables_number 110 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -y,1/2+x,1/4+z 4 y,1/2-x,1/4+z 5 -x,y,1/2+z 6 x,-y,1/2+z 7 1/2+y,x,1/4+z 8 1/2-y,-x,1/4+z 9 1/2+x,1/2+y,1/2+z 10 1/2-x,1/2-y,1/2+z 11 1/2-y,x,3/4+z 12 1/2+y,-x,3/4+z 13 1/2-x,1/2+y,z 14 1/2+x,1/2-y,z 15 y,1/2+x,3/4+z 16 -y,1/2-x,3/4+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 16 0.96400 0.17979 0.71927 1.0000 H2 H 16 0.67005 0.88334 0.80235 1.0000 C1 C 16 0.87027 0.11543 0.72337 1.0000 C2 C 16 0.72214 0.96486 0.76586 1.0000 N1 N 16 0.76846 0.11920 0.66701 1.0000 N2 N 16 0.67266 0.02160 0.69465 1.0000 N3 N 16 0.84721 0.02108 0.78650 1.0000 Zn1 Zn 8 0.50000 0.00000 0.62548 1.0000 #End of data_ZnTri2_110_I41cd_t1gO87GF data_ZnTri2_4_P21_72C6mRDc _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_4_P21_72C6mRDc _chemical_name_systematic ; ZnTri2_4_P21_72C6mRDc ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 1.0 00 0.000 0.000 0.000 1.000 mP 2; SPGR P21 ; _cell_length_a 6.1421 _cell_length_b 9.8186 _cell_length_c 11.4693 _cell_angle_alpha 90 _cell_angle_beta 91.114 _cell_angle_gamma 90 _cell_volume 691.5463 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.71771 0.98397 0.98917 1.0000 H2 H 2 0.27047 0.99882 0.59111 1.0000 H3 H 2 0.21736 0.72817 0.11153 1.0000 H4 H 2 0.71858 0.77061 0.49654 1.0000 H5 H 2 0.62815 0.56826 0.86204 1.0000 H6 H 2 0.22327 0.58930 0.56362 1.0000 H7 H 2 0.66807 0.20718 0.65989 1.0000 H8 H 2 0.39373 0.89435 0.85993 1.0000 C1 C 2 0.85209 0.91235 0.99307 1.0000 C2 C 2 0.14721 0.94629 0.53946 1.0000 C3 C 2 0.10623 0.78306 0.05389 1.0000 C4 C 2 0.87046 0.82719 0.49162 1.0000 C5 C 2 0.55239 0.59960 0.78000 1.0000 C6 C 2 0.35022 0.61072 0.62806 1.0000 C7 C 2 0.56313 0.14863 0.71632 1.0000 C8 C 2 0.42346 0.99239 0.81923 1.0000 N1 N 2 0.94385 0.85694 0.90000 1.0000 N2 N 2 0.10956 0.77317 0.93886 1.0000 N3 N 2 0.94871 0.86894 0.09273 1.0000 N4 N 2 0.15215 0.93759 0.42448 1.0000 N5 N 2 0.97377 0.87972 0.58618 1.0000 N6 N 2 0.97231 0.85990 0.39404 1.0000 N7 N 2 0.61650 0.70692 0.71826 1.0000 N8 N 2 0.38381 0.53549 0.72656 1.0000 N9 N 2 0.48573 0.71424 0.62000 1.0000 N10 N 2 0.38036 0.19780 0.76187 1.0000 N11 N 2 0.59777 0.01871 0.75091 1.0000 N12 N 2 0.28936 0.09703 0.82824 1.0000 Zn1 Zn 2 0.82525 0.86704 0.73778 1.0000 Zn2 Zn 2 0.79736 0.87056 0.24472 1.0000 #End of data_ZnTri2_4_P21_72C6mRDc data_ZnTri2_33_Pna21_QfLyjW3W _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_33_Pna21_QfLyjW3W _chemical_name_systematic ; ZnTri2_33_Pna21_QfLyjW3W ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 0.000 1.000 0.000 0.000 0.0 00 1.000 1.000 0.000 0.000 oP 3; SPGR Pna21 ; _cell_length_a 10.0127 _cell_length_b 13.4565 _cell_length_c 5.7273 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 771.6729 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P n a 21' _symmetry_Int_Tables_number 33 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.98583 0.79633 0.80634 1.0000 H2 H 4 0.72701 0.66806 0.29719 1.0000 H3 H 4 0.06133 0.59835 0.50381 1.0000 H4 H 4 0.44556 0.50814 0.29568 1.0000 C1 C 4 0.94416 0.74809 0.93987 1.0000 C2 C 4 0.81418 0.68332 0.19013 1.0000 C3 C 4 0.16593 0.57701 0.50754 1.0000 C4 C 4 0.35981 0.53021 0.40124 1.0000 N1 N 4 0.92473 0.62968 0.19988 1.0000 N2 N 4 0.00853 0.67176 0.03751 1.0000 N3 N 4 0.82072 0.75844 0.03072 1.0000 N4 N 4 0.36546 0.53699 0.63193 1.0000 N5 N 4 0.23707 0.55482 0.31402 1.0000 N6 N 4 0.24000 0.56743 0.69879 1.0000 Zn1 Zn 4 0.19596 0.62130 0.00868 1.0000 #End of data_ZnTri2_33_Pna21_QfLyjW3W data_ZnTri2_2_P-1_pW2uu9Ce _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_2_P-1_pW2uu9Ce _chemical_name_systematic ; ZnTri2_2_P-1_pW2uu9Ce ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX -1.000 0.000 0.000 0.000 -1 .000 0.000 0.000 0.000 1.000 aP 1; SPGR P-1 ; _cell_length_a 5.7484 _cell_length_b 7.5261 _cell_length_c 8.6924 _cell_angle_alpha 75.052 _cell_angle_beta 86.848 _cell_angle_gamma 78.227 _cell_volume 355.6896 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.95154 0.77057 0.07533 1.0000 H2 H 2 0.33089 0.06225 0.56770 1.0000 H3 H 2 0.22347 0.66416 0.64209 1.0000 H4 H 2 0.29345 0.58017 0.29890 1.0000 C1 C 2 0.96776 0.73794 0.96028 1.0000 C2 C 2 0.42164 0.12881 0.63683 1.0000 C3 C 2 0.10254 0.68286 0.74032 1.0000 C4 C 2 0.38804 0.69289 0.29571 1.0000 N1 N 2 0.78897 0.70900 0.88493 1.0000 N2 N 2 0.87478 0.67362 0.74254 1.0000 N3 N 2 0.16966 0.72285 0.87424 1.0000 N4 N 2 0.43096 0.07452 0.79619 1.0000 N5 N 2 0.53259 0.27206 0.57437 1.0000 N6 N 2 0.44371 0.80897 0.15973 1.0000 Zn1 Zn 2 0.44852 0.80644 0.93000 1.0000 #End of data_ZnTri2_2_P-1_pW2uu9Ce data_ZnTri2_9_Cc_82bFZjPn _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_9_Cc_82bFZjPn _chemical_name_systematic ; ZnTri2_9_Cc_82bFZjPn ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 1.000 0.000 1.000 -1. 000 0.000 1.000 1.000 -1.000 mC 2; SPGR Cc ; _cell_length_a 5.689 _cell_length_b 13.7376 _cell_length_c 9.1746 _cell_angle_alpha 90 _cell_angle_beta 92.805 _cell_angle_gamma 90 _cell_volume 716.1653 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,1/2+z 3 1/2+x,1/2+y,z 4 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.74872 0.86157 0.51280 1.0000 H2 H 4 0.08297 0.34521 0.13452 1.0000 H3 H 4 0.13458 0.02591 0.55346 1.0000 H4 H 4 0.87918 0.10548 0.38253 1.0000 C1 C 4 0.61242 0.91623 0.49561 1.0000 C2 C 4 0.97713 0.29321 0.19136 1.0000 C3 C 4 0.29853 0.99782 0.51499 1.0000 C4 C 4 0.87959 0.17317 0.32145 1.0000 N1 N 4 0.62068 0.98492 0.39521 1.0000 N2 N 4 0.41708 0.03800 0.40835 1.0000 N3 N 4 0.41477 0.92054 0.57336 1.0000 N4 N 4 0.74531 0.29890 0.19615 1.0000 N5 N 4 0.07028 0.21567 0.26774 1.0000 N6 N 4 0.68349 0.22096 0.28081 1.0000 Zn1 Zn 4 0.37753 0.14916 0.26633 1.0000 #End of data_ZnTri2_9_Cc_82bFZjPn data_ZnTri2_12_C2_m_70KW8sJs _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_12_C2_m_70KW8sJs _chemical_name_systematic ; ZnTri2_12_C2_m_70KW8sJs ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX -1.000 0.000 -2.000 1.000 0 .000 0.000 0.000 -1.000 0.000 mC 2; SPGR C2/m ; _cell_length_a 17.9029 _cell_length_b 10.1466 _cell_length_c 7.6862 _cell_angle_alpha 90 _cell_angle_beta 92.419 _cell_angle_gamma 90 _cell_volume 1394.981 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'C 2/m' _symmetry_Int_Tables_number 12 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 -x,-y,-z 4 x,-y,z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.80987 0.00000 0.46979 1.0000 H2 H 4 0.81450 0.00000 0.01696 1.0000 H3 H 4 0.54083 0.00000 0.41174 1.0000 H4 H 4 0.69430 0.00000 0.01919 1.0000 H5 H 8 0.65241 0.28633 0.55107 1.0000 H6 H 8 0.46213 0.30272 0.84674 1.0000 C1 C 4 0.82992 0.00000 0.60572 1.0000 C2 C 4 0.83135 0.00000 0.88279 1.0000 C3 C 4 0.59251 0.00000 0.34324 1.0000 C4 C 4 0.67028 0.00000 0.14592 1.0000 C5 C 8 0.60982 0.26484 0.64305 1.0000 C6 C 8 0.51338 0.27015 0.79044 1.0000 N1 N 4 0.90121 0.00000 0.66118 1.0000 N2 N 4 0.78306 0.00000 0.74013 1.0000 N3 N 4 0.71161 0.00000 0.29345 1.0000 N4 N 4 0.90230 0.00000 0.84068 1.0000 N5 N 4 0.59560 0.00000 0.16933 1.0000 N6 N 4 0.66043 0.00000 0.42194 1.0000 N7 N 8 0.61161 0.15641 0.74173 1.0000 N8 N 8 0.54930 0.33959 0.66857 1.0000 N9 N 8 0.54849 0.15922 0.83714 1.0000 Zn1 Zn 4 0.67395 0.00000 0.68697 1.0000 Zn2 Zn 2 0.50000 0.00000 0.00000 1.0000 Zn3 Zn 2 0.00000 0.00000 0.50000 1.0000 #End of data_ZnTri2_12_C2_m_70KW8sJs data_ZnTri2_144_P31_XkaJzM0w _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_144_P31_XkaJzM0w _chemical_name_systematic ; ZnTri2_144_P31_XkaJzM0w ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 -1.000 -1 .000 0.000 0.000 0.000 -1.000 hP 7; SPGR P3121 ; _cell_length_a 7.4747 _cell_length_b 7.4747 _cell_length_c 10.8558 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 525.2668 _cell_formula_units_Z 3 _symmetry_space_group_name_H-M 'P 31 2 1' _symmetry_Int_Tables_number 152 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,1/3+z 3 -x+y,-x,2/3+z 4 x-y,-y,2/3-z 5 -x,-x+y,1/3-z 6 y,x,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 6 0.24399 0.53934 0.70368 1.0000 H2 H 6 0.06742 0.41560 0.07313 1.0000 C1 C 6 0.17938 0.46161 0.79067 1.0000 C2 C 6 0.09004 0.39939 0.97593 1.0000 N1 N 6 0.07989 0.25592 0.80172 1.0000 N2 N 6 0.02077 0.21476 0.92294 1.0000 N3 N 6 0.19002 0.55839 0.89725 1.0000 Zn1 Zn 6 0.00000 0.05252 0.66666 0.5000 #End of data_ZnTri2_144_P31_XkaJzM0w data_ZnTri2_144_P31_0diA6Wvc _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_144_P31_0diA6Wvc _chemical_name_systematic ; ZnTri2_144_P31_0diA6Wvc ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 1.000 0.000 0.000 -1. 000 0.000 0.000 0.000 -1.000 hP 7; SPGR P3121 ; _cell_length_a 7.4197 _cell_length_b 7.4197 _cell_length_c 10.9033 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 519.83 _cell_formula_units_Z 3 _symmetry_space_group_name_H-M 'P 31 2 1' _symmetry_Int_Tables_number 152 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,1/3+z 3 -x+y,-x,2/3+z 4 x-y,-y,2/3-z 5 -x,-x+y,1/3-z 6 y,x,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 6 0.75082 0.45499 0.20332 1.0000 H2 H 6 0.93077 0.57625 0.57098 1.0000 C1 C 6 0.81678 0.53254 0.29002 1.0000 C2 C 6 0.90817 0.59367 0.47432 1.0000 N1 N 6 0.91772 0.73973 0.30157 1.0000 N2 N 6 0.97810 0.78023 0.42223 1.0000 N3 N 6 0.80649 0.43425 0.39562 1.0000 Zn1 Zn 6 0.00000 0.94685 0.16666 0.5000 #End of data_ZnTri2_144_P31_0diA6Wvc data_ZnTri2_7_Pc_SUEwkJjA _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_7_Pc_SUEwkJjA _chemical_name_systematic ; ZnTri2_7_Pc_SUEwkJjA ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX -1.000 0.000 0.000 0.000 -1 .000 0.000 0.000 0.000 1.000 mP 2; SPGR Pc ; _cell_length_a 5.7918 _cell_length_b 5.843 _cell_length_c 10.729 _cell_angle_alpha 90 _cell_angle_beta 98.982 _cell_angle_gamma 90 _cell_volume 358.633 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.62258 0.27360 0.81004 1.0000 H2 H 2 0.49039 0.78556 0.06392 1.0000 H3 H 2 0.78037 0.27285 0.26722 1.0000 H4 H 2 0.15159 0.07487 0.97959 1.0000 C1 C 2 0.53069 0.38837 0.86577 1.0000 C2 C 2 0.46705 0.64956 0.99412 1.0000 C3 C 2 0.86424 0.16927 0.20327 1.0000 C4 C 2 0.05548 0.06938 0.05882 1.0000 N1 N 2 0.26158 0.55542 0.94803 1.0000 N2 N 2 0.30160 0.38637 0.86465 1.0000 N3 N 2 0.64286 0.55031 0.94503 1.0000 N4 N 2 0.85627 0.94269 0.20191 1.0000 N5 N 2 0.98757 0.25758 0.11623 1.0000 N6 N 2 0.98116 0.87913 0.10858 1.0000 Zn1 Zn 2 0.98009 0.56666 0.03408 1.0000 #End of data_ZnTri2_7_Pc_SUEwkJjA data_ZnTri2_15_C2_c_qoNrLPuI _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_15_C2_c_qoNrLPuI _chemical_name_systematic ; ZnTri2_15_C2_c_qoNrLPuI ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX -1.000 -1.000 0.000 1.000 - 1.000 0.000 1.000 1.000 1.000 mC 2; SPGR C2/c ; _cell_length_a 8.1696 _cell_length_b 8.1708 _cell_length_c 10.9814 _cell_angle_alpha 90 _cell_angle_beta 96.936 _cell_angle_gamma 90 _cell_volume 727.6676 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,1/2-z 3 -x,-y,-z 4 x,-y,1/2+z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,1/2-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 8 0.53458 0.15810 0.47088 1.0000 H2 H 8 0.14055 0.31045 0.21498 1.0000 C1 C 8 0.41525 0.16485 0.41523 1.0000 C2 C 8 0.21605 0.24234 0.28586 1.0000 N1 N 8 0.30194 0.04879 0.41585 1.0000 N2 N 8 0.17316 0.09993 0.33202 1.0000 N3 N 8 0.36762 0.28894 0.33568 1.0000 Zn1 Zn 4 0.00000 0.95200 0.25000 1.0000 #End of data_ZnTri2_15_C2_c_qoNrLPuI data_ZnTri2_41_Aba2_X2mk81R6 _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_41_Aba2_X2mk81R6 _chemical_name_systematic ; ZnTri2_41_Aba2_X2mk81R6 ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 -1. 000 1.000 0.000 -1.000 -1.000 oA 3; SPGR Aba2 ; _cell_length_a 9.3823 _cell_length_b 9.2875 _cell_length_c 15.5467 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1354.71 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_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 5 x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/2-x,y,1/2+z 8 1/2+x,-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 8 0.89345 0.34128 0.64247 1.0000 H2 H 8 0.34069 0.92315 0.32117 1.0000 H3 H 8 0.16850 0.21055 0.84012 1.0000 H4 H 8 0.31396 0.87347 0.58760 1.0000 C1 C 8 0.97136 0.28218 0.68008 1.0000 C2 C 8 0.30376 0.92188 0.38740 1.0000 C3 C 8 0.11195 0.21561 0.77956 1.0000 C4 C 8 0.29085 0.89796 0.52076 1.0000 N1 N 8 0.03191 0.15891 0.65536 1.0000 N2 N 8 0.12324 0.11600 0.71946 1.0000 N3 N 8 0.01939 0.32306 0.75845 1.0000 N4 N 8 0.17413 0.97210 0.40926 1.0000 N5 N 8 0.37986 0.87383 0.45465 1.0000 N6 N 8 0.16663 0.95624 0.49677 1.0000 Zn1 Zn 4 0.00000 0.00000 0.56904 1.0000 Zn2 Zn 4 0.00000 0.50000 0.83318 1.0000 #End of data_ZnTri2_41_Aba2_X2mk81R6 data_ZnTri2_15_C2_c_B8XtA8lN _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_15_C2_c_B8XtA8lN _chemical_name_systematic ; ZnTri2_15_C2_c_B8XtA8lN ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX -1.000 -1.000 0.000 1.000 - 1.000 0.000 0.000 0.000 1.000 mC 2; SPGR C2/c ; _cell_length_a 8.2507 _cell_length_b 8.3059 _cell_length_c 10.728 _cell_angle_alpha 90 _cell_angle_beta 109.076 _cell_angle_gamma 90 _cell_volume 694.8123 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,1/2-z 3 -x,-y,-z 4 x,-y,1/2+z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,1/2-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 8 0.33847 0.01751 0.52872 1.0000 H2 H 8 0.14858 0.25634 0.16536 1.0000 C1 C 8 0.32641 0.10116 0.44867 1.0000 C2 C 8 0.22856 0.22253 0.26478 1.0000 N1 N 8 0.44179 0.21344 0.45134 1.0000 N2 N 8 0.37729 0.29203 0.33263 1.0000 N3 N 8 0.19144 0.10088 0.33459 1.0000 Zn1 Zn 4 0.50000 0.44780 0.25000 1.0000 #End of data_ZnTri2_15_C2_c_B8XtA8lN data_ZnTri2_4_P21_PpwWgPGt _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_4_P21_PpwWgPGt _chemical_name_systematic ; ZnTri2_4_P21_PpwWgPGt ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 -1. 000 0.000 -2.000 0.000 -1.000 mP 2; SPGR P21 ; _cell_length_a 5.6946 _cell_length_b 9.5987 _cell_length_c 7.2983 _cell_angle_alpha 90 _cell_angle_beta 103.942 _cell_angle_gamma 90 _cell_volume 387.1781 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 21' _symmetry_Int_Tables_number 4 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 2 0.28402 0.10466 0.83699 1.0000 H2 H 2 0.24080 0.51791 0.92207 1.0000 H3 H 2 0.63402 0.96483 0.42660 1.0000 H4 H 2 0.00088 0.92746 0.79145 1.0000 C1 C 2 0.36975 0.10331 0.71880 1.0000 C2 C 2 0.12933 0.61107 0.89952 1.0000 C3 C 2 0.55127 0.03260 0.51262 1.0000 C4 C 2 0.01022 0.81869 0.83233 1.0000 N1 N 2 0.39497 0.21512 0.61922 1.0000 N2 N 2 0.51369 0.16871 0.48750 1.0000 N3 N 2 0.46430 0.98608 0.65801 1.0000 N4 N 2 0.90529 0.61503 0.92098 1.0000 N5 N 2 0.20456 0.73602 0.84465 1.0000 N6 N 2 0.82879 0.74999 0.87738 1.0000 Zn1 Zn 2 0.48109 0.78698 0.73854 1.0000 #End of data_ZnTri2_4_P21_PpwWgPGt data_ZnTri2_92_P41212_up9qHblG _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_92_P41212_up9qHblG _chemical_name_systematic ; ZnTri2_92_P41212_up9qHblG ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 1.0 00 0.000 0.000 0.000 1.000 tP 5; SPGR P41212 ; _cell_length_a 9.238 _cell_length_b 9.238 _cell_length_c 8.2255 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 701.9695 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P 41 21 2' _symmetry_Int_Tables_number 92 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,1/2+z 3 1/2+x,1/2-y,3/4-z 4 1/2-x,1/2+y,1/4-z 5 -y,-x,1/2-z 6 y,x,-z 7 1/2+y,1/2-x,3/4+z 8 1/2-y,1/2+x,1/4+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 8 0.35301 0.92389 0.14586 1.0000 H2 H 8 0.00286 0.76285 0.87628 1.0000 C1 C 8 0.28215 0.85077 0.07913 1.0000 C2 C 8 0.10311 0.76807 0.94484 1.0000 N1 N 8 0.29853 0.70768 0.06829 1.0000 N2 N 8 0.18268 0.65369 0.98142 1.0000 N3 N 8 0.16007 0.89424 0.00342 1.0000 Zn1 Zn 4 0.40218 0.59782 0.25000 1.0000 #End of data_ZnTri2_92_P41212_up9qHblG data_ZnTri2_12_C2_m_gIVfDBb1 _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_12_C2_m_gIVfDBb1 _chemical_name_systematic ; ZnTri2_12_C2_m_gIVfDBb1 ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 2.000 0.000 1.000 0.0 00 0.000 0.000 0.000 -1.000 mC 2; SPGR C2/m ; _cell_length_a 17.7957 _cell_length_b 10.1702 _cell_length_c 7.5028 _cell_angle_alpha 90 _cell_angle_beta 92.283 _cell_angle_gamma 90 _cell_volume 1356.823 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'C 2/m' _symmetry_Int_Tables_number 12 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 -x,-y,-z 4 x,-y,z 5 1/2+x,1/2+y,z 6 1/2-x,1/2+y,-z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 8 0.16897 0.69229 0.61651 1.0000 H2 H 4 0.44516 0.00000 0.95817 1.0000 H3 H 8 0.94981 0.72541 0.79485 1.0000 H4 H 4 0.31498 0.00000 0.47803 1.0000 H5 H 4 0.79093 0.00000 0.96361 1.0000 H6 H 4 0.95857 0.00000 0.58737 1.0000 C1 C 8 0.11830 0.72640 0.67751 1.0000 C2 C 4 0.39858 0.00000 0.86046 1.0000 C3 C 8 0.00832 0.74319 0.76888 1.0000 C4 C 4 0.33460 0.00000 0.61739 1.0000 C5 C 4 0.82119 0.00000 0.84112 1.0000 C6 C 4 0.90485 0.00000 0.65036 1.0000 N1 N 8 0.11597 0.83943 0.76844 1.0000 N2 N 8 0.04442 0.84966 0.82819 1.0000 N3 N 8 0.05187 0.66239 0.67303 1.0000 N4 N 4 0.32773 0.00000 0.90862 1.0000 N5 N 4 0.40640 0.00000 0.67940 1.0000 N6 N 4 0.28653 0.00000 0.75018 1.0000 N7 N 4 0.78393 0.00000 0.68430 1.0000 N8 N 4 0.89730 0.00000 0.82793 1.0000 N9 N 4 0.83871 0.00000 0.56052 1.0000 Zn1 Zn 2 0.00000 0.00000 0.00000 1.0000 Zn2 Zn 4 0.17662 0.00000 0.70866 1.0000 Zn3 Zn 2 0.00000 0.50000 0.50000 1.0000 #End of data_ZnTri2_12_C2_m_gIVfDBb1 data_ZnTri2_14_P21_c_KKvgGRgC _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_14_P21_c_KKvgGRgC _chemical_name_systematic ; ZnTri2_14_P21_c_KKvgGRgC ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 0.0 00 -1.000 1.000 1.000 0.000 mP 2; SPGR P21/c ; _cell_length_a 5.674 _cell_length_b 15.2915 _cell_length_c 9.6505 _cell_angle_alpha 90 _cell_angle_beta 91.083 _cell_angle_gamma 90 _cell_volume 837.1661 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 _refine_ls_R_factor_all 0 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 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.47372 0.37399 0.54874 1.0000 H2 H 4 0.69079 0.49615 0.92011 1.0000 H3 H 4 0.98381 0.18609 0.52064 1.0000 H4 H 4 0.93784 0.44128 0.36154 1.0000 C1 C 4 0.47397 0.40749 0.64798 1.0000 C2 C 4 0.58220 0.46922 0.83632 1.0000 C3 C 4 0.97494 0.24096 0.44896 1.0000 C4 C 4 0.95141 0.37064 0.36851 1.0000 N1 N 4 0.34883 0.46801 0.83871 1.0000 N2 N 4 0.28019 0.42817 0.71665 1.0000 N3 N 4 0.66988 0.43199 0.71903 1.0000 N4 N 4 0.95475 0.18070 0.75846 1.0000 N5 N 4 0.96358 0.32533 0.49049 1.0000 N6 N 4 0.97014 0.26417 0.81120 1.0000 Zn1 Zn 4 0.97166 0.36855 0.68616 1.0000 #End of data_ZnTri2_14_P21_c_KKvgGRgC data_ZnTri2_29_Pca21_uFEtAjWb _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_29_Pca21_uFEtAjWb _chemical_name_systematic ; ZnTri2_29_Pca21_uFEtAjWb ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 1.0 00 0.000 0.000 0.000 1.000 oP 3; SPGR Pca21 ; _cell_length_a 7.2813 _cell_length_b 8.7822 _cell_length_c 10.697 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 684.0285 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P c a 21' _symmetry_Int_Tables_number 29 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,1/2+z 3 1/2-x,y,1/2+z 4 1/2+x,-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.84938 0.89167 0.71007 1.0000 H2 H 4 0.40263 0.20775 0.35169 1.0000 H3 H 4 0.75443 0.43089 0.62542 1.0000 H4 H 4 0.45825 0.89953 0.39142 1.0000 C1 C 4 0.80773 0.78795 0.66208 1.0000 C2 C 4 0.55030 0.21669 0.35926 1.0000 C3 C 4 0.75879 0.55416 0.62119 1.0000 C4 C 4 0.32916 0.83781 0.37998 1.0000 N1 N 4 0.72150 0.78744 0.55327 1.0000 N2 N 4 0.69140 0.63649 0.52701 1.0000 N3 N 4 0.83367 0.64457 0.70941 1.0000 N4 N 4 0.63697 0.35062 0.36825 1.0000 N5 N 4 0.66379 0.09656 0.36509 1.0000 N6 N 4 0.32047 0.68506 0.38159 1.0000 Zn1 Zn 4 0.55772 0.56831 0.37285 1.0000 #End of data_ZnTri2_29_Pca21_uFEtAjWb data_ZnTri2_180_P6222_6aMxXxfb _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_180_P6222_6aMxXxfb _chemical_name_systematic ; ZnTri2_180_P6222_6aMxXxfb ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 -1.000 -1 .000 0.000 0.000 0.000 -1.000 hP 10; SPGR P6222 ; _cell_length_a 7.6207 _cell_length_b 7.6207 _cell_length_c 11.1104 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 558.7918 _cell_formula_units_Z 3 _symmetry_space_group_name_H-M 'P 62 2 2' _symmetry_Int_Tables_number 180 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -y,x-y,2/3+z 4 -x+y,-x,1/3+z 5 x-y,x,1/3+z 6 y,-x+y,2/3+z 7 x-y,-y,-z 8 -x,-x+y,1/3-z 9 y,x,2/3-z 10 -y,-x,2/3-z 11 x,x-y,1/3-z 12 -x+y,y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 12 0.30469 0.48360 0.68330 1.0000 C1 C 12 0.25207 0.43661 0.59159 1.0000 N1 N 12 0.14345 0.24143 0.55977 1.0000 N2 N 12 0.28215 0.56431 0.50000 1.0000 Zn1 Zn 6 0.00000 0.00000 0.66666 0.5000 #End of data_ZnTri2_180_P6222_6aMxXxfb data_ZnTri2_34_Pnn2_Fe80ZjQV _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_34_Pnn2_Fe80ZjQV _chemical_name_systematic ; ZnTri2_34_Pnn2_Fe80ZjQV ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 0.000 1.000 0.000 -1.000 0. 000 0.000 0.000 0.000 1.000 oP 3; SPGR Pnn2 ; _cell_length_a 6.4478 _cell_length_b 7.3069 _cell_length_c 7.6998 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 362.764 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P n n 2' _symmetry_Int_Tables_number 34 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 4 0.69499 0.93314 0.74621 1.0000 H2 H 4 0.72323 0.39772 0.54924 1.0000 C1 C 4 0.72948 0.81399 0.66648 1.0000 C2 C 4 0.74210 0.54454 0.56284 1.0000 N1 N 4 0.82832 0.82172 0.51372 1.0000 N2 N 4 0.83458 0.64798 0.44578 1.0000 N3 N 4 0.67238 0.64013 0.70312 1.0000 Zn1 Zn 2 0.00000 0.00000 0.38244 1.0000 #End of data_ZnTri2_34_Pnn2_Fe80ZjQV data_ZnTri2_82_I-4_TYtKJgkp _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_82_I-4_TYtKJgkp _chemical_name_systematic ; ZnTri2_82_I-4_TYtKJgkp ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 0.000 1.000 1.000 1.000 0.0 00 1.000 1.000 1.000 0.000 tI 4; SPGR I-4 ; _cell_length_a 8.0932 _cell_length_b 8.0932 _cell_length_c 12.4772 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 817.2551 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'I -4' _symmetry_Int_Tables_number 82 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 y,-x,-z 4 -y,x,-z 5 1/2+x,1/2+y,1/2+z 6 1/2-x,1/2-y,1/2+z 7 1/2+y,1/2-x,1/2-z 8 1/2-y,1/2+x,1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 8 0.21882 0.06593 0.27231 1.0000 H2 H 8 0.15664 0.34522 0.55385 1.0000 C1 C 8 0.23443 0.15988 0.33429 1.0000 C2 C 8 0.20105 0.29968 0.47712 1.0000 N1 N 8 0.35167 0.27434 0.33270 1.0000 N2 N 8 0.32934 0.36433 0.42491 1.0000 N3 N 8 0.13692 0.16992 0.42345 1.0000 Zn1 Zn 2 0.50000 0.50000 0.50000 1.0000 Zn2 Zn 2 0.00000 0.00000 0.50000 1.0000 #End of data_ZnTri2_82_I-4_TYtKJgkp data_ZnTri2_130_P4_ncc_zqqvcsWV _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_130_P4_ncc_zqqvcsWV _chemical_name_systematic ; ZnTri2_130_P4_ncc_zqqvcsWV ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 0.000 -1.000 0.000 0.000 0. 000 1.000 -1.000 0.000 0.000 tI 5; SPGR I4/mcm ; _cell_length_a 12.5602 _cell_length_b 12.5602 _cell_length_c 7.2906 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1150.155 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'I 4/m c m' _symmetry_Int_Tables_number 140 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x,-y,1/2-z 4 -x,y,1/2-z 5 -y,-x,1/2-z 6 y,x,1/2-z 7 y,-x,z 8 -y,x,z 9 -x,-y,-z 10 x,y,-z 11 -x,y,1/2+z 12 x,-y,1/2+z 13 y,x,1/2+z 14 -y,-x,1/2+z 15 -y,x,-z 16 y,-x,-z 17 1/2+x,1/2+y,1/2+z 18 1/2-x,1/2-y,1/2+z 19 1/2+x,1/2-y,-z 20 1/2-x,1/2+y,-z 21 1/2-y,1/2-x,-z 22 1/2+y,1/2+x,-z 23 1/2+y,1/2-x,1/2+z 24 1/2-y,1/2+x,1/2+z 25 1/2-x,1/2-y,1/2-z 26 1/2+x,1/2+y,1/2-z 27 1/2-x,1/2+y,z 28 1/2+x,1/2-y,z 29 1/2+y,1/2+x,z 30 1/2-y,1/2-x,z 31 1/2-y,1/2+x,1/2-z 32 1/2+y,1/2-x,1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 16 0.68230 0.18230 0.71274 1.0000 C1 C 16 0.66462 0.16462 0.85574 1.0000 N1 N 16 0.59211 0.09211 0.90597 1.0000 N2 N 8 0.71195 0.21195 0.00000 1.0000 Zn1 Zn 4 0.50000 0.00000 0.75000 1.0000 #End of data_ZnTri2_130_P4_ncc_zqqvcsWV data_ZnTri2_120_I-4c2_MEWXRRbO _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_120_I-4c2_MEWXRRbO _chemical_name_systematic ; ZnTri2_120_I-4c2_MEWXRRbO ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX -1.000 0.000 -1.000 0.000 - 1.000 -1.000 -1.000 -1.000 0.000 tI 5; SPGR I4/mcm ; _cell_length_a 12.5194 _cell_length_b 12.5194 _cell_length_c 7.3589 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1153.4 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'I 4/m c m' _symmetry_Int_Tables_number 140 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x,-y,1/2-z 4 -x,y,1/2-z 5 -y,-x,1/2-z 6 y,x,1/2-z 7 y,-x,z 8 -y,x,z 9 -x,-y,-z 10 x,y,-z 11 -x,y,1/2+z 12 x,-y,1/2+z 13 y,x,1/2+z 14 -y,-x,1/2+z 15 -y,x,-z 16 y,-x,-z 17 1/2+x,1/2+y,1/2+z 18 1/2-x,1/2-y,1/2+z 19 1/2+x,1/2-y,-z 20 1/2-x,1/2+y,-z 21 1/2-y,1/2-x,-z 22 1/2+y,1/2+x,-z 23 1/2+y,1/2-x,1/2+z 24 1/2-y,1/2+x,1/2+z 25 1/2-x,1/2-y,1/2-z 26 1/2+x,1/2+y,1/2-z 27 1/2-x,1/2+y,z 28 1/2+x,1/2-y,z 29 1/2+y,1/2+x,z 30 1/2-y,1/2-x,z 31 1/2-y,1/2+x,1/2-z 32 1/2+y,1/2-x,1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 16 0.18215 0.68215 0.28454 1.0000 C1 C 16 0.16453 0.66453 0.14275 1.0000 N1 N 16 0.09177 0.59177 0.09314 1.0000 N2 N 8 0.21207 0.71207 0.00000 1.0000 Zn1 Zn 4 0.00000 0.50000 0.25000 1.0000 #End of data_ZnTri2_120_I-4c2_MEWXRRbO data_ZnTri2_146_H3_xkkHY7je _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_146_H3_xkkHY7je _chemical_name_systematic ; ZnTri2_146_H3_xkkHY7je ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 -1.000 0.000 0.000 1. 000 -1.000 1.000 1.000 1.000 hR 6; SPGR R3 ; _cell_length_a 13.1368 _cell_length_b 13.1368 _cell_length_c 10.1599 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 1518.446 _cell_formula_units_Z 9 _symmetry_space_group_name_H-M 'R 3' _symmetry_Int_Tables_number 146 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 2/3+x,1/3+y,1/3+z 5 1/3+x,2/3+y,2/3+z 6 2/3-y,1/3+x-y,1/3+z 7 1/3-y,2/3+x-y,2/3+z 8 2/3-x+y,1/3-x,1/3+z 9 1/3-x+y,2/3-x,2/3+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 9 0.99708 0.12680 0.18264 1.0000 H2 H 9 0.98431 0.27135 0.00634 1.0000 H3 H 9 0.87212 0.16871 0.54471 1.0000 H4 H 9 0.59260 0.19834 0.99998 1.0000 C1 C 9 0.94058 0.12285 0.26295 1.0000 C2 C 9 0.94791 0.20614 0.92857 1.0000 C3 C 9 0.87816 0.14337 0.44451 1.0000 C4 C 9 0.55928 0.15019 0.09140 1.0000 N1 N 9 0.82384 0.07357 0.24878 1.0000 N2 N 9 0.78316 0.08700 0.36795 1.0000 N3 N 9 0.97894 0.16753 0.38358 1.0000 N4 N 9 0.83445 0.12191 0.92836 1.0000 N5 N 9 0.00757 0.20071 0.82388 1.0000 N6 N 9 0.60905 0.09478 0.14947 1.0000 Zn1 Zn 9 0.73107 0.05736 0.08571 1.0000 #End of data_ZnTri2_146_H3_xkkHY7je data_ZnTri2_152_P3121_DZbx1oFY _audit_creation_date 2019-05-30 _audit_creation_method ToposPro _chemical_formula_structural ZnTri2_152_P3121_DZbx1oFY _chemical_name_systematic ; ZnTri2_152_P3121_DZbx1oFY ; _chemical_formula_sum 'C4 H4 N6 Zn1' _citation_special_details ; Wavelength = 1.54180.; Estimated standard deviations in the unit-cell dimensions: esd(a)=0.0000 esd(b)=0.0000 esd(c)=0.0000 esd(alfa)=0.00 0 esd(beta)=0.000 esd(gamma)=0.000.; TRMX 1.000 0.000 0.000 0.000 1.0 00 0.000 0.000 0.000 1.000 hP 7; SPGR P3121 ; _cell_length_a 9.7588 _cell_length_b 9.7588 _cell_length_c 9.7385 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 803.1848 _cell_formula_units_Z 3 _symmetry_space_group_name_H-M 'P 31 2 1' _symmetry_Int_Tables_number 152 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,1/3+z 3 -x+y,-x,2/3+z 4 x-y,-y,2/3-z 5 -x,-x+y,1/3-z 6 y,x,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H1 H 6 0.27438 0.46378 0.22437 1.0000 H2 H 6 0.13756 0.43173 0.63683 1.0000 C1 C 6 0.20822 0.45676 0.31658 1.0000 C2 C 6 0.13847 0.44135 0.52563 1.0000 N1 N 6 0.07864 0.46991 0.32059 1.0000 N2 N 6 0.03266 0.46004 0.45560 1.0000 N3 N 6 0.25055 0.43826 0.44390 1.0000 Zn1 Zn 6 0.00000 0.54633 0.16666 0.5000 #End of data_ZnTri2_152_P3121_DZbx1oFY