# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_DLala_01 New: Pna21 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_Int_Tables_number 33 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 _cell_length_a 11.7819 _cell_length_b 6.0925 _cell_length_c 5.8807 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 422.124 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.41442 -0.49034 -0.11142 O2 O -0.31253 -0.21346 -0.27502 N1 N -0.36193 -0.39848 0.2945 H5 H -0.44471 -0.44703 0.26395 H6 H -0.31464 -0.53582 0.25259 H7 H -0.34724 -0.35959 0.46328 C1 C -0.35542 -0.31757 -0.11507 C2 C -0.33388 -0.21687 0.12693 H1 H -0.24344 -0.18177 0.14858 C3 C -0.40572 -0.01456 0.17443 H2 H -0.38996 0.05556 0.34308 H3 H -0.38445 0.10859 0.04638 H4 H -0.49635 -0.05185 0.15823 #END data_DLala_02 New: Pna21 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_Int_Tables_number 33 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 _cell_length_a 10.0437 _cell_length_b 7.5952 _cell_length_c 5.8381 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 445.353 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.40323 0.02371 1.11662 O2 O -0.26125 -0.17494 1.27895 N1 N -0.33264 -0.02325 0.70739 H5 H -0.31617 0.10814 0.7449 H6 H -0.43272 -0.04025 0.74333 H7 H -0.31152 -0.04741 0.53674 C1 C -0.3119 -0.09024 1.11916 C2 C -0.25419 -0.13479 0.87561 H1 H -0.27768 -0.27178 0.83319 C3 C -0.10572 -0.09975 0.85371 H2 H -0.06552 -0.13803 0.68654 H3 H -0.05598 -0.17653 0.98658 H4 H -0.08274 0.03939 0.88419 #END data_DLala_03 New: P21/c _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 5.4640 _cell_length_b 8.5672 _cell_length_c 9.9318 _cell_angle_alpha 90 _cell_angle_beta 96.017 _cell_angle_gamma 90 _cell_volume 462.358 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.32097 0.50944 0.12297 O2 O 0.24273 0.29226 0.24451 N1 N 0.78395 0.49275 0.15854 H5 H 0.72425 0.60221 0.18474 H6 H 0.71549 0.48194 0.0578 H7 H 0.97418 0.4867 0.16937 C1 C 0.37417 0.39306 0.19811 C2 C 0.6579 0.37167 0.239 H1 H 0.71607 0.25802 0.20323 C3 C 0.73242 0.39081 0.38992 H2 H 0.92905 0.37049 0.41824 H3 H 0.62763 0.3056 0.44212 H4 H 0.68468 0.50722 0.42479 #END data_DLala_04 New: Pbcn _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 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 1/2+x,1/2-y,-z 4 -x,y,1/2-z 5 -x,-y,-z 6 1/2+x,1/2+y,1/2-z 7 1/2-x,1/2+y,z 8 x,-y,1/2+z _cell_length_a 10.1151 _cell_length_b 8.9567 _cell_length_c 9.7958 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 887.479 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.3821 -0.0999 0.1407 O2 O -0.20736 -0.25619 0.17615 N1 N -0.37279 0.03168 0.36749 H5 H -0.35128 0.1058 0.28953 H6 H -0.46615 -0.00703 0.34263 H7 H -0.37251 0.08666 0.46042 C1 C -0.28944 -0.15901 0.20778 C2 C -0.27671 -0.09814 0.35793 H1 H -0.31285 -0.18233 0.42998 C3 C -0.13755 -0.04817 0.39458 H2 H -0.12819 -0.01298 0.50126 H3 H -0.07212 -0.14297 0.37651 H4 H -0.10456 0.04322 0.32841 #END data_DLala_05 New: Pna21 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_Int_Tables_number 33 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 _cell_length_a 5.7253 _cell_length_b 12.6680 _cell_length_c 5.9702 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 433.007 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.4087 -0.67282 1.19215 O2 O -0.25237 -0.56017 0.9342 N1 N -0.82412 -0.61411 1.13635 H5 H -0.76082 -0.68588 1.19272 H6 H -0.79308 -0.56302 1.26832 H7 H -1.00131 -0.61146 1.10242 C1 C -0.41233 -0.60713 1.03269 C2 C -0.66559 -0.58496 0.94269 H1 H -0.68944 -0.50064 0.91098 C3 C -0.72525 -0.65075 0.73727 H2 H -0.90293 -0.63628 0.67629 H3 H -0.60255 -0.62977 0.60441 H4 H -0.70471 -0.7351 0.77242 #END data_DLala_06 New: C2/c _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 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 5 -x,-y,-z 6 x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.1165 _cell_length_b 9.1609 _cell_length_c 10.8196 _cell_angle_alpha 90 _cell_angle_beta 91.938 _cell_angle_gamma 90 _cell_volume 1002.15 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.37867 -0.07706 -0.15971 O2 O 0.2943 0.1529 -0.14302 N1 N 0.34916 -0.09937 -0.39118 H5 H 0.30992 -0.18641 -0.34368 H6 H 0.44864 -0.10237 -0.3656 H7 H 0.33681 -0.11241 -0.48589 C1 C 0.32493 0.03941 -0.19798 C2 C 0.29059 0.04016 -0.34073 H1 H 0.34294 0.12987 -0.38464 C3 C 0.14282 0.0477 -0.37082 H2 H 0.1195 0.05279 -0.47035 H3 H 0.1056 0.14641 -0.32745 H4 H 0.09102 -0.04572 -0.33167 #END data_DLala_07 New: C2/c _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 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 5 -x,-y,-z 6 x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.7069 _cell_length_b 6.4910 _cell_length_c 10.6756 _cell_angle_alpha 90 _cell_angle_beta 126.829 _cell_angle_gamma 90 _cell_volume 871.198 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.09835 -0.5017 0.31633 O2 O -0.19371 -0.2122 0.18615 N1 N -0.12445 -0.48833 0.52704 H5 H -0.05042 -0.52353 0.55575 H6 H -0.17136 -0.61089 0.45748 H7 H -0.12518 -0.48055 0.62322 C1 C -0.15115 -0.34105 0.29353 C2 C -0.16266 -0.29506 0.42728 H1 H -0.24672 -0.27737 0.37746 C3 C -0.09824 -0.10902 0.52598 H2 H -0.10782 -0.07499 0.61743 H3 H -0.12599 0.02341 0.44756 H4 H -0.0135 -0.13025 0.58046 #END data_DLala_08 New: P21/c _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 7.0995 _cell_length_b 7.8929 _cell_length_c 10.3424 _cell_angle_alpha 90 _cell_angle_beta 132.303 _cell_angle_gamma 90 _cell_volume 428.628 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.45405 0.31277 -0.40095 O2 O -0.20527 0.07927 -0.25697 N1 N -0.25867 0.40459 -0.51693 H5 H -0.1094 0.48137 -0.41902 H6 H -0.4067 0.42531 -0.52117 H7 H -0.29738 0.43182 -0.63072 C1 C -0.29432 0.19977 -0.35984 C2 C -0.20244 0.22038 -0.4619 H1 H -0.33093 0.14704 -0.58327 C3 C 0.07354 0.17316 -0.35844 H2 H 0.12585 0.17982 -0.43662 H3 H 0.101 0.04375 -0.31137 H4 H 0.2024 0.25453 -0.24327 #END data_DLala_09 New: P21/c _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 5.3977 _cell_length_b 9.9543 _cell_length_c 9.8906 _cell_angle_alpha 90 _cell_angle_beta 119.466 _cell_angle_gamma 90 _cell_volume 462.684 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.31911 0.38459 -0.04248 O2 O -0.43858 0.2754 -0.26937 N1 N -0.78769 0.35226 -0.04858 H5 H -0.63536 0.31288 0.05666 H6 H -0.71833 0.4496 -0.04631 H7 H -0.98536 0.34994 -0.05557 C1 C -0.47535 0.31599 -0.16177 C2 C -0.77239 0.27879 -0.17879 H1 H -0.94107 0.32219 -0.28675 C3 C -0.81649 0.12867 -0.17177 H2 H -1.02799 0.10365 -0.18939 H3 H -0.79045 0.08163 -0.26372 H4 H -0.65532 0.08608 -0.0608 #END data_DLala_10 New: P21/c _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 9.7473 _cell_length_b 5.9629 _cell_length_c 8.0334 _cell_angle_alpha 90 _cell_angle_beta 97.954 _cell_angle_gamma 90 _cell_volume 462.427 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.45801 0.23441 -0.11088 O2 O -0.25508 0.4132 -0.13604 N1 N -0.36228 -0.1586 -0.11594 H5 H -0.41723 -0.12533 -0.23301 H6 H -0.4347 -0.13568 -0.03463 H7 H -0.32546 -0.32149 -0.11449 C1 C -0.32907 0.25004 -0.11209 C2 C -0.2509 0.01966 -0.07825 H1 H -0.21234 0.00321 0.05595 C3 C -0.13565 -0.01722 -0.18471 H2 H -0.07775 -0.17252 -0.1532 H3 H -0.06517 0.12515 -0.1631 H4 H -0.17609 -0.0187 -0.31897 #END data_DLala_11 New: P21/c _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 5.3801 _cell_length_b 11.0965 _cell_length_c 9.4975 _cell_angle_alpha 90 _cell_angle_beta 122.808 _cell_angle_gamma 90 _cell_volume 476.561 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.3043 0.11472 -0.02094 O2 O -0.43997 0.2473 -0.23471 N1 N -0.78511 0.12996 -0.03169 H5 H -0.69307 0.04457 -0.00507 H6 H -0.62837 0.18142 0.06829 H7 H -0.98147 0.13303 -0.03607 C1 C -0.48014 0.18 -0.14432 C2 C -0.80708 0.17443 -0.1894 H1 H -0.89876 0.26553 -0.21159 C3 C -1.00482 0.09159 -0.33617 H2 H -1.23195 0.08785 -0.36592 H3 H -1.01052 0.12613 -0.44558 H4 H -0.9143 3e-005 -0.31181 #END data_DLala_12 New: C2/c _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 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 5 -x,-y,-z 6 x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.0331 _cell_length_b 5.9688 _cell_length_c 8.0260 _cell_angle_alpha 90 _cell_angle_beta 105.320 _cell_angle_gamma 90 _cell_volume 925.595 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.229 -0.98368 -0.13162 O2 O 0.1277 -1.16323 -0.25698 N1 N 0.18103 -0.59142 -0.1845 H5 H 0.20842 -0.62337 -0.27468 H6 H 0.21726 -0.61562 -0.06734 H7 H 0.16265 -0.42862 -0.20029 C1 C 0.1646 -0.99972 -0.19713 C2 C 0.12541 -0.7697 -0.20297 H1 H 0.10587 -0.75335 -0.08825 C3 C 0.06805 -0.73331 -0.36738 H2 H 0.03897 -0.57838 -0.36509 H3 H 0.03293 -0.87582 -0.38106 H4 H 0.08849 -0.73171 -0.48128 #END data_DLala_13 New: C2/c _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 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 5 -x,-y,-z 6 x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.4263 _cell_length_b 5.9753 _cell_length_c 8.8879 _cell_angle_alpha 90 _cell_angle_beta 101.692 _cell_angle_gamma 90 _cell_volume 958.277 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.23108 0.04747 0.62141 O2 O 0.12014 -0.1358 0.57252 N1 N 0.18004 0.43944 0.60076 H5 H 0.21507 0.40804 0.52572 H6 H 0.21352 0.41379 0.70779 H7 H 0.16075 0.60253 0.59027 C1 C 0.16142 0.03054 0.5916 C2 C 0.11987 0.26189 0.57505 H1 H 0.08977 0.28194 0.66855 C3 C 0.06849 0.29302 0.41949 H2 H 0.03757 0.4507 0.41065 H3 H 0.02927 0.15402 0.40413 H4 H 0.09921 0.28516 0.32613 #END data_DLala_14 New: P21/c _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 5.3667 _cell_length_b 7.9690 _cell_length_c 11.3624 _cell_angle_alpha 90 _cell_angle_beta 95.467 _cell_angle_gamma 90 _cell_volume 483.728 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.20034 -0.47327 0.38844 O2 O 0.228 -0.26245 0.25418 N1 N -0.27764 -0.47355 0.37084 H5 H -0.20486 -0.50194 0.45615 H6 H -0.21365 -0.56987 0.32053 H7 H -0.47137 -0.47421 0.36215 C1 C 0.12231 -0.35172 0.32402 C2 C -0.16104 -0.31022 0.33352 H1 H -0.2529 -0.28119 0.24578 C3 C -0.20248 -0.17174 0.42164 H2 H -0.40109 -0.14613 0.42875 H3 H -0.11581 -0.05729 0.39175 H4 H -0.11166 -0.20292 0.50938 #END data_DLala_15 New: P-1 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 5.0490 _cell_length_b 5.3581 _cell_length_c 9.2453 _cell_angle_alpha 82.210 _cell_angle_beta 77.280 _cell_angle_gamma 69.093 _cell_volume 227.466 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.92667 -0.21619 0.3751 O2 O 0.48362 -0.10298 0.31248 N1 N 0.91286 0.26123 0.3763 H5 H 1.1116 0.12165 0.33804 H6 H 0.86351 0.19765 0.48653 H7 H 0.91965 0.45297 0.37171 C1 C 0.70038 -0.06188 0.33127 C2 C 0.69639 0.23407 0.29387 H1 H 0.48622 0.3732 0.34193 C3 C 0.77621 0.30074 0.12841 H2 H 0.77398 0.5072 0.10322 H3 H 0.61816 0.2736 0.07378 H4 H 0.98943 0.16387 0.08173 #END data_DLala_16 New: P21/c _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 10.3852 _cell_length_b 4.7371 _cell_length_c 9.7274 _cell_angle_alpha 90 _cell_angle_beta 95.682 _cell_angle_gamma 90 _cell_volume 476.195 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.09898 -0.78959 0.30544 O2 O -0.21056 -0.53266 0.45297 N1 N -0.14821 -0.46742 0.09888 H5 H -0.15441 -0.67874 0.07203 H6 H -0.05281 -0.44331 0.13915 H7 H -0.16704 -0.33711 0.01386 C1 C -0.17502 -0.59992 0.3392 C2 C -0.23404 -0.41616 0.21415 H1 H -0.22353 -0.19213 0.24034 C3 C -0.37397 -0.48916 0.16656 H2 H -0.41449 -0.35861 0.07986 H3 H -0.43075 -0.45434 0.25373 H4 H -0.38358 -0.71206 0.13715 #END data_DLala_17 New: Pbcn _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 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 1/2+x,1/2-y,-z 4 -x,y,1/2-z 5 -x,-y,-z 6 1/2+x,1/2+y,1/2-z 7 1/2-x,1/2+y,z 8 x,-y,1/2+z _cell_length_a 10.2805 _cell_length_b 9.1219 _cell_length_c 9.4656 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 887.662 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.12016 0.03136 0.37479 O2 O -0.23361 -0.12295 0.23027 N1 N -0.14094 -0.12471 0.59524 H5 H -0.0463 -0.08697 0.58708 H6 H -0.19571 -0.0296 0.59935 H7 H -0.15396 -0.18527 0.68662 C1 C -0.17657 -0.08608 0.34038 C2 C -0.17605 -0.20535 0.46002 H1 H -0.27503 -0.24641 0.47571 C3 C -0.08146 -0.3304 0.43287 H2 H -0.08288 -0.41353 0.51639 H3 H -0.10958 -0.3824 0.33353 H4 H 0.0181 -0.28931 0.42075 #END data_DLala_18 New: Pbca _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 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 _cell_length_a 7.7307 _cell_length_b 5.9665 _cell_length_c 21.1856 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 977.19 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.37091 -0.63682 -0.04389 O2 O 0.54066 -0.81717 -0.11597 N1 N 0.47439 -0.24653 -0.07147 H5 H 0.34738 -0.27197 -0.05778 H6 H 0.54483 -0.28431 -0.03131 H7 H 0.50131 -0.08268 -0.08415 C1 C 0.47184 -0.6523 -0.09052 C2 C 0.51493 -0.42016 -0.1217 H1 H 0.65386 -0.408 -0.13088 C3 C 0.41007 -0.37468 -0.1811 H2 H 0.44019 -0.21207 -0.20247 H3 H 0.44047 -0.50607 -0.21524 H4 H 0.27107 -0.38256 -0.17122 #END data_DLala_19 New: P21/c _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 4.9607 _cell_length_b 18.1424 _cell_length_c 5.7299 _cell_angle_alpha 90 _cell_angle_beta 119.927 _cell_angle_gamma 90 _cell_volume 446.925 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -1.15402 -0.1982 -1.13561 O2 O -1.5112 -0.15562 -1.02755 N1 N -0.70291 -0.1953 -0.65257 H5 H -0.64577 -0.18582 -0.80077 H6 H -0.7831 -0.24909 -0.68646 H7 H -0.51333 -0.19192 -0.45987 C1 C -1.24596 -0.16855 -0.98845 C2 C -0.97156 -0.14457 -0.70583 H1 H -1.03012 -0.15678 -0.54941 C3 C -0.87611 -0.06444 -0.69539 H2 H -0.68062 -0.04872 -0.4988 H3 H -1.0755 -0.02996 -0.73617 H4 H -0.81522 -0.05311 -0.85127 #END data_DLala_20 New: P-1 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.5626 _cell_length_b 4.8885 _cell_length_c 10.0405 _cell_angle_alpha 100.347 _cell_angle_beta 93.558 _cell_angle_gamma 98.777 _cell_volume 216.801 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.16688 0.75125 -0.08313 O2 O -0.247 0.60169 -0.23355 N1 N 0.33058 1.20425 -0.16404 H5 H 0.47205 1.08347 -0.12675 H6 H 0.22919 1.28459 -0.07962 H7 H 0.43588 1.37281 -0.20213 C1 C -0.00951 0.75659 -0.18434 C2 C 0.09927 0.99831 -0.26289 H1 H -0.08291 1.11141 -0.28286 C3 C 0.23443 0.89146 -0.39308 H2 H 0.30994 1.05984 -0.44802 H3 H 0.06304 0.73709 -0.45874 H4 H 0.42172 0.78489 -0.37185 #END data_DLala_21 New: P21/c _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 x,1/2-y,1/2+z _cell_length_a 4.8841 _cell_length_b 20.2940 _cell_length_c 4.5970 _cell_angle_alpha 90 _cell_angle_beta 99.448 _cell_angle_gamma 90 _cell_volume 449.464 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.70614 0.02803 0.31368 O2 O 0.7858 0.10253 0.69007 N1 N 0.20965 0.0607 0.13821 H5 H 0.34832 0.04251 0.01033 H6 H 0.16966 0.02061 0.26395 H7 H 0.02184 0.07672 0.02209 C1 C 0.65272 0.07687 0.46543 C2 C 0.37087 0.11163 0.33844 H1 H 0.25197 0.12154 0.51557 C3 C 0.41118 0.17391 0.16613 H2 H 0.21453 0.19799 0.07667 H3 H 0.53565 0.20816 0.31657 H4 H 0.52503 0.16331 -0.01494 #END data_DLala_22 New: P-1 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.6570 _cell_length_b 4.7504 _cell_length_c 10.5466 _cell_angle_alpha 79.423 _cell_angle_beta 77.866 _cell_angle_gamma 83.540 _cell_volume 223.566 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.16305 0.20292 0.06527 O2 O -0.30035 0.14749 0.18693 N1 N 0.35941 -0.31213 0.12608 H5 H 0.49994 -0.15267 0.11738 H6 H 0.32043 -0.29614 0.03186 H7 H 0.45318 -0.51619 0.15404 C1 C -0.03629 0.07465 0.1485 C2 C 0.07317 -0.23039 0.21539 H1 H -0.08037 -0.38773 0.21432 C3 C 0.12297 -0.23483 0.35375 H2 H 0.19755 -0.44849 0.40023 H3 H -0.08653 -0.16686 0.41294 H4 H 0.28322 -0.0826 0.35367 #END data_DLala_23 New: P-1 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.6635 _cell_length_b 4.7490 _cell_length_c 9.9805 _cell_angle_alpha 78.770 _cell_angle_beta 85.040 _cell_angle_gamma 83.512 _cell_volume 214.945 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O -0.81843 0.19979 -0.43061 O2 O -1.24822 0.13721 -0.30595 N1 N -0.60599 -0.31942 -0.36749 H5 H -0.46724 -0.16038 -0.37644 H6 H -0.672 -0.29814 -0.46565 H7 H -0.50523 -0.52543 -0.33846 C1 C -0.99458 0.06693 -0.34476 C2 C -0.86604 -0.24115 -0.27463 H1 H -1.01968 -0.3986 -0.27544 C3 C -0.77617 -0.25177 -0.13066 H2 H -0.68629 -0.46732 -0.08253 H3 H -0.96856 -0.18857 -0.06871 H4 H -0.61767 -0.09801 -0.13088 #END