From ce38d7354663147d54daa079c3dc3459af77fe4b Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Sun, 27 Oct 2024 10:44:25 -0400 Subject: [PATCH] Remove not needed .cif content in CCSD ex --- tests/data/cif/sources/CCSD/2294753.cif | 60228 ---------------------- 1 file changed, 60228 deletions(-) diff --git a/tests/data/cif/sources/CCSD/2294753.cif b/tests/data/cif/sources/CCSD/2294753.cif index a5968b8..4ab326c 100644 --- a/tests/data/cif/sources/CCSD/2294753.cif +++ b/tests/data/cif/sources/CCSD/2294753.cif @@ -282,60231 +282,3 @@ Co2 0.012(2) 0.011(2) 0.012(3) 0.000 0.000 0.0020(19) Co3 0.015(3) 0.010(2) 0.008(3) 0.000 0.000 0.0011(19) In11 0.021(4) 0.013(3) 0.019(4) 0.000 0.000 -0.002(2) Co4 0.021(4) 0.013(3) 0.019(4) 0.000 0.000 -0.002(2) - -_geom_special_details -; - All esds (except the esd in the dihedral angle between two l.s. planes) - are estimated using the full covariance matrix. The cell esds are taken - into account individually in the estimation of esds in distances, angles - and torsion angles; correlations between esds in cell parameters are only - used when they are defined by crystal symmetry. An approximate (isotropic) - treatment of cell esds is used for estimating esds involving l.s. planes. -; - -loop_ -_geom_bond_atom_site_label_1 -_geom_bond_atom_site_label_2 -_geom_bond_distance -_geom_bond_site_symmetry_2 -_geom_bond_publ_flag -Er1 In11 2.9875(14) . ? -Er1 In11 2.9875(14) 1_556 ? -Er1 In6 3.216(3) 6_656 ? -Er1 In6 3.216(3) 6_655 ? -Er1 In4 3.249(3) 1_556 ? -Er1 In4 3.249(3) . ? -Er1 In1 3.345(3) . ? -Er1 In1 3.345(3) 1_556 ? -Er1 Er10 3.372(3) 2_456 ? -Er1 Er10 3.426(2) 6_655 ? -Er1 Er1 3.5306(6) 1_556 ? -Er2 Co1 2.843(4) 1_556 ? -Er2 Co1 2.843(4) . ? -Er2 In10 3.103(3) 2_455 ? -Er2 In10 3.103(3) 2_456 ? -Er2 In3 3.234(3) . ? -Er2 In3 3.234(3) 1_556 ? -Er2 In5 3.341(3) . ? -Er2 In5 3.341(3) 1_556 ? -Er2 Er2 3.5306(6) 1_554 ? -Er2 Er2 3.5306(6) 1_556 ? -Er2 In2 3.603(3) . ? -Er2 In2 3.603(3) 1_556 ? -Er3 Co1 2.724(4) . ? -Er3 Co1 2.724(4) 1_556 ? -Er3 In1 3.122(3) . ? -Er3 In1 3.122(3) 1_556 ? -Er3 In3 3.141(3) . ? -Er3 In3 3.141(3) 1_556 ? -Er3 In4 3.330(3) 1_556 ? -Er3 In4 3.330(3) . ? -Er3 Er5 3.483(2) . ? -Er3 Er3 3.5306(6) 1_554 ? -Er3 Er3 3.5306(6) 1_556 ? -Er4 Co2 2.751(4) 1_556 ? -Er4 Co2 2.751(4) . ? -Er4 In5 3.192(2) 1_556 ? -Er4 In5 3.192(2) . ? -Er4 In9 3.197(3) 6_666 ? -Er4 In9 3.197(3) 6_665 ? -Er4 In2 3.260(3) . ? -Er4 In2 3.260(3) 1_556 ? -Er4 Er4 3.5306(6) 1_554 ? -Er4 Er4 3.5306(6) 1_556 ? -Er4 Er12 3.5532(17) . ? -Er4 Er7 3.581(2) . ? -Er5 Co3 2.741(4) . ? -Er5 Co3 2.741(4) 1_556 ? -Er5 In7 3.132(3) . ? -Er5 In7 3.132(3) 1_556 ? -Er5 In4 3.138(2) . ? -Er5 In4 3.138(2) 1_556 ? -Er5 In3 3.364(3) 1_556 ? -Er5 In3 3.364(3) . ? -Er5 Er8 3.478(2) . ? -Er5 Er5 3.5306(6) 1_556 ? -Er5 Er5 3.5306(6) 1_554 ? -Er6 Co2 2.826(4) 6_655 ? -Er6 Co2 2.826(4) 6_656 ? -Er6 Co3 2.847(4) 1_556 ? -Er6 Co3 2.847(4) . ? -Er6 In9 3.183(3) . ? -Er6 In9 3.183(3) 1_556 ? -Er6 In4 3.255(3) . ? -Er6 In4 3.255(3) 1_556 ? -Er6 In6 3.264(3) 6_655 ? -Er6 In6 3.264(3) 6_656 ? -Er6 Er6 3.5306(6) 1_554 ? -Er6 Er6 3.5306(6) 1_556 ? -Er7 Co2 2.727(4) 1_556 ? -Er7 Co2 2.727(4) . ? -Er7 In6 3.130(2) . ? -Er7 In6 3.130(2) 1_556 ? -Er7 In5 3.174(3) 1_556 ? -Er7 In5 3.175(3) . ? -Er7 In8 3.267(3) 1_556 ? -Er7 In8 3.267(3) . ? -Er7 Er8 3.494(2) . ? -Er7 Er10 3.521(3) . ? -Er7 Er7 3.5306(6) 1_554 ? -Er7 Er7 3.5306(6) 1_556 ? -Er8 In8 3.240(3) . ? -Er8 In8 3.240(3) 1_556 ? -Er8 In3 3.265(3) 1_556 ? -Er8 In3 3.265(3) . ? -Er8 In7 3.286(3) . ? -Er8 In7 3.286(3) 1_556 ? -Er8 In5 3.305(3) . ? -Er8 In5 3.305(3) 1_556 ? -Er8 Er8 3.5306(6) 1_556 ? -Er8 Er8 3.5306(6) 1_554 ? -Er9 Co3 2.765(4) 1_556 ? -Er9 Co3 2.765(4) . ? -Er9 In10 3.181(3) . ? -Er9 In10 3.181(3) 1_556 ? -Er9 In9 3.196(3) 1_556 ? -Er9 In9 3.196(3) . ? -Er9 In7 3.301(3) 1_556 ? -Er9 In7 3.301(3) . ? -Er9 In2 3.376(3) 2_556 ? -Er9 In2 3.376(3) 2 ? -Er9 Er9 3.5306(6) 1_556 ? -Er9 Er9 3.5306(6) 1_554 ? -Er10 In11 2.9769(15) 2_556 ? -Er10 In11 2.9769(15) 2 ? -Er10 In1 3.228(3) 2 ? -Er10 In1 3.228(3) 2_556 ? -Er10 In8 3.271(3) 1_556 ? -Er10 In8 3.271(3) . ? -Er10 In6 3.320(3) 1_556 ? -Er10 In6 3.320(3) . ? -Er10 Er10 3.5306(6) 1_556 ? -Er11 Co1 2.869(4) 2_556 ? -Er11 Co1 2.869(4) 2 ? -Er11 In10 3.099(3) 1_556 ? -Er11 In10 3.099(3) . ? -Er11 In1 3.218(3) 2_556 ? -Er11 In1 3.218(3) 2 ? -Er11 In8 3.315(3) . ? -Er11 In8 3.315(3) 1_556 ? -Er11 In7 3.459(3) 1_556 ? -Er11 In7 3.459(3) . ? -Er11 Er11 3.5306(6) 1_556 ? -Er11 Er11 3.5306(6) 1_554 ? -Er12 In2 3.244(2) 5_566 ? -Er12 In2 3.244(2) 5_565 ? -Er12 In2 3.244(2) 1_556 ? -Er12 In2 3.244(2) . ? -Er12 In9 3.321(2) 6_666 ? -Er12 In9 3.321(2) 2_455 ? -Er12 In9 3.321(2) 6_665 ? -Er12 In9 3.321(2) 2_456 ? -Er12 Er12 3.5306(6) 1_556 ? -Er12 Er12 3.5306(6) 1_554 ? -In1 Co1 2.993(5) . ? -In1 In8 3.080(4) 2_455 ? -In2 In10 2.880(4) 2_455 ? -In3 Co1 2.967(6) . ? -In3 In5 3.078(4) . ? -In4 Co3 2.957(6) . ? -In4 In6 3.066(4) 6_655 ? -In5 Co2 3.039(6) . ? -In6 Co2 2.915(6) . ? -In7 In10 2.907(4) . ? -In7 Co3 3.051(6) . ? -In9 Co3 2.949(6) . ? -In9 Co2 2.970(6) 6_655 ? -In10 Co1 2.693(6) 2 ? - -loop_ -_geom_angle_atom_site_label_1 -_geom_angle_atom_site_label_2 -_geom_angle_atom_site_label_3 -_geom_angle -_geom_angle_site_symmetry_1 -_geom_angle_site_symmetry_3 -_geom_angle_publ_flag -In11 Er1 In11 72.44(4) . 1_556 ? -In11 Er1 In6 114.35(7) . 6_656 ? -In11 Er1 In6 76.33(5) 1_556 6_656 ? -In11 Er1 In6 76.33(5) . 6_655 ? -In11 Er1 In6 114.35(7) 1_556 6_655 ? -In6 Er1 In6 66.58(6) 6_656 6_655 ? -In11 Er1 In4 168.37(7) . 1_556 ? -In11 Er1 In4 109.71(3) 1_556 1_556 ? -In6 Er1 In4 56.61(7) 6_656 1_556 ? -In6 Er1 In4 92.65(7) 6_655 1_556 ? -In11 Er1 In4 109.71(3) . . ? -In11 Er1 In4 168.37(7) 1_556 . ? -In6 Er1 In4 92.65(7) 6_656 . ? -In6 Er1 In4 56.61(7) 6_655 . ? -In4 Er1 In4 65.83(6) 1_556 . ? -In11 Er1 In1 76.08(5) . . ? -In11 Er1 In1 112.53(7) 1_556 . ? -In6 Er1 In1 168.56(9) 6_656 . ? -In6 Er1 In1 113.63(4) 6_655 . ? -In4 Er1 In1 112.38(8) 1_556 . ? -In4 Er1 In1 78.88(6) . . ? -In11 Er1 In1 112.53(7) . 1_556 ? -In11 Er1 In1 76.08(5) 1_556 1_556 ? -In6 Er1 In1 113.63(4) 6_656 1_556 ? -In6 Er1 In1 168.56(9) 6_655 1_556 ? -In4 Er1 In1 78.88(6) 1_556 1_556 ? -In4 Er1 In1 112.38(8) . 1_556 ? -In1 Er1 In1 63.71(6) . 1_556 ? -In11 Er1 Er10 55.42(4) . 2_456 ? -In11 Er1 Er10 55.42(4) 1_556 2_456 ? -In6 Er1 Er10 131.74(6) 6_656 2_456 ? -In6 Er1 Er10 131.74(6) 6_655 2_456 ? -In4 Er1 Er10 135.55(6) 1_556 2_456 ? -In4 Er1 Er10 135.55(6) . 2_456 ? -In1 Er1 Er10 57.44(6) . 2_456 ? -In1 Er1 Er10 57.44(6) 1_556 2_456 ? -In11 Er1 Er10 54.80(3) . 6_655 ? -In11 Er1 Er10 54.80(3) 1_556 6_655 ? -In6 Er1 Er10 59.88(6) 6_656 6_655 ? -In6 Er1 Er10 59.88(6) 6_655 6_655 ? -In4 Er1 Er10 116.46(6) 1_556 6_655 ? -In4 Er1 Er10 116.46(6) . 6_655 ? -In1 Er1 Er10 130.86(6) . 6_655 ? -In1 Er1 Er10 130.86(6) 1_556 6_655 ? -Er10 Er1 Er10 89.69(6) 2_456 6_655 ? -In11 Er1 Er1 126.22(2) . 1_556 ? -In11 Er1 Er1 53.78(2) 1_556 1_556 ? -In6 Er1 Er1 56.71(3) 6_656 1_556 ? -In6 Er1 Er1 123.29(3) 6_655 1_556 ? -In4 Er1 Er1 57.08(3) 1_556 1_556 ? -In4 Er1 Er1 122.92(3) . 1_556 ? -In1 Er1 Er1 121.86(3) . 1_556 ? -In1 Er1 Er1 58.14(3) 1_556 1_556 ? -Er10 Er1 Er1 90.0 2_456 1_556 ? -Er10 Er1 Er1 90.0 6_655 1_556 ? -Co1 Er2 Co1 76.78(13) 1_556 . ? -Co1 Er2 In10 96.53(11) 1_556 2_455 ? -Co1 Er2 In10 53.64(11) . 2_455 ? -Co1 Er2 In10 53.64(11) 1_556 2_456 ? -Co1 Er2 In10 96.53(11) . 2_456 ? -In10 Er2 In10 69.35(7) 2_455 2_456 ? -Co1 Er2 In3 98.52(11) 1_556 . ? -Co1 Er2 In3 58.01(11) . . ? -In10 Er2 In3 103.13(5) 2_455 . ? -In10 Er2 In3 148.02(9) 2_456 . ? -Co1 Er2 In3 58.01(11) 1_556 1_556 ? -Co1 Er2 In3 98.52(11) . 1_556 ? -In10 Er2 In3 148.02(9) 2_455 1_556 ? -In10 Er2 In3 103.13(5) 2_456 1_556 ? -In3 Er2 In3 66.16(6) . 1_556 ? -Co1 Er2 In5 147.28(13) 1_556 . ? -Co1 Er2 In5 100.67(9) . . ? -In10 Er2 In5 108.19(5) 2_455 . ? -In10 Er2 In5 155.97(9) 2_456 . ? -In3 Er2 In5 55.79(6) . . ? -In3 Er2 In5 90.83(7) 1_556 . ? -Co1 Er2 In5 100.67(9) 1_556 1_556 ? -Co1 Er2 In5 147.28(13) . 1_556 ? -In10 Er2 In5 155.97(9) 2_455 1_556 ? -In10 Er2 In5 108.19(5) 2_456 1_556 ? -In3 Er2 In5 90.83(7) . 1_556 ? -In3 Er2 In5 55.79(6) 1_556 1_556 ? -In5 Er2 In5 63.79(6) . 1_556 ? -Co1 Er2 Er2 128.39(6) 1_556 1_554 ? -Co1 Er2 Er2 51.61(6) . 1_554 ? -In10 Er2 Er2 55.32(3) 2_455 1_554 ? -In10 Er2 Er2 124.67(3) 2_456 1_554 ? -In3 Er2 Er2 56.92(3) . 1_554 ? -In3 Er2 Er2 123.08(3) 1_556 1_554 ? -In5 Er2 Er2 58.11(3) . 1_554 ? -In5 Er2 Er2 121.89(3) 1_556 1_554 ? -Co1 Er2 Er2 51.61(6) 1_556 1_556 ? -Co1 Er2 Er2 128.39(6) . 1_556 ? -In10 Er2 Er2 124.67(3) 2_455 1_556 ? -In10 Er2 Er2 55.32(3) 2_456 1_556 ? -In3 Er2 Er2 123.08(3) . 1_556 ? -In3 Er2 Er2 56.92(3) 1_556 1_556 ? -In5 Er2 Er2 121.90(3) . 1_556 ? -In5 Er2 Er2 58.11(3) 1_556 1_556 ? -Er2 Er2 Er2 180.0 1_554 1_556 ? -Co1 Er2 In2 136.39(12) 1_556 . ? -Co1 Er2 In2 96.64(9) . . ? -In10 Er2 In2 50.19(6) 2_455 . ? -In10 Er2 In2 85.26(7) 2_456 . ? -In3 Er2 In2 114.49(4) . . ? -In3 Er2 In2 161.67(8) 1_556 . ? -In5 Er2 In2 76.24(6) . . ? -In5 Er2 In2 106.25(7) 1_556 . ? -Er2 Er2 In2 60.66(2) 1_554 . ? -Er2 Er2 In2 119.33(2) 1_556 . ? -Co1 Er2 In2 96.64(9) 1_556 1_556 ? -Co1 Er2 In2 136.39(12) . 1_556 ? -In10 Er2 In2 85.25(7) 2_455 1_556 ? -In10 Er2 In2 50.19(6) 2_456 1_556 ? -In3 Er2 In2 161.67(8) . 1_556 ? -In3 Er2 In2 114.49(4) 1_556 1_556 ? -In5 Er2 In2 106.25(7) . 1_556 ? -In5 Er2 In2 76.24(6) 1_556 1_556 ? -Er2 Er2 In2 119.33(3) 1_554 1_556 ? -Er2 Er2 In2 60.66(2) 1_556 1_556 ? -In2 Er2 In2 58.67(5) . 1_556 ? -Co1 Er3 Co1 80.80(14) . 1_556 ? -Co1 Er3 In1 61.15(11) . . ? -Co1 Er3 In1 104.49(12) 1_556 . ? -Co1 Er3 In1 104.49(12) . 1_556 ? -Co1 Er3 In1 61.15(11) 1_556 1_556 ? -In1 Er3 In1 68.86(7) . 1_556 ? -Co1 Er3 In3 60.28(12) . . ? -Co1 Er3 In3 103.46(11) 1_556 . ? -In1 Er3 In3 108.15(5) . . ? -In1 Er3 In3 161.29(9) 1_556 . ? -Co1 Er3 In3 103.46(11) . 1_556 ? -Co1 Er3 In3 60.28(12) 1_556 1_556 ? -In1 Er3 In3 161.29(9) . 1_556 ? -In1 Er3 In3 108.15(5) 1_556 1_556 ? -In3 Er3 In3 68.40(6) . 1_556 ? -Co1 Er3 In4 171.58(8) . 1_556 ? -Co1 Er3 In4 107.58(7) 1_556 1_556 ? -In1 Er3 In4 116.19(8) . 1_556 ? -In1 Er3 In4 80.91(6) 1_556 1_556 ? -In3 Er3 In4 115.59(8) . 1_556 ? -In3 Er3 In4 80.56(6) 1_556 1_556 ? -Co1 Er3 In4 107.58(7) . . ? -Co1 Er3 In4 171.57(8) 1_556 . ? -In1 Er3 In4 80.90(6) . . ? -In1 Er3 In4 116.19(8) 1_556 . ? -In3 Er3 In4 80.56(6) . . ? -In3 Er3 In4 115.59(8) 1_556 . ? -In4 Er3 In4 64.03(5) 1_556 . ? -Co1 Er3 Er5 120.50(11) . . ? -Co1 Er3 Er5 120.50(11) 1_556 . ? -In1 Er3 Er5 134.91(6) . . ? -In1 Er3 Er5 134.91(6) 1_556 . ? -In3 Er3 Er5 60.80(6) . . ? -In3 Er3 Er5 60.79(6) 1_556 . ? -In4 Er3 Er5 54.80(5) 1_556 . ? -In4 Er3 Er5 54.80(5) . . ? -Co1 Er3 Er3 49.60(7) . 1_554 ? -Co1 Er3 Er3 130.40(7) 1_556 1_554 ? -In1 Er3 Er3 55.57(3) . 1_554 ? -In1 Er3 Er3 124.43(3) 1_556 1_554 ? -In3 Er3 Er3 55.80(3) . 1_554 ? -In3 Er3 Er3 124.20(3) 1_556 1_554 ? -In4 Er3 Er3 122.01(3) 1_556 1_554 ? -In4 Er3 Er3 57.99(3) . 1_554 ? -Er5 Er3 Er3 90.0 . 1_554 ? -Co1 Er3 Er3 130.40(7) . 1_556 ? -Co1 Er3 Er3 49.60(7) 1_556 1_556 ? -In1 Er3 Er3 124.43(3) . 1_556 ? -In1 Er3 Er3 55.57(3) 1_556 1_556 ? -In3 Er3 Er3 124.20(3) . 1_556 ? -In3 Er3 Er3 55.80(3) 1_556 1_556 ? -In4 Er3 Er3 57.98(3) 1_556 1_556 ? -In4 Er3 Er3 122.01(3) . 1_556 ? -Er5 Er3 Er3 90.0 . 1_556 ? -Er3 Er3 Er3 180.0 1_554 1_556 ? -Co1 Er3 Er1 120.54(10) . . ? -Co1 Er3 Er1 120.54(10) 1_556 . ? -In1 Er3 Er1 59.87(5) . . ? -In1 Er3 Er1 59.87(5) 1_556 . ? -In3 Er3 Er1 135.86(5) . . ? -In3 Er3 Er1 135.86(5) 1_556 . ? -In4 Er3 Er1 56.33(5) 1_556 . ? -In4 Er3 Er1 56.33(5) . . ? -Er5 Er3 Er1 96.34(5) . . ? -Er3 Er3 Er1 90.0 1_554 . ? -Er3 Er3 Er1 90.0 1_556 . ? -Co2 Er4 Co2 79.85(14) 1_556 . ? -Co2 Er4 In5 60.97(11) 1_556 1_556 ? -Co2 Er4 In5 102.98(11) . 1_556 ? -Co2 Er4 In5 102.98(11) 1_556 . ? -Co2 Er4 In5 60.97(11) . . ? -In5 Er4 In5 67.14(6) 1_556 . ? -Co2 Er4 In9 59.36(11) 1_556 6_666 ? -Co2 Er4 In9 101.49(11) . 6_666 ? -In5 Er4 In9 108.66(5) 1_556 6_666 ? -In5 Er4 In9 158.54(9) . 6_666 ? -Co2 Er4 In9 101.49(11) 1_556 6_665 ? -Co2 Er4 In9 59.36(11) . 6_665 ? -In5 Er4 In9 158.54(9) 1_556 6_665 ? -In5 Er4 In9 108.66(5) . 6_665 ? -In9 Er4 In9 67.04(6) 6_666 6_665 ? -Co2 Er4 In2 172.33(9) 1_556 . ? -Co2 Er4 In2 107.22(7) . . ? -In5 Er4 In2 118.92(8) 1_556 . ? -In5 Er4 In2 83.38(6) . . ? -In9 Er4 In2 115.32(8) 6_666 . ? -In9 Er4 In2 80.19(6) 6_665 . ? -Co2 Er4 In2 107.22(7) 1_556 1_556 ? -Co2 Er4 In2 172.33(9) . 1_556 ? -In5 Er4 In2 83.38(6) 1_556 1_556 ? -In5 Er4 In2 118.92(8) . 1_556 ? -In9 Er4 In2 80.19(6) 6_666 1_556 ? -In9 Er4 In2 115.32(8) 6_665 1_556 ? -In2 Er4 In2 65.57(6) . 1_556 ? -Co2 Er4 Er4 129.93(7) 1_556 1_554 ? -Co2 Er4 Er4 50.08(7) . 1_554 ? -In5 Er4 Er4 123.57(3) 1_556 1_554 ? -In5 Er4 Er4 56.43(3) . 1_554 ? -In9 Er4 Er4 123.52(3) 6_666 1_554 ? -In9 Er4 Er4 56.48(3) 6_665 1_554 ? -In2 Er4 Er4 57.21(3) . 1_554 ? -In2 Er4 Er4 122.78(3) 1_556 1_554 ? -Co2 Er4 Er4 50.08(7) 1_556 1_556 ? -Co2 Er4 Er4 129.93(7) . 1_556 ? -In5 Er4 Er4 56.43(3) 1_556 1_556 ? -In5 Er4 Er4 123.57(3) . 1_556 ? -In9 Er4 Er4 56.48(3) 6_666 1_556 ? -In9 Er4 Er4 123.52(3) 6_665 1_556 ? -In2 Er4 Er4 122.78(3) . 1_556 ? -In2 Er4 Er4 57.22(3) 1_556 1_556 ? -Er4 Er4 Er4 180.00(5) 1_554 1_556 ? -Co2 Er4 Er12 117.73(10) 1_556 . ? -Co2 Er4 Er12 117.73(10) . . ? -In5 Er4 Er12 138.72(5) 1_556 . ? -In5 Er4 Er12 138.72(5) . . ? -In9 Er4 Er12 58.66(5) 6_666 . ? -In9 Er4 Er12 58.66(5) 6_665 . ? -In2 Er4 Er12 56.66(5) . . ? -In2 Er4 Er12 56.66(5) 1_556 . ? -Er4 Er4 Er12 90.0 1_554 . ? -Er4 Er4 Er12 90.0 1_556 . ? -Co2 Er4 Er7 48.90(9) 1_556 . ? -Co2 Er4 Er7 48.90(9) . . ? -In5 Er4 Er7 55.54(5) 1_556 . ? -In5 Er4 Er7 55.54(5) . . ? -In9 Er4 Er7 104.07(7) 6_666 . ? -In9 Er4 Er7 104.07(7) 6_665 . ? -In2 Er4 Er7 138.20(5) . . ? -In2 Er4 Er7 138.20(5) 1_556 . ? -Er4 Er4 Er7 90.0 1_554 . ? -Er4 Er4 Er7 90.0 1_556 . ? -Er12 Er4 Er7 158.35(6) . . ? -Co3 Er5 Co3 80.19(14) . 1_556 ? -Co3 Er5 In7 62.17(11) . . ? -Co3 Er5 In7 105.02(12) 1_556 . ? -Co3 Er5 In7 105.02(12) . 1_556 ? -Co3 Er5 In7 62.17(11) 1_556 1_556 ? -In7 Er5 In7 68.62(7) . 1_556 ? -Co3 Er5 In4 59.95(11) . . ? -Co3 Er5 In4 102.93(11) 1_556 . ? -In7 Er5 In4 108.40(5) . . ? -In7 Er5 In4 161.76(9) 1_556 . ? -Co3 Er5 In4 102.93(11) . 1_556 ? -Co3 Er5 In4 59.95(11) 1_556 1_556 ? -In7 Er5 In4 161.77(9) . 1_556 ? -In7 Er5 In4 108.40(5) 1_556 1_556 ? -In4 Er5 In4 68.46(6) . 1_556 ? -Co3 Er5 In3 171.29(8) . 1_556 ? -Co3 Er5 In3 108.22(7) 1_556 1_556 ? -In7 Er5 In3 116.30(8) . 1_556 ? -In7 Er5 In3 81.46(6) 1_556 1_556 ? -In4 Er5 In3 114.68(8) . 1_556 ? -In4 Er5 In3 80.05(6) 1_556 1_556 ? -Co3 Er5 In3 108.22(7) . . ? -Co3 Er5 In3 171.29(8) 1_556 . ? -In7 Er5 In3 81.46(6) . . ? -In7 Er5 In3 116.30(8) 1_556 . ? -In4 Er5 In3 80.06(6) . . ? -In4 Er5 In3 114.68(8) 1_556 . ? -In3 Er5 In3 63.29(5) 1_556 . ? -Co3 Er5 Er8 121.07(11) . . ? -Co3 Er5 Er8 121.07(11) 1_556 . ? -In7 Er5 Er8 59.35(6) . . ? -In7 Er5 Er8 59.35(6) 1_556 . ? -In4 Er5 Er8 135.86(5) . . ? -In4 Er5 Er8 135.86(5) 1_556 . ? -In3 Er5 Er8 56.98(5) 1_556 . ? -In3 Er5 Er8 56.98(5) . . ? -Co3 Er5 Er3 119.65(11) . . ? -Co3 Er5 Er3 119.65(11) 1_556 . ? -In7 Er5 Er3 135.17(6) . . ? -In7 Er5 Er3 135.17(6) 1_556 . ? -In4 Er5 Er3 60.12(6) . . ? -In4 Er5 Er3 60.12(6) 1_556 . ? -In3 Er5 Er3 54.57(5) 1_556 . ? -In3 Er5 Er3 54.57(5) . . ? -Er8 Er5 Er3 97.28(6) . . ? -Co3 Er5 Er5 130.10(7) . 1_556 ? -Co3 Er5 Er5 49.91(7) 1_556 1_556 ? -In7 Er5 Er5 124.31(3) . 1_556 ? -In7 Er5 Er5 55.69(3) 1_556 1_556 ? -In4 Er5 Er5 124.23(3) . 1_556 ? -In4 Er5 Er5 55.77(3) 1_556 1_556 ? -In3 Er5 Er5 58.35(3) 1_556 1_556 ? -In3 Er5 Er5 121.65(3) . 1_556 ? -Er8 Er5 Er5 90.0 . 1_556 ? -Er3 Er5 Er5 90.0 . 1_556 ? -Co3 Er5 Er5 49.91(7) . 1_554 ? -Co3 Er5 Er5 130.09(7) 1_556 1_554 ? -In7 Er5 Er5 55.69(3) . 1_554 ? -In7 Er5 Er5 124.31(3) 1_556 1_554 ? -In4 Er5 Er5 55.77(3) . 1_554 ? -In4 Er5 Er5 124.23(3) 1_556 1_554 ? -In3 Er5 Er5 121.65(3) 1_556 1_554 ? -In3 Er5 Er5 58.35(3) . 1_554 ? -Er8 Er5 Er5 90.0 . 1_554 ? -Er3 Er5 Er5 90.0 . 1_554 ? -Er5 Er5 Er5 180.0 1_556 1_554 ? -Co2 Er6 Co2 77.30(13) 6_655 6_656 ? -Co2 Er6 Co3 155.51(16) 6_655 1_556 ? -Co2 Er6 Co3 97.79(10) 6_656 1_556 ? -Co2 Er6 Co3 97.79(10) 6_655 . ? -Co2 Er6 Co3 155.51(16) 6_656 . ? -Co3 Er6 Co3 76.64(13) 1_556 . ? -Co2 Er6 In9 58.89(11) 6_655 . ? -Co2 Er6 In9 100.14(11) 6_656 . ? -Co3 Er6 In9 99.28(11) 1_556 . ? -Co3 Er6 In9 58.23(11) . . ? -Co2 Er6 In9 100.14(11) 6_655 1_556 ? -Co2 Er6 In9 58.89(11) 6_656 1_556 ? -Co3 Er6 In9 58.23(11) 1_556 1_556 ? -Co3 Er6 In9 99.28(11) . 1_556 ? -In9 Er6 In9 67.36(6) . 1_556 ? -Co2 Er6 In4 99.08(9) 6_655 . ? -Co2 Er6 In4 146.65(13) 6_656 . ? -Co3 Er6 In4 97.78(11) 1_556 . ? -Co3 Er6 In4 57.51(11) . . ? -In9 Er6 In4 106.20(5) . . ? -In9 Er6 In4 151.69(9) 1_556 . ? -Co2 Er6 In4 146.65(13) 6_655 1_556 ? -Co2 Er6 In4 99.08(9) 6_656 1_556 ? -Co3 Er6 In4 57.51(11) 1_556 1_556 ? -Co3 Er6 In4 97.78(11) . 1_556 ? -In9 Er6 In4 151.69(9) . 1_556 ? -In9 Er6 In4 106.20(5) 1_556 1_556 ? -In4 Er6 In4 65.68(6) . 1_556 ? -Co2 Er6 In6 56.64(11) 6_655 6_655 ? -Co2 Er6 In6 97.22(11) 6_656 6_655 ? -Co3 Er6 In6 147.45(12) 1_556 6_655 ? -Co3 Er6 In6 99.92(9) . 6_655 ? -In9 Er6 In6 106.27(5) . 6_655 ? -In9 Er6 In6 151.64(8) 1_556 6_655 ? -In4 Er6 In6 56.10(6) . 6_655 ? -In4 Er6 In6 91.65(7) 1_556 6_655 ? -Co2 Er6 In6 97.22(11) 6_655 6_656 ? -Co2 Er6 In6 56.64(11) 6_656 6_656 ? -Co3 Er6 In6 99.92(8) 1_556 6_656 ? -Co3 Er6 In6 147.45(12) . 6_656 ? -In9 Er6 In6 151.64(8) . 6_656 ? -In9 Er6 In6 106.27(5) 1_556 6_656 ? -In4 Er6 In6 91.65(7) . 6_656 ? -In4 Er6 In6 56.10(6) 1_556 6_656 ? -In6 Er6 In6 65.48(6) 6_655 6_656 ? -Co2 Er6 Er6 51.35(7) 6_655 1_554 ? -Co2 Er6 Er6 128.65(7) 6_656 1_554 ? -Co3 Er6 Er6 128.32(6) 1_556 1_554 ? -Co3 Er6 Er6 51.68(6) . 1_554 ? -In9 Er6 Er6 56.32(3) . 1_554 ? -In9 Er6 Er6 123.68(3) 1_556 1_554 ? -In4 Er6 Er6 57.16(3) . 1_554 ? -In4 Er6 Er6 122.84(3) 1_556 1_554 ? -In6 Er6 Er6 57.26(3) 6_655 1_554 ? -In6 Er6 Er6 122.74(3) 6_656 1_554 ? -Co2 Er6 Er6 128.65(7) 6_655 1_556 ? -Co2 Er6 Er6 51.35(7) 6_656 1_556 ? -Co3 Er6 Er6 51.68(6) 1_556 1_556 ? -Co3 Er6 Er6 128.32(6) . 1_556 ? -In9 Er6 Er6 123.68(3) . 1_556 ? -In9 Er6 Er6 56.32(3) 1_556 1_556 ? -In4 Er6 Er6 122.84(3) . 1_556 ? -In4 Er6 Er6 57.16(3) 1_556 1_556 ? -In6 Er6 Er6 122.74(3) 6_655 1_556 ? -In6 Er6 Er6 57.26(3) 6_656 1_556 ? -Er6 Er6 Er6 180.0 1_554 1_556 ? -Co2 Er7 Co2 80.67(14) 1_556 . ? -Co2 Er7 In6 102.61(11) 1_556 . ? -Co2 Er7 In6 59.22(11) . . ? -Co2 Er7 In6 59.22(11) 1_556 1_556 ? -Co2 Er7 In6 102.61(11) . 1_556 ? -In6 Er7 In6 68.67(6) . 1_556 ? -Co2 Er7 In5 61.43(11) 1_556 1_556 ? -Co2 Er7 In5 103.99(12) . 1_556 ? -In6 Er7 In5 159.96(9) . 1_556 ? -In6 Er7 In5 108.19(4) 1_556 1_556 ? -Co2 Er7 In5 103.99(12) 1_556 . ? -Co2 Er7 In5 61.43(11) . . ? -In6 Er7 In5 108.19(4) . . ? -In6 Er7 In5 159.96(9) 1_556 . ? -In5 Er7 In5 67.57(6) 1_556 . ? -Co2 Er7 In8 106.95(7) 1_556 1_556 ? -Co2 Er7 In8 172.33(8) . 1_556 ? -In6 Er7 In8 117.01(8) . 1_556 ? -In6 Er7 In8 81.06(6) 1_556 1_556 ? -In5 Er7 In8 80.95(6) 1_556 1_556 ? -In5 Er7 In8 116.34(8) . 1_556 ? -Co2 Er7 In8 172.33(8) 1_556 . ? -Co2 Er7 In8 106.95(7) . . ? -In6 Er7 In8 81.06(6) . . ? -In6 Er7 In8 117.01(8) 1_556 . ? -In5 Er7 In8 116.34(8) 1_556 . ? -In5 Er7 In8 80.95(6) . . ? -In8 Er7 In8 65.42(6) 1_556 . ? -Co2 Er7 Er8 120.13(11) 1_556 . ? -Co2 Er7 Er8 120.13(11) . . ? -In6 Er7 Er8 136.97(5) . . ? -In6 Er7 Er8 136.97(5) 1_556 . ? -In5 Er7 Er8 59.18(5) 1_556 . ? -In5 Er7 Er8 59.18(5) . . ? -In8 Er7 Er8 57.16(5) 1_556 . ? -In8 Er7 Er8 57.16(5) . . ? -Co2 Er7 Er10 118.43(11) 1_556 . ? -Co2 Er7 Er10 118.43(11) . . ? -In6 Er7 Er10 59.54(6) . . ? -In6 Er7 Er10 59.54(6) 1_556 . ? -In5 Er7 Er10 137.27(5) 1_556 . ? -In5 Er7 Er10 137.27(5) . . ? -In8 Er7 Er10 57.48(6) 1_556 . ? -In8 Er7 Er10 57.48(6) . . ? -Er8 Er7 Er10 100.16(6) . . ? -Co2 Er7 Er7 130.34(7) 1_556 1_554 ? -Co2 Er7 Er7 49.67(7) . 1_554 ? -In6 Er7 Er7 55.66(3) . 1_554 ? -In6 Er7 Er7 124.33(3) 1_556 1_554 ? -In5 Er7 Er7 123.79(3) 1_556 1_554 ? -In5 Er7 Er7 56.22(3) . 1_554 ? -In8 Er7 Er7 122.71(3) 1_556 1_554 ? -In8 Er7 Er7 57.29(3) . 1_554 ? -Er8 Er7 Er7 90.0 . 1_554 ? -Er10 Er7 Er7 90.0 . 1_554 ? -Co2 Er7 Er7 49.66(7) 1_556 1_556 ? -Co2 Er7 Er7 130.34(7) . 1_556 ? -In6 Er7 Er7 124.34(3) . 1_556 ? -In6 Er7 Er7 55.66(3) 1_556 1_556 ? -In5 Er7 Er7 56.22(3) 1_556 1_556 ? -In5 Er7 Er7 123.79(3) . 1_556 ? -In8 Er7 Er7 57.29(3) 1_556 1_556 ? -In8 Er7 Er7 122.71(3) . 1_556 ? -Er8 Er7 Er7 90.0 . 1_556 ? -Er10 Er7 Er7 89.999(1) . 1_556 ? -Er7 Er7 Er7 180.0 1_554 1_556 ? -In8 Er8 In8 66.02(6) . 1_556 ? -In8 Er8 In3 168.40(8) . 1_556 ? -In8 Er8 In3 112.99(4) 1_556 1_556 ? -In8 Er8 In3 112.99(4) . . ? -In8 Er8 In3 168.40(8) 1_556 . ? -In3 Er8 In3 65.45(6) 1_556 . ? -In8 Er8 In7 75.42(7) . . ? -In8 Er8 In7 109.49(8) 1_556 . ? -In3 Er8 In7 114.81(8) 1_556 . ? -In3 Er8 In7 80.72(6) . . ? -In8 Er8 In7 109.49(8) . 1_556 ? -In8 Er8 In7 75.42(7) 1_556 1_556 ? -In3 Er8 In7 80.72(6) 1_556 1_556 ? -In3 Er8 In7 114.81(8) . 1_556 ? -In7 Er8 In7 64.99(6) . 1_556 ? -In8 Er8 In5 79.42(6) . . ? -In8 Er8 In5 113.48(8) 1_556 . ? -In3 Er8 In5 90.94(7) 1_556 . ? -In3 Er8 In5 55.86(6) . . ? -In7 Er8 In5 114.23(4) . . ? -In7 Er8 In5 169.85(9) 1_556 . ? -In8 Er8 In5 113.48(8) . 1_556 ? -In8 Er8 In5 79.42(6) 1_556 1_556 ? -In3 Er8 In5 55.86(6) 1_556 1_556 ? -In3 Er8 In5 90.94(7) . 1_556 ? -In7 Er8 In5 169.85(9) . 1_556 ? -In7 Er8 In5 114.23(4) 1_556 1_556 ? -In5 Er8 In5 64.58(6) . 1_556 ? -In8 Er8 Er5 130.38(6) . . ? -In8 Er8 Er5 130.38(6) 1_556 . ? -In3 Er8 Er5 59.76(5) 1_556 . ? -In3 Er8 Er5 59.76(5) . . ? -In7 Er8 Er5 55.08(5) . . ? -In7 Er8 Er5 55.08(5) 1_556 . ? -In5 Er8 Er5 115.58(6) . . ? -In5 Er8 Er5 115.58(7) 1_556 . ? -In8 Er8 Er7 57.89(5) . . ? -In8 Er8 Er7 57.89(5) 1_556 . ? -In3 Er8 Er7 111.25(6) 1_556 . ? -In3 Er8 Er7 111.25(6) . . ? -In7 Er8 Er7 133.02(6) . . ? -In7 Er8 Er7 133.02(6) 1_556 . ? -In5 Er8 Er7 55.59(5) . . ? -In5 Er8 Er7 55.59(5) 1_556 . ? -Er5 Er8 Er7 168.76(7) . . ? -In8 Er8 Er8 123.01(3) . 1_556 ? -In8 Er8 Er8 56.99(3) 1_556 1_556 ? -In3 Er8 Er8 57.27(3) 1_556 1_556 ? -In3 Er8 Er8 122.72(3) . 1_556 ? -In7 Er8 Er8 122.50(3) . 1_556 ? -In7 Er8 Er8 57.50(3) 1_556 1_556 ? -In5 Er8 Er8 122.29(3) . 1_556 ? -In5 Er8 Er8 57.71(3) 1_556 1_556 ? -Er5 Er8 Er8 90.0 . 1_556 ? -Er7 Er8 Er8 90.0 . 1_556 ? -In8 Er8 Er8 56.99(3) . 1_554 ? -In8 Er8 Er8 123.01(3) 1_556 1_554 ? -In3 Er8 Er8 122.72(3) 1_556 1_554 ? -In3 Er8 Er8 57.28(3) . 1_554 ? -In7 Er8 Er8 57.50(3) . 1_554 ? -In7 Er8 Er8 122.50(3) 1_556 1_554 ? -In5 Er8 Er8 57.71(3) . 1_554 ? -In5 Er8 Er8 122.29(3) 1_556 1_554 ? -Er5 Er8 Er8 90.0 . 1_554 ? -Er7 Er8 Er8 90.0 . 1_554 ? -Er8 Er8 Er8 180.0 1_556 1_554 ? -Co3 Er9 Co3 79.37(14) 1_556 . ? -Co3 Er9 In10 147.60(12) 1_556 . ? -Co3 Er9 In10 97.80(9) . . ? -Co3 Er9 In10 97.80(9) 1_556 1_556 ? -Co3 Er9 In10 147.60(12) . 1_556 ? -In10 Er9 In10 67.41(6) . 1_556 ? -Co3 Er9 In9 58.76(11) 1_556 1_556 ? -Co3 Er9 In9 100.77(11) . 1_556 ? -In10 Er9 In9 151.03(9) . 1_556 ? -In10 Er9 In9 105.18(5) 1_556 1_556 ? -Co3 Er9 In9 100.76(11) 1_556 . ? -Co3 Er9 In9 58.77(11) . . ? -In10 Er9 In9 105.18(5) . . ? -In10 Er9 In9 151.03(9) 1_556 . ? -In9 Er9 In9 67.05(6) 1_556 . ? -Co3 Er9 In7 59.61(11) 1_556 1_556 ? -Co3 Er9 In7 100.19(11) . 1_556 ? -In10 Er9 In7 89.72(7) . 1_556 ? -In10 Er9 In7 53.25(7) 1_556 1_556 ? -In9 Er9 In7 108.48(5) 1_556 1_556 ? -In9 Er9 In7 155.17(9) . 1_556 ? -Co3 Er9 In7 100.19(11) 1_556 . ? -Co3 Er9 In7 59.60(11) . . ? -In10 Er9 In7 53.25(7) . . ? -In10 Er9 In7 89.72(7) 1_556 . ? -In9 Er9 In7 155.17(9) 1_556 . ? -In9 Er9 In7 108.48(5) . . ? -In7 Er9 In7 64.65(6) 1_556 . ? -Co3 Er9 In2 105.75(8) 1_556 2_556 ? -Co3 Er9 In2 159.95(12) . 2_556 ? -In10 Er9 In2 87.99(7) . 2_556 ? -In10 Er9 In2 52.01(7) 1_556 2_556 ? -In9 Er9 In2 67.46(7) 1_556 2_556 ? -In9 Er9 In2 101.20(7) . 2_556 ? -In7 Er9 In2 99.02(6) 1_556 2_556 ? -In7 Er9 In2 135.73(8) . 2_556 ? -Co3 Er9 In2 159.95(12) 1_556 2 ? -Co3 Er9 In2 105.75(8) . 2 ? -In10 Er9 In2 52.01(7) . 2 ? -In10 Er9 In2 87.99(7) 1_556 2 ? -In9 Er9 In2 101.20(7) 1_556 2 ? -In9 Er9 In2 67.46(7) . 2 ? -In7 Er9 In2 135.73(8) 1_556 2 ? -In7 Er9 In2 99.02(6) . 2 ? -In2 Er9 In2 63.06(6) 2_556 2 ? -Co3 Er9 Er9 50.32(7) 1_556 1_556 ? -Co3 Er9 Er9 129.68(7) . 1_556 ? -In10 Er9 Er9 123.70(3) . 1_556 ? -In10 Er9 Er9 56.29(3) 1_556 1_556 ? -In9 Er9 Er9 56.48(3) 1_556 1_556 ? -In9 Er9 Er9 123.53(3) . 1_556 ? -In7 Er9 Er9 57.68(3) 1_556 1_556 ? -In7 Er9 Er9 122.32(3) . 1_556 ? -In2 Er9 Er9 58.47(3) 2_556 1_556 ? -In2 Er9 Er9 121.53(3) 2 1_556 ? -Co3 Er9 Er9 129.68(7) 1_556 1_554 ? -Co3 Er9 Er9 50.32(7) . 1_554 ? -In10 Er9 Er9 56.29(3) . 1_554 ? -In10 Er9 Er9 123.70(3) 1_556 1_554 ? -In9 Er9 Er9 123.53(3) 1_556 1_554 ? -In9 Er9 Er9 56.48(3) . 1_554 ? -In7 Er9 Er9 122.32(3) 1_556 1_554 ? -In7 Er9 Er9 57.68(3) . 1_554 ? -In2 Er9 Er9 121.53(3) 2_556 1_554 ? -In2 Er9 Er9 58.47(3) 2 1_554 ? -Er9 Er9 Er9 180.0 1_556 1_554 ? -In11 Er10 In11 72.74(4) 2_556 2 ? -In11 Er10 In1 116.22(7) 2_556 2 ? -In11 Er10 In1 78.06(5) 2 2 ? -In11 Er10 In1 78.06(5) 2_556 2_556 ? -In11 Er10 In1 116.22(7) 2 2_556 ? -In1 Er10 In1 66.31(6) 2 2_556 ? -In11 Er10 In8 110.18(3) 2_556 1_556 ? -In11 Er10 In8 170.03(7) 2 1_556 ? -In1 Er10 In8 92.25(7) 2 1_556 ? -In1 Er10 In8 56.57(7) 2_556 1_556 ? -In11 Er10 In8 170.03(7) 2_556 . ? -In11 Er10 In8 110.18(3) 2 . ? -In1 Er10 In8 56.57(7) 2 . ? -In1 Er10 In8 92.25(7) 2_556 . ? -In8 Er10 In8 65.31(6) 1_556 . ? -In11 Er10 In6 74.88(5) 2_556 1_556 ? -In11 Er10 In6 111.70(7) 2 1_556 ? -In1 Er10 In6 167.66(9) 2 1_556 ? -In1 Er10 In6 113.28(4) 2_556 1_556 ? -In8 Er10 In6 78.22(6) 1_556 1_556 ? -In8 Er10 In6 111.69(8) . 1_556 ? -In11 Er10 In6 111.70(7) 2_556 . ? -In11 Er10 In6 74.88(5) 2 . ? -In1 Er10 In6 113.28(4) 2 . ? -In1 Er10 In6 167.66(9) 2_556 . ? -In8 Er10 In6 111.69(8) 1_556 . ? -In8 Er10 In6 78.22(6) . . ? -In6 Er10 In6 64.24(6) 1_556 . ? -In11 Er10 Er1 55.72(4) 2_556 2_556 ? -In11 Er10 Er1 55.72(4) 2 2_556 ? -In1 Er10 Er1 60.85(6) 2 2_556 ? -In1 Er10 Er1 60.85(6) 2_556 2_556 ? -In8 Er10 Er1 117.41(7) 1_556 2_556 ? -In8 Er10 Er1 117.41(7) . 2_556 ? -In6 Er10 Er1 130.59(6) 1_556 2_556 ? -In6 Er10 Er1 130.59(6) . 2_556 ? -In11 Er10 Er1 55.09(4) 2_556 6_665 ? -In11 Er10 Er1 55.09(4) 2 6_665 ? -In1 Er10 Er1 133.12(6) 2 6_665 ? -In1 Er10 Er1 133.12(6) 2_556 6_665 ? -In8 Er10 Er1 134.62(6) 1_556 6_665 ? -In8 Er10 Er1 134.62(6) . 6_665 ? -In6 Er10 Er1 56.93(5) 1_556 6_665 ? -In6 Er10 Er1 56.93(5) . 6_665 ? -Er1 Er10 Er1 90.31(6) 2_556 6_665 ? -In11 Er10 Er7 128.80(4) 2_556 . ? -In11 Er10 Er7 128.80(4) 2 . ? -In1 Er10 Er7 113.84(7) 2 . ? -In1 Er10 Er7 113.84(7) 2_556 . ? -In8 Er10 Er7 57.35(6) 1_556 . ? -In8 Er10 Er7 57.35(6) . . ? -In6 Er10 Er7 54.35(5) 1_556 . ? -In6 Er10 Er7 54.35(5) . . ? -Er1 Er10 Er7 173.29(7) 2_556 . ? -Er1 Er10 Er7 96.40(6) 6_665 . ? -In11 Er10 Er10 53.63(2) 2_556 1_556 ? -In11 Er10 Er10 126.37(2) 2 1_556 ? -In1 Er10 Er10 123.16(3) 2 1_556 ? -In1 Er10 Er10 56.84(3) 2_556 1_556 ? -In8 Er10 Er10 57.34(3) 1_556 1_556 ? -In8 Er10 Er10 122.66(3) . 1_556 ? -In6 Er10 Er10 57.88(3) 1_556 1_556 ? -In6 Er10 Er10 122.12(3) . 1_556 ? -Er1 Er10 Er10 90.000(1) 2_556 1_556 ? -Er1 Er10 Er10 90.0 6_665 1_556 ? -Er7 Er10 Er10 90.000(1) . 1_556 ? -Co1 Er11 Co1 75.94(13) 2_556 2 ? -Co1 Er11 In10 53.47(10) 2_556 1_556 ? -Co1 Er11 In10 96.06(10) 2 1_556 ? -Co1 Er11 In10 96.06(10) 2_556 . ? -Co1 Er11 In10 53.47(10) 2 . ? -In10 Er11 In10 69.45(7) 1_556 . ? -Co1 Er11 In1 58.58(10) 2_556 2_556 ? -Co1 Er11 In1 98.84(11) 2 2_556 ? -In10 Er11 In1 103.07(5) 1_556 2_556 ? -In10 Er11 In1 148.33(9) . 2_556 ? -Co1 Er11 In1 98.84(11) 2_556 2 ? -Co1 Er11 In1 58.58(10) 2 2 ? -In10 Er11 In1 148.33(9) 1_556 2 ? -In10 Er11 In1 103.07(5) . 2 ? -In1 Er11 In1 66.55(6) 2_556 2 ? -Co1 Er11 In8 148.53(12) 2_556 . ? -Co1 Er11 In8 101.41(8) 2 . ? -In10 Er11 In8 155.15(9) 1_556 . ? -In10 Er11 In8 107.51(5) . . ? -In1 Er11 In8 91.63(7) 2_556 . ? -In1 Er11 In8 56.23(7) 2 . ? -Co1 Er11 In8 101.41(8) 2_556 1_556 ? -Co1 Er11 In8 148.53(12) 2 1_556 ? -In10 Er11 In8 107.51(5) 1_556 1_556 ? -In10 Er11 In8 155.15(9) . 1_556 ? -In1 Er11 In8 56.23(7) 2_556 1_556 ? -In1 Er11 In8 91.63(7) 2 1_556 ? -In8 Er11 In8 64.34(6) . 1_556 ? -Co1 Er11 In7 97.40(9) 2_556 1_556 ? -Co1 Er11 In7 139.18(11) 2 1_556 ? -In10 Er11 In7 52.28(7) 1_556 1_556 ? -In10 Er11 In7 88.25(7) . 1_556 ? -In1 Er11 In7 111.95(4) 2_556 1_556 ? -In1 Er11 In7 159.04(9) 2 1_556 ? -In8 Er11 In7 103.73(7) . 1_556 ? -In8 Er11 In7 72.17(6) 1_556 1_556 ? -Co1 Er11 In7 139.18(11) 2_556 . ? -Co1 Er11 In7 97.40(9) 2 . ? -In10 Er11 In7 88.25(7) 1_556 . ? -In10 Er11 In7 52.28(7) . . ? -In1 Er11 In7 159.04(8) 2_556 . ? -In1 Er11 In7 111.95(4) 2 . ? -In8 Er11 In7 72.17(6) . . ? -In8 Er11 In7 103.73(7) 1_556 . ? -In7 Er11 In7 61.37(5) 1_556 . ? -Co1 Er11 Er11 52.03(7) 2_556 1_556 ? -Co1 Er11 Er11 127.97(7) 2 1_556 ? -In10 Er11 Er11 55.28(3) 1_556 1_556 ? -In10 Er11 Er11 124.72(3) . 1_556 ? -In1 Er11 Er11 56.73(3) 2_556 1_556 ? -In1 Er11 Er11 123.27(3) 2 1_556 ? -In8 Er11 Er11 122.17(3) . 1_556 ? -In8 Er11 Er11 57.83(3) 1_556 1_556 ? -In7 Er11 Er11 59.32(3) 1_556 1_556 ? -In7 Er11 Er11 120.68(3) . 1_556 ? -Co1 Er11 Er11 127.97(7) 2_556 1_554 ? -Co1 Er11 Er11 52.03(7) 2 1_554 ? -In10 Er11 Er11 124.72(3) 1_556 1_554 ? -In10 Er11 Er11 55.28(3) . 1_554 ? -In1 Er11 Er11 123.27(3) 2_556 1_554 ? -In1 Er11 Er11 56.73(3) 2 1_554 ? -In8 Er11 Er11 57.83(3) . 1_554 ? -In8 Er11 Er11 122.17(3) 1_556 1_554 ? -In7 Er11 Er11 120.68(3) 1_556 1_554 ? -In7 Er11 Er11 59.32(3) . 1_554 ? -Er11 Er11 Er11 180.00(11) 1_556 1_554 ? -In2 Er12 In2 65.95(5) 5_566 5_565 ? -In2 Er12 In2 114.05(5) 5_566 1_556 ? -In2 Er12 In2 180.00(5) 5_565 1_556 ? -In2 Er12 In2 180.00(5) 5_566 . ? -In2 Er12 In2 114.05(5) 5_565 . ? -In2 Er12 In2 65.95(5) 1_556 . ? -In2 Er12 In9 67.59(6) 5_566 6_666 ? -In2 Er12 In9 101.38(6) 5_565 6_666 ? -In2 Er12 In9 78.62(6) 1_556 6_666 ? -In2 Er12 In9 112.41(6) . 6_666 ? -In2 Er12 In9 112.41(6) 5_566 2_455 ? -In2 Er12 In9 78.62(6) 5_565 2_455 ? -In2 Er12 In9 101.38(6) 1_556 2_455 ? -In2 Er12 In9 67.59(6) . 2_455 ? -In9 Er12 In9 180.00(9) 6_666 2_455 ? -In2 Er12 In9 101.38(6) 5_566 6_665 ? -In2 Er12 In9 67.59(6) 5_565 6_665 ? -In2 Er12 In9 112.41(6) 1_556 6_665 ? -In2 Er12 In9 78.62(6) . 6_665 ? -In9 Er12 In9 64.22(5) 6_666 6_665 ? -In9 Er12 In9 115.78(5) 2_455 6_665 ? -In2 Er12 In9 78.62(6) 5_566 2_456 ? -In2 Er12 In9 112.41(6) 5_565 2_456 ? -In2 Er12 In9 67.59(6) 1_556 2_456 ? -In2 Er12 In9 101.38(6) . 2_456 ? -In9 Er12 In9 115.78(5) 6_666 2_456 ? -In9 Er12 In9 64.22(5) 2_455 2_456 ? -In9 Er12 In9 180.00(9) 6_665 2_456 ? -In2 Er12 Er12 57.03(3) 5_566 1_556 ? -In2 Er12 Er12 122.97(3) 5_565 1_556 ? -In2 Er12 Er12 57.03(3) 1_556 1_556 ? -In2 Er12 Er12 122.97(3) . 1_556 ? -In9 Er12 Er12 57.89(3) 6_666 1_556 ? -In9 Er12 Er12 122.11(3) 2_455 1_556 ? -In9 Er12 Er12 122.11(3) 6_665 1_556 ? -In9 Er12 Er12 57.89(3) 2_456 1_556 ? -In2 Er12 Er12 122.97(3) 5_566 1_554 ? -In2 Er12 Er12 57.03(3) 5_565 1_554 ? -In2 Er12 Er12 122.97(3) 1_556 1_554 ? -In2 Er12 Er12 57.03(3) . 1_554 ? -In9 Er12 Er12 122.11(3) 6_666 1_554 ? -In9 Er12 Er12 57.89(3) 2_455 1_554 ? -In9 Er12 Er12 57.89(3) 6_665 1_554 ? -In9 Er12 Er12 122.11(3) 2_456 1_554 ? -Er12 Er12 Er12 180.0 1_556 1_554 ? -In2 Er12 Er4 57.11(5) 5_566 5_566 ? -In2 Er12 Er4 57.11(5) 5_565 5_566 ? -In2 Er12 Er4 122.89(5) 1_556 5_566 ? -In2 Er12 Er4 122.89(5) . 5_566 ? -In9 Er12 Er4 124.70(5) 6_666 5_566 ? -In9 Er12 Er4 55.30(5) 2_455 5_566 ? -In9 Er12 Er4 124.70(5) 6_665 5_566 ? -In9 Er12 Er4 55.30(5) 2_456 5_566 ? -Er12 Er12 Er4 90.0 1_556 5_566 ? -Er12 Er12 Er4 90.0 1_554 5_566 ? -In2 Er12 Er4 122.89(5) 5_566 . ? -In2 Er12 Er4 122.89(5) 5_565 . ? -In2 Er12 Er4 57.11(5) 1_556 . ? -In2 Er12 Er4 57.11(5) . . ? -In9 Er12 Er4 55.30(5) 6_666 . ? -In9 Er12 Er4 124.70(5) 2_455 . ? -In9 Er12 Er4 55.30(5) 6_665 . ? -In9 Er12 Er4 124.70(5) 2_456 . ? -Er12 Er12 Er4 90.0 1_556 . ? -Er12 Er12 Er4 90.0 1_554 . ? -Er4 Er12 Er4 180.0 5_566 . ? -Co1 In1 In8 104.26(13) . 2_455 ? -Co1 In1 Er3 52.84(8) . . ? -In8 In1 Er3 133.88(7) 2_455 . ? -Co1 In1 Er3 52.84(8) . 1_554 ? -In8 In1 Er3 133.88(7) 2_455 1_554 ? -Er3 In1 Er3 68.86(7) . 1_554 ? -Co1 In1 Er11 54.89(9) . 2_456 ? -In8 In1 Er11 63.49(7) 2_455 2_456 ? -Er3 In1 Er11 71.53(6) . 2_456 ? -Er3 In1 Er11 107.67(8) 1_554 2_456 ? -Co1 In1 Er11 54.89(9) . 2_455 ? -In8 In1 Er11 63.49(7) 2_455 2_455 ? -Er3 In1 Er11 107.67(8) . 2_455 ? -Er3 In1 Er11 71.53(6) 1_554 2_455 ? -Er11 In1 Er11 66.55(6) 2_456 2_455 ? -Co1 In1 Er10 142.20(7) . 2_455 ? -In8 In1 Er10 62.43(7) 2_455 2_455 ? -Er3 In1 Er10 160.38(10) . 2_455 ? -Er3 In1 Er10 108.88(4) 1_554 2_455 ? -Er11 In1 Er10 125.91(9) 2_456 2_455 ? -Er11 In1 Er10 89.22(6) 2_455 2_455 ? -Co1 In1 Er10 142.20(7) . 2_456 ? -In8 In1 Er10 62.43(7) 2_455 2_456 ? -Er3 In1 Er10 108.88(4) . 2_456 ? -Er3 In1 Er10 160.38(10) 1_554 2_456 ? -Er11 In1 Er10 89.22(6) 2_456 2_456 ? -Er11 In1 Er10 125.91(9) 2_455 2_456 ? -Er10 In1 Er10 66.31(6) 2_455 2_456 ? -Co1 In1 Er1 118.69(11) . . ? -In8 In1 Er1 124.12(8) 2_455 . ? -Er3 In1 Er1 66.29(6) . . ? -Er3 In1 Er1 101.23(8) 1_554 . ? -Er11 In1 Er1 114.31(3) 2_456 . ? -Er11 In1 Er1 172.24(10) 2_455 . ? -Er10 In1 Er1 95.93(7) 2_455 . ? -Er10 In1 Er1 61.71(5) 2_456 . ? -Co1 In1 Er1 118.69(11) . 1_554 ? -In8 In1 Er1 124.12(8) 2_455 1_554 ? -Er3 In1 Er1 101.23(8) . 1_554 ? -Er3 In1 Er1 66.29(6) 1_554 1_554 ? -Er11 In1 Er1 172.24(10) 2_456 1_554 ? -Er11 In1 Er1 114.31(3) 2_455 1_554 ? -Er10 In1 Er1 61.71(5) 2_455 1_554 ? -Er10 In1 Er1 95.93(7) 2_456 1_554 ? -Er1 In1 Er1 63.71(6) . 1_554 ? -In10 In2 Er12 137.11(7) 2_455 . ? -In10 In2 Er12 137.11(7) 2_455 1_554 ? -Er12 In2 Er12 65.95(5) . 1_554 ? -In10 In2 Er4 121.17(9) 2_455 1_554 ? -Er12 In2 Er4 100.74(7) . 1_554 ? -Er12 In2 Er4 66.23(5) 1_554 1_554 ? -In10 In2 Er4 121.17(9) 2_455 . ? -Er12 In2 Er4 66.23(5) . . ? -Er12 In2 Er4 100.74(7) 1_554 . ? -Er4 In2 Er4 65.57(6) 1_554 . ? -In10 In2 Er9 60.52(7) 2_455 2_455 ? -Er12 In2 Er9 111.15(8) . 2_455 ? -Er12 In2 Er9 77.97(5) 1_554 2_455 ? -Er4 In2 Er9 115.63(3) 1_554 2_455 ? -Er4 In2 Er9 177.37(9) . 2_455 ? -In10 In2 Er9 60.52(7) 2_455 2_456 ? -Er12 In2 Er9 77.97(5) . 2_456 ? -Er12 In2 Er9 111.15(8) 1_554 2_456 ? -Er4 In2 Er9 177.37(9) 1_554 2_456 ? -Er4 In2 Er9 115.63(3) . 2_456 ? -Er9 In2 Er9 63.06(6) 2_455 2_456 ? -In10 In2 Er2 55.85(6) 2_455 1_554 ? -Er12 In2 Er2 161.90(9) . 1_554 ? -Er12 In2 Er2 114.66(3) 1_554 1_554 ? -Er4 In2 Er2 65.37(5) 1_554 1_554 ? -Er4 In2 Er2 96.54(8) . 1_554 ? -Er9 In2 Er2 86.08(5) 2_455 1_554 ? -Er9 In2 Er2 116.37(8) 2_456 1_554 ? -In10 In2 Er2 55.85(6) 2_455 . ? -Er12 In2 Er2 114.66(3) . . ? -Er12 In2 Er2 161.90(9) 1_554 . ? -Er4 In2 Er2 96.54(8) 1_554 . ? -Er4 In2 Er2 65.37(5) . . ? -Er9 In2 Er2 116.37(8) 2_455 . ? -Er9 In2 Er2 86.08(5) 2_456 . ? -Er2 In2 Er2 58.67(5) 1_554 . ? -Co1 In3 In5 104.23(13) . . ? -Co1 In3 Er3 52.88(8) . 1_554 ? -In5 In3 Er3 134.15(7) . 1_554 ? -Co1 In3 Er3 52.88(8) . . ? -In5 In3 Er3 134.15(7) . . ? -Er3 In3 Er3 68.40(6) 1_554 . ? -Co1 In3 Er2 54.37(8) . . ? -In5 In3 Er2 63.86(7) . . ? -Er3 In3 Er2 107.21(9) 1_554 . ? -Er3 In3 Er2 71.47(6) . . ? -Co1 In3 Er2 54.37(8) . 1_554 ? -In5 In3 Er2 63.86(7) . 1_554 ? -Er3 In3 Er2 71.47(6) 1_554 1_554 ? -Er3 In3 Er2 107.21(9) . 1_554 ? -Er2 In3 Er2 66.16(6) . 1_554 ? -Co1 In3 Er8 142.79(7) . 1_554 ? -In5 In3 Er8 62.71(7) . 1_554 ? -Er3 In3 Er8 109.27(4) 1_554 1_554 ? -Er3 In3 Er8 159.67(10) . 1_554 ? -Er2 In3 Er8 126.58(9) . 1_554 ? -Er2 In3 Er8 90.33(6) 1_554 1_554 ? -Co1 In3 Er8 142.79(7) . . ? -In5 In3 Er8 62.71(7) . . ? -Er3 In3 Er8 159.67(10) 1_554 . ? -Er3 In3 Er8 109.27(4) . . ? -Er2 In3 Er8 90.33(6) . . ? -Er2 In3 Er8 126.58(9) 1_554 . ? -Er8 In3 Er8 65.45(6) 1_554 . ? -Co1 In3 Er5 117.00(10) . 1_554 ? -In5 In3 Er5 125.91(8) . 1_554 ? -Er3 In3 Er5 64.64(5) 1_554 1_554 ? -Er3 In3 Er5 99.30(8) . 1_554 ? -Er2 In3 Er5 169.91(10) . 1_554 ? -Er2 In3 Er5 114.32(3) 1_554 1_554 ? -Er8 In3 Er5 63.25(5) 1_554 1_554 ? -Er8 In3 Er5 96.73(8) . 1_554 ? -Co1 In3 Er5 117.00(10) . . ? -In5 In3 Er5 125.91(8) . . ? -Er3 In3 Er5 99.30(8) 1_554 . ? -Er3 In3 Er5 64.64(5) . . ? -Er2 In3 Er5 114.32(3) . . ? -Er2 In3 Er5 169.91(10) 1_554 . ? -Er8 In3 Er5 96.73(8) 1_554 . ? -Er8 In3 Er5 63.25(5) . . ? -Er5 In3 Er5 63.29(5) 1_554 . ? -Co3 In4 In6 102.16(13) . 6_655 ? -Co3 In4 Er5 53.35(8) . 1_554 ? -In6 In4 Er5 133.23(7) 6_655 1_554 ? -Co3 In4 Er5 53.34(8) . . ? -In6 In4 Er5 133.23(7) 6_655 . ? -Er5 In4 Er5 68.46(6) 1_554 . ? -Co3 In4 Er1 140.65(7) . . ? -In6 In4 Er1 61.16(6) 6_655 . ? -Er5 In4 Er1 162.60(10) 1_554 . ? -Er5 In4 Er1 110.05(3) . . ? -Co3 In4 Er1 140.65(7) . 1_554 ? -In6 In4 Er1 61.16(6) 6_655 1_554 ? -Er5 In4 Er1 110.05(3) 1_554 1_554 ? -Er5 In4 Er1 162.60(10) . 1_554 ? -Er1 In4 Er1 65.83(6) . 1_554 ? -Co3 In4 Er6 54.30(9) . 1_554 ? -In6 In4 Er6 62.10(6) 6_655 1_554 ? -Er5 In4 Er6 72.08(6) 1_554 1_554 ? -Er5 In4 Er6 107.60(9) . 1_554 ? -Er1 In4 Er6 123.26(9) . 1_554 ? -Er1 In4 Er6 87.65(5) 1_554 1_554 ? -Co3 In4 Er6 54.30(9) . . ? -In6 In4 Er6 62.10(6) 6_655 . ? -Er5 In4 Er6 107.60(9) 1_554 . ? -Er5 In4 Er6 72.08(6) . . ? -Er1 In4 Er6 87.65(5) . . ? -Er1 In4 Er6 123.26(9) 1_554 . ? -Er6 In4 Er6 65.68(6) 1_554 . ? -Co3 In4 Er3 118.03(10) . 1_554 ? -In6 In4 Er3 126.23(8) 6_655 1_554 ? -Er5 In4 Er3 65.08(5) 1_554 1_554 ? -Er5 In4 Er3 100.08(8) . 1_554 ? -Er1 In4 Er3 98.94(8) . 1_554 ? -Er1 In4 Er3 65.11(5) 1_554 1_554 ? -Er6 In4 Er3 114.42(3) 1_554 1_554 ? -Er6 In4 Er3 171.24(10) . 1_554 ? -Co3 In4 Er3 118.03(10) . . ? -In6 In4 Er3 126.23(8) 6_655 . ? -Er5 In4 Er3 100.08(8) 1_554 . ? -Er5 In4 Er3 65.08(5) . . ? -Er1 In4 Er3 65.11(5) . . ? -Er1 In4 Er3 98.93(8) 1_554 . ? -Er6 In4 Er3 171.24(10) 1_554 . ? -Er6 In4 Er3 114.42(3) . . ? -Er3 In4 Er3 64.03(5) 1_554 . ? -Co2 In5 In3 177.78(14) . . ? -Co2 In5 Er7 52.02(8) . . ? -In3 In5 Er7 126.39(8) . . ? -Co2 In5 Er7 52.02(8) . 1_554 ? -In3 In5 Er7 126.39(8) . 1_554 ? -Er7 In5 Er7 67.57(6) . 1_554 ? -Co2 In5 Er4 52.32(8) . . ? -In3 In5 Er4 129.26(8) . . ? -Er7 In5 Er4 68.44(6) . . ? -Er7 In5 Er4 104.33(8) 1_554 . ? -Co2 In5 Er4 52.32(8) . 1_554 ? -In3 In5 Er4 129.26(8) . 1_554 ? -Er7 In5 Er4 104.33(8) . 1_554 ? -Er7 In5 Er4 68.44(6) 1_554 1_554 ? -Er4 In5 Er4 67.14(6) . 1_554 ? -Co2 In5 Er8 116.80(11) . 1_554 ? -In3 In5 Er8 61.43(6) . 1_554 ? -Er7 In5 Er8 100.09(8) . 1_554 ? -Er7 In5 Er8 65.23(6) 1_554 1_554 ? -Er4 In5 Er8 167.39(10) . 1_554 ? -Er4 In5 Er8 112.65(3) 1_554 1_554 ? -Co2 In5 Er8 116.80(11) . . ? -In3 In5 Er8 61.43(6) . . ? -Er7 In5 Er8 65.23(6) . . ? -Er7 In5 Er8 100.09(8) 1_554 . ? -Er4 In5 Er8 112.65(3) . . ? -Er4 In5 Er8 167.39(10) 1_554 . ? -Er8 In5 Er8 64.58(6) 1_554 . ? -Co2 In5 Er2 121.41(10) . . ? -In3 In5 Er2 60.35(6) . . ? -Er7 In5 Er2 113.66(3) . . ? -Er7 In5 Er2 171.46(10) 1_554 . ? -Er4 In5 Er2 69.32(6) . . ? -Er4 In5 Er2 103.37(8) 1_554 . ? -Er8 In5 Er2 121.78(8) 1_554 . ? -Er8 In5 Er2 87.83(6) . . ? -Co2 In5 Er2 121.40(10) . 1_554 ? -In3 In5 Er2 60.35(6) . 1_554 ? -Er7 In5 Er2 171.46(10) . 1_554 ? -Er7 In5 Er2 113.66(3) 1_554 1_554 ? -Er4 In5 Er2 103.37(8) . 1_554 ? -Er4 In5 Er2 69.32(6) 1_554 1_554 ? -Er8 In5 Er2 87.83(6) 1_554 1_554 ? -Er8 In5 Er2 121.78(8) . 1_554 ? -Er2 In5 Er2 63.79(6) . 1_554 ? -Co2 In6 In4 101.60(13) . 6_665 ? -Co2 In6 Er7 53.50(8) . 1_554 ? -In4 In6 Er7 132.90(7) 6_665 1_554 ? -Co2 In6 Er7 53.50(8) . . ? -In4 In6 Er7 132.90(7) 6_665 . ? -Er7 In6 Er7 68.67(6) 1_554 . ? -Co2 In6 Er1 140.67(7) . 6_665 ? -In4 In6 Er1 62.22(7) 6_665 6_665 ? -Er7 In6 Er1 162.02(10) 1_554 6_665 ? -Er7 In6 Er1 109.39(3) . 6_665 ? -Co2 In6 Er1 140.67(7) . 6_664 ? -In4 In6 Er1 62.22(7) 6_665 6_664 ? -Er7 In6 Er1 109.39(3) 1_554 6_664 ? -Er7 In6 Er1 162.02(10) . 6_664 ? -Er1 In6 Er1 66.57(6) 6_665 6_664 ? -Co2 In6 Er6 54.08(9) . 6_664 ? -In4 In6 Er6 61.80(6) 6_665 6_664 ? -Er7 In6 Er6 72.02(6) 1_554 6_664 ? -Er7 In6 Er6 107.54(8) . 6_664 ? -Er1 In6 Er6 124.03(9) 6_665 6_664 ? -Er1 In6 Er6 88.05(6) 6_664 6_664 ? -Co2 In6 Er6 54.08(9) . 6_665 ? -In4 In6 Er6 61.80(6) 6_665 6_665 ? -Er7 In6 Er6 107.54(8) 1_554 6_665 ? -Er7 In6 Er6 72.02(6) . 6_665 ? -Er1 In6 Er6 88.05(6) 6_665 6_665 ? -Er1 In6 Er6 124.03(9) 6_664 6_665 ? -Er6 In6 Er6 65.48(6) 6_664 6_665 ? -Co2 In6 Er10 119.28(11) . 1_554 ? -In4 In6 Er10 125.38(8) 6_665 1_554 ? -Er7 In6 Er10 66.10(6) 1_554 1_554 ? -Er7 In6 Er10 101.23(8) . 1_554 ? -Er1 In6 Er10 97.62(8) 6_665 1_554 ? -Er1 In6 Er10 63.19(6) 6_664 1_554 ? -Er6 In6 Er10 114.59(3) 6_664 1_554 ? -Er6 In6 Er10 172.42(10) 6_665 1_554 ? -Co2 In6 Er10 119.28(11) . . ? -In4 In6 Er10 125.38(8) 6_665 . ? -Er7 In6 Er10 101.23(8) 1_554 . ? -Er7 In6 Er10 66.11(6) . . ? -Er1 In6 Er10 63.19(6) 6_665 . ? -Er1 In6 Er10 97.62(8) 6_664 . ? -Er6 In6 Er10 172.42(10) 6_664 . ? -Er6 In6 Er10 114.59(3) 6_665 . ? -Er10 In6 Er10 64.24(6) 1_554 . ? -In10 In7 Co3 97.75(13) . . ? -In10 In7 Er5 129.55(8) . . ? -Co3 In7 Er5 52.61(8) . . ? -In10 In7 Er5 129.55(8) . 1_554 ? -Co3 In7 Er5 52.61(8) . 1_554 ? -Er5 In7 Er5 68.62(7) . 1_554 ? -In10 In7 Er8 129.33(8) . . ? -Co3 In7 Er8 117.78(11) . . ? -Er5 In7 Er8 65.57(6) . . ? -Er5 In7 Er8 101.07(8) 1_554 . ? -In10 In7 Er8 129.33(8) . 1_554 ? -Co3 In7 Er8 117.78(11) . 1_554 ? -Er5 In7 Er8 101.07(8) . 1_554 ? -Er5 In7 Er8 65.57(6) 1_554 1_554 ? -Er8 In7 Er8 64.99(6) . 1_554 ? -In10 In7 Er9 61.25(7) . 1_554 ? -Co3 In7 Er9 51.42(8) . 1_554 ? -Er5 In7 Er9 104.01(8) . 1_554 ? -Er5 In7 Er9 68.85(6) 1_554 1_554 ? -Er8 In7 Er9 168.17(10) . 1_554 ? -Er8 In7 Er9 113.84(3) 1_554 1_554 ? -In10 In7 Er9 61.25(7) . . ? -Co3 In7 Er9 51.41(8) . . ? -Er5 In7 Er9 68.85(6) . . ? -Er5 In7 Er9 104.01(8) 1_554 . ? -Er8 In7 Er9 113.84(3) . . ? -Er8 In7 Er9 168.17(10) 1_554 . ? -Er9 In7 Er9 64.65(6) 1_554 . ? -In10 In7 Er11 57.48(7) . 1_554 ? -Co3 In7 Er11 137.52(9) . 1_554 ? -Er5 In7 Er11 169.47(9) . 1_554 ? -Er5 In7 Er11 114.07(3) 1_554 1_554 ? -Er8 In7 Er11 103.97(8) . 1_554 ? -Er8 In7 Er11 72.13(6) 1_554 1_554 ? -Er9 In7 Er11 86.27(6) 1_554 1_554 ? -Er9 In7 Er11 118.73(9) . 1_554 ? -In10 In7 Er11 57.48(6) . . ? -Co3 In7 Er11 137.52(9) . . ? -Er5 In7 Er11 114.07(3) . . ? -Er5 In7 Er11 169.47(9) 1_554 . ? -Er8 In7 Er11 72.12(6) . . ? -Er8 In7 Er11 103.97(8) 1_554 . ? -Er9 In7 Er11 118.73(9) 1_554 . ? -Er9 In7 Er11 86.27(6) . . ? -Er11 In7 Er11 61.37(5) 1_554 . ? -In1 In8 Er8 134.13(7) 2 . ? -In1 In8 Er8 134.13(7) 2 1_554 ? -Er8 In8 Er8 66.02(6) . 1_554 ? -In1 In8 Er7 126.07(8) 2 1_554 ? -Er8 In8 Er7 99.52(8) . 1_554 ? -Er8 In8 Er7 64.95(6) 1_554 1_554 ? -In1 In8 Er7 126.07(8) 2 . ? -Er8 In8 Er7 64.95(6) . . ? -Er8 In8 Er7 99.52(8) 1_554 . ? -Er7 In8 Er7 65.42(6) 1_554 . ? -In1 In8 Er10 61.00(7) 2 1_554 ? -Er8 In8 Er10 162.41(10) . 1_554 ? -Er8 In8 Er10 111.43(3) 1_554 1_554 ? -Er7 In8 Er10 65.17(6) 1_554 1_554 ? -Er7 In8 Er10 99.40(8) . 1_554 ? -In1 In8 Er10 61.00(7) 2 . ? -Er8 In8 Er10 111.43(3) . . ? -Er8 In8 Er10 162.41(10) 1_554 . ? -Er7 In8 Er10 99.40(8) 1_554 . ? -Er7 In8 Er10 65.17(6) . . ? -Er10 In8 Er10 65.31(6) 1_554 . ? -In1 In8 Er11 60.28(6) 2 . ? -Er8 In8 Er11 74.60(6) . . ? -Er8 In8 Er11 108.34(8) 1_554 . ? -Er7 In8 Er11 172.76(10) 1_554 . ? -Er7 In8 Er11 114.62(3) . . ? -Er10 In8 Er11 121.28(9) 1_554 . ? -Er10 In8 Er11 86.82(6) . . ? -In1 In8 Er11 60.28(6) 2 1_554 ? -Er8 In8 Er11 108.34(8) . 1_554 ? -Er8 In8 Er11 74.60(6) 1_554 1_554 ? -Er7 In8 Er11 114.62(3) 1_554 1_554 ? -Er7 In8 Er11 172.76(10) . 1_554 ? -Er10 In8 Er11 86.82(6) 1_554 1_554 ? -Er10 In8 Er11 121.28(9) . 1_554 ? -Er11 In8 Er11 64.34(6) . 1_554 ? -Co3 In9 Co2 92.47(16) . 6_655 ? -Co3 In9 Er6 55.17(9) . . ? -Co2 In9 Er6 54.55(9) 6_655 . ? -Co3 In9 Er6 55.17(9) . 1_554 ? -Co2 In9 Er6 54.55(9) 6_655 1_554 ? -Er6 In9 Er6 67.36(6) . 1_554 ? -Co3 In9 Er9 53.29(9) . . ? -Co2 In9 Er9 127.32(10) 6_655 . ? -Er6 In9 Er9 72.78(6) . . ? -Er6 In9 Er9 108.45(9) 1_554 . ? -Co3 In9 Er9 53.29(9) . 1_554 ? -Co2 In9 Er9 127.32(10) 6_655 1_554 ? -Er6 In9 Er9 108.45(9) . 1_554 ? -Er6 In9 Er9 72.78(6) 1_554 1_554 ? -Er9 In9 Er9 67.05(6) . 1_554 ? -Co3 In9 Er4 126.86(10) . 6_654 ? -Co2 In9 Er4 52.82(8) 6_655 6_654 ? -Er6 In9 Er4 107.37(9) . 6_654 ? -Er6 In9 Er4 71.70(6) 1_554 6_654 ? -Er9 In9 Er4 179.83(11) . 6_654 ? -Er9 In9 Er4 112.96(3) 1_554 6_654 ? -Co3 In9 Er4 126.86(10) . 6_655 ? -Co2 In9 Er4 52.82(8) 6_655 6_655 ? -Er6 In9 Er4 71.70(6) . 6_655 ? -Er6 In9 Er4 107.37(9) 1_554 6_655 ? -Er9 In9 Er4 112.95(3) . 6_655 ? -Er9 In9 Er4 179.83(11) 1_554 6_655 ? -Er4 In9 Er4 67.04(6) 6_654 6_655 ? -Co3 In9 Er12 132.67(9) . 2_556 ? -Co2 In9 Er12 118.57(10) 6_655 2_556 ? -Er6 In9 Er12 113.56(2) . 2_556 ? -Er6 In9 Er12 171.62(9) 1_554 2_556 ? -Er9 In9 Er12 79.43(5) . 2_556 ? -Er9 In9 Er12 113.81(8) 1_554 2_556 ? -Er4 In9 Er12 100.43(8) 6_654 2_556 ? -Er4 In9 Er12 66.04(5) 6_655 2_556 ? -Co3 In9 Er12 132.67(9) . 2 ? -Co2 In9 Er12 118.57(10) 6_655 2 ? -Er6 In9 Er12 171.62(9) . 2 ? -Er6 In9 Er12 113.56(2) 1_554 2 ? -Er9 In9 Er12 113.81(8) . 2 ? -Er9 In9 Er12 79.43(5) 1_554 2 ? -Er4 In9 Er12 66.04(5) 6_654 2 ? -Er4 In9 Er12 100.43(8) 6_655 2 ? -Er12 In9 Er12 64.22(5) 2_556 2 ? -Co1 In10 In2 120.55(15) 2 2 ? -Co1 In10 In7 116.78(15) 2 . ? -In2 In10 In7 122.67(12) 2 . ? -Co1 In10 Er11 58.90(10) 2 1_554 ? -In2 In10 Er11 144.40(4) 2 1_554 ? -In7 In10 Er11 70.25(7) . 1_554 ? -Co1 In10 Er11 58.90(10) 2 . ? -In2 In10 Er11 144.40(4) 2 . ? -In7 In10 Er11 70.25(7) . . ? -Er11 In10 Er11 69.45(7) 1_554 . ? -Co1 In10 Er2 58.24(10) 2 2_556 ? -In2 In10 Er2 73.95(8) 2 2_556 ? -In7 In10 Er2 143.25(5) . 2_556 ? -Er11 In10 Er2 117.13(9) 1_554 2_556 ? -Er11 In10 Er2 78.92(6) . 2_556 ? -Co1 In10 Er2 58.24(10) 2 2 ? -In2 In10 Er2 73.95(8) 2 2 ? -In7 In10 Er2 143.25(5) . 2 ? -Er11 In10 Er2 78.92(6) 1_554 2 ? -Er11 In10 Er2 117.13(9) . 2 ? -Er2 In10 Er2 69.35(7) 2_556 2 ? -Co1 In10 Er9 146.17(3) 2 1_554 ? -In2 In10 Er9 67.47(7) 2 1_554 ? -In7 In10 Er9 65.49(7) . 1_554 ? -Er11 In10 Er9 94.82(5) 1_554 1_554 ? -Er11 In10 Er9 135.74(10) . 1_554 ? -Er2 In10 Er9 141.42(10) 2_556 1_554 ? -Er2 In10 Er9 98.64(5) 2 1_554 ? -Co1 In10 Er9 146.17(3) 2 . ? -In2 In10 Er9 67.47(7) 2 . ? -In7 In10 Er9 65.49(7) . . ? -Er11 In10 Er9 135.74(10) 1_554 . ? -Er11 In10 Er9 94.82(5) . . ? -Er2 In10 Er9 98.64(5) 2_556 . ? -Er2 In10 Er9 141.42(10) 2 . ? -Er9 In10 Er9 67.41(6) 1_554 . ? -In10 Co1 Er3 139.58(7) 2_455 . ? -In10 Co1 Er3 139.58(7) 2_455 1_554 ? -Er3 Co1 Er3 80.80(14) . 1_554 ? -In10 Co1 Er2 68.13(11) 2_455 . ? -Er3 Co1 Er2 83.95(9) . . ? -Er3 Co1 Er2 134.4(2) 1_554 . ? -In10 Co1 Er2 68.12(11) 2_455 1_554 ? -Er3 Co1 Er2 134.4(2) . 1_554 ? -Er3 Co1 Er2 83.95(9) 1_554 1_554 ? -Er2 Co1 Er2 76.77(13) . 1_554 ? -In10 Co1 Er11 67.64(12) 2_455 2_455 ? -Er3 Co1 Er11 132.45(18) . 2_455 ? -Er3 Co1 Er11 82.97(8) 1_554 2_455 ? -Er2 Co1 Er11 135.76(18) . 2_455 ? -Er2 Co1 Er11 87.27(8) 1_554 2_455 ? -In10 Co1 Er11 67.64(12) 2_455 2_456 ? -Er3 Co1 Er11 82.96(8) . 2_456 ? -Er3 Co1 Er11 132.45(18) 1_554 2_456 ? -Er2 Co1 Er11 87.27(8) . 2_456 ? -Er2 Co1 Er11 135.76(18) 1_554 2_456 ? -Er11 Co1 Er11 75.94(13) 2_455 2_456 ? -In10 Co1 In3 122.56(19) 2_455 . ? -Er3 Co1 In3 66.84(12) . . ? -Er3 Co1 In3 66.84(12) 1_554 . ? -Er2 Co1 In3 67.62(12) . . ? -Er2 Co1 In3 67.62(12) 1_554 . ? -Er11 Co1 In3 141.88(7) 2_455 . ? -Er11 Co1 In3 141.88(7) 2_456 . ? -In10 Co1 In1 120.8(2) 2_455 . ? -Er3 Co1 In1 66.01(11) . . ? -Er3 Co1 In1 66.01(11) 1_554 . ? -Er2 Co1 In1 141.55(6) . . ? -Er2 Co1 In1 141.55(6) 1_554 . ? -Er11 Co1 In1 66.54(11) 2_455 . ? -Er11 Co1 In1 66.54(11) 2_456 . ? -In3 Co1 In1 116.63(17) . . ? -Er7 Co2 Er7 80.67(14) . 1_554 ? -Er7 Co2 Er4 81.63(8) . . ? -Er7 Co2 Er4 133.26(19) 1_554 . ? -Er7 Co2 Er4 133.26(19) . 1_554 ? -Er7 Co2 Er4 81.63(8) 1_554 1_554 ? -Er4 Co2 Er4 79.85(14) . 1_554 ? -Er7 Co2 Er6 85.22(8) . 6_665 ? -Er7 Co2 Er6 136.5(2) 1_554 6_665 ? -Er4 Co2 Er6 84.12(8) . 6_665 ? -Er4 Co2 Er6 134.37(19) 1_554 6_665 ? -Er7 Co2 Er6 136.5(2) . 6_664 ? -Er7 Co2 Er6 85.22(8) 1_554 6_664 ? -Er4 Co2 Er6 134.37(19) . 6_664 ? -Er4 Co2 Er6 84.12(8) 1_554 6_664 ? -Er6 Co2 Er6 77.31(13) 6_665 6_664 ? -Er7 Co2 In6 67.29(12) . . ? -Er7 Co2 In6 67.28(12) 1_554 . ? -Er4 Co2 In6 139.98(7) . . ? -Er4 Co2 In6 139.99(7) 1_554 . ? -Er6 Co2 In6 69.28(12) 6_665 . ? -Er6 Co2 In6 69.28(12) 6_664 . ? -Er7 Co2 In9 139.62(7) . 6_665 ? -Er7 Co2 In9 139.62(7) 1_554 6_665 ? -Er4 Co2 In9 67.82(11) . 6_665 ? -Er4 Co2 In9 67.82(11) 1_554 6_665 ? -Er6 Co2 In9 66.56(11) 6_665 6_665 ? -Er6 Co2 In9 66.56(11) 6_664 6_665 ? -In6 Co2 In9 122.44(18) . 6_665 ? -Er7 Co2 In5 66.55(11) . . ? -Er7 Co2 In5 66.55(11) 1_554 . ? -Er4 Co2 In5 66.71(11) . . ? -Er4 Co2 In5 66.71(11) 1_554 . ? -Er6 Co2 In5 141.33(7) 6_665 . ? -Er6 Co2 In5 141.33(7) 6_664 . ? -In6 Co2 In5 118.09(18) . . ? -In9 Co2 In5 119.47(18) 6_665 . ? -Er5 Co3 Er5 80.19(14) . 1_554 ? -Er5 Co3 Er9 82.77(8) . . ? -Er5 Co3 Er9 134.16(19) 1_554 . ? -Er5 Co3 Er9 134.16(19) . 1_554 ? -Er5 Co3 Er9 82.77(8) 1_554 1_554 ? -Er9 Co3 Er9 79.36(14) . 1_554 ? -Er5 Co3 Er6 84.63(8) . . ? -Er5 Co3 Er6 134.8(2) 1_554 . ? -Er9 Co3 Er6 84.81(8) . . ? -Er9 Co3 Er6 134.53(19) 1_554 . ? -Er5 Co3 Er6 134.8(2) . 1_554 ? -Er5 Co3 Er6 84.63(8) 1_554 1_554 ? -Er9 Co3 Er6 134.53(19) . 1_554 ? -Er9 Co3 Er6 84.81(8) 1_554 1_554 ? -Er6 Co3 Er6 76.64(13) . 1_554 ? -Er5 Co3 In9 139.90(7) . . ? -Er5 Co3 In9 139.91(7) 1_554 . ? -Er9 Co3 In9 67.95(12) . . ? -Er9 Co3 In9 67.95(12) 1_554 . ? -Er6 Co3 In9 66.60(11) . . ? -Er6 Co3 In9 66.60(11) 1_554 . ? -Er5 Co3 In4 66.71(11) . . ? -Er5 Co3 In4 66.71(11) 1_554 . ? -Er9 Co3 In4 140.27(7) . . ? -Er9 Co3 In4 140.27(7) 1_554 . ? -Er6 Co3 In4 68.20(11) . . ? -Er6 Co3 In4 68.19(11) 1_554 . ? -In9 Co3 In4 121.33(18) . . ? -Er5 Co3 In7 65.22(11) . . ? -Er5 Co3 In7 65.22(11) 1_554 . ? -Er9 Co3 In7 68.98(12) . . ? -Er9 Co3 In7 68.98(12) 1_554 . ? -Er6 Co3 In7 141.61(6) . . ? -Er6 Co3 In7 141.61(6) 1_554 . ? -In9 Co3 In7 123.02(18) . . ? -In4 Co3 In7 115.65(17) . . ? -Er10 In11 Er10 180.00(8) 6_654 2_456 ? -Er10 In11 Er10 72.74(4) 6_654 6_655 ? -Er10 In11 Er10 107.26(4) 2_456 6_655 ? -Er10 In11 Er10 107.26(4) 6_654 2_455 ? -Er10 In11 Er10 72.74(4) 2_456 2_455 ? -Er10 In11 Er10 180.00(8) 6_655 2_455 ? -Er10 In11 Er1 68.86(4) 6_654 5 ? -Er10 In11 Er1 111.14(4) 2_456 5 ? -Er10 In11 Er1 109.89(4) 6_655 5 ? -Er10 In11 Er1 70.11(4) 2_455 5 ? -Er10 In11 Er1 109.89(4) 6_654 5_556 ? -Er10 In11 Er1 70.11(4) 2_456 5_556 ? -Er10 In11 Er1 68.86(4) 6_655 5_556 ? -Er10 In11 Er1 111.14(4) 2_455 5_556 ? -Er1 In11 Er1 72.44(4) 5 5_556 ? -Er10 In11 Er1 70.11(4) 6_654 1_554 ? -Er10 In11 Er1 109.89(4) 2_456 1_554 ? -Er10 In11 Er1 111.14(4) 6_655 1_554 ? -Er10 In11 Er1 68.86(4) 2_455 1_554 ? -Er1 In11 Er1 107.56(4) 5 1_554 ? -Er1 In11 Er1 180.00(8) 5_556 1_554 ? -Er10 In11 Er1 111.14(4) 6_654 . ? -Er10 In11 Er1 68.86(4) 2_456 . ? -Er10 In11 Er1 70.11(4) 6_655 . ? -Er10 In11 Er1 109.89(4) 2_455 . ? -Er1 In11 Er1 180.0 5 . ? -Er1 In11 Er1 107.56(4) 5_556 . ? -Er1 In11 Er1 72.44(4) 1_554 . ? - - -_refine_diff_density_max 4.133 -_refine_diff_density_min -4.870 -_refine_diff_density_rms 0.767 - -_shelx_res_file -; -TITL vsvbGdFeSi1_0ma_a.res in Pbam - Er23Co7In20.res - created by SHELXL-2019/1 at 09:07:07 on 24-Nov-2023 -CELL 0.71073 23.2033 28.3991 3.5306 90.000 90.000 90.000 -ZERR 2.00 0.0049 0.0050 0.0006 0.000 0.000 0.000 -LATT 1 -SYMM x+1/2, -y+1/2, -z -SYMM -x+1/2, y+1/2, -z -SYMM -x, -y, z -SFAC CO IN ER -UNIT 13.4215 40.5978 46 -LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! -TEMP 0.000 -omit 12 7 0 -omit 10 25 0 -omit 7 26 1 -omit 0 52 -ACTA -L.S. 4 -FMAP 2 -PLAN 5 -HTAB -BOND $H -eadp In11 Co4 -exyz In11 Co4 -CONF -WGHT 0.000000 621.943604 -FVAR 0.02880 0.27298 0.99700 0.98921 -ER1 3 0.077484 0.056519 0.500000 10.50000 0.01656 0.01001 = - 0.01611 0.00000 0.00000 0.00277 -ER2 3 0.085948 0.309468 0.500000 10.50000 0.01586 0.01035 = - 0.00965 0.00000 0.00000 -0.00186 -ER3 3 0.104558 0.179221 0.500000 10.50000 0.01343 0.00788 = - 0.01054 0.00000 0.00000 0.00096 -ER4 3 0.130931 0.435112 0.500000 10.50000 0.01301 0.00827 = - 0.00986 0.00000 0.00000 0.00153 -ER5 3 0.254322 0.170930 0.500000 10.50000 0.01358 0.00910 = - 0.00972 0.00000 0.00000 -0.00042 -ER6 3 0.270412 0.039092 0.500000 10.50000 0.01434 0.00940 = - 0.01042 0.00000 0.00000 0.00005 -ER7 3 0.283086 0.414099 0.500000 10.50000 0.01326 0.00795 = - 0.01113 0.00000 0.00000 -0.00096 -ER8 3 0.283318 0.291069 0.500000 10.50000 0.01781 0.00772 = - 0.01234 0.00000 0.00000 0.00029 -ER9 3 0.398893 0.121192 0.500000 10.50000 0.01437 0.01372 = - 0.01002 0.00000 0.00000 -0.00013 -ER10 3 0.432427 0.436157 0.500000 10.50000 0.01450 0.01437 = - 0.01746 0.00000 0.00000 0.00264 -ER11 3 0.453766 0.277718 0.500000 10.50000 0.01535 0.01155 = - 0.01004 0.00000 0.00000 0.00065 -ER12 3 0.000000 0.500000 0.500000 10.25000 0.01480 0.01190 = - 0.00967 0.00000 0.00000 0.00011 -IN1 2 0.005900 0.137671 0.000000 10.50000 0.01505 0.00800 = - 0.01485 0.00000 0.00000 0.00043 -IN2 2 0.018548 0.405387 0.000000 10.50000 0.01677 0.00927 = - 0.01937 0.00000 0.00000 -0.00324 -IN3 2 0.176557 0.249253 0.000000 10.50000 0.01411 0.00851 = - 0.01280 0.00000 0.00000 -0.00001 -IN4 2 0.181062 0.101905 0.000000 10.50000 0.01346 0.00635 = - 0.01377 0.00000 0.00000 0.00050 -IN5 2 0.193657 0.356717 0.000000 10.50000 0.01474 0.00698 = - 0.01445 0.00000 0.00000 0.00040 -IN6 2 0.334721 0.494729 0.000000 10.50000 0.01346 0.00812 = - 0.01684 0.00000 0.00000 -0.00027 -IN7 2 0.353698 0.212227 0.000000 10.50000 0.01403 0.01163 = - 0.01470 0.00000 0.00000 0.00173 -IN8 2 0.373780 0.351835 0.000000 10.50000 0.01368 0.01017 = - 0.01829 0.00000 0.00000 0.00101 -IN9 2 0.383780 0.028183 0.000000 10.50000 0.01486 0.01148 = - 0.01403 0.00000 0.00000 -0.00015 -IN10 2 0.475975 0.189880 0.000000 10.50000 0.01272 0.01030 = - 0.01852 0.00000 0.00000 0.00010 -CO1 1 0.049614 0.236839 0.000000 10.50000 0.01890 0.00314 = - 0.01335 0.00000 0.00000 0.00199 -CO2 1 0.215568 0.462223 0.000000 10.50000 0.01199 0.01115 = - 0.01158 0.00000 0.00000 0.00200 -CO3 1 0.307967 0.111515 0.000000 10.50000 0.01467 0.00982 = - 0.00824 0.00000 0.00000 0.00108 -IN11 2 0.000000 0.000000 0.000000 20.25000 0.02061 0.01253 = - 0.01875 0.00000 0.00000 -0.00248 -CO4 1 0.000000 0.000000 0.000000 -20.25000 0.02061 0.01253 = - 0.01875 0.00000 0.00000 -0.00248 - -HKLF 4 1 1 0 0 0 1 0 0 0 1 - - - - -REM vsvbGdFeSi1_0ma_a.res in Pbam -REM wR2 = 0.1204, GooF = S = 1.191, Restrained GooF = 1.191 for all data -REM R1 = 0.0622 for 2432 Fo > 4sig(Fo) and 0.0682 for all 2686 data -REM 156 parameters refined using 0 restraints - -END - -WGHT 0.0000 621.7769 - -REM No hydrogen bonds found for HTAB generation - 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