#------------------------------------------------------------------------------ #$Date: 2020-10-06 12:20:09 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257604 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240496.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7240496 loop_ _publ_author_name 'Huski\'c, Igor' 'Arhangelskis, Mihails' 'Fri\ 2\s(I)' _cod_data_source_file d0gc00454e1.cif _cod_data_source_block K3ScOx3 _cod_depositor_comments ;Adding full bibliography for 7240489--7240496.cif. Adding full bibliography for 7240489--7240496.cif. ; _cod_original_sg_symbol_Hall '-C 2yn' _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7240496 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL mo_IH29_0m_a.res in C2/c mo_IH29_0m_a.res created by SHELXL-2018/3 at 21:43:06 on 01-May-2018 REM Old TITL mo_IH29_0m in C2/c REM SHELXT solution in C2/c REM R1 0.054, Rweak 0.003, Alpha 0.017, Orientation as input REM Formula found by SHELXT: C3 O8 K2 CELL 0.71073 11.4151 12.6781 11.4093 90.000 111.900 90.000 ZERR 4.000 0.0008 0.0009 0.0008 0.000 0.002 0.000 LATT 7 SYMM -X, Y, 1/2-Z SFAC C O K SC H UNIT 24 64 12 4 32 TEMP 0 L.S. 10 BOND $H LIST 6 acta FMAP 2 PLAN 20 omit 2 0 0 omit 0 2 1 omit 1 1 4 omit 1 1 2 WGHT 0.025400 1.542100 FVAR 0.54034 SC1 4 0.500000 0.560585 0.750000 10.50000 0.00635 0.00412 = 0.00387 0.00000 0.00234 0.00000 K1 3 0.500000 0.234479 0.750000 10.50000 0.00969 0.00850 = 0.00867 0.00000 0.00401 0.00000 O1 2 0.466752 0.426283 0.612770 11.00000 0.01097 0.00623 = 0.00590 0.00009 0.00449 -0.00071 C1 1 0.480828 0.443797 0.510314 11.00000 0.00413 0.00617 = 0.00633 0.00053 0.00139 0.00091 O2 2 0.465477 0.380145 0.422075 11.00000 0.01179 0.00599 = 0.00609 -0.00084 0.00420 -0.00062 C2 1 0.257995 0.686732 0.657582 11.00000 0.00936 0.00988 = 0.00499 -0.00001 0.00341 0.00020 O3 2 0.305882 0.505970 0.706447 11.00000 0.00971 0.00811 = 0.01009 -0.00019 0.00368 -0.00056 C3 1 0.216985 0.572297 0.672309 11.00000 0.01007 0.01054 = 0.00530 -0.00169 0.00378 -0.00132 H3 5 0.730262 0.108115 0.385298 11.00000 0.02867 H4 5 0.662812 0.037562 0.316747 11.00000 0.04141 O4 2 0.375629 0.697289 0.681764 11.00000 0.00749 0.00828 = 0.00885 0.00235 0.00340 0.00060 O5 2 0.177682 0.757757 0.625959 11.00000 0.01034 0.01275 = 0.01703 0.00385 0.00620 0.00420 O7 2 0.312703 0.147097 0.535829 11.00000 0.01106 0.01237 = 0.01845 0.00228 0.00325 -0.00075 O6 2 0.104054 0.554057 0.653532 11.00000 0.00881 0.01457 = 0.01653 -0.00232 0.00601 -0.00229 H2 5 0.314415 0.081250 0.549154 11.00000 0.04214 K2 3 0.479084 0.165275 0.411747 11.00000 0.01277 0.00756 = 0.01106 0.00035 0.00508 -0.00035 H1 5 0.244317 0.158581 0.493604 11.00000 0.06019 O8 2 0.680342 0.065518 0.386637 11.00000 0.03381 0.01060 = 0.02114 -0.00197 0.01736 0.00100 HKLF 4 REM mo_IH29_0m_a.res in C2/c REM wR2 = 0.0478, GooF = S = 1.102, Restrained GooF = 1.102 for all data REM R1 = 0.0180 for 1719 Fo > 4sig(Fo) and 0.0184 for all 1741 data REM 135 parameters refined using 0 restraints END WGHT 0.0254 1.5421 REM Highest difference peak 0.626, deepest hole -0.367, 1-sigma level 0.059 Q1 1 0.5000 0.5000 0.5000 10.50000 0.05 0.63 Q2 1 0.2344 0.6296 0.6668 11.00000 0.05 0.43 Q3 1 0.4963 0.4317 0.5665 11.00000 0.05 0.26 Q4 1 0.4917 0.4129 0.3621 11.00000 0.05 0.23 Q5 1 0.3750 0.5283 0.7235 11.00000 0.05 0.22 Q6 1 0.4898 0.4759 0.6588 11.00000 0.05 0.21 Q7 1 0.4979 0.2668 0.4336 11.00000 0.05 0.19 Q8 1 0.3175 0.1374 0.4596 11.00000 0.05 0.19 Q9 1 0.4408 0.6509 0.7203 11.00000 0.05 0.17 Q10 1 0.1571 0.5604 0.6609 11.00000 0.05 0.16 Q11 1 0.4993 0.3875 0.7229 11.00000 0.05 0.16 Q12 1 0.4913 0.4081 0.4831 11.00000 0.05 0.16 Q13 1 0.3168 0.6939 0.6743 11.00000 0.05 0.16 Q14 1 0.3181 0.0103 0.5074 11.00000 0.05 0.15 Q15 1 0.0856 0.4962 0.6535 11.00000 0.05 0.15 Q16 1 0.3780 0.7210 0.5542 11.00000 0.05 0.14 Q17 1 0.3715 0.1690 0.5218 11.00000 0.05 0.14 Q18 1 0.4630 0.3563 0.5508 11.00000 0.05 0.14 Q19 1 0.2237 0.7276 0.6695 11.00000 0.05 0.14 Q20 1 0.1046 0.6096 0.6043 11.00000 0.05 0.14 ; _shelx_res_checksum 65835 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sc1 Sc 0.500000 0.56058(2) 0.750000 0.00465(8) Uani 1 2 d S T P . . K1 K 0.500000 0.23448(2) 0.750000 0.00878(9) Uani 1 2 d S T P . . O1 O 0.46675(7) 0.42628(6) 0.61277(7) 0.00731(15) Uani 1 1 d . . . . . C1 C 0.48083(9) 0.44380(7) 0.51031(10) 0.0057(2) Uani 1 1 d . . . . . O2 O 0.46548(7) 0.38015(6) 0.42208(7) 0.00771(15) Uani 1 1 d . . . . . C2 C 0.25800(10) 0.68673(9) 0.65758(9) 0.0079(2) Uani 1 1 d . . . . . O3 O 0.30588(7) 0.50597(6) 0.70645(7) 0.00931(16) Uani 1 1 d . . . . . C3 C 0.21698(10) 0.57230(9) 0.67231(10) 0.0084(2) Uani 1 1 d . . . . . H3 H 0.7303(19) 0.1081(15) 0.3853(19) 0.029(5) Uiso 1 1 d . . . . . H4 H 0.663(2) 0.0376(17) 0.317(2) 0.041(6) Uiso 1 1 d . . . . . O4 O 0.37563(7) 0.69729(6) 0.68176(7) 0.00811(15) Uani 1 1 d . . . . . O5 O 0.17768(8) 0.75776(7) 0.62596(8) 0.01306(17) Uani 1 1 d . . . . . O7 O 0.31270(9) 0.14710(7) 0.53583(9) 0.01461(17) Uani 1 1 d . . . . . O6 O 0.10405(8) 0.55406(6) 0.65353(8) 0.01293(17) Uani 1 1 d . . . . . H2 H 0.314(2) 0.0813(18) 0.549(2) 0.042(6) Uiso 1 1 d . . . . . K2 K 0.47908(2) 0.16527(2) 0.41175(2) 0.01028(8) Uani 1 1 d . . . . . H1 H 0.244(3) 0.159(2) 0.494(3) 0.060(8) Uiso 1 1 d . . . . . O8 O 0.68034(10) 0.06552(7) 0.38664(10) 0.0198(2) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sc1 0.00635(14) 0.00412(13) 0.00387(13) 0.000 0.00234(10) 0.000 K1 0.00969(15) 0.00850(16) 0.00867(15) 0.000 0.00401(12) 0.000 O1 0.0110(4) 0.0062(3) 0.0059(3) 0.0001(3) 0.0045(3) -0.0007(3) C1 0.0041(4) 0.0062(5) 0.0063(4) 0.0005(3) 0.0014(4) 0.0009(3) O2 0.0118(4) 0.0060(3) 0.0061(3) -0.0008(3) 0.0042(3) -0.0006(3) C2 0.0094(5) 0.0099(5) 0.0050(4) 0.0000(4) 0.0034(4) 0.0002(4) O3 0.0097(4) 0.0081(3) 0.0101(4) -0.0002(3) 0.0037(3) -0.0006(3) C3 0.0101(5) 0.0105(5) 0.0053(4) -0.0017(4) 0.0038(4) -0.0013(4) O4 0.0075(3) 0.0083(3) 0.0089(3) 0.0024(3) 0.0034(3) 0.0006(3) O5 0.0103(4) 0.0127(4) 0.0170(4) 0.0039(3) 0.0062(3) 0.0042(3) O7 0.0111(4) 0.0124(4) 0.0184(4) 0.0023(3) 0.0033(3) -0.0008(3) O6 0.0088(4) 0.0146(4) 0.0165(4) -0.0023(3) 0.0060(3) -0.0023(3) K2 0.01277(13) 0.00756(12) 0.01106(12) 0.00035(8) 0.00508(9) -0.00035(8) O8 0.0338(5) 0.0106(4) 0.0211(5) -0.0020(3) 0.0174(4) 0.0010(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O4 Sc1 O4 75.44(4) . 2_656 ? O4 Sc1 O3 142.73(3) . 2_656 ? O4 Sc1 O3 72.75(3) 2_656 2_656 ? O4 Sc1 O3 72.75(3) . . ? O4 Sc1 O3 142.73(3) 2_656 . ? O3 Sc1 O3 143.21(4) 2_656 . ? O4 Sc1 O1 139.95(3) . 2_656 ? O4 Sc1 O1 115.66(3) 2_656 2_656 ? O3 Sc1 O1 73.10(3) 2_656 2_656 ? O3 Sc1 O1 79.20(3) . 2_656 ? O4 Sc1 O1 115.66(3) . . ? O4 Sc1 O1 139.95(3) 2_656 . ? O3 Sc1 O1 79.20(3) 2_656 . ? O3 Sc1 O1 73.10(3) . . ? O1 Sc1 O1 81.50(4) 2_656 . ? O4 Sc1 O2 75.34(3) . 6_566 ? O4 Sc1 O2 74.29(3) 2_656 6_566 ? O3 Sc1 O2 113.27(3) 2_656 6_566 ? O3 Sc1 O2 79.27(3) . 6_566 ? O1 Sc1 O2 71.76(3) 2_656 6_566 ? O1 Sc1 O2 144.56(3) . 6_566 ? O4 Sc1 O2 74.29(3) . 5_666 ? O4 Sc1 O2 75.34(3) 2_656 5_666 ? O3 Sc1 O2 79.28(3) 2_656 5_666 ? O3 Sc1 O2 113.27(3) . 5_666 ? O1 Sc1 O2 144.56(3) 2_656 5_666 ? O1 Sc1 O2 71.76(3) . 5_666 ? O2 Sc1 O2 141.33(4) 6_566 5_666 ? O4 Sc1 K2 48.06(2) . 6_566 ? O4 Sc1 K2 44.62(2) 2_656 6_566 ? O3 Sc1 K2 113.60(2) 2_656 6_566 ? O3 Sc1 K2 98.64(2) . 6_566 ? O1 Sc1 K2 111.22(2) 2_656 6_566 ? O1 Sc1 K2 163.72(2) . 6_566 ? O2 Sc1 K2 41.47(2) 6_566 6_566 ? O2 Sc1 K2 99.88(2) 5_666 6_566 ? O4 Sc1 K2 44.62(2) . 5_666 ? O4 Sc1 K2 48.06(2) 2_656 5_666 ? O3 Sc1 K2 98.64(2) 2_656 5_666 ? O3 Sc1 K2 113.60(2) . 5_666 ? O1 Sc1 K2 163.72(2) 2_656 5_666 ? O1 Sc1 K2 111.22(2) . 5_666 ? O2 Sc1 K2 99.88(2) 6_566 5_666 ? O2 Sc1 K2 41.47(2) 5_666 5_666 ? K2 Sc1 K2 58.517(9) 6_566 5_666 ? O4 Sc1 K1 142.28(2) . . ? O4 Sc1 K1 142.28(2) 2_656 . ? O3 Sc1 K1 71.60(2) 2_656 . ? O3 Sc1 K1 71.61(2) . . ? O1 Sc1 K1 40.75(2) 2_656 . ? O1 Sc1 K1 40.75(2) . . ? O2 Sc1 K1 109.33(2) 6_566 . ? O2 Sc1 K1 109.33(2) 5_666 . ? K2 Sc1 K1 150.742(4) 6_566 . ? K2 Sc1 K1 150.742(4) 5_666 . ? O7 K1 O7 133.49(4) . 2_656 ? O7 K1 O1 87.49(2) . . ? O7 K1 O1 136.05(3) 2_656 . ? O7 K1 O1 136.05(3) . 2_656 ? O7 K1 O1 87.49(2) 2_656 2_656 ? O1 K1 O1 62.20(3) . 2_656 ? O7 K1 O5 93.43(3) . 3_545 ? O7 K1 O5 91.19(3) 2_656 3_545 ? O1 K1 O5 67.44(2) . 3_545 ? O1 K1 O5 102.05(2) 2_656 3_545 ? O7 K1 O5 91.19(3) . 4_546 ? O7 K1 O5 93.43(3) 2_656 4_546 ? O1 K1 O5 102.05(2) . 4_546 ? O1 K1 O5 67.44(2) 2_656 4_546 ? O5 K1 O5 168.27(4) 3_545 4_546 ? O7 K1 O6 74.85(3) . 4_546 ? O7 K1 O6 69.73(3) 2_656 4_546 ? O1 K1 O6 150.88(2) . 4_546 ? O1 K1 O6 116.40(2) 2_656 4_546 ? O5 K1 O6 135.30(3) 3_545 4_546 ? O5 K1 O6 56.39(2) 4_546 4_546 ? O7 K1 O6 69.73(3) . 3_545 ? O7 K1 O6 74.85(3) 2_656 3_545 ? O1 K1 O6 116.40(2) . 3_545 ? O1 K1 O6 150.88(2) 2_656 3_545 ? O5 K1 O6 56.39(2) 3_545 3_545 ? O5 K1 O6 135.30(3) 4_546 3_545 ? O6 K1 O6 79.33(3) 4_546 3_545 ? O7 K1 C2 75.10(3) . 4_546 ? O7 K1 C2 96.99(3) 2_656 4_546 ? O1 K1 C2 110.89(2) . 4_546 ? O1 K1 C2 86.39(2) 2_656 4_546 ? O5 K1 C2 168.53(2) 3_545 4_546 ? O5 K1 C2 19.09(2) 4_546 4_546 ? O6 K1 C2 42.63(2) 4_546 4_546 ? O6 K1 C2 118.15(3) 3_545 4_546 ? O7 K1 C2 96.99(3) . 3_545 ? O7 K1 C2 75.10(3) 2_656 3_545 ? O1 K1 C2 86.39(2) . 3_545 ? O1 K1 C2 110.89(2) 2_656 3_545 ? O5 K1 C2 19.09(2) 3_545 3_545 ? O5 K1 C2 168.53(2) 4_546 3_545 ? O6 K1 C2 118.15(3) 4_546 3_545 ? O6 K1 C2 42.63(2) 3_545 3_545 ? C2 K1 C2 160.26(4) 4_546 3_545 ? O7 K1 K2 45.554(19) . . ? O7 K1 K2 121.44(2) 2_656 . ? O1 K1 K2 72.486(16) . . ? O1 K1 K2 133.508(17) 2_656 . ? O5 K1 K2 47.881(18) 3_545 . ? O5 K1 K2 135.801(17) 4_546 . ? O6 K1 K2 108.044(19) 4_546 . ? O6 K1 K2 48.842(17) 3_545 . ? C2 K1 K2 120.654(17) 4_546 . ? C2 K1 K2 54.024(17) 3_545 . ? O7 K1 K2 121.44(2) . 2_656 ? O7 K1 K2 45.553(19) 2_656 2_656 ? O1 K1 K2 133.508(17) . 2_656 ? O1 K1 K2 72.486(16) 2_656 2_656 ? O5 K1 K2 135.800(17) 3_545 2_656 ? O5 K1 K2 47.881(18) 4_546 2_656 ? O6 K1 K2 48.842(17) 4_546 2_656 ? O6 K1 K2 108.044(18) 3_545 2_656 ? C2 K1 K2 54.025(17) 4_546 2_656 ? C2 K1 K2 120.654(17) 3_545 2_656 ? K2 K1 K2 153.843(12) . 2_656 ? C1 O1 Sc1 117.83(6) . . ? C1 O1 K1 128.79(6) . . ? Sc1 O1 K1 108.15(3) . . ? O2 C1 O1 127.32(9) . . ? O2 C1 C1 115.99(11) . 5_666 ? O1 C1 C1 116.69(11) . 5_666 ? C1 O2 Sc1 117.73(7) . 5_666 ? C1 O2 K2 133.21(7) . . ? Sc1 O2 K2 105.17(3) 5_666 . ? O5 C2 O4 126.36(10) . . ? O5 C2 C3 119.37(9) . . ? O4 C2 C3 114.27(9) . . ? O5 C2 K2 56.70(6) . 3_455 ? O4 C2 K2 141.22(7) . 3_455 ? C3 C2 K2 77.63(5) . 3_455 ? O5 C2 K1 49.71(5) . 3_455 ? O4 C2 K1 147.89(7) . 3_455 ? C3 C2 K1 79.00(5) . 3_455 ? K2 C2 K1 68.23(2) 3_455 3_455 ? C3 O3 Sc1 119.16(7) . . ? O6 C3 O3 126.15(10) . . ? O6 C3 C2 119.26(10) . . ? O3 C3 C2 114.56(9) . . ? O6 C3 K2 58.48(6) . 3_455 ? O3 C3 K2 142.00(7) . 3_455 ? C2 C3 K2 75.90(5) . 3_455 ? C2 O4 Sc1 119.02(7) . . ? C2 O4 K2 133.79(7) . 5_666 ? Sc1 O4 K2 102.97(3) . 5_666 ? C2 O4 K2 106.85(6) . 6_566 ? Sc1 O4 K2 99.04(3) . 6_566 ? K2 O4 K2 83.05(2) 5_666 6_566 ? C2 O5 K1 111.20(7) . 3_455 ? C2 O5 K2 102.31(7) . 3_455 ? K1 O5 K2 84.27(2) 3_455 3_455 ? K2 O7 K1 88.12(3) . . ? K2 O7 H2 101.5(15) . . ? K1 O7 H2 105.9(15) . . ? K2 O7 H1 113(2) . . ? K1 O7 H1 137.9(19) . . ? H2 O7 H1 105(2) . . ? C3 O6 K2 115.71(7) . 7_556 ? C3 O6 K2 100.39(7) . 3_455 ? K2 O6 K2 102.55(3) 7_556 3_455 ? C3 O6 K1 108.91(7) . 3_455 ? K2 O6 K1 133.27(3) 7_556 3_455 ? K2 O6 K1 81.82(2) 3_455 3_455 ? O8 K2 O2 122.00(3) . . ? O8 K2 O7 141.22(3) . . ? O2 K2 O7 90.00(3) . . ? O8 K2 O4 67.47(3) . 5_666 ? O2 K2 O4 57.40(2) . 5_666 ? O7 K2 O4 147.32(3) . 5_666 ? O8 K2 O5 81.45(3) . 3_545 ? O2 K2 O5 66.33(2) . 3_545 ? O7 K2 O5 94.17(3) . 3_545 ? O4 K2 O5 71.85(2) 5_666 3_545 ? O8 K2 O6 74.94(3) . 7_556 ? O2 K2 O6 159.13(3) . 7_556 ? O7 K2 O6 80.38(3) . 7_556 ? O4 K2 O6 130.98(2) 5_666 7_556 ? O5 K2 O6 132.42(2) 3_545 7_556 ? O8 K2 O6 75.18(3) . 3_545 ? O2 K2 O6 116.85(2) . 3_545 ? O7 K2 O6 70.53(3) . 3_545 ? O4 K2 O6 119.52(2) 5_666 3_545 ? O5 K2 O6 56.62(2) 3_545 3_545 ? O6 K2 O6 77.45(3) 7_556 3_545 ? O8 K2 O4 104.44(3) . 6_565 ? O2 K2 O4 56.56(2) . 6_565 ? O7 K2 O4 111.97(3) . 6_565 ? O4 K2 O4 54.28(3) 5_666 6_565 ? O5 K2 O4 115.63(2) 3_545 6_565 ? O6 K2 O4 110.05(2) 7_556 6_565 ? O6 K2 O4 172.25(2) 3_545 6_565 ? O8 K2 C2 63.58(3) . 3_545 ? O2 K2 C2 86.28(3) . 3_545 ? O7 K2 C2 101.30(3) . 3_545 ? O4 K2 C2 76.32(2) 5_666 3_545 ? O5 K2 C2 20.99(2) 3_545 3_545 ? O6 K2 C2 113.66(3) 7_556 3_545 ? O6 K2 C2 44.33(2) 3_545 3_545 ? O4 K2 C2 128.38(2) 6_565 3_545 ? O8 K2 C3 60.17(3) . 3_545 ? O2 K2 C3 110.32(3) . 3_545 ? O7 K2 C3 90.03(3) . 3_545 ? O4 K2 C3 98.71(2) 5_666 3_545 ? O5 K2 C3 44.21(2) 3_545 3_545 ? O6 K2 C3 88.32(3) 7_556 3_545 ? O6 K2 C3 21.13(2) 3_545 3_545 ? O4 K2 C3 152.95(2) 6_565 3_545 ? C2 K2 C3 26.47(2) 3_545 3_545 ? O8 K2 K1 117.88(2) . . ? O2 K2 K1 73.440(17) . . ? O7 K2 K1 46.323(19) . . ? O4 K2 K1 113.756(17) 5_666 . ? O5 K2 K1 47.845(17) 3_545 . ? O6 K2 K1 111.103(18) 7_556 . ? O6 K2 K1 49.340(17) 3_545 . ? O4 K2 K1 126.656(17) 6_565 . ? C2 K2 K1 57.750(18) 3_545 . ? C3 K2 K1 58.401(19) 3_545 . ? O8 K2 K2 59.67(2) . 2_655 ? O2 K2 K2 94.007(16) . 2_655 ? O7 K2 K2 146.55(2) . 2_655 ? O4 K2 K2 49.898(16) 5_666 2_655 ? O5 K2 K2 117.816(19) 3_545 2_655 ? O6 K2 K2 84.382(17) 7_556 2_655 ? O6 K2 K2 134.346(18) 3_545 2_655 ? O4 K2 K2 47.049(15) 6_565 2_655 ? C2 K2 K2 112.09(2) 3_545 2_655 ? C3 K2 K2 119.21(2) 3_545 2_655 ? K1 K2 K2 163.651(8) . 2_655 ? O8 K2 H3 14.0(4) . . ? O2 K2 H3 108.0(4) . . ? O7 K2 H3 150.6(4) . . ? O4 K2 H3 54.4(4) 5_666 . ? O5 K2 H3 73.3(4) 3_545 . ? O6 K2 H3 88.7(4) 7_556 . ? O6 K2 H3 80.6(4) 3_545 . ? O4 K2 H3 97.4(4) 6_565 . ? C2 K2 H3 58.5(4) 3_545 . ? C3 K2 H3 62.3(4) 3_545 . ? K1 K2 H3 115.9(4) . . ? K2 K2 H3 57.3(4) 2_655 . ? O8 K2 H2 126.6(4) . . ? O2 K2 H2 105.7(4) . . ? O7 K2 H2 15.8(4) . . ? O4 K2 H2 162.5(4) 5_666 . ? O5 K2 H2 98.4(4) 3_545 . ? O6 K2 H2 66.3(4) 7_556 . ? O6 K2 H2 61.9(4) 3_545 . ? O4 K2 H2 122.3(4) 6_565 . ? C2 K2 H2 99.9(4) 3_545 . ? C3 K2 H2 82.8(4) 3_545 . ? K1 K2 H2 52.3(4) . . ? K2 K2 H2 143.4(4) 2_655 . ? H3 K2 H2 137.9(6) . . ? K2 O8 H3 109.1(14) . . ? K2 O8 H4 112.9(15) . . ? H3 O8 H4 101(2) . . ? 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 Sc1 O4 2.1911(8) . ? Sc1 O4 2.1911(8) 2_656 ? Sc1 O3 2.1943(8) 2_656 ? Sc1 O3 2.1943(8) . ? Sc1 O1 2.2475(8) 2_656 ? Sc1 O1 2.2475(8) . ? Sc1 O2 2.2697(8) 6_566 ? Sc1 O2 2.2697(8) 5_666 ? Sc1 K2 3.9838(4) 6_566 ? Sc1 K2 3.9838(4) 5_666 ? Sc1 K1 4.1344(5) . ? K1 O7 2.8057(9) . ? K1 O7 2.8057(9) 2_656 ? K1 O1 2.8400(8) . ? K1 O1 2.8400(8) 2_656 ? K1 O5 2.8888(8) 3_545 ? K1 O5 2.8888(8) 4_546 ? K1 O6 2.9715(9) 4_546 ? K1 O6 2.9715(9) 3_545 ? K1 C2 3.5310(11) 4_546 ? K1 C2 3.5310(11) 3_545 ? K1 K2 3.8773(4) . ? K1 K2 3.8773(4) 2_656 ? O1 C1 1.2577(13) . ? C1 O2 1.2505(13) . ? C1 C1 1.5345(19) 5_666 ? O2 K2 2.7336(8) . ? C2 O5 1.2388(14) . ? C2 O4 1.2731(13) . ? C2 C3 1.5527(15) . ? C2 K2 3.3788(11) 3_455 ? O3 C3 1.2624(14) . ? C3 O6 1.2471(14) . ? C3 K2 3.4029(11) 3_455 ? O4 K2 2.8714(8) 5_666 ? O4 K2 3.0007(8) 6_566 ? O5 K2 2.8904(9) 3_455 ? O7 K2 2.7695(9) . ? O7 H2 0.85(2) . ? O7 H1 0.76(3) . ? O6 K2 2.9429(9) 7_556 ? O6 K2 2.9492(9) 3_455 ? K2 O8 2.7296(10) . ? K2 K2 3.8942(5) 2_655 ? K2 H3 3.08(2) . ? K2 H2 3.05(2) . ? O8 H3 0.79(2) . ? O8 H4 0.83(2) . ?