data_7051231 _journal_name_full 'New Journal of Chemistry' _journal_year 2000 _chemical_formula_sum 'C42 H70 B K N4 O3' _chemical_formula_moiety 'C30 H44 B K N4, 2(C4 H8 O), C4 H10 O' _chemical_formula_weight 728.952 _cell_length_a 11.064(3) _cell_length_b 18.385(6) _cell_length_c 11.155(3) _cell_angle_alpha 90 _cell_angle_beta 110.465(15) _cell_angle_gamma 90 _cell_volume 2125.8(12) _cell_formula_units_Z 2 _cell_measurement_temperature 105 _exptl_crystal_density_diffrn 1.139 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _diffrn_ambient_temperature 105 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_disorder_group _atom_site_disorder_assembly K1 K 0.09418(11) 0.6687 0.31971(12) 0.0264(5) Uani 1 0 . B2 B -0.1791(6) 0.6646(6) 0.4646(6) 0.0224(14) Uiso 1 0 . C3 C -0.0353(5) 0.6616(5) 0.5709(5) 0.022(2) Uani 1 0 . C4 C -0.0169(8) 0.5888(4) 0.6423(7) 0.024(3) Uani 1 0 . C5 C -0.1189(7) 0.5744(5) 0.7057(7) 0.028(3) Uani 1 0 . C6 C -0.2599(7) 0.5912(4) 0.6180(7) 0.025(3) Uani 1 0 . C7 C -0.2759(5) 0.6656(6) 0.5453(5) 0.027(2) Uani 1 0 . C8 C -0.2516(7) 0.7307(5) 0.6364(8) 0.032(3) Uani 1 0 . C9 C -0.1132(8) 0.7426(4) 0.7230(7) 0.030(3) Uani 1 0 . C10 C -0.0119(7) 0.7279(4) 0.6607(8) 0.029(3) Uani 1 0 . N11 N -0.1105(6) 0.7548(3) 0.3220(6) 0.023(2) Uani 1 0 . N12 N -0.1983(6) 0.7374(4) 0.3791(6) 0.020(2) Uani 1 0 . C13 C -0.3115(7) 0.7729(4) 0.3197(7) 0.0249(18) Uiso 1 0 . C14 C -0.2963(6) 0.8139(4) 0.2229(7) 0.020(2) Uani 1 0 . C15 C -0.3518(7) 0.8674(5) 0.1144(7) 0.031(3) Uani 1 0 . C16 C -0.2820(8) 0.9411(5) 0.1598(7) 0.036(3) Uani 1 0 . C17 C -0.1432(8) 0.9234(4) 0.1673(7) 0.034(3) Uani 1 0 . C18 C -0.1470(7) 0.8432(4) 0.1268(7) 0.0259(17) Uiso 1 0 . C19 C -0.1739(7) 0.8001(4) 0.2307(7) 0.0160(16) Uiso 1 0 . C20 C -0.2852(6) 0.8393(4) 0.0205(6) 0.027(3) Uani 1 0 . C21 C -0.3027(7) 0.8898(5) -0.0941(8) 0.038(3) Uani 1 0 . C22 C -0.3279(8) 0.7631(5) -0.0282(7) 0.035(3) Uani 1 0 . C23 C -0.0358(8) 0.8159(5) 0.0865(8) 0.037(3) Uani 1 0 . N24 N -0.1182(6) 0.5849(3) 0.3072(6) 0.0218(15) Uiso 1 0 . N25 N -0.2082(6) 0.6022(3) 0.3657(6) 0.0227(15) Uiso 1 0 . C26 C -0.3233(7) 0.5709(4) 0.3001(7) 0.026(3) Uani 1 0 . C27 C -0.3128(8) 0.5319(4) 0.1982(8) 0.0290(19) Uiso 1 0 . C28 C -0.3758(7) 0.4909(5) 0.0747(8) 0.036(3) Uani 1 0 . C29 C -0.3807(9) 0.5465(5) -0.0309(8) 0.047(4) Uani 1 0 . C30 C -0.2405(8) 0.5607(5) -0.0186(7) 0.039(3) Uani 1 0 . C31 C -0.1607(7) 0.5091(4) 0.0939(7) 0.0270(17) Uiso 1 0 . C32 C -0.1833(7) 0.5428(4) 0.2078(7) 0.025(3) Uani 1 0 . C33 C -0.2573(7) 0.4439(5) 0.0693(8) 0.037(3) Uani 1 0 . C34 C -0.2801(9) 0.4049(6) -0.0579(11) 0.064(5) Uani 1 0 . C35 C -0.2163(9) 0.3879(5) 0.1786(11) 0.053(4) Uani 1 0 . C36 C -0.0242(8) 0.4948(5) 0.1006(9) 0.037(3) Uani 1 0 . O37 O 0.2109(5) 0.6603(6) 0.1424(5) 0.071(3) Uani 1 0 . C38 C 0.1736(8) 0.6627(11) 0.0069(8) 0.088(5) Uani 1 0 . C39 C 0.2988(8) 0.6618(9) -0.0189(8) 0.086(5) Uani 1 0 . C40 C 0.3956(8) 0.6821(8) 0.0994(9) 0.067(4) Uani 1 0 . C41 C 0.3480(15) 0.6353(9) 0.1901(15) 0.025(4) Uiso 0.5 0 . C42 C 0.347(2) 0.6946(12) 0.198(2) 0.052(5) Uiso 0.5 0 . O43 O 0.2666(11) 0.7703(6) 0.4434(15) 0.185(9) Uani 1 0 . C44 C 0.3516(19) 0.8137(10) 0.3830(19) 0.138(6) Uiso 1 0 . C45 C 0.368(3) 0.8924(16) 0.472(3) 0.229(11) Uiso 1 0 . C46 C 0.223(3) 0.8906(18) 0.442(3) 0.227(12) Uiso 1 0 . C47 C 0.2154(16) 0.8291(11) 0.4962(17) 0.122(6) Uiso 1 0 . O48 O 0.2577(8) 0.5522(7) 0.4241(10) 0.128(6) Uani 1 0 . C49 C 0.369(2) 0.5750(12) 0.593(2) 0.177(8) Uiso 1 0 . C50 C 0.3779(10) 0.6696(10) 0.6477(10) 0.093(3) Uiso 1 0 . C51 C 0.175(2) 0.4976(12) 0.467(2) 0.057(5) Uiso 0.5 0 . C52 C 0.1991(16) 0.4425(10) 0.4549(16) 0.119(6) Uiso 1 0 . C53 C 0.330(2) 0.5015(14) 0.395(2) 0.077(7) Uiso 0.5 0 . H1 H 0.0238 0.6613 0.5244 0.0327 Uiso 1 0 . H2 H 0.0692 0.5871 0.7101 0.0417 Uiso 1 0 . H3 H -0.0158 0.5473 0.5868 0.0417 Uiso 1 0 . H4 H -0.0969 0.6019 0.7798 0.0456 Uiso 1 0 . H5 H -0.1133 0.5226 0.7289 0.0456 Uiso 1 0 . H6 H -0.3139 0.5912 0.6694 0.0484 Uiso 1 0 . H7 H -0.2917 0.5523 0.5554 0.0484 Uiso 1 0 . H8 H -0.3622 0.6666 0.4859 0.0395 Uiso 1 0 . H9 H -0.3055 0.7297 0.6868 0.0387 Uiso 1 0 . H10 H -0.2757 0.7756 0.5838 0.0387 Uiso 1 0 . H11 H -0.0972 0.7088 0.7945 0.0452 Uiso 1 0 . H12 H -0.1014 0.7905 0.7584 0.0452 Uiso 1 0 . H13 H -0.0106 0.7691 0.6062 0.0415 Uiso 1 0 . H14 H 0.0714 0.7224 0.7218 0.0415 Uiso 1 0 . H15 H -0.3893 0.7679 0.3393 0.0391 Uiso 1 0 . H16 H -0.4471 0.8697 0.0813 0.0446 Uiso 1 0 . H17 H -0.2846 0.9535 0.2442 0.0511 Uiso 1 0 . H18 H -0.3209 0.9791 0.1035 0.0511 Uiso 1 0 . H19 H -0.079 0.9298 0.2513 0.0492 Uiso 1 0 . H20 H -0.1163 0.9534 0.1095 0.0492 Uiso 1 0 . H21 H -0.2742 0.9375 -0.0626 0.0482 Uiso 1 0 . H22 H -0.3895 0.8912 -0.1477 0.0482 Uiso 1 0 . H23 H -0.2506 0.8733 -0.142 0.0482 Uiso 1 0 . H24 H -0.4148 0.7622 -0.0825 0.0459 Uiso 1 0 . H25 H -0.3156 0.7308 0.0423 0.0459 Uiso 1 0 . H26 H -0.2755 0.7444 -0.0759 0.0459 Uiso 1 0 . H27 H -0.0474 0.7657 0.0557 0.0501 Uiso 1 0 . H28 H 0.0461 0.8186 0.1529 0.0501 Uiso 1 0 . H29 H -0.0294 0.8443 0.0143 0.0501 Uiso 1 0 . H30 H -0.4011 0.5753 0.3197 0.0393 Uiso 1 0 . H31 H -0.4481 0.4638 0.0671 0.0492 Uiso 1 0 . H32 H -0.4248 0.5893 -0.0204 0.0557 Uiso 1 0 . H33 H -0.4326 0.5258 -0.1144 0.0557 Uiso 1 0 . H34 H -0.2147 0.6097 -0.0004 0.0522 Uiso 1 0 . H35 H -0.2235 0.5474 -0.0969 0.0522 Uiso 1 0 . H36 H -0.3442 0.367 -0.0716 0.0722 Uiso 1 0 . H37 H -0.201 0.3813 -0.0551 0.0722 Uiso 1 0 . H38 H -0.3063 0.4373 -0.1269 0.0722 Uiso 1 0 . H39 H -0.2804 0.3512 0.1644 0.0594 Uiso 1 0 . H40 H -0.2042 0.4116 0.2573 0.0594 Uiso 1 0 . H41 H -0.1374 0.3663 0.1809 0.0594 Uiso 1 0 . H42 H 0.0182 0.461 0.172 0.0499 Uiso 1 0 . H43 H 0.0252 0.538 0.1181 0.0499 Uiso 1 0 . H44 H -0.0212 0.4726 0.0255 0.0499 Uiso 1 0 . H45 H 0.1324 0.7113 -0.0233 0.1041 Uiso 1 0 . H46 H 0.1177 0.6274 -0.0371 0.1041 Uiso 1 0 . H47 H 0.3008 0.6951 -0.0859 0.0903 Uiso 1 0 . H48 H 0.314 0.6137 -0.0467 0.0903 Uiso 1 0 . H49 H 0.4338 0.7276 0.095 0.0812 Uiso 1 0 . H50 H 0.4702 0.6461 0.1191 0.0812 Uiso 1 0 . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K1 0.0173(14) 0.036(8) 0.027(2) -0.0014(9) 0.0091(5) 0.0004(10) C3 0.017(3) 0.035(9) 0.014(3) 0.006(4) 0.005(2) 0.003(4) C4 0.036(5) 0.026(7) 0.016(4) -0.007(3) 0.014(3) -0.007(3) C5 0.027(5) 0.036(9) 0.021(4) 0.001(3) 0.008(3) 0.000(3) C6 0.029(5) 0.039(10) 0.012(4) -0.006(4) 0.013(3) -0.004(3) C7 0.025(3) 0.037(9) 0.018(3) -0.005(5) 0.007(2) -0.008(5) C8 0.017(4) 0.049(12) 0.025(5) 0.007(4) 0.004(3) 0.012(4) C9 0.034(5) 0.035(9) 0.013(4) 0.004(4) -0.003(3) -0.005(3) C10 0.017(4) 0.036(9) 0.026(5) -0.001(3) -0.003(3) 0.010(3) N11 0.020(3) 0.029(7) 0.023(4) -0.007(2) 0.012(2) 0.002(3) N12 0.010(3) 0.032(8) 0.017(3) 0.000(2) 0.004(2) 0.000(3) C14 0.010(3) 0.025(7) 0.021(4) 0.003(3) 0.001(3) -0.003(3) C15 0.020(4) 0.040(10) 0.029(5) 0.003(3) 0.003(3) 0.007(4) C16 0.041(6) 0.037(10) 0.026(5) 0.007(4) 0.005(4) -0.005(4) C17 0.040(5) 0.030(8) 0.028(5) -0.006(4) 0.007(4) 0.000(3) C20 0.028(4) 0.030(8) 0.023(4) 0.008(3) 0.009(3) 0.013(3) C21 0.032(5) 0.050(12) 0.034(5) -0.000(4) 0.012(4) 0.011(4) C22 0.041(6) 0.040(10) 0.021(4) 0.005(4) 0.006(4) -0.005(4) C23 0.036(5) 0.039(10) 0.035(5) -0.001(4) 0.013(4) 0.018(4) C26 0.016(4) 0.032(8) 0.029(4) -0.000(3) 0.005(3) 0.006(3) C28 0.016(4) 0.044(11) 0.040(6) 0.003(3) 0.000(3) -0.024(4) C29 0.051(7) 0.062(15) 0.025(5) 0.027(5) 0.009(4) -0.004(4) C30 0.045(6) 0.048(12) 0.027(5) 0.015(4) 0.016(4) 0.007(4) C32 0.024(4) 0.026(7) 0.022(4) -0.001(3) 0.003(3) -0.002(3) C33 0.035(5) 0.033(9) 0.046(6) 0.005(4) 0.017(4) -0.013(4) C34 0.048(7) 0.068(17) 0.086(10) -0.006(5) 0.035(6) -0.037(6) C35 0.047(7) 0.022(7) 0.094(10) -0.006(4) 0.029(6) 0.005(5) C36 0.032(5) 0.039(10) 0.046(6) 0.001(4) 0.020(4) -0.017(4) O37 0.029(3) 0.15(3) 0.033(4) -0.002(5) 0.014(2) -0.001(6) C38 0.032(5) 0.19(4) 0.040(5) -0.008(9) 0.012(4) 0.005(10) C39 0.044(6) 0.16(4) 0.061(7) -0.027(8) 0.031(4) -0.071(9) C40 0.031(5) 0.11(3) 0.055(7) -0.005(6) 0.009(4) -0.004(6) O43 0.152(15) 0.14(3) 0.35(3) -0.137(8) 0.193(12) -0.193(12) O48 0.072(8) 0.22(5) 0.120(11) 0.059(7) 0.074(6) 0.124(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O37 C38 1.421(9) . . no O37 C41 1.494(16) . . no O37 C42 1.55(2) . . no O43 C44 1.56(2) . . no O43 C47 1.439(19) . . no O48 C49 1.90(2) . . no O48 C51 1.55(2) . . no O48 C53 1.34(3) . . no N11 N12 1.372(8) . . no N11 C19 1.312(9) . . no N12 C13 1.361(9) . . no N12 B2 1.613(11) . . no N24 N25 1.405(9) . . no N24 C32 1.338(9) . . no N25 C26 1.355(9) . . no N25 B2 1.546(11) . . no C3 C4 1.535(11) . . no C3 C10 1.542(11) . . no C3 B2 1.619(8) . . no C3 H1 0.966(5) . . no C4 C5 1.550(11) . . no C4 H2 0.989(8) . . no C4 H3 0.984(7) . . no C5 C6 1.556(11) . . no C5 H4 0.926(8) . . no C5 H5 0.982(8) . . no C6 C7 1.568(12) . . no C6 H6 0.962(7) . . no C6 H7 0.975(8) . . no C7 C8 1.532(12) . . no C7 B2 1.622(8) . . no C7 H8 0.954(5) . . no C8 C9 1.514(11) . . no C8 H9 0.953(9) . . no C8 H10 0.993(8) . . no C9 C10 1.534(12) . . no C9 H11 0.978(8) . . no C9 H12 0.954(8) . . no C10 H13 0.974(8) . . no C10 H14 0.941(7) . . no C13 C14 1.375(11) . . no C13 H15 0.964(8) . . no C14 C15 1.513(11) . . no C14 C19 1.351(9) . . no C15 C16 1.553(11) . . no C15 C20 1.565(10) . . no C15 H16 0.988(7) . . no C16 C17 1.543(11) . . no C16 H17 0.979(8) . . no C16 H18 0.938(8) . . no C17 C18 1.538(10) . . no C17 H19 0.965(7) . . no C17 H20 0.970(7) . . no C18 C19 1.517(10) . . no C18 C20 1.575(10) . . no C18 C23 1.534(11) . . no C20 C21 1.537(10) . . no C20 C22 1.516(11) . . no C21 H21 0.957(9) . . no C21 H22 0.938(8) . . no C21 H23 0.962(8) . . no C22 H24 0.940(8) . . no C22 H25 0.957(8) . . no C22 H26 0.977(8) . . no C23 H27 0.977(9) . . no C23 H28 0.950(8) . . no C23 H29 0.984(8) . . no C26 C27 1.383(11) . . no C26 H30 0.961(8) . . no C27 C28 1.511(11) . . no C27 C32 1.413(11) . . no C28 C29 1.546(13) . . no C28 C33 1.589(10) . . no C28 H31 0.921(8) . . no C29 C30 1.532(11) . . no C29 H32 0.954(8) . . no C29 H33 0.984(8) . . no C30 C31 1.575(10) . . no C30 H34 0.945(9) . . no C30 H35 0.986(7) . . no C31 C32 1.511(10) . . no C31 C33 1.565(10) . . no C31 C36 1.508(11) . . no C33 C34 1.530(12) . . no C33 C35 1.539(13) . . no C34 H36 0.968(10) . . no C34 H37 0.967(9) . . no C34 H38 0.935(12) . . no C35 H39 0.951(9) . . no C35 H40 0.947(11) . . no C35 H41 0.950(9) . . no C36 H42 0.990(9) . . no C36 H43 0.946(8) . . no C36 H44 0.943(8) . . no C38 C39 1.510(10) . . no C38 H45 1.006(19) . . no C38 H46 0.911(15) . . no C39 C40 1.429(12) . . no C39 H47 0.973(15) . . no C39 H48 0.970(15) . . no C40 C41 1.554(19) . . no C40 C42 1.40(2) . . no C40 H49 0.946(13) . . no C40 H50 1.020(11) . . no C41 C42 1.095(18) . . no C44 C45 1.73(3) . . no C45 C46 1.53(3) . . no C46 C47 1.30(3) . . no C49 C50 1.83(3) . . no C51 C52 1.07(2) . . no