#------------------------------------------------------------------------------ #$Date: 2020-04-30 23:52:40 +0300 (Thu, 30 Apr 2020) $ #$Revision: 251331 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557966.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_1557966 loop_ _publ_author_name 'Wang, Yang' 'Zhou, Chulu' 'Cheng, Jianhua' _publ_section_title ; Binuclear Scandium Initiators for the Syndiospecific Triblock Copolymerization of Styrene with \e-Caprolactone ; _journal_name_full Macromolecules _journal_paper_doi 10.1021/acs.macromol.9b02602 _journal_year 2020 _chemical_formula_moiety 'C50 H80 Cl2 N2 O2 Sc2 Si2' _chemical_formula_sum 'C50 H80 Cl2 N2 O2 Sc2 Si2' _chemical_formula_weight 958.16 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _atom_sites_solution_secondary iterative _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 79.750(3) _cell_angle_beta 89.746(2) _cell_angle_gamma 77.906(3) _cell_formula_units_Z 2 _cell_length_a 11.2926(14) _cell_length_b 14.8104(18) _cell_length_c 16.260(2) _cell_measurement_reflns_used 1143 _cell_measurement_temperature 193(2) _cell_measurement_theta_max 22.55 _cell_measurement_theta_min 2.28 _cell_volume 2615.1(6) _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 2014)' _computing_publication_material 'WinGX publication routines (Farrugia, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SUPERFLIP (Palatinus & Chapuis,2007)' _diffrn_ambient_temperature 193(2) _diffrn_measured_fraction_theta_full 0.978 _diffrn_measured_fraction_theta_max 0.978 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0596 _diffrn_reflns_av_unetI/netI 0.1498 _diffrn_reflns_Laue_measured_fraction_full 0.978 _diffrn_reflns_Laue_measured_fraction_max 0.978 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 13538 _diffrn_reflns_point_group_measured_fraction_full 0.978 _diffrn_reflns_point_group_measured_fraction_max 0.978 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 1.273 _exptl_absorpt_coefficient_mu 0.446 _exptl_absorpt_correction_T_max 0.935 _exptl_absorpt_correction_T_min 0.911 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'Sheldrick, G. M. SADABS, Version 2.10; Bruker AXS, Inc.: Madison, WI 2003.' _exptl_crystal_colour Pale-Yellow _exptl_crystal_density_diffrn 1.217 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Fragment _exptl_crystal_F_000 1028 _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.150 _refine_diff_density_max 0.616 _refine_diff_density_min -0.600 _refine_diff_density_rms 0.086 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.986 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 535 _refine_ls_number_reflns 9011 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.014 _refine_ls_R_factor_all 0.1509 _refine_ls_R_factor_gt 0.0770 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0794P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1594 _refine_ls_wR_factor_ref 0.1995 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4845 _reflns_number_total 9011 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ma9b02602_si_002.cif _cod_data_source_block D230 _cod_database_code 1557966 _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_estimated_absorpt_t_min 0.912 _shelx_estimated_absorpt_t_max 0.936 _shelx_res_file ; TITL 001 in P-1 shelx.res created by SHELXL-2018/3 at 17:03:00 on 17-Aug-2019 CELL 0.71073 11.2926 14.8104 16.2597 79.750 89.746 77.906 ZERR 2.00 0.0014 0.0018 0.0020 0.003 0.002 0.003 LATT 1 SFAC C H N O CL SC SI UNIT 100 160 4 4 4 4 4 MERG 2 OMIT -2.00 50.00 OMIT 1 -5 3 OMIT 1 -4 4 OMIT 1 -7 3 OMIT 0 -1 1 OMIT 1 -4 3 OMIT -7 2 15 OMIT 1 -6 3 OMIT 8 12 8 OMIT 2 -9 5 OMIT 7 -11 1 OMIT 1 -8 3 OMIT 2 3 2 OMIT -6 1 11 OMIT -3 -4 7 OMIT 1 -7 2 OMIT 4 2 2 OMIT 3 -10 9 OMIT -7 1 14 OMIT 2 -10 5 OMIT 1 -5 4 OMIT -1 -7 3 OMIT -3 1 5 OMIT -6 5 15 OMIT -1 -5 4 OMIT 5 0 3 OMIT -3 2 0 OMIT 4 2 6 OMIT -9 3 5 OMIT 5 2 0 OMIT 3 -5 5 OMIT -1 -2 3 OMIT 4 3 3 OMIT -4 1 3 OMIT -3 -10 12 OMIT -13 -7 1 OMIT 1 -4 5 OMIT -4 -1 3 OMIT 3 2 8 OMIT 7 6 5 OMIT 1 0 3 OMIT -2 -2 3 OMIT 2 8 0 OMIT -4 5 11 OMIT 9 10 7 OMIT 2 -8 6 OMIT -5 3 4 OMIT 1 1 6 OMIT 2 5 1 OMIT 5 2 4 EADP C21 C22 DFIX 2.200 0.010 H45A H50C FMAP 2 PLAN 5 SIZE 0.150 0.180 0.210 ACTA L.S. 10 TEMP -80.00 WGHT 0.079400 FVAR 0.26903 C1 1 1.339793 0.848150 0.800468 11.00000 0.02319 0.03376 = 0.02571 -0.00318 0.00130 -0.00988 AFIX 23 H1A 2 1.357580 0.911805 0.790604 11.00000 -1.20000 H1B 2 1.408429 0.804498 0.780964 11.00000 -1.20000 AFIX 0 C2 1 1.225484 0.848635 0.755255 11.00000 0.02549 0.01941 = 0.02308 0.00138 -0.00196 -0.00379 C4 1 1.218347 0.816382 0.680328 11.00000 0.02637 0.03723 = 0.02460 -0.00497 0.00392 -0.01058 AFIX 43 H4 2 1.290769 0.793303 0.653891 11.00000 -1.20000 AFIX 0 C5 1 1.106775 0.817440 0.643594 11.00000 0.03358 0.03567 = 0.02170 -0.00419 -0.00651 -0.00857 AFIX 43 H5 2 1.105719 0.794055 0.592915 11.00000 -1.20000 AFIX 0 C6 1 0.997215 0.851103 0.677708 11.00000 0.02998 0.03251 = 0.02112 -0.00191 -0.00075 -0.01229 C7 1 1.005549 0.882618 0.754367 11.00000 0.02564 0.03198 = 0.02677 -0.00489 -0.00132 -0.00283 AFIX 43 H7 2 0.933031 0.906476 0.780333 11.00000 -1.20000 AFIX 0 C8 1 1.115292 0.879840 0.792555 11.00000 0.02752 0.02684 = 0.02012 -0.00597 -0.00334 -0.00562 C9 1 1.017835 0.897347 0.925349 11.00000 0.02321 0.05043 = 0.02974 -0.01690 0.00262 -0.00799 AFIX 33 H9A 2 1.029000 0.915652 0.979351 11.00000 -1.50000 H9B 2 0.945416 0.938498 0.895891 11.00000 -1.50000 H9C 2 1.008029 0.832145 0.934555 11.00000 -1.50000 AFIX 0 C10 1 1.136082 1.006652 0.862650 11.00000 0.04082 0.03039 = 0.03354 -0.00767 -0.00832 -0.00806 AFIX 33 H10A 2 1.142598 1.024518 0.917397 11.00000 -1.50000 H10B 2 1.208631 1.014385 0.831211 11.00000 -1.50000 H10C 2 1.064274 1.046796 0.831625 11.00000 -1.50000 AFIX 0 C11 1 0.878327 0.854610 0.638792 11.00000 0.03366 0.03151 = 0.02318 -0.00896 -0.00153 -0.01116 C12 1 0.776547 0.846775 0.685391 11.00000 0.02902 0.05984 = 0.02282 -0.01352 0.00274 -0.01696 AFIX 43 H12 2 0.783477 0.837878 0.744632 11.00000 -1.20000 AFIX 0 C13 1 0.665755 0.851573 0.647904 11.00000 0.03505 0.04558 = 0.02792 -0.01321 0.00304 -0.01217 AFIX 43 H13 2 0.597872 0.847998 0.682108 11.00000 -1.20000 AFIX 0 C14 1 0.649396 0.861629 0.560347 11.00000 0.02928 0.02345 = 0.02634 -0.01011 0.00021 -0.00687 C15 1 0.753670 0.866323 0.514782 11.00000 0.03172 0.02962 = 0.02273 -0.00792 -0.00163 -0.00873 C16 1 0.865179 0.865114 0.551814 11.00000 0.02509 0.03533 = 0.02736 -0.00867 0.00408 -0.01300 AFIX 43 H16 2 0.932667 0.871454 0.517845 11.00000 -1.20000 AFIX 0 C17 1 0.536433 0.860282 0.516952 11.00000 0.02054 0.02924 = 0.02925 -0.00867 -0.00159 -0.00552 AFIX 23 H17A 2 0.492481 0.925236 0.494737 11.00000 -1.20000 H17B 2 0.483617 0.829360 0.556217 11.00000 -1.20000 AFIX 0 C18 1 0.851917 0.842384 0.382195 11.00000 0.02271 0.06540 = 0.02841 -0.01516 0.00341 -0.01357 AFIX 33 H18A 2 0.834739 0.848560 0.322190 11.00000 -1.50000 H18B 2 0.908912 0.881758 0.390727 11.00000 -1.50000 H18C 2 0.887591 0.776673 0.405730 11.00000 -1.50000 AFIX 0 C19 1 0.686711 0.971177 0.384995 11.00000 0.05566 0.03437 = 0.03109 -0.00341 0.00000 -0.01420 AFIX 33 H19A 2 0.676380 0.975279 0.324538 11.00000 -1.50000 H19B 2 0.607893 0.992338 0.408583 11.00000 -1.50000 H19C 2 0.741825 1.011123 0.395790 11.00000 -1.50000 AFIX 0 C20 1 1.571541 0.867384 0.890793 11.00000 0.04074 0.09271 = 0.03426 -0.00228 -0.00770 -0.03510 AFIX 23 H20A 2 1.533893 0.930703 0.859861 11.00000 -1.20000 H20B 2 1.585414 0.823348 0.850794 11.00000 -1.20000 AFIX 0 C21 1 1.688181 0.869190 0.932018 11.00000 0.05070 0.14657 = 0.05375 -0.00710 -0.01125 -0.05168 AFIX 23 H21A 2 1.752385 0.815737 0.922327 11.00000 -1.20000 H21B 2 1.714368 0.928413 0.910129 11.00000 -1.20000 AFIX 0 C22 1 1.663717 0.862059 1.021540 11.00000 0.05070 0.14657 = 0.05375 -0.00710 -0.01125 -0.05168 AFIX 23 H22A 2 1.727553 0.813004 1.054500 11.00000 -1.20000 H22B 2 1.664989 0.922563 1.039023 11.00000 -1.20000 AFIX 0 C23 1 1.548036 0.838964 1.037405 11.00000 0.04155 0.07493 = 0.04030 -0.01493 -0.01502 -0.02370 AFIX 23 H23A 2 1.496048 0.886614 1.064965 11.00000 -1.20000 H23B 2 1.557475 0.776909 1.074362 11.00000 -1.20000 AFIX 0 C24 1 1.232596 0.660651 1.003744 11.00000 0.03551 0.02574 = 0.02617 -0.00859 0.01106 -0.00634 C25 1 1.352687 0.650120 1.038469 11.00000 0.03816 0.02836 = 0.02905 0.00028 -0.00388 -0.00698 C26 1 1.436532 0.636407 0.975903 11.00000 0.02668 0.02720 = 0.04726 -0.00053 0.00582 -0.00570 C27 1 1.371830 0.638708 0.900577 11.00000 0.04191 0.02212 = 0.03183 0.00135 0.01321 -0.01082 C28 1 1.247734 0.652685 0.917617 11.00000 0.04086 0.02257 = 0.02489 -0.00458 0.00031 -0.01056 C29 1 1.150872 0.646518 0.855961 11.00000 0.05435 0.03596 = 0.03684 -0.01111 -0.00604 -0.02195 AFIX 33 H29A 2 1.071382 0.658709 0.881088 11.00000 -1.50000 H29B 2 1.151322 0.693280 0.805134 11.00000 -1.50000 H29C 2 1.167240 0.583576 0.841767 11.00000 -1.50000 AFIX 0 C30 1 1.426870 0.616858 0.820393 11.00000 0.06541 0.03669 = 0.03886 -0.00976 0.02024 -0.00287 AFIX 33 H30A 2 1.514877 0.610475 0.824687 11.00000 -1.50000 H30B 2 1.408660 0.557970 0.809907 11.00000 -1.50000 H30C 2 1.393036 0.667853 0.774193 11.00000 -1.50000 AFIX 0 C31 1 1.574090 0.611853 0.986209 11.00000 0.03739 0.04185 = 0.07947 -0.00022 -0.00156 -0.00398 AFIX 33 H31A 2 1.609670 0.606543 0.931740 11.00000 -1.50000 H31B 2 1.601847 0.661284 1.008701 11.00000 -1.50000 H31C 2 1.599310 0.551925 1.024823 11.00000 -1.50000 AFIX 0 C32 1 1.383757 0.649261 1.129134 11.00000 0.06114 0.05452 = 0.03139 -0.00421 -0.01598 -0.01623 AFIX 33 H32A 2 1.308973 0.660567 1.160024 11.00000 -1.50000 H32B 2 1.433994 0.588038 1.153608 11.00000 -1.50000 H32C 2 1.428412 0.698621 1.132453 11.00000 -1.50000 AFIX 0 C33 1 1.056221 0.733229 1.138984 11.00000 0.10580 0.06142 = 0.06458 -0.03486 0.04796 -0.03953 AFIX 33 H33A 2 1.127280 0.736610 1.171751 11.00000 -1.50000 H33B 2 1.024372 0.794552 1.103885 11.00000 -1.50000 H33C 2 0.993707 0.715836 1.176889 11.00000 -1.50000 AFIX 0 C34 1 1.145061 0.524220 1.140234 11.00000 0.05247 0.04772 = 0.04434 -0.00228 0.00532 -0.01777 AFIX 33 H34A 2 1.217643 0.521645 1.174128 11.00000 -1.50000 H34B 2 1.078582 0.513384 1.177072 11.00000 -1.50000 H34C 2 1.162117 0.475704 1.105386 11.00000 -1.50000 AFIX 0 C35 1 0.962735 0.639488 1.010460 11.00000 0.04290 0.06119 = 0.07469 -0.00776 0.01769 -0.02661 AFIX 33 H35A 2 0.983592 0.592579 0.974256 11.00000 -1.50000 H35B 2 0.900733 0.622609 1.049068 11.00000 -1.50000 H35C 2 0.931398 0.701324 0.976064 11.00000 -1.50000 AFIX 0 C36 1 0.327436 0.834203 0.294264 11.00000 0.04515 0.14581 = 0.04886 -0.04545 -0.02598 0.00767 AFIX 23 H36A 2 0.363232 0.873423 0.249293 11.00000 -1.20000 H36B 2 0.340840 0.769737 0.282090 11.00000 -1.20000 AFIX 0 C37 1 0.203234 0.871066 0.297330 11.00000 0.05181 0.19666 = 0.06527 -0.05791 -0.02109 0.01217 AFIX 23 H37A 2 0.156631 0.829176 0.277166 11.00000 -1.20000 H37B 2 0.181753 0.933487 0.260664 11.00000 -1.20000 AFIX 0 C38 1 0.172763 0.879637 0.383507 11.00000 0.02976 0.06796 = 0.06793 -0.02273 -0.00884 -0.01059 AFIX 23 H38A 2 0.140853 0.825191 0.411811 11.00000 -1.20000 H38B 2 0.112029 0.938022 0.385450 11.00000 -1.20000 AFIX 0 C39 1 0.293176 0.882075 0.423368 11.00000 0.02401 0.04846 = 0.04690 -0.01511 0.00201 0.00340 AFIX 23 H39A 2 0.301983 0.947633 0.420738 11.00000 -1.20000 H39B 2 0.299704 0.850246 0.482614 11.00000 -1.20000 AFIX 0 C40 1 0.700889 0.619221 0.408725 11.00000 0.03027 0.02272 = 0.02577 -0.00526 0.00027 -0.00460 C41 1 0.577183 0.618484 0.396567 11.00000 0.03373 0.02295 = 0.02718 -0.00701 -0.00206 -0.00709 C42 1 0.514898 0.630712 0.470505 11.00000 0.02794 0.02191 = 0.03544 -0.00048 0.00494 -0.00701 C43 1 0.600553 0.640121 0.530177 11.00000 0.04050 0.02412 = 0.01851 0.00300 0.00019 -0.00319 C44 1 0.714622 0.632423 0.493647 11.00000 0.03275 0.02500 = 0.02434 0.00332 -0.00367 -0.00219 C45 1 0.512349 0.600687 0.322033 11.00000 0.05725 0.05199 = 0.04576 -0.02214 -0.00934 -0.01513 AFIX 33 H45A 2 0.568790 0.593928 0.276477 11.00000 -1.50000 H45B 2 0.481779 0.542961 0.337706 11.00000 -1.50000 H45C 2 0.444367 0.653614 0.303505 11.00000 -1.50000 AFIX 0 C46 1 0.383683 0.628164 0.486350 11.00000 0.03739 0.05427 = 0.05346 -0.00881 0.01048 -0.01265 AFIX 33 H46A 2 0.364930 0.638842 0.543195 11.00000 -1.50000 H46B 2 0.331694 0.677315 0.445942 11.00000 -1.50000 H46C 2 0.369263 0.566680 0.480198 11.00000 -1.50000 AFIX 0 C47 1 0.576694 0.641967 0.620964 11.00000 0.06786 0.04885 = 0.02522 -0.00367 0.00985 -0.01138 AFIX 33 H47A 2 0.489779 0.647779 0.630050 11.00000 -1.50000 H47B 2 0.621663 0.583686 0.655181 11.00000 -1.50000 H47C 2 0.603086 0.695641 0.636843 11.00000 -1.50000 AFIX 0 C48 1 0.829629 0.626323 0.541746 11.00000 0.04254 0.04273 = 0.03899 -0.00161 -0.01345 0.00353 AFIX 33 H48A 2 0.897664 0.621420 0.504006 11.00000 -1.50000 H48B 2 0.823458 0.682780 0.566461 11.00000 -1.50000 H48C 2 0.843051 0.570776 0.586257 11.00000 -1.50000 AFIX 0 C49 1 0.852656 0.441245 0.369467 11.00000 0.04102 0.04899 = 0.06585 -0.01913 0.00892 -0.00511 AFIX 33 H49A 2 0.916746 0.413175 0.335174 11.00000 -1.50000 H49B 2 0.877999 0.422051 0.428673 11.00000 -1.50000 H49C 2 0.778225 0.419935 0.359853 11.00000 -1.50000 AFIX 0 C50 1 0.789038 0.602457 0.224634 11.00000 0.07842 0.07977 = 0.03921 -0.01214 0.01223 0.00018 AFIX 33 H50A 2 0.773444 0.670797 0.206927 11.00000 -1.50000 H50B 2 0.858156 0.573245 0.194863 11.00000 -1.50000 H50C 2 0.717209 0.579460 0.211762 11.00000 -1.50000 AFIX 0 C51 1 0.973580 0.607093 0.351667 11.00000 0.04445 0.05055 = 0.07093 -0.01939 0.02675 -0.00887 AFIX 33 H51A 2 0.961776 0.675543 0.336785 11.00000 -1.50000 H51B 2 1.004529 0.586412 0.409661 11.00000 -1.50000 H51C 2 1.031958 0.577783 0.314398 11.00000 -1.50000 AFIX 0 N1 3 1.124973 0.906008 0.874464 11.00000 0.02333 0.03281 = 0.02166 -0.00808 -0.00154 -0.00740 N2 3 0.738058 0.872794 0.424331 11.00000 0.02689 0.03610 = 0.01768 -0.00694 0.00080 -0.01258 O1 4 1.493502 0.837037 0.955929 11.00000 0.03407 0.04751 = 0.03092 -0.00332 -0.00796 -0.01853 O2 4 0.384875 0.832747 0.374784 11.00000 0.02906 0.04458 = 0.03348 -0.01178 -0.01073 -0.00318 CL1 5 1.256428 0.887865 1.054009 11.00000 0.03656 0.04146 = 0.03040 -0.01435 -0.00572 -0.00430 CL2 5 0.611686 0.832197 0.260113 11.00000 0.04886 0.05448 = 0.02065 -0.00233 -0.00322 -0.01911 SC1 6 1.311714 0.800576 0.938161 11.00000 0.02373 0.02805 = 0.01978 -0.00434 -0.00328 -0.00668 SC2 6 0.583897 0.780118 0.410775 11.00000 0.02276 0.02701 = 0.02059 -0.00430 -0.00210 -0.00578 SI1 7 1.100567 0.643199 1.071294 11.00000 0.04353 0.03379 = 0.03967 -0.00703 0.01344 -0.01355 SI2 7 0.824153 0.571514 0.340407 11.00000 0.03861 0.03682 = 0.03464 -0.00929 0.00898 -0.00098 HKLF 4 REM 001 in P-1 REM wR2 = 0.1995, GooF = S = 0.986, Restrained GooF = 1.014 for all data REM R1 = 0.0770 for 4845 Fo > 4sig(Fo) and 0.1509 for all 9011 data REM 535 parameters refined using 1 restraints END WGHT 0.0795 0.0000 REM Highest difference peak 0.616, deepest hole -0.600, 1-sigma level 0.086 Q1 1 0.5406 0.6099 0.3083 11.00000 0.05 0.62 Q2 1 0.7519 0.6011 0.2333 11.00000 0.05 0.58 Q3 1 0.5277 0.6413 0.2772 11.00000 0.05 0.52 Q4 1 1.2050 0.6523 0.7923 11.00000 0.05 0.49 Q5 1 1.3587 0.5829 1.1665 11.00000 0.05 0.45 ; _shelx_res_checksum 49920 _shelx_hkl_file ; -1 0 0 763.61 17.94 -1 0 0 760.38 18.26 -2 0 0 225.72 8.48 -2 0 0 232.75 8.02 -3 0 0 10.54 3.38 -3 0 0 10.67 2.80 -4 0 0 292.95 12.26 -4 0 0 296.09 13.15 -5 0 0 34.58 5.81 -5 0 0 39.90 5.57 -6 0 0 8.56 4.17 -6 0 0 5.33 3.28 -7 0 0 164.70 12.56 -7 0 0 173.49 11.51 -8 0 0 7.40 4.79 -8 0 0 16.62 5.97 -9 0 0 6.37 4.73 -9 0 0 11.26 6.12 -10 0 0 22.49 7.81 -10 0 0 29.18 7.60 -11 0 0 32.79 8.49 -11 0 0 44.17 9.76 -12 0 0 42.88 10.41 -12 0 0 17.56 7.82 -13 0 0 11.01 6.38 -13 1 0 9.45 5.65 -12 1 0 3.44 4.53 -12 1 0 -6.62 6.09 -11 1 0 24.72 9.02 -11 1 0 33.50 8.86 -10 1 0 1.37 5.92 -10 1 0 12.13 5.68 -9 1 0 10.53 5.31 -9 1 0 3.28 5.01 -8 1 0 237.43 15.68 -8 1 0 260.34 15.14 -7 1 0 5.37 4.28 -7 1 0 4.65 3.93 -6 1 0 7.73 3.74 -6 1 0 9.83 4.49 -5 1 0 0.24 2.24 -5 1 0 -1.19 2.73 -4 1 0 215.34 10.67 -4 1 0 206.81 10.74 -3 1 0 1054.98 28.53 -3 1 0 1081.03 29.04 -2 1 0 1131.56 28.38 -2 1 0 1103.79 27.96 -1 1 0 59.77 3.09 -1 1 0 53.15 3.03 -1 -1 0 132.12 4.95 -2 -1 0 -1.68 0.99 -2 -1 0 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26.08 7.70 4 -7 -17 6.46 4.86 3 -7 -17 41.76 10.10 2 -7 -17 6.70 6.78 1 -7 -17 9.36 6.79 0 -7 -17 6.11 6.34 -1 -7 -17 16.12 8.08 -2 -7 -17 23.13 8.10 -3 -7 -17 18.86 7.70 -4 -7 -17 31.11 9.26 -5 -7 -17 0.83 5.07 -6 -7 -17 6.41 8.52 -7 -7 -17 22.86 9.84 5 -8 -17 10.32 6.55 4 -8 -17 118.96 16.56 3 -8 -17 7.34 6.39 2 -8 -17 10.91 6.57 1 -8 -17 19.95 6.93 0 -8 -17 2.55 5.26 -1 -8 -17 28.08 9.36 -2 -8 -17 3.62 5.29 -3 -8 -17 17.98 8.37 -4 -8 -17 18.80 7.83 -5 -8 -17 15.17 8.06 -6 -8 -17 0.49 7.14 -7 -8 -17 -9.74 6.51 4 -9 -17 1.40 5.75 3 -9 -17 -4.51 5.08 2 -9 -17 18.28 7.83 1 -9 -17 -0.58 5.48 0 -9 -17 117.36 16.52 -1 -9 -17 13.98 7.84 -2 -9 -17 -4.14 4.68 -3 -9 -17 3.84 5.35 -4 -9 -17 10.16 7.30 -5 -9 -17 45.15 12.49 -6 -9 -17 9.14 8.45 3 -10 -17 48.59 11.06 2 -10 -17 12.43 8.19 1 -10 -17 20.39 7.71 0 -10 -17 13.01 6.82 -1 -10 -17 -3.69 4.95 -2 -10 -17 3.56 5.41 -3 -10 -17 1.37 6.10 -4 -10 -17 11.59 9.13 -5 -10 -17 15.12 9.57 -6 -10 -17 8.86 8.48 2 -11 -17 1.59 4.63 1 -11 -17 7.88 5.61 0 -11 -17 7.41 8.63 -1 -11 -17 48.01 11.39 -2 -11 -17 12.49 6.34 -3 -11 -17 63.20 14.33 -4 -11 -17 0.52 7.91 -5 -11 -17 36.79 12.02 1 -12 -17 9.77 5.95 -1 -12 -17 24.57 8.55 -2 -12 -17 9.56 8.80 -3 -12 -17 -3.40 8.04 -4 -12 -17 -18.79 7.22 -3 -5 18 6.10 9.96 -2 -5 18 -1.66 8.02 -1 -5 18 -6.00 8.66 0 -5 18 14.01 10.57 -4 -4 18 9.04 7.66 -3 -4 18 25.67 8.98 -2 -4 18 11.16 10.24 -1 -4 18 -2.62 9.19 0 -4 18 0.53 8.44 1 -4 18 30.85 13.13 2 -4 18 5.85 9.33 -5 -3 18 51.69 11.67 -4 -3 18 26.14 9.58 -3 -3 18 8.56 7.43 -2 -3 18 26.55 11.77 -1 -3 18 3.25 9.84 0 -3 18 2.77 9.92 1 -3 18 4.85 9.54 2 -3 18 5.89 10.50 3 -3 18 -1.73 9.07 -5 -2 18 20.18 9.31 -4 -2 18 18.79 9.74 -3 -2 18 1.30 6.41 -2 -2 18 7.46 9.54 -1 -2 18 20.67 12.46 0 -2 18 29.46 11.94 1 -2 18 30.69 13.23 2 -2 18 -2.07 9.81 -3 2 -18 11.37 6.49 3 -2 18 1.40 10.55 4 -2 18 21.72 12.58 -4 2 -18 11.04 7.44 -6 -1 18 22.28 9.10 -5 -1 18 5.27 8.59 -4 -1 18 10.14 7.64 -3 -1 18 24.17 9.54 -2 -1 18 65.61 13.73 -1 -1 18 -13.31 7.26 0 -1 18 1.57 10.01 1 -1 18 11.60 10.20 -2 1 -18 19.67 7.13 2 -1 18 -8.80 9.38 3 -1 18 11.32 11.20 -3 1 -18 9.87 6.51 4 -1 18 -6.22 9.72 -4 1 -18 6.31 6.09 -5 1 -18 29.05 9.13 -6 0 18 8.53 9.26 -5 0 18 37.44 12.32 -4 0 18 8.14 7.59 -3 0 18 6.21 8.48 -2 0 18 9.73 7.65 -1 0 18 -7.50 8.81 0 0 18 9.75 10.93 1 0 18 2.62 8.88 -1 0 -18 -0.14 5.18 2 0 18 30.49 13.24 -2 0 -18 74.03 12.73 -3 0 -18 8.40 5.43 3 0 18 0.05 10.28 -4 0 -18 15.02 7.53 4 0 18 2.62 10.49 -5 0 -18 9.94 5.87 5 0 18 -0.30 10.98 -6 1 18 4.40 8.12 -5 1 18 1.84 6.18 -4 1 18 -1.88 6.84 -3 1 18 -1.75 7.47 -2 1 18 26.77 9.64 -1 1 18 2.90 6.52 0 -1 -18 7.08 4.76 0 1 18 6.88 9.82 -1 -1 -18 14.59 7.58 1 1 18 16.52 10.92 -2 -1 -18 7.35 6.16 2 1 18 1.10 10.56 -3 -1 -18 10.75 6.25 3 1 18 26.09 12.96 -4 -1 -18 2.81 7.97 4 1 18 4.26 10.21 -5 -1 -18 11.03 6.91 5 1 18 11.06 10.90 -6 2 18 18.58 10.00 -5 2 18 15.55 8.64 -4 2 18 10.36 8.81 -3 2 18 -6.47 5.39 -2 2 18 18.58 10.25 -1 2 18 46.27 13.02 0 2 18 0.88 10.04 0 -2 -18 8.30 5.83 1 2 18 33.37 12.62 2 2 18 32.55 12.81 -2 -2 -18 18.49 7.73 -3 -2 -18 34.30 8.99 3 2 18 23.73 12.19 -4 -2 -18 -5.19 4.02 4 2 18 -9.76 9.61 5 2 18 21.78 12.38 -5 -2 -18 30.35 9.55 -6 -2 -18 9.26 5.20 6 2 18 16.20 12.39 -6 3 18 -1.02 7.01 -5 3 18 4.37 6.79 -4 3 18 7.29 7.39 -3 3 18 0.69 7.39 -2 3 18 -5.33 5.95 2 -3 -18 -1.08 3.40 -1 3 18 7.84 8.94 1 -3 -18 28.36 8.60 0 -3 -18 -2.92 4.54 0 3 18 0.55 9.07 -1 -3 -18 4.22 5.56 1 3 18 -2.54 10.25 2 3 18 1.78 8.88 -2 -3 -18 5.61 5.53 3 3 18 -2.07 8.88 -3 -3 -18 -1.19 5.03 -4 -3 -18 -1.29 4.40 4 3 18 4.67 10.24 -5 -3 -18 0.12 6.63 5 3 18 -7.81 10.04 -6 -3 -18 -4.68 4.37 -6 4 18 17.46 9.53 -5 4 18 2.65 7.72 -4 4 18 -0.08 5.95 -3 4 18 7.64 7.71 -2 4 18 11.94 9.46 2 -4 -18 15.77 7.04 1 -4 -18 7.38 5.66 -1 4 18 1.92 8.11 0 4 18 -0.13 7.25 0 -4 -18 -4.22 4.58 -1 -4 -18 -2.25 4.65 1 4 18 3.65 9.94 -2 -4 -18 36.53 9.43 2 4 18 27.82 12.82 -3 -4 -18 48.73 10.84 3 4 18 53.50 14.91 -4 -4 -18 12.91 7.98 4 4 18 -5.82 9.31 -5 -4 -18 46.16 11.59 -6 -4 -18 1.01 4.82 -5 5 18 17.44 9.78 -4 5 18 -7.70 6.19 3 -5 -18 7.06 6.49 -3 5 18 -4.72 6.54 2 -5 -18 1.88 4.87 -2 5 18 3.87 7.12 -1 5 18 11.79 7.89 1 -5 -18 0.64 4.77 0 -5 -18 9.34 7.13 0 5 18 -1.49 5.91 -1 -5 -18 10.08 6.87 1 5 18 8.38 10.23 2 5 18 34.70 12.85 -2 -5 -18 18.52 7.40 3 5 18 28.50 12.58 -3 -5 -18 36.92 10.22 -4 -5 -18 2.50 5.94 -5 -5 -18 10.36 6.90 -6 -5 -18 5.10 5.16 -5 6 18 7.59 8.20 -4 6 18 1.36 6.90 4 -6 -18 8.18 6.18 3 -6 -18 6.22 5.57 -3 6 18 1.70 7.64 -2 6 18 43.57 12.28 2 -6 -18 42.84 9.85 -1 6 18 14.77 8.94 1 -6 -18 1.44 5.57 0 -6 -18 11.16 5.93 0 6 18 13.44 9.18 -1 -6 -18 2.60 4.89 1 6 18 -1.69 8.93 -2 -6 -18 -4.77 4.42 -3 -6 -18 8.93 6.40 -4 -6 -18 14.58 7.18 -5 -6 -18 6.04 6.81 -6 -6 -18 6.18 5.35 4 -7 -18 5.86 5.65 3 -7 -18 2.23 6.08 2 -7 -18 7.13 6.04 1 -7 -18 -1.19 4.99 0 -7 -18 -4.73 4.62 -1 -7 -18 4.61 5.36 -2 -7 -18 45.01 11.75 -3 -7 -18 28.88 9.74 -4 -7 -18 1.39 6.12 -5 -7 -18 19.66 7.67 -6 -7 -18 13.68 7.11 4 -8 -18 27.86 8.90 3 -8 -18 9.29 6.64 2 -8 -18 11.18 6.66 1 -8 -18 49.06 11.57 0 -8 -18 18.61 7.54 -1 -8 -18 1.26 4.91 -2 -8 -18 0.28 6.34 -3 -8 -18 -0.74 5.98 -4 -8 -18 18.76 8.57 -5 -8 -18 2.56 5.77 -6 -8 -18 0.68 8.65 3 -9 -18 6.63 6.53 2 -9 -18 -0.06 5.88 1 -9 -18 1.81 5.10 0 -9 -18 32.59 9.14 -1 -9 -18 -3.57 5.13 -2 -9 -18 1.43 5.87 -3 -9 -18 24.69 8.91 -4 -9 -18 6.21 5.80 -5 -9 -18 32.94 10.15 2 -10 -18 15.71 6.84 1 -10 -18 59.62 12.43 0 -10 -18 42.30 10.19 -1 -10 -18 8.69 6.84 -2 -10 -18 1.77 5.34 -3 -10 -18 13.98 6.32 -4 -10 -18 7.17 5.76 0 -11 -18 5.91 5.63 -1 -11 -18 2.67 6.29 -2 -11 -18 1.27 6.80 -3 -11 -18 11.22 6.87 -2 -3 19 15.66 11.71 -1 -3 19 19.41 12.45 0 -3 19 92.80 18.96 -3 -2 19 23.01 9.52 -2 -2 19 -14.10 6.06 -1 -2 19 -1.40 9.18 0 -2 19 -6.23 9.69 1 -2 19 -4.48 8.87 2 -2 19 0.06 10.47 -4 -1 19 1.55 6.00 -3 -1 19 3.10 6.17 -2 -1 19 2.04 6.71 -1 -1 19 24.09 12.57 0 -1 19 43.20 14.63 1 -1 19 67.71 16.16 2 -1 19 14.21 12.69 3 -1 19 29.44 13.76 -3 1 -19 41.97 9.69 -4 0 19 23.68 8.97 -3 0 19 50.30 12.78 -2 0 19 7.18 7.18 -1 0 19 22.77 11.48 0 0 19 3.53 8.61 1 0 19 25.01 12.59 2 0 19 32.07 13.91 -2 0 -19 -0.62 5.60 -3 0 -19 3.28 4.90 3 0 19 -1.34 10.57 -4 1 19 27.21 9.67 -3 1 19 3.14 6.36 -2 1 19 13.21 9.25 -1 1 19 19.66 12.62 0 1 19 12.18 11.63 1 1 19 25.07 12.50 -1 -1 -19 21.99 7.81 2 1 19 6.24 10.35 -2 -1 -19 5.27 6.53 -3 -1 -19 65.21 13.53 3 1 19 60.42 15.82 4 1 19 18.63 12.68 -4 -1 -19 47.31 11.00 -4 2 19 -1.00 7.49 -3 2 19 30.07 9.74 -2 2 19 7.79 8.74 -1 2 19 12.43 8.45 0 -2 -19 73.33 12.54 0 2 19 42.49 15.03 -1 -2 -19 11.59 6.65 1 2 19 19.41 11.64 2 2 19 1.04 9.24 -2 -2 -19 11.06 6.42 3 2 19 5.28 10.40 -3 -2 -19 -4.03 5.83 4 2 19 15.07 12.80 -4 -2 -19 0.92 4.67 -4 3 19 6.12 8.50 -3 3 19 7.82 7.64 -2 3 19 13.49 9.13 1 -3 -19 3.74 6.03 -1 3 19 12.07 8.95 0 -3 -19 17.20 6.88 0 3 19 -11.24 8.96 1 3 19 -2.68 8.89 -1 -3 -19 8.14 6.15 -2 -3 -19 14.49 6.91 2 3 19 1.34 10.40 3 3 19 -4.54 9.51 -3 -3 -19 2.86 4.90 -4 -3 -19 12.01 7.70 4 3 19 20.31 12.29 -4 4 19 26.34 11.03 -3 4 19 14.78 9.68 -2 4 19 9.62 8.44 2 -4 -19 8.63 6.18 1 -4 -19 0.81 5.05 -1 4 19 -2.60 6.31 0 -4 -19 10.04 5.60 0 4 19 6.20 7.53 -1 -4 -19 -1.69 5.57 1 4 19 -12.48 7.96 -2 -4 -19 11.95 6.31 2 4 19 2.26 10.77 -3 -4 -19 7.03 6.21 3 4 19 -0.78 9.91 4 4 19 9.05 11.27 -4 -4 -19 -3.13 5.34 -5 -4 -19 17.87 7.64 -4 5 19 11.14 7.58 -3 5 19 40.97 12.22 2 -5 -19 17.39 7.41 -2 5 19 11.77 7.76 1 -5 -19 38.86 9.79 -1 5 19 34.18 11.74 0 5 19 14.84 8.50 0 -5 -19 24.34 8.75 -1 -5 -19 -2.74 4.74 1 5 19 -4.67 10.20 -2 -5 -19 7.71 6.38 2 5 19 12.30 11.41 -3 -5 -19 4.10 5.69 3 5 19 7.77 11.68 -4 -5 -19 7.53 5.94 -5 -5 -19 8.03 5.93 3 -6 -19 3.49 5.70 -3 6 19 -1.55 7.54 -2 6 19 -3.43 7.60 2 -6 -19 3.00 5.48 1 -6 -19 27.04 9.23 -1 6 19 30.29 11.09 0 -6 -19 8.72 6.19 0 6 19 1.71 7.59 -1 -6 -19 3.82 5.12 1 6 19 -4.64 8.72 -2 -6 -19 1.23 5.58 -3 -6 -19 33.28 9.61 -4 -6 -19 7.88 6.07 3 -7 -19 19.83 7.82 2 -7 -19 11.57 6.96 1 -7 -19 5.79 7.18 0 -7 -19 4.65 5.85 -1 -7 -19 -9.16 4.44 -2 -7 -19 23.70 8.95 -3 -7 -19 6.16 5.26 -4 -7 -19 12.89 6.05 2 -8 -19 29.38 9.17 1 -8 -19 19.74 7.65 0 -8 -19 14.71 6.97 -1 -8 -19 61.07 12.77 -2 -8 -19 -3.28 4.75 -3 -8 -19 5.25 5.59 -4 -8 -19 14.08 7.93 0 -9 -19 16.49 7.25 -1 -9 -19 29.14 7.96 -2 -9 -19 40.11 10.08 -1 1 20 30.72 13.78 0 1 20 22.89 13.11 1 1 20 2.82 10.88 -2 2 20 28.74 11.28 -1 2 20 8.97 7.86 0 2 20 -5.13 9.24 1 2 20 22.18 11.87 -1 -2 -20 30.88 9.07 2 2 20 42.44 15.75 -2 -2 -20 34.14 9.49 -2 3 20 16.08 8.85 -1 3 20 24.08 10.59 0 3 20 18.85 11.37 0 -3 -20 11.20 6.75 -1 -3 -20 16.95 7.06 1 3 20 5.44 9.51 2 3 20 -1.01 11.11 -2 -3 -20 1.27 6.55 -2 4 20 -2.56 6.34 1 -4 -20 13.45 7.09 -1 4 20 -6.91 6.67 0 4 20 15.92 10.21 0 -4 -20 6.90 6.09 1 4 20 29.16 13.44 -1 -4 -20 48.20 11.76 -2 -4 -20 4.26 5.93 2 4 20 5.29 11.58 -1 5 20 13.05 8.89 1 -5 -20 -0.16 6.20 0 5 20 -7.75 6.55 0 -5 -20 5.58 6.43 -1 -5 -20 1.52 5.50 1 5 20 16.44 12.69 -2 -5 -20 20.81 7.97 2 5 20 2.42 9.81 0 -6 -20 10.27 6.66 0 6 20 10.04 7.81 -1 -6 -20 -4.11 4.51 0 0 0 0.00 0.00 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_probe x-ray _diffrn_radiation_wavelength 0.71073 _diffrn_standards_number 0 _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_decay_% ? _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.273 _diffrn_reflns_theta_max 26.423 _diffrn_reflns_av_unetI/netI 0.218928 _diffrn_reflns_number 15166 _diffrn_reflns_number_extinctions 0 _diffrn_reflns_number_accepted 15166 _diffrn_reflns_number_rejected 0 _diffrn_ambient_temperature 273(2) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _exptl_crystal_description Fragment _exptl_crystal_colour Pale-Yellow _exptl_crystal_size_max 0 _exptl_crystal_size_mid 0 _exptl_crystal_size_min 0 _exptl_crystal_density_method 'not measured' _exptl_crystal_F000 1149 _cell_length_a 11.2926(14) _cell_length_b 14.8104(18) _cell_length_c 16.260(2) _cell_angle_alpha 79.750(3) _cell_angle_beta 89.746(2) _cell_angle_gamma 77.906(3) _cell_volume 2615.1(6) _cell_measurement_temperature 273(2) _cell_measurement_wavelength 0.71073 _cell_measurement_reflns_used 0 _cell_measurement_theta_max 0 _cell_measurement_theta_min 0 _exptl_absorpt_coefficient_mu 0.322 _exptl_absorpt_correction_type none loop_ _atom_type_symbol _atom_type_number_in_cell C 135 H 180 Cl 3 N 3 O 3 Sc 3 _cell_formula_units_Z 3 _chemical_formula_moiety 'C45 H60 N1 O1 Cl1 Sc1' _chemical_formula_sum 'C45 H60 N1 O1 Cl1 Sc1' _chemical_compound_source ? _space_group_crystal_system triclinic _space_group_name_H-M_alt P-1 _space_group_name_Hall '-P 1' _space_group_IT_number 2 _computing_structure_solution 'SUPERFLIP (Palatinus & Chapuis,2007)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2015)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 2012)' _computing_publication_material 'WinGX publication routines (Farrugia, 2012)' _atom_sites_solution_primary iterative _atom_sites_solution_secondary iterative _refine_ls_number_constraints 0 _refine_ls_number_restraints 0 ; _shelx_hkl_checksum 30168 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 C1 C 1.3398(5) 0.8482(4) 0.8005(3) 0.0273(14) Uani 1 1 d . . . . . H1A H 1.357580 0.911805 0.790604 0.033 Uiso 1 1 calc R U . . . H1B H 1.408429 0.804498 0.780964 0.033 Uiso 1 1 calc R U . . . C2 C 1.2255(5) 0.8486(4) 0.7553(3) 0.0235(13) Uani 1 1 d . . . . . C4 C 1.2183(5) 0.8164(4) 0.6803(3) 0.0289(14) Uani 1 1 d . . . . . H4 H 1.290769 0.793303 0.653891 0.035 Uiso 1 1 calc R U . . . C5 C 1.1068(5) 0.8174(4) 0.6436(3) 0.0302(15) Uani 1 1 d . . . . . H5 H 1.105719 0.794055 0.592915 0.036 Uiso 1 1 calc R U . . . C6 C 0.9972(5) 0.8511(4) 0.6777(3) 0.0274(14) Uani 1 1 d . . . . . C7 C 1.0055(5) 0.8826(4) 0.7544(3) 0.0287(14) Uani 1 1 d . . . . . H7 H 0.933031 0.906476 0.780333 0.034 Uiso 1 1 calc R U . . . C8 C 1.1153(5) 0.8798(4) 0.7926(3) 0.0246(13) Uani 1 1 d . . . . . C9 C 1.0178(5) 0.8973(5) 0.9253(3) 0.0332(16) Uani 1 1 d . . . . . H9A H 1.029000 0.915652 0.979351 0.050 Uiso 1 1 calc R U . . . H9B H 0.945416 0.938498 0.895891 0.050 Uiso 1 1 calc R U . . . H9C H 1.008029 0.832145 0.934555 0.050 Uiso 1 1 calc R U . . . C10 C 1.1361(5) 1.0067(4) 0.8627(4) 0.0346(15) Uani 1 1 d . . . . . H10A H 1.142598 1.024518 0.917397 0.052 Uiso 1 1 calc R U . . . H10B H 1.208631 1.014385 0.831211 0.052 Uiso 1 1 calc R U . . . H10C H 1.064274 1.046796 0.831625 0.052 Uiso 1 1 calc R U . . . C11 C 0.8783(5) 0.8546(4) 0.6388(3) 0.0283(14) Uani 1 1 d . . . . . C12 C 0.7765(5) 0.8468(5) 0.6854(4) 0.0354(16) Uani 1 1 d . . . . . H12 H 0.783477 0.837878 0.744632 0.042 Uiso 1 1 calc R U . . . C13 C 0.6658(5) 0.8516(4) 0.6479(4) 0.0348(16) Uani 1 1 d . . . . . H13 H 0.597872 0.847998 0.682108 0.042 Uiso 1 1 calc R U . . . C14 C 0.6494(5) 0.8616(4) 0.5603(3) 0.0255(14) Uani 1 1 d . . . . . C15 C 0.7537(5) 0.8663(4) 0.5148(3) 0.0273(14) Uani 1 1 d . . . . . C16 C 0.8652(5) 0.8651(4) 0.5518(3) 0.0279(14) Uani 1 1 d . . . . . H16 H 0.932667 0.871454 0.517845 0.033 Uiso 1 1 calc R U . . . C17 C 0.5364(5) 0.8603(4) 0.5170(3) 0.0259(14) Uani 1 1 d . . . . . H17A H 0.492481 0.925236 0.494737 0.031 Uiso 1 1 calc R U . . . H17B H 0.483617 0.829360 0.556217 0.031 Uiso 1 1 calc R U . . . C18 C 0.8519(5) 0.8424(5) 0.3822(3) 0.0374(17) Uani 1 1 d . . . . . H18A H 0.834739 0.848560 0.322190 0.056 Uiso 1 1 calc R U . . . H18B H 0.908912 0.881758 0.390727 0.056 Uiso 1 1 calc R U . . . H18C H 0.887591 0.776673 0.405730 0.056 Uiso 1 1 calc R U . . . C19 C 0.6867(6) 0.9712(4) 0.3850(4) 0.0400(17) Uani 1 1 d . . . . . H19A H 0.676380 0.975279 0.324538 0.060 Uiso 1 1 calc R U . . . H19B H 0.607893 0.992338 0.408583 0.060 Uiso 1 1 calc R U . . . H19C H 0.741825 1.011123 0.395790 0.060 Uiso 1 1 calc R U . . . C20 C 1.5715(6) 0.8674(6) 0.8908(4) 0.054(2) Uani 1 1 d . . . . . H20A H 1.533893 0.930703 0.859861 0.065 Uiso 1 1 calc R U . . . H20B H 1.585414 0.823348 0.850794 0.065 Uiso 1 1 calc R U . . . C21 C 1.6882(7) 0.8692(7) 0.9320(5) 0.080(2) Uani 1 1 d . . . . . H21A H 1.752385 0.815737 0.922327 0.097 Uiso 1 1 calc R U . . . H21B H 1.714368 0.928413 0.910129 0.097 Uiso 1 1 calc R U . . . C22 C 1.6637(7) 0.8621(7) 1.0215(5) 0.080(2) Uani 1 1 d . . . . . H22A H 1.727553 0.813004 1.054500 0.097 Uiso 1 1 calc R U . . . H22B H 1.664989 0.922563 1.039023 0.097 Uiso 1 1 calc R U . . . C23 C 1.5480(6) 0.8390(5) 1.0374(4) 0.0500(19) Uani 1 1 d . . . . . H23A H 1.496048 0.886614 1.064965 0.060 Uiso 1 1 calc R U . . . H23B H 1.557475 0.776909 1.074362 0.060 Uiso 1 1 calc R U . . . C24 C 1.2326(5) 0.6607(4) 1.0037(3) 0.0287(14) Uani 1 1 d . . . . . C25 C 1.3527(5) 0.6501(4) 1.0385(4) 0.0325(15) Uani 1 1 d . . . . . C26 C 1.4365(5) 0.6364(4) 0.9759(4) 0.0345(16) Uani 1 1 d . . . . . C27 C 1.3718(5) 0.6387(4) 0.9006(4) 0.0322(15) Uani 1 1 d . . . . . C28 C 1.2477(5) 0.6527(4) 0.9176(3) 0.0288(14) Uani 1 1 d . . . . . C29 C 1.1509(6) 0.6465(4) 0.8560(4) 0.0400(17) Uani 1 1 d . . . . . H29A H 1.071382 0.658709 0.881088 0.060 Uiso 1 1 calc R U . . . H29B H 1.151322 0.693280 0.805134 0.060 Uiso 1 1 calc R U . . . H29C H 1.167240 0.583576 0.841767 0.060 Uiso 1 1 calc R U . . . C30 C 1.4269(6) 0.6169(5) 0.8204(4) 0.0479(19) Uani 1 1 d . . . . . H30A H 1.514877 0.610475 0.824687 0.072 Uiso 1 1 calc R U . . . H30B H 1.408660 0.557970 0.809907 0.072 Uiso 1 1 calc R U . . . H30C H 1.393036 0.667853 0.774193 0.072 Uiso 1 1 calc R U . . . C31 C 1.5741(5) 0.6119(5) 0.9862(5) 0.055(2) Uani 1 1 d . . . . . H31A H 1.609670 0.606543 0.931740 0.082 Uiso 1 1 calc R U . . . H31B H 1.601847 0.661284 1.008701 0.082 Uiso 1 1 calc R U . . . H31C H 1.599310 0.551925 1.024823 0.082 Uiso 1 1 calc R U . . . C32 C 1.3838(6) 0.6493(5) 1.1291(4) 0.0488(19) Uani 1 1 d . . . . . H32A H 1.308973 0.660567 1.160024 0.073 Uiso 1 1 calc R U . . . H32B H 1.433994 0.588038 1.153608 0.073 Uiso 1 1 calc R U . . . H32C H 1.428412 0.698621 1.132453 0.073 Uiso 1 1 calc R U . . . C33 C 1.0562(8) 0.7332(6) 1.1390(5) 0.071(3) Uani 1 1 d . . . . . H33A H 1.127280 0.736610 1.171751 0.107 Uiso 1 1 calc R U . . . H33B H 1.024372 0.794552 1.103885 0.107 Uiso 1 1 calc R U . . . H33C H 0.993707 0.715836 1.176889 0.107 Uiso 1 1 calc R U . . . C34 C 1.1451(6) 0.5242(5) 1.1402(4) 0.0479(19) Uani 1 1 d . . . . . H34A H 1.217643 0.521645 1.174128 0.072 Uiso 1 1 calc R U . . . H34B H 1.078582 0.513384 1.177072 0.072 Uiso 1 1 calc R U . . . H34C H 1.162117 0.475704 1.105386 0.072 Uiso 1 1 calc R U . . . C35 C 0.9627(6) 0.6395(5) 1.0105(4) 0.058(2) Uani 1 1 d . . . . . H35A H 0.983592 0.592579 0.974256 0.087 Uiso 1 1 calc R U . . . H35B H 0.900733 0.622609 1.049068 0.087 Uiso 1 1 calc R U . . . H35C H 0.931398 0.701324 0.976064 0.087 Uiso 1 1 calc R U . . . C36 C 0.3274(6) 0.8342(7) 0.2943(5) 0.081(3) Uani 1 1 d . . . . . H36A H 0.363232 0.873423 0.249293 0.097 Uiso 1 1 calc R U . . . H36B H 0.340840 0.769737 0.282090 0.097 Uiso 1 1 calc R U . . . C37 C 0.2032(7) 0.8711(8) 0.2973(5) 0.106(4) Uani 1 1 d . . . . . H37A H 0.156631 0.829176 0.277166 0.127 Uiso 1 1 calc R U . . . H37B H 0.181753 0.933487 0.260664 0.127 Uiso 1 1 calc R U . . . C38 C 0.1728(6) 0.8796(5) 0.3835(4) 0.054(2) Uani 1 1 d . . . . . H38A H 0.140853 0.825191 0.411811 0.065 Uiso 1 1 calc R U . . . H38B H 0.112029 0.938022 0.385450 0.065 Uiso 1 1 calc R U . . . C39 C 0.2932(5) 0.8821(5) 0.4234(4) 0.0406(17) Uani 1 1 d . . . . . H39A H 0.301983 0.947633 0.420738 0.049 Uiso 1 1 calc R U . . . H39B H 0.299704 0.850246 0.482614 0.049 Uiso 1 1 calc R U . . . C40 C 0.7009(5) 0.6192(4) 0.4087(3) 0.0263(14) Uani 1 1 d . . . . . C41 C 0.5772(5) 0.6185(4) 0.3966(3) 0.0275(14) Uani 1 1 d . . . . . C42 C 0.5149(5) 0.6307(4) 0.4705(4) 0.0288(14) Uani 1 1 d . . . . . C43 C 0.6006(5) 0.6401(4) 0.5302(3) 0.0291(14) Uani 1 1 d . . . . . C44 C 0.7146(5) 0.6324(4) 0.4936(3) 0.0289(14) Uani 1 1 d . . . . . C45 C 0.5123(6) 0.6007(5) 0.3220(4) 0.0494(19) Uani 1 1 d . . . . . H45A H 0.568790 0.593928 0.276477 0.074 Uiso 1 1 calc DR U . . . H45B H 0.481779 0.542961 0.337706 0.074 Uiso 1 1 calc R U . . . H45C H 0.444367 0.653614 0.303505 0.074 Uiso 1 1 calc R U . . . C46 C 0.3837(5) 0.6282(5) 0.4864(4) 0.0481(19) Uani 1 1 d . . . . . H46A H 0.364930 0.638842 0.543195 0.072 Uiso 1 1 calc R U . . . H46B H 0.331694 0.677315 0.445942 0.072 Uiso 1 1 calc R U . . . H46C H 0.369263 0.566680 0.480198 0.072 Uiso 1 1 calc R U . . . C47 C 0.5767(6) 0.6420(5) 0.6210(4) 0.0479(19) Uani 1 1 d . . . . . H47A H 0.489779 0.647779 0.630050 0.072 Uiso 1 1 calc R U . . . H47B H 0.621663 0.583686 0.655181 0.072 Uiso 1 1 calc R U . . . H47C H 0.603086 0.695641 0.636843 0.072 Uiso 1 1 calc R U . . . C48 C 0.8296(5) 0.6263(5) 0.5417(4) 0.0440(18) Uani 1 1 d . . . . . H48A H 0.897664 0.621420 0.504006 0.066 Uiso 1 1 calc R U . . . H48B H 0.823458 0.682780 0.566461 0.066 Uiso 1 1 calc R U . . . H48C H 0.843051 0.570776 0.586257 0.066 Uiso 1 1 calc R U . . . C49 C 0.8527(6) 0.4412(5) 0.3695(4) 0.0515(19) Uani 1 1 d . . . . . H49A H 0.916746 0.413175 0.335174 0.077 Uiso 1 1 calc R U . . . H49B H 0.877999 0.422051 0.428673 0.077 Uiso 1 1 calc R U . . . H49C H 0.778225 0.419935 0.359853 0.077 Uiso 1 1 calc R U . . . C50 C 0.7890(6) 0.6025(6) 0.2246(4) 0.068(2) Uani 1 1 d . . . . . H50A H 0.773444 0.670797 0.206927 0.102 Uiso 1 1 calc R U . . . H50B H 0.858156 0.573245 0.194863 0.102 Uiso 1 1 calc R U . . . H50C H 0.717209 0.579460 0.211762 0.102 Uiso 1 1 calc DR U . . . C51 C 0.9736(6) 0.6071(5) 0.3517(4) 0.055(2) Uani 1 1 d . . . . . H51A H 0.961776 0.675543 0.336785 0.082 Uiso 1 1 calc R U . . . H51B H 1.004529 0.586412 0.409661 0.082 Uiso 1 1 calc R U . . . H51C H 1.031958 0.577783 0.314398 0.082 Uiso 1 1 calc R U . . . N1 N 1.1250(4) 0.9060(3) 0.8745(3) 0.0253(11) Uani 1 1 d . . . . . N2 N 0.7381(4) 0.8728(3) 0.4243(3) 0.0258(11) Uani 1 1 d . . . . . O1 O 1.4935(3) 0.8370(3) 0.9559(2) 0.0365(11) Uani 1 1 d . . . . . O2 O 0.3849(3) 0.8327(3) 0.3748(2) 0.0358(11) Uani 1 1 d . . . . . Cl1 Cl 1.25643(13) 0.88787(11) 1.05401(9) 0.0357(4) Uani 1 1 d . . . . . Cl2 Cl 0.61169(14) 0.83220(12) 0.26011(9) 0.0407(4) Uani 1 1 d . . . . . Sc1 Sc 1.31171(9) 0.80058(8) 0.93816(6) 0.0237(3) Uani 1 1 d . . . . . Sc2 Sc 0.58390(9) 0.78012(8) 0.41078(6) 0.0234(3) Uani 1 1 d . . . . . Si1 Si 1.10057(16) 0.64320(13) 1.07129(11) 0.0382(5) Uani 1 1 d . . . . . Si2 Si 0.82415(16) 0.57151(13) 0.34041(11) 0.0374(5) 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 C1 0.023(3) 0.034(4) 0.026(3) -0.003(3) 0.001(2) -0.010(3) C2 0.025(3) 0.019(3) 0.023(3) 0.001(3) -0.002(2) -0.004(3) C4 0.026(3) 0.037(4) 0.025(3) -0.005(3) 0.004(3) -0.011(3) C5 0.034(3) 0.036(4) 0.022(3) -0.004(3) -0.007(3) -0.009(3) C6 0.030(3) 0.033(4) 0.021(3) -0.002(3) -0.001(3) -0.012(3) C7 0.026(3) 0.032(4) 0.027(3) -0.005(3) -0.001(3) -0.003(3) C8 0.028(3) 0.027(4) 0.020(3) -0.006(3) -0.003(3) -0.006(3) C9 0.023(3) 0.050(5) 0.030(3) -0.017(3) 0.003(3) -0.008(3) C10 0.041(4) 0.030(4) 0.034(4) -0.008(3) -0.008(3) -0.008(3) C11 0.034(3) 0.032(4) 0.023(3) -0.009(3) -0.002(3) -0.011(3) C12 0.029(3) 0.060(5) 0.023(3) -0.014(3) 0.003(3) -0.017(3) C13 0.035(4) 0.046(4) 0.028(3) -0.013(3) 0.003(3) -0.012(3) C14 0.029(3) 0.023(4) 0.026(3) -0.010(3) 0.000(3) -0.007(3) C15 0.032(3) 0.030(4) 0.023(3) -0.008(3) -0.002(3) -0.009(3) C16 0.025(3) 0.035(4) 0.027(3) -0.009(3) 0.004(3) -0.013(3) C17 0.021(3) 0.029(4) 0.029(3) -0.009(3) -0.002(3) -0.006(3) C18 0.023(3) 0.065(5) 0.028(3) -0.015(3) 0.003(3) -0.014(3) C19 0.056(4) 0.034(4) 0.031(4) -0.003(3) 0.000(3) -0.014(3) C20 0.041(4) 0.093(6) 0.034(4) -0.002(4) -0.008(3) -0.035(4) C21 0.051(3) 0.147(6) 0.054(3) -0.007(4) -0.011(3) -0.052(4) C22 0.051(3) 0.147(6) 0.054(3) -0.007(4) -0.011(3) -0.052(4) C23 0.042(4) 0.075(6) 0.040(4) -0.015(4) -0.015(3) -0.024(4) C24 0.036(3) 0.026(4) 0.026(3) -0.009(3) 0.011(3) -0.006(3) C25 0.038(4) 0.028(4) 0.029(3) 0.000(3) -0.004(3) -0.007(3) C26 0.027(3) 0.027(4) 0.047(4) -0.001(3) 0.006(3) -0.006(3) C27 0.042(4) 0.022(4) 0.032(4) 0.001(3) 0.013(3) -0.011(3) C28 0.041(4) 0.023(4) 0.025(3) -0.005(3) 0.000(3) -0.011(3) C29 0.054(4) 0.036(4) 0.037(4) -0.011(3) -0.006(3) -0.022(3) C30 0.065(5) 0.037(4) 0.039(4) -0.010(3) 0.020(4) -0.003(4) C31 0.037(4) 0.042(5) 0.079(6) 0.000(4) -0.002(4) -0.004(3) C32 0.061(5) 0.055(5) 0.031(4) -0.004(3) -0.016(3) -0.016(4) C33 0.106(7) 0.061(6) 0.065(5) -0.035(4) 0.048(5) -0.040(5) C34 0.052(4) 0.048(5) 0.044(4) -0.002(4) 0.005(3) -0.018(4) C35 0.043(4) 0.061(6) 0.075(5) -0.008(4) 0.018(4) -0.027(4) C36 0.045(5) 0.146(9) 0.049(5) -0.045(5) -0.026(4) 0.008(5) C37 0.052(5) 0.197(12) 0.065(6) -0.058(7) -0.021(5) 0.012(6) C38 0.030(4) 0.068(6) 0.068(5) -0.023(4) -0.009(4) -0.011(4) C39 0.024(3) 0.048(5) 0.047(4) -0.015(3) 0.002(3) 0.003(3) C40 0.030(3) 0.023(4) 0.026(3) -0.005(3) 0.000(3) -0.005(3) C41 0.034(3) 0.023(4) 0.027(3) -0.007(3) -0.002(3) -0.007(3) C42 0.028(3) 0.022(4) 0.035(4) 0.000(3) 0.005(3) -0.007(3) C43 0.040(4) 0.024(4) 0.019(3) 0.003(3) 0.000(3) -0.003(3) C44 0.033(3) 0.025(4) 0.024(3) 0.003(3) -0.004(3) -0.002(3) C45 0.057(4) 0.052(5) 0.046(4) -0.022(4) -0.009(4) -0.015(4) C46 0.037(4) 0.054(5) 0.053(4) -0.009(4) 0.010(3) -0.013(4) C47 0.068(5) 0.049(5) 0.025(4) -0.004(3) 0.010(3) -0.011(4) C48 0.043(4) 0.043(4) 0.039(4) -0.002(3) -0.013(3) 0.004(3) C49 0.041(4) 0.049(5) 0.066(5) -0.019(4) 0.009(4) -0.005(4) C50 0.078(6) 0.080(6) 0.039(4) -0.012(4) 0.012(4) 0.000(5) C51 0.044(4) 0.051(5) 0.071(5) -0.019(4) 0.027(4) -0.009(4) N1 0.023(3) 0.033(3) 0.022(3) -0.008(2) -0.002(2) -0.007(2) N2 0.027(3) 0.036(3) 0.018(2) -0.007(2) 0.001(2) -0.013(2) O1 0.034(2) 0.048(3) 0.031(2) -0.003(2) -0.0080(19) -0.019(2) O2 0.029(2) 0.045(3) 0.033(2) -0.012(2) -0.0107(19) -0.003(2) Cl1 0.0366(9) 0.0415(10) 0.0304(8) -0.0143(7) -0.0057(7) -0.0043(7) Cl2 0.0489(10) 0.0545(12) 0.0207(8) -0.0023(8) -0.0032(7) -0.0191(9) Sc1 0.0237(6) 0.0281(7) 0.0198(6) -0.0043(5) -0.0033(5) -0.0067(5) Sc2 0.0228(6) 0.0270(7) 0.0206(6) -0.0043(5) -0.0021(5) -0.0058(5) Si1 0.0435(11) 0.0338(12) 0.0397(11) -0.0070(9) 0.0134(9) -0.0135(9) Si2 0.0386(10) 0.0368(12) 0.0346(10) -0.0093(9) 0.0090(8) -0.0010(9) 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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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' Cl Cl 0.1484 0.1585 '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' Si Si 0.0817 0.0704 '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 C2 C1 Sc1 106.7(3) . . ? C4 C2 C8 116.9(5) . . ? C4 C2 C1 125.2(5) . . ? C8 C2 C1 117.9(5) . . ? C5 C4 C2 121.1(5) . . ? C6 C5 C4 122.9(5) . . ? C5 C6 C7 115.5(5) . . ? C5 C6 C11 123.6(5) . . ? C7 C6 C11 120.8(5) . . ? C8 C7 C6 122.2(5) . . ? C7 C8 C2 121.3(5) . . ? C7 C8 N1 122.6(5) . . ? C2 C8 N1 116.1(5) . . ? C12 C11 C16 117.5(5) . . ? C12 C11 C6 122.4(5) . . ? C16 C11 C6 120.1(5) . . ? C13 C12 C11 121.6(5) . . ? C12 C13 C14 122.4(5) . . ? C15 C14 C13 115.1(5) . . ? C15 C14 C17 119.6(5) . . ? C13 C14 C17 125.2(5) . . ? C16 C15 C14 123.0(5) . . ? C16 C15 N2 121.8(5) . . ? C14 C15 N2 115.2(5) . . ? C15 C16 C11 120.4(5) . . ? C14 C17 Sc2 108.2(3) . . ? O1 C20 C21 107.2(5) . . ? C22 C21 C20 105.4(6) . . ? C23 C22 C21 110.0(6) . . ? C22 C23 O1 106.9(5) . . ? C28 C24 C25 105.8(5) . . ? C28 C24 Si1 128.6(4) . . ? C25 C24 Si1 122.1(4) . . ? C28 C24 Sc1 74.5(3) . . ? C25 C24 Sc1 72.5(3) . . ? Si1 C24 Sc1 134.2(3) . . ? C26 C25 C24 109.0(5) . . ? C26 C25 C32 125.5(6) . . ? C24 C25 C32 125.4(5) . . ? C26 C25 Sc1 75.3(3) . . ? C24 C25 Sc1 73.9(3) . . ? C32 C25 Sc1 119.5(4) . . ? C25 C26 C27 108.2(5) . . ? C25 C26 C31 127.3(6) . . ? C27 C26 C31 124.2(6) . . ? C25 C26 Sc1 72.2(3) . . ? C27 C26 Sc1 74.4(3) . . ? C31 C26 Sc1 124.6(4) . . ? C28 C27 C26 107.9(5) . . ? C28 C27 C30 125.7(6) . . ? C26 C27 C30 125.9(6) . . ? C28 C27 Sc1 73.4(3) . . ? C26 C27 Sc1 72.9(3) . . ? C30 C27 Sc1 125.8(4) . . ? C27 C28 C24 109.1(5) . . ? C27 C28 C29 123.6(5) . . ? C24 C28 C29 126.8(5) . . ? C27 C28 Sc1 74.3(3) . . ? C24 C28 Sc1 72.3(3) . . ? C29 C28 Sc1 126.0(4) . . ? C37 C36 O2 108.8(6) . . ? C36 C37 C38 109.2(6) . . ? C37 C38 C39 103.3(6) . . ? O2 C39 C38 105.2(5) . . ? C41 C40 C44 106.2(5) . . ? C41 C40 Si2 123.9(4) . . ? C44 C40 Si2 126.9(4) . . ? C41 C40 Sc2 72.8(3) . . ? C44 C40 Sc2 75.3(3) . . ? Si2 C40 Sc2 132.4(3) . . ? C42 C41 C40 109.8(5) . . ? C42 C41 C45 120.3(5) . . ? C40 C41 C45 129.7(5) . . ? C42 C41 Sc2 76.2(3) . . ? C40 C41 Sc2 73.9(3) . . ? C45 C41 Sc2 120.2(4) . . ? C41 C42 C43 107.2(5) . . ? C41 C42 C46 127.1(5) . . ? C43 C42 C46 125.6(5) . . ? C41 C42 Sc2 71.0(3) . . ? C43 C42 Sc2 74.7(3) . . ? C46 C42 Sc2 122.8(4) . . ? C44 C43 C42 108.6(5) . . ? C44 C43 C47 125.8(5) . . ? C42 C43 C47 124.9(5) . . ? C44 C43 Sc2 73.0(3) . . ? C42 C43 Sc2 72.9(3) . . ? C47 C43 Sc2 127.6(4) . . ? C43 C44 C40 108.2(5) . . ? C43 C44 C48 123.3(5) . . ? C40 C44 C48 127.9(5) . . ? C43 C44 Sc2 74.8(3) . . ? C40 C44 Sc2 71.3(3) . . ? C48 C44 Sc2 126.1(4) . . ? C8 N1 C9 112.8(4) . . ? C8 N1 C10 109.2(4) . . ? C9 N1 C10 107.3(5) . . ? C8 N1 Sc1 103.8(3) . . ? C9 N1 Sc1 112.8(3) . . ? C10 N1 Sc1 111.0(3) . . ? C15 N2 C18 113.9(4) . . ? C15 N2 C19 109.7(4) . . ? C18 N2 C19 107.2(5) . . ? C15 N2 Sc2 104.1(3) . . ? C18 N2 Sc2 114.1(4) . . ? C19 N2 Sc2 107.7(3) . . ? C20 O1 C23 108.7(4) . . ? C20 O1 Sc1 126.7(3) . . ? C23 O1 Sc1 124.5(3) . . ? C39 O2 C36 106.8(5) . . ? C39 O2 Sc2 126.4(3) . . ? C36 O2 Sc2 126.4(4) . . ? O1 Sc1 C1 84.12(17) . . ? O1 Sc1 N1 127.56(16) . . ? C1 Sc1 N1 71.00(17) . . ? O1 Sc1 C25 96.47(17) . . ? C1 Sc1 C25 136.5(2) . . ? N1 Sc1 C25 133.28(18) . . ? O1 Sc1 Cl1 82.72(11) . . ? C1 Sc1 Cl1 132.37(17) . . ? N1 Sc1 Cl1 81.68(11) . . ? C25 Sc1 Cl1 90.50(15) . . ? O1 Sc1 C24 130.14(17) . . ? C1 Sc1 C24 127.4(2) . . ? N1 Sc1 C24 100.94(18) . . ? C25 Sc1 C24 33.67(18) . . ? Cl1 Sc1 C24 95.05(14) . . ? O1 Sc1 C26 81.78(18) . . ? C1 Sc1 C26 105.9(2) . . ? N1 Sc1 C26 148.58(19) . . ? C25 Sc1 C26 32.57(18) . . ? Cl1 Sc1 C26 117.07(16) . . ? C24 Sc1 C26 54.99(18) . . ? O1 Sc1 C28 133.64(18) . . ? C1 Sc1 C28 94.4(2) . . ? N1 Sc1 C28 94.65(17) . . ? C25 Sc1 C28 54.55(19) . . ? Cl1 Sc1 C28 126.76(14) . . ? C24 Sc1 C28 33.20(17) . . ? C26 Sc1 C28 54.00(19) . . ? O1 Sc1 C27 102.28(18) . . ? C1 Sc1 C27 82.9(2) . . ? N1 Sc1 C27 118.71(19) . . ? C25 Sc1 C27 54.27(19) . . ? Cl1 Sc1 C27 144.63(14) . . ? C24 Sc1 C27 54.79(18) . . ? C26 Sc1 C27 32.69(19) . . ? C28 Sc1 C27 32.32(18) . . ? O2 Sc2 C17 83.58(17) . . ? O2 Sc2 C41 92.32(17) . . ? C17 Sc2 C41 132.0(2) . . ? O2 Sc2 N2 128.26(16) . . ? C17 Sc2 N2 70.79(17) . . ? C41 Sc2 N2 138.08(18) . . ? O2 Sc2 Cl2 83.63(11) . . ? C17 Sc2 Cl2 132.19(16) . . ? C41 Sc2 Cl2 94.35(14) . . ? N2 Sc2 Cl2 81.99(11) . . ? O2 Sc2 C40 125.20(17) . . ? C17 Sc2 C40 131.63(19) . . ? C41 Sc2 C40 33.28(17) . . ? N2 Sc2 C40 104.88(17) . . ? Cl2 Sc2 C40 92.48(14) . . ? O2 Sc2 C44 136.41(18) . . ? C17 Sc2 C44 98.3(2) . . ? C41 Sc2 C44 54.44(19) . . ? N2 Sc2 C44 92.33(18) . . ? Cl2 Sc2 C44 121.91(14) . . ? C40 Sc2 C44 33.47(17) . . ? O2 Sc2 C42 82.67(17) . . ? C17 Sc2 C42 99.7(2) . . ? C41 Sc2 C42 32.79(17) . . ? N2 Sc2 C42 144.15(17) . . ? Cl2 Sc2 C42 123.96(15) . . ? C40 Sc2 C42 54.98(18) . . ? C44 Sc2 C42 53.95(18) . . ? O2 Sc2 C43 107.16(17) . . ? C17 Sc2 C43 81.7(2) . . ? C41 Sc2 C43 53.96(18) . . ? N2 Sc2 C43 112.28(17) . . ? Cl2 Sc2 C43 145.99(14) . . ? C40 Sc2 C43 54.64(18) . . ? C44 Sc2 C43 32.16(17) . . ? C42 Sc2 C43 32.40(18) . . ? C35 Si1 C33 107.8(4) . . ? C35 Si1 C24 113.2(3) . . ? C33 Si1 C24 113.9(3) . . ? C35 Si1 C34 105.5(3) . . ? C33 Si1 C34 108.6(3) . . ? C24 Si1 C34 107.4(3) . . ? C49 Si2 C40 106.6(3) . . ? C49 Si2 C50 107.1(4) . . ? C40 Si2 C50 115.9(3) . . ? C49 Si2 C51 107.3(3) . . ? C40 Si2 C51 115.8(3) . . ? C50 Si2 C51 103.5(3) . . ? 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 C1 C2 1.486(7) . ? C1 Sc1 2.266(5) . ? C2 C4 1.394(7) . ? C2 C8 1.408(7) . ? C4 C5 1.393(7) . ? C5 C6 1.386(8) . ? C6 C7 1.417(7) . ? C6 C11 1.474(7) . ? C7 C8 1.378(7) . ? C8 N1 1.462(6) . ? C9 N1 1.478(6) . ? C10 N1 1.500(7) . ? C11 C12 1.388(7) . ? C11 C16 1.400(7) . ? C12 C13 1.377(7) . ? C13 C14 1.414(7) . ? C14 C15 1.396(7) . ? C14 C17 1.466(7) . ? C15 C16 1.394(7) . ? C15 N2 1.466(6) . ? C17 Sc2 2.265(5) . ? C18 N2 1.478(7) . ? C19 N2 1.479(7) . ? C20 O1 1.445(7) . ? C20 C21 1.488(9) . ? C21 C22 1.470(10) . ? C22 C23 1.429(9) . ? C23 O1 1.471(7) . ? C24 C28 1.433(7) . ? C24 C25 1.438(8) . ? C24 Si1 1.882(6) . ? C24 Sc1 2.492(6) . ? C25 C26 1.399(8) . ? C25 C32 1.514(8) . ? C25 Sc1 2.474(6) . ? C26 C27 1.420(8) . ? C26 C31 1.522(8) . ? C26 Sc1 2.513(6) . ? C27 C28 1.407(8) . ? C27 C30 1.500(8) . ? C27 Sc1 2.533(6) . ? C28 C29 1.515(8) . ? C28 Sc1 2.521(6) . ? C33 Si1 1.865(7) . ? C34 Si1 1.883(6) . ? C35 Si1 1.864(7) . ? C36 C37 1.399(10) . ? C36 O2 1.458(7) . ? C37 C38 1.462(10) . ? C38 C39 1.519(8) . ? C39 O2 1.453(6) . ? C40 C41 1.414(7) . ? C40 C44 1.442(7) . ? C40 Si2 1.877(6) . ? C40 Sc2 2.477(6) . ? C41 C42 1.410(7) . ? C41 C45 1.509(8) . ? C41 Sc2 2.462(6) . ? C42 C43 1.418(8) . ? C42 C46 1.510(8) . ? C42 Sc2 2.529(6) . ? C43 C44 1.407(8) . ? C43 C47 1.503(7) . ? C43 Sc2 2.552(5) . ? C44 C48 1.497(8) . ? C44 Sc2 2.529(6) . ? C49 Si2 1.862(7) . ? C50 Si2 1.880(7) . ? C51 Si2 1.889(7) . ? N1 Sc1 2.454(4) . ? N2 Sc2 2.465(5) . ? O1 Sc1 2.262(4) . ? O2 Sc2 2.262(4) . ? Cl1 Sc1 2.4753(18) . ? Cl2 Sc2 2.4732(17) . ?