#------------------------------------------------------------------------------ #$Date: 2020-04-30 23:52:40 +0300 (Thu, 30 Apr 2020) $ #$Revision: 251331 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557965.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_1557965 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 'C25 H41 Cl N O Sc Si' _chemical_formula_sum 'C25 H41 Cl N O Sc Si' _chemical_formula_weight 480.09 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 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 90 _cell_angle_beta 101.1280(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.8573(13) _cell_length_b 8.7978(7) _cell_length_c 20.6966(18) _cell_measurement_reflns_used 4624 _cell_measurement_temperature 193(2) _cell_measurement_theta_max 26.12 _cell_measurement_theta_min 2.52 _cell_volume 2654.4(4) _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 0.994 _diffrn_measured_fraction_theta_max 0.994 _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 0.0279 _diffrn_reflns_av_unetI/netI 0.0324 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 13165 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 1.397 _exptl_absorpt_coefficient_mu 0.439 _exptl_absorpt_correction_T_max 0.945 _exptl_absorpt_correction_T_min 0.924 _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 Colorless _exptl_crystal_density_diffrn 1.201 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Block _exptl_crystal_F_000 1032 _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.130 _refine_diff_density_max 0.555 _refine_diff_density_min -0.416 _refine_diff_density_rms 0.062 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 271 _refine_ls_number_reflns 4661 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.037 _refine_ls_R_factor_all 0.0603 _refine_ls_R_factor_gt 0.0499 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0825P)^2^+1.3287P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1329 _refine_ls_wR_factor_ref 0.1427 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3824 _reflns_number_total 4661 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ma9b02602_si_002.cif _cod_data_source_block D195 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1557965 _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 0.913 _shelx_estimated_absorpt_t_max 0.945 _shelx_res_file ; TITL 001 in P2(1)/c shelx.res created by SHELXL-2018/3 at 16:24:15 on 17-Aug-2019 CELL 0.71073 14.8573 8.7978 20.6966 90.000 101.128 90.000 ZERR 4.00 0.0013 0.0007 0.0018 0.000 0.001 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H O SI CL SC N UNIT 100 164 4 4 4 4 4 MERG 2 OMIT -2.00 50.00 OMIT -6 1 5 OMIT 6 3 0 OMIT 4 0 6 OMIT -7 1 7 OMIT 1 1 9 OMIT -5 1 7 OMIT 4 0 10 OMIT 10 7 3 OMIT 1 2 9 OMIT -4 5 3 OMIT -8 0 6 OMIT 7 7 8 OMIT -6 1 1 OMIT 2 2 0 OMIT -3 0 8 OMIT 0 1 2 OMIT -3 1 2 OMIT 0 2 0 OMIT 1 1 7 OMIT -6 2 12 OMIT 7 3 2 OMIT 9 2 2 OMIT -5 2 9 OMIT 9 0 4 OMIT 6 3 1 OMIT -4 0 4 FMAP 2 PLAN 5 SIZE 0.130 0.150 0.210 ACTA L.S. 10 TEMP -80.00 WGHT 0.082500 1.328700 FVAR 0.33471 C1 1 0.146508 0.001497 -0.021976 11.00000 0.03592 0.02969 = 0.07210 -0.00095 0.00945 -0.00503 AFIX 23 H1A 2 0.183490 -0.092882 -0.016755 11.00000 -1.20000 H1B 2 0.090597 -0.016768 -0.003705 11.00000 -1.20000 AFIX 0 C2 1 0.120509 0.039927 -0.092198 11.00000 0.03036 0.04403 = 0.05742 -0.00938 0.00458 -0.00559 C3 1 0.119585 -0.064450 -0.144010 11.00000 0.04582 0.05333 = 0.08431 -0.02555 0.00301 -0.00613 AFIX 43 H3 2 0.133689 -0.168076 -0.133818 11.00000 -1.20000 AFIX 0 C4 1 0.098816 -0.020229 -0.208879 11.00000 0.05604 0.09967 = 0.06290 -0.03581 0.00378 -0.01213 AFIX 43 H4 2 0.100573 -0.093036 -0.242511 11.00000 -1.20000 AFIX 0 C5 1 0.075776 0.126210 -0.225690 11.00000 0.06216 0.10087 = 0.05168 -0.01080 -0.00468 -0.01753 AFIX 43 H5 2 0.059710 0.154812 -0.270707 11.00000 -1.20000 AFIX 0 C6 1 0.075969 0.233700 -0.176304 11.00000 0.05337 0.06541 = 0.05882 0.00188 -0.00966 -0.00809 AFIX 43 H6 2 0.059875 0.336196 -0.187486 11.00000 -1.20000 AFIX 0 C7 1 0.099835 0.190585 -0.110403 11.00000 0.03102 0.04713 = 0.05261 -0.00557 0.00077 -0.00467 C8 1 0.123902 0.456181 -0.075236 11.00000 0.04265 0.03817 = 0.07159 0.00610 -0.00055 0.00326 AFIX 33 H8A 2 0.128234 0.522564 -0.036734 11.00000 -1.50000 H8B 2 0.181380 0.460911 -0.091747 11.00000 -1.50000 H8C 2 0.073086 0.489858 -0.109772 11.00000 -1.50000 AFIX 0 C9 1 0.019190 0.299673 -0.031476 11.00000 0.03200 0.05178 = 0.08497 -0.00589 0.01063 0.00306 AFIX 33 H9A 2 0.023719 0.372263 0.004926 11.00000 -1.50000 H9B 2 -0.031149 0.329574 -0.067143 11.00000 -1.50000 H9C 2 0.007299 0.197789 -0.015911 11.00000 -1.50000 AFIX 0 C10 1 0.160206 0.091079 0.172345 11.00000 0.06237 0.09095 = 0.07351 0.01433 0.03908 0.00148 AFIX 23 H10A 2 0.093563 0.097122 0.154275 11.00000 -1.20000 H10B 2 0.181305 0.190057 0.192502 11.00000 -1.20000 AFIX 0 C11 1 0.181260 -0.036732 0.222435 11.00000 0.09685 0.12529 = 0.07599 0.03701 0.04112 0.00371 AFIX 23 H11A 2 0.227712 -0.003575 0.260791 11.00000 -1.20000 H11B 2 0.125025 -0.067302 0.238102 11.00000 -1.20000 AFIX 0 C12 1 0.217013 -0.166121 0.188201 11.00000 0.09572 0.08106 = 0.06730 0.02694 0.01241 -0.01861 AFIX 23 H12A 2 0.281395 -0.188799 0.208899 11.00000 -1.20000 H12B 2 0.179535 -0.258417 0.190214 11.00000 -1.20000 AFIX 0 C13 1 0.210853 -0.116402 0.118638 11.00000 0.07016 0.05319 = 0.07657 0.01972 0.00970 -0.01064 AFIX 23 H13A 2 0.264182 -0.153616 0.100990 11.00000 -1.20000 H13B 2 0.153911 -0.154878 0.090452 11.00000 -1.20000 AFIX 0 C14 1 0.390623 0.271462 0.071773 11.00000 0.03045 0.02524 = 0.03335 0.00215 0.00651 0.00047 C15 1 0.392812 0.110563 0.064925 11.00000 0.03108 0.02705 = 0.04679 0.00517 0.00785 0.00303 C16 1 0.365061 0.072199 -0.001644 11.00000 0.02956 0.03300 = 0.04996 -0.00809 0.01208 -0.00072 C17 1 0.346662 0.209439 -0.038286 11.00000 0.02737 0.04021 = 0.03834 -0.00339 0.01112 -0.00206 C18 1 0.362831 0.331171 0.006699 11.00000 0.02732 0.02849 = 0.03493 0.00371 0.00708 -0.00109 C19 1 0.429804 -0.000382 0.119381 11.00000 0.05258 0.03121 = 0.07196 0.01742 -0.00057 0.00731 AFIX 33 H19A 2 0.444318 0.053947 0.161445 11.00000 -1.50000 H19B 2 0.383569 -0.078544 0.121786 11.00000 -1.50000 H19C 2 0.485503 -0.048463 0.110210 11.00000 -1.50000 AFIX 0 C20 1 0.365484 -0.085578 -0.030166 11.00000 0.05056 0.03733 = 0.08058 -0.02165 0.01963 0.00119 AFIX 33 H20A 2 0.342850 -0.081444 -0.077854 11.00000 -1.50000 H20B 2 0.428177 -0.125778 -0.021181 11.00000 -1.50000 H20C 2 0.325700 -0.151987 -0.009989 11.00000 -1.50000 AFIX 0 C21 1 0.326932 0.220246 -0.112292 11.00000 0.04329 0.07161 = 0.03361 -0.00636 0.00964 -0.00341 AFIX 33 H21A 2 0.318466 0.117938 -0.131218 11.00000 -1.50000 H21B 2 0.270988 0.279908 -0.126838 11.00000 -1.50000 H21C 2 0.378500 0.269926 -0.126982 11.00000 -1.50000 AFIX 0 C22 1 0.357512 0.496861 -0.012594 11.00000 0.04253 0.03369 = 0.04524 0.01388 0.00214 -0.00488 AFIX 33 H22A 2 0.371453 0.559948 0.027107 11.00000 -1.50000 H22B 2 0.402050 0.517968 -0.040738 11.00000 -1.50000 H22C 2 0.295579 0.520242 -0.036678 11.00000 -1.50000 AFIX 0 C23 1 0.423608 0.583896 0.142899 11.00000 0.08657 0.04173 = 0.06399 -0.01692 -0.00381 -0.00316 AFIX 33 H23A 2 0.451025 0.619702 0.106231 11.00000 -1.50000 H23B 2 0.358304 0.610279 0.134586 11.00000 -1.50000 H23C 2 0.454625 0.632276 0.183827 11.00000 -1.50000 AFIX 0 C24 1 0.562970 0.335384 0.174114 11.00000 0.04654 0.07584 = 0.04368 -0.00187 -0.00275 -0.00867 AFIX 33 H24A 2 0.573245 0.225562 0.178754 11.00000 -1.50000 H24B 2 0.593908 0.374742 0.139834 11.00000 -1.50000 H24C 2 0.587716 0.385641 0.216038 11.00000 -1.50000 AFIX 0 C25 1 0.382998 0.314269 0.221192 11.00000 0.05846 0.08709 = 0.03658 -0.00051 0.01081 -0.00364 AFIX 33 H25A 2 0.388528 0.203847 0.226824 11.00000 -1.50000 H25B 2 0.414339 0.364805 0.261497 11.00000 -1.50000 H25C 2 0.318017 0.342808 0.212256 11.00000 -1.50000 AFIX 0 O1 3 0.210404 0.050779 0.121438 11.00000 0.04969 0.05356 = 0.05667 0.01354 0.02287 0.00000 SI1 4 0.436641 0.374087 0.150586 11.00000 0.04307 0.03893 = 0.03299 -0.00225 0.00316 -0.00328 CL1 5 0.182324 0.412687 0.094413 11.00000 0.05143 0.05061 = 0.05651 -0.01252 0.01113 0.01479 SC1 6 0.229137 0.194074 0.034207 11.00000 0.02965 0.02671 = 0.03983 0.00091 0.00991 0.00064 N1 7 0.107387 0.298744 -0.056387 11.00000 0.02967 0.03689 = 0.05690 -0.00098 0.00373 0.00038 HKLF 4 REM 001 in P2(1)/c REM wR2 = 0.1427, GooF = S = 1.037, Restrained GooF = 1.037 for all data REM R1 = 0.0499 for 3824 Fo > 4sig(Fo) and 0.0603 for all 4661 data REM 271 parameters refined using 0 restraints END WGHT 0.0847 1.3032 REM Highest difference peak 0.555, deepest hole -0.416, 1-sigma level 0.062 Q1 1 0.2599 -0.0876 0.1526 11.00000 0.05 0.55 Q2 1 0.3155 0.5575 0.0105 11.00000 0.05 0.48 Q3 1 0.4172 0.5391 -0.0005 11.00000 0.05 0.47 Q4 1 0.3356 0.5081 -0.0580 11.00000 0.05 0.45 Q5 1 0.4862 0.0219 0.1316 11.00000 0.05 0.43 ; _shelx_res_checksum 78268 _shelx_hkl_file ; -1 0 0 2.53 0.25 -2 0 0 789.14 17.68 2 0 0 785.58 18.48 3 0 0 1395.11 32.56 -3 0 0 1432.77 31.21 -4 0 0 5286.35 112.19 4 0 0 5098.89 117.26 -5 0 0 2379.65 51.84 5 0 0 2327.80 54.10 -6 0 0 405.51 10.43 6 0 0 404.13 10.80 7 0 0 321.84 9.22 -7 0 0 326.85 8.95 -8 0 0 0.40 0.79 8 0 0 0.50 0.78 9 0 0 836.17 21.14 -9 0 0 804.30 20.28 10 0 0 1.25 0.93 -10 0 0 0.96 0.89 -11 0 0 10.48 1.74 11 0 0 9.40 1.72 12 0 0 8.29 1.76 -12 0 0 4.81 1.57 13 0 0 -0.07 1.21 -13 0 0 1.53 1.08 14 0 0 16.66 2.46 -14 0 0 13.43 2.29 -15 0 0 147.45 6.92 15 0 0 146.37 6.88 -16 0 0 7.15 2.02 -17 0 0 7.57 2.07 -18 0 0 27.34 3.36 0 -1 0 0.92 0.25 1 -1 0 5027.29 120.62 1 -1 0 5442.55 119.33 -1 -1 0 5263.33 116.78 -1 -1 0 5387.60 119.96 -2 -1 0 10.76 0.73 -2 1 0 9.21 0.62 2 -1 0 10.97 0.85 2 -1 0 10.27 0.62 -3 -1 0 645.89 14.86 -3 -1 0 628.28 14.75 3 -1 0 647.03 14.67 3 -1 0 650.06 15.51 -4 -1 0 61.88 2.39 4 -1 0 62.18 2.54 4 -1 0 63.33 1.73 -4 1 0 52.33 2.20 -4 -1 0 68.44 2.11 -5 1 0 -0.25 0.51 -5 -1 0 -0.02 0.57 -5 -1 0 0.58 0.38 5 -1 0 0.09 0.58 5 -1 0 0.44 0.19 6 -1 0 547.69 14.30 6 1 0 553.82 13.99 -6 1 0 531.25 13.44 -6 -1 0 551.80 13.69 -6 -1 0 570.91 13.01 -7 -1 0 122.70 4.50 -7 -1 0 126.80 3.57 7 1 0 123.38 4.45 7 -1 0 119.47 4.65 -7 1 0 123.10 4.38 -8 -1 0 247.65 6.07 8 -1 0 224.44 7.57 -8 1 0 234.19 7.18 8 1 0 229.63 7.28 -8 -1 0 233.63 7.26 -9 -1 0 2.88 1.01 9 -1 0 3.78 1.16 9 1 0 2.40 1.05 -9 1 0 3.57 1.11 10 1 0 24.73 2.20 -10 -1 0 19.98 2.11 10 -1 0 23.42 2.32 -10 1 0 24.06 2.06 11 -1 0 1.06 1.00 -11 1 0 1.79 0.96 -11 -1 0 0.12 0.87 -12 -1 0 -0.21 1.06 -12 1 0 0.66 1.02 12 -1 0 1.96 1.33 -13 1 0 14.14 2.23 -13 -1 0 10.89 2.03 13 -1 0 12.14 2.29 -14 1 0 91.84 5.05 14 -1 0 97.55 5.36 -14 -1 0 92.81 5.15 -15 -1 0 1.48 1.25 15 -1 0 -0.02 1.38 -15 1 0 0.08 1.21 -16 1 0 16.04 2.66 16 -1 0 11.01 2.47 -16 -1 0 15.92 2.67 -17 -1 0 9.97 2.25 -17 1 0 9.52 2.18 17 -1 0 8.17 2.40 18 -1 0 13.87 2.77 -18 -1 0 12.76 2.40 -18 1 0 19.88 2.88 0 -2 0 68.02 1.79 0 -2 0 68.87 2.47 1 -2 0 49.29 2.02 -1 -2 0 51.27 1.60 -1 -2 0 53.50 2.12 2 -2 0 3.48 0.64 -2 -2 0 2.26 0.49 2 -2 0 4.67 0.76 -2 -2 0 3.61 0.69 -2 2 0 2.92 0.42 -3 -2 0 1445.32 32.09 3 -2 0 1451.84 32.69 -3 2 0 1487.58 31.86 3 -2 0 1409.94 33.76 4 -2 0 721.27 17.93 -4 2 0 740.15 16.69 -4 -2 0 730.27 17.28 4 -2 0 724.54 16.83 -4 -2 0 719.71 16.94 -5 2 0 0.84 0.58 -5 -2 0 0.77 0.65 5 -2 0 1.17 0.44 5 -2 0 0.89 0.68 -5 -2 0 1.19 0.59 6 -2 0 292.85 8.83 -6 -2 0 302.48 8.35 -6 -2 0 308.46 8.04 6 -2 0 304.90 7.37 -7 -2 0 216.43 6.75 7 -2 0 205.31 7.05 7 -2 0 226.39 5.47 -7 -2 0 225.74 6.23 8 -2 0 47.28 3.04 -8 -2 0 52.01 2.33 -8 -2 0 53.79 2.98 -8 2 0 47.67 2.64 -9 2 0 77.57 3.57 9 -2 0 72.72 3.89 -9 -2 0 78.64 2.99 -9 -2 0 69.97 3.60 -10 -2 0 0.42 0.92 10 -2 0 3.17 1.27 -10 2 0 1.54 0.72 -11 -2 0 64.83 3.76 11 -2 0 61.46 3.91 -11 2 0 57.52 3.35 12 -2 0 20.95 2.71 -12 2 0 19.35 2.29 -12 -2 0 21.14 2.67 -13 -2 0 111.93 5.64 13 -2 0 120.83 5.95 -13 2 0 113.49 5.39 14 -2 0 1.25 1.42 -14 -2 0 5.73 1.82 -14 2 0 6.78 1.65 15 -2 0 14.63 2.74 -15 -2 0 18.56 2.89 -15 2 0 14.36 2.39 16 -2 0 30.33 3.62 -16 2 0 27.84 3.22 -16 -2 0 36.20 3.69 17 -2 0 1.87 1.45 -17 -2 0 -0.44 1.05 -17 2 0 0.76 1.32 0 -3 0 0.41 0.22 0 -3 0 1.09 0.71 -1 -3 0 51.75 1.70 1 -3 0 48.44 2.37 -1 -3 0 53.07 2.44 -1 3 0 52.22 1.45 -2 -3 0 228.71 6.61 -2 3 0 228.89 5.36 -2 -3 0 220.02 5.70 2 -3 0 224.80 6.39 -3 -3 0 20.06 1.26 3 -3 0 14.96 1.32 3 -3 0 15.74 1.43 -3 3 0 19.25 0.99 -3 -3 0 14.27 1.40 -4 3 0 592.25 13.60 4 -3 0 601.59 15.16 4 -3 0 584.38 14.26 -4 -3 0 591.18 14.74 -4 -3 0 567.49 13.95 5 -3 0 33.80 2.23 -5 -3 0 35.83 2.03 5 -3 0 33.05 1.76 -5 3 0 38.24 1.78 -6 -3 0 5.09 1.04 -6 3 0 5.34 0.89 6 -3 0 6.61 0.83 -6 -3 0 5.44 1.05 6 -3 0 6.44 1.25 7 -3 0 272.60 7.05 -7 -3 0 268.22 7.78 -7 -3 0 270.75 8.01 -7 3 0 265.51 7.51 7 -3 0 259.17 8.53 -8 -3 0 128.07 4.53 -8 3 0 127.74 4.55 8 -3 0 123.02 5.22 -8 -3 0 118.53 4.80 -9 3 0 58.87 3.01 -9 -3 0 61.54 2.91 9 -3 0 59.62 3.69 -9 -3 0 50.52 3.13 -10 -3 0 88.90 4.39 10 -3 0 88.88 4.71 11 -3 0 7.59 1.95 -11 3 0 2.55 0.83 -11 -3 0 6.21 1.78 -12 -3 0 64.68 4.13 -12 3 0 60.77 3.61 12 -3 0 66.44 4.40 -13 -3 0 7.75 1.94 13 -3 0 9.30 2.15 -13 3 0 10.46 1.96 -14 -3 0 9.02 2.19 -14 3 0 8.28 1.77 14 -3 0 7.70 2.28 -15 3 0 24.10 2.86 -15 -3 0 21.70 2.93 15 -3 0 26.74 3.41 -16 -3 0 2.13 1.52 16 -3 0 -0.24 1.26 -16 3 0 0.20 1.25 17 -3 0 14.81 3.09 -17 -3 0 16.85 2.81 -17 3 0 12.10 2.41 0 -4 0 29.82 1.06 0 -4 0 26.95 2.07 -1 4 0 247.41 5.67 1 -4 0 233.18 7.25 -1 -4 0 242.26 5.99 -1 -4 0 254.30 7.53 -2 4 0 17.54 0.77 -2 -4 0 17.68 1.75 2 -4 0 17.61 1.65 -2 -4 0 18.49 1.14 -3 -4 0 51.47 2.22 -3 4 0 59.50 1.86 3 -4 0 59.36 2.94 3 -4 0 58.74 2.82 -3 -4 0 55.48 2.98 -4 -4 0 33.75 1.85 -4 4 0 30.39 1.44 4 -4 0 30.88 2.03 -4 -4 0 30.48 2.17 4 -4 0 30.10 2.15 -5 -4 0 250.17 7.14 5 -4 0 255.86 7.33 -5 -4 0 253.20 7.82 -5 4 0 256.96 6.62 5 -4 0 241.24 7.94 -6 -4 0 1.23 0.75 6 -4 0 3.24 1.17 -6 -4 0 4.31 1.05 -6 4 0 5.72 0.88 6 -4 0 4.86 1.03 7 -4 0 41.08 2.24 -7 -4 0 42.74 2.65 -7 -4 0 43.61 2.59 -7 4 0 41.44 2.12 7 -4 0 36.35 2.68 -8 4 0 184.57 5.94 -8 -4 0 196.24 6.55 8 -4 0 187.65 7.16 -8 -4 0 191.60 6.53 9 -4 0 10.88 1.99 -9 4 0 11.99 1.48 -9 -4 0 13.06 1.69 -9 -4 0 12.00 1.80 -10 -4 0 2.45 1.08 10 -4 0 4.03 1.62 -10 4 0 5.64 1.15 -10 -4 0 6.39 1.53 11 -4 0 48.14 3.72 -11 4 0 43.28 2.80 -11 -4 0 41.52 3.15 12 -4 0 -1.10 1.11 -12 4 0 0.98 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-23 12.24 2.59 7 3 -23 9.56 2.20 6 3 -23 24.79 3.45 6 3 -23 29.30 3.52 5 3 -23 -0.07 0.95 5 3 -23 1.24 1.21 4 3 -23 13.95 2.49 3 3 -23 -1.00 0.94 2 -3 -23 -0.28 1.36 2 3 -23 1.22 1.31 1 -3 -23 14.01 2.51 1 3 -23 15.03 2.68 0 -3 -23 0.07 1.14 0 3 -23 -0.63 1.17 -1 3 -23 11.69 2.33 -1 -3 -23 8.06 1.99 -2 3 -23 1.58 1.30 -2 -3 -23 0.63 1.46 -3 -3 -23 12.67 2.52 -3 3 -23 20.26 3.01 8 4 -23 9.79 2.50 8 -4 -23 11.25 2.47 8 4 -23 9.15 2.34 7 -4 -23 3.43 1.62 7 4 -23 0.23 1.01 7 4 -23 2.21 1.19 6 -4 -23 10.42 2.46 6 4 -23 8.58 2.12 6 4 -23 13.32 2.46 5 -4 -23 20.22 3.28 5 4 -23 15.29 2.77 4 -4 -23 5.63 1.96 4 4 -23 4.29 1.59 3 -4 -23 1.35 1.34 3 4 -23 0.88 1.40 2 -4 -23 0.80 1.10 2 4 -23 1.32 1.22 1 4 -23 -0.83 0.89 1 -4 -23 0.52 1.06 0 4 -23 -0.91 0.96 0 -4 -23 0.45 1.04 -1 4 -23 0.24 1.05 -1 -4 -23 1.65 1.10 4 -5 -23 -0.52 0.94 3 -5 -23 18.47 3.25 3 5 -23 21.43 2.99 10 0 -24 61.19 4.87 10 0 -24 59.82 4.98 9 0 -24 2.03 1.73 9 0 -24 -1.13 1.25 8 0 -24 40.43 4.10 8 0 -24 44.85 4.00 7 0 -24 3.34 1.61 7 0 -24 1.30 1.33 6 0 -24 1.21 1.49 5 0 -24 64.90 4.74 4 0 -24 31.25 3.61 3 0 -24 1.11 1.38 2 0 -24 9.60 2.27 1 0 -24 2.35 1.68 0 0 -24 0.82 1.52 -1 0 -24 13.90 2.67 -2 0 -24 20.43 3.09 -3 0 -24 5.21 1.80 9 1 -24 35.50 4.12 9 1 -24 36.72 4.21 9 -1 -24 36.99 3.97 9 -1 -24 34.69 3.87 8 1 -24 -0.24 1.51 8 -1 -24 -0.06 1.54 8 1 -24 -0.12 1.20 8 -1 -24 -1.35 1.00 7 -1 -24 3.62 1.86 7 -1 -24 4.99 1.81 7 1 -24 2.39 1.71 7 1 -24 3.87 1.66 6 1 -24 11.79 2.41 6 -1 -24 12.66 2.48 6 1 -24 6.50 2.19 5 -1 -24 -0.53 1.48 5 1 -24 2.73 1.49 4 1 -24 15.82 2.86 4 -1 -24 16.09 2.81 3 1 -24 43.56 4.06 3 -1 -24 33.79 3.69 2 -1 -24 -0.70 1.41 2 1 -24 -0.15 1.30 1 1 -24 0.28 1.37 1 -1 -24 3.20 1.56 0 1 -24 4.61 1.87 0 -1 -24 4.75 1.78 -1 1 -24 0.37 1.28 -1 -1 -24 3.36 1.58 -2 -1 -24 1.85 1.67 -2 1 -24 3.27 1.60 -3 1 -24 4.03 1.82 -3 -1 -24 4.98 1.76 9 2 -24 0.77 1.67 9 -2 -24 0.74 1.49 9 -2 -24 1.92 1.43 9 2 -24 3.74 1.72 8 -2 -24 1.52 1.29 8 -2 -24 0.85 1.48 8 2 -24 0.96 1.17 8 2 -24 -0.58 1.31 7 -2 -24 1.45 1.58 7 2 -24 4.52 1.60 7 2 -24 2.26 1.48 6 2 -24 4.36 1.73 6 2 -24 1.03 1.44 6 -2 -24 1.01 1.55 5 -2 -24 5.99 1.98 5 2 -24 6.01 1.91 4 2 -24 19.84 3.13 4 -2 -24 18.30 2.81 3 2 -24 8.01 2.31 3 -2 -24 6.26 2.00 2 2 -24 12.01 2.56 2 -2 -24 15.74 2.81 1 -2 -24 8.62 2.12 1 2 -24 6.21 2.09 0 2 -24 1.26 1.33 0 -2 -24 0.10 1.26 -1 2 -24 2.21 1.41 -1 -2 -24 4.06 1.78 -2 2 -24 3.30 1.51 -2 -2 -24 3.59 1.65 7 3 -24 2.60 1.35 7 3 -24 6.49 1.80 6 3 -24 2.03 1.04 6 3 -24 1.28 1.02 5 3 -24 18.19 2.91 4 3 -24 0.28 1.05 3 3 -24 8.39 1.98 2 3 -24 22.40 3.22 1 3 -24 16.78 2.79 1 -3 -24 12.26 2.51 0 -3 -24 0.65 1.57 0 3 -24 3.53 1.38 -1 -3 -24 4.92 1.76 -1 3 -24 4.38 1.67 4 -4 -24 2.39 1.21 4 4 -24 1.48 1.23 3 4 -24 -0.21 0.99 3 -4 -24 1.24 1.36 2 -4 -24 0.65 1.22 8 0 -25 1.41 1.55 8 0 -25 -0.20 1.06 7 0 -25 1.41 1.43 7 0 -25 -1.68 1.31 6 0 -25 -2.72 1.06 5 0 -25 -1.54 1.36 4 0 -25 1.58 1.56 3 0 -25 -0.64 1.22 2 0 -25 -0.82 1.11 1 0 -25 1.84 1.50 0 0 -25 2.21 1.54 -1 0 -25 -0.48 1.25 7 -1 -25 3.36 1.74 7 1 -25 3.68 1.55 7 1 -25 5.33 1.82 6 -1 -25 10.30 2.47 6 1 -25 7.34 2.13 5 -1 -25 13.33 2.71 5 1 -25 13.58 2.75 4 -1 -25 3.94 1.78 4 1 -25 3.36 1.75 3 1 -25 5.06 1.96 3 -1 -25 7.73 2.27 2 1 -25 22.59 3.36 2 -1 -25 22.62 3.40 1 1 -25 5.79 1.98 1 -1 -25 5.55 1.96 0 1 -25 4.87 1.83 0 -1 -25 4.51 1.90 6 -2 -25 15.28 2.80 6 2 -25 18.26 3.17 5 2 -25 2.25 1.58 5 -2 -25 -1.67 1.23 4 2 -25 -2.41 1.05 4 -2 -25 0.20 1.41 3 2 -25 4.58 1.76 3 -2 -25 6.68 1.90 2 2 -25 6.09 1.98 2 -2 -25 9.52 2.33 1 2 -25 19.36 3.28 1 -2 -25 19.80 3.05 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 -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.397 _diffrn_reflns_theta_max 26.38 _diffrn_reflns_av_unetI/netI 0.092406 _diffrn_reflns_number 15195 _diffrn_reflns_number_extinctions 0 _diffrn_reflns_number_accepted 15195 _diffrn_reflns_number_rejected 0 _diffrn_ambient_temperature 298(2) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0 _exptl_crystal_size_mid 0 _exptl_crystal_size_min 0 _exptl_crystal_density_method 'not measured' _exptl_crystal_F000 1119 _cell_length_a 14.8573(13) _cell_length_b 8.7978(7) _cell_length_c 20.6966(18) _cell_angle_alpha 90 _cell_angle_beta 101.1280(10) _cell_angle_gamma 90 _cell_volume 2654.4(4) _cell_measurement_temperature 298(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 0.313 _exptl_absorpt_correction_type none loop_ _atom_type_symbol _atom_type_number_in_cell C 120 H 240 Cl 3 N 3 O 3 Sc 3 _cell_formula_units_Z 3 _chemical_formula_moiety 'C40 H80 N1 O1 Cl1 Sc1' _chemical_formula_sum 'C40 H80 N1 O1 Cl1 Sc1' _chemical_compound_source ? _space_group_crystal_system ' ' _space_group_name_H-M_alt ' ' _space_group_name_Hall ? _space_group_IT_number 0 _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 64725 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 C1 C 0.14651(19) 0.0015(3) -0.02198(16) 0.0460(7) Uani 1 1 d . . . . . H1A H 0.183490 -0.092882 -0.016755 0.055 Uiso 1 1 calc R U . . . H1B H 0.090597 -0.016768 -0.003705 0.055 Uiso 1 1 calc R U . . . C2 C 0.12051(18) 0.0399(3) -0.09220(15) 0.0445(7) Uani 1 1 d . . . . . C3 C 0.1196(2) -0.0645(4) -0.1440(2) 0.0624(10) Uani 1 1 d . . . . . H3 H 0.133689 -0.168076 -0.133818 0.075 Uiso 1 1 calc R U . . . C4 C 0.0988(2) -0.0202(5) -0.2089(2) 0.0739(11) Uani 1 1 d . . . . . H4 H 0.100573 -0.093036 -0.242511 0.089 Uiso 1 1 calc R U . . . C5 C 0.0758(3) 0.1262(6) -0.22569(19) 0.0737(11) Uani 1 1 d . . . . . H5 H 0.059710 0.154812 -0.270707 0.088 Uiso 1 1 calc R U . . . C6 C 0.0760(2) 0.2337(4) -0.17630(17) 0.0619(9) Uani 1 1 d . . . . . H6 H 0.059875 0.336196 -0.187486 0.074 Uiso 1 1 calc R U . . . C7 C 0.09984(19) 0.1906(3) -0.11040(15) 0.0446(7) Uani 1 1 d . . . . . C8 C 0.1239(2) 0.4562(3) -0.07524(17) 0.0524(8) Uani 1 1 d . . . . . H8A H 0.128234 0.522564 -0.036734 0.079 Uiso 1 1 calc R U . . . H8B H 0.181380 0.460911 -0.091747 0.079 Uiso 1 1 calc R U . . . H8C H 0.073086 0.489858 -0.109772 0.079 Uiso 1 1 calc R U . . . C9 C 0.0192(2) 0.2997(4) -0.03148(19) 0.0563(9) Uani 1 1 d . . . . . H9A H 0.023719 0.372263 0.004926 0.085 Uiso 1 1 calc R U . . . H9B H -0.031149 0.329574 -0.067143 0.085 Uiso 1 1 calc R U . . . H9C H 0.007299 0.197789 -0.015911 0.085 Uiso 1 1 calc R U . . . C10 C 0.1602(3) 0.0911(5) 0.17235(19) 0.0721(11) Uani 1 1 d . . . . . H10A H 0.093563 0.097122 0.154275 0.087 Uiso 1 1 calc R U . . . H10B H 0.181305 0.190057 0.192502 0.087 Uiso 1 1 calc R U . . . C11 C 0.1813(3) -0.0367(6) 0.2224(2) 0.0961(15) Uani 1 1 d . . . . . H11A H 0.227712 -0.003575 0.260791 0.115 Uiso 1 1 calc R U . . . H11B H 0.125025 -0.067302 0.238102 0.115 Uiso 1 1 calc R U . . . C12 C 0.2170(3) -0.1661(5) 0.1882(2) 0.0818(13) Uani 1 1 d . . . . . H12A H 0.281395 -0.188799 0.208899 0.098 Uiso 1 1 calc R U . . . H12B H 0.179535 -0.258417 0.190214 0.098 Uiso 1 1 calc R U . . . C13 C 0.2109(3) -0.1164(4) 0.11864(19) 0.0672(10) Uani 1 1 d . . . . . H13A H 0.264182 -0.153616 0.100990 0.081 Uiso 1 1 calc R U . . . H13B H 0.153911 -0.154878 0.090452 0.081 Uiso 1 1 calc R U . . . C14 C 0.39062(16) 0.2715(3) 0.07177(12) 0.0296(5) Uani 1 1 d . . . . . C15 C 0.39281(17) 0.1106(3) 0.06493(14) 0.0349(6) Uani 1 1 d . . . . . C16 C 0.36506(17) 0.0722(3) -0.00164(14) 0.0369(6) Uani 1 1 d . . . . . C17 C 0.34666(17) 0.2094(3) -0.03829(13) 0.0347(6) Uani 1 1 d . . . . . C18 C 0.36283(16) 0.3312(3) 0.00670(12) 0.0301(5) Uani 1 1 d . . . . . C19 C 0.4298(2) -0.0004(3) 0.11938(18) 0.0536(8) Uani 1 1 d . . . . . H19A H 0.444318 0.053947 0.161445 0.080 Uiso 1 1 calc R U . . . H19B H 0.383569 -0.078544 0.121786 0.080 Uiso 1 1 calc R U . . . H19C H 0.485503 -0.048463 0.110210 0.080 Uiso 1 1 calc R U . . . C20 C 0.3655(2) -0.0856(3) -0.03017(18) 0.0552(8) Uani 1 1 d . . . . . H20A H 0.342850 -0.081444 -0.077854 0.083 Uiso 1 1 calc R U . . . H20B H 0.428177 -0.125778 -0.021181 0.083 Uiso 1 1 calc R U . . . H20C H 0.325700 -0.151987 -0.009989 0.083 Uiso 1 1 calc R U . . . C21 C 0.3269(2) 0.2202(4) -0.11229(14) 0.0492(8) Uani 1 1 d . . . . . H21A H 0.318466 0.117938 -0.131218 0.074 Uiso 1 1 calc R U . . . H21B H 0.270988 0.279908 -0.126838 0.074 Uiso 1 1 calc R U . . . H21C H 0.378500 0.269926 -0.126982 0.074 Uiso 1 1 calc R U . . . C22 C 0.35751(19) 0.4969(3) -0.01259(14) 0.0413(7) Uani 1 1 d . . . . . H22A H 0.371453 0.559948 0.027107 0.062 Uiso 1 1 calc R U . . . H22B H 0.402050 0.517968 -0.040738 0.062 Uiso 1 1 calc R U . . . H22C H 0.295579 0.520242 -0.036678 0.062 Uiso 1 1 calc R U . . . C23 C 0.4236(3) 0.5839(4) 0.14290(18) 0.0665(10) Uani 1 1 d . . . . . H23A H 0.451025 0.619702 0.106231 0.100 Uiso 1 1 calc R U . . . H23B H 0.358304 0.610279 0.134586 0.100 Uiso 1 1 calc R U . . . H23C H 0.454625 0.632276 0.183827 0.100 Uiso 1 1 calc R U . . . C24 C 0.5630(2) 0.3354(4) 0.17411(16) 0.0569(8) Uani 1 1 d . . . . . H24A H 0.573245 0.225562 0.178754 0.085 Uiso 1 1 calc R U . . . H24B H 0.593908 0.374742 0.139834 0.085 Uiso 1 1 calc R U . . . H24C H 0.587716 0.385641 0.216038 0.085 Uiso 1 1 calc R U . . . C25 C 0.3830(2) 0.3143(4) 0.22119(15) 0.0605(9) Uani 1 1 d . . . . . H25A H 0.388528 0.203847 0.226824 0.091 Uiso 1 1 calc R U . . . H25B H 0.414339 0.364805 0.261497 0.091 Uiso 1 1 calc R U . . . H25C H 0.318017 0.342808 0.212256 0.091 Uiso 1 1 calc R U . . . O1 O 0.21040(14) 0.0508(2) 0.12144(10) 0.0516(5) Uani 1 1 d . . . . . Si1 Si 0.43664(5) 0.37409(9) 0.15059(4) 0.0389(2) Uani 1 1 d . . . . . Cl1 Cl 0.18232(5) 0.41269(9) 0.09441(4) 0.0528(2) Uani 1 1 d . . . . . Sc1 Sc 0.22914(3) 0.19407(5) 0.03421(2) 0.03163(17) Uani 1 1 d . . . . . N1 N 0.10739(15) 0.2987(3) -0.05639(12) 0.0418(6) 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 0.0359(14) 0.0297(15) 0.072(2) -0.0010(14) 0.0095(14) -0.0050(12) C2 0.0304(14) 0.0440(17) 0.0574(18) -0.0094(14) 0.0046(13) -0.0056(12) C3 0.0458(18) 0.053(2) 0.084(3) -0.0255(18) 0.0030(17) -0.0061(15) C4 0.056(2) 0.100(3) 0.063(2) -0.036(2) 0.0038(18) -0.012(2) C5 0.062(2) 0.101(3) 0.052(2) -0.011(2) -0.0047(17) -0.018(2) C6 0.053(2) 0.065(2) 0.059(2) 0.0019(17) -0.0097(16) -0.0081(17) C7 0.0310(14) 0.0471(17) 0.0526(18) -0.0056(13) 0.0008(13) -0.0047(12) C8 0.0427(16) 0.0382(17) 0.072(2) 0.0061(15) -0.0005(15) 0.0033(13) C9 0.0320(15) 0.0518(19) 0.085(2) -0.0059(16) 0.0106(15) 0.0031(13) C10 0.062(2) 0.091(3) 0.074(2) 0.014(2) 0.039(2) 0.001(2) C11 0.097(3) 0.125(4) 0.076(3) 0.037(3) 0.041(3) 0.004(3) C12 0.096(3) 0.081(3) 0.067(3) 0.027(2) 0.012(2) -0.019(2) C13 0.070(2) 0.053(2) 0.077(2) 0.0197(18) 0.0097(19) -0.0106(17) C14 0.0304(13) 0.0252(13) 0.0334(13) 0.0021(10) 0.0065(10) 0.0005(10) C15 0.0311(13) 0.0271(13) 0.0468(15) 0.0052(11) 0.0078(11) 0.0030(10) C16 0.0296(13) 0.0330(14) 0.0500(16) -0.0081(12) 0.0121(12) -0.0007(11) C17 0.0274(13) 0.0402(15) 0.0383(14) -0.0034(11) 0.0111(11) -0.0021(11) C18 0.0273(12) 0.0285(13) 0.0349(13) 0.0037(10) 0.0071(10) -0.0011(10) C19 0.0526(18) 0.0312(16) 0.072(2) 0.0174(14) -0.0006(15) 0.0073(13) C20 0.0506(18) 0.0373(17) 0.081(2) -0.0216(15) 0.0196(17) 0.0012(14) C21 0.0433(16) 0.072(2) 0.0336(15) -0.0064(14) 0.0096(12) -0.0034(15) C22 0.0425(15) 0.0337(15) 0.0452(16) 0.0139(12) 0.0021(12) -0.0049(12) C23 0.087(3) 0.0417(18) 0.064(2) -0.0169(15) -0.0038(19) -0.0032(17) C24 0.0465(18) 0.076(2) 0.0437(17) -0.0019(15) -0.0027(14) -0.0087(16) C25 0.058(2) 0.087(3) 0.0366(17) -0.0005(15) 0.0108(15) -0.0036(18) O1 0.0497(12) 0.0536(13) 0.0567(13) 0.0135(10) 0.0229(10) 0.0000(10) Si1 0.0431(4) 0.0389(4) 0.0330(4) -0.0023(3) 0.0032(3) -0.0033(3) Cl1 0.0514(4) 0.0506(5) 0.0565(5) -0.0125(3) 0.0111(4) 0.0148(3) Sc1 0.0297(3) 0.0267(3) 0.0398(3) 0.00091(19) 0.0099(2) 0.00064(19) N1 0.0297(12) 0.0369(13) 0.0569(15) -0.0010(11) 0.0037(10) 0.0004(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' O O 0.0106 0.0060 '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' 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' N N 0.0061 0.0033 '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 110.30(18) . . ? C7 C2 C3 116.4(3) . . ? C7 C2 C1 119.2(3) . . ? C3 C2 C1 124.4(3) . . ? C4 C3 C2 121.7(4) . . ? C5 C4 C3 121.0(4) . . ? C4 C5 C6 119.4(4) . . ? C5 C6 C7 119.8(4) . . ? C6 C7 C2 121.6(3) . . ? C6 C7 N1 122.7(3) . . ? C2 C7 N1 115.7(3) . . ? O1 C10 C11 104.4(3) . . ? C12 C11 C10 106.6(3) . . ? C13 C12 C11 105.9(4) . . ? O1 C13 C12 104.8(3) . . ? C15 C14 C18 106.2(2) . . ? C15 C14 Si1 123.65(19) . . ? C18 C14 Si1 129.28(18) . . ? C15 C14 Sc1 74.58(14) . . ? C18 C14 Sc1 73.65(13) . . ? Si1 C14 Sc1 125.14(12) . . ? C16 C15 C14 109.2(2) . . ? C16 C15 C19 125.0(2) . . ? C14 C15 C19 125.4(3) . . ? C16 C15 Sc1 74.56(14) . . ? C14 C15 Sc1 72.16(14) . . ? C19 C15 Sc1 125.07(19) . . ? C15 C16 C17 108.0(2) . . ? C15 C16 C20 125.7(3) . . ? C17 C16 C20 125.9(3) . . ? C15 C16 Sc1 73.06(14) . . ? C17 C16 Sc1 73.37(14) . . ? C20 C16 Sc1 124.78(19) . . ? C18 C17 C16 107.6(2) . . ? C18 C17 C21 126.8(2) . . ? C16 C17 C21 125.1(2) . . ? C18 C17 Sc1 72.31(14) . . ? C16 C17 Sc1 73.79(14) . . ? C21 C17 Sc1 126.06(18) . . ? C17 C18 C14 108.9(2) . . ? C17 C18 C22 124.5(2) . . ? C14 C18 C22 126.5(2) . . ? C17 C18 Sc1 74.95(14) . . ? C14 C18 Sc1 72.78(13) . . ? C22 C18 Sc1 121.78(17) . . ? C10 O1 C13 106.3(3) . . ? C10 O1 Sc1 127.2(2) . . ? C13 O1 Sc1 121.5(2) . . ? C23 Si1 C25 107.05(18) . . ? C23 Si1 C14 112.91(14) . . ? C25 Si1 C14 113.93(14) . . ? C23 Si1 C24 106.54(17) . . ? C25 Si1 C24 107.57(15) . . ? C14 Si1 C24 108.48(13) . . ? O1 Sc1 C1 81.70(10) . . ? O1 Sc1 Cl1 86.63(6) . . ? C1 Sc1 Cl1 131.49(8) . . ? O1 Sc1 C14 99.44(8) . . ? C1 Sc1 C14 139.58(9) . . ? Cl1 Sc1 C14 88.71(6) . . ? O1 Sc1 C18 132.91(8) . . ? C1 Sc1 C18 128.41(10) . . ? Cl1 Sc1 C18 93.05(6) . . ? C14 Sc1 C18 33.57(8) . . ? O1 Sc1 C15 84.08(8) . . ? C1 Sc1 C15 108.25(10) . . ? Cl1 Sc1 C15 117.14(7) . . ? C14 Sc1 C15 33.26(8) . . ? C18 Sc1 C15 54.51(8) . . ? O1 Sc1 N1 128.11(8) . . ? C1 Sc1 N1 69.65(9) . . ? Cl1 Sc1 N1 81.87(6) . . ? C14 Sc1 N1 130.44(8) . . ? C18 Sc1 N1 98.24(8) . . ? C15 Sc1 N1 145.16(9) . . ? O1 Sc1 C17 135.41(8) . . ? C1 Sc1 C17 95.93(10) . . ? Cl1 Sc1 C17 123.77(7) . . ? C14 Sc1 C17 55.20(8) . . ? C18 Sc1 C17 32.74(8) . . ? C15 Sc1 C17 54.19(9) . . ? N1 Sc1 C17 91.02(8) . . ? O1 Sc1 C16 103.10(8) . . ? C1 Sc1 C16 85.22(10) . . ? Cl1 Sc1 C16 143.24(6) . . ? C14 Sc1 C16 54.93(8) . . ? C18 Sc1 C16 54.36(8) . . ? C15 Sc1 C16 32.39(9) . . ? N1 Sc1 C16 115.97(9) . . ? C17 Sc1 C16 32.84(9) . . ? C7 N1 C8 113.8(2) . . ? C7 N1 C9 109.0(2) . . ? C8 N1 C9 106.7(2) . . ? C7 N1 Sc1 105.72(16) . . ? C8 N1 Sc1 114.16(17) . . ? C9 N1 Sc1 107.24(19) . . ? 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 1.469(4) . ? C1 Sc1 2.276(3) . ? C2 C7 1.396(4) . ? C2 C3 1.410(4) . ? C3 C4 1.374(6) . ? C4 C5 1.361(6) . ? C5 C6 1.392(5) . ? C6 C7 1.394(5) . ? C7 N1 1.456(4) . ? C8 N1 1.472(4) . ? C9 N1 1.498(4) . ? C10 O1 1.448(4) . ? C10 C11 1.520(6) . ? C11 C12 1.492(7) . ? C12 C13 1.491(5) . ? C13 O1 1.472(4) . ? C14 C15 1.424(3) . ? C14 C18 1.430(3) . ? C14 Si1 1.874(3) . ? C14 Sc1 2.471(2) . ? C15 C16 1.401(4) . ? C15 C19 1.512(4) . ? C15 Sc1 2.502(2) . ? C16 C17 1.424(4) . ? C16 C20 1.509(4) . ? C16 Sc1 2.521(2) . ? C17 C18 1.409(4) . ? C17 C21 1.506(4) . ? C17 Sc1 2.516(2) . ? C18 C22 1.509(3) . ? C18 Sc1 2.482(2) . ? C23 Si1 1.860(3) . ? C24 Si1 1.877(3) . ? C25 Si1 1.870(3) . ? O1 Sc1 2.263(2) . ? Cl1 Sc1 2.4637(8) . ? Sc1 N1 2.515(2) . ?