#------------------------------------------------------------------------------ #$Date: 2019-11-17 15:43:50 +0200 (Sun, 17 Nov 2019) $ #$Revision: 230958 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/85/1548546.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_1548546 loop_ _publ_author_name 'Yu, Chao' 'Zhang, Pengfei' 'Gao, Fei' 'Zhang, Shaowen' 'Li, Xiaofang' _publ_section_title ; A displacement-type fluorescent probe reveals active species in the coordinative polymerization of olefins ; _journal_issue 5 _journal_name_full 'Polymer Chemistry' _journal_page_first 603 _journal_paper_doi 10.1039/C7PY01915G _journal_volume 9 _journal_year 2018 _chemical_formula_moiety 'C48 H61 N4 Sc Si' _chemical_formula_sum 'C48 H61 N4 Sc Si' _chemical_formula_weight 767.05 _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' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2017-04-13 _audit_creation_method ; Olex2 1.2 (compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324) ; _audit_update_record ; 2017-04-13 deposited with the CCDC. 2017-12-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 106.57(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.263(3) _cell_length_b 11.695(2) _cell_length_c 25.821(5) _cell_measurement_reflns_used 16187 _cell_measurement_temperature 153(2) _cell_measurement_theta_max 31.4970 _cell_measurement_theta_min 2.2295 _cell_volume 4417.7(16) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 153.15 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'multiwire proportional' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0578 _diffrn_reflns_av_unetI/netI 0.0676 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_number 65886 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.491 _diffrn_reflns_theta_min 2.235 _exptl_absorpt_coefficient_mu 0.230 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.9532 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2008)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.153 _exptl_crystal_description chip _exptl_crystal_F_000 1648 _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.326 _refine_diff_density_min -0.476 _refine_diff_density_rms 0.057 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.114 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 504 _refine_ls_number_reflns 14652 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.114 _refine_ls_R_factor_all 0.0748 _refine_ls_R_factor_gt 0.0603 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+0.7951P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1467 _refine_ls_wR_factor_ref 0.1564 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12156 _reflns_number_total 14652 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7py01915g2.cif _cod_data_source_block bo4538 _cod_depositor_comments 'Adding full bibliography for 1548544--1548547.cif.' _cod_original_cell_volume 4417.8(17) _cod_database_code 1548546 _shelx_shelxl_version_number 2014/7 _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_max 0.973 _shelx_estimated_absorpt_t_min 0.941 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C45(H45A,H45B) 2.b Aromatic/amide H refined with riding coordinates: C3(H3), C7(H7), C13(H13), C19(H19), C25(H25), C31(H31), C37(H37), C39(H39) 2.c Idealised Me refined as rotating group: C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B, H23C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C42(H42A, H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C) ; _shelx_res_file ; bo4538.res created by SHELXL-2014/7 TITL bo4538 in P2(1)/c CELL 0.71073 15.2634 11.6953 25.8206 90 106.573 90 ZERR 4 0.0031 0.0023 0.0052 0 0.03 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N Si Sc UNIT 192 244 16 4 4 L.S. 4 PLAN 20 SIZE 0.27 0.17 0.12 TEMP -120 BOND BOND $H CONF fmap 2 acta OMIT -1 0 2 OMIT 0 1 2 OMIT 0 1 1 OMIT 2 0 0 OMIT 1 0 2 REM REM REM WGHT 0.069600 0.795100 FVAR 2.18648 SC1 5 0.226314 0.739925 0.501345 11.00000 0.02771 0.02840 = 0.02310 0.00044 0.00279 0.00098 SI1 4 0.301985 1.024010 0.461051 11.00000 0.03792 0.03281 = 0.03850 -0.00448 0.01197 -0.00652 N1 3 0.215791 0.794702 0.580386 11.00000 0.03066 0.03034 = 0.02741 0.00030 0.00418 0.00478 N2 3 0.294642 0.594251 0.545700 11.00000 0.03406 0.02927 = 0.02518 -0.00201 0.00343 0.00255 N3 3 0.082753 0.687199 0.472676 11.00000 0.03111 0.03182 = 0.02484 0.00075 0.00674 -0.00174 N4 3 0.217422 0.704890 0.416511 11.00000 0.02690 0.03519 = 0.02920 -0.00142 0.00787 0.00071 C1 1 0.600514 0.647544 0.851640 11.00000 0.05841 0.07493 = 0.04059 -0.01075 -0.01608 0.01942 AFIX 137 H1A 2 0.567711 0.615414 0.875830 11.00000 -1.50000 H1B 2 0.624277 0.723291 0.864710 11.00000 -1.50000 H1C 2 0.651410 0.597093 0.850908 11.00000 -1.50000 AFIX 0 C2 1 0.536050 0.658071 0.795386 11.00000 0.04246 0.04659 = 0.03175 -0.00738 -0.00492 0.01289 C3 1 0.449498 0.609902 0.783032 11.00000 0.04640 0.04153 = 0.02762 0.00244 0.00512 0.00854 AFIX 43 H3 2 0.431305 0.571014 0.810578 11.00000 -1.20000 AFIX 0 C4 1 0.388466 0.616823 0.731474 11.00000 0.03427 0.03476 = 0.02698 0.00184 0.00603 0.00311 C5 1 0.415206 0.675985 0.691184 11.00000 0.02808 0.03083 = 0.02546 -0.00160 0.00307 0.00242 C6 1 0.501997 0.726196 0.702739 11.00000 0.03056 0.03705 = 0.03735 -0.00428 0.00656 -0.00045 C7 1 0.561365 0.715562 0.754811 11.00000 0.02998 0.04580 = 0.04643 -0.01231 -0.00086 -0.00011 AFIX 43 H7 2 0.620611 0.748495 0.762701 11.00000 -1.20000 AFIX 0 C8 1 0.295826 0.560721 0.720088 11.00000 0.04105 0.04670 = 0.04117 0.00758 0.01211 -0.00369 AFIX 137 H8A 2 0.291878 0.497522 0.694601 11.00000 -1.50000 H8B 2 0.248074 0.617024 0.704409 11.00000 -1.50000 H8C 2 0.287391 0.531199 0.753864 11.00000 -1.50000 AFIX 0 C9 1 0.530606 0.790239 0.659519 11.00000 0.04084 0.05172 = 0.05986 0.00204 0.01839 -0.00968 AFIX 137 H9A 2 0.535451 0.736747 0.631251 11.00000 -1.50000 H9B 2 0.590013 0.826675 0.675474 11.00000 -1.50000 H9C 2 0.484943 0.848904 0.643752 11.00000 -1.50000 AFIX 0 C10 1 0.349364 0.686573 0.635865 11.00000 0.02841 0.02842 = 0.02444 0.00137 0.00535 0.00063 C11 1 0.287433 0.778169 0.628101 11.00000 0.03043 0.02817 = 0.02484 0.00049 0.00587 0.00124 C12 1 0.281587 0.866673 0.666198 11.00000 0.03548 0.03010 = 0.02785 -0.00195 0.00930 0.00077 C13 1 0.206007 0.931166 0.640778 11.00000 0.03714 0.03120 = 0.03418 -0.00414 0.01055 0.00412 AFIX 43 H13 2 0.183370 0.995073 0.655704 11.00000 -1.20000 AFIX 0 C14 1 0.168261 0.885346 0.588642 11.00000 0.03333 0.03163 = 0.03308 0.00088 0.00901 0.00445 C15 1 0.343981 0.895985 0.720939 11.00000 0.04503 0.03874 = 0.02935 -0.00682 0.00584 0.00248 AFIX 137 H15A 2 0.350999 0.829153 0.744669 11.00000 -1.50000 H15B 2 0.317779 0.959394 0.736402 11.00000 -1.50000 H15C 2 0.403890 0.918541 0.717474 11.00000 -1.50000 AFIX 0 C16 1 0.086556 0.929904 0.546424 11.00000 0.04104 0.04084 = 0.03666 -0.00090 0.00366 0.01297 AFIX 137 H16A 2 0.095081 0.918551 0.510569 11.00000 -1.50000 H16B 2 0.079247 1.011652 0.552426 11.00000 -1.50000 H16C 2 0.031834 0.888687 0.548632 11.00000 -1.50000 AFIX 0 C17 1 0.353358 0.598792 0.598966 11.00000 0.03042 0.02994 = 0.02520 0.00092 0.00447 0.00269 C18 1 0.406489 0.495679 0.609033 11.00000 0.03608 0.03167 = 0.03058 0.00078 0.00627 0.00590 C19 1 0.376516 0.430148 0.562705 11.00000 0.04239 0.03003 = 0.03440 -0.00244 0.00793 0.00777 AFIX 43 H19 2 0.398425 0.356317 0.557384 11.00000 -1.20000 AFIX 0 C20 1 0.308353 0.491241 0.524982 11.00000 0.03900 0.02942 = 0.03034 -0.00296 0.00591 0.00105 C21 1 0.480321 0.456615 0.657960 11.00000 0.04510 0.04002 = 0.03499 0.00049 0.00117 0.01626 AFIX 137 H21A 2 0.530353 0.512336 0.666336 11.00000 -1.50000 H21B 2 0.503486 0.382007 0.650628 11.00000 -1.50000 H21C 2 0.455228 0.450050 0.688794 11.00000 -1.50000 AFIX 0 C22 1 0.256122 0.451342 0.469818 11.00000 0.04903 0.03448 = 0.03199 -0.00698 0.00519 -0.00103 AFIX 137 H22A 2 0.196831 0.490248 0.458596 11.00000 -1.50000 H22B 2 0.246491 0.368573 0.470493 11.00000 -1.50000 H22C 2 0.290800 0.469045 0.444197 11.00000 -1.50000 AFIX 0 C23 1 0.385498 0.671331 0.433460 11.00000 0.03048 0.06225 = 0.04971 -0.00333 0.01247 0.00337 AFIX 137 H23A 2 0.423271 0.738115 0.431614 11.00000 -1.50000 H23B 2 0.411580 0.603302 0.421345 11.00000 -1.50000 H23C 2 0.383881 0.660268 0.470798 11.00000 -1.50000 AFIX 0 C24 1 0.289905 0.690238 0.397554 11.00000 0.03156 0.03975 = 0.03850 -0.00315 0.01285 0.00087 C25 1 0.263887 0.696834 0.340887 11.00000 0.04070 0.04438 = 0.03729 -0.00630 0.02024 -0.00215 AFIX 43 H25 2 0.303318 0.687879 0.318586 11.00000 -1.20000 AFIX 0 C26 1 0.171514 0.718484 0.323207 11.00000 0.04115 0.03163 = 0.02971 -0.00302 0.01306 -0.00273 C27 1 0.140987 0.722058 0.371247 11.00000 0.03120 0.02776 = 0.02466 -0.00086 0.00783 -0.00045 C28 1 0.051091 0.733808 0.375165 11.00000 0.02934 0.02453 = 0.02597 -0.00057 0.00488 -0.00029 C29 1 0.022199 0.718447 0.422105 11.00000 0.02621 0.02976 = 0.02678 0.00038 0.00602 0.00056 C30 1 -0.069718 0.714262 0.426225 11.00000 0.02873 0.03306 = 0.03726 -0.00065 0.01027 0.00033 C31 1 -0.062309 0.676626 0.478029 11.00000 0.03667 0.03954 = 0.04098 -0.00047 0.01875 -0.00366 AFIX 43 H31 2 -0.111850 0.664319 0.492800 11.00000 -1.20000 AFIX 0 C32 1 0.029615 0.659718 0.504997 11.00000 0.03950 0.03264 = 0.03134 -0.00026 0.01392 -0.00426 C33 1 0.065290 0.613192 0.561180 11.00000 0.05607 0.04506 = 0.03206 0.00479 0.01447 -0.00823 AFIX 137 H33A 2 0.127621 0.584573 0.566654 11.00000 -1.50000 H33B 2 0.025870 0.550582 0.566258 11.00000 -1.50000 H33C 2 0.065707 0.674000 0.587363 11.00000 -1.50000 AFIX 0 C34 1 -0.160478 0.738412 0.385957 11.00000 0.03003 0.05499 = 0.05323 0.00506 0.01064 0.00448 AFIX 137 H34A 2 -0.157218 0.810964 0.367607 11.00000 -1.50000 H34B 2 -0.207819 0.743455 0.404731 11.00000 -1.50000 H34C 2 -0.175587 0.676567 0.359274 11.00000 -1.50000 AFIX 0 C35 1 -0.021668 0.760781 0.323882 11.00000 0.02995 0.03083 = 0.02513 0.00048 0.00374 -0.00106 C36 1 -0.071860 0.672488 0.291971 11.00000 0.03716 0.03428 = 0.03105 -0.00062 0.00528 -0.00514 C37 1 -0.138884 0.700566 0.244454 11.00000 0.04259 0.04227 = 0.03232 -0.00214 -0.00215 -0.01055 AFIX 43 H37 2 -0.172496 0.640890 0.222649 11.00000 -1.20000 AFIX 0 C38 1 -0.158011 0.813420 0.228017 11.00000 0.04162 0.04929 = 0.03164 0.00652 -0.00381 -0.00544 C39 1 -0.107599 0.899614 0.260387 11.00000 0.03971 0.03688 = 0.03550 0.00767 0.00111 -0.00023 AFIX 43 H39 2 -0.120168 0.977089 0.249809 11.00000 -1.20000 AFIX 0 C40 1 -0.039175 0.875345 0.307902 11.00000 0.03346 0.03144 = 0.02985 0.00146 0.00441 -0.00074 C41 1 0.015537 0.971338 0.340482 11.00000 0.04212 0.03042 = 0.04210 -0.00060 0.00206 -0.00081 AFIX 137 H41A 2 0.022562 0.958302 0.378947 11.00000 -1.50000 H41B 2 -0.016288 1.043973 0.329372 11.00000 -1.50000 H41C 2 0.075966 0.974250 0.334345 11.00000 -1.50000 AFIX 0 C42 1 -0.053220 0.548769 0.308158 11.00000 0.04818 0.03165 = 0.04273 -0.00339 0.00617 -0.00726 AFIX 137 H42A 2 0.012839 0.534907 0.318756 11.00000 -1.50000 H42B 2 -0.083133 0.499420 0.277547 11.00000 -1.50000 H42C 2 -0.077271 0.531708 0.338673 11.00000 -1.50000 AFIX 0 C43 1 -0.230429 0.843810 0.176374 11.00000 0.06323 0.06772 = 0.04435 0.01304 -0.01803 -0.00596 AFIX 137 H43A 2 -0.244904 0.776289 0.153006 11.00000 -1.50000 H43B 2 -0.207660 0.904900 0.157665 11.00000 -1.50000 H43C 2 -0.285670 0.869940 0.184973 11.00000 -1.50000 AFIX 0 C44 1 0.119444 0.734998 0.264696 11.00000 0.05345 0.04567 = 0.02871 -0.00038 0.01629 -0.00049 AFIX 137 H44A 2 0.094244 0.812601 0.259371 11.00000 -1.50000 H44B 2 0.069480 0.679328 0.254439 11.00000 -1.50000 H44C 2 0.160711 0.723813 0.242189 11.00000 -1.50000 AFIX 0 C45 1 0.314735 0.896131 0.504050 11.00000 0.04002 0.04031 = 0.03639 -0.00167 0.00741 -0.00860 AFIX 23 H45A 2 0.323503 0.927224 0.540842 11.00000 -1.20000 H45B 2 0.374858 0.864419 0.504019 11.00000 -1.20000 AFIX 0 C46 1 0.398444 1.129623 0.484751 11.00000 0.05182 0.04405 = 0.06213 -0.00312 0.00969 -0.01601 AFIX 137 H46A 2 0.403490 1.152553 0.521995 11.00000 -1.50000 H46B 2 0.386162 1.197140 0.461305 11.00000 -1.50000 H46C 2 0.455825 1.094080 0.483272 11.00000 -1.50000 AFIX 0 C47 1 0.195197 1.105002 0.459523 11.00000 0.05131 0.04411 = 0.06737 -0.00561 0.02036 0.00186 AFIX 137 H47A 2 0.142143 1.054479 0.446933 11.00000 -1.50000 H47B 2 0.188709 1.170259 0.434906 11.00000 -1.50000 H47C 2 0.198950 1.132581 0.495933 11.00000 -1.50000 AFIX 0 C48 1 0.297428 0.987486 0.389589 11.00000 0.06097 0.04281 = 0.04256 0.00145 0.02002 -0.00438 AFIX 137 H48A 2 0.353539 0.947268 0.389151 11.00000 -1.50000 H48B 2 0.291831 1.057875 0.368299 11.00000 -1.50000 H48C 2 0.244533 0.938233 0.373984 11.00000 -1.50000 AFIX 0 HKLF 4 REM bo4538 in P2(1)/c REM R1 = 0.0603 for 12156 Fo > 4sig(Fo) and 0.0748 for all 14652 data REM 504 parameters refined using 0 restraints END WGHT 0.0696 0.7950 REM Highest difference peak 0.326, deepest hole -0.476, 1-sigma level 0.057 Q1 1 0.2127 0.7523 0.5452 11.00000 0.05 0.33 Q2 1 -0.0242 0.6992 0.4181 11.00000 0.05 0.33 Q3 1 0.1530 0.7042 0.4898 11.00000 0.05 0.32 Q4 1 -0.1144 0.7244 0.4045 11.00000 0.05 0.31 Q5 1 0.0508 0.7087 0.4480 11.00000 0.05 0.30 Q6 1 0.3122 0.8797 0.6904 11.00000 0.05 0.29 Q7 1 -0.1783 0.7628 0.3490 11.00000 0.05 0.29 Q8 1 0.3011 1.0205 0.4160 11.00000 0.05 0.28 Q9 1 0.4019 0.5091 0.5776 11.00000 0.05 0.27 Q10 1 0.2295 1.0607 0.4551 11.00000 0.05 0.27 Q11 1 -0.1917 0.8320 0.1561 11.00000 0.05 0.26 Q12 1 0.4692 0.5824 0.5367 11.00000 0.05 0.26 Q13 1 0.2440 0.7937 0.5966 11.00000 0.05 0.26 Q14 1 0.0121 0.7440 0.3479 11.00000 0.05 0.26 Q15 1 0.2306 0.7259 0.4550 11.00000 0.05 0.26 Q16 1 -0.2427 0.9367 0.1761 11.00000 0.05 0.25 Q17 1 -0.0654 0.7153 0.4459 11.00000 0.05 0.25 Q18 1 0.1878 0.9219 0.6152 11.00000 0.05 0.25 Q19 1 0.1830 0.8248 0.5744 11.00000 0.05 0.25 Q20 1 0.4160 0.6174 0.7576 11.00000 0.05 0.25 ; _shelx_res_checksum 66674 _olex2_submission_special_instructions 'No special instructions were received' 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 Sc1 Sc 0.22631(2) 0.73992(2) 0.50134(2) 0.02733(8) Uani 1 1 d . Si1 Si 0.30198(3) 1.02401(4) 0.46105(2) 0.03619(11) Uani 1 1 d . N1 N 0.21579(9) 0.79470(12) 0.58039(5) 0.0303(3) Uani 1 1 d . N2 N 0.29464(9) 0.59425(11) 0.54570(5) 0.0305(3) Uani 1 1 d . N3 N 0.08275(9) 0.68720(11) 0.47268(5) 0.0295(3) Uani 1 1 d . N4 N 0.21742(9) 0.70489(12) 0.41651(5) 0.0305(3) Uani 1 1 d . C1 C 0.60051(16) 0.6475(2) 0.85164(8) 0.0642(7) Uani 1 1 d . H1A H 0.5677 0.6154 0.8758 0.096 Uiso 1 1 calc GR H1B H 0.6243 0.7233 0.8647 0.096 Uiso 1 1 calc GR H1C H 0.6514 0.5971 0.8509 0.096 Uiso 1 1 calc GR C2 C 0.53605(13) 0.65807(17) 0.79539(7) 0.0435(4) Uani 1 1 d . C3 C 0.44950(12) 0.60990(16) 0.78303(7) 0.0396(4) Uani 1 1 d . H3 H 0.4313 0.5710 0.8106 0.048 Uiso 1 1 calc R C4 C 0.38847(11) 0.61682(14) 0.73147(6) 0.0326(3) Uani 1 1 d . C5 C 0.41521(10) 0.67598(13) 0.69118(6) 0.0291(3) Uani 1 1 d . C6 C 0.50200(11) 0.72620(15) 0.70274(7) 0.0356(3) Uani 1 1 d . C7 C 0.56137(12) 0.71556(17) 0.75481(8) 0.0432(4) Uani 1 1 d . H7 H 0.6206 0.7485 0.7627 0.052 Uiso 1 1 calc R C8 C 0.29583(12) 0.56072(17) 0.72009(8) 0.0429(4) Uani 1 1 d . H8A H 0.2919 0.4975 0.6946 0.064 Uiso 1 1 calc GR H8B H 0.2481 0.6170 0.7044 0.064 Uiso 1 1 calc GR H8C H 0.2874 0.5312 0.7539 0.064 Uiso 1 1 calc GR C9 C 0.53061(14) 0.79024(19) 0.65952(9) 0.0500(5) Uani 1 1 d . H9A H 0.5355 0.7367 0.6313 0.075 Uiso 1 1 calc GR H9B H 0.5900 0.8267 0.6755 0.075 Uiso 1 1 calc GR H9C H 0.4849 0.8489 0.6438 0.075 Uiso 1 1 calc GR C10 C 0.34936(10) 0.68657(13) 0.63587(6) 0.0275(3) Uani 1 1 d . C11 C 0.28743(10) 0.77817(13) 0.62810(6) 0.0282(3) Uani 1 1 d . C12 C 0.28159(11) 0.86667(13) 0.66620(6) 0.0311(3) Uani 1 1 d . C13 C 0.20601(11) 0.93117(14) 0.64078(6) 0.0341(3) Uani 1 1 d . H13 H 0.1834 0.9951 0.6557 0.041 Uiso 1 1 calc R C14 C 0.16826(11) 0.88535(14) 0.58864(6) 0.0328(3) Uani 1 1 d . C15 C 0.34398(12) 0.89599(16) 0.72094(7) 0.0387(4) Uani 1 1 d . H15A H 0.3510 0.8292 0.7447 0.058 Uiso 1 1 calc GR H15B H 0.3178 0.9594 0.7364 0.058 Uiso 1 1 calc GR H15C H 0.4039 0.9185 0.7175 0.058 Uiso 1 1 calc GR C16 C 0.08656(12) 0.92990(16) 0.54642(7) 0.0410(4) Uani 1 1 d . H16A H 0.0951 0.9186 0.5106 0.062 Uiso 1 1 calc GR H16B H 0.0792 1.0117 0.5524 0.062 Uiso 1 1 calc GR H16C H 0.0318 0.8887 0.5486 0.062 Uiso 1 1 calc GR C17 C 0.35336(10) 0.59879(13) 0.59897(6) 0.0292(3) Uani 1 1 d . C18 C 0.40649(11) 0.49568(14) 0.60903(6) 0.0334(3) Uani 1 1 d . C19 C 0.37652(12) 0.43015(14) 0.56270(7) 0.0362(3) Uani 1 1 d . H19 H 0.3984 0.3563 0.5574 0.043 Uiso 1 1 calc R C20 C 0.30835(11) 0.49124(14) 0.52498(6) 0.0337(3) Uani 1 1 d . C21 C 0.48032(13) 0.45661(16) 0.65796(7) 0.0422(4) Uani 1 1 d . H21A H 0.5304 0.5123 0.6663 0.063 Uiso 1 1 calc GR H21B H 0.5035 0.3820 0.6506 0.063 Uiso 1 1 calc GR H21C H 0.4552 0.4500 0.6888 0.063 Uiso 1 1 calc GR C22 C 0.25612(13) 0.45134(15) 0.46982(7) 0.0398(4) Uani 1 1 d . H22A H 0.1968 0.4902 0.4586 0.060 Uiso 1 1 calc GR H22B H 0.2465 0.3686 0.4705 0.060 Uiso 1 1 calc GR H22C H 0.2908 0.4690 0.4442 0.060 Uiso 1 1 calc GR C23 C 0.38550(12) 0.6713(2) 0.43346(8) 0.0473(4) Uani 1 1 d . H23A H 0.4233 0.7381 0.4316 0.071 Uiso 1 1 calc GR H23B H 0.4116 0.6033 0.4213 0.071 Uiso 1 1 calc GR H23C H 0.3839 0.6603 0.4708 0.071 Uiso 1 1 calc GR C24 C 0.28990(11) 0.69024(15) 0.39755(7) 0.0360(3) Uani 1 1 d . C25 C 0.26389(12) 0.69683(16) 0.34089(7) 0.0389(4) Uani 1 1 d . H25 H 0.3033 0.6879 0.3186 0.047 Uiso 1 1 calc R C26 C 0.17151(12) 0.71848(14) 0.32321(6) 0.0335(3) Uani 1 1 d . C27 C 0.14099(10) 0.72206(13) 0.37125(6) 0.0279(3) Uani 1 1 d . C28 C 0.05109(10) 0.73381(12) 0.37517(6) 0.0272(3) Uani 1 1 d . C29 C 0.02220(10) 0.71845(13) 0.42210(6) 0.0279(3) Uani 1 1 d . C30 C -0.06972(11) 0.71426(14) 0.42622(7) 0.0328(3) Uani 1 1 d . C31 C -0.06231(12) 0.67663(15) 0.47803(7) 0.0375(3) Uani 1 1 d . H31 H -0.1119 0.6643 0.4928 0.045 Uiso 1 1 calc R C32 C 0.02961(11) 0.65972(14) 0.50500(6) 0.0337(3) Uani 1 1 d . C33 C 0.06529(14) 0.61319(17) 0.56118(7) 0.0440(4) Uani 1 1 d . H33A H 0.1276 0.5846 0.5667 0.066 Uiso 1 1 calc GR H33B H 0.0259 0.5506 0.5663 0.066 Uiso 1 1 calc GR H33C H 0.0657 0.6740 0.5874 0.066 Uiso 1 1 calc GR C34 C -0.16048(12) 0.73841(18) 0.38596(9) 0.0463(4) Uani 1 1 d . H34A H -0.1572 0.8110 0.3676 0.070 Uiso 1 1 calc GR H34B H -0.2078 0.7435 0.4047 0.070 Uiso 1 1 calc GR H34C H -0.1756 0.6766 0.3593 0.070 Uiso 1 1 calc GR C35 C -0.02167(10) 0.76078(13) 0.32388(6) 0.0295(3) Uani 1 1 d . C36 C -0.07186(11) 0.67249(14) 0.29197(6) 0.0351(3) Uani 1 1 d . C37 C -0.13888(12) 0.70057(16) 0.24445(7) 0.0417(4) Uani 1 1 d . H37 H -0.1725 0.6409 0.2226 0.050 Uiso 1 1 calc R C38 C -0.15801(13) 0.81342(17) 0.22802(7) 0.0438(4) Uani 1 1 d . C39 C -0.10760(12) 0.89961(15) 0.26039(7) 0.0394(4) Uani 1 1 d . H39 H -0.1202 0.9771 0.2498 0.047 Uiso 1 1 calc R C40 C -0.03918(11) 0.87535(14) 0.30790(6) 0.0325(3) Uani 1 1 d . C41 C 0.01554(13) 0.97134(15) 0.34048(7) 0.0403(4) Uani 1 1 d . H41A H 0.0226 0.9583 0.3789 0.060 Uiso 1 1 calc GR H41B H -0.0163 1.0440 0.3294 0.060 Uiso 1 1 calc GR H41C H 0.0760 0.9743 0.3343 0.060 Uiso 1 1 calc GR C42 C -0.05322(13) 0.54877(15) 0.30816(8) 0.0423(4) Uani 1 1 d . H42A H 0.0128 0.5349 0.3188 0.063 Uiso 1 1 calc GR H42B H -0.0831 0.4994 0.2775 0.063 Uiso 1 1 calc GR H42C H -0.0773 0.5317 0.3387 0.063 Uiso 1 1 calc GR C43 C -0.23043(16) 0.8438(2) 0.17637(9) 0.0653(7) Uani 1 1 d . H43A H -0.2449 0.7763 0.1530 0.098 Uiso 1 1 calc GR H43B H -0.2077 0.9049 0.1577 0.098 Uiso 1 1 calc GR H43C H -0.2857 0.8699 0.1850 0.098 Uiso 1 1 calc GR C44 C 0.11944(14) 0.73500(16) 0.26470(7) 0.0417(4) Uani 1 1 d . H44A H 0.0942 0.8126 0.2594 0.062 Uiso 1 1 calc GR H44B H 0.0695 0.6793 0.2544 0.062 Uiso 1 1 calc GR H44C H 0.1607 0.7238 0.2422 0.062 Uiso 1 1 calc GR C45 C 0.31474(12) 0.89613(16) 0.50405(7) 0.0396(4) Uani 1 1 d . H45A H 0.3235 0.9272 0.5408 0.048 Uiso 1 1 calc R H45B H 0.3749 0.8644 0.5040 0.048 Uiso 1 1 calc R C46 C 0.39844(15) 1.12962(19) 0.48475(9) 0.0540(5) Uani 1 1 d . H46A H 0.4035 1.1526 0.5220 0.081 Uiso 1 1 calc GR H46B H 0.3862 1.1971 0.4613 0.081 Uiso 1 1 calc GR H46C H 0.4558 1.0941 0.4833 0.081 Uiso 1 1 calc GR C47 C 0.19520(15) 1.10500(19) 0.45952(10) 0.0536(5) Uani 1 1 d . H47A H 0.1421 1.0545 0.4469 0.080 Uiso 1 1 calc GR H47B H 0.1887 1.1703 0.4349 0.080 Uiso 1 1 calc GR H47C H 0.1990 1.1326 0.4959 0.080 Uiso 1 1 calc GR C48 C 0.29743(15) 0.98749(18) 0.38959(8) 0.0477(4) Uani 1 1 d . H48A H 0.3535 0.9473 0.3892 0.072 Uiso 1 1 calc GR H48B H 0.2918 1.0579 0.3683 0.072 Uiso 1 1 calc GR H48C H 0.2445 0.9382 0.3740 0.072 Uiso 1 1 calc GR loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sc1 0.02771(14) 0.02840(14) 0.02310(13) 0.00044(9) 0.00279(10) 0.00098(10) Si1 0.0379(2) 0.0328(2) 0.0385(2) -0.00448(18) 0.01197(19) -0.00652(18) N1 0.0307(6) 0.0303(6) 0.0274(6) 0.0003(5) 0.0042(5) 0.0048(5) N2 0.0341(6) 0.0293(6) 0.0252(6) -0.0020(5) 0.0034(5) 0.0025(5) N3 0.0311(6) 0.0318(6) 0.0248(6) 0.0008(5) 0.0067(5) -0.0017(5) N4 0.0269(6) 0.0352(7) 0.0292(6) -0.0014(5) 0.0079(5) 0.0007(5) C1 0.0584(13) 0.0749(16) 0.0406(11) -0.0107(10) -0.0161(9) 0.0194(12) C2 0.0425(9) 0.0466(10) 0.0317(8) -0.0074(7) -0.0049(7) 0.0129(8) C3 0.0464(9) 0.0415(9) 0.0276(7) 0.0024(6) 0.0051(7) 0.0085(7) C4 0.0343(8) 0.0348(8) 0.0270(7) 0.0018(6) 0.0060(6) 0.0031(6) C5 0.0281(7) 0.0308(7) 0.0255(6) -0.0016(5) 0.0031(5) 0.0024(5) C6 0.0306(7) 0.0370(8) 0.0373(8) -0.0043(6) 0.0066(6) -0.0004(6) C7 0.0300(8) 0.0458(10) 0.0464(10) -0.0123(8) -0.0009(7) -0.0001(7) C8 0.0411(9) 0.0467(10) 0.0412(9) 0.0076(7) 0.0121(8) -0.0037(8) C9 0.0408(10) 0.0517(11) 0.0599(12) 0.0020(9) 0.0184(9) -0.0097(8) C10 0.0284(7) 0.0284(7) 0.0244(6) 0.0014(5) 0.0054(5) 0.0006(5) C11 0.0304(7) 0.0282(7) 0.0248(6) 0.0005(5) 0.0059(5) 0.0012(5) C12 0.0355(8) 0.0301(7) 0.0278(7) -0.0020(5) 0.0093(6) 0.0008(6) C13 0.0371(8) 0.0312(7) 0.0342(8) -0.0041(6) 0.0105(6) 0.0041(6) C14 0.0333(7) 0.0316(7) 0.0331(7) 0.0009(6) 0.0090(6) 0.0044(6) C15 0.0450(9) 0.0387(9) 0.0294(7) -0.0068(6) 0.0058(7) 0.0025(7) C16 0.0410(9) 0.0408(9) 0.0367(8) -0.0009(7) 0.0037(7) 0.0130(7) C17 0.0304(7) 0.0299(7) 0.0252(6) 0.0009(5) 0.0045(5) 0.0027(5) C18 0.0361(8) 0.0317(7) 0.0306(7) 0.0008(6) 0.0063(6) 0.0059(6) C19 0.0424(9) 0.0300(7) 0.0344(8) -0.0024(6) 0.0079(7) 0.0078(6) C20 0.0390(8) 0.0294(7) 0.0303(7) -0.0030(6) 0.0059(6) 0.0011(6) C21 0.0451(9) 0.0400(9) 0.0350(8) 0.0005(7) 0.0012(7) 0.0163(7) C22 0.0490(10) 0.0345(8) 0.0320(8) -0.0070(6) 0.0052(7) -0.0010(7) C23 0.0305(8) 0.0623(13) 0.0497(11) -0.0033(9) 0.0125(8) 0.0034(8) C24 0.0316(8) 0.0397(9) 0.0385(8) -0.0031(7) 0.0129(7) 0.0009(6) C25 0.0407(9) 0.0444(9) 0.0373(8) -0.0063(7) 0.0202(7) -0.0022(7) C26 0.0412(8) 0.0316(7) 0.0297(7) -0.0030(6) 0.0131(6) -0.0027(6) C27 0.0312(7) 0.0278(7) 0.0247(6) -0.0009(5) 0.0078(5) -0.0004(5) C28 0.0293(7) 0.0245(6) 0.0260(6) -0.0006(5) 0.0049(5) -0.0003(5) C29 0.0262(7) 0.0298(7) 0.0268(7) 0.0004(5) 0.0060(5) 0.0006(5) C30 0.0287(7) 0.0331(8) 0.0373(8) -0.0007(6) 0.0103(6) 0.0003(6) C31 0.0367(8) 0.0395(9) 0.0410(9) -0.0005(7) 0.0188(7) -0.0037(7) C32 0.0395(8) 0.0326(7) 0.0313(7) -0.0003(6) 0.0139(7) -0.0043(6) C33 0.0561(11) 0.0451(10) 0.0321(8) 0.0048(7) 0.0145(8) -0.0082(8) C34 0.0300(8) 0.0550(11) 0.0532(11) 0.0051(9) 0.0106(8) 0.0045(7) C35 0.0300(7) 0.0308(7) 0.0251(7) 0.0005(5) 0.0037(6) -0.0011(5) C36 0.0372(8) 0.0343(8) 0.0310(7) -0.0006(6) 0.0053(6) -0.0051(6) C37 0.0426(9) 0.0423(9) 0.0323(8) -0.0021(7) -0.0022(7) -0.0106(7) C38 0.0416(9) 0.0493(10) 0.0316(8) 0.0065(7) -0.0038(7) -0.0054(8) C39 0.0397(9) 0.0369(8) 0.0355(8) 0.0077(7) 0.0011(7) -0.0002(7) C40 0.0335(7) 0.0314(7) 0.0299(7) 0.0015(6) 0.0044(6) -0.0007(6) C41 0.0421(9) 0.0304(8) 0.0421(9) -0.0006(7) 0.0021(7) -0.0008(7) C42 0.0482(10) 0.0317(8) 0.0427(9) -0.0034(7) 0.0062(8) -0.0073(7) C43 0.0632(14) 0.0677(15) 0.0444(11) 0.0130(10) -0.0180(10) -0.0060(11) C44 0.0534(11) 0.0457(10) 0.0287(8) -0.0004(7) 0.0163(8) -0.0005(8) C45 0.0400(9) 0.0403(9) 0.0364(8) -0.0017(7) 0.0074(7) -0.0086(7) C46 0.0518(11) 0.0441(11) 0.0621(13) -0.0031(9) 0.0097(10) -0.0160(9) C47 0.0513(11) 0.0441(11) 0.0674(14) -0.0056(9) 0.0204(10) 0.0019(9) C48 0.0610(12) 0.0428(10) 0.0426(10) 0.0014(8) 0.0200(9) -0.0044(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' Si Si 0.0817 0.0704 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N1 Sc1 N3 93.73(6) N1 Sc1 N4 170.27(5) N1 Sc1 C45 86.36(6) N2 Sc1 N1 83.61(5) N2 Sc1 N3 104.08(5) N2 Sc1 N4 105.45(5) N2 Sc1 C45 115.43(6) N3 Sc1 N4 80.74(6) N3 Sc1 C45 140.20(6) N4 Sc1 C45 92.76(6) C45 Si1 C46 113.48(10) C45 Si1 C47 111.40(10) C45 Si1 C48 112.11(9) C47 Si1 C46 105.63(11) C48 Si1 C46 105.96(10) C48 Si1 C47 107.82(11) C11 N1 Sc1 122.05(10) C14 N1 Sc1 124.68(11) C14 N1 C11 106.92(13) C17 N2 Sc1 124.45(10) C20 N2 Sc1 126.79(10) C20 N2 C17 106.90(13) C29 N3 Sc1 124.45(10) C32 N3 Sc1 125.02(11) C32 N3 C29 106.30(13) C24 N4 Sc1 124.41(11) C24 N4 C27 106.80(13) C27 N4 Sc1 126.99(10) H1A C1 H1B 109.5 H1A C1 H1C 109.5 H1B C1 H1C 109.5 C2 C1 H1A 109.5 C2 C1 H1B 109.5 C2 C1 H1C 109.5 C3 C2 C1 120.3(2) C3 C2 C7 118.34(16) C7 C2 C1 121.3(2) C2 C3 H3 119.0 C2 C3 C4 121.99(17) C4 C3 H3 119.0 C3 C4 C5 118.72(16) C3 C4 C8 119.66(15) C5 C4 C8 121.61(14) C4 C5 C10 119.30(14) C6 C5 C4 120.39(14) C6 C5 C10 120.30(14) C5 C6 C9 120.41(16) C7 C6 C5 118.83(17) C7 C6 C9 120.76(17) C2 C7 C6 121.71(17) C2 C7 H7 119.1 C6 C7 H7 119.1 C4 C8 H8A 109.5 C4 C8 H8B 109.5 C4 C8 H8C 109.5 H8A C8 H8B 109.5 H8A C8 H8C 109.5 H8B C8 H8C 109.5 C6 C9 H9A 109.5 C6 C9 H9B 109.5 C6 C9 H9C 109.5 H9A C9 H9B 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 C11 C10 C5 116.10(13) C11 C10 C17 127.90(14) C17 C10 C5 115.86(13) N1 C11 C12 108.26(13) C10 C11 N1 123.55(13) C10 C11 C12 128.13(14) C11 C12 C15 131.09(14) C13 C12 C11 105.85(13) C13 C12 C15 122.92(14) C12 C13 H13 126.1 C12 C13 C14 107.77(14) C14 C13 H13 126.1 N1 C14 C13 111.18(14) N1 C14 C16 122.54(15) C13 C14 C16 126.27(15) C12 C15 H15A 109.5 C12 C15 H15B 109.5 C12 C15 H15C 109.5 H15A C15 H15B 109.5 H15A C15 H15C 109.5 H15B C15 H15C 109.5 C14 C16 H16A 109.5 C14 C16 H16B 109.5 C14 C16 H16C 109.5 H16A C16 H16B 109.5 H16A C16 H16C 109.5 H16B C16 H16C 109.5 N2 C17 C10 123.11(13) N2 C17 C18 108.28(13) C10 C17 C18 128.24(14) C17 C18 C21 131.05(15) C19 C18 C17 106.16(14) C19 C18 C21 122.79(15) C18 C19 H19 125.8 C18 C19 C20 108.38(14) C20 C19 H19 125.8 N2 C20 C19 110.23(14) N2 C20 C22 123.50(14) C19 C20 C22 126.27(15) C18 C21 H21A 109.5 C18 C21 H21B 109.5 C18 C21 H21C 109.5 H21A C21 H21B 109.5 H21A C21 H21C 109.5 H21B C21 H21C 109.5 C20 C22 H22A 109.5 C20 C22 H22B 109.5 C20 C22 H22C 109.5 H22A C22 H22B 109.5 H22A C22 H22C 109.5 H22B C22 H22C 109.5 H23A C23 H23B 109.5 H23A C23 H23C 109.5 H23B C23 H23C 109.5 C24 C23 H23A 109.5 C24 C23 H23B 109.5 C24 C23 H23C 109.5 N4 C24 C23 123.31(15) N4 C24 C25 110.81(15) C25 C24 C23 125.88(16) C24 C25 H25 125.8 C26 C25 C24 108.31(15) C26 C25 H25 125.8 C25 C26 C27 105.75(14) C25 C26 C44 123.66(15) C27 C26 C44 130.59(16) N4 C27 C26 108.31(13) N4 C27 C28 123.08(13) C28 C27 C26 128.52(14) C27 C28 C29 126.61(14) C27 C28 C35 116.60(13) C29 C28 C35 116.75(13) N3 C29 C30 108.49(13) C28 C29 N3 122.82(13) C28 C29 C30 128.10(14) C29 C30 C34 131.98(15) C31 C30 C29 105.68(14) C31 C30 C34 122.30(15) C30 C31 H31 125.6 C30 C31 C32 108.80(15) C32 C31 H31 125.6 N3 C32 C31 110.65(14) N3 C32 C33 124.40(16) C31 C32 C33 124.90(15) C32 C33 H33A 109.5 C32 C33 H33B 109.5 C32 C33 H33C 109.5 H33A C33 H33B 109.5 H33A C33 H33C 109.5 H33B C33 H33C 109.5 C30 C34 H34A 109.5 C30 C34 H34B 109.5 C30 C34 H34C 109.5 H34A C34 H34B 109.5 H34A C34 H34C 109.5 H34B C34 H34C 109.5 C36 C35 C28 120.41(14) C36 C35 C40 120.18(14) C40 C35 C28 119.41(13) C35 C36 C42 120.92(15) C37 C36 C35 118.93(16) C37 C36 C42 120.14(15) C36 C37 H37 119.0 C38 C37 C36 121.95(16) C38 C37 H37 119.0 C37 C38 C39 118.13(16) C37 C38 C43 121.94(18) C39 C38 C43 119.93(18) C38 C39 H39 119.1 C38 C39 C40 121.83(16) C40 C39 H39 119.1 C35 C40 C41 121.23(14) C39 C40 C35 118.97(15) C39 C40 C41 119.79(15) C40 C41 H41A 109.5 C40 C41 H41B 109.5 C40 C41 H41C 109.5 H41A C41 H41B 109.5 H41A C41 H41C 109.5 H41B C41 H41C 109.5 C36 C42 H42A 109.5 C36 C42 H42B 109.5 C36 C42 H42C 109.5 H42A C42 H42B 109.5 H42A C42 H42C 109.5 H42B C42 H42C 109.5 C38 C43 H43A 109.5 C38 C43 H43B 109.5 C38 C43 H43C 109.5 H43A C43 H43B 109.5 H43A C43 H43C 109.5 H43B C43 H43C 109.5 C26 C44 H44A 109.5 C26 C44 H44B 109.5 C26 C44 H44C 109.5 H44A C44 H44B 109.5 H44A C44 H44C 109.5 H44B C44 H44C 109.5 Sc1 C45 H45A 104.0 Sc1 C45 H45B 104.0 Si1 C45 Sc1 132.76(9) Si1 C45 H45A 104.0 Si1 C45 H45B 104.0 H45A C45 H45B 105.5 Si1 C46 H46A 109.5 Si1 C46 H46B 109.5 Si1 C46 H46C 109.5 H46A C46 H46B 109.5 H46A C46 H46C 109.5 H46B C46 H46C 109.5 Si1 C47 H47A 109.5 Si1 C47 H47B 109.5 Si1 C47 H47C 109.5 H47A C47 H47B 109.5 H47A C47 H47C 109.5 H47B C47 H47C 109.5 Si1 C48 H48A 109.5 Si1 C48 H48B 109.5 Si1 C48 H48C 109.5 H48A C48 H48B 109.5 H48A C48 H48C 109.5 H48B C48 H48C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Sc1 N1 2.1883(14) Sc1 N2 2.1495(14) Sc1 N3 2.1919(14) Sc1 N4 2.1943(14) Sc1 C45 2.2605(18) Si1 C45 1.8396(19) Si1 C46 1.885(2) Si1 C47 1.876(2) Si1 C48 1.876(2) N1 C11 1.408(2) N1 C14 1.336(2) N2 C17 1.4122(19) N2 C20 1.358(2) N3 C29 1.4158(19) N3 C32 1.358(2) N4 C24 1.342(2) N4 C27 1.411(2) C1 H1A 0.9800 C1 H1B 0.9800 C1 H1C 0.9800 C1 C2 1.509(2) C2 C3 1.387(3) C2 C7 1.389(3) C3 H3 0.9500 C3 C4 1.393(2) C4 C5 1.403(2) C4 C8 1.510(2) C5 C6 1.401(2) C5 C10 1.499(2) C6 C7 1.396(2) C6 C9 1.508(3) C7 H7 0.9500 C8 H8A 0.9800 C8 H8B 0.9800 C8 H8C 0.9800 C9 H9A 0.9800 C9 H9B 0.9800 C9 H9C 0.9800 C10 C11 1.405(2) C10 C17 1.414(2) C11 C12 1.448(2) C12 C13 1.378(2) C12 C15 1.501(2) C13 H13 0.9500 C13 C14 1.410(2) C14 C16 1.497(2) C15 H15A 0.9800 C15 H15B 0.9800 C15 H15C 0.9800 C16 H16A 0.9800 C16 H16B 0.9800 C16 H16C 0.9800 C17 C18 1.435(2) C18 C19 1.384(2) C18 C21 1.504(2) C19 H19 0.9500 C19 C20 1.401(2) C20 C22 1.495(2) C21 H21A 0.9800 C21 H21B 0.9800 C21 H21C 0.9800 C22 H22A 0.9800 C22 H22B 0.9800 C22 H22C 0.9800 C23 H23A 0.9800 C23 H23B 0.9800 C23 H23C 0.9800 C23 C24 1.505(2) C24 C25 1.405(2) C25 H25 0.9500 C25 C26 1.376(2) C26 C27 1.445(2) C26 C44 1.505(2) C27 C28 1.411(2) C28 C29 1.414(2) C28 C35 1.499(2) C29 C30 1.438(2) C30 C31 1.382(2) C30 C34 1.503(2) C31 H31 0.9500 C31 C32 1.391(2) C32 C33 1.499(2) C33 H33A 0.9800 C33 H33B 0.9800 C33 H33C 0.9800 C34 H34A 0.9800 C34 H34B 0.9800 C34 H34C 0.9800 C35 C36 1.404(2) C35 C40 1.405(2) C36 C37 1.394(2) C36 C42 1.510(2) C37 H37 0.9500 C37 C38 1.392(3) C38 C39 1.393(3) C38 C43 1.512(3) C39 H39 0.9500 C39 C40 1.395(2) C40 C41 1.505(2) C41 H41A 0.9800 C41 H41B 0.9800 C41 H41C 0.9800 C42 H42A 0.9800 C42 H42B 0.9800 C42 H42C 0.9800 C43 H43A 0.9800 C43 H43B 0.9800 C43 H43C 0.9800 C44 H44A 0.9800 C44 H44B 0.9800 C44 H44C 0.9800 C45 H45A 0.9900 C45 H45B 0.9900 C46 H46A 0.9800 C46 H46B 0.9800 C46 H46C 0.9800 C47 H47A 0.9800 C47 H47B 0.9800 C47 H47C 0.9800 C48 H48A 0.9800 C48 H48B 0.9800 C48 H48C 0.9800 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion Sc1 N1 C11 C10 -30.5(2) Sc1 N1 C11 C12 152.15(11) Sc1 N1 C14 C13 -152.03(12) Sc1 N1 C14 C16 27.3(2) Sc1 N2 C17 C10 23.5(2) Sc1 N2 C17 C18 -162.90(11) Sc1 N2 C20 C19 163.01(12) Sc1 N2 C20 C22 -17.5(2) Sc1 N3 C29 C28 33.3(2) Sc1 N3 C29 C30 -154.83(11) Sc1 N3 C32 C31 155.09(12) Sc1 N3 C32 C33 -27.2(2) Sc1 N4 C24 C23 13.4(2) Sc1 N4 C24 C25 -165.74(12) Sc1 N4 C27 C26 164.35(11) Sc1 N4 C27 C28 -18.8(2) N1 C11 C12 C13 1.38(18) N1 C11 C12 C15 -174.31(17) N2 C17 C18 C19 -2.08(19) N2 C17 C18 C21 178.45(18) N3 C29 C30 C31 -2.27(18) N3 C29 C30 C34 -179.99(18) N4 C24 C25 C26 1.1(2) N4 C27 C28 C29 -7.3(2) N4 C27 C28 C35 175.33(13) C1 C2 C3 C4 -179.34(18) C1 C2 C7 C6 -179.67(18) C2 C3 C4 C5 -1.0(3) C2 C3 C4 C8 178.78(17) C3 C2 C7 C6 0.4(3) C3 C4 C5 C6 0.5(2) C3 C4 C5 C10 -178.52(15) C4 C5 C6 C7 0.5(2) C4 C5 C6 C9 -179.72(16) C4 C5 C10 C11 85.63(18) C4 C5 C10 C17 -90.41(18) C5 C6 C7 C2 -0.9(3) C5 C10 C11 N1 -174.00(14) C5 C10 C11 C12 2.8(2) C5 C10 C17 N2 178.37(14) C5 C10 C17 C18 6.2(2) C6 C5 C10 C11 -93.38(18) C6 C5 C10 C17 90.59(18) C7 C2 C3 C4 0.6(3) C8 C4 C5 C6 -179.31(16) C8 C4 C5 C10 1.7(2) C9 C6 C7 C2 179.26(18) C10 C5 C6 C7 179.44(15) C10 C5 C6 C9 -0.7(2) C10 C11 C12 C13 -175.84(16) C10 C11 C12 C15 8.5(3) C10 C17 C18 C19 171.04(16) C10 C17 C18 C21 -8.4(3) C11 N1 C14 C13 0.20(19) C11 N1 C14 C16 179.57(15) C11 C10 C17 N2 2.9(3) C11 C10 C17 C18 -169.32(16) C11 C12 C13 C14 -1.25(18) C12 C13 C14 N1 0.7(2) C12 C13 C14 C16 -178.65(17) C14 N1 C11 C10 176.40(15) C14 N1 C11 C12 -0.97(17) C15 C12 C13 C14 174.89(15) C17 N2 C20 C19 -1.90(19) C17 N2 C20 C22 177.54(16) C17 C10 C11 N1 1.5(3) C17 C10 C11 C12 178.31(16) C17 C18 C19 C20 0.9(2) C18 C19 C20 N2 0.6(2) C18 C19 C20 C22 -178.81(17) C20 N2 C17 C10 -171.10(15) C20 N2 C17 C18 2.46(18) C21 C18 C19 C20 -179.55(17) C23 C24 C25 C26 -178.02(18) C24 N4 C27 C26 -0.74(17) C24 N4 C27 C28 176.12(15) C24 C25 C26 C27 -1.45(19) C24 C25 C26 C44 177.98(16) C25 C26 C27 N4 1.37(18) C25 C26 C27 C28 -175.27(16) C26 C27 C28 C29 168.94(15) C26 C27 C28 C35 -8.5(2) C27 N4 C24 C23 178.94(17) C27 N4 C24 C25 -0.17(19) C27 C28 C29 N3 -0.6(2) C27 C28 C29 C30 -170.70(15) C27 C28 C35 C36 92.87(18) C27 C28 C35 C40 -87.01(18) C28 C29 C30 C31 168.99(16) C28 C29 C30 C34 -8.7(3) C28 C35 C36 C37 -179.85(16) C28 C35 C36 C42 -0.6(2) C28 C35 C40 C39 -179.40(15) C28 C35 C40 C41 1.7(2) C29 N3 C32 C31 -2.51(18) C29 N3 C32 C33 175.24(16) C29 C28 C35 C36 -84.80(19) C29 C28 C35 C40 95.32(18) C29 C30 C31 C32 0.75(19) C30 C31 C32 N3 1.1(2) C30 C31 C32 C33 -176.62(16) C32 N3 C29 C28 -168.89(14) C32 N3 C29 C30 2.94(17) C34 C30 C31 C32 178.74(16) C35 C28 C29 N3 176.84(13) C35 C28 C29 C30 6.7(2) C35 C36 C37 C38 -0.6(3) C36 C35 C40 C39 0.7(2) C36 C35 C40 C41 -178.14(16) C36 C37 C38 C39 0.4(3) C36 C37 C38 C43 179.7(2) C37 C38 C39 C40 0.4(3) C38 C39 C40 C35 -1.0(3) C38 C39 C40 C41 177.92(18) C40 C35 C36 C37 0.0(2) C40 C35 C36 C42 179.26(16) C42 C36 C37 C38 -179.83(18) C43 C38 C39 C40 -178.97(19) C44 C26 C27 N4 -178.01(16) C44 C26 C27 C28 5.4(3) C46 Si1 C45 Sc1 178.47(13) C47 Si1 C45 Sc1 59.41(16) C48 Si1 C45 Sc1 -61.53(16)