#------------------------------------------------------------------------------ #$Date: 2024-08-05 20:54:32 +0300 (Mon, 05 Aug 2024) $ #$Revision: 293734 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/19/1571925.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_1571925 loop_ _publ_author_name 'Simms, Megan E.' 'Li, Zhiyao' 'Sibley, Megan M.' 'Ivanov, Alexander S.' 'Lara, Caroline M.' 'Johnstone, Timothy C.' 'Kertesz, Vilmos' 'Fears, Amanda' 'White, Frankie D.' 'Thorek, Daniel L. J.' 'Thiele, Nikki A.' _publ_section_title ; PYTA: a universal chelator for advancing the theranostic palette of nuclear medicine. ; _journal_issue 29 _journal_name_full 'Chemical science' _journal_page_first 11279 _journal_page_last 11286 _journal_paper_doi 10.1039/d3sc06854d _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'C26 H31 N6 O8 Sc, 3(H2 O)' _chemical_formula_sum 'C26 H37 N6 O11 Sc' _chemical_formula_weight 654.57 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _audit_block_doi 10.5517/ccdc.csd.cc2h3nny _audit_creation_date 2023-09-21 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2023-09-25 deposited with the CCDC. 2024-06-06 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.1060(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 37.2521(6) _cell_length_b 11.0181(2) _cell_length_c 14.5531(2) _cell_measurement_reflns_used 9901 _cell_measurement_temperature 300.40 _cell_measurement_theta_max 32.05 _cell_measurement_theta_min 2.38 _cell_volume 5973.27(17) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 300.40 _diffrn_measured_fraction_theta_full 0.948 _diffrn_measured_fraction_theta_max 0.963 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0453 _diffrn_reflns_av_unetI/netI 0.0356 _diffrn_reflns_Laue_measured_fraction_full 0.948 _diffrn_reflns_Laue_measured_fraction_max 0.963 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_h_min -50 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 33634 _diffrn_reflns_point_group_measured_fraction_full 0.948 _diffrn_reflns_point_group_measured_fraction_max 0.963 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.699 _diffrn_reflns_theta_min 2.471 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.316 _exptl_absorpt_correction_T_max 0.7472 _exptl_absorpt_correction_T_min 0.6868 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1463 before and 0.0714 after correction. The Ratio of minimum to maximum transmission is 0.9192. The \l/2 correction factor is Not present. ; _exptl_crystal_density_diffrn 1.456 _exptl_crystal_description block _exptl_crystal_F_000 2752 _exptl_crystal_size_max 0.508 _exptl_crystal_size_mid 0.362 _exptl_crystal_size_min 0.29 _refine_diff_density_max 0.934 _refine_diff_density_min -0.262 _refine_diff_density_rms 0.044 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 445 _refine_ls_number_reflns 7420 _refine_ls_number_restraints 99 _refine_ls_restrained_S_all 1.034 _refine_ls_R_factor_all 0.0529 _refine_ls_R_factor_gt 0.0444 _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^)+(0.0564P)^2^+5.3699P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1172 _refine_ls_wR_factor_ref 0.1234 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6388 _reflns_number_total 7420 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3sc06854d2.cif _cod_data_source_block tcj62 _cod_depositor_comments 'Adding full bibliography for 1571923--1571925.cif.' _cod_database_code 1571925 _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_max 0.914 _shelx_estimated_absorpt_t_min 0.856 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups At 1.5 times of: All O(H) groups, All O(H,H) groups 2. Restrained distances O9-H9C = O9-H9D 0.82 with sigma of 0.02 O10-H10C = O10-H10D 0.82 with sigma of 0.02 O11-H11C = O11-H11D 0.82 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints C21A \\sim O7A \\sim O8A \\sim C21B \\sim O7B \\sim O8B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A 4. Rigid body (RIGU) restrains C21A, O7A, O8A, C21B, O7B, O8B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Same fragment restrains {C21A, O7A, O8A} sigma for 1-2: 0.02, 1-3: 0.04 as in {C21B, O7B, O8B} 6. Others Sof(H22C)=Sof(H22D)=Sof(C21B)=Sof(O7B)=Sof(O8B)=Sof(H8B)=1-FVAR(1) Sof(H22A)=Sof(H22B)=Sof(C21A)=Sof(O7A)=Sof(O8A)=Sof(H8A)=FVAR(1) 7.a Secondary CH2 refined with riding coordinates: C9(H9A,H9B), C11(H11A,H11B), C2(H2A,H2B), C12(H12A,H12B), C3(H3A,H3B), C13(H13A,H13B), C22(H22A,H22B), C22(H22C,H22D), C26(H26A,H26B), C24(H24A,H24B), C10(H10A,H10B), C23(H23A,H23B), C20(H20A,H20B) 7.b Aromatic/amide H refined with riding coordinates: C7(H7), C16(H16), C6(H6), C5(H5), C17(H17), C18(H18) 7.c Idealised tetrahedral OH refined as rotating group: O8A(H8A), O8B(H8B) ; _shelx_res_file ; TITL Try1 in C2/c #15 pre.res created by SHELXL-2018/3 at 19:13:33 on 21-Sep-2023 REM reset to C2/c #15 CELL 0.71073 37.2521 11.0181 14.5531 90 90.106 90 ZERR 8 0.0006 0.0002 0.0002 0 0.001 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N O Sc UNIT 208 296 48 88 8 DFIX 0.82 O9 H9c O9 H9d DFIX 0.82 O10 H10c O10 H10d DFIX 0.82 O11 H11c O11 H11d SIMU C21A > O8B RIGU C21A > O8B L.S. 10 0 0 PLAN 5 SIZE 0.29 0.362 0.508 TEMP 27.25 CONF BOND MORE -1 BOND $H fmap 2 53 acta SHEL 9999 0.74 OMIT -1 1 1 REM REM REM WGHT 0.056400 5.369900 FVAR 0.71982 0.72163 SC1 5 0.382821 0.239896 0.889179 11.00000 0.02612 0.02467 = 0.02911 -0.00075 -0.00179 0.00204 O1 4 0.343867 0.344354 0.815109 11.00000 0.03295 0.03529 = 0.03787 -0.00272 -0.00271 0.00724 O3 4 0.399171 0.217742 0.749356 11.00000 0.02873 0.03455 = 0.03245 0.00026 -0.00054 0.00047 O4 4 0.383307 0.228835 0.602123 11.00000 0.04336 0.05065 = 0.03140 0.00536 0.00184 0.00145 C1 1 0.320820 0.418871 0.845289 11.00000 0.02894 0.03022 = 0.04217 -0.00236 -0.00407 0.00291 C14 1 0.420750 0.135335 1.059297 11.00000 0.04721 0.03695 = 0.03352 -0.00335 -0.00693 0.01089 O5 4 0.403946 0.224196 1.024774 11.00000 0.04149 0.03375 = 0.03509 -0.00374 -0.00700 0.01010 C9 1 0.309427 0.057040 0.835823 11.00000 0.03179 0.04496 = 0.03994 -0.00434 0.00047 -0.01000 AFIX 23 H9A 2 0.302046 -0.025829 0.823568 11.00000 -1.20000 H9B 2 0.292673 0.110546 0.804722 11.00000 -1.20000 AFIX 0 C11 1 0.382769 -0.066696 0.886084 11.00000 0.04377 0.02364 = 0.04302 0.00050 -0.00187 -0.00143 AFIX 23 H11A 2 0.364360 -0.073189 0.932877 11.00000 -1.20000 H11B 2 0.395334 -0.143685 0.882890 11.00000 -1.20000 AFIX 0 C25 1 0.377900 0.196486 0.682586 11.00000 0.03233 0.02907 = 0.03158 -0.00113 0.00107 0.00538 O2 4 0.298991 0.474186 0.795954 11.00000 0.04389 0.04949 = 0.04758 -0.00338 -0.01141 0.01700 C2 1 0.319314 0.437122 0.948158 11.00000 0.03582 0.03730 = 0.04187 -0.00490 -0.00361 0.01120 AFIX 23 H2A 2 0.316927 0.523092 0.961141 11.00000 -1.20000 H2B 2 0.298215 0.396497 0.972132 11.00000 -1.20000 AFIX 0 C4 1 0.321569 0.211944 1.054823 11.00000 0.03446 0.04335 = 0.03373 -0.00006 0.00037 0.00813 C12 1 0.440870 0.020329 0.852671 11.00000 0.03491 0.03223 = 0.04007 -0.00522 -0.00006 0.00723 AFIX 23 H12A 2 0.433751 0.016237 0.788599 11.00000 -1.20000 H12B 2 0.453590 -0.053901 0.867699 11.00000 -1.20000 AFIX 0 C3 1 0.340635 0.326886 1.080786 11.00000 0.04577 0.04283 = 0.03283 -0.00735 -0.00071 0.00970 AFIX 23 H3A 2 0.324842 0.378405 1.116584 11.00000 -1.20000 H3B 2 0.361625 0.308281 1.117726 11.00000 -1.20000 AFIX 0 C13 1 0.419295 0.017024 1.008553 11.00000 0.05579 0.03119 = 0.03314 0.00358 -0.00739 0.00541 AFIX 23 H13A 2 0.442777 -0.020897 1.010958 11.00000 -1.20000 H13B 2 0.402465 -0.036504 1.039201 11.00000 -1.20000 AFIX 0 C22 1 0.416865 0.483844 0.783964 11.00000 0.04320 0.03498 = 0.06169 0.01337 0.00213 -0.00104 PART 1 AFIX 23 H22A 2 0.393451 0.478653 0.754955 21.00000 -1.20000 H22B 2 0.432494 0.425418 0.754281 21.00000 -1.20000 AFIX 23 PART 2 H22C 2 0.392444 0.477579 0.761211 -21.00000 -1.20000 H22D 2 0.429359 0.414516 0.758238 -21.00000 -1.20000 AFIX 0 PART 0 N6 3 0.345511 0.076127 0.797484 11.00000 0.03014 0.03177 = 0.03189 -0.00104 -0.00021 -0.00283 C26 1 0.343869 0.127233 0.704356 11.00000 0.03655 0.03776 = 0.03110 -0.00103 -0.00491 -0.00370 AFIX 23 H26A 2 0.323396 0.181268 0.699493 11.00000 -1.20000 H26B 2 0.340708 0.062227 0.660127 11.00000 -1.20000 AFIX 0 C24 1 0.376252 0.489560 1.018576 11.00000 0.04593 0.03100 = 0.05094 -0.01182 -0.00999 0.00540 AFIX 23 H24A 2 0.395506 0.459053 1.057139 11.00000 -1.20000 H24B 2 0.363510 0.551692 1.052662 11.00000 -1.20000 AFIX 0 C7 1 0.281693 0.022668 0.990814 11.00000 0.03124 0.04874 = 0.05035 0.00559 0.00283 -0.00461 AFIX 43 H7 2 0.267948 -0.040368 0.966913 11.00000 -1.20000 AFIX 0 C16 1 0.502220 0.116282 0.863219 11.00000 0.03157 0.05031 = 0.04415 0.00057 -0.00151 0.01143 AFIX 43 H16 2 0.512941 0.040880 0.854800 11.00000 -1.20000 AFIX 0 C15 1 0.465257 0.126878 0.866881 11.00000 0.03055 0.03673 = 0.03014 0.00098 -0.00167 0.00529 N2 3 0.413466 0.452599 0.881541 11.00000 0.03354 0.02732 = 0.05326 0.00095 -0.00492 0.00010 C10 1 0.365597 -0.039681 0.794712 11.00000 0.04215 0.02897 = 0.04114 -0.00751 -0.00278 -0.00142 AFIX 23 H10A 2 0.384014 -0.035058 0.747811 11.00000 -1.20000 H10B 2 0.349357 -0.105104 0.778481 11.00000 -1.20000 AFIX 0 C6 1 0.276882 0.060940 1.080242 11.00000 0.03453 0.06513 = 0.04629 0.01454 0.00825 0.00091 AFIX 43 H6 2 0.260759 0.021223 1.118587 11.00000 -1.20000 AFIX 0 C8 1 0.307375 0.079813 0.937195 11.00000 0.02851 0.03688 = 0.03883 0.00197 0.00189 -0.00044 C5 1 0.296264 0.158602 1.111819 11.00000 0.03958 0.06146 = 0.03476 0.00515 0.00603 0.00993 AFIX 43 H5 2 0.292459 0.188595 1.170735 11.00000 -1.20000 AFIX 0 N5 3 0.408367 0.030741 0.911294 11.00000 0.03497 0.02540 = 0.03051 -0.00045 -0.00210 0.00100 N1 3 0.448730 0.233266 0.881789 11.00000 0.02722 0.03135 = 0.03693 0.00042 -0.00278 0.00130 N3 3 0.351500 0.389986 0.995776 11.00000 0.03524 0.03177 = 0.03647 -0.00492 -0.00513 0.00606 C23 1 0.391716 0.543618 0.932757 11.00000 0.04351 0.02437 = 0.06685 -0.00556 -0.00627 0.00281 AFIX 23 H23A 2 0.372397 0.572628 0.893747 11.00000 -1.20000 H23B 2 0.406719 0.612429 0.948757 11.00000 -1.20000 AFIX 0 N4 3 0.328626 0.168658 0.970099 11.00000 0.03138 0.03529 = 0.03358 -0.00135 0.00136 0.00097 C19 1 0.469079 0.332210 0.894873 11.00000 0.03050 0.03715 = 0.04502 0.00272 -0.00574 -0.00304 C20 1 0.449395 0.444258 0.925219 11.00000 0.03655 0.03329 = 0.06863 -0.00487 -0.01086 -0.00462 AFIX 23 H20A 2 0.446675 0.442875 0.991486 11.00000 -1.20000 H20B 2 0.463371 0.515437 0.909204 11.00000 -1.20000 AFIX 0 C17 1 0.522879 0.219207 0.872244 11.00000 0.02729 0.06687 = 0.05612 0.00257 -0.00092 0.00328 AFIX 43 H17 2 0.547748 0.214885 0.867790 11.00000 -1.20000 AFIX 0 C18 1 0.506080 0.329043 0.888025 11.00000 0.03047 0.05117 = 0.05881 0.00226 -0.00557 -0.00699 AFIX 43 H18 2 0.519476 0.399846 0.893957 11.00000 -1.20000 AFIX 0 O6 4 0.437155 0.138783 1.132693 11.00000 0.13056 0.05974 = 0.05713 -0.02557 -0.05505 0.04616 PART 1 C21A 1 0.432201 0.612818 0.769762 21.00000 0.04893 0.03485 = 0.03871 0.00542 -0.00441 -0.00396 O7A 4 0.440279 0.688194 0.824913 21.00000 0.10294 0.04017 = 0.05104 -0.00191 0.00826 -0.02341 O8A 4 0.436527 0.627126 0.680200 21.00000 0.14277 0.05299 = 0.03966 0.01736 -0.02112 -0.04105 AFIX 147 H8A 2 0.440494 0.698807 0.668976 21.00000 -1.50000 AFIX 0 SAME 0.02 0.04 C21A > O8A PART 2 C21B 1 0.432168 0.590922 0.730260 -21.00000 0.05379 0.03568 = 0.04503 0.00348 -0.00753 -0.00510 O7B 4 0.459253 0.588751 0.686451 -21.00000 0.08534 0.06430 = 0.17055 0.03599 0.05341 0.00719 O8B 4 0.413229 0.686943 0.745692 -21.00000 0.06411 0.03266 = 0.09245 0.02477 0.01492 0.00693 AFIX 147 H8B 2 0.424155 0.746967 0.727651 -21.00000 -1.50000 AFIX 0 PART 0 O9 4 0.275939 0.340547 0.640589 11.00000 0.06452 0.10885 = 0.06605 -0.02255 -0.01407 0.00772 H9C 2 0.284556 0.372881 0.687358 11.00000 -1.50000 H9D 2 0.260688 0.297961 0.665646 11.00000 -1.50000 O10 4 0.319290 0.749261 1.001341 11.00000 0.06328 0.05854 = 0.05516 -0.00234 -0.01552 0.00157 H10C 2 0.338964 0.756022 1.027060 11.00000 -1.50000 H10D 2 0.307501 0.715741 1.041100 11.00000 -1.50000 O11 4 0.290209 0.275047 1.329312 11.00000 0.10284 0.05130 = 0.05373 -0.00528 -0.01399 -0.01477 H11C 2 0.300066 0.264524 1.378876 11.00000 -1.50000 H11D 2 0.289453 0.347376 1.315117 11.00000 -1.50000 HKLF 4 REM Try1 in C2/c #15 REM wR2 = 0.1234, GooF = S = 1.039, Restrained GooF = 1.034 for all data REM R1 = 0.0444 for 6388 Fo > 4sig(Fo) and 0.0529 for all 7420 data REM 445 parameters refined using 99 restraints END WGHT 0.0563 5.3694 REM Highest difference peak 0.934, deepest hole -0.262, 1-sigma level 0.044 Q1 1 0.5000 -0.1638 0.7500 10.50000 0.05 0.93 Q2 1 0.4995 -0.2058 0.9038 11.00000 0.05 0.29 Q3 1 0.3219 0.4354 0.8966 11.00000 0.05 0.25 Q4 1 0.4194 0.0798 1.0391 11.00000 0.05 0.25 Q5 1 0.4213 0.5382 0.7776 11.00000 0.05 0.22 ; _shelx_res_checksum 14240 _shelx_hkl_file ; 3 3 0 1224.88 42.70 3 3 0 1230.08 47.60 3 3 0 1207.68 46.30 -3 -3 0 1169.78 47.50 -3 -3 0 1121.99 46.20 6 6 0 113.69 13.60 6 6 0 119.59 6.40 -6 -6 0 134.79 16.70 -7 -7 0 5587.54 208.58 8 8 0 521.25 31.90 -8 -8 0 606.94 36.90 9 9 0 420.46 29.10 -9 -9 0 447.76 33.60 10 10 0 124.69 19.10 -10 -10 0 151.08 24.00 11 11 0 36.90 13.70 -11 -11 0 48.50 15.90 12 12 0 170.48 24.60 -12 -12 0 178.88 29.30 13 13 0 304.07 34.20 -13 -13 0 289.07 39.50 14 14 0 18.20 14.90 -14 -14 0 2.20 23.50 15 15 0 11.20 13.90 -15 -15 0 -7.80 15.60 16 16 0 255.67 45.10 -16 -16 0 228.98 40.40 -17 -17 0 102.79 29.90 -17 -17 1 39.10 23.60 -16 -16 1 726.33 63.79 -15 -15 1 21.30 19.70 15 15 -1 27.60 16.20 -14 -14 1 27.50 19.90 14 14 -1 -7.30 11.10 -13 -13 1 1.40 15.00 13 13 -1 -15.00 7.60 -12 -12 1 269.77 36.60 12 12 -1 303.27 32.80 -11 -11 1 490.85 40.10 11 11 -1 362.26 30.20 10 10 -1 123.29 19.20 -9 -9 1 117.49 21.30 9 9 -1 135.99 18.20 -8 -8 1 128.99 20.50 8 8 -1 184.48 19.50 -6 -6 1 558.34 32.80 6 6 -1 590.24 24.30 6 6 -1 594.34 30.30 -3 -3 1 523.95 24.80 -3 -3 1 454.35 22.00 3 3 -1 598.34 25.20 3 3 -1 552.74 22.80 3 3 -1 454.45 20.30 -1 -1 1 779.82 28.10 -1 -1 1 764.22 29.70 5 5 1 1826.12 60.39 5 5 1 1642.74 68.09 -5 -5 -1 1753.72 69.69 -5 -5 -1 1634.74 60.39 6 6 1 2374.06 93.69 -6 -6 -1 2422.86 99.99 7 7 1 129.49 15.90 -7 -7 -1 150.28 18.70 8 8 1 639.74 35.20 -8 -8 -1 572.14 35.90 9 9 1 269.97 22.70 -9 -9 -1 226.78 27.10 10 10 1 111.59 18.80 -10 -10 -1 119.69 22.00 11 11 1 39.20 13.20 -11 -11 -1 52.09 16.60 12 12 1 111.39 21.20 -12 -12 -1 59.69 20.30 -13 -13 -1 89.69 23.70 14 14 1 171.28 29.20 -14 -14 -1 135.19 29.50 15 15 1 -15.30 9.80 -15 -15 -1 6.20 17.60 16 16 1 28.10 19.30 -16 -16 -1 7.90 19.80 -17 -17 -1 72.59 30.60 -17 -17 2 41.40 23.60 -16 -16 2 138.79 51.59 -15 -15 2 227.78 40.40 15 15 -2 282.37 36.70 -14 -14 2 111.69 29.10 14 14 -2 54.99 17.60 -13 -13 2 265.57 40.50 13 13 -2 156.48 24.50 -12 -12 2 -5.50 11.20 12 12 -2 -2.90 8.70 -11 -11 2 176.88 28.90 11 11 -2 121.59 21.00 -10 -10 2 1862.21 92.09 10 10 -2 1933.81 84.39 -9 -9 2 201.98 27.30 9 9 -2 177.78 10.30 9 9 -2 192.98 22.20 9 9 -2 203.58 11.40 -8 -8 2 308.47 32.70 8 8 -2 278.57 21.10 8 8 -2 258.67 14.90 -7 -7 2 57.19 14.00 7 7 -2 53.19 10.00 7 7 -2 48.10 7.00 -6 -6 2 940.01 46.70 6 6 -2 879.01 40.90 6 6 -2 902.91 37.10 -5 -5 2 240.08 25.10 5 5 -2 194.38 13.50 5 5 -2 178.68 11.50 -4 -4 2 1155.08 49.80 4 4 -2 1096.29 45.10 -1 -1 2 550.64 21.90 -1 -1 2 526.85 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0 -5 -1.60 1.30 8 0 5 -1.40 3.00 -6 2 -5 383.96 22.30 -6 2 -5 339.07 13.70 6 -2 5 304.47 21.90 6 -2 5 354.76 19.40 -4 4 -5 392.56 18.40 -4 4 -5 390.66 27.20 4 -4 5 396.86 19.10 4 -4 5 394.76 23.20 4 -4 5 424.76 27.80 -3 5 -5 177.48 11.90 -3 5 -5 169.48 18.70 3 -5 5 206.88 16.70 3 -5 5 224.28 24.20 -2 6 -5 2634.54 105.19 -2 6 -5 2734.53 99.59 2 -6 5 2519.25 110.79 -1 7 -5 1903.81 82.39 -1 7 -5 1993.60 78.19 1 -7 5 1992.30 90.39 0 8 -5 1352.26 62.79 0 8 -5 1456.35 60.29 0 -8 5 1297.97 70.29 1 9 -5 11.80 8.80 1 9 -5 13.40 8.60 2 10 -5 1968.90 84.89 2 10 -5 2040.10 85.19 -2 -10 5 1909.71 97.89 3 11 -5 192.08 22.60 3 11 -5 192.68 23.40 -3 -11 5 170.28 30.20 4 12 -5 -4.50 8.10 4 12 -5 12.40 9.70 -4 -12 5 19.00 15.70 5 13 -5 1.00 10.10 -5 -13 5 -11.50 12.60 -6 -14 5 91.79 24.30 -6 -14 5 156.38 35.30 7 15 -5 62.49 19.60 -7 -15 5 84.29 24.70 -7 -15 5 52.39 25.20 8 16 -5 43.30 18.50 -8 -16 5 -11.70 15.40 -8 -16 5 19.30 20.60 9 17 -5 3.10 13.50 -9 -17 5 16.80 22.40 -24 -16 -4 26.40 21.90 -23 -15 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1453.95 64.59 1 9 -4 1421.16 64.29 -1 -9 4 1468.65 76.29 2 10 -4 7.00 8.70 2 10 -4 16.50 9.10 -2 -10 4 3.00 13.30 3 11 -4 267.17 28.10 3 11 -4 256.27 21.90 -3 -11 4 268.47 36.40 4 12 -4 208.38 21.50 4 12 -4 159.68 23.10 -4 -12 4 167.48 30.90 5 13 -4 91.29 19.60 -5 -13 4 70.09 23.10 6 14 -4 -1.90 18.70 -6 -14 4 21.50 18.20 7 15 -4 11.30 13.60 -7 -15 4 -14.90 13.90 8 16 -4 36.80 17.70 -8 -16 4 27.50 30.90 -8 -16 4 7.80 21.10 9 17 -4 39.20 18.80 -9 -17 4 -16.80 16.80 -9 -17 4 25.50 28.40 -23 -15 -3 125.89 29.70 23 15 3 83.69 24.50 -22 -14 -3 71.39 22.60 22 14 3 52.19 21.20 -21 -13 -3 341.47 42.60 21 13 3 376.86 41.70 -20 -12 -3 123.09 26.20 -19 -11 -3 212.98 30.80 19 11 3 162.18 25.40 -18 -10 -3 2.80 11.00 18 10 3 12.70 9.80 -17 -9 -3 606.34 40.90 17 9 3 583.74 37.60 -16 -8 -3 95.79 18.20 16 8 3 40.50 11.70 -14 -6 -3 2324.17 95.29 14 6 3 2270.17 92.09 -12 -4 -3 602.84 32.80 -12 -4 -3 576.14 24.80 -10 -2 -3 2308.47 92.49 -10 -2 -3 2366.06 87.49 -8 0 -3 0.40 1.60 -8 0 -3 0.70 1.80 -8 0 -3 2.60 3.10 8 0 3 -0.30 2.10 -7 1 -3 856.11 37.10 -7 1 -3 860.11 33.00 7 -1 3 832.42 33.20 -6 2 -3 40.50 7.10 6 -2 3 54.59 6.70 6 -2 3 50.49 8.70 6 -2 3 44.50 5.20 -5 3 -3 71.49 10.30 5 -3 3 79.79 7.70 5 -3 3 70.49 11.10 -4 4 -3 1968.50 74.69 -4 4 -3 2015.10 78.99 4 -4 3 2017.40 82.59 -3 5 -3 2440.26 91.69 -3 5 -3 2489.85 94.89 3 -5 3 2375.86 98.99 -2 6 -3 1726.23 69.49 -2 6 -3 1645.24 66.89 2 -6 3 1639.94 74.49 -1 7 -3 64.79 10.80 -1 7 -3 51.59 10.50 1 -7 3 32.30 11.50 0 8 -3 114.59 14.90 0 8 -3 127.29 16.00 0 -8 3 85.99 19.30 1 9 -3 2414.26 99.89 1 9 -3 2280.17 96.69 -1 -9 3 2452.15 108.19 2 10 -3 598.34 35.90 -2 -10 3 427.36 67.19 3 11 -3 -1.30 8.10 3 11 -3 -9.70 7.70 -3 -11 3 -5.00 11.80 4 12 -3 273.07 29.80 4 12 -3 246.18 19.10 -4 -12 3 221.08 34.20 5 13 -3 655.63 44.30 -5 -13 3 709.33 55.19 6 14 -3 660.03 51.39 7 15 -3 128.79 25.10 -7 -15 3 165.28 36.10 8 16 -3 91.79 22.00 -8 -16 3 85.19 28.40 9 17 -3 121.89 26.70 -9 -17 3 36.20 24.00 -9 -17 3 74.29 25.90 -24 -16 -2 52.59 29.70 -23 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4 5 797.82 47.60 -25 5 5 1094.79 61.99 -25 5 5 1128.19 57.49 -25 5 5 1131.09 59.19 -25 5 5 1121.09 65.49 -24 6 5 1048.50 55.49 -24 6 5 837.32 53.69 -24 6 5 939.51 54.29 -23 7 5 2835.82 124.79 -23 7 5 2871.01 122.79 -22 8 5 198.28 26.70 -22 8 5 202.98 28.60 -21 9 5 39.40 14.10 -21 9 5 21.60 13.90 -20 10 5 227.48 31.60 -20 10 5 319.77 36.00 -19 11 5 11.80 12.10 -19 11 5 -4.50 10.90 -18 12 5 111.69 29.20 -18 12 5 191.08 28.80 -17 13 5 483.95 48.10 -17 13 5 444.16 39.50 -16 14 5 15.40 16.70 -16 14 5 39.60 16.40 -15 15 5 -14.20 11.30 -14 16 5 -6.30 16.60 -41 -11 6 6.10 20.20 -41 -11 6 25.40 17.20 -40 -10 6 155.88 35.90 -40 -10 6 95.89 22.80 -39 -9 6 8.80 16.70 -39 -9 6 -11.70 9.80 -38 -8 6 90.49 21.70 -38 -8 6 84.99 25.80 -37 -7 6 50.99 22.00 -37 -7 6 11.20 11.30 -36 -6 6 1465.85 75.59 -36 -6 6 1500.45 84.99 -35 -5 6 5.40 12.10 -35 -5 6 36.70 14.50 -34 -4 6 746.73 51.79 -34 -4 6 728.83 45.60 -34 -4 6 750.42 46.70 -33 -3 6 560.94 39.00 -33 -3 6 512.25 41.30 -33 -3 6 608.84 39.90 -32 -2 6 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4 9.30 13.80 -31 9 4 5.00 13.60 -30 10 4 1137.49 71.79 -29 11 4 145.49 27.40 -29 11 4 79.39 23.00 -28 12 4 35.60 20.10 -28 12 4 23.50 16.20 -27 13 4 8.10 13.00 -27 13 4 6.20 16.80 -26 14 4 114.79 27.20 -26 14 4 62.29 21.90 -25 15 4 24.70 18.40 -25 15 4 7.10 16.90 -48 -8 5 15.40 20.20 -47 -7 5 28.80 19.20 -46 -6 5 91.89 27.80 -45 -5 5 138.79 31.50 -44 -4 5 13.60 13.00 -44 -4 5 0.00 9.30 -44 -4 5 -24.10 15.00 -43 -3 5 44.30 20.70 -43 -3 5 80.69 16.10 -43 -3 5 58.69 18.50 -42 -2 5 -2.00 10.60 -42 -2 5 2.10 13.10 -42 -2 5 7.10 8.90 -41 -1 5 212.78 33.20 -41 -1 5 179.18 29.30 -41 -1 5 196.48 23.40 -40 0 5 9.10 13.60 -40 0 5 3.60 12.60 -40 0 5 21.30 10.00 -39 1 5 8.40 12.80 -39 1 5 -3.30 7.40 -39 1 5 -18.40 9.80 -38 2 5 321.07 38.80 -38 2 5 328.97 39.20 -38 2 5 332.27 39.50 -38 2 5 303.57 30.60 -37 3 5 328.77 38.50 -37 3 5 346.07 40.00 -37 3 5 333.57 32.60 -37 3 5 286.07 36.50 -36 4 5 106.19 23.50 -36 4 5 51.79 17.70 -36 4 5 83.89 17.60 -35 5 5 145.29 27.30 -35 5 5 168.88 27.40 -35 5 5 130.19 25.30 -34 6 5 236.38 33.50 -34 6 5 173.68 28.30 -34 6 5 188.88 30.40 -33 7 5 356.56 42.10 -33 7 5 369.86 39.80 -33 7 5 368.76 41.70 -32 8 5 279.97 38.70 -32 8 5 368.16 39.40 -32 8 5 298.77 37.80 -31 9 5 146.89 27.30 -31 9 5 150.38 30.00 -30 10 5 51.99 20.40 -29 11 5 322.97 40.50 -29 11 5 345.87 43.80 -28 12 5 90.89 25.20 -28 12 5 62.79 21.20 -27 13 5 8.00 14.40 -27 13 5 1.00 15.80 -26 14 5 161.68 31.70 -26 14 5 210.28 39.10 -25 15 5 77.39 25.00 -25 15 5 128.99 28.00 -48 -8 6 132.39 34.70 -47 -7 6 122.99 32.30 -46 -6 6 73.79 25.00 -45 -5 6 62.99 22.20 -44 -4 6 779.52 50.29 -44 -4 6 846.02 54.79 -44 -4 6 786.92 59.79 -43 -3 6 64.79 17.50 -43 -3 6 39.90 16.70 -42 -2 6 30.60 17.20 -42 -2 6 62.19 18.30 -42 -2 6 16.80 11.30 -41 -1 6 141.69 22.40 -41 -1 6 101.89 23.10 -41 -1 6 112.89 25.30 -40 0 6 694.63 43.60 -40 0 6 707.73 50.99 -40 0 6 650.63 48.60 -39 1 6 10.70 10.10 -39 1 6 22.70 15.10 -39 1 6 31.50 16.40 -38 2 6 23.70 11.70 -38 2 6 1.80 11.80 -38 2 6 29.10 15.40 -38 2 6 28.00 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51.89 23.10 -41 -1 7 21.20 14.00 -41 -1 7 39.30 17.50 -41 -1 7 47.00 17.50 -40 0 7 15.20 14.40 -40 0 7 -4.90 9.30 -40 0 7 -15.80 10.30 -39 1 7 368.66 41.70 -39 1 7 418.06 42.60 -39 1 7 327.57 35.30 -38 2 7 231.78 34.70 -38 2 7 268.87 33.20 -38 2 7 288.07 34.20 -38 2 7 271.77 36.90 -37 3 7 87.09 21.60 -37 3 7 99.59 21.50 -37 3 7 80.59 19.20 -37 3 7 86.29 21.60 -36 4 7 238.08 29.90 -36 4 7 158.58 25.70 -36 4 7 194.88 31.50 -36 4 7 201.08 31.50 -35 5 7 13.20 14.00 -35 5 7 10.80 11.20 -35 5 7 13.10 11.40 -35 5 7 -1.90 9.90 -34 6 7 15.50 12.50 -34 6 7 -2.80 9.60 -34 6 7 -5.20 11.20 -34 6 7 20.20 17.40 -33 7 7 4.20 14.00 -33 7 7 55.29 15.40 -33 7 7 55.49 21.30 -32 8 7 -1.10 13.90 -32 8 7 -9.40 9.10 -32 8 7 -13.40 12.20 -31 9 7 411.26 48.50 -31 9 7 605.14 46.90 -30 10 7 65.09 22.00 -30 10 7 68.09 21.80 -29 11 7 139.79 28.80 -29 11 7 122.79 26.30 -28 12 7 16.30 15.40 -28 12 7 17.00 17.60 -27 13 7 72.99 24.00 -27 13 7 38.70 19.30 -26 14 7 167.28 32.40 -26 14 7 157.98 31.80 -25 15 7 32.00 17.60 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176.38 32.20 -29 11 8 -18.20 9.50 -29 11 8 -1.80 14.80 -28 12 8 123.19 28.00 -28 12 8 149.19 30.90 -27 13 8 103.99 27.40 -27 13 8 106.79 40.50 -26 14 8 271.57 41.10 -26 14 8 209.88 35.90 -25 15 8 112.89 30.40 -47 -7 9 -11.40 18.50 -46 -6 9 1.00 19.10 -45 -5 9 -16.50 13.10 -45 -5 9 29.40 18.90 -44 -4 9 110.39 30.30 -44 -4 9 127.99 26.90 -43 -3 9 84.69 26.60 -43 -3 9 98.69 24.30 -42 -2 9 30.40 19.20 -42 -2 9 47.30 17.40 -41 -1 9 265.27 38.80 -41 -1 9 258.37 36.40 -41 -1 9 321.27 39.00 -40 0 9 -28.10 8.50 -40 0 9 -7.40 9.40 -40 0 9 14.20 14.20 -39 1 9 167.78 29.20 -39 1 9 181.08 28.70 -39 1 9 191.78 32.40 -39 1 9 205.58 33.10 -38 2 9 157.48 25.00 -38 2 9 120.29 25.50 -38 2 9 154.18 29.90 -38 2 9 186.78 33.00 -37 3 9 214.98 32.60 -37 3 9 127.99 25.60 -37 3 9 180.68 30.30 -37 3 9 147.69 29.90 -36 4 9 174.28 24.10 -36 4 9 241.88 33.80 -36 4 9 176.48 30.60 -36 4 9 187.28 35.90 -35 5 9 72.39 20.50 -35 5 9 78.29 16.60 -35 5 9 89.79 22.60 -34 6 9 251.17 37.00 -34 6 9 317.77 40.20 -34 6 9 307.47 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10 465.85 50.19 -36 4 10 399.96 45.40 -35 5 10 281.87 24.50 -35 5 10 266.77 38.60 -35 5 10 282.77 39.30 -34 6 10 379.26 45.30 -34 6 10 255.17 38.80 -34 6 10 333.07 41.80 -33 7 10 6.50 13.90 -33 7 10 24.50 17.40 -33 7 10 11.10 17.20 -32 8 10 160.18 29.60 -32 8 10 81.59 26.20 -32 8 10 81.59 23.80 -31 9 10 79.09 21.90 -31 9 10 56.89 22.30 -30 10 10 9.40 14.40 -30 10 10 36.00 20.20 -29 11 10 -22.00 12.50 -29 11 10 -8.40 13.10 -28 12 10 -1.30 16.20 -28 12 10 3.40 17.20 -27 13 10 193.38 37.80 -27 13 10 258.77 39.80 -26 14 10 60.89 36.70 -46 -6 11 -7.60 15.00 -46 -6 11 13.90 20.00 -45 -5 11 97.79 28.30 -45 -5 11 56.29 24.80 -44 -4 11 18.80 18.70 -43 -3 11 595.24 52.29 -43 -3 11 554.34 50.39 -42 -2 11 15.50 16.70 -42 -2 11 7.00 14.30 -41 -1 11 5.30 13.30 -41 -1 11 -11.70 11.20 -40 0 11 -15.90 11.20 -40 0 11 -4.90 12.50 -40 0 11 -12.20 13.60 -39 1 11 246.88 37.50 -39 1 11 183.08 29.20 -39 1 11 170.28 33.00 -39 1 11 208.18 35.00 -38 2 11 -3.90 13.50 -38 2 11 28.90 18.00 -38 2 11 3.20 14.80 -38 2 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159.48 30.30 -53 5 -6 46.20 27.30 -53 5 -6 18.60 16.20 -52 6 -6 -5.70 12.90 -52 6 -6 25.50 22.30 -51 7 -6 29.90 18.00 -51 7 -6 8.10 25.60 -50 8 -6 258.97 36.90 -49 9 -6 26.80 16.30 -59 -1 -5 25.90 21.80 -58 0 -5 3.10 19.30 -57 1 -5 139.09 35.20 -57 1 -5 135.59 58.59 -56 2 -5 14.80 16.60 -56 2 -5 33.50 26.00 -56 2 -5 -14.90 17.90 -55 3 -5 0.00 22.30 -55 3 -5 -33.10 13.10 -55 3 -5 22.00 17.90 -54 4 -5 9.70 21.30 -54 4 -5 -27.50 15.30 -54 4 -5 -5.80 13.90 -53 5 -5 189.18 33.00 -53 5 -5 204.38 41.70 -53 5 -5 94.99 34.50 -52 6 -5 15.80 21.90 -52 6 -5 -1.00 15.40 -51 7 -5 119.69 36.50 -51 7 -5 48.80 19.30 -50 8 -5 17.70 26.50 -50 8 -5 31.70 18.00 -49 9 -5 121.19 25.40 -47 11 -5 57.39 20.00 -59 -1 -4 0.60 18.40 -58 0 -4 62.69 34.20 -57 1 -4 42.40 27.50 -57 1 -4 -14.40 29.00 -56 2 -4 311.27 54.29 -56 2 -4 213.48 63.99 -56 2 -4 205.88 36.30 -55 3 -4 2.60 25.80 -55 3 -4 6.60 22.80 -55 3 -4 31.20 19.90 -54 4 -4 53.39 26.20 -54 4 -4 42.50 29.20 -54 4 -4 6.60 17.30 -53 5 -4 1.40 21.50 -53 5 -4 1.20 21.80 -53 5 -4 32.40 19.30 -52 6 -4 328.47 42.80 -52 6 -4 398.86 57.29 -51 7 -4 61.89 21.30 -51 7 -4 48.80 26.50 -50 8 -4 -13.00 10.90 -50 8 -4 -15.60 17.90 -49 9 -4 -5.00 13.70 -48 10 -4 50.89 32.80 -47 11 -4 97.29 24.50 -58 0 -3 19.00 24.50 -57 1 -3 14.70 24.80 -56 2 -3 11.10 21.90 -56 2 -3 -1.60 14.50 -55 3 -3 238.68 38.50 -55 3 -3 272.27 49.70 -54 4 -3 28.20 43.50 -54 4 -3 10.00 22.80 -54 4 -3 5.80 14.00 -53 5 -3 -8.40 13.20 -53 5 -3 45.00 25.70 -52 6 -3 -21.00 15.50 -52 6 -3 7.50 15.50 -51 7 -3 108.79 33.50 -51 7 -3 102.49 25.90 -50 8 -3 22.90 16.40 -50 8 -3 62.19 30.20 -49 9 -3 18.70 22.70 -49 9 -3 6.00 15.50 -48 10 -3 64.09 21.60 -47 11 -3 102.79 25.00 -58 0 -2 58.09 39.70 -58 0 -2 -1.00 22.90 -57 1 -2 12.40 24.00 -57 1 -2 2.70 20.10 -56 2 -2 -16.10 13.90 -56 2 -2 23.00 25.40 -56 2 -2 10.80 18.10 -55 3 -2 13.10 18.80 -55 3 -2 5.20 29.40 -54 4 -2 203.28 35.70 -54 4 -2 164.78 46.90 -53 5 -2 5.60 22.30 -53 5 -2 2.70 14.70 -53 5 -2 3.90 22.20 -52 6 -2 20.20 26.80 -52 6 -2 58.99 23.30 -52 6 -2 75.59 31.80 -51 7 -2 155.58 37.10 -50 8 -2 75.89 29.70 -50 8 -2 82.99 24.30 -49 9 -2 17.00 23.40 -49 9 -2 38.70 25.80 -48 10 -2 -6.80 14.30 -47 11 -2 -4.50 14.30 -59 -1 -1 52.59 36.80 -58 0 -1 -9.50 19.50 -58 0 -1 9.80 20.10 -57 1 -1 107.79 38.10 -57 1 -1 117.99 35.90 -57 1 -1 115.19 31.70 -56 2 -1 20.50 20.50 -56 2 -1 11.70 20.80 -56 2 -1 1.50 22.40 -55 3 -1 100.99 40.90 -55 3 -1 83.49 26.50 -55 3 -1 104.79 33.60 -54 4 -1 9.20 16.80 -54 4 -1 65.19 41.00 -54 4 -1 46.40 26.20 -53 5 -1 3.40 22.80 -53 5 -1 49.60 21.70 -52 6 -1 11.80 17.30 -52 6 -1 30.60 24.10 -52 6 -1 5.90 21.60 -51 7 -1 66.79 27.00 -51 7 -1 79.69 32.50 -51 7 -1 147.29 29.60 -50 8 -1 10.00 16.50 -50 8 -1 -22.50 16.70 -49 9 -1 83.39 32.30 -48 10 -1 554.44 57.09 -47 11 -1 1.70 15.60 -58 0 0 251.07 47.30 -58 0 0 352.26 54.69 -57 1 0 7.70 21.90 -57 1 0 -17.10 13.50 -57 1 0 15.30 22.00 -56 2 0 304.97 65.09 -56 2 0 148.09 33.80 -55 3 0 -4.00 20.60 -55 3 0 -2.10 12.70 -55 3 0 -9.80 21.60 -54 4 0 33.30 24.50 -54 4 0 47.20 21.10 -54 4 0 94.19 47.80 -53 5 0 -2.80 18.60 -53 5 0 -1.70 17.00 -52 6 0 291.17 49.50 -52 6 0 267.97 40.50 -52 6 0 152.68 36.00 -51 7 0 165.58 38.60 -51 7 0 204.58 36.60 -51 7 0 195.08 43.30 -50 8 0 137.59 35.90 -50 8 0 102.59 34.20 -50 8 0 80.69 36.90 -49 9 0 3.30 18.50 -49 9 0 -5.30 19.90 -48 10 0 295.27 41.70 -60 -2 1 0.80 18.00 -58 0 1 13.90 32.50 -58 0 1 12.40 23.00 -57 1 1 355.66 53.59 -57 1 1 227.58 42.70 -57 1 1 392.56 58.79 -56 2 1 24.00 23.30 -55 3 1 145.49 34.80 -55 3 1 151.08 39.00 -55 3 1 157.48 37.30 -54 4 1 3.40 20.00 -54 4 1 0.60 17.40 -53 5 1 67.39 28.10 -53 5 1 56.59 45.60 -53 5 1 35.00 20.70 -52 6 1 48.00 24.40 -52 6 1 11.40 22.90 -52 6 1 61.59 23.60 -51 7 1 306.87 49.30 -51 7 1 285.37 47.70 -51 7 1 450.95 61.19 -50 8 1 193.98 41.90 -50 8 1 128.69 34.90 -49 9 1 63.79 28.20 -49 9 1 -3.60 17.20 -49 9 1 68.69 28.60 -48 10 1 109.99 28.80 -48 10 1 75.99 30.10 -47 11 1 120.19 39.30 -60 -2 2 6.40 16.40 -59 -1 2 42.80 24.90 -58 0 2 523.65 65.99 -57 1 2 12.50 21.60 -57 1 2 -23.80 16.40 -56 2 2 288.97 56.29 -56 2 2 126.59 34.00 -56 2 2 250.47 63.29 -55 3 2 29.30 23.30 -54 4 2 71.39 27.80 -54 4 2 69.89 26.40 -53 5 2 35.40 23.60 -53 5 2 13.30 20.40 -53 5 2 15.60 22.40 -52 6 2 94.39 31.90 -52 6 2 43.20 25.40 -52 6 2 53.99 26.90 -51 7 2 120.99 35.40 -51 7 2 123.79 34.60 -50 8 2 60.19 25.50 -50 8 2 33.80 21.70 -50 8 2 61.09 28.40 -49 9 2 226.38 37.50 -49 9 2 178.18 39.00 -49 9 2 256.07 44.30 -48 10 2 5.10 17.40 -48 10 2 18.80 21.00 -60 -2 3 19.00 16.00 -59 -1 3 54.59 21.20 -58 0 3 -8.90 16.00 -58 0 3 0.70 20.30 -58 0 3 0.60 18.60 -57 1 3 93.89 31.00 -57 1 3 84.69 44.70 -57 1 3 60.29 28.00 -56 2 3 79.39 28.50 -56 2 3 44.50 25.10 -56 2 3 96.49 49.20 -55 3 3 85.79 27.90 -55 3 3 82.99 29.00 -55 3 3 91.29 35.70 -54 4 3 -6.40 17.10 -54 4 3 -1.30 22.90 -53 5 3 43.10 25.20 -53 5 3 82.79 29.50 -52 6 3 40.90 25.40 -52 6 3 21.80 19.50 -51 7 3 105.59 29.90 -51 7 3 172.08 37.30 -51 7 3 111.59 31.40 -50 8 3 34.20 20.80 -50 8 3 54.29 24.80 -50 8 3 7.00 20.50 -49 9 3 76.39 29.50 -49 9 3 56.99 26.00 -49 9 3 91.59 27.20 -48 10 3 177.78 33.80 -60 -2 4 23.40 16.70 -59 -1 4 5.30 14.30 -58 0 4 55.29 23.90 -58 0 4 99.29 30.80 -58 0 4 78.09 42.70 -57 1 4 77.09 26.20 -57 1 4 15.90 21.70 -57 1 4 27.60 22.10 -56 2 4 33.80 23.20 -56 2 4 53.39 25.90 -56 2 4 9.10 20.10 -55 3 4 32.60 21.40 -55 3 4 46.20 23.70 -55 3 4 49.20 22.50 -54 4 4 14.90 20.50 -54 4 4 34.60 19.90 -54 4 4 6.20 19.70 -53 5 4 4.60 16.80 -53 5 4 -12.90 13.60 -53 5 4 1.60 17.70 -52 6 4 37.60 24.70 -52 6 4 28.60 20.50 -52 6 4 40.20 22.90 -51 7 4 20.90 23.20 -51 7 4 0.00 17.50 -51 7 4 -20.60 13.00 -50 8 4 127.89 32.60 -50 8 4 145.09 35.00 -50 8 4 91.19 27.10 -49 9 4 60.89 24.90 -60 -2 5 5.00 13.30 -59 -1 5 47.40 21.60 -58 0 5 22.10 18.90 -58 0 5 -9.20 17.90 -57 1 5 220.38 39.00 -57 1 5 249.78 43.10 -57 1 5 217.08 40.80 -56 2 5 2.90 15.20 -56 2 5 -28.80 13.20 -56 2 5 10.10 20.90 -55 3 5 31.80 22.00 -55 3 5 1.00 17.90 -55 3 5 14.40 21.10 -54 4 5 -0.10 18.80 -54 4 5 46.40 24.20 -54 4 5 31.80 19.80 -53 5 5 -15.40 11.20 -53 5 5 30.80 22.20 -53 5 5 14.10 20.50 -52 6 5 -11.80 15.00 -52 6 5 -13.90 15.70 -52 6 5 7.30 18.90 -51 7 5 4.70 19.10 -51 7 5 44.60 23.60 -51 7 5 11.40 21.10 -50 8 5 10.00 17.70 -50 8 5 -11.70 13.90 -59 -1 6 34.40 17.90 -58 0 6 32.70 23.00 -58 0 6 13.70 20.10 -57 1 6 -1.60 18.80 -57 1 6 0.70 18.80 -56 2 6 218.98 42.30 -56 2 6 228.88 47.70 -56 2 6 258.77 42.40 -55 3 6 29.90 20.50 -55 3 6 85.69 29.70 -55 3 6 94.59 29.00 -54 4 6 123.09 34.30 -54 4 6 89.99 30.30 -54 4 6 81.99 26.60 -53 5 6 49.40 24.60 -53 5 6 92.29 26.60 -53 5 6 93.19 31.00 -52 6 6 99.09 29.50 -52 6 6 154.58 35.70 -52 6 6 151.58 34.00 -51 7 6 122.99 35.90 -51 7 6 90.09 28.50 -50 8 6 153.08 36.90 -58 0 7 2.70 19.90 -57 1 7 148.99 34.00 -57 1 7 139.09 36.90 -56 2 7 4.30 17.50 -55 3 7 264.17 43.40 -55 3 7 131.69 34.40 -55 3 7 222.28 38.20 -54 4 7 2.70 16.20 -54 4 7 30.80 23.70 -54 4 7 -1.10 18.30 -53 5 7 72.19 27.10 -53 5 7 44.10 23.80 -53 5 7 27.80 20.20 -52 6 7 39.70 41.30 -52 6 7 66.59 27.00 -57 1 8 60.39 26.60 -55 3 8 11.50 17.60 -57 1 9 139.99 34.70 -56 2 9 33.80 24.30 -59 1 -7 135.39 29.80 -58 2 -7 -7.10 14.10 -57 3 -7 -1.90 15.70 -55 5 -7 170.78 31.40 -59 1 -6 -7.80 13.60 -58 2 -6 133.09 29.10 -57 3 -6 2.40 19.90 -55 5 -6 -13.60 14.80 -54 6 -6 129.09 27.80 -53 7 -6 6.30 15.70 -60 0 -5 -23.30 17.20 -59 1 -5 20.10 19.30 -59 1 -5 46.60 24.80 -58 2 -5 14.80 17.90 -58 2 -5 16.00 22.70 -57 3 -5 114.79 34.90 -57 3 -5 180.48 39.00 -56 4 -5 -1.60 24.50 -55 5 -5 -9.10 30.00 -55 5 -5 32.30 43.10 -55 5 -5 -7.70 13.60 -54 6 -5 2.40 16.70 -51 9 -5 21.70 16.40 -50 10 -5 63.19 21.60 -61 -1 -4 27.40 20.30 -60 0 -4 68.09 27.20 -59 1 -4 -17.80 17.60 -59 1 -4 -3.70 16.90 -58 2 -4 31.50 21.30 -58 2 -4 37.30 26.50 -57 3 -4 22.40 24.40 -57 3 -4 32.40 25.60 -57 3 -4 -4.50 17.20 -56 4 -4 147.29 36.90 -56 4 -4 262.77 51.09 -55 5 -4 2.80 21.10 -55 5 -4 -2.30 18.20 -55 5 -4 48.00 25.90 -54 6 -4 16.70 28.00 -54 6 -4 -3.20 20.80 -54 6 -4 36.10 22.60 -52 8 -4 160.88 34.00 -51 9 -4 20.80 17.00 -50 10 -4 -10.60 12.00 -61 -1 -3 26.30 21.20 -60 0 -3 3.60 18.30 -59 1 -3 194.98 38.80 -59 1 -3 319.87 48.20 -58 2 -3 10.90 17.80 -58 2 -3 -33.80 16.90 -57 3 -3 19.80 21.10 -57 3 -3 -10.40 19.80 -57 3 -3 19.20 17.90 -56 4 -3 51.69 29.00 -56 4 -3 53.79 30.90 -55 5 -3 61.09 28.80 -55 5 -3 94.29 33.00 -54 6 -3 16.50 21.90 -54 6 -3 -19.50 17.90 -53 7 -3 41.50 37.90 -52 8 -3 1.70 14.90 -51 9 -3 58.39 22.70 -50 10 -3 11.40 15.70 -61 -1 -2 -0.10 17.30 -60 0 -2 -15.10 16.20 -59 1 -2 14.10 20.30 -59 1 -2 -6.00 19.70 -58 2 -2 175.88 36.50 -58 2 -2 279.37 45.60 -58 2 -2 169.18 41.80 -57 3 -2 35.90 22.70 -57 3 -2 17.20 25.30 -57 3 -2 5.10 23.50 -56 4 -2 4.30 23.50 -56 4 -2 17.80 27.70 -56 4 -2 -6.60 17.40 -55 5 -2 -23.50 15.20 -55 5 -2 -8.90 20.60 -54 6 -2 28.20 23.60 -54 6 -2 85.59 34.30 -53 7 -2 25.80 24.20 -53 7 -2 12.20 21.80 -53 7 -2 3.40 18.10 -52 8 -2 15.90 16.90 -51 9 -2 37.70 19.90 -50 10 -2 115.49 27.90 -61 -1 -1 47.20 22.20 -60 0 -1 -28.80 12.10 -59 1 -1 8.60 20.30 -59 1 -1 -23.70 14.30 -59 1 -1 0.30 36.70 -58 2 -1 71.39 27.90 -58 2 -1 76.99 28.70 -58 2 -1 41.90 28.10 -57 3 -1 215.88 39.80 -57 3 -1 205.58 43.60 -57 3 -1 282.17 46.10 -56 4 -1 -38.00 11.50 -56 4 -1 3.70 20.50 -56 4 -1 -5.60 14.20 -55 5 -1 44.20 28.50 -55 5 -1 42.00 24.30 -55 5 -1 -26.00 19.90 -54 6 -1 11.70 19.90 -54 6 -1 -17.50 20.70 -54 6 -1 2.40 20.80 -53 7 -1 238.38 45.80 -53 7 -1 196.18 41.20 -53 7 -1 160.68 33.40 -52 8 -1 31.30 20.30 -52 8 -1 120.09 36.60 -51 9 -1 -15.40 14.50 -50 10 -1 -13.00 13.80 -61 -1 0 73.79 25.00 -60 0 0 194.18 36.90 -59 1 0 -21.60 20.50 -59 1 0 10.60 19.90 -59 1 0 43.30 24.50 -58 2 0 21.10 26.70 -58 2 0 22.20 21.10 -58 2 0 4.50 20.40 -57 3 0 81.79 29.60 -57 3 0 83.49 31.10 -56 4 0 92.79 30.20 -56 4 0 110.39 28.10 -56 4 0 103.19 35.90 -55 5 0 -24.50 16.60 -55 5 0 -34.80 26.10 -55 5 0 10.80 18.50 -54 6 0 27.50 25.00 -54 6 0 -5.00 16.60 -53 7 0 -9.50 15.30 -53 7 0 -6.50 21.30 -52 8 0 158.88 33.60 -51 9 0 178.48 34.40 -51 9 0 215.88 50.79 -61 -1 1 14.40 17.30 -60 0 1 23.70 20.00 -59 1 1 431.76 54.09 -59 1 1 360.06 56.49 -59 1 1 343.57 50.29 -58 2 1 25.60 22.80 -58 2 1 31.90 23.10 -58 2 1 21.50 20.20 -57 3 1 -0.40 17.80 -57 3 1 -1.70 20.30 -57 3 1 -4.70 16.00 -56 4 1 -29.80 16.40 -56 4 1 28.30 23.00 -55 5 1 33.20 22.30 -55 5 1 33.10 23.10 -54 6 1 64.59 28.20 -54 6 1 88.39 28.10 -54 6 1 86.89 31.00 -53 7 1 -9.10 18.30 -53 7 1 6.60 20.10 -53 7 1 16.50 18.70 -52 8 1 40.90 22.20 -52 8 1 24.00 25.30 -51 9 1 16.50 19.00 -61 -1 2 9.20 17.90 -60 0 2 -3.20 16.70 -59 1 2 -17.10 11.90 -59 1 2 3.60 18.20 -58 2 2 291.77 46.00 -58 2 2 222.78 45.10 -58 2 2 272.37 45.00 -57 3 2 3.30 17.10 -57 3 2 -0.70 20.60 -57 3 2 7.70 20.80 -56 4 2 17.60 22.20 -56 4 2 20.20 19.60 -55 5 2 20.70 19.00 -55 5 2 75.99 29.30 -55 5 2 36.20 25.00 -54 6 2 77.59 29.30 -54 6 2 116.29 35.20 -54 6 2 32.20 24.20 -53 7 2 159.18 37.10 -53 7 2 167.98 38.40 -53 7 2 145.19 33.80 -52 8 2 23.50 24.10 -52 8 2 9.60 16.70 -51 9 2 -12.00 20.80 -51 9 2 -5.50 18.20 -61 -1 3 55.19 24.00 -60 0 3 10.10 16.00 -59 1 3 50.29 26.90 -59 1 3 42.10 24.10 -58 2 3 18.30 19.50 -58 2 3 0.20 19.60 -58 2 3 -14.30 18.40 -57 3 3 257.07 44.40 -57 3 3 210.58 42.20 -57 3 3 140.29 33.70 -56 4 3 26.10 22.30 -56 4 3 -7.00 18.10 -55 5 3 27.90 24.40 -55 5 3 25.90 24.60 -55 5 3 9.20 18.90 -54 6 3 36.80 24.40 -54 6 3 111.69 33.10 -54 6 3 65.39 25.60 -53 7 3 32.60 22.10 -53 7 3 43.50 25.90 -52 8 3 -11.30 16.30 -52 8 3 9.40 17.40 -60 0 4 -7.30 13.10 -59 1 4 26.50 18.60 -59 1 4 -20.60 16.10 -58 2 4 139.79 33.60 -58 2 4 43.40 25.90 -57 3 4 -2.40 15.30 -57 3 4 6.20 16.40 -57 3 4 12.40 21.30 -56 4 4 84.59 42.60 -56 4 4 103.19 30.40 -56 4 4 117.99 32.80 -55 5 4 18.90 19.30 -55 5 4 22.70 19.30 -55 5 4 -22.10 16.90 -54 6 4 38.70 40.00 -54 6 4 17.90 21.10 -54 6 4 -4.80 16.20 -53 7 4 -14.70 12.60 -53 7 4 -17.50 15.80 -59 1 5 -3.40 18.30 -58 2 5 17.30 21.00 -58 2 5 28.00 28.50 -57 3 5 39.50 22.80 -57 3 5 49.90 26.70 -56 4 5 151.08 40.90 -56 4 5 191.28 56.29 -56 4 5 130.09 50.69 -55 5 5 39.90 24.30 -55 5 5 47.00 31.20 -54 6 5 -8.40 18.20 -54 6 5 10.00 26.20 -59 1 6 26.20 30.10 -58 2 6 128.19 35.00 -57 3 6 21.70 20.70 -56 4 6 65.59 29.50 -55 5 6 5.70 18.90 -58 2 7 -12.00 16.60 -57 3 7 185.68 37.00 -56 4 7 -2.70 20.50 -58 2 8 47.60 24.10 -59 3 -7 87.19 31.60 -59 3 -6 3.90 16.60 -58 4 -6 95.49 27.10 -57 5 -6 -0.20 12.80 -56 6 -6 20.80 17.00 -55 7 -6 1.00 13.50 -59 3 -5 22.80 17.90 -58 4 -5 29.70 18.50 -57 5 -5 85.69 26.40 -56 6 -5 -5.80 14.40 -55 7 -5 15.40 17.80 -54 8 -5 -8.10 14.80 -59 3 -4 151.58 31.70 -58 4 -4 13.50 16.80 -57 5 -4 26.30 18.90 -56 6 -4 68.99 24.30 -55 7 -4 18.70 18.60 -54 8 -4 26.70 18.60 -59 3 -3 226.28 37.60 -58 4 -3 60.19 23.60 -57 5 -3 6.00 16.80 -56 6 -3 0.50 14.60 -55 7 -3 1.10 16.50 -54 8 -3 -7.60 12.40 -59 3 -2 -8.10 15.60 -58 4 -2 131.19 32.20 -57 5 -2 25.40 33.80 -57 5 -2 26.90 20.80 -56 6 -2 40.70 30.80 -56 6 -2 7.00 17.90 -55 7 -2 -13.30 19.80 -55 7 -2 41.60 22.50 -54 8 -2 6.00 15.20 -59 3 -1 -22.20 13.20 -58 4 -1 -19.60 13.10 -58 4 -1 13.00 19.50 -57 5 -1 16.30 21.00 -57 5 -1 15.30 22.90 -56 6 -1 0.80 23.50 -56 6 -1 -18.70 14.10 -55 7 -1 16.90 23.00 -55 7 -1 14.70 16.70 -54 8 -1 101.89 40.60 -54 8 -1 102.09 34.30 -53 9 -1 32.20 26.40 -58 4 0 21.10 24.70 -58 4 0 1.40 16.80 -57 5 0 46.80 22.20 -57 5 0 87.29 33.30 -56 6 0 101.29 34.20 -56 6 0 29.40 21.60 -55 7 0 272.17 46.50 -55 7 0 298.77 52.79 -54 8 0 16.00 22.50 -53 9 0 51.39 27.00 -52 10 0 34.70 29.30 -59 3 1 122.59 40.60 -58 4 1 36.30 25.80 -57 5 1 50.09 27.30 -57 5 1 5.10 15.60 -56 6 1 51.99 27.30 -56 6 1 56.89 27.60 -55 7 1 17.40 23.90 -54 8 1 48.10 28.90 -53 9 1 -21.90 16.80 -52 10 1 15.00 30.00 -59 3 2 -17.50 17.60 -58 4 2 117.19 36.00 -57 5 2 52.79 26.50 -56 6 2 3.40 21.20 -55 7 2 12.70 21.70 -54 8 2 3.60 20.20 -53 9 2 88.59 32.70 -59 3 3 8.90 21.00 -58 4 3 -27.80 15.30 -57 5 3 -2.60 18.90 -56 6 3 31.10 23.70 -55 7 3 -3.50 19.90 -54 8 3 -0.90 20.30 -59 3 4 -9.70 17.00 -58 4 4 16.90 23.40 -57 5 4 38.20 24.30 -56 6 4 30.90 23.60 -59 3 5 -1.60 17.40 -58 4 5 1.40 17.50 -57 5 5 -17.50 18.70 -56 6 5 -17.80 22.70 -59 3 6 33.70 24.90 -58 4 6 -0.70 18.40 -56 8 2 -10.70 23.70 -57 7 3 19.60 27.00 -58 6 4 29.10 28.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 52277 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sc1 Sc 0.38282(2) 0.23990(2) 0.88918(2) 0.02664(9) Uani 1 1 d . . . . . O1 O 0.34387(3) 0.34435(10) 0.81511(8) 0.0354(3) Uani 1 1 d . . . . . O3 O 0.39917(3) 0.21774(10) 0.74936(8) 0.0319(2) Uani 1 1 d . . . . . O4 O 0.38331(4) 0.22883(12) 0.60212(8) 0.0418(3) Uani 1 1 d . . . . . C1 C 0.32082(4) 0.41887(14) 0.84529(12) 0.0338(3) Uani 1 1 d . . . . . C14 C 0.42075(5) 0.13533(16) 1.05930(12) 0.0392(4) Uani 1 1 d . . . . . O5 O 0.40395(3) 0.22420(11) 1.02477(8) 0.0368(3) Uani 1 1 d . . . . . C9 C 0.30943(4) 0.05704(17) 0.83582(12) 0.0389(4) Uani 1 1 d . . . . . H9A H 0.302046 -0.025829 0.823568 0.047 Uiso 1 1 calc R U . . . H9B H 0.292673 0.110546 0.804722 0.047 Uiso 1 1 calc R U . . . C11 C 0.38277(5) -0.06670(14) 0.88608(12) 0.0368(3) Uani 1 1 d . . . . . H11A H 0.364360 -0.073189 0.932877 0.044 Uiso 1 1 calc R U . . . H11B H 0.395334 -0.143685 0.882890 0.044 Uiso 1 1 calc R U . . . C25 C 0.37790(4) 0.19649(14) 0.68259(11) 0.0310(3) Uani 1 1 d . . . . . O2 O 0.29899(4) 0.47419(13) 0.79595(9) 0.0470(3) Uani 1 1 d . . . . . C2 C 0.31931(5) 0.43712(16) 0.94816(12) 0.0383(4) Uani 1 1 d . . . . . H2A H 0.316927 0.523092 0.961141 0.046 Uiso 1 1 calc R U . . . H2B H 0.298215 0.396497 0.972132 0.046 Uiso 1 1 calc R U . . . C4 C 0.32157(5) 0.21194(17) 1.05482(12) 0.0372(3) Uani 1 1 d . . . . . C12 C 0.44087(4) 0.02033(15) 0.85267(12) 0.0357(3) Uani 1 1 d . . . . . H12A H 0.433751 0.016237 0.788599 0.043 Uiso 1 1 calc R U . . . H12B H 0.453590 -0.053901 0.867699 0.043 Uiso 1 1 calc R U . . . C3 C 0.34063(5) 0.32689(17) 1.08079(12) 0.0405(4) Uani 1 1 d . . . . . H3A H 0.324842 0.378405 1.116584 0.049 Uiso 1 1 calc R U . . . H3B H 0.361625 0.308281 1.117726 0.049 Uiso 1 1 calc R U . . . C13 C 0.41930(5) 0.01702(15) 1.00855(12) 0.0401(4) Uani 1 1 d . . . . . H13A H 0.442777 -0.020897 1.010958 0.048 Uiso 1 1 calc R U . . . H13B H 0.402465 -0.036504 1.039201 0.048 Uiso 1 1 calc R U . . . C22 C 0.41687(5) 0.48384(17) 0.78396(15) 0.0466(4) Uani 1 1 d . . . . . H22A H 0.393451 0.478653 0.754955 0.056 Uiso 0.722(4) 1 calc R U P A 1 H22B H 0.432494 0.425418 0.754281 0.056 Uiso 0.722(4) 1 calc R U P A 1 H22C H 0.392444 0.477579 0.761211 0.056 Uiso 0.278(4) 1 calc R U P A 2 H22D H 0.429359 0.414516 0.758238 0.056 Uiso 0.278(4) 1 calc R U P A 2 N6 N 0.34551(3) 0.07613(12) 0.79748(9) 0.0313(3) Uani 1 1 d . . . . . C26 C 0.34387(4) 0.12723(15) 0.70436(11) 0.0351(3) Uani 1 1 d . . . . . H26A H 0.323396 0.181268 0.699493 0.042 Uiso 1 1 calc R U . . . H26B H 0.340708 0.062227 0.660127 0.042 Uiso 1 1 calc R U . . . C24 C 0.37625(5) 0.48956(16) 1.01858(13) 0.0426(4) Uani 1 1 d . . . . . H24A H 0.395506 0.459053 1.057139 0.051 Uiso 1 1 calc R U . . . H24B H 0.363510 0.551692 1.052662 0.051 Uiso 1 1 calc R U . . . C7 C 0.28169(5) 0.02267(18) 0.99081(13) 0.0434(4) Uani 1 1 d . . . . . H7 H 0.267948 -0.040368 0.966913 0.052 Uiso 1 1 calc R U . . . C16 C 0.50222(5) 0.11628(18) 0.86322(13) 0.0420(4) Uani 1 1 d . . . . . H16 H 0.512941 0.040880 0.854800 0.050 Uiso 1 1 calc R U . . . C15 C 0.46526(4) 0.12688(15) 0.86688(11) 0.0325(3) Uani 1 1 d . . . . . N2 N 0.41347(4) 0.45260(13) 0.88154(11) 0.0380(3) Uani 1 1 d . . . . . C10 C 0.36560(5) -0.03968(15) 0.79471(12) 0.0374(3) Uani 1 1 d . . . . . H10A H 0.384014 -0.035058 0.747811 0.045 Uiso 1 1 calc R U . . . H10B H 0.349357 -0.105104 0.778481 0.045 Uiso 1 1 calc R U . . . C6 C 0.27688(5) 0.0609(2) 1.08024(14) 0.0486(5) Uani 1 1 d . . . . . H6 H 0.260759 0.021223 1.118587 0.058 Uiso 1 1 calc R U . . . C8 C 0.30737(4) 0.07981(15) 0.93720(12) 0.0347(3) Uani 1 1 d . . . . . C5 C 0.29626(5) 0.15860(19) 1.11182(13) 0.0453(4) Uani 1 1 d . . . . . H5 H 0.292459 0.188595 1.170735 0.054 Uiso 1 1 calc R U . . . N5 N 0.40837(4) 0.03074(11) 0.91129(9) 0.0303(3) Uani 1 1 d . . . . . N1 N 0.44873(4) 0.23327(12) 0.88179(10) 0.0318(3) Uani 1 1 d . . . . . N3 N 0.35150(4) 0.38999(12) 0.99578(10) 0.0345(3) Uani 1 1 d . . . . . C23 C 0.39172(5) 0.54362(15) 0.93276(15) 0.0449(4) Uani 1 1 d . . . . . H23A H 0.372397 0.572628 0.893747 0.054 Uiso 1 1 calc R U . . . H23B H 0.406719 0.612429 0.948757 0.054 Uiso 1 1 calc R U . . . N4 N 0.32863(4) 0.16866(13) 0.97010(9) 0.0334(3) Uani 1 1 d . . . . . C19 C 0.46908(4) 0.33221(16) 0.89487(12) 0.0376(4) Uani 1 1 d . . . . . C20 C 0.44939(5) 0.44426(16) 0.92522(16) 0.0462(4) Uani 1 1 d . . . . . H20A H 0.446675 0.442875 0.991486 0.055 Uiso 1 1 calc R U . . . H20B H 0.463371 0.515437 0.909204 0.055 Uiso 1 1 calc R U . . . C17 C 0.52288(5) 0.2192(2) 0.87224(15) 0.0501(5) Uani 1 1 d . . . . . H17 H 0.547748 0.214885 0.867790 0.060 Uiso 1 1 calc R U . . . C18 C 0.50608(5) 0.32904(19) 0.88802(14) 0.0468(4) Uani 1 1 d . . . . . H18 H 0.519476 0.399846 0.893957 0.056 Uiso 1 1 calc R U . . . O6 O 0.43716(6) 0.13878(16) 1.13269(12) 0.0825(7) Uani 1 1 d . . . . . C21A C 0.43220(9) 0.6128(3) 0.7698(3) 0.0408(7) Uani 0.722(4) 1 d D U P A 1 O7A O 0.44028(7) 0.68819(19) 0.82491(15) 0.0647(8) Uani 0.722(4) 1 d D U P A 1 O8A O 0.43653(12) 0.6271(3) 0.68020(19) 0.0785(12) Uani 0.722(4) 1 d D U P A 1 H8A H 0.440494 0.698807 0.668976 0.118 Uiso 0.722(4) 1 calc R U P A 1 C21B C 0.4322(2) 0.5909(8) 0.7303(8) 0.0448(19) Uani 0.278(4) 1 d D U P A 2 O7B O 0.4593(3) 0.5888(8) 0.6865(9) 0.107(4) Uani 0.278(4) 1 d D U P A 2 O8B O 0.41323(16) 0.6869(5) 0.7457(5) 0.063(2) Uani 0.278(4) 1 d D U P A 2 H8B H 0.424155 0.746967 0.727651 0.095 Uiso 0.278(4) 1 calc R U P A 2 O9 O 0.27594(5) 0.3405(2) 0.64059(14) 0.0798(6) Uani 1 1 d D . . . . H9C H 0.2846(10) 0.373(4) 0.6874(19) 0.120 Uiso 1 1 d D U . . . H9D H 0.2607(10) 0.298(4) 0.666(3) 0.120 Uiso 1 1 d D U . . . O10 O 0.31929(5) 0.74926(15) 1.00134(12) 0.0590(4) Uani 1 1 d D . . . . H10C H 0.3390(6) 0.756(3) 1.027(2) 0.089 Uiso 1 1 d D U . . . H10D H 0.3075(8) 0.716(3) 1.0411(19) 0.089 Uiso 1 1 d D U . . . O11 O 0.29021(6) 0.27505(16) 1.32931(13) 0.0693(5) Uani 1 1 d D . . . . H11C H 0.3001(10) 0.265(3) 1.3789(17) 0.104 Uiso 1 1 d D U . . . H11D H 0.2895(10) 0.3474(19) 1.315(2) 0.104 Uiso 1 1 d D U . . . 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 0.02612(15) 0.02467(14) 0.02911(15) -0.00075(10) -0.00179(10) 0.00204(10) O1 0.0329(6) 0.0353(6) 0.0379(6) -0.0027(4) -0.0027(4) 0.0072(4) O3 0.0287(5) 0.0346(5) 0.0324(6) 0.0003(4) -0.0005(4) 0.0005(4) O4 0.0434(7) 0.0506(7) 0.0314(6) 0.0054(5) 0.0018(5) 0.0014(5) C1 0.0289(7) 0.0302(7) 0.0422(9) -0.0024(6) -0.0041(6) 0.0029(6) C14 0.0472(9) 0.0369(8) 0.0335(8) -0.0034(6) -0.0069(7) 0.0109(7) O5 0.0415(6) 0.0337(6) 0.0351(6) -0.0037(4) -0.0070(5) 0.0101(5) C9 0.0318(8) 0.0450(9) 0.0399(9) -0.0043(7) 0.0005(6) -0.0100(7) C11 0.0438(9) 0.0236(7) 0.0430(9) 0.0005(6) -0.0019(7) -0.0014(6) C25 0.0323(7) 0.0291(7) 0.0316(7) -0.0011(6) 0.0011(6) 0.0054(6) O2 0.0439(7) 0.0495(7) 0.0476(7) -0.0034(6) -0.0114(6) 0.0170(6) C2 0.0358(8) 0.0373(8) 0.0419(9) -0.0049(7) -0.0036(7) 0.0112(7) C4 0.0345(8) 0.0434(9) 0.0337(8) -0.0001(7) 0.0004(6) 0.0081(7) C12 0.0349(8) 0.0322(7) 0.0401(9) -0.0052(6) -0.0001(6) 0.0072(6) C3 0.0458(9) 0.0428(9) 0.0328(8) -0.0073(7) -0.0007(7) 0.0097(7) C13 0.0558(10) 0.0312(8) 0.0331(8) 0.0036(6) -0.0074(7) 0.0054(7) C22 0.0432(9) 0.0350(9) 0.0617(12) 0.0134(8) 0.0021(8) -0.0010(7) N6 0.0301(6) 0.0318(6) 0.0319(6) -0.0010(5) -0.0002(5) -0.0028(5) C26 0.0366(8) 0.0378(8) 0.0311(8) -0.0010(6) -0.0049(6) -0.0037(6) C24 0.0459(9) 0.0310(8) 0.0509(10) -0.0118(7) -0.0100(8) 0.0054(7) C7 0.0312(8) 0.0487(10) 0.0504(10) 0.0056(8) 0.0028(7) -0.0046(7) C16 0.0316(8) 0.0503(10) 0.0442(9) 0.0006(8) -0.0015(7) 0.0114(7) C15 0.0306(7) 0.0367(8) 0.0301(7) 0.0010(6) -0.0017(6) 0.0053(6) N2 0.0335(7) 0.0273(6) 0.0533(9) 0.0009(6) -0.0049(6) 0.0001(5) C10 0.0422(9) 0.0290(7) 0.0411(9) -0.0075(6) -0.0028(7) -0.0014(6) C6 0.0345(9) 0.0651(12) 0.0463(10) 0.0145(9) 0.0083(7) 0.0009(8) C8 0.0285(7) 0.0369(8) 0.0388(8) 0.0020(6) 0.0019(6) -0.0004(6) C5 0.0396(9) 0.0615(12) 0.0348(9) 0.0051(8) 0.0060(7) 0.0099(8) N5 0.0350(6) 0.0254(6) 0.0305(6) -0.0004(5) -0.0021(5) 0.0010(5) N1 0.0272(6) 0.0313(6) 0.0369(7) 0.0004(5) -0.0028(5) 0.0013(5) N3 0.0352(7) 0.0318(6) 0.0365(7) -0.0049(5) -0.0051(5) 0.0061(5) C23 0.0435(9) 0.0244(7) 0.0668(12) -0.0056(7) -0.0063(8) 0.0028(7) N4 0.0314(6) 0.0353(7) 0.0336(7) -0.0014(5) 0.0014(5) 0.0010(5) C19 0.0305(8) 0.0371(8) 0.0450(9) 0.0027(7) -0.0057(6) -0.0030(6) C20 0.0366(9) 0.0333(8) 0.0686(13) -0.0049(8) -0.0109(8) -0.0046(7) C17 0.0273(8) 0.0669(13) 0.0561(12) 0.0026(10) -0.0009(7) 0.0033(8) C18 0.0305(8) 0.0512(11) 0.0588(12) 0.0023(9) -0.0056(7) -0.0070(7) O6 0.1306(17) 0.0597(10) 0.0571(10) -0.0256(8) -0.0550(10) 0.0462(10) C21A 0.0489(15) 0.0349(16) 0.0387(17) 0.0054(12) -0.0044(14) -0.0040(11) O7A 0.103(2) 0.0402(11) 0.0510(13) -0.0019(9) 0.0083(12) -0.0234(11) O8A 0.143(3) 0.0530(16) 0.0397(13) 0.0174(12) -0.0211(16) -0.0411(19) C21B 0.054(4) 0.036(4) 0.045(6) 0.003(4) -0.008(4) -0.005(3) O7B 0.085(6) 0.064(5) 0.171(10) 0.036(5) 0.053(6) 0.007(4) O8B 0.064(4) 0.033(3) 0.092(5) 0.025(3) 0.015(3) 0.007(2) O9 0.0645(12) 0.1089(17) 0.0661(12) -0.0226(11) -0.0141(9) 0.0077(11) O10 0.0633(10) 0.0585(9) 0.0552(9) -0.0023(7) -0.0155(8) 0.0016(8) O11 0.1028(15) 0.0513(9) 0.0537(10) -0.0053(7) -0.0140(9) -0.0148(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' Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _citation_id _citation_doi _citation_year 1 10.1016/j.poly.2023.116730 2024 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1.00 0.00 0.00 0.2460 -1.00 0.00 0.00 0.0950 1.00 -1.00 0.00 0.2270 -1.00 1.00 0.00 0.0920 1.00 1.00 -1.00 0.2480 -1.00 -1.00 1.00 0.0630 -1.00 0.00 1.00 0.0870 1.00 0.00 -1.00 0.2270 1.00 1.00 -2.00 0.1740 -1.00 -1.00 2.00 0.0900 -1.00 0.00 2.00 0.0880 1.00 0.00 -2.00 0.1450 0.00 -1.00 1.00 0.2200 0.00 0.00 1.00 0.2260 0.00 -1.00 -1.00 0.1660 0.00 1.00 1.00 0.2050 0.00 1.00 0.00 0.1490 0.00 -1.00 0.00 0.1810 -1.00 -1.00 0.00 0.1100 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 O1 Sc1 N6 75.95(4) . . ? O1 Sc1 N2 77.99(5) . . ? O1 Sc1 N5 144.40(4) . . ? O1 Sc1 N1 132.04(5) . . ? O1 Sc1 N3 69.36(4) . . ? O1 Sc1 N4 81.77(5) . . ? O3 Sc1 O1 77.08(4) . . ? O3 Sc1 N6 65.89(4) . . ? O3 Sc1 N2 86.37(5) . . ? O3 Sc1 N5 84.77(4) . . ? O3 Sc1 N1 70.67(4) . . ? O3 Sc1 N3 141.60(5) . . ? O3 Sc1 N4 130.72(5) . . ? O5 Sc1 O1 139.35(5) . . ? O5 Sc1 O3 140.05(5) . . ? O5 Sc1 N6 127.33(5) . . ? O5 Sc1 N2 87.22(5) . . ? O5 Sc1 N5 70.60(4) . . ? O5 Sc1 N1 70.79(5) . . ? O5 Sc1 N3 70.00(4) . . ? O5 Sc1 N4 80.40(5) . . ? N2 Sc1 N6 145.37(5) . . ? N5 Sc1 N6 68.70(4) . . ? N5 Sc1 N2 131.55(5) . . ? N5 Sc1 N3 133.62(5) . . ? N1 Sc1 N6 118.86(4) . . ? N1 Sc1 N2 65.66(4) . . ? N1 Sc1 N5 66.46(4) . . ? N1 Sc1 N3 120.24(5) . . ? N1 Sc1 N4 146.04(5) . . ? N3 Sc1 N6 120.65(4) . . ? N3 Sc1 N2 69.17(5) . . ? N4 Sc1 N6 65.99(4) . . ? N4 Sc1 N2 131.64(5) . . ? N4 Sc1 N5 87.54(4) . . ? N4 Sc1 N3 62.64(5) . . ? C1 O1 Sc1 129.25(11) . . ? C25 O3 Sc1 124.65(10) . . ? O1 C1 C2 117.12(14) . . ? O2 C1 O1 124.08(16) . . ? O2 C1 C2 118.77(14) . . ? O5 C14 C13 117.37(15) . . ? O6 C14 O5 124.43(16) . . ? O6 C14 C13 118.16(16) . . ? C14 O5 Sc1 127.75(11) . . ? H9A C9 H9B 107.7 . . ? N6 C9 H9A 108.9 . . ? N6 C9 H9B 108.9 . . ? N6 C9 C8 113.43(13) . . ? C8 C9 H9A 108.9 . . ? C8 C9 H9B 108.9 . . ? H11A C11 H11B 108.1 . . ? C10 C11 H11A 109.6 . . ? C10 C11 H11B 109.6 . . ? N5 C11 H11A 109.6 . . ? N5 C11 H11B 109.6 . . ? N5 C11 C10 110.36(13) . . ? O3 C25 C26 116.93(13) . . ? O4 C25 O3 124.40(15) . . ? O4 C25 C26 118.67(14) . . ? C1 C2 H2A 109.0 . . ? C1 C2 H2B 109.0 . . ? H2A C2 H2B 107.8 . . ? N3 C2 C1 112.71(13) . . ? N3 C2 H2A 109.0 . . ? N3 C2 H2B 109.0 . . ? C5 C4 C3 121.94(16) . . ? N4 C4 C3 115.85(15) . . ? N4 C4 C5 122.05(18) . . ? H12A C12 H12B 108.1 . . ? C15 C12 H12A 109.5 . . ? C15 C12 H12B 109.5 . . ? N5 C12 H12A 109.5 . . ? N5 C12 H12B 109.5 . . ? N5 C12 C15 110.76(13) . . ? C4 C3 H3A 110.0 . . ? C4 C3 H3B 110.0 . . ? H3A C3 H3B 108.4 . . ? N3 C3 C4 108.48(14) . . ? N3 C3 H3A 110.0 . . ? N3 C3 H3B 110.0 . . ? C14 C13 H13A 109.0 . . ? C14 C13 H13B 109.0 . . ? H13A C13 H13B 107.8 . . ? N5 C13 C14 113.08(13) . . ? N5 C13 H13A 109.0 . . ? N5 C13 H13B 109.0 . . ? H22A C22 H22B 107.9 . . ? H22C C22 H22D 105.2 . . ? N2 C22 H22A 109.2 . . ? N2 C22 H22B 109.2 . . ? N2 C22 H22C 103.4 . . ? N2 C22 H22D 103.4 . . ? N2 C22 C21A 112.2(2) . . ? N2 C22 C21B 135.2(4) . . ? C21A C22 H22A 109.2 . . ? C21A C22 H22B 109.2 . . ? C21B C22 H22C 103.4 . . ? C21B C22 H22D 103.4 . . ? C9 N6 Sc1 112.75(10) . . ? C9 N6 C10 110.45(13) . . ? C26 N6 Sc1 103.03(9) . . ? C26 N6 C9 111.60(13) . . ? C26 N6 C10 109.00(13) . . ? C10 N6 Sc1 109.73(9) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? N6 C26 C25 110.67(13) . . ? N6 C26 H26A 109.5 . . ? N6 C26 H26B 109.5 . . ? H26A C26 H26B 108.1 . . ? H24A C24 H24B 108.1 . . ? N3 C24 H24A 109.6 . . ? N3 C24 H24B 109.6 . . ? N3 C24 C23 110.49(15) . . ? C23 C24 H24A 109.6 . . ? C23 C24 H24B 109.6 . . ? C6 C7 H7 120.6 . . ? C6 C7 C8 118.87(18) . . ? C8 C7 H7 120.6 . . ? C15 C16 H16 120.6 . . ? C17 C16 H16 120.6 . . ? C17 C16 C15 118.90(17) . . ? C16 C15 C12 122.13(15) . . ? N1 C15 C12 115.37(13) . . ? N1 C15 C16 122.49(16) . . ? C22 N2 Sc1 106.89(11) . . ? C22 N2 C23 111.98(14) . . ? C22 N2 C20 110.48(15) . . ? C23 N2 Sc1 110.17(10) . . ? C20 N2 Sc1 108.70(10) . . ? C20 N2 C23 108.56(14) . . ? C11 C10 H10A 109.4 . . ? C11 C10 H10B 109.4 . . ? N6 C10 C11 111.15(13) . . ? N6 C10 H10A 109.4 . . ? N6 C10 H10B 109.4 . . ? H10A C10 H10B 108.0 . . ? C7 C6 H6 120.5 . . ? C5 C6 C7 119.04(17) . . ? C5 C6 H6 120.5 . . ? C7 C8 C9 120.96(16) . . ? N4 C8 C9 116.16(14) . . ? N4 C8 C7 122.39(16) . . ? C4 C5 H5 120.4 . . ? C6 C5 C4 119.26(18) . . ? C6 C5 H5 120.4 . . ? C11 N5 Sc1 112.91(9) . . ? C11 N5 C12 109.05(12) . . ? C12 N5 Sc1 107.80(9) . . ? C13 N5 Sc1 108.63(9) . . ? C13 N5 C11 109.79(13) . . ? C13 N5 C12 108.54(13) . . ? C15 N1 Sc1 119.44(10) . . ? C19 N1 Sc1 122.26(11) . . ? C19 N1 C15 118.27(14) . . ? C2 N3 Sc1 108.31(9) . . ? C3 N3 Sc1 109.31(10) . . ? C3 N3 C2 109.57(14) . . ? C24 N3 Sc1 109.48(10) . . ? C24 N3 C2 110.57(13) . . ? C24 N3 C3 109.57(14) . . ? C24 C23 H23A 109.4 . . ? C24 C23 H23B 109.4 . . ? N2 C23 C24 111.06(14) . . ? N2 C23 H23A 109.4 . . ? N2 C23 H23B 109.4 . . ? H23A C23 H23B 108.0 . . ? C4 N4 Sc1 119.01(11) . . ? C8 N4 Sc1 122.86(10) . . ? C8 N4 C4 117.83(14) . . ? N1 C19 C20 115.69(15) . . ? N1 C19 C18 122.18(17) . . ? C18 C19 C20 121.94(16) . . ? N2 C20 C19 111.43(15) . . ? N2 C20 H20A 109.3 . . ? N2 C20 H20B 109.3 . . ? C19 C20 H20A 109.3 . . ? C19 C20 H20B 109.3 . . ? H20A C20 H20B 108.0 . . ? C16 C17 H17 120.5 . . ? C16 C17 C18 118.95(17) . . ? C18 C17 H17 120.5 . . ? C19 C18 H18 120.5 . . ? C17 C18 C19 119.07(18) . . ? C17 C18 H18 120.5 . . ? O7A C21A C22 130.0(3) . . ? O7A C21A O8A 123.3(3) . . ? O8A C21A C22 106.7(3) . . ? C21A O8A H8A 109.5 . . ? O7B C21B C22 125.1(8) . . ? O7B C21B O8B 124.8(9) . . ? O8B C21B C22 109.8(7) . . ? C21B O8B H8B 109.5 . . ? H9C O9 H9D 98(4) . . ? H10C O10 H10D 101(3) . . ? H11C O11 H11D 112(4) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sc1 O1 2.1416(11) . ? Sc1 O3 2.1391(11) . ? Sc1 O5 2.1301(12) . ? Sc1 N6 2.6385(13) . ? Sc1 N2 2.6093(14) . ? Sc1 N5 2.5137(13) . ? Sc1 N1 2.4589(13) . ? Sc1 N3 2.5514(14) . ? Sc1 N4 2.4673(14) . ? O1 C1 1.2671(19) . ? O3 C25 1.2744(19) . ? O4 C25 1.241(2) . ? C1 O2 1.243(2) . ? C1 C2 1.512(2) . ? C14 O5 1.266(2) . ? C14 C13 1.499(2) . ? C14 O6 1.230(2) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 N6 1.471(2) . ? C9 C8 1.499(2) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C10 1.504(2) . ? C11 N5 1.482(2) . ? C25 C26 1.514(2) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C2 N3 1.478(2) . ? C4 C3 1.500(3) . ? C4 C5 1.387(3) . ? C4 N4 1.348(2) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C12 C15 1.499(2) . ? C12 N5 1.487(2) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C3 N3 1.476(2) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 N5 1.480(2) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C22 H22C 0.9700 . ? C22 H22D 0.9700 . ? C22 N2 1.467(3) . ? C22 C21A 1.546(4) . ? C22 C21B 1.526(10) . ? N6 C26 1.469(2) . ? N6 C10 1.480(2) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C24 N3 1.471(2) . ? C24 C23 1.500(3) . ? C7 H7 0.9300 . ? C7 C6 1.380(3) . ? C7 C8 1.387(2) . ? C16 H16 0.9300 . ? C16 C15 1.383(2) . ? C16 C17 1.377(3) . ? C15 N1 1.342(2) . ? N2 C23 1.490(2) . ? N2 C20 1.483(2) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C6 H6 0.9300 . ? C6 C5 1.374(3) . ? C8 N4 1.346(2) . ? C5 H5 0.9300 . ? N1 C19 1.341(2) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C19 C20 1.503(3) . ? C19 C18 1.383(2) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C17 H17 0.9300 . ? C17 C18 1.382(3) . ? C18 H18 0.9300 . ? C21A O7A 1.193(4) . ? C21A O8A 1.323(4) . ? O8A H8A 0.8200 . ? C21B O7B 1.195(11) . ? C21B O8B 1.292(10) . ? O8B H8B 0.8200 . ? O9 H9C 0.832(19) . ? O9 H9D 0.823(19) . ? O10 H10C 0.826(18) . ? O10 H10D 0.815(18) . ? O11 H11C 0.817(18) . ? O11 H11D 0.824(18) . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Sc1 O1 C1 O2 -179.14(12) . . . . ? Sc1 O1 C1 C2 -1.4(2) . . . . ? Sc1 O3 C25 O4 150.49(13) . . . . ? Sc1 O3 C25 C26 -29.38(18) . . . . ? Sc1 N6 C26 C25 33.62(14) . . . . ? Sc1 N6 C10 C11 41.62(15) . . . . ? Sc1 N2 C23 C24 38.57(17) . . . . ? Sc1 N2 C20 C19 44.52(18) . . . . ? Sc1 N1 C19 C20 6.9(2) . . . . ? Sc1 N1 C19 C18 -178.06(14) . . . . ? O1 C1 C2 N3 15.6(2) . . . . ? O3 C25 C26 N6 -11.4(2) . . . . ? O4 C25 C26 N6 168.70(14) . . . . ? C1 C2 N3 Sc1 -19.11(17) . . . . ? C1 C2 N3 C3 -138.27(15) . . . . ? C1 C2 N3 C24 100.85(17) . . . . ? C14 C13 N5 Sc1 -13.96(18) . . . . ? C14 C13 N5 C11 -137.87(16) . . . . ? C14 C13 N5 C12 103.01(17) . . . . ? O5 C14 C13 N5 18.7(2) . . . . ? C9 N6 C26 C25 154.86(13) . . . . ? C9 N6 C10 C11 -83.28(16) . . . . ? C9 C8 N4 Sc1 -22.0(2) . . . . ? C9 C8 N4 C4 164.27(15) . . . . ? O2 C1 C2 N3 -166.50(15) . . . . ? C4 C3 N3 Sc1 -48.91(15) . . . . ? C4 C3 N3 C2 69.64(16) . . . . ? C4 C3 N3 C24 -168.88(14) . . . . ? C12 C15 N1 Sc1 2.04(18) . . . . ? C12 C15 N1 C19 -179.89(15) . . . . ? C3 C4 C5 C6 172.99(17) . . . . ? C3 C4 N4 Sc1 18.29(19) . . . . ? C3 C4 N4 C8 -167.73(15) . . . . ? C13 C14 O5 Sc1 -14.4(2) . . . . ? C22 N2 C23 C24 157.39(15) . . . . ? C22 N2 C20 C19 -72.48(19) . . . . ? N6 C9 C8 C7 -153.68(16) . . . . ? N6 C9 C8 N4 34.2(2) . . . . ? C26 N6 C10 C11 153.76(14) . . . . ? C7 C6 C5 C4 -3.6(3) . . . . ? C7 C8 N4 Sc1 166.00(13) . . . . ? C7 C8 N4 C4 -7.7(2) . . . . ? C16 C15 N1 Sc1 -179.06(13) . . . . ? C16 C15 N1 C19 -1.0(2) . . . . ? C16 C17 C18 C19 0.4(3) . . . . ? C15 C12 N5 Sc1 49.38(14) . . . . ? C15 C12 N5 C11 172.29(13) . . . . ? C15 C12 N5 C13 -68.12(16) . . . . ? C15 C16 C17 C18 2.3(3) . . . . ? C15 N1 C19 C20 -171.12(16) . . . . ? C15 N1 C19 C18 3.9(3) . . . . ? N2 C22 C21A O7A -2.4(5) . . . . ? N2 C22 C21A O8A 175.4(3) . . . . ? N2 C22 C21B O7B 108.0(13) . . . . ? N2 C22 C21B O8B -66.4(10) . . . . ? C10 C11 N5 Sc1 46.88(15) . . . . ? C10 C11 N5 C12 -72.93(16) . . . . ? C10 C11 N5 C13 168.26(14) . . . . ? C10 N6 C26 C25 -82.88(16) . . . . ? C6 C7 C8 C9 -169.39(17) . . . . ? C6 C7 C8 N4 2.2(3) . . . . ? C8 C9 N6 Sc1 -29.23(18) . . . . ? C8 C9 N6 C26 -144.64(15) . . . . ? C8 C9 N6 C10 93.93(17) . . . . ? C8 C7 C6 C5 3.5(3) . . . . ? C5 C4 C3 N3 -153.52(16) . . . . ? C5 C4 N4 Sc1 -166.32(13) . . . . ? C5 C4 N4 C8 7.7(2) . . . . ? N5 C11 C10 N6 -60.40(18) . . . . ? N5 C12 C15 C16 145.42(16) . . . . ? N5 C12 C15 N1 -35.67(19) . . . . ? N1 C19 C20 N2 -36.1(2) . . . . ? N1 C19 C18 C17 -3.7(3) . . . . ? N3 C24 C23 N2 -62.81(19) . . . . ? C23 C24 N3 Sc1 52.10(15) . . . . ? C23 C24 N3 C2 -67.15(18) . . . . ? C23 C24 N3 C3 171.97(14) . . . . ? C23 N2 C20 C19 164.37(16) . . . . ? N4 C4 C3 N3 21.9(2) . . . . ? N4 C4 C5 C6 -2.1(3) . . . . ? C20 N2 C23 C24 -80.36(18) . . . . ? C20 C19 C18 C17 171.07(19) . . . . ? C17 C16 C15 C12 176.69(17) . . . . ? C17 C16 C15 N1 -2.1(3) . . . . ? C18 C19 C20 N2 148.87(18) . . . . ? O6 C14 O5 Sc1 167.93(19) . . . . ? O6 C14 C13 N5 -163.5(2) . . . . ? C21A C22 N2 Sc1 175.79(16) . . . . ? C21A C22 N2 C23 55.0(2) . . . . ? C21A C22 N2 C20 -66.1(2) . . . . ? C21B C22 N2 Sc1 -179.2(5) . . . . ? C21B C22 N2 C23 60.0(5) . . . . ? C21B C22 N2 C20 -61.1(5) . . . . ?