#------------------------------------------------------------------------------ #$Date: 2026-05-01 01:26:44 +0100 (Fri, 01 May 2026) $ #$Revision: 305680 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064397.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_7064397 loop_ _publ_author_name 'Muthusamy, Sengodagounder' 'Hariharan, Selvaraj' _publ_section_title ; A Visible-Light-Promoted C--H Insertion Reaction of Diazoamides with 1,3-Diketones ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D5NJ04942C _journal_year 2026 _chemical_formula_moiety 'C24 H48 N6 O9 Sm, N6 O18 Sm' _chemical_formula_sum 'C24 H48 N12 O27 Sm2' _chemical_formula_weight 1237.44 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_block_doi 10.5517/ccdc.csd.cc2jsjsn _audit_creation_date 2024-03-28 _audit_creation_method ; Olex2 1.5 (compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439) ; _audit_update_record ; 2024-04-10 deposited with the CCDC. 2026-04-29 downloaded from the CCDC. ; _cell_angle_alpha 89.481(3) _cell_angle_beta 89.181(3) _cell_angle_gamma 74.888(3) _cell_formula_units_Z 2 _cell_length_a 11.0524(9) _cell_length_b 13.2206(10) _cell_length_c 15.5292(13) _cell_measurement_reflns_used 9511 _cell_measurement_temperature 100.00 _cell_measurement_theta_max 27.14 _cell_measurement_theta_min 2.79 _cell_volume 2190.4(3) _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 100.00 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8 Quest' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0502 _diffrn_reflns_av_unetI/netI 0.0243 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 92450 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.163 _diffrn_reflns_theta_min 1.909 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.759 _exptl_absorpt_correction_T_max 0.5865 _exptl_absorpt_correction_T_min 0.4324 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1095 before and 0.0722 after correction. The Ratio of minimum to maximum transmission is 0.7373. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.876 _exptl_crystal_description block _exptl_crystal_F_000 1232 _exptl_crystal_recrystallization_method 'Solvent Diffusion' _exptl_crystal_size_max 0.401 _exptl_crystal_size_mid 0.272 _exptl_crystal_size_min 0.146 _refine_diff_density_max 0.611 _refine_diff_density_min -0.671 _refine_diff_density_rms 0.082 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 598 _refine_ls_number_reflns 9688 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.069 _refine_ls_R_factor_all 0.0248 _refine_ls_R_factor_gt 0.0207 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0085P)^2^+4.1401P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0490 _refine_ls_wR_factor_ref 0.0512 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8779 _reflns_number_total 9688 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj04942c3.cif _cod_data_source_block sm_final _cod_database_code 7064397 _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 0.689 _shelx_estimated_absorpt_t_min 0.404 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C22(H22A,H22B), C21(H21A,H21B), C4(H4A,H4B), C14(H14A,H14B), C5(H5A,H5B), C13(H13A,H13B) 2.b Idealised Me refined as rotating group: C24(H24A,H24B,H24C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C25(H25A,H25B,H25C), C11(H11A,H11B,H11C), C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C) ; _shelx_res_file ; TITL sm_final_a.res in P-1 sm_final.res created by SHELXL-2018/3 at 12:47:30 on 15-Sep-2022 REM Old TITL Sm_Final in P-1 REM SHELXT solution in P-1: R1 0.066, Rweak 0.003, Alpha 0.079 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C38 N6 O19 Sm2 CELL 0.71073 11.0524 13.2206 15.5292 89.481 89.181 74.888 ZERR 2 0.0009 0.001 0.0013 0.003 0.003 0.003 LATT 1 SFAC C H N O Sm UNIT 48 96 24 54 4 L.S. 4 PLAN 99 SIZE 0.146 0.272 0.401 TEMP -173.15 CONF list 4 MORE -1 BOND $H fmap 2 acta OMIT -3 -3 2 OMIT -3 1 3 OMIT -3 1 1 OMIT 0 0 2 OMIT 1 1 1 REM REM REM WGHT 0.008500 4.140100 FVAR 0.28695 SM1 5 0.500683 0.696768 0.250599 11.00000 0.01330 0.01636 = 0.01615 0.00108 0.00059 -0.00413 SM2 5 -0.104493 0.776887 0.780805 11.00000 0.01443 0.01597 = 0.01620 -0.00106 0.00046 -0.00371 O19 4 0.226638 0.747839 0.923823 11.00000 0.01896 0.02652 = 0.03024 0.00150 -0.00676 -0.00688 O1 4 0.549671 0.646466 0.103102 11.00000 0.01951 0.02477 = 0.01840 -0.00055 -0.00014 -0.00443 O18 4 -0.268442 0.848036 0.666917 11.00000 0.01796 0.02308 = 0.01963 -0.00130 0.00131 -0.00223 O8 4 0.422419 0.852270 0.156495 11.00000 0.01575 0.01843 = 0.02077 0.00360 -0.00210 -0.00734 O11 4 -0.165257 0.866741 0.928273 11.00000 0.02516 0.01851 = 0.02214 -0.00016 -0.00040 -0.00777 O20 4 0.058583 0.697887 0.894275 11.00000 0.01956 0.01914 = 0.02491 0.00277 -0.00415 -0.00933 O21 4 0.082128 0.842832 0.840864 11.00000 0.02186 0.01746 = 0.02469 0.00340 -0.00319 -0.00675 O12 4 -0.200782 0.714629 0.915412 11.00000 0.02283 0.01944 = 0.02368 -0.00258 0.00286 -0.00766 O3 4 0.646338 0.655838 0.367020 11.00000 0.01623 0.02645 = 0.01855 0.00043 -0.00029 -0.00455 O9 4 0.290487 0.726697 0.198821 11.00000 0.01688 0.01827 = 0.02780 0.00605 -0.00347 -0.00627 O14 4 -0.147611 0.977158 0.770433 11.00000 0.02433 0.02006 = 0.01999 -0.00129 0.00252 -0.00482 O23 4 -0.036343 0.683674 0.633862 11.00000 0.02209 0.03171 = 0.02343 -0.00172 -0.00009 -0.00559 O26 4 -0.240563 0.650736 0.740235 11.00000 0.02015 0.02008 = 0.02978 -0.00088 -0.00254 -0.00424 O16 4 -0.466386 0.922872 0.690807 11.00000 0.01808 0.02841 = 0.03593 0.00047 -0.00418 0.00162 O7 4 0.620760 0.825450 0.244394 11.00000 0.01788 0.01860 = 0.02279 0.00231 -0.00091 -0.00622 O6 4 0.514000 0.512003 0.255272 11.00000 0.02558 0.01805 = 0.02339 0.00114 0.00043 -0.00812 O2 4 0.721216 0.602019 0.213789 11.00000 0.01432 0.02497 = 0.01705 -0.00481 0.00049 -0.00159 O4 4 0.397601 0.817880 0.359268 11.00000 0.02089 0.02532 = 0.02209 0.00038 0.00634 -0.00482 O17 4 -0.340110 0.863903 0.797198 11.00000 0.02189 0.02506 = 0.02053 -0.00208 0.00145 -0.00345 O15 4 -0.027046 0.892276 0.670609 11.00000 0.02459 0.02252 = 0.02661 -0.00175 0.00686 -0.00512 O25 4 -0.172748 0.480608 0.739516 11.00000 0.04739 0.01786 = 0.03323 -0.00227 -0.00529 -0.01449 O27 4 -0.058583 0.576644 0.791116 11.00000 0.01847 0.01986 = 0.02411 -0.00298 -0.00027 -0.00288 N6 3 0.119973 0.812435 0.124295 11.00000 0.01757 0.01682 = 0.02342 0.00084 -0.00273 -0.00491 O22 4 0.155205 0.612755 0.590872 11.00000 0.03520 0.03143 = 0.02928 -0.00593 0.01452 -0.00105 O5 4 0.382976 0.630038 0.368475 11.00000 0.02133 0.02187 = 0.02578 0.00029 0.00665 -0.00788 O10 4 -0.233347 0.794112 1.039014 11.00000 0.03353 0.03643 = 0.01917 -0.00349 0.00750 -0.00847 O24 4 0.117369 0.683028 0.717774 11.00000 0.02258 0.02559 = 0.02692 -0.00270 -0.00059 -0.00606 N10 3 0.125584 0.763114 0.887146 11.00000 0.01659 0.01835 = 0.02014 -0.00173 -0.00005 -0.00507 O13 4 -0.065808 1.062646 0.674647 11.00000 0.03575 0.02607 = 0.03877 0.01015 -0.00453 -0.01410 N1 3 0.660559 0.551103 -0.004986 11.00000 0.02681 0.02011 = 0.01815 -0.00028 0.00062 -0.00849 N7 3 -0.201073 0.791732 0.962641 11.00000 0.01503 0.01989 = 0.02143 -0.00249 0.00206 -0.00406 N9 3 -0.361372 0.880238 0.717189 11.00000 0.01972 0.01566 = 0.02584 -0.00137 -0.00124 -0.00388 N2 3 0.830622 0.676093 0.411540 11.00000 0.01827 0.06223 = 0.02259 -0.01288 0.00103 -0.00982 N5 3 0.678982 0.963640 0.187369 11.00000 0.02150 0.02026 = 0.02171 -0.00385 0.00246 -0.01044 N8 3 -0.079976 0.979479 0.704279 11.00000 0.01905 0.02345 = 0.02333 0.00292 -0.00422 -0.00725 N12 3 -0.158171 0.567527 0.756793 11.00000 0.02392 0.02066 = 0.01935 -0.00084 0.00176 -0.00785 N3 3 0.269429 0.875390 0.473201 11.00000 0.02850 0.02503 = 0.02112 0.00203 0.00641 -0.00106 N11 3 0.080891 0.659120 0.646264 11.00000 0.02566 0.02053 = 0.02507 -0.00036 0.00553 -0.00543 C24 1 0.055672 0.899818 0.068967 11.00000 0.02071 0.02053 = 0.02626 0.00254 -0.00871 -0.00409 AFIX 137 H24A 2 0.024736 0.962820 0.103962 11.00000 -1.50000 H24B 2 -0.015050 0.882209 0.040986 11.00000 -1.50000 H24C 2 0.114347 0.912836 0.024970 11.00000 -1.50000 AFIX 0 N4 3 0.523711 0.359454 0.325022 11.00000 0.02623 0.02041 = 0.02894 0.00568 -0.00724 -0.01078 C22 1 0.314375 0.864280 0.104543 11.00000 0.01639 0.01705 = 0.01786 0.00065 -0.00201 -0.00321 AFIX 23 H22A 2 0.338859 0.840612 0.044999 11.00000 -1.20000 H22B 2 0.265517 0.938554 0.102689 11.00000 -1.20000 AFIX 0 C23 1 0.237941 0.796820 0.146571 11.00000 0.01505 0.01768 = 0.01834 -0.00284 0.00074 -0.00267 C1 1 0.648327 0.586212 0.074781 11.00000 0.02296 0.01442 = 0.01991 -0.00018 0.00155 -0.00846 C2 1 0.776792 0.481637 -0.038782 11.00000 0.04005 0.02040 = 0.01876 -0.00383 0.00599 -0.00458 AFIX 137 H2A 2 0.832231 0.523654 -0.059942 11.00000 -1.50000 H2B 2 0.757378 0.440202 -0.086154 11.00000 -1.50000 H2C 2 0.818569 0.434558 0.007127 11.00000 -1.50000 AFIX 0 C3 1 0.562338 0.592559 -0.067628 11.00000 0.03156 0.03814 = 0.01950 0.00011 -0.00320 -0.01590 AFIX 137 H3A 2 0.484740 0.628058 -0.037287 11.00000 -1.50000 H3B 2 0.547955 0.534867 -0.101729 11.00000 -1.50000 H3C 2 0.588450 0.642553 -0.105877 11.00000 -1.50000 AFIX 0 C6 1 0.760765 0.645246 0.354554 11.00000 0.01782 0.02364 = 0.01769 0.00323 -0.00103 -0.00374 C21 1 0.503347 0.912836 0.125457 11.00000 0.01957 0.01544 = 0.02285 0.00242 0.00255 -0.00736 AFIX 23 H21A 2 0.457438 0.987711 0.120952 11.00000 -1.20000 H21B 2 0.537914 0.888142 0.067966 11.00000 -1.20000 AFIX 0 C15 1 0.483152 0.462406 0.316935 11.00000 0.01971 0.02467 = 0.02243 0.00353 -0.00797 -0.01165 C12 1 0.320845 0.803863 0.415132 11.00000 0.01571 0.02584 = 0.01825 0.00303 0.00012 -0.00065 C18 1 0.607158 0.897874 0.190417 11.00000 0.01555 0.01618 = 0.02010 -0.00496 0.00570 -0.00318 C4 1 0.760097 0.552520 0.133447 11.00000 0.02090 0.01944 = 0.01966 -0.00594 0.00104 -0.00063 AFIX 23 H4A 2 0.784686 0.475383 0.140475 11.00000 -1.20000 H4B 2 0.832442 0.574983 0.109414 11.00000 -1.20000 AFIX 0 C25 1 0.043942 0.748641 0.163760 11.00000 0.01959 0.02604 = 0.04358 0.00829 -0.00205 -0.00779 AFIX 137 H25A 2 -0.009389 0.788806 0.209263 11.00000 -1.50000 H25B 2 0.099010 0.685019 0.188582 11.00000 -1.50000 H25C 2 -0.008748 0.729347 0.119884 11.00000 -1.50000 AFIX 0 C11 1 0.300855 0.975289 0.474220 11.00000 0.06234 0.02501 = 0.03357 -0.00168 0.02046 -0.00780 AFIX 137 H11A 2 0.369164 0.973820 0.432923 11.00000 -1.50000 H11B 2 0.327433 0.988218 0.532118 11.00000 -1.50000 H11C 2 0.227194 1.031308 0.458309 11.00000 -1.50000 AFIX 0 C14 1 0.393943 0.521892 0.384918 11.00000 0.02849 0.02577 = 0.02397 0.00591 -0.00234 -0.01423 AFIX 23 H14A 2 0.311196 0.506557 0.380842 11.00000 -1.20000 H14B 2 0.427468 0.502110 0.443217 11.00000 -1.20000 AFIX 0 C5 1 0.820785 0.599773 0.270713 11.00000 0.01517 0.03067 = 0.02100 -0.00283 -0.00219 -0.00254 AFIX 23 H5A 2 0.875628 0.642086 0.247233 11.00000 -1.20000 H5B 2 0.871838 0.526958 0.279448 11.00000 -1.20000 AFIX 0 C8 1 0.772951 0.731296 0.488748 11.00000 0.03168 0.07877 = 0.03052 -0.02286 0.00211 -0.01432 AFIX 137 H8A 2 0.685906 0.768782 0.476806 11.00000 -1.50000 H8B 2 0.819512 0.781496 0.505783 11.00000 -1.50000 H8C 2 0.774693 0.680697 0.535524 11.00000 -1.50000 AFIX 0 C16 1 0.483030 0.300423 0.394346 11.00000 0.04054 0.02696 = 0.03340 0.00939 -0.00728 -0.01520 AFIX 137 H16A 2 0.471206 0.341594 0.447412 11.00000 -1.50000 H16B 2 0.546820 0.234293 0.403398 11.00000 -1.50000 H16C 2 0.403710 0.285689 0.378844 11.00000 -1.50000 AFIX 0 C19 1 0.663406 1.044612 0.120886 11.00000 0.03171 0.02149 = 0.03174 0.00300 0.00179 -0.01390 AFIX 137 H19A 2 0.669416 1.012179 0.063949 11.00000 -1.50000 H19B 2 0.729226 1.081446 0.126234 11.00000 -1.50000 H19C 2 0.581118 1.094578 0.127839 11.00000 -1.50000 AFIX 0 C20 1 0.769383 0.962271 0.254780 11.00000 0.02588 0.02772 = 0.03261 -0.00409 -0.00268 -0.01381 AFIX 137 H20A 2 0.740098 1.024529 0.290858 11.00000 -1.50000 H20B 2 0.850619 0.962210 0.228617 11.00000 -1.50000 H20C 2 0.778355 0.899152 0.290293 11.00000 -1.50000 AFIX 0 C17 1 0.598585 0.296676 0.256737 11.00000 0.02634 0.02273 = 0.04070 0.00179 -0.00293 -0.00612 AFIX 137 H17A 2 0.550271 0.252928 0.230256 11.00000 -1.50000 H17B 2 0.675524 0.251818 0.281122 11.00000 -1.50000 H17C 2 0.620227 0.343135 0.212991 11.00000 -1.50000 AFIX 0 C10 1 0.168304 0.865216 0.531708 11.00000 0.03112 0.03586 = 0.02977 -0.00008 0.01463 -0.00033 AFIX 137 H10A 2 0.132548 0.809375 0.511416 11.00000 -1.50000 H10B 2 0.102967 0.931529 0.533222 11.00000 -1.50000 H10C 2 0.201650 0.847930 0.589682 11.00000 -1.50000 AFIX 0 C13 1 0.288836 0.698935 0.418082 11.00000 0.02247 0.03208 = 0.03060 -0.00459 0.00902 -0.01007 AFIX 23 H13A 2 0.288849 0.673229 0.478158 11.00000 -1.20000 H13B 2 0.205126 0.705157 0.393355 11.00000 -1.20000 AFIX 0 C7 1 0.966219 0.658968 0.402996 11.00000 0.01989 0.15587 = 0.03399 -0.03074 0.00198 -0.02335 AFIX 137 H7A 2 0.999833 0.600457 0.363732 11.00000 -1.50000 H7B 2 1.004747 0.642478 0.459602 11.00000 -1.50000 H7C 2 0.985068 0.722477 0.379920 11.00000 -1.50000 AFIX 0 HKLF 4 REM sm_final_a.res in P-1 REM wR2 = 0.0512, GooF = S = 1.069, Restrained GooF = 1.069 for all data REM R1 = 0.0207 for 8779 Fo > 4sig(Fo) and 0.0248 for all 9688 data REM 598 parameters refined using 0 restraints END WGHT 0.0085 4.1401 REM Highest difference peak 0.611, deepest hole -0.671, 1-sigma level 0.082 Q1 1 -0.1049 0.7729 0.8386 11.00000 0.05 0.61 Q2 1 -0.0641 0.7614 0.8385 11.00000 0.05 0.54 Q3 1 0.9729 0.5928 0.4155 11.00000 0.05 0.52 Q4 1 0.5374 0.6775 0.3079 11.00000 0.05 0.52 Q5 1 0.4398 0.7209 0.1931 11.00000 0.05 0.51 Q6 1 -0.1183 0.7831 0.7224 11.00000 0.05 0.50 Q7 1 0.5097 0.7008 0.3093 11.00000 0.05 0.49 Q8 1 0.7045 0.7567 0.1901 11.00000 0.05 0.48 Q9 1 0.7024 0.5626 0.1046 11.00000 0.05 0.40 Q10 1 0.5930 0.6683 0.3266 11.00000 0.05 0.39 Q11 1 0.8459 0.6073 0.4176 11.00000 0.05 0.38 Q12 1 -0.1623 0.7271 0.8143 11.00000 0.05 0.37 Q13 1 1.0046 0.6403 0.3506 11.00000 0.05 0.37 Q14 1 -0.1997 0.7803 0.7580 11.00000 0.05 0.36 Q15 1 -0.0513 0.7811 0.1485 11.00000 0.05 0.36 Q16 1 0.4576 0.8772 0.1361 11.00000 0.05 0.36 Q17 1 0.6016 0.7015 0.2678 11.00000 0.05 0.35 Q18 1 0.4610 0.8019 0.1545 11.00000 0.05 0.34 Q19 1 0.2212 0.5848 0.6120 11.00000 0.05 0.34 Q20 1 0.1018 0.8322 0.7217 11.00000 0.05 0.34 Q21 1 0.6756 0.9955 0.1539 11.00000 0.05 0.34 Q22 1 0.5573 0.9026 0.1621 11.00000 0.05 0.33 Q23 1 0.7106 0.5424 0.2241 11.00000 0.05 0.32 Q24 1 0.0873 0.7814 0.1384 11.00000 0.05 0.32 Q25 1 0.4269 0.4830 0.3394 11.00000 0.05 0.32 Q26 1 0.5401 0.7615 0.2389 11.00000 0.05 0.32 Q27 1 0.0945 0.8787 0.4959 11.00000 0.05 0.31 Q28 1 -0.0219 0.7815 0.7794 11.00000 0.05 0.31 Q29 1 0.2903 0.7567 0.4149 11.00000 0.05 0.31 Q30 1 0.3431 0.6430 0.3266 11.00000 0.05 0.31 Q31 1 -0.0454 0.7219 0.7327 11.00000 0.05 0.31 Q32 1 0.7976 0.6228 0.3106 11.00000 0.05 0.31 Q33 1 0.1625 0.8221 0.1521 11.00000 0.05 0.30 Q34 1 0.0893 0.8247 0.8832 11.00000 0.05 0.30 Q35 1 0.4617 0.7409 0.3010 11.00000 0.05 0.30 Q36 1 0.1593 0.9168 0.5829 11.00000 0.05 0.30 Q37 1 0.6619 0.8174 0.2894 11.00000 0.05 0.30 Q38 1 0.8085 1.0062 0.2488 11.00000 0.05 0.30 Q39 1 -0.2898 0.8364 0.6188 11.00000 0.05 0.29 Q40 1 0.2612 0.5562 0.3659 11.00000 0.05 0.29 Q41 1 0.3743 0.8614 0.1422 11.00000 0.05 0.29 Q42 1 0.3872 0.8819 0.3435 11.00000 0.05 0.29 Q43 1 0.2038 0.7447 0.8876 11.00000 0.05 0.29 Q44 1 -0.0385 0.7981 0.7664 11.00000 0.05 0.29 Q45 1 1.0099 0.6171 0.4666 11.00000 0.05 0.29 Q46 1 0.6480 0.8398 0.1925 11.00000 0.05 0.28 Q47 1 0.6179 0.9564 0.1937 11.00000 0.05 0.28 Q48 1 0.1626 0.7920 0.1007 11.00000 0.05 0.28 Q49 1 0.2198 0.8679 0.4885 11.00000 0.05 0.28 Q50 1 0.6553 0.5610 0.0409 11.00000 0.05 0.28 Q51 1 0.1872 0.6457 0.7402 11.00000 0.05 0.27 Q52 1 0.6096 0.5724 -0.0309 11.00000 0.05 0.27 Q53 1 0.5845 0.5989 0.1015 11.00000 0.05 0.27 Q54 1 0.4599 0.8384 0.3605 11.00000 0.05 0.27 Q55 1 0.0029 0.9991 0.6283 11.00000 0.05 0.27 Q56 1 0.7649 0.6002 0.2428 11.00000 0.05 0.27 Q57 1 -0.3274 0.9148 0.8059 11.00000 0.05 0.27 Q58 1 0.4161 0.6253 0.3204 11.00000 0.05 0.27 Q59 1 0.2587 0.8525 0.1431 11.00000 0.05 0.27 Q60 1 0.0069 0.8603 0.7215 11.00000 0.05 0.27 Q61 1 0.8065 0.7019 0.4458 11.00000 0.05 0.27 Q62 1 -0.2221 0.8757 0.6588 11.00000 0.05 0.27 Q63 1 0.4939 0.8313 0.4279 11.00000 0.05 0.26 Q64 1 -0.2193 0.7516 1.1500 11.00000 0.05 0.26 Q65 1 0.4801 0.4092 0.3188 11.00000 0.05 0.26 Q66 1 0.3371 0.6715 0.3754 11.00000 0.05 0.26 Q67 1 0.6972 0.6248 0.2378 11.00000 0.05 0.26 Q68 1 0.4948 0.3328 0.3566 11.00000 0.05 0.25 Q69 1 0.4350 0.6711 0.2638 11.00000 0.05 0.25 Q70 1 0.5975 0.6568 0.0825 11.00000 0.05 0.25 Q71 1 0.0980 0.8425 0.0998 11.00000 0.05 0.25 Q72 1 0.4627 0.5545 0.2462 11.00000 0.05 0.25 Q73 1 0.5008 0.6792 0.0726 11.00000 0.05 0.25 Q74 1 0.3147 0.7060 0.2383 11.00000 0.05 0.25 Q75 1 0.7364 0.9730 0.2099 11.00000 0.05 0.25 Q76 1 -0.0017 0.8650 0.6407 11.00000 0.05 0.25 Q77 1 0.0575 0.7151 0.9613 11.00000 0.05 0.25 Q78 1 -0.1406 0.4246 0.7788 11.00000 0.05 0.25 Q79 1 0.6296 0.7834 0.2353 11.00000 0.05 0.25 Q80 1 -0.1452 0.7974 0.1783 11.00000 0.05 0.25 Q81 1 0.7795 0.4170 -0.0343 11.00000 0.05 0.24 Q82 1 0.3383 0.8390 0.2487 11.00000 0.05 0.24 Q83 1 0.1797 0.7743 0.5575 11.00000 0.05 0.24 Q84 1 0.2247 0.7185 0.9581 11.00000 0.05 0.24 Q85 1 0.5471 0.6603 0.1288 11.00000 0.05 0.24 Q86 1 0.2647 0.8624 0.4342 11.00000 0.05 0.24 Q87 1 0.5341 0.6724 -0.0702 11.00000 0.05 0.24 Q88 1 0.3964 0.7623 0.3271 11.00000 0.05 0.24 Q89 1 0.3952 0.7969 0.3082 11.00000 0.05 0.24 Q90 1 -0.3080 0.9408 0.8718 11.00000 0.05 0.24 Q91 1 0.7217 0.5199 -0.0209 11.00000 0.05 0.24 Q92 1 0.3877 0.5963 0.3689 11.00000 0.05 0.24 Q93 1 -0.2597 0.8511 0.7802 11.00000 0.05 0.24 Q94 1 0.4797 1.0343 0.4921 11.00000 0.05 0.24 Q95 1 0.6067 1.0468 0.0931 11.00000 0.05 0.24 Q96 1 -0.2472 0.6620 0.9195 11.00000 0.05 0.24 Q97 1 0.7053 1.0647 0.1203 11.00000 0.05 0.24 Q98 1 0.2747 0.9151 0.1108 11.00000 0.05 0.23 Q99 1 0.9132 0.5390 0.3809 11.00000 0.05 0.23 ; _shelx_res_checksum 98934 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sm1 Sm 0.50068(2) 0.69677(2) 0.25060(2) 0.01523(4) Uani 1 1 d . . . . . Sm2 Sm -0.10449(2) 0.77689(2) 0.78081(2) 0.01558(4) Uani 1 1 d . . . . . O19 O 0.22664(17) 0.74784(15) 0.92382(12) 0.0250(4) Uani 1 1 d . . . . . O1 O 0.54967(17) 0.64647(14) 0.10310(11) 0.0211(4) Uani 1 1 d . . . . . O18 O -0.26844(16) 0.84804(14) 0.66692(11) 0.0208(4) Uani 1 1 d . . . . . O8 O 0.42242(16) 0.85227(13) 0.15650(11) 0.0178(4) Uani 1 1 d . . . . . O11 O -0.16526(17) 0.86674(14) 0.92827(12) 0.0215(4) Uani 1 1 d . . . . . O20 O 0.05858(17) 0.69789(14) 0.89428(12) 0.0204(4) Uani 1 1 d . . . . . O21 O 0.08213(17) 0.84283(14) 0.84086(12) 0.0210(4) Uani 1 1 d . . . . . O12 O -0.20078(17) 0.71463(14) 0.91541(12) 0.0216(4) Uani 1 1 d . . . . . O3 O 0.64634(16) 0.65584(14) 0.36702(11) 0.0206(4) Uani 1 1 d . . . . . O9 O 0.29049(16) 0.72670(14) 0.19882(12) 0.0207(4) Uani 1 1 d . . . . . O14 O -0.14761(17) 0.97716(14) 0.77043(11) 0.0217(4) Uani 1 1 d . . . . . O23 O -0.03634(18) 0.68367(16) 0.63386(12) 0.0260(4) Uani 1 1 d . . . . . O26 O -0.24056(17) 0.65074(14) 0.74023(12) 0.0235(4) Uani 1 1 d . . . . . O16 O -0.46639(18) 0.92287(16) 0.69081(13) 0.0289(4) Uani 1 1 d . . . . . O7 O 0.62076(16) 0.82545(14) 0.24439(11) 0.0195(4) Uani 1 1 d . . . . . O6 O 0.51400(18) 0.51200(14) 0.25527(12) 0.0219(4) Uani 1 1 d . . . . . O2 O 0.72122(16) 0.60202(14) 0.21379(11) 0.0194(4) Uani 1 1 d . . . . . O4 O 0.39760(17) 0.81788(15) 0.35927(12) 0.0231(4) Uani 1 1 d . . . . . O17 O -0.34011(17) 0.86390(15) 0.79720(12) 0.0230(4) Uani 1 1 d . . . . . O15 O -0.02705(18) 0.89228(15) 0.67061(12) 0.0248(4) Uani 1 1 d . . . . . O25 O -0.1727(2) 0.48061(15) 0.73952(13) 0.0316(5) Uani 1 1 d . . . . . O27 O -0.05858(17) 0.57664(14) 0.79112(12) 0.0212(4) Uani 1 1 d . . . . . N6 N 0.1200(2) 0.81243(16) 0.12429(14) 0.0192(4) Uani 1 1 d . . . . . O22 O 0.1552(2) 0.61275(16) 0.59087(13) 0.0335(5) Uani 1 1 d . . . . . O5 O 0.38298(17) 0.63004(14) 0.36847(12) 0.0226(4) Uani 1 1 d . . . . . O10 O -0.2333(2) 0.79411(16) 1.03901(12) 0.0299(4) Uani 1 1 d . . . . . O24 O 0.11737(18) 0.68303(15) 0.71777(12) 0.0251(4) Uani 1 1 d . . . . . N10 N 0.12558(19) 0.76311(16) 0.88715(13) 0.0183(4) Uani 1 1 d . . . . . O13 O -0.0658(2) 1.06265(16) 0.67465(14) 0.0324(5) Uani 1 1 d . . . . . N1 N 0.6606(2) 0.55110(17) -0.00499(14) 0.0213(4) Uani 1 1 d . . . . . N7 N -0.20107(19) 0.79173(17) 0.96264(14) 0.0189(4) Uani 1 1 d . . . . . N9 N -0.3614(2) 0.88024(16) 0.71719(14) 0.0205(4) Uani 1 1 d . . . . . N2 N 0.8306(2) 0.6761(2) 0.41154(16) 0.0344(6) Uani 1 1 d . . . . . N5 N 0.6790(2) 0.96364(17) 0.18737(14) 0.0202(4) Uani 1 1 d . . . . . N8 N -0.0800(2) 0.97948(17) 0.70428(14) 0.0216(5) Uani 1 1 d . . . . . N12 N -0.1582(2) 0.56753(17) 0.75679(14) 0.0209(4) Uani 1 1 d . . . . . N3 N 0.2694(2) 0.87539(18) 0.47320(15) 0.0261(5) Uani 1 1 d . . . . . N11 N 0.0809(2) 0.65912(17) 0.64626(15) 0.0239(5) Uani 1 1 d . . . . . C24 C 0.0557(2) 0.8998(2) 0.06897(17) 0.0227(5) Uani 1 1 d . . . . . H24A H 0.024736 0.962820 0.103962 0.034 Uiso 1 1 calc R U . . . H24B H -0.015050 0.882209 0.040986 0.034 Uiso 1 1 calc R U . . . H24C H 0.114347 0.912836 0.024970 0.034 Uiso 1 1 calc R U . . . N4 N 0.5237(2) 0.35945(17) 0.32502(15) 0.0243(5) Uani 1 1 d . . . . . C22 C 0.3144(2) 0.86428(19) 0.10454(16) 0.0173(5) Uani 1 1 d . . . . . H22A H 0.338859 0.840612 0.044999 0.021 Uiso 1 1 calc R U . . . H22B H 0.265517 0.938554 0.102689 0.021 Uiso 1 1 calc R U . . . C23 C 0.2379(2) 0.79682(19) 0.14657(16) 0.0173(5) Uani 1 1 d . . . . . C1 C 0.6483(2) 0.58621(19) 0.07478(16) 0.0184(5) Uani 1 1 d . . . . . C2 C 0.7768(3) 0.4816(2) -0.03878(17) 0.0271(6) Uani 1 1 d . . . . . H2A H 0.832231 0.523654 -0.059942 0.041 Uiso 1 1 calc R U . . . H2B H 0.757378 0.440202 -0.086154 0.041 Uiso 1 1 calc R U . . . H2C H 0.818569 0.434558 0.007127 0.041 Uiso 1 1 calc R U . . . C3 C 0.5623(3) 0.5926(2) -0.06763(18) 0.0284(6) Uani 1 1 d . . . . . H3A H 0.484740 0.628058 -0.037287 0.043 Uiso 1 1 calc R U . . . H3B H 0.547955 0.534867 -0.101729 0.043 Uiso 1 1 calc R U . . . H3C H 0.588450 0.642553 -0.105877 0.043 Uiso 1 1 calc R U . . . C6 C 0.7608(2) 0.6452(2) 0.35455(16) 0.0200(5) Uani 1 1 d . . . . . C21 C 0.5033(2) 0.91284(19) 0.12546(16) 0.0188(5) Uani 1 1 d . . . . . H21A H 0.457438 0.987711 0.120952 0.023 Uiso 1 1 calc R U . . . H21B H 0.537914 0.888142 0.067966 0.023 Uiso 1 1 calc R U . . . C15 C 0.4832(2) 0.4624(2) 0.31693(17) 0.0211(5) Uani 1 1 d . . . . . C12 C 0.3208(2) 0.8039(2) 0.41513(16) 0.0208(5) Uani 1 1 d . . . . . C18 C 0.6072(2) 0.89787(19) 0.19042(16) 0.0175(5) Uani 1 1 d . . . . . C4 C 0.7601(2) 0.5525(2) 0.13345(16) 0.0208(5) Uani 1 1 d . . . . . H4A H 0.784686 0.475383 0.140475 0.025 Uiso 1 1 calc R U . . . H4B H 0.832442 0.574983 0.109414 0.025 Uiso 1 1 calc R U . . . C25 C 0.0439(3) 0.7486(2) 0.1638(2) 0.0294(6) Uani 1 1 d . . . . . H25A H -0.009389 0.788806 0.209263 0.044 Uiso 1 1 calc R U . . . H25B H 0.099010 0.685019 0.188582 0.044 Uiso 1 1 calc R U . . . H25C H -0.008748 0.729347 0.119884 0.044 Uiso 1 1 calc R U . . . C11 C 0.3009(4) 0.9753(2) 0.4742(2) 0.0412(8) Uani 1 1 d . . . . . H11A H 0.369164 0.973820 0.432923 0.062 Uiso 1 1 calc R U . . . H11B H 0.327433 0.988218 0.532118 0.062 Uiso 1 1 calc R U . . . H11C H 0.227194 1.031308 0.458309 0.062 Uiso 1 1 calc R U . . . C14 C 0.3939(3) 0.5219(2) 0.38492(18) 0.0248(6) Uani 1 1 d . . . . . H14A H 0.311196 0.506557 0.380842 0.030 Uiso 1 1 calc R U . . . H14B H 0.427468 0.502110 0.443217 0.030 Uiso 1 1 calc R U . . . C5 C 0.8208(2) 0.5998(2) 0.27071(17) 0.0229(5) Uani 1 1 d . . . . . H5A H 0.875628 0.642086 0.247233 0.027 Uiso 1 1 calc R U . . . H5B H 0.871838 0.526958 0.279448 0.027 Uiso 1 1 calc R U . . . C8 C 0.7730(3) 0.7313(3) 0.4887(2) 0.0469(9) Uani 1 1 d . . . . . H8A H 0.685906 0.768782 0.476806 0.070 Uiso 1 1 calc R U . . . H8B H 0.819512 0.781496 0.505783 0.070 Uiso 1 1 calc R U . . . H8C H 0.774693 0.680697 0.535524 0.070 Uiso 1 1 calc R U . . . C16 C 0.4830(3) 0.3004(2) 0.3943(2) 0.0324(7) Uani 1 1 d . . . . . H16A H 0.471206 0.341594 0.447412 0.049 Uiso 1 1 calc R U . . . H16B H 0.546820 0.234293 0.403398 0.049 Uiso 1 1 calc R U . . . H16C H 0.403710 0.285689 0.378844 0.049 Uiso 1 1 calc R U . . . C19 C 0.6634(3) 1.0446(2) 0.12089(19) 0.0271(6) Uani 1 1 d . . . . . H19A H 0.669416 1.012179 0.063949 0.041 Uiso 1 1 calc R U . . . H19B H 0.729226 1.081446 0.126234 0.041 Uiso 1 1 calc R U . . . H19C H 0.581118 1.094578 0.127839 0.041 Uiso 1 1 calc R U . . . C20 C 0.7694(3) 0.9623(2) 0.25478(19) 0.0274(6) Uani 1 1 d . . . . . H20A H 0.740098 1.024529 0.290858 0.041 Uiso 1 1 calc R U . . . H20B H 0.850619 0.962210 0.228617 0.041 Uiso 1 1 calc R U . . . H20C H 0.778355 0.899152 0.290293 0.041 Uiso 1 1 calc R U . . . C17 C 0.5986(3) 0.2967(2) 0.2567(2) 0.0300(6) Uani 1 1 d . . . . . H17A H 0.550271 0.252928 0.230256 0.045 Uiso 1 1 calc R U . . . H17B H 0.675524 0.251818 0.281122 0.045 Uiso 1 1 calc R U . . . H17C H 0.620227 0.343135 0.212991 0.045 Uiso 1 1 calc R U . . . C10 C 0.1683(3) 0.8652(3) 0.5317(2) 0.0340(7) Uani 1 1 d . . . . . H10A H 0.132548 0.809375 0.511416 0.051 Uiso 1 1 calc R U . . . H10B H 0.102967 0.931529 0.533222 0.051 Uiso 1 1 calc R U . . . H10C H 0.201650 0.847930 0.589682 0.051 Uiso 1 1 calc R U . . . C13 C 0.2888(3) 0.6989(2) 0.41808(19) 0.0279(6) Uani 1 1 d . . . . . H13A H 0.288849 0.673229 0.478158 0.033 Uiso 1 1 calc R U . . . H13B H 0.205126 0.705157 0.393355 0.033 Uiso 1 1 calc R U . . . C7 C 0.9662(3) 0.6590(5) 0.4030(2) 0.0697(15) Uani 1 1 d . . . . . H7A H 0.999833 0.600457 0.363732 0.104 Uiso 1 1 calc R U . . . H7B H 1.004747 0.642478 0.459602 0.104 Uiso 1 1 calc R U . . . H7C H 0.985068 0.722477 0.379920 0.104 Uiso 1 1 calc R 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 Sm1 0.01330(6) 0.01636(6) 0.01615(6) 0.00108(5) 0.00059(5) -0.00413(5) Sm2 0.01443(6) 0.01597(6) 0.01620(6) -0.00106(5) 0.00046(5) -0.00371(5) O19 0.0190(9) 0.0265(10) 0.0302(10) 0.0015(8) -0.0068(8) -0.0069(8) O1 0.0195(9) 0.0248(9) 0.0184(9) -0.0006(7) -0.0001(7) -0.0044(7) O18 0.0180(9) 0.0231(9) 0.0196(9) -0.0013(7) 0.0013(7) -0.0022(7) O8 0.0157(8) 0.0184(9) 0.0208(9) 0.0036(7) -0.0021(7) -0.0073(7) O11 0.0252(10) 0.0185(9) 0.0221(9) -0.0002(7) -0.0004(7) -0.0078(7) O20 0.0196(9) 0.0191(9) 0.0249(9) 0.0028(7) -0.0042(7) -0.0093(7) O21 0.0219(9) 0.0175(9) 0.0247(9) 0.0034(7) -0.0032(7) -0.0067(7) O12 0.0228(9) 0.0194(9) 0.0237(9) -0.0026(7) 0.0029(7) -0.0077(7) O3 0.0162(9) 0.0265(10) 0.0186(9) 0.0004(7) -0.0003(7) -0.0045(7) O9 0.0169(9) 0.0183(9) 0.0278(10) 0.0060(7) -0.0035(7) -0.0063(7) O14 0.0243(10) 0.0201(9) 0.0200(9) -0.0013(7) 0.0025(7) -0.0048(7) O23 0.0221(10) 0.0317(11) 0.0234(10) -0.0017(8) -0.0001(8) -0.0056(8) O26 0.0202(9) 0.0201(9) 0.0298(10) -0.0009(8) -0.0025(8) -0.0042(7) O16 0.0181(10) 0.0284(10) 0.0359(11) 0.0005(9) -0.0042(8) 0.0016(8) O7 0.0179(9) 0.0186(9) 0.0228(9) 0.0023(7) -0.0009(7) -0.0062(7) O6 0.0256(10) 0.0180(9) 0.0234(9) 0.0011(7) 0.0004(8) -0.0081(7) O2 0.0143(8) 0.0250(9) 0.0171(8) -0.0048(7) 0.0005(7) -0.0016(7) O4 0.0209(9) 0.0253(10) 0.0221(9) 0.0004(7) 0.0063(7) -0.0048(8) O17 0.0219(9) 0.0251(10) 0.0205(9) -0.0021(7) 0.0014(7) -0.0035(8) O15 0.0246(10) 0.0225(10) 0.0266(10) -0.0017(8) 0.0069(8) -0.0051(8) O25 0.0474(13) 0.0179(9) 0.0332(11) -0.0023(8) -0.0053(10) -0.0145(9) O27 0.0185(9) 0.0199(9) 0.0241(9) -0.0030(7) -0.0003(7) -0.0029(7) N6 0.0176(10) 0.0168(10) 0.0234(11) 0.0008(8) -0.0027(8) -0.0049(8) O22 0.0352(12) 0.0314(11) 0.0293(11) -0.0059(9) 0.0145(9) -0.0010(9) O5 0.0213(9) 0.0219(9) 0.0258(10) 0.0003(7) 0.0066(8) -0.0079(8) O10 0.0335(11) 0.0364(11) 0.0192(9) -0.0035(8) 0.0075(8) -0.0085(9) O24 0.0226(10) 0.0256(10) 0.0269(10) -0.0027(8) -0.0006(8) -0.0061(8) N10 0.0166(10) 0.0183(10) 0.0201(10) -0.0017(8) -0.0001(8) -0.0051(8) O13 0.0358(12) 0.0261(11) 0.0388(12) 0.0102(9) -0.0045(9) -0.0141(9) N1 0.0268(12) 0.0201(11) 0.0181(10) -0.0003(8) 0.0006(9) -0.0085(9) N7 0.0150(10) 0.0199(11) 0.0214(11) -0.0025(8) 0.0021(8) -0.0041(8) N9 0.0197(11) 0.0157(10) 0.0258(11) -0.0014(8) -0.0012(9) -0.0039(8) N2 0.0183(12) 0.0622(18) 0.0226(12) -0.0129(12) 0.0010(9) -0.0098(12) N5 0.0215(11) 0.0203(11) 0.0217(11) -0.0038(9) 0.0025(9) -0.0104(9) N8 0.0190(11) 0.0235(11) 0.0233(11) 0.0029(9) -0.0042(9) -0.0073(9) N12 0.0239(11) 0.0207(11) 0.0194(11) -0.0008(8) 0.0018(9) -0.0078(9) N3 0.0285(13) 0.0250(12) 0.0211(11) 0.0020(9) 0.0064(9) -0.0011(10) N11 0.0257(12) 0.0205(11) 0.0251(12) -0.0004(9) 0.0055(9) -0.0054(9) C24 0.0207(13) 0.0205(13) 0.0263(13) 0.0025(10) -0.0087(10) -0.0041(10) N4 0.0262(12) 0.0204(11) 0.0289(12) 0.0057(9) -0.0072(10) -0.0108(9) C22 0.0164(12) 0.0170(12) 0.0179(12) 0.0006(9) -0.0020(9) -0.0032(9) C23 0.0151(12) 0.0177(12) 0.0183(12) -0.0028(9) 0.0007(9) -0.0027(9) C1 0.0230(13) 0.0144(11) 0.0199(12) -0.0002(9) 0.0016(10) -0.0085(10) C2 0.0401(17) 0.0204(13) 0.0188(13) -0.0038(10) 0.0060(12) -0.0046(12) C3 0.0316(15) 0.0381(16) 0.0195(13) 0.0001(11) -0.0032(11) -0.0159(13) C6 0.0178(12) 0.0236(13) 0.0177(12) 0.0032(10) -0.0010(10) -0.0037(10) C21 0.0196(12) 0.0154(12) 0.0228(12) 0.0024(9) 0.0026(10) -0.0074(10) C15 0.0197(12) 0.0247(13) 0.0224(13) 0.0035(10) -0.0080(10) -0.0116(10) C12 0.0157(12) 0.0258(13) 0.0182(12) 0.0030(10) 0.0001(10) -0.0006(10) C18 0.0156(12) 0.0162(12) 0.0201(12) -0.0050(9) 0.0057(9) -0.0032(9) C4 0.0209(13) 0.0194(12) 0.0197(12) -0.0059(10) 0.0010(10) -0.0006(10) C25 0.0196(13) 0.0260(14) 0.0436(17) 0.0083(12) -0.0020(12) -0.0078(11) C11 0.062(2) 0.0250(15) 0.0336(17) -0.0017(13) 0.0205(16) -0.0078(15) C14 0.0285(14) 0.0258(14) 0.0240(13) 0.0059(11) -0.0023(11) -0.0142(11) C5 0.0152(12) 0.0307(14) 0.0210(13) -0.0028(11) -0.0022(10) -0.0025(11) C8 0.0317(17) 0.079(3) 0.0305(17) -0.0229(17) 0.0021(14) -0.0143(18) C16 0.0405(17) 0.0270(15) 0.0334(16) 0.0094(12) -0.0073(13) -0.0152(13) C19 0.0317(15) 0.0215(13) 0.0317(15) 0.0030(11) 0.0018(12) -0.0139(12) C20 0.0259(14) 0.0277(14) 0.0326(15) -0.0041(12) -0.0027(12) -0.0138(12) C17 0.0263(15) 0.0227(14) 0.0407(17) 0.0018(12) -0.0029(12) -0.0061(11) C10 0.0311(16) 0.0359(17) 0.0298(15) -0.0001(13) 0.0146(13) -0.0003(13) C13 0.0225(14) 0.0321(15) 0.0306(15) -0.0046(12) 0.0090(11) -0.0101(12) C7 0.0199(17) 0.156(5) 0.0340(19) -0.031(2) 0.0020(14) -0.023(2) 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' Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _citation_id _citation_doi _citation_year 1 10.1021/acs.cgd.4c00869 2024 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 Sm1 O8 71.10(6) . . ? O1 Sm1 O7 92.57(6) . . ? O1 Sm1 O6 77.91(6) . . ? O1 Sm1 O2 62.09(6) . . ? O1 Sm1 O5 133.26(6) . . ? O8 Sm1 O2 111.78(6) . . ? O8 Sm1 O5 127.63(6) . . ? O3 Sm1 O1 124.89(6) . . ? O3 Sm1 O8 134.49(6) . . ? O3 Sm1 O9 149.77(6) . . ? O3 Sm1 O7 73.69(6) . . ? O3 Sm1 O6 83.95(6) . . ? O3 Sm1 O2 62.86(6) . . ? O3 Sm1 O5 75.70(6) . . ? O9 Sm1 O1 81.58(6) . . ? O9 Sm1 O8 63.06(6) . . ? O9 Sm1 O7 124.08(6) . . ? O9 Sm1 O6 88.60(6) . . ? O9 Sm1 O2 141.55(6) . . ? O9 Sm1 O5 74.95(6) . . ? O7 Sm1 O8 62.53(6) . . ? O7 Sm1 O2 72.77(6) . . ? O7 Sm1 O5 134.01(6) . . ? O6 Sm1 O8 140.20(6) . . ? O6 Sm1 O7 144.59(6) . . ? O6 Sm1 O2 72.66(6) . . ? O6 Sm1 O5 61.91(6) . . ? O2 Sm1 O5 120.58(6) . . ? O4 Sm1 O1 152.48(6) . . ? O4 Sm1 O8 81.77(6) . . ? O4 Sm1 O3 77.87(6) . . ? O4 Sm1 O9 82.14(6) . . ? O4 Sm1 O7 78.49(6) . . ? O4 Sm1 O6 123.67(6) . . ? O4 Sm1 O2 136.21(6) . . ? O4 Sm1 O5 62.02(6) . . ? O18 Sm2 O11 112.17(6) . . ? O18 Sm2 O20 177.61(6) . . ? O18 Sm2 O21 133.02(6) . . ? O18 Sm2 O12 111.76(6) . . ? O18 Sm2 O14 69.92(6) . . ? O18 Sm2 O23 69.55(6) . . ? O18 Sm2 O26 65.35(6) . . ? O18 Sm2 O17 49.85(6) . . ? O18 Sm2 O15 68.57(6) . . ? O18 Sm2 O27 110.55(6) . . ? O18 Sm2 O24 114.04(6) . . ? O11 Sm2 O21 69.68(6) . . ? O11 Sm2 O23 178.24(6) . . ? O11 Sm2 O26 113.34(6) . . ? O11 Sm2 O24 129.67(6) . . ? O20 Sm2 O11 69.03(6) . . ? O20 Sm2 O21 49.21(5) . . ? O20 Sm2 O12 67.28(6) . . ? O20 Sm2 O14 112.46(6) . . ? O20 Sm2 O23 109.26(6) . . ? O20 Sm2 O26 112.32(6) . . ? O20 Sm2 O17 130.29(6) . . ? O20 Sm2 O15 113.05(6) . . ? O20 Sm2 O27 67.07(6) . . ? O20 Sm2 O24 65.60(6) . . ? O12 Sm2 O11 49.61(6) . . ? O12 Sm2 O21 103.70(6) . . ? O12 Sm2 O14 113.33(6) . . ? O12 Sm2 O23 130.40(6) . . ? O12 Sm2 O26 69.09(6) . . ? O12 Sm2 O17 67.30(6) . . ? O12 Sm2 O15 162.51(6) . . ? O12 Sm2 O27 67.04(6) . . ? O12 Sm2 O24 123.93(6) . . ? O14 Sm2 O11 67.68(6) . . ? O14 Sm2 O21 68.24(6) . . ? O14 Sm2 O23 113.01(6) . . ? O14 Sm2 O26 131.46(6) . . ? O14 Sm2 O24 111.51(6) . . ? O23 Sm2 O21 108.96(6) . . ? O23 Sm2 O24 48.62(6) . . ? O26 Sm2 O21 160.24(6) . . ? O26 Sm2 O23 67.53(6) . . ? O26 Sm2 O24 103.19(6) . . ? O17 Sm2 O11 66.69(6) . . ? O17 Sm2 O21 127.67(6) . . ? O17 Sm2 O14 69.46(6) . . ? O17 Sm2 O23 115.04(6) . . ? O17 Sm2 O26 67.83(6) . . ? O17 Sm2 O24 163.35(6) . . ? O15 Sm2 O11 113.30(6) . . ? O15 Sm2 O21 68.44(6) . . ? O15 Sm2 O14 49.56(6) . . ? O15 Sm2 O23 66.82(6) . . ? O15 Sm2 O26 123.37(6) . . ? O15 Sm2 O17 104.38(6) . . ? O15 Sm2 O27 130.03(6) . . ? O15 Sm2 O24 68.06(6) . . ? O27 Sm2 O11 112.45(6) . . ? O27 Sm2 O21 111.14(6) . . ? O27 Sm2 O14 179.31(6) . . ? O27 Sm2 O23 66.84(6) . . ? O27 Sm2 O26 49.17(6) . . ? O27 Sm2 O17 111.22(6) . . ? O27 Sm2 O24 67.86(6) . . ? O24 Sm2 O21 64.73(6) . . ? C1 O1 Sm1 127.00(16) . . ? N9 O18 Sm2 97.74(14) . . ? C22 O8 Sm1 122.12(14) . . ? C21 O8 Sm1 121.42(14) . . ? C21 O8 C22 112.40(18) . . ? N7 O11 Sm2 95.73(13) . . ? N10 O20 Sm2 98.34(13) . . ? N10 O21 Sm2 95.36(13) . . ? N7 O12 Sm2 97.45(14) . . ? C6 O3 Sm1 121.18(16) . . ? C23 O9 Sm1 125.99(16) . . ? N8 O14 Sm2 96.76(14) . . ? N11 O23 Sm2 97.31(14) . . ? N12 O26 Sm2 95.72(14) . . ? C18 O7 Sm1 125.40(16) . . ? C15 O6 Sm1 126.59(17) . . ? C4 O2 Sm1 124.23(14) . . ? C5 O2 Sm1 121.57(14) . . ? C5 O2 C4 114.06(19) . . ? C12 O4 Sm1 127.10(17) . . ? N9 O17 Sm2 96.32(14) . . ? N8 O15 Sm2 97.05(14) . . ? N12 O27 Sm2 97.53(14) . . ? C23 N6 C24 122.8(2) . . ? C23 N6 C25 119.5(2) . . ? C25 N6 C24 117.3(2) . . ? C14 O5 Sm1 123.97(15) . . ? C13 O5 Sm1 121.49(16) . . ? C13 O5 C14 114.2(2) . . ? N11 O24 Sm2 96.98(14) . . ? O19 N10 O20 121.1(2) . . ? O19 N10 O21 122.6(2) . . ? O21 N10 O20 116.3(2) . . ? C1 N1 C2 123.0(2) . . ? C1 N1 C3 120.2(2) . . ? C3 N1 C2 116.3(2) . . ? O11 N7 Sm2 59.30(12) . . ? O12 N7 Sm2 57.88(12) . . ? O12 N7 O11 117.1(2) . . ? O10 N7 Sm2 175.91(17) . . ? O10 N7 O11 121.3(2) . . ? O10 N7 O12 121.7(2) . . ? O18 N9 Sm2 57.46(12) . . ? O18 N9 O17 116.1(2) . . ? O16 N9 Sm2 179.7(2) . . ? O16 N9 O18 122.3(2) . . ? O16 N9 O17 121.6(2) . . ? O17 N9 Sm2 58.62(12) . . ? C6 N2 C8 120.0(2) . . ? C6 N2 C7 124.0(3) . . ? C8 N2 C7 116.0(3) . . ? C18 N5 C19 121.4(2) . . ? C18 N5 C20 120.3(2) . . ? C20 N5 C19 118.1(2) . . ? O14 N8 Sm2 58.40(12) . . ? O15 N8 Sm2 58.21(12) . . ? O15 N8 O14 116.6(2) . . ? O13 N8 Sm2 177.52(18) . . ? O13 N8 O14 121.7(2) . . ? O13 N8 O15 121.7(2) . . ? O26 N12 O27 117.1(2) . . ? O25 N12 O26 121.8(2) . . ? O25 N12 O27 121.1(2) . . ? C12 N3 C11 120.4(2) . . ? C12 N3 C10 123.1(3) . . ? C11 N3 C10 116.1(2) . . ? O22 N11 O23 121.2(2) . . ? O22 N11 O24 121.8(2) . . ? O24 N11 O23 117.1(2) . . ? N6 C24 H24A 109.5 . . ? N6 C24 H24B 109.5 . . ? N6 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C15 N4 C16 123.2(3) . . ? C15 N4 C17 120.6(2) . . ? C16 N4 C17 115.6(2) . . ? O8 C22 H22A 110.6 . . ? O8 C22 H22B 110.6 . . ? O8 C22 C23 105.83(19) . . ? H22A C22 H22B 108.7 . . ? C23 C22 H22A 110.6 . . ? C23 C22 H22B 110.6 . . ? O9 C23 N6 122.9(2) . . ? O9 C23 C22 118.9(2) . . ? N6 C23 C22 118.2(2) . . ? O1 C1 N1 122.8(2) . . ? O1 C1 C4 119.1(2) . . ? N1 C1 C4 118.0(2) . . ? N1 C2 H2A 109.5 . . ? N1 C2 H2B 109.5 . . ? N1 C2 H2C 109.5 . . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? N1 C3 H3A 109.5 . . ? N1 C3 H3B 109.5 . . ? N1 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? O3 C6 N2 121.8(2) . . ? O3 C6 C5 119.6(2) . . ? N2 C6 C5 118.6(2) . . ? O8 C21 H21A 110.6 . . ? O8 C21 H21B 110.6 . . ? O8 C21 C18 105.86(19) . . ? H21A C21 H21B 108.7 . . ? C18 C21 H21A 110.6 . . ? C18 C21 H21B 110.6 . . ? O6 C15 N4 122.9(3) . . ? O6 C15 C14 118.9(2) . . ? N4 C15 C14 118.2(2) . . ? O4 C12 N3 122.7(3) . . ? O4 C12 C13 118.5(2) . . ? N3 C12 C13 118.8(2) . . ? O7 C18 N5 123.1(2) . . ? O7 C18 C21 119.2(2) . . ? N5 C18 C21 117.7(2) . . ? O2 C4 C1 106.0(2) . . ? O2 C4 H4A 110.5 . . ? O2 C4 H4B 110.5 . . ? C1 C4 H4A 110.5 . . ? C1 C4 H4B 110.5 . . ? H4A C4 H4B 108.7 . . ? N6 C25 H25A 109.5 . . ? N6 C25 H25B 109.5 . . ? N6 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N3 C11 H11A 109.5 . . ? N3 C11 H11B 109.5 . . ? N3 C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? O5 C14 C15 106.1(2) . . ? O5 C14 H14A 110.5 . . ? O5 C14 H14B 110.5 . . ? C15 C14 H14A 110.5 . . ? C15 C14 H14B 110.5 . . ? H14A C14 H14B 108.7 . . ? O2 C5 C6 106.2(2) . . ? O2 C5 H5A 110.5 . . ? O2 C5 H5B 110.5 . . ? C6 C5 H5A 110.5 . . ? C6 C5 H5B 110.5 . . ? H5A C5 H5B 108.7 . . ? N2 C8 H8A 109.5 . . ? N2 C8 H8B 109.5 . . ? N2 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N4 C16 H16A 109.5 . . ? N4 C16 H16B 109.5 . . ? N4 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? N5 C19 H19A 109.5 . . ? N5 C19 H19B 109.5 . . ? N5 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N5 C20 H20A 109.5 . . ? N5 C20 H20B 109.5 . . ? N5 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N4 C17 H17A 109.5 . . ? N4 C17 H17B 109.5 . . ? N4 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? N3 C10 H10A 109.5 . . ? N3 C10 H10B 109.5 . . ? N3 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? O5 C13 C12 105.7(2) . . ? O5 C13 H13A 110.6 . . ? O5 C13 H13B 110.6 . . ? C12 C13 H13A 110.6 . . ? C12 C13 H13B 110.6 . . ? H13A C13 H13B 108.7 . . ? N2 C7 H7A 109.5 . . ? N2 C7 H7B 109.5 . . ? N2 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? 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 Sm1 O1 2.4055(18) . ? Sm1 O8 2.4829(17) . ? Sm1 O3 2.4009(17) . ? Sm1 O9 2.4018(17) . ? Sm1 O7 2.4157(17) . ? Sm1 O6 2.4090(18) . ? Sm1 O2 2.4936(17) . ? Sm1 O4 2.3984(18) . ? Sm1 O5 2.5145(18) . ? Sm2 O18 2.5434(18) . ? Sm2 O11 2.5876(18) . ? Sm2 O20 2.5535(18) . ? Sm2 O21 2.6252(18) . ? Sm2 O12 2.5576(18) . ? Sm2 O14 2.5690(18) . ? Sm2 O23 2.6098(19) . ? Sm2 O26 2.6065(19) . ? Sm2 O17 2.5679(19) . ? Sm2 O15 2.5652(19) . ? Sm2 O27 2.5663(18) . ? Sm2 O24 2.6225(19) . ? O19 N10 1.229(3) . ? O1 C1 1.248(3) . ? O18 N9 1.265(3) . ? O8 C22 1.424(3) . ? O8 C21 1.424(3) . ? O11 N7 1.270(3) . ? O20 N10 1.278(3) . ? O21 N10 1.261(3) . ? O12 N7 1.260(3) . ? O3 C6 1.248(3) . ? O9 C23 1.255(3) . ? O14 N8 1.267(3) . ? O23 N11 1.268(3) . ? O26 N12 1.259(3) . ? O16 N9 1.225(3) . ? O7 C18 1.247(3) . ? O6 C15 1.249(3) . ? O2 C4 1.422(3) . ? O2 C5 1.416(3) . ? O4 C12 1.251(3) . ? O17 N9 1.274(3) . ? O15 N8 1.263(3) . ? O25 N12 1.234(3) . ? O27 N12 1.264(3) . ? N6 C24 1.466(3) . ? N6 C23 1.317(3) . ? N6 C25 1.462(3) . ? O22 N11 1.232(3) . ? O5 C14 1.424(3) . ? O5 C13 1.415(3) . ? O10 N7 1.232(3) . ? O24 N11 1.257(3) . ? O13 N8 1.234(3) . ? N1 C1 1.319(3) . ? N1 C2 1.464(3) . ? N1 C3 1.461(3) . ? N2 C6 1.318(3) . ? N2 C8 1.459(4) . ? N2 C7 1.460(4) . ? N5 C18 1.322(3) . ? N5 C19 1.460(3) . ? N5 C20 1.454(3) . ? N3 C12 1.323(3) . ? N3 C11 1.451(4) . ? N3 C10 1.463(4) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? N4 C15 1.323(3) . ? N4 C16 1.457(4) . ? N4 C17 1.460(4) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C22 C23 1.517(3) . ? C1 C4 1.514(4) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C6 C5 1.509(4) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C21 C18 1.511(4) . ? C15 C14 1.512(4) . ? C12 C13 1.519(4) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Sm1 O1 C1 N1 170.01(17) . . . . ? Sm1 O1 C1 C4 -10.9(3) . . . . ? Sm1 O8 C22 C23 23.2(2) . . . . ? Sm1 O8 C21 C18 -26.2(2) . . . . ? Sm1 O3 C6 N2 144.1(2) . . . . ? Sm1 O3 C6 C5 -33.5(3) . . . . ? Sm1 O9 C23 N6 -176.29(17) . . . . ? Sm1 O9 C23 C22 6.0(3) . . . . ? Sm1 O7 C18 N5 -176.92(17) . . . . ? Sm1 O7 C18 C21 3.6(3) . . . . ? Sm1 O6 C15 N4 -160.70(18) . . . . ? Sm1 O6 C15 C14 20.3(3) . . . . ? Sm1 O2 C4 C1 9.6(3) . . . . ? Sm1 O2 C5 C6 9.9(3) . . . . ? Sm1 O4 C12 N3 179.40(18) . . . . ? Sm1 O4 C12 C13 1.5(3) . . . . ? Sm1 O5 C14 C15 -2.0(3) . . . . ? Sm1 O5 C13 C12 -25.6(3) . . . . ? Sm2 O18 N9 O16 179.7(2) . . . . ? Sm2 O18 N9 O17 -1.6(2) . . . . ? Sm2 O11 N7 O12 -4.0(2) . . . . ? Sm2 O11 N7 O10 175.3(2) . . . . ? Sm2 O20 N10 O19 -171.08(19) . . . . ? Sm2 O20 N10 O21 8.9(2) . . . . ? Sm2 O21 N10 O19 171.4(2) . . . . ? Sm2 O21 N10 O20 -8.6(2) . . . . ? Sm2 O12 N7 O11 4.1(2) . . . . ? Sm2 O12 N7 O10 -175.2(2) . . . . ? Sm2 O14 N8 O15 2.4(2) . . . . ? Sm2 O14 N8 O13 -177.1(2) . . . . ? Sm2 O23 N11 O22 -179.0(2) . . . . ? Sm2 O23 N11 O24 1.9(2) . . . . ? Sm2 O26 N12 O25 -172.6(2) . . . . ? Sm2 O26 N12 O27 6.5(2) . . . . ? Sm2 O17 N9 O18 1.6(2) . . . . ? Sm2 O17 N9 O16 -179.8(2) . . . . ? Sm2 O15 N8 O14 -2.4(2) . . . . ? Sm2 O15 N8 O13 177.1(2) . . . . ? Sm2 O27 N12 O26 -6.7(2) . . . . ? Sm2 O27 N12 O25 172.5(2) . . . . ? Sm2 O24 N11 O23 -1.9(2) . . . . ? Sm2 O24 N11 O22 179.0(2) . . . . ? O1 C1 C4 O2 0.3(3) . . . . ? O8 C22 C23 O9 -18.2(3) . . . . ? O8 C22 C23 N6 164.0(2) . . . . ? O8 C21 C18 O7 14.4(3) . . . . ? O8 C21 C18 N5 -165.0(2) . . . . ? O3 C6 C5 O2 14.1(3) . . . . ? O6 C15 C14 O5 -10.5(3) . . . . ? O4 C12 C13 O5 15.5(3) . . . . ? N1 C1 C4 O2 179.5(2) . . . . ? N2 C6 C5 O2 -163.6(2) . . . . ? N3 C12 C13 O5 -162.5(2) . . . . ? C24 N6 C23 O9 174.7(2) . . . . ? C24 N6 C23 C22 -7.6(4) . . . . ? N4 C15 C14 O5 170.4(2) . . . . ? C22 O8 C21 C18 175.98(19) . . . . ? C2 N1 C1 O1 179.1(2) . . . . ? C2 N1 C1 C4 -0.1(4) . . . . ? C3 N1 C1 O1 7.8(4) . . . . ? C3 N1 C1 C4 -171.3(2) . . . . ? C21 O8 C22 C23 -179.17(19) . . . . ? C4 O2 C5 C6 -174.3(2) . . . . ? C25 N6 C23 O9 2.3(4) . . . . ? C25 N6 C23 C22 -180.0(2) . . . . ? C11 N3 C12 O4 0.1(4) . . . . ? C11 N3 C12 C13 178.0(3) . . . . ? C14 O5 C13 C12 161.0(2) . . . . ? C5 O2 C4 C1 -166.1(2) . . . . ? C8 N2 C6 O3 -4.7(5) . . . . ? C8 N2 C6 C5 172.9(3) . . . . ? C16 N4 C15 O6 -176.7(2) . . . . ? C16 N4 C15 C14 2.3(4) . . . . ? C19 N5 C18 O7 177.4(2) . . . . ? C19 N5 C18 C21 -3.2(3) . . . . ? C20 N5 C18 O7 -7.6(4) . . . . ? C20 N5 C18 C21 171.8(2) . . . . ? C17 N4 C15 O6 -5.9(4) . . . . ? C17 N4 C15 C14 173.1(2) . . . . ? C10 N3 C12 O4 172.1(3) . . . . ? C10 N3 C12 C13 -10.0(4) . . . . ? C13 O5 C14 C15 171.2(2) . . . . ? C7 N2 C6 O3 175.5(4) . . . . ? C7 N2 C6 C5 -6.9(5) . . . . ?