#------------------------------------------------------------------------------ #$Date: 2026-06-10 03:21:42 +0100 (Wed, 10 Jun 2026) $ #$Revision: 306539 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064442.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_7064442 loop_ _publ_author_name 'Qu, Ziyi' 'Zhao, Jinjin' 'Ren, Ning' 'Zhang, Jianjun' _publ_section_title ; Synthesis, structures, thermal decomposition mechanism, and luminescence properties of Sm(iii), Pr(iii), Nd(iii), and La(iii) complexes with diverse carboxylate coordination modes ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D5NJ05019G _journal_year 2026 _chemical_formula_moiety 'C72 H66 N4 O12 Sm2, H2 O' _chemical_formula_sum 'C72 H68 N4 O13 Sm2' _chemical_formula_weight 1498.00 _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 mixed _atom_sites_solution_primary dual _audit_creation_date 2025-04-15 _audit_creation_method ; Olex2 1.3 (compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145) ; _audit_update_record ; 2025-09-22 deposited with the CCDC. 2026-05-26 downloaded from the CCDC. ; _cell_angle_alpha 89.183(9) _cell_angle_beta 66.989(8) _cell_angle_gamma 82.021(8) _cell_formula_units_Z 1 _cell_length_a 10.678(3) _cell_length_b 12.640(3) _cell_length_c 12.648(3) _cell_measurement_reflns_used 9940 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 25.145 _cell_measurement_theta_min 2.827 _cell_volume 1554.6(7) _computing_cell_refinement 'SAINT V8.40A (Bruker, 2019)' _computing_data_reduction 'SAINT V8.40A (Bruker, 2019)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100.0 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _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 0.1204 _diffrn_reflns_av_unetI/netI 0.1013 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 22658 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.025 _diffrn_reflns_theta_max 25.025 _diffrn_reflns_theta_min 2.822 _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.941 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.5429 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1224 before and 0.0910 after correction. The Ratio of minimum to maximum transmission is 0.7285. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.600 _exptl_crystal_description plate _exptl_crystal_F_000 756 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.03 _refine_diff_density_max 2.238 _refine_diff_density_min -2.109 _refine_diff_density_rms 0.216 _refine_ls_extinction_coef 0.0030(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2019/2 (Sheldrick 2019)' _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 421 _refine_ls_number_reflns 5467 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.064 _refine_ls_R_factor_all 0.1086 _refine_ls_R_factor_gt 0.0780 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+23.4959P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1648 _refine_ls_wR_factor_ref 0.1864 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4185 _reflns_number_total 5467 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj05019g2.cif _cod_data_source_block mo_250408b5-sma_a _cod_database_code 7064442 _shelx_shelxl_version_number 2019/3 _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 0.944 _shelx_estimated_absorpt_t_min 0.721 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2. Others Fixed Sof: O8(0.5) H8D(0.5) H8E(0.5) 3.a Riding coordinates: O8(H8D,H8E) 3.b Aromatic/amide H refined with riding coordinates: C34(H34), C19(H19), C23(H23), C15(H15), C7(H7), C32(H32), C11(H11), C25(H25), C21(H21), C3(H3), C31(H31), C13(H13), C12(H12), C20(H20), C28(H28), C4(H4), C5(H5), C27(H27) 3.c Idealised Me refined as rotating group: C36(H36A,H36B,H36C), C16(H16A,H16B,H16C), C8(H8A,H8B,H8C), C35(H35A,H35B, H35C), C24(H24A,H24B,H24C) ; _shelx_res_file ; TITL mo_250408b5-Sma_a.res in P-1 mo_250408b5-sma_a.res created by SHELXL-2019/3 at 19:13:47 on 15-Apr-2025 REM Old TITL mo_250408b5-Sma in P-1 REM SHELXT solution in P-1 REM R1 0.128, Rweak 0.032, Alpha 0.071, Orientation as input REM Formula found by SHELXT: C36 N2 O7 Pr CELL 0.71073 10.6784 12.64 12.6482 89.183 66.989 82.021 ZERR 1 0.0027 0.003 0.0033 0.009 0.008 0.008 LATT 1 SFAC C H N O Sm UNIT 72 68 4 13 2 L.S. 10 PLAN 5 SIZE 0.03 0.09 0.18 TEMP -173.15 CONF BOND $H LIST 4 MORE -1 fmap 2 acta OMIT 1 1 1 REM REM REM WGHT 0.059700 23.495899 EXTI 0.003025 FVAR 0.49959 SM1 5 0.123474 0.489221 0.331450 11.00000 0.02667 0.03088 = 0.02496 -0.00235 -0.01232 -0.00026 O4 4 0.026076 0.642406 0.612748 11.00000 0.02536 0.03048 = 0.02439 0.00135 -0.01039 -0.00250 O5 4 0.132737 0.421111 0.505016 11.00000 0.03192 0.03054 = 0.02845 -0.00075 -0.01906 0.00134 O3 4 0.131120 0.649176 0.422096 11.00000 0.02503 0.03198 = 0.02782 -0.00576 -0.01317 -0.00182 O6 4 0.068070 0.402865 0.692164 11.00000 0.02531 0.03591 = 0.03256 0.00164 -0.01885 0.00202 O1 4 0.143352 0.396887 0.144924 11.00000 0.04435 0.03853 = 0.02281 0.00268 -0.01446 -0.00527 O2 4 0.263539 0.320893 0.240028 11.00000 0.03929 0.04316 = 0.03959 -0.01519 -0.01744 -0.00470 N2 3 0.382076 0.507953 0.275610 11.00000 0.03201 0.02561 = 0.02428 -0.00419 -0.01481 -0.00045 N1 3 0.242931 0.604869 0.156511 11.00000 0.02806 0.02942 = 0.03413 -0.00490 -0.01212 0.00037 C9 1 0.149498 0.374182 0.589838 11.00000 0.02355 0.03249 = 0.01978 -0.00605 -0.00640 -0.00117 C17 1 0.087523 0.688769 0.523923 11.00000 0.02673 0.03784 = 0.02570 0.00046 -0.01128 -0.00068 C18 1 0.109912 0.802885 0.536156 11.00000 0.02902 0.02960 = 0.03657 -0.01086 -0.01662 0.00051 C1 1 0.214728 0.316372 0.164050 11.00000 0.02520 0.04307 = 0.02535 -0.00443 -0.00147 -0.00714 C10 1 0.269911 0.289720 0.569492 11.00000 0.02068 0.03376 = 0.03741 0.00190 -0.01699 -0.00463 C34 1 0.447680 0.461328 0.337496 11.00000 0.02956 0.03362 = 0.02945 0.00082 -0.01668 -0.00067 AFIX 43 H34 2 0.393984 0.429962 0.406057 11.00000 -1.20000 AFIX 0 C33 1 0.586554 0.453991 0.311850 11.00000 0.02689 0.03530 = 0.03365 -0.00713 -0.01201 -0.00025 C19 1 0.164309 0.861344 0.440555 11.00000 0.03276 0.03982 = 0.03595 0.00879 -0.02040 -0.00557 AFIX 43 H19 2 0.191152 0.829527 0.365911 11.00000 -1.20000 AFIX 0 C30 1 0.454289 0.555426 0.181534 11.00000 0.02780 0.03642 = 0.03349 -0.00277 -0.01650 0.00265 C23 1 0.070834 0.850821 0.646724 11.00000 0.02870 0.02918 = 0.04625 -0.00243 -0.02200 0.00078 AFIX 43 H23 2 0.034391 0.810215 0.712812 11.00000 -1.20000 AFIX 0 C22 1 0.085117 0.955917 0.659529 11.00000 0.02893 0.03580 = 0.05155 -0.02044 -0.02195 0.00501 C15 1 0.337666 0.238845 0.460110 11.00000 0.02924 0.03280 = 0.03105 -0.00485 -0.01392 0.00130 AFIX 43 H15 2 0.305976 0.255570 0.400510 11.00000 -1.20000 AFIX 0 C2 1 0.244638 0.213490 0.097458 11.00000 0.03393 0.04802 = 0.02970 -0.01247 -0.00961 -0.00432 C7 1 0.291237 0.117619 0.138190 11.00000 0.03384 0.05244 = 0.02590 -0.00643 -0.00901 -0.00310 AFIX 43 H7 2 0.303858 0.120444 0.208343 11.00000 -1.20000 AFIX 0 C14 1 0.454576 0.161903 0.441193 11.00000 0.02784 0.02949 = 0.02978 -0.00233 -0.00390 0.00076 C29 1 0.380161 0.606943 0.110537 11.00000 0.02893 0.03375 = 0.02856 -0.00710 -0.00320 -0.00855 C32 1 0.661106 0.505246 0.214974 11.00000 0.02924 0.04717 = 0.06321 -0.00286 -0.02044 -0.00323 AFIX 43 H32 2 0.756715 0.505345 0.194347 11.00000 -1.20000 AFIX 0 C11 1 0.313745 0.265902 0.657132 11.00000 0.05010 0.04122 = 0.03018 -0.00564 -0.02223 0.01735 AFIX 43 H11 2 0.264217 0.298620 0.731796 11.00000 -1.20000 AFIX 0 C25 1 0.169198 0.654779 0.097398 11.00000 0.02601 0.04131 = 0.04117 -0.00183 -0.02004 0.00533 AFIX 43 H25 2 0.072365 0.655798 0.128713 11.00000 -1.20000 AFIX 0 C21 1 0.140339 1.013124 0.561771 11.00000 0.02398 0.03617 = 0.06433 0.00029 -0.02175 -0.00613 AFIX 43 H21 2 0.151100 1.085566 0.569688 11.00000 -1.20000 AFIX 0 C3 1 0.224467 0.208907 -0.004616 11.00000 0.04631 0.04923 = 0.03449 0.00181 -0.01560 -0.01089 AFIX 43 H3 2 0.189995 0.271704 -0.032514 11.00000 -1.20000 AFIX 0 C31 1 0.597519 0.556258 0.148061 11.00000 0.02855 0.05389 = 0.05038 0.01152 -0.00718 -0.00741 AFIX 43 H31 2 0.648417 0.591134 0.081132 11.00000 -1.20000 AFIX 0 C13 1 0.502003 0.142733 0.527320 11.00000 0.03939 0.03761 = 0.04656 -0.01032 -0.02592 0.01325 AFIX 43 H13 2 0.583859 0.094346 0.513157 11.00000 -1.20000 AFIX 0 C12 1 0.431288 0.193400 0.633903 11.00000 0.05845 0.05073 = 0.03538 -0.00365 -0.02484 0.01731 AFIX 43 H12 2 0.464250 0.178062 0.692986 11.00000 -1.20000 AFIX 0 C36 1 0.654496 0.398507 0.384844 11.00000 0.03077 0.04885 = 0.06725 -0.00664 -0.03114 0.00352 AFIX 137 H36A 2 0.584934 0.390439 0.461677 11.00000 -1.50000 H36B 2 0.721710 0.440919 0.391010 11.00000 -1.50000 H36C 2 0.701386 0.327788 0.349700 11.00000 -1.50000 AFIX 0 C20 1 0.179908 0.967105 0.453441 11.00000 0.03779 0.04242 = 0.05514 0.00741 -0.02357 -0.00478 AFIX 43 H20 2 0.217846 1.007638 0.387559 11.00000 -1.20000 AFIX 0 C6 1 0.319170 0.019862 0.079870 11.00000 0.06051 0.04817 = 0.03564 -0.00527 -0.02481 -0.00927 C28 1 0.447318 0.649142 0.008186 11.00000 0.03503 0.04985 = 0.03643 0.00127 -0.00382 -0.00268 AFIX 43 H28 2 0.544565 0.645226 -0.022792 11.00000 -1.20000 AFIX 0 C4 1 0.255775 0.110070 -0.066012 11.00000 0.05408 0.05198 = 0.03441 -0.00187 -0.02443 -0.00600 AFIX 43 H4 2 0.245264 0.106494 -0.137013 11.00000 -1.20000 AFIX 0 C5 1 0.301720 0.018312 -0.023313 11.00000 0.05881 0.05063 = 0.03814 -0.01605 -0.01597 -0.00514 AFIX 43 H5 2 0.321949 -0.047699 -0.065703 11.00000 -1.20000 AFIX 0 C26 1 0.228142 0.703363 -0.004740 11.00000 0.03832 0.03902 = 0.03529 0.00893 -0.01048 -0.00170 C27 1 0.369677 0.698696 -0.050785 11.00000 0.05217 0.04774 = 0.03775 0.00419 -0.01455 -0.00557 AFIX 43 H27 2 0.414293 0.729176 -0.122566 11.00000 -1.20000 AFIX 0 C16 1 0.531589 0.107688 0.322666 11.00000 0.05540 0.04303 = 0.03773 -0.00816 -0.01387 0.01654 AFIX 137 H16A 2 0.498479 0.039586 0.320298 11.00000 -1.50000 H16B 2 0.630184 0.094425 0.306177 11.00000 -1.50000 H16C 2 0.515844 0.154037 0.264971 11.00000 -1.50000 AFIX 0 C8 1 0.362432 -0.082028 0.127182 11.00000 0.06355 0.04609 = 0.05046 0.00700 -0.01662 -0.00017 AFIX 137 H8A 2 0.385047 -0.065011 0.192406 11.00000 -1.50000 H8B 2 0.443384 -0.122486 0.067158 11.00000 -1.50000 H8C 2 0.287073 -0.125021 0.152829 11.00000 -1.50000 AFIX 0 C35 1 0.142462 0.753727 -0.066668 11.00000 0.05622 0.05551 = 0.05057 0.02469 -0.02463 -0.00466 AFIX 137 H35A 2 0.085650 0.702600 -0.075319 11.00000 -1.50000 H35B 2 0.202669 0.773984 -0.142777 11.00000 -1.50000 H35C 2 0.082967 0.817574 -0.022454 11.00000 -1.50000 AFIX 0 C24 1 0.044914 1.006505 0.778628 11.00000 0.05437 0.05487 = 0.07193 -0.03155 -0.03131 0.00222 AFIX 137 H24A 2 -0.038887 0.981193 0.832065 11.00000 -1.50000 H24B 2 0.028187 1.084486 0.775574 11.00000 -1.50000 H24C 2 0.119509 0.986467 0.805074 11.00000 -1.50000 AFIX 0 PART -1 O8 4 0.030410 0.457861 -0.026296 10.50000 0.08894 0.10167 = 0.09082 -0.00330 -0.05795 -0.01823 AFIX 3 H8D 2 -0.005830 0.452321 0.047894 10.50000 -1.50000 H8E 2 0.110890 0.437551 -0.024726 10.50000 -1.50000 AFIX 0 HKLF 4 REM mo_250408b5-Sma_a.res in P-1 REM wR2 = 0.1864, GooF = S = 1.064, Restrained GooF = 1.064 for all data REM R1 = 0.0780 for 4185 Fo > 4sig(Fo) and 0.1086 for all 5467 data REM 421 parameters refined using 0 restraints END WGHT 0.0596 23.5132 REM Highest difference peak 2.238, deepest hole -2.109, 1-sigma level 0.216 Q1 1 0.6371 0.5265 0.0029 11.00000 0.05 2.24 Q2 1 0.0622 0.4655 0.4149 11.00000 0.05 1.81 Q3 1 0.0778 0.4075 0.3428 11.00000 0.05 1.59 Q4 1 0.1859 0.5143 0.2485 11.00000 0.05 1.51 Q5 1 0.1626 0.5718 0.3169 11.00000 0.05 1.42 ; _shelx_res_checksum 63505 _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 0.12347(6) 0.48922(4) 0.33145(5) 0.0272(2) Uani 1 1 d . . . . . O4 O 0.0261(7) 0.6424(5) 0.6127(6) 0.0267(16) Uani 1 1 d . . . . . O5 O 0.1327(7) 0.4211(5) 0.5050(6) 0.0286(16) Uani 1 1 d . . . . . O3 O 0.1311(7) 0.6492(5) 0.4221(6) 0.0276(16) Uani 1 1 d . . . . . O6 O 0.0681(7) 0.4029(6) 0.6922(6) 0.0296(16) Uani 1 1 d . . . . . O1 O 0.1434(8) 0.3969(6) 0.1449(6) 0.0349(18) Uani 1 1 d . . . . . O2 O 0.2635(8) 0.3209(6) 0.2400(7) 0.0400(19) Uani 1 1 d . . . . . N2 N 0.3821(9) 0.5080(6) 0.2756(7) 0.0265(19) Uani 1 1 d . . . . . N1 N 0.2429(9) 0.6049(7) 0.1565(7) 0.031(2) Uani 1 1 d . . . . . C9 C 0.1495(10) 0.3742(8) 0.5898(8) 0.026(2) Uani 1 1 d . . . . . C17 C 0.0875(11) 0.6888(9) 0.5239(9) 0.030(2) Uani 1 1 d . . . . . C18 C 0.1099(11) 0.8029(8) 0.5362(9) 0.031(2) Uani 1 1 d . . . . . C1 C 0.2147(11) 0.3164(9) 0.1640(9) 0.034(3) Uani 1 1 d . . . . . C10 C 0.2699(10) 0.2897(8) 0.5695(9) 0.029(2) Uani 1 1 d . . . . . C34 C 0.4477(11) 0.4613(8) 0.3375(9) 0.030(2) Uani 1 1 d . . . . . H34 H 0.393984 0.429962 0.406057 0.036 Uiso 1 1 calc R U . . . C33 C 0.5866(11) 0.4540(9) 0.3118(9) 0.032(2) Uani 1 1 d . . . . . C19 C 0.1643(11) 0.8613(9) 0.4406(10) 0.034(3) Uani 1 1 d . . . . . H19 H 0.191152 0.829527 0.365911 0.041 Uiso 1 1 calc R U . . . C30 C 0.4543(11) 0.5554(9) 0.1815(9) 0.032(2) Uani 1 1 d . . . . . C23 C 0.0708(11) 0.8508(8) 0.6467(10) 0.033(3) Uani 1 1 d . . . . . H23 H 0.034391 0.810215 0.712812 0.039 Uiso 1 1 calc R U . . . C22 C 0.0851(11) 0.9559(9) 0.6595(10) 0.038(3) Uani 1 1 d . . . . . C15 C 0.3377(11) 0.2388(8) 0.4601(9) 0.031(2) Uani 1 1 d . . . . . H15 H 0.305976 0.255570 0.400510 0.037 Uiso 1 1 calc R U . . . C2 C 0.2446(12) 0.2135(10) 0.0975(9) 0.038(3) Uani 1 1 d . . . . . C7 C 0.2912(12) 0.1176(10) 0.1382(9) 0.038(3) Uani 1 1 d . . . . . H7 H 0.303858 0.120444 0.208343 0.046 Uiso 1 1 calc R U . . . C14 C 0.4546(11) 0.1619(8) 0.4412(9) 0.032(2) Uani 1 1 d . . . . . C29 C 0.3802(11) 0.6069(9) 0.1105(9) 0.032(3) Uani 1 1 d . . . . . C32 C 0.6611(13) 0.5052(10) 0.2150(11) 0.046(3) Uani 1 1 d . . . . . H32 H 0.756715 0.505345 0.194347 0.055 Uiso 1 1 calc R U . . . C11 C 0.3137(13) 0.2659(9) 0.6571(10) 0.041(3) Uani 1 1 d . . . . . H11 H 0.264217 0.298620 0.731796 0.049 Uiso 1 1 calc R U . . . C25 C 0.1692(11) 0.6548(9) 0.0974(10) 0.035(3) Uani 1 1 d . . . . . H25 H 0.072365 0.655798 0.128713 0.042 Uiso 1 1 calc R U . . . C21 C 0.1403(11) 1.0131(10) 0.5618(11) 0.040(3) Uani 1 1 d . . . . . H21 H 0.151100 1.085566 0.569688 0.048 Uiso 1 1 calc R U . . . C3 C 0.2245(13) 0.2089(10) -0.0046(10) 0.043(3) Uani 1 1 d . . . . . H3 H 0.189995 0.271704 -0.032514 0.052 Uiso 1 1 calc R U . . . C31 C 0.5975(12) 0.5563(10) 0.1481(11) 0.047(3) Uani 1 1 d . . . . . H31 H 0.648417 0.591134 0.081132 0.056 Uiso 1 1 calc R U . . . C13 C 0.5020(12) 0.1427(9) 0.5273(10) 0.040(3) Uani 1 1 d . . . . . H13 H 0.583859 0.094346 0.513157 0.048 Uiso 1 1 calc R U . . . C12 C 0.4313(14) 0.1934(10) 0.6339(10) 0.049(3) Uani 1 1 d . . . . . H12 H 0.464250 0.178062 0.692986 0.058 Uiso 1 1 calc R U . . . C36 C 0.6545(12) 0.3985(10) 0.3848(12) 0.046(3) Uani 1 1 d . . . . . H36A H 0.584934 0.390439 0.461677 0.069 Uiso 1 1 calc R U . . . H36B H 0.721710 0.440919 0.391010 0.069 Uiso 1 1 calc R U . . . H36C H 0.701386 0.327788 0.349700 0.069 Uiso 1 1 calc R U . . . C20 C 0.1799(12) 0.9671(10) 0.4534(11) 0.044(3) Uani 1 1 d . . . . . H20 H 0.217846 1.007638 0.387559 0.052 Uiso 1 1 calc R U . . . C6 C 0.3192(14) 0.0199(10) 0.0799(10) 0.046(3) Uani 1 1 d . . . . . C28 C 0.4473(13) 0.6491(10) 0.0082(10) 0.044(3) Uani 1 1 d . . . . . H28 H 0.544565 0.645226 -0.022792 0.053 Uiso 1 1 calc R U . . . C4 C 0.2558(13) 0.1101(10) -0.0660(10) 0.045(3) Uani 1 1 d . . . . . H4 H 0.245264 0.106494 -0.137013 0.054 Uiso 1 1 calc R U . . . C5 C 0.3017(14) 0.0183(11) -0.0233(10) 0.050(3) Uani 1 1 d . . . . . H5 H 0.321949 -0.047699 -0.065703 0.060 Uiso 1 1 calc R U . . . C26 C 0.2281(12) 0.7034(9) -0.0047(10) 0.039(3) Uani 1 1 d . . . . . C27 C 0.3697(14) 0.6987(10) -0.0508(11) 0.047(3) Uani 1 1 d . . . . . H27 H 0.414293 0.729176 -0.122566 0.056 Uiso 1 1 calc R U . . . C16 C 0.5316(14) 0.1077(10) 0.3227(10) 0.049(3) Uani 1 1 d . . . . . H16A H 0.498479 0.039586 0.320298 0.074 Uiso 1 1 calc R U . . . H16B H 0.630184 0.094425 0.306177 0.074 Uiso 1 1 calc R U . . . H16C H 0.515844 0.154037 0.264971 0.074 Uiso 1 1 calc R U . . . C8 C 0.3624(15) -0.0820(10) 0.1272(12) 0.056(4) Uani 1 1 d . . . . . H8A H 0.385047 -0.065011 0.192406 0.084 Uiso 1 1 calc R U . . . H8B H 0.443384 -0.122486 0.067158 0.084 Uiso 1 1 calc R U . . . H8C H 0.287073 -0.125021 0.152829 0.084 Uiso 1 1 calc R U . . . C35 C 0.1425(14) 0.7537(11) -0.0667(11) 0.054(4) Uani 1 1 d . . . . . H35A H 0.085650 0.702600 -0.075319 0.080 Uiso 1 1 calc R U . . . H35B H 0.202669 0.773984 -0.142777 0.080 Uiso 1 1 calc R U . . . H35C H 0.082967 0.817574 -0.022454 0.080 Uiso 1 1 calc R U . . . C24 C 0.0449(15) 1.0065(11) 0.7786(12) 0.059(4) Uani 1 1 d . . . . . H24A H -0.038887 0.981193 0.832065 0.089 Uiso 1 1 calc R U . . . H24B H 0.028187 1.084486 0.775574 0.089 Uiso 1 1 calc R U . . . H24C H 0.119509 0.986467 0.805074 0.089 Uiso 1 1 calc R U . . . O8 O 0.030(3) 0.4579(18) -0.026(2) 0.086(7) Uani 0.5 1 d . . P A -1 H8D H -0.005830 0.452321 0.047894 0.129 Uiso 0.5 1 d R U P A -1 H8E H 0.110890 0.437551 -0.024726 0.129 Uiso 0.5 1 d R U P A -1 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 0.0267(3) 0.0309(4) 0.0250(3) -0.0024(2) -0.0123(2) -0.0003(2) O4 0.025(4) 0.030(4) 0.024(4) 0.001(3) -0.010(3) -0.002(3) O5 0.032(4) 0.031(4) 0.028(4) -0.001(3) -0.019(3) 0.001(3) O3 0.025(4) 0.032(4) 0.028(4) -0.006(3) -0.013(3) -0.002(3) O6 0.025(4) 0.036(4) 0.033(4) 0.002(3) -0.019(3) 0.002(3) O1 0.044(5) 0.039(4) 0.023(4) 0.003(3) -0.014(4) -0.005(4) O2 0.039(5) 0.043(5) 0.040(5) -0.015(4) -0.017(4) -0.005(4) N2 0.032(5) 0.026(5) 0.024(4) -0.004(4) -0.015(4) 0.000(4) N1 0.028(5) 0.029(5) 0.034(5) -0.005(4) -0.012(4) 0.000(4) C9 0.024(5) 0.032(6) 0.020(5) -0.006(4) -0.006(4) -0.001(4) C17 0.027(6) 0.038(6) 0.026(6) 0.000(5) -0.011(5) -0.001(5) C18 0.029(6) 0.030(6) 0.037(6) -0.011(5) -0.017(5) 0.001(5) C1 0.025(6) 0.043(7) 0.025(6) -0.004(5) -0.001(5) -0.007(5) C10 0.021(5) 0.034(6) 0.037(6) 0.002(5) -0.017(5) -0.005(4) C34 0.030(6) 0.034(6) 0.029(6) 0.001(4) -0.017(5) -0.001(5) C33 0.027(6) 0.035(6) 0.034(6) -0.007(5) -0.012(5) 0.000(5) C19 0.033(6) 0.040(7) 0.036(6) 0.009(5) -0.020(5) -0.006(5) C30 0.028(6) 0.036(6) 0.033(6) -0.003(5) -0.017(5) 0.003(5) C23 0.029(6) 0.029(6) 0.046(7) -0.002(5) -0.022(5) 0.001(5) C22 0.029(6) 0.036(6) 0.052(7) -0.020(6) -0.022(6) 0.005(5) C15 0.029(6) 0.033(6) 0.031(6) -0.005(5) -0.014(5) 0.001(5) C2 0.034(7) 0.048(7) 0.030(6) -0.012(5) -0.010(5) -0.004(5) C7 0.034(7) 0.052(8) 0.026(6) -0.006(5) -0.009(5) -0.003(5) C14 0.028(6) 0.029(6) 0.030(6) -0.002(4) -0.004(5) 0.001(5) C29 0.029(6) 0.034(6) 0.029(6) -0.007(5) -0.003(5) -0.009(5) C32 0.029(7) 0.047(8) 0.063(9) -0.003(6) -0.020(6) -0.003(5) C11 0.050(8) 0.041(7) 0.030(6) -0.006(5) -0.022(6) 0.017(6) C25 0.026(6) 0.041(7) 0.041(7) -0.002(5) -0.020(5) 0.005(5) C21 0.024(6) 0.036(7) 0.064(8) 0.000(6) -0.022(6) -0.006(5) C3 0.046(8) 0.049(8) 0.034(6) 0.002(5) -0.016(6) -0.011(6) C31 0.029(7) 0.054(8) 0.050(8) 0.012(6) -0.007(6) -0.007(6) C13 0.039(7) 0.038(7) 0.047(7) -0.010(5) -0.026(6) 0.013(5) C12 0.058(9) 0.051(8) 0.035(7) -0.004(6) -0.025(6) 0.017(6) C36 0.031(7) 0.049(8) 0.067(9) -0.007(6) -0.031(6) 0.004(5) C20 0.038(7) 0.042(7) 0.055(8) 0.007(6) -0.024(6) -0.005(6) C6 0.061(9) 0.048(8) 0.036(7) -0.005(6) -0.025(6) -0.009(6) C28 0.035(7) 0.050(8) 0.036(7) 0.001(6) -0.004(6) -0.003(6) C4 0.054(8) 0.052(8) 0.034(7) -0.002(6) -0.024(6) -0.006(6) C5 0.059(9) 0.051(8) 0.038(7) -0.016(6) -0.016(6) -0.005(6) C26 0.038(7) 0.039(7) 0.035(6) 0.009(5) -0.010(5) -0.002(5) C27 0.052(8) 0.048(8) 0.038(7) 0.004(6) -0.015(6) -0.006(6) C16 0.055(8) 0.043(7) 0.038(7) -0.008(5) -0.014(6) 0.017(6) C8 0.064(9) 0.046(8) 0.050(8) 0.007(6) -0.017(7) 0.000(7) C35 0.056(9) 0.056(9) 0.051(8) 0.025(6) -0.025(7) -0.005(7) C24 0.054(9) 0.055(9) 0.072(10) -0.032(7) -0.031(8) 0.002(7) O8 0.089(19) 0.10(2) 0.091(19) -0.003(14) -0.058(16) -0.018(15) 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_ _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 O4 Sm1 Sm1 66.43(16) 2_566 2_566 ? O4 Sm1 O5 73.7(2) 2_566 . ? O4 Sm1 O5 70.3(2) 2_566 2_566 ? O4 Sm1 O6 84.0(2) 2_566 2_566 ? O4 Sm1 O1 73.6(2) 2_566 . ? O4 Sm1 O2 73.9(2) 2_566 . ? O4 Sm1 N2 140.2(2) 2_566 . ? O4 Sm1 N1 141.1(2) 2_566 . ? O4 Sm1 C9 79.0(3) 2_566 2_566 ? O4 Sm1 C1 68.7(3) 2_566 . ? O5 Sm1 Sm1 35.27(14) 2_566 2_566 ? O5 Sm1 Sm1 42.77(17) . 2_566 ? O5 Sm1 O5 78.0(2) . 2_566 ? O5 Sm1 O6 127.4(2) . 2_566 ? O5 Sm1 O1 132.3(2) . . ? O5 Sm1 O2 85.8(3) . . ? O5 Sm1 N2 84.9(2) . . ? O5 Sm1 N1 143.9(3) . . ? O5 Sm1 C9 103.4(3) . 2_566 ? O5 Sm1 C9 25.4(2) 2_566 2_566 ? O5 Sm1 C1 134.4(3) 2_566 . ? O5 Sm1 C1 108.1(3) . . ? O3 Sm1 Sm1 68.02(17) . 2_566 ? O3 Sm1 O4 133.3(2) . 2_566 ? O3 Sm1 O5 80.1(2) . . ? O3 Sm1 O5 66.8(2) . 2_566 ? O3 Sm1 O6 82.2(2) . 2_566 ? O3 Sm1 O1 146.6(2) . . ? O3 Sm1 O2 142.1(2) . . ? O3 Sm1 N2 72.4(2) . . ? O3 Sm1 N1 77.3(3) . . ? O3 Sm1 C9 70.2(3) . 2_566 ? O3 Sm1 C1 157.8(3) . . ? O6 Sm1 Sm1 84.72(17) 2_566 2_566 ? O6 Sm1 O5 49.5(2) 2_566 2_566 ? O6 Sm1 O1 81.9(2) 2_566 . ? O6 Sm1 O2 132.8(2) 2_566 . ? O6 Sm1 N2 134.6(3) 2_566 . ? O6 Sm1 N1 76.8(3) 2_566 . ? O6 Sm1 C9 24.5(2) 2_566 2_566 ? O6 Sm1 C1 106.8(3) 2_566 . ? O1 Sm1 Sm1 138.87(17) . 2_566 ? O1 Sm1 O5 120.9(2) . 2_566 ? O1 Sm1 N2 99.1(2) . . ? O1 Sm1 N1 70.5(3) . . ? O1 Sm1 C9 103.3(3) . 2_566 ? O1 Sm1 C1 26.3(3) . . ? O2 Sm1 Sm1 121.1(2) . 2_566 ? O2 Sm1 O5 143.6(2) . 2_566 ? O2 Sm1 O1 52.1(2) . . ? O2 Sm1 N2 71.4(3) . . ? O2 Sm1 N1 94.9(3) . . ? O2 Sm1 C9 147.7(3) . 2_566 ? O2 Sm1 C1 26.2(3) . . ? N2 Sm1 Sm1 117.52(17) . 2_566 ? N2 Sm1 O5 137.8(2) . 2_566 ? N2 Sm1 N1 61.5(3) . . ? N2 Sm1 C9 139.5(3) . 2_566 ? N2 Sm1 C1 87.5(3) . . ? N1 Sm1 Sm1 142.60(18) . 2_566 ? N1 Sm1 O5 117.2(2) . 2_566 ? N1 Sm1 C9 95.1(3) . 2_566 ? N1 Sm1 C1 84.9(3) . . ? C9 Sm1 Sm1 60.62(19) 2_566 2_566 ? C1 Sm1 Sm1 132.0(2) . 2_566 ? C1 Sm1 C9 125.2(3) . 2_566 ? C17 O4 Sm1 137.6(7) . 2_566 ? Sm1 O5 Sm1 102.0(2) . 2_566 ? C9 O5 Sm1 172.3(6) . . ? C9 O5 Sm1 85.1(5) . 2_566 ? C17 O3 Sm1 137.2(7) . . ? C9 O6 Sm1 103.4(6) . 2_566 ? C1 O1 Sm1 89.5(6) . . ? C1 O2 Sm1 95.6(7) . . ? C34 N2 Sm1 119.4(7) . . ? C34 N2 C30 117.9(9) . . ? C30 N2 Sm1 122.4(7) . . ? C29 N1 Sm1 122.9(7) . . ? C29 N1 C25 116.6(10) . . ? C25 N1 Sm1 119.9(7) . . ? O5 C9 Sm1 69.6(5) . 2_566 ? O5 C9 C10 120.2(9) . . ? O6 C9 Sm1 52.1(5) . 2_566 ? O6 C9 O5 120.3(9) . . ? O6 C9 C10 119.3(9) . . ? C10 C9 Sm1 167.5(7) . 2_566 ? O4 C17 O3 125.4(10) . . ? O4 C17 C18 118.3(9) . . ? O3 C17 C18 116.4(9) . . ? C19 C18 C17 120.5(9) . . ? C19 C18 C23 119.6(10) . . ? C23 C18 C17 119.8(10) . . ? O1 C1 Sm1 64.2(5) . . ? O1 C1 O2 121.1(10) . . ? O1 C1 C2 121.0(10) . . ? O2 C1 Sm1 58.2(5) . . ? O2 C1 C2 117.9(10) . . ? C2 C1 Sm1 167.9(8) . . ? C15 C10 C9 118.7(9) . . ? C11 C10 C9 119.4(9) . . ? C11 C10 C15 121.8(10) . . ? N2 C34 H34 116.9 . . ? N2 C34 C33 126.1(10) . . ? C33 C34 H34 116.9 . . ? C34 C33 C32 115.8(11) . . ? C34 C33 C36 123.4(11) . . ? C32 C33 C36 120.8(10) . . ? C18 C19 H19 120.1 . . ? C18 C19 C20 119.8(11) . . ? C20 C19 H19 120.1 . . ? N2 C30 C29 117.9(9) . . ? N2 C30 C31 121.2(10) . . ? C31 C30 C29 121.0(10) . . ? C18 C23 H23 119.7 . . ? C22 C23 C18 120.6(11) . . ? C22 C23 H23 119.7 . . ? C23 C22 C21 118.7(11) . . ? C23 C22 C24 120.3(12) . . ? C21 C22 C24 121.0(11) . . ? C10 C15 H15 121.0 . . ? C10 C15 C14 118.0(10) . . ? C14 C15 H15 121.0 . . ? C7 C2 C1 120.4(10) . . ? C3 C2 C1 121.0(11) . . ? C3 C2 C7 118.6(10) . . ? C2 C7 H7 118.7 . . ? C6 C7 C2 122.5(11) . . ? C6 C7 H7 118.7 . . ? C15 C14 C16 118.9(10) . . ? C13 C14 C15 119.8(10) . . ? C13 C14 C16 121.1(10) . . ? N1 C29 C30 114.2(9) . . ? N1 C29 C28 123.8(11) . . ? C28 C29 C30 122.0(10) . . ? C33 C32 H32 119.8 . . ? C31 C32 C33 120.4(11) . . ? C31 C32 H32 119.8 . . ? C10 C11 H11 120.8 . . ? C10 C11 C12 118.4(10) . . ? C12 C11 H11 120.8 . . ? N1 C25 H25 118.3 . . ? N1 C25 C26 123.5(10) . . ? C26 C25 H25 118.3 . . ? C22 C21 H21 119.3 . . ? C20 C21 C22 121.4(11) . . ? C20 C21 H21 119.3 . . ? C2 C3 H3 120.4 . . ? C2 C3 C4 119.2(12) . . ? C4 C3 H3 120.4 . . ? C30 C31 H31 120.8 . . ? C32 C31 C30 118.5(11) . . ? C32 C31 H31 120.8 . . ? C14 C13 H13 119.9 . . ? C14 C13 C12 120.2(10) . . ? C12 C13 H13 119.9 . . ? C11 C12 H12 119.2 . . ? C13 C12 C11 121.6(11) . . ? C13 C12 H12 119.2 . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C19 C20 H20 120.0 . . ? C21 C20 C19 120.0(12) . . ? C21 C20 H20 120.0 . . ? C7 C6 C5 117.5(12) . . ? C7 C6 C8 121.8(11) . . ? C5 C6 C8 120.7(12) . . ? C29 C28 H28 120.9 . . ? C29 C28 C27 118.3(12) . . ? C27 C28 H28 120.9 . . ? C3 C4 H4 119.9 . . ? C5 C4 C3 120.2(11) . . ? C5 C4 H4 119.9 . . ? C6 C5 H5 119.1 . . ? C4 C5 C6 121.9(12) . . ? C4 C5 H5 119.1 . . ? C25 C26 C27 117.6(11) . . ? C25 C26 C35 120.8(11) . . ? C27 C26 C35 121.5(11) . . ? C28 C27 H27 119.9 . . ? C26 C27 C28 120.2(12) . . ? C26 C27 H27 119.9 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C6 C8 H8A 109.5 . . ? C6 C8 H8B 109.5 . . ? C6 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C26 C35 H35A 109.5 . . ? C26 C35 H35B 109.5 . . ? C26 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? H8D O8 H8E 88.6 . . ? 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 Sm1 4.0312(15) 2_566 ? Sm1 O4 2.375(7) 2_566 ? Sm1 O5 2.798(7) 2_566 ? Sm1 O5 2.380(7) . ? Sm1 O3 2.365(7) . ? Sm1 O6 2.413(7) 2_566 ? Sm1 O1 2.567(7) . ? Sm1 O2 2.436(8) . ? Sm1 N2 2.614(9) . ? Sm1 N1 2.623(9) . ? Sm1 C9 2.975(10) 2_566 ? Sm1 C1 2.852(11) . ? O4 C17 1.244(12) . ? O5 C9 1.280(12) . ? O3 C17 1.269(12) . ? O6 C9 1.268(11) . ? O1 C1 1.264(13) . ? O2 C1 1.265(13) . ? N2 C34 1.324(13) . ? N2 C30 1.327(14) . ? N1 C29 1.353(14) . ? N1 C25 1.373(13) . ? C9 C10 1.492(14) . ? C17 C18 1.514(15) . ? C18 C19 1.375(15) . ? C18 C23 1.412(15) . ? C1 C2 1.486(15) . ? C10 C15 1.402(14) . ? C10 C11 1.377(15) . ? C34 H34 0.9500 . ? C34 C33 1.378(15) . ? C33 C32 1.383(17) . ? C33 C36 1.495(16) . ? C19 H19 0.9500 . ? C19 C20 1.389(16) . ? C30 C29 1.501(15) . ? C30 C31 1.420(16) . ? C23 H23 0.9500 . ? C23 C22 1.377(15) . ? C22 C21 1.386(17) . ? C22 C24 1.519(16) . ? C15 H15 0.9500 . ? C15 C14 1.413(15) . ? C2 C7 1.413(17) . ? C2 C3 1.393(16) . ? C7 H7 0.9500 . ? C7 C6 1.383(16) . ? C14 C13 1.375(15) . ? C14 C16 1.517(15) . ? C29 C28 1.355(16) . ? C32 H32 0.9500 . ? C32 C31 1.380(18) . ? C11 H11 0.9500 . ? C11 C12 1.379(16) . ? C25 H25 0.9500 . ? C25 C26 1.375(16) . ? C21 H21 0.9500 . ? C21 C20 1.377(17) . ? C3 H3 0.9500 . ? C3 C4 1.409(17) . ? C31 H31 0.9500 . ? C13 H13 0.9500 . ? C13 C12 1.376(16) . ? C12 H12 0.9500 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C20 H20 0.9500 . ? C6 C5 1.389(17) . ? C6 C8 1.503(18) . ? C28 H28 0.9500 . ? C28 C27 1.401(17) . ? C4 H4 0.9500 . ? C4 C5 1.382(18) . ? C5 H5 0.9500 . ? C26 C27 1.384(17) . ? C26 C35 1.497(17) . ? C27 H27 0.9500 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? O8 H8D 0.8700 . ? O8 H8E 0.8699 . ? 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 O4 C17 O3 -30.3(16) 2_566 . . . ? Sm1 O4 C17 C18 147.9(7) 2_566 . . . ? Sm1 O5 C9 O6 -12.3(9) 2_566 . . . ? Sm1 O5 C9 C10 171.4(9) 2_566 . . . ? Sm1 O3 C17 O4 3.7(17) . . . . ? Sm1 O3 C17 C18 -174.6(6) . . . . ? Sm1 O6 C9 O5 14.6(11) 2_566 . . . ? Sm1 O6 C9 C10 -169.0(8) 2_566 . . . ? Sm1 O1 C1 O2 -12.8(10) . . . . ? Sm1 O1 C1 C2 167.5(9) . . . . ? Sm1 O2 C1 O1 13.6(11) . . . . ? Sm1 O2 C1 C2 -166.7(8) . . . . ? Sm1 N2 C34 C33 172.4(8) . . . . ? Sm1 N2 C30 C29 4.7(12) . . . . ? Sm1 N2 C30 C31 -174.4(8) . . . . ? Sm1 N1 C29 C30 -11.5(12) . . . . ? Sm1 N1 C29 C28 167.0(9) . . . . ? Sm1 N1 C25 C26 -170.0(9) . . . . ? Sm1 C9 C10 C15 120(3) 2_566 . . . ? Sm1 C9 C10 C11 -62(4) 2_566 . . . ? Sm1 C1 C2 C7 -51(4) . . . . ? Sm1 C1 C2 C3 128(4) . . . . ? O4 C17 C18 C19 -173.2(10) . . . . ? O4 C17 C18 C23 4.9(15) . . . . ? O5 C9 C10 C15 -20.2(15) . . . . ? O5 C9 C10 C11 158.1(10) . . . . ? O3 C17 C18 C19 5.2(15) . . . . ? O3 C17 C18 C23 -176.7(9) . . . . ? O6 C9 C10 C15 163.5(10) . . . . ? O6 C9 C10 C11 -18.3(15) . . . . ? O1 C1 C2 C7 -162.9(10) . . . . ? O1 C1 C2 C3 15.6(17) . . . . ? O2 C1 C2 C7 17.4(16) . . . . ? O2 C1 C2 C3 -164.1(11) . . . . ? N2 C34 C33 C32 3.4(16) . . . . ? N2 C34 C33 C36 -179.0(10) . . . . ? N2 C30 C29 N1 4.3(14) . . . . ? N2 C30 C29 C28 -174.2(10) . . . . ? N2 C30 C31 C32 0.8(18) . . . . ? N1 C29 C28 C27 3.6(18) . . . . ? N1 C25 C26 C27 1.7(18) . . . . ? N1 C25 C26 C35 178.2(11) . . . . ? C9 C10 C15 C14 177.7(10) . . . . ? C9 C10 C11 C12 -175.2(11) . . . . ? C17 C18 C19 C20 177.8(10) . . . . ? C17 C18 C23 C22 -177.3(10) . . . . ? C18 C19 C20 C21 -0.3(17) . . . . ? C18 C23 C22 C21 -0.9(16) . . . . ? C18 C23 C22 C24 -179.1(10) . . . . ? C1 C2 C7 C6 179.4(11) . . . . ? C1 C2 C3 C4 179.2(11) . . . . ? C10 C15 C14 C13 -3.0(16) . . . . ? C10 C15 C14 C16 -178.6(10) . . . . ? C10 C11 C12 C13 -2(2) . . . . ? C34 N2 C30 C29 179.2(9) . . . . ? C34 N2 C30 C31 0.0(15) . . . . ? C34 C33 C32 C31 -2.3(17) . . . . ? C33 C32 C31 C30 0.5(19) . . . . ? C19 C18 C23 C22 0.8(16) . . . . ? C30 N2 C34 C33 -2.2(16) . . . . ? C30 C29 C28 C27 -178.0(10) . . . . ? C23 C18 C19 C20 -0.2(16) . . . . ? C23 C22 C21 C20 0.4(17) . . . . ? C22 C21 C20 C19 0.2(17) . . . . ? C15 C10 C11 C12 3.0(18) . . . . ? C15 C14 C13 C12 3.9(18) . . . . ? C2 C7 C6 C5 0.9(19) . . . . ? C2 C7 C6 C8 -177.1(12) . . . . ? C2 C3 C4 C5 2.1(19) . . . . ? C7 C2 C3 C4 -2.3(18) . . . . ? C7 C6 C5 C4 -1(2) . . . . ? C14 C13 C12 C11 -1(2) . . . . ? C29 N1 C25 C26 1.3(16) . . . . ? C29 C30 C31 C32 -178.3(11) . . . . ? C29 C28 C27 C26 -0.3(18) . . . . ? C11 C10 C15 C14 -0.5(16) . . . . ? C25 N1 C29 C30 177.4(9) . . . . ? C25 N1 C29 C28 -4.1(16) . . . . ? C25 C26 C27 C28 -2.2(18) . . . . ? C3 C2 C7 C6 0.8(18) . . . . ? C3 C4 C5 C6 0(2) . . . . ? C31 C30 C29 N1 -176.6(10) . . . . ? C31 C30 C29 C28 4.9(17) . . . . ? C36 C33 C32 C31 180.0(11) . . . . ? C16 C14 C13 C12 179.4(12) . . . . ? C8 C6 C5 C4 176.9(13) . . . . ? C35 C26 C27 C28 -178.7(12) . . . . ? C24 C22 C21 C20 178.5(11) . . . . ?