#------------------------------------------------------------------------------ #$Date: 2026-06-10 03:21:42 +0100 (Wed, 10 Jun 2026) $ #$Revision: 306539 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064444.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_7064444 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 Pr2, H2 O' _chemical_formula_sum 'C72 H68 N4 O13 Pr2' _chemical_formula_weight 1479.12 _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 89.093(10) _cell_angle_beta 67.669(10) _cell_angle_gamma 81.574(11) _cell_formula_units_Z 1 _cell_length_a 10.739(3) _cell_length_b 12.608(4) _cell_length_c 12.675(4) _cell_measurement_reflns_used 9963 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 25.592 _cell_measurement_theta_min 2.829 _cell_volume 1568.8(8) _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 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEX-III CMOS' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0920 _diffrn_reflns_av_unetI/netI 0.0912 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _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 20464 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.347 _diffrn_reflns_theta_min 2.830 _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.604 _exptl_absorpt_correction_T_max 0.7427 _exptl_absorpt_correction_T_min 0.6524 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1031 before and 0.0877 after correction. The Ratio of minimum to maximum transmission is 0.8784. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.566 _exptl_crystal_description sheet _exptl_crystal_F_000 750 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _refine_diff_density_max 1.612 _refine_diff_density_min -1.341 _refine_diff_density_rms 0.197 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.157 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 420 _refine_ls_number_reflns 5720 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.157 _refine_ls_R_factor_all 0.0933 _refine_ls_R_factor_gt 0.0691 _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^)+13.6557P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1237 _refine_ls_wR_factor_ref 0.1366 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4594 _reflns_number_total 5720 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj05019g2.cif _cod_data_source_block mo_250408a3-pr_a _cod_original_cell_volume 1568.9(8) _cod_database_code 7064444 _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 0.953 _shelx_estimated_absorpt_t_min 0.795 _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: O7(0.5) H7A(0.5) H7B(0.5) 3.a Riding coordinates: O7(H7A,H7B) 3.b Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13), C15(H15), C19(H19), C20(H20), C21(H21), C23(H23), C25(H25), C27(H27), C28(H28), C31(H31), C32(H32), C34(H34) 3.c Idealised Me refined as rotating group: C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C35(H35A,H35B, H35C), C36(H36A,H36B,H36C) ; _shelx_res_file ; TITL mo_250408a3-Pr_a.res in P-1 mo_250408a3-pr_a.res created by SHELXL-2019/3 at 18:48:14 on 15-Apr-2025 REM Old TITL mo_250408a3-Pr in P-1 REM SHELXT solution in P-1 REM R1 0.112, Rweak 0.018, Alpha 0.059, Orientation as input REM Formula found by SHELXT: C37 N O7 Pr CELL 0.71073 10.7394 12.6078 12.6752 89.093 67.669 81.574 ZERR 1 0.0033 0.0038 0.0035 0.01 0.01 0.011 LATT 1 SFAC C H N O Pr UNIT 72 68 4 13 2 L.S. 10 PLAN 1 SIZE 0.03 0.05 0.15 TEMP -173.15 CONF BOND $H LIST 4 MORE -1 fmap 2 acta REM REM REM WGHT 0.000000 13.655701 FVAR 0.49698 PR1 5 0.122714 0.490053 0.331001 11.00000 0.01604 0.02226 = 0.01482 0.00266 -0.00460 -0.00534 O1 4 0.145650 0.395555 0.142143 11.00000 0.03801 0.02519 = 0.01824 -0.00011 -0.00896 -0.00558 O2 4 0.265048 0.318255 0.238967 11.00000 0.02096 0.02435 = 0.03169 -0.00694 -0.00834 -0.00059 O3 4 0.130637 0.419888 0.508781 11.00000 0.02121 0.02141 = 0.01265 0.00734 -0.01010 -0.00702 O4 4 0.070572 0.398583 0.696086 11.00000 0.01402 0.03792 = 0.01382 0.00110 -0.00299 -0.00048 O5 4 0.132435 0.650956 0.422734 11.00000 0.02316 0.02021 = 0.01498 -0.00334 -0.00216 -0.00966 O6 4 0.027531 0.644164 0.612905 11.00000 0.01664 0.02268 = 0.02113 0.00338 -0.00610 -0.00883 PART -1 O7 4 0.027832 0.458203 -0.026139 10.50000 0.08636 0.09767 = 0.05940 -0.00576 -0.03092 -0.02171 AFIX 3 H7A 2 0.108672 0.464493 -0.029059 10.50000 -1.50000 H7B 2 -0.017698 0.446203 0.044971 10.50000 -1.50000 AFIX 0 PART 0 N1 3 0.244647 0.608144 0.152888 11.00000 0.02312 0.02596 = 0.01966 -0.00027 -0.00950 -0.00342 N2 3 0.384633 0.508286 0.273147 11.00000 0.02176 0.01333 = 0.02278 0.00517 -0.00662 -0.00650 C1 1 0.215481 0.314912 0.161800 11.00000 0.01887 0.03154 = 0.01829 -0.00203 0.00230 -0.00901 C2 1 0.243627 0.211614 0.095741 11.00000 0.01907 0.03153 = 0.02404 -0.00787 -0.00449 -0.00887 C3 1 0.224140 0.207340 -0.005319 11.00000 0.03129 0.03194 = 0.03675 -0.00511 -0.01044 -0.00469 AFIX 43 H3 2 0.189916 0.270672 -0.033299 11.00000 -1.20000 AFIX 0 C4 1 0.254768 0.110023 -0.066045 11.00000 0.04488 0.03178 = 0.02928 0.00369 -0.01587 -0.01753 AFIX 43 H4 2 0.245268 0.107078 -0.137417 11.00000 -1.20000 AFIX 0 C5 1 0.299119 0.017354 -0.022593 11.00000 0.04147 0.03668 = 0.02968 -0.00892 -0.00340 -0.01463 AFIX 43 H5 2 0.317860 -0.049038 -0.064136 11.00000 -1.20000 AFIX 0 C6 1 0.317126 0.018901 0.081217 11.00000 0.03288 0.02886 = 0.03047 0.00257 -0.00610 -0.00813 C7 1 0.291301 0.117565 0.137505 11.00000 0.03208 0.02855 = 0.02038 -0.00414 -0.00433 -0.00233 AFIX 43 H7 2 0.306331 0.121620 0.206413 11.00000 -1.20000 AFIX 0 C8 1 0.364221 -0.082815 0.127212 11.00000 0.04463 0.04168 = 0.02978 -0.01018 -0.00760 -0.01198 AFIX 137 H8A 2 0.292862 -0.128601 0.149289 11.00000 -1.50000 H8B 2 0.383427 -0.065545 0.194090 11.00000 -1.50000 H8C 2 0.447138 -0.120744 0.068304 11.00000 -1.50000 AFIX 0 C9 1 0.149532 0.373476 0.593913 11.00000 0.01176 0.02099 = 0.02395 0.00244 -0.00337 -0.00832 C10 1 0.271739 0.289041 0.569682 11.00000 0.02268 0.01531 = 0.03205 0.00300 -0.01174 -0.00652 C11 1 0.318973 0.263387 0.654848 11.00000 0.02039 0.03844 = 0.02411 0.00665 -0.01143 0.00454 AFIX 43 H11 2 0.270633 0.294983 0.729548 11.00000 -1.20000 AFIX 0 C12 1 0.437434 0.191221 0.631279 11.00000 0.04409 0.03926 = 0.02868 0.00199 -0.02218 0.00635 AFIX 43 H12 2 0.472582 0.175277 0.689062 11.00000 -1.20000 AFIX 0 C13 1 0.503883 0.142857 0.524648 11.00000 0.02524 0.02952 = 0.03016 0.00672 -0.01077 0.01280 AFIX 43 H13 2 0.585225 0.093521 0.509044 11.00000 -1.20000 AFIX 0 C14 1 0.454373 0.164724 0.439085 11.00000 0.02637 0.01935 = 0.02593 0.00667 -0.00343 -0.00726 C15 1 0.337366 0.239031 0.462553 11.00000 0.02189 0.02061 = 0.01832 0.00352 -0.00724 -0.00110 AFIX 43 H15 2 0.302307 0.255551 0.404807 11.00000 -1.20000 AFIX 0 C16 1 0.529318 0.107877 0.322130 11.00000 0.03120 0.03440 = 0.03295 0.00197 -0.00182 0.00431 AFIX 137 H16A 2 0.627602 0.106103 0.299606 11.00000 -1.50000 H16B 2 0.499659 0.146586 0.266050 11.00000 -1.50000 H16C 2 0.508944 0.034343 0.325434 11.00000 -1.50000 AFIX 0 C17 1 0.087885 0.692283 0.523422 11.00000 0.01349 0.03001 = 0.02840 -0.00173 -0.01123 -0.00431 C18 1 0.110177 0.805014 0.536643 11.00000 0.01531 0.02038 = 0.02330 0.00390 -0.00831 -0.00618 C19 1 0.163781 0.864179 0.441525 11.00000 0.02356 0.02841 = 0.02229 0.00347 -0.00784 -0.01168 AFIX 43 H19 2 0.190772 0.832228 0.367275 11.00000 -1.20000 AFIX 0 C20 1 0.178118 0.969927 0.454471 11.00000 0.02850 0.03088 = 0.03391 0.01830 -0.01275 -0.01220 AFIX 43 H20 2 0.215350 1.010607 0.389210 11.00000 -1.20000 AFIX 0 C21 1 0.137864 1.016381 0.563250 11.00000 0.02472 0.01788 = 0.05084 0.00068 -0.01549 -0.00716 AFIX 43 H21 2 0.146554 1.089426 0.571261 11.00000 -1.20000 AFIX 0 C22 1 0.085184 0.958848 0.660752 11.00000 0.02648 0.02654 = 0.03732 0.00016 -0.01330 -0.00852 C23 1 0.070803 0.852985 0.644515 11.00000 0.01885 0.03211 = 0.02947 0.00445 -0.01224 -0.00638 AFIX 43 H23 2 0.032727 0.812227 0.709531 11.00000 -1.20000 AFIX 0 C24 1 0.042169 1.009489 0.777736 11.00000 0.04914 0.03855 = 0.04378 -0.01292 -0.01700 -0.01036 AFIX 137 H24A 2 0.120541 1.002258 0.800448 11.00000 -1.50000 H24B 2 -0.029462 0.973625 0.832108 11.00000 -1.50000 H24C 2 0.007280 1.085722 0.777203 11.00000 -1.50000 AFIX 0 C25 1 0.173304 0.655331 0.093953 11.00000 0.02053 0.02787 = 0.02143 -0.00014 -0.00518 -0.00516 AFIX 43 H25 2 0.077553 0.655982 0.124182 11.00000 -1.20000 AFIX 0 C26 1 0.231711 0.703705 -0.009555 11.00000 0.03426 0.02981 = 0.02272 0.01459 -0.00519 -0.00489 C27 1 0.372434 0.698504 -0.055273 11.00000 0.04226 0.03502 = 0.02486 0.01109 0.00495 -0.00889 AFIX 43 H27 2 0.416782 0.728118 -0.126857 11.00000 -1.20000 AFIX 0 C28 1 0.447003 0.649428 0.005241 11.00000 0.01951 0.04012 = 0.03021 0.01016 -0.00126 -0.00571 AFIX 43 H28 2 0.543397 0.644374 -0.025273 11.00000 -1.20000 AFIX 0 C29 1 0.380875 0.607557 0.110617 11.00000 0.01805 0.02585 = 0.03188 -0.00236 -0.00687 -0.00333 C30 1 0.455421 0.557308 0.178996 11.00000 0.02014 0.02456 = 0.02758 0.00915 -0.00977 -0.01013 C31 1 0.595560 0.556110 0.149428 11.00000 0.01739 0.04061 = 0.03746 0.01028 0.00116 -0.01408 AFIX 43 H31 2 0.645716 0.590604 0.082884 11.00000 -1.20000 AFIX 0 C32 1 0.661129 0.506417 0.214323 11.00000 0.01667 0.03884 = 0.04423 0.00060 -0.00916 -0.00938 AFIX 43 H32 2 0.756153 0.505868 0.192859 11.00000 -1.20000 AFIX 0 C33 1 0.588341 0.457021 0.311285 11.00000 0.01555 0.03098 = 0.03041 0.00404 -0.01415 -0.00416 C34 1 0.449634 0.461976 0.335367 11.00000 0.02227 0.02563 = 0.02962 0.01128 -0.01469 -0.01280 AFIX 43 H34 2 0.397527 0.429123 0.402424 11.00000 -1.20000 AFIX 0 C35 1 0.142918 0.756020 -0.071046 11.00000 0.04388 0.05729 = 0.02705 0.01448 -0.00959 0.00186 AFIX 137 H35A 2 0.092987 0.702950 -0.086277 11.00000 -1.50000 H35B 2 0.200507 0.783067 -0.143380 11.00000 -1.50000 H35C 2 0.078082 0.815731 -0.023079 11.00000 -1.50000 AFIX 0 C36 1 0.650980 0.399351 0.387453 11.00000 0.02208 0.03915 = 0.05250 -0.00366 -0.01890 0.00062 AFIX 137 H36A 2 0.694705 0.327223 0.354401 11.00000 -1.50000 H36B 2 0.580029 0.393848 0.462948 11.00000 -1.50000 H36C 2 0.719211 0.439231 0.394870 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_250408a3-Pr_a.res in P-1 REM wR2 = 0.1366, GooF = S = 1.157, Restrained GooF = 1.157 for all data REM R1 = 0.0691 for 4594 Fo > 4sig(Fo) and 0.0933 for all 5720 data REM 420 parameters refined using 0 restraints END WGHT 0.0000 13.6559 REM Highest difference peak 1.612, deepest hole -1.341, 1-sigma level 0.197 Q1 1 0.6370 0.5348 0.0047 11.00000 0.05 1.61 ; _shelx_res_checksum 55065 _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 Pr1 Pr 0.12271(4) 0.49005(4) 0.33100(4) 0.01785(14) Uani 1 1 d . . . . . O1 O 0.1456(6) 0.3956(4) 0.1421(4) 0.0276(13) Uani 1 1 d . . . . . O2 O 0.2650(5) 0.3183(4) 0.2390(5) 0.0264(13) Uani 1 1 d . . . . . O3 O 0.1306(5) 0.4199(4) 0.5088(4) 0.0170(11) Uani 1 1 d . . . . . O4 O 0.0706(5) 0.3986(4) 0.6961(4) 0.0230(12) Uani 1 1 d . . . . . O5 O 0.1324(5) 0.6510(4) 0.4227(4) 0.0203(12) Uani 1 1 d . . . . . O6 O 0.0275(5) 0.6442(4) 0.6129(4) 0.0199(12) Uani 1 1 d . . . . . O7 O 0.028(2) 0.4582(14) -0.0261(15) 0.079(6) Uani 0.5 1 d . . P A -1 H7A H 0.108672 0.464493 -0.029059 0.119 Uiso 0.5 1 d R U P A -1 H7B H -0.017698 0.446203 0.044971 0.119 Uiso 0.5 1 d R U P A -1 N1 N 0.2446(6) 0.6081(5) 0.1529(5) 0.0225(15) Uani 1 1 d . . . . . N2 N 0.3846(6) 0.5083(5) 0.2731(5) 0.0195(14) Uani 1 1 d . . . . . C1 C 0.2155(8) 0.3149(7) 0.1618(6) 0.0251(19) Uani 1 1 d . . . . . C2 C 0.2436(8) 0.2116(7) 0.0957(7) 0.0254(19) Uani 1 1 d . . . . . C3 C 0.2241(9) 0.2073(7) -0.0053(7) 0.034(2) Uani 1 1 d . . . . . H3 H 0.189916 0.270672 -0.033299 0.041 Uiso 1 1 calc R U . . . C4 C 0.2548(9) 0.1100(7) -0.0660(7) 0.034(2) Uani 1 1 d . . . . . H4 H 0.245268 0.107078 -0.137417 0.040 Uiso 1 1 calc R U . . . C5 C 0.2991(9) 0.0174(8) -0.0226(7) 0.038(2) Uani 1 1 d . . . . . H5 H 0.317860 -0.049038 -0.064136 0.046 Uiso 1 1 calc R U . . . C6 C 0.3171(9) 0.0189(7) 0.0812(7) 0.032(2) Uani 1 1 d . . . . . C7 C 0.2913(8) 0.1176(7) 0.1375(7) 0.029(2) Uani 1 1 d . . . . . H7 H 0.306331 0.121620 0.206413 0.035 Uiso 1 1 calc R U . . . C8 C 0.3642(10) -0.0828(8) 0.1272(8) 0.040(2) Uani 1 1 d . . . . . H8A H 0.292862 -0.128601 0.149289 0.060 Uiso 1 1 calc R U . . . H8B H 0.383427 -0.065545 0.194090 0.060 Uiso 1 1 calc R U . . . H8C H 0.447138 -0.120744 0.068304 0.060 Uiso 1 1 calc R U . . . C9 C 0.1495(7) 0.3735(6) 0.5939(6) 0.0193(17) Uani 1 1 d . . . . . C10 C 0.2717(8) 0.2890(6) 0.5697(7) 0.0226(18) Uani 1 1 d . . . . . C11 C 0.3190(8) 0.2634(7) 0.6548(7) 0.028(2) Uani 1 1 d . . . . . H11 H 0.270633 0.294983 0.729548 0.033 Uiso 1 1 calc R U . . . C12 C 0.4374(9) 0.1912(7) 0.6313(7) 0.036(2) Uani 1 1 d . . . . . H12 H 0.472582 0.175277 0.689062 0.043 Uiso 1 1 calc R U . . . C13 C 0.5039(9) 0.1429(7) 0.5246(7) 0.030(2) Uani 1 1 d . . . . . H13 H 0.585225 0.093521 0.509044 0.036 Uiso 1 1 calc R U . . . C14 C 0.4544(8) 0.1647(6) 0.4391(7) 0.0255(19) Uani 1 1 d . . . . . C15 C 0.3374(8) 0.2390(6) 0.4626(6) 0.0207(17) Uani 1 1 d . . . . . H15 H 0.302307 0.255551 0.404807 0.025 Uiso 1 1 calc R U . . . C16 C 0.5293(9) 0.1079(7) 0.3221(7) 0.037(2) Uani 1 1 d . . . . . H16A H 0.627602 0.106103 0.299606 0.055 Uiso 1 1 calc R U . . . H16B H 0.499659 0.146586 0.266050 0.055 Uiso 1 1 calc R U . . . H16C H 0.508944 0.034343 0.325434 0.055 Uiso 1 1 calc R U . . . C17 C 0.0879(8) 0.6923(7) 0.5234(7) 0.0229(18) Uani 1 1 d . . . . . C18 C 0.1102(7) 0.8050(6) 0.5366(6) 0.0190(17) Uani 1 1 d . . . . . C19 C 0.1638(8) 0.8642(7) 0.4415(7) 0.0242(18) Uani 1 1 d . . . . . H19 H 0.190772 0.832228 0.367275 0.029 Uiso 1 1 calc R U . . . C20 C 0.1781(8) 0.9699(7) 0.4545(7) 0.030(2) Uani 1 1 d . . . . . H20 H 0.215350 1.010607 0.389210 0.036 Uiso 1 1 calc R U . . . C21 C 0.1379(8) 1.0164(7) 0.5632(8) 0.030(2) Uani 1 1 d . . . . . H21 H 0.146554 1.089426 0.571261 0.036 Uiso 1 1 calc R U . . . C22 C 0.0852(8) 0.9588(7) 0.6608(7) 0.029(2) Uani 1 1 d . . . . . C23 C 0.0708(8) 0.8530(7) 0.6445(7) 0.0257(19) Uani 1 1 d . . . . . H23 H 0.032727 0.812227 0.709531 0.031 Uiso 1 1 calc R U . . . C24 C 0.0422(10) 1.0095(8) 0.7777(8) 0.043(2) Uani 1 1 d . . . . . H24A H 0.120541 1.002258 0.800448 0.065 Uiso 1 1 calc R U . . . H24B H -0.029462 0.973625 0.832108 0.065 Uiso 1 1 calc R U . . . H24C H 0.007280 1.085722 0.777203 0.065 Uiso 1 1 calc R U . . . C25 C 0.1733(8) 0.6553(6) 0.0940(6) 0.0240(18) Uani 1 1 d . . . . . H25 H 0.077553 0.655982 0.124182 0.029 Uiso 1 1 calc R U . . . C26 C 0.2317(9) 0.7037(7) -0.0096(7) 0.031(2) Uani 1 1 d . . . . . C27 C 0.3724(10) 0.6985(7) -0.0553(7) 0.039(2) Uani 1 1 d . . . . . H27 H 0.416782 0.728118 -0.126857 0.047 Uiso 1 1 calc R U . . . C28 C 0.4470(9) 0.6494(7) 0.0052(7) 0.032(2) Uani 1 1 d . . . . . H28 H 0.543397 0.644374 -0.025273 0.039 Uiso 1 1 calc R U . . . C29 C 0.3809(8) 0.6076(7) 0.1106(7) 0.0260(19) Uani 1 1 d . . . . . C30 C 0.4554(8) 0.5573(6) 0.1790(7) 0.0233(18) Uani 1 1 d . . . . . C31 C 0.5956(8) 0.5561(7) 0.1494(8) 0.034(2) Uani 1 1 d . . . . . H31 H 0.645716 0.590604 0.082884 0.041 Uiso 1 1 calc R U . . . C32 C 0.6611(9) 0.5064(7) 0.2143(8) 0.033(2) Uani 1 1 d . . . . . H32 H 0.756153 0.505868 0.192859 0.040 Uiso 1 1 calc R U . . . C33 C 0.5883(8) 0.4570(7) 0.3113(7) 0.0240(18) Uani 1 1 d . . . . . C34 C 0.4496(8) 0.4620(6) 0.3354(7) 0.0235(18) Uani 1 1 d . . . . . H34 H 0.397527 0.429123 0.402424 0.028 Uiso 1 1 calc R U . . . C35 C 0.1429(10) 0.7560(9) -0.0710(8) 0.045(3) Uani 1 1 d . . . . . H35A H 0.092987 0.702950 -0.086277 0.068 Uiso 1 1 calc R U . . . H35B H 0.200507 0.783067 -0.143380 0.068 Uiso 1 1 calc R U . . . H35C H 0.078082 0.815731 -0.023079 0.068 Uiso 1 1 calc R U . . . C36 C 0.6510(9) 0.3994(8) 0.3875(8) 0.037(2) Uani 1 1 d . . . . . H36A H 0.694705 0.327223 0.354401 0.056 Uiso 1 1 calc R U . . . H36B H 0.580029 0.393848 0.462948 0.056 Uiso 1 1 calc R U . . . H36C H 0.719211 0.439231 0.394870 0.056 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 Pr1 0.0160(2) 0.0223(2) 0.0148(2) 0.00266(16) -0.00460(16) -0.00534(17) O1 0.038(4) 0.025(3) 0.018(3) 0.000(2) -0.009(3) -0.006(3) O2 0.021(3) 0.024(3) 0.032(3) -0.007(3) -0.008(2) -0.001(2) O3 0.021(3) 0.021(3) 0.013(2) 0.007(2) -0.010(2) -0.007(2) O4 0.014(3) 0.038(3) 0.014(3) 0.001(2) -0.003(2) 0.000(2) O5 0.023(3) 0.020(3) 0.015(3) -0.003(2) -0.002(2) -0.010(2) O6 0.017(3) 0.023(3) 0.021(3) 0.003(2) -0.006(2) -0.009(2) O7 0.086(15) 0.098(17) 0.059(12) -0.006(10) -0.031(11) -0.022(13) N1 0.023(4) 0.026(4) 0.020(3) 0.000(3) -0.009(3) -0.003(3) N2 0.022(4) 0.013(3) 0.023(3) 0.005(3) -0.007(3) -0.006(3) C1 0.019(4) 0.032(5) 0.018(4) -0.002(4) 0.002(3) -0.009(4) C2 0.019(4) 0.032(5) 0.024(4) -0.008(4) -0.004(3) -0.009(4) C3 0.031(5) 0.032(5) 0.037(5) -0.005(4) -0.010(4) -0.005(4) C4 0.045(6) 0.032(5) 0.029(5) 0.004(4) -0.016(4) -0.018(4) C5 0.041(6) 0.037(6) 0.030(5) -0.009(4) -0.003(4) -0.015(5) C6 0.033(5) 0.029(5) 0.030(5) 0.003(4) -0.006(4) -0.008(4) C7 0.032(5) 0.029(5) 0.020(4) -0.004(4) -0.004(4) -0.002(4) C8 0.045(6) 0.042(6) 0.030(5) -0.010(4) -0.008(4) -0.012(5) C9 0.012(4) 0.021(4) 0.024(4) 0.002(3) -0.003(3) -0.008(3) C10 0.023(4) 0.015(4) 0.032(5) 0.003(3) -0.012(4) -0.007(3) C11 0.020(4) 0.038(5) 0.024(4) 0.007(4) -0.011(3) 0.005(4) C12 0.044(6) 0.039(6) 0.029(5) 0.002(4) -0.022(4) 0.006(5) C13 0.025(5) 0.030(5) 0.030(5) 0.007(4) -0.011(4) 0.013(4) C14 0.026(5) 0.019(4) 0.026(4) 0.007(3) -0.003(3) -0.007(4) C15 0.022(4) 0.021(4) 0.018(4) 0.004(3) -0.007(3) -0.001(3) C16 0.031(5) 0.034(5) 0.033(5) 0.002(4) -0.002(4) 0.004(4) C17 0.013(4) 0.030(5) 0.028(5) -0.002(4) -0.011(3) -0.004(4) C18 0.015(4) 0.020(4) 0.023(4) 0.004(3) -0.008(3) -0.006(3) C19 0.024(4) 0.028(5) 0.022(4) 0.003(4) -0.008(3) -0.012(4) C20 0.028(5) 0.031(5) 0.034(5) 0.018(4) -0.013(4) -0.012(4) C21 0.025(5) 0.018(4) 0.051(6) 0.001(4) -0.015(4) -0.007(4) C22 0.026(5) 0.027(5) 0.037(5) 0.000(4) -0.013(4) -0.009(4) C23 0.019(4) 0.032(5) 0.029(5) 0.004(4) -0.012(3) -0.006(4) C24 0.049(6) 0.039(6) 0.044(6) -0.013(5) -0.017(5) -0.010(5) C25 0.021(4) 0.028(5) 0.021(4) 0.000(4) -0.005(3) -0.005(4) C26 0.034(5) 0.030(5) 0.023(4) 0.015(4) -0.005(4) -0.005(4) C27 0.042(6) 0.035(6) 0.025(5) 0.011(4) 0.005(4) -0.009(5) C28 0.020(5) 0.040(6) 0.030(5) 0.010(4) -0.001(4) -0.006(4) C29 0.018(4) 0.026(5) 0.032(5) -0.002(4) -0.007(3) -0.003(4) C30 0.020(4) 0.025(5) 0.028(4) 0.009(4) -0.010(3) -0.010(4) C31 0.017(4) 0.041(6) 0.037(5) 0.010(4) 0.001(4) -0.014(4) C32 0.017(4) 0.039(6) 0.044(5) 0.001(4) -0.009(4) -0.009(4) C33 0.016(4) 0.031(5) 0.030(4) 0.004(4) -0.014(3) -0.004(4) C34 0.022(4) 0.026(5) 0.030(4) 0.011(4) -0.015(4) -0.013(4) C35 0.044(6) 0.057(7) 0.027(5) 0.014(5) -0.010(4) 0.002(5) C36 0.022(5) 0.039(6) 0.053(6) -0.004(5) -0.019(4) 0.001(4) 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' Pr Pr -0.2180 2.8214 '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 O1 Pr1 Pr1 139.18(12) . 2_566 ? O1 Pr1 O3 121.43(16) . 2_566 ? O1 Pr1 N1 70.29(18) . . ? O1 Pr1 N2 97.70(18) . . ? O1 Pr1 C1 25.7(2) . . ? O1 Pr1 C9 103.5(2) . 2_566 ? O2 Pr1 Pr1 120.78(13) . 2_566 ? O2 Pr1 O1 51.55(18) . . ? O2 Pr1 O3 143.71(16) . 2_566 ? O2 Pr1 N1 94.41(19) . . ? O2 Pr1 N2 70.90(18) . . ? O2 Pr1 C1 26.2(2) . . ? O2 Pr1 C9 147.21(19) . 2_566 ? O3 Pr1 Pr1 35.68(9) 2_566 2_566 ? O3 Pr1 Pr1 41.95(12) . 2_566 ? O3 Pr1 O1 132.04(17) . . ? O3 Pr1 O2 86.18(18) . . ? O3 Pr1 O3 77.63(17) . 2_566 ? O3 Pr1 O4 127.35(16) . 2_566 ? O3 Pr1 N1 144.13(17) . . ? O3 Pr1 N2 86.25(17) . . ? O3 Pr1 C1 134.50(18) 2_566 . ? O3 Pr1 C1 108.4(2) . . ? O3 Pr1 C9 103.15(19) . 2_566 ? O3 Pr1 C9 25.53(17) 2_566 2_566 ? O4 Pr1 Pr1 85.47(11) 2_566 2_566 ? O4 Pr1 O1 82.29(18) 2_566 . ? O4 Pr1 O2 132.60(18) 2_566 . ? O4 Pr1 O3 49.86(14) 2_566 2_566 ? O4 Pr1 N1 76.79(18) 2_566 . ? O4 Pr1 N2 133.94(18) 2_566 . ? O4 Pr1 C1 106.6(2) 2_566 . ? O4 Pr1 C9 24.58(18) 2_566 2_566 ? O5 Pr1 Pr1 68.42(12) . 2_566 ? O5 Pr1 O1 146.88(17) . . ? O5 Pr1 O2 141.25(18) . . ? O5 Pr1 O3 79.81(17) . . ? O5 Pr1 O3 67.47(16) . 2_566 ? O5 Pr1 O4 82.97(18) . 2_566 ? O5 Pr1 O6 133.38(17) . 2_566 ? O5 Pr1 N1 77.54(18) . . ? O5 Pr1 N2 72.27(18) . . ? O5 Pr1 C1 157.15(19) . . ? O5 Pr1 C9 71.51(19) . 2_566 ? O6 Pr1 Pr1 65.98(12) 2_566 2_566 ? O6 Pr1 O1 74.13(17) 2_566 . ? O6 Pr1 O2 74.17(17) 2_566 . ? O6 Pr1 O3 70.12(16) 2_566 2_566 ? O6 Pr1 O3 73.03(16) 2_566 . ? O6 Pr1 O4 84.35(17) 2_566 2_566 ? O6 Pr1 N1 141.47(17) 2_566 . ? O6 Pr1 N2 140.28(18) 2_566 . ? O6 Pr1 C1 69.10(19) 2_566 . ? O6 Pr1 C9 78.64(19) 2_566 2_566 ? N1 Pr1 Pr1 143.23(14) . 2_566 ? N1 Pr1 O3 117.61(17) . 2_566 ? N1 Pr1 C1 84.4(2) . . ? N1 Pr1 C9 95.6(2) . 2_566 ? N2 Pr1 Pr1 118.30(13) . 2_566 ? N2 Pr1 O3 138.58(17) . 2_566 ? N2 Pr1 N1 60.51(19) . . ? N2 Pr1 C1 86.7(2) . . ? N2 Pr1 C9 140.12(19) . 2_566 ? C1 Pr1 Pr1 131.89(16) . 2_566 ? C1 Pr1 C9 124.7(2) . 2_566 ? C9 Pr1 Pr1 61.21(14) 2_566 2_566 ? C1 O1 Pr1 90.1(4) . . ? C1 O2 Pr1 95.1(5) . . ? Pr1 O3 Pr1 102.37(17) . 2_566 ? C9 O3 Pr1 171.9(5) . . ? C9 O3 Pr1 85.5(4) . 2_566 ? C9 O4 Pr1 101.2(4) . 2_566 ? C17 O5 Pr1 137.8(5) . . ? C17 O6 Pr1 137.8(5) . 2_566 ? H7A O7 H7B 104.5 . . ? C25 N1 Pr1 119.3(5) . . ? C25 N1 C29 118.4(7) . . ? C29 N1 Pr1 121.4(5) . . ? C30 N2 Pr1 122.7(5) . . ? C34 N2 Pr1 118.8(5) . . ? C34 N2 C30 118.4(7) . . ? O1 C1 Pr1 64.2(4) . . ? O1 C1 O2 121.5(7) . . ? O1 C1 C2 120.7(7) . . ? O2 C1 Pr1 58.7(4) . . ? O2 C1 C2 117.8(8) . . ? C2 C1 Pr1 167.3(5) . . ? C3 C2 C1 121.3(8) . . ? C3 C2 C7 119.8(8) . . ? C7 C2 C1 119.0(7) . . ? C2 C3 H3 120.2 . . ? C2 C3 C4 119.6(9) . . ? C4 C3 H3 120.2 . . ? C3 C4 H4 120.0 . . ? C5 C4 C3 119.9(8) . . ? C5 C4 H4 120.0 . . ? C4 C5 H5 119.2 . . ? C4 C5 C6 121.6(8) . . ? C6 C5 H5 119.2 . . ? C5 C6 C8 120.7(8) . . ? C7 C6 C5 117.1(8) . . ? C7 C6 C8 122.1(8) . . ? C2 C7 H7 119.1 . . ? C6 C7 C2 121.8(8) . . ? C6 C7 H7 119.1 . . ? 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 . . ? O3 C9 Pr1 69.0(4) . 2_566 ? O3 C9 C10 118.2(6) . . ? O4 C9 Pr1 54.2(4) . 2_566 ? O4 C9 O3 122.2(7) . . ? O4 C9 C10 119.5(7) . . ? C10 C9 Pr1 169.1(5) . 2_566 ? C11 C10 C9 119.1(7) . . ? C11 C10 C15 120.5(8) . . ? C15 C10 C9 120.4(7) . . ? C10 C11 H11 120.2 . . ? C10 C11 C12 119.6(8) . . ? C12 C11 H11 120.2 . . ? C11 C12 H12 120.0 . . ? C13 C12 C11 119.9(8) . . ? C13 C12 H12 120.0 . . ? C12 C13 H13 119.5 . . ? C12 C13 C14 121.0(8) . . ? C14 C13 H13 119.5 . . ? C13 C14 C15 118.7(7) . . ? C13 C14 C16 119.7(8) . . ? C15 C14 C16 121.6(7) . . ? C10 C15 C14 120.2(7) . . ? C10 C15 H15 119.9 . . ? C14 C15 H15 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 . . ? O5 C17 C18 117.4(7) . . ? O6 C17 O5 124.4(7) . . ? O6 C17 C18 118.2(7) . . ? C19 C18 C17 120.3(7) . . ? C19 C18 C23 119.3(7) . . ? C23 C18 C17 120.4(7) . . ? C18 C19 H19 120.0 . . ? C18 C19 C20 120.0(8) . . ? C20 C19 H19 120.0 . . ? C19 C20 H20 120.1 . . ? C19 C20 C21 119.7(8) . . ? C21 C20 H20 120.1 . . ? C20 C21 H21 119.1 . . ? C20 C21 C22 121.8(8) . . ? C22 C21 H21 119.1 . . ? C21 C22 C23 116.9(8) . . ? C21 C22 C24 121.5(8) . . ? C23 C22 C24 121.6(8) . . ? C18 C23 C22 122.3(8) . . ? C18 C23 H23 118.9 . . ? C22 C23 H23 118.9 . . ? 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 . . ? N1 C25 H25 118.2 . . ? N1 C25 C26 123.6(8) . . ? C26 C25 H25 118.2 . . ? C25 C26 C35 120.3(8) . . ? C27 C26 C25 117.7(8) . . ? C27 C26 C35 122.0(7) . . ? C26 C27 H27 120.5 . . ? C28 C27 C26 118.9(8) . . ? C28 C27 H27 120.5 . . ? C27 C28 H28 120.0 . . ? C27 C28 C29 120.1(8) . . ? C29 C28 H28 120.0 . . ? N1 C29 C28 121.1(8) . . ? N1 C29 C30 116.9(7) . . ? C28 C29 C30 121.9(7) . . ? N2 C30 C29 117.4(7) . . ? N2 C30 C31 119.3(7) . . ? C31 C30 C29 123.4(7) . . ? C30 C31 H31 119.3 . . ? C32 C31 C30 121.3(8) . . ? C32 C31 H31 119.3 . . ? C31 C32 H32 120.3 . . ? C31 C32 C33 119.4(8) . . ? C33 C32 H32 120.3 . . ? C32 C33 C34 116.0(7) . . ? C32 C33 C36 123.5(7) . . ? C34 C33 C36 120.5(7) . . ? N2 C34 C33 125.6(7) . . ? N2 C34 H34 117.2 . . ? C33 C34 H34 117.2 . . ? 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 . . ? 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 . . ? 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 Pr1 Pr1 4.0772(14) 2_566 ? Pr1 O1 2.601(5) . ? Pr1 O2 2.479(5) . ? Pr1 O3 2.435(5) . ? Pr1 O3 2.790(5) 2_566 ? Pr1 O4 2.464(5) 2_566 ? Pr1 O5 2.389(5) . ? Pr1 O6 2.421(5) 2_566 ? Pr1 N1 2.692(6) . ? Pr1 N2 2.668(6) . ? Pr1 C1 2.890(8) . ? Pr1 C9 2.980(8) 2_566 ? O1 C1 1.253(10) . ? O2 C1 1.283(9) . ? O3 C9 1.288(9) . ? O4 C9 1.263(9) . ? O5 C17 1.270(9) . ? O6 C17 1.269(9) . ? O7 H7A 0.8701 . ? O7 H7B 0.8700 . ? N1 C25 1.337(10) . ? N1 C29 1.352(10) . ? N2 C30 1.345(9) . ? N2 C34 1.317(9) . ? C1 C2 1.488(11) . ? C2 C3 1.377(11) . ? C2 C7 1.399(12) . ? C3 H3 0.9500 . ? C3 C4 1.388(12) . ? C4 H4 0.9500 . ? C4 C5 1.382(13) . ? C5 H5 0.9500 . ? C5 C6 1.402(12) . ? C6 C7 1.382(12) . ? C6 C8 1.500(13) . ? C7 H7 0.9500 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 C10 1.498(11) . ? C10 C11 1.373(11) . ? C10 C15 1.381(11) . ? C11 H11 0.9500 . ? C11 C12 1.384(12) . ? C12 H12 0.9500 . ? C12 C13 1.369(12) . ? C13 H13 0.9500 . ? C13 C14 1.386(11) . ? C14 C15 1.387(11) . ? C14 C16 1.522(11) . ? C15 H15 0.9500 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.498(11) . ? C18 C19 1.383(10) . ? C18 C23 1.388(11) . ? C19 H19 0.9500 . ? C19 C20 1.384(11) . ? C20 H20 0.9500 . ? C20 C21 1.389(12) . ? C21 H21 0.9500 . ? C21 C22 1.391(12) . ? C22 C23 1.393(11) . ? C22 C24 1.498(12) . ? C23 H23 0.9500 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25 0.9500 . ? C25 C26 1.396(11) . ? C26 C27 1.390(12) . ? C26 C35 1.522(12) . ? C27 H27 0.9500 . ? C27 C28 1.385(12) . ? C28 H28 0.9500 . ? C28 C29 1.391(11) . ? C29 C30 1.468(11) . ? C30 C31 1.404(11) . ? C31 H31 0.9500 . ? C31 C32 1.364(12) . ? C32 H32 0.9500 . ? C32 C33 1.378(11) . ? C33 C34 1.394(10) . ? C33 C36 1.497(11) . ? C34 H34 0.9500 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 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 Pr1 O1 C1 O2 -13.4(7) . . . . ? Pr1 O1 C1 C2 166.6(6) . . . . ? Pr1 O2 C1 O1 14.1(8) . . . . ? Pr1 O2 C1 C2 -165.9(6) . . . . ? Pr1 O3 C9 O4 -10.7(7) 2_566 . . . ? Pr1 O3 C9 C10 170.9(6) 2_566 . . . ? Pr1 O4 C9 O3 12.3(8) 2_566 . . . ? Pr1 O4 C9 C10 -169.3(5) 2_566 . . . ? Pr1 O5 C17 O6 7.3(12) . . . . ? Pr1 O5 C17 C18 -173.5(5) . . . . ? Pr1 O6 C17 O5 -32.6(12) 2_566 . . . ? Pr1 O6 C17 C18 148.2(5) 2_566 . . . ? Pr1 N1 C25 C26 -169.6(6) . . . . ? Pr1 N1 C29 C28 166.1(6) . . . . ? Pr1 N1 C29 C30 -11.7(10) . . . . ? Pr1 N2 C30 C29 3.7(10) . . . . ? Pr1 N2 C30 C31 -174.9(6) . . . . ? Pr1 N2 C34 C33 174.7(6) . . . . ? Pr1 C1 C2 C3 126(3) . . . . ? Pr1 C1 C2 C7 -55(3) . . . . ? Pr1 C9 C10 C11 -72(3) 2_566 . . . ? Pr1 C9 C10 C15 110(3) 2_566 . . . ? O1 C1 C2 C3 16.1(11) . . . . ? O1 C1 C2 C7 -164.1(7) . . . . ? O2 C1 C2 C3 -163.8(7) . . . . ? O2 C1 C2 C7 15.9(11) . . . . ? O3 C9 C10 C11 159.2(7) . . . . ? O3 C9 C10 C15 -19.7(10) . . . . ? O4 C9 C10 C11 -19.2(11) . . . . ? O4 C9 C10 C15 161.9(7) . . . . ? O5 C17 C18 C19 6.9(11) . . . . ? O5 C17 C18 C23 -176.5(7) . . . . ? O6 C17 C18 C19 -173.9(7) . . . . ? O6 C17 C18 C23 2.8(11) . . . . ? N1 C25 C26 C27 2.5(13) . . . . ? N1 C25 C26 C35 -179.8(8) . . . . ? N1 C29 C30 N2 5.3(11) . . . . ? N1 C29 C30 C31 -176.2(8) . . . . ? N2 C30 C31 C32 -0.1(13) . . . . ? C1 C2 C3 C4 178.4(8) . . . . ? C1 C2 C7 C6 178.9(7) . . . . ? C2 C3 C4 C5 2.7(13) . . . . ? C3 C2 C7 C6 -1.4(13) . . . . ? C3 C4 C5 C6 -1.4(14) . . . . ? C4 C5 C6 C7 -1.3(13) . . . . ? C4 C5 C6 C8 179.5(8) . . . . ? C5 C6 C7 C2 2.7(13) . . . . ? C7 C2 C3 C4 -1.4(12) . . . . ? C8 C6 C7 C2 -178.1(8) . . . . ? C9 C10 C11 C12 -175.3(8) . . . . ? C9 C10 C15 C14 176.8(7) . . . . ? C10 C11 C12 C13 -2.5(14) . . . . ? C11 C10 C15 C14 -2.0(12) . . . . ? C11 C12 C13 C14 -0.1(14) . . . . ? C12 C13 C14 C15 1.6(13) . . . . ? C12 C13 C14 C16 -178.8(8) . . . . ? C13 C14 C15 C10 -0.5(12) . . . . ? C15 C10 C11 C12 3.5(12) . . . . ? C16 C14 C15 C10 179.9(7) . . . . ? C17 C18 C19 C20 176.9(7) . . . . ? C17 C18 C23 C22 -177.7(7) . . . . ? C18 C19 C20 C21 -0.3(12) . . . . ? C19 C18 C23 C22 -1.0(12) . . . . ? C19 C20 C21 C22 1.2(13) . . . . ? C20 C21 C22 C23 -1.8(12) . . . . ? C20 C21 C22 C24 179.9(8) . . . . ? C21 C22 C23 C18 1.7(12) . . . . ? C23 C18 C19 C20 0.2(12) . . . . ? C24 C22 C23 C18 180.0(8) . . . . ? C25 N1 C29 C28 -3.6(12) . . . . ? C25 N1 C29 C30 178.6(7) . . . . ? C25 C26 C27 C28 -2.2(13) . . . . ? C26 C27 C28 C29 -0.8(14) . . . . ? C27 C28 C29 N1 3.9(13) . . . . ? C27 C28 C29 C30 -178.4(8) . . . . ? C28 C29 C30 N2 -172.5(8) . . . . ? C28 C29 C30 C31 6.0(13) . . . . ? C29 N1 C25 C26 0.4(12) . . . . ? C29 C30 C31 C32 -178.6(8) . . . . ? C30 N2 C34 C33 -1.3(12) . . . . ? C30 C31 C32 C33 -0.5(14) . . . . ? C31 C32 C33 C34 0.2(13) . . . . ? C31 C32 C33 C36 179.3(9) . . . . ? C32 C33 C34 N2 0.8(13) . . . . ? C34 N2 C30 C29 179.5(7) . . . . ? C34 N2 C30 C31 1.0(12) . . . . ? C35 C26 C27 C28 -179.8(9) . . . . ? C36 C33 C34 N2 -178.4(8) . . . . ?