#------------------------------------------------------------------------------ #$Date: 2026-06-10 03:21:42 +0100 (Wed, 10 Jun 2026) $ #$Revision: 306539 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064441.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_7064441 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 Nd2 O12, H2 O' _chemical_formula_sum 'C72 H68 N4 Nd2 O13' _chemical_formula_weight 1485.78 _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 88.981(4) _cell_angle_beta 67.262(3) _cell_angle_gamma 81.700(3) _cell_formula_units_Z 1 _cell_length_a 10.7209(10) _cell_length_b 12.6673(12) _cell_length_c 12.6770(13) _cell_measurement_reflns_used 9978 _cell_measurement_temperature 100.0 _cell_measurement_theta_max 28.32 _cell_measurement_theta_min 2.83 _cell_volume 1569.8(3) _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 0.998 _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 0.0464 _diffrn_reflns_av_unetI/netI 0.0426 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _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 24845 _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 26.371 _diffrn_reflns_theta_min 2.825 _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.705 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.5797 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0894 before and 0.0681 after correction. The Ratio of minimum to maximum transmission is 0.7774. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.572 _exptl_crystal_description block _exptl_crystal_F_000 752 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.06 _refine_diff_density_max 1.473 _refine_diff_density_min -1.678 _refine_diff_density_rms 0.149 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 420 _refine_ls_number_reflns 6409 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.088 _refine_ls_R_factor_all 0.0515 _refine_ls_R_factor_gt 0.0451 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+9.6692P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0987 _refine_ls_wR_factor_ref 0.1033 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5782 _reflns_number_total 6409 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj05019g2.cif _cod_data_source_block mo_250401f2-nda_a _cod_database_code 7064441 _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 0.905 _shelx_estimated_absorpt_t_min 0.705 _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: C19(H19), C25(H25), C23(H23), C7(H7), C11(H11), C34(H34), C3(H3), C15(H15), C14(H14), C22(H22), C21(H21), C13(H13), C28(H28), C4(H4), C27(H27), C32(H32), C31(H31), C5(H5) 3.c Idealised Me refined as rotating group: C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C16(H16A,H16B,H16C), C8(H8A,H8B, H8C), C24(H24A,H24B,H24C) ; _shelx_res_file ; TITL mo_250401f2-Nda_a.res in P-1 mo_250401f2-nda_a.res created by SHELXL-2019/3 at 18:36:51 on 15-Apr-2025 REM Old TITL mo_250401f2-Nda in P-1 REM SHELXT solution in P-1 REM R1 0.084, Rweak 0.007, Alpha 0.046, Orientation as input REM Formula found by SHELXT: C37 N2 O6 I CELL 0.71073 10.7209 12.6673 12.677 88.981 67.262 81.7 ZERR 1 0.001 0.0012 0.0013 0.004 0.003 0.003 LATT 1 SFAC C H N Nd O UNIT 72 68 4 2 13 L.S. 10 PLAN 1 SIZE 0.06 0.12 0.22 TEMP -173.15 CONF HTAB O7 O4 BOND $H LIST 4 MORE -1 fmap 2 acta SHEL 999 0.8 OMIT 1 1 1 REM REM REM WGHT 0.027200 9.669201 FVAR 0.48427 ND1 4 0.877146 0.510339 0.668658 11.00000 0.01107 0.02191 = 0.01432 0.00224 -0.00255 -0.00422 O1 5 0.868695 0.579386 0.491794 11.00000 0.01503 0.02418 = 0.02050 0.00497 -0.00852 -0.00573 O2 5 0.930580 0.598963 0.304916 11.00000 0.01245 0.03035 = 0.01548 0.00030 -0.00298 -0.00183 O6 5 0.973080 0.355362 0.387075 11.00000 0.01462 0.02433 = 0.01696 0.00274 -0.00304 -0.00884 O5 5 0.868605 0.348903 0.577262 11.00000 0.01939 0.02798 = 0.01665 -0.00020 -0.00148 -0.00966 O4 5 0.854183 0.603911 0.856672 11.00000 0.03889 0.03111 = 0.02072 0.00598 -0.00950 -0.01278 O3 5 0.734854 0.680817 0.761268 11.00000 0.01509 0.03457 = 0.03197 -0.01213 -0.00422 -0.00332 N2 3 0.616654 0.492028 0.724954 11.00000 0.01679 0.02134 = 0.02345 0.00263 -0.00664 -0.00452 N1 3 0.756516 0.392467 0.845899 11.00000 0.01496 0.02349 = 0.01984 -0.00030 -0.00115 -0.00372 C17 1 0.912448 0.308156 0.476679 11.00000 0.00812 0.02671 = 0.02254 0.00081 -0.00557 -0.00209 C1 1 0.850193 0.625345 0.407735 11.00000 0.01186 0.02263 = 0.01888 0.00188 -0.00445 -0.00417 C9 1 0.783380 0.685033 0.837711 11.00000 0.01800 0.03078 = 0.01505 -0.00243 0.00405 -0.01230 C18 1 0.891152 0.194860 0.462842 11.00000 0.01028 0.01957 = 0.02632 0.00076 -0.00568 0.00041 C10 1 0.755631 0.787837 0.903886 11.00000 0.01744 0.03572 = 0.02542 -0.00060 0.00018 -0.01195 C2 1 0.729741 0.710225 0.429822 11.00000 0.01892 0.01886 = 0.02073 0.00211 -0.00576 -0.00222 C19 1 0.929908 0.147659 0.354175 11.00000 0.01501 0.02502 = 0.02953 0.00265 -0.00578 -0.00482 AFIX 43 H19 2 0.967800 0.188054 0.288555 11.00000 -1.20000 AFIX 0 C25 1 0.551710 0.539110 0.663190 11.00000 0.01908 0.02851 = 0.02646 0.00381 -0.00641 -0.00761 AFIX 43 H25 2 0.604375 0.572044 0.595964 11.00000 -1.20000 AFIX 0 C29 1 0.544463 0.443382 0.820088 11.00000 0.01782 0.02355 = 0.02523 0.00554 -0.00264 -0.00499 C23 1 0.835423 0.135973 0.559212 11.00000 0.01429 0.03034 = 0.02683 0.00528 -0.00426 -0.00678 AFIX 43 H23 2 0.807265 0.167648 0.633726 11.00000 -1.20000 AFIX 0 C30 1 0.618893 0.392696 0.888215 11.00000 0.02020 0.02894 = 0.02305 0.00055 -0.00363 -0.00368 C26 1 0.411293 0.544693 0.688367 11.00000 0.01631 0.02365 = 0.03527 0.00093 -0.00984 -0.00306 C7 1 0.662096 0.761826 0.538103 11.00000 0.01678 0.02407 = 0.02030 0.00150 -0.00462 -0.00337 AFIX 43 H7 2 0.696501 0.745864 0.596199 11.00000 -1.20000 AFIX 0 C11 1 0.708021 0.882293 0.862790 11.00000 0.02497 0.04295 = 0.02155 -0.00430 -0.00211 -0.00765 AFIX 43 H11 2 0.693193 0.878634 0.793836 11.00000 -1.20000 AFIX 0 C36 1 0.347339 0.601678 0.613772 11.00000 0.02286 0.03824 = 0.04154 0.00332 -0.01528 -0.00532 AFIX 137 H36A 2 0.299975 0.672072 0.648979 11.00000 -1.50000 H36B 2 0.281545 0.560100 0.604689 11.00000 -1.50000 H36C 2 0.418428 0.610349 0.538578 11.00000 -1.50000 AFIX 0 C34 1 0.827199 0.344974 0.904881 11.00000 0.01986 0.03117 = 0.02216 0.00412 -0.00673 -0.00357 AFIX 43 H34 2 0.923410 0.344237 0.874154 11.00000 -1.20000 AFIX 0 C20 1 0.913992 0.042051 0.340129 11.00000 0.01520 0.02268 = 0.03992 -0.00337 -0.00979 0.00091 C3 1 0.682257 0.735397 0.344150 11.00000 0.03280 0.02790 = 0.02269 -0.00008 -0.01170 0.00395 AFIX 43 H3 2 0.730320 0.703017 0.269638 11.00000 -1.20000 AFIX 0 C12 1 0.681722 0.981321 0.919627 11.00000 0.03047 0.03862 = 0.03310 0.00000 -0.00531 -0.00880 C15 1 0.774644 0.792870 1.004810 11.00000 0.02749 0.03589 = 0.03001 -0.00049 -0.00740 -0.00905 AFIX 43 H15 2 0.808051 0.729849 1.033242 11.00000 -1.20000 AFIX 0 C6 1 0.544474 0.836554 0.561325 11.00000 0.02110 0.02485 = 0.02770 0.00220 -0.00551 0.00209 C14 1 0.745093 0.890055 1.065514 11.00000 0.03987 0.04878 = 0.02414 -0.00261 -0.01324 -0.01674 AFIX 43 H14 2 0.755939 0.892655 1.136293 11.00000 -1.20000 AFIX 0 C22 1 0.821359 0.029812 0.545149 11.00000 0.02348 0.02758 = 0.04388 0.01237 -0.01130 -0.00895 AFIX 43 H22 2 0.784338 -0.011009 0.610585 11.00000 -1.20000 AFIX 0 C21 1 0.860775 -0.016525 0.436931 11.00000 0.02203 0.02255 = 0.05471 0.00159 -0.01734 -0.00769 AFIX 43 H21 2 0.851373 -0.089021 0.428735 11.00000 -1.20000 AFIX 0 C13 1 0.700028 0.982819 1.023272 11.00000 0.04060 0.03745 = 0.03307 -0.00648 -0.00921 -0.01060 AFIX 43 H13 2 0.681171 1.048638 1.065195 11.00000 -1.20000 AFIX 0 C33 1 0.768805 0.296329 1.008805 11.00000 0.03195 0.03121 = 0.02918 0.01300 -0.01025 -0.00844 C28 1 0.403236 0.443495 0.850824 11.00000 0.01864 0.04526 = 0.03788 0.01403 -0.00443 -0.01124 AFIX 43 H28 2 0.352818 0.408297 0.917127 11.00000 -1.20000 AFIX 0 C4 1 0.563998 0.808216 0.367372 11.00000 0.03627 0.04218 = 0.03243 -0.00006 -0.01884 0.01173 AFIX 43 H4 2 0.529621 0.824393 0.309293 11.00000 -1.20000 AFIX 0 C27 1 0.338341 0.494101 0.785567 11.00000 0.01395 0.04470 = 0.03779 0.00259 -0.00517 -0.00739 AFIX 43 H27 2 0.242988 0.494441 0.807140 11.00000 -1.20000 AFIX 0 C32 1 0.628778 0.301750 1.053569 11.00000 0.03464 0.03556 = 0.02699 0.01512 -0.00247 -0.00787 AFIX 43 H32 2 0.583841 0.272397 1.125532 11.00000 -1.20000 AFIX 0 C31 1 0.553248 0.350054 0.993648 11.00000 0.02927 0.03318 = 0.03396 0.00757 0.00008 -0.01185 AFIX 43 H31 2 0.456548 0.353993 1.024711 11.00000 -1.20000 AFIX 0 C5 1 0.495892 0.857481 0.475950 11.00000 0.02310 0.03314 = 0.03534 0.00121 -0.00760 0.00773 AFIX 43 H5 2 0.414365 0.906462 0.491457 11.00000 -1.20000 AFIX 0 C35 1 0.857534 0.244708 1.068560 11.00000 0.03922 0.04902 = 0.03227 0.02165 -0.01127 -0.00396 AFIX 137 H35A 2 0.916898 0.181692 1.023115 11.00000 -1.50000 H35B 2 0.799577 0.223141 1.144261 11.00000 -1.50000 H35C 2 0.913889 0.295687 1.077206 11.00000 -1.50000 AFIX 0 C16 1 0.636684 1.082782 0.872362 11.00000 0.04273 0.03809 = 0.03740 -0.00671 -0.00669 -0.00501 AFIX 137 H16A 2 0.709630 1.127340 0.849123 11.00000 -1.50000 H16B 2 0.554067 1.121617 0.931294 11.00000 -1.50000 H16C 2 0.617002 1.065513 0.805864 11.00000 -1.50000 AFIX 0 C8 1 0.470614 0.892004 0.678178 11.00000 0.03260 0.03280 = 0.02863 -0.00439 -0.00155 0.00792 AFIX 137 H8A 2 0.504081 0.855080 0.732864 11.00000 -1.50000 H8B 2 0.372174 0.890676 0.703393 11.00000 -1.50000 H8C 2 0.487696 0.966210 0.674044 11.00000 -1.50000 AFIX 0 C24 1 0.957304 -0.008447 0.221728 11.00000 0.04256 0.03805 = 0.05085 -0.01287 -0.01959 -0.01026 AFIX 137 H24A 2 0.879502 0.001597 0.198251 11.00000 -1.50000 H24B 2 0.988429 -0.084959 0.222756 11.00000 -1.50000 H24C 2 1.032044 0.025298 0.167455 11.00000 -1.50000 AFIX 0 PART -1 O7 5 0.969882 0.542208 1.024911 10.50000 0.08597 0.06028 = 0.09159 0.00133 -0.05673 -0.00363 AFIX 3 H7A 2 0.970742 0.511958 0.963521 10.50000 -1.50000 H7B 2 0.976252 0.602698 0.991011 10.50000 -1.50000 AFIX 0 HKLF 4 REM mo_250401f2-Nda_a.res in P-1 REM wR2 = 0.1033, GooF = S = 1.088, Restrained GooF = 1.088 for all data REM R1 = 0.0451 for 5782 Fo > 4sig(Fo) and 0.0515 for all 6409 data REM 420 parameters refined using 0 restraints END WGHT 0.0272 9.6692 REM Highest difference peak 1.473, deepest hole -1.678, 1-sigma level 0.149 Q1 1 0.3650 0.4666 0.9997 11.00000 0.05 1.47 ; _shelx_res_checksum 49458 _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 Nd1 Nd 0.87715(2) 0.51034(2) 0.66866(2) 0.01633(9) Uani 1 1 d . . . . . O1 O 0.8687(3) 0.5794(3) 0.4918(3) 0.0192(7) Uani 1 1 d . . . . . O2 O 0.9306(3) 0.5990(3) 0.3049(3) 0.0203(7) Uani 1 1 d . . . . . O6 O 0.9731(3) 0.3554(3) 0.3871(3) 0.0190(7) Uani 1 1 d . . . . . O5 O 0.8686(3) 0.3489(3) 0.5773(3) 0.0224(7) Uani 1 1 d . . . . . O4 O 0.8542(4) 0.6039(3) 0.8567(3) 0.0301(8) Uani 1 1 d . . . . . O3 O 0.7349(3) 0.6808(3) 0.7613(3) 0.0286(8) Uani 1 1 d . . . . . N2 N 0.6167(4) 0.4920(3) 0.7250(3) 0.0207(8) Uani 1 1 d . . . . . N1 N 0.7565(4) 0.3925(3) 0.8459(3) 0.0210(8) Uani 1 1 d . . . . . C17 C 0.9124(4) 0.3082(4) 0.4767(4) 0.0193(9) Uani 1 1 d . . . . . C1 C 0.8502(4) 0.6253(4) 0.4077(4) 0.0181(9) Uani 1 1 d . . . . . C9 C 0.7834(5) 0.6850(4) 0.8377(4) 0.0235(11) Uani 1 1 d . . . . . C18 C 0.8912(4) 0.1949(4) 0.4628(4) 0.0194(9) Uani 1 1 d . . . . . C10 C 0.7556(5) 0.7878(4) 0.9039(4) 0.0279(11) Uani 1 1 d . . . . . C2 C 0.7297(5) 0.7102(4) 0.4298(4) 0.0202(10) Uani 1 1 d . . . . . C19 C 0.9299(5) 0.1477(4) 0.3542(4) 0.0239(10) Uani 1 1 d . . . . . H19 H 0.967800 0.188054 0.288555 0.029 Uiso 1 1 calc R U . . . C25 C 0.5517(5) 0.5391(4) 0.6632(4) 0.0250(11) Uani 1 1 d . . . . . H25 H 0.604375 0.572044 0.595964 0.030 Uiso 1 1 calc R U . . . C29 C 0.5445(5) 0.4434(4) 0.8201(4) 0.0238(10) Uani 1 1 d . . . . . C23 C 0.8354(5) 0.1360(4) 0.5592(4) 0.0246(10) Uani 1 1 d . . . . . H23 H 0.807265 0.167648 0.633726 0.030 Uiso 1 1 calc R U . . . C30 C 0.6189(5) 0.3927(4) 0.8882(4) 0.0255(11) Uani 1 1 d . . . . . C26 C 0.4113(5) 0.5447(4) 0.6884(5) 0.0251(11) Uani 1 1 d . . . . . C7 C 0.6621(5) 0.7618(4) 0.5381(4) 0.0211(10) Uani 1 1 d . . . . . H7 H 0.696501 0.745864 0.596199 0.025 Uiso 1 1 calc R U . . . C11 C 0.7080(5) 0.8823(5) 0.8628(4) 0.0316(12) Uani 1 1 d . . . . . H11 H 0.693193 0.878634 0.793836 0.038 Uiso 1 1 calc R U . . . C36 C 0.3473(5) 0.6017(5) 0.6138(5) 0.0333(12) Uani 1 1 d . . . . . H36A H 0.299975 0.672072 0.648979 0.050 Uiso 1 1 calc R U . . . H36B H 0.281545 0.560100 0.604689 0.050 Uiso 1 1 calc R U . . . H36C H 0.418428 0.610349 0.538578 0.050 Uiso 1 1 calc R U . . . C34 C 0.8272(5) 0.3450(4) 0.9049(4) 0.0249(10) Uani 1 1 d . . . . . H34 H 0.923410 0.344237 0.874154 0.030 Uiso 1 1 calc R U . . . C20 C 0.9140(5) 0.0421(4) 0.3401(5) 0.0265(11) Uani 1 1 d . . . . . C3 C 0.6823(6) 0.7354(4) 0.3441(4) 0.0284(11) Uani 1 1 d . . . . . H3 H 0.730320 0.703017 0.269638 0.034 Uiso 1 1 calc R U . . . C12 C 0.6817(6) 0.9813(5) 0.9196(5) 0.0358(13) Uani 1 1 d . . . . . C15 C 0.7746(6) 0.7929(5) 1.0048(5) 0.0318(12) Uani 1 1 d . . . . . H15 H 0.808051 0.729849 1.033242 0.038 Uiso 1 1 calc R U . . . C6 C 0.5445(5) 0.8366(4) 0.5613(4) 0.0264(11) Uani 1 1 d . . . . . C14 C 0.7451(6) 0.8901(5) 1.0655(5) 0.0362(13) Uani 1 1 d . . . . . H14 H 0.755939 0.892655 1.136293 0.043 Uiso 1 1 calc R U . . . C22 C 0.8214(5) 0.0298(4) 0.5451(5) 0.0318(12) Uani 1 1 d . . . . . H22 H 0.784338 -0.011009 0.610585 0.038 Uiso 1 1 calc R U . . . C21 C 0.8608(5) -0.0165(4) 0.4369(5) 0.0319(12) Uani 1 1 d . . . . . H21 H 0.851373 -0.089021 0.428735 0.038 Uiso 1 1 calc R U . . . C13 C 0.7000(6) 0.9828(5) 1.0233(5) 0.0380(13) Uani 1 1 d . . . . . H13 H 0.681171 1.048638 1.065195 0.046 Uiso 1 1 calc R U . . . C33 C 0.7688(6) 0.2963(4) 1.0088(5) 0.0310(12) Uani 1 1 d . . . . . C28 C 0.4032(5) 0.4435(5) 0.8508(5) 0.0354(13) Uani 1 1 d . . . . . H28 H 0.352818 0.408297 0.917127 0.042 Uiso 1 1 calc R U . . . C4 C 0.5640(6) 0.8082(5) 0.3674(5) 0.0371(14) Uani 1 1 d . . . . . H4 H 0.529621 0.824393 0.309293 0.045 Uiso 1 1 calc R U . . . C27 C 0.3383(5) 0.4941(5) 0.7856(5) 0.0333(12) Uani 1 1 d . . . . . H27 H 0.242988 0.494441 0.807140 0.040 Uiso 1 1 calc R U . . . C32 C 0.6288(6) 0.3017(5) 1.0536(5) 0.0352(13) Uani 1 1 d . . . . . H32 H 0.583841 0.272397 1.125532 0.042 Uiso 1 1 calc R U . . . C31 C 0.5532(6) 0.3501(4) 0.9936(5) 0.0352(13) Uani 1 1 d . . . . . H31 H 0.456548 0.353993 1.024711 0.042 Uiso 1 1 calc R U . . . C5 C 0.4959(6) 0.8575(4) 0.4759(5) 0.0329(12) Uani 1 1 d . . . . . H5 H 0.414365 0.906462 0.491457 0.040 Uiso 1 1 calc R U . . . C35 C 0.8575(6) 0.2447(5) 1.0686(5) 0.0415(15) Uani 1 1 d . . . . . H35A H 0.916898 0.181692 1.023115 0.062 Uiso 1 1 calc R U . . . H35B H 0.799577 0.223141 1.144261 0.062 Uiso 1 1 calc R U . . . H35C H 0.913889 0.295687 1.077206 0.062 Uiso 1 1 calc R U . . . C16 C 0.6367(7) 1.0828(5) 0.8724(5) 0.0421(15) Uani 1 1 d . . . . . H16A H 0.709630 1.127340 0.849123 0.063 Uiso 1 1 calc R U . . . H16B H 0.554067 1.121617 0.931294 0.063 Uiso 1 1 calc R U . . . H16C H 0.617002 1.065513 0.805864 0.063 Uiso 1 1 calc R U . . . C8 C 0.4706(6) 0.8920(5) 0.6782(5) 0.0358(13) Uani 1 1 d . . . . . H8A H 0.504081 0.855080 0.732864 0.054 Uiso 1 1 calc R U . . . H8B H 0.372174 0.890676 0.703393 0.054 Uiso 1 1 calc R U . . . H8C H 0.487696 0.966210 0.674044 0.054 Uiso 1 1 calc R U . . . C24 C 0.9573(7) -0.0084(5) 0.2217(6) 0.0427(15) Uani 1 1 d . . . . . H24A H 0.879502 0.001597 0.198251 0.064 Uiso 1 1 calc R U . . . H24B H 0.988429 -0.084959 0.222756 0.064 Uiso 1 1 calc R U . . . H24C H 1.032044 0.025298 0.167455 0.064 Uiso 1 1 calc R U . . . O7 O 0.9699(13) 0.5422(8) 1.0249(11) 0.073(3) Uani 0.5 1 d . . P A -1 H7A H 0.970742 0.511958 0.963521 0.110 Uiso 0.5 1 d R U P A -1 H7B H 0.976252 0.602698 0.991011 0.110 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 Nd1 0.01107(13) 0.02191(14) 0.01432(13) 0.00224(9) -0.00255(9) -0.00422(9) O1 0.0150(16) 0.0242(17) 0.0205(16) 0.0050(13) -0.0085(13) -0.0057(13) O2 0.0125(15) 0.0303(18) 0.0155(16) 0.0003(13) -0.0030(13) -0.0018(13) O6 0.0146(16) 0.0243(17) 0.0170(16) 0.0027(13) -0.0030(13) -0.0088(13) O5 0.0194(17) 0.0280(18) 0.0166(16) -0.0002(13) -0.0015(13) -0.0097(14) O4 0.039(2) 0.031(2) 0.0207(18) 0.0060(15) -0.0095(16) -0.0128(17) O3 0.0151(17) 0.035(2) 0.032(2) -0.0121(16) -0.0042(15) -0.0033(15) N2 0.017(2) 0.021(2) 0.023(2) 0.0026(16) -0.0066(16) -0.0045(16) N1 0.0150(19) 0.023(2) 0.020(2) -0.0003(16) -0.0012(16) -0.0037(16) C17 0.008(2) 0.027(2) 0.023(2) 0.0008(19) -0.0056(18) -0.0021(18) C1 0.012(2) 0.023(2) 0.019(2) 0.0019(18) -0.0044(18) -0.0042(18) C9 0.018(2) 0.031(3) 0.015(2) -0.0024(19) 0.0040(18) -0.012(2) C18 0.010(2) 0.020(2) 0.026(2) 0.0008(18) -0.0057(18) 0.0004(17) C10 0.017(2) 0.036(3) 0.025(3) -0.001(2) 0.000(2) -0.012(2) C2 0.019(2) 0.019(2) 0.021(2) 0.0021(18) -0.0058(19) -0.0022(18) C19 0.015(2) 0.025(3) 0.030(3) 0.003(2) -0.006(2) -0.0048(19) C25 0.019(2) 0.029(3) 0.026(3) 0.004(2) -0.006(2) -0.008(2) C29 0.018(2) 0.024(2) 0.025(3) 0.0055(19) -0.003(2) -0.0050(19) C23 0.014(2) 0.030(3) 0.027(3) 0.005(2) -0.004(2) -0.0068(19) C30 0.020(2) 0.029(3) 0.023(3) 0.001(2) -0.004(2) -0.004(2) C26 0.016(2) 0.024(3) 0.035(3) 0.001(2) -0.010(2) -0.0031(19) C7 0.017(2) 0.024(2) 0.020(2) 0.0015(18) -0.0046(19) -0.0034(19) C11 0.025(3) 0.043(3) 0.022(3) -0.004(2) -0.002(2) -0.008(2) C36 0.023(3) 0.038(3) 0.042(3) 0.003(2) -0.015(2) -0.005(2) C34 0.020(2) 0.031(3) 0.022(2) 0.004(2) -0.007(2) -0.004(2) C20 0.015(2) 0.023(3) 0.040(3) -0.003(2) -0.010(2) 0.0009(19) C3 0.033(3) 0.028(3) 0.023(3) 0.000(2) -0.012(2) 0.004(2) C12 0.030(3) 0.039(3) 0.033(3) 0.000(2) -0.005(2) -0.009(2) C15 0.027(3) 0.036(3) 0.030(3) 0.000(2) -0.007(2) -0.009(2) C6 0.021(3) 0.025(3) 0.028(3) 0.002(2) -0.006(2) 0.002(2) C14 0.040(3) 0.049(4) 0.024(3) -0.003(2) -0.013(2) -0.017(3) C22 0.023(3) 0.028(3) 0.044(3) 0.012(2) -0.011(2) -0.009(2) C21 0.022(3) 0.023(3) 0.055(4) 0.002(2) -0.017(3) -0.008(2) C13 0.041(3) 0.037(3) 0.033(3) -0.006(2) -0.009(3) -0.011(3) C33 0.032(3) 0.031(3) 0.029(3) 0.013(2) -0.010(2) -0.008(2) C28 0.019(3) 0.045(3) 0.038(3) 0.014(3) -0.004(2) -0.011(2) C4 0.036(3) 0.042(3) 0.032(3) 0.000(2) -0.019(3) 0.012(3) C27 0.014(2) 0.045(3) 0.038(3) 0.003(3) -0.005(2) -0.007(2) C32 0.035(3) 0.036(3) 0.027(3) 0.015(2) -0.002(2) -0.008(2) C31 0.029(3) 0.033(3) 0.034(3) 0.008(2) 0.000(2) -0.012(2) C5 0.023(3) 0.033(3) 0.035(3) 0.001(2) -0.008(2) 0.008(2) C35 0.039(3) 0.049(4) 0.032(3) 0.022(3) -0.011(3) -0.004(3) C16 0.043(4) 0.038(3) 0.037(3) -0.007(3) -0.007(3) -0.005(3) C8 0.033(3) 0.033(3) 0.029(3) -0.004(2) -0.002(2) 0.008(2) C24 0.043(4) 0.038(3) 0.051(4) -0.013(3) -0.020(3) -0.010(3) O7 0.086(9) 0.060(7) 0.092(9) 0.001(6) -0.057(8) -0.004(6) 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' Nd Nd -0.1943 3.0179 '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' 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 Nd1 Nd1 35.77(6) 2_766 2_766 ? O1 Nd1 Nd1 42.24(7) . 2_766 ? O1 Nd1 O1 78.00(11) . 2_766 ? O1 Nd1 O2 127.57(10) . 2_766 ? O1 Nd1 O4 132.18(11) . . ? O1 Nd1 O3 86.30(12) . . ? O1 Nd1 N2 85.38(11) . . ? O1 Nd1 N1 143.97(11) . . ? O1 Nd1 C1 103.24(11) . 2_766 ? O1 Nd1 C1 25.26(11) 2_766 2_766 ? O1 Nd1 C9 134.59(11) 2_766 . ? O1 Nd1 C9 108.25(13) . . ? O2 Nd1 Nd1 85.41(7) 2_766 2_766 ? O2 Nd1 O1 49.71(10) 2_766 2_766 ? O2 Nd1 O4 82.12(12) 2_766 . ? O2 Nd1 O3 132.33(11) 2_766 . ? O2 Nd1 N2 134.33(12) 2_766 . ? O2 Nd1 N1 76.48(11) 2_766 . ? O2 Nd1 C1 24.73(11) 2_766 2_766 ? O2 Nd1 C9 106.62(13) 2_766 . ? O6 Nd1 Nd1 66.59(7) 2_766 2_766 ? O6 Nd1 O1 73.51(11) 2_766 . ? O6 Nd1 O1 70.65(10) 2_766 2_766 ? O6 Nd1 O2 84.41(11) 2_766 2_766 ? O6 Nd1 O4 73.72(11) 2_766 . ? O6 Nd1 O3 73.74(11) 2_766 . ? O6 Nd1 N2 139.91(12) 2_766 . ? O6 Nd1 N1 141.20(11) 2_766 . ? O6 Nd1 C1 79.05(12) 2_766 2_766 ? O6 Nd1 C9 68.65(12) 2_766 . ? O5 Nd1 Nd1 68.22(7) . 2_766 ? O5 Nd1 O1 79.93(11) . . ? O5 Nd1 O1 67.18(10) . 2_766 ? O5 Nd1 O2 82.69(11) . 2_766 ? O5 Nd1 O6 133.73(11) . 2_766 ? O5 Nd1 O4 146.67(11) . . ? O5 Nd1 O3 141.74(11) . . ? O5 Nd1 N2 72.25(12) . . ? O5 Nd1 N1 77.21(11) . . ? O5 Nd1 C1 70.99(12) . 2_766 ? O5 Nd1 C9 157.29(12) . . ? O4 Nd1 Nd1 139.30(8) . 2_766 ? O4 Nd1 O1 121.29(11) . 2_766 ? O4 Nd1 N2 98.32(12) . . ? O4 Nd1 N1 70.47(12) . . ? O4 Nd1 C1 103.59(13) . 2_766 ? O4 Nd1 C9 25.91(13) . . ? O3 Nd1 Nd1 121.09(9) . 2_766 ? O3 Nd1 O1 143.85(11) . 2_766 ? O3 Nd1 O4 51.45(12) . . ? O3 Nd1 N2 71.18(12) . . ? O3 Nd1 N1 94.72(12) . . ? O3 Nd1 C1 147.25(12) . 2_766 ? O3 Nd1 C9 25.91(13) . . ? N2 Nd1 Nd1 117.63(9) . 2_766 ? N2 Nd1 O1 138.14(11) . 2_766 ? N2 Nd1 N1 61.30(12) . . ? N2 Nd1 C1 139.93(12) . 2_766 ? N2 Nd1 C9 87.05(13) . . ? N1 Nd1 Nd1 142.68(8) . 2_766 ? N1 Nd1 O1 117.01(11) . 2_766 ? N1 Nd1 C1 95.19(12) . 2_766 ? N1 Nd1 C9 84.79(13) . . ? C1 Nd1 Nd1 61.01(9) 2_766 2_766 ? C9 Nd1 Nd1 132.03(9) . 2_766 ? C9 Nd1 C1 125.03(14) . 2_766 ? Nd1 O1 Nd1 102.00(11) . 2_766 ? C1 O1 Nd1 85.8(3) . 2_766 ? C1 O1 Nd1 171.9(3) . . ? C1 O2 Nd1 101.8(3) . 2_766 ? C17 O6 Nd1 137.3(3) . 2_766 ? C17 O5 Nd1 137.8(3) . . ? C9 O4 Nd1 90.5(3) . . ? C9 O3 Nd1 95.7(3) . . ? C25 N2 Nd1 119.0(3) . . ? C25 N2 C29 118.4(4) . . ? C29 N2 Nd1 122.3(3) . . ? C30 N1 Nd1 120.8(3) . . ? C34 N1 Nd1 120.0(3) . . ? C34 N1 C30 118.4(4) . . ? O6 C17 O5 124.7(4) . . ? O6 C17 C18 117.5(4) . . ? O5 C17 C18 117.8(4) . . ? O1 C1 Nd1 69.0(2) . 2_766 ? O1 C1 C2 119.5(4) . . ? O2 C1 Nd1 53.5(2) . 2_766 ? O2 C1 O1 121.4(4) . . ? O2 C1 C2 119.1(4) . . ? C2 C1 Nd1 167.9(3) . 2_766 ? O4 C9 Nd1 63.6(3) . . ? O4 C9 O3 120.6(4) . . ? O4 C9 C10 120.9(5) . . ? O3 C9 Nd1 58.4(2) . . ? O3 C9 C10 118.5(5) . . ? C10 C9 Nd1 167.3(3) . . ? C19 C18 C17 120.5(4) . . ? C23 C18 C17 119.8(4) . . ? C23 C18 C19 119.6(5) . . ? C11 C10 C9 119.4(5) . . ? C15 C10 C9 121.8(5) . . ? C15 C10 C11 118.8(5) . . ? C7 C2 C1 120.3(4) . . ? C3 C2 C1 119.8(4) . . ? C3 C2 C7 119.9(4) . . ? C18 C19 H19 119.4 . . ? C18 C19 C20 121.1(5) . . ? C20 C19 H19 119.4 . . ? N2 C25 H25 117.2 . . ? N2 C25 C26 125.5(5) . . ? C26 C25 H25 117.2 . . ? N2 C29 C30 117.3(4) . . ? N2 C29 C28 119.9(5) . . ? C28 C29 C30 122.8(5) . . ? C18 C23 H23 120.4 . . ? C18 C23 C22 119.3(5) . . ? C22 C23 H23 120.4 . . ? N1 C30 C29 117.1(4) . . ? N1 C30 C31 120.4(5) . . ? C31 C30 C29 122.5(5) . . ? C25 C26 C36 121.3(5) . . ? C27 C26 C25 115.7(5) . . ? C27 C26 C36 123.1(5) . . ? C2 C7 H7 119.7 . . ? C6 C7 C2 120.5(5) . . ? C6 C7 H7 119.7 . . ? C10 C11 H11 118.8 . . ? C12 C11 C10 122.3(5) . . ? C12 C11 H11 118.8 . . ? C26 C36 H36A 109.5 . . ? C26 C36 H36B 109.5 . . ? C26 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? N1 C34 H34 117.9 . . ? N1 C34 C33 124.3(5) . . ? C33 C34 H34 117.9 . . ? C19 C20 C24 120.6(5) . . ? C21 C20 C19 118.7(5) . . ? C21 C20 C24 120.7(5) . . ? C2 C3 H3 120.1 . . ? C2 C3 C4 119.7(5) . . ? C4 C3 H3 120.1 . . ? C11 C12 C13 117.1(6) . . ? C11 C12 C16 122.0(5) . . ? C13 C12 C16 120.9(5) . . ? C10 C15 H15 119.9 . . ? C10 C15 C14 120.2(6) . . ? C14 C15 H15 119.9 . . ? C7 C6 C8 120.8(5) . . ? C5 C6 C7 118.6(5) . . ? C5 C6 C8 120.6(5) . . ? C15 C14 H14 119.8 . . ? C13 C14 C15 120.4(5) . . ? C13 C14 H14 119.8 . . ? C23 C22 H22 119.7 . . ? C21 C22 C23 120.7(5) . . ? C21 C22 H22 119.7 . . ? C20 C21 H21 119.7 . . ? C22 C21 C20 120.6(5) . . ? C22 C21 H21 119.7 . . ? C12 C13 H13 119.4 . . ? C14 C13 C12 121.1(5) . . ? C14 C13 H13 119.4 . . ? C34 C33 C35 120.2(5) . . ? C32 C33 C34 116.8(5) . . ? C32 C33 C35 123.0(5) . . ? C29 C28 H28 119.8 . . ? C27 C28 C29 120.3(5) . . ? C27 C28 H28 119.8 . . ? C3 C4 H4 120.1 . . ? C3 C4 C5 119.9(5) . . ? C5 C4 H4 120.1 . . ? C26 C27 H27 119.9 . . ? C28 C27 C26 120.2(5) . . ? C28 C27 H27 119.9 . . ? C33 C32 H32 120.0 . . ? C33 C32 C31 120.0(5) . . ? C31 C32 H32 120.0 . . ? C30 C31 H31 120.0 . . ? C32 C31 C30 120.0(5) . . ? C32 C31 H31 120.0 . . ? C6 C5 C4 121.3(5) . . ? C6 C5 H5 119.4 . . ? C4 C5 H5 119.4 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C12 C16 H16A 109.5 . . ? C12 C16 H16B 109.5 . . ? C12 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 . . ? C20 C24 H24A 109.5 . . ? C20 C24 H24B 109.5 . . ? C20 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? H7A O7 H7B 89.3 . . ? 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 Nd1 Nd1 4.0529(6) 2_766 ? Nd1 O1 2.422(3) . ? Nd1 O1 2.785(3) 2_766 ? Nd1 O2 2.444(3) 2_766 ? Nd1 O6 2.417(3) 2_766 ? Nd1 O5 2.399(3) . ? Nd1 O4 2.590(4) . ? Nd1 O3 2.475(3) . ? Nd1 N2 2.646(4) . ? Nd1 N1 2.673(4) . ? Nd1 C1 2.976(4) 2_766 ? Nd1 C9 2.892(5) . ? O1 C1 1.274(5) . ? O2 C1 1.272(5) . ? O6 C17 1.260(6) . ? O5 C17 1.266(6) . ? O4 C9 1.264(6) . ? O3 C9 1.270(6) . ? N2 C25 1.319(6) . ? N2 C29 1.350(6) . ? N1 C30 1.361(6) . ? N1 C34 1.336(6) . ? C17 C18 1.509(7) . ? C1 C2 1.494(6) . ? C9 C10 1.491(7) . ? C18 C19 1.394(7) . ? C18 C23 1.392(7) . ? C10 C11 1.404(8) . ? C10 C15 1.375(8) . ? C2 C7 1.401(6) . ? C2 C3 1.382(7) . ? C19 H19 0.9500 . ? C19 C20 1.396(7) . ? C25 H25 0.9500 . ? C25 C26 1.404(7) . ? C29 C30 1.470(7) . ? C29 C28 1.410(7) . ? C23 H23 0.9500 . ? C23 C22 1.397(7) . ? C30 C31 1.389(7) . ? C26 C36 1.490(7) . ? C26 C27 1.383(7) . ? C7 H7 0.9500 . ? C7 C6 1.397(7) . ? C11 H11 0.9500 . ? C11 C12 1.395(8) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C34 H34 0.9500 . ? C34 C33 1.397(7) . ? C20 C21 1.389(8) . ? C20 C24 1.512(8) . ? C3 H3 0.9500 . ? C3 C4 1.389(7) . ? C12 C13 1.402(8) . ? C12 C16 1.504(9) . ? C15 H15 0.9500 . ? C15 C14 1.393(8) . ? C6 C5 1.378(8) . ? C6 C8 1.511(7) . ? C14 H14 0.9500 . ? C14 C13 1.384(9) . ? C22 H22 0.9500 . ? C22 C21 1.383(8) . ? C21 H21 0.9500 . ? C13 H13 0.9500 . ? C33 C32 1.376(8) . ? C33 C35 1.505(8) . ? C28 H28 0.9500 . ? C28 C27 1.370(8) . ? C4 H4 0.9500 . ? C4 C5 1.393(8) . ? C27 H27 0.9500 . ? C32 H32 0.9500 . ? C32 C31 1.387(8) . ? C31 H31 0.9500 . ? C5 H5 0.9500 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? O7 H7A 0.8698 . ? O7 H7B 0.8702 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O7 H7A O4 0.87 2.36 2.899(12) 120.1 . yes 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 Nd1 O1 C1 O2 11.2(4) 2_766 . . . ? Nd1 O1 C1 C2 -170.4(4) 2_766 . . . ? Nd1 O2 C1 O1 -13.0(5) 2_766 . . . ? Nd1 O2 C1 C2 168.5(3) 2_766 . . . ? Nd1 O6 C17 O5 31.4(7) 2_766 . . . ? Nd1 O6 C17 C18 -148.4(3) 2_766 . . . ? Nd1 O5 C17 O6 -5.8(7) . . . . ? Nd1 O5 C17 C18 174.0(3) . . . . ? Nd1 O4 C9 O3 13.2(4) . . . . ? Nd1 O4 C9 C10 -166.4(4) . . . . ? Nd1 O3 C9 O4 -13.9(5) . . . . ? Nd1 O3 C9 C10 165.7(3) . . . . ? Nd1 N2 C25 C26 -173.9(4) . . . . ? Nd1 N2 C29 C30 -4.6(6) . . . . ? Nd1 N2 C29 C28 174.9(4) . . . . ? Nd1 N1 C30 C29 11.2(6) . . . . ? Nd1 N1 C30 C31 -166.4(4) . . . . ? Nd1 N1 C34 C33 169.4(4) . . . . ? Nd1 C1 C2 C7 -112.8(15) 2_766 . . . ? Nd1 C1 C2 C3 69.3(17) 2_766 . . . ? Nd1 C9 C10 C11 56.6(19) . . . . ? Nd1 C9 C10 C15 -123.8(16) . . . . ? O1 C1 C2 C7 19.3(7) . . . . ? O1 C1 C2 C3 -158.6(5) . . . . ? O2 C1 C2 C7 -162.2(4) . . . . ? O2 C1 C2 C3 19.9(7) . . . . ? O6 C17 C18 C19 -3.9(6) . . . . ? O6 C17 C18 C23 174.5(4) . . . . ? O5 C17 C18 C19 176.2(4) . . . . ? O5 C17 C18 C23 -5.3(6) . . . . ? O4 C9 C10 C11 163.9(5) . . . . ? O4 C9 C10 C15 -16.5(7) . . . . ? O3 C9 C10 C11 -15.8(7) . . . . ? O3 C9 C10 C15 163.8(5) . . . . ? N2 C25 C26 C36 178.9(5) . . . . ? N2 C25 C26 C27 -1.2(8) . . . . ? N2 C29 C30 N1 -4.4(7) . . . . ? N2 C29 C30 C31 173.2(5) . . . . ? N2 C29 C28 C27 -1.0(9) . . . . ? N1 C30 C31 C32 -3.5(8) . . . . ? N1 C34 C33 C32 -2.2(8) . . . . ? N1 C34 C33 C35 179.9(5) . . . . ? C17 C18 C19 C20 178.4(4) . . . . ? C17 C18 C23 C22 -177.4(4) . . . . ? C1 C2 C7 C6 -176.1(4) . . . . ? C1 C2 C3 C4 175.0(5) . . . . ? C9 C10 C11 C12 -179.2(5) . . . . ? C9 C10 C15 C14 -178.7(5) . . . . ? C18 C19 C20 C21 -1.2(7) . . . . ? C18 C19 C20 C24 -179.6(5) . . . . ? C18 C23 C22 C21 -0.7(7) . . . . ? C10 C11 C12 C13 -2.3(8) . . . . ? C10 C11 C12 C16 177.2(5) . . . . ? C10 C15 C14 C13 -1.8(8) . . . . ? C2 C7 C6 C5 0.6(8) . . . . ? C2 C7 C6 C8 179.6(5) . . . . ? C2 C3 C4 C5 1.6(9) . . . . ? C19 C18 C23 C22 1.0(7) . . . . ? C19 C20 C21 C22 1.5(7) . . . . ? C25 N2 C29 C30 -179.2(4) . . . . ? C25 N2 C29 C28 0.3(7) . . . . ? C25 C26 C27 C28 0.4(8) . . . . ? C29 N2 C25 C26 0.9(8) . . . . ? C29 C30 C31 C32 179.1(5) . . . . ? C29 C28 C27 C26 0.6(9) . . . . ? C23 C18 C19 C20 -0.1(7) . . . . ? C23 C22 C21 C20 -0.6(8) . . . . ? C30 N1 C34 C33 -0.9(8) . . . . ? C30 C29 C28 C27 178.5(5) . . . . ? C7 C2 C3 C4 -2.9(8) . . . . ? C7 C6 C5 C4 -2.0(9) . . . . ? C11 C10 C15 C14 0.9(8) . . . . ? C11 C12 C13 C14 1.4(9) . . . . ? C36 C26 C27 C28 -179.7(5) . . . . ? C34 N1 C30 C29 -178.6(4) . . . . ? C34 N1 C30 C31 3.8(7) . . . . ? C34 C33 C32 C31 2.5(9) . . . . ? C3 C2 C7 C6 1.8(7) . . . . ? C3 C4 C5 C6 0.9(9) . . . . ? C15 C10 C11 C12 1.2(8) . . . . ? C15 C14 C13 C12 0.6(9) . . . . ? C33 C32 C31 C30 0.2(9) . . . . ? C28 C29 C30 N1 176.2(5) . . . . ? C28 C29 C30 C31 -6.3(8) . . . . ? C35 C33 C32 C31 -179.7(6) . . . . ? C16 C12 C13 C14 -178.2(6) . . . . ? C8 C6 C5 C4 179.0(6) . . . . ? C24 C20 C21 C22 179.9(5) . . . . ?