#------------------------------------------------------------------------------ #$Date: 2026-05-13 01:44:17 +0100 (Wed, 13 May 2026) $ #$Revision: 305943 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064410.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_7064410 loop_ _publ_author_name 'Buzoverov, Mikhail E.' 'Gavrikov, Andrey Vyacheslavovich' 'Babeshkin, Konstantin Andreevich' 'Timokhina, Elena N.' 'Astakhova, Tatiana Yu.' 'Efimov, Nikolay N.' _publ_section_title ; Filling in the Gaps: the Last Unreported Mononuclear Lanthanide tris-Acethylacetonates with 1,10-Phenanthroline for Revealing Structural Trends and Studying the Dynamic Magnetic Properties ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D6NJ00459H _journal_year 2026 _chemical_formula_moiety 'C27 H29 N2 Nd O6' _chemical_formula_sum 'C27 H29 N2 Nd O6' _chemical_formula_weight 621.76 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2025-07-21 _audit_creation_method ; Olex2 1.5 (compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308) ; _audit_update_record ; 2026-02-04 deposited with the CCDC. 2026-05-12 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.810(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.4200(9) _cell_length_b 20.973(2) _cell_length_c 14.6628(14) _cell_measurement_reflns_used 5185 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 26.28 _cell_measurement_theta_min 2.39 _cell_volume 2862.7(5) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _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_unetI/netI 0.0805 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 5190 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.248 _diffrn_reflns_theta_min 1.942 _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.853 _exptl_absorpt_correction_T_max 0.5624 _exptl_absorpt_correction_T_min 0.4457 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1128 before and 0.0801 after correction. The Ratio of minimum to maximum transmission is 0.7925. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'light violet' _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary violet _exptl_crystal_density_diffrn 1.443 _exptl_crystal_description needle _exptl_crystal_F_000 1252 _exptl_crystal_preparation 'Magnetic properties,Luminescent' _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.03 _refine_diff_density_max 1.200 _refine_diff_density_min -0.734 _refine_diff_density_rms 0.138 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 332 _refine_ls_number_reflns 5190 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.083 _refine_ls_R_factor_all 0.0797 _refine_ls_R_factor_gt 0.0467 _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^)+10.2806P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0822 _refine_ls_wR_factor_ref 0.0986 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3863 _reflns_number_total 5190 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj00459h2.cif _cod_data_source_block 1_a_CCDC1 _cod_original_cell_volume 2862.8(5) _cod_database_code 7064410 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.947 _shelx_estimated_absorpt_t_min 0.665 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.95887 0.04113 2.a Aromatic/amide H refined with riding coordinates: C25(H25), C13(H13), C17(H17), C3(H3), C23(H23), C16(H16), C8(H8), C21(H21), C20(H20), C24(H24), C18(H18) 2.b Idealised Me refined as rotating group: C15(H15A,H15B,H15C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C) ; _shelx_res_file ; TITL 1_a.res in P2(1)/n 1_a.res created by SHELXL-2018/3 at 20:31:22 on 10-Jul-2025 REM Old TITL 1 in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.119, Rweak 0.009, Alpha 0.089, Orientation as input REM Formula found by SHELXT: C27 N Nd O7 CELL 0.71073 9.42 20.9735 14.6628 90 98.81 90 ZERR 4 0.0009 0.0022 0.0014 0 0.003 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N Nd O UNIT 108 116 8 4 24 L.S. 10 PLAN 10 SIZE 0.03 0.08 0.24 TEMP -173(2) CONF BOND $H LIST 4 MORE -1 fmap 2 acta OMIT -2 50.5 REM REM REM WGHT 0.000000 10.280600 BASF 0.04113 FVAR 0.84901 ND1 4 0.597313 0.347697 0.326610 11.00000 0.01835 0.02399 = 0.02355 -0.00255 0.00195 0.00046 O6 5 0.756516 0.395762 0.447824 11.00000 0.02257 0.03062 = 0.02838 -0.00930 0.00063 -0.00327 O3 5 0.451455 0.365829 0.180704 11.00000 0.02916 0.03276 = 0.02307 -0.00003 -0.00027 -0.00646 O4 5 0.750044 0.386778 0.220452 11.00000 0.02497 0.03212 = 0.03287 0.00403 0.00352 -0.00147 O5 5 0.536409 0.459182 0.333879 11.00000 0.02999 0.02473 = 0.03252 -0.00372 0.00107 0.00120 O2 5 0.777294 0.265867 0.340455 11.00000 0.02518 0.02687 = 0.03442 -0.00430 0.00532 0.00815 N2 3 0.562674 0.292673 0.486560 11.00000 0.02523 0.02133 = 0.02112 -0.00461 -0.00062 0.00697 O1 5 0.482662 0.245437 0.287843 11.00000 0.03463 0.02184 = 0.03112 -0.00226 -0.00222 -0.00356 N1 3 0.342395 0.351850 0.376338 11.00000 0.01732 0.01874 = 0.02725 -0.00420 -0.00138 0.00293 C26 1 0.428688 0.287155 0.508813 11.00000 0.02702 0.01770 = 0.02510 -0.00552 0.00707 0.00452 C27 1 0.312672 0.318507 0.451009 11.00000 0.02494 0.02389 = 0.02506 -0.01013 0.00138 -0.00324 C22 1 0.401519 0.255765 0.589104 11.00000 0.04000 0.02309 = 0.02523 -0.00346 0.00931 -0.00089 C12 1 0.583551 0.506303 0.382661 11.00000 0.03341 0.02427 = 0.03365 -0.00066 0.01187 -0.00265 C14 1 0.775062 0.449708 0.485709 11.00000 0.02776 0.03050 = 0.02317 -0.00458 0.00504 -0.00931 C25 1 0.670169 0.267413 0.543387 11.00000 0.02570 0.03720 = 0.02771 -0.00307 -0.00137 0.00690 AFIX 43 H25 2 0.764035 0.271264 0.527800 11.00000 -1.20000 AFIX 0 C13 1 0.696948 0.504423 0.456722 11.00000 0.04883 0.02889 = 0.04294 -0.00901 -0.00340 -0.00058 AFIX 43 H13 2 0.722180 0.542953 0.489266 11.00000 -1.20000 AFIX 0 C19 1 0.171622 0.315166 0.473049 11.00000 0.02479 0.02602 = 0.02836 -0.00739 0.00492 -0.00224 C17 1 0.092177 0.378333 0.340723 11.00000 0.01966 0.05096 = 0.02718 -0.00189 -0.00937 0.00666 AFIX 43 H17 2 0.017543 0.398288 0.299647 11.00000 -1.20000 AFIX 0 C3 1 0.658190 0.166469 0.327890 11.00000 0.05613 0.02161 = 0.03103 -0.00097 -0.00105 0.00111 AFIX 43 H3 2 0.671923 0.121775 0.335132 11.00000 -1.20000 AFIX 0 C23 1 0.518707 0.229680 0.647568 11.00000 0.06006 0.02505 = 0.02708 0.00443 0.00415 0.00684 AFIX 43 H23 2 0.504402 0.208189 0.702466 11.00000 -1.20000 AFIX 0 C16 1 0.234554 0.381477 0.324785 11.00000 0.03050 0.03410 = 0.02470 -0.00606 0.00495 0.00175 AFIX 43 H16 2 0.255116 0.406243 0.274155 11.00000 -1.20000 AFIX 0 C4 1 0.779837 0.205115 0.340722 11.00000 0.03714 0.03581 = 0.02410 -0.00447 0.00320 0.01050 C8 1 0.592840 0.424025 0.089026 11.00000 0.03635 0.02996 = 0.04001 0.01128 0.00619 -0.00042 AFIX 43 H8 2 0.589709 0.447611 0.033441 11.00000 -1.20000 AFIX 0 C21 1 0.257558 0.252144 0.609746 11.00000 0.05454 0.03706 = 0.03444 -0.00127 0.02478 -0.00328 AFIX 43 H21 2 0.238680 0.229487 0.662695 11.00000 -1.20000 AFIX 0 C20 1 0.150315 0.280577 0.554610 11.00000 0.03652 0.03816 = 0.05099 -0.00622 0.01734 -0.00380 AFIX 43 H20 2 0.056026 0.277878 0.569818 11.00000 -1.20000 AFIX 0 C2 1 0.516039 0.188917 0.304914 11.00000 0.04220 0.03084 = 0.02575 -0.00353 0.00014 -0.00160 C7 1 0.463853 0.400526 0.110790 11.00000 0.03849 0.02185 = 0.02626 -0.00154 0.00582 -0.00740 C24 1 0.655206 0.235399 0.624904 11.00000 0.04934 0.03280 = 0.02704 -0.00240 -0.01435 0.01005 AFIX 43 H24 2 0.736261 0.218115 0.663515 11.00000 -1.20000 AFIX 0 C15 1 0.891789 0.452961 0.568656 11.00000 0.04903 0.03998 = 0.03891 -0.01382 -0.01289 -0.00423 AFIX 137 H15A 2 0.864852 0.426466 0.618335 11.00000 -1.50000 H15B 2 0.904037 0.497226 0.589803 11.00000 -1.50000 H15C 2 0.982181 0.437301 0.551627 11.00000 -1.50000 AFIX 0 C18 1 0.062882 0.346673 0.414964 11.00000 0.01737 0.04654 = 0.04462 -0.01580 0.00228 0.00670 AFIX 43 H18 2 -0.032740 0.345677 0.428147 11.00000 -1.20000 AFIX 0 C6 1 0.325752 0.416473 0.049068 11.00000 0.03895 0.04606 = 0.03776 0.00945 -0.00634 -0.01144 AFIX 137 H6A 2 0.274222 0.377031 0.029370 11.00000 -1.50000 H6B 2 0.347075 0.439664 -0.005255 11.00000 -1.50000 H6C 2 0.265984 0.443112 0.082878 11.00000 -1.50000 AFIX 0 C1 1 0.393504 0.142143 0.299583 11.00000 0.05123 0.03522 = 0.06307 0.00182 -0.01276 -0.00803 AFIX 137 H1A 2 0.341641 0.148999 0.351810 11.00000 -1.50000 H1B 2 0.431372 0.098557 0.301810 11.00000 -1.50000 H1C 2 0.327853 0.148469 0.241665 11.00000 -1.50000 AFIX 0 C9 1 0.726705 0.415169 0.143664 11.00000 0.03571 0.02922 = 0.04492 0.00857 0.00902 -0.00140 C5 1 0.928353 0.175453 0.359219 11.00000 0.04435 0.02936 = 0.04662 0.00494 0.00944 0.01679 AFIX 137 H5A 2 0.987425 0.192559 0.315414 11.00000 -1.50000 H5B 2 0.920283 0.129091 0.351860 11.00000 -1.50000 H5C 2 0.973288 0.185547 0.422333 11.00000 -1.50000 AFIX 0 C11 1 0.507522 0.569640 0.358990 11.00000 0.06261 0.02388 = 0.05185 -0.00290 -0.00295 0.00421 AFIX 137 H11A 2 0.434690 0.564329 0.304165 11.00000 -1.50000 H11B 2 0.577780 0.601703 0.346563 11.00000 -1.50000 H11C 2 0.461198 0.583621 0.411020 11.00000 -1.50000 AFIX 0 C10 1 0.860226 0.440988 0.108522 11.00000 0.04300 0.05927 = 0.06885 0.03895 0.01743 -0.00429 AFIX 137 H10A 2 0.902272 0.475435 0.149084 11.00000 -1.50000 H10B 2 0.833278 0.457439 0.045699 11.00000 -1.50000 H10C 2 0.930681 0.406634 0.108266 11.00000 -1.50000 AFIX 0 HKLF 5 REM 1_a.res in P2(1)/n REM wR2 = 0.0986, GooF = S = 1.083, Restrained GooF = 1.083 for all data REM R1 = 0.0467 for 3863 Fo > 4sig(Fo) and 0.0797 for all 5190 data REM 332 parameters refined using 0 restraints END WGHT 0.0000 10.2874 REM Highest difference peak 1.200, deepest hole -0.734, 1-sigma level 0.138 Q1 1 0.9063 0.4560 0.1731 11.00000 0.05 1.20 Q2 1 0.2094 0.3466 0.0192 11.00000 0.05 0.97 Q3 1 0.0439 0.3464 0.3245 11.00000 0.05 0.72 Q4 1 0.4953 0.3476 0.3238 11.00000 0.05 0.66 Q5 1 0.6191 0.2826 0.3191 11.00000 0.05 0.56 Q6 1 0.2908 0.3443 0.3361 11.00000 0.05 0.55 Q7 1 1.1072 0.4550 0.1745 11.00000 0.05 0.54 Q8 1 0.7181 0.3484 0.3257 11.00000 0.05 0.54 Q9 1 0.6220 0.4642 0.1922 11.00000 0.05 0.53 Q10 1 0.1536 0.3494 0.3177 11.00000 0.05 0.53 ; _shelx_res_checksum 56954 _shelx_hkl_file ; 2 0 0 1742.92 125.26 1 -4 0 2 3162.58 409.60 -2 4 0 0 3162.58 409.60 1 6 0 016242.08 545.01 1 -8 0 4 169.77 116.75 -2 8 0 0 169.77 116.75 1 10 0 0 3326.69 329.22 1 1 1 016977.88 823.06 1 -2 1 114777.08 239.09 -2 2 1 014777.08 239.09 1 3 1 0 130.79 25.00 1 -4 1 2 5473.67 179.08 -2 4 1 0 5473.67 179.08 1 5 1 0 2885.35 136.13 1 -6 1 3 4646.62 182.79 -2 6 1 0 4646.62 182.79 1 7 1 0 1433.81 136.12 1 -8 1 4 3375.07 213.74 -2 8 1 0 3375.07 213.74 1 9 1 0 73.00 118.17 1 -10 1 5 529.77 97.21 -2 10 1 0 529.77 97.21 1 -11 1 5 1476.13 325.17 -2 11 1 0 1476.13 325.17 1 0 2 037060.90 952.47 -2 0 2 037060.90 952.47 1 1 2 0 5984.68 125.06 1 -2 2 1 1504.22 295.90 -2 2 2 0 1504.22 295.90 1 3 2 0 7997.01 180.92 1 -4 2 2 588.17 64.42 -2 4 2 0 588.17 64.42 1 5 2 0 782.63 85.19 1 -6 2 3 224.30 41.06 -2 6 2 0 224.30 41.06 1 7 2 018054.30 413.18 1 -8 2 4 -38.44 38.44 -2 8 2 0 -38.44 38.44 1 9 2 0 1971.64 182.91 1 -10 2 5 273.10 92.70 -2 10 2 0 273.10 92.70 1 -11 2 5 951.29 225.82 -2 11 2 0 951.29 225.82 1 1 3 012965.79 201.02 1 -2 3 1 1959.04 173.97 -2 2 3 0 1959.04 173.97 1 3 3 0 1692.20 87.28 1 -4 3 2 2632.49 115.48 -2 4 3 0 2632.49 115.48 1 5 3 018046.24 359.22 1 -6 3 3 121.61 54.81 -2 6 3 0 121.61 54.81 1 7 3 0 2399.23 171.66 1 -8 3 4 3405.40 200.80 -2 8 3 0 3405.40 200.80 1 9 3 0 2163.24 179.50 1 -10 3 5 123.09 139.69 -2 10 3 0 123.09 139.69 1 -11 3 5 2018.51 256.50 -2 11 3 0 2018.51 256.50 1 0 4 018831.13 688.34 -2 0 4 018831.13 688.34 1 1 4 0 4382.43 118.59 1 -2 4 1 2258.36 128.62 -2 2 4 0 2258.36 128.62 1 3 4 0 4209.54 139.16 1 -4 4 2 6932.87 201.73 -2 4 4 0 6932.87 201.73 1 5 4 0 4.15 23.95 1 -6 4 310492.93 314.09 -2 6 4 010492.93 314.09 1 7 4 0 3692.89 184.81 1 -8 4 4 420.85 72.57 -2 8 4 0 420.85 72.57 1 9 4 0 2055.66 171.30 1 -10 4 5 1382.03 141.49 -2 10 4 0 1382.03 141.49 1 -11 4 5 590.11 452.60 -2 11 4 0 590.11 452.60 1 1 5 0 12.38 18.34 1 -2 5 122076.85 345.61 -2 2 5 022076.85 345.61 1 3 5 0 203.57 35.41 1 -4 5 2 6908.63 272.03 -2 4 5 0 6908.63 272.03 1 5 5 0 1301.17 104.96 1 -6 5 3 3135.34 151.97 -2 6 5 0 3135.34 151.97 1 7 5 0 1445.98 142.91 1 -8 5 411962.26 356.26 -2 8 5 011962.26 356.26 1 9 5 0 76.20 53.72 1 -10 5 5 -52.03 69.85 -2 10 5 0 -52.03 69.85 1 0 6 0 2113.54 170.85 -2 0 6 0 2113.54 170.85 1 1 6 0 1969.07 133.30 1 -2 6 1 6283.92 174.57 -2 2 6 0 6283.92 174.57 1 3 6 0 345.53 46.89 1 -4 6 219721.58 378.99 -2 4 6 019721.58 378.99 1 5 6 0 56.13 35.91 1 -6 6 3 4189.75 177.71 -2 6 6 0 4189.75 177.71 1 7 6 0 3323.96 170.87 1 -8 6 4 394.87 83.95 -2 8 6 0 394.87 83.95 1 9 6 0 778.28 114.24 1 -10 6 5 3755.27 217.02 -2 10 6 0 3755.27 217.02 1 1 7 0 9788.55 257.94 1 -2 7 1 3551.02 209.66 -2 2 7 0 3551.02 209.66 1 3 7 0 2314.16 128.83 1 -4 7 2 4262.86 166.83 -2 4 7 0 4262.86 166.83 1 5 7 0 7636.64 374.66 1 -6 7 3 43.86 40.01 -2 6 7 0 43.86 40.01 1 7 7 0 206.11 52.33 1 -8 7 4 232.58 78.15 -2 8 7 0 232.58 78.15 1 9 7 0 2395.07 187.38 1 -10 7 5 -75.27 90.38 -2 10 7 0 -75.27 90.38 1 0 8 0 5566.23 318.40 -2 0 8 0 5566.23 318.40 1 1 8 0 3022.83 148.50 1 -2 8 1 971.91 160.00 -2 2 8 0 971.91 160.00 1 3 8 024412.53 434.22 1 -4 8 2 41.92 24.67 -2 4 8 0 41.92 24.67 1 5 8 0 26.62 29.56 1 -6 8 3 2230.81 142.20 -2 6 8 0 2230.81 142.20 1 7 8 0 5485.91 227.60 1 -8 8 4 344.72 70.85 -2 8 8 0 344.72 70.85 1 9 8 0 1833.04 173.32 1 -10 8 5 -54.20 106.41 -2 10 8 0 -54.20 106.41 1 1 9 0 5665.27 217.10 1 -2 9 1 4411.20 172.70 -2 2 9 0 4411.20 172.70 1 3 9 0 35.38 23.65 1 -4 9 2 2129.67 133.49 -2 4 9 0 2129.67 133.49 1 5 9 0 3742.49 174.30 1 -6 9 3 1114.56 117.77 -2 6 9 0 1114.56 117.77 1 7 9 0 168.25 54.09 1 -8 9 4 2187.27 163.32 -2 8 9 0 2187.27 163.32 1 9 9 0 1894.69 159.76 1 -10 9 5 -38.91 122.95 -2 10 9 0 -38.91 122.95 1 0 10 027737.50 719.35 -2 0 10 027737.50 719.35 1 1 10 0 15.51 32.00 1 -2 10 1 4889.03 210.11 -2 2 10 0 4889.03 210.11 1 3 10 0 1907.70 144.00 1 -4 10 212056.20 319.31 -2 4 10 012056.20 319.31 1 5 10 0 -37.89 37.89 1 -6 10 3 3673.15 235.68 -2 6 10 0 3673.15 235.68 1 7 10 0 564.80 86.20 1 -8 10 4 374.20 72.99 -2 8 10 0 374.20 72.99 1 9 10 0 249.84 71.79 1 -10 10 5 3173.03 272.09 -2 10 10 0 3173.03 272.09 1 1 11 0 701.62 100.83 1 -2 11 1 7808.62 289.42 -2 2 11 0 7808.62 289.42 1 3 11 0 182.49 45.81 1 -4 11 2 4372.06 385.13 -2 4 11 0 4372.06 385.13 1 5 11 0 2191.89 146.64 1 -6 11 3 1508.39 139.06 -2 6 11 0 1508.39 139.06 1 7 11 0 -47.09 47.09 1 -8 11 4 4509.20 234.51 -2 8 11 0 4509.20 234.51 1 9 11 0 0.96 71.86 1 -10 11 5 -114.22 155.60 -2 10 11 0 -114.22 155.60 1 0 12 0 5237.86 319.19 -2 0 12 0 5237.86 319.19 1 1 12 0 5742.44 255.69 1 -2 12 1 592.57 84.92 -2 2 12 0 592.57 84.92 1 3 12 010043.76 308.49 1 -4 12 2 2072.37 148.13 -2 4 12 0 2072.37 148.13 1 5 12 0 -39.37 39.37 1 -6 12 3 207.04 64.00 -2 6 12 0 207.04 64.00 1 7 12 0 3668.59 244.92 1 -8 12 4 130.82 92.89 -2 8 12 0 130.82 92.89 1 9 12 0 2128.76 277.89 1 1 13 0 8684.59 319.08 1 -2 13 1 325.00 82.27 -2 2 13 0 325.00 82.27 1 3 13 0 2517.14 187.60 1 -4 13 2 699.25 90.05 -2 4 13 0 699.25 90.05 1 5 13 0 9477.17 316.89 1 -6 13 3 35.24 62.15 -2 6 13 0 35.24 62.15 1 7 13 0 1169.32 140.27 1 -8 13 4 -60.61 64.01 -2 8 13 0 -60.61 64.01 1 9 13 0 2282.85 285.81 1 0 14 0 4301.08 297.94 -2 0 14 0 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4 210.26 55.73 1 6 5 113446.45 322.35 -2 -6 5 413446.45 322.35 1 -5 5 4 818.96 90.06 1 4 5 2 6250.50 258.53 -2 -4 5 4 6250.50 258.53 1 -3 5 4 1059.62 102.58 1 2 5 3 5780.94 209.20 -2 -2 5 4 5780.94 209.20 1 -1 5 4 4649.87 185.66 1 0 5 4 2466.23 143.03 -2 0 5 4 2466.23 143.03 1 1 5 4 541.03 56.50 1 -2 5 5 29.27 24.41 -2 2 5 4 29.27 24.41 1 3 5 4 3266.15 194.95 1 -4 5 615618.47 425.21 -2 4 5 415618.47 425.21 1 5 5 4 6.49 42.75 1 -6 5 7 2675.93 238.85 -2 6 5 4 2675.93 238.85 1 7 5 4 -38.40 87.12 1 -8 5 8 4086.31 273.98 -2 8 5 4 4086.31 273.98 1 9 5 4 -51.45 69.80 1 -10 5 9 3778.06 417.40 -2 10 5 4 3778.06 417.40 1 -10 6 1 314.18 85.91 -2 -10 6 4 314.18 85.91 1 -9 6 4 189.85 78.32 1 8 6 0 3044.32 185.85 -2 -8 6 4 3044.32 185.85 1 -7 6 4 487.18 74.22 1 6 6 1 83.61 29.57 -2 -6 6 4 83.61 29.57 1 -5 6 4 2812.39 157.10 1 4 6 211161.36 338.86 -2 -4 6 411161.36 338.86 1 -3 6 4 226.63 53.18 1 2 6 3 7968.70 254.30 -2 -2 6 4 7968.70 254.30 1 -1 6 4 442.47 58.97 1 0 6 4 294.11 45.13 -2 0 6 4 294.11 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14 10 535.57 338.87 1 5 14 10 1762.45 409.36 1 -7 15 10 143.93 97.59 1 6 15 7 2970.38 225.60 -2 -6 15 10 2970.38 225.60 1 -5 15 10 665.14 133.92 1 4 15 8 2667.43 237.28 -2 -4 15 10 2667.43 237.28 1 -3 15 10 197.35 82.75 1 2 15 9 1314.50 219.06 -2 -2 15 10 1314.50 219.06 1 -1 15 10 156.21 78.17 1 0 15 10 5152.81 318.39 -2 0 15 10 5152.81 318.39 1 1 15 10 128.17 87.81 1 -2 15 11 842.32 258.30 -2 2 15 10 842.32 258.30 1 3 15 10 99.63 363.85 1 -4 15 12 1777.47 594.51 -2 4 15 10 1777.47 594.51 1 5 15 10 185.64 224.88 1 6 16 7 552.21 194.84 -2 -6 16 10 552.21 194.84 1 -5 16 10 440.17 146.23 1 4 16 8 1286.69 166.14 -2 -4 16 10 1286.69 166.14 1 -3 16 10 14.66 143.46 1 2 16 9 3995.36 317.89 -2 -2 16 10 3995.36 317.89 1 -1 16 10 -88.86 88.86 1 0 16 10 290.76 107.23 -2 0 16 10 290.76 107.23 1 1 16 10 472.04 110.28 1 -2 16 11 2459.09 398.29 -2 2 16 10 2459.09 398.29 1 3 16 10 338.46 182.61 1 -4 16 12 428.76 274.69 -2 4 16 10 428.76 274.69 1 6 17 7 414.90 171.04 -2 -6 17 10 414.90 171.04 1 -5 17 10 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11 166.17 79.74 1 5 8 11 -59.35 100.59 1 -6 8 14 2618.10 316.61 -2 6 8 11 2618.10 316.61 1 8 9 7 280.26 557.39 -2 -8 9 11 280.26 557.39 1 -7 9 11 288.13 168.38 1 6 9 8 2037.95 308.11 -2 -6 9 11 2037.95 308.11 1 -5 9 11 1044.28 116.87 1 4 9 9 119.53 54.08 -2 -4 9 11 119.53 54.08 1 -3 9 11 2498.72 241.17 1 2 9 10 2967.26 214.48 -2 -2 9 11 2967.26 214.48 1 -1 9 11 -11.60 31.90 1 0 9 11 1770.33 172.50 -2 0 9 11 1770.33 172.50 1 1 9 11 2885.13 213.35 1 -2 9 12 895.56 96.89 -2 2 9 11 895.56 96.89 1 3 9 11 2224.55 273.22 1 -4 9 13 2471.50 319.51 -2 4 9 11 2471.50 319.51 1 5 9 11 209.16 131.04 1 -6 9 14 342.60 192.00 -2 6 9 11 342.60 192.00 1 8 10 7 -57.84 170.76 -2 -8 10 11 -57.84 170.76 1 -7 10 11 2005.94 452.39 1 6 10 8 -47.78 47.78 -2 -6 10 11 -47.78 47.78 1 -5 10 11 3607.11 216.82 1 4 10 9 71.53 50.52 -2 -4 10 11 71.53 50.52 1 -3 10 11 1136.08 156.49 1 2 10 10 684.44 228.92 -2 -2 10 11 684.44 228.92 1 -1 10 11 4138.68 255.66 1 0 10 11 75.21 48.75 -2 0 10 11 75.21 48.75 1 1 10 11 227.55 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12 175.90 67.05 1 -2 2 13 1113.32 118.80 -2 2 2 12 1113.32 118.80 1 3 2 12 6118.36 283.06 1 -4 2 14 26.73 62.22 -2 4 2 12 26.73 62.22 1 5 2 12 715.62 144.20 1 -6 2 15 854.41 110.70 -2 6 2 12 854.41 110.70 1 -9 3 12 3268.31 619.39 1 8 3 8 -126.17 248.22 -2 -8 3 12 -126.17 248.22 1 -7 3 12 96.52 176.09 1 6 3 9 742.12 224.38 -2 -6 3 12 742.12 224.38 1 -5 3 12 6283.40 413.46 1 4 3 10 237.83 105.46 -2 -4 3 12 237.83 105.46 1 -3 3 12 3669.90 186.63 1 2 3 11 435.65 83.71 -2 -2 3 12 435.65 83.71 1 -1 3 12 1383.15 141.24 1 0 3 12 333.78 55.34 -2 0 3 12 333.78 55.34 1 1 3 12 6295.04 242.95 1 -2 3 13 3419.26 190.69 -2 2 3 12 3419.26 190.69 1 3 3 12 969.70 114.11 1 -4 3 14 -21.31 52.90 -2 4 3 12 -21.31 52.90 1 5 3 12 2212.66 216.57 1 -6 3 15 8.53 111.82 -2 6 3 12 8.53 111.82 1 -9 4 12 -259.36 259.36 1 8 4 8 294.51 746.20 -2 -8 4 12 294.51 746.20 1 -7 4 12 2575.07 881.45 1 6 4 9 388.60 151.08 -2 -6 4 12 388.60 151.08 1 -5 4 12 1632.33 209.43 1 4 4 10 3647.51 353.08 -2 -4 4 12 3647.51 353.08 1 -3 4 12 1228.77 118.61 1 2 4 11 162.02 43.93 -2 -2 4 12 162.02 43.93 1 -1 4 12 1570.25 176.83 1 0 4 12 3732.17 185.78 -2 0 4 12 3732.17 185.78 1 1 4 12 145.75 63.70 1 -2 4 13 2824.39 198.10 -2 2 4 12 2824.39 198.10 1 3 4 12 1056.54 117.93 1 -4 4 14 708.80 96.68 -2 4 4 12 708.80 96.68 1 5 4 12 579.30 151.37 1 -6 4 15 1295.40 734.48 -2 6 4 12 1295.40 734.48 1 -9 5 12 67.89 253.53 1 8 5 8 3671.03 861.24 -2 -8 5 12 3671.03 861.24 1 -7 5 12 -6.70 148.06 1 6 5 9 5009.67 566.14 -2 -6 5 12 5009.67 566.14 1 -5 5 12 -10.61 102.43 1 4 5 10 51.43 53.58 -2 -4 5 12 51.43 53.58 1 -3 5 12 -31.45 31.45 1 2 5 11 8461.28 267.87 -2 -2 5 12 8461.28 267.87 1 -1 5 12 87.29 55.97 1 0 5 12 1584.98 149.26 -2 0 5 12 1584.98 149.26 1 1 5 12 192.29 57.95 1 -2 5 13 6022.93 237.79 -2 2 5 12 6022.93 237.79 1 3 5 12 -20.72 44.09 1 -4 5 14 2800.46 326.75 -2 4 5 12 2800.46 326.75 1 5 5 12 101.27 173.40 1 -6 5 15 -4.07 144.06 -2 6 5 12 -4.07 144.06 1 8 6 8 1181.76 351.76 -2 -8 6 12 1181.76 351.76 1 -7 6 12 602.86 243.00 1 6 6 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77.42 55.90 -2 -2 8 14 77.42 55.90 1 -1 8 14 177.84 69.22 1 0 8 14 526.98 87.44 -2 0 8 14 526.98 87.44 1 1 8 14 3014.42 217.08 1 -2 8 15 106.01 79.51 -2 2 8 14 106.01 79.51 1 3 8 14 1426.62 329.53 1 -4 8 16 -127.95 171.85 -2 4 8 14 -127.95 171.85 1 6 9 11 -46.21 422.19 -2 -6 9 14 -46.21 422.19 1 -5 9 14 1169.20 144.52 1 4 9 12 1167.65 225.56 -2 -4 9 14 1167.65 225.56 1 -3 9 14 -64.85 64.85 1 2 9 13 910.66 112.82 -2 -2 9 14 910.66 112.82 1 -1 9 14 2113.70 189.51 1 0 9 14 518.42 107.23 -2 0 9 14 518.42 107.23 1 1 9 14 55.45 90.95 1 -2 9 15 2207.25 372.52 -2 2 9 14 2207.25 372.52 1 3 9 14 63.13 168.27 1 4 9 14 306.14 170.16 1 6 10 11 3404.92 596.71 -2 -6 10 14 3404.92 596.71 1 -5 10 14 379.26 112.98 1 4 10 12 520.65 112.29 -2 -4 10 14 520.65 112.29 1 -3 10 14 -21.03 85.94 1 2 10 13 2030.19 189.92 -2 -2 10 14 2030.19 189.92 1 -1 10 14 2.98 90.06 1 0 10 14 2359.94 265.17 -2 0 10 14 2359.94 265.17 1 1 10 14 -69.21 69.21 1 -2 10 15 92.68 93.89 -2 2 10 14 92.68 93.89 1 3 10 14 -118.81 241.86 1 6 11 11 -36.69 131.87 -2 -6 11 14 -36.69 131.87 1 -5 11 14 187.88 105.34 1 4 11 12 1293.55 152.37 -2 -4 11 14 1293.55 152.37 1 -3 11 14 70.56 123.56 1 2 11 13 1915.65 209.47 -2 -2 11 14 1915.65 209.47 1 -1 11 14 2466.77 217.25 1 0 11 14 419.00 93.59 -2 0 11 14 419.00 93.59 1 1 11 14 83.16 80.55 1 -2 11 15 2199.03 264.20 -2 2 11 14 2199.03 264.20 1 3 11 14 330.96 320.35 1 -5 12 14 418.34 120.25 1 4 12 12 557.18 127.65 -2 -4 12 14 557.18 127.65 1 -3 12 14 2011.93 193.37 1 2 12 13 3.15 98.71 -2 -2 12 14 3.15 98.71 1 -1 12 14 721.56 111.70 1 0 12 14 678.47 127.36 -2 0 12 14 678.47 127.36 1 1 12 14 1807.89 214.30 1 -2 12 15 788.05 333.08 -2 2 12 14 788.05 333.08 1 4 13 12 -31.55 98.91 -2 -4 13 14 -31.55 98.91 1 -3 13 14 147.33 163.05 1 2 13 13 416.22 125.37 -2 -2 13 14 416.22 125.37 1 -1 13 14 2958.65 238.66 1 0 13 14 -77.21 77.21 -2 0 13 14 -77.21 77.21 1 1 13 14 743.31 209.88 1 -2 13 15 -167.14 250.34 -2 2 13 14 -167.14 250.34 1 4 14 12 91.64 105.61 -2 -4 14 14 91.64 105.61 1 -3 14 14 1710.33 307.24 1 2 14 13 -52.08 173.79 -2 -2 14 14 -52.08 173.79 1 -1 14 14 -18.54 92.05 1 0 14 14 973.62 182.83 -2 0 14 14 973.62 182.83 1 1 14 14 821.80 165.50 1 2 15 13 776.19 258.71 -2 -2 15 14 776.19 258.71 1 -1 15 14 369.74 182.20 1 -7 0 15 833.66 334.14 1 -5 0 15 2983.65 728.65 1 -3 0 15 2766.66 520.62 1 -1 0 15 866.53 181.18 1 1 0 15 1687.48 260.63 1 3 0 15 543.63 152.13 1 -7 1 15 1472.75 343.53 1 6 1 12 -118.26 118.26 -2 -6 1 15 -118.26 118.26 1 -5 1 15 985.05 468.33 1 4 1 13 848.06 254.73 -2 -4 1 15 848.06 254.73 1 -3 1 15 760.36 107.59 1 2 1 14 74.41 76.91 -2 -2 1 15 74.41 76.91 1 -1 1 15 4450.15 258.68 1 0 1 15 821.55 123.65 -2 0 1 15 821.55 123.65 1 1 1 15 112.38 78.97 1 -2 1 16 506.99 104.74 -2 2 1 15 506.99 104.74 1 3 1 15 2292.43 314.60 1 -4 1 17 49.23 121.65 -2 4 1 15 49.23 121.65 1 -7 2 15 -140.07 140.07 1 6 2 12 1227.21 389.31 -2 -6 2 15 1227.21 389.31 1 -5 2 15 863.88 281.37 1 4 2 13 -89.78 125.11 -2 -4 2 15 -89.78 125.11 1 -3 2 15 86.20 109.60 1 2 2 14 4532.17 307.14 -2 -2 2 15 4532.17 307.14 1 -1 2 15 14.48 50.68 1 0 2 15 2110.56 192.00 -2 0 2 15 2110.56 192.00 1 1 2 15 -44.30 86.77 1 -2 2 16 1747.57 183.43 -2 2 2 15 1747.57 183.43 1 3 2 15 15.61 83.48 1 -4 2 17 2371.76 304.98 -2 4 2 15 2371.76 304.98 1 -7 3 15 -143.57 143.57 1 6 3 12 -60.54 193.59 -2 -6 3 15 -60.54 193.59 1 -5 3 15 -129.94 129.94 1 4 3 13 2358.65 405.06 -2 -4 3 15 2358.65 405.06 1 -3 3 15 306.72 125.78 1 2 3 14 19.68 52.35 -2 -2 3 15 19.68 52.35 1 -1 3 15 31.81 103.64 1 0 3 15 2830.16 234.21 -2 0 3 15 2830.16 234.21 1 1 3 15 148.25 101.16 1 -2 3 16 870.99 131.00 -2 2 3 15 870.99 131.00 1 3 3 15 329.43 126.31 1 -4 3 17 299.40 125.08 -2 4 3 15 299.40 125.08 1 -7 4 15 84.86 216.40 1 6 4 12 1530.60 550.44 -2 -6 4 15 1530.60 550.44 1 -5 4 15 499.54 247.01 1 4 4 13 -21.15 122.45 -2 -4 4 15 -21.15 122.45 1 -3 4 15 1468.28 142.18 1 2 4 14 1014.97 172.57 -2 -2 4 15 1014.97 172.57 1 -1 4 15 126.24 81.08 1 0 4 15 494.67 113.72 -2 0 4 15 494.67 113.72 1 1 4 15 1502.37 170.97 1 -2 4 16 646.88 119.22 -2 2 4 15 646.88 119.22 1 3 4 15 -37.84 103.24 1 4 4 15 743.83 155.54 1 6 5 12 144.53 198.62 -2 -6 5 15 144.53 198.62 1 -5 5 15 1377.24 473.05 1 4 5 13 -75.18 136.30 -2 -4 5 15 -75.18 136.30 1 -3 5 15 1553.32 264.17 1 2 5 14 315.88 71.03 -2 -2 5 15 315.88 71.03 1 -1 5 15 5749.86 294.36 1 0 5 15 168.33 78.37 -2 0 5 15 168.33 78.37 1 1 5 15 104.05 69.07 1 -2 5 16 -74.58 76.54 -2 2 5 15 -74.58 76.54 1 3 5 15 3676.75 265.23 1 6 6 12 622.50 236.36 -2 -6 6 15 622.50 236.36 1 -5 6 15 1997.23 566.35 1 4 6 13 -88.86 88.86 -2 -4 6 15 -88.86 88.86 1 -3 6 15 1759.31 219.16 1 2 6 14 610.50 112.39 -2 -2 6 15 610.50 112.39 1 -1 6 15 136.05 74.80 1 0 6 15 1246.92 145.47 -2 0 6 15 1246.92 145.47 1 1 6 15 3710.58 225.14 1 -2 6 16 227.39 91.51 -2 2 6 15 227.39 91.51 1 3 6 15 224.55 157.16 1 6 7 12 228.40 539.88 -2 -6 7 15 228.40 539.88 1 -5 7 15 19.96 146.12 1 4 7 13 3537.89 347.39 -2 -4 7 15 3537.89 347.39 1 -3 7 15 46.32 85.11 1 2 7 14 572.53 109.81 -2 -2 7 15 572.53 109.81 1 -1 7 15 546.84 99.97 1 0 7 15 2572.51 199.43 -2 0 7 15 2572.51 199.43 1 1 7 15 46.97 63.73 1 -2 7 16 2277.14 246.49 -2 2 7 15 2277.14 246.49 1 3 7 15 703.62 136.73 1 6 8 12 1603.68 493.26 -2 -6 8 15 1603.68 493.26 1 -5 8 15 -154.93 226.81 1 4 8 13 -119.23 122.61 -2 -4 8 15 -119.23 122.61 1 -3 8 15 74.65 97.80 1 2 8 14 2660.67 192.28 -2 -2 8 15 2660.67 192.28 1 -1 8 15 62.06 64.65 1 0 8 15 1124.84 148.40 -2 0 8 15 1124.84 148.40 1 1 8 15 79.40 75.82 1 -2 8 16 487.73 150.94 -2 2 8 15 487.73 150.94 1 3 8 15 -22.61 124.61 1 -5 9 15 1327.01 364.59 1 4 9 13 1473.78 265.39 -2 -4 9 15 1473.78 265.39 1 -3 9 15 828.93 147.12 1 2 9 14 -58.25 75.49 -2 -2 9 15 -58.25 75.49 1 -1 9 15 1820.60 175.78 1 0 9 15 743.16 167.23 -2 0 9 15 743.16 167.23 1 1 9 15 -82.44 82.44 1 -2 9 16 691.70 185.95 -2 2 9 15 691.70 185.95 1 -5 10 15 2732.17 233.18 1 4 10 13 -51.59 84.02 -2 -4 10 15 -51.59 84.02 1 -3 10 15 1694.89 217.02 1 2 10 14 39.80 82.07 -2 -2 10 15 39.80 82.07 1 -1 10 15 813.82 143.23 1 0 10 15 91.89 122.79 -2 0 10 15 91.89 122.79 1 1 10 15 2899.72 365.00 1 -2 10 16 34.97 125.27 -2 2 10 15 34.97 125.27 1 4 11 13 24.70 111.09 -2 -4 11 15 24.70 111.09 1 -3 11 15 591.22 132.10 1 2 11 14 266.22 81.20 -2 -2 11 15 266.22 81.20 1 -1 11 15 1726.23 217.07 1 0 11 15 383.18 108.84 -2 0 11 15 383.18 108.84 1 1 11 15 -47.24 101.68 1 -3 12 15 -130.67 130.67 1 2 12 14 2496.75 250.33 -2 -2 12 15 2496.75 250.33 1 -1 12 15 13.08 96.08 1 0 12 15 282.77 184.61 -2 0 12 15 282.77 184.61 1 2 13 14 267.24 123.18 -2 -2 13 15 267.24 123.18 1 -1 13 15 180.39 95.34 1 -6 0 16 266.26 228.07 1 4 0 14 963.08 359.60 -2 -4 0 16 963.08 359.60 1 -2 0 16 4022.13 884.10 1 0 0 16 29.82 113.29 -2 0 0 16 29.82 113.29 1 2 0 16 1682.86 353.72 1 6 1 13 1325.35 339.45 -2 -6 1 16 1325.35 339.45 1 -5 1 16 232.55 160.18 1 4 1 14 707.50 300.71 -2 -4 1 16 707.50 300.71 1 -3 1 16 1507.36 167.79 1 2 1 15 -18.93 91.10 -2 -2 1 16 -18.93 91.10 1 -1 1 16 884.91 156.53 1 0 1 16 1727.44 187.52 -2 0 1 16 1727.44 187.52 1 1 1 16 150.18 77.84 1 -2 1 17 -66.08 95.55 -2 2 1 16 -66.08 95.55 1 3 1 16 885.11 213.60 1 6 2 13 192.81 186.34 -2 -6 2 16 192.81 186.34 1 -5 2 16 1695.28 355.35 1 4 2 14 -131.54 217.46 -2 -4 2 16 -131.54 217.46 1 -3 2 16 650.73 107.34 1 2 2 15 153.54 75.60 -2 -2 2 16 153.54 75.60 1 -1 2 16 1736.70 193.28 1 0 2 16 63.51 115.53 -2 0 2 16 63.51 115.53 1 1 2 16 1734.16 178.51 1 -2 2 17 163.05 121.39 -2 2 2 16 163.05 121.39 1 6 3 13 -6.36 216.40 -2 -6 3 16 -6.36 216.40 1 -5 3 16 -132.86 132.86 1 4 3 14 -19.75 173.44 -2 -4 3 16 -19.75 173.44 1 -3 3 16 1848.13 188.73 1 2 3 15 71.78 74.86 -2 -2 3 16 71.78 74.86 1 -1 3 16 1575.89 226.11 1 0 3 16 639.89 118.22 -2 0 3 16 639.89 118.22 1 1 3 16 204.39 93.85 1 -2 3 17 14.13 110.72 -2 2 3 16 14.13 110.72 1 -5 4 16 1051.71 336.27 1 4 4 14 1219.30 282.92 -2 -4 4 16 1219.30 282.92 1 -3 4 16 18.09 101.21 1 2 4 15 3072.94 235.09 -2 -2 4 16 3072.94 235.09 1 -1 4 16 661.72 147.55 1 0 4 16 70.25 86.56 -2 0 4 16 70.25 86.56 1 1 4 16 1031.59 164.97 1 -2 4 17 1593.74 231.82 -2 2 4 16 1593.74 231.82 1 -5 5 16 -157.07 157.07 1 4 5 14 2139.31 373.68 -2 -4 5 16 2139.31 373.68 1 -3 5 16 -128.67 128.67 1 2 5 15 29.98 80.42 -2 -2 5 16 29.98 80.42 1 -1 5 16 38.88 82.07 1 0 5 16 3321.99 395.09 -2 0 5 16 3321.99 395.09 1 1 5 16 -86.60 86.60 1 -2 5 17 23.97 239.18 -2 2 5 16 23.97 239.18 1 -5 6 16 527.75 197.27 1 4 6 14 702.40 143.97 -2 -4 6 16 702.40 143.97 1 -3 6 16 266.09 148.96 1 2 6 15 2931.79 252.45 -2 -2 6 16 2931.79 252.45 1 -1 6 16 286.82 102.92 1 0 6 16 271.91 85.01 -2 0 6 16 271.91 85.01 1 1 6 16 90.23 111.14 1 -2 6 17 1009.56 175.42 -2 2 6 16 1009.56 175.42 1 -5 7 16 43.49 221.70 1 4 7 14 420.14 118.38 -2 -4 7 16 420.14 118.38 1 -3 7 16 2429.02 326.27 1 2 7 15 385.08 90.37 -2 -2 7 16 385.08 90.37 1 -1 7 16 1502.09 170.88 1 0 7 16 309.47 92.28 -2 0 7 16 309.47 92.28 1 1 7 16 106.71 115.17 1 4 8 14 -108.43 117.00 -2 -4 8 16 -108.43 117.00 1 -3 8 16 201.57 138.56 1 2 8 15 -12.84 76.98 -2 -2 8 16 -12.84 76.98 1 -1 8 16 1680.20 180.12 1 0 8 16 -83.21 83.21 -2 0 8 16 -83.21 83.21 1 1 8 16 3076.68 320.44 1 -3 9 16 897.15 166.42 1 2 9 15 250.41 103.71 -2 -2 9 16 250.41 103.71 1 -1 9 16 -76.36 76.36 1 0 9 16 915.09 146.94 -2 0 9 16 915.09 146.94 1 2 10 15 1389.83 189.34 -2 -2 10 16 1389.83 189.34 1 -1 10 16 -43.51 84.35 1 -3 0 17 215.34 158.06 1 -1 0 17 2839.79 405.95 1 1 0 17 681.22 267.52 1 4 1 15 247.48 201.36 -2 -4 1 17 247.48 201.36 1 -3 1 17 2236.68 218.05 1 2 1 16 99.10 128.42 -2 -2 1 17 99.10 128.42 1 -1 1 17 136.02 115.61 1 0 1 17 1000.52 162.16 -2 0 1 17 1000.52 162.16 1 1 1 17 952.76 170.37 1 4 2 15 2236.24 391.84 -2 -4 2 17 2236.24 391.84 1 -3 2 17 296.24 113.06 1 2 2 16 1508.35 210.19 -2 -2 2 17 1508.35 210.19 1 -1 2 17 2.18 100.88 1 0 2 17 477.45 126.20 -2 0 2 17 477.45 126.20 1 1 2 17 103.37 124.86 1 4 3 15 572.92 297.49 -2 -4 3 17 572.92 297.49 1 -3 3 17 165.95 84.99 1 2 3 16 805.97 128.48 -2 -2 3 17 805.97 128.48 1 -1 3 17 -50.59 111.30 1 0 3 17 1864.16 199.97 -2 0 3 17 1864.16 199.97 1 -3 4 17 -103.42 103.42 1 2 4 16 390.17 176.52 -2 -2 4 17 390.17 176.52 1 -1 4 17 1448.90 177.75 1 0 4 17 8.22 93.85 -2 0 4 17 8.22 93.85 1 -3 5 17 3399.77 274.49 1 2 5 16 -8.26 95.92 -2 -2 5 17 -8.26 95.92 1 -1 5 17 219.15 111.34 1 0 5 17 7.21 114.80 -2 0 5 17 7.21 114.80 1 2 6 16 735.37 179.33 -2 -2 6 17 735.37 179.33 1 -1 6 17 2730.74 284.59 1 0 0 0 0.00 0.00 0 TITL Olex2 generated HKLF5 file CELL 0.71073 9.4200 20.9735 14.6628 90.0000 98.8100 90.0000 ZERR 4.00000 0.0009 0.0022 0.0014 0.0000 0.0030 0.0000 BASF 0.0564 REM Matrix: 1.000 0 0 0 -1 0 -0.4770 -1 HKLF 5 ; _shelx_hkl_checksum 42865 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Nd1 Nd 0.59731(4) 0.34770(2) 0.32661(2) 0.02209(11) Uani 1 1 d . . . . . O6 O 0.7565(4) 0.3958(2) 0.4478(3) 0.0275(11) Uani 1 1 d . . . . . O3 O 0.4515(4) 0.3658(2) 0.1807(3) 0.0288(11) Uani 1 1 d . . . . . O4 O 0.7500(4) 0.3868(2) 0.2205(3) 0.0301(11) Uani 1 1 d . . . . . O5 O 0.5364(5) 0.4592(2) 0.3339(3) 0.0295(11) Uani 1 1 d . . . . . O2 O 0.7773(4) 0.2659(2) 0.3405(3) 0.0287(11) Uani 1 1 d . . . . . N2 N 0.5627(5) 0.2927(2) 0.4866(3) 0.0230(12) Uani 1 1 d . . . . . O1 O 0.4827(5) 0.2454(2) 0.2878(3) 0.0300(11) Uani 1 1 d . . . . . N1 N 0.3424(5) 0.3518(3) 0.3763(3) 0.0216(11) Uani 1 1 d . . . . . C26 C 0.4287(7) 0.2872(3) 0.5088(4) 0.0230(14) Uani 1 1 d . . . . . C27 C 0.3127(7) 0.3185(3) 0.4510(4) 0.0249(15) Uani 1 1 d . . . . . C22 C 0.4015(7) 0.2558(3) 0.5891(4) 0.0290(16) Uani 1 1 d . . . . . C12 C 0.5836(7) 0.5063(3) 0.3827(5) 0.0297(16) Uani 1 1 d . . . . . C14 C 0.7751(7) 0.4497(3) 0.4857(4) 0.0270(15) Uani 1 1 d . . . . . C25 C 0.6702(7) 0.2674(3) 0.5434(4) 0.0308(17) Uani 1 1 d . . . . . H25 H 0.764035 0.271264 0.527800 0.037 Uiso 1 1 calc R U . . . C13 C 0.6969(8) 0.5044(4) 0.4567(5) 0.0413(19) Uani 1 1 d . . . . . H13 H 0.722180 0.542953 0.489266 0.050 Uiso 1 1 calc R U . . . C19 C 0.1716(7) 0.3152(3) 0.4730(4) 0.0263(15) Uani 1 1 d . . . . . C17 C 0.0922(7) 0.3783(4) 0.3407(5) 0.0340(17) Uani 1 1 d . . . . . H17 H 0.017543 0.398288 0.299647 0.041 Uiso 1 1 calc R U . . . C3 C 0.6582(8) 0.1665(3) 0.3279(5) 0.0371(18) Uani 1 1 d . . . . . H3 H 0.671923 0.121775 0.335132 0.044 Uiso 1 1 calc R U . . . C23 C 0.5187(9) 0.2297(3) 0.6476(5) 0.0377(18) Uani 1 1 d . . . . . H23 H 0.504402 0.208189 0.702466 0.045 Uiso 1 1 calc R U . . . C16 C 0.2346(7) 0.3815(3) 0.3248(4) 0.0297(16) Uani 1 1 d . . . . . H16 H 0.255116 0.406243 0.274155 0.036 Uiso 1 1 calc R U . . . C4 C 0.7798(7) 0.2051(4) 0.3407(5) 0.0325(17) Uani 1 1 d . . . . . C8 C 0.5928(7) 0.4240(3) 0.0890(5) 0.0354(18) Uani 1 1 d . . . . . H8 H 0.589709 0.447611 0.033441 0.042 Uiso 1 1 calc R U . . . C21 C 0.2576(8) 0.2521(4) 0.6097(5) 0.0401(19) Uani 1 1 d . . . . . H21 H 0.238680 0.229487 0.662695 0.048 Uiso 1 1 calc R U . . . C20 C 0.1503(8) 0.2806(4) 0.5546(5) 0.0408(19) Uani 1 1 d . . . . . H20 H 0.056026 0.277878 0.569818 0.049 Uiso 1 1 calc R U . . . C2 C 0.5160(8) 0.1889(3) 0.3049(5) 0.0335(17) Uani 1 1 d . . . . . C7 C 0.4639(7) 0.4005(3) 0.1108(4) 0.0288(16) Uani 1 1 d . . . . . C24 C 0.6552(8) 0.2354(3) 0.6249(5) 0.0385(19) Uani 1 1 d . . . . . H24 H 0.736261 0.218115 0.663515 0.046 Uiso 1 1 calc R U . . . C15 C 0.8918(8) 0.4530(4) 0.5687(5) 0.045(2) Uani 1 1 d . . . . . H15A H 0.864852 0.426466 0.618335 0.067 Uiso 1 1 calc R U . . . H15B H 0.904037 0.497226 0.589803 0.067 Uiso 1 1 calc R U . . . H15C H 0.982181 0.437301 0.551627 0.067 Uiso 1 1 calc R U . . . C18 C 0.0629(7) 0.3467(4) 0.4150(5) 0.0364(18) Uani 1 1 d . . . . . H18 H -0.032740 0.345677 0.428147 0.044 Uiso 1 1 calc R U . . . C6 C 0.3258(8) 0.4165(4) 0.0491(5) 0.042(2) Uani 1 1 d . . . . . H6A H 0.274222 0.377031 0.029370 0.063 Uiso 1 1 calc R U . . . H6B H 0.347075 0.439664 -0.005255 0.063 Uiso 1 1 calc R U . . . H6C H 0.265984 0.443112 0.082878 0.063 Uiso 1 1 calc R U . . . C1 C 0.3935(8) 0.1421(4) 0.2996(6) 0.052(2) Uani 1 1 d . . . . . H1A H 0.341641 0.148999 0.351810 0.078 Uiso 1 1 calc R U . . . H1B H 0.431372 0.098557 0.301810 0.078 Uiso 1 1 calc R U . . . H1C H 0.327853 0.148469 0.241665 0.078 Uiso 1 1 calc R U . . . C9 C 0.7267(8) 0.4152(3) 0.1437(5) 0.0363(18) Uani 1 1 d . . . . . C5 C 0.9284(7) 0.1755(3) 0.3592(5) 0.0399(19) Uani 1 1 d . . . . . H5A H 0.987425 0.192559 0.315414 0.060 Uiso 1 1 calc R U . . . H5B H 0.920283 0.129091 0.351860 0.060 Uiso 1 1 calc R U . . . H5C H 0.973288 0.185547 0.422333 0.060 Uiso 1 1 calc R U . . . C11 C 0.5075(9) 0.5696(3) 0.3590(5) 0.047(2) Uani 1 1 d . . . . . H11A H 0.434690 0.564329 0.304165 0.071 Uiso 1 1 calc R U . . . H11B H 0.577780 0.601703 0.346563 0.071 Uiso 1 1 calc R U . . . H11C H 0.461198 0.583621 0.411020 0.071 Uiso 1 1 calc R U . . . C10 C 0.8602(8) 0.4410(4) 0.1085(6) 0.056(3) Uani 1 1 d . . . . . H10A H 0.902272 0.475435 0.149084 0.084 Uiso 1 1 calc R U . . . H10B H 0.833278 0.457439 0.045699 0.084 Uiso 1 1 calc R U . . . H10C H 0.930681 0.406634 0.108266 0.084 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 Nd1 0.01835(17) 0.02399(19) 0.02355(18) -0.00255(18) 0.00195(14) 0.00046(17) O6 0.023(2) 0.031(3) 0.028(2) -0.009(2) 0.001(2) -0.003(2) O3 0.029(2) 0.033(3) 0.023(2) 0.000(2) 0.000(2) -0.006(2) O4 0.025(2) 0.032(3) 0.033(3) 0.004(2) 0.004(2) -0.001(2) O5 0.030(2) 0.025(3) 0.033(3) -0.004(2) 0.001(2) 0.001(2) O2 0.025(2) 0.027(3) 0.034(3) -0.004(2) 0.005(2) 0.008(2) N2 0.025(3) 0.021(3) 0.021(3) -0.005(2) -0.001(2) 0.007(2) O1 0.035(3) 0.022(3) 0.031(3) -0.002(2) -0.002(2) -0.004(2) N1 0.017(2) 0.019(3) 0.027(3) -0.004(3) -0.001(2) 0.003(2) C26 0.027(3) 0.018(3) 0.025(3) -0.006(3) 0.007(3) 0.005(3) C27 0.025(3) 0.024(4) 0.025(4) -0.010(3) 0.001(3) -0.003(3) C22 0.040(4) 0.023(4) 0.025(4) -0.003(3) 0.009(3) -0.001(3) C12 0.033(4) 0.024(4) 0.034(4) -0.001(3) 0.012(3) -0.003(3) C14 0.028(4) 0.031(4) 0.023(3) -0.005(3) 0.005(3) -0.009(3) C25 0.026(4) 0.037(4) 0.028(4) -0.003(3) -0.001(3) 0.007(3) C13 0.049(5) 0.029(4) 0.043(5) -0.009(4) -0.003(4) -0.001(4) C19 0.025(3) 0.026(4) 0.028(4) -0.007(3) 0.005(3) -0.002(3) C17 0.020(3) 0.051(5) 0.027(4) -0.002(4) -0.009(3) 0.007(3) C3 0.056(5) 0.022(4) 0.031(4) -0.001(3) -0.001(4) 0.001(4) C23 0.060(5) 0.025(4) 0.027(4) 0.004(3) 0.004(4) 0.007(4) C16 0.030(4) 0.034(4) 0.025(4) -0.006(3) 0.005(3) 0.002(3) C4 0.037(4) 0.036(5) 0.024(4) -0.004(3) 0.003(3) 0.011(4) C8 0.036(4) 0.030(4) 0.040(4) 0.011(3) 0.006(4) 0.000(3) C21 0.055(5) 0.037(5) 0.034(4) -0.001(4) 0.025(4) -0.003(4) C20 0.037(4) 0.038(5) 0.051(5) -0.006(4) 0.017(4) -0.004(4) C2 0.042(4) 0.031(4) 0.026(4) -0.004(3) 0.000(3) -0.002(4) C7 0.038(4) 0.022(4) 0.026(4) -0.002(3) 0.006(3) -0.007(3) C24 0.049(5) 0.033(4) 0.027(4) -0.002(3) -0.014(4) 0.010(4) C15 0.049(5) 0.040(5) 0.039(4) -0.014(4) -0.013(4) -0.004(4) C18 0.017(3) 0.047(5) 0.045(4) -0.016(4) 0.002(3) 0.007(4) C6 0.039(4) 0.046(5) 0.038(4) 0.009(4) -0.006(4) -0.011(4) C1 0.051(5) 0.035(5) 0.063(5) 0.002(4) -0.013(4) -0.008(4) C9 0.036(4) 0.029(4) 0.045(5) 0.009(4) 0.009(4) -0.001(3) C5 0.044(4) 0.029(4) 0.047(5) 0.005(4) 0.009(4) 0.017(4) C11 0.063(5) 0.024(4) 0.052(5) -0.003(4) -0.003(4) 0.004(4) C10 0.043(5) 0.059(6) 0.069(6) 0.039(5) 0.017(5) -0.004(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' 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 O6 Nd1 O3 144.64(15) . . ? O6 Nd1 O4 88.17(15) . . ? O6 Nd1 O5 71.46(15) . . ? O6 Nd1 O2 83.28(15) . . ? O6 Nd1 N2 70.99(15) . . ? O6 Nd1 O1 139.39(15) . . ? O6 Nd1 N1 106.23(15) . . ? O3 Nd1 O4 71.76(14) . . ? O3 Nd1 O5 77.14(15) . . ? O3 Nd1 O2 119.45(15) . . ? O3 Nd1 N2 136.23(15) . . ? O3 Nd1 O1 75.93(15) . . ? O3 Nd1 N1 79.50(15) . . ? O4 Nd1 N2 150.90(15) . . ? O4 Nd1 O1 115.82(15) . . ? O4 Nd1 N1 146.10(15) . . ? O5 Nd1 O4 82.47(15) . . ? O5 Nd1 N2 108.49(15) . . ? O5 Nd1 O1 139.94(15) . . ? O5 Nd1 N1 73.79(16) . . ? O2 Nd1 O4 79.31(15) . . ? O2 Nd1 O5 149.19(15) . . ? O2 Nd1 N2 78.28(15) . . ? O2 Nd1 O1 70.81(15) . . ? O2 Nd1 N1 131.86(16) . . ? O1 Nd1 N2 73.44(15) . . ? O1 Nd1 N1 72.57(16) . . ? N1 Nd1 N2 61.97(15) . . ? C14 O6 Nd1 137.9(4) . . ? C7 O3 Nd1 134.3(4) . . ? C9 O4 Nd1 134.0(4) . . ? C12 O5 Nd1 136.0(4) . . ? C4 O2 Nd1 136.7(4) . . ? C26 N2 Nd1 119.4(4) . . ? C25 N2 Nd1 122.8(4) . . ? C25 N2 C26 117.8(6) . . ? C2 O1 Nd1 134.9(4) . . ? C27 N1 Nd1 121.1(4) . . ? C16 N1 Nd1 120.9(4) . . ? C16 N1 C27 117.7(5) . . ? N2 C26 C27 118.1(6) . . ? N2 C26 C22 122.5(6) . . ? C22 C26 C27 119.3(6) . . ? N1 C27 C26 118.5(5) . . ? N1 C27 C19 121.6(6) . . ? C19 C27 C26 119.9(6) . . ? C26 C22 C21 120.0(6) . . ? C23 C22 C26 117.9(6) . . ? C23 C22 C21 122.1(7) . . ? O5 C12 C13 125.3(6) . . ? O5 C12 C11 116.2(6) . . ? C13 C12 C11 118.5(6) . . ? O6 C14 C13 125.0(6) . . ? O6 C14 C15 115.5(6) . . ? C13 C14 C15 119.6(6) . . ? N2 C25 H25 117.8 . . ? N2 C25 C24 124.4(7) . . ? C24 C25 H25 117.8 . . ? C12 C13 H13 117.9 . . ? C14 C13 C12 124.3(7) . . ? C14 C13 H13 117.9 . . ? C27 C19 C20 118.0(6) . . ? C18 C19 C27 117.7(6) . . ? C18 C19 C20 124.3(6) . . ? C16 C17 H17 120.6 . . ? C18 C17 H17 120.6 . . ? C18 C17 C16 118.8(6) . . ? C4 C3 H3 117.6 . . ? C4 C3 C2 124.7(7) . . ? C2 C3 H3 117.6 . . ? C22 C23 H23 120.2 . . ? C24 C23 C22 119.6(7) . . ? C24 C23 H23 120.2 . . ? N1 C16 C17 123.7(6) . . ? N1 C16 H16 118.2 . . ? C17 C16 H16 118.2 . . ? O2 C4 C3 124.5(6) . . ? O2 C4 C5 115.3(6) . . ? C3 C4 C5 120.2(7) . . ? C7 C8 H8 117.9 . . ? C7 C8 C9 124.3(7) . . ? C9 C8 H8 117.9 . . ? C22 C21 H21 120.0 . . ? C20 C21 C22 120.0(7) . . ? C20 C21 H21 120.0 . . ? C19 C20 H20 118.7 . . ? C21 C20 C19 122.7(7) . . ? C21 C20 H20 118.7 . . ? O1 C2 C3 124.6(7) . . ? O1 C2 C1 116.3(6) . . ? C3 C2 C1 119.1(6) . . ? O3 C7 C8 125.2(6) . . ? O3 C7 C6 115.6(6) . . ? C8 C7 C6 119.2(6) . . ? C25 C24 H24 121.1 . . ? C23 C24 C25 117.8(7) . . ? C23 C24 H24 121.1 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C19 C18 H18 119.7 . . ? C17 C18 C19 120.5(6) . . ? C17 C18 H18 119.7 . . ? C7 C6 H6A 109.5 . . ? C7 C6 H6B 109.5 . . ? C7 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? O4 C9 C8 126.3(7) . . ? O4 C9 C10 115.3(6) . . ? C8 C9 C10 118.4(6) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C12 C11 H11A 109.5 . . ? C12 C11 H11B 109.5 . . ? C12 C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 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 Nd1 O6 2.368(4) . ? Nd1 O3 2.389(4) . ? Nd1 O4 2.419(4) . ? Nd1 O5 2.414(4) . ? Nd1 O2 2.399(4) . ? Nd1 N2 2.678(5) . ? Nd1 O1 2.429(4) . ? Nd1 N1 2.616(5) . ? O6 C14 1.261(7) . ? O3 C7 1.277(7) . ? O4 C9 1.263(8) . ? O5 C12 1.260(8) . ? O2 C4 1.274(8) . ? N2 C26 1.356(8) . ? N2 C25 1.320(8) . ? O1 C2 1.242(8) . ? N1 C27 1.364(8) . ? N1 C16 1.324(8) . ? C26 C27 1.436(9) . ? C26 C22 1.406(9) . ? C27 C19 1.416(9) . ? C22 C23 1.401(9) . ? C22 C21 1.436(10) . ? C12 C13 1.402(9) . ? C12 C11 1.524(9) . ? C14 C13 1.394(10) . ? C14 C15 1.511(9) . ? C25 H25 0.9500 . ? C25 C24 1.397(10) . ? C13 H13 0.9500 . ? C19 C20 1.439(10) . ? C19 C18 1.394(9) . ? C17 H17 0.9500 . ? C17 C16 1.398(9) . ? C17 C18 1.339(10) . ? C3 H3 0.9500 . ? C3 C4 1.393(10) . ? C3 C2 1.411(10) . ? C23 H23 0.9500 . ? C23 C24 1.382(10) . ? C16 H16 0.9500 . ? C4 C5 1.517(9) . ? C8 H8 0.9500 . ? C8 C7 1.393(9) . ? C8 C9 1.399(9) . ? C21 H21 0.9500 . ? C21 C20 1.334(10) . ? C20 H20 0.9500 . ? C2 C1 1.508(10) . ? C7 C6 1.504(9) . ? C24 H24 0.9500 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C18 H18 0.9500 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C9 C10 1.529(9) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 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 Nd1 O6 C14 C13 -4.4(11) . . . . ? Nd1 O6 C14 C15 175.5(5) . . . . ? Nd1 O3 C7 C8 21.8(10) . . . . ? Nd1 O3 C7 C6 -157.9(5) . . . . ? Nd1 O4 C9 C8 -10.8(12) . . . . ? Nd1 O4 C9 C10 170.0(5) . . . . ? Nd1 O5 C12 C13 -2.0(11) . . . . ? Nd1 O5 C12 C11 179.2(5) . . . . ? Nd1 O2 C4 C3 2.6(11) . . . . ? Nd1 O2 C4 C5 -175.6(4) . . . . ? Nd1 N2 C26 C27 -7.9(7) . . . . ? Nd1 N2 C26 C22 176.5(5) . . . . ? Nd1 N2 C25 C24 -176.5(5) . . . . ? Nd1 O1 C2 C3 -23.6(11) . . . . ? Nd1 O1 C2 C1 156.7(5) . . . . ? Nd1 N1 C27 C26 7.5(7) . . . . ? Nd1 N1 C27 C19 -173.5(4) . . . . ? Nd1 N1 C16 C17 171.2(5) . . . . ? O6 C14 C13 C12 2.0(12) . . . . ? O5 C12 C13 C14 1.1(12) . . . . ? N2 C26 C27 N1 0.5(9) . . . . ? N2 C26 C27 C19 -178.5(6) . . . . ? N2 C26 C22 C23 0.2(10) . . . . ? N2 C26 C22 C21 179.2(6) . . . . ? N2 C25 C24 C23 0.1(11) . . . . ? N1 C27 C19 C20 -178.2(6) . . . . ? N1 C27 C19 C18 0.7(10) . . . . ? C26 N2 C25 C24 0.0(10) . . . . ? C26 C27 C19 C20 0.8(9) . . . . ? C26 C27 C19 C18 179.7(6) . . . . ? C26 C22 C23 C24 -0.1(10) . . . . ? C26 C22 C21 C20 -2.5(11) . . . . ? C27 N1 C16 C17 -2.6(10) . . . . ? C27 C26 C22 C23 -175.4(6) . . . . ? C27 C26 C22 C21 3.6(9) . . . . ? C27 C19 C20 C21 0.3(11) . . . . ? C27 C19 C18 C17 0.6(10) . . . . ? C22 C26 C27 N1 176.2(6) . . . . ? C22 C26 C27 C19 -2.8(9) . . . . ? C22 C23 C24 C25 0.0(11) . . . . ? C22 C21 C20 C19 0.5(11) . . . . ? C25 N2 C26 C27 175.5(6) . . . . ? C25 N2 C26 C22 -0.1(9) . . . . ? C23 C22 C21 C20 176.4(7) . . . . ? C16 N1 C27 C26 -178.7(6) . . . . ? C16 N1 C27 C19 0.3(9) . . . . ? C16 C17 C18 C19 -2.7(11) . . . . ? C4 C3 C2 O1 4.6(12) . . . . ? C4 C3 C2 C1 -175.8(7) . . . . ? C21 C22 C23 C24 -179.1(7) . . . . ? C20 C19 C18 C17 179.4(7) . . . . ? C2 C3 C4 O2 5.8(12) . . . . ? C2 C3 C4 C5 -176.0(7) . . . . ? C7 C8 C9 O4 -2.1(13) . . . . ? C7 C8 C9 C10 177.0(7) . . . . ? C15 C14 C13 C12 -177.9(7) . . . . ? C18 C19 C20 C21 -178.5(7) . . . . ? C18 C17 C16 N1 3.9(11) . . . . ? C9 C8 C7 O3 -3.2(12) . . . . ? C9 C8 C7 C6 176.5(7) . . . . ? C11 C12 C13 C14 179.8(7) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.95887 2 0.04113