#------------------------------------------------------------------------------ #$Date: 2021-01-03 06:05:22 +0200 (Sun, 03 Jan 2021) $ #$Revision: 260382 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/02/7060226.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_7060226 loop_ _publ_author_name 'Zhang, Chunyang' 'Liu, Mengyao' 'Cai, Xingwei' 'Chen, Lei' 'Liu, Yuan-Zhong' 'Cui, Hui-Hui' 'Zhang, Shaoliang' 'Yuan, Aihua' _publ_section_title ; Observation of field-induced single-ion magnet behavior in an octahedral dysprosium complex with strong ligand field ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D0NJ05398H _journal_year 2021 _chemical_formula_sum 'C72 H51 Cl6 Dy N3 O12 P3' _chemical_formula_weight 1618.27 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2020-12-18 deposited with the CCDC. 2020-12-30 downloaded from the CCDC. ; _cell_angle_alpha 88.5600(10) _cell_angle_beta 74.8800(10) _cell_angle_gamma 76.9170(10) _cell_formula_units_Z 2 _cell_length_a 12.3202(2) _cell_length_b 15.2533(3) _cell_length_c 20.1701(4) _cell_measurement_reflns_used 5465 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 18.91 _cell_measurement_theta_min 2.27 _cell_volume 3561.92(12) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'Bruker SHELXTL' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0869 _diffrn_reflns_av_unetI/netI 0.0924 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 55664 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.998 _diffrn_reflns_theta_min 1.046 _exptl_absorpt_coefficient_mu 1.404 _exptl_absorpt_correction_T_max 0.6391 _exptl_absorpt_correction_T_min 0.5968 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_density_diffrn 1.509 _exptl_crystal_description block _exptl_crystal_F_000 1626 _exptl_crystal_size_max 0.410 _exptl_crystal_size_mid 0.400 _exptl_crystal_size_min 0.350 _refine_diff_density_max 0.526 _refine_diff_density_min -0.767 _refine_diff_density_rms 0.091 _refine_ls_extinction_coef 0.00146(18) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2016/6 (Sheldrick 2016)' _refine_ls_goodness_of_fit_ref 0.911 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 875 _refine_ls_number_reflns 13901 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.911 _refine_ls_R_factor_all 0.0906 _refine_ls_R_factor_gt 0.0462 _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^)+(0.0492P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0864 _refine_ls_wR_factor_ref 0.1018 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9467 _reflns_number_total 13901 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0nj05398h2.cif _cod_data_source_block '[Dy(Ph3PO)3(OPhCl2NO2)3]' _cod_database_code 7060226 _shelx_shelxl_version_number 2016/6 _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_min 0.597 _shelx_estimated_absorpt_t_max 0.639 _shelx_res_file ; TITL 1 in P-1 1_sq.res created by SHELXL-2016/6 at 21:31:00 on 07-Dec-2020 CELL 0.71073 12.3202 15.2533 20.1701 88.56 74.88 76.917 ZERR 2 0.0002 0.0003 0.0004 0.001 0.001 0.001 LATT 1 SFAC C H N O P Cl Dy UNIT 144 102 6 24 6 12 2 OMIT -1.00 52.00 L.S. 16 0 7 ACTA BOND $h conf omit 1 0 1 omit 0 1 0 omit 0 -2 2 omit 0 1 1 omit 0 0 2 omit -1 3 0 omit 0 -2 3 omit 2 -2 1 omit -2 -2 3 omit 0 -10 8 omit 1 4 4 omit 2 3 1 omit 1 3 3 omit 4 -1 3 omit -2 2 21 omit -6 0 16 omit 8 -4 18 omit 2 0 2 omit 0 -3 1 omit 13 10 7 omit -6 0 5 omit 6 7 19 omit 3 -6 7 omit 13 6 0 omit 9 -12 6 omit 1 4 6 omit -8 -10 4 omit 1 -3 8 omit 8 -8 6 omit 1 -1 1 omit -8 9 2 omit -2 10 8 omit -11 4 5 omit 2 -2 9 omit -1 -1 4 omit 5 -11 7 omit -2 -15 2 omit -5 9 6 omit -4 -3 3 omit 1 -4 4 omit -4 1 20 omit -5 8 6 omit 4 -14 6 omit 8 3 7 omit -5 -9 8 omit 10 7 16 omit -11 -1 11 omit -14 -5 2 omit -10 -15 4 omit 9 -6 20 size 0.41 0.40 0.35 FMAP 2 PLAN 25 ABIN WGHT 0.049210 EXTI 0.001460 FVAR 0.08384 DY1 7 0.167358 0.748489 0.247520 11.00000 0.02546 0.03982 = 0.03368 -0.00009 -0.00833 -0.00602 CL1 6 -0.004395 0.615052 0.139671 11.00000 0.07965 0.09680 = 0.07571 0.01960 -0.00452 -0.02800 CL2 6 0.366847 0.753895 0.031570 11.00000 0.05926 0.09947 = 0.08662 -0.01373 -0.02394 -0.02255 CL3 6 0.461254 0.718096 0.294055 11.00000 0.04978 0.09104 = 0.04278 -0.01629 -0.00323 -0.01779 CL4 6 0.056251 0.856335 0.478441 11.00000 0.04058 0.12060 = 0.06668 -0.02490 -0.01238 0.00252 CL5 6 -0.039017 1.006282 0.347819 11.00000 0.07746 0.12601 = 0.07551 -0.00094 -0.03088 0.00070 CL6 6 -0.059084 0.845610 0.118593 11.00000 0.08880 0.07924 = 0.12820 -0.03145 -0.05341 0.01831 N1 3 0.131281 0.659462 -0.117155 11.00000 0.09334 0.06638 = 0.06533 -0.00602 -0.03908 -0.01233 N2 3 0.446478 0.822985 0.533580 11.00000 0.05902 0.05327 = 0.04632 0.00446 -0.02451 -0.01236 N3 3 -0.323175 1.148553 0.208645 11.00000 0.04966 0.06530 = 0.08235 0.02180 -0.00389 0.00576 O1 4 0.290185 0.608585 0.240590 11.00000 0.04387 0.04661 = 0.05377 -0.00729 -0.01835 0.00444 O2 4 0.280141 0.849452 0.212602 11.00000 0.04317 0.04462 = 0.06141 0.01011 -0.01775 -0.01679 O3 4 0.031168 0.678068 0.310401 11.00000 0.03710 0.06408 = 0.05673 0.01391 -0.00893 -0.01334 O4 4 0.187650 0.700758 0.142271 11.00000 0.07441 0.07660 = 0.04146 -0.00865 -0.02198 -0.00374 O5 4 0.196567 0.685614 -0.165682 11.00000 0.16912 0.11680 = 0.05325 0.00330 -0.04142 -0.04901 O6 4 0.051193 0.629563 -0.122089 11.00000 0.11183 0.12094 = 0.09561 -0.02343 -0.06189 -0.02350 O7 4 0.205605 0.768919 0.347415 11.00000 0.04682 0.06562 = 0.03835 -0.00292 -0.01381 -0.01734 O8 4 0.551049 0.798011 0.517124 11.00000 0.05238 0.11424 = 0.06508 0.00427 -0.02561 -0.02883 O9 4 0.391839 0.857416 0.590671 11.00000 0.08149 0.09079 = 0.05302 -0.01855 -0.03290 -0.00096 O10 4 0.024319 0.861912 0.241803 11.00000 0.03782 0.06086 = 0.07837 0.01848 -0.01329 -0.00009 O11 4 -0.359026 1.209181 0.253113 11.00000 0.09777 0.07716 = 0.10230 0.01011 -0.00361 0.03887 O12 4 -0.361276 1.148368 0.158946 11.00000 0.07384 0.08529 = 0.13202 0.02887 -0.04844 0.00915 P1 5 0.382812 0.523634 0.227314 11.00000 0.03449 0.04192 = 0.05186 -0.00420 -0.01136 -0.00062 P2 5 0.313568 0.937177 0.194275 11.00000 0.03941 0.04733 = 0.05335 0.00876 -0.01494 -0.01567 P3 5 -0.084258 0.678059 0.358908 11.00000 0.02977 0.05811 = 0.04912 0.01148 -0.00653 -0.01155 C1 1 0.342711 0.438055 0.185504 11.00000 0.03767 0.05578 = 0.05519 -0.00754 -0.00681 -0.00968 C2 1 0.236117 0.457525 0.171684 11.00000 0.04911 0.08809 = 0.09791 -0.02716 -0.01358 -0.01633 AFIX 43 H2 2 0.185972 0.513306 0.185038 11.00000 -1.20000 AFIX 0 C3 1 0.204549 0.394919 0.138472 11.00000 0.05494 0.12379 = 0.12034 -0.03144 -0.02555 -0.03076 AFIX 43 H3 2 0.132400 0.408370 0.129473 11.00000 -1.20000 AFIX 0 C4 1 0.276709 0.312713 0.118088 11.00000 0.09982 0.09958 = 0.09280 -0.03216 -0.01348 -0.04938 AFIX 43 H4 2 0.253150 0.270210 0.096246 11.00000 -1.20000 AFIX 0 C5 1 0.382266 0.293410 0.129754 11.00000 0.10596 0.05948 = 0.09986 -0.02881 -0.02197 -0.01351 AFIX 43 H5 2 0.431815 0.237627 0.115495 11.00000 -1.20000 AFIX 0 C6 1 0.417293 0.355841 0.162704 11.00000 0.06853 0.06556 = 0.11152 -0.03487 -0.02533 0.00344 AFIX 43 H6 2 0.490945 0.342706 0.169592 11.00000 -1.20000 AFIX 0 C7 1 0.515391 0.537912 0.170484 11.00000 0.04087 0.04054 = 0.06039 0.00412 -0.00985 -0.00352 C8 1 0.613871 0.536629 0.190247 11.00000 0.04163 0.06883 = 0.06967 0.00366 -0.01516 -0.00673 AFIX 43 H8 2 0.614407 0.526413 0.235823 11.00000 -1.20000 AFIX 0 C9 1 0.711330 0.550059 0.144333 11.00000 0.04621 0.08873 = 0.11330 -0.00027 -0.00710 -0.01636 AFIX 43 H9 2 0.777121 0.549499 0.158924 11.00000 -1.20000 AFIX 0 C10 1 0.712587 0.564227 0.077467 11.00000 0.05673 0.07936 = 0.11737 0.00869 0.02691 -0.01711 AFIX 43 H10 2 0.779415 0.572930 0.046364 11.00000 -1.20000 AFIX 0 C11 1 0.617115 0.565749 0.055861 11.00000 0.08842 0.13108 = 0.08082 0.02509 0.00180 -0.04002 AFIX 43 H11 2 0.617840 0.575346 0.010047 11.00000 -1.20000 AFIX 0 C12 1 0.519239 0.552958 0.102375 11.00000 0.06647 0.10424 = 0.08604 0.02195 -0.01892 -0.02706 AFIX 43 H12 2 0.453479 0.554484 0.087499 11.00000 -1.20000 AFIX 0 C13 1 0.409083 0.482224 0.307331 11.00000 0.04138 0.03927 = 0.05822 0.00452 -0.01230 -0.00563 C14 1 0.483084 0.400046 0.311376 11.00000 0.07678 0.04906 = 0.06744 0.00395 -0.01981 0.00061 AFIX 43 H14 2 0.522226 0.364867 0.271668 11.00000 -1.20000 AFIX 0 C15 1 0.498643 0.370610 0.373618 11.00000 0.07876 0.05701 = 0.08052 0.01772 -0.02378 -0.00085 AFIX 43 H15 2 0.547777 0.315134 0.375849 11.00000 -1.20000 AFIX 0 C16 1 0.443130 0.421465 0.432386 11.00000 0.08895 0.08229 = 0.06192 0.03007 -0.02624 -0.03045 AFIX 43 H16 2 0.454467 0.400727 0.474369 11.00000 -1.20000 AFIX 0 C17 1 0.370041 0.503828 0.429415 11.00000 0.07760 0.08453 = 0.04764 0.00514 -0.01008 -0.01902 AFIX 43 H17 2 0.332253 0.538998 0.469298 11.00000 -1.20000 AFIX 0 C18 1 0.353459 0.533560 0.367021 11.00000 0.05208 0.05955 = 0.06273 -0.00017 -0.01103 -0.00488 AFIX 43 H18 2 0.304093 0.589009 0.365043 11.00000 -1.20000 AFIX 0 C19 1 0.210804 1.009707 0.157675 11.00000 0.04497 0.05090 = 0.05459 0.01666 -0.02025 -0.02106 C20 1 0.178452 0.975057 0.105036 11.00000 0.06304 0.07053 = 0.07776 0.01674 -0.02992 -0.02044 AFIX 43 H20 2 0.212018 0.915908 0.089072 11.00000 -1.20000 AFIX 0 C21 1 0.097084 1.026919 0.075815 11.00000 0.06391 0.09995 = 0.08791 0.02113 -0.03932 -0.02699 AFIX 43 H21 2 0.076895 1.002913 0.040036 11.00000 -1.20000 AFIX 0 C22 1 0.046514 1.112960 0.099284 11.00000 0.05962 0.08763 = 0.10027 0.04374 -0.03088 -0.01348 AFIX 43 H22 2 -0.008082 1.147905 0.079408 11.00000 -1.20000 AFIX 0 C23 1 0.075800 1.148706 0.152465 11.00000 0.09007 0.06280 = 0.13241 0.01271 -0.05462 -0.00126 AFIX 43 H23 2 0.039834 1.207215 0.169206 11.00000 -1.20000 AFIX 0 C24 1 0.158175 1.097646 0.180578 11.00000 0.07846 0.05164 = 0.11376 0.01009 -0.05404 -0.00788 AFIX 43 H24 2 0.179072 1.122557 0.215681 11.00000 -1.20000 AFIX 0 C25 1 0.322581 0.996448 0.267356 11.00000 0.04401 0.04374 = 0.06278 -0.00075 -0.01591 -0.01096 C26 1 0.393580 1.057547 0.263396 11.00000 0.06266 0.08234 = 0.07418 -0.00320 -0.01036 -0.03395 AFIX 43 H26 2 0.442355 1.065567 0.221084 11.00000 -1.20000 AFIX 0 C27 1 0.393376 1.105468 0.319489 11.00000 0.06885 0.07964 = 0.09855 -0.01481 -0.02478 -0.03476 AFIX 43 H27 2 0.440321 1.146283 0.315533 11.00000 -1.20000 AFIX 0 C28 1 0.322681 1.092379 0.381841 11.00000 0.07867 0.07603 = 0.07319 -0.02070 -0.02871 -0.01200 AFIX 43 H28 2 0.322674 1.124347 0.420501 11.00000 -1.20000 AFIX 0 C29 1 0.252499 1.033760 0.388574 11.00000 0.08095 0.07468 = 0.05934 -0.00946 -0.00565 -0.01526 AFIX 43 H29 2 0.205046 1.026024 0.431413 11.00000 -1.20000 AFIX 0 C30 1 0.251918 0.985781 0.331627 11.00000 0.06910 0.05768 = 0.05266 0.00167 -0.00877 -0.02324 AFIX 43 H30 2 0.203673 0.945849 0.336325 11.00000 -1.20000 AFIX 0 C31 1 0.452543 0.918943 0.133503 11.00000 0.04678 0.05634 = 0.05213 0.01146 -0.01902 -0.02029 C32 1 0.491018 0.987390 0.094631 11.00000 0.05713 0.07445 = 0.06450 0.01613 -0.01879 -0.02665 AFIX 43 H32 2 0.441754 1.043963 0.097062 11.00000 -1.20000 AFIX 0 C33 1 0.601779 0.972383 0.052338 11.00000 0.06886 0.11176 = 0.05872 0.02329 -0.00433 -0.04915 AFIX 43 H33 2 0.627719 1.019417 0.027820 11.00000 -1.20000 AFIX 0 C34 1 0.672969 0.889306 0.046381 11.00000 0.05878 0.12147 = 0.07295 -0.00119 -0.00585 -0.03032 AFIX 43 H34 2 0.746719 0.878965 0.016704 11.00000 -1.20000 AFIX 0 C35 1 0.636267 0.820759 0.084027 11.00000 0.05932 0.08902 = 0.10847 -0.00616 0.00230 -0.00235 AFIX 43 H35 2 0.686103 0.764330 0.080838 11.00000 -1.20000 AFIX 0 C36 1 0.525076 0.834740 0.127022 11.00000 0.05282 0.06506 = 0.07876 0.00672 -0.00873 -0.01695 AFIX 43 H36 2 0.499778 0.787337 0.151333 11.00000 -1.20000 AFIX 0 C37 1 -0.138325 0.585373 0.338352 11.00000 0.03886 0.05686 = 0.04921 0.01293 -0.01399 -0.01447 C38 1 -0.064088 0.515766 0.296024 11.00000 0.06062 0.07930 = 0.04818 0.00719 -0.01339 -0.01855 AFIX 43 H38 2 0.011983 0.518918 0.276134 11.00000 -1.20000 AFIX 0 C39 1 -0.102391 0.441111 0.283001 11.00000 0.10586 0.09978 = 0.06289 -0.01386 -0.02761 -0.02789 AFIX 43 H39 2 -0.052224 0.394376 0.254018 11.00000 -1.20000 AFIX 0 C40 1 -0.213516 0.435860 0.312549 11.00000 0.10270 0.09583 = 0.08198 -0.00010 -0.04615 -0.04856 AFIX 43 H40 2 -0.239356 0.385781 0.303559 11.00000 -1.20000 AFIX 0 C41 1 -0.286222 0.503814 0.355055 11.00000 0.07717 0.11166 = 0.08912 0.00545 -0.02972 -0.05499 AFIX 43 H41 2 -0.361987 0.500134 0.375297 11.00000 -1.20000 AFIX 0 C42 1 -0.249037 0.577641 0.368375 11.00000 0.04792 0.08383 = 0.07605 -0.00205 -0.01174 -0.02211 AFIX 43 H42 2 -0.299517 0.623340 0.398238 11.00000 -1.20000 AFIX 0 C43 1 -0.192957 0.777237 0.356419 11.00000 0.03640 0.06264 = 0.06153 0.01607 -0.00612 -0.01506 C44 1 -0.248884 0.785890 0.304792 11.00000 0.05627 0.07897 = 0.08730 0.02376 -0.02869 -0.01282 AFIX 43 H44 2 -0.231264 0.740088 0.271504 11.00000 -1.20000 AFIX 0 C45 1 -0.332201 0.864278 0.303228 11.00000 0.06035 0.11735 = 0.12512 0.07469 -0.05166 -0.04300 AFIX 43 H45 2 -0.370175 0.871058 0.268523 11.00000 -1.20000 AFIX 0 C46 1 -0.358396 0.931413 0.352633 11.00000 0.05810 0.07552 = 0.13926 0.03620 -0.01078 -0.00555 AFIX 43 H46 2 -0.415267 0.982936 0.351817 11.00000 -1.20000 AFIX 0 C47 1 -0.301912 0.923195 0.402709 11.00000 0.08952 0.07286 = 0.09924 0.00860 -0.00871 0.00608 AFIX 43 H47 2 -0.319275 0.969499 0.435562 11.00000 -1.20000 AFIX 0 C48 1 -0.219241 0.846766 0.405024 11.00000 0.06878 0.05890 = 0.08065 0.01839 -0.01619 -0.00727 AFIX 43 H48 2 -0.180640 0.841584 0.439384 11.00000 -1.20000 AFIX 0 C49 1 -0.075274 0.661921 0.445221 11.00000 0.03928 0.05434 = 0.05901 0.01811 -0.01396 -0.01046 C50 1 -0.172298 0.673234 0.500663 11.00000 0.05791 0.09303 = 0.05022 0.02029 -0.01518 -0.01629 AFIX 43 H50 2 -0.245187 0.694015 0.493459 11.00000 -1.20000 AFIX 0 C51 1 -0.162233 0.654311 0.565505 11.00000 0.09121 0.12735 = 0.05537 0.02455 -0.01018 -0.02959 AFIX 43 H51 2 -0.228258 0.661433 0.601902 11.00000 -1.20000 AFIX 0 C52 1 -0.056447 0.625108 0.577415 11.00000 0.12903 0.17480 = 0.07621 0.05231 -0.05134 -0.04385 AFIX 43 H52 2 -0.049983 0.614030 0.621937 11.00000 -1.20000 AFIX 0 C53 1 0.040604 0.612094 0.523406 11.00000 0.09015 0.19561 = 0.11159 0.05310 -0.06111 -0.02195 AFIX 43 H53 2 0.112835 0.590891 0.531429 11.00000 -1.20000 AFIX 0 C54 1 0.032408 0.629998 0.457622 11.00000 0.05904 0.13070 = 0.07277 0.02775 -0.02717 -0.01258 AFIX 43 H54 2 0.098822 0.620785 0.421370 11.00000 -1.20000 AFIX 0 C55 1 0.178238 0.686988 0.081656 11.00000 0.05488 0.04842 = 0.02976 -0.00021 -0.01408 0.00580 C56 1 0.089414 0.648783 0.069447 11.00000 0.05270 0.05238 = 0.04894 0.00302 -0.00955 -0.01085 C57 1 0.076221 0.639427 0.005628 11.00000 0.06315 0.05175 = 0.06141 -0.00373 -0.02876 -0.01372 AFIX 43 H57 2 0.017271 0.614160 -0.000320 11.00000 -1.20000 AFIX 0 C58 1 0.149803 0.667197 -0.050568 11.00000 0.06110 0.05721 = 0.04403 -0.01209 -0.02456 -0.00386 C59 1 0.240315 0.701848 -0.042788 11.00000 0.06232 0.05128 = 0.03526 0.00045 -0.00792 0.00007 AFIX 43 H59 2 0.291546 0.718870 -0.080780 11.00000 -1.20000 AFIX 0 C60 1 0.252963 0.710561 0.021631 11.00000 0.04942 0.05005 = 0.04828 -0.00850 -0.01647 -0.00046 C61 1 0.261064 0.782333 0.390230 11.00000 0.04450 0.04392 = 0.03619 0.00247 -0.01369 -0.00845 C62 1 0.383824 0.760953 0.374790 11.00000 0.03888 0.05645 = 0.03192 -0.00170 -0.00934 -0.01139 C63 1 0.442962 0.774509 0.420383 11.00000 0.03754 0.05198 = 0.04044 0.00039 -0.01159 -0.00968 AFIX 43 H63 2 0.523261 0.759680 0.408112 11.00000 -1.20000 AFIX 0 C64 1 0.382772 0.810368 0.484802 11.00000 0.04417 0.05049 = 0.04310 0.00329 -0.01929 -0.01514 C65 1 0.262635 0.834567 0.503558 11.00000 0.05219 0.05092 = 0.03447 -0.00409 -0.01001 -0.00606 AFIX 43 H65 2 0.222365 0.860004 0.546910 11.00000 -1.20000 AFIX 0 C66 1 0.205532 0.820164 0.457053 11.00000 0.03986 0.05786 = 0.04006 -0.00722 -0.01513 -0.00760 C67 1 -0.054987 0.929605 0.234080 11.00000 0.03084 0.04905 = 0.06219 0.01603 -0.00962 -0.00344 C68 1 -0.097975 1.005503 0.278808 11.00000 0.03843 0.06536 = 0.05597 0.01111 -0.00920 -0.00897 C69 1 -0.183618 1.076808 0.270539 11.00000 0.04874 0.05169 = 0.07116 -0.00130 0.00018 0.00140 AFIX 43 H69 2 -0.209483 1.125956 0.301492 11.00000 -1.20000 AFIX 0 C70 1 -0.230131 1.074728 0.216614 11.00000 0.03735 0.05202 = 0.06987 0.01662 -0.01027 -0.00116 C71 1 -0.192346 1.003893 0.169915 11.00000 0.04468 0.05898 = 0.07421 0.00748 -0.01854 -0.00017 AFIX 43 H71 2 -0.224375 1.003633 0.132981 11.00000 -1.20000 AFIX 0 C72 1 -0.106559 0.933266 0.178341 11.00000 0.04173 0.04849 = 0.07403 0.00366 -0.01280 -0.00221 HKLF 4 REM 1 in P-1 REM R1 = 0.0462 for 9467 Fo > 4sig(Fo) and 0.0906 for all 13901 data REM 875 parameters refined using 0 restraints END WGHT 0.0361 0.0000 REM Highest difference peak 0.526, deepest hole -0.767, 1-sigma level 0.091 Q1 1 0.2440 0.7487 0.1783 11.00000 0.05 0.53 Q2 1 0.2446 0.6554 0.2296 11.00000 0.05 0.52 Q3 1 0.0633 0.6292 0.1624 11.00000 0.05 0.51 Q4 1 0.2623 0.7294 0.1858 11.00000 0.05 0.48 Q5 1 0.1829 0.6754 0.2254 11.00000 0.05 0.48 Q6 1 0.1181 0.6901 0.3090 11.00000 0.05 0.47 Q7 1 0.0591 0.7928 0.2883 11.00000 0.05 0.46 Q8 1 0.0900 0.7435 0.3198 11.00000 0.05 0.45 Q9 1 0.1867 0.7320 0.3209 11.00000 0.05 0.45 Q10 1 0.2795 0.7047 0.2077 11.00000 0.05 0.43 Q11 1 0.1501 0.7605 0.1763 11.00000 0.05 0.43 Q12 1 0.1362 0.8077 0.3112 11.00000 0.05 0.41 Q13 1 0.2005 0.8159 0.2011 11.00000 0.05 0.41 Q14 1 0.2627 0.7905 0.2279 11.00000 0.05 0.41 Q15 1 0.2575 0.7251 0.1298 11.00000 0.05 0.41 Q16 1 0.1618 0.8237 0.2622 11.00000 0.05 0.40 Q17 1 0.1139 0.7449 0.2586 11.00000 0.05 0.39 Q18 1 0.4531 0.5292 0.2109 11.00000 0.05 0.39 Q19 1 0.2392 0.7655 0.2842 11.00000 0.05 0.38 Q20 1 -0.1747 0.5168 0.3712 11.00000 0.05 0.38 Q21 1 0.0046 0.8000 0.3385 11.00000 0.05 0.38 Q22 1 -0.0998 0.8176 0.1626 11.00000 0.05 0.38 Q23 1 0.2235 0.7472 0.2376 11.00000 0.05 0.37 Q24 1 0.8391 0.9058 -0.0218 11.00000 0.05 0.36 Q25 1 0.1512 1.0443 0.1785 11.00000 0.05 0.36 ; _shelx_res_checksum 39004 _shelx_hkl_file ; -2 0 0 12.89 0.78 -2 0 0 13.69 0.77 2 0 0 13.62 0.79 2 0 0 14.90 0.79 -3 0 0 0.18 0.51 -3 0 0 0.58 0.61 -3 0 0 1.42 0.64 -3 0 0 0.83 0.49 3 0 0 1.82 0.59 3 0 0 0.23 0.59 3 0 0 0.73 0.60 3 0 0 0.47 0.57 -4 0 0 8.60 1.09 -4 0 0 11.03 0.94 -4 0 0 11.03 1.16 -4 0 0 10.35 0.91 4 0 0 8.22 1.05 4 0 0 10.07 1.14 4 0 0 8.67 0.97 4 0 0 8.82 0.97 -5 0 0 47.94 2.07 -5 0 0 50.39 1.79 -5 0 0 48.68 2.09 -5 0 0 47.26 1.72 5 0 0 50.40 2.16 5 0 0 51.51 2.01 5 0 0 51.30 2.20 5 0 0 51.70 1.97 -6 0 0 30.14 1.93 -6 0 0 29.54 1.52 -6 0 0 31.79 1.97 -6 0 0 34.95 1.58 6 0 0 31.63 1.79 6 0 0 30.16 1.88 6 0 0 32.89 1.82 6 0 0 32.61 2.00 -7 0 0 14.84 1.76 -7 0 0 12.67 1.35 -7 0 0 9.30 1.54 -7 0 0 12.98 1.36 7 0 0 12.47 1.51 7 0 0 10.84 1.50 7 0 0 11.26 1.59 7 0 0 14.48 1.61 -8 0 0 24.85 1.74 -8 0 0 23.60 1.87 -8 0 0 27.69 2.47 -8 0 0 22.04 2.24 8 0 0 25.03 2.42 8 0 0 21.85 2.30 8 0 0 24.01 2.21 8 0 0 24.17 2.11 -9 0 0 65.26 2.77 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72.60 2.69 5 -3 0 73.41 3.00 -5 3 0 76.65 2.78 -5 3 0 75.10 2.77 -5 3 0 68.85 1.67 -5 3 0 70.88 1.71 4 -3 0 49.44 2.03 4 -3 0 54.88 2.36 4 -3 0 49.15 2.01 4 -3 0 50.36 2.25 -4 3 0 47.27 2.07 -4 3 0 48.83 2.08 3 -3 0 30.37 1.55 3 -3 0 29.70 1.61 3 -3 0 31.26 1.60 3 -3 0 30.96 1.65 -3 3 0 32.67 1.64 -3 3 0 27.76 1.58 2 -3 0 10.42 1.04 2 -3 0 10.33 1.09 2 -3 0 10.50 1.10 2 -3 0 11.63 1.19 -2 3 0 11.18 1.06 -2 3 0 11.00 1.04 1 -3 0 949.71 13.65 1 -3 0 957.98 13.32 1 -3 0 963.80 13.41 1 -3 0 960.86 13.71 -1 3 0 937.89 13.43 -1 3 0 918.39 13.03 0 -3 0 4.50 0.54 0 -3 0 3.37 0.49 0 3 0 3.47 0.54 0 3 0 3.18 0.52 -1 -3 0 7.42 0.67 -1 -3 0 8.15 0.72 -2 -3 0 0.25 0.50 -2 -3 0 1.23 0.53 2 3 0 0.51 0.43 2 3 0 0.64 0.42 -3 -3 0 178.98 3.75 -3 -3 0 174.40 3.69 -3 -3 0 172.98 3.66 -3 -3 0 175.43 3.74 3 3 0 180.25 3.36 3 3 0 183.33 3.33 -4 -3 0 216.31 4.54 -4 -3 0 207.89 4.39 -4 -3 0 212.44 4.44 -4 -3 0 217.92 4.54 4 3 0 215.90 4.11 4 3 0 214.44 4.10 -5 -3 0 35.15 1.81 -5 -3 0 28.57 1.74 -5 -3 0 33.86 1.74 -5 -3 0 33.56 1.83 5 3 0 31.95 1.54 5 3 0 30.19 1.52 -6 -3 0 -0.49 0.66 -6 -3 0 0.54 0.78 -6 -3 0 -0.48 0.72 -6 -3 0 0.81 0.77 6 3 0 1.97 0.85 6 3 0 -0.49 0.72 -7 -3 0 8.53 1.39 -7 -3 0 6.56 1.26 -7 -3 0 10.78 1.51 -7 -3 0 9.25 1.41 7 3 0 6.11 1.24 7 3 0 9.12 1.30 -8 -3 0 31.14 2.18 -8 -3 0 30.98 2.56 -8 -3 0 31.60 2.22 -8 -3 0 34.08 2.48 8 3 0 31.87 2.14 8 3 0 32.93 2.19 -9 -3 0 0.84 1.14 -9 -3 0 -1.04 1.03 -9 -3 0 -0.82 1.02 -9 -3 0 1.83 1.23 9 3 0 2.05 1.20 9 3 0 -1.09 0.86 9 3 0 3.72 1.41 9 3 0 0.93 1.07 -10 -3 0 42.04 3.05 -10 -3 0 42.89 2.71 -10 -3 0 43.30 3.08 -10 -3 0 43.34 2.82 10 3 0 47.27 2.91 10 3 0 40.14 2.76 10 3 0 46.71 2.82 10 3 0 42.55 2.83 -11 -3 0 18.42 2.26 -11 -3 0 16.23 2.23 -11 -3 0 18.30 2.28 -11 -3 0 17.08 2.31 11 3 0 18.99 2.23 11 3 0 18.23 2.27 11 3 0 14.18 2.08 11 3 0 15.59 2.16 -12 -3 0 2.53 1.56 -12 -3 0 2.62 1.42 -12 -3 0 0.81 1.38 -12 -3 0 4.94 1.77 12 3 0 0.39 1.34 12 3 0 0.29 1.28 12 3 0 5.05 1.64 12 3 0 1.72 1.55 -13 -3 0 7.58 2.07 -13 -3 0 6.75 1.96 13 3 0 4.69 1.79 13 3 0 7.93 2.00 -14 -3 0 -0.37 1.58 -14 -3 0 7.14 2.14 -15 -3 0 1.99 1.74 -15 -3 0 0.57 1.71 14 -4 0 4.15 2.02 14 -4 0 5.24 2.25 13 -4 0 -0.20 1.49 13 -4 0 1.44 1.84 13 -4 0 1.66 1.79 13 -4 0 2.66 2.01 12 -4 0 6.17 1.95 12 -4 0 5.91 1.86 12 -4 0 5.25 1.71 12 -4 0 5.74 1.93 -12 4 0 6.13 2.25 -12 4 0 4.12 2.37 11 -4 0 11.07 2.37 11 -4 0 8.96 2.03 11 -4 0 8.42 2.07 11 -4 0 10.14 2.20 -11 4 0 9.43 2.22 -11 4 0 5.57 2.14 10 -4 0 6.89 1.83 10 -4 0 8.12 1.99 10 -4 0 0.87 1.57 10 -4 0 4.71 1.84 -10 4 0 5.10 1.82 -10 4 0 4.67 1.70 9 -4 0 28.01 2.61 9 -4 0 25.01 2.90 9 -4 0 26.68 2.64 9 -4 0 23.10 2.74 -9 4 0 34.16 3.09 -9 4 0 30.27 2.92 8 -4 0 -0.06 1.28 8 -4 0 0.10 1.01 8 -4 0 -0.53 1.26 8 -4 0 -1.30 1.18 -8 4 0 -0.97 1.34 -8 4 0 0.33 1.46 7 -4 0 8.31 1.65 7 -4 0 7.66 1.60 7 -4 0 7.45 1.49 7 -4 0 7.09 1.45 -7 4 0 6.14 1.69 -7 4 0 6.89 1.64 6 -4 0 55.91 2.61 6 -4 0 58.05 2.95 6 -4 0 55.99 2.69 6 -4 0 47.16 2.77 -6 4 0 55.55 2.77 -6 4 0 57.15 2.83 5 -4 0 23.48 1.94 5 -4 0 22.55 1.98 5 -4 0 20.26 2.01 5 -4 0 20.86 2.07 -5 4 0 21.21 1.91 -5 4 0 23.82 2.00 4 -4 0 2.83 0.92 4 -4 0 5.56 1.11 4 -4 0 3.86 0.99 4 -4 0 3.57 0.98 -4 4 0 4.54 1.08 -4 4 0 4.06 1.04 3 -4 0 63.92 2.31 3 -4 0 63.09 2.34 3 -4 0 62.01 2.46 3 -4 0 64.47 2.52 -3 4 0 61.93 2.24 -3 4 0 58.35 2.14 2 -4 0 187.80 4.27 2 -4 0 190.56 4.10 2 -4 0 195.95 4.30 2 -4 0 197.69 4.21 -2 4 0 187.90 3.96 -2 4 0 185.36 3.95 1 -4 0 75.01 2.21 1 -4 0 75.52 2.20 1 -4 0 75.07 2.21 1 -4 0 73.70 2.21 -1 4 0 76.23 2.02 -1 4 0 78.87 2.09 0 -4 0 31.91 1.37 0 -4 0 29.55 1.08 0 -4 0 31.17 1.28 0 -4 0 29.18 1.32 0 -4 0 31.10 1.28 0 -4 0 29.40 1.06 0 4 0 28.62 1.22 0 4 0 29.76 1.31 -1 -4 0 47.74 1.65 -1 -4 0 45.34 1.59 -1 -4 0 44.49 1.51 -1 -4 0 45.84 1.51 -2 -4 0 66.28 2.01 -2 -4 0 66.88 1.98 -2 -4 0 68.10 2.02 -2 -4 0 68.16 2.05 2 4 0 66.46 1.62 2 4 0 64.83 1.62 -3 -4 0 314.92 5.75 -3 -4 0 310.65 5.78 3 4 0 316.76 5.18 3 4 0 317.23 5.19 -4 -4 0 172.23 4.03 -4 -4 0 171.29 3.96 4 4 0 163.45 3.43 4 4 0 166.16 3.43 -5 -4 0 111.01 3.32 -5 -4 0 117.29 3.42 -5 -4 0 114.95 3.36 -5 -4 0 115.91 3.42 5 4 0 111.54 2.88 5 4 0 112.86 2.89 -6 -4 0 7.52 1.22 -6 -4 0 6.29 1.24 -6 -4 0 7.92 1.25 -6 -4 0 6.44 1.28 6 4 0 7.33 1.03 6 4 0 8.05 1.08 -7 -4 0 39.92 2.43 -7 -4 0 37.35 2.20 -7 -4 0 40.44 2.23 -7 -4 0 40.16 2.44 7 4 0 41.68 2.19 7 4 0 41.69 2.15 -8 -4 0 -1.63 0.96 -8 -4 0 0.98 1.15 -8 -4 0 0.89 1.12 -8 -4 0 1.23 1.20 8 4 0 2.88 1.14 8 4 0 -1.27 0.84 -9 -4 0 13.26 1.83 -9 -4 0 13.21 1.92 -9 -4 0 12.61 1.86 -9 -4 0 13.67 1.97 9 4 0 15.16 1.83 9 4 0 11.76 1.76 -10 -4 0 -2.52 1.00 -10 -4 0 -1.36 1.15 -10 -4 0 1.51 1.28 -10 -4 0 1.68 1.36 10 4 0 3.45 1.34 10 4 0 0.52 1.21 -11 -4 0 17.93 2.50 -11 -4 0 13.54 2.04 -11 -4 0 16.11 2.36 -11 -4 0 17.12 2.29 11 4 0 16.15 2.17 11 4 0 16.28 2.22 11 4 0 14.77 2.11 11 4 0 17.26 2.16 -12 -4 0 2.14 1.60 -12 -4 0 0.26 1.45 -12 -4 0 3.42 1.55 -12 -4 0 4.57 1.61 12 4 0 3.88 1.54 12 4 0 3.56 1.49 12 4 0 4.15 1.52 12 4 0 5.19 1.60 -13 -4 0 6.66 2.03 -13 -4 0 5.29 1.90 -14 -4 0 7.00 2.14 -14 -4 0 9.30 2.26 -15 -4 0 9.67 2.36 -15 -4 0 12.18 2.53 13 -5 0 15.43 2.82 13 -5 0 8.02 2.32 13 -5 0 11.89 2.50 13 -5 0 11.65 2.57 12 -5 0 2.02 1.65 12 -5 0 2.30 1.57 12 -5 0 1.08 1.55 12 -5 0 -0.37 1.27 11 -5 0 8.63 2.19 11 -5 0 6.25 1.93 11 -5 0 7.59 2.19 11 -5 0 5.40 1.90 -11 5 0 4.43 2.17 -11 5 0 6.98 2.22 10 -5 0 20.45 2.62 10 -5 0 18.58 2.64 10 -5 0 14.67 2.42 10 -5 0 19.76 2.67 -10 5 0 14.38 2.53 -10 5 0 14.84 2.52 9 -5 0 3.02 1.47 9 -5 0 4.38 1.61 9 -5 0 3.49 1.45 9 -5 0 5.15 1.65 -9 5 0 4.19 1.69 -9 5 0 6.86 1.86 8 -5 0 0.78 1.40 8 -5 0 1.26 1.16 8 -5 0 -0.74 1.29 8 -5 0 1.16 1.13 -8 5 0 1.90 1.59 -8 5 0 0.70 1.45 7 -5 0 26.98 2.78 7 -5 0 21.34 2.28 7 -5 0 21.64 2.39 7 -5 0 19.41 2.42 -7 5 0 22.50 2.42 -7 5 0 23.02 2.41 6 -5 0 0.04 0.93 6 -5 0 -0.34 0.89 6 -5 0 -1.13 1.08 6 -5 0 3.45 1.34 -6 5 0 -2.17 1.11 -6 5 0 1.04 1.32 5 -5 0 54.07 2.79 5 -5 0 49.27 2.67 5 -5 0 45.48 2.41 5 -5 0 48.56 2.44 -5 5 0 51.97 2.57 -5 5 0 47.90 2.48 4 -5 0 141.94 4.05 4 -5 0 137.05 4.27 4 -5 0 147.68 4.39 4 -5 0 151.65 4.17 -4 5 0 150.52 4.05 -4 5 0 152.16 4.05 3 -5 0 1.91 0.86 3 -5 0 -0.72 0.55 3 -5 0 0.68 0.72 3 -5 0 -0.02 0.72 -3 5 0 0.36 0.78 -3 5 0 0.12 0.76 2 -5 0 16.20 1.47 2 -5 0 14.72 1.36 2 -5 0 15.51 1.46 2 -5 0 12.18 1.32 -2 5 0 16.02 1.14 -2 5 0 12.98 1.25 -2 5 0 16.54 1.12 -2 5 0 16.14 1.35 1 -5 0 24.89 0.94 1 -5 0 24.50 0.95 1 -5 0 21.92 1.40 1 -5 0 23.61 1.41 1 -5 0 23.70 1.43 1 -5 0 23.53 1.41 -1 5 0 23.07 1.29 -1 5 0 23.10 1.28 0 -5 0 2.34 0.58 0 -5 0 1.98 0.62 0 -5 0 1.31 0.59 0 -5 0 2.90 0.74 0 -5 0 2.40 0.59 0 -5 0 2.81 0.77 0 5 0 1.20 0.68 0 5 0 1.88 0.71 -1 -5 0 56.47 1.94 -1 -5 0 60.98 1.85 -1 -5 0 59.13 2.00 -1 -5 0 55.06 1.78 1 5 0 59.67 1.96 1 5 0 57.51 1.98 -2 -5 0 97.60 2.65 -2 -5 0 101.40 2.69 -2 -5 0 96.33 2.66 -2 -5 0 93.56 2.65 2 5 0 95.57 2.18 2 5 0 94.54 2.18 -3 -5 0 0.58 0.77 -3 -5 0 0.25 0.73 3 5 0 0.29 0.55 3 5 0 -0.44 0.55 -4 -5 0 9.07 1.19 -4 -5 0 8.25 1.14 4 5 0 9.87 0.99 4 5 0 9.54 1.01 -5 -5 0 69.70 2.65 -5 -5 0 66.35 2.62 5 5 0 70.60 2.18 5 5 0 64.79 2.17 -6 -5 0 0.80 0.81 -6 -5 0 0.94 0.90 -6 -5 0 0.91 0.83 6 5 0 0.62 0.69 6 5 0 1.17 0.74 -7 -5 0 41.03 2.37 -7 -5 0 43.05 2.39 -7 -5 0 45.98 2.66 -7 -5 0 46.46 2.62 7 5 0 47.96 2.21 7 5 0 43.99 2.18 -8 -5 0 7.29 1.62 -8 -5 0 11.72 1.85 -8 -5 0 7.07 1.64 -8 -5 0 5.19 1.52 8 5 0 8.41 1.42 8 5 0 9.12 1.41 -9 -5 0 0.46 1.09 -9 -5 0 0.11 1.27 -9 -5 0 -0.16 1.21 -9 -5 0 -0.62 1.04 9 5 0 -0.99 0.87 9 5 0 -0.27 0.85 -10 -5 0 18.04 2.40 -10 -5 0 20.38 2.42 -10 -5 0 19.64 2.52 -10 -5 0 20.95 2.46 10 5 0 18.33 2.06 10 5 0 17.09 2.04 -11 -5 0 16.45 2.32 -11 -5 0 13.74 2.30 -11 -5 0 16.70 2.49 -11 -5 0 12.76 2.12 11 5 0 14.16 1.94 11 5 0 15.81 2.08 -12 -5 0 -2.03 1.25 -12 -5 0 1.61 1.51 -12 -5 0 2.68 1.49 -12 -5 0 0.55 1.43 -13 -5 0 1.60 1.35 -13 -5 0 3.20 1.74 -13 -5 0 3.20 1.69 -13 -5 0 3.38 1.54 -14 -5 0 17.41 2.82 -14 -5 0 23.18 3.05 -15 -5 0 3.40 1.92 -15 -5 0 0.32 1.57 13 -6 0 -0.82 1.63 13 -6 0 1.95 2.01 13 -6 0 -0.33 1.97 13 -6 0 -1.60 1.58 12 -6 0 4.61 1.86 12 -6 0 1.38 1.84 12 -6 0 1.20 1.77 12 -6 0 -1.13 1.39 11 -6 0 0.72 1.64 11 -6 0 0.08 1.60 11 -6 0 1.61 1.67 11 -6 0 1.37 1.65 10 -6 0 1.62 1.68 10 -6 0 0.26 1.33 10 -6 0 1.27 1.69 10 -6 0 0.95 1.47 -10 6 0 -0.83 1.74 -10 6 0 0.39 1.83 9 -6 0 11.83 2.20 9 -6 0 14.10 2.37 9 -6 0 8.66 1.97 9 -6 0 9.67 2.02 -9 6 0 12.00 2.25 -9 6 0 9.95 2.30 8 -6 0 4.19 1.67 8 -6 0 1.16 1.50 8 -6 0 2.05 1.45 8 -6 0 2.22 1.48 -8 6 0 4.01 1.67 -8 6 0 2.12 1.66 7 -6 0 22.44 2.48 7 -6 0 22.71 2.44 7 -6 0 18.35 2.36 7 -6 0 19.92 2.48 -7 6 0 23.52 2.54 -7 6 0 24.62 2.67 6 -6 0 48.25 3.02 6 -6 0 53.46 3.12 6 -6 0 45.06 2.67 6 -6 0 50.77 2.78 -6 6 0 46.54 2.88 -6 6 0 47.34 2.87 5 -6 0 7.67 1.40 5 -6 0 4.62 1.23 5 -6 0 5.21 1.34 5 -6 0 5.87 1.34 -5 6 0 5.37 1.43 -5 6 0 4.27 1.43 4 -6 0 1.99 0.95 4 -6 0 1.12 0.90 4 -6 0 1.13 0.86 4 -6 0 2.38 0.97 -4 6 0 1.75 1.06 -4 6 0 1.79 1.09 3 -6 0 65.60 2.64 3 -6 0 62.95 2.72 3 -6 0 61.63 2.60 3 -6 0 59.93 2.66 -3 6 0 64.80 2.60 -3 6 0 62.02 2.56 2 -6 0 59.15 2.39 2 -6 0 60.61 2.47 2 -6 0 62.67 2.49 2 -6 0 60.52 2.43 -2 6 0 61.36 2.17 -2 6 0 59.50 2.28 -2 6 0 64.44 2.28 -2 6 0 66.45 2.43 1 -6 0 2.42 0.76 1 -6 0 3.33 0.57 1 -6 0 1.66 0.73 1 -6 0 3.87 0.85 1 -6 0 3.48 0.82 1 -6 0 3.09 0.54 -1 6 0 3.24 0.81 -1 6 0 3.76 0.84 0 -6 0 0.74 0.53 0 -6 0 0.04 0.51 0 -6 0 0.83 0.55 0 -6 0 1.54 0.76 0 -6 0 -0.05 0.50 0 -6 0 -1.02 0.61 0 6 0 0.15 0.64 0 6 0 0.22 0.63 -1 -6 0 18.50 1.53 -1 -6 0 18.40 1.51 -1 -6 0 19.18 1.18 -1 -6 0 17.85 1.13 1 6 0 16.34 1.24 1 6 0 18.81 1.37 -2 -6 0 46.34 1.90 -2 -6 0 47.61 1.97 -2 -6 0 46.56 1.90 -2 -6 0 49.60 2.03 -3 -6 0 49.85 2.10 -3 -6 0 54.49 2.17 -3 -6 0 53.03 2.13 -3 -6 0 56.72 2.17 3 6 0 55.93 1.75 3 6 0 54.23 1.70 -4 -6 0 70.51 2.64 -4 -6 0 74.37 2.70 4 6 0 71.01 2.15 4 6 0 73.08 2.17 -5 -6 0 19.49 1.79 -5 -6 0 20.44 1.82 5 6 0 21.12 1.36 5 6 0 21.02 1.41 -6 -6 0 116.66 3.86 -6 -6 0 119.44 3.88 6 6 0 111.60 3.05 6 6 0 118.76 3.17 -7 -6 0 25.83 2.36 -7 -6 0 26.84 2.44 7 6 0 28.07 1.75 7 6 0 25.85 1.76 -8 -6 0 3.81 1.51 -8 -6 0 0.44 1.23 8 6 0 2.89 1.09 8 6 0 2.19 1.02 -9 -6 0 0.90 1.18 -9 -6 0 -1.16 1.14 -9 -6 0 -0.16 1.16 -9 -6 0 0.29 1.21 9 6 0 1.72 1.11 9 6 0 -0.54 0.99 -10 -6 0 6.83 1.84 -10 -6 0 10.29 1.97 -10 -6 0 10.78 2.07 -10 -6 0 10.78 2.05 -11 -6 0 1.28 1.20 -11 -6 0 6.47 1.77 -11 -6 0 3.59 1.49 -11 -6 0 3.33 1.38 -12 -6 0 11.42 2.20 -12 -6 0 11.34 2.16 -12 -6 0 13.39 2.38 -12 -6 0 16.29 2.63 -13 -6 0 5.28 1.76 -13 -6 0 2.01 1.60 -13 -6 0 7.80 2.03 -13 -6 0 4.79 1.72 -14 -6 0 2.26 1.92 -14 -6 0 2.05 1.72 12 -7 0 -1.62 1.26 12 -7 0 -1.98 1.37 12 -7 0 0.30 1.51 12 -7 0 -1.28 1.60 11 -7 0 7.18 2.21 11 -7 0 8.03 2.22 11 -7 0 6.12 2.14 11 -7 0 8.44 2.14 10 -7 0 20.59 2.90 10 -7 0 25.23 3.09 10 -7 0 23.61 3.00 10 -7 0 23.14 3.11 -10 7 0 22.85 2.99 -10 7 0 27.55 3.52 9 -7 0 1.04 1.33 9 -7 0 0.92 1.53 9 -7 0 -0.16 1.37 9 -7 0 3.06 1.55 -9 7 0 2.00 1.75 -9 7 0 1.08 1.83 8 -7 0 2.15 1.53 8 -7 0 0.42 1.41 8 -7 0 0.43 1.30 8 -7 0 3.58 1.58 -8 7 0 1.55 1.63 -8 7 0 3.59 1.84 7 -7 0 4.22 1.56 7 -7 0 4.94 1.67 7 -7 0 5.38 1.73 7 -7 0 6.87 1.81 -7 7 0 5.78 1.80 -7 7 0 4.64 1.65 6 -7 0 -0.65 0.98 6 -7 0 -0.21 1.23 6 -7 0 0.84 1.27 6 -7 0 -0.34 1.04 -6 7 0 0.90 1.45 -6 7 0 0.46 1.33 5 -7 0 6.56 1.53 5 -7 0 8.40 1.62 5 -7 0 8.59 1.51 5 -7 0 9.53 1.74 -5 7 0 8.60 1.75 -5 7 0 8.94 1.75 4 -7 0 1.20 1.08 4 -7 0 0.32 0.87 4 -7 0 1.02 1.10 4 -7 0 -0.47 0.79 -4 7 0 2.09 1.17 -4 7 0 0.82 1.08 3 -7 0 0.89 0.95 3 -7 0 1.45 0.93 3 -7 0 0.76 0.83 3 -7 0 2.63 0.98 -3 7 0 0.03 0.90 -3 7 0 1.18 0.94 2 -7 0 27.72 1.94 2 -7 0 31.21 1.95 2 -7 0 29.96 1.98 2 -7 0 32.74 1.98 -2 7 0 26.96 1.68 -2 7 0 27.55 1.73 1 -7 0 55.21 2.39 1 -7 0 53.22 2.26 1 -7 0 50.31 2.32 1 -7 0 56.75 2.32 1 -7 0 54.56 1.64 1 -7 0 52.96 1.64 -1 7 0 51.93 2.12 -1 7 0 57.28 2.23 0 -7 0 12.38 1.27 0 -7 0 17.31 1.62 0 -7 0 13.94 1.53 0 -7 0 13.93 1.16 0 -7 0 13.93 1.01 0 -7 0 15.73 1.38 0 7 0 13.89 1.37 0 7 0 10.51 1.20 -1 -7 0 17.33 1.53 -1 -7 0 16.21 1.31 -1 -7 0 16.73 1.50 -1 -7 0 16.33 1.34 1 7 0 16.28 1.55 1 7 0 19.22 1.61 -2 -7 0 40.36 1.87 -2 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1.48 9 -8 0 10.56 2.19 9 -8 0 16.14 2.53 9 -8 0 11.00 2.35 9 -8 0 9.28 2.17 -9 8 0 8.86 2.27 -9 8 0 12.95 2.50 8 -8 0 3.82 1.82 8 -8 0 4.07 1.76 8 -8 0 2.63 1.43 8 -8 0 4.98 1.63 -8 8 0 2.80 1.78 -8 8 0 6.50 1.84 7 -8 0 1.20 1.25 7 -8 0 -2.74 1.01 7 -8 0 -1.09 1.00 7 -8 0 -0.28 1.38 -7 8 0 2.45 1.61 -7 8 0 1.13 1.43 6 -8 0 42.39 3.04 6 -8 0 39.87 2.75 6 -8 0 42.55 2.99 6 -8 0 41.12 3.05 -6 8 0 42.09 3.02 -6 8 0 41.03 2.96 5 -8 0 8.46 1.82 5 -8 0 8.87 1.78 5 -8 0 6.91 1.69 5 -8 0 9.23 1.73 -5 8 0 6.05 1.79 -5 8 0 6.32 1.76 4 -8 0 6.56 1.45 4 -8 0 6.20 1.42 4 -8 0 9.11 1.60 4 -8 0 9.25 1.58 -4 8 0 6.31 1.56 -4 8 0 7.08 1.61 3 -8 0 1.95 1.13 3 -8 0 2.10 1.20 3 -8 0 1.54 1.07 3 -8 0 1.72 1.19 -3 8 0 3.46 1.21 -3 8 0 1.50 1.07 2 -8 0 2.02 0.88 2 -8 0 1.07 1.04 2 -8 0 0.84 0.54 2 -8 0 0.65 1.02 2 -8 0 0.14 0.51 2 -8 0 0.59 0.91 -2 8 0 0.56 0.83 -2 8 0 -0.19 0.80 1 -8 0 12.66 1.06 1 -8 0 12.92 1.59 1 -8 0 14.16 1.64 1 -8 0 12.61 1.08 1 -8 0 12.06 1.41 1 -8 0 11.16 1.41 -1 8 0 13.42 1.53 -1 8 0 13.30 1.50 0 -8 0 50.29 2.21 0 -8 0 45.94 1.81 0 -8 0 52.88 2.22 0 -8 0 50.77 1.86 0 -8 0 51.26 2.46 0 -8 0 45.33 2.38 0 8 0 45.57 2.21 0 8 0 44.99 2.16 -1 -8 0 52.43 2.45 -1 -8 0 52.19 2.46 -1 -8 0 48.30 1.99 -1 -8 0 54.53 2.10 1 8 0 53.78 2.34 1 8 0 51.15 2.26 -2 -8 0 -0.23 0.84 -2 -8 0 0.37 0.63 -2 -8 0 0.41 0.67 -2 -8 0 0.32 0.84 2 8 0 0.67 0.73 2 8 0 1.52 0.81 -3 -8 0 20.55 1.89 -3 -8 0 20.07 1.81 -3 -8 0 22.62 1.91 -3 -8 0 20.99 1.83 3 8 0 20.59 1.33 3 8 0 20.45 1.30 -4 -8 0 1.30 1.04 -4 -8 0 4.26 1.17 -4 -8 0 3.85 1.07 -4 -8 0 2.21 1.08 4 8 0 2.78 0.83 4 8 0 3.92 0.92 -5 -8 0 56.18 2.81 -5 -8 0 52.24 2.74 5 8 0 50.34 2.06 5 8 0 51.65 2.11 -6 -8 0 22.38 2.22 -6 -8 0 22.02 2.18 6 8 0 22.47 1.68 6 8 0 23.82 1.68 -7 -8 0 19.41 2.24 -7 -8 0 24.12 2.46 7 8 0 15.16 1.52 7 8 0 20.41 1.65 -8 -8 0 0.65 1.20 -8 -8 0 -0.17 1.09 -9 -8 0 43.64 2.98 -9 -8 0 39.61 3.25 -10 -8 0 6.20 1.92 -10 -8 0 7.44 1.91 -11 -8 0 2.48 1.39 -11 -8 0 0.47 1.29 -12 -8 0 5.42 1.93 -12 -8 0 4.73 2.01 -13 -8 0 1.69 1.63 -13 -8 0 3.26 1.89 -14 -8 0 3.42 1.96 -14 -8 0 1.63 1.87 -15 -8 0 1.66 1.95 -15 -8 0 2.10 1.92 11 -9 0 -1.48 1.76 11 -9 0 1.77 1.68 11 -9 0 0.14 1.85 11 -9 0 0.79 1.70 10 -9 0 11.91 2.60 10 -9 0 12.55 2.55 10 -9 0 7.33 2.04 10 -9 0 6.69 2.16 9 -9 0 2.20 1.75 9 -9 0 -0.97 1.24 9 -9 0 0.68 1.31 9 -9 0 0.78 1.63 8 -9 0 4.57 1.66 8 -9 0 7.30 1.91 8 -9 0 8.87 2.19 8 -9 0 7.84 2.13 -8 9 0 6.82 1.99 -8 9 0 8.26 2.17 7 -9 0 11.34 2.23 7 -9 0 11.74 2.23 7 -9 0 11.77 2.20 7 -9 0 9.17 2.03 -7 9 0 12.51 2.20 -7 9 0 7.82 1.95 6 -9 0 1.59 1.40 6 -9 0 2.66 1.51 6 -9 0 1.98 1.52 6 -9 0 3.00 1.62 -6 9 0 -0.85 1.44 -6 9 0 2.40 1.63 5 -9 0 28.69 2.74 5 -9 0 22.76 2.55 5 -9 0 22.53 2.62 5 -9 0 24.02 2.56 -5 9 0 28.25 2.71 -5 9 0 29.35 2.75 4 -9 0 1.31 1.20 4 -9 0 -0.65 1.13 4 -9 0 -0.34 1.20 4 -9 0 0.52 1.11 -4 9 0 -0.67 1.18 -4 9 0 0.49 1.29 3 -9 0 16.64 1.99 3 -9 0 20.83 2.23 3 -9 0 13.28 1.85 3 -9 0 14.19 1.87 -3 9 0 12.52 1.85 -3 9 0 14.19 1.89 2 -9 0 16.92 2.05 2 -9 0 18.19 2.02 2 -9 0 15.60 2.06 2 -9 0 16.90 1.96 -2 9 0 17.66 1.84 -2 9 0 17.59 1.94 1 -9 0 24.75 2.26 1 -9 0 26.31 1.84 1 -9 0 24.85 2.22 1 -9 0 27.26 1.95 1 -9 0 24.17 1.36 1 -9 0 24.62 1.39 -1 9 0 25.00 1.89 -1 9 0 22.37 1.97 0 -9 0 0.26 0.74 0 -9 0 0.07 1.05 0 -9 0 -2.35 0.85 0 -9 0 0.63 0.71 0 -9 0 -0.21 0.68 0 -9 0 0.50 0.87 0 9 0 -0.27 0.86 0 9 0 0.31 0.93 -1 -9 0 76.11 2.66 -1 -9 0 78.78 2.74 -1 -9 0 73.99 3.07 -1 -9 0 72.98 3.03 1 9 0 77.08 2.93 1 9 0 73.44 2.94 -2 -9 0 6.40 1.39 -2 -9 0 5.28 1.21 -2 -9 0 6.32 1.19 -2 -9 0 5.11 1.10 2 9 0 5.25 1.19 2 9 0 6.49 1.37 -3 -9 0 1.66 1.09 -3 -9 0 1.85 1.06 -3 -9 0 1.38 0.98 -3 -9 0 1.17 1.11 3 9 0 2.48 0.76 3 9 0 1.59 0.75 -4 -9 0 11.82 1.76 -4 -9 0 11.52 1.67 -4 -9 0 11.65 1.67 -4 -9 0 13.68 1.77 4 9 0 11.48 1.25 4 9 0 12.13 1.23 -5 -9 0 38.17 2.47 -5 -9 0 34.75 2.44 5 9 0 36.11 1.92 5 9 0 39.48 1.93 -6 -9 0 1.05 1.27 -6 -9 0 0.75 1.29 -7 -9 0 1.48 1.43 -7 -9 0 0.21 1.22 -8 -9 0 19.45 2.53 -8 -9 0 17.40 2.38 -9 -9 0 2.13 1.41 -9 -9 0 0.85 1.34 -10 -9 0 26.71 2.92 -10 -9 0 21.16 2.63 -11 -9 0 9.01 2.18 -11 -9 0 7.77 2.14 -12 -9 0 2.91 1.87 -12 -9 0 -2.26 1.57 -13 -9 0 -1.03 1.61 -13 -9 0 0.93 1.74 -14 -9 0 6.73 2.20 -14 -9 0 5.02 2.15 11 -10 0 2.24 1.92 11 -10 0 0.33 1.83 10 -10 0 -1.71 1.65 10 -10 0 1.55 1.53 10 -10 0 3.15 2.01 10 -10 0 1.62 1.61 9 -10 0 2.85 1.72 9 -10 0 4.39 1.74 9 -10 0 6.42 2.20 9 -10 0 6.40 2.07 8 -10 0 1.01 1.28 8 -10 0 1.29 1.63 8 -10 0 3.84 1.84 8 -10 0 4.36 1.78 7 -10 0 2.59 1.78 7 -10 0 2.95 1.51 7 -10 0 0.13 1.23 7 -10 0 1.85 1.56 -7 10 0 -0.02 1.44 -7 10 0 0.53 1.51 6 -10 0 11.18 2.28 6 -10 0 13.16 2.36 6 -10 0 11.28 2.18 6 -10 0 11.22 2.25 -6 10 0 15.26 2.30 -6 10 0 14.52 2.22 5 -10 0 0.55 1.42 5 -10 0 1.50 1.43 5 -10 0 1.79 1.35 5 -10 0 0.97 1.48 -5 10 0 2.44 1.48 -5 10 0 -0.39 1.28 4 -10 0 8.06 1.79 4 -10 0 6.26 1.73 4 -10 0 5.40 1.57 4 -10 0 7.22 1.70 -4 10 0 4.29 1.57 -4 10 0 7.58 1.93 3 -10 0 5.98 1.55 3 -10 0 8.05 1.80 3 -10 0 7.59 1.70 3 -10 0 6.56 1.65 -3 10 0 7.13 1.60 -3 10 0 7.46 1.57 -3 10 0 6.48 1.48 -3 10 0 9.17 1.70 2 -10 0 1.91 1.37 2 -10 0 0.70 0.97 2 -10 0 2.30 1.39 2 -10 0 3.27 1.23 -2 10 0 0.64 1.05 -2 10 0 1.57 1.15 1 -10 0 3.49 1.17 1 -10 0 -0.97 0.97 1 -10 0 0.79 1.07 1 -10 0 0.25 0.98 -1 10 0 -0.12 1.02 -1 10 0 -0.30 1.05 0 -10 0 45.12 2.41 0 -10 0 44.47 2.03 0 -10 0 41.63 2.71 0 -10 0 46.52 2.41 0 -10 0 40.95 2.51 0 -10 0 40.53 1.98 0 10 0 43.20 2.52 0 10 0 43.34 2.46 -1 -10 0 27.31 2.45 -1 -10 0 25.88 1.79 -1 -10 0 28.00 2.51 -1 -10 0 25.56 1.75 1 10 0 30.37 2.52 1 10 0 29.48 2.17 -2 -10 0 10.45 1.64 -2 -10 0 10.31 1.47 -2 -10 0 9.11 1.48 -2 -10 0 9.56 1.58 2 10 0 10.12 1.71 2 10 0 10.85 1.73 -3 -10 0 11.61 1.68 -3 -10 0 9.62 1.64 -3 -10 0 10.04 1.52 -3 -10 0 11.03 1.51 3 10 0 9.90 1.27 3 10 0 15.06 1.97 3 10 0 13.61 1.42 3 10 0 11.56 1.71 -4 -10 0 21.78 2.14 -4 -10 0 21.60 2.25 -4 -10 0 21.51 2.29 -4 -10 0 24.03 2.18 4 10 0 21.98 1.69 4 10 0 24.07 1.63 -5 -10 0 2.00 1.32 -5 -10 0 0.60 1.33 -6 -10 0 7.87 1.65 -6 -10 0 7.66 1.71 -7 -10 0 1.21 1.36 -7 -10 0 2.28 1.33 -8 -10 0 13.57 2.32 -8 -10 0 13.25 2.21 -9 -10 0 27.75 2.98 -9 -10 0 28.01 3.06 -10 -10 0 8.49 2.13 -10 -10 0 7.58 2.16 -11 -10 0 1.84 1.73 -11 -10 0 2.56 1.79 -12 -10 0 8.12 2.15 -12 -10 0 5.49 1.93 -13 -10 0 0.17 1.56 -13 -10 0 1.58 1.60 -14 -10 0 4.98 2.23 -14 -10 0 1.17 1.95 10 -11 0 -0.83 1.98 10 -11 0 0.06 1.86 10 -11 0 1.02 1.96 10 -11 0 2.28 2.00 9 -11 0 0.21 1.81 9 -11 0 0.18 1.34 9 -11 0 0.73 1.58 9 -11 0 -0.93 1.67 8 -11 0 3.66 1.82 8 -11 0 5.30 1.81 8 -11 0 3.86 2.08 8 -11 0 7.92 2.29 7 -11 0 10.57 2.40 7 -11 0 7.66 2.24 7 -11 0 9.24 2.12 -7 11 0 9.51 2.23 -7 11 0 12.47 2.30 6 -11 0 -0.94 1.34 6 -11 0 -0.83 1.29 6 -11 0 -2.48 1.07 6 -11 0 0.73 1.35 -6 11 0 -1.98 1.25 -6 11 0 0.58 1.53 5 -11 0 11.46 2.10 5 -11 0 12.29 2.16 5 -11 0 8.07 1.85 5 -11 0 8.17 2.01 -5 11 0 16.05 2.33 -5 11 0 12.02 2.07 4 -11 0 13.16 2.10 4 -11 0 11.40 2.00 4 -11 0 11.15 1.97 4 -11 0 13.00 2.12 -4 11 0 13.30 2.03 -4 11 0 10.07 1.98 3 -11 0 4.67 1.71 3 -11 0 6.32 1.72 3 -11 0 4.93 1.77 3 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15.30 2.42 -7 -11 0 17.46 2.41 -8 -11 0 7.76 2.01 -8 -11 0 4.67 1.85 -9 -11 0 0.96 1.59 -9 -11 0 1.31 1.52 -10 -11 0 -0.95 1.58 -10 -11 0 1.86 1.70 -11 -11 0 5.83 2.15 -11 -11 0 4.35 2.05 -12 -11 0 0.81 1.61 -12 -11 0 -0.77 1.40 -13 -11 0 2.45 2.09 -13 -11 0 1.04 1.97 -14 -11 0 8.45 2.57 -14 -11 0 4.19 2.29 9 -12 0 3.43 2.17 9 -12 0 4.86 2.22 9 -12 0 5.47 2.26 9 -12 0 -1.08 1.78 8 -12 0 1.17 1.63 8 -12 0 1.07 1.76 8 -12 0 2.46 2.00 8 -12 0 0.96 1.80 7 -12 0 -2.30 1.34 7 -12 0 -1.47 1.24 7 -12 0 -0.24 1.45 7 -12 0 -1.49 1.49 6 -12 0 5.47 2.05 6 -12 0 5.00 2.01 6 -12 0 9.08 2.25 6 -12 0 10.28 2.34 -6 12 0 9.32 2.26 -6 12 0 12.72 2.42 5 -12 0 -2.49 1.28 5 -12 0 -0.71 1.22 5 -12 0 0.11 1.51 5 -12 0 -0.58 1.15 -5 12 0 2.23 1.58 -5 12 0 0.58 1.40 4 -12 0 3.90 1.59 4 -12 0 7.39 1.87 4 -12 0 3.15 1.41 4 -12 0 3.83 1.58 -4 12 0 4.64 1.68 -4 12 0 6.22 1.77 3 -12 0 20.33 2.58 3 -12 0 26.97 2.85 3 -12 0 23.58 2.62 3 -12 0 26.61 2.90 -3 12 0 22.57 2.38 -3 12 0 24.95 2.62 -3 12 0 25.95 2.73 -3 12 0 26.07 2.59 2 -12 0 28.94 2.79 2 -12 0 27.79 2.85 2 -12 0 31.44 2.91 2 -12 0 28.51 2.99 -2 12 0 34.31 2.80 -2 12 0 25.24 2.61 1 -12 0 28.71 2.97 1 -12 0 22.67 2.33 1 -12 0 22.75 2.32 1 -12 0 20.64 2.65 -1 12 0 23.19 2.39 -1 12 0 22.22 2.47 0 -12 0 27.51 2.73 0 -12 0 29.51 2.85 0 12 0 31.05 2.77 0 12 0 32.21 2.37 -1 -12 0 2.90 1.24 -1 -12 0 4.77 1.53 -1 -12 0 4.94 1.29 -1 -12 0 3.25 1.46 1 12 0 4.14 1.58 1 12 0 1.92 1.44 -2 -12 0 0.38 1.48 -2 -12 0 0.40 1.38 -2 -12 0 -0.53 1.07 -2 -12 0 0.69 1.09 2 12 0 1.39 1.19 2 12 0 1.16 1.16 -3 -12 0 16.51 2.39 -3 -12 0 12.22 2.17 -3 -12 0 10.87 1.86 -3 -12 0 12.30 1.87 3 12 0 13.79 2.03 3 12 0 9.26 1.78 -4 -12 0 15.49 2.12 -4 -12 0 17.91 2.26 -4 -12 0 15.89 2.06 -4 -12 0 18.05 2.15 4 12 0 16.86 2.45 4 12 0 18.11 2.40 -5 -12 0 6.96 1.73 -5 -12 0 7.67 1.85 -5 -12 0 4.59 1.64 -5 -12 0 6.02 1.79 -6 -12 0 10.58 1.96 -6 -12 0 10.43 1.91 -7 -12 0 1.56 1.44 -7 -12 0 0.77 1.28 -8 -12 0 15.36 2.50 -8 -12 0 15.63 2.53 -9 -12 0 16.20 2.51 -9 -12 0 13.15 2.28 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-0.16 0.00 11 5 23 -0.71 0.00 -1 6 23 0.13 0.00 0 6 23 0.52 0.00 1 6 23 0.18 0.00 9 6 23 -0.89 0.00 10 6 23 -0.14 0.00 0 7 23 -0.36 0.00 1 7 23 -0.47 0.00 2 7 23 0.13 0.00 8 7 23 -0.09 0.00 9 7 23 -0.01 0.00 10 7 23 -0.11 0.00 1 8 23 -0.07 0.00 2 8 23 1.03 0.00 3 8 23 1.57 0.00 4 8 23 1.23 0.00 5 8 23 -0.12 0.00 6 8 23 -1.20 0.00 7 8 23 -1.12 0.00 8 8 23 -0.14 0.00 9 8 23 0.59 0.00 2 9 23 -0.16 0.00 3 9 23 -0.49 0.00 4 9 23 -0.68 0.00 5 9 23 -0.44 0.00 6 9 23 0.46 0.00 7 9 23 0.90 0.00 8 9 23 -0.15 0.00 4 10 23 -0.70 0.00 5 10 23 0.30 0.00 6 10 23 0.85 0.00 0 -7 24 0.49 0.00 1 -7 24 0.86 0.00 2 -7 24 0.47 0.00 3 -7 24 0.20 0.00 4 -7 24 -0.38 0.00 5 -7 24 -0.98 0.00 -1 -6 24 0.75 0.00 0 -6 24 0.19 0.00 1 -6 24 -0.17 0.00 2 -6 24 0.34 0.00 3 -6 24 0.80 0.00 4 -6 24 0.99 0.00 5 -6 24 0.47 0.00 6 -6 24 -0.16 0.00 -1 -5 24 -0.34 0.00 0 -5 24 0.15 0.00 1 -5 24 -0.42 0.00 2 -5 24 -0.89 0.00 3 -5 24 -0.38 0.00 4 -5 24 0.27 0.00 5 -5 24 0.77 0.00 6 -5 24 0.06 0.00 7 -5 24 -0.83 0.00 -2 -4 24 -0.01 0.00 -1 -4 24 -0.50 0.00 0 -4 24 -0.54 0.00 1 -4 24 0.41 0.00 5 -4 24 -0.77 0.00 6 -4 24 0.21 0.00 7 -4 24 0.91 0.00 8 -4 24 0.89 0.00 -2 -3 24 -0.22 0.00 -1 -3 24 0.43 0.00 0 -3 24 -0.05 0.00 6 -3 24 0.27 0.00 7 -3 24 0.94 0.00 8 -3 24 0.24 0.00 -2 -2 24 0.37 0.00 -1 -2 24 0.00 0.00 0 -2 24 0.18 0.00 7 -2 24 -1.16 0.00 8 -2 24 -0.77 0.00 9 -2 24 -0.11 0.00 -2 -1 24 -0.10 0.00 -1 -1 24 -0.23 0.00 8 -1 24 -0.01 0.00 9 -1 24 0.61 0.00 -2 0 24 -0.54 0.00 -1 0 24 -0.02 0.00 8 0 24 0.55 0.00 9 0 24 -0.32 0.00 10 0 24 -0.09 0.00 -2 1 24 0.53 0.00 -1 1 24 0.31 0.00 0 1 24 -0.33 0.00 8 1 24 -0.41 0.00 9 1 24 -0.28 0.00 10 1 24 -0.14 0.00 -2 2 24 0.39 0.00 -1 2 24 0.08 0.00 0 2 24 -0.45 0.00 8 2 24 -0.13 0.00 9 2 24 0.28 0.00 10 2 24 0.32 0.00 -1 3 24 -0.38 0.00 0 3 24 0.43 0.00 1 3 24 0.50 0.00 8 3 24 0.72 0.00 9 3 24 0.46 0.00 10 3 24 -0.14 0.00 -1 4 24 -0.02 0.00 0 4 24 0.27 0.00 1 4 24 0.07 0.00 8 4 24 -0.12 0.00 9 4 24 -0.22 0.00 10 4 24 -0.18 0.00 0 5 24 -0.03 0.00 1 5 24 -0.31 0.00 2 5 24 -0.41 0.00 3 5 24 -0.86 0.00 7 5 24 0.15 0.00 8 5 24 -0.61 0.00 9 5 24 -0.96 0.00 1 6 24 -0.28 0.00 2 6 24 0.60 0.00 3 6 24 1.35 0.00 4 6 24 0.71 0.00 5 6 24 -0.05 0.00 6 6 24 -0.62 0.00 7 6 24 -1.03 0.00 8 6 24 -0.12 0.00 9 6 24 0.50 0.00 2 7 24 0.52 0.00 3 7 24 0.82 0.00 4 7 24 0.73 0.00 5 7 24 -0.28 0.00 6 7 24 -0.84 0.00 7 7 24 -0.34 0.00 8 7 24 0.28 0.00 3 8 24 -0.93 0.00 4 8 24 -0.94 0.00 5 8 24 -0.30 0.00 6 8 24 0.74 0.00 7 8 24 1.42 0.00 1 -5 25 0.18 0.00 2 -5 25 0.40 0.00 3 -5 25 -0.31 0.00 4 -5 25 -0.66 0.00 5 -5 25 -0.73 0.00 0 -4 25 0.32 0.00 1 -4 25 -0.09 0.00 2 -4 25 0.67 0.00 3 -4 25 1.10 0.00 4 -4 25 0.17 0.00 5 -4 25 -0.53 0.00 6 -4 25 -0.24 0.00 0 -3 25 0.40 0.00 1 -3 25 0.28 0.00 2 -3 25 -0.44 0.00 3 -3 25 0.12 0.00 4 -3 25 1.02 0.00 5 -3 25 1.03 0.00 6 -3 25 0.38 0.00 7 -3 25 -0.68 0.00 0 -2 25 -0.26 0.00 1 -2 25 0.04 0.00 2 -2 25 -0.02 0.00 3 -2 25 -0.84 0.00 4 -2 25 -0.33 0.00 5 -2 25 0.41 0.00 6 -2 25 -0.06 0.00 7 -2 25 -0.45 0.00 0 -1 25 0.04 0.00 1 -1 25 -0.23 0.00 2 -1 25 -0.24 0.00 3 -1 25 -0.14 0.00 4 -1 25 -1.10 0.00 5 -1 25 -1.26 0.00 6 -1 25 -0.35 0.00 7 -1 25 0.52 0.00 8 -1 25 0.68 0.00 0 0 25 -0.12 0.00 1 0 25 -0.11 0.00 2 0 25 -0.22 0.00 3 0 25 0.03 0.00 4 0 25 0.39 0.00 5 0 25 -0.07 0.00 6 0 25 0.13 0.00 7 0 25 0.35 0.00 8 0 25 0.04 0.00 0 1 25 -0.09 0.00 1 1 25 -0.04 0.00 2 1 25 0.90 0.00 3 1 25 0.91 0.00 4 1 25 0.78 0.00 5 1 25 1.02 0.00 6 1 25 0.20 0.00 7 1 25 -0.42 0.00 8 1 25 -0.38 0.00 0 2 25 0.22 0.00 1 2 25 0.52 0.00 2 2 25 0.17 0.00 3 2 25 0.42 0.00 4 2 25 0.01 0.00 5 2 25 -0.46 0.00 6 2 25 -0.34 0.00 7 2 25 -0.35 0.00 8 2 25 0.10 0.00 1 3 25 0.11 0.00 2 3 25 -0.92 0.00 3 3 25 -1.72 0.00 4 3 25 -0.88 0.00 5 3 25 -0.40 0.00 6 3 25 0.02 0.00 7 3 25 0.58 0.00 8 3 25 0.16 0.00 1 4 25 -0.65 0.00 2 4 25 -0.38 0.00 3 4 25 -0.37 0.00 4 4 25 -0.40 0.00 5 4 25 0.57 0.00 6 4 25 0.82 0.00 7 4 25 0.39 0.00 8 4 25 -0.10 0.00 2 5 25 0.58 0.00 3 5 25 1.70 0.00 4 5 25 1.35 0.00 5 5 25 0.23 0.00 6 5 25 -0.40 0.00 7 5 25 -0.95 0.00 8 5 25 -0.37 0.00 3 6 25 0.36 0.00 4 6 25 0.28 0.00 5 6 25 -0.49 0.00 6 6 25 -1.01 0.00 7 6 25 -0.29 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 260918) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.032 0.243 0.321 74 6 ' ' 2 -0.032 0.757 0.679 74 5 ' ' 3 0.142 0.271 0.026 9 0 ' ' 4 0.298 0.645 0.546 11 0 ' ' 5 0.702 0.355 0.454 11 0 ' ' 6 0.858 0.729 0.974 9 0 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 0 0 1.758 -1 -2 1 3.206 0 -2 1 2.901 0 -1 1 1.695 1 1 1 2.027 1 2 1 2.960 1 -1 2 2.885 1 0 2 2.355 1 -2 3 4.380 1 -1 3 3.569 1 -2 4 5.070 2 -1 4 5.089 2 0 4 4.714 2 -1 5 5.811 3 -1 5 6.753 2 0 5 5.494 3 -1 6 7.398 3 -1 7 8.131 3 0 7 7.849 4 -1 8 9.748 3 -2 9 10.189 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 1 in P-1 CELL 12.3202 15.2533 20.1701 88.56 74.88 76.92 SPGR P-1 # Solvent Accessible Volume = 189 # Electrons Found in S.A.V. = 12 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.142 0.271 0.286 ! 2.71 eA-3 C102 0.916 0.242 0.357 ! 1.52 eA-3 Q103 0.332 0.132 0.414 ! 1.09 eA-3 Q104 0.970 0.408-0.002 ! 0.92 eA-3 Q105 0.812 0.728 0.268 ! 0.84 eA-3 Q106 0.517 0.296 0.375 ! 0.82 eA-3 Q107 0.796 0.545 0.170 ! 0.76 eA-3 Q108 0.299 0.234 0.499 ! 0.74 eA-3 Q109 0.097 0.987 0.013 ! 0.74 eA-3 Q110 0.770 0.578 0.038 ! 0.74 eA-3 Q111 0.674 0.963 0.457 ! 0.73 eA-3 Q112 0.550 0.958 0.361 ! 0.71 eA-3 Q113 0.265 0.716 0.199 ! 0.70 eA-3 Q114 0.530 0.345 0.271 ! 0.70 eA-3 Q115 0.537 0.750 0.413 ! 0.70 eA-3 Q116 0.796 0.178 0.289 ! 0.70 eA-3 Q117 0.796 0.233 0.343 ! 0.69 eA-3 Q118 0.511 0.343 0.176 ! 0.69 eA-3 Q119 0.939 0.370 0.270 ! 0.69 eA-3 Q120 0.777 0.358 0.309 ! 0.68 eA-3 Q121 0.035 0.637 0.176 ! 0.68 eA-3 Q122 0.453 0.145 0.311 ! 0.68 eA-3 Q123 0.184 0.693 0.212 ! 0.68 eA-3 Q124 0.502 0.798 0.249 ! 0.68 eA-3 Q125 0.234 0.265 0.109 ! 0.67 eA-3 Q126 0.299 0.595 0.363 ! 0.67 eA-3 Q127 0.514 0.781 0.155 ! 0.67 eA-3 Q128 0.328 0.565 0.467 ! 0.67 eA-3 Q129 0.437 0.078 0.220 ! 0.67 eA-3 Q130 0.750 0.850 0.447 ! 0.67 eA-3 Q131 0.107 0.596 0.078 ! 0.67 eA-3 Q132 0.220 0.932 0.360 ! 0.66 eA-3 Q133 0.125 0.063 0.192 ! 0.66 eA-3 Q134 0.986 0.165 0.080 ! 0.65 eA-3 Q135 0.983 0.648 0.017 ! 0.65 eA-3 Q136 0.985 0.283 0.031 ! 0.65 eA-3 Q137 0.078 0.180 0.024 ! 0.65 eA-3 Q138 0.593 0.520 0.243 ! 0.65 eA-3 Q139 0.016 0.545 0.028 ! 0.65 eA-3 Q140 0.922 0.860 0.269 ! 0.65 eA-3 Q141 0.799 0.308 0.361 ! 0.65 eA-3 Q142 0.770 0.129 0.456 ! 0.65 eA-3 Q143 0.816 0.117 0.320 ! 0.64 eA-3 Q144 0.637 0.017 0.310 ! 0.64 eA-3 Q145 0.199 0.549 0.185 ! 0.64 eA-3 Q146 0.657 0.168 0.408 ! 0.64 eA-3 Q147 0.641 0.843 0.313 ! 0.64 eA-3 Q148 0.605 0.014 0.374 ! 0.64 eA-3 Q149 0.202 0.067 0.425 ! 0.63 eA-3 Q150 0.236 0.192 0.207 ! 0.63 eA-3 Q151 0.799 0.843 0.453 ! 0.63 eA-3 Q152 0.062 0.984 0.067 ! 0.63 eA-3 Q153 0.703 0.758 0.094 ! 0.62 eA-3 C154 0.044 0.216 0.345 ! 0.62 eA-3 Q155 0.795 0.871 0.031 ! 0.62 eA-3 Q156 0.453 0.512 0.085 ! 0.61 eA-3 Q157 0.373 0.895 0.469 ! 0.61 eA-3 Q158 0.671 0.118 0.503 ! 0.61 eA-3 Q159 0.795 0.606 0.018 ! 0.61 eA-3 Q160 0.266 0.417 0.013 ! 0.61 eA-3 Q161 0.624 0.464 0.308 ! 0.61 eA-3 Q162 0.408 0.173 0.308 ! 0.61 eA-3 Q163 0.588 0.312 0.374 ! 0.61 eA-3 Q164 0.703 0.274 0.090 ! 0.60 eA-3 Q165 0.845 0.352 0.295 ! 0.60 eA-3 Q166 0.826 0.222 0.287 ! 0.60 eA-3 Q167 0.764 0.703 0.470 ! 0.60 eA-3 Q168 0.660 0.578 0.161 ! 0.60 eA-3 Q169 0.657 0.538 0.173 ! 0.60 eA-3 Q170 0.593 0.125 0.301 ! 0.60 eA-3 Q171 0.767 0.068 0.407 ! 0.59 eA-3 Q172 0.984 0.451 0.035 ! 0.59 eA-3 Q173 0.236 0.756 0.287 ! 0.59 eA-3 Q174 0.441 0.541 0.061 ! 0.59 eA-3 Q175 0.753 0.143 0.285 ! 0.59 eA-3 Q176 0.111 0.152 0.277 ! 0.59 eA-3 Q177 0.158 0.812 0.271 ! 0.58 eA-3 Q178 0.831 0.281 0.319 ! 0.58 eA-3 Q179 0.721 0.725 0.265 ! 0.58 eA-3 Q180 0.109 0.305 0.092 ! 0.58 eA-3 Q181 0.688 0.871 0.287 ! 0.58 eA-3 Q182 0.142 0.762 0.184 ! 0.58 eA-3 Q183 0.860 0.705 0.047 ! 0.58 eA-3 Q184 0.143 0.421 0.108 ! 0.58 eA-3 Q185 0.577 0.955 0.303 ! 0.57 eA-3 Q186 0.593 0.892 0.436 ! 0.57 eA-3 Q187 0.628 0.495 0.357 ! 0.57 eA-3 Q188 0.516 0.637 0.309 ! 0.57 eA-3 Q189 0.496 0.407 0.482 ! 0.57 eA-3 Q190 0.078 0.293 0.019 ! 0.57 eA-3 Q191 0.220 0.315 0.391 ! 0.57 eA-3 Q192 0.827 0.063 0.375 ! 0.57 eA-3 Q193 0.031 0.333 0.329 ! 0.57 eA-3 Q194 0.550 0.686 0.299 ! 0.57 eA-3 Q195 1.002 0.467 0.175 ! 0.57 eA-3 Q196 0.642 0.858 0.092 ! 0.56 eA-3 Q197 0.579 0.048 0.474 ! 0.56 eA-3 Q198 0.263 0.892 0.434 ! 0.56 eA-3 Q199 0.813 0.949 0.224 ! 0.56 eA-3 ) ; _shelx_fab_checksum 29868 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 Dy1 Dy 0.16736(2) 0.74849(2) 0.24752(2) 0.03308(9) Uani 1 1 d . . . . . Cl1 Cl -0.00439(14) 0.61505(12) 0.13967(9) 0.0861(5) Uani 1 1 d . . . . . Cl2 Cl 0.36685(12) 0.75390(12) 0.03157(9) 0.0798(5) Uani 1 1 d . . . . . Cl3 Cl 0.46125(11) 0.71810(10) 0.29405(7) 0.0623(4) Uani 1 1 d . . . . . Cl4 Cl 0.05625(11) 0.85634(12) 0.47844(8) 0.0792(5) Uani 1 1 d . . . . . Cl5 Cl -0.03902(14) 1.00628(13) 0.34782(9) 0.0948(6) Uani 1 1 d . . . . . Cl6 Cl -0.05908(15) 0.84561(12) 0.11859(11) 0.0995(6) Uani 1 1 d . . . . . N1 N 0.1313(5) 0.6595(4) -0.1172(3) 0.0723(15) Uani 1 1 d . . . . . N2 N 0.4465(4) 0.8230(3) 0.5336(2) 0.0509(11) Uani 1 1 d . . . . . N3 N -0.3232(4) 1.1486(4) 0.2086(3) 0.0718(15) Uani 1 1 d . . . . . O1 O 0.2902(3) 0.6086(2) 0.24059(17) 0.0493(9) Uani 1 1 d . . . . . O2 O 0.2801(3) 0.8495(2) 0.21260(17) 0.0480(8) Uani 1 1 d . . . . . O3 O 0.0312(2) 0.6781(2) 0.31040(17) 0.0532(9) Uani 1 1 d . . . . . O4 O 0.1876(3) 0.7008(2) 0.14227(19) 0.0649(10) Uani 1 1 d . . . . . O5 O 0.1966(5) 0.6856(4) -0.1657(3) 0.1080(18) Uani 1 1 d . . . . . O6 O 0.0512(5) 0.6296(3) -0.1221(3) 0.1028(17) Uani 1 1 d . . . . . O7 O 0.2056(3) 0.7689(2) 0.34741(16) 0.0489(8) Uani 1 1 d . . . . . O8 O 0.5510(3) 0.7980(3) 0.5171(2) 0.0737(12) Uani 1 1 d . . . . . O9 O 0.3918(3) 0.8574(3) 0.5907(2) 0.0749(12) Uani 1 1 d . . . . . O10 O 0.0243(3) 0.8619(2) 0.24180(19) 0.0615(10) Uani 1 1 d . . . . . O11 O -0.3590(4) 1.2092(3) 0.2531(3) 0.1066(17) Uani 1 1 d . . . . . O12 O -0.3613(4) 1.1484(3) 0.1589(3) 0.0979(16) Uani 1 1 d . . . . . P1 P 0.38281(10) 0.52363(8) 0.22731(7) 0.0440(3) Uani 1 1 d . . . . . P2 P 0.31357(10) 0.93718(9) 0.19427(7) 0.0453(3) Uani 1 1 d . . . . . P3 P -0.08426(10) 0.67806(9) 0.35891(7) 0.0463(3) Uani 1 1 d . . . . . C1 C 0.3427(4) 0.4381(3) 0.1855(3) 0.0506(13) Uani 1 1 d . . . . . C2 C 0.2361(5) 0.4575(4) 0.1717(3) 0.079(2) Uani 1 1 d . . . . . H2 H 0.185972 0.513306 0.185038 0.095 Uiso 1 1 calc R U . . . C3 C 0.2045(5) 0.3949(5) 0.1385(4) 0.097(2) Uani 1 1 d . . . . . H3 H 0.132400 0.408370 0.129473 0.116 Uiso 1 1 calc R U . . . C4 C 0.2767(7) 0.3127(5) 0.1181(4) 0.095(2) Uani 1 1 d . . . . . H4 H 0.253150 0.270210 0.096246 0.114 Uiso 1 1 calc R U . . . C5 C 0.3823(7) 0.2934(4) 0.1298(4) 0.090(2) Uani 1 1 d . . . . . H5 H 0.431815 0.237627 0.115495 0.108 Uiso 1 1 calc R U . . . C6 C 0.4173(5) 0.3558(4) 0.1627(4) 0.084(2) Uani 1 1 d . . . . . H6 H 0.490945 0.342706 0.169592 0.101 Uiso 1 1 calc R U . . . C7 C 0.5154(4) 0.5379(3) 0.1705(3) 0.0489(13) Uani 1 1 d . . . . . C8 C 0.6139(4) 0.5366(4) 0.1902(3) 0.0609(15) Uani 1 1 d . . . . . H8 H 0.614407 0.526413 0.235823 0.073 Uiso 1 1 calc R U . . . C9 C 0.7113(5) 0.5501(4) 0.1443(4) 0.085(2) Uani 1 1 d . . . . . H9 H 0.777121 0.549499 0.158924 0.102 Uiso 1 1 calc R U . . . C10 C 0.7126(6) 0.5642(4) 0.0775(5) 0.094(3) Uani 1 1 d . . . . . H10 H 0.779415 0.572930 0.046364 0.113 Uiso 1 1 calc R U . . . C11 C 0.6171(7) 0.5657(5) 0.0559(4) 0.103(3) Uani 1 1 d . . . . . H11 H 0.617840 0.575346 0.010047 0.123 Uiso 1 1 calc R U . . . C12 C 0.5192(5) 0.5530(4) 0.1024(4) 0.085(2) Uani 1 1 d . . . . . H12 H 0.453479 0.554484 0.087499 0.102 Uiso 1 1 calc R U . . . C13 C 0.4091(4) 0.4822(3) 0.3073(3) 0.0471(13) Uani 1 1 d . . . . . C14 C 0.4831(5) 0.4000(4) 0.3114(3) 0.0667(16) Uani 1 1 d . . . . . H14 H 0.522226 0.364867 0.271668 0.080 Uiso 1 1 calc R U . . . C15 C 0.4986(5) 0.3706(4) 0.3736(4) 0.0742(18) Uani 1 1 d . . . . . H15 H 0.547777 0.315134 0.375849 0.089 Uiso 1 1 calc R U . . . C16 C 0.4431(6) 0.4215(4) 0.4324(3) 0.0752(18) Uani 1 1 d . . . . . H16 H 0.454467 0.400727 0.474369 0.090 Uiso 1 1 calc R U . . . C17 C 0.3700(5) 0.5038(4) 0.4294(3) 0.0711(17) Uani 1 1 d . . . . . H17 H 0.332253 0.538998 0.469298 0.085 Uiso 1 1 calc R U . . . C18 C 0.3535(4) 0.5336(4) 0.3670(3) 0.0601(15) Uani 1 1 d . . . . . H18 H 0.304093 0.589009 0.365043 0.072 Uiso 1 1 calc R U . . . C19 C 0.2108(4) 1.0097(3) 0.1577(3) 0.0474(13) Uani 1 1 d . . . . . C20 C 0.1785(5) 0.9751(4) 0.1050(3) 0.0676(16) Uani 1 1 d . . . . . H20 H 0.212018 0.915908 0.089072 0.081 Uiso 1 1 calc R U . . . C21 C 0.0971(5) 1.0269(5) 0.0758(4) 0.0791(19) Uani 1 1 d . . . . . H21 H 0.076895 1.002913 0.040036 0.095 Uiso 1 1 calc R U . . . C22 C 0.0465(5) 1.1130(5) 0.0993(4) 0.082(2) Uani 1 1 d . . . . . H22 H -0.008082 1.147905 0.079408 0.098 Uiso 1 1 calc R U . . . C23 C 0.0758(6) 1.1487(4) 0.1525(4) 0.093(2) Uani 1 1 d . . . . . H23 H 0.039834 1.207215 0.169206 0.112 Uiso 1 1 calc R U . . . C24 C 0.1582(5) 1.0976(4) 0.1806(4) 0.0770(19) Uani 1 1 d . . . . . H24 H 0.179072 1.122557 0.215681 0.092 Uiso 1 1 calc R U . . . C25 C 0.3226(4) 0.9964(3) 0.2674(3) 0.0496(13) Uani 1 1 d . . . . . C26 C 0.3936(5) 1.0575(4) 0.2634(3) 0.0715(17) Uani 1 1 d . . . . . H26 H 0.442355 1.065567 0.221084 0.086 Uiso 1 1 calc R U . . . C27 C 0.3934(5) 1.1055(4) 0.3195(4) 0.0785(19) Uani 1 1 d . . . . . H27 H 0.440321 1.146283 0.315533 0.094 Uiso 1 1 calc R U . . . C28 C 0.3227(6) 1.0924(4) 0.3818(4) 0.0748(18) Uani 1 1 d . . . . . H28 H 0.322674 1.124347 0.420501 0.090 Uiso 1 1 calc R U . . . C29 C 0.2525(5) 1.0338(4) 0.3886(3) 0.0743(18) Uani 1 1 d . . . . . H29 H 0.205046 1.026024 0.431413 0.089 Uiso 1 1 calc R U . . . C30 C 0.2519(5) 0.9858(4) 0.3316(3) 0.0597(15) Uani 1 1 d . . . . . H30 H 0.203673 0.945849 0.336325 0.072 Uiso 1 1 calc R U . . . C31 C 0.4525(4) 0.9189(3) 0.1335(3) 0.0493(13) Uani 1 1 d . . . . . C32 C 0.4910(5) 0.9874(4) 0.0946(3) 0.0631(15) Uani 1 1 d . . . . . H32 H 0.441754 1.043963 0.097062 0.076 Uiso 1 1 calc R U . . . C33 C 0.6018(5) 0.9724(5) 0.0523(3) 0.0778(19) Uani 1 1 d . . . . . H33 H 0.627719 1.019417 0.027820 0.093 Uiso 1 1 calc R U . . . C34 C 0.6730(6) 0.8893(6) 0.0464(4) 0.085(2) Uani 1 1 d . . . . . H34 H 0.746719 0.878965 0.016704 0.102 Uiso 1 1 calc R U . . . C35 C 0.6363(5) 0.8208(5) 0.0840(4) 0.092(2) Uani 1 1 d . . . . . H35 H 0.686103 0.764330 0.080838 0.111 Uiso 1 1 calc R U . . . C36 C 0.5251(4) 0.8347(4) 0.1270(3) 0.0667(16) Uani 1 1 d . . . . . H36 H 0.499778 0.787337 0.151333 0.080 Uiso 1 1 calc R U . . . C37 C -0.1383(4) 0.5854(3) 0.3384(3) 0.0474(13) Uani 1 1 d . . . . . C38 C -0.0641(5) 0.5158(4) 0.2960(3) 0.0625(15) Uani 1 1 d . . . . . H38 H 0.011983 0.518918 0.276134 0.075 Uiso 1 1 calc R U . . . C39 C -0.1024(7) 0.4411(5) 0.2830(3) 0.087(2) Uani 1 1 d . . . . . H39 H -0.052224 0.394376 0.254018 0.105 Uiso 1 1 calc R U . . . C40 C -0.2135(7) 0.4359(5) 0.3125(4) 0.085(2) Uani 1 1 d . . . . . H40 H -0.239356 0.385781 0.303559 0.102 Uiso 1 1 calc R U . . . C41 C -0.2862(6) 0.5038(5) 0.3551(4) 0.086(2) Uani 1 1 d . . . . . H41 H -0.361987 0.500134 0.375297 0.103 Uiso 1 1 calc R U . . . C42 C -0.2490(5) 0.5776(4) 0.3684(3) 0.0689(17) Uani 1 1 d . . . . . H42 H -0.299517 0.623340 0.398238 0.083 Uiso 1 1 calc R U . . . C43 C -0.1930(4) 0.7772(4) 0.3564(3) 0.0544(14) Uani 1 1 d . . . . . C44 C -0.2489(5) 0.7859(4) 0.3048(3) 0.0731(18) Uani 1 1 d . . . . . H44 H -0.231264 0.740088 0.271504 0.088 Uiso 1 1 calc R U . . . C45 C -0.3322(5) 0.8643(6) 0.3032(4) 0.093(3) Uani 1 1 d . . . . . H45 H -0.370175 0.871058 0.268523 0.112 Uiso 1 1 calc R U . . . C46 C -0.3584(6) 0.9314(5) 0.3526(5) 0.096(3) Uani 1 1 d . . . . . H46 H -0.415267 0.982936 0.351817 0.115 Uiso 1 1 calc R U . . . C47 C -0.3019(6) 0.9232(5) 0.4027(4) 0.094(2) Uani 1 1 d . . . . . H47 H -0.319275 0.969499 0.435562 0.113 Uiso 1 1 calc R U . . . C48 C -0.2192(5) 0.8468(4) 0.4050(3) 0.0716(17) Uani 1 1 d . . . . . H48 H -0.180640 0.841584 0.439384 0.086 Uiso 1 1 calc R U . . . C49 C -0.0753(4) 0.6619(3) 0.4452(3) 0.0510(13) Uani 1 1 d . . . . . C50 C -0.1723(5) 0.6732(4) 0.5007(3) 0.0673(16) Uani 1 1 d . . . . . H50 H -0.245187 0.694015 0.493459 0.081 Uiso 1 1 calc R U . . . C51 C -0.1622(6) 0.6543(5) 0.5655(4) 0.093(2) Uani 1 1 d . . . . . H51 H -0.228258 0.661433 0.601902 0.111 Uiso 1 1 calc R U . . . C52 C -0.0564(8) 0.6251(6) 0.5774(4) 0.121(3) Uani 1 1 d . . . . . H52 H -0.049983 0.614030 0.621937 0.146 Uiso 1 1 calc R U . . . C53 C 0.0406(7) 0.6121(6) 0.5234(5) 0.128(3) Uani 1 1 d . . . . . H53 H 0.112835 0.590891 0.531429 0.154 Uiso 1 1 calc R U . . . C54 C 0.0324(5) 0.6300(5) 0.4576(4) 0.088(2) Uani 1 1 d . . . . . H54 H 0.098822 0.620785 0.421370 0.105 Uiso 1 1 calc R U . . . C55 C 0.1782(4) 0.6870(3) 0.0817(3) 0.0466(13) Uani 1 1 d . . . . . C56 C 0.0894(4) 0.6488(3) 0.0694(3) 0.0523(13) Uani 1 1 d . . . . . C57 C 0.0762(5) 0.6394(3) 0.0056(3) 0.0562(14) Uani 1 1 d . . . . . H57 H 0.017271 0.614160 -0.000320 0.067 Uiso 1 1 calc R U . . . C58 C 0.1498(5) 0.6672(4) -0.0506(3) 0.0534(14) Uani 1 1 d . . . . . C59 C 0.2403(4) 0.7018(3) -0.0428(3) 0.0527(14) Uani 1 1 d . . . . . H59 H 0.291546 0.718870 -0.080780 0.063 Uiso 1 1 calc R U . . . C60 C 0.2530(4) 0.7106(3) 0.0216(3) 0.0502(13) Uani 1 1 d . . . . . C61 C 0.2611(4) 0.7823(3) 0.3902(2) 0.0412(11) Uani 1 1 d . . . . . C62 C 0.3838(4) 0.7610(3) 0.3748(2) 0.0423(12) Uani 1 1 d . . . . . C63 C 0.4430(4) 0.7745(3) 0.4204(2) 0.0431(12) Uani 1 1 d . . . . . H63 H 0.523261 0.759680 0.408112 0.052 Uiso 1 1 calc R U . . . C64 C 0.3828(4) 0.8104(3) 0.4848(3) 0.0437(12) Uani 1 1 d . . . . . C65 C 0.2626(4) 0.8346(3) 0.5036(3) 0.0470(13) Uani 1 1 d . . . . . H65 H 0.222365 0.860004 0.546910 0.056 Uiso 1 1 calc R U . . . C66 C 0.2055(4) 0.8202(3) 0.4571(3) 0.0455(12) Uani 1 1 d . . . . . C67 C -0.0550(4) 0.9296(3) 0.2341(3) 0.0490(13) Uani 1 1 d . . . . . C68 C -0.0980(4) 1.0055(4) 0.2788(3) 0.0545(14) Uani 1 1 d . . . . . C69 C -0.1836(4) 1.0768(4) 0.2705(3) 0.0623(16) Uani 1 1 d . . . . . H69 H -0.209483 1.125956 0.301492 0.075 Uiso 1 1 calc R U . . . C70 C -0.2301(4) 1.0747(4) 0.2166(3) 0.0555(15) Uani 1 1 d . . . . . C71 C -0.1923(4) 1.0039(4) 0.1699(3) 0.0607(15) Uani 1 1 d . . . . . H71 H -0.224375 1.003633 0.132981 0.073 Uiso 1 1 calc R U . . . C72 C -0.1066(4) 0.9333(3) 0.1783(3) 0.0566(15) Uani 1 1 d . . . . . 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 Dy1 0.02546(11) 0.03982(13) 0.03368(14) -0.00009(9) -0.00833(8) -0.00602(8) Cl1 0.0797(10) 0.0968(12) 0.0757(12) 0.0196(10) -0.0045(9) -0.0280(9) Cl2 0.0593(8) 0.0995(12) 0.0866(12) -0.0137(10) -0.0239(8) -0.0225(8) Cl3 0.0498(7) 0.0910(10) 0.0428(8) -0.0163(7) -0.0032(6) -0.0178(7) Cl4 0.0406(7) 0.1206(13) 0.0667(10) -0.0249(9) -0.0124(7) 0.0025(8) Cl5 0.0775(11) 0.1260(15) 0.0755(12) -0.0009(11) -0.0309(9) 0.0007(10) Cl6 0.0888(12) 0.0792(11) 0.1282(17) -0.0314(11) -0.0534(11) 0.0183(9) N1 0.093(4) 0.066(3) 0.065(4) -0.006(3) -0.039(3) -0.012(3) N2 0.059(3) 0.053(3) 0.046(3) 0.004(2) -0.025(2) -0.012(2) N3 0.050(3) 0.065(3) 0.082(4) 0.022(3) -0.004(3) 0.006(3) O1 0.0439(18) 0.0466(19) 0.054(2) -0.0073(17) -0.0184(16) 0.0044(15) O2 0.0432(17) 0.0446(19) 0.061(2) 0.0101(17) -0.0178(16) -0.0168(15) O3 0.0371(17) 0.064(2) 0.057(2) 0.0139(18) -0.0089(16) -0.0133(16) O4 0.074(2) 0.077(3) 0.041(2) -0.0086(19) -0.0220(19) -0.004(2) O5 0.169(5) 0.117(4) 0.053(3) 0.003(3) -0.041(3) -0.049(4) O6 0.112(4) 0.121(4) 0.096(4) -0.023(3) -0.062(3) -0.024(3) O7 0.0468(19) 0.066(2) 0.038(2) -0.0029(17) -0.0138(16) -0.0173(17) O8 0.052(2) 0.114(3) 0.065(3) 0.004(2) -0.026(2) -0.029(2) O9 0.081(3) 0.091(3) 0.053(3) -0.019(2) -0.033(2) -0.001(2) O10 0.0378(18) 0.061(2) 0.078(3) 0.018(2) -0.0133(18) -0.0001(17) O11 0.098(3) 0.077(3) 0.102(4) 0.010(3) -0.004(3) 0.039(3) O12 0.074(3) 0.085(3) 0.132(5) 0.029(3) -0.048(3) 0.009(2) P1 0.0345(6) 0.0419(7) 0.0519(9) -0.0042(6) -0.0114(6) -0.0006(5) P2 0.0394(7) 0.0473(8) 0.0533(9) 0.0088(7) -0.0149(6) -0.0157(6) P3 0.0298(6) 0.0581(8) 0.0491(9) 0.0115(7) -0.0065(6) -0.0116(6) C1 0.038(3) 0.056(3) 0.055(4) -0.008(3) -0.007(2) -0.010(2) C2 0.049(3) 0.088(5) 0.098(5) -0.027(4) -0.014(3) -0.016(3) C3 0.055(4) 0.124(6) 0.120(7) -0.031(5) -0.026(4) -0.031(4) C4 0.100(6) 0.100(6) 0.093(6) -0.032(5) -0.013(5) -0.049(5) C5 0.106(6) 0.059(4) 0.100(6) -0.029(4) -0.022(5) -0.014(4) C6 0.069(4) 0.066(4) 0.112(6) -0.035(4) -0.025(4) 0.003(3) C7 0.041(3) 0.041(3) 0.060(4) 0.004(3) -0.010(3) -0.004(2) C8 0.042(3) 0.069(4) 0.070(4) 0.004(3) -0.015(3) -0.007(3) C9 0.046(3) 0.089(5) 0.113(7) 0.000(5) -0.007(4) -0.016(3) C10 0.057(4) 0.079(5) 0.117(7) 0.009(5) 0.027(4) -0.017(4) C11 0.088(5) 0.131(7) 0.081(6) 0.025(5) 0.002(4) -0.040(5) C12 0.066(4) 0.104(5) 0.086(6) 0.022(4) -0.019(4) -0.027(4) C13 0.041(3) 0.039(3) 0.058(4) 0.005(3) -0.012(2) -0.006(2) C14 0.077(4) 0.049(3) 0.067(4) 0.004(3) -0.020(3) 0.001(3) C15 0.079(4) 0.057(4) 0.081(5) 0.018(4) -0.024(4) -0.001(3) C16 0.089(5) 0.082(5) 0.062(5) 0.030(4) -0.026(4) -0.030(4) C17 0.078(4) 0.085(5) 0.048(4) 0.005(3) -0.010(3) -0.019(4) C18 0.052(3) 0.060(3) 0.063(4) 0.000(3) -0.011(3) -0.005(3) C19 0.045(3) 0.051(3) 0.055(4) 0.017(3) -0.020(3) -0.021(2) C20 0.063(4) 0.071(4) 0.078(5) 0.017(3) -0.030(3) -0.020(3) C21 0.064(4) 0.100(5) 0.088(5) 0.021(4) -0.039(4) -0.027(4) C22 0.060(4) 0.088(5) 0.100(6) 0.044(4) -0.031(4) -0.013(4) C23 0.090(5) 0.063(4) 0.132(7) 0.013(4) -0.055(5) -0.001(4) C24 0.078(4) 0.052(4) 0.114(6) 0.010(4) -0.054(4) -0.008(3) C25 0.044(3) 0.044(3) 0.063(4) -0.001(3) -0.016(3) -0.011(2) C26 0.063(4) 0.082(4) 0.074(5) -0.003(4) -0.010(3) -0.034(3) C27 0.069(4) 0.080(4) 0.099(6) -0.015(4) -0.025(4) -0.035(4) C28 0.079(4) 0.076(4) 0.073(5) -0.021(4) -0.029(4) -0.012(4) C29 0.081(4) 0.075(4) 0.059(4) -0.009(3) -0.006(3) -0.015(4) C30 0.069(4) 0.058(3) 0.053(4) 0.002(3) -0.009(3) -0.023(3) C31 0.047(3) 0.056(3) 0.052(3) 0.011(3) -0.019(2) -0.020(3) C32 0.057(3) 0.074(4) 0.065(4) 0.016(3) -0.019(3) -0.027(3) C33 0.069(4) 0.112(6) 0.059(4) 0.023(4) -0.004(3) -0.049(4) C34 0.059(4) 0.121(6) 0.073(5) -0.001(5) -0.006(3) -0.030(4) C35 0.059(4) 0.089(5) 0.108(6) -0.006(5) 0.002(4) -0.002(4) C36 0.053(3) 0.065(4) 0.079(5) 0.007(3) -0.009(3) -0.017(3) C37 0.039(3) 0.057(3) 0.049(3) 0.013(3) -0.014(2) -0.014(2) C38 0.061(3) 0.079(4) 0.048(4) 0.007(3) -0.013(3) -0.019(3) C39 0.106(6) 0.100(5) 0.063(5) -0.014(4) -0.028(4) -0.028(5) C40 0.103(6) 0.096(5) 0.082(5) 0.000(4) -0.046(5) -0.049(5) C41 0.077(4) 0.112(6) 0.089(5) 0.005(5) -0.030(4) -0.055(4) C42 0.048(3) 0.084(4) 0.076(5) -0.002(4) -0.012(3) -0.022(3) C43 0.036(3) 0.063(4) 0.062(4) 0.016(3) -0.006(3) -0.015(3) C44 0.056(3) 0.079(4) 0.087(5) 0.024(4) -0.029(3) -0.013(3) C45 0.060(4) 0.117(6) 0.125(7) 0.075(6) -0.052(4) -0.043(4) C46 0.058(4) 0.076(5) 0.139(8) 0.036(5) -0.011(5) -0.006(4) C47 0.090(5) 0.073(5) 0.099(6) 0.009(4) -0.009(5) 0.006(4) C48 0.069(4) 0.059(4) 0.081(5) 0.018(4) -0.016(3) -0.007(3) C49 0.039(3) 0.054(3) 0.059(4) 0.018(3) -0.014(3) -0.010(2) C50 0.058(3) 0.093(5) 0.050(4) 0.020(3) -0.015(3) -0.016(3) C51 0.091(5) 0.127(6) 0.055(5) 0.025(4) -0.010(4) -0.030(5) C52 0.129(7) 0.175(9) 0.076(6) 0.052(6) -0.051(6) -0.044(7) C53 0.090(6) 0.196(10) 0.112(8) 0.053(7) -0.061(6) -0.022(6) C54 0.059(4) 0.131(6) 0.073(5) 0.028(4) -0.027(3) -0.013(4) C55 0.055(3) 0.048(3) 0.030(3) 0.000(2) -0.014(2) 0.006(2) C56 0.053(3) 0.052(3) 0.049(4) 0.003(3) -0.010(3) -0.011(3) C57 0.063(3) 0.052(3) 0.061(4) -0.004(3) -0.029(3) -0.014(3) C58 0.061(3) 0.057(3) 0.044(4) -0.012(3) -0.025(3) -0.004(3) C59 0.062(3) 0.051(3) 0.035(3) 0.000(3) -0.008(3) 0.000(3) C60 0.049(3) 0.050(3) 0.048(4) -0.009(3) -0.016(3) 0.000(2) C61 0.044(3) 0.044(3) 0.036(3) 0.002(2) -0.014(2) -0.008(2) C62 0.039(2) 0.056(3) 0.032(3) -0.002(2) -0.009(2) -0.011(2) C63 0.038(2) 0.052(3) 0.040(3) 0.000(2) -0.012(2) -0.010(2) C64 0.044(3) 0.050(3) 0.043(3) 0.003(2) -0.019(2) -0.015(2) C65 0.052(3) 0.051(3) 0.034(3) -0.004(2) -0.010(2) -0.006(2) C66 0.040(3) 0.058(3) 0.040(3) -0.007(2) -0.015(2) -0.008(2) C67 0.031(2) 0.049(3) 0.062(4) 0.016(3) -0.010(2) -0.003(2) C68 0.038(3) 0.065(4) 0.056(4) 0.011(3) -0.009(3) -0.009(3) C69 0.049(3) 0.052(3) 0.071(4) -0.001(3) 0.000(3) 0.001(3) C70 0.037(3) 0.052(3) 0.070(4) 0.017(3) -0.010(3) -0.001(2) C71 0.045(3) 0.059(3) 0.074(4) 0.007(3) -0.019(3) 0.000(3) C72 0.042(3) 0.048(3) 0.074(4) 0.004(3) -0.013(3) -0.002(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O4 Dy1 O10 92.24(14) . . ? O4 Dy1 O7 161.07(12) . . ? O10 Dy1 O7 105.59(13) . . ? O4 Dy1 O2 93.49(13) . . ? O10 Dy1 O2 84.58(12) . . ? O7 Dy1 O2 82.16(12) . . ? O4 Dy1 O3 102.31(14) . . ? O10 Dy1 O3 87.15(12) . . ? O7 Dy1 O3 85.19(12) . . ? O2 Dy1 O3 162.43(12) . . ? O4 Dy1 O1 77.11(12) . . ? O10 Dy1 O1 164.61(12) . . ? O7 Dy1 O1 86.49(11) . . ? O2 Dy1 O1 106.88(11) . . ? O3 Dy1 O1 84.37(11) . . ? O6 N1 O5 123.6(6) . . ? O6 N1 C58 118.8(6) . . ? O5 N1 C58 117.6(6) . . ? O8 N2 O9 122.7(4) . . ? O8 N2 C64 118.9(4) . . ? O9 N2 C64 118.4(4) . . ? O12 N3 O11 123.0(5) . . ? O12 N3 C70 119.5(6) . . ? O11 N3 C70 117.5(6) . . ? P1 O1 Dy1 171.0(2) . . ? P2 O2 Dy1 160.05(19) . . ? P3 O3 Dy1 152.8(2) . . ? C55 O4 Dy1 166.8(3) . . ? C61 O7 Dy1 160.0(3) . . ? C67 O10 Dy1 175.8(3) . . ? O1 P1 C7 113.0(2) . . ? O1 P1 C1 111.4(2) . . ? C7 P1 C1 104.6(2) . . ? O1 P1 C13 109.7(2) . . ? C7 P1 C13 109.2(2) . . ? C1 P1 C13 108.8(2) . . ? O2 P2 C19 111.0(2) . . ? O2 P2 C25 112.3(2) . . ? C19 P2 C25 107.2(2) . . ? O2 P2 C31 110.6(2) . . ? C19 P2 C31 108.5(2) . . ? C25 P2 C31 107.0(2) . . ? O3 P3 C49 112.0(2) . . ? O3 P3 C43 113.8(2) . . ? C49 P3 C43 109.0(3) . . ? O3 P3 C37 110.6(2) . . ? C49 P3 C37 104.9(2) . . ? C43 P3 C37 106.0(2) . . ? C6 C1 C2 118.8(5) . . ? C6 C1 P1 122.6(4) . . ? C2 C1 P1 118.4(4) . . ? C3 C2 C1 119.8(6) . . ? C3 C2 H2 120.1 . . ? C1 C2 H2 120.1 . . ? C2 C3 C4 121.3(6) . . ? C2 C3 H3 119.4 . . ? C4 C3 H3 119.4 . . ? C5 C4 C3 119.7(6) . . ? C5 C4 H4 120.2 . . ? C3 C4 H4 120.2 . . ? C4 C5 C6 120.4(6) . . ? C4 C5 H5 119.8 . . ? C6 C5 H5 119.8 . . ? C1 C6 C5 119.9(6) . . ? C1 C6 H6 120.0 . . ? C5 C6 H6 120.0 . . ? C8 C7 C12 117.1(5) . . ? C8 C7 P1 124.4(5) . . ? C12 C7 P1 118.5(4) . . ? C9 C8 C7 121.2(6) . . ? C9 C8 H8 119.4 . . ? C7 C8 H8 119.4 . . ? C8 C9 C10 120.3(7) . . ? C8 C9 H9 119.9 . . ? C10 C9 H9 119.9 . . ? C11 C10 C9 120.3(6) . . ? C11 C10 H10 119.8 . . ? C9 C10 H10 119.8 . . ? C10 C11 C12 119.1(7) . . ? C10 C11 H11 120.4 . . ? C12 C11 H11 120.4 . . ? C11 C12 C7 122.0(7) . . ? C11 C12 H12 119.0 . . ? C7 C12 H12 119.0 . . ? C14 C13 C18 118.6(5) . . ? C14 C13 P1 122.3(4) . . ? C18 C13 P1 119.1(4) . . ? C15 C14 C13 120.2(6) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C16 C15 C14 120.9(6) . . ? C16 C15 H15 119.5 . . ? C14 C15 H15 119.5 . . ? C15 C16 C17 119.8(6) . . ? C15 C16 H16 120.1 . . ? C17 C16 H16 120.1 . . ? C16 C17 C18 119.6(6) . . ? C16 C17 H17 120.2 . . ? C18 C17 H17 120.2 . . ? C17 C18 C13 120.9(5) . . ? C17 C18 H18 119.5 . . ? C13 C18 H18 119.5 . . ? C20 C19 C24 117.9(5) . . ? C20 C19 P2 118.1(4) . . ? C24 C19 P2 123.9(4) . . ? C19 C20 C21 121.0(6) . . ? C19 C20 H20 119.5 . . ? C21 C20 H20 119.5 . . ? C22 C21 C20 120.0(7) . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C21 C22 C23 120.2(6) . . ? C21 C22 H22 119.9 . . ? C23 C22 H22 119.9 . . ? C24 C23 C22 119.7(6) . . ? C24 C23 H23 120.2 . . ? C22 C23 H23 120.2 . . ? C23 C24 C19 121.2(6) . . ? C23 C24 H24 119.4 . . ? C19 C24 H24 119.4 . . ? C30 C25 C26 117.1(5) . . ? C30 C25 P2 119.2(4) . . ? C26 C25 P2 123.7(4) . . ? C27 C26 C25 122.1(6) . . ? C27 C26 H26 118.9 . . ? C25 C26 H26 118.9 . . ? C26 C27 C28 118.7(6) . . ? C26 C27 H27 120.7 . . ? C28 C27 H27 120.7 . . ? C29 C28 C27 121.6(6) . . ? C29 C28 H28 119.2 . . ? C27 C28 H28 119.2 . . ? C28 C29 C30 119.8(6) . . ? C28 C29 H29 120.1 . . ? C30 C29 H29 120.1 . . ? C25 C30 C29 120.7(5) . . ? C25 C30 H30 119.6 . . ? C29 C30 H30 119.6 . . ? C36 C31 C32 118.8(5) . . ? C36 C31 P2 118.8(4) . . ? C32 C31 P2 122.3(4) . . ? C33 C32 C31 120.6(6) . . ? C33 C32 H32 119.7 . . ? C31 C32 H32 119.7 . . ? C34 C33 C32 120.2(6) . . ? C34 C33 H33 119.9 . . ? C32 C33 H33 119.9 . . ? C33 C34 C35 120.0(6) . . ? C33 C34 H34 120.0 . . ? C35 C34 H34 120.0 . . ? C34 C35 C36 120.5(6) . . ? C34 C35 H35 119.7 . . ? C36 C35 H35 119.7 . . ? C31 C36 C35 119.8(6) . . ? C31 C36 H36 120.1 . . ? C35 C36 H36 120.1 . . ? C42 C37 C38 118.6(5) . . ? C42 C37 P3 121.9(4) . . ? C38 C37 P3 119.2(4) . . ? C37 C38 C39 120.1(5) . . ? C37 C38 H38 120.0 . . ? C39 C38 H38 120.0 . . ? C40 C39 C38 120.1(7) . . ? C40 C39 H39 119.9 . . ? C38 C39 H39 119.9 . . ? C39 C40 C41 119.8(6) . . ? C39 C40 H40 120.1 . . ? C41 C40 H40 120.1 . . ? C42 C41 C40 120.5(6) . . ? C42 C41 H41 119.8 . . ? C40 C41 H41 119.8 . . ? C41 C42 C37 120.9(6) . . ? C41 C42 H42 119.5 . . ? C37 C42 H42 119.5 . . ? C48 C43 C44 119.6(5) . . ? C48 C43 P3 120.4(5) . . ? C44 C43 P3 120.0(5) . . ? C45 C44 C43 119.1(7) . . ? C45 C44 H44 120.5 . . ? C43 C44 H44 120.5 . . ? C46 C45 C44 120.3(7) . . ? C46 C45 H45 119.9 . . ? C44 C45 H45 119.9 . . ? C47 C46 C45 120.4(7) . . ? C47 C46 H46 119.8 . . ? C45 C46 H46 119.8 . . ? C46 C47 C48 120.2(7) . . ? C46 C47 H47 119.9 . . ? C48 C47 H47 119.9 . . ? C47 C48 C43 120.4(7) . . ? C47 C48 H48 119.8 . . ? C43 C48 H48 119.8 . . ? C54 C49 C50 118.1(5) . . ? C54 C49 P3 119.1(4) . . ? C50 C49 P3 122.6(4) . . ? C51 C50 C49 120.9(6) . . ? C51 C50 H50 119.5 . . ? C49 C50 H50 119.5 . . ? C52 C51 C50 120.6(7) . . ? C52 C51 H51 119.7 . . ? C50 C51 H51 119.7 . . ? C51 C52 C53 119.6(7) . . ? C51 C52 H52 120.2 . . ? C53 C52 H52 120.2 . . ? C52 C53 C54 120.8(7) . . ? C52 C53 H53 119.6 . . ? C54 C53 H53 119.6 . . ? C53 C54 C49 120.0(6) . . ? C53 C54 H54 120.0 . . ? C49 C54 H54 120.0 . . ? O4 C55 C60 122.9(5) . . ? O4 C55 C56 122.8(5) . . ? C60 C55 C56 114.3(5) . . ? C57 C56 C55 122.3(5) . . ? C57 C56 Cl1 119.9(4) . . ? C55 C56 Cl1 117.8(4) . . ? C56 C57 C58 120.3(5) . . ? C56 C57 H57 119.9 . . ? C58 C57 H57 119.9 . . ? C59 C58 C57 120.5(5) . . ? C59 C58 N1 120.5(6) . . ? C57 C58 N1 119.1(5) . . ? C60 C59 C58 118.7(5) . . ? C60 C59 H59 120.7 . . ? C58 C59 H59 120.7 . . ? C59 C60 C55 123.9(5) . . ? C59 C60 Cl2 118.8(4) . . ? C55 C60 Cl2 117.3(4) . . ? O7 C61 C66 122.8(4) . . ? O7 C61 C62 123.1(4) . . ? C66 C61 C62 114.1(4) . . ? C63 C62 C61 123.2(4) . . ? C63 C62 Cl3 118.3(3) . . ? C61 C62 Cl3 118.5(4) . . ? C62 C63 C64 119.2(4) . . ? C62 C63 H63 120.4 . . ? C64 C63 H63 120.4 . . ? C63 C64 C65 121.1(4) . . ? C63 C64 N2 118.9(4) . . ? C65 C64 N2 120.0(4) . . ? C66 C65 C64 118.5(4) . . ? C66 C65 H65 120.8 . . ? C64 C65 H65 120.8 . . ? C65 C66 C61 123.8(4) . . ? C65 C66 Cl4 118.5(4) . . ? C61 C66 Cl4 117.5(4) . . ? O10 C67 C68 123.8(5) . . ? O10 C67 C72 122.2(5) . . ? C68 C67 C72 114.1(4) . . ? C69 C68 C67 123.3(5) . . ? C69 C68 Cl5 119.9(5) . . ? C67 C68 Cl5 116.8(4) . . ? C70 C69 C68 119.3(5) . . ? C70 C69 H69 120.4 . . ? C68 C69 H69 120.4 . . ? C69 C70 C71 121.4(5) . . ? C69 C70 N3 119.6(5) . . ? C71 C70 N3 118.9(6) . . ? C72 C71 C70 119.0(6) . . ? C72 C71 H71 120.5 . . ? C70 C71 H71 120.5 . . ? C71 C72 C67 123.0(5) . . ? C71 C72 Cl6 118.3(5) . . ? C67 C72 Cl6 118.7(4) . . ? 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 Dy1 O4 2.195(4) . ? Dy1 O10 2.197(3) . ? Dy1 O7 2.230(3) . ? Dy1 O2 2.281(3) . ? Dy1 O3 2.284(3) . ? Dy1 O1 2.303(3) . ? Cl1 C56 1.728(5) . ? Cl2 C60 1.738(5) . ? Cl3 C62 1.718(4) . ? Cl4 C66 1.735(5) . ? Cl5 C68 1.731(6) . ? Cl6 C72 1.715(5) . ? N1 O6 1.204(6) . ? N1 O5 1.216(6) . ? N1 C58 1.432(7) . ? N2 O8 1.215(5) . ? N2 O9 1.233(5) . ? N2 C64 1.450(6) . ? N3 O12 1.213(6) . ? N3 O11 1.227(6) . ? N3 C70 1.453(7) . ? O1 P1 1.497(3) . ? O2 P2 1.497(3) . ? O3 P3 1.501(3) . ? O4 C55 1.285(6) . ? O7 C61 1.278(5) . ? O10 C67 1.288(5) . ? P1 C7 1.789(5) . ? P1 C1 1.796(5) . ? P1 C13 1.799(5) . ? P2 C19 1.784(5) . ? P2 C25 1.789(5) . ? P2 C31 1.794(5) . ? P3 C49 1.781(5) . ? P3 C43 1.788(5) . ? P3 C37 1.793(5) . ? C1 C6 1.384(7) . ? C1 C2 1.379(7) . ? C2 C3 1.359(8) . ? C2 H2 0.9300 . ? C3 C4 1.365(9) . ? C3 H3 0.9300 . ? C4 C5 1.348(9) . ? C4 H4 0.9300 . ? C5 C6 1.379(8) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 C8 1.368(7) . ? C7 C12 1.377(8) . ? C8 C9 1.365(8) . ? C8 H8 0.9300 . ? C9 C10 1.357(10) . ? C9 H9 0.9300 . ? C10 C11 1.352(10) . ? C10 H10 0.9300 . ? C11 C12 1.371(8) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 C14 1.388(7) . ? C13 C18 1.381(7) . ? C14 C15 1.368(8) . ? C14 H14 0.9300 . ? C15 C16 1.363(8) . ? C15 H15 0.9300 . ? C16 C17 1.380(8) . ? C16 H16 0.9300 . ? C17 C18 1.376(8) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C20 1.382(7) . ? C19 C24 1.384(7) . ? C20 C21 1.380(8) . ? C20 H20 0.9300 . ? C21 C22 1.357(9) . ? C21 H21 0.9300 . ? C22 C23 1.378(9) . ? C22 H22 0.9300 . ? C23 C24 1.371(8) . ? C23 H23 0.9300 . ? C24 H24 0.9300 . ? C25 C30 1.389(7) . ? C25 C26 1.403(7) . ? C26 C27 1.361(8) . ? C26 H26 0.9300 . ? C27 C28 1.369(8) . ? C27 H27 0.9300 . ? C28 C29 1.359(8) . ? C28 H28 0.9300 . ? C29 C30 1.380(7) . ? C29 H29 0.9300 . ? C30 H30 0.9300 . ? C31 C36 1.376(7) . ? C31 C32 1.385(7) . ? C32 C33 1.380(7) . ? C32 H32 0.9300 . ? C33 C34 1.356(9) . ? C33 H33 0.9300 . ? C34 C35 1.367(9) . ? C34 H34 0.9300 . ? C35 C36 1.390(7) . ? C35 H35 0.9300 . ? C36 H36 0.9300 . ? C37 C42 1.371(7) . ? C37 C38 1.375(7) . ? C38 C39 1.383(8) . ? C38 H38 0.9300 . ? C39 C40 1.363(9) . ? C39 H39 0.9300 . ? C40 C41 1.355(9) . ? C40 H40 0.9300 . ? C41 C42 1.365(8) . ? C41 H41 0.9300 . ? C42 H42 0.9300 . ? C43 C48 1.386(8) . ? C43 C44 1.379(8) . ? C44 C45 1.394(8) . ? C44 H44 0.9300 . ? C45 C46 1.371(10) . ? C45 H45 0.9300 . ? C46 C47 1.357(10) . ? C46 H46 0.9300 . ? C47 C48 1.372(8) . ? C47 H47 0.9300 . ? C48 H48 0.9300 . ? C49 C54 1.391(7) . ? C49 C50 1.389(7) . ? C50 C51 1.363(8) . ? C50 H50 0.9300 . ? C51 C52 1.360(10) . ? C51 H51 0.9300 . ? C52 C53 1.371(10) . ? C52 H52 0.9300 . ? C53 C54 1.373(10) . ? C53 H53 0.9300 . ? C54 H54 0.9300 . ? C55 C60 1.410(7) . ? C55 C56 1.426(7) . ? C56 C57 1.354(7) . ? C57 C58 1.378(7) . ? C57 H57 0.9300 . ? C58 C59 1.382(7) . ? C59 C60 1.362(7) . ? C59 H59 0.9300 . ? C61 C66 1.413(6) . ? C61 C62 1.424(6) . ? C62 C63 1.359(6) . ? C63 C64 1.374(6) . ? C63 H63 0.9300 . ? C64 C65 1.392(6) . ? C65 C66 1.359(6) . ? C65 H65 0.9300 . ? C67 C68 1.400(7) . ? C67 C72 1.423(7) . ? C68 C69 1.374(7) . ? C69 C70 1.359(8) . ? C69 H69 0.9300 . ? C70 C71 1.366(7) . ? C71 C72 1.370(7) . ? C71 H71 0.9300 . ? 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 Dy1 O2 P2 C19 -33.1(7) . . . . ? Dy1 O2 P2 C25 86.9(6) . . . . ? Dy1 O2 P2 C31 -153.6(6) . . . . ? Dy1 O3 P3 C49 -97.3(5) . . . . ? Dy1 O3 P3 C43 26.9(6) . . . . ? Dy1 O3 P3 C37 146.1(4) . . . . ? O1 P1 C1 C6 174.6(5) . . . . ? C7 P1 C1 C6 52.3(6) . . . . ? C13 P1 C1 C6 -64.3(6) . . . . ? O1 P1 C1 C2 -1.0(6) . . . . ? C7 P1 C1 C2 -123.4(5) . . . . ? C13 P1 C1 C2 120.0(5) . . . . ? C6 C1 C2 C3 2.5(10) . . . . ? P1 C1 C2 C3 178.3(6) . . . . ? C1 C2 C3 C4 -0.3(12) . . . . ? C2 C3 C4 C5 -1.3(12) . . . . ? C3 C4 C5 C6 0.6(12) . . . . ? C2 C1 C6 C5 -3.1(10) . . . . ? P1 C1 C6 C5 -178.8(5) . . . . ? C4 C5 C6 C1 1.6(12) . . . . ? O1 P1 C7 C8 109.2(5) . . . . ? C1 P1 C7 C8 -129.5(5) . . . . ? C13 P1 C7 C8 -13.2(5) . . . . ? O1 P1 C7 C12 -69.5(5) . . . . ? C1 P1 C7 C12 51.8(5) . . . . ? C13 P1 C7 C12 168.1(4) . . . . ? C12 C7 C8 C9 0.2(8) . . . . ? P1 C7 C8 C9 -178.5(4) . . . . ? C7 C8 C9 C10 -0.6(10) . . . . ? C8 C9 C10 C11 0.4(11) . . . . ? C9 C10 C11 C12 0.1(12) . . . . ? C10 C11 C12 C7 -0.5(11) . . . . ? C8 C7 C12 C11 0.3(9) . . . . ? P1 C7 C12 C11 179.1(6) . . . . ? O1 P1 C13 C14 174.0(4) . . . . ? C7 P1 C13 C14 -61.7(5) . . . . ? C1 P1 C13 C14 51.9(5) . . . . ? O1 P1 C13 C18 -5.7(5) . . . . ? C7 P1 C13 C18 118.6(4) . . . . ? C1 P1 C13 C18 -127.8(4) . . . . ? C18 C13 C14 C15 0.9(8) . . . . ? P1 C13 C14 C15 -178.8(5) . . . . ? C13 C14 C15 C16 -0.7(9) . . . . ? C14 C15 C16 C17 0.0(10) . . . . ? C15 C16 C17 C18 0.4(9) . . . . ? C16 C17 C18 C13 -0.1(9) . . . . ? C14 C13 C18 C17 -0.5(8) . . . . ? P1 C13 C18 C17 179.2(4) . . . . ? O2 P2 C19 C20 -49.5(5) . . . . ? C25 P2 C19 C20 -172.5(4) . . . . ? C31 P2 C19 C20 72.2(5) . . . . ? O2 P2 C19 C24 127.9(5) . . . . ? C25 P2 C19 C24 4.9(5) . . . . ? C31 P2 C19 C24 -110.4(5) . . . . ? C24 C19 C20 C21 0.7(8) . . . . ? P2 C19 C20 C21 178.2(4) . . . . ? C19 C20 C21 C22 -0.8(9) . . . . ? C20 C21 C22 C23 -0.3(10) . . . . ? C21 C22 C23 C24 1.5(11) . . . . ? C22 C23 C24 C19 -1.6(11) . . . . ? C20 C19 C24 C23 0.6(9) . . . . ? P2 C19 C24 C23 -176.9(5) . . . . ? O2 P2 C25 C30 -30.3(5) . . . . ? C19 P2 C25 C30 92.0(4) . . . . ? C31 P2 C25 C30 -151.8(4) . . . . ? O2 P2 C25 C26 153.1(4) . . . . ? C19 P2 C25 C26 -84.7(5) . . . . ? C31 P2 C25 C26 31.5(5) . . . . ? C30 C25 C26 C27 -0.6(8) . . . . ? P2 C25 C26 C27 176.1(5) . . . . ? C25 C26 C27 C28 1.0(10) . . . . ? C26 C27 C28 C29 -0.7(10) . . . . ? C27 C28 C29 C30 0.1(10) . . . . ? C26 C25 C30 C29 0.1(8) . . . . ? P2 C25 C30 C29 -176.8(4) . . . . ? C28 C29 C30 C25 0.2(9) . . . . ? O2 P2 C31 C36 -19.5(5) . . . . ? C19 P2 C31 C36 -141.5(4) . . . . ? C25 P2 C31 C36 103.1(5) . . . . ? O2 P2 C31 C32 162.8(4) . . . . ? C19 P2 C31 C32 40.8(5) . . . . ? C25 P2 C31 C32 -74.6(5) . . . . ? C36 C31 C32 C33 -2.7(9) . . . . ? P2 C31 C32 C33 175.0(4) . . . . ? C31 C32 C33 C34 2.5(10) . . . . ? C32 C33 C34 C35 -2.1(11) . . . . ? C33 C34 C35 C36 1.9(11) . . . . ? C32 C31 C36 C35 2.5(9) . . . . ? P2 C31 C36 C35 -175.3(5) . . . . ? C34 C35 C36 C31 -2.1(10) . . . . ? O3 P3 C37 C42 -170.3(4) . . . . ? C49 P3 C37 C42 68.7(5) . . . . ? C43 P3 C37 C42 -46.6(5) . . . . ? O3 P3 C37 C38 15.6(5) . . . . ? C49 P3 C37 C38 -105.3(5) . . . . ? C43 P3 C37 C38 139.4(4) . . . . ? C42 C37 C38 C39 1.7(8) . . . . ? P3 C37 C38 C39 176.0(5) . . . . ? C37 C38 C39 C40 -0.6(10) . . . . ? C38 C39 C40 C41 -0.4(11) . . . . ? C39 C40 C41 C42 0.2(11) . . . . ? C40 C41 C42 C37 1.0(10) . . . . ? C38 C37 C42 C41 -2.0(9) . . . . ? P3 C37 C42 C41 -176.0(5) . . . . ? O3 P3 C43 C48 -98.2(5) . . . . ? C49 P3 C43 C48 27.6(5) . . . . ? C37 P3 C43 C48 140.1(4) . . . . ? O3 P3 C43 C44 80.0(5) . . . . ? C49 P3 C43 C44 -154.2(4) . . . . ? C37 P3 C43 C44 -41.7(5) . . . . ? C48 C43 C44 C45 -0.9(8) . . . . ? P3 C43 C44 C45 -179.1(4) . . . . ? C43 C44 C45 C46 -0.4(9) . . . . ? C44 C45 C46 C47 1.4(11) . . . . ? C45 C46 C47 C48 -1.1(11) . . . . ? C46 C47 C48 C43 -0.2(10) . . . . ? C44 C43 C48 C47 1.2(9) . . . . ? P3 C43 C48 C47 179.4(5) . . . . ? O3 P3 C49 C54 -15.4(6) . . . . ? C43 P3 C49 C54 -142.2(5) . . . . ? C37 P3 C49 C54 104.6(5) . . . . ? O3 P3 C49 C50 169.7(4) . . . . ? C43 P3 C49 C50 42.9(5) . . . . ? C37 P3 C49 C50 -70.3(5) . . . . ? C54 C49 C50 C51 0.5(9) . . . . ? P3 C49 C50 C51 175.5(5) . . . . ? C49 C50 C51 C52 1.0(11) . . . . ? C50 C51 C52 C53 -1.9(14) . . . . ? C51 C52 C53 C54 1.4(15) . . . . ? C52 C53 C54 C49 0.1(14) . . . . ? C50 C49 C54 C53 -1.1(10) . . . . ? P3 C49 C54 C53 -176.2(6) . . . . ? Dy1 O4 C55 C60 108.2(16) . . . . ? Dy1 O4 C55 C56 -70.0(18) . . . . ? O4 C55 C56 C57 176.0(5) . . . . ? C60 C55 C56 C57 -2.4(7) . . . . ? O4 C55 C56 Cl1 -3.2(7) . . . . ? C60 C55 C56 Cl1 178.4(4) . . . . ? C55 C56 C57 C58 0.0(8) . . . . ? Cl1 C56 C57 C58 179.2(4) . . . . ? C56 C57 C58 C59 2.3(8) . . . . ? C56 C57 C58 N1 -177.8(5) . . . . ? O6 N1 C58 C59 -179.5(5) . . . . ? O5 N1 C58 C59 -1.1(8) . . . . ? O6 N1 C58 C57 0.6(8) . . . . ? O5 N1 C58 C57 179.0(5) . . . . ? C57 C58 C59 C60 -2.0(7) . . . . ? N1 C58 C59 C60 178.1(5) . . . . ? C58 C59 C60 C55 -0.6(7) . . . . ? C58 C59 C60 Cl2 179.9(4) . . . . ? O4 C55 C60 C59 -175.7(5) . . . . ? C56 C55 C60 C59 2.7(7) . . . . ? O4 C55 C60 Cl2 3.8(6) . . . . ? C56 C55 C60 Cl2 -177.8(3) . . . . ? Dy1 O7 C61 C66 156.1(7) . . . . ? Dy1 O7 C61 C62 -23.6(12) . . . . ? O7 C61 C62 C63 -179.5(5) . . . . ? C66 C61 C62 C63 0.8(7) . . . . ? O7 C61 C62 Cl3 1.9(7) . . . . ? C66 C61 C62 Cl3 -177.8(4) . . . . ? C61 C62 C63 C64 0.1(8) . . . . ? Cl3 C62 C63 C64 178.7(4) . . . . ? C62 C63 C64 C65 -1.3(8) . . . . ? C62 C63 C64 N2 178.8(4) . . . . ? O8 N2 C64 C63 -3.1(7) . . . . ? O9 N2 C64 C63 178.1(5) . . . . ? O8 N2 C64 C65 177.0(5) . . . . ? O9 N2 C64 C65 -1.8(7) . . . . ? C63 C64 C65 C66 1.4(8) . . . . ? N2 C64 C65 C66 -178.7(4) . . . . ? C64 C65 C66 C61 -0.4(8) . . . . ? C64 C65 C66 Cl4 -176.2(4) . . . . ? O7 C61 C66 C65 179.6(5) . . . . ? C62 C61 C66 C65 -0.7(7) . . . . ? O7 C61 C66 Cl4 -4.5(7) . . . . ? C62 C61 C66 Cl4 175.2(4) . . . . ? O10 C67 C68 C69 -179.1(5) . . . . ? C72 C67 C68 C69 1.0(7) . . . . ? O10 C67 C68 Cl5 0.1(7) . . . . ? C72 C67 C68 Cl5 -179.7(4) . . . . ? C67 C68 C69 C70 0.1(8) . . . . ? Cl5 C68 C69 C70 -179.2(4) . . . . ? C68 C69 C70 C71 -1.0(8) . . . . ? C68 C69 C70 N3 178.1(5) . . . . ? O12 N3 C70 C69 176.9(6) . . . . ? O11 N3 C70 C69 -2.5(8) . . . . ? O12 N3 C70 C71 -3.9(8) . . . . ? O11 N3 C70 C71 176.6(5) . . . . ? C69 C70 C71 C72 0.7(8) . . . . ? N3 C70 C71 C72 -178.4(5) . . . . ? C70 C71 C72 C67 0.5(8) . . . . ? C70 C71 C72 Cl6 -179.2(4) . . . . ? O10 C67 C72 C71 178.8(5) . . . . ? C68 C67 C72 C71 -1.3(7) . . . . ? O10 C67 C72 Cl6 -1.4(7) . . . . ? C68 C67 C72 Cl6 178.4(4) . . . . ?