#------------------------------------------------------------------------------ #$Date: 2018-03-30 03:44:33 +0300 (Fri, 30 Mar 2018) $ #$Revision: 207189 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/05/72/7057230.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_7057230 loop_ _publ_author_name 'Yao, Xu' 'Yan, Pengfei' 'An, Guanghui' 'Shi, Chao' 'Li, Yuxin' 'Li, Guangming' _publ_section_title ; Single-ion magnets with D4d symmetry based on electron-donating \b-diketonate Dy(III) complexes ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/C8NJ00636A _journal_year 2018 _chemical_formula_moiety 'C51 H68 Dy N4 O6' _chemical_formula_sum 'C51 H68 Dy N4 O6' _chemical_formula_weight 995.59 _chemical_name_systematic ; ? ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_date 2018-03-14 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _audit_update_record ; 2018-03-28 deposited with the CCDC. 2018-03-29 downloaded from the CCDC. ; _cell_angle_alpha 96.749(5) _cell_angle_beta 102.977(5) _cell_angle_gamma 110.251(5) _cell_formula_units_Z 2 _cell_length_a 10.928(5) _cell_length_b 12.363(5) _cell_length_c 21.554(5) _cell_measurement_reflns_used 4828 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 29.4769 _cell_measurement_theta_min 3.0630 _cell_volume 2600.8(17) _computing_data_collection 'Bruker FRAMBO' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'Bruker SHELXTL' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type MoK\a _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0531 _diffrn_reflns_av_unetI/netI 0.1026 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 21896 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.240 _diffrn_reflns_theta_max 27.500 _diffrn_reflns_theta_min 3.069 _exptl_absorpt_coefficient_mu 1.484 _exptl_absorpt_correction_T_max 0.837 _exptl_absorpt_correction_T_min 0.837 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) (compiled Jan 23 2012,18:06:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.271 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1032 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.860 _refine_diff_density_min -0.730 _refine_diff_density_rms 0.091 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 643 _refine_ls_number_reflns 11926 _refine_ls_number_restraints 424 _refine_ls_restrained_S_all 1.025 _refine_ls_R_factor_all 0.1175 _refine_ls_R_factor_gt 0.0619 _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^)+(0.0313P)^2^+0.9416P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0976 _refine_ls_wR_factor_ref 0.1183 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7057 _reflns_number_total 11926 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8nj00636a2.cif _cod_data_source_block 4 _cod_database_code 7057230 _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_max 0.866 _shelx_estimated_absorpt_t_min 0.842 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C21-C43A \\sim C43-C21 \\sim C42A-C21 \\sim C41-C21 \\sim C41A-C21 \\sim C42-C21 with sigma of 0.02 C30-C54A \\sim C54-C30 \\sim C56A-C30 \\sim C55-C30 \\sim C55A-C30 \\sim C56-C30 with sigma of 0.02 3. Rigid bond restraints C16, H16, C17, C18, C22, C23 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C43A, C43, C42A, C41, C41A, C42, C21 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C54A, C54, C56A, C55, C55A, C56, C30 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 4. Uiso/Uaniso restraints and constraints C16 \\sim H16 \\sim C17 \\sim C18 \\sim C22 \\sim C23: within 3.8A with sigma of 0.04 and sigma for terminal atoms of 0.08 C43A \\sim C43 \\sim C42A \\sim C41 \\sim C41A \\sim C42 \\sim C21: within 3.8A with sigma of 0.04 and sigma for terminal atoms of 0.08 C54A \\sim C54 \\sim C56A \\sim C55 \\sim C55A \\sim C56 \\sim C30: within 3.8A with sigma of 0.04 and sigma for terminal atoms of 0.08 5. Rigid body (RIGU) restrains C43A, C43, C42A, C41, C41A, C42, C21 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C54A, C54, C56A, C55, C55A, C56, C30 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Fixed Sof: C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5) C41A(0.5) H41D(0.5) H41E(0.5) H41F(0.5) C42A(0.5) H42D(0.5) H42E(0.5) H42F(0.5) C43A(0.5) H43D(0.5) H43E(0.5) H43F(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5) C54A(0.5) H54D(0.5) H54E(0.5) H54F(0.5) C55A(0.5) H55D(0.5) H55E(0.5) H55F(0.5) C56A(0.5) H56D(0.5) H56E(0.5) H56F(0.5) 7.a Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C28(H28), C33(H33), N4(H4) 7.b Idealised Me refined as rotating group: C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C41A(H41D,H41E, H41F), C42A(H42D,H42E,H42F), C43A(H43D,H43E,H43F), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C51(H51A,H51B,H51C), C52(H52A,H52B, H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A, H56B,H56C), C54A(H54D,H54E,H54F), C55A(H55D,H55E,H55F), C56A(H56D,H56E,H56F), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B, H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C) ; _shelx_res_file ; TITL 123 in P1 P-1 4.res created by SHELXL-2016/6 at 21:33:20 on 14-Mar-2018 CELL 0.71069 10.928 12.363 21.554 96.749 102.977 110.251 ZERR 2 0.005 0.005 0.005 0.005 0.005 0.005 LATT 1 SFAC C H Dy N O UNIT 102 136 2 8 12 SADI C21 C43A C43 C21 C42A C21 C41 C21 C41A C21 C42 C21 SADI C30 C54A C54 C30 C56A C30 C55 C30 C55A C30 C56 C30 DELU C16 H16 C17 C18 C22 C23 DELU C43A C43 C42A C41 C41A C42 C21 DELU C54A C54 C56A C55 C55A C56 C30 SIMU 0.04 0.08 3.8 C16 H16 C17 C18 C22 C23 SIMU 0.04 0.08 3.8 C43A C43 C42A C41 C41A C42 C21 SIMU 0.04 0.08 3.8 C54A C54 C56A C55 C55A C56 C30 RIGU C43A C43 C42A C41 C41A C42 C21 RIGU C54A C54 C56A C55 C55A C56 C30 L.S. 5 PLAN 50 SIZE 0.12 0.1 0.1 BOND $H fmap 2 acta MERG 2 OMIT -3 55 OMIT -4 4 6 OMIT -1 4 14 OMIT 1 -12 4 OMIT 0 0 10 OMIT -8 7 9 OMIT 6 7 3 OMIT -3 -8 20 OMIT 7 -2 19 OMIT -5 5 8 OMIT 4 5 15 REM REM REM WGHT 0.031300 0.941600 FVAR 0.28508 C1 1 0.504772 0.172576 0.162595 11.00000 0.09031 0.06847 = 0.07624 0.01133 0.01841 0.04161 AFIX 43 H1 2 0.596283 0.219626 0.181865 11.00000 -1.20000 AFIX 0 C2 1 0.471152 0.066267 0.119426 11.00000 0.13278 0.07730 = 0.09261 0.01611 0.03517 0.05488 AFIX 43 H2 2 0.538520 0.043089 0.110001 11.00000 -1.20000 AFIX 0 C3 1 0.337394 -0.002230 0.091629 11.00000 0.14780 0.05598 = 0.07613 0.01065 0.02047 0.04221 AFIX 43 H3 2 0.312051 -0.073343 0.062627 11.00000 -1.20000 AFIX 0 C4 1 0.238619 0.033817 0.106471 11.00000 0.10343 0.05052 = 0.05857 0.01577 0.01014 0.01870 C5 1 0.279958 0.142350 0.149728 11.00000 0.07647 0.04626 = 0.05607 0.01736 0.01114 0.01401 C6 1 0.183631 0.188568 0.163372 11.00000 0.06272 0.05902 = 0.05904 0.01893 0.00702 0.01532 C7 1 0.043499 0.123075 0.135718 11.00000 0.06381 0.07211 = 0.07068 0.02554 0.00036 0.01026 C8 1 -0.043227 0.172751 0.149889 11.00000 0.05360 0.10624 = 0.11669 0.02266 0.00032 0.00934 AFIX 43 H8 2 -0.136599 0.131405 0.132542 11.00000 -1.20000 AFIX 0 C9 1 0.004871 0.282344 0.189185 11.00000 0.06979 0.11372 = 0.14018 0.02719 0.01895 0.03768 AFIX 43 H9 2 -0.053951 0.316813 0.198680 11.00000 -1.20000 AFIX 0 C10 1 0.144847 0.340216 0.214374 11.00000 0.06914 0.07577 = 0.11155 0.01282 0.02141 0.03139 AFIX 43 H10 2 0.178252 0.414902 0.241102 11.00000 -1.20000 AFIX 0 C11 1 -0.000956 0.006913 0.093114 11.00000 0.08711 0.07329 = 0.06108 0.03061 -0.01550 -0.01033 C12 1 0.094952 -0.035874 0.078869 11.00000 0.11938 0.05250 = 0.05406 0.01894 -0.00235 0.00106 C13 1 -0.173338 -0.159209 0.027285 11.00000 0.15452 0.08331 = 0.06790 0.03938 -0.03527 -0.04810 C14 1 -0.078162 -0.200944 0.013932 11.00000 0.19405 0.06885 = 0.05196 0.01829 -0.00321 -0.02543 C15 1 -0.125620 -0.312204 -0.030368 11.00000 0.26054 0.07824 = 0.06360 0.00771 -0.00014 -0.04440 AFIX 43 H15 2 -0.064778 -0.342833 -0.041317 11.00000 -1.20000 AFIX 0 C16 1 -0.262260 -0.371888 -0.056007 11.00000 0.26232 0.09797 = 0.09291 0.01398 -0.02496 -0.07125 AFIX 43 H16 2 -0.293411 -0.444731 -0.084336 11.00000 0.22738 0.13772 = 0.10142 0.02669 -0.05182 -0.06812 AFIX 0 C17 1 -0.357660 -0.329747 -0.042094 11.00000 0.20819 0.12991 = 0.08423 0.04424 -0.05578 -0.07313 AFIX 43 H17 2 -0.449784 -0.374030 -0.061713 11.00000 -1.20000 AFIX 0 C18 1 -0.318131 -0.223732 0.000169 11.00000 0.17196 0.11903 = 0.08409 0.05045 -0.04839 -0.06163 AFIX 43 H18 2 -0.380900 -0.195206 0.010693 11.00000 -1.20000 AFIX 0 C21 1 0.340345 0.588922 0.419351 11.00000 0.07492 0.08630 = 0.09803 -0.01640 0.03767 0.02225 C22 1 0.442254 0.568501 0.385724 11.00000 0.05674 0.05851 = 0.07346 0.01028 0.02714 0.01866 C23 1 0.578701 0.649219 0.406750 11.00000 0.05662 0.06177 = 0.08716 -0.00621 0.02728 0.01481 AFIX 43 H23 2 0.601788 0.714480 0.439781 11.00000 -1.20000 AFIX 0 C24 1 0.679860 0.638194 0.381863 11.00000 0.04772 0.04484 = 0.06027 0.00821 0.01254 0.00994 C25 1 0.827143 0.730511 0.406638 11.00000 0.05330 0.05866 = 0.07515 0.00032 0.01715 0.00544 C26 1 0.808458 0.554522 0.165231 11.00000 0.08339 0.10656 = 0.09449 0.04540 0.04037 0.04108 C27 1 0.677024 0.537708 0.183488 11.00000 0.06849 0.07109 = 0.06065 0.02423 0.02153 0.02649 C28 1 0.617017 0.620010 0.177733 11.00000 0.08375 0.06274 = 0.09718 0.03836 0.03041 0.03059 AFIX 43 H28 2 0.660884 0.686268 0.162752 11.00000 -1.20000 AFIX 0 C29 1 0.498777 0.611643 0.192276 11.00000 0.08213 0.05600 = 0.06249 0.01697 0.01191 0.03375 C30 1 0.440421 0.708565 0.182441 11.00000 0.11709 0.07210 = 0.15477 0.05301 0.04266 0.05218 C31 1 0.263535 0.057306 0.342311 11.00000 0.06623 0.05446 = 0.09190 0.02309 0.02917 0.01061 C32 1 0.387080 0.149811 0.330372 11.00000 0.06347 0.04702 = 0.06753 0.01410 0.02055 0.01479 C33 1 0.511565 0.137824 0.343642 11.00000 0.06195 0.05236 = 0.09773 0.03363 0.02553 0.02110 AFIX 43 H33 2 0.516836 0.072036 0.359187 11.00000 -1.20000 AFIX 0 C34 1 0.628519 0.218213 0.335075 11.00000 0.05727 0.05449 = 0.05829 0.00813 0.01322 0.02586 C35 1 0.763624 0.202762 0.355534 11.00000 0.06115 0.07928 = 0.10844 0.03400 0.02276 0.03705 PART 1 C41 1 0.394670 0.697692 0.471781 10.50000 0.11800 0.17685 = 0.19980 -0.11188 0.08438 0.00543 AFIX 137 H41A 2 0.450722 0.686965 0.509832 10.50000 -1.50000 H41B 2 0.320341 0.712529 0.482342 10.50000 -1.50000 H41C 2 0.447898 0.763559 0.456901 10.50000 -1.50000 AFIX 0 C42 1 0.226981 0.595330 0.366652 10.50000 0.11461 0.21685 = 0.14662 0.02666 0.05901 0.11230 AFIX 137 H42A 2 0.263965 0.658083 0.345511 10.50000 -1.50000 H42B 2 0.161447 0.610111 0.385773 10.50000 -1.50000 H42C 2 0.183589 0.521863 0.335227 10.50000 -1.50000 AFIX 0 C43 1 0.278194 0.477975 0.443304 10.50000 0.10539 0.16489 = 0.15934 0.05095 0.09631 0.04348 AFIX 137 H43A 2 0.242366 0.410762 0.407741 10.50000 -1.50000 H43B 2 0.206118 0.483090 0.460489 10.50000 -1.50000 H43C 2 0.346655 0.469663 0.476882 10.50000 -1.50000 AFIX 0 PART 0 PART 2 C41A 1 0.339049 0.710220 0.416023 10.50000 0.13849 0.13614 = 0.18211 0.03842 0.08034 0.08895 AFIX 137 H41D 2 0.430078 0.768494 0.433259 10.50000 -1.50000 H41E 2 0.282730 0.726218 0.441206 10.50000 -1.50000 H41F 2 0.303517 0.712834 0.371494 10.50000 -1.50000 AFIX 0 C42A 1 0.390670 0.595351 0.492275 10.50000 0.11864 0.18157 = 0.11447 0.03421 0.08325 0.08884 AFIX 137 H42D 2 0.394610 0.521110 0.499046 10.50000 -1.50000 H42E 2 0.329284 0.612375 0.513700 10.50000 -1.50000 H42F 2 0.479756 0.656610 0.509927 10.50000 -1.50000 AFIX 0 C43A 1 0.199990 0.500444 0.390772 10.50000 0.07199 0.17831 = 0.19996 -0.05986 0.07389 -0.00430 AFIX 137 H43D 2 0.169230 0.501777 0.345606 10.50000 -1.50000 H43E 2 0.141159 0.518669 0.413566 10.50000 -1.50000 H43F 2 0.198415 0.423414 0.394580 10.50000 -1.50000 AFIX 0 PART 0 C44 1 0.852352 0.796690 0.353410 11.00000 0.09953 0.12441 = 0.13292 0.04950 0.02043 -0.03028 AFIX 137 H44A 2 0.835479 0.741938 0.314008 11.00000 -1.50000 H44B 2 0.945098 0.852037 0.366142 11.00000 -1.50000 H44C 2 0.792548 0.838281 0.346149 11.00000 -1.50000 AFIX 0 C45 1 0.852653 0.818706 0.468024 11.00000 0.08859 0.11717 = 0.15378 -0.05973 0.02956 -0.01034 AFIX 137 H45A 2 0.798380 0.864687 0.458773 11.00000 -1.50000 H45B 2 0.947173 0.869952 0.482902 11.00000 -1.50000 H45C 2 0.828548 0.777282 0.501236 11.00000 -1.50000 AFIX 0 C46 1 0.922680 0.668150 0.420682 11.00000 0.05253 0.10370 = 0.17990 -0.00526 -0.00483 0.01613 AFIX 137 H46A 2 0.903620 0.624880 0.453888 11.00000 -1.50000 H46B 2 1.014734 0.725026 0.435429 11.00000 -1.50000 H46C 2 0.910883 0.614600 0.381726 11.00000 -1.50000 AFIX 0 C51 1 0.911525 0.544922 0.223371 11.00000 0.09665 0.17167 = 0.14271 0.06771 0.04762 0.07382 AFIX 137 H51A 2 0.926580 0.603381 0.260811 11.00000 -1.50000 H51B 2 0.995857 0.557618 0.213153 11.00000 -1.50000 H51C 2 0.876728 0.467749 0.232585 11.00000 -1.50000 AFIX 0 C52 1 0.777837 0.457221 0.108257 11.00000 0.14505 0.20314 = 0.13681 -0.00823 0.08125 0.05927 AFIX 137 H52A 2 0.728148 0.382721 0.117132 11.00000 -1.50000 H52B 2 0.861511 0.457138 0.101247 11.00000 -1.50000 H52C 2 0.724284 0.469621 0.069982 11.00000 -1.50000 AFIX 0 C53 1 0.875222 0.674278 0.149375 11.00000 0.11807 0.15913 = 0.21642 0.12772 0.09181 0.05497 AFIX 137 H53A 2 0.820131 0.679043 0.109092 11.00000 -1.50000 H53B 2 0.963797 0.683467 0.145325 11.00000 -1.50000 H53C 2 0.883778 0.735732 0.183723 11.00000 -1.50000 AFIX 0 PART 3 C54 1 0.551639 0.825722 0.212261 10.50000 0.10009 0.08068 = 0.23578 -0.00220 0.00551 0.06783 AFIX 137 H54A 2 0.588399 0.829977 0.257744 10.50000 -1.50000 H54B 2 0.516491 0.886416 0.207372 10.50000 -1.50000 H54C 2 0.622013 0.836602 0.190967 10.50000 -1.50000 AFIX 0 C55 1 0.398987 0.708264 0.109626 10.50000 0.16738 0.13697 = 0.16167 0.06171 0.00882 0.09102 AFIX 137 H55A 2 0.478221 0.750067 0.096929 10.50000 -1.50000 H55B 2 0.335538 0.746181 0.101301 10.50000 -1.50000 H55C 2 0.357236 0.628356 0.085016 10.50000 -1.50000 AFIX 0 C56 1 0.310867 0.679989 0.203586 10.50000 0.14115 0.11301 = 0.25115 0.06683 0.08438 0.09296 AFIX 137 H56A 2 0.253727 0.598117 0.186503 10.50000 -1.50000 H56B 2 0.263362 0.727792 0.187278 10.50000 -1.50000 H56C 2 0.333828 0.696039 0.250309 10.50000 -1.50000 AFIX 0 PART 0 PART 4 C54A 1 0.484912 0.790520 0.249195 10.50000 0.19194 0.14189 = 0.20806 -0.01412 0.02586 0.12143 AFIX 137 H54D 2 0.435028 0.750681 0.276774 10.50000 -1.50000 H54E 2 0.467159 0.860293 0.244199 10.50000 -1.50000 H54F 2 0.580497 0.812071 0.268546 10.50000 -1.50000 AFIX 0 C55A 1 0.286202 0.655413 0.158621 10.50000 0.11937 0.14889 = 0.24222 0.06622 0.01843 0.08570 AFIX 137 H55D 2 0.257314 0.607732 0.115500 10.50000 -1.50000 H55E 2 0.252479 0.717511 0.157834 10.50000 -1.50000 H55F 2 0.251214 0.607358 0.187453 10.50000 -1.50000 AFIX 0 C56A 1 0.488286 0.769522 0.129140 10.50000 0.22919 0.16639 = 0.25020 0.14889 0.11121 0.13043 AFIX 137 H56D 2 0.579837 0.826522 0.147196 10.50000 -1.50000 H56E 2 0.429665 0.808498 0.112564 10.50000 -1.50000 H56F 2 0.485255 0.711622 0.094366 10.50000 -1.50000 AFIX 0 PART 0 C61 1 0.157077 0.102635 0.344019 11.00000 0.14591 0.16769 = 0.47280 0.19733 0.21700 0.09185 AFIX 137 H61A 2 0.193597 0.174272 0.376670 11.00000 -1.50000 H61B 2 0.083516 0.045133 0.354276 11.00000 -1.50000 H61C 2 0.124165 0.118285 0.302234 11.00000 -1.50000 AFIX 0 C62 1 0.209359 -0.046535 0.287135 11.00000 0.17461 0.13475 = 0.18510 -0.05871 0.10149 -0.08804 AFIX 137 H62A 2 0.164811 -0.027792 0.248621 11.00000 -1.50000 H62B 2 0.145344 -0.112307 0.297598 11.00000 -1.50000 H62C 2 0.282951 -0.066537 0.279569 11.00000 -1.50000 AFIX 0 C63 1 0.299665 0.016568 0.403713 11.00000 0.11213 0.21403 = 0.17432 0.13731 0.04381 0.00437 AFIX 137 H63A 2 0.359538 -0.023761 0.400204 11.00000 -1.50000 H63B 2 0.218418 -0.036205 0.410852 11.00000 -1.50000 H63C 2 0.344315 0.083428 0.439639 11.00000 -1.50000 AFIX 0 C64 1 0.763087 0.109311 0.394257 11.00000 0.09922 0.13377 = 0.21722 0.08800 0.01861 0.06265 AFIX 137 H64A 2 0.733413 0.124768 0.431819 11.00000 -1.50000 H64B 2 0.853285 0.110033 0.408013 11.00000 -1.50000 H64C 2 0.702220 0.033398 0.367690 11.00000 -1.50000 AFIX 0 C65 1 0.803511 0.175986 0.295458 11.00000 0.18494 0.40759 = 0.14330 0.08548 0.08643 0.23189 AFIX 137 H65A 2 0.741088 0.099576 0.270094 11.00000 -1.50000 H65B 2 0.893852 0.176566 0.307466 11.00000 -1.50000 H65C 2 0.801241 0.234596 0.270183 11.00000 -1.50000 AFIX 0 C66 1 0.870010 0.318562 0.397306 11.00000 0.07371 0.10627 = 0.27136 0.04377 -0.02177 0.02236 AFIX 137 H66A 2 0.890395 0.375601 0.370629 11.00000 -1.50000 H66B 2 0.951173 0.307098 0.417244 11.00000 -1.50000 H66C 2 0.836004 0.346503 0.430564 11.00000 -1.50000 AFIX 0 DY1 3 0.486244 0.393687 0.270393 11.00000 0.05336 0.04179 = 0.06504 0.01074 0.01456 0.01546 N1 4 0.413812 0.209069 0.177196 11.00000 0.07714 0.04853 = 0.06830 0.01474 0.01997 0.02826 N2 4 0.232821 0.296683 0.203011 11.00000 0.06561 0.05347 = 0.07271 0.00987 0.01098 0.02475 N3 4 0.055890 -0.140002 0.039197 11.00000 0.17335 0.05458 = 0.05395 0.00912 0.00239 -0.01184 N4 4 -0.133538 -0.053791 0.067744 11.00000 0.09783 0.09813 = 0.09564 0.04611 -0.01566 -0.01151 AFIX 43 H4 2 -0.191859 -0.027019 0.076726 11.00000 -1.20000 AFIX 0 O1 5 0.398676 0.478297 0.341280 11.00000 0.05642 0.05265 = 0.08225 0.00442 0.02445 0.01241 O2 5 0.662307 0.554088 0.337379 11.00000 0.04639 0.05639 = 0.07062 -0.00570 0.01657 0.01003 O3 5 0.627393 0.444597 0.203255 11.00000 0.07912 0.05646 = 0.07791 0.02632 0.03284 0.03094 O4 5 0.431850 0.529864 0.215613 11.00000 0.06814 0.06009 = 0.07361 0.02524 0.02003 0.03039 O5 5 0.369020 0.234939 0.310300 11.00000 0.05474 0.05674 = 0.09227 0.02905 0.02928 0.02035 O6 5 0.633698 0.306821 0.310315 11.00000 0.05484 0.05705 = 0.07852 0.02258 0.01673 0.02045 HKLF 4 REM 123 in P1 P-1 REM R1 = 0.0619 for 7057 Fo > 4sig(Fo) and 0.1175 for all 11926 data REM 643 parameters refined using 424 restraints END WGHT 0.0313 0.9415 REM Highest difference peak 0.860, deepest hole -0.730, 1-sigma level 0.091 Q1 1 0.5798 0.3755 0.2580 11.00000 0.05 0.86 Q2 1 0.5378 0.3442 0.2766 11.00000 0.05 0.78 Q3 1 0.5427 0.5203 0.2718 11.00000 0.05 0.71 Q4 1 0.6125 0.4702 0.2764 11.00000 0.05 0.67 Q5 1 0.3825 0.4131 0.2827 11.00000 0.05 0.67 Q6 1 0.3607 0.3160 0.2711 11.00000 0.05 0.66 Q7 1 0.4193 0.2732 0.2601 11.00000 0.05 0.63 Q8 1 0.4416 0.4907 0.2793 11.00000 0.05 0.61 Q9 1 0.6558 0.5563 0.2736 11.00000 0.05 0.60 Q10 1 0.4559 0.2891 0.2949 11.00000 0.05 0.59 Q11 1 0.5519 0.8367 0.1811 11.00000 0.05 0.53 Q12 1 0.6473 0.3913 0.3564 11.00000 0.05 0.48 Q13 1 0.3225 0.2309 0.2668 11.00000 0.05 0.48 Q14 1 0.5359 0.2423 0.3249 11.00000 0.05 0.47 Q15 1 0.3172 0.3643 0.1896 11.00000 0.05 0.45 Q16 1 0.3999 0.3838 0.2189 11.00000 0.05 0.45 Q17 1 0.5770 0.4060 0.3206 11.00000 0.05 0.45 Q18 1 0.5911 0.4855 0.3514 11.00000 0.05 0.44 Q19 1 0.4753 0.4510 0.3511 11.00000 0.05 0.42 Q20 1 0.4177 0.3910 0.3099 11.00000 0.05 0.42 Q21 1 0.3957 0.4401 0.2297 11.00000 0.05 0.40 Q22 1 0.3185 0.4832 0.2983 11.00000 0.05 0.39 Q23 1 0.3755 0.3471 0.1591 11.00000 0.05 0.39 Q24 1 0.5973 0.5394 0.3993 11.00000 0.05 0.38 Q25 1 0.4548 0.5568 0.5814 11.00000 0.05 0.38 Q26 1 0.2609 0.1006 0.3986 11.00000 0.05 0.38 Q27 1 0.6578 0.3072 0.2466 11.00000 0.05 0.37 Q28 1 0.9013 0.7165 0.3605 11.00000 0.05 0.36 Q29 1 0.4809 0.8292 0.2199 11.00000 0.05 0.36 Q30 1 0.3219 0.2316 0.2080 11.00000 0.05 0.35 Q31 1 0.4920 0.3340 0.1924 11.00000 0.05 0.34 Q32 1 0.3873 0.3027 0.1918 11.00000 0.05 0.34 Q33 1 0.6203 0.4467 0.3920 11.00000 0.05 0.33 Q34 1 0.4144 0.5080 0.5813 11.00000 0.05 0.33 Q35 1 0.1410 0.0293 0.2708 11.00000 0.05 0.33 Q36 1 0.3175 0.3131 0.1415 11.00000 0.05 0.33 Q37 1 0.5330 0.5668 0.3201 11.00000 0.05 0.32 Q38 1 0.3451 -0.0801 0.3532 11.00000 0.05 0.32 Q39 1 0.0932 -0.0849 0.2900 11.00000 0.05 0.32 Q40 1 0.6833 0.4112 0.2994 11.00000 0.05 0.31 Q41 1 0.9799 0.2849 0.3823 11.00000 0.05 0.31 Q42 1 0.3213 0.2704 0.3196 11.00000 0.05 0.31 Q43 1 0.3413 0.5652 0.2197 11.00000 0.05 0.31 Q44 1 0.5072 0.4868 0.2375 11.00000 0.05 0.31 Q45 1 0.8721 0.4623 0.1687 11.00000 0.05 0.31 Q46 1 0.6253 0.0631 0.2694 11.00000 0.05 0.30 Q47 1 0.1837 -0.1175 0.3869 11.00000 0.05 0.30 Q48 1 0.8953 0.7073 0.4947 11.00000 0.05 0.30 Q49 1 0.3410 0.3776 0.4868 11.00000 0.05 0.30 Q50 1 0.1568 0.0950 0.2516 11.00000 0.05 0.30 ; _shelx_res_checksum 55976 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.5048(7) 0.1726(5) 0.1626(3) 0.0765(18) Uani 1 1 d . . . . . H1 H 0.596283 0.219626 0.181865 0.092 Uiso 1 1 calc R . . . . C2 C 0.4712(9) 0.0663(6) 0.1194(4) 0.096(2) Uani 1 1 d . . . . . H2 H 0.538520 0.043089 0.110001 0.116 Uiso 1 1 calc R . . . . C3 C 0.3374(10) -0.0022(6) 0.0916(4) 0.095(2) Uani 1 1 d . . . . . H3 H 0.312051 -0.073343 0.062627 0.114 Uiso 1 1 calc R . . . . C4 C 0.2386(8) 0.0338(5) 0.1065(3) 0.0758(19) Uani 1 1 d . . . . . C5 C 0.2800(6) 0.1423(5) 0.1497(3) 0.0631(16) Uani 1 1 d . . . . . C6 C 0.1836(6) 0.1886(5) 0.1634(3) 0.0638(16) Uani 1 1 d . . . . . C7 C 0.0435(7) 0.1231(6) 0.1357(3) 0.0757(19) Uani 1 1 d . . . . . C8 C -0.0432(7) 0.1728(7) 0.1499(4) 0.102(3) Uani 1 1 d . . . . . H8 H -0.136599 0.131405 0.132542 0.123 Uiso 1 1 calc R . . . . C9 C 0.0049(8) 0.2823(7) 0.1892(4) 0.109(3) Uani 1 1 d . . . . . H9 H -0.053951 0.316813 0.198680 0.131 Uiso 1 1 calc R . . . . C10 C 0.1448(7) 0.3402(6) 0.2144(4) 0.086(2) Uani 1 1 d . . . . . H10 H 0.178252 0.414902 0.241102 0.103 Uiso 1 1 calc R . . . . C11 C -0.0010(8) 0.0069(6) 0.0931(3) 0.090(3) Uani 1 1 d . . . . . C12 C 0.0950(9) -0.0359(6) 0.0789(3) 0.088(2) Uani 1 1 d . . . . . C13 C -0.1733(12) -0.1592(9) 0.0273(5) 0.138(5) Uani 1 1 d . . . . . C14 C -0.0782(14) -0.2009(8) 0.0139(5) 0.132(5) Uani 1 1 d . . . . . C15 C -0.1256(12) -0.3122(7) -0.0304(4) 0.174(6) Uani 1 1 d . . . . . H15 H -0.064778 -0.342833 -0.041317 0.208 Uiso 1 1 calc R . . . . C16 C -0.2623(17) -0.3719(12) -0.0560(7) 0.204(7) Uani 1 1 d . U . . . H16 H -0.293411 -0.444731 -0.084336 0.211(17) Uani 1 1 calc R U . . . C17 C -0.3577(15) -0.3297(12) -0.0421(7) 0.195(7) Uani 1 1 d . U . . . H17 H -0.449784 -0.374030 -0.061713 0.233 Uiso 1 1 calc R . . . . C18 C -0.3181(10) -0.2237(8) 0.0002(4) 0.170(5) Uani 1 1 d . U . . . H18 H -0.380900 -0.195206 0.010693 0.204 Uiso 1 1 calc R . . . . C21 C 0.3403(7) 0.5889(6) 0.4194(4) 0.090(2) Uani 1 1 d D U . . . C22 C 0.4423(6) 0.5685(5) 0.3857(3) 0.0627(15) Uani 1 1 d . U . . . C23 C 0.5787(6) 0.6492(5) 0.4067(3) 0.0715(17) Uani 1 1 d . U . . . H23 H 0.601788 0.714480 0.439781 0.086 Uiso 1 1 calc R . . . . C24 C 0.6799(5) 0.6382(4) 0.3819(3) 0.0539(14) Uani 1 1 d . . . . . C25 C 0.8271(6) 0.7305(5) 0.4066(3) 0.0683(17) Uani 1 1 d . . . . . C26 C 0.8085(7) 0.5545(7) 0.1652(4) 0.089(2) Uani 1 1 d . . . . . C27 C 0.6770(6) 0.5377(5) 0.1835(3) 0.0654(16) Uani 1 1 d . . . . . C28 C 0.6170(7) 0.6200(5) 0.1777(3) 0.0778(19) Uani 1 1 d . . . . . H28 H 0.660884 0.686268 0.162752 0.093 Uiso 1 1 calc R . . . . C29 C 0.4988(7) 0.6116(5) 0.1923(3) 0.0660(16) Uani 1 1 d . . . . . C30 C 0.4404(8) 0.7086(6) 0.1824(5) 0.107(2) Uani 1 1 d D U . . . C31 C 0.2635(6) 0.0573(5) 0.3423(3) 0.0726(18) Uani 1 1 d . . . . . C32 C 0.3871(6) 0.1498(5) 0.3304(3) 0.0607(15) Uani 1 1 d . . . . . C33 C 0.5116(6) 0.1378(5) 0.3436(3) 0.0689(17) Uani 1 1 d . . . . . H33 H 0.516836 0.072036 0.359187 0.083 Uiso 1 1 calc R . . . . C34 C 0.6285(5) 0.2182(5) 0.3351(3) 0.0564(14) Uani 1 1 d . . . . . C35 C 0.7636(6) 0.2028(6) 0.3555(4) 0.079(2) Uani 1 1 d . . . . . C41 C 0.395(2) 0.698(2) 0.4718(13) 0.186(10) Uani 0.5 1 d D U P A 1 H41A H 0.450722 0.686965 0.509832 0.279 Uiso 0.5 1 calc GR . P A 1 H41B H 0.320341 0.712529 0.482342 0.279 Uiso 0.5 1 calc GR . P A 1 H41C H 0.447898 0.763559 0.456901 0.279 Uiso 0.5 1 calc GR . P A 1 C42 C 0.227(2) 0.595(3) 0.3667(9) 0.143(6) Uani 0.5 1 d D U P A 1 H42A H 0.263965 0.658083 0.345511 0.215 Uiso 0.5 1 calc GR . P A 1 H42B H 0.161447 0.610111 0.385773 0.215 Uiso 0.5 1 calc GR . P A 1 H42C H 0.183589 0.521863 0.335227 0.215 Uiso 0.5 1 calc GR . P A 1 C43 C 0.278(2) 0.4780(16) 0.4433(12) 0.134(6) Uani 0.5 1 d D U P A 1 H43A H 0.242366 0.410762 0.407741 0.201 Uiso 0.5 1 calc GR . P A 1 H43B H 0.206118 0.483090 0.460489 0.201 Uiso 0.5 1 calc GR . P A 1 H43C H 0.346655 0.469663 0.476882 0.201 Uiso 0.5 1 calc GR . P A 1 C41A C 0.339(3) 0.7102(15) 0.4160(14) 0.136(6) Uani 0.5 1 d D U P A 2 H41D H 0.430078 0.768494 0.433259 0.204 Uiso 0.5 1 calc GR . P A 2 H41E H 0.282730 0.726218 0.441206 0.204 Uiso 0.5 1 calc GR . P A 2 H41F H 0.303517 0.712834 0.371494 0.204 Uiso 0.5 1 calc GR . P A 2 C42A C 0.3907(19) 0.595(2) 0.4923(7) 0.121(5) Uani 0.5 1 d D U P A 2 H42D H 0.394610 0.521110 0.499046 0.181 Uiso 0.5 1 calc GR . P A 2 H42E H 0.329284 0.612375 0.513700 0.181 Uiso 0.5 1 calc GR . P A 2 H42F H 0.479756 0.656610 0.509927 0.181 Uiso 0.5 1 calc GR . P A 2 C43A C 0.2000(15) 0.500(2) 0.3908(13) 0.168(9) Uani 0.5 1 d D U P A 2 H43D H 0.169230 0.501777 0.345606 0.251 Uiso 0.5 1 calc GR . P A 2 H43E H 0.141159 0.518669 0.413566 0.251 Uiso 0.5 1 calc GR . P A 2 H43F H 0.198415 0.423414 0.394580 0.251 Uiso 0.5 1 calc GR . P A 2 C44 C 0.8524(7) 0.7967(7) 0.3534(4) 0.140(4) Uani 1 1 d . . . . . H44A H 0.835479 0.741938 0.314008 0.210 Uiso 1 1 calc GR . . . . H44B H 0.945098 0.852037 0.366142 0.210 Uiso 1 1 calc GR . . . . H44C H 0.792548 0.838281 0.346149 0.210 Uiso 1 1 calc GR . . . . C45 C 0.8527(8) 0.8187(7) 0.4680(5) 0.143(4) Uani 1 1 d . . . . . H45A H 0.798380 0.864687 0.458773 0.214 Uiso 1 1 calc GR . . . . H45B H 0.947173 0.869952 0.482902 0.214 Uiso 1 1 calc GR . . . . H45C H 0.828548 0.777282 0.501236 0.214 Uiso 1 1 calc GR . . . . C46 C 0.9227(6) 0.6682(6) 0.4207(5) 0.126(3) Uani 1 1 d . . . . . H46A H 0.903620 0.624880 0.453888 0.189 Uiso 1 1 calc GR . . . . H46B H 1.014734 0.725026 0.435429 0.189 Uiso 1 1 calc GR . . . . H46C H 0.910883 0.614600 0.381726 0.189 Uiso 1 1 calc GR . . . . C51 C 0.9115(8) 0.5449(8) 0.2234(4) 0.125(3) Uani 1 1 d . . . . . H51A H 0.926580 0.603381 0.260811 0.188 Uiso 1 1 calc GR . . . . H51B H 0.995857 0.557618 0.213153 0.188 Uiso 1 1 calc GR . . . . H51C H 0.876728 0.467749 0.232585 0.188 Uiso 1 1 calc GR . . . . C52 C 0.7778(10) 0.4572(9) 0.1083(5) 0.161(4) Uani 1 1 d . . . . . H52A H 0.728148 0.382721 0.117132 0.241 Uiso 1 1 calc GR . . . . H52B H 0.861511 0.457138 0.101247 0.241 Uiso 1 1 calc GR . . . . H52C H 0.724284 0.469621 0.069982 0.241 Uiso 1 1 calc GR . . . . C53 C 0.8752(8) 0.6743(8) 0.1494(5) 0.148(4) Uani 1 1 d . . . . . H53A H 0.820131 0.679043 0.109092 0.223 Uiso 1 1 calc GR . . . . H53B H 0.963797 0.683467 0.145325 0.223 Uiso 1 1 calc GR . . . . H53C H 0.883778 0.735732 0.183723 0.223 Uiso 1 1 calc GR . . . . C54 C 0.5516(16) 0.8257(12) 0.2123(13) 0.140(7) Uani 0.5 1 d D U P B 3 H54A H 0.588399 0.829977 0.257744 0.210 Uiso 0.5 1 calc GR . P B 3 H54B H 0.516491 0.886416 0.207372 0.210 Uiso 0.5 1 calc GR . P B 3 H54C H 0.622013 0.836602 0.190967 0.210 Uiso 0.5 1 calc GR . P B 3 C55 C 0.399(3) 0.708(2) 0.1096(8) 0.150(7) Uani 0.5 1 d D U P B 3 H55A H 0.478221 0.750067 0.096929 0.225 Uiso 0.5 1 calc GR . P B 3 H55B H 0.335538 0.746181 0.101301 0.225 Uiso 0.5 1 calc GR . P B 3 H55C H 0.357236 0.628356 0.085016 0.225 Uiso 0.5 1 calc GR . P B 3 C56 C 0.3109(18) 0.680(3) 0.2036(13) 0.149(7) Uani 0.5 1 d D U P B 3 H56A H 0.253727 0.598117 0.186503 0.223 Uiso 0.5 1 calc GR . P B 3 H56B H 0.263362 0.727792 0.187278 0.223 Uiso 0.5 1 calc GR . P B 3 H56C H 0.333828 0.696039 0.250309 0.223 Uiso 0.5 1 calc GR . P B 3 C54A C 0.485(3) 0.791(2) 0.2492(9) 0.175(8) Uani 0.5 1 d D U P B 4 H54D H 0.435028 0.750681 0.276774 0.262 Uiso 0.5 1 calc GR . P B 4 H54E H 0.467159 0.860293 0.244199 0.262 Uiso 0.5 1 calc GR . P B 4 H54F H 0.580497 0.812071 0.268546 0.262 Uiso 0.5 1 calc GR . P B 4 C55A C 0.2862(14) 0.655(3) 0.1586(13) 0.164(9) Uani 0.5 1 d D U P B 4 H55D H 0.257314 0.607732 0.115500 0.246 Uiso 0.5 1 calc GR . P B 4 H55E H 0.252479 0.717511 0.157834 0.246 Uiso 0.5 1 calc GR . P B 4 H55F H 0.251214 0.607358 0.187453 0.246 Uiso 0.5 1 calc GR . P B 4 C56A C 0.488(3) 0.770(3) 0.1291(13) 0.183(9) Uani 0.5 1 d D U P B 4 H56D H 0.579837 0.826522 0.147196 0.275 Uiso 0.5 1 calc GR . P B 4 H56E H 0.429665 0.808498 0.112564 0.275 Uiso 0.5 1 calc GR . P B 4 H56F H 0.485255 0.711622 0.094366 0.275 Uiso 0.5 1 calc GR . P B 4 C61 C 0.1571(10) 0.1026(9) 0.3440(7) 0.219(7) Uani 1 1 d . . . . . H61A H 0.193597 0.174272 0.376670 0.329 Uiso 1 1 calc GR . . . . H61B H 0.083516 0.045133 0.354276 0.329 Uiso 1 1 calc GR . . . . H61C H 0.124165 0.118285 0.302234 0.329 Uiso 1 1 calc GR . . . . C62 C 0.2094(10) -0.0465(8) 0.2871(5) 0.206(6) Uani 1 1 d . . . . . H62A H 0.164811 -0.027792 0.248621 0.309 Uiso 1 1 calc GR . . . . H62B H 0.145344 -0.112307 0.297598 0.309 Uiso 1 1 calc GR . . . . H62C H 0.282951 -0.066537 0.279569 0.309 Uiso 1 1 calc GR . . . . C63 C 0.2997(8) 0.0166(9) 0.4037(5) 0.174(5) Uani 1 1 d . . . . . H63A H 0.359538 -0.023761 0.400204 0.261 Uiso 1 1 calc GR . . . . H63B H 0.218418 -0.036205 0.410852 0.261 Uiso 1 1 calc GR . . . . H63C H 0.344315 0.083428 0.439639 0.261 Uiso 1 1 calc GR . . . . C64 C 0.7631(8) 0.1093(7) 0.3943(5) 0.145(4) Uani 1 1 d . . . . . H64A H 0.733413 0.124768 0.431819 0.218 Uiso 1 1 calc GR . . . . H64B H 0.853285 0.110033 0.408013 0.218 Uiso 1 1 calc GR . . . . H64C H 0.702220 0.033398 0.367690 0.218 Uiso 1 1 calc GR . . . . C65 C 0.8035(10) 0.1760(12) 0.2955(5) 0.203(6) Uani 1 1 d . . . . . H65A H 0.741088 0.099576 0.270094 0.304 Uiso 1 1 calc GR . . . . H65B H 0.893852 0.176566 0.307466 0.304 Uiso 1 1 calc GR . . . . H65C H 0.801241 0.234596 0.270183 0.304 Uiso 1 1 calc GR . . . . C66 C 0.8700(7) 0.3186(7) 0.3973(5) 0.166(5) Uani 1 1 d . . . . . H66A H 0.890395 0.375601 0.370629 0.249 Uiso 1 1 calc GR . . . . H66B H 0.951173 0.307098 0.417244 0.249 Uiso 1 1 calc GR . . . . H66C H 0.836004 0.346503 0.430564 0.249 Uiso 1 1 calc GR . . . . Dy1 Dy 0.48624(3) 0.39369(2) 0.27039(2) 0.05466(11) Uani 1 1 d . . . . . N1 N 0.4138(5) 0.2091(4) 0.1772(2) 0.0634(13) Uani 1 1 d . . . . . N2 N 0.2328(5) 0.2967(4) 0.2030(2) 0.0653(13) Uani 1 1 d . . . . . N3 N 0.0559(8) -0.1400(5) 0.0392(3) 0.115(3) Uani 1 1 d . . . . . N4 N -0.1335(6) -0.0538(6) 0.0677(3) 0.116(3) Uani 1 1 d . . . . . H4 H -0.191859 -0.027019 0.076726 0.139 Uiso 1 1 calc R . . . . O1 O 0.3987(4) 0.4783(3) 0.3413(2) 0.0662(11) Uani 1 1 d . . . . . O2 O 0.6623(3) 0.5541(3) 0.33738(19) 0.0623(10) Uani 1 1 d . . . . . O3 O 0.6274(4) 0.4446(3) 0.20326(19) 0.0669(11) Uani 1 1 d . . . . . O4 O 0.4318(4) 0.5299(3) 0.21561(19) 0.0647(11) Uani 1 1 d . . . . . O5 O 0.3690(3) 0.2349(3) 0.3103(2) 0.0656(11) Uani 1 1 d . . . . . O6 O 0.6337(3) 0.3068(3) 0.31032(19) 0.0634(10) 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 C1 0.090(5) 0.068(4) 0.076(5) 0.011(4) 0.018(4) 0.042(4) C2 0.133(7) 0.077(5) 0.093(6) 0.016(5) 0.035(5) 0.055(5) C3 0.148(8) 0.056(4) 0.076(5) 0.011(4) 0.020(5) 0.042(5) C4 0.103(5) 0.051(4) 0.059(4) 0.016(3) 0.010(4) 0.019(4) C5 0.076(4) 0.046(3) 0.056(4) 0.017(3) 0.011(3) 0.014(3) C6 0.063(4) 0.059(4) 0.059(4) 0.019(3) 0.007(3) 0.015(3) C7 0.064(4) 0.072(4) 0.071(5) 0.026(4) 0.000(4) 0.010(4) C8 0.054(4) 0.106(6) 0.117(7) 0.023(6) 0.000(4) 0.009(4) C9 0.070(5) 0.114(6) 0.140(8) 0.027(6) 0.019(5) 0.038(5) C10 0.069(4) 0.076(4) 0.112(6) 0.013(4) 0.021(4) 0.031(4) C11 0.087(5) 0.073(5) 0.061(5) 0.031(4) -0.016(4) -0.010(4) C12 0.119(6) 0.052(4) 0.054(5) 0.019(4) -0.002(4) 0.001(4) C13 0.155(10) 0.083(7) 0.068(7) 0.039(6) -0.035(6) -0.048(6) C14 0.194(13) 0.069(6) 0.052(5) 0.018(5) -0.003(7) -0.025(7) C15 0.261(13) 0.078(5) 0.064(6) 0.008(5) 0.000(7) -0.044(7) C16 0.262(16) 0.098(8) 0.093(8) 0.014(7) -0.025(10) -0.071(8) H16 0.23(2) 0.14(2) 0.10(2) 0.03(2) -0.05(2) -0.07(2) C17 0.208(13) 0.130(9) 0.084(9) 0.044(7) -0.056(8) -0.073(8) C18 0.172(8) 0.119(6) 0.084(6) 0.050(5) -0.048(6) -0.062(6) C21 0.075(4) 0.086(4) 0.098(5) -0.016(4) 0.038(4) 0.022(3) C22 0.057(3) 0.059(3) 0.073(5) 0.010(3) 0.027(3) 0.019(3) C23 0.057(3) 0.062(4) 0.087(5) -0.006(3) 0.027(3) 0.015(3) C24 0.048(3) 0.045(3) 0.060(4) 0.008(3) 0.013(3) 0.010(2) C25 0.053(3) 0.059(3) 0.075(5) 0.000(3) 0.017(3) 0.005(3) C26 0.083(5) 0.107(6) 0.094(6) 0.045(5) 0.040(4) 0.041(4) C27 0.068(4) 0.071(4) 0.061(4) 0.024(3) 0.022(3) 0.026(3) C28 0.084(5) 0.063(4) 0.097(6) 0.038(4) 0.030(4) 0.031(4) C29 0.082(4) 0.056(4) 0.062(4) 0.017(3) 0.012(3) 0.034(3) C30 0.117(5) 0.072(4) 0.155(7) 0.053(5) 0.043(5) 0.052(4) C31 0.066(4) 0.054(3) 0.092(5) 0.023(4) 0.029(4) 0.011(3) C32 0.063(4) 0.047(3) 0.068(4) 0.014(3) 0.021(3) 0.015(3) C33 0.062(4) 0.052(3) 0.098(5) 0.034(3) 0.026(3) 0.021(3) C34 0.057(3) 0.054(3) 0.058(4) 0.008(3) 0.013(3) 0.026(3) C35 0.061(4) 0.079(4) 0.108(6) 0.034(4) 0.023(4) 0.037(4) C41 0.118(15) 0.177(12) 0.200(18) -0.112(13) 0.084(13) 0.005(14) C42 0.115(13) 0.217(18) 0.147(13) 0.027(12) 0.059(9) 0.112(13) C43 0.105(13) 0.165(11) 0.159(17) 0.051(11) 0.096(11) 0.043(10) C41A 0.138(15) 0.136(9) 0.182(18) 0.038(12) 0.080(14) 0.089(10) C42A 0.119(11) 0.182(15) 0.114(8) 0.034(10) 0.083(8) 0.089(12) C43A 0.072(9) 0.178(14) 0.200(18) -0.060(16) 0.074(9) -0.004(10) C44 0.100(6) 0.124(7) 0.133(8) 0.049(6) 0.020(5) -0.030(5) C45 0.089(6) 0.117(6) 0.154(9) -0.060(6) 0.030(6) -0.010(5) C46 0.053(4) 0.104(6) 0.180(9) -0.005(6) -0.005(5) 0.016(4) C51 0.097(6) 0.172(8) 0.143(8) 0.068(7) 0.048(6) 0.074(6) C52 0.145(8) 0.203(10) 0.137(9) -0.008(9) 0.081(7) 0.059(8) C53 0.118(7) 0.159(8) 0.216(11) 0.128(9) 0.092(7) 0.055(6) C54 0.100(10) 0.081(8) 0.236(18) -0.002(12) 0.006(11) 0.068(6) C55 0.167(18) 0.137(17) 0.162(10) 0.062(12) 0.009(10) 0.091(14) C56 0.141(12) 0.113(14) 0.25(2) 0.067(18) 0.084(14) 0.093(11) C54A 0.192(18) 0.142(17) 0.208(13) -0.014(11) 0.026(13) 0.121(14) C55A 0.119(8) 0.149(18) 0.24(2) 0.066(18) 0.018(11) 0.086(11) C56A 0.23(2) 0.17(2) 0.250(17) 0.149(15) 0.111(17) 0.130(16) C61 0.146(8) 0.168(9) 0.47(2) 0.197(13) 0.217(12) 0.092(8) C62 0.175(9) 0.135(8) 0.185(11) -0.059(8) 0.101(8) -0.088(7) C63 0.112(7) 0.214(11) 0.174(10) 0.137(9) 0.044(6) 0.004(7) C64 0.099(6) 0.134(7) 0.217(11) 0.088(8) 0.019(6) 0.063(6) C65 0.185(10) 0.408(19) 0.143(10) 0.085(12) 0.086(8) 0.232(13) C66 0.074(5) 0.106(6) 0.271(14) 0.044(8) -0.022(7) 0.022(5) Dy1 0.05336(16) 0.04179(14) 0.0650(2) 0.01074(12) 0.01456(12) 0.01546(11) N1 0.077(3) 0.049(3) 0.068(4) 0.015(3) 0.020(3) 0.028(3) N2 0.066(3) 0.053(3) 0.073(4) 0.010(3) 0.011(3) 0.025(2) N3 0.173(7) 0.055(3) 0.054(4) 0.009(3) 0.002(4) -0.012(4) N4 0.098(5) 0.098(5) 0.096(5) 0.046(4) -0.016(4) -0.012(4) O1 0.056(2) 0.053(2) 0.082(3) 0.004(2) 0.024(2) 0.0124(18) O2 0.046(2) 0.056(2) 0.071(3) -0.006(2) 0.0166(19) 0.0100(17) O3 0.079(3) 0.056(2) 0.078(3) 0.026(2) 0.033(2) 0.031(2) O4 0.068(2) 0.060(2) 0.074(3) 0.025(2) 0.020(2) 0.030(2) O5 0.055(2) 0.057(2) 0.092(3) 0.029(2) 0.029(2) 0.0204(19) O6 0.055(2) 0.057(2) 0.079(3) 0.023(2) 0.017(2) 0.0204(18) 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' Dy Dy -0.1892 4.4098 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C2 C1 H1 118.4 N1 C1 H1 118.4 N1 C1 C2 123.2(7) C1 C2 H2 120.9 C3 C2 C1 118.1(8) C3 C2 H2 120.9 C2 C3 H3 120.0 C2 C3 C4 120.0(7) C4 C3 H3 120.0 C3 C4 C5 118.7(7) C3 C4 C12 122.4(7) C5 C4 C12 118.9(7) C4 C5 C6 121.5(6) N1 C5 C4 120.4(6) N1 C5 C6 118.0(5) C7 C6 C5 120.2(6) N2 C6 C5 117.5(5) N2 C6 C7 122.2(6) C6 C7 C11 118.7(7) C8 C7 C6 117.4(7) C8 C7 C11 123.9(7) C7 C8 H8 119.5 C7 C8 C9 121.0(7) C9 C8 H8 119.5 C8 C9 H9 121.3 C8 C9 C10 117.4(8) C10 C9 H9 121.3 C9 C10 H10 117.9 N2 C10 C9 124.3(7) N2 C10 H10 117.9 C12 C11 C7 120.4(6) N4 C11 C7 117.8(9) N4 C11 C12 121.8(8) C11 C12 C4 120.2(7) N3 C12 C4 118.8(9) N3 C12 C11 120.9(8) C14 C13 C18 123.2(12) N4 C13 C14 120.4(10) N4 C13 C18 116.4(13) C13 C14 C15 118.2(12) N3 C14 C13 122.6(10) N3 C14 C15 119.2(12) C14 C15 H15 120.9 C16 C15 C14 118.1(14) C16 C15 H15 120.9 C15 C16 H16 118.3 C15 C16 C17 123.4(15) C17 C16 H16 118.3 C16 C17 H17 119.5 C18 C17 C16 121.0(15) C18 C17 H17 119.5 C13 C18 H18 122.0 C17 C18 C13 116.0(13) C17 C18 H18 122.0 C41 C21 C22 116.0(10) C41 C21 C42 108.5(15) C41 C21 C43 112.5(15) C42 C21 C22 106.6(9) C43 C21 C22 106.5(8) C43 C21 C42 106.3(12) C41A C21 C22 109.7(10) C41A C21 C42A 103.7(12) C42A C21 C22 109.5(8) C43A C21 C22 113.6(9) C43A C21 C41A 108.5(15) C43A C21 C42A 111.4(14) C23 C22 C21 119.2(6) O1 C22 C21 117.1(5) O1 C22 C23 123.6(6) C22 C23 H23 117.7 C24 C23 C22 124.5(6) C24 C23 H23 117.7 C23 C24 C25 121.9(5) O2 C24 C23 124.1(5) O2 C24 C25 114.0(5) C44 C25 C24 107.1(5) C44 C25 C45 108.4(6) C45 C25 C24 113.3(5) C46 C25 C24 109.0(5) C46 C25 C44 110.6(6) C46 C25 C45 108.4(6) C27 C26 C51 108.4(6) C52 C26 C27 108.2(6) C52 C26 C51 109.1(7) C52 C26 C53 110.2(7) C53 C26 C27 114.2(6) C53 C26 C51 106.7(7) C28 C27 C26 121.5(6) O3 C27 C26 115.4(5) O3 C27 C28 123.2(6) C27 C28 H28 117.3 C29 C28 C27 125.5(6) C29 C28 H28 117.3 C28 C29 C30 120.6(6) O4 C29 C28 124.2(5) O4 C29 C30 115.1(6) C54 C30 C29 108.6(9) C54 C30 C55 104.7(14) C54 C30 C56 117.8(15) C55 C30 C29 109.1(12) C56 C30 C29 110.2(12) C56 C30 C55 106.1(14) C54A C30 C29 106.5(10) C54A C30 C56A 114.7(15) C55A C30 C29 111.2(14) C55A C30 C54A 108.9(16) C55A C30 C56A 106.1(15) C56A C30 C29 109.7(12) C61 C31 C32 111.1(5) C61 C31 C62 108.8(8) C61 C31 C63 109.2(8) C62 C31 C32 107.3(6) C62 C31 C63 107.8(7) C63 C31 C32 112.5(6) C33 C32 C31 120.2(5) O5 C32 C31 116.3(5) O5 C32 C33 123.4(5) C32 C33 H33 118.1 C34 C33 C32 123.9(5) C34 C33 H33 118.1 C33 C34 C35 120.4(5) O6 C34 C33 124.7(5) O6 C34 C35 115.0(5) C64 C35 C34 115.1(5) C64 C35 C66 107.3(7) C65 C35 C34 108.1(6) C65 C35 C64 109.6(7) C65 C35 C66 108.4(8) C66 C35 C34 108.1(6) C21 C41 H41A 109.5 C21 C41 H41B 109.5 C21 C41 H41C 109.5 H41A C41 H41B 109.5 H41A C41 H41C 109.5 H41B C41 H41C 109.5 C21 C42 H42A 109.5 C21 C42 H42B 109.5 C21 C42 H42C 109.5 H42A C42 H42B 109.5 H42A C42 H42C 109.5 H42B C42 H42C 109.5 C21 C43 H43A 109.5 C21 C43 H43B 109.5 C21 C43 H43C 109.5 H43A C43 H43B 109.5 H43A C43 H43C 109.5 H43B C43 H43C 109.5 C21 C41A H41D 109.5 C21 C41A H41E 109.5 C21 C41A H41F 109.5 H41D C41A H41E 109.5 H41D C41A H41F 109.5 H41E C41A H41F 109.5 C21 C42A H42D 109.5 C21 C42A H42E 109.5 C21 C42A H42F 109.5 H42D C42A H42E 109.5 H42D C42A H42F 109.5 H42E C42A H42F 109.5 C21 C43A H43D 109.5 C21 C43A H43E 109.5 C21 C43A H43F 109.5 H43D C43A H43E 109.5 H43D C43A H43F 109.5 H43E C43A H43F 109.5 C25 C44 H44A 109.5 C25 C44 H44B 109.5 C25 C44 H44C 109.5 H44A C44 H44B 109.5 H44A C44 H44C 109.5 H44B C44 H44C 109.5 C25 C45 H45A 109.5 C25 C45 H45B 109.5 C25 C45 H45C 109.5 H45A C45 H45B 109.5 H45A C45 H45C 109.5 H45B C45 H45C 109.5 C25 C46 H46A 109.5 C25 C46 H46B 109.5 C25 C46 H46C 109.5 H46A C46 H46B 109.5 H46A C46 H46C 109.5 H46B C46 H46C 109.5 C26 C51 H51A 109.5 C26 C51 H51B 109.5 C26 C51 H51C 109.5 H51A C51 H51B 109.5 H51A C51 H51C 109.5 H51B C51 H51C 109.5 C26 C52 H52A 109.5 C26 C52 H52B 109.5 C26 C52 H52C 109.5 H52A C52 H52B 109.5 H52A C52 H52C 109.5 H52B C52 H52C 109.5 C26 C53 H53A 109.5 C26 C53 H53B 109.5 C26 C53 H53C 109.5 H53A C53 H53B 109.5 H53A C53 H53C 109.5 H53B C53 H53C 109.5 C30 C54 H54A 109.5 C30 C54 H54B 109.5 C30 C54 H54C 109.5 H54A C54 H54B 109.5 H54A C54 H54C 109.5 H54B C54 H54C 109.5 C30 C55 H55A 109.5 C30 C55 H55B 109.5 C30 C55 H55C 109.5 H55A C55 H55B 109.5 H55A C55 H55C 109.5 H55B C55 H55C 109.5 C30 C56 H56A 109.5 C30 C56 H56B 109.5 C30 C56 H56C 109.5 H56A C56 H56B 109.5 H56A C56 H56C 109.5 H56B C56 H56C 109.5 C30 C54A H54D 109.5 C30 C54A H54E 109.5 C30 C54A H54F 109.5 H54D C54A H54E 109.5 H54D C54A H54F 109.5 H54E C54A H54F 109.5 C30 C55A H55D 109.5 C30 C55A H55E 109.5 C30 C55A H55F 109.5 H55D C55A H55E 109.5 H55D C55A H55F 109.5 H55E C55A H55F 109.5 C30 C56A H56D 109.5 C30 C56A H56E 109.5 C30 C56A H56F 109.5 H56D C56A H56E 109.5 H56D C56A H56F 109.5 H56E C56A H56F 109.5 C31 C61 H61A 109.5 C31 C61 H61B 109.5 C31 C61 H61C 109.5 H61A C61 H61B 109.5 H61A C61 H61C 109.5 H61B C61 H61C 109.5 C31 C62 H62A 109.5 C31 C62 H62B 109.5 C31 C62 H62C 109.5 H62A C62 H62B 109.5 H62A C62 H62C 109.5 H62B C62 H62C 109.5 C31 C63 H63A 109.5 C31 C63 H63B 109.5 C31 C63 H63C 109.5 H63A C63 H63B 109.5 H63A C63 H63C 109.5 H63B C63 H63C 109.5 C35 C64 H64A 109.5 C35 C64 H64B 109.5 C35 C64 H64C 109.5 H64A C64 H64B 109.5 H64A C64 H64C 109.5 H64B C64 H64C 109.5 C35 C65 H65A 109.5 C35 C65 H65B 109.5 C35 C65 H65C 109.5 H65A C65 H65B 109.5 H65A C65 H65C 109.5 H65B C65 H65C 109.5 C35 C66 H66A 109.5 C35 C66 H66B 109.5 C35 C66 H66C 109.5 H66A C66 H66B 109.5 H66A C66 H66C 109.5 H66B C66 H66C 109.5 N2 Dy1 N1 62.25(16) O1 Dy1 N1 140.83(15) O1 Dy1 N2 82.16(15) O1 Dy1 O3 140.73(13) O1 Dy1 O4 78.27(14) O1 Dy1 O5 77.35(13) O2 Dy1 N1 145.76(15) O2 Dy1 N2 148.95(15) O2 Dy1 O1 73.17(13) O2 Dy1 O3 79.04(14) O2 Dy1 O4 84.91(14) O2 Dy1 O5 121.49(14) O2 Dy1 O6 79.96(13) O3 Dy1 N1 72.39(14) O3 Dy1 N2 111.16(15) O3 Dy1 O4 72.04(13) O4 Dy1 N1 103.35(14) O4 Dy1 N2 71.62(13) O5 Dy1 N1 75.11(14) O5 Dy1 N2 69.11(14) O5 Dy1 O3 141.76(13) O5 Dy1 O4 135.92(13) O6 Dy1 N1 77.66(14) O6 Dy1 N2 129.52(13) O6 Dy1 O1 119.01(14) O6 Dy1 O3 81.76(13) O6 Dy1 O4 151.81(13) O6 Dy1 O5 72.03(13) C1 N1 C5 119.6(6) C1 N1 Dy1 120.6(4) C5 N1 Dy1 119.3(4) C6 N2 Dy1 120.4(4) C10 N2 C6 117.6(5) C10 N2 Dy1 121.0(4) C12 N3 C14 116.9(9) C11 N4 C13 117.3(9) C11 N4 H4 121.3 C13 N4 H4 121.3 C22 O1 Dy1 136.6(4) C24 O2 Dy1 137.8(3) C27 O3 Dy1 132.9(4) C29 O4 Dy1 133.3(4) C32 O5 Dy1 138.0(4) C34 O6 Dy1 137.2(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 H1 0.9300 C1 C2 1.397(9) C1 N1 1.307(7) C2 H2 0.9300 C2 C3 1.358(9) C3 H3 0.9300 C3 C4 1.386(9) C4 C5 1.404(8) C4 C12 1.444(9) C5 C6 1.427(8) C5 N1 1.353(7) C6 C7 1.405(8) C6 N2 1.354(7) C7 C8 1.363(10) C7 C11 1.466(10) C8 H8 0.9300 C8 C9 1.366(10) C9 H9 0.9300 C9 C10 1.387(9) C10 H10 0.9300 C10 N2 1.306(7) C11 C12 1.401(10) C11 N4 1.325(8) C12 N3 1.329(8) C13 C14 1.379(14) C13 C18 1.443(13) C13 N4 1.348(12) C14 C15 1.431(13) C14 N3 1.338(12) C15 H15 0.9300 C15 C16 1.360(16) C16 H16 0.9300 C16 C17 1.39(2) C17 H17 0.9300 C17 C18 1.373(16) C18 H18 0.9300 C21 C22 1.531(8) C21 C41 1.492(12) C21 C42 1.513(12) C21 C43 1.513(12) C21 C41A 1.514(12) C21 C42A 1.527(12) C21 C43A 1.478(12) C22 C23 1.409(7) C22 O1 1.251(6) C23 H23 0.9300 C23 C24 1.372(7) C24 C25 1.542(7) C24 O2 1.258(6) C25 C44 1.506(9) C25 C45 1.517(9) C25 C46 1.499(9) C26 C27 1.526(8) C26 C51 1.532(9) C26 C52 1.502(11) C26 C53 1.525(9) C27 C28 1.391(8) C27 O3 1.260(6) C28 H28 0.9300 C28 C29 1.370(8) C29 C30 1.554(8) C29 O4 1.258(6) C30 C54 1.483(12) C30 C55 1.532(13) C30 C56 1.523(13) C30 C54A 1.528(13) C30 C55A 1.517(13) C30 C56A 1.537(13) C31 C32 1.534(7) C31 C61 1.461(9) C31 C62 1.487(10) C31 C63 1.490(9) C32 C33 1.389(7) C32 O5 1.243(6) C33 H33 0.9300 C33 C34 1.387(7) C34 C35 1.528(7) C34 O6 1.263(6) C35 C64 1.502(9) C35 C65 1.493(10) C35 C66 1.512(10) C41 H41A 0.9600 C41 H41B 0.9600 C41 H41C 0.9600 C42 H42A 0.9600 C42 H42B 0.9600 C42 H42C 0.9600 C43 H43A 0.9600 C43 H43B 0.9600 C43 H43C 0.9600 C41A H41D 0.9600 C41A H41E 0.9600 C41A H41F 0.9600 C42A H42D 0.9600 C42A H42E 0.9600 C42A H42F 0.9600 C43A H43D 0.9600 C43A H43E 0.9600 C43A H43F 0.9600 C44 H44A 0.9600 C44 H44B 0.9600 C44 H44C 0.9600 C45 H45A 0.9600 C45 H45B 0.9600 C45 H45C 0.9600 C46 H46A 0.9600 C46 H46B 0.9600 C46 H46C 0.9600 C51 H51A 0.9600 C51 H51B 0.9600 C51 H51C 0.9600 C52 H52A 0.9600 C52 H52B 0.9600 C52 H52C 0.9600 C53 H53A 0.9600 C53 H53B 0.9600 C53 H53C 0.9600 C54 H54A 0.9600 C54 H54B 0.9600 C54 H54C 0.9600 C55 H55A 0.9600 C55 H55B 0.9600 C55 H55C 0.9600 C56 H56A 0.9600 C56 H56B 0.9600 C56 H56C 0.9600 C54A H54D 0.9600 C54A H54E 0.9600 C54A H54F 0.9600 C55A H55D 0.9600 C55A H55E 0.9600 C55A H55F 0.9600 C56A H56D 0.9600 C56A H56E 0.9600 C56A H56F 0.9600 C61 H61A 0.9600 C61 H61B 0.9600 C61 H61C 0.9600 C62 H62A 0.9600 C62 H62B 0.9600 C62 H62C 0.9600 C63 H63A 0.9600 C63 H63B 0.9600 C63 H63C 0.9600 C64 H64A 0.9600 C64 H64B 0.9600 C64 H64C 0.9600 C65 H65A 0.9600 C65 H65B 0.9600 C65 H65C 0.9600 C66 H66A 0.9600 C66 H66B 0.9600 C66 H66C 0.9600 Dy1 N1 2.613(5) Dy1 N2 2.589(5) Dy1 O1 2.306(4) Dy1 O2 2.271(4) Dy1 O3 2.327(4) Dy1 O4 2.330(4) Dy1 O5 2.320(3) Dy1 O6 2.298(4) N4 H4 0.8600