#------------------------------------------------------------------------------ #$Date: 2026-05-19 23:56:56 +0100 (Tue, 19 May 2026) $ #$Revision: 305998 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721036.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_7721036 loop_ _publ_author_name 'Liu, Cai-Ming' 'Zhang, Yi-Quan' 'Hao, Xiang' 'Li, Xi-Li' _publ_section_title ; Effect of solvents on multifunctional Dy2 complexes with axial chiral ligands (R)/(S)-1,1'-binaphthyl-2,2'-diyl hydrogen phosphate ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00796A _journal_year 2026 _chemical_formula_moiety 'C74 H56 Cl2 Dy2 F2 N8 O14 P2, 3(C4 H9 N O), 4(H2 O)' _chemical_formula_sum 'C86 H91 Cl2 Dy2 F2 N11 O21 P2' _chemical_formula_weight 2110.53 _space_group_crystal_system triclinic _space_group_IT_number 1 _space_group_name_Hall 'P 1' _space_group_name_H-M_alt 'P 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _audit_creation_date 2025-12-15 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2025-12-16 deposited with the CCDC. 2026-05-19 downloaded from the CCDC. ; _cell_angle_alpha 73.4300(11) _cell_angle_beta 76.9472(9) _cell_angle_gamma 77.9305(9) _cell_formula_units_Z 1 _cell_length_a 10.20836(10) _cell_length_b 14.44768(17) _cell_length_c 17.2611(2) _cell_measurement_reflns_used 31413 _cell_measurement_temperature 100.01(10) _cell_measurement_theta_max 74.2160 _cell_measurement_theta_min 4.4380 _cell_volume 2348.31(5) _computing_cell_refinement 'CrysAlisPro 1.171.43.75a (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro 1.171.43.75a (Rigaku OD, 2023)' _computing_data_reduction 'CrysAlisPro 1.171.43.75a (Rigaku OD, 2023)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.3 (Bourhis et al., 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.01(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w 99.00 175.00 0.50 0.05 -- 108.87 88.00 107.00 152 2 \w 16.00 45.00 0.50 0.05 -- 38.00 65.00 166.54 58 3 \w -30.00 -4.00 0.50 0.05 -- 10.00 105.00 79.22 52 4 \w 19.00 45.00 0.50 0.05 -- 40.81 65.00 122.87 52 5 \w 19.00 45.00 0.50 0.05 -- 40.81 65.00 47.52 52 6 \w 21.00 48.00 0.50 0.05 -- 42.00 63.00 144.14 54 7 \w 19.00 45.00 0.50 0.05 -- 40.81 65.00 98.42 52 8 \w 19.00 45.00 0.50 0.05 -- 40.81 65.00 -4.28 52 9 \w 20.00 51.00 0.50 0.05 -- 40.81 62.00 -77.11 62 10 \w 20.00 51.00 0.50 0.05 -- 40.81 62.00-107.34 62 11 \w 16.00 42.00 0.50 0.05 -- 38.00 66.00-148.71 52 12 \w 26.00 56.00 0.50 0.05 -- 46.00 61.00-156.78 60 13 \w -17.00 10.00 0.50 0.05 -- 14.00 86.00-150.00 54 14 \w 21.00 56.00 0.50 0.05 -- 40.81 60.00 -26.27 70 15 \w 30.00 56.00 0.50 0.05 -- 50.00 61.00 167.65 52 16 \w 89.00 175.00 0.50 0.05 -- 108.87 61.00 150.00 172 17 \w 147.00 175.00 0.50 0.05 -- 108.87 61.00 60.00 56 18 \w 89.00 116.00 0.50 0.05 -- 108.87 61.00 60.00 54 19 \w 89.00 115.00 0.50 0.05 -- 108.87 61.00 0.00 52 20 \w 89.00 115.00 0.50 0.05 -- 108.87 61.00 -90.00 52 21 \w 89.00 175.00 0.50 0.05 -- 108.87 61.00-150.00 172 22 \w 146.00 175.00 0.50 0.05 -- 108.87 61.00 -90.00 58 23 \w 133.00 175.00 0.50 0.05 -- 108.87 61.00 -30.00 84 24 \w 89.00 115.00 0.50 0.05 -- 108.87 61.00 -30.00 52 25 \w 89.00 115.00 0.50 0.05 -- 108.87 61.00 30.00 52 26 \w 143.00 174.00 0.50 0.05 -- 108.87 61.00 30.00 62 27 \w 148.00 173.00 0.50 0.05 -- 108.87 61.00 90.00 50 28 \w 143.00 174.00 0.50 0.05 -- 108.87 61.00 120.00 62 29 \w 89.00 122.00 0.50 0.05 -- 108.87 61.00 120.00 66 30 \w 89.00 117.00 0.50 0.05 -- 108.87 61.00 90.00 56 31 \w 146.00 174.00 0.50 0.05 -- 108.87 61.00 0.00 56 32 \w 148.00 174.00 0.50 0.05 -- 108.87 61.00-120.00 52 33 \w 147.00 175.00 0.50 0.05 -- 108.87 61.00-180.00 56 34 \w 89.00 117.00 0.50 0.05 -- 108.87 61.00-180.00 56 35 \w 88.00 113.00 0.50 0.05 -- 108.87 45.00-120.00 50 36 \w 89.00 115.00 0.50 0.05 -- 108.87 61.00-120.00 52 37 \w 89.00 115.00 0.50 0.05 -- 108.87 61.00 -60.00 52 38 \w 90.00 117.00 0.50 0.05 -- 108.87 45.00 -60.00 54 39 \w 88.00 116.00 0.50 0.05 -- 108.87 45.00 -90.00 56 40 \w 148.00 175.00 0.50 0.05 -- 108.87 61.00 -60.00 54 41 \w 136.00 162.00 0.50 0.05 -- 108.87 45.00 30.00 52 42 \w 135.00 169.00 0.50 0.05 -- 108.87 45.00 60.00 68 43 \w 88.00 166.00 0.50 0.05 -- 108.87 45.00 150.00 156 44 \w 88.00 117.00 0.50 0.05 -- 108.87 45.00 60.00 58 45 \w 88.00 114.00 0.50 0.05 -- 108.87 45.00 30.00 52 46 \w 141.00 166.00 0.50 0.05 -- 108.87 45.00 -60.00 50 47 \w 127.00 171.00 0.50 0.05 -- 108.87 45.00 0.00 88 48 \w 88.00 122.00 0.50 0.05 -- 108.87 45.00 0.00 68 49 \w 88.00 175.00 0.50 0.05 -- 108.87 45.00 -30.00 174 50 \w 136.00 169.00 0.50 0.05 -- 108.87 45.00-150.00 66 51 \w 138.00 175.00 0.50 0.05 -- 108.87 45.00-120.00 74 52 \w 135.00 170.00 0.50 0.05 -- 108.87 45.00-180.00 70 53 \w 89.00 114.00 0.50 0.05 -- 108.87 45.00-150.00 50 54 \w 128.00 162.00 0.50 0.05 -- 108.87 45.00 -90.00 68 55 \w 88.00 115.00 0.50 0.05 -- 108.87 45.00-180.00 54 56 \w 141.00 175.00 0.50 0.05 -- 108.87 45.00 90.00 68 57 \w 89.00 116.00 0.50 0.05 -- 108.87 45.00 90.00 54 58 \w 88.00 118.00 0.50 0.05 -- 108.87 45.00 120.00 60 59 \w 33.00 92.00 0.50 0.05 -- 108.87 -88.00 -9.00 118 60 \w 37.00 99.00 0.50 0.05 -- 108.87-125.00-120.00 124 61 \w 70.00 100.00 0.50 0.05 -- 108.87-125.00-150.00 60 62 \w 37.00 66.00 0.50 0.05 -- 108.87-125.00-150.00 58 63 \w 33.00 92.00 0.50 0.05 -- 108.87 -95.00 -90.00 118 64 \w 36.00 92.00 0.50 0.05 -- 108.87 -95.00-120.00 112 65 \w 32.00 92.00 0.50 0.05 -- 108.87 -95.00 -60.00 120 66 \w 63.00 91.00 0.50 0.05 -- 108.87 -95.00 30.00 56 67 \w 33.00 59.00 0.50 0.05 -- 108.87 -95.00 30.00 52 68 \w 35.00 61.00 0.50 0.05 -- 108.87 -95.00 60.00 52 69 \w 62.00 92.00 0.50 0.05 -- 108.87 -95.00 60.00 60 70 \w 42.00 90.00 0.50 0.05 -- 108.87 -95.00 120.00 96 71 \w 61.00 92.00 0.50 0.05 -- 108.87 -95.00 150.00 62 72 \w 36.00 91.00 0.50 0.05 -- 108.87 -95.00 90.00 110 73 \w 38.00 91.00 0.50 0.05 -- 108.87 -95.00 -30.00 106 74 \w 55.00 92.00 0.50 0.05 -- 108.87 -95.00-150.00 74 75 \w -6.00 78.00 0.50 0.05 -- 40.81 -99.00-180.00 168 76 \w -6.00 78.00 0.50 0.05 -- 40.81 -99.00 -60.00 168 77 \w -14.00 73.00 0.50 0.05 -- 40.81 -88.00 -9.00 174 78 \w 35.00 66.00 0.50 0.05 -- 108.87 -77.00 120.00 62 79 \w -6.00 78.00 0.50 0.05 -- 40.81 -99.00 60.00 168 80 \w -128.00 -29.00 0.50 0.05 -- -50.00 -45.00 30.00 198 81 \w -62.00 -29.00 0.50 0.05 -- -50.00 -56.00 -11.99 66 82 \w -36.00 -10.00 0.50 0.05 -- -34.00 -70.00 -75.65 52 83 \w -126.00 -29.00 0.50 0.05 -- -50.00 -52.00 -83.03 194 84 \w -127.00 -30.00 0.50 0.05 -- -50.00 -47.00 -60.25 194 85 \w -62.00 -29.00 0.50 0.05 -- -50.00 -56.00-140.62 66 86 \w -73.00 8.00 0.50 0.05 -- -40.81 88.00 107.00 162 87 \w -82.00 8.00 0.50 0.05 -- -50.00 88.00 107.00 180 88 \w -128.00 -29.00 0.50 0.05 -- -50.00 -45.00 150.00 198 89 \w -128.00 -29.00 0.50 0.05 -- -50.00 -45.00 90.00 198 90 \w -128.00 -29.00 0.50 0.05 -- -50.00 -45.00-150.00 198 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'ROD, Synergy Custom system, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0881775000 _diffrn_orient_matrix_UB_12 -0.0784629000 _diffrn_orient_matrix_UB_13 0.0560803000 _diffrn_orient_matrix_UB_21 -0.1285473000 _diffrn_orient_matrix_UB_22 -0.0222618000 _diffrn_orient_matrix_UB_23 0.0643399000 _diffrn_orient_matrix_UB_31 -0.0170077000 _diffrn_orient_matrix_UB_32 -0.0776475000 _diffrn_orient_matrix_UB_33 -0.0408385000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0275 _diffrn_reflns_av_unetI/netI 0.0248 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 41892 _diffrn_reflns_point_group_measured_fraction_full 0.900 _diffrn_reflns_point_group_measured_fraction_max 0.900 _diffrn_reflns_theta_full 62.498 _diffrn_reflns_theta_max 62.498 _diffrn_reflns_theta_min 3.664 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 9.910 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.64979 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.75a (Rigaku Oxford Diffraction, 2023) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear yellow' _exptl_crystal_density_diffrn 1.492 _exptl_crystal_description block _exptl_crystal_F_000 1066 _exptl_crystal_preparation 'Magnetic properties' _refine_diff_density_max 1.698 _refine_diff_density_min -0.808 _refine_diff_density_rms 0.123 _refine_ls_abs_structure_details ; Flack x determined using 5573 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.007(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1143 _refine_ls_number_reflns 13502 _refine_ls_number_restraints 169 _refine_ls_restrained_S_all 1.035 _refine_ls_R_factor_all 0.0482 _refine_ls_R_factor_gt 0.0473 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0895P)^2^+7.7182P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1306 _refine_ls_wR_factor_ref 0.1314 _reflns_Friedel_coverage 0.805 _reflns_Friedel_fraction_full 0.803 _reflns_Friedel_fraction_max 0.803 _reflns_number_gt 13138 _reflns_number_total 13502 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00796a2.cif _cod_data_source_block r1 _cod_database_code 7721036 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula CHNOFClDy _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. ; _reflns_odcompleteness_completeness 99.38 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2. Restrained distances C72-N8 1.42 with sigma of 0.01 N8-C73 1.55 with sigma of 0.02 C67-C68 1.55 with sigma of 0.01 C71-C72 1.55 with sigma of 0.01 3. Rigid bond restraints C68, C69, C70, C71, C73, C74 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 4. Uiso/Uaniso restraints and constraints O14 \\sim C72: within 2A with sigma of 0.007 and sigma for terminal atoms of 0.001 within 2A O13 \\sim C67: within 2A with sigma of 0.007 and sigma for terminal atoms of 0.001 within 2A N7 \\sim C67: within 2A with sigma of 0.007 and sigma for terminal atoms of 0.001 within 2A Uanis(N8) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(O1W) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004 Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(C69) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(O3W) \\sim Ueq, Uanis(O4W) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 5.a Riding coordinates: C71(H71A,H71B,H71C), C74(H74A,H74B,H74C), C83(H83A,H83B,H83C), C85(H85A,H85B, H85C), O1W(H1WA,H1WB), O2W(H2WA,H2WB), C75(H75A,H75B,H75C), C77(H77A,H77B, H77C), C78(H78A,H78B,H78C), O3W(H3WA,H3WB), O4W(H4WA,H4WB) 5.b Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C5(H5), C7(H7), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16), C18(H18), C20(H20), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65) 5.c Idealised Me refined as rotating group: C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,H73B, H73C), C86(H86A,H86B,H86C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C), C82(H82A, H82B,H82C) ; _shelx_res_file ; TITL exp_242_auto in P1 #1 r1.res created by SHELXL-2018/3 at 15:29:03 on 15-Dec-2025 REM reset to P1 #1 CELL 1.54184 10.208357 14.447682 17.261094 73.43 76.9472 77.9305 ZERR 1 0.000096 0.000167 0.000225 0.0011 0.0009 0.0009 LATT -1 SFAC C H Cl Dy F N O P UNIT 86 91 2 2 2 11 21 2 ISOR 0.002 0.004 N8 C75 C70 N7 C72 C77 C74 C68 O1W C71 C78 C32 C33 C52 ISOR 0.001 0.002 C29 C30 C31 C68 C70 C75 C56 O15 O17 N9 C69 ISOR 0.001 0.002 O3W O4W DFIX 1.42 0.01 C72 N8 DFIX 1.55 N8 C73 SIMU 0.007 0.001 2 O14 C72 SIMU 0.007 0.001 2 O13 C67 SIMU 0.007 0.001 2 N7 C67 DELU C68 C69 C70 C71 C73 C74 DFIX 1.55 0.01 C67 C68 DFIX 1.55 0.01 C71 C72 L.S. 20 PLAN 20 TEMP -173 CONF BOND MORE -1 BOND $H fmap 2 acta OMIT -2 125 OMIT 0 1 -1 OMIT 0 1 2 OMIT 0 -1 1 OMIT 0 -1 -2 REM REM REM WGHT 0.089500 7.718200 FVAR 0.41786 C1 1 0.094035 1.147398 0.150097 11.00000 0.02876 0.02286 = 0.02903 -0.00645 -0.00897 0.00150 C2 1 0.135559 1.240163 0.128833 11.00000 0.02815 0.02246 = 0.03044 -0.00186 -0.00792 -0.01152 AFIX 43 H2 2 0.225106 1.247960 0.099899 11.00000 -1.20000 AFIX 0 C3 1 0.047800 1.319665 0.149519 11.00000 0.03240 0.02323 = 0.05704 -0.01464 -0.01785 -0.00203 AFIX 43 H3 2 0.075726 1.382048 0.134901 11.00000 -1.20000 AFIX 0 C4 1 -0.081707 1.306177 0.192032 11.00000 0.02987 0.02726 = 0.05324 -0.01576 -0.01921 0.00055 C5 1 -0.127778 1.221508 0.212469 11.00000 0.02751 0.02663 = 0.05024 -0.02133 -0.01326 0.00060 AFIX 43 H5 2 -0.218131 1.216506 0.241175 11.00000 -1.20000 AFIX 0 C6 1 -0.040106 1.137293 0.190904 11.00000 0.02248 0.02132 = 0.03038 -0.00539 -0.00461 -0.00168 C7 1 -0.098377 1.049283 0.210984 11.00000 0.02117 0.02729 = 0.03493 -0.01195 -0.00332 -0.00149 AFIX 43 H7 2 -0.193859 1.053564 0.229768 11.00000 -1.20000 AFIX 0 C8 1 -0.040055 0.808926 0.213502 11.00000 0.01623 0.02737 = 0.02718 -0.01247 -0.00330 -0.00960 C9 1 -0.110335 0.721545 0.240480 11.00000 0.03319 0.02493 = 0.01725 -0.00444 -0.00558 -0.00868 C10 1 -0.245687 0.726039 0.275745 11.00000 0.01820 0.02157 = 0.02956 -0.00784 0.00146 -0.00523 AFIX 43 H10 2 -0.300065 0.786170 0.282400 11.00000 -1.20000 AFIX 0 C11 1 -0.300036 0.639866 0.301236 11.00000 0.01745 0.03973 = 0.02373 -0.01089 0.00096 -0.00493 C12 1 -0.221144 0.552927 0.289642 11.00000 0.02668 0.03047 = 0.03667 -0.00811 0.00013 -0.01610 AFIX 43 H12 2 -0.258040 0.493747 0.305480 11.00000 -1.20000 AFIX 0 C13 1 -0.086586 0.556263 0.254051 11.00000 0.02712 0.02870 = 0.03096 -0.01583 0.00111 -0.00518 AFIX 43 H13 2 -0.030522 0.496977 0.246583 11.00000 -1.20000 AFIX 0 C14 1 0.359463 0.411690 0.216373 11.00000 0.03077 0.01952 = 0.02489 -0.00396 -0.00930 -0.00440 C15 1 0.323301 0.318918 0.236778 11.00000 0.02506 0.03304 = 0.03859 -0.00727 -0.00821 -0.00194 AFIX 43 H15 2 0.237869 0.308300 0.270824 11.00000 -1.20000 AFIX 0 C16 1 0.405880 0.241944 0.209794 11.00000 0.03976 0.02779 = 0.04803 -0.00381 -0.01568 -0.01195 AFIX 43 H16 2 0.375382 0.180659 0.222552 11.00000 -1.20000 AFIX 0 C17 1 0.533495 0.254443 0.164002 11.00000 0.03579 0.02639 = 0.06198 -0.01644 -0.01404 0.00481 C18 1 0.578905 0.344291 0.144989 11.00000 0.02422 0.02158 = 0.04705 -0.00975 -0.00760 -0.00144 AFIX 43 H18 2 0.668443 0.351599 0.115795 11.00000 -1.20000 AFIX 0 C19 1 0.492634 0.422624 0.168949 11.00000 0.02568 0.02767 = 0.02960 -0.01096 -0.00819 -0.00060 C20 1 0.547631 0.513315 0.148115 11.00000 0.02189 0.02521 = 0.03359 -0.00801 -0.00628 -0.00020 AFIX 43 H20 2 0.642617 0.510921 0.128048 11.00000 -1.20000 AFIX 0 C21 1 0.487068 0.752443 0.144305 11.00000 0.01732 0.03122 = 0.02211 -0.00979 -0.00017 0.00015 C22 1 0.553419 0.840489 0.115447 11.00000 0.01093 0.02681 = 0.03358 -0.01290 -0.00049 -0.00046 C23 1 0.691766 0.838380 0.082032 11.00000 0.01874 0.02845 = 0.03272 -0.01252 -0.00468 0.00087 AFIX 43 H23 2 0.749034 0.778054 0.079130 11.00000 -1.20000 AFIX 0 C24 1 0.743282 0.923441 0.053808 11.00000 0.01972 0.03006 = 0.03730 -0.01322 -0.00160 -0.00619 C25 1 0.657403 1.011713 0.056676 11.00000 0.02677 0.03141 = 0.05767 -0.02118 0.00699 -0.00529 AFIX 43 H25 2 0.691642 1.072045 0.036495 11.00000 -1.20000 AFIX 0 C26 1 0.520891 1.009104 0.089719 11.00000 0.02681 0.01893 = 0.07113 -0.01806 0.00161 -0.00423 AFIX 43 H26 2 0.461833 1.069166 0.090865 11.00000 -1.20000 AFIX 0 C27 1 0.252207 0.919509 -0.152759 11.00000 0.05226 0.03715 = 0.01930 -0.00851 -0.00355 -0.01934 C28 1 0.157693 1.005379 -0.174292 11.00000 0.05865 0.03562 = 0.02612 -0.00736 -0.01615 -0.00990 AFIX 43 H28 2 0.072195 1.015209 -0.139510 11.00000 -1.20000 AFIX 0 C29 1 0.190698 1.073752 -0.245435 11.00000 0.05760 0.05621 = 0.05606 -0.01411 -0.01093 -0.00898 AFIX 43 H29 2 0.127532 1.131510 -0.259745 11.00000 -1.20000 AFIX 0 C30 1 0.314119 1.060779 -0.297154 11.00000 0.05645 0.05481 = 0.05472 -0.01367 -0.00988 -0.00908 C31 1 0.352960 1.133413 -0.370225 11.00000 0.07380 0.07306 = 0.07251 -0.01817 -0.01299 -0.01162 AFIX 43 H31 2 0.291537 1.191634 -0.386284 11.00000 -1.20000 AFIX 0 C32 1 0.476123 1.118822 -0.415701 11.00000 0.09686 0.09507 = 0.09344 -0.02264 -0.01531 -0.01606 AFIX 43 H32 2 0.499519 1.166963 -0.464879 11.00000 -1.20000 AFIX 0 C33 1 0.570565 1.037523 -0.394747 11.00000 0.08625 0.08470 = 0.08334 -0.02016 -0.01098 -0.01642 AFIX 43 H33 2 0.657450 1.031941 -0.428953 11.00000 -1.20000 AFIX 0 C34 1 0.542291 0.963173 -0.324758 11.00000 0.10037 0.07371 = 0.02344 -0.00682 0.01562 -0.04849 AFIX 43 H34 2 0.609022 0.907763 -0.310215 11.00000 -1.20000 AFIX 0 C35 1 0.412343 0.972251 -0.276151 11.00000 0.07558 0.05401 = 0.01972 -0.00647 -0.00363 -0.03264 C36 1 0.375406 0.898205 -0.201760 11.00000 0.05180 0.04739 = 0.02074 -0.01449 -0.00314 -0.02714 C37 1 0.467013 0.806271 -0.176567 11.00000 0.03568 0.05235 = 0.02632 -0.01800 0.00613 -0.02252 C38 1 0.518026 0.736077 -0.225953 11.00000 0.03512 0.05687 = 0.02242 -0.01299 0.00948 -0.02054 C39 1 0.471645 0.748405 -0.300582 11.00000 0.05558 0.06687 = 0.03857 -0.02747 0.01361 -0.02739 AFIX 43 H39 2 0.406259 0.803267 -0.318608 11.00000 -1.20000 AFIX 0 C40 1 0.521312 0.681064 -0.346589 11.00000 0.07840 0.08326 = 0.04703 -0.04695 0.01268 -0.02735 AFIX 43 H40 2 0.489834 0.689274 -0.396246 11.00000 -1.20000 AFIX 0 C41 1 0.618675 0.599967 -0.320367 11.00000 0.06782 0.08103 = 0.05093 -0.04951 0.01047 -0.02161 AFIX 43 H41 2 0.653887 0.554978 -0.353597 11.00000 -1.20000 AFIX 0 C42 1 0.663926 0.584287 -0.248134 11.00000 0.04996 0.07460 = 0.05933 -0.04463 0.01434 -0.02261 AFIX 43 H42 2 0.730097 0.529254 -0.231665 11.00000 -1.20000 AFIX 0 C43 1 0.610500 0.651711 -0.197592 11.00000 0.03890 0.05281 = 0.04028 -0.02811 0.01476 -0.01862 C44 1 0.650567 0.634903 -0.119464 11.00000 0.02830 0.04612 = 0.06932 -0.03006 0.00730 -0.01410 AFIX 43 H44 2 0.715833 0.579771 -0.101817 11.00000 -1.20000 AFIX 0 C45 1 0.596684 0.696234 -0.071573 11.00000 0.02489 0.07540 = 0.02605 -0.01733 0.00775 -0.01743 AFIX 43 H45 2 0.620961 0.684039 -0.019178 11.00000 -1.20000 AFIX 0 C46 1 0.502419 0.780107 -0.100018 11.00000 0.02595 0.04193 = 0.02844 -0.01107 0.00688 -0.01572 C47 1 -0.017761 0.638586 0.482453 11.00000 0.02454 0.03556 = 0.01777 -0.01228 0.00386 -0.00217 C48 1 -0.090805 0.570899 0.473655 11.00000 0.03592 0.03443 = 0.02968 -0.01374 -0.00082 -0.00714 AFIX 43 H48 2 -0.125141 0.581272 0.424584 11.00000 -1.20000 AFIX 0 C49 1 -0.111857 0.489753 0.536763 11.00000 0.04955 0.04389 = 0.03679 -0.01896 0.01297 -0.02291 AFIX 43 H49 2 -0.165107 0.445636 0.532074 11.00000 -1.20000 AFIX 0 C50 1 -0.056038 0.470295 0.608680 11.00000 0.06324 0.03904 = 0.02847 -0.01091 0.00874 -0.01813 C51 1 -0.069874 0.383059 0.671104 11.00000 0.09685 0.04412 = 0.03058 -0.01102 0.00797 -0.02147 AFIX 43 H51 2 -0.122185 0.338250 0.666589 11.00000 -1.20000 AFIX 0 C52 1 -0.007389 0.362640 0.738898 11.00000 0.06413 0.05786 = 0.05732 -0.01343 -0.00968 -0.00959 AFIX 43 H52 2 -0.012607 0.302344 0.779190 11.00000 -1.20000 AFIX 0 C53 1 0.060773 0.428620 0.747439 11.00000 0.11066 0.05603 = 0.03192 0.00064 -0.01141 0.00278 AFIX 43 H53 2 0.099496 0.415200 0.795369 11.00000 -1.20000 AFIX 0 C54 1 0.076367 0.518114 0.686430 11.00000 0.06292 0.04935 = 0.02722 -0.00649 -0.00052 -0.01163 AFIX 43 H54 2 0.127913 0.562163 0.692972 11.00000 -1.20000 AFIX 0 C55 1 0.015742 0.540610 0.617294 11.00000 0.04964 0.03933 = 0.02455 -0.01068 0.00606 -0.00675 C56 1 0.029827 0.629426 0.553538 11.00000 0.03082 0.03072 = 0.03014 -0.00833 -0.00453 -0.00481 C57 1 0.098562 0.705345 0.560230 11.00000 0.02699 0.04558 = 0.01697 -0.00832 -0.00193 -0.01037 C58 1 0.058192 0.756176 0.624110 11.00000 0.04187 0.04538 = 0.02626 -0.00646 -0.00278 -0.01768 C59 1 -0.061772 0.740968 0.685419 11.00000 0.04608 0.05924 = 0.02649 -0.02068 0.00651 -0.02643 AFIX 43 H59 2 -0.116853 0.696763 0.682942 11.00000 -1.20000 AFIX 0 C60 1 -0.099052 0.787851 0.746934 11.00000 0.05388 0.05703 = 0.03562 -0.02554 0.00634 -0.02280 AFIX 43 H60 2 -0.179558 0.777072 0.786312 11.00000 -1.20000 AFIX 0 C61 1 -0.015644 0.853554 0.751639 11.00000 0.08639 0.08285 = 0.03355 -0.03331 0.00473 -0.03997 AFIX 43 H61 2 -0.037624 0.883717 0.796141 11.00000 -1.20000 AFIX 0 C62 1 0.094742 0.872759 0.692590 11.00000 0.06873 0.07169 = 0.03594 -0.02430 0.00373 -0.03803 AFIX 43 H62 2 0.147486 0.918609 0.694758 11.00000 -1.20000 AFIX 0 C63 1 0.132818 0.824867 0.627056 11.00000 0.05039 0.06462 = 0.03060 -0.01778 0.00058 -0.02947 C64 1 0.246345 0.849172 0.563011 11.00000 0.05629 0.07601 = 0.03285 -0.02137 0.00395 -0.04169 AFIX 43 H64 2 0.297671 0.896008 0.564938 11.00000 -1.20000 AFIX 0 C65 1 0.280349 0.806059 0.500417 11.00000 0.03468 0.07256 = 0.03283 -0.01543 0.00395 -0.02611 AFIX 43 H65 2 0.354710 0.823063 0.457677 11.00000 -1.20000 AFIX 0 C66 1 0.205811 0.735788 0.498229 11.00000 0.02699 0.05299 = 0.02418 -0.00580 -0.00451 -0.01314 C67 1 0.296258 1.005977 0.323259 11.00000 0.07377 0.08647 = 0.07226 -0.01822 -0.01295 -0.02542 C68 1 0.165193 1.068066 0.363416 11.00000 0.13512 0.13794 = 0.13432 -0.03494 -0.02379 -0.02100 AFIX 137 H68A 2 0.166268 1.137739 0.337261 11.00000 -1.50000 H68B 2 0.164826 1.055866 0.422296 11.00000 -1.50000 H68C 2 0.083398 1.049005 0.355534 11.00000 -1.50000 AFIX 0 C69 1 0.539208 0.970133 0.316751 11.00000 0.10140 0.10306 = 0.10313 -0.02600 -0.01760 -0.01501 AFIX 137 H69A 2 0.609209 0.994608 0.332639 11.00000 -1.50000 H69B 2 0.548647 0.988388 0.256776 11.00000 -1.50000 H69C 2 0.550096 0.898784 0.336676 11.00000 -1.50000 AFIX 0 C70 1 0.396346 1.061895 0.419403 11.00000 0.12881 0.12713 = 0.12645 -0.03266 -0.02311 -0.02054 AFIX 137 H70A 2 0.477670 1.092555 0.409347 11.00000 -1.50000 H70B 2 0.390674 1.013385 0.472468 11.00000 -1.50000 H70C 2 0.315163 1.111987 0.420129 11.00000 -1.50000 AFIX 0 C71 1 0.333205 0.505563 -0.015560 11.00000 0.06564 0.07133 = 0.05691 -0.01786 -0.01646 -0.01987 AFIX 3 H71A 2 0.314285 0.456003 -0.038490 11.00000 -1.50000 H71B 2 0.382655 0.552353 -0.059240 11.00000 -1.50000 H71C 2 0.388655 0.473863 0.027160 11.00000 -1.50000 AFIX 0 C72 1 0.193630 0.563784 0.021673 11.00000 0.06327 0.06047 = 0.06233 -0.01396 -0.01070 -0.01439 C73 1 -0.009988 0.656869 0.000148 11.00000 0.10988 0.05298 = 0.05992 -0.02203 0.00761 0.02303 AFIX 137 H73A 2 -0.021565 0.633343 0.060070 11.00000 -1.50000 H73B 2 -0.086746 0.644508 -0.018798 11.00000 -1.50000 H73C 2 -0.006683 0.727214 -0.015811 11.00000 -1.50000 AFIX 0 C74 1 0.179183 0.601759 -0.122906 11.00000 0.10922 0.09923 = 0.08395 -0.02779 -0.01943 -0.02493 AFIX 3 H74A 2 0.261403 0.632659 -0.140616 11.00000 -1.50000 H74B 2 0.202943 0.533279 -0.125556 11.00000 -1.50000 H74C 2 0.113453 0.636199 -0.159076 11.00000 -1.50000 AFIX 0 C83 1 -0.575592 0.471439 0.568113 11.00000 0.10038 0.07417 = 0.07414 -0.02268 -0.03174 -0.00988 AFIX 3 H83A 2 -0.626382 0.533169 0.541103 11.00000 -1.50000 H83B 2 -0.639602 0.428919 0.604383 11.00000 -1.50000 H83C 2 -0.517362 0.484599 0.600483 11.00000 -1.50000 AFIX 0 C84 1 -0.488512 0.418644 0.502163 11.00000 0.07451 0.09160 = 0.10640 -0.01125 -0.04360 -0.02329 C85 1 -0.695860 0.426333 0.452330 11.00000 0.07631 0.07317 = 0.11542 -0.01846 -0.05142 -0.00180 AFIX 3 H85A 2 -0.749870 0.401342 0.506250 11.00000 -1.50000 H85B 2 -0.716530 0.497862 0.436670 11.00000 -1.50000 H85C 2 -0.718160 0.399792 0.411440 11.00000 -1.50000 AFIX 0 C86 1 -0.472558 0.348566 0.387864 11.00000 0.09892 0.09472 = 0.04223 -0.01952 -0.00987 -0.03641 AFIX 137 H86A 2 -0.457774 0.398298 0.335891 11.00000 -1.50000 H86B 2 -0.522475 0.300852 0.381633 11.00000 -1.50000 H86C 2 -0.384495 0.315229 0.402889 11.00000 -1.50000 AFIX 0 CL1 3 -0.470528 0.641973 0.346473 11.00000 0.01843 0.04079 = 0.03379 -0.00604 0.00335 -0.00926 CL2 3 0.914028 0.922641 0.012633 11.00000 0.01889 0.03441 = 0.05978 -0.00800 0.00295 -0.00485 DY1 4 0.219322 0.914568 0.179689 11.00000 0.01886 0.02095 = 0.02556 -0.00898 0.00126 -0.00377 DY2 4 0.227159 0.641721 0.181021 11.00000 0.01756 0.02229 = 0.02107 -0.00849 0.00148 -0.00353 F1 5 -0.167973 1.386518 0.212670 11.00000 0.03636 0.02780 = 0.09672 -0.03161 -0.01359 0.00118 F2 5 0.617646 0.178300 0.138247 11.00000 0.03587 0.03084 = 0.09098 -0.03353 -0.01202 0.00043 N1 6 -0.030054 0.964554 0.205310 11.00000 0.02582 0.01954 = 0.03135 -0.00932 -0.00657 -0.00256 N2 6 -0.111666 0.890625 0.227921 11.00000 0.01784 0.02687 = 0.03566 -0.00775 0.00032 -0.00289 N3 6 -0.028597 0.639460 0.228792 11.00000 0.02163 0.02124 = 0.02707 -0.00915 0.00012 -0.00678 N4 6 0.477965 0.596248 0.154710 11.00000 0.02141 0.02387 = 0.02134 -0.00930 0.00339 -0.00670 N5 6 0.559262 0.670840 0.130411 11.00000 0.02163 0.02126 = 0.02492 -0.00609 0.00040 -0.00680 N6 6 0.469389 0.927483 0.119513 11.00000 0.02402 0.02781 = 0.03952 -0.01924 0.00295 -0.00564 N7 6 0.404781 1.012726 0.352711 11.00000 0.09087 0.09196 = 0.09127 -0.02335 -0.01642 -0.01514 N8 6 0.115934 0.605839 -0.036903 11.00000 0.10255 0.10138 = 0.10224 -0.02558 -0.01890 -0.01721 N11 6 -0.553358 0.396374 0.453780 11.00000 0.08072 0.06907 = 0.08209 0.00515 -0.02815 -0.02907 O1 7 0.181741 1.073318 0.128790 11.00000 0.02961 0.02571 = 0.03698 -0.00499 0.00141 -0.00416 O1W 7 -0.199476 1.040263 0.414755 11.00000 0.08475 0.08770 = 0.07473 -0.02610 0.00229 -0.01090 AFIX 3 H1WA 2 -0.192316 1.084233 0.438415 11.00000 -1.50000 H1WB 2 -0.182026 1.062783 0.361695 11.00000 -1.50000 AFIX 0 O2 7 0.088231 0.795689 0.180158 11.00000 0.01888 0.02242 = 0.02505 -0.01051 0.00178 -0.00446 O2W 7 -0.270638 0.847462 0.500448 11.00000 0.09045 0.07912 = 0.11139 -0.00749 0.04210 0.01069 AFIX 3 H2WA 2 -0.249308 0.905052 0.475008 11.00000 -1.50000 H2WB 2 -0.202708 0.806972 0.482398 11.00000 -1.50000 AFIX 0 O3 7 0.276234 0.483761 0.240468 11.00000 0.02459 0.02294 = 0.03305 -0.00904 0.00206 -0.00340 O4 7 0.358332 0.763055 0.179790 11.00000 0.01566 0.02460 = 0.02511 -0.01058 0.00057 0.00021 O5 7 0.243870 0.915175 0.039443 11.00000 0.03595 0.02643 = 0.02426 -0.00206 -0.00049 -0.00879 O6 7 0.274067 0.732799 0.043966 11.00000 0.02494 0.02954 = 0.02503 -0.01275 0.00309 -0.00687 O7 7 0.212775 0.852428 -0.080011 11.00000 0.03936 0.04006 = 0.01178 -0.00759 -0.00238 -0.01143 O8 7 0.445504 0.841819 -0.046578 11.00000 0.03094 0.04059 = 0.02481 -0.01387 0.00236 -0.01638 O9 7 0.155690 0.827732 0.318041 11.00000 0.02515 0.03040 = 0.02249 -0.01217 0.00423 -0.00619 O10 7 0.191034 0.646796 0.318224 11.00000 0.02496 0.02967 = 0.01721 -0.01246 0.00231 -0.00560 O11 7 0.002314 0.719894 0.417947 11.00000 0.01820 0.03500 = 0.02261 -0.00958 0.00351 -0.00512 O12 7 0.245596 0.690469 0.433150 11.00000 0.01730 0.04283 = 0.03068 -0.01092 -0.00277 -0.00523 O13 7 0.307876 0.978479 0.265993 11.00000 0.05683 0.05724 = 0.03606 -0.01951 -0.00276 -0.03493 O14 7 0.168174 0.561768 0.093332 11.00000 0.04228 0.03431 = 0.02688 -0.01470 -0.00437 -0.00910 O17 7 -0.363777 0.394835 0.500534 11.00000 0.11158 0.11725 = 0.11743 -0.02915 -0.02500 -0.02074 P1 8 0.288799 0.833701 -0.002476 11.00000 0.02492 0.03355 = 0.01845 -0.00859 -0.00037 -0.01115 P2 8 0.152489 0.723495 0.363613 11.00000 0.02100 0.03183 = 0.01935 -0.00954 0.00266 -0.00612 C75 1 0.696191 1.057305 -0.184301 11.00000 0.17793 0.17829 = 0.17771 -0.04475 -0.03172 -0.02725 AFIX 3 H75A 2 0.723681 1.042905 -0.238371 11.00000 -1.50000 H75B 2 0.756841 1.015005 -0.147431 11.00000 -1.50000 H75C 2 0.602221 1.045545 -0.161491 11.00000 -1.50000 AFIX 0 C76 1 0.703485 1.168083 -0.188210 11.00000 0.11095 0.18974 = 0.26809 -0.06073 -0.14602 0.01817 C77 1 0.514248 1.242116 -0.264101 11.00000 0.20669 0.21105 = 0.20694 -0.04986 -0.03873 -0.03220 AFIX 3 H77A 2 0.558318 1.218816 -0.313171 11.00000 -1.50000 H77B 2 0.478648 1.311956 -0.280421 11.00000 -1.50000 H77C 2 0.439238 1.205846 -0.234551 11.00000 -1.50000 AFIX 0 C78 1 0.601382 1.328617 -0.190981 11.00000 0.21915 0.21589 = 0.22057 -0.05516 -0.03605 -0.03644 AFIX 3 H78A 2 0.504092 1.344496 -0.169581 11.00000 -1.50000 H78B 2 0.654182 1.322467 -0.148351 11.00000 -1.50000 H78C 2 0.629142 1.380747 -0.238991 11.00000 -1.50000 AFIX 0 C79 1 1.291391 1.163843 -0.071487 11.00000 0.06691 0.05991 = 0.05197 0.00289 -0.00785 -0.02075 AFIX 137 H79A 2 1.275974 1.134695 -0.112802 11.00000 -1.50000 H79B 2 1.279428 1.117453 -0.017447 11.00000 -1.50000 H79C 2 1.384173 1.179392 -0.085662 11.00000 -1.50000 AFIX 0 C80 1 1.187963 1.258709 -0.069192 11.00000 0.07762 0.11190 = 0.03050 -0.00265 -0.01761 -0.04709 C81 1 0.956915 1.334535 -0.040899 11.00000 0.07410 0.07072 = 0.03255 -0.00856 -0.01144 -0.00655 AFIX 137 H81A 2 0.901571 1.320833 0.014230 11.00000 -1.50000 H81B 2 0.898524 1.348071 -0.082015 11.00000 -1.50000 H81C 2 1.001003 1.391500 -0.048987 11.00000 -1.50000 AFIX 0 C82 1 1.007305 1.155541 -0.026022 11.00000 0.06213 0.08079 = 0.05733 -0.01484 -0.02109 -0.03315 AFIX 137 H82A 2 0.951553 1.155327 -0.065321 11.00000 -1.50000 H82B 2 0.952040 1.146381 0.029188 11.00000 -1.50000 H82C 2 1.084517 1.102288 -0.026520 11.00000 -1.50000 AFIX 0 N9 6 0.611869 1.236603 -0.208553 11.00000 0.13744 0.13776 = 0.13773 -0.03404 -0.02441 -0.02147 N10 6 1.058990 1.251291 -0.049585 11.00000 0.05305 0.08985 = 0.03624 -0.01869 -0.01021 -0.01473 O15 7 0.779070 1.170534 -0.147238 11.00000 0.14761 0.15043 = 0.15090 -0.03557 -0.03048 -0.02553 O16 7 1.230191 1.338277 -0.087795 11.00000 0.13724 0.04678 = 0.04618 0.01170 -0.03644 -0.04908 O3W 7 -0.015158 0.318650 0.395496 11.00000 0.25663 0.25611 = 0.25550 -0.06336 -0.04548 -0.03838 AFIX 3 H3WA 2 -0.059098 0.377450 0.393976 11.00000 -1.50000 H3WB 2 0.015472 0.312460 0.345636 11.00000 -1.50000 AFIX 0 O4W 7 0.066650 0.235222 0.479053 11.00000 0.26966 0.26729 = 0.26834 -0.06675 -0.04799 -0.03988 AFIX 3 H4WA 2 0.036030 0.241412 0.528933 11.00000 -1.50000 H4WB 2 0.110600 0.176422 0.480593 11.00000 -1.50000 AFIX 0 HKLF 4 REM exp_242_auto in P1 #1 REM wR2 = 0.1314, GooF = S = 1.028, Restrained GooF = 1.035 for all data REM R1 = 0.0473 for 13138 Fo > 4sig(Fo) and 0.0482 for all 13502 data REM 1143 parameters refined using 169 restraints END WGHT 0.0894 7.7447 REM Highest difference peak 1.698, deepest hole -0.808, 1-sigma level 0.123 Q1 1 0.2344 0.5596 -0.0400 11.00000 0.05 1.70 Q2 1 -0.0460 0.1957 0.5259 11.00000 0.05 1.42 Q3 1 0.2124 0.9975 0.4011 11.00000 0.05 1.30 Q4 1 -0.1603 0.9361 0.4266 11.00000 0.05 1.27 Q5 1 0.6075 0.6237 -0.0630 11.00000 0.05 0.88 Q6 1 -0.0031 0.1113 0.5785 11.00000 0.05 0.86 Q7 1 0.4441 1.4430 -0.2215 11.00000 0.05 0.85 Q8 1 0.2937 0.4171 0.0122 11.00000 0.05 0.83 Q9 1 -0.1815 1.1626 0.4630 11.00000 0.05 0.82 Q10 1 0.2301 0.9379 0.1168 11.00000 0.05 0.80 Q11 1 -0.3213 0.9042 0.4313 11.00000 0.05 0.80 Q12 1 0.4902 0.9165 0.3868 11.00000 0.05 0.78 Q13 1 -0.1360 1.1934 0.4767 11.00000 0.05 0.76 Q14 1 0.1609 0.2275 0.4796 11.00000 0.05 0.72 Q15 1 0.2388 0.6624 0.1265 11.00000 0.05 0.71 Q16 1 0.2084 0.8978 0.2381 11.00000 0.05 0.71 Q17 1 -0.3235 0.7967 0.4609 11.00000 0.05 0.70 Q18 1 0.5872 1.0653 0.3590 11.00000 0.05 0.69 Q19 1 0.5835 0.9513 0.3900 11.00000 0.05 0.67 Q20 1 0.1325 0.5960 0.0229 11.00000 0.05 0.66 ; _shelx_res_checksum 79768 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.718 _oxdiff_exptl_absorpt_empirical_full_min 0.680 loop_ _space_group_symop_operation_xyz '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 0.0940(12) 1.1474(9) 0.1501(7) 0.027(2) Uani 1 1 d . . . . . C2 C 0.1356(12) 1.2402(8) 0.1288(7) 0.026(2) Uani 1 1 d . . . . . H2 H 0.225106 1.247960 0.099899 0.032 Uiso 1 1 calc R U . . . C3 C 0.0478(12) 1.3197(9) 0.1495(9) 0.035(3) Uani 1 1 d . . . . . H3 H 0.075726 1.382048 0.134901 0.042 Uiso 1 1 calc R U . . . C4 C -0.0817(13) 1.3062(10) 0.1920(9) 0.034(3) Uani 1 1 d . . . . . C5 C -0.1278(13) 1.2215(9) 0.2125(8) 0.032(3) Uani 1 1 d . . . . . H5 H -0.218131 1.216506 0.241175 0.038 Uiso 1 1 calc R U . . . C6 C -0.0401(11) 1.1373(8) 0.1909(7) 0.025(2) Uani 1 1 d . . . . . C7 C -0.0984(12) 1.0493(9) 0.2110(8) 0.028(3) Uani 1 1 d . . . . . H7 H -0.193859 1.053564 0.229768 0.033 Uiso 1 1 calc R U . . . C8 C -0.0401(10) 0.8089(9) 0.2135(7) 0.022(2) Uani 1 1 d . . . . . C9 C -0.1103(12) 0.7215(9) 0.2405(7) 0.024(2) Uani 1 1 d . . . . . C10 C -0.2457(11) 0.7260(8) 0.2757(7) 0.023(2) Uani 1 1 d . . . . . H10 H -0.300065 0.786170 0.282400 0.028 Uiso 1 1 calc R U . . . C11 C -0.3000(11) 0.6399(9) 0.3012(7) 0.027(3) Uani 1 1 d . . . . . C12 C -0.2211(12) 0.5529(9) 0.2896(7) 0.031(3) Uani 1 1 d . . . . . H12 H -0.258040 0.493747 0.305480 0.037 Uiso 1 1 calc R U . . . C13 C -0.0866(12) 0.5563(9) 0.2541(7) 0.028(3) Uani 1 1 d . . . . . H13 H -0.030522 0.496977 0.246583 0.034 Uiso 1 1 calc R U . . . C14 C 0.3595(12) 0.4117(8) 0.2164(7) 0.025(2) Uani 1 1 d . . . . . C15 C 0.3233(12) 0.3189(9) 0.2368(8) 0.033(3) Uani 1 1 d . . . . . H15 H 0.237869 0.308300 0.270824 0.039 Uiso 1 1 calc R U . . . C16 C 0.4059(13) 0.2419(10) 0.2098(8) 0.037(3) Uani 1 1 d . . . . . H16 H 0.375382 0.180659 0.222552 0.045 Uiso 1 1 calc R U . . . C17 C 0.5335(14) 0.2544(10) 0.1640(10) 0.041(3) Uani 1 1 d . . . . . C18 C 0.5789(12) 0.3443(9) 0.1450(8) 0.031(3) Uani 1 1 d . . . . . H18 H 0.668443 0.351599 0.115795 0.037 Uiso 1 1 calc R U . . . C19 C 0.4926(11) 0.4226(9) 0.1689(7) 0.027(3) Uani 1 1 d . . . . . C20 C 0.5476(12) 0.5133(9) 0.1481(8) 0.027(3) Uani 1 1 d . . . . . H20 H 0.642617 0.510921 0.128048 0.032 Uiso 1 1 calc R U . . . C21 C 0.4871(11) 0.7524(9) 0.1443(7) 0.024(2) Uani 1 1 d . . . . . C22 C 0.5534(10) 0.8405(9) 0.1154(7) 0.024(2) Uani 1 1 d . . . . . C23 C 0.6918(11) 0.8384(9) 0.0820(7) 0.026(2) Uani 1 1 d . . . . . H23 H 0.749034 0.778054 0.079130 0.032 Uiso 1 1 calc R U . . . C24 C 0.7433(11) 0.9234(9) 0.0538(8) 0.028(3) Uani 1 1 d . . . . . C25 C 0.6574(12) 1.0117(10) 0.0567(9) 0.039(3) Uani 1 1 d . . . . . H25 H 0.691642 1.072045 0.036495 0.047 Uiso 1 1 calc R U . . . C26 C 0.5209(12) 1.0091(9) 0.0897(9) 0.039(3) Uani 1 1 d . . . . . H26 H 0.461833 1.069166 0.090865 0.047 Uiso 1 1 calc R U . . . C27 C 0.2522(12) 0.9195(8) -0.1528(6) 0.034(2) Uani 1 1 d . . . . . C28 C 0.1577(13) 1.0054(8) -0.1743(6) 0.038(3) Uani 1 1 d . . . . . H28 H 0.072195 1.015209 -0.139510 0.046 Uiso 1 1 calc R U . . . C29 C 0.1907(15) 1.0738(11) -0.2454(9) 0.056(3) Uani 1 1 d . U . . . H29 H 0.127532 1.131510 -0.259745 0.068 Uiso 1 1 calc R U . . . C30 C 0.3141(15) 1.0608(11) -0.2972(9) 0.055(3) Uani 1 1 d . U . . . C31 C 0.353(2) 1.1334(15) -0.3702(12) 0.073(5) Uani 1 1 d . U . . . H31 H 0.291537 1.191634 -0.386284 0.088 Uiso 1 1 calc R U . . . C32 C 0.476(2) 1.1188(17) -0.4157(14) 0.095(6) Uani 1 1 d . U . . . H32 H 0.499519 1.166963 -0.464879 0.114 Uiso 1 1 calc R U . . . C33 C 0.571(2) 1.0375(15) -0.3947(12) 0.085(5) Uani 1 1 d . U . . . H33 H 0.657450 1.031941 -0.428953 0.102 Uiso 1 1 calc R U . . . C34 C 0.5423(18) 0.9632(12) -0.3248(7) 0.066(4) Uani 1 1 d . . . . . H34 H 0.609022 0.907763 -0.310215 0.079 Uiso 1 1 calc R U . . . C35 C 0.4123(15) 0.9723(10) -0.2762(7) 0.048(3) Uani 1 1 d . . . . . C36 C 0.3754(13) 0.8982(9) -0.2018(6) 0.036(3) Uani 1 1 d . . . . . C37 C 0.4670(11) 0.8063(9) -0.1766(6) 0.036(3) Uani 1 1 d . . . . . C38 C 0.5180(11) 0.7361(9) -0.2260(6) 0.038(3) Uani 1 1 d . . . . . C39 C 0.4716(14) 0.7484(11) -0.3006(8) 0.052(3) Uani 1 1 d . . . . . H39 H 0.406259 0.803267 -0.318608 0.062 Uiso 1 1 calc R U . . . C40 C 0.5213(17) 0.6811(13) -0.3466(9) 0.065(4) Uani 1 1 d . . . . . H40 H 0.489834 0.689274 -0.396246 0.078 Uiso 1 1 calc R U . . . C41 C 0.6187(16) 0.6000(12) -0.3204(9) 0.062(4) Uani 1 1 d . . . . . H41 H 0.653887 0.554978 -0.353597 0.074 Uiso 1 1 calc R U . . . C42 C 0.6639(14) 0.5843(12) -0.2481(9) 0.057(4) Uani 1 1 d . . . . . H42 H 0.730097 0.529254 -0.231665 0.069 Uiso 1 1 calc R U . . . C43 C 0.6105(12) 0.6517(9) -0.1976(7) 0.042(3) Uani 1 1 d . . . . . C44 C 0.6506(11) 0.6349(9) -0.1195(8) 0.046(3) Uani 1 1 d . . . . . H44 H 0.715833 0.579771 -0.101817 0.055 Uiso 1 1 calc R U . . . C45 C 0.5967(10) 0.6962(10) -0.0716(7) 0.042(3) Uani 1 1 d . . . . . H45 H 0.620961 0.684039 -0.019178 0.050 Uiso 1 1 calc R U . . . C46 C 0.5024(10) 0.7801(8) -0.1000(6) 0.032(2) Uani 1 1 d . . . . . C47 C -0.0178(9) 0.6386(8) 0.4825(6) 0.026(2) Uani 1 1 d . . . . . C48 C -0.0908(11) 0.5709(8) 0.4737(6) 0.033(2) Uani 1 1 d . . . . . H48 H -0.125141 0.581272 0.424584 0.039 Uiso 1 1 calc R U . . . C49 C -0.1119(12) 0.4898(9) 0.5368(7) 0.043(3) Uani 1 1 d . . . . . H49 H -0.165107 0.445636 0.532074 0.051 Uiso 1 1 calc R U . . . C50 C -0.0560(14) 0.4703(9) 0.6087(7) 0.044(3) Uani 1 1 d . . . . . C51 C -0.0699(17) 0.3831(10) 0.6711(7) 0.058(4) Uani 1 1 d . . . . . H51 H -0.122185 0.338250 0.666589 0.070 Uiso 1 1 calc R U . . . C52 C -0.0074(15) 0.3626(12) 0.7389(9) 0.060(4) Uani 1 1 d . U . . . H52 H -0.012607 0.302344 0.779190 0.072 Uiso 1 1 calc R U . . . C53 C 0.061(2) 0.4286(12) 0.7474(9) 0.071(5) Uani 1 1 d . . . . . H53 H 0.099496 0.415200 0.795369 0.086 Uiso 1 1 calc R U . . . C54 C 0.0764(14) 0.5181(10) 0.6864(7) 0.048(3) Uani 1 1 d . . . . . H54 H 0.127913 0.562163 0.692972 0.058 Uiso 1 1 calc R U . . . C55 C 0.0157(12) 0.5406(9) 0.6173(7) 0.039(3) Uani 1 1 d . . . . . C56 C 0.0298(11) 0.6294(8) 0.5535(7) 0.031(2) Uani 1 1 d . U . . . C57 C 0.0986(10) 0.7053(9) 0.5602(6) 0.029(2) Uani 1 1 d . . . . . C58 C 0.0582(12) 0.7562(9) 0.6241(6) 0.037(3) Uani 1 1 d . . . . . C59 C -0.0618(12) 0.7410(10) 0.6854(7) 0.041(3) Uani 1 1 d . . . . . H59 H -0.116853 0.696763 0.682942 0.049 Uiso 1 1 calc R U . . . C60 C -0.0991(13) 0.7879(10) 0.7469(7) 0.046(3) Uani 1 1 d . . . . . H60 H -0.179558 0.777072 0.786312 0.055 Uiso 1 1 calc R U . . . C61 C -0.0156(17) 0.8536(12) 0.7516(8) 0.062(4) Uani 1 1 d . . . . . H61 H -0.037624 0.883717 0.796141 0.074 Uiso 1 1 calc R U . . . C62 C 0.0947(15) 0.8728(11) 0.6926(8) 0.054(3) Uani 1 1 d . . . . . H62 H 0.147486 0.918609 0.694758 0.065 Uiso 1 1 calc R U . . . C63 C 0.1328(13) 0.8249(10) 0.6271(7) 0.045(3) Uani 1 1 d . . . . . C64 C 0.2463(13) 0.8492(11) 0.5630(7) 0.051(3) Uani 1 1 d . . . . . H64 H 0.297671 0.896008 0.564938 0.061 Uiso 1 1 calc R U . . . C65 C 0.2803(12) 0.8061(10) 0.5004(7) 0.045(3) Uani 1 1 d . . . . . H65 H 0.354710 0.823063 0.457677 0.054 Uiso 1 1 calc R U . . . C66 C 0.2058(10) 0.7358(9) 0.4982(6) 0.034(2) Uani 1 1 d . . . . . C67 C 0.2963(18) 1.0060(14) 0.3233(12) 0.076(4) Uani 1 1 d D U . . . C68 C 0.165(3) 1.068(2) 0.3634(18) 0.136(10) Uani 1 1 d D U . . . H68A H 0.166268 1.137739 0.337261 0.203 Uiso 1 1 calc R U . . . H68B H 0.164826 1.055866 0.422296 0.203 Uiso 1 1 calc R U . . . H68C H 0.083398 1.049005 0.355534 0.203 Uiso 1 1 calc R U . . . C69 C 0.539(2) 0.9701(18) 0.3168(14) 0.103(6) Uani 1 1 d . U . . . H69A H 0.609209 0.994608 0.332639 0.154 Uiso 1 1 calc R U . . . H69B H 0.548647 0.988388 0.256776 0.154 Uiso 1 1 calc R U . . . H69C H 0.550096 0.898784 0.336676 0.154 Uiso 1 1 calc R U . . . C70 C 0.396(3) 1.062(2) 0.4194(16) 0.127(9) Uani 1 1 d . U . . . H70A H 0.477670 1.092555 0.409347 0.191 Uiso 1 1 calc R U . . . H70B H 0.390674 1.013385 0.472468 0.191 Uiso 1 1 calc R U . . . H70C H 0.315163 1.111987 0.420129 0.191 Uiso 1 1 calc R U . . . C71 C 0.3332(14) 0.5056(12) -0.0156(9) 0.062(4) Uani 1 1 d D U . . . H71A H 0.314285 0.456003 -0.038490 0.093 Uiso 1 1 d R U . . . H71B H 0.382655 0.552353 -0.059240 0.093 Uiso 1 1 d R U . . . H71C H 0.388655 0.473863 0.027160 0.093 Uiso 1 1 d R U . . . C72 C 0.1936(14) 0.5638(11) 0.0217(9) 0.062(3) Uani 1 1 d D U . . . C73 C -0.0100(19) 0.6569(12) 0.0001(10) 0.082(6) Uani 1 1 d D . . . . H73A H -0.021565 0.633343 0.060070 0.123 Uiso 1 1 calc R U . . . H73B H -0.086746 0.644508 -0.018798 0.123 Uiso 1 1 calc R U . . . H73C H -0.006683 0.727214 -0.015811 0.123 Uiso 1 1 calc R U . . . C74 C 0.179(2) 0.6018(17) -0.1229(12) 0.095(6) Uani 1 1 d . U . . . H74A H 0.261403 0.632659 -0.140616 0.142 Uiso 1 1 d R U . . . H74B H 0.202943 0.533279 -0.125556 0.142 Uiso 1 1 d R U . . . H74C H 0.113453 0.636199 -0.159076 0.142 Uiso 1 1 d R U . . . C83 C -0.576(2) 0.4714(14) 0.5681(11) 0.080(5) Uani 1 1 d . . . . . H83A H -0.626382 0.533169 0.541103 0.120 Uiso 1 1 d R U . . . H83B H -0.639602 0.428919 0.604383 0.120 Uiso 1 1 d R U . . . H83C H -0.517362 0.484599 0.600483 0.120 Uiso 1 1 d R U . . . C84 C -0.489(2) 0.4186(15) 0.5022(13) 0.088(6) Uani 1 1 d . . . . . C85 C -0.6959(19) 0.4263(14) 0.4523(14) 0.085(5) Uani 1 1 d . . . . . H85A H -0.749870 0.401342 0.506250 0.128 Uiso 1 1 d R U . . . H85B H -0.716530 0.497862 0.436670 0.128 Uiso 1 1 d R U . . . H85C H -0.718160 0.399792 0.411440 0.128 Uiso 1 1 d R U . . . C86 C -0.473(2) 0.3486(14) 0.3879(9) 0.075(5) Uani 1 1 d . . . . . H86A H -0.457774 0.398298 0.335891 0.113 Uiso 1 1 calc R U . . . H86B H -0.522475 0.300852 0.381633 0.113 Uiso 1 1 calc R U . . . H86C H -0.384495 0.315229 0.402889 0.113 Uiso 1 1 calc R U . . . Cl1 Cl -0.4705(3) 0.6420(2) 0.34647(18) 0.0323(7) Uani 1 1 d . . . . . Cl2 Cl 0.9140(3) 0.9226(2) 0.0126(2) 0.0400(8) Uani 1 1 d . . . . . Dy1 Dy 0.21932(4) 0.91457(3) 0.17969(3) 0.02187(18) Uani 1 1 d . . . . . Dy2 Dy 0.22716(3) 0.64172(3) 0.18102(3) 0.02040(17) Uani 1 1 d . . . . . F1 F -0.1680(8) 1.3865(6) 0.2127(6) 0.051(2) Uani 1 1 d . . . . . F2 F 0.6176(8) 0.1783(6) 0.1382(6) 0.049(2) Uani 1 1 d . . . . . N1 N -0.0301(10) 0.9646(7) 0.2053(6) 0.025(2) Uani 1 1 d . . . . . N2 N -0.1117(9) 0.8906(7) 0.2279(6) 0.028(2) Uani 1 1 d . . . . . N3 N -0.0286(9) 0.6395(7) 0.2288(6) 0.023(2) Uani 1 1 d . . . . . N4 N 0.4780(9) 0.5962(7) 0.1547(5) 0.022(2) Uani 1 1 d . . . . . N5 N 0.5593(9) 0.6708(7) 0.1304(6) 0.023(2) Uani 1 1 d . . . . . N6 N 0.4694(10) 0.9275(8) 0.1195(6) 0.029(2) Uani 1 1 d . . . . . N7 N 0.4048(17) 1.0127(13) 0.3527(10) 0.091(4) Uani 1 1 d . U . . . N8 N 0.1159(16) 0.6058(13) -0.0369(10) 0.102(5) Uani 1 1 d D U . . . N11 N -0.5534(15) 0.3964(10) 0.4538(9) 0.077(4) Uani 1 1 d . . . . . O1 O 0.1817(8) 1.0733(6) 0.1288(5) 0.0326(19) Uani 1 1 d . . . . . O1W O -0.1995(12) 1.0403(9) 0.4148(8) 0.084(3) Uani 1 1 d . U . . . H1WA H -0.192316 1.084233 0.438415 0.126 Uiso 1 1 d R U . . . H1WB H -0.182026 1.062783 0.361695 0.126 Uiso 1 1 d R U . . . O2 O 0.0882(7) 0.7957(6) 0.1802(4) 0.0219(16) Uani 1 1 d . . . . . O2W O -0.2706(14) 0.8475(10) 0.5004(9) 0.111(5) Uani 1 1 d . . . . . H2WA H -0.249308 0.905052 0.475008 0.166 Uiso 1 1 d R U . . . H2WB H -0.202708 0.806972 0.482398 0.166 Uiso 1 1 d R U . . . O3 O 0.2762(8) 0.4838(6) 0.2405(5) 0.0277(17) Uani 1 1 d . . . . . O4 O 0.3583(7) 0.7631(6) 0.1798(4) 0.0221(16) Uani 1 1 d . . . . . O5 O 0.2439(8) 0.9152(6) 0.0394(5) 0.0300(19) Uani 1 1 d . . . . . O6 O 0.2741(8) 0.7328(6) 0.0440(5) 0.0261(17) Uani 1 1 d . . . . . O7 O 0.2128(9) 0.8524(6) -0.0800(4) 0.0297(19) Uani 1 1 d . . . . . O8 O 0.4455(8) 0.8418(6) -0.0466(5) 0.0305(18) Uani 1 1 d . . . . . O9 O 0.1557(8) 0.8277(6) 0.3180(5) 0.0259(17) Uani 1 1 d . . . . . O10 O 0.1910(7) 0.6468(6) 0.3182(4) 0.0233(17) Uani 1 1 d . . . . . O11 O 0.0023(7) 0.7199(6) 0.4179(4) 0.0258(17) Uani 1 1 d . . . . . O12 O 0.2456(8) 0.6905(7) 0.4332(5) 0.0301(19) Uani 1 1 d . . . . . O13 O 0.3079(10) 0.9785(8) 0.2660(6) 0.045(2) Uani 1 1 d . U . . . O14 O 0.1682(8) 0.5618(6) 0.0933(5) 0.0328(18) Uani 1 1 d . U . . . O17 O -0.3638(19) 0.3948(14) 0.5005(11) 0.114(5) Uani 1 1 d . U . . . P1 P 0.2888(3) 0.8337(2) -0.00248(17) 0.0248(7) Uani 1 1 d . . . . . P2 P 0.1525(3) 0.7235(2) 0.36361(17) 0.0241(7) Uani 1 1 d . . . . . C75 C 0.696(4) 1.057(3) -0.184(2) 0.178(14) Uani 1 1 d . U . . . H75A H 0.723681 1.042905 -0.238371 0.267 Uiso 1 1 d R U . . . H75B H 0.756841 1.015005 -0.147431 0.267 Uiso 1 1 d R U . . . H75C H 0.602221 1.045545 -0.161491 0.267 Uiso 1 1 d R U . . . C76 C 0.703(3) 1.168(3) -0.188(2) 0.177(16) Uani 1 1 d . . . . . C77 C 0.514(4) 1.242(3) -0.264(3) 0.208(17) Uani 1 1 d . U . . . H77A H 0.558318 1.218816 -0.313171 0.313 Uiso 1 1 d R U . . . H77B H 0.478648 1.311956 -0.280421 0.313 Uiso 1 1 d R U . . . H77C H 0.439238 1.205846 -0.234551 0.313 Uiso 1 1 d R U . . . C78 C 0.601(5) 1.329(3) -0.191(3) 0.218(19) Uani 1 1 d . U . . . H78A H 0.504092 1.344496 -0.169581 0.328 Uiso 1 1 d R U . . . H78B H 0.654182 1.322467 -0.148351 0.328 Uiso 1 1 d R U . . . H78C H 0.629142 1.380747 -0.238991 0.328 Uiso 1 1 d R U . . . C79 C 1.2914(16) 1.1638(11) -0.0715(9) 0.062(4) Uani 1 1 d . . . . . H79A H 1.275974 1.134695 -0.112802 0.093 Uiso 1 1 calc R U . . . H79B H 1.279428 1.117453 -0.017447 0.093 Uiso 1 1 calc R U . . . H79C H 1.384173 1.179392 -0.085662 0.093 Uiso 1 1 calc R U . . . C80 C 1.1880(17) 1.2587(14) -0.0692(8) 0.070(5) Uani 1 1 d . . . . . C81 C 0.9569(16) 1.3345(12) -0.0409(8) 0.060(4) Uani 1 1 d . . . . . H81A H 0.901571 1.320833 0.014230 0.091 Uiso 1 1 calc R U . . . H81B H 0.898524 1.348071 -0.082015 0.091 Uiso 1 1 calc R U . . . H81C H 1.001003 1.391500 -0.048987 0.091 Uiso 1 1 calc R U . . . C82 C 1.0073(16) 1.1555(13) -0.0260(9) 0.062(4) Uani 1 1 d . . . . . H82A H 0.951553 1.155327 -0.065321 0.093 Uiso 1 1 calc R U . . . H82B H 0.952040 1.146381 0.029188 0.093 Uiso 1 1 calc R U . . . H82C H 1.084517 1.102288 -0.026520 0.093 Uiso 1 1 calc R U . . . N9 N 0.612(3) 1.237(2) -0.2086(16) 0.138(8) Uani 1 1 d . U . . . N10 N 1.0590(12) 1.2513(10) -0.0496(6) 0.058(3) Uani 1 1 d . . . . . O15 O 0.779(2) 1.1705(18) -0.1472(15) 0.149(8) Uani 1 1 d . U . . . O16 O 1.2302(14) 1.3383(7) -0.0878(6) 0.073(3) Uani 1 1 d . . . . . O3W O -0.015(4) 0.319(3) 0.395(2) 0.256(15) Uani 1 1 d . U . . . H3WA H -0.059098 0.377450 0.393976 0.385 Uiso 1 1 d R U . . . H3WB H 0.015472 0.312460 0.345636 0.385 Uiso 1 1 d R U . . . O4W O 0.067(4) 0.235(3) 0.479(2) 0.269(16) Uani 1 1 d . U . . . H4WA H 0.036030 0.241412 0.528933 0.403 Uiso 1 1 d R U . . . H4WB H 0.110600 0.176422 0.480593 0.403 Uiso 1 1 d R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.029(6) 0.023(6) 0.029(6) -0.006(5) -0.009(4) 0.001(5) C2 0.028(6) 0.022(6) 0.030(6) -0.002(5) -0.008(4) -0.012(4) C3 0.032(6) 0.023(6) 0.057(8) -0.015(6) -0.018(6) -0.002(5) C4 0.030(6) 0.027(7) 0.053(8) -0.016(6) -0.019(6) 0.001(5) C5 0.028(6) 0.027(6) 0.050(7) -0.021(6) -0.013(5) 0.001(5) C6 0.022(5) 0.021(6) 0.030(6) -0.005(5) -0.005(4) -0.002(4) C7 0.021(6) 0.027(6) 0.035(6) -0.012(5) -0.003(5) -0.001(5) C8 0.016(5) 0.027(6) 0.027(6) -0.012(5) -0.003(4) -0.010(5) C9 0.033(6) 0.025(6) 0.017(5) -0.004(4) -0.006(4) -0.009(5) C10 0.018(5) 0.022(6) 0.030(6) -0.008(4) 0.001(4) -0.005(4) C11 0.017(5) 0.040(7) 0.024(5) -0.011(5) 0.001(4) -0.005(5) C12 0.027(6) 0.030(6) 0.037(6) -0.008(5) 0.000(5) -0.016(5) C13 0.027(6) 0.029(6) 0.031(6) -0.016(5) 0.001(4) -0.005(5) C14 0.031(6) 0.020(6) 0.025(5) -0.004(4) -0.009(4) -0.004(4) C15 0.025(6) 0.033(7) 0.039(6) -0.007(5) -0.008(5) -0.002(5) C16 0.040(7) 0.028(7) 0.048(8) -0.004(6) -0.016(6) -0.012(5) C17 0.036(7) 0.026(7) 0.062(9) -0.016(6) -0.014(6) 0.005(6) C18 0.024(6) 0.022(6) 0.047(7) -0.010(5) -0.008(5) -0.001(5) C19 0.026(6) 0.028(6) 0.030(6) -0.011(5) -0.008(5) -0.001(5) C20 0.022(6) 0.025(6) 0.034(6) -0.008(5) -0.006(5) 0.000(5) C21 0.017(5) 0.031(6) 0.022(5) -0.010(5) 0.000(4) 0.000(5) C22 0.011(5) 0.027(6) 0.034(6) -0.013(5) 0.000(4) 0.000(4) C23 0.019(5) 0.028(6) 0.033(6) -0.013(5) -0.005(4) 0.001(5) C24 0.020(5) 0.030(6) 0.037(6) -0.013(5) -0.002(5) -0.006(5) C25 0.027(6) 0.031(7) 0.058(8) -0.021(6) 0.007(5) -0.005(5) C26 0.027(6) 0.019(6) 0.071(9) -0.018(6) 0.002(6) -0.004(5) C27 0.052(7) 0.037(6) 0.019(5) -0.009(4) -0.004(4) -0.019(5) C28 0.059(7) 0.036(6) 0.026(5) -0.007(5) -0.016(5) -0.010(5) C29 0.058(4) 0.056(4) 0.056(4) -0.0141(16) -0.0109(15) -0.0090(15) C30 0.056(4) 0.055(4) 0.055(4) -0.0137(16) -0.0099(15) -0.0091(15) C31 0.074(5) 0.073(5) 0.073(5) -0.0182(18) -0.0130(16) -0.0116(16) C32 0.097(6) 0.095(6) 0.093(6) -0.023(3) -0.015(3) -0.016(3) C33 0.086(6) 0.085(6) 0.083(6) -0.020(3) -0.011(3) -0.016(3) C34 0.100(12) 0.074(10) 0.023(6) -0.007(6) 0.016(7) -0.048(9) C35 0.076(9) 0.054(8) 0.020(6) -0.006(5) -0.004(6) -0.033(7) C36 0.052(7) 0.047(7) 0.021(5) -0.014(5) -0.003(5) -0.027(6) C37 0.036(6) 0.052(7) 0.026(5) -0.018(5) 0.006(4) -0.023(5) C38 0.035(6) 0.057(7) 0.022(5) -0.013(5) 0.009(4) -0.021(5) C39 0.056(8) 0.067(9) 0.039(7) -0.027(6) 0.014(6) -0.027(7) C40 0.078(10) 0.083(11) 0.047(8) -0.047(8) 0.013(7) -0.027(9) C41 0.068(9) 0.081(11) 0.051(8) -0.050(8) 0.010(7) -0.022(8) C42 0.050(7) 0.075(10) 0.059(9) -0.045(8) 0.014(6) -0.023(7) C43 0.039(6) 0.053(7) 0.040(6) -0.028(6) 0.015(5) -0.019(5) C44 0.028(6) 0.046(7) 0.069(9) -0.030(6) 0.007(5) -0.014(5) C45 0.025(5) 0.075(9) 0.026(5) -0.017(5) 0.008(4) -0.017(5) C46 0.026(5) 0.042(6) 0.028(5) -0.011(5) 0.007(4) -0.016(4) C47 0.025(5) 0.036(6) 0.018(4) -0.012(4) 0.004(4) -0.002(4) C48 0.036(5) 0.034(6) 0.030(5) -0.014(5) -0.001(4) -0.007(5) C49 0.050(7) 0.044(7) 0.037(6) -0.019(5) 0.013(5) -0.023(5) C50 0.063(8) 0.039(6) 0.028(6) -0.011(5) 0.009(5) -0.018(6) C51 0.097(11) 0.044(7) 0.031(6) -0.011(6) 0.008(6) -0.021(7) C52 0.064(4) 0.058(4) 0.057(4) -0.013(3) -0.010(3) -0.010(3) C53 0.111(15) 0.056(9) 0.032(7) 0.001(7) -0.011(8) 0.003(9) C54 0.063(8) 0.049(7) 0.027(6) -0.006(5) -0.001(5) -0.012(6) C55 0.050(7) 0.039(7) 0.025(6) -0.011(5) 0.006(5) -0.007(5) C56 0.031(3) 0.031(3) 0.030(3) -0.0083(14) -0.0045(14) -0.0048(14) C57 0.027(5) 0.046(6) 0.017(5) -0.008(4) -0.002(4) -0.010(5) C58 0.042(6) 0.045(7) 0.026(5) -0.006(5) -0.003(5) -0.018(5) C59 0.046(6) 0.059(8) 0.026(5) -0.021(5) 0.007(5) -0.026(6) C60 0.054(7) 0.057(8) 0.036(6) -0.026(6) 0.006(5) -0.023(6) C61 0.086(11) 0.083(11) 0.034(7) -0.033(7) 0.005(7) -0.040(9) C62 0.069(9) 0.072(9) 0.036(7) -0.024(6) 0.004(6) -0.038(7) C63 0.050(7) 0.065(8) 0.031(6) -0.018(6) 0.001(5) -0.029(6) C64 0.056(7) 0.076(9) 0.033(6) -0.021(6) 0.004(5) -0.042(7) C65 0.035(6) 0.073(9) 0.033(6) -0.015(6) 0.004(5) -0.026(6) C66 0.027(5) 0.053(7) 0.024(5) -0.006(5) -0.005(4) -0.013(5) C67 0.074(6) 0.086(7) 0.072(6) -0.018(6) -0.013(6) -0.025(6) C68 0.135(10) 0.138(10) 0.134(10) -0.035(4) -0.024(3) -0.021(3) C69 0.101(7) 0.103(7) 0.103(7) -0.026(3) -0.018(3) -0.015(3) C70 0.129(9) 0.127(9) 0.126(9) -0.033(3) -0.023(3) -0.021(3) C71 0.066(6) 0.071(6) 0.057(5) -0.018(4) -0.016(4) -0.020(5) C72 0.063(4) 0.060(4) 0.062(4) -0.014(3) -0.011(3) -0.014(3) C73 0.110(14) 0.053(9) 0.060(9) -0.022(8) 0.008(9) 0.023(9) C74 0.109(8) 0.099(8) 0.084(7) -0.028(5) -0.019(5) -0.025(5) C83 0.100(13) 0.074(11) 0.074(11) -0.023(9) -0.032(10) -0.010(10) C84 0.075(11) 0.092(13) 0.106(15) -0.011(11) -0.044(11) -0.023(10) C85 0.076(11) 0.073(11) 0.115(15) -0.018(10) -0.051(11) -0.002(9) C86 0.099(13) 0.095(13) 0.042(8) -0.020(8) -0.010(8) -0.036(11) Cl1 0.0184(13) 0.0408(17) 0.0338(15) -0.0060(13) 0.0033(11) -0.0093(12) Cl2 0.0189(14) 0.0344(17) 0.060(2) -0.0080(15) 0.0029(13) -0.0049(12) Dy1 0.0189(3) 0.0210(4) 0.0256(3) -0.0090(3) 0.0013(3) -0.0038(3) Dy2 0.0176(3) 0.0223(4) 0.0211(3) -0.0085(3) 0.0015(2) -0.0035(3) F1 0.036(4) 0.028(4) 0.097(7) -0.032(4) -0.014(4) 0.001(3) F2 0.036(4) 0.031(4) 0.091(6) -0.034(4) -0.012(4) 0.000(3) N1 0.026(5) 0.020(5) 0.031(5) -0.009(4) -0.007(4) -0.003(4) N2 0.018(4) 0.027(5) 0.036(5) -0.008(4) 0.000(4) -0.003(4) N3 0.022(4) 0.021(5) 0.027(5) -0.009(4) 0.000(4) -0.007(4) N4 0.021(4) 0.024(5) 0.021(4) -0.009(4) 0.003(4) -0.007(4) N5 0.022(4) 0.021(5) 0.025(5) -0.006(4) 0.000(4) -0.007(4) N6 0.024(5) 0.028(5) 0.040(5) -0.019(4) 0.003(4) -0.006(4) N7 0.091(4) 0.092(4) 0.091(4) -0.023(3) -0.016(3) -0.015(3) N8 0.103(6) 0.101(6) 0.102(6) -0.026(3) -0.019(3) -0.017(3) N11 0.081(9) 0.069(9) 0.082(10) 0.005(7) -0.028(8) -0.029(7) O1 0.030(4) 0.026(4) 0.037(4) -0.005(3) 0.001(3) -0.004(3) O1W 0.085(5) 0.088(5) 0.075(5) -0.026(4) 0.002(4) -0.011(4) O2 0.019(4) 0.022(4) 0.025(4) -0.011(3) 0.002(3) -0.004(3) O2W 0.090(9) 0.079(8) 0.111(11) -0.007(7) 0.042(8) 0.011(7) O3 0.025(4) 0.023(4) 0.033(4) -0.009(3) 0.002(3) -0.003(3) O4 0.016(3) 0.025(4) 0.025(4) -0.011(3) 0.001(3) 0.000(3) O5 0.036(4) 0.026(4) 0.024(4) -0.002(3) 0.000(3) -0.009(3) O6 0.025(4) 0.030(4) 0.025(4) -0.013(3) 0.003(3) -0.007(3) O7 0.039(4) 0.040(5) 0.012(3) -0.008(3) -0.002(3) -0.011(4) O8 0.031(4) 0.041(5) 0.025(4) -0.014(3) 0.002(3) -0.016(3) O9 0.025(4) 0.030(4) 0.022(4) -0.012(3) 0.004(3) -0.006(3) O10 0.025(4) 0.030(4) 0.017(4) -0.012(3) 0.002(3) -0.006(3) O11 0.018(4) 0.035(4) 0.023(4) -0.010(3) 0.004(3) -0.005(3) O12 0.017(3) 0.043(5) 0.031(4) -0.011(4) -0.003(3) -0.005(3) O13 0.057(5) 0.057(5) 0.036(4) -0.020(4) -0.003(4) -0.035(4) O14 0.042(4) 0.034(4) 0.027(4) -0.015(3) -0.004(3) -0.009(3) O17 0.112(6) 0.117(6) 0.117(6) -0.029(3) -0.025(3) -0.021(3) P1 0.0249(15) 0.0336(17) 0.0184(14) -0.0086(12) -0.0004(11) -0.0111(13) P2 0.0210(14) 0.0318(17) 0.0193(14) -0.0095(12) 0.0027(11) -0.0061(12) C75 0.178(14) 0.178(14) 0.178(14) -0.045(4) -0.032(4) -0.027(4) C76 0.11(2) 0.19(3) 0.27(4) -0.06(3) -0.15(3) 0.02(2) C77 0.207(18) 0.211(18) 0.207(18) -0.050(7) -0.039(6) -0.032(6) C78 0.22(2) 0.22(2) 0.22(2) -0.055(7) -0.036(7) -0.036(6) C79 0.067(9) 0.060(9) 0.052(8) 0.003(7) -0.008(7) -0.021(7) C80 0.078(11) 0.112(14) 0.030(7) -0.003(7) -0.018(7) -0.047(10) C81 0.074(9) 0.071(10) 0.033(7) -0.009(6) -0.011(6) -0.007(8) C82 0.062(9) 0.081(11) 0.057(9) -0.015(8) -0.021(7) -0.033(8) N9 0.137(8) 0.138(8) 0.138(8) -0.034(2) -0.0244(19) -0.0215(18) N10 0.053(7) 0.090(9) 0.036(6) -0.019(6) -0.010(5) -0.015(6) O15 0.148(8) 0.150(8) 0.151(8) -0.036(3) -0.030(3) -0.026(3) O16 0.137(10) 0.047(5) 0.046(5) 0.012(4) -0.036(6) -0.049(6) O3W 0.257(15) 0.256(15) 0.255(15) -0.063(5) -0.045(4) -0.038(4) O4W 0.270(16) 0.267(16) 0.268(16) -0.067(5) -0.048(4) -0.040(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 '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 C6 C1 C2 119.0(11) . . ? O1 C1 C2 118.8(11) . . ? O1 C1 C6 122.2(11) . . ? C1 C2 H2 119.5 . . ? C3 C2 C1 120.9(11) . . ? C3 C2 H2 119.5 . . ? C2 C3 H3 120.8 . . ? C2 C3 C4 118.3(12) . . ? C4 C3 H3 120.8 . . ? C3 C4 F1 117.5(12) . . ? C5 C4 C3 123.7(13) . . ? C5 C4 F1 118.8(12) . . ? C4 C5 H5 120.2 . . ? C4 C5 C6 119.6(12) . . ? C6 C5 H5 120.2 . . ? C1 C6 C5 118.3(11) . . ? C1 C6 C7 124.8(11) . . ? C7 C6 C5 116.9(11) . . ? C6 C7 H7 117.7 . . ? N1 C7 C6 124.6(11) . . ? N1 C7 H7 117.7 . . ? N2 C8 C9 117.0(10) . . ? O2 C8 C9 116.6(10) . . ? O2 C8 N2 126.4(10) . . ? C10 C9 C8 122.3(11) . . ? N3 C9 C8 113.6(10) . . ? N3 C9 C10 124.1(11) . . ? C9 C10 H10 121.2 . . ? C9 C10 C11 117.7(11) . . ? C11 C10 H10 121.2 . . ? C10 C11 Cl1 119.3(9) . . ? C12 C11 C10 120.9(10) . . ? C12 C11 Cl1 119.8(10) . . ? C11 C12 H12 121.6 . . ? C13 C12 C11 116.8(11) . . ? C13 C12 H12 121.6 . . ? C12 C13 H13 117.9 . . ? N3 C13 C12 124.1(11) . . ? N3 C13 H13 117.9 . . ? C15 C14 C19 116.5(11) . . ? O3 C14 C15 121.0(11) . . ? O3 C14 C19 122.5(10) . . ? C14 C15 H15 118.6 . . ? C16 C15 C14 122.8(12) . . ? C16 C15 H15 118.6 . . ? C15 C16 H16 120.3 . . ? C15 C16 C17 119.5(12) . . ? C17 C16 H16 120.3 . . ? C16 C17 C18 120.6(13) . . ? F2 C17 C16 120.2(13) . . ? F2 C17 C18 119.2(12) . . ? C17 C18 H18 120.2 . . ? C19 C18 C17 119.5(12) . . ? C19 C18 H18 120.2 . . ? C14 C19 C20 122.5(11) . . ? C18 C19 C14 121.0(11) . . ? C18 C19 C20 116.4(11) . . ? C19 C20 H20 117.5 . . ? N4 C20 C19 125.0(11) . . ? N4 C20 H20 117.5 . . ? N5 C21 C22 117.6(10) . . ? N5 C21 O4 125.2(11) . . ? O4 C21 C22 117.2(10) . . ? C23 C22 C21 123.1(10) . . ? N6 C22 C21 115.9(9) . . ? N6 C22 C23 120.9(11) . . ? C22 C23 H23 120.4 . . ? C24 C23 C22 119.2(11) . . ? C24 C23 H23 120.4 . . ? C23 C24 C25 119.8(11) . . ? C23 C24 Cl2 120.0(9) . . ? C25 C24 Cl2 120.1(10) . . ? C24 C25 H25 120.9 . . ? C26 C25 C24 118.3(12) . . ? C26 C25 H25 120.9 . . ? C25 C26 H26 118.5 . . ? N6 C26 C25 123.0(12) . . ? N6 C26 H26 118.5 . . ? C36 C27 C28 123.6(10) . . ? C36 C27 O7 119.6(10) . . ? O7 C27 C28 116.7(10) . . ? C27 C28 H28 120.3 . . ? C29 C28 C27 119.3(12) . . ? C29 C28 H28 120.3 . . ? C28 C29 H29 119.3 . . ? C28 C29 C30 121.3(14) . . ? C30 C29 H29 119.3 . . ? C29 C30 C31 122.2(15) . . ? C29 C30 C35 120.0(13) . . ? C31 C30 C35 117.7(14) . . ? C30 C31 H31 120.3 . . ? C32 C31 C30 119(2) . . ? C32 C31 H31 120.3 . . ? C31 C32 H32 118.5 . . ? C31 C32 C33 123(2) . . ? C33 C32 H32 118.5 . . ? C32 C33 H33 119.2 . . ? C32 C33 C34 122(2) . . ? C34 C33 H33 119.2 . . ? C33 C34 H34 121.0 . . ? C33 C34 C35 118.1(17) . . ? C35 C34 H34 121.0 . . ? C34 C35 C30 119.9(12) . . ? C34 C35 C36 121.4(14) . . ? C36 C35 C30 118.6(12) . . ? C27 C36 C35 117.0(12) . . ? C27 C36 C37 120.7(10) . . ? C35 C36 C37 122.2(11) . . ? C38 C37 C36 123.9(10) . . ? C46 C37 C36 119.9(10) . . ? C46 C37 C38 116.1(11) . . ? C39 C38 C37 120.9(12) . . ? C43 C38 C37 119.4(10) . . ? C43 C38 C39 119.5(11) . . ? C38 C39 H39 120.0 . . ? C40 C39 C38 120.1(15) . . ? C40 C39 H39 120.0 . . ? C39 C40 H40 119.9 . . ? C39 C40 C41 120.2(15) . . ? C41 C40 H40 119.9 . . ? C40 C41 H41 119.2 . . ? C42 C41 C40 121.6(13) . . ? C42 C41 H41 119.2 . . ? C41 C42 H42 120.3 . . ? C41 C42 C43 119.4(15) . . ? C43 C42 H42 120.3 . . ? C38 C43 C42 119.1(12) . . ? C38 C43 C44 120.1(10) . . ? C42 C43 C44 120.9(13) . . ? C43 C44 H44 119.8 . . ? C45 C44 C43 120.4(12) . . ? C45 C44 H44 119.8 . . ? C44 C45 H45 120.5 . . ? C44 C45 C46 119.1(11) . . ? C46 C45 H45 120.5 . . ? C37 C46 C45 124.4(10) . . ? C37 C46 O8 118.4(10) . . ? O8 C46 C45 117.2(9) . . ? C56 C47 C48 123.0(9) . . ? C56 C47 O11 118.8(9) . . ? O11 C47 C48 118.2(9) . . ? C47 C48 H48 120.4 . . ? C49 C48 C47 119.2(10) . . ? C49 C48 H48 120.4 . . ? C48 C49 H49 119.3 . . ? C48 C49 C50 121.4(11) . . ? C50 C49 H49 119.3 . . ? C49 C50 C51 121.2(12) . . ? C49 C50 C55 118.6(10) . . ? C51 C50 C55 120.2(12) . . ? C50 C51 H51 119.9 . . ? C52 C51 C50 120.3(14) . . ? C52 C51 H51 119.9 . . ? C51 C52 H52 120.1 . . ? C53 C52 C51 119.8(14) . . ? C53 C52 H52 120.1 . . ? C52 C53 H53 119.1 . . ? C52 C53 C54 121.8(15) . . ? C54 C53 H53 119.1 . . ? C53 C54 H54 120.1 . . ? C55 C54 C53 119.8(14) . . ? C55 C54 H54 120.1 . . ? C50 C55 C56 120.1(11) . . ? C54 C55 C50 118.0(11) . . ? C54 C55 C56 121.9(12) . . ? C47 C56 C55 117.3(11) . . ? C47 C56 C57 120.2(9) . . ? C55 C56 C57 122.4(10) . . ? C58 C57 C56 124.6(9) . . ? C66 C57 C56 118.8(10) . . ? C66 C57 C58 116.5(10) . . ? C57 C58 C59 122.0(10) . . ? C63 C58 C57 120.5(10) . . ? C63 C58 C59 117.5(11) . . ? C58 C59 H59 119.0 . . ? C60 C59 C58 122.1(11) . . ? C60 C59 H59 119.0 . . ? C59 C60 H60 120.4 . . ? C59 C60 C61 119.2(11) . . ? C61 C60 H60 120.4 . . ? C60 C61 H61 120.0 . . ? C62 C61 C60 120.0(12) . . ? C62 C61 H61 120.0 . . ? C61 C62 H62 119.6 . . ? C61 C62 C63 120.8(12) . . ? C63 C62 H62 119.6 . . ? C58 C63 C62 120.2(11) . . ? C58 C63 C64 119.7(11) . . ? C62 C63 C64 120.2(11) . . ? C63 C64 H64 119.8 . . ? C65 C64 C63 120.3(11) . . ? C65 C64 H64 119.8 . . ? C64 C65 H65 120.1 . . ? C64 C65 C66 119.8(10) . . ? C66 C65 H65 120.1 . . ? C57 C66 C65 122.9(11) . . ? C57 C66 O12 118.5(10) . . ? O12 C66 C65 118.5(9) . . ? N7 C67 C68 108.9(19) . . ? O13 C67 C68 126.8(19) . . ? O13 C67 N7 122.1(17) . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68B 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? H69A C69 H69B 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? N7 C69 H69A 109.5 . . ? N7 C69 H69B 109.5 . . ? N7 C69 H69C 109.5 . . ? H70A C70 H70B 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? N7 C70 H70A 109.5 . . ? N7 C70 H70B 109.5 . . ? N7 C70 H70C 109.5 . . ? H71A C71 H71B 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.4 . . ? C72 C71 H71A 109.8 . . ? C72 C71 H71B 108.2 . . ? C72 C71 H71C 110.4 . . ? N8 C72 C71 110.3(13) . . ? O14 C72 C71 120.1(12) . . ? O14 C72 N8 129.4(14) . . ? H73A C73 H73B 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? N8 C73 H73A 109.5 . . ? N8 C73 H73B 109.5 . . ? N8 C73 H73C 109.5 . . ? H74A C74 H74B 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? N8 C74 H74A 110.4 . . ? N8 C74 H74B 109.1 . . ? N8 C74 H74C 108.9 . . ? H83A C83 H83B 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C84 C83 H83A 109.6 . . ? C84 C83 H83B 108.3 . . ? C84 C83 H83C 110.6 . . ? N11 C84 C83 117.4(17) . . ? O17 C84 C83 119.2(18) . . ? O17 C84 N11 123(2) . . ? H85A C85 H85B 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? N11 C85 H85A 110.7 . . ? N11 C85 H85B 109.9 . . ? N11 C85 H85C 107.7 . . ? H86A C86 H86B 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? N11 C86 H86A 109.5 . . ? N11 C86 H86B 109.5 . . ? N11 C86 H86C 109.5 . . ? N1 Dy1 Dy2 98.5(2) . . ? N1 Dy1 N6 158.6(3) . . ? N6 Dy1 Dy2 98.6(2) . . ? O1 Dy1 Dy2 154.3(2) . . ? O1 Dy1 N1 73.5(3) . . ? O1 Dy1 N6 85.6(3) . . ? O1 Dy1 O2 128.2(3) . . ? O1 Dy1 O4 149.6(3) . . ? O1 Dy1 O5 81.8(3) . . ? O1 Dy1 O9 127.1(3) . . ? O1 Dy1 O13 76.0(3) . . ? O2 Dy1 Dy2 34.44(18) . . ? O2 Dy1 N1 64.6(3) . . ? O2 Dy1 N6 129.6(3) . . ? O4 Dy1 Dy2 35.07(18) . . ? O4 Dy1 N1 132.9(3) . . ? O4 Dy1 N6 66.2(3) . . ? O4 Dy1 O2 69.5(2) . . ? O4 Dy1 O5 80.1(3) . . ? O4 Dy1 O9 79.4(3) . . ? O4 Dy1 O13 103.8(3) . . ? O5 Dy1 Dy2 75.0(2) . . ? O5 Dy1 N1 97.3(3) . . ? O5 Dy1 N6 74.9(3) . . ? O5 Dy1 O2 75.1(3) . . ? O9 Dy1 Dy2 72.4(2) . . ? O9 Dy1 N1 77.5(3) . . ? O9 Dy1 N6 120.1(3) . . ? O9 Dy1 O2 72.2(3) . . ? O9 Dy1 O5 145.8(3) . . ? O9 Dy1 O13 71.2(3) . . ? O13 Dy1 Dy2 129.4(3) . . ? O13 Dy1 N1 106.6(3) . . ? O13 Dy1 N6 71.6(3) . . ? O13 Dy1 O2 143.4(3) . . ? O13 Dy1 O5 140.8(3) . . ? N3 Dy2 Dy1 96.7(2) . . ? N4 Dy2 Dy1 96.9(2) . . ? N4 Dy2 N3 164.4(3) . . ? O2 Dy2 Dy1 34.64(18) . . ? O2 Dy2 N3 63.8(3) . . ? O2 Dy2 N4 130.9(3) . . ? O2 Dy2 O4 68.6(2) . . ? O2 Dy2 O14 111.8(3) . . ? O3 Dy2 Dy1 149.0(2) . . ? O3 Dy2 N3 92.0(3) . . ? O3 Dy2 N4 72.3(3) . . ? O3 Dy2 O2 150.0(3) . . ? O3 Dy2 O4 123.7(3) . . ? O3 Dy2 O6 132.3(3) . . ? O3 Dy2 O10 79.7(3) . . ? O3 Dy2 O14 76.0(3) . . ? O4 Dy2 Dy1 33.99(17) . . ? O4 Dy2 N3 128.8(3) . . ? O4 Dy2 N4 63.5(3) . . ? O6 Dy2 Dy1 71.4(2) . . ? O6 Dy2 N3 110.9(3) . . ? O6 Dy2 N4 80.8(3) . . ? O6 Dy2 O2 75.8(3) . . ? O6 Dy2 O4 73.3(3) . . ? O6 Dy2 O14 70.6(3) . . ? O10 Dy2 Dy1 73.61(19) . . ? O10 Dy2 N3 76.4(3) . . ? O10 Dy2 N4 100.2(3) . . ? O10 Dy2 O2 77.5(3) . . ? O10 Dy2 O4 75.9(3) . . ? O10 Dy2 O6 144.8(3) . . ? O10 Dy2 O14 141.8(3) . . ? O14 Dy2 Dy1 135.0(2) . . ? O14 Dy2 N3 75.6(3) . . ? O14 Dy2 N4 99.9(3) . . ? O14 Dy2 O4 142.3(3) . . ? C7 N1 Dy1 128.6(8) . . ? C7 N1 N2 113.3(10) . . ? N2 N1 Dy1 117.5(7) . . ? C8 N2 N1 110.8(9) . . ? C9 N3 C13 116.3(10) . . ? C9 N3 Dy2 119.1(8) . . ? C13 N3 Dy2 123.9(7) . . ? C20 N4 Dy2 128.1(8) . . ? C20 N4 N5 112.2(9) . . ? N5 N4 Dy2 118.8(7) . . ? C21 N5 N4 110.5(9) . . ? C22 N6 Dy1 115.6(7) . . ? C26 N6 C22 118.8(10) . . ? C26 N6 Dy1 125.6(8) . . ? C67 N7 C69 118.0(18) . . ? C67 N7 C70 124.2(18) . . ? C69 N7 C70 117.7(19) . . ? C72 N8 C73 108.2(15) . . ? C72 N8 C74 117.2(16) . . ? C73 N8 C74 134.1(16) . . ? C84 N11 C85 124.2(18) . . ? C84 N11 C86 118.9(16) . . ? C85 N11 C86 116.4(15) . . ? C1 O1 Dy1 135.6(7) . . ? H1WA O1W H1WB 109.5 . . ? C8 O2 Dy1 116.5(7) . . ? C8 O2 Dy2 125.4(7) . . ? Dy2 O2 Dy1 110.9(3) . . ? H2WA O2W H2WB 104.5 . . ? C14 O3 Dy2 133.1(7) . . ? C21 O4 Dy1 124.3(7) . . ? C21 O4 Dy2 117.1(7) . . ? Dy1 O4 Dy2 110.9(3) . . ? P1 O5 Dy1 130.8(5) . . ? P1 O6 Dy2 139.3(5) . . ? C27 O7 P1 120.1(7) . . ? C46 O8 P1 115.1(7) . . ? P2 O9 Dy1 136.4(5) . . ? P2 O10 Dy2 136.2(5) . . ? C47 O11 P2 117.8(6) . . ? C66 O12 P2 117.1(7) . . ? C67 O13 Dy1 151.4(11) . . ? C72 O14 Dy2 137.0(10) . . ? O5 P1 O7 111.6(5) . . ? O5 P1 O8 105.7(5) . . ? O6 P1 O5 120.2(5) . . ? O6 P1 O7 104.5(5) . . ? O6 P1 O8 111.0(5) . . ? O8 P1 O7 102.6(4) . . ? O9 P2 O11 105.9(4) . . ? O9 P2 O12 111.4(5) . . ? O10 P2 O9 119.7(4) . . ? O10 P2 O11 111.3(5) . . ? O10 P2 O12 105.5(5) . . ? O12 P2 O11 101.7(4) . . ? H75A C75 H75B 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C76 C75 H75A 112.5 . . ? C76 C75 H75B 107.6 . . ? C76 C75 H75C 108.2 . . ? N9 C76 C75 123(3) . . ? O15 C76 C75 110(3) . . ? O15 C76 N9 123(4) . . ? H77A C77 H77B 109.5 . . ? H77A C77 H77C 109.4 . . ? H77B C77 H77C 109.5 . . ? N9 C77 H77A 113.1 . . ? N9 C77 H77B 103.9 . . ? N9 C77 H77C 111.2 . . ? H78A C78 H78B 109.5 . . ? H78A C78 H78C 109.6 . . ? H78B C78 H78C 109.4 . . ? N9 C78 H78A 103.5 . . ? N9 C78 H78B 110.5 . . ? N9 C78 H78C 114.2 . . ? H79A C79 H79B 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C80 C79 H79A 109.5 . . ? C80 C79 H79B 109.5 . . ? C80 C79 H79C 109.5 . . ? N10 C80 C79 117.8(15) . . ? O16 C80 C79 119.4(14) . . ? O16 C80 N10 122.8(19) . . ? H81A C81 H81B 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? N10 C81 H81A 109.5 . . ? N10 C81 H81B 109.5 . . ? N10 C81 H81C 109.5 . . ? H82A C82 H82B 109.5 . . ? H82A C82 H82C 109.5 . . ? H82B C82 H82C 109.5 . . ? N10 C82 H82A 109.5 . . ? N10 C82 H82B 109.5 . . ? N10 C82 H82C 109.5 . . ? C76 N9 C77 127(3) . . ? C76 N9 C78 122(3) . . ? C78 N9 C77 111(3) . . ? C80 N10 C81 121.4(15) . . ? C80 N10 C82 123.1(15) . . ? C81 N10 C82 115.2(12) . . ? H3WA O3W H3WB 109.5 . . ? H4WA O4W H4WB 109.4 . . ? 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 C1 C2 1.413(17) . ? C1 C6 1.408(16) . ? C1 O1 1.326(15) . ? C2 H2 0.9500 . ? C2 C3 1.381(18) . ? C3 H3 0.9500 . ? C3 C4 1.383(19) . ? C4 C5 1.327(19) . ? C4 F1 1.384(15) . ? C5 H5 0.9500 . ? C5 C6 1.440(17) . ? C6 C7 1.436(18) . ? C7 H7 0.9500 . ? C7 N1 1.294(16) . ? C8 C9 1.489(16) . ? C8 N2 1.309(16) . ? C8 O2 1.304(13) . ? C9 C10 1.374(16) . ? C9 N3 1.338(16) . ? C10 H10 0.9500 . ? C10 C11 1.385(17) . ? C11 C12 1.383(18) . ? C11 Cl1 1.737(11) . ? C12 H12 0.9500 . ? C12 C13 1.377(16) . ? C13 H13 0.9500 . ? C13 N3 1.367(16) . ? C14 C15 1.391(18) . ? C14 C19 1.434(16) . ? C14 O3 1.302(14) . ? C15 H15 0.9500 . ? C15 C16 1.375(19) . ? C16 H16 0.9500 . ? C16 C17 1.38(2) . ? C17 C18 1.396(19) . ? C17 F2 1.363(16) . ? C18 H18 0.9500 . ? C18 C19 1.383(18) . ? C19 C20 1.452(18) . ? C20 H20 0.9500 . ? C20 N4 1.280(16) . ? C21 C22 1.474(17) . ? C21 N5 1.307(15) . ? C21 O4 1.316(13) . ? C22 C23 1.397(15) . ? C22 N6 1.376(15) . ? C23 H23 0.9500 . ? C23 C24 1.355(18) . ? C24 C25 1.395(18) . ? C24 Cl2 1.726(11) . ? C25 H25 0.9500 . ? C25 C26 1.385(17) . ? C26 H26 0.9500 . ? C26 N6 1.313(17) . ? C27 C28 1.417(16) . ? C27 C36 1.378(16) . ? C27 O7 1.385(13) . ? C28 H28 0.9500 . ? C28 C29 1.363(18) . ? C29 H29 0.9500 . ? C29 C30 1.38(2) . ? C30 C31 1.43(2) . ? C30 C35 1.46(2) . ? C31 H31 0.9500 . ? C31 C32 1.33(3) . ? C32 H32 0.9500 . ? C32 C33 1.37(3) . ? C33 H33 0.9500 . ? C33 C34 1.39(2) . ? C34 H34 0.9500 . ? C34 C35 1.40(2) . ? C35 C36 1.450(16) . ? C36 C37 1.471(18) . ? C37 C38 1.448(16) . ? C37 C46 1.376(15) . ? C38 C39 1.423(18) . ? C38 C43 1.416(18) . ? C39 H39 0.9500 . ? C39 C40 1.374(19) . ? C40 H40 0.9500 . ? C40 C41 1.41(2) . ? C41 H41 0.9500 . ? C41 C42 1.37(2) . ? C42 H42 0.9500 . ? C42 C43 1.434(17) . ? C43 C44 1.437(18) . ? C44 H44 0.9500 . ? C44 C45 1.334(17) . ? C45 H45 0.9500 . ? C45 C46 1.422(17) . ? C46 O8 1.412(13) . ? C47 C48 1.406(15) . ? C47 C56 1.382(15) . ? C47 O11 1.383(12) . ? C48 H48 0.9500 . ? C48 C49 1.371(16) . ? C49 H49 0.9500 . ? C49 C50 1.414(18) . ? C50 C51 1.414(17) . ? C50 C55 1.427(19) . ? C51 H51 0.9500 . ? C51 C52 1.39(2) . ? C52 H52 0.9500 . ? C52 C53 1.35(2) . ? C53 H53 0.9500 . ? C53 C54 1.43(2) . ? C54 H54 0.9500 . ? C54 C55 1.393(18) . ? C55 C56 1.442(16) . ? C56 C57 1.463(16) . ? C57 C58 1.434(16) . ? C57 C66 1.393(14) . ? C58 C59 1.436(16) . ? C58 C63 1.389(17) . ? C59 H59 0.9500 . ? C59 C60 1.361(16) . ? C60 H60 0.9500 . ? C60 C61 1.430(19) . ? C61 H61 0.9500 . ? C61 C62 1.355(19) . ? C62 H62 0.9500 . ? C62 C63 1.430(18) . ? C63 C64 1.435(16) . ? C64 H64 0.9500 . ? C64 C65 1.342(17) . ? C65 H65 0.9500 . ? C65 C66 1.403(17) . ? C66 O12 1.399(14) . ? C67 C68 1.584(13) . ? C67 N7 1.35(2) . ? C67 O13 1.14(2) . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C69 N7 1.46(3) . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C70 N7 1.49(3) . ? C71 H71A 0.9801 . ? C71 H71B 0.9800 . ? C71 H71C 0.9805 . ? C71 C72 1.595(12) . ? C72 N8 1.353(12) . ? C72 O14 1.198(16) . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C73 N8 1.451(18) . ? C74 H74A 0.9799 . ? C74 H74B 0.9799 . ? C74 H74C 0.9798 . ? C74 N8 1.49(2) . ? C83 H83A 0.9799 . ? C83 H83B 0.9798 . ? C83 H83C 0.9796 . ? C83 C84 1.56(3) . ? C84 N11 1.32(2) . ? C84 O17 1.24(2) . ? C85 H85A 0.9800 . ? C85 H85B 0.9802 . ? C85 H85C 0.9800 . ? C85 N11 1.43(2) . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C86 N11 1.50(2) . ? Dy1 Dy2 3.9197(6) . ? Dy1 N1 2.470(9) . ? Dy1 N6 2.554(10) . ? Dy1 O1 2.194(8) . ? Dy1 O2 2.385(8) . ? Dy1 O4 2.346(7) . ? Dy1 O5 2.374(8) . ? Dy1 O9 2.373(7) . ? Dy1 O13 2.373(9) . ? Dy2 N3 2.558(9) . ? Dy2 N4 2.477(9) . ? Dy2 O2 2.373(8) . ? Dy2 O3 2.220(8) . ? Dy2 O4 2.411(8) . ? Dy2 O6 2.352(8) . ? Dy2 O10 2.333(7) . ? Dy2 O14 2.385(8) . ? N1 N2 1.405(14) . ? N4 N5 1.409(13) . ? O1W H1WA 0.8698 . ? O1W H1WB 0.8701 . ? O2W H2WA 0.8699 . ? O2W H2WB 0.8700 . ? O5 P1 1.493(9) . ? O6 P1 1.470(9) . ? O7 P1 1.625(8) . ? O8 P1 1.622(8) . ? O9 P2 1.490(9) . ? O10 P2 1.473(9) . ? O11 P2 1.609(7) . ? O12 P2 1.603(8) . ? C75 H75A 0.9804 . ? C75 H75B 0.9797 . ? C75 H75C 0.9816 . ? C75 C76 1.60(5) . ? C76 N9 1.24(3) . ? C76 O15 1.17(3) . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9798 . ? C77 N9 1.51(4) . ? C78 H78A 0.9812 . ? C78 H78B 0.9807 . ? C78 H78C 0.9806 . ? C78 N9 1.42(4) . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C79 C80 1.55(2) . ? C80 N10 1.303(19) . ? C80 O16 1.243(19) . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C81 N10 1.436(19) . ? C82 H82A 0.9800 . ? C82 H82B 0.9800 . ? C82 H82C 0.9800 . ? C82 N10 1.50(2) . ? O3W H3WA 0.8700 . ? O3W H3WB 0.8701 . ? O4W H4WA 0.8704 . ? O4W H4WB 0.8699 . ? 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 C1 C2 C3 C4 0.4(18) . . . . ? C1 C6 C7 N1 11(2) . . . . ? C2 C1 C6 C5 -2.7(17) . . . . ? C2 C1 C6 C7 175.5(11) . . . . ? C2 C1 O1 Dy1 149.3(9) . . . . ? C2 C3 C4 C5 -2(2) . . . . ? C2 C3 C4 F1 179.6(11) . . . . ? C3 C4 C5 C6 1(2) . . . . ? C4 C5 C6 C1 1.5(18) . . . . ? C4 C5 C6 C7 -176.8(12) . . . . ? C5 C6 C7 N1 -171.0(12) . . . . ? C6 C1 C2 C3 1.8(17) . . . . ? C6 C1 O1 Dy1 -32.7(17) . . . . ? C6 C7 N1 Dy1 9.9(18) . . . . ? C6 C7 N1 N2 -179.4(11) . . . . ? C7 N1 N2 C8 173.8(11) . . . . ? C8 C9 C10 C11 -177.8(10) . . . . ? C8 C9 N3 C13 178.6(10) . . . . ? C8 C9 N3 Dy2 7.1(12) . . . . ? C9 C8 N2 N1 175.3(9) . . . . ? C9 C8 O2 Dy1 -159.4(7) . . . . ? C9 C8 O2 Dy2 -11.8(13) . . . . ? C9 C10 C11 C12 -1.5(17) . . . . ? C9 C10 C11 Cl1 179.8(9) . . . . ? C10 C9 N3 C13 0.1(16) . . . . ? C10 C9 N3 Dy2 -171.4(9) . . . . ? C10 C11 C12 C13 1.8(18) . . . . ? C11 C12 C13 N3 -1.2(18) . . . . ? C12 C13 N3 C9 0.2(17) . . . . ? C12 C13 N3 Dy2 171.3(9) . . . . ? C14 C15 C16 C17 4(2) . . . . ? C14 C19 C20 N4 -14.3(19) . . . . ? C15 C14 C19 C18 0.3(17) . . . . ? C15 C14 C19 C20 -175.6(11) . . . . ? C15 C14 O3 Dy2 -141.6(9) . . . . ? C15 C16 C17 C18 0(2) . . . . ? C15 C16 C17 F2 178.6(12) . . . . ? C16 C17 C18 C19 -3(2) . . . . ? C17 C18 C19 C14 2.9(18) . . . . ? C17 C18 C19 C20 179.1(12) . . . . ? C18 C19 C20 N4 169.6(12) . . . . ? C19 C14 C15 C16 -3.6(17) . . . . ? C19 C14 O3 Dy2 39.3(16) . . . . ? C19 C20 N4 Dy2 -11.3(17) . . . . ? C19 C20 N4 N5 179.6(11) . . . . ? C20 N4 N5 C21 -174.8(10) . . . . ? C21 C22 C23 C24 177.2(11) . . . . ? C21 C22 N6 C26 -175.6(12) . . . . ? C21 C22 N6 Dy1 1.5(13) . . . . ? C22 C21 N5 N4 -174.5(9) . . . . ? C22 C21 O4 Dy1 11.0(14) . . . . ? C22 C21 O4 Dy2 157.6(8) . . . . ? C22 C23 C24 C25 -1.5(19) . . . . ? C22 C23 C24 Cl2 179.7(9) . . . . ? C23 C22 N6 C26 1.5(18) . . . . ? C23 C22 N6 Dy1 178.6(9) . . . . ? C23 C24 C25 C26 1(2) . . . . ? C24 C25 C26 N6 1(2) . . . . ? C25 C26 N6 C22 -2(2) . . . . ? C25 C26 N6 Dy1 -179.0(11) . . . . ? C27 C28 C29 C30 0(2) . . . . ? C27 C36 C37 C38 124.0(12) . . . . ? C27 C36 C37 C46 -52.0(15) . . . . ? C27 O7 P1 O5 75.8(9) . . . . ? C27 O7 P1 O6 -152.8(8) . . . . ? C27 O7 P1 O8 -36.9(9) . . . . ? C28 C27 C36 C35 4.8(17) . . . . ? C28 C27 C36 C37 -178.3(10) . . . . ? C28 C27 O7 P1 -111.8(10) . . . . ? C28 C29 C30 C31 -177.3(15) . . . . ? C28 C29 C30 C35 0(2) . . . . ? C29 C30 C31 C32 176.8(18) . . . . ? C29 C30 C35 C34 -174.2(14) . . . . ? C29 C30 C35 C36 2(2) . . . . ? C30 C31 C32 C33 -2(3) . . . . ? C30 C35 C36 C27 -4.1(17) . . . . ? C30 C35 C36 C37 179.0(12) . . . . ? C31 C30 C35 C34 3(2) . . . . ? C31 C30 C35 C36 179.3(14) . . . . ? C31 C32 C33 C34 1(3) . . . . ? C32 C33 C34 C35 1(3) . . . . ? C33 C34 C35 C30 -4(2) . . . . ? C33 C34 C35 C36 -179.4(14) . . . . ? C34 C35 C36 C27 171.8(12) . . . . ? C34 C35 C36 C37 -5.1(19) . . . . ? C35 C30 C31 C32 -1(3) . . . . ? C35 C36 C37 C38 -59.2(16) . . . . ? C35 C36 C37 C46 124.8(12) . . . . ? C36 C27 C28 C29 -3.0(18) . . . . ? C36 C27 O7 P1 71.3(12) . . . . ? C36 C37 C38 C39 -5.7(16) . . . . ? C36 C37 C38 C43 177.3(10) . . . . ? C36 C37 C46 C45 -175.8(10) . . . . ? C36 C37 C46 O8 1.9(14) . . . . ? C37 C38 C39 C40 180.0(12) . . . . ? C37 C38 C43 C42 -178.0(10) . . . . ? C37 C38 C43 C44 1.5(15) . . . . ? C37 C46 O8 P1 76.9(10) . . . . ? C38 C37 C46 C45 7.8(15) . . . . ? C38 C37 C46 O8 -174.4(9) . . . . ? C38 C39 C40 C41 0(2) . . . . ? C38 C43 C44 C45 2.9(16) . . . . ? C39 C38 C43 C42 5.0(16) . . . . ? C39 C38 C43 C44 -175.5(10) . . . . ? C39 C40 C41 C42 2(2) . . . . ? C40 C41 C42 C43 0(2) . . . . ? C41 C42 C43 C38 -3.7(18) . . . . ? C41 C42 C43 C44 176.9(12) . . . . ? C42 C43 C44 C45 -177.6(11) . . . . ? C43 C38 C39 C40 -3.0(17) . . . . ? C43 C44 C45 C46 -2.0(16) . . . . ? C44 C45 C46 C37 -3.6(16) . . . . ? C44 C45 C46 O8 178.6(9) . . . . ? C45 C46 O8 P1 -105.2(9) . . . . ? C46 C37 C38 C39 170.5(10) . . . . ? C46 C37 C38 C43 -6.5(14) . . . . ? C46 O8 P1 O5 -171.2(7) . . . . ? C46 O8 P1 O6 57.0(8) . . . . ? C46 O8 P1 O7 -54.2(8) . . . . ? C47 C48 C49 C50 -3.2(17) . . . . ? C47 C56 C57 C58 124.5(11) . . . . ? C47 C56 C57 C66 -51.3(14) . . . . ? C47 O11 P2 O9 -162.7(7) . . . . ? C47 O11 P2 O10 65.7(8) . . . . ? C47 O11 P2 O12 -46.2(8) . . . . ? C48 C47 C56 C55 6.9(15) . . . . ? C48 C47 C56 C57 -176.6(9) . . . . ? C48 C47 O11 P2 -106.8(9) . . . . ? C48 C49 C50 C51 -175.5(12) . . . . ? C48 C49 C50 C55 4.3(18) . . . . ? C49 C50 C51 C52 176.1(13) . . . . ? C49 C50 C55 C54 -176.7(11) . . . . ? C49 C50 C55 C56 0.2(17) . . . . ? C50 C51 C52 C53 4(2) . . . . ? C50 C55 C56 C47 -5.5(16) . . . . ? C50 C55 C56 C57 178.0(11) . . . . ? C51 C50 C55 C54 3.1(18) . . . . ? C51 C50 C55 C56 179.9(12) . . . . ? C51 C52 C53 C54 -3(3) . . . . ? C52 C53 C54 C55 2(2) . . . . ? C53 C54 C55 C50 -2.5(19) . . . . ? C53 C54 C55 C56 -179.2(13) . . . . ? C54 C55 C56 C47 171.2(11) . . . . ? C54 C55 C56 C57 -5.2(17) . . . . ? C55 C50 C51 C52 -4(2) . . . . ? C55 C56 C57 C58 -59.2(16) . . . . ? C55 C56 C57 C66 125.0(11) . . . . ? C56 C47 C48 C49 -2.7(15) . . . . ? C56 C47 O11 P2 75.7(10) . . . . ? C56 C57 C58 C59 -4.4(17) . . . . ? C56 C57 C58 C63 177.7(11) . . . . ? C56 C57 C66 C65 -178.1(10) . . . . ? C56 C57 C66 O12 -1.7(15) . . . . ? C57 C58 C59 C60 178.8(12) . . . . ? C57 C58 C63 C62 -177.8(12) . . . . ? C57 C58 C63 C64 3.7(19) . . . . ? C57 C66 O12 P2 77.7(11) . . . . ? C58 C57 C66 C65 5.7(16) . . . . ? C58 C57 C66 O12 -177.9(9) . . . . ? C58 C59 C60 C61 -1(2) . . . . ? C58 C63 C64 C65 0(2) . . . . ? C59 C58 C63 C62 4.2(19) . . . . ? C59 C58 C63 C64 -174.4(12) . . . . ? C59 C60 C61 C62 4(2) . . . . ? C60 C61 C62 C63 -3(2) . . . . ? C61 C62 C63 C58 -1(2) . . . . ? C61 C62 C63 C64 177.2(15) . . . . ? C62 C63 C64 C65 -178.4(14) . . . . ? C63 C58 C59 C60 -3.1(19) . . . . ? C63 C64 C65 C66 -1(2) . . . . ? C64 C65 C66 C57 -2.1(19) . . . . ? C64 C65 C66 O12 -178.6(12) . . . . ? C65 C66 O12 P2 -105.7(10) . . . . ? C66 C57 C58 C59 171.6(11) . . . . ? C66 C57 C58 C63 -6.4(16) . . . . ? C66 O12 P2 O9 65.0(8) . . . . ? C66 O12 P2 O10 -163.6(7) . . . . ? C66 O12 P2 O11 -47.4(8) . . . . ? C68 C67 N7 C69 -173(2) . . . . ? C68 C67 N7 C70 6(3) . . . . ? C68 C67 O13 Dy1 -37(4) . . . . ? C71 C72 N8 C73 179.4(15) . . . . ? C71 C72 N8 C74 -8(2) . . . . ? C71 C72 O14 Dy2 80.4(18) . . . . ? C83 C84 N11 C85 7(3) . . . . ? C83 C84 N11 C86 178.0(15) . . . . ? Cl1 C11 C12 C13 -179.5(9) . . . . ? Cl2 C24 C25 C26 179.6(11) . . . . ? Dy1 N1 N2 C8 -14.4(12) . . . . ? Dy1 O5 P1 O6 24.7(8) . . . . ? Dy1 O5 P1 O7 147.5(5) . . . . ? Dy1 O5 P1 O8 -101.8(6) . . . . ? Dy1 O9 P2 O10 -3.2(9) . . . . ? Dy1 O9 P2 O11 -129.7(6) . . . . ? Dy1 O9 P2 O12 120.5(6) . . . . ? Dy2 N4 N5 C21 15.0(11) . . . . ? Dy2 O6 P1 O5 -12.9(10) . . . . ? Dy2 O6 P1 O7 -139.0(7) . . . . ? Dy2 O6 P1 O8 111.1(7) . . . . ? Dy2 O10 P2 O9 -13.0(9) . . . . ? Dy2 O10 P2 O11 111.0(6) . . . . ? Dy2 O10 P2 O12 -139.5(6) . . . . ? F1 C4 C5 C6 179.4(11) . . . . ? F2 C17 C18 C19 178.2(12) . . . . ? N2 C8 C9 C10 2.8(16) . . . . ? N2 C8 C9 N3 -175.7(10) . . . . ? N2 C8 O2 Dy1 18.3(14) . . . . ? N2 C8 O2 Dy2 165.8(9) . . . . ? N3 C9 C10 C11 0.5(17) . . . . ? N5 C21 C22 C23 -6.7(17) . . . . ? N5 C21 C22 N6 170.3(10) . . . . ? N5 C21 O4 Dy1 -166.8(8) . . . . ? N5 C21 O4 Dy2 -20.1(14) . . . . ? N6 C22 C23 C24 0.4(18) . . . . ? N7 C67 O13 Dy1 162.3(15) . . . . ? N8 C72 O14 Dy2 -104(2) . . . . ? O1 C1 C2 C3 179.9(11) . . . . ? O1 C1 C6 C5 179.3(11) . . . . ? O1 C1 C6 C7 -2.5(18) . . . . ? O2 C8 C9 C10 -179.4(10) . . . . ? O2 C8 C9 N3 2.1(14) . . . . ? O2 C8 N2 N1 -2.3(16) . . . . ? O3 C14 C15 C16 177.3(11) . . . . ? O3 C14 C19 C18 179.4(11) . . . . ? O3 C14 C19 C20 3.5(17) . . . . ? O4 C21 C22 C23 175.4(11) . . . . ? O4 C21 C22 N6 -7.6(15) . . . . ? O4 C21 N5 N4 3.2(15) . . . . ? O7 C27 C28 C29 -179.7(11) . . . . ? O7 C27 C36 C35 -178.6(10) . . . . ? O7 C27 C36 C37 -1.7(16) . . . . ? O11 C47 C48 C49 180.0(9) . . . . ? O11 C47 C56 C55 -175.7(9) . . . . ? O11 C47 C56 C57 0.8(14) . . . . ? O13 C67 N7 C69 -9(3) . . . . ? O13 C67 N7 C70 170(2) . . . . ? O14 C72 N8 C73 3(3) . . . . ? O14 C72 N8 C74 176.0(17) . . . . ? O17 C84 N11 C85 -177.4(19) . . . . ? O17 C84 N11 C86 -6(3) . . . . ? C75 C76 N9 C77 -27(6) . . . . ? C75 C76 N9 C78 163(4) . . . . ? C79 C80 N10 C81 176.0(11) . . . . ? C79 C80 N10 C82 2.6(18) . . . . ? O15 C76 N9 C77 177(4) . . . . ? O15 C76 N9 C78 7(7) . . . . ? O16 C80 N10 C81 -6(2) . . . . ? O16 C80 N10 C82 -179.2(12) . . . . ?