#------------------------------------------------------------------------------ #$Date: 2021-10-03 03:40:19 +0300 (Sun, 03 Oct 2021) $ #$Revision: 269453 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060991.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_7060991 loop_ _publ_author_name 'Chen, Changjuan' 'Zhang, Aijiang' _publ_section_title ; Radii-dependent self-assembly polynuclear lanthanide complexes as catalysts for CO2 transformation into cyclic carbonates ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D1NJ03652A _journal_year 2021 _chemical_formula_moiety 'C92 H85 Er5 N18 O20, 2(C15 H14 N3 O3), 2(C H4 O), 5(H2 O)' _chemical_formula_sum 'C124 H131 Er5 N24 O33' _chemical_formula_weight 3321.82 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2021-08-31 _audit_creation_method ; Olex2 1.5 (compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392) ; _audit_update_record ; 2021-09-25 deposited with the CCDC. 2021-10-01 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 100.671(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 35.3440(16) _cell_length_b 20.8374(14) _cell_length_c 21.3950(15) _cell_measurement_reflns_used 8785 _cell_measurement_temperature 291(2) _cell_measurement_theta_max 25.12 _cell_measurement_theta_min 2.11 _cell_volume 15484.4(17) _computing_cell_refinement 'SAINT v7.68A (Bruker, 2009)' _computing_data_collection 'SAINT v7.68A (Bruker, 2009)' _computing_data_reduction 'SAINT v7.68A (Bruker, 2009)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 291(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_device_type 'Bruker APEX2 CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0435 _diffrn_reflns_av_unetI/netI 0.0957 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.982 _diffrn_reflns_limit_h_max 45 _diffrn_reflns_limit_h_min -45 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 143207 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.609 _diffrn_reflns_theta_min 0.586 _exptl_absorpt_coefficient_mu 2.752 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.5881 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.' _exptl_crystal_colour brown _exptl_crystal_colour_primary brown _exptl_crystal_density_diffrn 1.425 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 6588 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.858 _refine_diff_density_min -0.997 _refine_diff_density_rms 0.143 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.951 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type fullcycle _refine_ls_number_parameters 1841 _refine_ls_number_reflns 35297 _refine_ls_number_restraints 45 _refine_ls_restrained_S_all 0.950 _refine_ls_R_factor_all 0.0692 _refine_ls_R_factor_gt 0.0545 _refine_ls_shift/su_max 0.012 _refine_ls_shift/su_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0648P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1282 _refine_ls_wR_factor_ref 0.1303 _reflns_Friedel_coverage 0.000 _reflns_number_gt 20709 _reflns_number_total 35297 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1nj03652a2.cif _cod_data_source_block hl2-er _cod_database_code 7060991 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.770 _shelx_estimated_absorpt_t_min 0.734 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, {H12C,H12D,H12E} of C122, All C(H,H) groups, All N(H) groups, All O(H) groups, All O(H,H) groups At 1.5 times of: {H30A,H30B,H30C} of C30, {H15A,H15B,H15C} of C15, {H60A,H60B,H60C} of C60, {H75A,H75B,H75C} of C75, {H91A,H91B,H91C} of C91, {H92A,H92B,H92C} of C92, {H90A,H90B,H90C} of C90, {H12L,H12M,H12N} of C123, {H12O,H12P,H12Q} of C124, {H12R,H12S,H12T} of C125, {H10C,H10D,H10E} of C107, {H12U,H12V,H12W} of C126, {H12I,H12J,H12K} of C128, {H12F,H12G,H12H} of C127, {H45A,H45B,H45C} of C45 2. Shared sites {O16, O16A} {N9, N9A} {O19, O19A} {N18, N18A} 3. Restrained distances C126-O30 1.49 with sigma of 0.001 O28-C123 1.5 with sigma of 0.002 O31-C127 \\sim O31-C128 with sigma of 0.02 4. Uiso/Uaniso restraints and constraints C127 \\sim C128: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A Uanis(C124) \\sim Ueq, Uanis(C125) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(C128) \\sim Ueq, Uanis(C127) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(O5W) \\sim Ueq, Uanis(O13W) \\sim Ueq, Uanis(O3W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(N18) = Uanis(N18A) Uanis(O19) = Uanis(O19A) Uanis(N9) = Uanis(N9A) Uanis(O16) = Uanis(O16A) 5. Others Fixed Sof: C123(0.4) H12L(0.4) H12M(0.4) H12N(0.4) C124(0.4) H12O(0.4) H12P(0.4) H12Q(0.4) C125(0.4) H12R(0.4) H12S(0.4) H12T(0.4) C126(0.4) H12U(0.4) H12V(0.4) H12W(0.4) C127(0.2) H12F(0.2) H12G(0.2) H12H(0.2) C128(0.2) H12I(0.2) H12J(0.2) H12K(0.2) N9(0.5) N18(0.5) O16(0.5) O19(0.5) O27(0.4) H27A(0.4) O28(0.4) H28A(0.4) O29(0.4) H29(0.4) O30(0.4) H30(0.4) O31(0.4) H31A(0.2) H31B(0.2) O1W(0.3) H1WA(0.3) H1WB(0.3) O2W(0.3) H2WA(0.3) H2WB(0.3) O3W(0.4) H3WA(0.4) H3WB(0.4) O4W(0.3) H4WA(0.3) H4WB(0.3) O5W(0.3) H5WA(0.3) H5WB(0.3) O6W(0.4) H6WA(0.4) H6WB(0.4) O7W(0.3) H7WA(0.3) H7WB(0.3) O8W(0.3) H8WA(0.3) H8WB(0.3) O9W(0.3) H9WA(0.3) H9WB(0.3) O10W(0.3) H10F(0.3) H10G(0.3) O11W(0.3) H11B(0.3) H11C(0.3) O12W(0.3) H12X(0.3) H12Y(0.3) O13W(0.3) H13A(0.3) H13B(0.3) O14W(0.3) H14C(0.3) H14D(0.3) O15W(0.3) H15D(0.3) H15E(0.3) O16W(0.3) H16A(0.3) H16B(0.3) O16A(0.5) N9A(0.5) O19A(0.5) N18A(0.5) 6.a Riding coordinates: C26(H26), C30(H30A,H30B,H30C), C58(H58), C89(H89A,H89B), C118(H118), C123(H12L,H12M,H12N), C124(H12O,H12P,H12Q), C125(H12R,H12S,H12T), C126(H12U, H12V,H12W), C127(H12F,H12G,H12H), C128(H12I,H12J,H12K), O20(H20A), O22(H22A), O25(H25A), O27(H27A), O28(H28A), O29(H29), O30(H30), O31(H31A,H31B), O1W(H1WA, H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB), O6W(H6WA,H6WB), O7W(H7WA,H7WB), O8W(H8WA,H8WB), O9W(H9WA,H9WB), O10W(H10F, H10G), O11W(H11B,H11C), O12W(H12X,H12Y), O13W(H13A,H13B), O14W(H14C,H14D), O15W(H15D,H15E), O16W(H16A,H16B) 6.b Secondary CH2 refined with riding coordinates: C14(H14A,H14B), C29(H29A,H29B), C44(H44A,H44B), C59(H59A,H59B), C74(H74A, H74B), C106(H10A,H10B), C121(H12A,H12B) 6.c Me refined with riding coordinates: C45(H45A,H45B,H45C), C122(H12C,H12D,H12E) 6.d Aromatic/amide H refined with riding coordinates: C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C18(H18), C20(H20), C22(H22), C25(H25), C27(H27), C28(H28), C33(H33), C35(H35), C37(H37), C40(H40), C41(H41), C42(H42), C43(H43), C48(H48), C50(H50), C52(H52), C55(H55), C56(H56), C57(H57), C63(H63), C65(H65), C67(H67), C70(H70), C71(H71), C72(H72), C73(H73), C78(H78), C80(H80), C82(H82), C85(H85), C86(H86), C87(H87), C88(H88), C95(H95), C97(H97), C99(H99), C102(H102), C103(H103), C104(H104), C105(H105), C110(H110), C112(H112), C114(H114), C117(H117), C119(H119), C120(H120), N2(H2), N5(H5A), N8(H8), N11(H11A), N14(H14), N17(H17), N20(H20B), N23(H23) 6.e Idealised Me refined as rotating group: C15(H15A,H15B,H15C), C60(H60A,H60B,H60C), C75(H75A,H75B,H75C), C90(H90A,H90B, H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C107(H10C,H10D,H10E) ; _shelx_res_file ; TITL www in P2(1)/c hl2-er.res created by SHELXL-2018/3 at 18:31:47 on 31-Aug-2021 CELL 0.71073 35.344 20.8374 21.395 90 100.671 90 ZERR 4 0.0016 0.0014 0.0015 0 0.003 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Er N O UNIT 496 524 20 96 132 EADP N18 N18A EADP O19 O19A EADP N9 N9A EADP O16 O16A ISOR 0.001 0.002 C124 C125 ISOR 0.001 0.002 C128 C127 SIMU 0.001 0.002 2 C127 C128 ISOR 0.005 0.01 O5W O13W O3W DFIX 1.49 0.001 C126 O30 DFIX 1.5 0.002 O28 C123 SADI O31 C127 O31 C128 EXYZ O16 O16A EXYZ N9 N9A EXYZ O19 O19A EXYZ N18 N18A L.S. 10 PLAN 10 SIZE 0.1 0.12 0.1 TEMP -80.15 CONF BOND $H MORE -1 bloc 3 -3 Er1 > O16W bloc 2 -2 C81 > C128 bloc 1 -1 C1 > C80 fmap 2 acta SIZE 0.1 0.12 0.1 TEMP -80.15 OMIT 4 3 6 OMIT 10 7 1 OMIT 5 3 2 OMIT -1 2 3 OMIT -8 1 1 OMIT 20 0 4 OMIT 6 5 8 OMIT 5 8 5 OMIT -1 4 6 OMIT 14 2 4 OMIT -12 3 9 REM REM REM WGHT 0.064800 FVAR 0.08149 C1 1 0.639925 0.494846 0.654601 11.00000 0.02917 0.04255 = 0.03488 0.00413 -0.00561 -0.00978 C2 1 0.621549 0.441937 0.674361 11.00000 0.04918 0.05002 = 0.05640 0.01634 0.00115 0.00581 C3 1 0.587667 0.454734 0.702145 11.00000 0.05965 0.04711 = 0.05369 0.00003 0.01651 -0.01114 AFIX 43 H3 2 0.574053 0.420247 0.716822 11.00000 -1.20000 AFIX 0 C4 1 0.575425 0.516963 0.707078 11.00000 0.03126 0.06999 = 0.04465 -0.00891 0.01002 0.01180 C5 1 0.593748 0.567961 0.685964 11.00000 0.03842 0.04943 = 0.03959 -0.00842 0.01286 -0.00071 AFIX 43 H5 2 0.584336 0.610280 0.689361 11.00000 -1.20000 AFIX 0 C6 1 0.627411 0.557235 0.658527 11.00000 0.04514 0.05454 = 0.04131 -0.00684 0.00748 -0.00747 C7 1 0.648223 0.610833 0.641625 11.00000 0.04362 0.03841 = 0.03949 0.00885 -0.01135 -0.00379 AFIX 43 H7 2 0.636583 0.651954 0.641319 11.00000 -1.20000 AFIX 0 C8 1 0.733430 0.678286 0.619887 11.00000 0.05031 0.03444 = 0.03395 -0.01217 0.00271 0.00001 C9 1 0.752350 0.738441 0.614206 11.00000 0.05210 0.03976 = 0.05374 0.00009 -0.00089 -0.00419 C10 1 0.735761 0.799973 0.619861 11.00000 0.05387 0.04335 = 0.04150 0.00848 0.01738 0.00984 AFIX 43 H10 2 0.709553 0.803110 0.624173 11.00000 -1.20000 AFIX 0 C11 1 0.757090 0.854480 0.619154 11.00000 0.05817 0.03872 = 0.04672 0.01207 0.02286 -0.01119 AFIX 43 H11 2 0.745583 0.894879 0.624266 11.00000 -1.20000 AFIX 0 C12 1 0.812043 0.792482 0.603537 11.00000 0.05979 0.03367 = 0.05864 -0.00801 -0.00754 -0.00226 AFIX 43 H12 2 0.837856 0.789789 0.596990 11.00000 -1.20000 AFIX 0 C13 1 0.790121 0.735707 0.605684 11.00000 0.05830 0.03339 = 0.06021 -0.00424 0.01861 -0.00919 AFIX 43 H13 2 0.801613 0.695161 0.601188 11.00000 -1.20000 AFIX 0 C14 1 0.635735 0.378448 0.669687 11.00000 0.04253 0.06785 = 0.04264 0.00662 0.01378 -0.00136 AFIX 23 H14A 2 0.660453 0.372745 0.699612 11.00000 -1.20000 H14B 2 0.617059 0.346710 0.680297 11.00000 -1.20000 AFIX 0 C15 1 0.540778 0.525934 0.738652 11.00000 0.03998 0.07946 = 0.04425 0.01278 0.00713 0.01600 AFIX 137 H15A 2 0.542177 0.568096 0.759249 11.00000 -1.50000 H15B 2 0.540591 0.492313 0.770622 11.00000 -1.50000 H15C 2 0.517164 0.523195 0.706501 11.00000 -1.50000 AFIX 0 C16 1 0.821575 0.552456 0.607997 11.00000 0.03732 0.03595 = 0.04253 -0.00079 0.02469 -0.01326 C17 1 0.837733 0.575011 0.557209 11.00000 0.03849 0.04661 = 0.02950 0.01324 0.00314 -0.00521 C18 1 0.873538 0.608616 0.572479 11.00000 0.03127 0.04159 = 0.03129 -0.00806 -0.00980 -0.00934 AFIX 43 H18 2 0.885145 0.625853 0.539496 11.00000 -1.20000 AFIX 0 C19 1 0.891659 0.616147 0.636875 11.00000 0.03253 0.04794 = 0.03477 -0.01177 0.00499 -0.00669 C20 1 0.873666 0.591108 0.683731 11.00000 0.03648 0.04228 = 0.05137 0.01476 0.02046 -0.00491 AFIX 43 H20 2 0.885848 0.595760 0.726955 11.00000 -1.20000 AFIX 0 C21 1 0.838159 0.559141 0.669904 11.00000 0.06165 0.02471 = 0.03618 0.00352 0.00716 -0.00096 C22 1 0.823466 0.527911 0.720202 11.00000 0.04838 0.04265 = 0.03303 -0.01452 -0.00417 -0.01779 AFIX 43 H22 2 0.841164 0.523368 0.759181 11.00000 -1.20000 AFIX 0 C23 1 0.751321 0.448474 0.774399 11.00000 0.04716 0.03746 = 0.04205 -0.02520 0.00819 -0.00627 C24 1 0.742697 0.413275 0.830716 11.00000 0.04947 0.03123 = 0.04136 0.00559 -0.00854 0.01270 C25 1 0.770936 0.409844 0.890015 11.00000 0.04935 0.05647 = 0.04749 0.01575 0.00263 -0.02104 AFIX 43 H25 2 0.794435 0.432902 0.893744 11.00000 -1.20000 AFIX 0 C26 1 0.764102 0.374694 0.939004 11.00000 0.06144 0.05797 = 0.04438 0.00724 -0.01240 -0.01298 AFIX 3 H26 2 0.778572 0.371204 0.979864 11.00000 -1.20000 AFIX 0 C27 1 0.699634 0.347847 0.880796 11.00000 0.04582 0.06163 = 0.04172 0.00963 0.01172 -0.02063 AFIX 43 H27 2 0.675528 0.326964 0.878570 11.00000 -1.20000 AFIX 0 C28 1 0.708376 0.380178 0.827236 11.00000 0.04499 0.08222 = 0.02899 0.02257 -0.01907 -0.02738 AFIX 43 H28 2 0.690453 0.379220 0.788225 11.00000 -1.20000 AFIX 0 C29 1 0.826418 0.557610 0.489377 11.00000 0.02372 0.04264 = 0.05587 -0.00280 0.01057 0.00800 AFIX 23 H29A 2 0.805791 0.588036 0.471163 11.00000 -1.20000 H29B 2 0.848835 0.568032 0.469519 11.00000 -1.20000 AFIX 0 C30 1 0.929082 0.650824 0.654720 11.00000 0.05319 0.04526 = 0.04330 -0.01688 0.01481 -0.01817 AFIX 3 H30A 2 0.935772 0.627044 0.693630 11.00000 -1.50000 H30B 2 0.946502 0.639963 0.626860 11.00000 -1.50000 H30C 2 0.930822 0.695934 0.663820 11.00000 -1.50000 AFIX 0 C31 1 0.816838 0.382521 0.628825 11.00000 0.03761 0.03201 = 0.04200 0.01060 0.01386 0.00664 C32 1 0.783562 0.356629 0.648478 11.00000 0.03718 0.03104 = 0.03703 -0.01274 0.01379 0.01204 C33 1 0.788549 0.333543 0.708915 11.00000 0.03642 0.02758 = 0.03794 0.01536 -0.00352 0.01179 AFIX 43 H33 2 0.766377 0.319008 0.723942 11.00000 -1.20000 AFIX 0 C34 1 0.822913 0.329809 0.749210 11.00000 0.03670 0.03898 = 0.04571 -0.00169 0.00875 -0.01832 C35 1 0.854691 0.352602 0.729532 11.00000 0.04155 0.05102 = 0.04227 0.01070 0.00473 0.00039 AFIX 43 H35 2 0.879099 0.349191 0.756759 11.00000 -1.20000 AFIX 0 C36 1 0.851966 0.381253 0.669270 11.00000 0.04412 0.03409 = 0.02706 -0.00095 0.00953 0.00984 C37 1 0.886244 0.411429 0.651870 11.00000 0.03617 0.04276 = 0.03713 0.00967 0.01894 0.01428 AFIX 43 H37 2 0.907715 0.415226 0.685696 11.00000 -1.20000 AFIX 0 C38 1 0.927431 0.491518 0.544777 11.00000 0.03695 0.03439 = 0.04247 0.00623 0.00129 0.00708 C39 1 0.962389 0.533609 0.543030 11.00000 0.04284 0.04722 = 0.04429 -0.02276 0.01749 0.00440 C40 1 0.980112 0.563857 0.595342 11.00000 0.03877 0.06866 = 0.07607 0.00993 0.00066 0.00365 AFIX 43 H40 2 0.970367 0.560326 0.633708 11.00000 -1.20000 AFIX 0 C41 1 1.013744 0.601575 0.593751 11.00000 0.05108 0.07315 = 0.05833 0.04345 -0.00888 -0.00804 AFIX 43 H41 2 1.026326 0.623186 0.630937 11.00000 -1.20000 AFIX 0 C42 1 1.009454 0.576723 0.483535 11.00000 0.02102 0.09666 = 0.06820 -0.01300 -0.00555 0.00447 AFIX 43 H42 2 1.019288 0.580449 0.445269 11.00000 -1.20000 AFIX 0 C43 1 0.976744 0.541590 0.484921 11.00000 0.05855 0.04742 = 0.06885 -0.00593 0.01907 -0.01157 AFIX 43 H43 2 0.963422 0.522293 0.446924 11.00000 -1.20000 AFIX 0 C44 1 0.742634 0.359286 0.607131 11.00000 0.04024 0.03123 = 0.04050 0.00733 0.00714 0.01040 AFIX 23 H44A 2 0.742029 0.331260 0.569594 11.00000 -1.20000 H44B 2 0.724094 0.341649 0.632122 11.00000 -1.20000 AFIX 0 C45 1 0.828349 0.299636 0.811192 11.00000 0.05409 0.03384 = 0.04127 0.00952 -0.00367 -0.00725 AFIX 33 H45A 2 0.855489 0.302734 0.831648 11.00000 -1.50000 H45B 2 0.812367 0.321385 0.837549 11.00000 -1.50000 H45C 2 0.820869 0.254364 0.806330 11.00000 -1.50000 AFIX 0 C46 1 0.701708 0.368611 0.398393 11.00000 0.02690 0.02972 = 0.02934 0.01653 -0.00625 -0.00045 C47 1 0.731936 0.336270 0.381325 11.00000 0.04347 0.02809 = 0.03354 0.00174 0.00227 0.01063 C48 1 0.728808 0.307287 0.320569 11.00000 0.02753 0.03356 = 0.05476 -0.00721 -0.01699 0.00026 AFIX 43 H48 2 0.749836 0.284193 0.309667 11.00000 -1.20000 AFIX 0 C49 1 0.695070 0.313166 0.278073 11.00000 0.05068 0.04933 = 0.03750 -0.00395 -0.01218 0.00946 C50 1 0.664620 0.346107 0.295181 11.00000 0.03477 0.05088 = 0.04268 -0.00760 -0.00722 0.00963 AFIX 43 H50 2 0.641096 0.349327 0.265549 11.00000 -1.20000 AFIX 0 C51 1 0.667515 0.374911 0.355117 11.00000 0.04201 0.02825 = 0.04761 -0.01270 0.00076 -0.01169 C52 1 0.637047 0.415164 0.362507 11.00000 0.03389 0.04872 = 0.04328 -0.00388 -0.00673 0.01046 AFIX 43 H52 2 0.618474 0.424704 0.325583 11.00000 -1.20000 AFIX 0 C53 1 0.590565 0.502165 0.460778 11.00000 0.05577 0.04253 = 0.03723 0.01047 0.00479 0.01253 C54 1 0.552719 0.538651 0.455594 11.00000 0.05450 0.05819 = 0.05915 -0.00949 -0.00055 -0.01099 C55 1 0.540197 0.559765 0.510512 11.00000 0.06268 0.05350 = 0.05542 0.00330 -0.02049 0.00618 AFIX 43 H55 2 0.554534 0.550983 0.551732 11.00000 -1.20000 AFIX 0 C56 1 0.504939 0.595080 0.501914 11.00000 0.06558 0.04789 = 0.05367 0.02342 0.02259 0.00131 AFIX 43 H56 2 0.495127 0.609442 0.537928 11.00000 -1.20000 AFIX 0 C57 1 0.497562 0.589023 0.385958 11.00000 0.05145 0.06305 = 0.04776 -0.01186 0.00794 -0.01654 AFIX 43 H57 2 0.483712 0.598605 0.344586 11.00000 -1.20000 AFIX 0 C58 1 0.532626 0.553707 0.395203 11.00000 0.04164 0.09461 = 0.04101 -0.01522 0.01365 -0.02372 AFIX 3 H58 2 0.537706 0.546267 0.353743 11.00000 -1.20000 AFIX 0 C59 1 0.769253 0.338241 0.424054 11.00000 0.04779 0.03138 = 0.03559 -0.00154 0.00602 -0.01797 AFIX 23 H59A 2 0.765307 0.320751 0.465391 11.00000 -1.20000 H59B 2 0.786181 0.307580 0.407002 11.00000 -1.20000 AFIX 0 C60 1 0.689263 0.281650 0.212351 11.00000 0.03626 0.04800 = 0.04216 -0.01122 -0.01161 -0.00501 AFIX 137 H60A 2 0.680307 0.237440 0.215338 11.00000 -1.50000 H60B 2 0.713719 0.281443 0.196990 11.00000 -1.50000 H60C 2 0.670045 0.305892 0.182654 11.00000 -1.50000 AFIX 0 C61 1 0.705976 0.530348 0.378382 11.00000 0.03763 0.03897 = 0.04522 0.00253 0.01793 0.00389 C62 1 0.688054 0.569508 0.419796 11.00000 0.05155 0.03538 = 0.03481 0.00818 0.01862 0.01412 C63 1 0.654748 0.600825 0.395505 11.00000 0.03780 0.04861 = 0.02991 -0.00371 0.01405 -0.00372 AFIX 43 H63 2 0.642746 0.626774 0.422709 11.00000 -1.20000 AFIX 0 C64 1 0.637954 0.595456 0.331369 11.00000 0.04913 0.05582 = 0.03247 0.00481 0.00996 0.02116 C65 1 0.654462 0.557232 0.290767 11.00000 0.05119 0.05603 = 0.03316 0.00776 0.01212 -0.00860 AFIX 43 H65 2 0.642365 0.552414 0.247519 11.00000 -1.20000 AFIX 0 C66 1 0.689466 0.525519 0.314386 11.00000 0.03785 0.03634 = 0.03442 0.01377 -0.01387 -0.00899 C67 1 0.701030 0.489498 0.266011 11.00000 0.03217 0.04115 = 0.04778 0.01499 0.00782 -0.00496 AFIX 43 H67 2 0.682601 0.481317 0.228545 11.00000 -1.20000 AFIX 0 C68 1 0.776652 0.397783 0.232870 11.00000 0.03791 0.04363 = 0.02707 0.00721 -0.01142 0.01154 C69 1 0.787920 0.355422 0.183730 11.00000 0.04079 0.02972 = 0.03849 0.00346 0.01011 0.01046 C70 1 0.763290 0.340137 0.126620 11.00000 0.04824 0.03578 = 0.04889 -0.00450 0.01440 -0.00991 AFIX 43 H70 2 0.737869 0.356944 0.118005 11.00000 -1.20000 AFIX 0 C71 1 0.775937 0.300354 0.082374 11.00000 0.05295 0.04232 = 0.03604 0.00350 0.01198 -0.00829 AFIX 43 H71 2 0.758817 0.289107 0.044287 11.00000 -1.20000 AFIX 0 C72 1 0.837543 0.292099 0.149557 11.00000 0.03618 0.03350 = 0.05346 -0.01217 0.00757 0.00372 AFIX 43 H72 2 0.862859 0.274839 0.157020 11.00000 -1.20000 AFIX 0 C73 1 0.826470 0.331363 0.195399 11.00000 0.04485 0.03966 = 0.03762 0.01095 0.01060 0.01092 AFIX 43 H73 2 0.843948 0.341912 0.233318 11.00000 -1.20000 AFIX 0 C74 1 0.705996 0.579326 0.486406 11.00000 0.04887 0.01517 = 0.03247 -0.00453 0.00437 0.00269 AFIX 23 H74A 2 0.732364 0.596284 0.488479 11.00000 -1.20000 H74B 2 0.691068 0.611748 0.505437 11.00000 -1.20000 AFIX 0 C75 1 0.598634 0.626235 0.308079 11.00000 0.04420 0.05554 = 0.05553 -0.00559 -0.00402 0.01276 AFIX 137 H75A 2 0.599625 0.652439 0.270379 11.00000 -1.50000 H75B 2 0.591892 0.653433 0.341745 11.00000 -1.50000 H75C 2 0.579167 0.592574 0.297173 11.00000 -1.50000 AFIX 0 C76 1 0.881025 0.412482 0.350614 11.00000 0.03617 0.03665 = 0.03787 -0.01319 0.00762 -0.01227 C77 1 0.897137 0.353426 0.357579 11.00000 0.04103 0.04365 = 0.03731 -0.00856 -0.00909 0.00404 C78 1 0.922781 0.333933 0.318635 11.00000 0.03658 0.05651 = 0.05354 0.00574 0.01773 0.00957 AFIX 43 H78 2 0.934726 0.293013 0.324986 11.00000 -1.20000 AFIX 0 C79 1 0.931021 0.374198 0.270333 11.00000 0.04630 0.03055 = 0.03868 -0.01289 0.00731 -0.00891 C80 1 0.913951 0.434289 0.263085 11.00000 0.03406 0.03740 = 0.03950 0.00194 0.00951 0.00303 AFIX 43 H80 2 0.919853 0.462788 0.231583 11.00000 -1.20000 AFIX 0 C81 1 0.887906 0.453463 0.302068 11.00000 0.03213 0.03588 = 0.03672 -0.00288 0.00300 -0.00394 C82 1 0.869760 0.516083 0.291926 11.00000 0.03861 0.04339 = 0.04073 -0.00440 -0.00240 0.00479 AFIX 43 H82 2 0.881901 0.546652 0.269243 11.00000 -1.20000 AFIX 0 C83 1 0.798130 0.618591 0.312759 11.00000 0.04110 0.04502 = 0.02710 0.00883 0.00955 0.01032 C84 1 0.784371 0.686603 0.297411 11.00000 0.03467 0.04063 = 0.05123 -0.00636 0.01855 -0.00616 C85 1 0.807485 0.734476 0.279419 11.00000 0.04545 0.04438 = 0.03987 0.01314 0.00910 0.00295 AFIX 43 H85 2 0.833492 0.725739 0.276576 11.00000 -1.20000 AFIX 0 C86 1 0.792316 0.794532 0.265801 11.00000 0.04982 0.06145 = 0.03860 -0.00276 -0.01126 -0.01516 AFIX 43 H86 2 0.808131 0.827701 0.254240 11.00000 -1.20000 AFIX 0 C87 1 0.731111 0.759746 0.286771 11.00000 0.05025 0.05542 = 0.04941 0.02725 0.02551 0.01779 AFIX 43 H87 2 0.705112 0.768571 0.289605 11.00000 -1.20000 AFIX 0 C88 1 0.746083 0.700052 0.300440 11.00000 0.04859 0.03454 = 0.04889 0.01814 0.01744 0.01429 AFIX 43 H88 2 0.730213 0.667078 0.312215 11.00000 -1.20000 AFIX 0 C89 1 0.890620 0.307305 0.404454 11.00000 0.05085 0.04825 = 0.03965 -0.00518 0.02195 0.01503 AFIX 3 H89A 2 0.863670 0.295085 0.394704 11.00000 -1.20000 H89B 2 0.905960 0.269165 0.401874 11.00000 -1.20000 AFIX 0 C90 1 0.958514 0.357508 0.225308 11.00000 0.04479 0.04802 = 0.02387 0.01493 0.01071 -0.00277 AFIX 137 H90A 2 0.977340 0.325795 0.245561 11.00000 -1.50000 H90B 2 0.971980 0.396375 0.215743 11.00000 -1.50000 H90C 2 0.943835 0.339661 0.185773 11.00000 -1.50000 AFIX 0 C91 1 0.698349 0.578305 0.779328 11.00000 0.03809 0.04793 = 0.04622 0.01627 0.00697 -0.01467 AFIX 137 H91A 2 0.675219 0.601198 0.758431 11.00000 -1.50000 H91B 2 0.709773 0.600863 0.818480 11.00000 -1.50000 H91C 2 0.691406 0.534563 0.789701 11.00000 -1.50000 AFIX 0 C92 1 0.671483 0.286001 0.457490 11.00000 0.05771 0.05046 = 0.04631 -0.01703 -0.00494 -0.00614 AFIX 137 H92A 2 0.675154 0.315695 0.423596 11.00000 -1.50000 H92B 2 0.655499 0.249824 0.439058 11.00000 -1.50000 H92C 2 0.696569 0.270037 0.479227 11.00000 -1.50000 AFIX 0 C93 1 0.509241 0.188720 0.316889 11.00000 0.05170 0.03721 = 0.05925 -0.00328 0.01328 0.00074 C94 1 0.491933 0.236967 0.276062 11.00000 0.06540 0.05202 = 0.05374 -0.02097 0.01465 -0.01923 C95 1 0.510247 0.259927 0.227965 11.00000 0.04850 0.07083 = 0.05035 -0.00013 0.01041 -0.00386 AFIX 43 H95 2 0.498229 0.291213 0.198550 11.00000 -1.20000 AFIX 0 C96 1 0.546860 0.235663 0.224111 11.00000 0.06296 0.03975 = 0.05933 -0.01407 0.01234 0.00484 C97 1 0.564336 0.189000 0.267117 11.00000 0.05140 0.03887 = 0.06114 0.00803 0.00394 -0.00675 AFIX 43 H97 2 0.589753 0.174679 0.266262 11.00000 -1.20000 AFIX 0 C98 1 0.544012 0.164253 0.310665 11.00000 0.05472 0.05440 = 0.06939 -0.00055 0.02181 0.00955 C99 1 0.562506 0.109380 0.350499 11.00000 0.06413 0.04931 = 0.07768 -0.01457 0.02032 0.00056 AFIX 43 H99 2 0.586845 0.093536 0.344819 11.00000 -1.20000 AFIX 0 C100 1 0.562647 0.029769 0.490417 11.00000 0.04692 0.05975 = 0.07316 0.00813 -0.00360 -0.01092 C101 1 0.588769 -0.003068 0.545395 11.00000 0.06103 0.06650 = 0.04799 -0.01208 -0.00111 -0.01174 C102 1 0.570369 -0.028561 0.594069 11.00000 0.05931 0.06294 = 0.05068 0.02099 -0.00769 0.00354 AFIX 43 H102 2 0.543267 -0.025481 0.590968 11.00000 -1.20000 AFIX 0 C103 1 0.592514 -0.057152 0.644603 11.00000 0.04294 0.04948 = 0.05038 0.00932 0.01984 0.01731 AFIX 43 H103 2 0.580573 -0.073583 0.677553 11.00000 -1.20000 AFIX 0 C104 1 0.649406 -0.041490 0.600926 11.00000 0.05758 0.04605 = 0.05688 -0.00964 0.00494 0.01090 AFIX 43 H104 2 0.676043 -0.049243 0.602385 11.00000 -1.20000 AFIX 0 C105 1 0.629320 -0.009373 0.550769 11.00000 0.05770 0.07486 = 0.04119 -0.00001 0.00741 0.02144 AFIX 43 H105 2 0.642057 0.008735 0.519551 11.00000 -1.20000 AFIX 0 C106 1 0.454803 0.261996 0.281286 11.00000 0.04130 0.04996 = 0.06451 0.01983 -0.00324 0.00381 AFIX 23 H10A 2 0.457953 0.297001 0.313116 11.00000 -1.20000 H10B 2 0.442252 0.280115 0.239836 11.00000 -1.20000 AFIX 0 C107 1 0.570853 0.259516 0.176963 11.00000 0.04119 0.05678 = 0.05380 0.01343 0.01476 0.01279 AFIX 137 H10C 2 0.564925 0.304766 0.167195 11.00000 -1.50000 H10D 2 0.564889 0.234133 0.137813 11.00000 -1.50000 H10E 2 0.598247 0.255060 0.195418 11.00000 -1.50000 AFIX 0 C108 1 0.964873 0.384477 0.075662 11.00000 0.05836 0.05610 = 0.08112 -0.00739 0.00757 0.00609 C109 1 0.964524 0.320057 0.049751 11.00000 0.05635 0.04840 = 0.05618 -0.01795 -0.00991 0.01848 C110 1 0.928898 0.295573 0.019746 11.00000 0.06889 0.03956 = 0.06074 -0.01632 0.01941 0.01314 AFIX 43 H110 2 0.927869 0.252930 0.003813 11.00000 -1.20000 AFIX 0 C111 1 0.895006 0.330718 0.012197 11.00000 0.04397 0.03824 = 0.05410 0.01202 -0.00867 -0.00308 C112 1 0.896820 0.393546 0.035603 11.00000 0.05379 0.04716 = 0.04415 0.00095 -0.00800 0.02193 AFIX 43 H112 2 0.874020 0.418682 0.030119 11.00000 -1.20000 AFIX 0 C113 1 0.931875 0.420337 0.067222 11.00000 0.05264 0.06136 = 0.06640 0.00158 0.01178 -0.00834 C114 1 0.931457 0.481482 0.095873 11.00000 0.05123 0.03980 = 0.06403 -0.00551 -0.01907 0.01838 AFIX 43 H114 2 0.907702 0.503557 0.093322 11.00000 -1.20000 AFIX 0 C115 1 0.983159 0.590657 0.198908 11.00000 0.05079 0.04828 = 0.07795 -0.01317 0.00151 0.01143 C116 1 0.980269 0.650109 0.234805 11.00000 0.05164 0.06362 = 0.06200 -0.00224 0.01711 -0.00410 C117 1 0.948678 0.690094 0.227001 11.00000 0.05390 0.07729 = 0.04724 0.00276 0.01175 0.01930 AFIX 43 H117 2 0.927444 0.681276 0.193869 11.00000 -1.20000 AFIX 0 C118 1 0.946877 0.743065 0.266161 11.00000 0.05034 0.04992 = 0.06478 0.00134 0.01020 -0.01126 AFIX 3 H118 2 0.925487 0.769895 0.259551 11.00000 -1.20000 AFIX 0 C119 1 1.009253 0.713924 0.325284 11.00000 0.06863 0.04729 = 0.07302 -0.00783 0.01480 0.00317 AFIX 43 H119 2 1.029364 0.721009 0.360728 11.00000 -1.20000 AFIX 0 C120 1 1.011427 0.663521 0.284938 11.00000 0.04064 0.03662 = 0.07293 -0.00460 -0.01501 0.00884 AFIX 43 H120 2 1.033889 0.637536 0.290630 11.00000 -1.20000 AFIX 0 C121 1 0.998180 0.282306 0.059859 11.00000 0.04232 0.06309 = 0.06439 -0.02522 0.00184 0.00032 AFIX 23 H12A 2 1.011472 0.285215 0.104759 11.00000 -1.20000 H12B 2 0.991813 0.236778 0.049659 11.00000 -1.20000 AFIX 0 C122 1 0.856525 0.310679 -0.018902 11.00000 0.07336 0.06691 = 0.04637 0.00113 -0.01353 -0.01401 AFIX 33 H12C 2 0.838255 0.345670 -0.016942 11.00000 -1.20000 H12D 2 0.856743 0.300073 -0.063459 11.00000 -1.20000 H12E 2 0.848749 0.272845 0.002822 11.00000 -1.20000 AFIX 0 C123 1 0.988153 0.759376 0.581019 10.40000 0.04191 0.03293 = 0.06008 0.01380 0.00034 0.01209 AFIX 3 H12L 2 1.012153 0.767306 0.590089 10.40000 -1.50000 H12M 2 0.983303 0.737836 0.546739 10.40000 -1.50000 H12N 2 0.981493 0.737986 0.611019 10.40000 -1.50000 AFIX 0 C124 1 0.567222 0.693866 0.537252 10.40000 0.05433 0.05580 = 0.05523 0.00047 0.01140 0.00015 AFIX 3 H12O 2 0.557032 0.664275 0.504002 10.40000 -1.50000 H12P 2 0.573472 0.671265 0.576891 10.40000 -1.50000 H12Q 2 0.548342 0.726305 0.540352 10.40000 -1.50000 AFIX 0 C125 1 0.475810 0.381930 0.112084 10.40000 0.06079 0.06082 = 0.06171 0.00144 0.01077 0.00085 AFIX 3 H12R 2 0.484700 0.414960 0.142544 10.40000 -1.50000 H12S 2 0.462870 0.401140 0.073174 10.40000 -1.50000 H12T 2 0.458270 0.354250 0.128584 10.40000 -1.50000 AFIX 0 C126 1 0.667795 0.814980 0.431082 10.40000 0.03419 0.04126 = 0.03937 -0.00440 0.00396 0.01092 AFIX 3 H12U 2 0.667625 0.834130 0.471862 10.40000 -1.50000 H12V 2 0.642475 0.799510 0.413482 10.40000 -1.50000 H12W 2 0.675405 0.846450 0.403051 10.40000 -1.50000 AFIX 0 PART 1 C127 1 0.777078 0.895933 0.408954 10.20000 0.05008 0.04948 = 0.04967 -0.00003 0.00908 -0.00019 AFIX 3 H12F 2 0.771228 0.909254 0.449044 10.20000 -1.50000 H12G 2 0.756908 0.868544 0.387594 10.20000 -1.50000 H12H 2 0.779128 0.933014 0.383144 10.20000 -1.50000 AFIX 0 PART 2 C128 1 0.830966 0.930413 0.456083 10.20000 0.02296 0.02258 = 0.02324 0.00040 0.00332 -0.00053 AFIX 3 H12I 2 0.812200 0.966380 0.441790 10.20000 -1.50000 H12J 2 0.855530 0.945920 0.450240 10.20000 -1.50000 H12K 2 0.831600 0.928590 0.502700 10.20000 -1.50000 AFIX 0 PART 0 ER1 3 0.730119 0.522114 0.638755 11.00000 0.04332 0.03868 = 0.03662 -0.01009 -0.00597 -0.00727 ER2 3 0.666479 0.428718 0.525193 11.00000 0.03881 0.04359 = 0.04131 -0.01099 -0.00599 -0.00874 ER3 3 0.760547 0.456602 0.503980 11.00000 0.03767 0.03587 = 0.03697 -0.00771 0.00872 0.00818 ER4 3 0.853493 0.407042 0.493428 11.00000 0.03702 0.03701 = 0.03626 -0.00745 0.00915 0.00777 ER5 3 0.793595 0.474532 0.360558 11.00000 0.03870 0.03620 = 0.03705 -0.00749 0.00863 0.00898 N1 4 0.682438 0.607307 0.626418 11.00000 0.04863 0.04817 = 0.05356 0.01386 0.00142 -0.01323 N2 4 0.692719 0.670047 0.616187 11.00000 0.04741 0.03764 = 0.06060 0.01184 0.02456 0.03161 AFIX 43 H2 2 0.676009 0.701656 0.608227 11.00000 -1.20000 AFIX 0 N3 4 0.795606 0.852397 0.611068 11.00000 0.05029 0.04213 = 0.04162 -0.01515 0.01122 0.01619 N4 4 0.790392 0.505794 0.719638 11.00000 0.04418 0.04428 = 0.03622 0.00430 0.01179 0.00651 N5 4 0.787235 0.472507 0.775329 11.00000 0.03738 0.04715 = 0.02746 0.01867 0.00213 0.00248 AFIX 43 H5A 2 0.806469 0.467640 0.807563 11.00000 -1.20000 AFIX 0 N6 4 0.726475 0.347006 0.936186 11.00000 0.05229 0.04075 = 0.05241 0.02075 0.02099 0.00008 N7 4 0.891428 0.432440 0.600532 11.00000 0.03193 0.05355 = 0.03202 0.02325 0.00384 -0.01154 N8 4 0.926056 0.464439 0.602225 11.00000 0.04287 0.03972 = 0.03512 0.01374 -0.00401 -0.00899 AFIX 43 H8 2 0.944587 0.466885 0.635842 11.00000 -1.20000 AFIX 0 PART 1 N9 4 1.027766 0.606384 0.538092 10.50000 0.04121 0.03828 = 0.04539 -0.01655 0.00608 0.00937 PART 0 N10 4 0.632160 0.440190 0.414984 11.00000 0.03803 0.04740 = 0.04620 0.01173 -0.00414 -0.00756 N11 4 0.599221 0.481665 0.401545 11.00000 0.04609 0.06356 = 0.03669 -0.00873 -0.00988 0.02272 AFIX 43 H11A 2 0.586659 0.492458 0.363565 11.00000 -1.20000 AFIX 0 N12 4 0.484607 0.608718 0.439959 11.00000 0.05121 0.06165 = 0.05405 -0.01954 -0.02119 0.01653 N13 4 0.738499 0.464658 0.269739 11.00000 0.03652 0.03499 = 0.03840 -0.00531 -0.00283 0.00408 N14 4 0.742279 0.430405 0.219301 11.00000 0.04203 0.05280 = 0.02343 0.00852 0.00076 0.01687 AFIX 43 H14 2 0.725658 0.428745 0.183216 11.00000 -1.20000 AFIX 0 N15 4 0.812877 0.277323 0.093365 11.00000 0.03617 0.02926 = 0.04249 -0.01248 0.00921 -0.00904 N16 4 0.839953 0.533669 0.309946 11.00000 0.04626 0.04045 = 0.03566 -0.00947 0.00278 0.01998 N17 4 0.832863 0.599387 0.295516 11.00000 0.04899 0.03531 = 0.04801 -0.01446 0.01081 0.00273 AFIX 43 H17 2 0.848052 0.624584 0.278217 11.00000 -1.20000 AFIX 0 PART 1 N18 4 0.754179 0.807477 0.268688 10.50000 0.04768 0.04295 = 0.04881 0.01002 0.00539 0.01248 PART 0 N19 4 0.544427 0.082588 0.394463 11.00000 0.05855 0.06439 = 0.04772 -0.01876 0.02390 -0.02017 N20 4 0.574833 0.048359 0.435804 11.00000 0.06842 0.10340 = 0.04868 0.00137 0.03215 0.04405 AFIX 43 H20B 2 0.597801 0.040579 0.427207 11.00000 -1.20000 AFIX 0 N21 4 0.632577 -0.063481 0.650218 11.00000 0.05618 0.05831 = 0.06213 -0.01052 -0.01221 0.00635 N22 4 0.962778 0.507800 0.125412 11.00000 0.05330 0.06274 = 0.05355 0.01366 0.01792 0.00572 N23 4 0.952385 0.567912 0.151261 11.00000 0.04934 0.05257 = 0.06803 -0.00083 -0.02627 -0.00552 AFIX 43 H23 2 0.930228 0.587701 0.139330 11.00000 -1.20000 AFIX 0 N24 4 0.976457 0.756083 0.313860 11.00000 0.04286 0.05997 = 0.05968 0.01468 0.01046 0.00064 O1 5 0.640969 0.369813 0.607508 11.00000 0.04001 0.04224 = 0.05326 -0.00136 0.00642 -0.00075 O2 5 0.668339 0.482546 0.621820 11.00000 0.02723 0.05239 = 0.05486 -0.00266 0.00336 0.00896 O3 5 0.750967 0.625746 0.630096 11.00000 0.05726 0.03653 = 0.03948 0.01581 0.02015 -0.00029 O4 5 0.814348 0.499779 0.467330 11.00000 0.04473 0.02164 = 0.03961 -0.00064 0.00489 -0.01440 O5 5 0.783808 0.526823 0.586488 11.00000 0.03568 0.03943 = 0.03377 0.00537 -0.00781 -0.00537 O6 5 0.726639 0.444857 0.722305 11.00000 0.03545 0.04949 = 0.03026 -0.01058 -0.00283 -0.01091 O7 5 0.730637 0.419973 0.586331 11.00000 0.04798 0.03304 = 0.02833 -0.00376 0.00093 0.00905 O8 5 0.811058 0.401417 0.565700 11.00000 0.03436 0.03826 = 0.03473 -0.01216 0.01036 -0.00555 O9 5 0.901391 0.485146 0.496299 11.00000 0.04380 0.03647 = 0.03290 -0.00650 0.01036 0.01096 O10 5 0.789632 0.393705 0.436898 11.00000 0.03318 0.03141 = 0.03380 -0.00878 0.00964 0.01328 O11 5 0.707421 0.395063 0.457410 11.00000 0.03713 0.03704 = 0.03537 0.01430 -0.00291 -0.00409 O12 5 0.611715 0.496820 0.513319 11.00000 0.04603 0.05506 = 0.04517 0.01043 0.01483 -0.01031 O13 5 0.707823 0.523134 0.521542 11.00000 0.03454 0.04485 = 0.03000 0.01715 0.01854 0.01074 O14 5 0.740273 0.500471 0.404293 11.00000 0.02224 0.03724 = 0.03315 -0.01207 -0.01164 0.01185 O15 5 0.799044 0.399594 0.286404 11.00000 0.04224 0.04031 = 0.02904 -0.00118 0.00253 0.01365 PART 1 O16 5 0.899576 0.332501 0.463945 10.50000 0.03996 0.05926 = 0.04831 -0.00588 0.01664 0.01954 PART 0 O17 5 0.854863 0.426629 0.387880 11.00000 0.04562 0.03994 = 0.03758 0.01398 0.01313 0.00757 O18 5 0.779743 0.579884 0.342424 11.00000 0.03152 0.04381 = 0.03366 0.00828 -0.01201 0.01902 PART 1 O19 5 0.726229 0.575750 0.736527 10.50000 0.03883 0.05322 = 0.04568 -0.00971 0.01071 -0.00445 PART 0 O20 5 0.653314 0.317925 0.500995 11.00000 0.04632 0.05269 = 0.06041 -0.01177 0.00978 0.00421 AFIX 3 H20A 2 0.659054 0.294555 0.540825 11.00000 -1.20000 AFIX 0 O21 5 0.432000 0.215018 0.299079 11.00000 0.04913 0.07667 = 0.06375 0.00928 0.00857 0.01226 O22 5 0.487926 0.162871 0.356707 11.00000 0.05827 0.07520 = 0.05240 0.00679 0.01808 -0.00718 AFIX 3 H22A 2 0.498376 0.130981 0.385157 11.00000 -1.20000 AFIX 0 O23 5 0.530309 0.048835 0.498702 11.00000 0.05451 0.06285 = 0.06316 0.00331 0.01360 0.01087 O24 5 1.021300 0.306655 0.019738 11.00000 0.04466 0.07586 = 0.05457 -0.01828 -0.00479 0.01232 O25 5 0.999943 0.407106 0.098847 11.00000 0.06301 0.05358 = 0.05778 0.00275 -0.01101 0.00633 AFIX 3 H25A 2 1.001953 0.449786 0.111767 11.00000 -1.20000 AFIX 0 O26 5 1.012381 0.554719 0.210200 11.00000 0.05776 0.06708 = 0.05650 0.02606 -0.01328 -0.01409 O27 5 0.609300 0.734506 0.523014 10.40000 0.04356 0.05351 = 0.07772 0.03265 -0.02089 0.01341 AFIX 3 H27A 2 0.605680 0.780166 0.520104 10.40000 -1.20000 AFIX 0 O28 5 0.966496 0.821643 0.575950 10.40000 0.04634 0.09660 = 0.06562 -0.03289 -0.00463 -0.00130 AFIX 3 H28A 2 0.953326 0.823443 0.538500 10.40000 -1.20000 AFIX 0 O29 5 0.511587 0.350396 0.099866 10.40000 0.05822 0.06609 = 0.06571 -0.01237 0.01257 0.00621 AFIX 3 H29 2 0.516987 0.325026 0.065106 10.40000 -1.20000 AFIX 0 O30 5 0.695924 0.761067 0.436782 10.40000 0.03625 0.10967 = 0.03546 0.00323 0.00921 0.00273 AFIX 3 H30 2 0.697384 0.715107 0.439082 10.40000 -1.20000 AFIX 0 O31 5 0.818615 0.862562 0.418189 10.40000 0.05705 0.05237 = 0.05722 -0.00260 0.02046 0.00273 AFIX 3 H31A 2 0.838035 0.837922 0.421459 10.20000 -1.20000 H31B 2 0.815215 0.825722 0.400989 10.20000 -1.20000 AFIX 0 O1W 5 1.000000 0.000000 0.500000 10.30000 0.04414 0.05986 = 0.06109 0.03052 0.00306 -0.00626 AFIX 3 H1WA 2 0.976500 -0.011060 0.490240 10.30000 -1.20000 H1WB 2 1.002420 0.038760 0.488990 10.30000 -1.20000 AFIX 0 O2W 5 1.046078 0.472018 0.224924 10.30000 0.04710 0.05334 = 0.06618 0.02045 0.01249 0.02782 AFIX 3 H2WA 2 1.027838 0.479628 0.244824 10.30000 -1.20000 H2WB 2 1.064588 0.497748 0.237554 10.30000 -1.20000 AFIX 0 O3W 5 0.699810 0.452513 0.069958 10.40000 0.04194 0.05141 = 0.06799 0.02214 -0.01173 0.01123 AFIX 3 H3WA 2 0.698050 0.443423 0.108048 10.40000 -1.20000 H3WB 2 0.726989 0.453473 0.070278 10.40000 -1.20000 AFIX 0 O4W 5 0.617867 0.164102 0.549308 10.30000 0.04300 0.04478 = 0.14632 0.01344 0.02021 0.00899 AFIX 3 H4WA 2 0.640646 0.151752 0.548088 10.30000 -1.20000 H4WB 2 0.601976 0.143212 0.522058 10.30000 -1.20000 AFIX 0 O5W 5 0.548187 0.385207 0.386997 10.30000 0.04197 0.03410 = 0.05407 -0.00567 0.00250 -0.01940 AFIX 3 H5WA 2 0.526517 0.372767 0.366507 10.30000 -1.20000 H5WB 2 0.556507 0.358227 0.416137 10.30000 -1.20000 AFIX 0 O6W 5 0.539669 0.380256 0.216389 10.40000 0.04399 0.05721 = 0.05320 0.03598 0.01631 0.01107 AFIX 3 H6WA 2 0.562309 0.390706 0.234429 10.40000 -1.20000 H6WB 2 0.524809 0.412416 0.215609 10.40000 -1.20000 AFIX 0 O7W 5 0.542384 0.205270 0.464669 10.30000 0.06678 0.04185 = 0.08529 0.00547 -0.02606 -0.01613 AFIX 3 H7WA 2 0.518934 0.208850 0.468269 10.30000 -1.20000 H7WB 2 0.551674 0.242260 0.460199 10.30000 -1.20000 AFIX 0 O8W 5 0.632211 0.514664 0.850397 10.30000 0.04736 0.07408 = 0.03478 -0.02505 -0.00256 -0.01239 AFIX 3 H8WA 2 0.613451 0.512964 0.819217 10.30000 -1.20000 H8WB 2 0.646641 0.482134 0.849517 10.30000 -1.20000 AFIX 0 O9W 5 0.915358 0.428820 0.877873 10.30000 0.03855 0.08073 = 0.02051 0.00348 0.00443 0.03170 AFIX 3 H9WA 2 0.932458 0.457990 0.884113 10.30000 -1.20000 H9WB 2 0.913228 0.411980 0.913223 10.30000 -1.20000 AFIX 0 O10W 5 0.538117 0.516551 0.232071 10.30000 0.06328 0.04305 = 0.06232 0.01263 0.02455 -0.02471 AFIX 3 H10F 2 0.516887 0.521211 0.206321 10.30000 -1.20000 H10G 2 0.538097 0.480901 0.251311 10.30000 -1.20000 AFIX 0 O11W 5 0.608202 0.690902 0.696118 10.30000 0.03756 0.11438 = 0.04153 -0.02201 0.01117 0.03316 AFIX 3 H11B 2 0.626232 0.692492 0.728438 10.30000 -1.20000 H11C 2 0.617352 0.697832 0.662698 10.30000 -1.20000 AFIX 0 O12W 5 0.667870 0.554211 -0.007392 10.30000 0.05143 0.06982 = 0.03571 -0.01305 0.01792 -0.00484 AFIX 3 H12X 2 0.686440 0.542011 -0.024702 10.30000 -1.20000 H12Y 2 0.656600 0.587901 -0.023802 10.30000 -1.20000 AFIX 0 O13W 5 0.822192 0.495868 0.126299 10.30000 0.04223 0.02040 = 0.04331 -0.01363 -0.00577 0.00853 AFIX 3 H13A 2 0.811122 0.496018 0.158359 10.30000 -1.20000 H13B 2 0.839962 0.467838 0.131599 10.30000 -1.20000 AFIX 0 O14W 5 0.891427 0.664786 0.343853 10.30000 0.06812 0.04666 = 0.05432 0.00388 0.03842 0.02611 AFIX 3 H14C 2 0.873497 0.642506 0.354453 10.30000 -1.20000 H14D 2 0.900987 0.689376 0.374433 10.30000 -1.20000 AFIX 0 O15W 5 0.879671 0.873723 0.354180 10.30000 0.03997 0.04554 = 0.07725 -0.00932 0.01477 0.00010 AFIX 3 H15D 2 0.889311 0.899583 0.383540 10.30000 -1.20000 H15E 2 0.888011 0.836083 0.363730 10.30000 -1.20000 AFIX 0 O16W 5 0.894357 0.729850 0.466404 10.30000 0.04899 0.05152 = 0.04516 0.01341 0.01041 -0.02881 AFIX 3 H16A 2 0.913560 0.752590 0.461880 10.30000 -1.20000 H16B 2 0.875730 0.754890 0.471100 10.30000 -1.20000 AFIX 0 PART 2 O16A 5 0.899576 0.332501 0.463945 10.50000 0.03996 0.05926 = 0.04831 -0.00588 0.01664 0.01954 N9A 4 1.027766 0.606384 0.538092 10.50000 0.04121 0.03828 = 0.04539 -0.01655 0.00608 0.00937 O19A 5 0.726229 0.575750 0.736527 10.50000 0.03883 0.05322 = 0.04568 -0.00971 0.01071 -0.00445 N18A 4 0.754179 0.807477 0.268688 10.50000 0.04768 0.04295 = 0.04881 0.01002 0.00539 0.01248 HKLF 4 REM www in P2(1)/c REM wR2 = 0.1303, GooF = S = 0.951, Restrained GooF = 0.950 for all data REM R1 = 0.0545 for 20709 Fo > 4sig(Fo) and 0.0692 for all 35297 data REM 1841 parameters refined using 45 restraints END WGHT 0.0646 0.0000 REM Highest difference peak 0.858, deepest hole -0.997, 1-sigma level 0.143 Q1 1 0.7715 0.4855 0.3671 11.00000 0.05 0.78 Q2 1 0.6439 0.4185 0.5021 11.00000 0.05 0.78 Q3 1 0.8487 0.2004 0.0181 11.00000 0.05 0.75 Q4 1 0.7415 0.4652 0.5048 11.00000 0.05 0.72 Q5 1 0.8200 0.2093 0.0567 11.00000 0.05 0.71 Q6 1 0.7161 0.5200 0.6290 11.00000 0.05 0.68 Q7 1 0.6312 0.3168 0.5750 11.00000 0.05 0.64 Q8 1 0.8329 0.4122 0.4862 11.00000 0.05 0.63 Q9 1 1.0303 0.5266 0.2866 11.00000 0.05 0.63 Q10 1 0.4272 0.5936 0.4648 11.00000 0.05 0.62 ; _shelx_res_checksum 48040 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.63993(17) 0.4948(3) 0.6546(3) 0.0370(15) Uani 1 1 d . . . . . C2 C 0.6215(2) 0.4419(4) 0.6744(4) 0.0530(19) Uani 1 1 d . . . . . C3 C 0.5877(2) 0.4547(4) 0.7021(3) 0.0527(19) Uani 1 1 d . . . . . H3 H 0.574053 0.420247 0.716822 0.063 Uiso 1 1 calc R U . . . C4 C 0.57543(18) 0.5170(4) 0.7071(3) 0.0483(18) Uani 1 1 d . . . . . C5 C 0.59375(18) 0.5680(3) 0.6860(3) 0.0418(16) Uani 1 1 d . . . . . H5 H 0.584336 0.610280 0.689361 0.050 Uiso 1 1 calc R U . . . C6 C 0.6274(2) 0.5572(4) 0.6585(3) 0.0471(18) Uani 1 1 d . . . . . C7 C 0.64822(18) 0.6108(3) 0.6416(3) 0.0429(17) Uani 1 1 d . . . . . H7 H 0.636583 0.651954 0.641319 0.052 Uiso 1 1 calc R U . . . C8 C 0.73343(19) 0.6783(3) 0.6199(3) 0.0402(16) Uani 1 1 d . . . . . C9 C 0.7523(2) 0.7384(3) 0.6142(3) 0.0499(18) Uani 1 1 d . . . . . C10 C 0.7358(2) 0.8000(3) 0.6199(3) 0.0451(17) Uani 1 1 d . . . . . H10 H 0.709553 0.803110 0.624173 0.054 Uiso 1 1 calc R U . . . C11 C 0.7571(2) 0.8545(3) 0.6192(3) 0.0462(18) Uani 1 1 d . . . . . H11 H 0.745583 0.894879 0.624266 0.055 Uiso 1 1 calc R U . . . C12 C 0.8120(2) 0.7925(3) 0.6035(3) 0.053(2) Uani 1 1 d . . . . . H12 H 0.837856 0.789789 0.596990 0.064 Uiso 1 1 calc R U . . . C13 C 0.7901(2) 0.7357(3) 0.6057(3) 0.0497(18) Uani 1 1 d . . . . . H13 H 0.801613 0.695161 0.601188 0.060 Uiso 1 1 calc R U . . . C14 C 0.6357(2) 0.3784(4) 0.6697(3) 0.0503(19) Uani 1 1 d . . . . . H14A H 0.660453 0.372745 0.699612 0.060 Uiso 1 1 calc R U . . . H14B H 0.617059 0.346710 0.680297 0.060 Uiso 1 1 calc R U . . . C15 C 0.54078(19) 0.5259(4) 0.7387(3) 0.055(2) Uani 1 1 d . . . . . H15A H 0.542177 0.568096 0.759249 0.082 Uiso 1 1 calc R U . . . H15B H 0.540591 0.492313 0.770622 0.082 Uiso 1 1 calc R U . . . H15C H 0.517164 0.523195 0.706501 0.082 Uiso 1 1 calc R U . . . C16 C 0.82158(18) 0.5525(3) 0.6080(3) 0.0364(15) Uani 1 1 d . . . . . C17 C 0.83773(18) 0.5750(3) 0.5572(3) 0.0386(16) Uani 1 1 d . . . . . C18 C 0.87354(17) 0.6086(3) 0.5725(3) 0.0367(15) Uani 1 1 d . . . . . H18 H 0.885145 0.625853 0.539496 0.044 Uiso 1 1 calc R U . . . C19 C 0.89166(17) 0.6161(3) 0.6369(3) 0.0386(16) Uani 1 1 d . . . . . C20 C 0.87367(18) 0.5911(3) 0.6837(3) 0.0418(17) Uani 1 1 d . . . . . H20 H 0.885848 0.595760 0.726955 0.050 Uiso 1 1 calc R U . . . C21 C 0.8382(2) 0.5591(3) 0.6699(3) 0.0411(16) Uani 1 1 d . . . . . C22 C 0.82347(19) 0.5279(3) 0.7202(3) 0.0428(17) Uani 1 1 d . . . . . H22 H 0.841164 0.523368 0.759181 0.051 Uiso 1 1 calc R U . . . C23 C 0.75132(19) 0.4485(3) 0.7744(3) 0.0422(17) Uani 1 1 d . . . . . C24 C 0.74270(19) 0.4133(3) 0.8307(3) 0.0429(17) Uani 1 1 d . . . . . C25 C 0.7709(2) 0.4098(3) 0.8900(3) 0.0519(19) Uani 1 1 d . . . . . H25 H 0.794435 0.432902 0.893744 0.062 Uiso 1 1 calc R U . . . C26 C 0.7641(2) 0.3747(4) 0.9390(4) 0.057(2) Uani 1 1 d . . . . . H26 H 0.778572 0.371204 0.979864 0.069 Uiso 1 1 d R U . . . C27 C 0.6996(2) 0.3478(3) 0.8808(3) 0.0493(19) Uani 1 1 d . . . . . H27 H 0.675528 0.326964 0.878570 0.059 Uiso 1 1 calc R U . . . C28 C 0.7084(2) 0.3802(4) 0.8272(3) 0.055(2) Uani 1 1 d . . . . . H28 H 0.690453 0.379220 0.788225 0.066 Uiso 1 1 calc R U . . . C29 C 0.82642(17) 0.5576(3) 0.4894(3) 0.0403(16) Uani 1 1 d . . . . . H29A H 0.805791 0.588036 0.471163 0.048 Uiso 1 1 calc R U . . . H29B H 0.848835 0.568032 0.469519 0.048 Uiso 1 1 calc R U . . . C30 C 0.92908(19) 0.6508(3) 0.6547(3) 0.0465(18) Uani 1 1 d . . . . . H30A H 0.935772 0.627044 0.693630 0.070 Uiso 1 1 d R U . . . H30B H 0.946502 0.639963 0.626860 0.070 Uiso 1 1 d R U . . . H30C H 0.930822 0.695934 0.663820 0.070 Uiso 1 1 d R U . . . C31 C 0.81684(18) 0.3825(3) 0.6288(3) 0.0364(15) Uani 1 1 d . . . . . C32 C 0.78356(17) 0.3566(3) 0.6485(3) 0.0342(15) Uani 1 1 d . . . . . C33 C 0.78855(18) 0.3335(3) 0.7089(3) 0.0353(15) Uani 1 1 d . . . . . H33 H 0.766377 0.319008 0.723942 0.042 Uiso 1 1 calc R U . . . C34 C 0.82291(18) 0.3298(3) 0.7492(3) 0.0403(16) Uani 1 1 d . . . . . C35 C 0.85469(19) 0.3526(3) 0.7295(3) 0.0453(17) Uani 1 1 d . . . . . H35 H 0.879099 0.349191 0.756759 0.054 Uiso 1 1 calc R U . . . C36 C 0.85197(18) 0.3813(3) 0.6693(3) 0.0347(15) Uani 1 1 d . . . . . C37 C 0.88624(18) 0.4114(3) 0.6519(3) 0.0371(16) Uani 1 1 d . . . . . H37 H 0.907715 0.415226 0.685696 0.045 Uiso 1 1 calc R U . . . C38 C 0.92743(18) 0.4915(3) 0.5448(3) 0.0387(16) Uani 1 1 d . . . . . C39 C 0.96239(19) 0.5336(3) 0.5430(3) 0.0436(17) Uani 1 1 d . . . . . C40 C 0.9801(2) 0.5639(4) 0.5953(4) 0.062(2) Uani 1 1 d . . . . . H40 H 0.970367 0.560326 0.633708 0.075 Uiso 1 1 calc R U . . . C41 C 1.0137(2) 0.6016(4) 0.5938(4) 0.063(2) Uani 1 1 d . . . . . H41 H 1.026326 0.623186 0.630937 0.076 Uiso 1 1 calc R U . A 1 C42 C 1.00945(18) 0.5767(4) 0.4835(4) 0.064(2) Uani 1 1 d . . . . . H42 H 1.019288 0.580449 0.445269 0.076 Uiso 1 1 calc R U . B 1 C43 C 0.9767(2) 0.5416(3) 0.4849(4) 0.057(2) Uani 1 1 d . . . . . H43 H 0.963422 0.522293 0.446924 0.069 Uiso 1 1 calc R U . . . C44 C 0.74263(17) 0.3593(3) 0.6071(3) 0.0374(15) Uani 1 1 d . . . . . H44A H 0.742029 0.331260 0.569594 0.045 Uiso 1 1 calc R U . . . H44B H 0.724094 0.341649 0.632122 0.045 Uiso 1 1 calc R U . . . C45 C 0.82835(19) 0.2996(3) 0.8112(3) 0.0447(17) Uani 1 1 d . . . . . H45A H 0.855489 0.302734 0.831648 0.067 Uiso 1 1 calc R U . . . H45B H 0.812367 0.321385 0.837549 0.067 Uiso 1 1 calc R U . . . H45C H 0.820869 0.254364 0.806330 0.067 Uiso 1 1 calc R U . . . C46 C 0.70171(16) 0.3686(3) 0.3984(3) 0.0301(14) Uani 1 1 d . . . . . C47 C 0.73194(18) 0.3363(3) 0.3813(3) 0.0357(15) Uani 1 1 d . . . . . C48 C 0.72881(17) 0.3073(3) 0.3206(3) 0.0418(17) Uani 1 1 d . . . . . H48 H 0.749836 0.284193 0.309667 0.050 Uiso 1 1 calc R U . . . C49 C 0.6951(2) 0.3132(3) 0.2781(3) 0.0484(18) Uani 1 1 d . . . . . C50 C 0.66462(18) 0.3461(3) 0.2952(3) 0.0446(17) Uani 1 1 d . . . . . H50 H 0.641096 0.349327 0.265549 0.054 Uiso 1 1 calc R U . . . C51 C 0.66751(18) 0.3749(3) 0.3551(3) 0.0403(16) Uani 1 1 d . . . . . C52 C 0.63705(18) 0.4152(3) 0.3625(3) 0.0437(17) Uani 1 1 d . . . . . H52 H 0.618474 0.424704 0.325583 0.052 Uiso 1 1 calc R U . . . C53 C 0.5906(2) 0.5022(3) 0.4608(3) 0.0457(17) Uani 1 1 d . . . . . C54 C 0.5527(2) 0.5387(4) 0.4556(4) 0.059(2) Uani 1 1 d . . . . . C55 C 0.5402(2) 0.5598(4) 0.5105(4) 0.061(2) Uani 1 1 d . . . . . H55 H 0.554534 0.550983 0.551732 0.073 Uiso 1 1 calc R U . . . C56 C 0.5049(2) 0.5951(3) 0.5019(4) 0.054(2) Uani 1 1 d . . . . . H56 H 0.495127 0.609442 0.537928 0.065 Uiso 1 1 calc R U . . . C57 C 0.4976(2) 0.5890(4) 0.3860(4) 0.054(2) Uani 1 1 d . . . . . H57 H 0.483712 0.598605 0.344586 0.065 Uiso 1 1 calc R U . . . C58 C 0.5326(2) 0.5537(4) 0.3952(4) 0.058(2) Uani 1 1 d . . . . . H58 H 0.537706 0.546267 0.353743 0.070 Uiso 1 1 d R U . . . C59 C 0.76925(18) 0.3382(3) 0.4241(3) 0.0385(16) Uani 1 1 d . . . . . H59A H 0.765307 0.320751 0.465391 0.046 Uiso 1 1 calc R U . . . H59B H 0.786181 0.307580 0.407002 0.046 Uiso 1 1 calc R U . . . C60 C 0.68926(18) 0.2816(3) 0.2124(3) 0.0446(17) Uani 1 1 d . . . . . H60A H 0.680307 0.237440 0.215338 0.067 Uiso 1 1 calc R U . . . H60B H 0.713719 0.281443 0.196990 0.067 Uiso 1 1 calc R U . . . H60C H 0.670045 0.305892 0.182654 0.067 Uiso 1 1 calc R U . . . C61 C 0.70598(18) 0.5303(3) 0.3784(3) 0.0393(16) Uani 1 1 d . . . . . C62 C 0.68805(19) 0.5695(3) 0.4198(3) 0.0392(16) Uani 1 1 d . . . . . C63 C 0.65475(18) 0.6008(3) 0.3955(3) 0.0378(15) Uani 1 1 d . . . . . H63 H 0.642746 0.626774 0.422709 0.045 Uiso 1 1 calc R U . . . C64 C 0.6380(2) 0.5955(3) 0.3314(3) 0.0455(18) Uani 1 1 d . . . . . C65 C 0.6545(2) 0.5572(3) 0.2908(3) 0.0462(18) Uani 1 1 d . . . . . H65 H 0.642365 0.552414 0.247519 0.055 Uiso 1 1 calc R U . . . C66 C 0.68947(18) 0.5255(3) 0.3144(3) 0.0388(16) Uani 1 1 d . . . . . C67 C 0.70103(18) 0.4895(3) 0.2660(3) 0.0403(16) Uani 1 1 d . . . . . H67 H 0.682601 0.481317 0.228545 0.048 Uiso 1 1 calc R U . . . C68 C 0.77665(18) 0.3978(3) 0.2329(3) 0.0384(16) Uani 1 1 d . . . . . C69 C 0.78792(18) 0.3554(3) 0.1837(3) 0.0360(15) Uani 1 1 d . . . . . C70 C 0.7633(2) 0.3401(3) 0.1266(3) 0.0436(17) Uani 1 1 d . . . . . H70 H 0.737869 0.356944 0.118005 0.052 Uiso 1 1 calc R U . . . C71 C 0.77594(19) 0.3004(3) 0.0824(3) 0.0433(17) Uani 1 1 d . . . . . H71 H 0.758817 0.289107 0.044287 0.052 Uiso 1 1 calc R U . . . C72 C 0.83754(18) 0.2921(3) 0.1496(3) 0.0411(16) Uani 1 1 d . . . . . H72 H 0.862859 0.274839 0.157020 0.049 Uiso 1 1 calc R U . . . C73 C 0.82647(19) 0.3314(3) 0.1954(3) 0.0403(16) Uani 1 1 d . . . . . H73 H 0.843948 0.341912 0.233318 0.048 Uiso 1 1 calc R U . . . C74 C 0.70600(18) 0.5793(3) 0.4864(3) 0.0326(14) Uani 1 1 d . . . . . H74A H 0.732364 0.596284 0.488479 0.039 Uiso 1 1 calc R U . . . H74B H 0.691068 0.611748 0.505437 0.039 Uiso 1 1 calc R U . . . C75 C 0.59863(19) 0.6262(4) 0.3081(3) 0.053(2) Uani 1 1 d . . . . . H75A H 0.599625 0.652439 0.270379 0.080 Uiso 1 1 calc R U . . . H75B H 0.591892 0.653433 0.341745 0.080 Uiso 1 1 calc R U . . . H75C H 0.579167 0.592574 0.297173 0.080 Uiso 1 1 calc R U . . . C76 C 0.88103(18) 0.4125(3) 0.3506(3) 0.0368(15) Uani 1 1 d . . . . . C77 C 0.89714(19) 0.3534(3) 0.3576(3) 0.0428(17) Uani 1 1 d . . . . . C78 C 0.92278(18) 0.3339(4) 0.3186(3) 0.0477(18) Uani 1 1 d . . . . . H78 H 0.934726 0.293013 0.324986 0.057 Uiso 1 1 calc R U . . . C79 C 0.93102(18) 0.3742(3) 0.2703(3) 0.0386(16) Uani 1 1 d . . . . . C80 C 0.91395(17) 0.4343(3) 0.2631(3) 0.0366(15) Uani 1 1 d . . . . . H80 H 0.919853 0.462788 0.231583 0.044 Uiso 1 1 calc R U . . . C81 C 0.88791(17) 0.4535(3) 0.3021(3) 0.0353(15) Uani 1 1 d . . . . . C82 C 0.86976(18) 0.5161(3) 0.2919(3) 0.0422(16) Uani 1 1 d . . . . . H82 H 0.881901 0.546652 0.269243 0.051 Uiso 1 1 calc R U . . . C83 C 0.79813(18) 0.6186(3) 0.3128(3) 0.0373(15) Uani 1 1 d . . . . . C84 C 0.78437(18) 0.6866(3) 0.2974(3) 0.0408(16) Uani 1 1 d . . . . . C85 C 0.8075(2) 0.7345(3) 0.2794(3) 0.0431(17) Uani 1 1 d . . . . . H85 H 0.833492 0.725739 0.276576 0.052 Uiso 1 1 calc R U . . . C86 C 0.7923(2) 0.7945(4) 0.2658(3) 0.0524(19) Uani 1 1 d . . . . . H86 H 0.808131 0.827701 0.254240 0.063 Uiso 1 1 calc R U . C 1 C87 C 0.7311(2) 0.7597(3) 0.2868(3) 0.0496(19) Uani 1 1 d . . . . . H87 H 0.705112 0.768571 0.289605 0.060 Uiso 1 1 calc R U . D 1 C88 C 0.74608(19) 0.7001(3) 0.3004(3) 0.0429(17) Uani 1 1 d . . . . . H88 H 0.730213 0.667078 0.312215 0.052 Uiso 1 1 calc R U . . . C89 C 0.8906(2) 0.3073(3) 0.4045(3) 0.0445(17) Uani 1 1 d . . . . . H89A H 0.863670 0.295085 0.394704 0.053 Uiso 1 1 d R U . . . H89B H 0.905960 0.269165 0.401874 0.053 Uiso 1 1 d R U . . . C90 C 0.95851(18) 0.3575(3) 0.2253(3) 0.0383(16) Uani 1 1 d . . . . . H90A H 0.977340 0.325795 0.245561 0.058 Uiso 1 1 calc R U . . . H90B H 0.971980 0.396375 0.215743 0.058 Uiso 1 1 calc R U . . . H90C H 0.943835 0.339661 0.185773 0.058 Uiso 1 1 calc R U . . . C91 C 0.69835(18) 0.5783(3) 0.7793(3) 0.0442(17) Uani 1 1 d . . . . . H91A H 0.675219 0.601198 0.758431 0.066 Uiso 1 1 calc R U . E 1 H91B H 0.709773 0.600863 0.818480 0.066 Uiso 1 1 calc R U . F 1 H91C H 0.691406 0.534563 0.789701 0.066 Uiso 1 1 calc R U . G 1 C92 C 0.6715(2) 0.2860(3) 0.4575(3) 0.0534(19) Uani 1 1 d . . . . . H92A H 0.675154 0.315695 0.423596 0.080 Uiso 1 1 calc R U . . . H92B H 0.655499 0.249824 0.439058 0.080 Uiso 1 1 calc R U . . . H92C H 0.696569 0.270037 0.479227 0.080 Uiso 1 1 calc R U . . . C93 C 0.5092(2) 0.1887(3) 0.3169(4) 0.0490(18) Uani 1 1 d . . . . . C94 C 0.4919(2) 0.2370(4) 0.2761(4) 0.057(2) Uani 1 1 d . . . . . C95 C 0.5102(2) 0.2599(4) 0.2280(4) 0.056(2) Uani 1 1 d . . . . . H95 H 0.498229 0.291213 0.198550 0.068 Uiso 1 1 calc R U . . . C96 C 0.5469(2) 0.2357(3) 0.2241(4) 0.054(2) Uani 1 1 d . . . . . C97 C 0.5643(2) 0.1890(3) 0.2671(3) 0.0513(19) Uani 1 1 d . . . . . H97 H 0.589753 0.174679 0.266262 0.062 Uiso 1 1 calc R U . . . C98 C 0.5440(2) 0.1643(4) 0.3107(4) 0.058(2) Uani 1 1 d . . . . . C99 C 0.5625(2) 0.1094(4) 0.3505(4) 0.063(2) Uani 1 1 d . . . . . H99 H 0.586845 0.093536 0.344819 0.075 Uiso 1 1 calc R U . . . C100 C 0.5626(2) 0.0298(4) 0.4904(4) 0.062(2) Uani 1 1 d . . . . . C101 C 0.5888(2) -0.0031(4) 0.5454(4) 0.060(2) Uani 1 1 d . . . . . C102 C 0.5704(2) -0.0286(4) 0.5941(4) 0.060(2) Uani 1 1 d . . . . . H102 H 0.543267 -0.025481 0.590968 0.072 Uiso 1 1 calc R U . . . C103 C 0.59251(19) -0.0572(3) 0.6446(3) 0.0462(18) Uani 1 1 d . . . . . H103 H 0.580573 -0.073583 0.677553 0.055 Uiso 1 1 calc R U . . . C104 C 0.6494(2) -0.0415(3) 0.6009(4) 0.054(2) Uani 1 1 d . . . . . H104 H 0.676043 -0.049243 0.602385 0.065 Uiso 1 1 calc R U . . . C105 C 0.6293(2) -0.0094(4) 0.5508(3) 0.058(2) Uani 1 1 d . . . . . H105 H 0.642057 0.008735 0.519551 0.070 Uiso 1 1 calc R U . . . C106 C 0.45480(19) 0.2620(3) 0.2813(4) 0.054(2) Uani 1 1 d . . . . . H10A H 0.457953 0.297001 0.313116 0.064 Uiso 1 1 calc R U . . . H10B H 0.442252 0.280115 0.239836 0.064 Uiso 1 1 calc R U . . . C107 C 0.57085(19) 0.2595(3) 0.1770(3) 0.0498(18) Uani 1 1 d . . . . . H10C H 0.564925 0.304766 0.167195 0.075 Uiso 1 1 calc R U . . . H10D H 0.564889 0.234133 0.137813 0.075 Uiso 1 1 calc R U . . . H10E H 0.598247 0.255060 0.195418 0.075 Uiso 1 1 calc R U . . . C108 C 0.9649(2) 0.3845(4) 0.0757(4) 0.066(2) Uani 1 1 d . . . . . C109 C 0.9645(2) 0.3201(4) 0.0498(4) 0.056(2) Uani 1 1 d . . . . . C110 C 0.9289(2) 0.2956(3) 0.0197(3) 0.055(2) Uani 1 1 d . . . . . H110 H 0.927869 0.252930 0.003813 0.067 Uiso 1 1 calc R U . . . C111 C 0.8950(2) 0.3307(3) 0.0122(3) 0.0477(18) Uani 1 1 d . . . . . C112 C 0.8968(2) 0.3935(3) 0.0356(3) 0.0505(19) Uani 1 1 d . . . . . H112 H 0.874020 0.418682 0.030119 0.061 Uiso 1 1 calc R U . . . C113 C 0.9319(2) 0.4203(4) 0.0672(4) 0.060(2) Uani 1 1 d . . . . . C114 C 0.9315(2) 0.4815(3) 0.0959(3) 0.055(2) Uani 1 1 d . . . . . H114 H 0.907702 0.503557 0.093322 0.067 Uiso 1 1 calc R U . . . C115 C 0.9832(2) 0.5907(4) 0.1989(4) 0.060(2) Uani 1 1 d . . . . . C116 C 0.9803(2) 0.6501(4) 0.2348(4) 0.058(2) Uani 1 1 d . . . . . C117 C 0.9487(2) 0.6901(4) 0.2270(4) 0.059(2) Uani 1 1 d . . . . . H117 H 0.927444 0.681276 0.193869 0.071 Uiso 1 1 calc R U . . . C118 C 0.9469(2) 0.7431(4) 0.2662(4) 0.055(2) Uani 1 1 d . . . . . H118 H 0.925487 0.769895 0.259551 0.066 Uiso 1 1 d R U . . . C119 C 1.0093(2) 0.7139(4) 0.3253(4) 0.063(2) Uani 1 1 d . . . . . H119 H 1.029364 0.721009 0.360728 0.075 Uiso 1 1 calc R U . . . C120 C 1.0114(2) 0.6635(3) 0.2849(4) 0.053(2) Uani 1 1 d . . . . . H120 H 1.033889 0.637536 0.290630 0.064 Uiso 1 1 calc R U . . . C121 C 0.99818(19) 0.2823(4) 0.0599(4) 0.058(2) Uani 1 1 d . . . . . H12A H 1.011472 0.285215 0.104759 0.069 Uiso 1 1 calc R U . . . H12B H 0.991813 0.236778 0.049659 0.069 Uiso 1 1 calc R U . . . C122 C 0.8565(2) 0.3107(4) -0.0189(3) 0.065(2) Uani 1 1 d . . . . . H12C H 0.838255 0.345670 -0.016942 0.078 Uiso 1 1 calc R U . . . H12D H 0.856743 0.300073 -0.063459 0.078 Uiso 1 1 calc R U . . . H12E H 0.848749 0.272845 0.002822 0.078 Uiso 1 1 calc R U . . . C123 C 0.9882(4) 0.7594(4) 0.5810(8) 0.046(4) Uani 0.4 1 d D . P . . H12L H 1.012153 0.767306 0.590089 0.069 Uiso 0.4 1 d R U P . . H12M H 0.983303 0.737836 0.546739 0.069 Uiso 0.4 1 d R U P . . H12N H 0.981493 0.737986 0.611019 0.069 Uiso 0.4 1 d R U P . . C124 C 0.5672(5) 0.6939(9) 0.5373(9) 0.055(5) Uani 0.4 1 d . U P . . H12O H 0.557032 0.664275 0.504002 0.082 Uiso 0.4 1 d R U P . . H12P H 0.573472 0.671265 0.576891 0.082 Uiso 0.4 1 d R U P . . H12Q H 0.548342 0.726305 0.540352 0.082 Uiso 0.4 1 d R U P . . C125 C 0.4758(5) 0.3819(9) 0.1121(9) 0.061(5) Uani 0.4 1 d . U P . . H12R H 0.484700 0.414960 0.142544 0.092 Uiso 0.4 1 d R U P . . H12S H 0.462870 0.401140 0.073174 0.092 Uiso 0.4 1 d R U P . . H12T H 0.458270 0.354250 0.128584 0.092 Uiso 0.4 1 d R U P . . C126 C 0.6678(3) 0.8150(5) 0.4311(7) 0.039(4) Uani 0.4 1 d D . P . . H12U H 0.667625 0.834130 0.471862 0.058 Uiso 0.4 1 d R U P . . H12V H 0.642475 0.799510 0.413482 0.058 Uiso 0.4 1 d R U P . . H12W H 0.675405 0.846450 0.403051 0.058 Uiso 0.4 1 d R U P . . C127 C 0.7771(7) 0.8959(16) 0.4090(17) 0.050(9) Uani 0.2 1 d D U P H 1 H12F H 0.771228 0.909254 0.449044 0.075 Uiso 0.2 1 d R U P I 1 H12G H 0.756908 0.868544 0.387594 0.075 Uiso 0.2 1 d R U P J 1 H12H H 0.779128 0.933014 0.383144 0.075 Uiso 0.2 1 d R U P K 1 C128 C 0.8310(7) 0.9304(11) 0.4561(12) 0.023(6) Uani 0.2 1 d D U P H 2 H12I H 0.812200 0.966380 0.441790 0.035 Uiso 0.2 1 d R U P L 2 H12J H 0.855530 0.945920 0.450240 0.035 Uiso 0.2 1 d R U P M 2 H12K H 0.831600 0.928590 0.502700 0.035 Uiso 0.2 1 d R U P N 2 Er1 Er 0.73012(2) 0.52211(2) 0.63875(2) 0.04125(8) Uani 1 1 d . . . . . Er2 Er 0.66648(2) 0.42872(2) 0.52519(2) 0.04295(9) Uani 1 1 d . . . . . Er3 Er 0.76055(2) 0.45660(2) 0.50398(2) 0.03661(8) Uani 1 1 d . . . . . Er4 Er 0.85349(2) 0.40704(2) 0.49343(2) 0.03646(8) Uani 1 1 d . . . . . Er5 Er 0.79359(2) 0.47453(2) 0.36056(2) 0.03711(8) Uani 1 1 d . . . . . N1 N 0.68244(16) 0.6073(3) 0.6264(3) 0.0511(16) Uani 1 1 d . . . . . N2 N 0.69272(15) 0.6700(3) 0.6162(3) 0.0467(15) Uani 1 1 d . . . . . H2 H 0.676009 0.701656 0.608227 0.056 Uiso 1 1 calc R U . . . N3 N 0.79561(15) 0.8524(3) 0.6111(3) 0.0443(14) Uani 1 1 d . . . . . N4 N 0.79039(15) 0.5058(3) 0.7196(2) 0.0410(13) Uani 1 1 d . . . . . N5 N 0.78724(14) 0.4725(2) 0.7753(2) 0.0378(13) Uani 1 1 d . . . . . H5A H 0.806469 0.467640 0.807563 0.045 Uiso 1 1 calc R U . . . N6 N 0.72647(16) 0.3470(3) 0.9362(3) 0.0470(15) Uani 1 1 d . . . . . N7 N 0.89143(14) 0.4324(3) 0.6005(2) 0.0394(13) Uani 1 1 d . . . . . N8 N 0.92606(15) 0.4644(2) 0.6022(2) 0.0407(13) Uani 1 1 d . . . . . H8 H 0.944587 0.466885 0.635842 0.049 Uiso 1 1 calc R U . . . N9 N 1.02777(15) 0.6064(2) 0.5381(3) 0.042(3) Uani 0.5 1 d . . P O 1 N10 N 0.63216(15) 0.4402(3) 0.4150(3) 0.0454(14) Uani 1 1 d . . . . . N11 N 0.59922(16) 0.4817(3) 0.4015(3) 0.0510(16) Uani 1 1 d . . . . . H11A H 0.586659 0.492458 0.363565 0.061 Uiso 1 1 calc R U . . . N12 N 0.48461(17) 0.6087(3) 0.4400(3) 0.0596(18) Uani 1 1 d . . . . . N13 N 0.73850(14) 0.4647(2) 0.2697(3) 0.0379(13) Uani 1 1 d . . . . . N14 N 0.74228(15) 0.4304(3) 0.2193(2) 0.0401(13) Uani 1 1 d . . . . . H14 H 0.725658 0.428745 0.183216 0.048 Uiso 1 1 calc R U . . . N15 N 0.81288(14) 0.2773(2) 0.0934(2) 0.0357(12) Uani 1 1 d . . . . . N16 N 0.83995(15) 0.5337(2) 0.3099(2) 0.0414(14) Uani 1 1 d . . . . . N17 N 0.83286(15) 0.5994(3) 0.2955(3) 0.0439(14) Uani 1 1 d . . . . . H17 H 0.848052 0.624584 0.278217 0.053 Uiso 1 1 calc R U . . . N18 N 0.75418(16) 0.8075(3) 0.2687(3) 0.047(3) Uani 0.5 1 d . . P P 1 N19 N 0.54443(18) 0.0826(3) 0.3945(3) 0.0551(17) Uani 1 1 d . . . . . N20 N 0.57483(19) 0.0484(3) 0.4358(3) 0.071(2) Uani 1 1 d . . . . . H20B H 0.597801 0.040579 0.427207 0.085 Uiso 1 1 calc R U . . . N21 N 0.63258(18) -0.0635(3) 0.6502(3) 0.0618(18) Uani 1 1 d . . . . . N22 N 0.96278(17) 0.5078(3) 0.1254(3) 0.0555(17) Uani 1 1 d . . . . . N23 N 0.95238(17) 0.5679(3) 0.1513(3) 0.0614(18) Uani 1 1 d . . . . . H23 H 0.930228 0.587701 0.139330 0.074 Uiso 1 1 calc R U . . . N24 N 0.97646(16) 0.7561(3) 0.3139(3) 0.0540(16) Uani 1 1 d . . . . . O1 O 0.64097(12) 0.3698(2) 0.6075(2) 0.0455(12) Uani 1 1 d . . . . . O2 O 0.66834(12) 0.4825(2) 0.6218(2) 0.0454(12) Uani 1 1 d . . . . . O3 O 0.75097(13) 0.6257(2) 0.6301(2) 0.0430(11) Uani 1 1 d . . . . . O4 O 0.81435(12) 0.49978(18) 0.46733(19) 0.0357(10) Uani 1 1 d . . . . . O5 O 0.78381(12) 0.5268(2) 0.58649(19) 0.0381(10) Uani 1 1 d . . . . . O6 O 0.72664(12) 0.4449(2) 0.72231(19) 0.0395(11) Uani 1 1 d . . . . . O7 O 0.73064(12) 0.41997(19) 0.58633(19) 0.0372(10) Uani 1 1 d . . . . . O8 O 0.81106(11) 0.40142(19) 0.56570(19) 0.0353(10) Uani 1 1 d . . . . . O9 O 0.90139(12) 0.48515(19) 0.49630(19) 0.0373(10) Uani 1 1 d . . . . . O10 O 0.78963(11) 0.39371(18) 0.43690(18) 0.0324(10) Uani 1 1 d . . . . . O11 O 0.70742(11) 0.3951(2) 0.45741(19) 0.0377(10) Uani 1 1 d . . . . . O12 O 0.61171(13) 0.4968(2) 0.5133(2) 0.0479(12) Uani 1 1 d . . . . . O13 O 0.70782(11) 0.5231(2) 0.52154(18) 0.0349(10) Uani 1 1 d . . . . . O14 O 0.74027(10) 0.50047(19) 0.40429(18) 0.0330(10) Uani 1 1 d . . . . . O15 O 0.79904(12) 0.3996(2) 0.28640(19) 0.0377(10) Uani 1 1 d . . . . . O16 O 0.89958(12) 0.3325(2) 0.4639(2) 0.048(2) Uani 0.5 1 d . . P Q 1 O17 O 0.85486(12) 0.4266(2) 0.3879(2) 0.0404(11) Uani 1 1 d . . . . . O18 O 0.77974(11) 0.5799(2) 0.34242(19) 0.0386(11) Uani 1 1 d . . . . . O19 O 0.72623(12) 0.5757(2) 0.7365(2) 0.046(2) Uani 0.5 1 d . . P R 1 O20 O 0.65331(13) 0.3179(2) 0.5010(2) 0.0532(13) Uani 1 1 d . . . . . H20A H 0.659054 0.294555 0.540825 0.064 Uiso 1 1 d R U . . . O21 O 0.43200(14) 0.2150(3) 0.2991(2) 0.0634(15) Uani 1 1 d . . . . . O22 O 0.48793(14) 0.1629(3) 0.3567(2) 0.0610(14) Uani 1 1 d . . . . . H22A H 0.498376 0.130981 0.385157 0.073 Uiso 1 1 d R U . . . O23 O 0.53031(14) 0.0488(2) 0.4987(2) 0.0598(14) Uani 1 1 d . . . . . O24 O 1.02130(13) 0.3067(3) 0.0197(2) 0.0601(14) Uani 1 1 d . . . . . O25 O 0.99994(14) 0.4071(2) 0.0988(2) 0.0610(14) Uani 1 1 d . . . . . H25A H 1.001953 0.449786 0.111767 0.073 Uiso 1 1 d R U . . . O26 O 1.01238(14) 0.5547(3) 0.2102(2) 0.0635(15) Uani 1 1 d . . . . . O27 O 0.6093(3) 0.7345(6) 0.5230(6) 0.062(4) Uani 0.4 1 d . . P . . H27A H 0.605680 0.780166 0.520104 0.075 Uiso 0.4 1 d R U P . . O28 O 0.9665(3) 0.8216(3) 0.5760(6) 0.071(4) Uani 0.4 1 d D . P . . H28A H 0.953326 0.823443 0.538500 0.086 Uiso 0.4 1 d R U P . . O29 O 0.5116(4) 0.3504(6) 0.0999(6) 0.063(4) Uani 0.4 1 d . . P . . H29 H 0.516987 0.325026 0.065106 0.076 Uiso 0.4 1 d R U P . . O30 O 0.6959(3) 0.7611(4) 0.4368(5) 0.060(4) Uani 0.4 1 d D . P . . H30 H 0.697384 0.715107 0.439082 0.072 Uiso 0.4 1 d R U P . . O31 O 0.8186(3) 0.8626(6) 0.4182(5) 0.054(3) Uani 0.4 1 d D . P . . H31A H 0.838035 0.837922 0.421459 0.065 Uiso 0.2 1 d R U P . . H31B H 0.815215 0.825722 0.400989 0.065 Uiso 0.2 1 d R U P . . O1W O 1.000000 0.000000 0.500000 0.056(3) Uani 0.6 2 d S . P . . H1WA H 0.976500 -0.011060 0.490240 0.067 Uiso 0.3 1 d R U P . . H1WB H 1.002420 0.038760 0.488990 0.067 Uiso 0.3 1 d R U P . . O2W O 1.0461(4) 0.4720(7) 0.2249(8) 0.055(5) Uani 0.3 1 d . . P . . H2WA H 1.027838 0.479628 0.244824 0.066 Uiso 0.3 1 d R U P . . H2WB H 1.064588 0.497748 0.237554 0.066 Uiso 0.3 1 d R U P . . O3W O 0.6998(3) 0.4525(5) 0.0700(6) 0.057(3) Uani 0.4 1 d . U P . . H3WA H 0.698050 0.443423 0.108048 0.068 Uiso 0.4 1 d R U P . . H3WB H 0.726989 0.453473 0.070278 0.068 Uiso 0.4 1 d R U P . . O4W O 0.6179(5) 0.1641(8) 0.5493(10) 0.078(6) Uani 0.3 1 d . . P . . H4WA H 0.640646 0.151752 0.548088 0.093 Uiso 0.3 1 d R U P . . H4WB H 0.601976 0.143212 0.522058 0.093 Uiso 0.3 1 d R U P . . O5W O 0.5482(4) 0.3852(7) 0.3870(7) 0.044(4) Uani 0.3 1 d . U P . . H5WA H 0.526517 0.372767 0.366507 0.053 Uiso 0.3 1 d R U P . . H5WB H 0.556507 0.358227 0.416137 0.053 Uiso 0.3 1 d R U P . . O6W O 0.5397(3) 0.3803(6) 0.2164(5) 0.051(3) Uani 0.4 1 d . . P . . H6WA H 0.562309 0.390706 0.234429 0.061 Uiso 0.4 1 d R U P . . H6WB H 0.524809 0.412416 0.215609 0.061 Uiso 0.4 1 d R U P . . O7W O 0.5424(5) 0.2053(8) 0.4647(8) 0.070(5) Uani 0.3 1 d . . P . . H7WA H 0.518934 0.208850 0.468269 0.084 Uiso 0.3 1 d R U P . . H7WB H 0.551674 0.242260 0.460199 0.084 Uiso 0.3 1 d R U P . . O8W O 0.6322(4) 0.5147(8) 0.8504(7) 0.053(4) Uani 0.3 1 d . . P . . H8WA H 0.613451 0.512964 0.819217 0.064 Uiso 0.3 1 d R U P . . H8WB H 0.646641 0.482134 0.849517 0.064 Uiso 0.3 1 d R U P . . O9W O 0.9154(4) 0.4288(8) 0.8779(6) 0.047(4) Uani 0.3 1 d . . P . . H9WA H 0.932458 0.457990 0.884113 0.056 Uiso 0.3 1 d R U P . . H9WB H 0.913228 0.411980 0.913223 0.056 Uiso 0.3 1 d R U P . . O10W O 0.5381(5) 0.5166(7) 0.2321(7) 0.055(4) Uani 0.3 1 d . . P . . H10F H 0.516887 0.521211 0.206321 0.065 Uiso 0.3 1 d R U P . . H10G H 0.538097 0.480901 0.251311 0.065 Uiso 0.3 1 d R U P . . O11W O 0.6082(4) 0.6909(9) 0.6961(7) 0.064(5) Uani 0.3 1 d . . P . . H11B H 0.626232 0.692492 0.728438 0.077 Uiso 0.3 1 d R U P . . H11C H 0.617352 0.697832 0.662698 0.077 Uiso 0.3 1 d R U P . . O12W O 0.6679(4) 0.5542(8) -0.0074(7) 0.051(4) Uani 0.3 1 d . . P . . H12X H 0.686440 0.542011 -0.024702 0.061 Uiso 0.3 1 d R U P . . H12Y H 0.656600 0.587901 -0.023802 0.061 Uiso 0.3 1 d R U P . . O13W O 0.8222(4) 0.4959(6) 0.1263(6) 0.037(3) Uani 0.3 1 d . U P . . H13A H 0.811122 0.496018 0.158359 0.044 Uiso 0.3 1 d R U P . . H13B H 0.839962 0.467838 0.131599 0.044 Uiso 0.3 1 d R U P . . O14W O 0.8914(5) 0.6648(7) 0.3439(7) 0.053(4) Uani 0.3 1 d . . P . . H14C H 0.873497 0.642506 0.354453 0.063 Uiso 0.3 1 d R U P . . H14D H 0.900987 0.689376 0.374433 0.063 Uiso 0.3 1 d R U P . . O15W O 0.8797(4) 0.8737(7) 0.3542(8) 0.054(4) Uani 0.3 1 d . . P . . H15D H 0.889311 0.899583 0.383540 0.065 Uiso 0.3 1 d R U P . . H15E H 0.888011 0.836083 0.363730 0.065 Uiso 0.3 1 d R U P . . O16W O 0.8944(4) 0.7298(7) 0.4664(7) 0.048(4) Uani 0.3 1 d . . P . . H16A H 0.913560 0.752590 0.461880 0.058 Uiso 0.3 1 d R U P . . H16B H 0.875730 0.754890 0.471100 0.058 Uiso 0.3 1 d R U P . . O16A O 0.89958(12) 0.3325(2) 0.4639(2) 0.048 Uani 0.5 1 d . . P Q 2 N9A N 1.02777(15) 0.6064(2) 0.5381(3) 0.042 Uani 0.5 1 d . . P O 2 O19A O 0.72623(12) 0.5757(2) 0.7365(2) 0.046 Uani 0.5 1 d . . P R 2 N18A N 0.75418(16) 0.8075(3) 0.2687(3) 0.047 Uani 0.5 1 d . . P P 2 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(3) 0.043(4) 0.035(4) 0.004(3) -0.006(3) -0.010(3) C2 0.049(4) 0.050(5) 0.056(5) 0.016(4) 0.001(4) 0.006(4) C3 0.060(5) 0.047(4) 0.054(5) 0.000(4) 0.017(4) -0.011(4) C4 0.031(4) 0.070(5) 0.045(4) -0.009(4) 0.010(3) 0.012(4) C5 0.038(4) 0.049(4) 0.040(4) -0.008(3) 0.013(3) -0.001(3) C6 0.045(4) 0.055(5) 0.041(4) -0.007(4) 0.007(3) -0.007(4) C7 0.044(4) 0.038(4) 0.039(4) 0.009(3) -0.011(3) -0.004(3) C8 0.050(4) 0.034(4) 0.034(4) -0.012(3) 0.003(3) 0.000(3) C9 0.052(5) 0.040(4) 0.054(5) 0.000(4) -0.001(4) -0.004(3) C10 0.054(4) 0.043(4) 0.042(4) 0.008(3) 0.017(3) 0.010(3) C11 0.058(4) 0.039(4) 0.047(4) 0.012(3) 0.023(4) -0.011(3) C12 0.060(5) 0.034(4) 0.059(5) -0.008(4) -0.008(4) -0.002(3) C13 0.058(5) 0.033(4) 0.060(5) -0.004(4) 0.019(4) -0.009(3) C14 0.043(4) 0.068(5) 0.043(4) 0.007(4) 0.014(3) -0.001(4) C15 0.040(4) 0.079(6) 0.044(4) 0.013(4) 0.007(3) 0.016(4) C16 0.037(4) 0.036(4) 0.043(4) -0.001(3) 0.025(3) -0.013(3) C17 0.038(4) 0.047(4) 0.030(4) 0.013(3) 0.003(3) -0.005(3) C18 0.031(3) 0.042(4) 0.031(4) -0.008(3) -0.010(3) -0.009(3) C19 0.033(3) 0.048(4) 0.035(4) -0.012(3) 0.005(3) -0.007(3) C20 0.036(4) 0.042(4) 0.051(4) 0.015(3) 0.020(3) -0.005(3) C21 0.062(5) 0.025(4) 0.036(4) 0.004(3) 0.007(3) -0.001(3) C22 0.048(4) 0.043(4) 0.033(4) -0.015(3) -0.004(3) -0.018(3) C23 0.047(4) 0.037(4) 0.042(4) -0.025(3) 0.008(3) -0.006(3) C24 0.049(4) 0.031(4) 0.041(4) 0.006(3) -0.009(3) 0.013(3) C25 0.049(4) 0.056(5) 0.047(5) 0.016(4) 0.003(4) -0.021(4) C26 0.061(5) 0.058(5) 0.044(5) 0.007(4) -0.012(4) -0.013(4) C27 0.046(4) 0.062(5) 0.042(4) 0.010(4) 0.012(3) -0.021(4) C28 0.045(4) 0.082(6) 0.029(4) 0.023(4) -0.019(3) -0.027(4) C29 0.024(3) 0.043(4) 0.056(5) -0.003(3) 0.011(3) 0.008(3) C30 0.053(4) 0.045(4) 0.043(4) -0.017(3) 0.015(3) -0.018(3) C31 0.038(4) 0.032(3) 0.042(4) 0.011(3) 0.014(3) 0.007(3) C32 0.037(3) 0.031(3) 0.037(4) -0.013(3) 0.014(3) 0.012(3) C33 0.036(4) 0.028(3) 0.038(4) 0.015(3) -0.004(3) 0.012(3) C34 0.037(4) 0.039(4) 0.046(4) -0.002(3) 0.009(3) -0.018(3) C35 0.042(4) 0.051(4) 0.042(4) 0.011(3) 0.005(3) 0.000(3) C36 0.044(4) 0.034(4) 0.027(3) -0.001(3) 0.010(3) 0.010(3) C37 0.036(4) 0.043(4) 0.037(4) 0.010(3) 0.019(3) 0.014(3) C38 0.037(4) 0.034(4) 0.042(4) 0.006(3) 0.001(3) 0.007(3) C39 0.043(4) 0.047(4) 0.044(4) -0.023(3) 0.017(3) 0.004(3) C40 0.039(4) 0.069(6) 0.076(6) 0.010(5) 0.001(4) 0.004(4) C41 0.051(5) 0.073(6) 0.058(5) 0.043(4) -0.009(4) -0.008(4) C42 0.021(3) 0.097(7) 0.068(6) -0.013(5) -0.006(3) 0.004(4) C43 0.059(5) 0.047(5) 0.069(6) -0.006(4) 0.019(4) -0.012(4) C44 0.040(4) 0.031(3) 0.041(4) 0.007(3) 0.007(3) 0.010(3) C45 0.054(4) 0.034(4) 0.041(4) 0.010(3) -0.004(3) -0.007(3) C46 0.027(3) 0.030(3) 0.029(3) 0.017(3) -0.006(3) 0.000(3) C47 0.043(4) 0.028(3) 0.034(4) 0.002(3) 0.002(3) 0.011(3) C48 0.028(3) 0.034(4) 0.055(5) -0.007(3) -0.017(3) 0.000(3) C49 0.051(4) 0.049(4) 0.037(4) -0.004(3) -0.012(3) 0.009(4) C50 0.035(4) 0.051(4) 0.043(4) -0.008(3) -0.007(3) 0.010(3) C51 0.042(4) 0.028(4) 0.048(4) -0.013(3) 0.001(3) -0.012(3) C52 0.034(4) 0.049(4) 0.043(4) -0.004(3) -0.007(3) 0.010(3) C53 0.056(5) 0.043(4) 0.037(4) 0.010(3) 0.005(3) 0.013(3) C54 0.055(5) 0.058(5) 0.059(5) -0.009(4) -0.001(4) -0.011(4) C55 0.063(5) 0.054(5) 0.055(5) 0.003(4) -0.020(4) 0.006(4) C56 0.066(5) 0.048(4) 0.054(5) 0.023(4) 0.023(4) 0.001(4) C57 0.051(5) 0.063(5) 0.048(5) -0.012(4) 0.008(4) -0.017(4) C58 0.042(4) 0.095(6) 0.041(5) -0.015(4) 0.014(4) -0.024(4) C59 0.048(4) 0.031(4) 0.036(4) -0.002(3) 0.006(3) -0.018(3) C60 0.036(4) 0.048(4) 0.042(4) -0.011(3) -0.012(3) -0.005(3) C61 0.038(4) 0.039(4) 0.045(4) 0.003(3) 0.018(3) 0.004(3) C62 0.052(4) 0.035(4) 0.035(4) 0.008(3) 0.019(3) 0.014(3) C63 0.038(4) 0.049(4) 0.030(4) -0.004(3) 0.014(3) -0.004(3) C64 0.049(4) 0.056(5) 0.032(4) 0.005(3) 0.010(3) 0.021(4) C65 0.051(4) 0.056(5) 0.033(4) 0.008(3) 0.012(3) -0.009(4) C66 0.038(4) 0.036(4) 0.034(4) 0.014(3) -0.014(3) -0.009(3) C67 0.032(3) 0.041(4) 0.048(4) 0.015(3) 0.008(3) -0.005(3) C68 0.038(4) 0.044(4) 0.027(4) 0.007(3) -0.011(3) 0.012(3) C69 0.041(4) 0.030(3) 0.038(4) 0.003(3) 0.010(3) 0.010(3) C70 0.048(4) 0.036(4) 0.049(4) -0.005(3) 0.014(3) -0.010(3) C71 0.053(4) 0.042(4) 0.036(4) 0.004(3) 0.012(3) -0.008(3) C72 0.036(4) 0.033(4) 0.053(4) -0.012(3) 0.008(3) 0.004(3) C73 0.045(4) 0.040(4) 0.038(4) 0.011(3) 0.011(3) 0.011(3) C74 0.049(4) 0.015(3) 0.032(4) -0.005(3) 0.004(3) 0.003(3) C75 0.044(4) 0.056(5) 0.056(5) -0.006(4) -0.004(4) 0.013(4) C76 0.036(4) 0.037(4) 0.038(4) -0.013(3) 0.008(3) -0.012(3) C77 0.041(4) 0.044(4) 0.037(4) -0.009(3) -0.009(3) 0.004(3) C78 0.037(4) 0.057(5) 0.054(5) 0.006(4) 0.018(3) 0.010(3) C79 0.046(4) 0.031(4) 0.039(4) -0.013(3) 0.007(3) -0.009(3) C80 0.034(3) 0.037(4) 0.039(4) 0.002(3) 0.010(3) 0.003(3) C81 0.032(3) 0.036(4) 0.037(4) -0.003(3) 0.003(3) -0.004(3) C82 0.039(4) 0.043(4) 0.041(4) -0.004(3) -0.002(3) 0.005(3) C83 0.041(4) 0.045(4) 0.027(3) 0.009(3) 0.010(3) 0.010(3) C84 0.035(4) 0.041(4) 0.051(4) -0.006(3) 0.019(3) -0.006(3) C85 0.045(4) 0.044(4) 0.040(4) 0.013(3) 0.009(3) 0.003(3) C86 0.050(4) 0.061(5) 0.039(4) -0.003(4) -0.011(3) -0.015(4) C87 0.050(4) 0.055(5) 0.049(4) 0.027(4) 0.026(4) 0.018(4) C88 0.049(4) 0.035(4) 0.049(4) 0.018(3) 0.017(3) 0.014(3) C89 0.051(4) 0.048(4) 0.040(4) -0.005(3) 0.022(3) 0.015(3) C90 0.045(4) 0.048(4) 0.024(3) 0.015(3) 0.011(3) -0.003(3) C91 0.038(4) 0.048(4) 0.046(4) 0.016(3) 0.007(3) -0.015(3) C92 0.058(5) 0.050(5) 0.046(4) -0.017(4) -0.005(4) -0.006(4) C93 0.052(4) 0.037(4) 0.059(5) -0.003(4) 0.013(4) 0.001(3) C94 0.065(5) 0.052(5) 0.054(5) -0.021(4) 0.015(4) -0.019(4) C95 0.048(4) 0.071(5) 0.050(5) 0.000(4) 0.010(4) -0.004(4) C96 0.063(5) 0.040(4) 0.059(5) -0.014(4) 0.012(4) 0.005(4) C97 0.051(4) 0.039(4) 0.061(5) 0.008(4) 0.004(4) -0.007(3) C98 0.055(5) 0.054(5) 0.069(6) -0.001(4) 0.022(4) 0.010(4) C99 0.064(5) 0.049(5) 0.078(6) -0.015(4) 0.020(4) 0.001(4) C100 0.047(5) 0.060(5) 0.073(6) 0.008(4) -0.004(4) -0.011(4) C101 0.061(5) 0.067(5) 0.048(5) -0.012(4) -0.001(4) -0.012(4) C102 0.059(5) 0.063(5) 0.051(5) 0.021(4) -0.008(4) 0.004(4) C103 0.043(4) 0.049(4) 0.050(4) 0.009(4) 0.020(3) 0.017(3) C104 0.058(5) 0.046(4) 0.057(5) -0.010(4) 0.005(4) 0.011(4) C105 0.058(5) 0.075(6) 0.041(4) 0.000(4) 0.007(4) 0.021(4) C106 0.041(4) 0.050(5) 0.065(5) 0.020(4) -0.003(4) 0.004(3) C107 0.041(4) 0.057(5) 0.054(5) 0.013(4) 0.015(3) 0.013(3) C108 0.058(5) 0.056(5) 0.081(6) -0.007(5) 0.008(4) 0.006(4) C109 0.056(5) 0.048(5) 0.056(5) -0.018(4) -0.010(4) 0.018(4) C110 0.069(5) 0.040(4) 0.061(5) -0.016(4) 0.019(4) 0.013(4) C111 0.044(4) 0.038(4) 0.054(5) 0.012(4) -0.009(3) -0.003(3) C112 0.054(5) 0.047(5) 0.044(4) 0.001(4) -0.008(4) 0.022(4) C113 0.053(5) 0.061(5) 0.066(6) 0.002(4) 0.012(4) -0.008(4) C114 0.051(4) 0.040(4) 0.064(5) -0.006(4) -0.019(4) 0.018(3) C115 0.051(5) 0.048(5) 0.078(6) -0.013(4) 0.002(4) 0.011(4) C116 0.052(5) 0.064(5) 0.062(5) -0.002(4) 0.017(4) -0.004(4) C117 0.054(5) 0.077(6) 0.047(5) 0.003(4) 0.012(4) 0.019(4) C118 0.050(5) 0.050(5) 0.065(5) 0.001(4) 0.010(4) -0.011(4) C119 0.069(5) 0.047(5) 0.073(6) -0.008(4) 0.015(4) 0.003(4) C120 0.041(4) 0.037(4) 0.073(5) -0.005(4) -0.015(4) 0.009(3) C121 0.042(4) 0.063(5) 0.064(5) -0.025(4) 0.002(4) 0.000(4) C122 0.073(6) 0.067(6) 0.046(5) 0.001(4) -0.014(4) -0.014(4) C123 0.042(10) 0.033(9) 0.060(12) 0.014(8) 0.000(9) 0.012(8) C124 0.054(5) 0.056(5) 0.055(5) 0.000(2) 0.011(2) 0.000(2) C125 0.061(5) 0.061(6) 0.062(6) 0.001(2) 0.011(2) 0.001(2) C126 0.034(9) 0.041(10) 0.039(10) -0.004(8) 0.004(7) 0.011(7) C127 0.050(9) 0.049(9) 0.050(9) 0.000(2) 0.009(3) 0.000(2) C128 0.023(6) 0.023(6) 0.023(6) 0.000(2) 0.003(2) -0.001(2) Er1 0.04332(18) 0.03868(17) 0.03662(18) -0.01009(14) -0.00597(13) -0.00727(14) Er2 0.03881(17) 0.04359(18) 0.04131(19) -0.01099(15) -0.00599(14) -0.00874(14) Er3 0.03767(16) 0.03587(17) 0.03697(17) -0.00771(13) 0.00872(13) 0.00818(13) Er4 0.03702(16) 0.03701(17) 0.03626(17) -0.00745(14) 0.00915(13) 0.00777(13) Er5 0.03870(17) 0.03620(17) 0.03705(17) -0.00749(14) 0.00863(13) 0.00898(13) N1 0.049(4) 0.048(4) 0.054(4) 0.014(3) 0.001(3) -0.013(3) N2 0.047(3) 0.038(3) 0.061(4) 0.012(3) 0.025(3) 0.032(3) N3 0.050(3) 0.042(3) 0.042(3) -0.015(3) 0.011(3) 0.016(3) N4 0.044(3) 0.044(3) 0.036(3) 0.004(3) 0.012(3) 0.007(3) N5 0.037(3) 0.047(3) 0.027(3) 0.019(3) 0.002(2) 0.002(3) N6 0.052(4) 0.041(3) 0.052(4) 0.021(3) 0.021(3) 0.000(3) N7 0.032(3) 0.054(3) 0.032(3) 0.023(3) 0.004(2) -0.012(3) N8 0.043(3) 0.040(3) 0.035(3) 0.014(3) -0.004(2) -0.009(3) N9 0.041(6) 0.038(6) 0.045(7) -0.017(5) 0.006(5) 0.009(5) N10 0.038(3) 0.047(4) 0.046(4) 0.012(3) -0.004(3) -0.008(3) N11 0.046(3) 0.064(4) 0.037(3) -0.009(3) -0.010(3) 0.023(3) N12 0.051(4) 0.062(4) 0.054(4) -0.020(3) -0.021(3) 0.017(3) N13 0.037(3) 0.035(3) 0.038(3) -0.005(3) -0.003(2) 0.004(2) N14 0.042(3) 0.053(4) 0.023(3) 0.009(3) 0.001(2) 0.017(3) N15 0.036(3) 0.029(3) 0.042(3) -0.012(2) 0.009(2) -0.009(2) N16 0.046(3) 0.040(3) 0.036(3) -0.009(3) 0.003(3) 0.020(3) N17 0.049(3) 0.035(3) 0.048(4) -0.014(3) 0.011(3) 0.003(3) N18 0.048(7) 0.043(7) 0.049(7) 0.010(6) 0.005(6) 0.012(5) N19 0.059(4) 0.064(4) 0.048(4) -0.019(3) 0.024(3) -0.020(3) N20 0.068(4) 0.103(6) 0.049(4) 0.001(4) 0.032(3) 0.044(4) N21 0.056(4) 0.058(4) 0.062(4) -0.011(3) -0.012(3) 0.006(3) N22 0.053(4) 0.063(4) 0.054(4) 0.014(3) 0.018(3) 0.006(3) N23 0.049(4) 0.053(4) 0.068(5) -0.001(3) -0.026(3) -0.006(3) N24 0.043(3) 0.060(4) 0.060(4) 0.015(3) 0.010(3) 0.001(3) O1 0.040(3) 0.042(3) 0.053(3) -0.001(2) 0.006(2) -0.001(2) O2 0.027(2) 0.052(3) 0.055(3) -0.003(2) 0.003(2) 0.009(2) O3 0.057(3) 0.037(3) 0.039(3) 0.016(2) 0.020(2) 0.000(2) O4 0.045(3) 0.022(2) 0.040(3) -0.0006(19) 0.005(2) -0.0144(19) O5 0.036(2) 0.039(3) 0.034(2) 0.005(2) -0.0078(19) -0.005(2) O6 0.035(2) 0.049(3) 0.030(2) -0.011(2) -0.0028(19) -0.011(2) O7 0.048(3) 0.033(2) 0.028(2) -0.0038(19) 0.001(2) 0.009(2) O8 0.034(2) 0.038(2) 0.035(2) -0.012(2) 0.0104(19) -0.0055(19) O9 0.044(3) 0.036(2) 0.033(2) -0.007(2) 0.010(2) 0.011(2) O10 0.033(2) 0.031(2) 0.034(2) -0.0088(19) 0.0096(19) 0.0133(18) O11 0.037(2) 0.037(3) 0.035(3) 0.014(2) -0.0029(19) -0.004(2) O12 0.046(3) 0.055(3) 0.045(3) 0.010(2) 0.015(2) -0.010(2) O13 0.035(2) 0.045(3) 0.030(2) 0.017(2) 0.0185(19) 0.011(2) O14 0.022(2) 0.037(2) 0.033(2) -0.0121(19) -0.0116(17) 0.0118(18) O15 0.042(3) 0.040(3) 0.029(2) -0.001(2) 0.0025(19) 0.014(2) O16 0.040(5) 0.059(6) 0.048(6) -0.006(5) 0.017(4) 0.020(5) O17 0.046(3) 0.040(3) 0.038(3) 0.014(2) 0.013(2) 0.008(2) O18 0.032(2) 0.044(3) 0.034(3) 0.008(2) -0.0120(19) 0.019(2) O19 0.039(5) 0.053(6) 0.046(6) -0.010(5) 0.011(4) -0.004(4) O20 0.046(3) 0.053(3) 0.060(3) -0.012(3) 0.010(2) 0.004(2) O21 0.049(3) 0.077(4) 0.064(4) 0.009(3) 0.009(3) 0.012(3) O22 0.058(3) 0.075(4) 0.052(3) 0.007(3) 0.018(3) -0.007(3) O23 0.055(3) 0.063(3) 0.063(4) 0.003(3) 0.014(3) 0.011(3) O24 0.045(3) 0.076(4) 0.055(3) -0.018(3) -0.005(2) 0.012(3) O25 0.063(3) 0.054(3) 0.058(3) 0.003(3) -0.011(3) 0.006(3) O26 0.058(3) 0.067(4) 0.057(3) 0.026(3) -0.013(3) -0.014(3) O27 0.044(7) 0.054(8) 0.078(9) 0.033(7) -0.021(6) 0.013(6) O28 0.046(8) 0.097(11) 0.066(9) -0.033(8) -0.005(7) -0.001(7) O29 0.058(8) 0.066(9) 0.066(9) -0.012(7) 0.013(7) 0.006(7) O30 0.036(7) 0.110(11) 0.035(7) 0.003(7) 0.009(5) 0.003(7) O31 0.057(8) 0.052(8) 0.057(8) -0.003(6) 0.020(6) 0.003(6) O1W 0.044(7) 0.060(8) 0.061(8) 0.031(6) 0.003(6) -0.006(6) O2W 0.047(10) 0.053(10) 0.066(11) 0.020(9) 0.012(8) 0.028(8) O3W 0.042(6) 0.051(6) 0.068(7) 0.022(6) -0.012(5) 0.011(5) O4W 0.043(10) 0.045(10) 0.146(19) 0.013(12) 0.020(11) 0.009(8) O5W 0.042(7) 0.034(7) 0.054(7) -0.006(6) 0.002(6) -0.019(6) O6W 0.044(7) 0.057(8) 0.053(8) 0.036(6) 0.016(6) 0.011(6) O7W 0.067(12) 0.042(10) 0.085(14) 0.005(9) -0.026(10) -0.016(9) O8W 0.047(10) 0.074(12) 0.035(9) -0.025(8) -0.003(7) -0.012(9) O9W 0.039(8) 0.081(12) 0.021(8) 0.003(8) 0.004(6) 0.032(8) O10W 0.063(11) 0.043(10) 0.062(11) 0.013(8) 0.025(9) -0.025(8) O11W 0.038(9) 0.114(15) 0.042(10) -0.022(10) 0.011(7) 0.033(10) O12W 0.051(10) 0.070(11) 0.036(9) -0.013(8) 0.018(8) -0.005(9) O13W 0.042(7) 0.020(6) 0.043(7) -0.014(5) -0.006(6) 0.009(5) O14W 0.068(11) 0.047(10) 0.054(10) 0.004(8) 0.038(9) 0.026(8) O15W 0.040(9) 0.046(10) 0.077(12) -0.009(9) 0.015(8) 0.000(7) O16W 0.049(9) 0.052(10) 0.045(9) 0.013(8) 0.010(7) -0.029(8) O16A 0.040 0.059 0.048 -0.006 0.017 0.020 N9A 0.041 0.038 0.045 -0.017 0.006 0.009 O19A 0.039 0.053 0.046 -0.010 0.011 -0.004 N18A 0.048 0.043 0.049 0.010 0.005 0.012 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' Er Er -0.2586 4.9576 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C6 C1 C2 123.9(7) . . ? O2 C1 C2 116.3(6) . . ? O2 C1 C6 119.2(5) . . ? C1 C2 C3 116.5(7) . . ? C1 C2 C14 121.8(7) . . ? C14 C2 C3 121.7(7) . . ? C2 C3 H3 120.1 . . ? C4 C3 C2 119.8(7) . . ? C4 C3 H3 120.1 . . ? C3 C4 C15 116.2(7) . . ? C5 C4 C3 122.2(6) . . ? C5 C4 C15 121.6(7) . . ? C4 C5 H5 120.2 . . ? C4 C5 C6 119.6(6) . . ? C6 C5 H5 120.2 . . ? C1 C6 C5 118.0(6) . . ? C1 C6 C7 122.5(6) . . ? C7 C6 C5 119.2(7) . . ? C6 C7 H7 117.8 . . ? N1 C7 C6 124.3(6) . . ? N1 C7 H7 117.8 . . ? C9 C8 N2 125.2(5) . . ? O3 C8 C9 123.5(6) . . ? O3 C8 N2 111.2(5) . . ? C10 C9 C8 125.0(7) . . ? C13 C9 C8 116.8(6) . . ? C13 C9 C10 118.1(7) . . ? C9 C10 H10 119.6 . . ? C11 C10 C9 120.8(7) . . ? C11 C10 H10 119.6 . . ? C10 C11 H11 119.1 . . ? C10 C11 N3 121.7(6) . . ? N3 C11 H11 119.1 . . ? C13 C12 H12 120.0 . . ? N3 C12 H12 120.0 . . ? N3 C12 C13 120.0(6) . . ? C9 C13 C12 121.1(7) . . ? C9 C13 H13 119.5 . . ? C12 C13 H13 119.5 . . ? C2 C14 H14A 110.2 . . ? C2 C14 H14B 110.2 . . ? H14A C14 H14B 108.5 . . ? O1 C14 C2 107.4(6) . . ? O1 C14 H14A 110.2 . . ? O1 C14 H14B 110.2 . . ? C4 C15 H15A 109.5 . . ? C4 C15 H15B 109.5 . . ? C4 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 O5 111.5(5) . . ? C21 C16 C17 124.1(6) . . ? C21 C16 O5 124.2(5) . . ? C16 C17 C18 117.3(6) . . ? C16 C17 C29 127.2(6) . . ? C18 C17 C29 114.3(5) . . ? C17 C18 H18 120.1 . . ? C19 C18 C17 119.9(6) . . ? C19 C18 H18 120.1 . . ? C18 C19 C30 121.5(6) . . ? C20 C19 C18 118.5(6) . . ? C20 C19 C30 120.1(6) . . ? C19 C20 H20 118.7 . . ? C19 C20 C21 122.6(7) . . ? C21 C20 H20 118.7 . . ? C16 C21 C20 117.6(6) . . ? C16 C21 C22 122.4(6) . . ? C20 C21 C22 119.4(6) . . ? C21 C22 H22 115.6 . . ? N4 C22 C21 128.7(6) . . ? N4 C22 H22 115.6 . . ? N5 C23 C24 120.0(5) . . ? O6 C23 C24 117.7(5) . . ? O6 C23 N5 121.1(5) . . ? C25 C24 C23 121.1(6) . . ? C28 C24 C23 120.7(6) . . ? C28 C24 C25 118.2(6) . . ? C24 C25 H25 119.6 . . ? C26 C25 C24 120.9(7) . . ? C26 C25 H25 119.6 . . ? C25 C26 H26 129.2 . . ? C25 C26 N6 119.1(6) . . ? N6 C26 H26 110.5 . . ? C28 C27 H27 120.5 . . ? N6 C27 H27 120.5 . . ? N6 C27 C28 119.1(5) . . ? C24 C28 C27 121.0(6) . . ? C24 C28 H28 119.5 . . ? C27 C28 H28 119.5 . . ? C17 C29 H29A 106.0 . . ? C17 C29 H29B 106.0 . . ? H29A C29 H29B 106.3 . . ? O4 C29 C17 125.4(5) . . ? O4 C29 H29A 106.0 . . ? O4 C29 H29B 106.0 . . ? C19 C30 H30A 92.1 . . ? C19 C30 H30B 111.5 . . ? C19 C30 H30C 123.1 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.4 . . ? C36 C31 C32 120.3(6) . . ? C36 C31 O8 124.9(5) . . ? O8 C31 C32 114.5(5) . . ? C31 C32 C44 123.5(6) . . ? C33 C32 C31 116.4(6) . . ? C33 C32 C44 119.9(6) . . ? C32 C33 H33 117.7 . . ? C34 C33 C32 124.6(6) . . ? C34 C33 H33 117.7 . . ? C33 C34 C35 118.6(6) . . ? C33 C34 C45 124.0(6) . . ? C35 C34 C45 117.3(6) . . ? C34 C35 H35 119.6 . . ? C34 C35 C36 120.8(6) . . ? C36 C35 H35 119.6 . . ? C31 C36 C35 119.0(6) . . ? C31 C36 C37 121.4(6) . . ? C35 C36 C37 119.5(6) . . ? C36 C37 H37 114.9 . . ? N7 C37 C36 130.1(6) . . ? N7 C37 H37 114.9 . . ? N8 C38 C39 115.2(5) . . ? O9 C38 C39 120.9(5) . . ? O9 C38 N8 123.8(5) . . ? C40 C39 C38 120.6(6) . . ? C40 C39 C43 119.0(7) . . ? C43 C39 C38 120.4(6) . . ? C39 C40 H40 119.9 . . ? C39 C40 C41 120.2(8) . . ? C41 C40 H40 119.9 . . ? C40 C41 H41 120.2 . . ? N9 C41 C40 119.7(7) . . ? N9 C41 H41 120.2 . . ? N9A C41 C40 119.7(7) . . ? C43 C42 H42 120.4 . . ? N9 C42 H42 120.4 . . ? N9 C42 C43 119.2(7) . . ? N9A C42 C43 119.2(7) . . ? C39 C43 H43 119.5 . . ? C42 C43 C39 120.9(7) . . ? C42 C43 H43 119.5 . . ? C32 C44 H44A 108.6 . . ? C32 C44 H44B 108.6 . . ? H44A C44 H44B 107.6 . . ? O7 C44 C32 114.5(5) . . ? O7 C44 H44A 108.6 . . ? O7 C44 H44B 108.6 . . ? C34 C45 H45A 109.5 . . ? C34 C45 H45B 109.5 . . ? C34 C45 H45C 109.5 . . ? H45A C45 H45B 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C47 C46 C51 119.7(6) . . ? O11 C46 C47 117.3(5) . . ? O11 C46 C51 122.9(5) . . ? C46 C47 C48 121.4(6) . . ? C46 C47 C59 118.6(6) . . ? C48 C47 C59 119.6(6) . . ? C47 C48 H48 120.6 . . ? C49 C48 C47 118.8(6) . . ? C49 C48 H48 120.6 . . ? C48 C49 C50 119.7(6) . . ? C48 C49 C60 121.7(6) . . ? C50 C49 C60 118.5(6) . . ? C49 C50 H50 119.1 . . ? C49 C50 C51 121.8(6) . . ? C51 C50 H50 119.1 . . ? C46 C51 C50 118.5(6) . . ? C46 C51 C52 125.2(6) . . ? C52 C51 C50 115.7(6) . . ? C51 C52 H52 117.4 . . ? N10 C52 C51 125.2(6) . . ? N10 C52 H52 117.4 . . ? N11 C53 C54 114.5(5) . . ? O12 C53 C54 119.1(6) . . ? O12 C53 N11 126.2(5) . . ? C55 C54 C53 120.3(7) . . ? C58 C54 C53 118.1(7) . . ? C58 C54 C55 121.5(7) . . ? C54 C55 H55 121.4 . . ? C54 C55 C56 117.2(7) . . ? C56 C55 H55 121.4 . . ? C55 C56 H56 119.9 . . ? N12 C56 C55 120.2(6) . . ? N12 C56 H56 119.9 . . ? C58 C57 H57 121.6 . . ? N12 C57 H57 121.6 . . ? N12 C57 C58 116.9(6) . . ? C54 C58 C57 121.8(7) . . ? C54 C58 H58 132.8 . . ? C57 C58 H58 105.4 . . ? C47 C59 H59A 106.8 . . ? C47 C59 H59B 106.8 . . ? H59A C59 H59B 106.6 . . ? O10 C59 C47 122.2(5) . . ? O10 C59 H59A 106.8 . . ? O10 C59 H59B 106.8 . . ? C49 C60 H60A 109.5 . . ? C49 C60 H60B 109.5 . . ? C49 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C66 C61 C62 119.8(6) . . ? O14 C61 C62 117.5(5) . . ? O14 C61 C66 122.6(5) . . ? C61 C62 C74 121.3(6) . . ? C63 C62 C61 119.1(6) . . ? C63 C62 C74 119.5(6) . . ? C62 C63 H63 119.4 . . ? C62 C63 C64 121.1(6) . . ? C64 C63 H63 119.4 . . ? C63 C64 C75 118.9(6) . . ? C65 C64 C63 120.7(6) . . ? C65 C64 C75 120.0(6) . . ? C64 C65 H65 120.4 . . ? C64 C65 C66 119.2(6) . . ? C66 C65 H65 120.4 . . ? C61 C66 C65 120.0(7) . . ? C61 C66 C67 129.9(6) . . ? C67 C66 C65 110.1(6) . . ? C66 C67 H67 118.2 . . ? C66 C67 N13 123.7(6) . . ? N13 C67 H67 118.2 . . ? N14 C68 C69 119.2(5) . . ? O15 C68 C69 117.0(5) . . ? O15 C68 N14 123.8(5) . . ? C70 C69 C68 123.3(6) . . ? C70 C69 C73 119.4(6) . . ? C73 C69 C68 117.2(6) . . ? C69 C70 H70 119.9 . . ? C71 C70 C69 120.2(7) . . ? C71 C70 H70 119.9 . . ? C70 C71 H71 119.8 . . ? N15 C71 C70 120.5(6) . . ? N15 C71 H71 119.8 . . ? C73 C72 H72 119.0 . . ? N15 C72 H72 119.0 . . ? N15 C72 C73 122.1(5) . . ? C69 C73 H73 121.1 . . ? C72 C73 C69 117.9(6) . . ? C72 C73 H73 121.1 . . ? C62 C74 H74A 109.2 . . ? C62 C74 H74B 109.2 . . ? H74A C74 H74B 107.9 . . ? O13 C74 C62 112.2(4) . . ? O13 C74 H74A 109.2 . . ? O13 C74 H74B 109.2 . . ? C64 C75 H75A 109.5 . . ? C64 C75 H75B 109.5 . . ? C64 C75 H75C 109.5 . . ? H75A C75 H75B 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C77 C76 C81 120.6(5) . . ? C77 C76 O17 116.8(6) . . ? O17 C76 C81 122.2(5) . . ? C76 C77 C78 120.3(7) . . ? C76 C77 C89 124.5(6) . . ? C78 C77 C89 115.2(5) . . ? C77 C78 H78 119.7 . . ? C77 C78 C79 120.7(6) . . ? C79 C78 H78 119.7 . . ? C78 C79 C90 124.8(5) . . ? C80 C79 C78 118.5(6) . . ? C80 C79 C90 116.7(5) . . ? C79 C80 H80 119.7 . . ? C79 C80 C81 120.5(5) . . ? C81 C80 H80 119.7 . . ? C76 C81 C80 119.2(4) . . ? C76 C81 C82 121.7(5) . . ? C80 C81 C82 119.0(5) . . ? C81 C82 H82 116.7 . . ? N16 C82 C81 126.5(6) . . ? N16 C82 H82 116.7 . . ? N17 C83 C84 118.1(5) . . ? O18 C83 C84 121.8(5) . . ? O18 C83 N17 120.1(5) . . ? C85 C84 C83 123.4(6) . . ? C85 C84 C88 119.6(6) . . ? C88 C84 C83 116.9(6) . . ? C84 C85 H85 120.4 . . ? C86 C85 C84 119.2(7) . . ? C86 C85 H85 120.4 . . ? C85 C86 H86 119.6 . . ? C85 C86 N18 120.9(6) . . ? C85 C86 N18A 120.9(6) . . ? N18 C86 H86 119.6 . . ? C88 C87 H87 120.3 . . ? C88 C87 N18 119.3(6) . . ? C88 C87 N18A 119.3(6) . . ? N18 C87 H87 120.3 . . ? C84 C88 H88 119.5 . . ? C87 C88 C84 121.0(6) . . ? C87 C88 H88 119.5 . . ? C77 C89 H89A 107.6 . . ? C77 C89 H89B 110.2 . . ? H89A C89 H89B 108.0 . . ? O16 C89 C77 110.8(5) . . ? O16 C89 H89A 110.6 . . ? O16 C89 H89B 109.5 . . ? O16A C89 C77 110.8(5) . . ? O16A C89 H89A 110.6 . . ? O16A C89 H89B 109.5 . . ? C79 C90 H90A 109.5 . . ? C79 C90 H90B 109.5 . . ? C79 C90 H90C 109.5 . . ? H90A C90 H90B 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? H91A C91 H91B 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? O19 C91 H91A 109.5 . . ? O19 C91 H91B 109.5 . . ? O19 C91 H91C 109.5 . . ? H92A C92 H92B 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? O20 C92 H92A 109.5 . . ? O20 C92 H92B 109.5 . . ? O20 C92 H92C 109.5 . . ? C98 C93 C94 120.5(7) . . ? O22 C93 C94 116.8(6) . . ? O22 C93 C98 122.2(7) . . ? C93 C94 C95 119.9(7) . . ? C93 C94 C106 120.9(7) . . ? C95 C94 C106 119.2(8) . . ? C94 C95 H95 120.8 . . ? C94 C95 C96 118.5(8) . . ? C96 C95 H95 120.8 . . ? C95 C96 C107 123.7(7) . . ? C97 C96 C95 120.6(7) . . ? C97 C96 C107 115.6(7) . . ? C96 C97 H97 120.6 . . ? C98 C97 C96 118.8(7) . . ? C98 C97 H97 120.6 . . ? C93 C98 C97 121.3(7) . . ? C93 C98 C99 122.4(7) . . ? C97 C98 C99 116.2(7) . . ? C98 C99 H99 120.1 . . ? N19 C99 C98 119.8(6) . . ? N19 C99 H99 120.1 . . ? N20 C100 C101 123.0(6) . . ? O23 C100 C101 118.2(7) . . ? O23 C100 N20 117.9(6) . . ? C102 C101 C100 116.0(7) . . ? C105 C101 C100 124.3(7) . . ? C105 C101 C102 119.6(7) . . ? C101 C102 H102 120.9 . . ? C103 C102 C101 118.2(7) . . ? C103 C102 H102 120.9 . . ? C102 C103 H103 118.8 . . ? C102 C103 N21 122.4(6) . . ? N21 C103 H103 118.8 . . ? C105 C104 H104 118.9 . . ? C105 C104 N21 122.3(7) . . ? N21 C104 H104 118.9 . . ? C101 C105 H105 120.5 . . ? C104 C105 C101 118.9(8) . . ? C104 C105 H105 120.5 . . ? C94 C106 H10A 109.5 . . ? C94 C106 H10B 109.5 . . ? H10A C106 H10B 108.1 . . ? O21 C106 C94 110.9(6) . . ? O21 C106 H10A 109.5 . . ? O21 C106 H10B 109.5 . . ? C96 C107 H10C 109.5 . . ? C96 C107 H10D 109.5 . . ? C96 C107 H10E 109.5 . . ? H10C C107 H10D 109.5 . . ? H10C C107 H10E 109.5 . . ? H10D C107 H10E 109.5 . . ? C113 C108 C109 120.5(7) . . ? O25 C108 C109 114.3(6) . . ? O25 C108 C113 124.5(7) . . ? C110 C109 C108 117.1(7) . . ? C110 C109 C121 122.0(7) . . ? C121 C109 C108 120.7(7) . . ? C109 C110 H110 118.5 . . ? C111 C110 C109 123.0(7) . . ? C111 C110 H110 118.5 . . ? C110 C111 C112 118.1(6) . . ? C110 C111 C122 127.8(7) . . ? C112 C111 C122 114.1(7) . . ? C111 C112 H112 119.4 . . ? C111 C112 C113 121.3(7) . . ? C113 C112 H112 119.4 . . ? C108 C113 C112 119.9(8) . . ? C108 C113 C114 120.8(7) . . ? C112 C113 C114 119.0(7) . . ? C113 C114 H114 119.4 . . ? N22 C114 C113 121.2(6) . . ? N22 C114 H114 119.4 . . ? N23 C115 C116 122.4(6) . . ? O26 C115 C116 122.2(7) . . ? O26 C115 N23 115.3(5) . . ? C117 C116 C115 125.4(7) . . ? C117 C116 C120 118.1(7) . . ? C120 C116 C115 116.3(7) . . ? C116 C117 H117 118.9 . . ? C116 C117 C118 122.1(8) . . ? C118 C117 H117 118.9 . . ? C117 C118 H118 120.7 . . ? N24 C118 C117 120.0(7) . . ? N24 C118 H118 119.3 . . ? C120 C119 H119 120.1 . . ? C120 C119 N24 119.9(7) . . ? N24 C119 H119 120.1 . . ? C116 C120 H120 119.9 . . ? C119 C120 C116 120.1(7) . . ? C119 C120 H120 119.9 . . ? C109 C121 H12A 110.5 . . ? C109 C121 H12B 110.5 . . ? H12A C121 H12B 108.7 . . ? O24 C121 C109 106.2(6) . . ? O24 C121 H12A 110.5 . . ? O24 C121 H12B 110.5 . . ? C111 C122 H12C 109.5 . . ? C111 C122 H12D 109.5 . . ? C111 C122 H12E 109.5 . . ? H12C C122 H12D 109.5 . . ? H12C C122 H12E 109.5 . . ? H12D C122 H12E 109.5 . . ? H12L C123 H12M 109.4 . . ? H12L C123 H12N 109.5 . . ? H12M C123 H12N 109.6 . . ? O28 C123 H12L 108.8 . . ? O28 C123 H12M 112.1 . . ? O28 C123 H12N 107.4 . . ? H12O C124 H12P 109.5 . . ? H12O C124 H12Q 109.5 . . ? H12P C124 H12Q 109.5 . . ? O27 C124 H12O 112.8 . . ? O27 C124 H12P 108.7 . . ? O27 C124 H12Q 106.8 . . ? H12R C125 H12S 109.5 . . ? H12R C125 H12T 109.5 . . ? H12S C125 H12T 109.4 . . ? O29 C125 H12R 104.7 . . ? O29 C125 H12S 108.4 . . ? O29 C125 H12T 115.2 . . ? H12U C126 H12V 109.5 . . ? H12U C126 H12W 109.5 . . ? H12V C126 H12W 109.4 . . ? O30 C126 H12U 110.8 . . ? O30 C126 H12V 109.8 . . ? O30 C126 H12W 107.8 . . ? H12F C127 H12G 109.5 . . ? H12F C127 H12H 109.4 . . ? H12G C127 H12H 109.5 . . ? O31 C127 H12F 111.1 . . ? O31 C127 H12G 112.5 . . ? O31 C127 H12H 104.8 . . ? H12I C128 H12J 105.7 . . ? H12I C128 H12K 102.9 . . ? H12J C128 H12K 107.0 . . ? O31 C128 H12I 112.9 . . ? O31 C128 H12J 112.9 . . ? O31 C128 H12K 114.5 . . ? Er3 Er1 Er2 58.815(9) . . ? N1 Er1 Er2 89.28(14) . . ? N1 Er1 Er3 120.25(14) . . ? N1 Er1 N4 131.16(18) . . ? N1 Er1 O13 78.47(16) . . ? N4 Er1 Er2 138.10(13) . . ? N4 Er1 Er3 99.37(12) . . ? O2 Er1 Er2 40.22(11) . . ? O2 Er1 Er3 99.01(11) . . ? O2 Er1 N1 67.99(17) . . ? O2 Er1 N4 136.14(17) . . ? O2 Er1 O3 129.27(15) . . ? O2 Er1 O5 139.33(15) . . ? O2 Er1 O6 72.65(15) . . ? O2 Er1 O7 72.45(15) . . ? O2 Er1 O13 74.31(14) . . ? O2 Er1 O19 95.65(15) . . ? O2 Er1 O19A 95.65(15) . . ? O3 Er1 Er2 128.92(11) . . ? O3 Er1 Er3 98.43(10) . . ? O3 Er1 N1 62.04(17) . . ? O3 Er1 N4 86.50(17) . . ? O3 Er1 O5 68.14(15) . . ? O3 Er1 O6 138.00(14) . . ? O3 Er1 O7 139.66(15) . . ? O3 Er1 O13 87.54(14) . . ? O3 Er1 O19 72.76(15) . . ? O3 Er1 O19A 72.76(15) . . ? O5 Er1 Er2 99.19(10) . . ? O5 Er1 Er3 40.68(10) . . ? O5 Er1 N1 121.15(16) . . ? O5 Er1 N4 71.33(15) . . ? O5 Er1 O6 121.88(14) . . ? O5 Er1 O7 75.03(14) . . ? O5 Er1 O13 69.91(13) . . ? O5 Er1 O19 124.82(14) . . ? O5 Er1 O19A 124.82(14) . . ? O6 Er1 Er2 91.62(9) . . ? O6 Er1 Er3 114.18(10) . . ? O6 Er1 N1 115.88(17) . . ? O6 Er1 N4 63.50(15) . . ? O6 Er1 O13 134.37(13) . . ? O7 Er1 Er2 42.15(10) . . ? O7 Er1 Er3 41.28(10) . . ? O7 Er1 N1 131.35(17) . . ? O7 Er1 N4 97.06(16) . . ? O7 Er1 O6 76.25(14) . . ? O7 Er1 O13 64.27(13) . . ? O13 Er1 Er2 43.56(9) . . ? O13 Er1 Er3 42.90(9) . . ? O13 Er1 N4 140.16(14) . . ? O19 Er1 Er2 135.86(10) . . ? O19 Er1 Er3 165.31(10) . . ? O19 Er1 N1 66.63(18) . . ? O19 Er1 N4 68.88(16) . . ? O19 Er1 O6 69.36(15) . . ? O19 Er1 O7 145.59(15) . . ? O19 Er1 O13 144.83(14) . . ? O19A Er1 Er2 135.86(10) . . ? O19A Er1 Er3 165.31(10) . . ? O19A Er1 N1 66.63(18) . . ? O19A Er1 N4 68.88(16) . . ? O19A Er1 O6 69.36(15) . . ? O19A Er1 O7 145.59(15) . . ? O19A Er1 O13 144.83(14) . . ? Er3 Er2 Er1 60.103(9) . . ? N10 Er2 Er1 137.56(13) . . ? N10 Er2 Er3 99.91(13) . . ? N10 Er2 O13 94.72(15) . . ? O1 Er2 Er1 93.05(10) . . ? O1 Er2 Er3 131.56(10) . . ? O1 Er2 N10 123.82(16) . . ? O1 Er2 O13 136.28(14) . . ? O2 Er2 Er1 39.33(10) . . ? O2 Er2 Er3 99.41(10) . . ? O2 Er2 N10 136.81(17) . . ? O2 Er2 O1 63.87(15) . . ? O2 Er2 O7 71.75(14) . . ? O2 Er2 O12 72.39(15) . . ? O2 Er2 O13 74.06(14) . . ? O2 Er2 O20 128.72(16) . . ? O7 Er2 Er1 42.19(9) . . ? O7 Er2 Er3 42.09(10) . . ? O7 Er2 N10 141.06(16) . . ? O7 Er2 O1 90.37(14) . . ? O7 Er2 O13 64.68(13) . . ? O11 Er2 Er1 101.62(10) . . ? O11 Er2 Er3 41.81(10) . . ? O11 Er2 N10 71.70(16) . . ? O11 Er2 O1 130.37(14) . . ? O11 Er2 O2 140.51(14) . . ? O11 Er2 O7 71.65(14) . . ? O11 Er2 O12 134.31(14) . . ? O11 Er2 O13 77.33(13) . . ? O11 Er2 O20 72.20(15) . . ? O12 Er2 Er1 98.36(11) . . ? O12 Er2 Er3 131.63(10) . . ? O12 Er2 N10 65.88(18) . . ? O12 Er2 O1 88.58(14) . . ? O12 Er2 O7 140.42(15) . . ? O12 Er2 O13 89.76(14) . . ? O12 Er2 O20 115.55(15) . . ? O13 Er2 Er1 44.12(9) . . ? O13 Er2 Er3 43.65(9) . . ? O20 Er2 Er1 138.29(12) . . ? O20 Er2 Er3 106.53(11) . . ? O20 Er2 N10 81.05(18) . . ? O20 Er2 O1 65.77(16) . . ? O20 Er2 O7 99.82(15) . . ? O20 Er2 O13 149.03(14) . . ? Er2 Er3 Er1 61.083(9) . . ? Er2 Er3 Er4 152.958(12) . . ? Er2 Er3 Er5 127.812(12) . . ? Er4 Er3 Er1 126.830(11) . . ? Er4 Er3 Er5 60.261(9) . . ? Er5 Er3 Er1 151.141(12) . . ? O4 Er3 Er1 120.57(10) . . ? O4 Er3 Er2 162.04(10) . . ? O4 Er3 Er4 42.86(10) . . ? O4 Er3 Er5 41.34(10) . . ? O4 Er3 O13 121.73(14) . . ? O5 Er3 Er1 41.82(11) . . ? O5 Er3 Er2 102.59(11) . . ? O5 Er3 Er4 91.75(10) . . ? O5 Er3 Er5 118.06(10) . . ? O5 Er3 O4 79.58(14) . . ? O5 Er3 O7 77.25(14) . . ? O5 Er3 O11 144.33(15) . . ? O5 Er3 O13 72.18(14) . . ? O7 Er3 Er1 42.65(10) . . ? O7 Er3 Er2 43.47(10) . . ? O7 Er3 Er4 120.87(10) . . ? O7 Er3 Er5 164.59(10) . . ? O7 Er3 O4 151.09(14) . . ? O7 Er3 O13 66.44(13) . . ? O8 Er3 Er1 92.60(10) . . ? O8 Er3 Er2 119.69(10) . . ? O8 Er3 Er4 41.91(10) . . ? O8 Er3 Er5 101.86(10) . . ? O8 Er3 O4 78.23(14) . . ? O8 Er3 O5 75.69(14) . . ? O8 Er3 O7 79.48(14) . . ? O8 Er3 O10 71.92(13) . . ? O8 Er3 O11 116.31(14) . . ? O8 Er3 O13 137.15(13) . . ? O10 Er3 Er1 163.74(10) . . ? O10 Er3 Er2 121.93(10) . . ? O10 Er3 Er4 42.49(10) . . ? O10 Er3 Er5 42.24(10) . . ? O10 Er3 O4 62.23(14) . . ? O10 Er3 O5 133.72(14) . . ? O10 Er3 O7 126.46(14) . . ? O10 Er3 O11 80.76(14) . . ? O10 Er3 O13 150.06(14) . . ? O11 Er3 Er1 102.58(11) . . ? O11 Er3 Er2 41.79(11) . . ? O11 Er3 Er4 120.08(11) . . ? O11 Er3 Er5 93.27(10) . . ? O11 Er3 O4 134.33(14) . . ? O11 Er3 O7 72.75(14) . . ? O11 Er3 O13 78.38(15) . . ? O13 Er3 Er1 44.66(9) . . ? O13 Er3 Er2 44.87(10) . . ? O13 Er3 Er4 160.99(10) . . ? O13 Er3 Er5 117.97(9) . . ? O14 Er3 Er1 120.77(9) . . ? O14 Er3 Er2 92.63(10) . . ? O14 Er3 Er4 101.08(9) . . ? O14 Er3 Er5 40.95(9) . . ? O14 Er3 O4 70.98(14) . . ? O14 Er3 O5 117.27(14) . . ? O14 Er3 O7 135.82(14) . . ? O14 Er3 O8 142.81(14) . . ? O14 Er3 O10 75.49(13) . . ? O14 Er3 O11 74.70(14) . . ? O14 Er3 O13 78.43(13) . . ? Er3 Er4 Er5 59.997(9) . . ? N7 Er4 Er3 103.33(12) . . ? N7 Er4 Er5 143.35(13) . . ? O4 Er4 Er3 42.47(9) . . ? O4 Er4 Er5 41.22(10) . . ? O4 Er4 N7 103.53(16) . . ? O4 Er4 O16 148.24(15) . . ? O4 Er4 O16A 148.24(15) . . ? O8 Er4 Er3 41.29(10) . . ? O8 Er4 Er5 100.98(10) . . ? O8 Er4 N7 72.85(15) . . ? O8 Er4 O4 77.34(14) . . ? O8 Er4 O10 70.51(13) . . ? O8 Er4 O16 133.09(15) . . ? O8 Er4 O16A 133.09(15) . . ? O9 Er4 Er3 118.51(9) . . ? O9 Er4 Er5 93.87(10) . . ? O9 Er4 N7 64.16(15) . . ? O9 Er4 O4 80.09(13) . . ? O9 Er4 O8 124.36(13) . . ? O9 Er4 O10 135.26(14) . . ? O9 Er4 O16 86.25(15) . . ? O9 Er4 O16A 86.25(15) . . ? O10 Er4 Er3 41.35(9) . . ? O10 Er4 Er5 42.21(10) . . ? O10 Er4 N7 142.59(15) . . ? O10 Er4 O4 61.24(13) . . ? O10 Er4 O16 114.54(14) . . ? O10 Er4 O16A 114.54(14) . . ? O16 Er4 Er3 153.46(11) . . ? O16 Er4 Er5 112.38(11) . . ? O16 Er4 N7 95.90(17) . . ? O17 Er4 Er3 101.64(10) . . ? O17 Er4 Er5 41.75(10) . . ? O17 Er4 N7 139.41(15) . . ? O17 Er4 O4 75.12(14) . . ? O17 Er4 O8 141.83(15) . . ? O17 Er4 O9 75.89(15) . . ? O17 Er4 O10 73.24(14) . . ? O17 Er4 O16 73.78(15) . . ? O17 Er4 O16A 73.78(15) . . ? O16A Er4 Er3 153.46(11) . . ? O16A Er4 Er5 112.38(11) . . ? O16A Er4 N7 95.90(17) . . ? Er3 Er5 Er4 59.742(9) . . ? N13 Er5 Er3 109.60(13) . . ? N13 Er5 Er4 149.98(12) . . ? N16 Er5 Er3 142.97(12) . . ? N16 Er5 Er4 101.92(12) . . ? N16 Er5 N13 100.75(17) . . ? O4 Er5 Er3 42.18(10) . . ? O4 Er5 Er4 42.43(10) . . ? O4 Er5 N13 147.47(16) . . ? O4 Er5 N16 101.81(15) . . ? O4 Er5 O10 62.08(13) . . ? O4 Er5 O17 75.18(15) . . ? O10 Er5 Er3 41.18(8) . . ? O10 Er5 Er4 42.28(9) . . ? O10 Er5 N13 109.97(16) . . ? O10 Er5 N16 142.22(15) . . ? O14 Er5 Er3 40.76(9) . . ? O14 Er5 Er4 100.37(9) . . ? O14 Er5 N13 75.97(15) . . ? O14 Er5 N16 136.02(15) . . ? O14 Er5 O4 71.52(14) . . ? O14 Er5 O10 74.40(13) . . ? O14 Er5 O17 140.97(14) . . ? O15 Er5 Er3 128.87(11) . . ? O15 Er5 Er4 100.07(10) . . ? O15 Er5 N13 63.34(15) . . ? O15 Er5 N16 83.49(16) . . ? O15 Er5 O4 142.50(14) . . ? O15 Er5 O10 90.94(14) . . ? O15 Er5 O14 128.76(14) . . ? O15 Er5 O17 71.80(15) . . ? O15 Er5 O18 126.36(15) . . ? O17 Er5 Er3 100.24(10) . . ? O17 Er5 Er4 40.60(10) . . ? O17 Er5 N13 135.05(16) . . ? O17 Er5 N16 70.41(15) . . ? O17 Er5 O10 72.35(13) . . ? O18 Er5 Er3 99.03(11) . . ? O18 Er5 Er4 127.27(10) . . ? O18 Er5 N13 80.43(15) . . ? O18 Er5 N16 65.12(16) . . ? O18 Er5 O4 88.16(14) . . ? O18 Er5 O10 140.20(14) . . ? O18 Er5 O14 71.17(15) . . ? O18 Er5 O17 127.72(15) . . ? C7 N1 Er1 131.9(3) . . ? C7 N1 N2 105.5(5) . . ? N2 N1 Er1 120.7(4) . . ? C8 N2 H2 123.4 . . ? N1 N2 C8 113.2(4) . . ? N1 N2 H2 123.4 . . ? C12 N3 C11 118.3(4) . . ? C22 N4 Er1 128.9(3) . . ? C22 N4 N5 113.2(4) . . ? N5 N4 Er1 117.6(4) . . ? C23 N5 N4 113.0(4) . . ? C23 N5 H5A 123.5 . . ? N4 N5 H5A 123.5 . . ? C27 N6 C26 121.0(4) . . ? C37 N7 Er4 127.2(3) . . ? C37 N7 N8 115.1(4) . . ? N8 N7 Er4 116.6(3) . . ? C38 N8 N7 110.7(4) . . ? C38 N8 H8 124.6 . . ? N7 N8 H8 124.6 . . ? C42 N9 C41 121.0(5) . . ? C52 N10 Er2 132.9(3) . . ? C52 N10 N11 107.8(4) . . ? N11 N10 Er2 119.3(4) . . ? C53 N11 N10 107.6(4) . . ? C53 N11 H11A 126.2 . . ? N10 N11 H11A 126.2 . . ? C57 N12 C56 122.3(5) . . ? C67 N13 Er5 127.1(3) . . ? N14 N13 C67 112.8(4) . . ? N14 N13 Er5 119.9(4) . . ? C68 N14 H14 125.9 . . ? N13 N14 C68 108.3(4) . . ? N13 N14 H14 125.9 . . ? C71 N15 C72 119.9(4) . . ? C82 N16 Er5 131.5(3) . . ? C82 N16 N17 110.1(5) . . ? N17 N16 Er5 118.4(4) . . ? C83 N17 N16 110.3(4) . . ? C83 N17 H17 124.9 . . ? N16 N17 H17 124.9 . . ? C87 N18 C86 120.0(4) . . ? C99 N19 N20 103.6(5) . . ? C100 N20 N19 110.2(5) . . ? C100 N20 H20B 124.9 . . ? N19 N20 H20B 124.9 . . ? C104 N21 C103 118.2(4) . . ? C114 N22 N23 107.5(5) . . ? C115 N23 N22 110.3(5) . . ? C115 N23 H23 124.8 . . ? N22 N23 H23 124.8 . . ? C118 N24 C119 119.6(5) . . ? C14 O1 Er2 139.1(3) . . ? C1 O2 Er1 128.7(3) . . ? C1 O2 Er2 130.3(3) . . ? Er1 O2 Er2 100.45(16) . . ? C8 O3 Er1 132.6(3) . . ? C29 O4 Er3 116.8(3) . . ? C29 O4 Er4 121.0(3) . . ? C29 O4 Er5 125.0(3) . . ? Er3 O4 Er4 94.67(13) . . ? Er5 O4 Er3 96.48(14) . . ? Er5 O4 Er4 96.35(15) . . ? C16 O5 Er1 130.0(2) . . ? C16 O5 Er3 131.1(3) . . ? Er3 O5 Er1 97.50(15) . . ? C23 O6 Er1 118.8(3) . . ? C44 O7 Er1 133.5(3) . . ? C44 O7 Er2 116.5(3) . . ? C44 O7 Er3 112.7(3) . . ? Er2 O7 Er1 95.66(14) . . ? Er3 O7 Er1 96.07(15) . . ? Er3 O7 Er2 94.45(14) . . ? C31 O8 Er3 130.9(2) . . ? C31 O8 Er4 131.3(2) . . ? Er3 O8 Er4 96.81(15) . . ? C38 O9 Er4 120.6(3) . . ? C59 O10 Er3 109.0(3) . . ? C59 O10 Er4 128.3(3) . . ? C59 O10 Er5 124.1(3) . . ? Er3 O10 Er4 96.15(14) . . ? Er3 O10 Er5 96.57(14) . . ? Er5 O10 Er4 95.52(14) . . ? C46 O11 Er2 134.1(2) . . ? C46 O11 Er3 126.0(2) . . ? Er2 O11 Er3 96.41(16) . . ? C53 O12 Er2 119.7(3) . . ? C74 O13 Er1 121.9(2) . . ? C74 O13 Er2 136.4(3) . . ? C74 O13 Er3 111.2(3) . . ? Er2 O13 Er1 92.31(12) . . ? Er3 O13 Er1 92.44(13) . . ? Er3 O13 Er2 91.49(14) . . ? C61 O14 Er3 130.3(3) . . ? C61 O14 Er5 131.3(3) . . ? Er3 O14 Er5 98.29(13) . . ? C68 O15 Er5 122.4(3) . . ? C89 O16 Er4 116.2(3) . . ? C76 O17 Er4 132.5(3) . . ? C76 O17 Er5 129.7(3) . . ? Er4 O17 Er5 97.64(15) . . ? C83 O18 Er5 125.7(3) . . ? C91 O19 Er1 135.7(3) . . ? C92 O20 Er2 120.7(3) . . ? C92 O20 H20A 107.5 . . ? Er2 O20 H20A 107.1 . . ? C93 O22 H22A 119.9 . . ? C108 O25 H25A 117.6 . . ? C124 O27 H27A 112.1 . . ? C123 O28 H28A 106.8 . . ? C125 O29 H29 132.5 . . ? C126 O30 H30 141.7 . . ? C127 O31 H31A 168.4 . . ? C127 O31 H31B 106.6 . . ? C128 O31 H31A 110.0 . . ? C128 O31 H31B 172.3 . . ? H31A O31 H31B 62.4 . . ? H1WA O1W H1WA 180.0 . 3_756 ? H1WA O1W H1WB 109.5 3_756 3_756 ? H1WA O1W H1WB 70.5 . 3_756 ? H1WA O1W H1WB 109.5 . . ? H1WB O1W H1WA 70.5 . 3_756 ? H1WB O1W H1WB 180.0 . 3_756 ? H2WA O2W H2WB 109.5 . . ? H3WA O3W H3WB 104.4 . . ? H4WA O4W H4WB 109.4 . . ? H5WA O5W H5WB 109.4 . . ? H6WA O6W H6WB 109.5 . . ? H7WA O7W H7WB 109.5 . . ? H8WA O8W H8WB 109.5 . . ? H9WA O9W H9WB 109.5 . . ? H10F O10W H10G 109.5 . . ? H11B O11W H11C 109.5 . . ? H12X O12W H12Y 114.0 . . ? H13A O13W H13B 109.5 . . ? H14C O14W H14D 109.5 . . ? H15D O15W H15E 109.5 . . ? H16A O16W H16B 108.7 . . ? C89 O16A Er4 116.2(3) . . ? C42 N9A C41 121.0(5) . . ? C91 O19A Er1 135.7(3) . . ? C87 N18A C86 120.0(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 1.385(9) . ? C1 C6 1.381(9) . ? C1 O2 1.352(7) . ? C2 C3 1.457(10) . ? C2 C14 1.425(10) . ? C3 H3 0.9500 . ? C3 C4 1.377(10) . ? C4 C5 1.364(10) . ? C4 C15 1.516(9) . ? C5 H5 0.9500 . ? C5 C6 1.438(9) . ? C6 C7 1.420(9) . ? C7 H7 0.9500 . ? C7 N1 1.311(7) . ? C8 C9 1.436(9) . ? C8 N2 1.437(7) . ? C8 O3 1.257(6) . ? C9 C10 1.424(9) . ? C9 C13 1.382(9) . ? C10 H10 0.9500 . ? C10 C11 1.365(9) . ? C11 H11 0.9500 . ? C11 N3 1.404(7) . ? C12 H12 0.9500 . ? C12 C13 1.420(9) . ? C12 N3 1.399(7) . ? C13 H13 0.9500 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C14 O1 1.388(7) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.399(8) . ? C16 C21 1.353(9) . ? C16 O5 1.432(6) . ? C17 C18 1.430(8) . ? C17 C29 1.477(9) . ? C18 H18 0.9500 . ? C18 C19 1.416(8) . ? C19 C20 1.385(8) . ? C19 C30 1.493(8) . ? C20 H20 0.9500 . ? C20 C21 1.403(9) . ? C21 C22 1.435(9) . ? C22 H22 0.9500 . ? C22 N4 1.255(6) . ? C23 C24 1.490(9) . ? C23 N5 1.361(7) . ? C23 O6 1.284(7) . ? C24 C25 1.464(9) . ? C24 C28 1.385(9) . ? C25 H25 0.9500 . ? C25 C26 1.337(9) . ? C26 H26 0.9303 . ? C26 N6 1.441(7) . ? C27 H27 0.9500 . ? C27 C28 1.412(9) . ? C27 N6 1.374(7) . ? C28 H28 0.9500 . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C29 O4 1.335(6) . ? C30 H30A 0.9600 . ? C30 H30B 0.9599 . ? C30 H30C 0.9596 . ? C31 C32 1.426(8) . ? C31 C36 1.376(8) . ? C31 O8 1.385(6) . ? C32 C33 1.360(8) . ? C32 C44 1.551(8) . ? C33 H33 0.9500 . ? C33 C34 1.355(8) . ? C34 C35 1.356(8) . ? C34 C45 1.448(8) . ? C35 H35 0.9500 . ? C35 C36 1.408(8) . ? C36 C37 1.473(8) . ? C37 H37 0.9500 . ? C37 N7 1.227(6) . ? C38 C39 1.521(9) . ? C38 N8 1.361(6) . ? C38 O9 1.260(6) . ? C39 C40 1.335(10) . ? C39 C43 1.437(10) . ? C40 H40 0.9500 . ? C40 C41 1.431(10) . ? C41 H41 0.9500 . ? C41 N9 1.376(8) . ? C41 N9A 1.376(8) . ? C42 H42 0.9500 . ? C42 C43 1.373(10) . ? C42 N9 1.372(8) . ? C42 N9A 1.372(8) . ? C43 H43 0.9500 . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C44 O7 1.381(6) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 C47 1.369(8) . ? C46 C51 1.386(8) . ? C46 O11 1.358(6) . ? C47 C48 1.419(9) . ? C47 C59 1.460(8) . ? C48 H48 0.9500 . ? C48 C49 1.365(8) . ? C49 C50 1.382(9) . ? C49 C60 1.531(9) . ? C50 H50 0.9500 . ? C50 C51 1.402(9) . ? C51 C52 1.397(9) . ? C52 H52 0.9500 . ? C52 N10 1.278(7) . ? C53 C54 1.525(10) . ? C53 N11 1.423(7) . ? C53 O12 1.234(7) . ? C54 C55 1.401(11) . ? C54 C58 1.390(10) . ? C55 H55 0.9500 . ? C55 C56 1.429(10) . ? C56 H56 0.9500 . ? C56 N12 1.415(7) . ? C57 H57 0.9500 . ? C57 C58 1.423(10) . ? C57 N12 1.382(7) . ? C58 H58 0.9498 . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C59 O10 1.363(6) . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 C62 1.435(8) . ? C61 C66 1.389(9) . ? C61 O14 1.384(6) . ? C62 C63 1.362(8) . ? C62 C74 1.463(8) . ? C63 H63 0.9500 . ? C63 C64 1.395(9) . ? C64 C65 1.385(9) . ? C64 C75 1.528(9) . ? C65 H65 0.9500 . ? C65 C66 1.411(9) . ? C66 C67 1.399(9) . ? C67 H67 0.9500 . ? C67 N13 1.410(6) . ? C68 C69 1.483(9) . ? C68 N14 1.375(6) . ? C68 O15 1.266(6) . ? C69 C70 1.399(9) . ? C69 C73 1.430(8) . ? C70 H70 0.9500 . ? C70 C71 1.393(9) . ? C71 H71 0.9500 . ? C71 N15 1.370(7) . ? C72 H72 0.9500 . ? C72 C73 1.388(8) . ? C72 N15 1.383(6) . ? C73 H73 0.9500 . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C74 O13 1.386(6) . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C76 C77 1.353(9) . ? C76 C81 1.400(6) . ? C76 O17 1.360(6) . ? C77 C78 1.400(9) . ? C77 C89 1.438(7) . ? C78 H78 0.9500 . ? C78 C79 1.403(9) . ? C79 C80 1.386(9) . ? C79 C90 1.530(6) . ? C80 H80 0.9500 . ? C80 C81 1.410(6) . ? C81 C82 1.452(8) . ? C82 H82 0.9500 . ? C82 N16 1.242(6) . ? C83 C84 1.514(9) . ? C83 N17 1.404(6) . ? C83 O18 1.276(6) . ? C84 C85 1.388(9) . ? C84 C88 1.395(8) . ? C85 H85 0.9500 . ? C85 C86 1.371(9) . ? C86 H86 0.9500 . ? C86 N18 1.387(7) . ? C86 N18A 1.387(7) . ? C87 H87 0.9500 . ? C87 C88 1.362(8) . ? C87 N18 1.386(7) . ? C87 N18A 1.386(7) . ? C88 H88 0.9500 . ? C89 H89A 0.9706 . ? C89 H89B 0.9694 . ? C89 O16 1.359(6) . ? C89 O16A 1.359(6) . ? C90 H90A 0.9800 . ? C90 H90B 0.9800 . ? C90 H90C 0.9800 . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C91 O19 1.465(6) . ? C91 O19A 1.465(6) . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C92 O20 1.394(7) . ? C93 C94 1.396(10) . ? C93 C98 1.360(10) . ? C93 O22 1.349(7) . ? C94 C95 1.398(10) . ? C94 C106 1.436(10) . ? C95 H95 0.9500 . ? C95 C96 1.406(10) . ? C96 C97 1.401(10) . ? C96 C107 1.517(9) . ? C97 H97 0.9500 . ? C97 C98 1.378(10) . ? C98 C99 1.502(11) . ? C99 H99 0.9500 . ? C99 N19 1.352(8) . ? C100 C101 1.517(11) . ? C100 N20 1.374(8) . ? C100 O23 1.253(8) . ? C101 C102 1.428(10) . ? C101 C105 1.423(10) . ? C102 H102 0.9500 . ? C102 C103 1.350(9) . ? C103 H103 0.9500 . ? C103 N21 1.405(6) . ? C104 H104 0.9500 . ? C104 C105 1.350(10) . ? C104 N21 1.381(8) . ? C105 H105 0.9500 . ? C106 H10A 0.9900 . ? C106 H10B 0.9900 . ? C106 O21 1.366(7) . ? C107 H10C 0.9800 . ? C107 H10D 0.9800 . ? C107 H10E 0.9800 . ? C108 C109 1.451(10) . ? C108 C113 1.369(10) . ? C108 O25 1.333(8) . ? C109 C110 1.399(10) . ? C109 C121 1.409(9) . ? C110 H110 0.9500 . ? C110 C111 1.388(9) . ? C111 C112 1.399(9) . ? C111 C122 1.460(9) . ? C112 H112 0.9500 . ? C112 C113 1.412(10) . ? C113 C114 1.415(10) . ? C114 H114 0.9500 . ? C114 N22 1.291(7) . ? C115 C116 1.471(10) . ? C115 N23 1.427(8) . ? C115 O26 1.262(7) . ? C116 C117 1.378(10) . ? C116 C120 1.416(10) . ? C117 H117 0.9500 . ? C117 C118 1.394(10) . ? C118 H118 0.9298 . ? C118 N24 1.346(7) . ? C119 H119 0.9500 . ? C119 C120 1.371(10) . ? C119 N24 1.439(8) . ? C120 H120 0.9500 . ? C121 H12A 0.9900 . ? C121 H12B 0.9900 . ? C121 O24 1.386(8) . ? C122 H12C 0.9800 . ? C122 H12D 0.9800 . ? C122 H12E 0.9800 . ? C123 H12L 0.8506 . ? C123 H12M 0.8498 . ? C123 H12N 0.8497 . ? C123 O28 1.500(2) . ? C124 H12O 0.9597 . ? C124 H12P 0.9594 . ? C124 H12Q 0.9607 . ? C124 O27 1.786(17) . ? C125 H12R 0.9598 . ? C125 H12S 0.9599 . ? C125 H12T 0.9606 . ? C125 O29 1.490(18) . ? C126 H12U 0.9604 . ? C126 H12V 0.9601 . ? C126 H12W 0.9601 . ? C126 O30 1.4901(10) . ? C127 H12F 0.9598 . ? C127 H12G 0.9603 . ? C127 H12H 0.9602 . ? C127 O31 1.60(2) . ? C128 H12I 1.0100 . ? C128 H12J 0.9560 . ? C128 H12K 0.9942 . ? C128 O31 1.65(2) . ? Er1 Er2 3.5674(4) . ? Er1 Er3 3.5331(5) . ? Er1 N1 2.428(6) . ? Er1 N4 2.507(5) . ? Er1 O2 2.299(4) . ? Er1 O3 2.300(4) . ? Er1 O5 2.376(4) . ? Er1 O6 2.426(4) . ? Er1 O7 2.407(4) . ? Er1 O13 2.486(4) . ? Er1 O19 2.398(4) . ? Er1 O19A 2.398(4) . ? Er2 Er3 3.4866(5) . ? Er2 N10 2.455(5) . ? Er2 O1 2.451(4) . ? Er2 O2 2.342(5) . ? Er2 O7 2.406(4) . ? Er2 O11 2.338(4) . ? Er2 O12 2.375(5) . ? Er2 O13 2.461(4) . ? Er2 O20 2.393(5) . ? Er3 Er4 3.4905(4) . ? Er3 Er5 3.4996(5) . ? Er3 O4 2.365(4) . ? Er3 O5 2.323(4) . ? Er3 O7 2.344(4) . ? Er3 O8 2.319(4) . ? Er3 O10 2.320(4) . ? Er3 O11 2.339(4) . ? Er3 O13 2.407(4) . ? Er3 O14 2.309(4) . ? Er4 Er5 3.5088(5) . ? Er4 N7 2.488(5) . ? Er4 O4 2.382(4) . ? Er4 O8 2.348(4) . ? Er4 O9 2.341(4) . ? Er4 O10 2.371(4) . ? Er4 O16 2.417(4) . ? Er4 O17 2.304(4) . ? Er4 O16A 2.417(4) . ? Er5 N13 2.492(5) . ? Er5 N16 2.456(6) . ? Er5 O4 2.327(4) . ? Er5 O10 2.368(4) . ? Er5 O14 2.318(4) . ? Er5 O15 2.260(4) . ? Er5 O17 2.358(4) . ? Er5 O18 2.267(4) . ? N1 N2 1.385(7) . ? N2 H2 0.8800 . ? N4 N5 1.401(7) . ? N5 H5A 0.8800 . ? N7 N8 1.388(7) . ? N8 H8 0.8800 . ? N10 N11 1.436(7) . ? N11 H11A 0.8800 . ? N13 N14 1.321(7) . ? N14 H14 0.8800 . ? N16 N17 1.416(7) . ? N17 H17 0.8800 . ? N19 N20 1.447(9) . ? N20 H20B 0.8800 . ? N22 N23 1.444(9) . ? N23 H23 0.8800 . ? O20 H20A 0.9698 . ? O22 H22A 0.9302 . ? O25 H25A 0.9301 . ? O27 H27A 0.9605 . ? O28 H28A 0.8497 . ? O29 H29 0.9600 . ? O30 H30 0.9598 . ? O31 H31A 0.8496 . ? O31 H31B 0.8502 . ? O1W H1WA 0.8499 . ? O1W H1WA 0.8499 3_756 ? O1W H1WB 0.8500 3_756 ? O1W H1WB 0.8500 . ? O2W H2WA 0.8507 . ? O2W H2WB 0.8503 . ? O3W H3WA 0.8501 . ? O3W H3WB 0.9596 . ? O4W H4WA 0.8503 . ? O4W H4WB 0.8506 . ? O5W H5WA 0.8495 . ? O5W H5WB 0.8505 . ? O6W H6WA 0.8499 . ? O6W H6WB 0.8497 . ? O7W H7WA 0.8498 . ? O7W H7WB 0.8501 . ? O8W H8WA 0.8498 . ? O8W H8WB 0.8506 . ? O9W H9WA 0.8501 . ? O9W H9WB 0.8496 . ? O10W H10F 0.8502 . ? O10W H10G 0.8493 . ? O11W H11B 0.8498 . ? O11W H11C 0.8499 . ? O12W H12X 0.8500 . ? O12W H12Y 0.8503 . ? O13W H13A 0.8503 . ? O13W H13B 0.8498 . ? O14W H14C 0.8496 . ? O14W H14D 0.8502 . ? O15W H15D 0.8496 . ? O15W H15E 0.8494 . ? O16W H16A 0.8479 . ? O16W H16B 0.8604 . ? 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 0.5(11) . . . . ? C1 C2 C14 O1 -52.0(9) . . . . ? C1 C6 C7 N1 -6.4(10) . . . . ? C2 C1 C6 C5 1.3(10) . . . . ? C2 C1 C6 C7 175.9(6) . . . . ? C2 C1 O2 Er1 -129.6(5) . . . . ? C2 C1 O2 Er2 60.5(6) . . . . ? C2 C3 C4 C5 0.8(11) . . . . ? C2 C3 C4 C15 -178.0(6) . . . . ? C2 C14 O1 Er2 42.8(7) . . . . ? C3 C2 C14 O1 130.1(7) . . . . ? C3 C4 C5 C6 -1.1(11) . . . . ? C4 C5 C6 C1 0.1(10) . . . . ? C4 C5 C6 C7 -174.7(6) . . . . ? C5 C6 C7 N1 168.1(5) . . . . ? C6 C1 C2 C3 -1.6(10) . . . . ? C6 C1 C2 C14 -179.6(7) . . . . ? C6 C1 O2 Er1 59.4(6) . . . . ? C6 C1 O2 Er2 -110.4(5) . . . . ? C6 C7 N1 Er1 -13.8(8) . . . . ? C6 C7 N1 N2 -177.4(5) . . . . ? C7 N1 N2 C8 160.4(4) . . . . ? C8 C9 C10 C11 174.4(7) . . . . ? C8 C9 C13 C12 -176.0(6) . . . . ? C9 C8 N2 N1 -177.0(5) . . . . ? C9 C8 O3 Er1 -177.9(4) . . . . ? C9 C10 C11 N3 1.8(10) . . . . ? C10 C9 C13 C12 0.9(11) . . . . ? C10 C11 N3 C12 0.1(8) . . . . ? C13 C9 C10 C11 -2.3(10) . . . . ? C13 C12 N3 C11 -1.5(8) . . . . ? C14 C2 C3 C4 178.5(7) . . . . ? C15 C4 C5 C6 177.6(6) . . . . ? C16 C17 C18 C19 1.9(10) . . . . ? C16 C17 C29 O4 -35.4(10) . . . . ? C16 C21 C22 N4 -20.5(11) . . . . ? C17 C16 C21 C20 0.4(10) . . . . ? C17 C16 C21 C22 -171.2(7) . . . . ? C17 C16 O5 Er1 -150.5(4) . . . . ? C17 C16 O5 Er3 46.7(6) . . . . ? C17 C18 C19 C20 -0.8(10) . . . . ? C17 C18 C19 C30 179.9(6) . . . . ? C17 C29 O4 Er3 56.2(6) . . . . ? C17 C29 O4 Er4 -58.0(6) . . . . ? C17 C29 O4 Er5 176.6(4) . . . . ? C18 C17 C29 O4 131.8(6) . . . . ? C18 C19 C20 C21 -0.5(10) . . . . ? C19 C20 C21 C16 0.7(10) . . . . ? C19 C20 C21 C22 172.7(6) . . . . ? C20 C21 C22 N4 168.0(6) . . . . ? C21 C16 C17 C18 -1.7(10) . . . . ? C21 C16 C17 C29 165.2(6) . . . . ? C21 C16 O5 Er1 24.2(8) . . . . ? C21 C16 O5 Er3 -138.6(5) . . . . ? C21 C22 N4 Er1 -12.5(9) . . . . ? C21 C22 N4 N5 173.8(6) . . . . ? C22 N4 N5 C23 -179.8(4) . . . . ? C23 C24 C25 C26 -175.5(7) . . . . ? C23 C24 C28 C27 -178.6(7) . . . . ? C24 C23 N5 N4 -178.3(4) . . . . ? C24 C23 O6 Er1 163.8(4) . . . . ? C24 C25 C26 N6 -8.3(11) . . . . ? C25 C24 C28 C27 4.5(11) . . . . ? C25 C26 N6 C27 10.0(9) . . . . ? C28 C24 C25 C26 1.3(11) . . . . ? C28 C27 N6 C26 -4.2(9) . . . . ? C29 C17 C18 C19 -166.7(6) . . . . ? C30 C19 C20 C21 178.8(6) . . . . ? C31 C32 C33 C34 -4.5(9) . . . . ? C31 C32 C44 O7 -53.7(8) . . . . ? C31 C36 C37 N7 -11.5(10) . . . . ? C32 C31 C36 C35 1.6(9) . . . . ? C32 C31 C36 C37 -175.9(5) . . . . ? C32 C31 O8 Er3 42.7(6) . . . . ? C32 C31 O8 Er4 -151.6(3) . . . . ? C32 C33 C34 C35 2.5(10) . . . . ? C32 C33 C34 C45 -173.9(6) . . . . ? C32 C44 O7 Er1 -49.1(6) . . . . ? C32 C44 O7 Er2 -177.7(3) . . . . ? C32 C44 O7 Er3 74.6(5) . . . . ? C33 C32 C44 O7 120.6(6) . . . . ? C33 C34 C35 C36 1.8(10) . . . . ? C34 C35 C36 C31 -3.8(10) . . . . ? C34 C35 C36 C37 173.8(6) . . . . ? C35 C36 C37 N7 171.0(6) . . . . ? C36 C31 C32 C33 2.3(9) . . . . ? C36 C31 C32 C44 176.8(6) . . . . ? C36 C31 O8 Er3 -144.2(5) . . . . ? C36 C31 O8 Er4 21.5(8) . . . . ? C36 C37 N7 Er4 -19.1(8) . . . . ? C36 C37 N7 N8 173.1(5) . . . . ? C37 N7 N8 C38 -173.8(4) . . . . ? C38 C39 C40 C41 177.9(6) . . . . ? C38 C39 C43 C42 -176.6(7) . . . . ? C39 C38 N8 N7 174.0(4) . . . . ? C39 C38 O9 Er4 169.2(4) . . . . ? C39 C40 C41 N9 -0.1(11) . . . . ? C39 C40 C41 N9A -0.1(11) . . . . ? C40 C39 C43 C42 3.7(11) . . . . ? C40 C41 N9 C42 1.5(9) . . . . ? C40 C41 N9A C42 1.5(9) . . . . ? C43 C39 C40 C41 -2.4(11) . . . . ? C43 C42 N9 C41 -0.3(9) . . . . ? C43 C42 N9A C41 -0.3(9) . . . . ? C44 C32 C33 C34 -179.2(6) . . . . ? C45 C34 C35 C36 178.5(6) . . . . ? C46 C47 C48 C49 1.4(10) . . . . ? C46 C47 C59 O10 -64.8(8) . . . . ? C46 C51 C52 N10 -17.2(11) . . . . ? C47 C46 C51 C50 1.7(9) . . . . ? C47 C46 C51 C52 -168.9(6) . . . . ? C47 C46 O11 Er2 -159.4(4) . . . . ? C47 C46 O11 Er3 46.9(6) . . . . ? C47 C48 C49 C50 -1.0(11) . . . . ? C47 C48 C49 C60 -178.3(6) . . . . ? C47 C59 O10 Er3 73.8(6) . . . . ? C47 C59 O10 Er4 -171.5(4) . . . . ? C47 C59 O10 Er5 -38.5(7) . . . . ? C48 C47 C59 O10 108.3(7) . . . . ? C48 C49 C50 C51 1.1(11) . . . . ? C49 C50 C51 C46 -1.4(10) . . . . ? C49 C50 C51 C52 170.1(7) . . . . ? C50 C51 C52 N10 171.9(6) . . . . ? C51 C46 C47 C48 -1.7(9) . . . . ? C51 C46 C47 C59 171.2(6) . . . . ? C51 C46 O11 Er2 22.8(7) . . . . ? C51 C46 O11 Er3 -131.0(5) . . . . ? C51 C52 N10 Er2 -4.8(9) . . . . ? C51 C52 N10 N11 176.0(6) . . . . ? C52 N10 N11 C53 171.8(4) . . . . ? C53 C54 C55 C56 178.4(7) . . . . ? C53 C54 C58 C57 -178.4(7) . . . . ? C54 C53 N11 N10 -171.3(5) . . . . ? C54 C53 O12 Er2 171.8(5) . . . . ? C54 C55 C56 N12 -1.4(10) . . . . ? C55 C54 C58 C57 -2.6(12) . . . . ? C55 C56 N12 C57 0.0(8) . . . . ? C58 C54 C55 C56 2.7(11) . . . . ? C58 C57 N12 C56 0.2(8) . . . . ? C59 C47 C48 C49 -171.5(6) . . . . ? C60 C49 C50 C51 178.5(6) . . . . ? C61 C62 C63 C64 -0.1(10) . . . . ? C61 C62 C74 O13 -65.8(8) . . . . ? C61 C66 C67 N13 -19.1(10) . . . . ? C62 C61 C66 C65 -2.2(9) . . . . ? C62 C61 C66 C67 -178.2(6) . . . . ? C62 C61 O14 Er3 35.9(7) . . . . ? C62 C61 O14 Er5 -147.4(4) . . . . ? C62 C63 C64 C65 1.0(11) . . . . ? C62 C63 C64 C75 174.1(6) . . . . ? C62 C74 O13 Er1 -173.6(3) . . . . ? C62 C74 O13 Er2 -37.3(7) . . . . ? C62 C74 O13 Er3 79.3(5) . . . . ? C63 C62 C74 O13 117.8(6) . . . . ? C63 C64 C65 C66 -2.5(10) . . . . ? C64 C65 C66 C61 3.1(10) . . . . ? C64 C65 C66 C67 179.8(6) . . . . ? C65 C66 C67 N13 164.7(5) . . . . ? C66 C61 C62 C63 0.7(10) . . . . ? C66 C61 C62 C74 -175.7(6) . . . . ? C66 C61 O14 Er3 -146.4(4) . . . . ? C66 C61 O14 Er5 30.2(8) . . . . ? C66 C67 N13 Er5 1.2(7) . . . . ? C66 C67 N13 N14 177.8(5) . . . . ? C67 N13 N14 C68 -167.7(4) . . . . ? C68 C69 C70 C71 179.5(6) . . . . ? C68 C69 C73 C72 -179.4(6) . . . . ? C69 C68 N14 N13 180.0(5) . . . . ? C69 C68 O15 Er5 167.7(4) . . . . ? C69 C70 C71 N15 -1.9(9) . . . . ? C70 C69 C73 C72 -1.6(9) . . . . ? C70 C71 N15 C72 1.8(7) . . . . ? C73 C69 C70 C71 1.8(9) . . . . ? C73 C72 N15 C71 -1.7(8) . . . . ? C74 C62 C63 C64 176.4(6) . . . . ? C75 C64 C65 C66 -175.5(6) . . . . ? C76 C77 C78 C79 -2.5(10) . . . . ? C76 C77 C89 O16 -56.1(6) . . . . ? C76 C77 C89 O16A -56.1(6) . . . . ? C76 C81 C82 N16 -21.2(9) . . . . ? C77 C76 C81 C80 -4.3(7) . . . . ? C77 C76 C81 C82 177.5(4) . . . . ? C77 C76 O17 Er4 42.0(7) . . . . ? C77 C76 O17 Er5 -133.6(4) . . . . ? C77 C78 C79 C80 1.6(10) . . . . ? C77 C78 C79 C90 -180.0(5) . . . . ? C77 C89 O16 Er4 76.1(4) . . . . ? C77 C89 O16A Er4 76.1(4) . . . . ? C78 C77 C89 O16 122.5(5) . . . . ? C78 C77 C89 O16A 122.5(5) . . . . ? C78 C79 C80 C81 -2.1(9) . . . . ? C79 C80 C81 C76 3.5(7) . . . . ? C79 C80 C81 C82 -178.3(4) . . . . ? C80 C81 C82 N16 160.6(5) . . . . ? C81 C76 C77 C78 3.8(9) . . . . ? C81 C76 C77 C89 -177.7(4) . . . . ? C81 C76 O17 Er4 -145.3(3) . . . . ? C81 C76 O17 Er5 39.1(6) . . . . ? C81 C82 N16 Er5 -6.5(8) . . . . ? C81 C82 N16 N17 175.5(5) . . . . ? C82 N16 N17 C83 176.9(4) . . . . ? C83 C84 C85 C86 179.3(6) . . . . ? C83 C84 C88 C87 -179.3(6) . . . . ? C84 C83 N17 N16 -176.5(4) . . . . ? C84 C83 O18 Er5 173.9(4) . . . . ? C84 C85 C86 N18 -1.2(10) . . . . ? C84 C85 C86 N18A -1.2(10) . . . . ? C85 C84 C88 C87 -0.8(11) . . . . ? C85 C86 N18 C87 1.3(8) . . . . ? C85 C86 N18A C87 1.3(8) . . . . ? C88 C84 C85 C86 0.9(10) . . . . ? C88 C87 N18 C86 -1.2(8) . . . . ? C88 C87 N18A C86 -1.2(8) . . . . ? C89 C77 C78 C79 178.9(5) . . . . ? C90 C79 C80 C81 179.3(4) . . . . ? C93 C94 C95 C96 -3.1(11) . . . . ? C93 C94 C106 O21 -34.5(10) . . . . ? C93 C98 C99 N19 0.0(11) . . . . ? C94 C93 C98 C97 4.4(12) . . . . ? C94 C93 C98 C99 -175.8(7) . . . . ? C94 C95 C96 C97 0.7(11) . . . . ? C94 C95 C96 C107 -176.0(7) . . . . ? C95 C94 C106 O21 143.3(6) . . . . ? C95 C96 C97 C98 4.2(11) . . . . ? C96 C97 C98 C93 -6.8(12) . . . . ? C96 C97 C98 C99 173.4(7) . . . . ? C97 C98 C99 N19 179.8(6) . . . . ? C98 C93 C94 C95 0.7(11) . . . . ? C98 C93 C94 C106 178.5(7) . . . . ? C98 C99 N19 N20 -161.8(6) . . . . ? C99 N19 N20 C100 167.3(5) . . . . ? C100 C101 C102 C103 -178.7(7) . . . . ? C100 C101 C105 C104 -177.8(7) . . . . ? C101 C100 N20 N19 -175.6(6) . . . . ? C101 C102 C103 N21 -1.1(11) . . . . ? C102 C101 C105 C104 2.3(12) . . . . ? C102 C103 N21 C104 -2.3(9) . . . . ? C105 C101 C102 C103 1.1(12) . . . . ? C105 C104 N21 C103 6.0(9) . . . . ? C106 C94 C95 C96 179.0(7) . . . . ? C107 C96 C97 C98 -178.9(7) . . . . ? C108 C109 C110 C111 2.2(12) . . . . ? C108 C109 C121 O24 -75.4(9) . . . . ? C108 C113 C114 N22 6.8(12) . . . . ? C109 C108 C113 C112 2.9(13) . . . . ? C109 C108 C113 C114 175.8(8) . . . . ? C109 C110 C111 C112 0.2(12) . . . . ? C109 C110 C111 C122 179.0(8) . . . . ? C110 C109 C121 O24 110.5(8) . . . . ? C110 C111 C112 C113 -1.3(11) . . . . ? C111 C112 C113 C108 -0.3(12) . . . . ? C111 C112 C113 C114 -173.4(7) . . . . ? C112 C113 C114 N22 179.8(6) . . . . ? C113 C108 C109 C110 -3.8(13) . . . . ? C113 C108 C109 C121 -178.2(8) . . . . ? C113 C114 N22 N23 -177.5(6) . . . . ? C114 N22 N23 C115 163.5(5) . . . . ? C115 C116 C117 C118 174.9(7) . . . . ? C115 C116 C120 C119 -172.7(7) . . . . ? C116 C115 N23 N22 -178.3(6) . . . . ? C116 C117 C118 N24 -0.7(11) . . . . ? C117 C116 C120 C119 1.9(12) . . . . ? C117 C118 N24 C119 -2.0(8) . . . . ? C120 C116 C117 C118 0.8(12) . . . . ? C120 C119 N24 C118 4.6(9) . . . . ? C121 C109 C110 C111 176.5(8) . . . . ? C122 C111 C112 C113 179.8(7) . . . . ? Er1 N1 N2 C8 -5.4(6) . . . . ? Er1 N4 N5 C23 5.6(6) . . . . ? Er2 N10 N11 C53 -7.5(6) . . . . ? Er4 N7 N8 C38 17.1(6) . . . . ? Er5 N13 N14 C68 9.1(6) . . . . ? Er5 N16 N17 C83 -1.4(5) . . . . ? N2 C8 C9 C10 16.4(11) . . . . ? N2 C8 C9 C13 -166.8(6) . . . . ? N2 C8 O3 Er1 3.4(6) . . . . ? N3 C12 C13 C9 1.0(11) . . . . ? N5 C23 C24 C25 6.7(9) . . . . ? N5 C23 C24 C28 -170.1(6) . . . . ? N5 C23 O6 Er1 -29.0(6) . . . . ? N6 C27 C28 C24 -3.0(11) . . . . ? N8 C38 C39 C40 -27.9(9) . . . . ? N8 C38 C39 C43 152.3(6) . . . . ? N8 C38 O9 Er4 -13.6(7) . . . . ? N9 C42 C43 C39 -2.3(11) . . . . ? N11 C53 C54 C55 178.0(6) . . . . ? N11 C53 C54 C58 -6.1(10) . . . . ? N11 C53 O12 Er2 -13.6(8) . . . . ? N12 C57 C58 C54 1.0(11) . . . . ? N14 C68 C69 C70 -8.4(9) . . . . ? N14 C68 C69 C73 169.4(5) . . . . ? N14 C68 O15 Er5 -15.2(7) . . . . ? N15 C72 C73 C69 1.5(9) . . . . ? N17 C83 C84 C85 -13.6(9) . . . . ? N17 C83 C84 C88 164.8(5) . . . . ? N17 C83 O18 Er5 -8.5(7) . . . . ? N18 C87 C88 C84 1.0(10) . . . . ? N20 C100 C101 C102 -170.3(6) . . . . ? N20 C100 C101 C105 9.9(12) . . . . ? N21 C104 C105 C101 -6.0(11) . . . . ? N23 C115 C116 C117 -0.3(13) . . . . ? N23 C115 C116 C120 173.9(6) . . . . ? N24 C119 C120 C116 -4.6(11) . . . . ? O2 C1 C2 C3 -172.1(5) . . . . ? O2 C1 C2 C14 9.9(10) . . . . ? O2 C1 C6 C5 171.6(5) . . . . ? O2 C1 C6 C7 -13.9(9) . . . . ? O3 C8 C9 C10 -162.1(6) . . . . ? O3 C8 C9 C13 14.6(10) . . . . ? O3 C8 N2 N1 1.7(6) . . . . ? O5 C16 C17 C18 172.9(5) . . . . ? O5 C16 C17 C29 -20.2(9) . . . . ? O5 C16 C21 C20 -173.5(5) . . . . ? O5 C16 C21 C22 14.8(10) . . . . ? O6 C23 C24 C25 174.1(6) . . . . ? O6 C23 C24 C28 -2.7(9) . . . . ? O6 C23 N5 N4 14.8(6) . . . . ? O8 C31 C32 C33 175.8(5) . . . . ? O8 C31 C32 C44 -9.7(8) . . . . ? O8 C31 C36 C35 -171.1(5) . . . . ? O8 C31 C36 C37 11.4(9) . . . . ? O9 C38 C39 C40 149.5(6) . . . . ? O9 C38 C39 C43 -30.3(9) . . . . ? O9 C38 N8 N7 -3.3(6) . . . . ? O11 C46 C47 C48 -179.7(5) . . . . ? O11 C46 C47 C59 -6.7(8) . . . . ? O11 C46 C51 C50 179.6(5) . . . . ? O11 C46 C51 C52 9.0(10) . . . . ? O12 C53 C54 C55 -6.8(11) . . . . ? O12 C53 C54 C58 169.1(6) . . . . ? O12 C53 N11 N10 13.9(7) . . . . ? O14 C61 C62 C63 178.5(5) . . . . ? O14 C61 C62 C74 2.1(9) . . . . ? O14 C61 C66 C65 -179.9(5) . . . . ? O14 C61 C66 C67 4.2(10) . . . . ? O15 C68 C69 C70 168.9(6) . . . . ? O15 C68 C69 C73 -13.3(8) . . . . ? O15 C68 N14 N13 2.9(6) . . . . ? O17 C76 C77 C78 176.6(5) . . . . ? O17 C76 C77 C89 -4.9(9) . . . . ? O17 C76 C81 C80 -176.7(4) . . . . ? O17 C76 C81 C82 5.1(6) . . . . ? O18 C83 C84 C85 164.0(6) . . . . ? O18 C83 C84 C88 -17.6(9) . . . . ? O18 C83 N17 N16 5.9(6) . . . . ? O22 C93 C94 C95 -171.6(6) . . . . ? O22 C93 C94 C106 6.3(10) . . . . ? O22 C93 C98 C97 176.2(6) . . . . ? O22 C93 C98 C99 -4.0(12) . . . . ? O23 C100 C101 C102 20.1(10) . . . . ? O23 C100 C101 C105 -159.7(7) . . . . ? O23 C100 N20 N19 -5.9(7) . . . . ? O25 C108 C109 C110 -174.7(7) . . . . ? O25 C108 C109 C121 11.0(12) . . . . ? O25 C108 C113 C112 172.8(7) . . . . ? O25 C108 C113 C114 -14.3(13) . . . . ? O26 C115 C116 C117 -177.0(7) . . . . ? O26 C115 C116 C120 -2.8(12) . . . . ? O26 C115 N23 N22 -1.4(7) . . . . ? N9A C42 C43 C39 -2.3(11) . . . . ? N18A C87 C88 C84 1.0(10) . . . . ?