# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_NH4Gd _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common NH4[Gd(cdm)4(H2O)4].18c6.3H2O _chemical_melting_point ? _chemical_formula_moiety ; C16 H16 Gd N12 O8, C12 H24 O6, 3(H2 O), H4 N ; _chemical_formula_sum 'C28 H50 Gd N13 O17' _chemical_formula_weight 998.06 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.2318(4) _cell_length_b 24.2575(8) _cell_length_c 14.1063(5) _cell_angle_alpha 90.00 _cell_angle_beta 112.851(4) _cell_angle_gamma 90.00 _cell_volume 4172.4(2) _cell_formula_units_Z 4 _cell_measurement_temperature 123.01(10) _cell_measurement_reflns_used 9402 _cell_measurement_theta_min 1.9750 _cell_measurement_theta_max 30.9084 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.589 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2036 _exptl_absorpt_coefficient_mu 1.674 _exptl_absorpt_correction_T_min 0.56238 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123.01(10) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini ultra' _diffrn_detector_area_resol_mean 10.3389 _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26223 _diffrn_reflns_av_R_equivalents 0.0273 _diffrn_reflns_av_sigmaI/netI 0.0428 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.98 _diffrn_reflns_theta_max 30.98 _reflns_number_total 11499 _reflns_number_gt 9709 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+1.6967P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11499 _refine_ls_number_parameters 620 _refine_ls_number_restraints 43 _refine_ls_R_factor_all 0.0386 _refine_ls_R_factor_gt 0.0277 _refine_ls_wR_factor_ref 0.0602 _refine_ls_wR_factor_gt 0.0563 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_restrained_S_all 1.086 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Gd1 Gd 0.746670(7) 0.134513(4) 0.079610(8) 0.00914(3) Uani 1 1 d . . . O1 O 0.77214(11) 0.04430(6) 0.02631(12) 0.0142(3) Uani 1 1 d . . . O2 O 0.93488(11) 0.14922(6) 0.13847(12) 0.0134(3) Uani 1 1 d . . . O3 O 0.72056(11) 0.22899(6) 0.03748(12) 0.0144(3) Uani 1 1 d . . . O4 O 0.57434(11) 0.12693(6) -0.06591(12) 0.0140(3) Uani 1 1 d . . . O5 O 0.79203(12) 0.14575(7) -0.07323(12) 0.0151(3) Uani 1 1 d D . . H1 H 0.8571(7) 0.1378(10) -0.063(2) 0.023 Uiso 1 1 d D . . H2 H 0.785(2) 0.1765(5) -0.1024(18) 0.023 Uiso 1 1 d D . . O6 O 0.77677(15) 0.18923(7) 0.23341(14) 0.0227(4) Uani 1 1 d D . . H3 H 0.765(2) 0.1745(11) 0.2820(14) 0.034 Uiso 1 1 d D . . H4 H 0.776(2) 0.22366(15) 0.239(2) 0.034 Uiso 1 1 d D . . O7 O 0.60226(12) 0.10725(8) 0.13773(13) 0.0248(4) Uani 1 1 d D . . H5 H 0.626(2) 0.1102(13) 0.2020(3) 0.037 Uiso 1 1 d D . . H6 H 0.5338(3) 0.1034(12) 0.111(2) 0.037 Uiso 1 1 d D . . O8 O 0.82470(11) 0.07999(6) 0.23118(12) 0.0142(3) Uani 1 1 d D . . H7 H 0.8035(18) 0.0488(5) 0.242(2) 0.021 Uiso 1 1 d D . . H8 H 0.8837(11) 0.0869(11) 0.2810(13) 0.021 Uiso 1 1 d D . . O9 O 0.69037(13) 0.12932(7) 0.34574(13) 0.0208(4) Uani 1 1 d D . . H9 H 0.713(2) 0.1002(6) 0.3794(19) 0.031 Uiso 1 1 d D . . H10 H 0.6440(17) 0.1439(11) 0.365(2) 0.031 Uiso 1 1 d D . . O10 O 0.76939(12) 0.04007(7) 0.48047(13) 0.0212(4) Uani 1 1 d . . . O11 O 0.93685(13) 0.07367(7) 0.68029(13) 0.0239(4) Uani 1 1 d . . . O12 O 0.93838(13) 0.18678(8) 0.62768(14) 0.0268(4) Uani 1 1 d . . . O13 O 0.73760(15) 0.23981(8) 0.54115(15) 0.0334(5) Uani 1 1 d . . . O14 O 0.54435(14) 0.17905(9) 0.41340(15) 0.0354(5) Uani 1 1 d . . . O15 O 0.55766(13) 0.06578(9) 0.45098(14) 0.0320(5) Uani 1 1 d . . . O16A O 0.738(2) 0.0347(5) 0.7677(9) 0.049(3) Uani 0.54(5) 1 d PD A 1 H15 H 0.767(2) 0.00340(18) 0.781(3) 0.074 Uiso 1 1 d D . . H16 H 0.752(2) 0.0461(16) 0.8278(15) 0.074 Uiso 1 1 d D . . O17 O 0.57920(12) 0.14750(7) 0.72251(13) 0.0200(4) Uani 1 1 d D . . H17 H 0.601(2) 0.1407(11) 0.7857(5) 0.030 Uiso 1 1 d D . . H18 H 0.5151(8) 0.1357(11) 0.691(2) 0.030 Uiso 1 1 d D . . N1 N 0.95260(14) 0.02444(8) 0.10466(16) 0.0169(4) Uani 1 1 d D . . H1A H 0.964(2) 0.0593(3) 0.123(2) 0.025 Uiso 1 1 d D . . H1B H 1.0043(14) -0.0009(7) 0.1239(19) 0.025 Uiso 1 1 d D . . N2 N 0.99078(15) -0.11217(8) 0.05214(16) 0.0193(4) Uani 1 1 d . . . N3 N 0.63007(15) -0.08142(8) -0.07028(17) 0.0219(5) Uani 1 1 d . . . N4 N 0.96550(14) 0.24052(8) 0.16590(15) 0.0166(4) Uani 1 1 d D . . H4A H 0.8949(5) 0.2471(11) 0.1341(18) 0.025 Uiso 1 1 d D . . H4B H 1.0070(16) 0.2698(6) 0.1899(19) 0.025 Uiso 1 1 d D . . N5 N 1.25009(14) 0.25803(8) 0.30090(16) 0.0219(5) Uani 1 1 d . . . N6 N 1.18842(15) 0.07968(9) 0.23601(18) 0.0261(5) Uani 1 1 d . . . N7 N 0.54589(15) 0.24522(8) -0.06958(17) 0.0224(5) Uani 1 1 d D . . H7A H 0.536(2) 0.20933(18) -0.076(2) 0.034 Uiso 1 1 d D . . H7B H 0.4956(16) 0.2677(9) -0.1105(18) 0.034 Uiso 1 1 d D . . N8 N 0.50945(15) 0.38743(9) -0.10179(16) 0.0229(5) Uani 1 1 d . . . N9 N 0.85459(15) 0.36237(8) 0.09727(16) 0.0196(4) Uani 1 1 d . . . N10 N 0.53679(14) 0.03600(8) -0.08538(16) 0.0196(4) Uani 1 1 d D . . H10A H 0.6057(7) 0.0283(11) -0.0472(18) 0.029 Uiso 1 1 d D . . H10B H 0.4924(17) 0.0076(7) -0.107(2) 0.029 Uiso 1 1 d D . . N11 N 0.26494(15) 0.01990(8) -0.25354(17) 0.0248(5) Uani 1 1 d . . . N12 N 0.31708(14) 0.19800(8) -0.20201(16) 0.0192(4) Uani 1 1 d . . . N13 N 0.72791(15) 0.12899(8) 0.62235(15) 0.0203(4) Uani 1 1 d D . . H11 H 0.6830(10) 0.1117(5) 0.5672(7) 0.030 Uiso 1 1 d D . . H12 H 0.7450(12) 0.1614(3) 0.6046(12) 0.030 Uiso 1 1 d D . . H13 H 0.6957(11) 0.1336(7) 0.6659(9) 0.030 Uiso 1 1 d D . . H14 H 0.7879(7) 0.1093(5) 0.6516(11) 0.030 Uiso 1 1 d D . . C1 C 0.84943(16) 0.00881(9) 0.05053(16) 0.0118(4) Uani 1 1 d . . . C2 C 0.82798(16) -0.04734(9) 0.01939(17) 0.0131(4) Uani 1 1 d . . . C3 C 0.91589(16) -0.08419(9) 0.03625(17) 0.0135(4) Uani 1 1 d . . . C4 C 0.71918(17) -0.06619(9) -0.03084(17) 0.0146(4) Uani 1 1 d . . . C5 C 1.00205(16) 0.18885(9) 0.17321(16) 0.0117(4) Uani 1 1 d . . . C6 C 1.11717(16) 0.17873(9) 0.22099(17) 0.0135(4) Uani 1 1 d . . . C7 C 1.19126(16) 0.22217(10) 0.26492(17) 0.0150(4) Uani 1 1 d . . . C8 C 1.15616(16) 0.12404(10) 0.22927(18) 0.0169(5) Uani 1 1 d . . . C9 C 0.64566(16) 0.26359(9) -0.01109(17) 0.0131(4) Uani 1 1 d . . . C10 C 0.66525(15) 0.32121(9) -0.00378(17) 0.0126(4) Uani 1 1 d . . . C11 C 0.58058(17) 0.35852(9) -0.05722(17) 0.0150(4) Uani 1 1 d . . . C12 C 0.77014(16) 0.34299(9) 0.05281(16) 0.0125(4) Uani 1 1 d . . . C13 C 0.50416(16) 0.08834(9) -0.10400(16) 0.0119(4) Uani 1 1 d . . . C14 C 0.39297(16) 0.09988(9) -0.16738(17) 0.0124(4) Uani 1 1 d . . . C15 C 0.32107(16) 0.05642(9) -0.21495(18) 0.0155(5) Uani 1 1 d . . . C16 C 0.35246(16) 0.15431(10) -0.18552(17) 0.0142(4) Uani 1 1 d . . . C17 C 0.88143(19) 0.02286(10) 0.51947(19) 0.0227(5) Uani 1 1 d . . . H17A H 0.9240 0.0487 0.4951 0.027 Uiso 1 1 calc R . . H17B H 0.8861 -0.0141 0.4917 0.027 Uiso 1 1 calc R . . C18 C 0.9321(2) 0.02059(11) 0.6357(2) 0.0266(6) Uani 1 1 d . . . H18A H 0.8884 -0.0044 0.6604 0.032 Uiso 1 1 calc R . . H18B H 1.0072 0.0053 0.6583 0.032 Uiso 1 1 calc R . . C19 C 1.03288(18) 0.10334(12) 0.6893(2) 0.0291(6) Uani 1 1 d . . . H19A H 1.0437 0.1013 0.6238 0.035 Uiso 1 1 calc R . . H19B H 1.0978 0.0868 0.7442 0.035 Uiso 1 1 calc R . . C20 C 1.02122(19) 0.16194(12) 0.7147(2) 0.0291(6) Uani 1 1 d . . . H20A H 1.0006 0.1640 0.7749 0.035 Uiso 1 1 calc R . . H20B H 1.0917 0.1816 0.7317 0.035 Uiso 1 1 calc R . . C21 C 0.9273(2) 0.24367(12) 0.6438(2) 0.0392(7) Uani 1 1 d . . . H21A H 0.9967 0.2632 0.6550 0.047 Uiso 1 1 calc R . . H21B H 0.9097 0.2491 0.7052 0.047 Uiso 1 1 calc R . . C22 C 0.8373(3) 0.26585(13) 0.5508(3) 0.0451(8) Uani 1 1 d . . . H22A H 0.8311 0.3062 0.5574 0.054 Uiso 1 1 calc R . . H22B H 0.8531 0.2585 0.4889 0.054 Uiso 1 1 calc R . . C23 C 0.6477(3) 0.26221(13) 0.4566(2) 0.0448(9) Uani 1 1 d . . . H23B H 0.6592 0.2566 0.3920 0.054 Uiso 1 1 calc R . . H23A H 0.6419 0.3023 0.4666 0.054 Uiso 1 1 calc R . . C24 C 0.5452(3) 0.23404(15) 0.4501(2) 0.0502(10) Uani 1 1 d . . . H24A H 0.5415 0.2332 0.5188 0.060 Uiso 1 1 calc R . . H24B H 0.4806 0.2545 0.4026 0.060 Uiso 1 1 calc R . . C25 C 0.4538(2) 0.14760(18) 0.4136(3) 0.0625(13) Uani 1 1 d . . . H25A H 0.3844 0.1649 0.3674 0.075 Uiso 1 1 calc R . . H25B H 0.4543 0.1465 0.4839 0.075 Uiso 1 1 calc R . . C26 C 0.4615(2) 0.09055(17) 0.3780(3) 0.0560(12) Uani 1 1 d . . . H26A H 0.3959 0.0690 0.3726 0.067 Uiso 1 1 calc R . . H26B H 0.4656 0.0915 0.3094 0.067 Uiso 1 1 calc R . . C27 C 0.5828(2) 0.01435(14) 0.4168(2) 0.0407(8) Uani 1 1 d . . . H27A H 0.5783 0.0177 0.3453 0.049 Uiso 1 1 calc R . . H27B H 0.5299 -0.0141 0.4184 0.049 Uiso 1 1 calc R . . C28 C 0.6962(2) -0.00145(11) 0.4869(2) 0.0322(6) Uani 1 1 d . . . H28A H 0.7008 -0.0045 0.5585 0.039 Uiso 1 1 calc R . . H15B H 0.7158 -0.0376 0.4662 0.039 Uiso 1 1 calc R . . O16B O 0.787(2) 0.0364(5) 0.7921(18) 0.042(4) Uani 0.46(5) 1 d PD A 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 Gd1 0.00796(5) 0.00704(5) 0.01137(5) -0.00012(4) 0.00260(3) -0.00001(4) O1 0.0121(7) 0.0101(8) 0.0176(8) -0.0015(6) 0.0026(6) 0.0023(6) O2 0.0099(6) 0.0117(8) 0.0173(8) -0.0015(6) 0.0037(6) -0.0021(6) O3 0.0142(7) 0.0079(7) 0.0187(8) 0.0025(6) 0.0037(6) 0.0028(6) O4 0.0120(7) 0.0113(8) 0.0162(8) 0.0000(6) 0.0027(6) -0.0015(6) O5 0.0132(7) 0.0154(8) 0.0180(8) 0.0034(7) 0.0075(6) 0.0035(6) O6 0.0467(10) 0.0075(8) 0.0221(10) -0.0017(7) 0.0223(8) -0.0046(8) O7 0.0109(7) 0.0450(12) 0.0180(9) -0.0003(9) 0.0049(6) -0.0051(8) O8 0.0123(7) 0.0100(8) 0.0155(8) 0.0019(7) 0.0000(6) -0.0043(6) O9 0.0247(8) 0.0205(9) 0.0206(9) 0.0051(7) 0.0124(7) 0.0041(7) O10 0.0238(8) 0.0149(9) 0.0265(10) 0.0013(7) 0.0115(7) -0.0022(7) O11 0.0220(8) 0.0227(10) 0.0273(10) -0.0003(8) 0.0099(7) 0.0042(7) O12 0.0302(9) 0.0227(10) 0.0237(10) -0.0010(8) 0.0065(7) -0.0032(8) O13 0.0483(11) 0.0249(11) 0.0250(10) 0.0081(8) 0.0120(8) 0.0154(9) O14 0.0251(9) 0.0558(14) 0.0316(11) 0.0104(10) 0.0179(8) 0.0157(9) O15 0.0164(8) 0.0496(13) 0.0269(10) 0.0084(9) 0.0051(7) -0.0032(8) O16A 0.085(9) 0.022(3) 0.052(4) 0.009(3) 0.039(4) 0.014(4) O17 0.0152(7) 0.0257(10) 0.0173(9) 0.0012(8) 0.0044(6) -0.0029(7) N1 0.0116(8) 0.0094(9) 0.0261(11) -0.0027(8) 0.0033(7) 0.0011(7) N2 0.0174(9) 0.0156(10) 0.0270(11) 0.0005(9) 0.0109(8) 0.0045(8) N3 0.0157(9) 0.0150(10) 0.0330(12) -0.0042(9) 0.0072(8) -0.0005(8) N4 0.0107(8) 0.0120(10) 0.0242(11) -0.0013(8) 0.0035(7) -0.0019(7) N5 0.0131(9) 0.0185(11) 0.0305(12) -0.0066(9) 0.0045(8) -0.0002(8) N6 0.0167(9) 0.0177(11) 0.0390(13) -0.0032(10) 0.0054(9) 0.0024(8) N7 0.0138(9) 0.0105(10) 0.0335(12) -0.0007(9) -0.0012(8) 0.0003(8) N8 0.0203(9) 0.0141(10) 0.0260(12) -0.0021(9) 0.0001(8) 0.0042(8) N9 0.0174(9) 0.0163(10) 0.0224(11) 0.0024(9) 0.0049(8) 0.0008(8) N10 0.0120(8) 0.0094(9) 0.0297(12) -0.0014(9) -0.0004(8) 0.0013(7) N11 0.0192(9) 0.0133(10) 0.0349(13) 0.0009(9) 0.0028(9) -0.0032(8) N12 0.0158(9) 0.0140(10) 0.0246(11) -0.0013(8) 0.0042(8) 0.0010(8) N13 0.0194(9) 0.0227(11) 0.0203(10) 0.0012(9) 0.0094(8) 0.0048(8) C1 0.0126(9) 0.0116(10) 0.0123(10) 0.0009(8) 0.0060(8) 0.0000(8) C2 0.0107(9) 0.0095(10) 0.0178(11) -0.0014(9) 0.0042(8) 0.0011(8) C3 0.0152(10) 0.0101(10) 0.0163(11) -0.0010(9) 0.0074(8) -0.0021(8) C4 0.0185(10) 0.0081(10) 0.0187(12) -0.0001(9) 0.0089(9) 0.0035(8) C5 0.0121(9) 0.0120(10) 0.0117(10) -0.0003(8) 0.0053(7) -0.0034(8) C6 0.0106(9) 0.0122(11) 0.0160(11) -0.0016(9) 0.0032(8) -0.0012(8) C7 0.0110(9) 0.0155(11) 0.0188(12) -0.0020(9) 0.0062(8) 0.0033(9) C8 0.0099(9) 0.0179(12) 0.0212(12) -0.0016(10) 0.0041(8) -0.0033(9) C9 0.0130(9) 0.0114(11) 0.0148(11) -0.0004(9) 0.0053(8) 0.0012(8) C10 0.0108(9) 0.0089(10) 0.0158(11) 0.0005(8) 0.0026(8) 0.0018(8) C11 0.0146(10) 0.0124(11) 0.0158(11) -0.0036(9) 0.0033(8) -0.0009(8) C12 0.0161(10) 0.0093(10) 0.0122(10) 0.0029(8) 0.0058(8) 0.0043(8) C13 0.0132(9) 0.0110(11) 0.0120(10) 0.0010(8) 0.0056(8) -0.0002(8) C14 0.0110(9) 0.0090(10) 0.0153(11) 0.0012(9) 0.0030(8) -0.0011(8) C15 0.0129(9) 0.0105(11) 0.0215(12) 0.0052(9) 0.0049(8) 0.0035(8) C16 0.0103(9) 0.0152(11) 0.0162(11) -0.0021(9) 0.0041(8) -0.0037(8) C17 0.0260(12) 0.0173(12) 0.0267(14) 0.0038(11) 0.0122(10) 0.0064(10) C18 0.0328(13) 0.0191(13) 0.0278(14) 0.0064(11) 0.0115(11) 0.0103(11) C19 0.0162(11) 0.0380(17) 0.0319(15) 0.0009(13) 0.0080(10) 0.0039(11) C20 0.0205(11) 0.0373(17) 0.0242(14) -0.0051(12) 0.0028(10) -0.0074(11) C21 0.0487(17) 0.0206(15) 0.0429(19) -0.0017(13) 0.0118(14) -0.0097(13) C22 0.066(2) 0.0223(16) 0.045(2) 0.0075(14) 0.0185(16) -0.0027(15) C23 0.066(2) 0.0293(17) 0.0314(17) 0.0086(14) 0.0103(15) 0.0312(16) C24 0.0549(19) 0.066(2) 0.0296(17) 0.0102(16) 0.0168(14) 0.0459(19) C25 0.0232(14) 0.098(3) 0.075(3) 0.053(2) 0.0281(16) 0.0261(18) C26 0.0151(12) 0.088(3) 0.052(2) 0.038(2) -0.0023(12) -0.0109(16) C27 0.0384(15) 0.052(2) 0.0338(17) -0.0103(15) 0.0163(13) -0.0270(15) C28 0.0422(15) 0.0181(13) 0.0418(18) -0.0025(12) 0.0223(13) -0.0118(12) O16B 0.081(9) 0.020(3) 0.044(7) -0.004(3) 0.046(7) -0.003(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Gd1 O2 2.3265(13) . ? Gd1 O3 2.3592(15) . ? Gd1 O1 2.3800(15) . ? Gd1 O8 2.3817(15) . ? Gd1 O4 2.4107(14) . ? Gd1 O6 2.4405(17) . ? Gd1 O7 2.4449(16) . ? Gd1 O5 2.4673(16) . ? O1 C1 1.278(2) . ? O2 C5 1.271(2) . ? O3 C9 1.276(2) . ? O4 C13 1.281(2) . ? O5 H1 0.8399(10) . ? O5 H2 0.8400(10) . ? O6 H3 0.8400(10) . ? O6 H4 0.8399(10) . ? O7 H5 0.8400(10) . ? O7 H6 0.8398(10) . ? O8 H7 0.8399(10) . ? O8 H8 0.8399(10) . ? O9 H9 0.8398(10) . ? O9 H10 0.8399(10) . ? O10 C28 1.425(3) . ? O10 C17 1.429(3) . ? O11 C19 1.422(3) . ? O11 C18 1.424(3) . ? O12 C21 1.415(3) . ? O12 C20 1.423(3) . ? O13 C22 1.420(4) . ? O13 C23 1.425(3) . ? O14 C25 1.421(4) . ? O14 C24 1.429(4) . ? O15 C27 1.423(4) . ? O15 C26 1.422(3) . ? O16A H15 0.8400(10) . ? O16A H16 0.8400(10) . ? O17 H17 0.8399(10) . ? O17 H18 0.8399(10) . ? N1 C1 1.334(3) . ? N1 H1A 0.8799(10) . ? N1 H1B 0.8799(10) . ? N2 C3 1.149(3) . ? N3 C4 1.152(3) . ? N4 C5 1.333(3) . ? N4 H4A 0.8800(10) . ? N4 H4B 0.8800(10) . ? N5 C7 1.146(3) . ? N6 C8 1.148(3) . ? N7 C9 1.333(3) . ? N7 H7A 0.8800(10) . ? N7 H7B 0.8799(10) . ? N8 C11 1.146(3) . ? N9 C12 1.148(3) . ? N10 C13 1.334(3) . ? N10 H10A 0.8800(10) . ? N10 H10B 0.8800(10) . ? N11 C15 1.148(3) . ? N12 C16 1.145(3) . ? N13 H11 0.8799(10) . ? N13 H12 0.8802(10) . ? N13 H13 0.8801(10) . ? N13 H14 0.8799(10) . ? C1 C2 1.425(3) . ? C2 C4 1.411(3) . ? C2 C3 1.412(3) . ? C5 C6 1.427(3) . ? C6 C7 1.408(3) . ? C6 C8 1.412(3) . ? C9 C10 1.418(3) . ? C10 C12 1.408(3) . ? C10 C11 1.409(3) . ? C13 C14 1.422(3) . ? C14 C15 1.404(3) . ? C14 C16 1.411(3) . ? C17 C18 1.512(4) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.488(4) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.488(4) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.489(5) . ? C23 H23B 0.9900 . ? C23 H23A 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.489(5) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.491(4) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H15B 0.9900 . ? O16B H15 0.8400(10) . ? O16B H16 0.8400(10) . ? 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 O2 Gd1 O3 88.43(5) . . ? O2 Gd1 O1 89.46(5) . . ? O3 Gd1 O1 146.98(6) . . ? O2 Gd1 O8 74.57(5) . . ? O3 Gd1 O8 137.36(5) . . ? O1 Gd1 O8 73.01(5) . . ? O2 Gd1 O4 147.46(5) . . ? O3 Gd1 O4 82.07(5) . . ? O1 Gd1 O4 82.19(5) . . ? O8 Gd1 O4 131.22(5) . . ? O2 Gd1 O6 79.44(6) . . ? O3 Gd1 O6 69.69(6) . . ? O1 Gd1 O6 141.87(6) . . ? O8 Gd1 O6 68.89(6) . . ? O4 Gd1 O6 124.91(6) . . ? O2 Gd1 O7 142.14(5) . . ? O3 Gd1 O7 106.87(6) . . ? O1 Gd1 O7 94.71(6) . . ? O8 Gd1 O7 70.83(5) . . ? O4 Gd1 O7 70.18(5) . . ? O6 Gd1 O7 74.22(6) . . ? O2 Gd1 O5 72.84(5) . . ? O3 Gd1 O5 74.58(5) . . ? O1 Gd1 O5 73.34(5) . . ? O8 Gd1 O5 132.69(5) . . ? O4 Gd1 O5 74.63(5) . . ? O6 Gd1 O5 134.88(5) . . ? O7 Gd1 O5 144.08(5) . . ? C1 O1 Gd1 137.05(13) . . ? C5 O2 Gd1 138.14(14) . . ? C9 O3 Gd1 141.39(13) . . ? C13 O4 Gd1 134.83(13) . . ? Gd1 O5 H1 114.4(19) . . ? Gd1 O5 H2 120.7(19) . . ? H1 O5 H2 101(2) . . ? Gd1 O6 H3 118(2) . . ? Gd1 O6 H4 129(2) . . ? H3 O6 H4 109(3) . . ? Gd1 O7 H5 109(2) . . ? Gd1 O7 H6 136(2) . . ? H5 O7 H6 113(3) . . ? Gd1 O8 H7 127.0(17) . . ? Gd1 O8 H8 125.4(18) . . ? H7 O8 H8 107(2) . . ? H9 O9 H10 108(3) . . ? C28 O10 C17 113.48(19) . . ? C19 O11 C18 112.4(2) . . ? C21 O12 C20 111.6(2) . . ? C22 O13 C23 110.7(2) . . ? C25 O14 C24 112.9(3) . . ? C27 O15 C26 112.7(3) . . ? H15 O16A H16 100(3) . . ? H17 O17 H18 110(3) . . ? C1 N1 H1A 117.7(16) . . ? C1 N1 H1B 118.6(17) . . ? H1A N1 H1B 124(2) . . ? C5 N4 H4A 119.4(18) . . ? C5 N4 H4B 125.1(16) . . ? H4A N4 H4B 115(2) . . ? C9 N7 H7A 117.9(18) . . ? C9 N7 H7B 120.9(18) . . ? H7A N7 H7B 120(2) . . ? C13 N10 H10A 120.1(18) . . ? C13 N10 H10B 123.8(17) . . ? H10A N10 H10B 116(2) . . ? H11 N13 H12 109.46(12) . . ? H11 N13 H13 109.47(12) . . ? H12 N13 H13 109.45(12) . . ? H11 N13 H14 109.50(12) . . ? H12 N13 H14 109.47(12) . . ? H13 N13 H14 109.48(12) . . ? O1 C1 N1 119.8(2) . . ? O1 C1 C2 121.23(18) . . ? N1 C1 C2 119.00(19) . . ? C4 C2 C3 119.50(19) . . ? C4 C2 C1 120.44(18) . . ? C3 C2 C1 120.04(18) . . ? N2 C3 C2 176.8(2) . . ? N3 C4 C2 178.8(3) . . ? O2 C5 N4 120.19(18) . . ? O2 C5 C6 120.7(2) . . ? N4 C5 C6 119.14(19) . . ? C7 C6 C8 119.81(18) . . ? C7 C6 C5 120.8(2) . . ? C8 C6 C5 119.31(19) . . ? N5 C7 C6 178.8(2) . . ? N6 C8 C6 179.6(3) . . ? O3 C9 N7 119.2(2) . . ? O3 C9 C10 121.82(18) . . ? N7 C9 C10 118.94(19) . . ? C12 C10 C11 117.8(2) . . ? C12 C10 C9 121.55(19) . . ? C11 C10 C9 120.60(18) . . ? N8 C11 C10 177.8(2) . . ? N9 C12 C10 177.7(2) . . ? O4 C13 N10 119.13(18) . . ? O4 C13 C14 121.65(19) . . ? N10 C13 C14 119.21(19) . . ? C15 C14 C16 118.49(18) . . ? C15 C14 C13 119.78(19) . . ? C16 C14 C13 121.73(19) . . ? N11 C15 C14 177.9(2) . . ? N12 C16 C14 178.3(2) . . ? O10 C17 C18 112.7(2) . . ? O10 C17 H17A 109.1 . . ? C18 C17 H17A 109.1 . . ? O10 C17 H17B 109.1 . . ? C18 C17 H17B 109.1 . . ? H17A C17 H17B 107.8 . . ? O11 C18 C17 111.8(2) . . ? O11 C18 H18A 109.3 . . ? C17 C18 H18A 109.3 . . ? O11 C18 H18B 109.3 . . ? C17 C18 H18B 109.3 . . ? H18A C18 H18B 107.9 . . ? O11 C19 C20 109.4(2) . . ? O11 C19 H19A 109.8 . . ? C20 C19 H19A 109.8 . . ? O11 C19 H19B 109.8 . . ? C20 C19 H19B 109.8 . . ? H19A C19 H19B 108.2 . . ? O12 C20 C19 108.3(2) . . ? O12 C20 H20A 110.0 . . ? C19 C20 H20A 110.0 . . ? O12 C20 H20B 110.0 . . ? C19 C20 H20B 110.0 . . ? H20A C20 H20B 108.4 . . ? O12 C21 C22 108.0(2) . . ? O12 C21 H21A 110.1 . . ? C22 C21 H21A 110.1 . . ? O12 C21 H21B 110.1 . . ? C22 C21 H21B 110.1 . . ? H21A C21 H21B 108.4 . . ? O13 C22 C21 108.6(2) . . ? O13 C22 H22A 110.0 . . ? C21 C22 H22A 110.0 . . ? O13 C22 H22B 110.0 . . ? C21 C22 H22B 110.0 . . ? H22A C22 H22B 108.3 . . ? O13 C23 C24 108.7(3) . . ? O13 C23 H23B 109.9 . . ? C24 C23 H23B 109.9 . . ? O13 C23 H23A 109.9 . . ? C24 C23 H23A 109.9 . . ? H23B C23 H23A 108.3 . . ? O14 C24 C23 109.3(2) . . ? O14 C24 H24A 109.8 . . ? C23 C24 H24A 109.8 . . ? O14 C24 H24B 109.8 . . ? C23 C24 H24B 109.8 . . ? H24A C24 H24B 108.3 . . ? O14 C25 C26 109.3(3) . . ? O14 C25 H25A 109.8 . . ? C26 C25 H25A 109.8 . . ? O14 C25 H25B 109.8 . . ? C26 C25 H25B 109.8 . . ? H25A C25 H25B 108.3 . . ? O15 C26 C25 107.9(3) . . ? O15 C26 H26A 110.1 . . ? C25 C26 H26A 110.1 . . ? O15 C26 H26B 110.1 . . ? C25 C26 H26B 110.1 . . ? H26A C26 H26B 108.4 . . ? O15 C27 C28 108.0(2) . . ? O15 C27 H27A 110.1 . . ? C28 C27 H27A 110.1 . . ? O15 C27 H27B 110.1 . . ? C28 C27 H27B 110.1 . . ? H27A C27 H27B 108.4 . . ? O10 C28 C27 108.1(2) . . ? O10 C28 H28A 110.1 . . ? C27 C28 H28A 110.1 . . ? O10 C28 H15B 110.1 . . ? C27 C28 H15B 110.1 . . ? H28A C28 H15B 108.4 . . ? H15 O16B H16 100(3) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O5 H1 N2 0.8399(10) 2.053(4) 2.889(2) 174(3) 3_755 O5 H2 N5 0.8400(10) 2.026(6) 2.853(3) 168(3) 4_565 O6 H3 O9 0.8400(10) 1.916(11) 2.709(2) 157(3) . O6 H4 N12 0.8399(10) 2.060(10) 2.867(3) 161(3) 4_666 O7 H5 O9 0.8400(10) 1.926(6) 2.757(2) 170(3) . O7 H6 N3 0.8398(10) 2.086(7) 2.911(2) 167(3) 3_655 O8 H7 N11 0.8399(10) 1.935(4) 2.769(3) 172(2) 3_655 O8 H8 N8 0.8399(10) 1.937(5) 2.771(2) 172(3) 4_666 O9 H9 O10 0.8398(10) 1.971(6) 2.801(2) 170(3) . O9 H10 O14 0.8399(10) 1.905(3) 2.744(2) 177(3) . O17 H17 O4 0.8399(10) 2.276(12) 3.051(2) 154(2) 1_556 O17 H17 O5 0.8399(10) 2.55(2) 3.152(2) 130(2) 1_556 O17 H18 N9 0.8399(10) 2.020(11) 2.817(2) 158(3) 4_566 N1 H1A O2 0.8799(10) 2.242(8) 3.087(2) 161(2) . N4 H4A O3 0.8800(10) 2.220(11) 3.050(2) 157(2) . N4 H4B O17 0.8800(10) 2.194(6) 3.057(3) 167(2) 4_665 N7 H7A O4 0.8800(10) 2.053(10) 2.892(3) 159(2) . N10 H10A O1 0.8800(10) 2.075(11) 2.900(2) 156(2) . N13 H11 O10 0.8799(10) 2.629(13) 3.132(3) 117.3(11) . N13 H11 O15 0.8799(10) 2.138(4) 3.007(3) 169.3(14) . N13 H12 O12 0.8802(10) 2.528(13) 3.093(3) 122.7(12) . N13 H12 O13 0.8802(10) 2.089(5) 2.944(3) 163.8(14) . N13 H13 O17 0.8801(10) 2.021(6) 2.869(3) 161.3(14) . N13 H14 O11 0.8799(10) 2.044(6) 2.891(2) 161.4(15) . N13 H14 O16B 0.8799(10) 2.66(2) 3.15(2) 116.5(13) . _diffrn_measured_fraction_theta_max 0.867 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.692 _refine_diff_density_min -0.797 _refine_diff_density_rms 0.099 _shelx_res_file ; TITL exp_2005 in P2(1)/n CELL 0.71073 13.2318 24.2575 14.1063 90.000 112.851 90.000 ZERR 4.0000 0.0004 0.0008 0.0005 0.000 0.004 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O GD UNIT 112 200 52 68 4 MERG 2 OMIT -2 180 OMIT -1 14 1 FMAP 2 GRID PLAN 20 TEMP -150 SIZE 0.28 0.21 0.19 OMIT -12 4 8 OMIT -8 5 7 OMIT -11 7 1 OMIT 1 21 0 OMIT 0 12 1 DFIX 0.840 0.001 O5 H1 O5 H2 O6 H3 O6 H4 O7 H5 O7 H6 O8 H7 O8 H8 O9 H10 DFIX 0.840 0.001 O16A H15 O16A H16 O16B H15 O16B H16 O17 H17 O17 H18 O9 H9 DFIX 0.880 0.001 N13 H11 N13 H12 N13 H13 N13 H14 DFIX 0.880 0.001 N1 H1A N1 H1B N4 H4A N4 H4B N7 H7A N7 H7B N10 H10A N10 H10B SADI 0.001 H11 H12 H11 H13 H11 H14 H12 H13 H12 H14 H13 H14 BOND BOND $H EQIV $1 -x+2, -y, -z EQIV $2 x-1/2, -y+1/2, z-1/2 EQIV $3 x+1/2, -y+1/2, z+1/2 EQIV $4 -x+1, -y, -z EQIV $5 -x+2, -y, -z+1 EQIV $6 x, y, z+1 EQIV $7 x-1/2, -y+1/2, z+1/2 EQIV $8 x+1/2, -y+1/2, z-1/2 HTAB O5 N2_$1 HTAB O5 N5_$2 HTAB O6 O9 HTAB O6 N12_$3 HTAB O7 O9 HTAB O7 N3_$4 HTAB O8 N11_$4 HTAB O8 N8_$3 HTAB O9 O10 HTAB O9 O14 HTAB O17 O4_$6 HTAB O17 O5_$6 HTAB O17 N9_$7 HTAB N1 O2 HTAB N4 O3 HTAB N4 O17_$8 HTAB N7 O4 HTAB N10 O1 HTAB N13 O10 HTAB N13 O15 HTAB N13 O12 HTAB N13 O13 HTAB N13 O17 HTAB N13 O11 HTAB N13 O16B OMIT -1 1 4 OMIT 3 21 0 OMIT 2 23 0 OMIT -1 23 3 OMIT -6 11 4 L.S. 20 ACTA 55 WGHT 0.018200 1.696700 FVAR 1.95230 0.53676 GD1 5 0.746670 0.134513 0.079610 11.00000 0.00796 0.00704 = 0.01137 -0.00012 0.00260 -0.00001 O1 4 0.772139 0.044298 0.026314 11.00000 0.01209 0.01007 = 0.01764 -0.00153 0.00255 0.00233 O2 4 0.934878 0.149222 0.138469 11.00000 0.00986 0.01168 = 0.01732 -0.00152 0.00372 -0.00213 O3 4 0.720555 0.228994 0.037480 11.00000 0.01419 0.00791 = 0.01874 0.00250 0.00374 0.00278 O4 4 0.574340 0.126932 -0.065908 11.00000 0.01196 0.01126 = 0.01620 0.00000 0.00275 -0.00147 O5 4 0.792025 0.145755 -0.073227 11.00000 0.01325 0.01537 = 0.01797 0.00339 0.00745 0.00354 H1 2 0.857096 0.137789 -0.063439 11.00000 -1.50000 H2 2 0.785314 0.176519 -0.102390 11.00000 -1.50000 O6 4 0.776771 0.189230 0.233407 11.00000 0.04665 0.00749 = 0.02208 -0.00169 0.02229 -0.00464 H3 2 0.764885 0.174510 0.281989 11.00000 -1.50000 H4 2 0.775682 0.223663 0.239212 11.00000 -1.50000 O7 4 0.602255 0.107246 0.137726 11.00000 0.01088 0.04497 = 0.01799 -0.00032 0.00492 -0.00515 H5 2 0.626098 0.110168 0.202050 11.00000 -1.50000 H6 2 0.533837 0.103416 0.110874 11.00000 -1.50000 O8 4 0.824703 0.079988 0.231183 11.00000 0.01228 0.00996 = 0.01548 0.00189 -0.00005 -0.00432 H7 2 0.803470 0.048845 0.241895 11.00000 -1.50000 H8 2 0.883738 0.086863 0.280994 11.00000 -1.50000 O9 4 0.690372 0.129318 0.345736 11.00000 0.02467 0.02048 = 0.02057 0.00510 0.01240 0.00407 H9 2 0.712878 0.100151 0.379424 11.00000 -1.50000 H10 2 0.644016 0.143864 0.365098 11.00000 -1.50000 O10 4 0.769392 0.040075 0.480465 11.00000 0.02384 0.01491 = 0.02650 0.00127 0.01147 -0.00224 O11 4 0.936848 0.073668 0.680288 11.00000 0.02196 0.02271 = 0.02733 -0.00031 0.00992 0.00419 O12 4 0.938381 0.186782 0.627675 11.00000 0.03024 0.02273 = 0.02371 -0.00101 0.00646 -0.00317 O13 4 0.737597 0.239806 0.541150 11.00000 0.04826 0.02495 = 0.02500 0.00813 0.01197 0.01545 O14 4 0.544351 0.179051 0.413398 11.00000 0.02511 0.05577 = 0.03158 0.01037 0.01787 0.01571 O15 4 0.557656 0.065779 0.450980 11.00000 0.01639 0.04964 = 0.02690 0.00835 0.00514 -0.00323 PART 1 O16A 4 0.737816 0.034730 0.767749 21.00000 0.08450 0.02199 = 0.05228 0.00881 0.03875 0.01358 PART 0 H15 2 0.767008 0.003397 0.780827 11.00000 -1.50000 H16 2 0.752180 0.046115 0.827829 11.00000 -1.50000 O17 4 0.579197 0.147498 0.722514 11.00000 0.01519 0.02571 = 0.01735 0.00122 0.00438 -0.00290 H17 2 0.600591 0.140669 0.785674 11.00000 -1.50000 H18 2 0.515051 0.135733 0.691299 11.00000 -1.50000 N1 3 0.952598 0.024436 0.104658 11.00000 0.01158 0.00936 = 0.02606 -0.00271 0.00331 0.00112 H1A 2 0.964302 0.059280 0.123005 11.00000 -1.50000 H1B 2 1.004324 -0.000855 0.123898 11.00000 -1.50000 N2 3 0.990783 -0.112175 0.052139 11.00000 0.01744 0.01560 = 0.02703 0.00052 0.01089 0.00445 N3 3 0.630068 -0.081416 -0.070278 11.00000 0.01572 0.01501 = 0.03305 -0.00424 0.00721 -0.00048 N4 3 0.965501 0.240519 0.165903 11.00000 0.01070 0.01199 = 0.02416 -0.00133 0.00354 -0.00187 H4A 2 0.894870 0.247083 0.134130 11.00000 -1.50000 H4B 2 1.006976 0.269754 0.189878 11.00000 -1.50000 N5 3 1.250092 0.258032 0.300902 11.00000 0.01309 0.01850 = 0.03048 -0.00664 0.00454 -0.00019 N6 3 1.188418 0.079680 0.236011 11.00000 0.01668 0.01770 = 0.03900 -0.00324 0.00540 0.00245 N7 3 0.545886 0.245216 -0.069582 11.00000 0.01381 0.01045 = 0.03346 -0.00067 -0.00121 0.00032 H7A 2 0.535968 0.209331 -0.076367 11.00000 -1.50000 H7B 2 0.495628 0.267667 -0.110538 11.00000 -1.50000 N8 3 0.509453 0.387429 -0.101786 11.00000 0.02029 0.01414 = 0.02605 -0.00210 0.00005 0.00417 N9 3 0.854587 0.362366 0.097275 11.00000 0.01736 0.01628 = 0.02240 0.00240 0.00486 0.00076 N10 3 0.536786 0.036002 -0.085380 11.00000 0.01198 0.00943 = 0.02970 -0.00138 -0.00040 0.00134 H10A 2 0.605659 0.028291 -0.047200 11.00000 -1.50000 H10B 2 0.492420 0.007571 -0.107084 11.00000 -1.50000 N11 3 0.264943 0.019900 -0.253538 11.00000 0.01917 0.01331 = 0.03487 0.00087 0.00277 -0.00319 N12 3 0.317084 0.198004 -0.202009 11.00000 0.01577 0.01401 = 0.02459 -0.00127 0.00418 0.00101 N13 3 0.727906 0.128992 0.622346 11.00000 0.01941 0.02271 = 0.02031 0.00117 0.00941 0.00478 H11 2 0.682993 0.111735 0.567219 11.00000 -1.50000 H12 2 0.744964 0.161382 0.604611 11.00000 -1.50000 H13 2 0.695735 0.133568 0.665918 11.00000 -1.50000 H14 2 0.787923 0.109325 0.651646 11.00000 -1.50000 C1 1 0.849434 0.008812 0.050527 11.00000 0.01259 0.01160 = 0.01227 0.00089 0.00603 0.00003 C2 1 0.827982 -0.047338 0.019391 11.00000 0.01071 0.00947 = 0.01778 -0.00142 0.00418 0.00107 C3 1 0.915891 -0.084186 0.036251 11.00000 0.01515 0.01013 = 0.01631 -0.00102 0.00743 -0.00215 C4 1 0.719180 -0.066191 -0.030841 11.00000 0.01853 0.00811 = 0.01866 -0.00010 0.00894 0.00354 C5 1 1.002048 0.188852 0.173207 11.00000 0.01215 0.01201 = 0.01167 -0.00028 0.00531 -0.00341 C6 1 1.117171 0.178725 0.220993 11.00000 0.01063 0.01217 = 0.01597 -0.00156 0.00320 -0.00119 C7 1 1.191263 0.222169 0.264921 11.00000 0.01100 0.01554 = 0.01884 -0.00196 0.00619 0.00331 C8 1 1.156163 0.124042 0.229274 11.00000 0.00990 0.01787 = 0.02121 -0.00162 0.00413 -0.00326 C9 1 0.645665 0.263593 -0.011095 11.00000 0.01296 0.01143 = 0.01479 -0.00038 0.00532 0.00119 C10 1 0.665254 0.321212 -0.003777 11.00000 0.01079 0.00888 = 0.01575 0.00052 0.00257 0.00182 C11 1 0.580579 0.358520 -0.057224 11.00000 0.01461 0.01236 = 0.01578 -0.00358 0.00334 -0.00087 C12 1 0.770142 0.342991 0.052805 11.00000 0.01614 0.00927 = 0.01223 0.00286 0.00579 0.00434 C13 1 0.504163 0.088341 -0.103996 11.00000 0.01320 0.01095 = 0.01201 0.00095 0.00556 -0.00021 C14 1 0.392968 0.099876 -0.167385 11.00000 0.01096 0.00899 = 0.01533 0.00124 0.00302 -0.00114 C15 1 0.321066 0.056423 -0.214947 11.00000 0.01294 0.01051 = 0.02151 0.00520 0.00485 0.00350 C16 1 0.352461 0.154310 -0.185518 11.00000 0.01030 0.01518 = 0.01620 -0.00209 0.00411 -0.00371 C17 1 0.881433 0.022864 0.519468 11.00000 0.02595 0.01729 = 0.02667 0.00380 0.01225 0.00637 AFIX 23 H17A 2 0.924033 0.048742 0.495121 11.00000 -1.20000 H17B 2 0.886051 -0.014104 0.491686 11.00000 -1.20000 AFIX 0 C18 1 0.932133 0.020592 0.635683 11.00000 0.03283 0.01907 = 0.02776 0.00638 0.01146 0.01026 AFIX 23 H18A 2 0.888423 -0.004412 0.660371 11.00000 -1.20000 H18B 2 1.007225 0.005320 0.658274 11.00000 -1.20000 AFIX 0 C19 1 1.032879 0.103340 0.689342 11.00000 0.01620 0.03797 = 0.03192 0.00092 0.00796 0.00390 AFIX 23 H19A 2 1.043697 0.101271 0.623818 11.00000 -1.20000 H19B 2 1.097751 0.086812 0.744170 11.00000 -1.20000 AFIX 0 C20 1 1.021223 0.161943 0.714664 11.00000 0.02048 0.03728 = 0.02425 -0.00512 0.00275 -0.00735 AFIX 23 H20A 2 1.000603 0.163977 0.774943 11.00000 -1.20000 H20B 2 1.091673 0.181596 0.731675 11.00000 -1.20000 AFIX 0 C21 1 0.927285 0.243670 0.643754 11.00000 0.04874 0.02063 = 0.04288 -0.00169 0.01181 -0.00974 AFIX 23 H21A 2 0.996733 0.263166 0.654983 11.00000 -1.20000 H21B 2 0.909669 0.249074 0.705213 11.00000 -1.20000 AFIX 0 C22 1 0.837273 0.265849 0.550788 11.00000 0.06569 0.02231 = 0.04469 0.00746 0.01851 -0.00270 AFIX 23 H22A 2 0.831111 0.306216 0.557407 11.00000 -1.20000 H22B 2 0.853054 0.258492 0.488866 11.00000 -1.20000 AFIX 0 C23 1 0.647707 0.262208 0.456635 11.00000 0.06595 0.02928 = 0.03142 0.00865 0.01034 0.03116 AFIX 23 H23B 2 0.659189 0.256579 0.392019 11.00000 -1.20000 H23A 2 0.641934 0.302304 0.466629 11.00000 -1.20000 AFIX 0 C24 1 0.545240 0.234038 0.450064 11.00000 0.05493 0.06629 = 0.02957 0.01016 0.01676 0.04586 AFIX 23 H24A 2 0.541490 0.233214 0.518790 11.00000 -1.20000 H24B 2 0.480613 0.254467 0.402633 11.00000 -1.20000 AFIX 0 C25 1 0.453821 0.147597 0.413612 11.00000 0.02319 0.09755 = 0.07499 0.05270 0.02815 0.02606 AFIX 23 H25A 2 0.384357 0.164884 0.367417 11.00000 -1.20000 H25B 2 0.454267 0.146533 0.483931 11.00000 -1.20000 AFIX 0 C26 1 0.461483 0.090546 0.378002 11.00000 0.01512 0.08761 = 0.05152 0.03784 -0.00225 -0.01088 AFIX 23 H26A 2 0.395906 0.069010 0.372577 11.00000 -1.20000 H26B 2 0.465608 0.091527 0.309434 11.00000 -1.20000 AFIX 0 C27 1 0.582813 0.014345 0.416826 11.00000 0.03837 0.05204 = 0.03385 -0.01027 0.01631 -0.02700 AFIX 23 H27A 2 0.578279 0.017673 0.345337 11.00000 -1.20000 H27B 2 0.529904 -0.014136 0.418411 11.00000 -1.20000 AFIX 0 C28 1 0.696182 -0.001453 0.486917 11.00000 0.04224 0.01808 = 0.04177 -0.00249 0.02227 -0.01183 AFIX 23 H28A 2 0.700827 -0.004508 0.558478 11.00000 -1.20000 H15B 2 0.715837 -0.037568 0.466152 11.00000 -1.20000 PART 2 AFIX 0 O16B 4 0.787176 0.036431 0.792066 -21.00000 0.08135 0.02038 = 0.04445 -0.00379 0.04583 -0.00308 HKLF 4 END ; # start Validation Reply Form _vrf_PLAT420_nh4gd ; PROBLEM: D-H Without Acceptor >O16A - H16 ... ? Check RESPONSE: No acceptor for this group. See manuscript. ; _database_code_depnum_ccdc_archive 'CCDC 962327' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_NH4Dy _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common NH4[Dy(cdm)4(H2O)4].18c6.3H2O _chemical_melting_point ? _chemical_formula_moiety ; C16 H16 Dy N12 O8, C12 H24 O6, 3(H2 O), H4 N ; _chemical_formula_sum 'C28 H50 Dy N13 O17' _chemical_formula_weight 1003.31 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.2276(5) _cell_length_b 24.2200(8) _cell_length_c 14.1006(5) _cell_angle_alpha 90.00 _cell_angle_beta 112.907(4) _cell_angle_gamma 90.00 _cell_volume 4161.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 123.1(4) _cell_measurement_reflns_used 8873 _cell_measurement_theta_min 2.2947 _cell_measurement_theta_max 30.9226 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.602 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2044 _exptl_absorpt_coefficient_mu 1.880 _exptl_absorpt_correction_T_min 0.41863 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123.1(4) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.3389 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25233 _diffrn_reflns_av_R_equivalents 0.0530 _diffrn_reflns_av_sigmaI/netI 0.0698 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.30 _diffrn_reflns_theta_max 30.99 _reflns_number_total 11602 _reflns_number_gt 9512 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+0.0073P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11602 _refine_ls_number_parameters 620 _refine_ls_number_restraints 43 _refine_ls_R_factor_all 0.0514 _refine_ls_R_factor_gt 0.0373 _refine_ls_wR_factor_ref 0.0799 _refine_ls_wR_factor_gt 0.0727 _refine_ls_goodness_of_fit_ref 1.109 _refine_ls_restrained_S_all 1.106 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Dy1 Dy 0.746691(9) 0.134586(5) 0.078946(9) 0.01026(4) Uani 1 1 d . . . O1 O 0.77110(15) 0.04474(8) 0.02652(14) 0.0150(4) Uani 1 1 d . . . O2 O 0.93331(15) 0.14911(8) 0.13743(14) 0.0138(4) Uani 1 1 d . . . O3 O 0.72028(15) 0.22811(8) 0.03679(15) 0.0148(4) Uani 1 1 d . . . O4 O 0.57564(15) 0.12698(8) -0.06548(15) 0.0151(4) Uani 1 1 d . . . O5 O 0.79177(16) 0.14530(9) -0.07237(15) 0.0163(4) Uani 1 1 d D . . H1 H 0.8544(11) 0.1361(13) -0.069(2) 0.024 Uiso 1 1 d D . . H2 H 0.783(3) 0.1768(6) -0.099(2) 0.024 Uiso 1 1 d D . . O6 O 0.7762(2) 0.18905(9) 0.23115(17) 0.0249(5) Uani 1 1 d D . . H3 H 0.756(3) 0.1727(14) 0.273(2) 0.037 Uiso 1 1 d D . . H4 H 0.778(3) 0.22358(17) 0.237(3) 0.037 Uiso 1 1 d D . . O7 O 0.60341(16) 0.10784(11) 0.13631(15) 0.0255(5) Uani 1 1 d D . . H5 H 0.627(3) 0.1132(16) 0.2001(5) 0.038 Uiso 1 1 d D . . H6 H 0.5351(4) 0.1047(15) 0.106(2) 0.038 Uiso 1 1 d D . . O8 O 0.82393(16) 0.08061(9) 0.22945(15) 0.0161(4) Uani 1 1 d D . . H7 H 0.802(2) 0.0496(7) 0.241(2) 0.024 Uiso 1 1 d D . . H8 H 0.8812(15) 0.0888(13) 0.2805(16) 0.024 Uiso 1 1 d D . . O9 O 0.68963(18) 0.12935(10) 0.34493(17) 0.0222(5) Uani 1 1 d D . . H9 H 0.712(3) 0.0983(6) 0.371(3) 0.033 Uiso 1 1 d D . . H10 H 0.646(2) 0.1447(13) 0.367(2) 0.033 Uiso 1 1 d D . . O10 O 0.76887(17) 0.03976(9) 0.47978(16) 0.0223(5) Uani 1 1 d . . . O11 O 0.93645(17) 0.07312(10) 0.67971(16) 0.0251(5) Uani 1 1 d . . . O12 O 0.93809(18) 0.18662(10) 0.62757(16) 0.0287(6) Uani 1 1 d . . . O13 O 0.7372(2) 0.23984(10) 0.54076(17) 0.0359(6) Uani 1 1 d . . . O14 O 0.54365(19) 0.17929(12) 0.41226(18) 0.0367(7) Uani 1 1 d . . . O15 O 0.55699(17) 0.06570(12) 0.44951(17) 0.0338(6) Uani 1 1 d . . . O16A O 0.736(3) 0.0352(7) 0.7680(9) 0.051(4) Uani 0.55(7) 1 d PD A 1 H15 H 0.763(3) 0.0033(3) 0.779(4) 0.077 Uiso 1 1 d D . . H16 H 0.753(3) 0.0480(19) 0.8276(18) 0.077 Uiso 1 1 d D . . O17 O 0.57873(17) 0.14738(10) 0.72219(16) 0.0212(5) Uani 1 1 d D . . H17 H 0.603(3) 0.1402(14) 0.7854(6) 0.032 Uiso 1 1 d D . . H18 H 0.5151(11) 0.1342(13) 0.695(3) 0.032 Uiso 1 1 d D . . N1 N 0.95211(19) 0.02488(11) 0.1049(2) 0.0182(5) Uani 1 1 d D . . H1A H 0.967(3) 0.0589(5) 0.128(2) 0.027 Uiso 1 1 d D . . H1B H 1.0059(18) 0.0009(10) 0.119(2) 0.027 Uiso 1 1 d D . . N2 N 0.9909(2) -0.11157(11) 0.0522(2) 0.0221(6) Uani 1 1 d . . . N3 N 0.6295(2) -0.08158(11) -0.0694(2) 0.0228(6) Uani 1 1 d . . . N4 N 0.9638(2) 0.24071(10) 0.16535(19) 0.0177(5) Uani 1 1 d D . . H4A H 0.8952(9) 0.2490(13) 0.127(2) 0.027 Uiso 1 1 d D . . H4B H 1.008(2) 0.2692(8) 0.186(2) 0.027 Uiso 1 1 d D . . N5 N 1.2489(2) 0.25830(11) 0.3008(2) 0.0234(6) Uani 1 1 d . . . N6 N 1.1874(2) 0.07954(12) 0.2352(2) 0.0270(7) Uani 1 1 d . . . N7 N 0.5450(2) 0.24451(11) -0.0695(2) 0.0249(6) Uani 1 1 d D . . H7A H 0.537(3) 0.2084(2) -0.072(3) 0.037 Uiso 1 1 d D . . H7B H 0.491(2) 0.2661(11) -0.108(2) 0.037 Uiso 1 1 d D . . N8 N 0.5083(2) 0.38666(11) -0.1024(2) 0.0247(6) Uani 1 1 d . . . N9 N 0.8541(2) 0.36213(10) 0.09600(19) 0.0209(6) Uani 1 1 d . . . N10 N 0.5375(2) 0.03598(11) -0.0844(2) 0.0214(6) Uani 1 1 d D . . H10A H 0.6068(8) 0.0269(14) -0.051(2) 0.032 Uiso 1 1 d D . . H10B H 0.493(2) 0.0076(9) -0.105(2) 0.032 Uiso 1 1 d D . . N11 N 0.2654(2) 0.01952(11) -0.2520(2) 0.0267(7) Uani 1 1 d . . . N12 N 0.31661(19) 0.19783(11) -0.20264(19) 0.0195(6) Uani 1 1 d . . . N13 N 0.7275(2) 0.12890(10) 0.62168(19) 0.0215(6) Uani 1 1 d D . . H11 H 0.6857(12) 0.1088(6) 0.5690(9) 0.032 Uiso 1 1 d D . . H12 H 0.7423(15) 0.1606(4) 0.5992(13) 0.032 Uiso 1 1 d D . . H13 H 0.6928(13) 0.1351(8) 0.6627(11) 0.032 Uiso 1 1 d D . . H14 H 0.7891(8) 0.1112(6) 0.6557(13) 0.032 Uiso 1 1 d D . . C1 C 0.8490(2) 0.00939(12) 0.0509(2) 0.0136(6) Uani 1 1 d . . . C2 C 0.8281(2) -0.04671(12) 0.0197(2) 0.0143(6) Uani 1 1 d . . . C3 C 0.9161(2) -0.08345(12) 0.0366(2) 0.0148(6) Uani 1 1 d . . . C4 C 0.7188(2) -0.06616(12) -0.0303(2) 0.0160(6) Uani 1 1 d . . . C5 C 1.0003(2) 0.18891(12) 0.17261(19) 0.0124(6) Uani 1 1 d . . . C6 C 1.1154(2) 0.17879(12) 0.2203(2) 0.0138(6) Uani 1 1 d . . . C7 C 1.1902(2) 0.22222(13) 0.2650(2) 0.0155(6) Uani 1 1 d . . . C8 C 1.1549(2) 0.12406(13) 0.2289(2) 0.0183(6) Uani 1 1 d . . . C9 C 0.6451(2) 0.26282(12) -0.0107(2) 0.0138(6) Uani 1 1 d . . . C10 C 0.6646(2) 0.32048(12) -0.0038(2) 0.0145(6) Uani 1 1 d . . . C11 C 0.5794(2) 0.35796(12) -0.0580(2) 0.0164(6) Uani 1 1 d . . . C12 C 0.7695(2) 0.34279(12) 0.0519(2) 0.0137(6) Uani 1 1 d . . . C13 C 0.5052(2) 0.08840(12) -0.1031(2) 0.0130(6) Uani 1 1 d . . . C14 C 0.3936(2) 0.09992(12) -0.1670(2) 0.0135(6) Uani 1 1 d . . . C15 C 0.3216(2) 0.05628(12) -0.2138(2) 0.0156(6) Uani 1 1 d . . . C16 C 0.3526(2) 0.15419(12) -0.1858(2) 0.0142(6) Uani 1 1 d . . . C17 C 0.8811(3) 0.02235(14) 0.5185(2) 0.0271(7) Uani 1 1 d . . . H17A H 0.9239 0.0483 0.4945 0.033 Uiso 1 1 calc R . . H17B H 0.8855 -0.0146 0.4905 0.033 Uiso 1 1 calc R . . C18 C 0.9314(3) 0.01991(14) 0.6350(2) 0.0285(8) Uani 1 1 d . . . H18A H 0.8871 -0.0050 0.6593 0.034 Uiso 1 1 calc R . . H18B H 1.0063 0.0044 0.6579 0.034 Uiso 1 1 calc R . . C19 C 1.0326(2) 0.10309(15) 0.6887(3) 0.0315(8) Uani 1 1 d . . . H19A H 1.0431 0.1012 0.6230 0.038 Uiso 1 1 calc R . . H19B H 1.0977 0.0865 0.7433 0.038 Uiso 1 1 calc R . . C20 C 1.0211(3) 0.16150(15) 0.7143(3) 0.0312(8) Uani 1 1 d . . . H20A H 1.0007 0.1634 0.7747 0.037 Uiso 1 1 calc R . . H20B H 1.0916 0.1812 0.7314 0.037 Uiso 1 1 calc R . . C21 C 0.9268(3) 0.24363(15) 0.6433(3) 0.0431(10) Uani 1 1 d . . . H21A H 0.9963 0.2631 0.6545 0.052 Uiso 1 1 calc R . . H21B H 0.9093 0.2491 0.7048 0.052 Uiso 1 1 calc R . . C22 C 0.8370(4) 0.26600(16) 0.5508(3) 0.0494(12) Uani 1 1 d . . . H22A H 0.8309 0.3064 0.5578 0.059 Uiso 1 1 calc R . . H22B H 0.8528 0.2589 0.4887 0.059 Uiso 1 1 calc R . . C23 C 0.6469(4) 0.26225(16) 0.4566(3) 0.0488(12) Uani 1 1 d . . . H23B H 0.6581 0.2568 0.3918 0.059 Uiso 1 1 calc R . . H23A H 0.6410 0.3024 0.4669 0.059 Uiso 1 1 calc R . . C24 C 0.5455(4) 0.2340(2) 0.4503(3) 0.0527(14) Uani 1 1 d . . . H24A H 0.5425 0.2327 0.5193 0.063 Uiso 1 1 calc R . . H24B H 0.4806 0.2547 0.4038 0.063 Uiso 1 1 calc R . . C25 C 0.4532(3) 0.1478(2) 0.4124(4) 0.0641(16) Uani 1 1 d . . . H25A H 0.3838 0.1651 0.3661 0.077 Uiso 1 1 calc R . . H25B H 0.4537 0.1468 0.4827 0.077 Uiso 1 1 calc R . . C26 C 0.4602(3) 0.0912(2) 0.3773(3) 0.0583(15) Uani 1 1 d . . . H26A H 0.3945 0.0698 0.3725 0.070 Uiso 1 1 calc R . . H26B H 0.4633 0.0921 0.3083 0.070 Uiso 1 1 calc R . . C27 C 0.5822(3) 0.01390(18) 0.4161(3) 0.0414(10) Uani 1 1 d . . . H27A H 0.5775 0.0169 0.3444 0.050 Uiso 1 1 calc R . . H27B H 0.5294 -0.0146 0.4182 0.050 Uiso 1 1 calc R . . C28 C 0.6945(3) -0.00150(15) 0.4857(3) 0.0368(9) Uani 1 1 d . . . H28A H 0.6990 -0.0044 0.5572 0.044 Uiso 1 1 calc R . . H15B H 0.7141 -0.0378 0.4653 0.044 Uiso 1 1 calc R . . O16B O 0.784(4) 0.0364(7) 0.789(3) 0.049(6) Uani 0.45(7) 1 d PD A 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 Dy1 0.00709(6) 0.00828(8) 0.01352(7) -0.00016(5) 0.00194(5) -0.00001(4) O1 0.0126(9) 0.0094(10) 0.0197(10) -0.0012(9) 0.0025(8) 0.0008(8) O2 0.0092(9) 0.0123(10) 0.0170(9) -0.0029(9) 0.0020(7) -0.0031(8) O3 0.0118(9) 0.0079(10) 0.0214(10) 0.0014(9) 0.0029(8) 0.0013(8) O4 0.0102(9) 0.0120(11) 0.0192(10) 0.0000(9) 0.0013(8) -0.0007(8) O5 0.0125(10) 0.0157(11) 0.0214(10) 0.0056(9) 0.0075(8) 0.0026(9) O6 0.0454(14) 0.0091(11) 0.0276(12) -0.0023(11) 0.0223(11) -0.0044(11) O7 0.0106(10) 0.0458(16) 0.0190(10) -0.0027(12) 0.0045(8) -0.0052(10) O8 0.0142(10) 0.0114(11) 0.0163(9) 0.0034(9) -0.0010(8) -0.0045(8) O9 0.0218(12) 0.0238(14) 0.0258(11) 0.0040(10) 0.0145(9) 0.0004(9) O10 0.0227(11) 0.0166(12) 0.0272(11) 0.0026(10) 0.0093(9) -0.0026(9) O11 0.0217(11) 0.0231(13) 0.0314(12) 0.0003(11) 0.0112(9) 0.0043(10) O12 0.0310(13) 0.0230(14) 0.0265(11) -0.0018(11) 0.0052(10) -0.0018(10) O13 0.0502(17) 0.0268(15) 0.0268(12) 0.0094(12) 0.0107(11) 0.0163(12) O14 0.0268(13) 0.0543(19) 0.0345(13) 0.0087(13) 0.0179(11) 0.0170(12) O15 0.0155(11) 0.0522(18) 0.0291(12) 0.0074(13) 0.0038(9) -0.0029(11) O16A 0.085(11) 0.027(4) 0.056(6) 0.014(4) 0.042(5) 0.018(5) O17 0.0150(10) 0.0261(13) 0.0201(10) 0.0019(11) 0.0042(9) -0.0026(9) N1 0.0103(11) 0.0117(13) 0.0288(13) -0.0028(12) 0.0036(10) 0.0006(10) N2 0.0163(12) 0.0185(15) 0.0304(14) 0.0018(12) 0.0079(11) 0.0050(11) N3 0.0154(12) 0.0155(14) 0.0329(14) -0.0037(12) 0.0042(11) 0.0001(10) N4 0.0104(11) 0.0096(13) 0.0273(13) -0.0003(12) 0.0011(10) -0.0011(9) N5 0.0129(12) 0.0191(15) 0.0344(14) -0.0049(13) 0.0052(11) -0.0011(11) N6 0.0152(13) 0.0185(15) 0.0405(16) -0.0037(13) 0.0035(11) 0.0018(11) N7 0.0103(12) 0.0127(14) 0.0388(16) -0.0009(14) -0.0043(11) 0.0011(10) N8 0.0217(14) 0.0151(14) 0.0276(14) -0.0031(12) -0.0008(11) 0.0060(11) N9 0.0167(13) 0.0178(15) 0.0232(13) 0.0011(11) 0.0025(10) -0.0002(10) N10 0.0111(12) 0.0110(14) 0.0338(15) -0.0024(12) -0.0002(11) 0.0012(10) N11 0.0170(13) 0.0164(14) 0.0386(16) 0.0031(13) 0.0019(11) -0.0034(11) N12 0.0131(12) 0.0143(14) 0.0265(13) -0.0019(12) 0.0028(10) 0.0014(10) N13 0.0193(13) 0.0230(15) 0.0222(12) 0.0036(12) 0.0082(10) 0.0045(11) C1 0.0149(13) 0.0139(15) 0.0137(12) 0.0018(12) 0.0073(10) -0.0013(11) C2 0.0108(12) 0.0100(14) 0.0198(13) 0.0007(12) 0.0034(10) 0.0009(10) C3 0.0169(14) 0.0105(15) 0.0170(13) -0.0020(12) 0.0066(11) -0.0044(11) C4 0.0163(14) 0.0094(14) 0.0222(14) -0.0006(13) 0.0076(11) 0.0026(11) C5 0.0120(12) 0.0135(15) 0.0117(12) -0.0010(12) 0.0045(10) -0.0022(11) C6 0.0117(13) 0.0099(14) 0.0184(13) -0.0015(12) 0.0043(10) 0.0003(10) C7 0.0089(12) 0.0167(16) 0.0196(14) 0.0006(13) 0.0039(10) 0.0039(11) C8 0.0091(13) 0.0191(17) 0.0231(15) -0.0040(14) 0.0024(11) -0.0037(12) C9 0.0126(13) 0.0137(15) 0.0156(13) -0.0006(12) 0.0058(10) 0.0011(11) C10 0.0126(13) 0.0103(14) 0.0164(13) 0.0011(12) 0.0010(10) 0.0039(11) C11 0.0173(14) 0.0111(15) 0.0175(13) -0.0054(13) 0.0031(11) -0.0017(11) C12 0.0153(13) 0.0111(15) 0.0148(12) 0.0028(12) 0.0061(11) 0.0048(11) C13 0.0126(12) 0.0118(15) 0.0137(12) -0.0012(12) 0.0042(10) -0.0003(11) C14 0.0104(12) 0.0092(14) 0.0184(13) 0.0007(12) 0.0028(10) -0.0004(10) C15 0.0122(13) 0.0114(15) 0.0203(14) 0.0051(13) 0.0033(11) 0.0013(11) C16 0.0091(12) 0.0152(15) 0.0152(13) -0.0009(13) 0.0014(10) -0.0019(11) C17 0.0284(17) 0.0207(18) 0.0333(17) 0.0034(16) 0.0131(14) 0.0061(14) C18 0.0340(19) 0.0215(19) 0.0290(17) 0.0055(16) 0.0114(14) 0.0100(15) C19 0.0126(15) 0.040(2) 0.0372(18) 0.0015(18) 0.0051(13) 0.0063(14) C20 0.0208(16) 0.037(2) 0.0291(17) -0.0051(17) 0.0023(13) -0.0064(15) C21 0.056(3) 0.019(2) 0.047(2) -0.0041(19) 0.012(2) -0.0143(18) C22 0.074(3) 0.019(2) 0.049(2) 0.0116(19) 0.016(2) -0.005(2) C23 0.071(3) 0.027(2) 0.037(2) 0.0084(19) 0.009(2) 0.033(2) C24 0.055(3) 0.072(3) 0.0315(19) 0.016(2) 0.0175(19) 0.049(3) C25 0.024(2) 0.097(4) 0.081(3) 0.060(3) 0.031(2) 0.032(2) C26 0.0126(17) 0.090(4) 0.056(3) 0.040(3) -0.0044(17) -0.013(2) C27 0.034(2) 0.052(3) 0.038(2) -0.012(2) 0.0140(17) -0.0263(19) C28 0.045(2) 0.0200(19) 0.051(2) -0.0048(18) 0.0247(18) -0.0170(17) O16B 0.096(15) 0.019(5) 0.052(10) 0.000(4) 0.052(12) 0.004(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Dy1 O2 2.3049(18) . ? Dy1 O3 2.3333(19) . ? Dy1 O8 2.3599(19) . ? Dy1 O1 2.360(2) . ? Dy1 O4 2.3903(18) . ? Dy1 O6 2.418(2) . ? Dy1 O7 2.421(2) . ? Dy1 O5 2.443(2) . ? O1 C1 1.279(3) . ? O2 C5 1.273(3) . ? O3 C9 1.275(3) . ? O4 C13 1.280(3) . ? O5 H1 0.8399(10) . ? O5 H2 0.8400(10) . ? O6 H3 0.8399(10) . ? O6 H4 0.8399(10) . ? O7 H5 0.8400(10) . ? O7 H6 0.8399(10) . ? O8 H7 0.8399(10) . ? O8 H8 0.8399(10) . ? O9 H9 0.8399(10) . ? O9 H10 0.8400(10) . ? O10 C28 1.427(4) . ? O10 C17 1.431(4) . ? O11 C18 1.425(4) . ? O11 C19 1.427(4) . ? O12 C21 1.416(4) . ? O12 C20 1.423(4) . ? O13 C22 1.421(5) . ? O13 C23 1.423(4) . ? O14 C25 1.419(5) . ? O14 C24 1.426(5) . ? O15 C27 1.425(5) . ? O15 C26 1.429(4) . ? O16A H15 0.8400(10) . ? O16A H16 0.8400(10) . ? O17 H17 0.8399(10) . ? O17 H18 0.8399(10) . ? N1 C1 1.332(3) . ? N1 H1A 0.8799(10) . ? N1 H1B 0.8799(10) . ? N2 C3 1.151(4) . ? N3 C4 1.153(4) . ? N4 C5 1.334(4) . ? N4 H4A 0.8800(10) . ? N4 H4B 0.8800(10) . ? N5 C7 1.147(4) . ? N6 C8 1.151(4) . ? N7 C9 1.335(3) . ? N7 H7A 0.8800(10) . ? N7 H7B 0.8799(10) . ? N8 C11 1.141(4) . ? N9 C12 1.147(4) . ? N10 C13 1.333(4) . ? N10 H10A 0.8799(10) . ? N10 H10B 0.8800(10) . ? N11 C15 1.150(4) . ? N12 C16 1.146(4) . ? N13 H11 0.8799(10) . ? N13 H12 0.8801(10) . ? N13 H13 0.8800(10) . ? N13 H14 0.8800(10) . ? C1 C2 1.422(4) . ? C2 C3 1.409(4) . ? C2 C4 1.420(4) . ? C5 C6 1.425(4) . ? C6 C8 1.413(4) . ? C6 C7 1.413(4) . ? C9 C10 1.417(4) . ? C10 C12 1.409(4) . ? C10 C11 1.417(4) . ? C13 C14 1.426(3) . ? C14 C15 1.404(4) . ? C14 C16 1.407(4) . ? C17 C18 1.514(4) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.482(5) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.483(5) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.478(6) . ? C23 H23B 0.9900 . ? C23 H23A 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.472(7) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.475(5) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H15B 0.9900 . ? O16B H15 0.8400(11) . ? O16B H16 0.8400(10) . ? 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 O2 Dy1 O3 88.64(7) . . ? O2 Dy1 O8 74.59(7) . . ? O3 Dy1 O8 137.42(7) . . ? O2 Dy1 O1 89.70(7) . . ? O3 Dy1 O1 147.17(7) . . ? O8 Dy1 O1 72.95(7) . . ? O2 Dy1 O4 147.50(7) . . ? O3 Dy1 O4 81.92(6) . . ? O8 Dy1 O4 131.18(7) . . ? O1 Dy1 O4 82.05(6) . . ? O2 Dy1 O6 79.57(8) . . ? O3 Dy1 O6 69.69(7) . . ? O8 Dy1 O6 68.91(8) . . ? O1 Dy1 O6 141.85(7) . . ? O4 Dy1 O6 124.77(8) . . ? O2 Dy1 O7 142.20(7) . . ? O3 Dy1 O7 106.61(8) . . ? O8 Dy1 O7 70.88(7) . . ? O1 Dy1 O7 94.49(8) . . ? O4 Dy1 O7 70.09(7) . . ? O6 Dy1 O7 74.11(8) . . ? O2 Dy1 O5 72.82(7) . . ? O3 Dy1 O5 74.79(7) . . ? O8 Dy1 O5 132.61(7) . . ? O1 Dy1 O5 73.42(7) . . ? O4 Dy1 O5 74.69(7) . . ? O6 Dy1 O5 135.04(8) . . ? O7 Dy1 O5 144.04(7) . . ? C1 O1 Dy1 136.63(17) . . ? C5 O2 Dy1 137.88(19) . . ? C9 O3 Dy1 141.50(18) . . ? C13 O4 Dy1 134.76(17) . . ? Dy1 O5 H1 119(2) . . ? Dy1 O5 H2 117(2) . . ? H1 O5 H2 103(3) . . ? Dy1 O6 H3 113(3) . . ? Dy1 O6 H4 128(3) . . ? H3 O6 H4 114(4) . . ? Dy1 O7 H5 108(3) . . ? Dy1 O7 H6 133(3) . . ? H5 O7 H6 116(4) . . ? Dy1 O8 H7 127(2) . . ? Dy1 O8 H8 125(2) . . ? H7 O8 H8 108(3) . . ? H9 O9 H10 114(4) . . ? C28 O10 C17 114.0(3) . . ? C18 O11 C19 112.7(3) . . ? C21 O12 C20 112.1(3) . . ? C22 O13 C23 111.0(3) . . ? C25 O14 C24 113.0(3) . . ? C27 O15 C26 113.9(3) . . ? H15 O16A H16 102(4) . . ? H17 O17 H18 108(4) . . ? C1 N1 H1A 121(2) . . ? C1 N1 H1B 120(2) . . ? H1A N1 H1B 119(3) . . ? C5 N4 H4A 121(2) . . ? C5 N4 H4B 123(2) . . ? H4A N4 H4B 115(3) . . ? C9 N7 H7A 115(2) . . ? C9 N7 H7B 124(2) . . ? H7A N7 H7B 121(3) . . ? C13 N10 H10A 122(2) . . ? C13 N10 H10B 124(2) . . ? H10A N10 H10B 114(3) . . ? H11 N13 H12 109.47(12) . . ? H11 N13 H13 109.48(12) . . ? H12 N13 H13 109.46(12) . . ? H11 N13 H14 109.49(12) . . ? H12 N13 H14 109.46(12) . . ? H13 N13 H14 109.47(12) . . ? O1 C1 N1 120.2(3) . . ? O1 C1 C2 121.2(2) . . ? N1 C1 C2 118.6(3) . . ? C3 C2 C4 119.2(3) . . ? C3 C2 C1 120.2(2) . . ? C4 C2 C1 120.5(3) . . ? N2 C3 C2 177.0(3) . . ? N3 C4 C2 178.7(3) . . ? O2 C5 N4 120.4(2) . . ? O2 C5 C6 120.5(3) . . ? N4 C5 C6 119.1(3) . . ? C8 C6 C7 119.2(2) . . ? C8 C6 C5 119.6(3) . . ? C7 C6 C5 121.1(3) . . ? N5 C7 C6 178.4(3) . . ? N6 C8 C6 179.4(4) . . ? O3 C9 N7 119.3(3) . . ? O3 C9 C10 122.0(2) . . ? N7 C9 C10 118.7(3) . . ? C12 C10 C9 122.0(2) . . ? C12 C10 C11 117.3(3) . . ? C9 C10 C11 120.6(2) . . ? N8 C11 C10 177.6(3) . . ? N9 C12 C10 178.3(3) . . ? O4 C13 N10 119.2(2) . . ? O4 C13 C14 121.8(3) . . ? N10 C13 C14 119.0(2) . . ? C15 C14 C16 118.3(2) . . ? C15 C14 C13 119.7(3) . . ? C16 C14 C13 122.0(2) . . ? N11 C15 C14 177.8(3) . . ? N12 C16 C14 178.2(3) . . ? O10 C17 C18 112.2(3) . . ? O10 C17 H17A 109.2 . . ? C18 C17 H17A 109.2 . . ? O10 C17 H17B 109.2 . . ? C18 C17 H17B 109.2 . . ? H17A C17 H17B 107.9 . . ? O11 C18 C17 111.7(3) . . ? O11 C18 H18A 109.3 . . ? C17 C18 H18A 109.3 . . ? O11 C18 H18B 109.3 . . ? C17 C18 H18B 109.3 . . ? H18A C18 H18B 107.9 . . ? O11 C19 C20 109.5(3) . . ? O11 C19 H19A 109.8 . . ? C20 C19 H19A 109.8 . . ? O11 C19 H19B 109.8 . . ? C20 C19 H19B 109.8 . . ? H19A C19 H19B 108.2 . . ? O12 C20 C19 108.5(3) . . ? O12 C20 H20A 110.0 . . ? C19 C20 H20A 110.0 . . ? O12 C20 H20B 110.0 . . ? C19 C20 H20B 110.0 . . ? H20A C20 H20B 108.4 . . ? O12 C21 C22 108.4(3) . . ? O12 C21 H21A 110.0 . . ? C22 C21 H21A 110.0 . . ? O12 C21 H21B 110.0 . . ? C22 C21 H21B 110.0 . . ? H21A C21 H21B 108.4 . . ? O13 C22 C21 108.6(3) . . ? O13 C22 H22A 110.0 . . ? C21 C22 H22A 110.0 . . ? O13 C22 H22B 110.0 . . ? C21 C22 H22B 110.0 . . ? H22A C22 H22B 108.3 . . ? O13 C23 C24 108.8(3) . . ? O13 C23 H23B 109.9 . . ? C24 C23 H23B 109.9 . . ? O13 C23 H23A 109.9 . . ? C24 C23 H23A 109.9 . . ? H23B C23 H23A 108.3 . . ? O14 C24 C23 109.6(3) . . ? O14 C24 H24A 109.8 . . ? C23 C24 H24A 109.8 . . ? O14 C24 H24B 109.8 . . ? C23 C24 H24B 109.8 . . ? H24A C24 H24B 108.2 . . ? O14 C25 C26 109.7(3) . . ? O14 C25 H25A 109.7 . . ? C26 C25 H25A 109.7 . . ? O14 C25 H25B 109.7 . . ? C26 C25 H25B 109.7 . . ? H25A C25 H25B 108.2 . . ? O15 C26 C25 108.6(3) . . ? O15 C26 H26A 110.0 . . ? C25 C26 H26A 110.0 . . ? O15 C26 H26B 110.0 . . ? C25 C26 H26B 110.0 . . ? H26A C26 H26B 108.4 . . ? O15 C27 C28 107.9(3) . . ? O15 C27 H27A 110.1 . . ? C28 C27 H27A 110.1 . . ? O15 C27 H27B 110.1 . . ? C28 C27 H27B 110.1 . . ? H27A C27 H27B 108.4 . . ? O10 C28 C27 108.8(3) . . ? O10 C28 H28A 109.9 . . ? C27 C28 H28A 109.9 . . ? O10 C28 H15B 109.9 . . ? C27 C28 H15B 109.9 . . ? H28A C28 H15B 108.3 . . ? H15 O16B H16 102(4) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O5 H1 N2 0.8399(10) 2.055(4) 2.893(3) 177(3) 3_755 O5 H2 N5 0.8400(10) 2.041(9) 2.861(3) 165(3) 4_565 O6 H3 O9 0.8399(10) 1.893(8) 2.721(3) 168(3) . O6 H4 N12 0.8399(10) 2.066(11) 2.877(3) 162(3) 4_666 O7 H5 O9 0.8400(10) 1.921(5) 2.759(3) 175(4) . O7 H6 N3 0.8399(10) 2.109(12) 2.920(3) 162(3) 3_655 O8 H7 N11 0.8399(10) 1.935(5) 2.769(3) 172(3) 3_655 O8 H8 N8 0.8399(10) 1.936(4) 2.774(3) 175(3) 4_666 O9 H9 O10 0.8399(10) 2.006(14) 2.805(3) 159(4) . O9 H10 O14 0.8400(10) 1.903(4) 2.742(3) 178(3) . O17 H17 O4 0.8399(10) 2.293(19) 3.051(3) 150(3) 1_556 O17 H17 O5 0.8399(10) 2.52(3) 3.159(3) 134(3) 1_556 O17 H18 N9 0.8399(10) 2.045(16) 2.816(3) 152(3) 4_566 N1 H1A O2 0.8799(10) 2.246(13) 3.068(3) 155(3) . N4 H4A O3 0.8800(10) 2.222(15) 3.034(3) 153(3) . N4 H4B O17 0.8800(10) 2.199(9) 3.058(3) 165(3) 4_665 N7 H7A O4 0.8800(10) 2.029(13) 2.873(3) 160(3) . N10 H10A O1 0.8799(10) 2.064(16) 2.877(3) 153(3) . N13 H11 O10 0.8799(10) 2.582(16) 3.133(3) 121.6(14) . N13 H11 O15 0.8799(10) 2.144(5) 3.010(3) 168.1(16) . N13 H12 O12 0.8801(10) 2.542(16) 3.089(4) 121.0(14) . N13 H12 O13 0.8801(10) 2.081(6) 2.942(4) 165.7(18) . N13 H13 O17 0.8800(10) 2.013(6) 2.872(4) 165.0(17) . N13 H14 O11 0.8800(10) 2.062(8) 2.894(3) 157.4(18) . N13 H14 O16B 0.8800(10) 2.63(3) 3.13(3) 116.7(17) . _diffrn_measured_fraction_theta_max 0.876 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.830 _refine_diff_density_min -1.206 _refine_diff_density_rms 0.136 _shelx_res_file ; TITL p2n in P2/n CELL 0.71073 13.2276 24.2200 14.1006 90.000 112.907 90.000 ZERR 4.0000 0.0005 0.0008 0.0005 0.000 0.004 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O DY UNIT 112 200 52 68 4 MERG 2 OMIT -2 180 FMAP 2 GRID PLAN 20 TEMP -150 SIZE 0.34 0.2 0.16 OMIT -12 4 8 OMIT -8 5 7 OMIT -11 7 1 OMIT 1 21 0 OMIT 0 12 1 DFIX 0.840 0.001 O5 H1 O5 H2 O6 H3 O6 H4 O7 H5 O7 H6 O8 H7 O8 H8 O9 H10 DFIX 0.840 0.001 O16A H15 O16A H16 O16B H15 O16B H16 O17 H17 O17 H18 O9 H9 DFIX 0.880 0.001 N13 H11 N13 H12 N13 H13 N13 H14 DFIX 0.880 0.001 N1 H1A N1 H1B N4 H4A N4 H4B N7 H7A N7 H7B N10 H10A N10 H10B SADI 0.001 H11 H12 H11 H13 H11 H14 H12 H13 H12 H14 H13 H14 BOND BOND $H EQIV $1 -x+2, -y, -z EQIV $2 x-1/2, -y+1/2, z-1/2 EQIV $3 x+1/2, -y+1/2, z+1/2 EQIV $4 -x+1, -y, -z EQIV $5 -x+2, -y, -z+1 EQIV $6 x, y, z+1 EQIV $7 x-1/2, -y+1/2, z+1/2 EQIV $8 x+1/2, -y+1/2, z-1/2 HTAB O5 N2_$1 HTAB O5 N5_$2 HTAB O6 O9 HTAB O6 N12_$3 HTAB O7 O9 HTAB O7 N3_$4 HTAB O8 N11_$4 HTAB O8 N8_$3 HTAB O9 O10 HTAB O9 O14 HTAB O17 O4_$6 HTAB O17 O5_$6 HTAB O17 N9_$7 HTAB N1 O2 HTAB N4 O3 HTAB N4 O17_$8 HTAB N7 O4 HTAB N10 O1 HTAB N13 O10 HTAB N13 O15 HTAB N13 O12 HTAB N13 O13 HTAB N13 O17 HTAB N13 O11 HTAB N13 O16B L.S. 20 ACTA 55 WGHT 0.019400 0.007300 FVAR 0.05720 0.55100 DY1 5 0.746691 0.134586 0.078946 11.00000 0.00709 0.00828 = 0.01352 -0.00016 0.00194 -0.00001 O1 4 0.771097 0.044743 0.026516 11.00000 0.01259 0.00936 = 0.01966 -0.00119 0.00251 0.00084 O2 4 0.933305 0.149108 0.137425 11.00000 0.00922 0.01227 = 0.01705 -0.00295 0.00198 -0.00306 O3 4 0.720280 0.228107 0.036789 11.00000 0.01180 0.00788 = 0.02138 0.00140 0.00290 0.00135 O4 4 0.575636 0.126985 -0.065478 11.00000 0.01022 0.01202 = 0.01919 -0.00002 0.00135 -0.00074 O5 4 0.791773 0.145296 -0.072374 11.00000 0.01251 0.01570 = 0.02141 0.00564 0.00746 0.00264 H1 2 0.854356 0.136146 -0.068936 11.00000 -1.50000 H2 2 0.783283 0.176800 -0.099282 11.00000 -1.50000 O6 4 0.776168 0.189049 0.231147 11.00000 0.04540 0.00910 = 0.02760 -0.00229 0.02225 -0.00444 H3 2 0.756234 0.172669 0.273465 11.00000 -1.50000 H4 2 0.777959 0.223577 0.237108 11.00000 -1.50000 O7 4 0.603414 0.107841 0.136308 11.00000 0.01056 0.04581 = 0.01903 -0.00273 0.00453 -0.00525 H5 2 0.626793 0.113195 0.200125 11.00000 -1.50000 H6 2 0.535073 0.104724 0.105683 11.00000 -1.50000 O8 4 0.823928 0.080607 0.229454 11.00000 0.01419 0.01144 = 0.01632 0.00335 -0.00100 -0.00449 H7 2 0.802461 0.049588 0.240729 11.00000 -1.50000 H8 2 0.881163 0.088751 0.280458 11.00000 -1.50000 O9 4 0.689628 0.129348 0.344934 11.00000 0.02182 0.02377 = 0.02579 0.00404 0.01449 0.00038 H9 2 0.712433 0.098343 0.371249 11.00000 -1.50000 H10 2 0.646393 0.144680 0.367351 11.00000 -1.50000 O10 4 0.768873 0.039764 0.479782 11.00000 0.02266 0.01661 = 0.02715 0.00262 0.00928 -0.00264 O11 4 0.936452 0.073119 0.679707 11.00000 0.02173 0.02306 = 0.03141 0.00034 0.01118 0.00431 O12 4 0.938090 0.186622 0.627572 11.00000 0.03099 0.02300 = 0.02650 -0.00181 0.00519 -0.00185 O13 4 0.737238 0.239838 0.540755 11.00000 0.05017 0.02676 = 0.02682 0.00940 0.01075 0.01633 O14 4 0.543646 0.179294 0.412263 11.00000 0.02685 0.05430 = 0.03446 0.00872 0.01787 0.01702 O15 4 0.556988 0.065700 0.449509 11.00000 0.01550 0.05224 = 0.02906 0.00743 0.00379 -0.00295 PART 1 O16A 4 0.736265 0.035249 0.767996 21.00000 0.08450 0.02686 = 0.05611 0.01431 0.04239 0.01820 PART 0 H15 2 0.763114 0.003320 0.779487 11.00000 -1.50000 H16 2 0.753356 0.047974 0.827649 11.00000 -1.50000 O17 4 0.578731 0.147382 0.722185 11.00000 0.01498 0.02606 = 0.02014 0.00192 0.00416 -0.00259 H17 2 0.603404 0.140237 0.785442 11.00000 -1.50000 H18 2 0.515146 0.134164 0.695263 11.00000 -1.50000 N1 3 0.952112 0.024880 0.104933 11.00000 0.01033 0.01174 = 0.02881 -0.00283 0.00356 0.00056 H1A 2 0.967490 0.058870 0.128130 11.00000 -1.50000 H1B 2 1.005926 0.000881 0.118911 11.00000 -1.50000 N2 3 0.990942 -0.111568 0.052169 11.00000 0.01629 0.01848 = 0.03036 0.00181 0.00792 0.00502 N3 3 0.629550 -0.081583 -0.069358 11.00000 0.01543 0.01547 = 0.03290 -0.00369 0.00424 0.00014 N4 3 0.963773 0.240710 0.165350 11.00000 0.01036 0.00960 = 0.02735 -0.00028 0.00106 -0.00114 H4A 2 0.895214 0.249021 0.126852 11.00000 -1.50000 H4B 2 1.008117 0.269242 0.186481 11.00000 -1.50000 N5 3 1.248864 0.258303 0.300750 11.00000 0.01291 0.01906 = 0.03444 -0.00492 0.00519 -0.00109 N6 3 1.187402 0.079542 0.235214 11.00000 0.01516 0.01854 = 0.04047 -0.00369 0.00349 0.00185 N7 3 0.544999 0.244512 -0.069515 11.00000 0.01031 0.01271 = 0.03884 -0.00095 -0.00427 0.00108 H7A 2 0.537202 0.208392 -0.072267 11.00000 -1.50000 H7B 2 0.490983 0.266142 -0.107552 11.00000 -1.50000 N8 3 0.508294 0.386658 -0.102410 11.00000 0.02173 0.01509 = 0.02757 -0.00307 -0.00084 0.00602 N9 3 0.854102 0.362134 0.095997 11.00000 0.01674 0.01781 = 0.02325 0.00111 0.00247 -0.00021 N10 3 0.537455 0.035980 -0.084393 11.00000 0.01112 0.01099 = 0.03379 -0.00242 -0.00022 0.00124 H10A 2 0.606775 0.026858 -0.051295 11.00000 -1.50000 H10B 2 0.492545 0.007634 -0.105052 11.00000 -1.50000 N11 3 0.265399 0.019516 -0.251963 11.00000 0.01701 0.01637 = 0.03864 0.00308 0.00186 -0.00342 N12 3 0.316609 0.197835 -0.202642 11.00000 0.01314 0.01430 = 0.02651 -0.00186 0.00278 0.00140 N13 3 0.727466 0.128903 0.621677 11.00000 0.01933 0.02298 = 0.02218 0.00365 0.00816 0.00448 H11 2 0.685736 0.108779 0.569035 11.00000 -1.50000 H12 2 0.742269 0.160554 0.599216 11.00000 -1.50000 H13 2 0.692814 0.135132 0.662726 11.00000 -1.50000 H14 2 0.789060 0.111167 0.655740 11.00000 -1.50000 C1 1 0.848971 0.009391 0.050863 11.00000 0.01491 0.01388 = 0.01366 0.00177 0.00730 -0.00130 C2 1 0.828126 -0.046706 0.019676 11.00000 0.01079 0.01002 = 0.01976 0.00069 0.00337 0.00091 C3 1 0.916060 -0.083449 0.036594 11.00000 0.01691 0.01055 = 0.01701 -0.00201 0.00665 -0.00439 C4 1 0.718765 -0.066162 -0.030330 11.00000 0.01632 0.00942 = 0.02225 -0.00065 0.00758 0.00255 C5 1 1.000340 0.188914 0.172608 11.00000 0.01200 0.01352 = 0.01167 -0.00099 0.00451 -0.00217 C6 1 1.115379 0.178789 0.220291 11.00000 0.01170 0.00986 = 0.01841 -0.00149 0.00428 0.00034 C7 1 1.190199 0.222216 0.265018 11.00000 0.00890 0.01667 = 0.01956 0.00056 0.00394 0.00388 C8 1 1.154948 0.124058 0.228927 11.00000 0.00913 0.01906 = 0.02312 -0.00405 0.00241 -0.00373 C9 1 0.645089 0.262815 -0.010723 11.00000 0.01256 0.01371 = 0.01557 -0.00059 0.00581 0.00110 C10 1 0.664621 0.320481 -0.003821 11.00000 0.01257 0.01028 = 0.01644 0.00107 0.00101 0.00391 C11 1 0.579426 0.357961 -0.058031 11.00000 0.01732 0.01113 = 0.01754 -0.00541 0.00314 -0.00173 C12 1 0.769534 0.342788 0.051945 11.00000 0.01527 0.01115 = 0.01479 0.00276 0.00612 0.00481 C13 1 0.505197 0.088401 -0.103054 11.00000 0.01265 0.01182 = 0.01367 -0.00122 0.00421 -0.00033 C14 1 0.393604 0.099916 -0.166992 11.00000 0.01037 0.00924 = 0.01836 0.00072 0.00284 -0.00035 C15 1 0.321596 0.056284 -0.213849 11.00000 0.01220 0.01144 = 0.02027 0.00508 0.00331 0.00129 C16 1 0.352645 0.154186 -0.185849 11.00000 0.00910 0.01518 = 0.01523 -0.00088 0.00139 -0.00192 C17 1 0.881076 0.022353 0.518524 11.00000 0.02836 0.02073 = 0.03334 0.00344 0.01315 0.00610 AFIX 23 H17A 2 0.923853 0.048309 0.494453 11.00000 -1.20000 H17B 2 0.885528 -0.014632 0.490502 11.00000 -1.20000 AFIX 0 C18 1 0.931354 0.019910 0.634974 11.00000 0.03404 0.02155 = 0.02897 0.00548 0.01138 0.00998 AFIX 23 H18A 2 0.887106 -0.004990 0.659292 11.00000 -1.20000 H18B 2 1.006344 0.004393 0.657885 11.00000 -1.20000 AFIX 0 C19 1 1.032606 0.103094 0.688684 11.00000 0.01262 0.04043 = 0.03718 0.00153 0.00509 0.00632 AFIX 23 H19A 2 1.043120 0.101168 0.622982 11.00000 -1.20000 H19B 2 1.097716 0.086517 0.743333 11.00000 -1.20000 AFIX 0 C20 1 1.021089 0.161500 0.714296 11.00000 0.02083 0.03685 = 0.02913 -0.00514 0.00226 -0.00644 AFIX 23 H20A 2 1.000667 0.163386 0.774718 11.00000 -1.20000 H20B 2 1.091607 0.181168 0.731388 11.00000 -1.20000 AFIX 0 C21 1 0.926795 0.243630 0.643303 11.00000 0.05557 0.01934 = 0.04683 -0.00405 0.01183 -0.01427 AFIX 23 H21A 2 0.996307 0.263127 0.654543 11.00000 -1.20000 H21B 2 0.909322 0.249078 0.704848 11.00000 -1.20000 AFIX 0 C22 1 0.837012 0.266004 0.550763 11.00000 0.07383 0.01856 = 0.04903 0.01159 0.01646 -0.00508 AFIX 23 H22A 2 0.830877 0.306402 0.557822 11.00000 -1.20000 H22B 2 0.852784 0.258879 0.488744 11.00000 -1.20000 AFIX 0 C23 1 0.646920 0.262252 0.456639 11.00000 0.07123 0.02743 = 0.03673 0.00836 0.00913 0.03283 AFIX 23 H23B 2 0.658054 0.256844 0.391780 11.00000 -1.20000 H23A 2 0.640957 0.302363 0.466947 11.00000 -1.20000 AFIX 0 C24 1 0.545472 0.233999 0.450294 11.00000 0.05476 0.07241 = 0.03149 0.01566 0.01751 0.04896 AFIX 23 H24A 2 0.542534 0.232660 0.519348 11.00000 -1.20000 H24B 2 0.480597 0.254706 0.403763 11.00000 -1.20000 AFIX 0 C25 1 0.453244 0.147769 0.412365 11.00000 0.02445 0.09693 = 0.08070 0.06008 0.03096 0.03165 AFIX 23 H25A 2 0.383763 0.165131 0.366129 11.00000 -1.20000 H25B 2 0.453714 0.146778 0.482724 11.00000 -1.20000 AFIX 0 C26 1 0.460180 0.091190 0.377272 11.00000 0.01259 0.08993 = 0.05612 0.03969 -0.00441 -0.01293 AFIX 23 H26A 2 0.394543 0.069834 0.372464 11.00000 -1.20000 H26B 2 0.463273 0.092094 0.308260 11.00000 -1.20000 AFIX 0 C27 1 0.582196 0.013898 0.416069 11.00000 0.03427 0.05172 = 0.03824 -0.01197 0.01402 -0.02626 AFIX 23 H27A 2 0.577504 0.016855 0.344448 11.00000 -1.20000 H27B 2 0.529370 -0.014550 0.418184 11.00000 -1.20000 AFIX 0 C28 1 0.694542 -0.001503 0.485683 11.00000 0.04495 0.02000 = 0.05107 -0.00484 0.02472 -0.01698 AFIX 23 H28A 2 0.698957 -0.004424 0.557222 11.00000 -1.20000 H15B 2 0.714112 -0.037787 0.465275 11.00000 -1.20000 PART 2 AFIX 0 O16B 4 0.783681 0.036400 0.789056 -21.00000 0.09597 0.01857 = 0.05238 -0.00040 0.05187 0.00359 HKLF 4 END ; # start Validation Reply Form _vrf_PLAT420_nh4dy ; PROBLEM: D-H Without Acceptor >O16A - H16 ... ? Check RESPONSE: No acceptor for this group. See manuscript. ; _database_code_depnum_ccdc_archive 'CCDC 962328' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_NH4Er _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common NH4[Er(cdm)4(H2O)4].18c6.3H2O _chemical_melting_point ? _chemical_formula_moiety ; C16 H16 Er N12 O8, C12 H24 O6, 3(H2 O), H4 N ; _chemical_formula_sum 'C28 H50 Er N13 O17' _chemical_formula_weight 1008.07 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.2104(6) _cell_length_b 24.2021(12) _cell_length_c 14.0890(7) _cell_angle_alpha 90.00 _cell_angle_beta 112.9000(10) _cell_angle_gamma 90.00 _cell_volume 4149.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 7469 _cell_measurement_theta_min 3.21 _cell_measurement_theta_max 30.00 _exptl_crystal_description block _exptl_crystal_colour pink _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.614 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2052 _exptl_absorpt_coefficient_mu 2.107 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6558 _exptl_absorpt_correction_T_max 0.7460 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 29232 _diffrn_reflns_av_R_equivalents 0.0395 _diffrn_reflns_av_sigmaI/netI 0.0534 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.46 _diffrn_reflns_theta_max 30.03 _reflns_number_total 12052 _reflns_number_gt 9995 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12052 _refine_ls_number_parameters 620 _refine_ls_number_restraints 43 _refine_ls_R_factor_all 0.0402 _refine_ls_R_factor_gt 0.0304 _refine_ls_wR_factor_ref 0.0653 _refine_ls_wR_factor_gt 0.0615 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_S_all 0.999 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Er1 Er 0.746597(8) 0.134645(4) 0.078664(8) 0.00798(3) Uani 1 1 d . . . O1 O 0.77071(13) 0.04540(6) 0.02675(13) 0.0122(3) Uani 1 1 d . . . O2 O 0.93170(13) 0.14919(6) 0.13704(13) 0.0115(3) Uani 1 1 d . . . O3 O 0.72006(13) 0.22775(7) 0.03661(13) 0.0128(3) Uani 1 1 d . . . O4 O 0.57640(13) 0.12702(6) -0.06451(13) 0.0123(3) Uani 1 1 d . . . O5 O 0.79053(14) 0.14512(7) -0.07182(13) 0.0133(3) Uani 1 1 d D . . H1 H 0.8539(9) 0.1367(11) -0.067(2) 0.020 Uiso 1 1 d D . . H2 H 0.783(2) 0.1768(5) -0.098(2) 0.020 Uiso 1 1 d D . . O6 O 0.77496(17) 0.18887(7) 0.22931(15) 0.0213(4) Uani 1 1 d D . . H3 H 0.762(2) 0.1743(12) 0.2773(16) 0.032 Uiso 1 1 d D . . H4 H 0.781(2) 0.2230(2) 0.240(2) 0.032 Uiso 1 1 d D . . O7 O 0.60490(15) 0.10801(9) 0.13561(14) 0.0228(4) Uani 1 1 d D . . H5 H 0.622(2) 0.1126(13) 0.1990(5) 0.034 Uiso 1 1 d D . . H6 H 0.5367(4) 0.1064(13) 0.102(2) 0.034 Uiso 1 1 d D . . O8 O 0.82316(13) 0.08112(7) 0.22782(13) 0.0129(3) Uani 1 1 d D . . H7 H 0.801(2) 0.0496(5) 0.236(2) 0.019 Uiso 1 1 d D . . H8 H 0.8809(12) 0.0906(11) 0.2772(14) 0.019 Uiso 1 1 d D . . O9 O 0.68959(15) 0.12921(8) 0.34399(14) 0.0186(4) Uani 1 1 d D . . H9 H 0.717(2) 0.1017(8) 0.3818(19) 0.028 Uiso 1 1 d D . . H10 H 0.6465(19) 0.1448(11) 0.366(2) 0.028 Uiso 1 1 d D . . O10 O 0.76840(15) 0.03972(7) 0.47893(14) 0.0189(4) Uani 1 1 d . . . O11 O 0.93631(15) 0.07286(8) 0.67976(15) 0.0214(4) Uani 1 1 d . . . O12 O 0.93864(16) 0.18659(8) 0.62768(15) 0.0242(4) Uani 1 1 d . . . O13 O 0.73790(18) 0.24020(8) 0.54100(16) 0.0313(5) Uani 1 1 d . . . O14 O 0.54342(16) 0.17971(9) 0.41163(16) 0.0329(5) Uani 1 1 d . . . O15 O 0.55612(15) 0.06610(9) 0.44886(16) 0.0301(5) Uani 1 1 d . . . O16A O 0.730(2) 0.0337(8) 0.7630(10) 0.041(4) Uani 0.40(6) 1 d PD A 1 H15 H 0.761(3) 0.0027(3) 0.776(3) 0.062 Uiso 1 1 d D . . H16 H 0.736(2) 0.0459(16) 0.8206(17) 0.062 Uiso 1 1 d D . . O17 O 0.57846(15) 0.14735(8) 0.72227(14) 0.0183(4) Uani 1 1 d D . . H17 H 0.604(2) 0.1374(11) 0.7843(6) 0.027 Uiso 1 1 d D . . H18 H 0.5152(9) 0.1335(11) 0.697(2) 0.027 Uiso 1 1 d D . . N1 N 0.95171(17) 0.02565(9) 0.10559(18) 0.0163(4) Uani 1 1 d D . . H1A H 0.968(2) 0.0609(3) 0.118(2) 0.024 Uiso 1 1 d D . . H1B H 1.0091(14) 0.0036(9) 0.129(2) 0.024 Uiso 1 1 d D . . N2 N 0.99166(18) -0.11115(9) 0.05229(18) 0.0190(5) Uani 1 1 d . . . N3 N 0.62971(17) -0.08163(9) -0.06865(18) 0.0194(5) Uani 1 1 d . . . N4 N 0.96252(17) 0.24100(8) 0.16423(17) 0.0148(4) Uani 1 1 d D . . H4A H 0.8913(4) 0.2471(11) 0.135(2) 0.022 Uiso 1 1 d D . . H4B H 1.0044(18) 0.2703(7) 0.188(2) 0.022 Uiso 1 1 d D . . N5 N 1.24810(17) 0.25822(9) 0.30120(18) 0.0209(5) Uani 1 1 d . . . N6 N 1.18667(18) 0.07953(9) 0.23507(19) 0.0230(5) Uani 1 1 d . . . N7 N 0.54426(18) 0.24418(9) -0.0697(2) 0.0222(5) Uani 1 1 d D . . H7A H 0.536(2) 0.2082(2) -0.078(2) 0.033 Uiso 1 1 d D . . H7B H 0.4930(17) 0.2668(10) -0.109(2) 0.033 Uiso 1 1 d D . . N8 N 0.50713(18) 0.38627(9) -0.10236(17) 0.0213(5) Uani 1 1 d . . . N9 N 0.85362(18) 0.36234(8) 0.09549(17) 0.0179(4) Uani 1 1 d . . . N10 N 0.53780(17) 0.03587(8) -0.08346(18) 0.0176(5) Uani 1 1 d D . . H10A H 0.6090(4) 0.0300(11) -0.054(2) 0.026 Uiso 1 1 d D . . H10B H 0.4932(18) 0.0074(7) -0.104(2) 0.026 Uiso 1 1 d D . . N11 N 0.26620(18) 0.01906(9) -0.25118(19) 0.0231(5) Uani 1 1 d . . . N12 N 0.31643(17) 0.19811(8) -0.20387(17) 0.0171(4) Uani 1 1 d . . . N13 N 0.72671(18) 0.12880(8) 0.62094(17) 0.0187(5) Uani 1 1 d D . . H11 H 0.6843(11) 0.1094(6) 0.5674(8) 0.028 Uiso 1 1 d D . . H12 H 0.7395(13) 0.1614(3) 0.6001(12) 0.028 Uiso 1 1 d D . . H13 H 0.6937(12) 0.1331(7) 0.6640(10) 0.028 Uiso 1 1 d D . . H14 H 0.7893(7) 0.1113(6) 0.6522(11) 0.028 Uiso 1 1 d D . . C1 C 0.84859(18) 0.00996(9) 0.05116(17) 0.0101(4) Uani 1 1 d . . . C2 C 0.82749(18) -0.04643(10) 0.01977(18) 0.0116(5) Uani 1 1 d . . . C3 C 0.91600(19) -0.08327(10) 0.03670(18) 0.0128(5) Uani 1 1 d . . . C4 C 0.7185(2) -0.06598(9) -0.03014(19) 0.0129(5) Uani 1 1 d . . . C5 C 0.99941(18) 0.18892(9) 0.17204(17) 0.0097(4) Uani 1 1 d . . . C6 C 1.11446(18) 0.17887(10) 0.21999(18) 0.0117(5) Uani 1 1 d . . . C7 C 1.18963(19) 0.22219(10) 0.26447(19) 0.0137(5) Uani 1 1 d . . . C8 C 1.1543(2) 0.12393(10) 0.2283(2) 0.0158(5) Uani 1 1 d . . . C9 C 0.64444(18) 0.26225(9) -0.01154(18) 0.0110(4) Uani 1 1 d . . . C10 C 0.66422(19) 0.32022(9) -0.00383(18) 0.0120(5) Uani 1 1 d . . . C11 C 0.5785(2) 0.35736(10) -0.05789(19) 0.0139(5) Uani 1 1 d . . . C12 C 0.7691(2) 0.34250(10) 0.05179(18) 0.0122(5) Uani 1 1 d . . . C13 C 0.50583(18) 0.08849(9) -0.10293(17) 0.0099(4) Uani 1 1 d . . . C14 C 0.39447(18) 0.09983(9) -0.16678(18) 0.0113(4) Uani 1 1 d . . . C15 C 0.32188(19) 0.05595(10) -0.21414(19) 0.0140(5) Uani 1 1 d . . . C16 C 0.35247(19) 0.15433(10) -0.18642(19) 0.0120(5) Uani 1 1 d . . . C17 C 0.8806(2) 0.02212(11) 0.5182(2) 0.0214(6) Uani 1 1 d . . . H17A H 0.9236 0.0480 0.4941 0.026 Uiso 1 1 calc R . . H17B H 0.8849 -0.0149 0.4902 0.026 Uiso 1 1 calc R . . C18 C 0.9316(2) 0.01957(11) 0.6348(2) 0.0260(6) Uani 1 1 d . . . H18A H 0.8879 -0.0056 0.6594 0.031 Uiso 1 1 calc R . . H18B H 1.0069 0.0043 0.6574 0.031 Uiso 1 1 calc R . . C19 C 1.0330(2) 0.10255(12) 0.6895(2) 0.0277(6) Uani 1 1 d . . . H19A H 1.0443 0.1005 0.6241 0.033 Uiso 1 1 calc R . . H19B H 1.0977 0.0860 0.7447 0.033 Uiso 1 1 calc R . . C20 C 1.0208(2) 0.16142(13) 0.7147(2) 0.0274(6) Uani 1 1 d . . . H20A H 0.9996 0.1634 0.7747 0.033 Uiso 1 1 calc R . . H20B H 1.0916 0.1811 0.7324 0.033 Uiso 1 1 calc R . . C21 C 0.9275(3) 0.24369(12) 0.6438(3) 0.0391(8) Uani 1 1 d . . . H21A H 0.9973 0.2632 0.6558 0.047 Uiso 1 1 calc R . . H21B H 0.9093 0.2490 0.7050 0.047 Uiso 1 1 calc R . . C22 C 0.8383(3) 0.26614(13) 0.5508(3) 0.0442(9) Uani 1 1 d . . . H22A H 0.8326 0.3066 0.5574 0.053 Uiso 1 1 calc R . . H22B H 0.8543 0.2586 0.4889 0.053 Uiso 1 1 calc R . . C23 C 0.6483(3) 0.26279(13) 0.4571(3) 0.0425(9) Uani 1 1 d . . . H23B H 0.6597 0.2574 0.3923 0.051 Uiso 1 1 calc R . . H23A H 0.6429 0.3030 0.4676 0.051 Uiso 1 1 calc R . . C24 C 0.5455(3) 0.23493(16) 0.4499(3) 0.0487(11) Uani 1 1 d . . . H24A H 0.5418 0.2337 0.5187 0.058 Uiso 1 1 calc R . . H24B H 0.4811 0.2558 0.4029 0.058 Uiso 1 1 calc R . . C25 C 0.4523(3) 0.14824(19) 0.4112(4) 0.0627(14) Uani 1 1 d . . . H25A H 0.3828 0.1656 0.3646 0.075 Uiso 1 1 calc R . . H25B H 0.4523 0.1471 0.4815 0.075 Uiso 1 1 calc R . . C26 C 0.4606(2) 0.09087(18) 0.3754(3) 0.0550(12) Uani 1 1 d . . . H26A H 0.3946 0.0692 0.3691 0.066 Uiso 1 1 calc R . . H26B H 0.4655 0.0920 0.3071 0.066 Uiso 1 1 calc R . . C27 C 0.5810(3) 0.01426(14) 0.4149(3) 0.0394(8) Uani 1 1 d . . . H27A H 0.5766 0.0174 0.3434 0.047 Uiso 1 1 calc R . . H27B H 0.5278 -0.0141 0.4166 0.047 Uiso 1 1 calc R . . C28 C 0.6940(3) -0.00150(12) 0.4853(3) 0.0316(7) Uani 1 1 d . . . H28A H 0.6984 -0.0042 0.5569 0.038 Uiso 1 1 calc R . . H15B H 0.7134 -0.0379 0.4651 0.038 Uiso 1 1 calc R . . O16B O 0.772(3) 0.0368(4) 0.786(2) 0.055(5) Uani 0.60(6) 1 d PD A 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 Er1 0.00689(5) 0.00641(5) 0.00920(5) -0.00015(4) 0.00156(4) -0.00007(4) O1 0.0109(8) 0.0084(8) 0.0142(8) -0.0006(6) 0.0013(7) 0.0019(6) O2 0.0083(8) 0.0100(8) 0.0140(8) -0.0020(6) 0.0021(7) -0.0029(6) O3 0.0108(8) 0.0084(8) 0.0165(9) 0.0006(7) 0.0023(7) 0.0018(6) O4 0.0078(8) 0.0109(8) 0.0145(8) -0.0001(6) 0.0002(7) -0.0020(6) O5 0.0124(8) 0.0148(9) 0.0137(8) 0.0033(7) 0.0061(7) 0.0029(7) O6 0.0413(12) 0.0092(9) 0.0206(10) -0.0025(8) 0.0199(9) -0.0046(8) O7 0.0107(9) 0.0425(12) 0.0135(9) -0.0013(9) 0.0029(8) -0.0058(9) O8 0.0109(8) 0.0100(8) 0.0137(8) 0.0013(7) 0.0004(7) -0.0051(7) O9 0.0194(10) 0.0225(10) 0.0181(9) 0.0041(8) 0.0119(8) 0.0025(8) O10 0.0231(10) 0.0133(9) 0.0227(10) 0.0016(7) 0.0114(8) -0.0012(7) O11 0.0188(9) 0.0223(10) 0.0238(10) 0.0006(8) 0.0091(8) 0.0047(8) O12 0.0272(11) 0.0211(10) 0.0211(10) -0.0017(8) 0.0059(9) -0.0035(8) O13 0.0468(14) 0.0237(11) 0.0208(10) 0.0076(9) 0.0102(10) 0.0148(10) O14 0.0240(11) 0.0507(14) 0.0294(12) 0.0118(10) 0.0161(10) 0.0148(10) O15 0.0163(10) 0.0468(13) 0.0246(11) 0.0097(10) 0.0050(9) -0.0045(9) O16A 0.062(10) 0.021(4) 0.045(7) 0.011(4) 0.025(5) 0.016(4) O17 0.0125(9) 0.0255(10) 0.0162(9) 0.0017(8) 0.0047(8) -0.0023(7) N1 0.0099(10) 0.0115(10) 0.0237(12) -0.0025(9) 0.0024(9) 0.0007(8) N2 0.0185(11) 0.0153(11) 0.0247(12) 0.0018(9) 0.0101(10) 0.0039(9) N3 0.0150(11) 0.0142(11) 0.0280(13) -0.0022(9) 0.0073(10) -0.0003(9) N4 0.0087(10) 0.0093(10) 0.0225(11) -0.0013(8) 0.0017(9) -0.0021(8) N5 0.0131(11) 0.0171(11) 0.0298(13) -0.0059(10) 0.0053(10) 0.0012(9) N6 0.0156(11) 0.0147(11) 0.0329(14) -0.0008(10) 0.0032(10) 0.0014(9) N7 0.0115(11) 0.0108(11) 0.0342(14) -0.0024(10) -0.0021(10) 0.0014(8) N8 0.0204(12) 0.0151(11) 0.0200(12) -0.0005(9) -0.0011(10) 0.0055(9) N9 0.0162(11) 0.0155(11) 0.0190(11) 0.0026(9) 0.0036(9) 0.0010(9) N10 0.0098(10) 0.0088(10) 0.0260(12) 0.0008(9) -0.0020(9) 0.0003(8) N11 0.0159(11) 0.0125(11) 0.0341(14) 0.0019(10) 0.0024(10) -0.0028(9) N12 0.0129(10) 0.0129(10) 0.0218(11) 0.0011(9) 0.0025(9) 0.0009(8) N13 0.0184(11) 0.0193(12) 0.0202(11) 0.0016(9) 0.0094(9) 0.0043(9) C1 0.0111(11) 0.0093(11) 0.0093(10) -0.0007(8) 0.0032(9) -0.0006(9) C2 0.0076(11) 0.0128(11) 0.0138(11) -0.0012(9) 0.0035(9) -0.0006(9) C3 0.0131(12) 0.0115(11) 0.0143(11) -0.0009(9) 0.0058(10) -0.0027(9) C4 0.0155(12) 0.0070(11) 0.0176(12) -0.0010(9) 0.0081(10) 0.0036(9) C5 0.0110(11) 0.0098(11) 0.0090(10) 0.0005(8) 0.0046(9) -0.0010(9) C6 0.0079(11) 0.0131(11) 0.0123(11) -0.0017(9) 0.0018(9) -0.0022(9) C7 0.0091(11) 0.0146(12) 0.0172(12) -0.0010(10) 0.0047(10) 0.0022(9) C8 0.0097(11) 0.0186(13) 0.0164(12) -0.0034(10) 0.0021(10) -0.0051(9) C9 0.0098(11) 0.0109(11) 0.0118(11) -0.0007(9) 0.0035(9) 0.0006(9) C10 0.0122(11) 0.0075(11) 0.0142(11) 0.0009(9) 0.0030(9) 0.0017(9) C11 0.0144(12) 0.0111(12) 0.0150(12) -0.0027(9) 0.0044(10) -0.0014(9) C12 0.0168(12) 0.0086(11) 0.0118(11) 0.0033(9) 0.0062(10) 0.0038(9) C13 0.0094(11) 0.0115(11) 0.0092(10) -0.0005(9) 0.0040(9) -0.0001(9) C14 0.0089(11) 0.0084(11) 0.0142(11) 0.0006(9) 0.0020(9) -0.0002(9) C15 0.0112(11) 0.0123(12) 0.0164(12) 0.0040(9) 0.0032(10) 0.0034(9) C16 0.0073(11) 0.0142(11) 0.0129(11) -0.0017(9) 0.0022(9) -0.0037(9) C17 0.0269(15) 0.0162(13) 0.0231(14) 0.0020(11) 0.0118(12) 0.0078(11) C18 0.0345(17) 0.0194(14) 0.0242(15) 0.0047(12) 0.0115(13) 0.0092(12) C19 0.0143(13) 0.0372(17) 0.0288(16) 0.0043(13) 0.0056(12) 0.0063(12) C20 0.0199(14) 0.0384(17) 0.0183(14) -0.0062(13) 0.0013(12) -0.0073(13) C21 0.053(2) 0.0195(16) 0.0379(19) -0.0035(14) 0.0096(17) -0.0107(14) C22 0.064(2) 0.0198(16) 0.042(2) 0.0089(15) 0.0139(19) -0.0025(16) C23 0.064(3) 0.0269(17) 0.0287(17) 0.0091(14) 0.0095(17) 0.0275(17) C24 0.051(2) 0.070(3) 0.0276(17) 0.0114(17) 0.0188(17) 0.048(2) C25 0.0182(17) 0.103(4) 0.076(3) 0.057(3) 0.0279(19) 0.028(2) C26 0.0108(15) 0.087(3) 0.050(2) 0.040(2) -0.0066(15) -0.0135(17) C27 0.0377(19) 0.049(2) 0.0336(18) -0.0127(16) 0.0158(16) -0.0272(16) C28 0.0417(19) 0.0161(14) 0.0436(19) -0.0066(13) 0.0239(16) -0.0123(13) O16B 0.118(12) 0.021(3) 0.046(8) -0.005(3) 0.055(9) -0.002(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Er1 O2 2.2836(15) . ? Er1 O3 2.3215(16) . ? Er1 O8 2.3374(17) . ? Er1 O1 2.3415(16) . ? Er1 O4 2.3725(16) . ? Er1 O7 2.3941(18) . ? Er1 O6 2.3976(18) . ? Er1 O5 2.4194(17) . ? O1 C1 1.280(3) . ? O2 C5 1.275(3) . ? O3 C9 1.276(3) . ? O4 C13 1.280(3) . ? O5 H1 0.8399(10) . ? O5 H2 0.8399(10) . ? O6 H3 0.8399(10) . ? O6 H4 0.8399(10) . ? O7 H5 0.8400(10) . ? O7 H6 0.8399(10) . ? O8 H7 0.8399(10) . ? O8 H8 0.8399(10) . ? O9 H9 0.8400(10) . ? O9 H10 0.8400(10) . ? O10 C28 1.427(3) . ? O10 C17 1.431(3) . ? O11 C19 1.425(3) . ? O11 C18 1.427(3) . ? O12 C21 1.417(3) . ? O12 C20 1.420(3) . ? O13 C23 1.417(4) . ? O13 C22 1.425(4) . ? O14 C25 1.423(4) . ? O14 C24 1.437(4) . ? O15 C26 1.417(4) . ? O15 C27 1.426(4) . ? O16A H15 0.8400(10) . ? O16A H16 0.8400(10) . ? O17 H17 0.8400(10) . ? O17 H18 0.8399(10) . ? N1 C1 1.332(3) . ? N1 H1A 0.8800(10) . ? N1 H1B 0.8799(10) . ? N2 C3 1.154(3) . ? N3 C4 1.149(3) . ? N4 C5 1.340(3) . ? N4 H4A 0.8799(10) . ? N4 H4B 0.8798(10) . ? N5 C7 1.146(3) . ? N6 C8 1.147(3) . ? N7 C9 1.330(3) . ? N7 H7A 0.8799(10) . ? N7 H7B 0.8800(10) . ? N8 C11 1.145(3) . ? N9 C12 1.149(3) . ? N10 C13 1.336(3) . ? N10 H10A 0.8800(10) . ? N10 H10B 0.8799(10) . ? N11 C15 1.145(3) . ? N12 C16 1.148(3) . ? N13 H11 0.8801(10) . ? N13 H12 0.8799(10) . ? N13 H13 0.8799(10) . ? N13 H14 0.8800(10) . ? C1 C2 1.428(3) . ? C2 C4 1.415(3) . ? C2 C3 1.415(3) . ? C5 C6 1.424(3) . ? C6 C7 1.412(3) . ? C6 C8 1.418(3) . ? C9 C10 1.423(3) . ? C10 C12 1.407(3) . ? C10 C11 1.414(3) . ? C13 C14 1.421(3) . ? C14 C15 1.412(3) . ? C14 C16 1.416(3) . ? C17 C18 1.515(4) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.492(4) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.483(5) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.483(5) . ? C23 H23B 0.9900 . ? C23 H23A 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.496(6) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.485(5) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H15B 0.9900 . ? O16B H15 0.8400(10) . ? O16B H16 0.8400(10) . ? 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 O2 Er1 O3 88.65(6) . . ? O2 Er1 O8 74.54(6) . . ? O3 Er1 O8 137.47(6) . . ? O2 Er1 O1 89.88(5) . . ? O3 Er1 O1 147.24(6) . . ? O8 Er1 O1 72.89(6) . . ? O2 Er1 O4 147.77(6) . . ? O3 Er1 O4 81.92(5) . . ? O8 Er1 O4 131.05(5) . . ? O1 Er1 O4 82.05(5) . . ? O2 Er1 O7 142.01(6) . . ? O3 Er1 O7 106.66(7) . . ? O8 Er1 O7 70.77(6) . . ? O1 Er1 O7 94.33(7) . . ? O4 Er1 O7 70.01(6) . . ? O2 Er1 O6 79.64(6) . . ? O3 Er1 O6 69.56(6) . . ? O8 Er1 O6 69.12(6) . . ? O1 Er1 O6 142.00(6) . . ? O4 Er1 O6 124.42(6) . . ? O7 Er1 O6 73.97(7) . . ? O2 Er1 O5 73.21(6) . . ? O3 Er1 O5 74.85(6) . . ? O8 Er1 O5 132.72(6) . . ? O1 Er1 O5 73.43(6) . . ? O4 Er1 O5 74.59(6) . . ? O7 Er1 O5 143.83(6) . . ? O6 Er1 O5 135.26(6) . . ? C1 O1 Er1 136.66(15) . . ? C5 O2 Er1 138.38(15) . . ? C9 O3 Er1 141.27(15) . . ? C13 O4 Er1 135.19(14) . . ? Er1 O5 H1 119(2) . . ? Er1 O5 H2 117(2) . . ? H1 O5 H2 102(3) . . ? Er1 O6 H3 118(2) . . ? Er1 O6 H4 132(2) . . ? H3 O6 H4 108(3) . . ? Er1 O7 H5 114(2) . . ? Er1 O7 H6 129(2) . . ? H5 O7 H6 112(3) . . ? Er1 O8 H7 124.9(19) . . ? Er1 O8 H8 121.9(19) . . ? H7 O8 H8 113(3) . . ? H9 O9 H10 107(3) . . ? C28 O10 C17 113.8(2) . . ? C19 O11 C18 112.4(2) . . ? C21 O12 C20 111.8(2) . . ? C23 O13 C22 110.8(3) . . ? C25 O14 C24 113.1(3) . . ? C26 O15 C27 112.6(3) . . ? H15 O16A H16 105(4) . . ? H17 O17 H18 105(3) . . ? C1 N1 H1A 120.4(19) . . ? C1 N1 H1B 125.5(19) . . ? H1A N1 H1B 114(3) . . ? C5 N4 H4A 119.0(18) . . ? C5 N4 H4B 124.8(18) . . ? H4A N4 H4B 116(3) . . ? C9 N7 H7A 117(2) . . ? C9 N7 H7B 121(2) . . ? H7A N7 H7B 120(3) . . ? C13 N10 H10A 116.5(19) . . ? C13 N10 H10B 124.2(19) . . ? H10A N10 H10B 119(3) . . ? H11 N13 H12 109.47(12) . . ? H11 N13 H13 109.47(12) . . ? H12 N13 H13 109.48(12) . . ? H11 N13 H14 109.46(12) . . ? H12 N13 H14 109.47(12) . . ? H13 N13 H14 109.48(12) . . ? O1 C1 N1 119.9(2) . . ? O1 C1 C2 121.2(2) . . ? N1 C1 C2 118.9(2) . . ? C4 C2 C3 119.1(2) . . ? C4 C2 C1 120.8(2) . . ? C3 C2 C1 120.1(2) . . ? N2 C3 C2 176.6(3) . . ? N3 C4 C2 178.4(3) . . ? O2 C5 N4 120.0(2) . . ? O2 C5 C6 120.9(2) . . ? N4 C5 C6 119.1(2) . . ? C7 C6 C8 119.0(2) . . ? C7 C6 C5 121.4(2) . . ? C8 C6 C5 119.5(2) . . ? N5 C7 C6 177.8(3) . . ? N6 C8 C6 179.9(4) . . ? O3 C9 N7 119.9(2) . . ? O3 C9 C10 121.5(2) . . ? N7 C9 C10 118.7(2) . . ? C12 C10 C11 117.7(2) . . ? C12 C10 C9 122.1(2) . . ? C11 C10 C9 120.1(2) . . ? N8 C11 C10 178.1(3) . . ? N9 C12 C10 177.7(3) . . ? O4 C13 N10 119.2(2) . . ? O4 C13 C14 122.1(2) . . ? N10 C13 C14 118.7(2) . . ? C15 C14 C16 117.8(2) . . ? C15 C14 C13 119.9(2) . . ? C16 C14 C13 122.3(2) . . ? N11 C15 C14 177.5(3) . . ? N12 C16 C14 178.6(3) . . ? O10 C17 C18 112.9(2) . . ? O10 C17 H17A 109.0 . . ? C18 C17 H17A 109.0 . . ? O10 C17 H17B 109.0 . . ? C18 C17 H17B 109.0 . . ? H17A C17 H17B 107.8 . . ? O11 C18 C17 111.6(2) . . ? O11 C18 H18A 109.3 . . ? C17 C18 H18A 109.3 . . ? O11 C18 H18B 109.3 . . ? C17 C18 H18B 109.3 . . ? H18A C18 H18B 108.0 . . ? O11 C19 C20 109.2(2) . . ? O11 C19 H19A 109.8 . . ? C20 C19 H19A 109.8 . . ? O11 C19 H19B 109.8 . . ? C20 C19 H19B 109.8 . . ? H19A C19 H19B 108.3 . . ? O12 C20 C19 108.7(2) . . ? O12 C20 H20A 109.9 . . ? C19 C20 H20A 109.9 . . ? O12 C20 H20B 109.9 . . ? C19 C20 H20B 109.9 . . ? H20A C20 H20B 108.3 . . ? O12 C21 C22 108.2(3) . . ? O12 C21 H21A 110.1 . . ? C22 C21 H21A 110.1 . . ? O12 C21 H21B 110.1 . . ? C22 C21 H21B 110.1 . . ? H21A C21 H21B 108.4 . . ? O13 C22 C21 108.3(3) . . ? O13 C22 H22A 110.0 . . ? C21 C22 H22A 110.0 . . ? O13 C22 H22B 110.0 . . ? C21 C22 H22B 110.0 . . ? H22A C22 H22B 108.4 . . ? O13 C23 C24 109.1(3) . . ? O13 C23 H23B 109.9 . . ? C24 C23 H23B 109.9 . . ? O13 C23 H23A 109.9 . . ? C24 C23 H23A 109.9 . . ? H23B C23 H23A 108.3 . . ? O14 C24 C23 109.4(2) . . ? O14 C24 H24A 109.8 . . ? C23 C24 H24A 109.8 . . ? O14 C24 H24B 109.8 . . ? C23 C24 H24B 109.8 . . ? H24A C24 H24B 108.2 . . ? O14 C25 C26 109.0(3) . . ? O14 C25 H25A 109.9 . . ? C26 C25 H25A 109.9 . . ? O14 C25 H25B 109.9 . . ? C26 C25 H25B 109.9 . . ? H25A C25 H25B 108.3 . . ? O15 C26 C25 107.9(3) . . ? O15 C26 H26A 110.1 . . ? C25 C26 H26A 110.1 . . ? O15 C26 H26B 110.1 . . ? C25 C26 H26B 110.1 . . ? H26A C26 H26B 108.4 . . ? O15 C27 C28 107.8(2) . . ? O15 C27 H27A 110.2 . . ? C28 C27 H27A 110.2 . . ? O15 C27 H27B 110.2 . . ? C28 C27 H27B 110.2 . . ? H27A C27 H27B 108.5 . . ? O10 C28 C27 108.4(2) . . ? O10 C28 H28A 110.0 . . ? C27 C28 H28A 110.0 . . ? O10 C28 H15B 110.0 . . ? C27 C28 H15B 110.0 . . ? H28A C28 H15B 108.4 . . ? H15 O16B H16 105(4) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O5 H1 N2 0.8399(10) 2.062(3) 2.901(3) 176(3) 3_755 O5 H2 N5 0.8399(10) 2.047(8) 2.865(3) 164(3) 4_565 O6 H3 O9 0.8399(10) 1.917(11) 2.718(2) 159(3) . O6 H4 N12 0.8399(10) 2.047(7) 2.875(3) 169(3) 4_666 O7 H5 O9 0.8400(10) 1.927(7) 2.753(3) 167(3) . O7 H6 N3 0.8399(10) 2.146(13) 2.937(3) 157(3) 3_655 O8 H7 N11 0.8399(10) 1.936(4) 2.772(3) 173(3) 3_655 O8 H8 N8 0.8399(10) 1.942(4) 2.780(3) 175(3) 4_666 O9 H9 O10 0.8400(10) 1.966(4) 2.802(3) 173(3) . O9 H10 O14 0.8400(10) 1.911(3) 2.750(3) 178(3) . O17 H17 O4 0.8400(10) 2.312(17) 3.055(3) 148(3) 1_556 O17 H17 O5 0.8400(10) 2.51(2) 3.153(3) 134(3) 1_556 O17 H18 N9 0.8399(10) 2.058(15) 2.818(3) 150(3) 4_566 N1 H1A O2 0.8800(10) 2.228(12) 3.049(3) 155(2) . N4 H4A O3 0.8799(10) 2.196(12) 3.019(3) 155(2) . N4 H4B O17 0.8798(10) 2.191(7) 3.056(3) 168(3) 4_665 N7 H7A O4 0.8799(10) 2.027(11) 2.864(3) 159(3) . N10 H10A O1 0.8800(10) 2.025(10) 2.866(3) 159(3) . N13 H11 O10 0.8801(10) 2.591(14) 3.132(3) 120.7(12) . N13 H11 O15 0.8801(10) 2.134(5) 3.001(3) 168.4(15) . N13 H12 O12 0.8799(10) 2.579(14) 3.098(3) 118.6(12) . N13 H12 O13 0.8799(10) 2.079(4) 2.948(3) 169.3(15) . N13 H13 O17 0.8799(10) 2.021(6) 2.872(3) 162.5(15) . N13 H14 O11 0.8800(10) 2.049(6) 2.898(3) 161.9(15) . N13 H14 O16B 0.8800(10) 2.68(2) 3.10(2) 110.8(14) . _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.706 _refine_diff_density_min -0.623 _refine_diff_density_rms 0.113 _shelx_res_file ; TITL p2n in P2/n CELL 0.71073 13.2104 24.2021 14.0890 90.000 112.900 90.000 ZERR 4.0000 0.0006 0.0012 0.0007 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O ER UNIT 112 200 52 68 4 MERG 2 OMIT -2 180 OMIT -2 3 1 FMAP 2 GRID PLAN 20 TEMP -150 SIZE 0.29 0.26 0.21 OMIT -2 1 1 OMIT -1 3 1 OMIT 0 4 1 OMIT 1 1 1 OMIT -1 2 2 OMIT -1 1 2 OMIT 0 4 0 OMIT -2 0 2 OMIT 1 0 1 OMIT 0 1 2 OMIT 1 2 0 OMIT -2 1 2 OMIT 0 0 2 OMIT 1 2 1 OMIT 0 3 1 OMIT 0 2 1 OMIT 1 3 1 OMIT -2 2 2 OMIT 0 2 2 OMIT -1 0 3 DFIX 0.840 0.001 O5 H1 O5 H2 O6 H3 O6 H4 O7 H5 O7 H6 O8 H7 O8 H8 O9 H10 DFIX 0.840 0.001 O16A H15 O16A H16 O16B H15 O16B H16 O17 H17 O17 H18 O9 H9 DFIX 0.880 0.001 N13 H11 N13 H12 N13 H13 N13 H14 DFIX 0.880 0.001 N1 H1A N1 H1B N4 H4A N4 H4B N7 H7A N7 H7B N10 H10A N10 H10B SADI 0.001 H11 H12 H11 H13 H11 H14 H12 H13 H12 H14 H13 H14 BOND BOND $H EQIV $1 -x+2, -y, -z EQIV $2 x-1/2, -y+1/2, z-1/2 EQIV $3 x+1/2, -y+1/2, z+1/2 EQIV $4 -x+1, -y, -z EQIV $5 -x+2, -y, -z+1 EQIV $6 x, y, z+1 EQIV $7 x-1/2, -y+1/2, z+1/2 EQIV $8 x+1/2, -y+1/2, z-1/2 HTAB O5 N2_$1 HTAB O5 N5_$2 HTAB O6 O9 HTAB O6 N12_$3 HTAB O7 O9 HTAB O7 N3_$4 HTAB O8 N11_$4 HTAB O8 N8_$3 HTAB O9 O10 HTAB O9 O14 HTAB O17 O4_$6 HTAB O17 O5_$6 HTAB O17 N9_$7 HTAB N1 O2 HTAB N4 O3 HTAB N4 O17_$8 HTAB N7 O4 HTAB N10 O1 HTAB N13 O10 HTAB N13 O15 HTAB N13 O12 HTAB N13 O13 HTAB N13 O17 HTAB N13 O11 HTAB N13 O16B OMIT -1 1 3 L.S. 20 ACTA 55 WGHT 0.023800 FVAR 0.05569 0.40391 ER1 5 0.746597 0.134645 0.078664 11.00000 0.00689 0.00641 = 0.00920 -0.00015 0.00156 -0.00007 O1 4 0.770706 0.045403 0.026754 11.00000 0.01090 0.00835 = 0.01424 -0.00063 0.00134 0.00194 O2 4 0.931704 0.149189 0.137045 11.00000 0.00833 0.01004 = 0.01398 -0.00195 0.00210 -0.00290 O3 4 0.720061 0.227748 0.036612 11.00000 0.01081 0.00838 = 0.01645 0.00058 0.00233 0.00185 O4 4 0.576402 0.127016 -0.064512 11.00000 0.00780 0.01089 = 0.01446 -0.00005 0.00018 -0.00197 O5 4 0.790532 0.145118 -0.071817 11.00000 0.01237 0.01479 = 0.01373 0.00327 0.00607 0.00294 H1 2 0.853902 0.136741 -0.067417 11.00000 -1.50000 H2 2 0.782539 0.176784 -0.098134 11.00000 -1.50000 O6 4 0.774955 0.188868 0.229308 11.00000 0.04127 0.00923 = 0.02058 -0.00245 0.01989 -0.00460 H3 2 0.761637 0.174261 0.277287 11.00000 -1.50000 H4 2 0.781388 0.223044 0.240387 11.00000 -1.50000 O7 4 0.604901 0.108014 0.135613 11.00000 0.01071 0.04252 = 0.01349 -0.00129 0.00290 -0.00576 H5 2 0.621543 0.112644 0.199000 11.00000 -1.50000 H6 2 0.536656 0.106415 0.102250 11.00000 -1.50000 O8 4 0.823164 0.081118 0.227824 11.00000 0.01093 0.01004 = 0.01371 0.00125 0.00040 -0.00506 H7 2 0.800993 0.049626 0.235867 11.00000 -1.50000 H8 2 0.880916 0.090601 0.277187 11.00000 -1.50000 O9 4 0.689594 0.129211 0.343991 11.00000 0.01936 0.02250 = 0.01812 0.00408 0.01187 0.00251 H9 2 0.716603 0.101743 0.381844 11.00000 -1.50000 H10 2 0.646501 0.144790 0.366382 11.00000 -1.50000 O10 4 0.768401 0.039716 0.478926 11.00000 0.02306 0.01331 = 0.02268 0.00158 0.01143 -0.00120 O11 4 0.936314 0.072857 0.679757 11.00000 0.01877 0.02229 = 0.02384 0.00057 0.00908 0.00471 O12 4 0.938642 0.186592 0.627676 11.00000 0.02717 0.02115 = 0.02113 -0.00165 0.00594 -0.00347 O13 4 0.737896 0.240203 0.541004 11.00000 0.04680 0.02367 = 0.02084 0.00760 0.01022 0.01482 O14 4 0.543416 0.179713 0.411628 11.00000 0.02401 0.05066 = 0.02940 0.01185 0.01611 0.01484 O15 4 0.556116 0.066099 0.448855 11.00000 0.01630 0.04677 = 0.02462 0.00974 0.00495 -0.00453 PART 1 O16A 4 0.730070 0.033658 0.762987 21.00000 0.06179 0.02099 = 0.04524 0.01086 0.02494 0.01554 PART 0 H15 2 0.761226 0.002700 0.775786 11.00000 -1.50000 H16 2 0.735759 0.045901 0.820632 11.00000 -1.50000 O17 4 0.578461 0.147347 0.722271 11.00000 0.01246 0.02547 = 0.01624 0.00174 0.00470 -0.00235 H17 2 0.604156 0.137446 0.784300 11.00000 -1.50000 H18 2 0.515183 0.133545 0.697013 11.00000 -1.50000 N1 3 0.951712 0.025648 0.105585 11.00000 0.00989 0.01152 = 0.02375 -0.00250 0.00240 0.00065 H1A 2 0.967909 0.060854 0.118419 11.00000 -1.50000 H1B 2 1.009131 0.003584 0.128588 11.00000 -1.50000 N2 3 0.991659 -0.111146 0.052292 11.00000 0.01855 0.01527 = 0.02466 0.00185 0.01011 0.00388 N3 3 0.629712 -0.081634 -0.068650 11.00000 0.01495 0.01419 = 0.02803 -0.00219 0.00734 -0.00025 N4 3 0.962518 0.241004 0.164234 11.00000 0.00868 0.00930 = 0.02245 -0.00128 0.00171 -0.00214 H4A 2 0.891324 0.247121 0.135342 11.00000 -1.50000 H4B 2 1.004379 0.270256 0.187704 11.00000 -1.50000 N5 3 1.248105 0.258217 0.301202 11.00000 0.01309 0.01708 = 0.02976 -0.00589 0.00526 0.00121 N6 3 1.186671 0.079532 0.235070 11.00000 0.01561 0.01468 = 0.03295 -0.00077 0.00319 0.00135 N7 3 0.544257 0.244183 -0.069650 11.00000 0.01152 0.01076 = 0.03423 -0.00242 -0.00205 0.00136 H7A 2 0.535739 0.208212 -0.078068 11.00000 -1.50000 H7B 2 0.493049 0.266777 -0.109278 11.00000 -1.50000 N8 3 0.507132 0.386272 -0.102363 11.00000 0.02044 0.01508 = 0.02002 -0.00050 -0.00113 0.00546 N9 3 0.853618 0.362340 0.095489 11.00000 0.01622 0.01546 = 0.01899 0.00259 0.00364 0.00099 N10 3 0.537797 0.035874 -0.083460 11.00000 0.00977 0.00881 = 0.02603 0.00082 -0.00203 0.00028 H10A 2 0.609026 0.029999 -0.053746 11.00000 -1.50000 H10B 2 0.493232 0.007358 -0.104125 11.00000 -1.50000 N11 3 0.266203 0.019059 -0.251179 11.00000 0.01589 0.01247 = 0.03412 0.00191 0.00239 -0.00284 N12 3 0.316433 0.198105 -0.203871 11.00000 0.01290 0.01285 = 0.02179 0.00111 0.00251 0.00088 N13 3 0.726708 0.128796 0.620943 11.00000 0.01845 0.01927 = 0.02016 0.00160 0.00942 0.00430 H11 2 0.684284 0.109395 0.567408 11.00000 -1.50000 H12 2 0.739463 0.161373 0.600146 11.00000 -1.50000 H13 2 0.693740 0.133110 0.664003 11.00000 -1.50000 H14 2 0.789339 0.111295 0.652194 11.00000 -1.50000 C1 1 0.848587 0.009956 0.051159 11.00000 0.01110 0.00929 = 0.00933 -0.00066 0.00324 -0.00062 C2 1 0.827486 -0.046432 0.019766 11.00000 0.00761 0.01279 = 0.01381 -0.00120 0.00350 -0.00058 C3 1 0.916003 -0.083270 0.036697 11.00000 0.01309 0.01154 = 0.01432 -0.00091 0.00582 -0.00271 C4 1 0.718542 -0.065985 -0.030141 11.00000 0.01553 0.00705 = 0.01764 -0.00100 0.00814 0.00360 C5 1 0.999406 0.188919 0.172037 11.00000 0.01098 0.00975 = 0.00896 0.00053 0.00457 -0.00096 C6 1 1.114458 0.178874 0.219987 11.00000 0.00790 0.01306 = 0.01226 -0.00167 0.00183 -0.00218 C7 1 1.189626 0.222186 0.264474 11.00000 0.00906 0.01463 = 0.01718 -0.00101 0.00474 0.00222 C8 1 1.154316 0.123931 0.228255 11.00000 0.00967 0.01863 = 0.01638 -0.00343 0.00210 -0.00508 C9 1 0.644435 0.262247 -0.011542 11.00000 0.00981 0.01085 = 0.01176 -0.00066 0.00352 0.00055 C10 1 0.664222 0.320216 -0.003831 11.00000 0.01221 0.00753 = 0.01420 0.00093 0.00296 0.00168 C11 1 0.578540 0.357359 -0.057894 11.00000 0.01440 0.01113 = 0.01504 -0.00273 0.00440 -0.00135 C12 1 0.769118 0.342496 0.051793 11.00000 0.01680 0.00857 = 0.01176 0.00330 0.00625 0.00385 C13 1 0.505832 0.088493 -0.102929 11.00000 0.00936 0.01150 = 0.00923 -0.00048 0.00398 -0.00006 C14 1 0.394475 0.099834 -0.166783 11.00000 0.00889 0.00840 = 0.01421 0.00056 0.00201 -0.00020 C15 1 0.321880 0.055950 -0.214139 11.00000 0.01122 0.01234 = 0.01644 0.00395 0.00325 0.00338 C16 1 0.352467 0.154327 -0.186422 11.00000 0.00729 0.01416 = 0.01293 -0.00168 0.00216 -0.00368 C17 1 0.880637 0.022124 0.518223 11.00000 0.02693 0.01619 = 0.02314 0.00195 0.01183 0.00782 AFIX 23 H17A 2 0.923643 0.047967 0.494078 11.00000 -1.20000 H17B 2 0.884862 -0.014911 0.490151 11.00000 -1.20000 AFIX 0 C18 1 0.931637 0.019570 0.634813 11.00000 0.03448 0.01941 = 0.02419 0.00470 0.01154 0.00924 AFIX 23 H18A 2 0.887875 -0.005571 0.659388 11.00000 -1.20000 H18B 2 1.006884 0.004287 0.657355 11.00000 -1.20000 AFIX 0 C19 1 1.032969 0.102547 0.689451 11.00000 0.01435 0.03724 = 0.02882 0.00428 0.00562 0.00634 AFIX 23 H19A 2 1.044292 0.100462 0.624091 11.00000 -1.20000 H19B 2 1.097732 0.085988 0.744692 11.00000 -1.20000 AFIX 0 C20 1 1.020847 0.161418 0.714678 11.00000 0.01995 0.03841 = 0.01832 -0.00624 0.00134 -0.00734 AFIX 23 H20A 2 0.999621 0.163361 0.774685 11.00000 -1.20000 H20B 2 1.091564 0.181087 0.732420 11.00000 -1.20000 AFIX 0 C21 1 0.927499 0.243689 0.643836 11.00000 0.05252 0.01953 = 0.03786 -0.00352 0.00962 -0.01069 AFIX 23 H21A 2 0.997318 0.263155 0.655798 11.00000 -1.20000 H21B 2 0.909264 0.249041 0.705043 11.00000 -1.20000 AFIX 0 C22 1 0.838311 0.266137 0.550783 11.00000 0.06392 0.01981 = 0.04249 0.00891 0.01389 -0.00254 AFIX 23 H22A 2 0.832588 0.306624 0.557409 11.00000 -1.20000 H22B 2 0.854256 0.258602 0.488922 11.00000 -1.20000 AFIX 0 C23 1 0.648255 0.262794 0.457103 11.00000 0.06405 0.02694 = 0.02873 0.00910 0.00947 0.02754 AFIX 23 H23B 2 0.659688 0.257353 0.392336 11.00000 -1.20000 H23A 2 0.642850 0.302961 0.467579 11.00000 -1.20000 AFIX 0 C24 1 0.545538 0.234926 0.449856 11.00000 0.05143 0.07022 = 0.02756 0.01142 0.01882 0.04789 AFIX 23 H24A 2 0.541836 0.233724 0.518669 11.00000 -1.20000 H24B 2 0.481144 0.255846 0.402857 11.00000 -1.20000 AFIX 0 C25 1 0.452288 0.148241 0.411223 11.00000 0.01816 0.10328 = 0.07550 0.05734 0.02794 0.02772 AFIX 23 H25A 2 0.382837 0.165579 0.364621 11.00000 -1.20000 H25B 2 0.452267 0.147112 0.481456 11.00000 -1.20000 AFIX 0 C26 1 0.460551 0.090866 0.375391 11.00000 0.01082 0.08736 = 0.04997 0.04039 -0.00656 -0.01346 AFIX 23 H26A 2 0.394650 0.069227 0.369118 11.00000 -1.20000 H26B 2 0.465541 0.091973 0.307102 11.00000 -1.20000 AFIX 0 C27 1 0.580982 0.014261 0.414944 11.00000 0.03766 0.04859 = 0.03361 -0.01271 0.01583 -0.02724 AFIX 23 H27A 2 0.576604 0.017375 0.343385 11.00000 -1.20000 H27B 2 0.527770 -0.014138 0.416631 11.00000 -1.20000 AFIX 0 C28 1 0.694024 -0.001496 0.485323 11.00000 0.04171 0.01611 = 0.04360 -0.00655 0.02393 -0.01227 AFIX 23 H28A 2 0.698393 -0.004210 0.556929 11.00000 -1.20000 H15B 2 0.713433 -0.037904 0.465110 11.00000 -1.20000 PART 2 AFIX 0 O16B 4 0.772143 0.036796 0.785718 -21.00000 0.11849 0.02137 = 0.04569 -0.00538 0.05461 -0.00242 HKLF 4 END ; # start Validation Reply Form _vrf_PLAT213_nh4er ; PROBLEM: Atom C25 has ADP max/min Ratio ..... 4.3 prola RESPONSE: Disorder of crown ether could not be modelled. ; _vrf_PLAT420_nh4er ; PROBLEM: D-H Without Acceptor >O16B - H16 ... ? Check RESPONSE: No acceptor for this group. See manuscript. ; _database_code_depnum_ccdc_archive 'CCDC 962329' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_KGd _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '[Gd(cdm)4(H2O)4][K(18c6)(H2O)2].H2O' _chemical_melting_point ? _chemical_formula_moiety ; C16 H16 Gd N12 O8, C12 H28 K O8, H2 O ; _chemical_formula_sum 'C28 H46 Gd K N12 O17' _chemical_formula_weight 1019.12 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.3165(4) _cell_length_b 24.1680(6) _cell_length_c 14.0333(4) _cell_angle_alpha 90.00 _cell_angle_beta 112.917(4) _cell_angle_gamma 90.00 _cell_volume 4159.9(2) _cell_formula_units_Z 4 _cell_measurement_temperature 123.1(4) _cell_measurement_reflns_used 8873 _cell_measurement_theta_min 2.2947 _cell_measurement_theta_max 30.9226 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.627 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2068 _exptl_absorpt_coefficient_mu 1.778 _exptl_absorpt_correction_T_min 0.41863 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123.1(4) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.3389 _diffrn_reflns_number 25304 _diffrn_reflns_av_R_equivalents 0.0262 _diffrn_reflns_av_sigmaI/netI 0.0403 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 31.01 _reflns_number_total 11634 _reflns_number_gt 9790 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0167P)^2^+4.7884P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11634 _refine_ls_number_parameters 608 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0398 _refine_ls_R_factor_gt 0.0292 _refine_ls_wR_factor_ref 0.0644 _refine_ls_wR_factor_gt 0.0593 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.043 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Gd1 Gd 0.745510(8) 0.133718(4) 0.077841(8) 0.01101(3) Uani 1 1 d . . . O1 O 0.77054(12) 0.04317(7) 0.02307(13) 0.0165(3) Uani 1 1 d . . . O2 O 0.93344(12) 0.14819(7) 0.13791(12) 0.0155(3) Uani 1 1 d . . . O3 O 0.72037(12) 0.22868(7) 0.03533(13) 0.0164(3) Uani 1 1 d . . . O4 O 0.57421(12) 0.12651(7) -0.06861(12) 0.0160(3) Uani 1 1 d . . . O5 O 0.79199(13) 0.14546(7) -0.07573(13) 0.0175(3) Uani 1 1 d D . . H1 H 0.8580(7) 0.1381(12) -0.061(2) 0.026 Uiso 1 1 d D . . H2 H 0.781(2) 0.1759(6) -0.107(2) 0.026 Uiso 1 1 d D . . O6 O 0.77447(18) 0.18873(7) 0.23229(15) 0.0266(4) Uani 1 1 d D . . H3 H 0.762(3) 0.1732(12) 0.2800(17) 0.040 Uiso 1 1 d D . . H4 H 0.771(3) 0.2232(2) 0.238(3) 0.040 Uiso 1 1 d D . . O7 O 0.60282(13) 0.10481(9) 0.13689(14) 0.0271(4) Uani 1 1 d D . . H5 H 0.623(3) 0.1121(14) 0.2001(6) 0.041 Uiso 1 1 d D . . H6 H 0.5344(2) 0.1048(14) 0.109(2) 0.041 Uiso 1 1 d D . . O8 O 0.82450(13) 0.07878(7) 0.23005(13) 0.0166(3) Uani 1 1 d D . . H7 H 0.808(2) 0.0464(4) 0.240(2) 0.025 Uiso 1 1 d D . . H8 H 0.8836(12) 0.0867(12) 0.2789(15) 0.025 Uiso 1 1 d D . . O9 O 0.69017(15) 0.12739(8) 0.34571(14) 0.0239(4) Uani 1 1 d D . . H9 H 0.721(2) 0.1025(9) 0.3889(19) 0.036 Uiso 1 1 d D . . H10 H 0.6420(18) 0.1398(12) 0.365(2) 0.036 Uiso 1 1 d D . . O10 O 0.77284(14) 0.04092(8) 0.48838(14) 0.0257(4) Uani 1 1 d . A . O11 O 0.94369(15) 0.07389(8) 0.68499(15) 0.0284(4) Uani 1 1 d . A . O12 O 0.93150(18) 0.18582(9) 0.63307(19) 0.0441(6) Uani 1 1 d . A . O13 O 0.7290(2) 0.23498(10) 0.53882(17) 0.0480(6) Uani 1 1 d . A . O14 O 0.54126(18) 0.17455(12) 0.41060(19) 0.0523(7) Uani 1 1 d . A . O15 O 0.55947(16) 0.06267(11) 0.45340(17) 0.0435(6) Uani 1 1 d . A . O16A O 0.744(2) 0.0379(5) 0.7676(8) 0.029(7) Uani 0.32(13) 1 d PD A 1 H15 H 0.769(3) 0.0055(3) 0.778(3) 0.043 Uiso 1 1 d D . . H16 H 0.745(2) 0.0483(14) 0.8248(15) 0.043 Uiso 1 1 d D . . O17 O 0.58143(14) 0.14663(8) 0.70967(15) 0.0258(4) Uani 1 1 d D A . H17 H 0.605(3) 0.1371(13) 0.7721(7) 0.039 Uiso 1 1 d D . . H18 H 0.5164(8) 0.1358(13) 0.684(2) 0.039 Uiso 1 1 d D . . N1 N 0.95045(16) 0.02344(9) 0.10192(17) 0.0187(4) Uani 1 1 d D . . H1A H 0.963(2) 0.0588(3) 0.117(2) 0.028 Uiso 1 1 d D . . H1B H 1.0027(16) -0.0015(9) 0.121(2) 0.028 Uiso 1 1 d D . . N2 N 0.98957(16) -0.11350(9) 0.04968(17) 0.0215(4) Uani 1 1 d . . . N3 N 0.62965(16) -0.08361(9) -0.07063(18) 0.0236(5) Uani 1 1 d . . . N4 N 0.96548(16) 0.24007(8) 0.16400(17) 0.0188(4) Uani 1 1 d D . . H4A H 0.8952(5) 0.2456(12) 0.1298(19) 0.028 Uiso 1 1 d D . . H4B H 1.0088(18) 0.2689(7) 0.185(2) 0.028 Uiso 1 1 d D . . N5 N 1.24789(17) 0.25728(10) 0.29907(19) 0.0270(5) Uani 1 1 d . . . N6 N 1.18505(17) 0.07724(10) 0.23669(18) 0.0257(5) Uani 1 1 d . . . N7 N 0.54534(17) 0.24504(9) -0.0701(2) 0.0273(5) Uani 1 1 d D . . H7A H 0.537(3) 0.2090(2) -0.079(3) 0.041 Uiso 1 1 d D . . H7B H 0.4952(19) 0.2675(11) -0.111(2) 0.041 Uiso 1 1 d D . . N8 N 0.50922(17) 0.38772(9) -0.10269(17) 0.0254(5) Uani 1 1 d . . . N9 N 0.85421(17) 0.36206(9) 0.09456(17) 0.0244(5) Uani 1 1 d . . . N10 N 0.53591(16) 0.03521(9) -0.09090(18) 0.0227(5) Uani 1 1 d D . . H10A H 0.6061(6) 0.0291(13) -0.058(2) 0.034 Uiso 1 1 d D . . H10B H 0.4907(19) 0.0070(8) -0.111(2) 0.034 Uiso 1 1 d D . . N11 N 0.26411(17) 0.02038(9) -0.25753(19) 0.0290(5) Uani 1 1 d . . . N12 N 0.31712(16) 0.19858(9) -0.20184(17) 0.0233(5) Uani 1 1 d . . . K1 K 0.73882(5) 0.12664(3) 0.62853(6) 0.03393(15) Uani 1 1 d . . . C1 C 0.84761(17) 0.00775(9) 0.04804(17) 0.0136(4) Uani 1 1 d . . . C2 C 0.82680(18) -0.04919(9) 0.01723(18) 0.0146(4) Uani 1 1 d . . . C3 C 0.91457(18) -0.08580(10) 0.03401(18) 0.0155(4) Uani 1 1 d . . . C4 C 0.71807(19) -0.06810(9) -0.03220(18) 0.0163(5) Uani 1 1 d . . . C5 C 1.00063(17) 0.18764(10) 0.17202(17) 0.0138(4) Uani 1 1 d . . . C6 C 1.11559(18) 0.17722(10) 0.22032(18) 0.0160(4) Uani 1 1 d . . . C7 C 1.19000(18) 0.22068(11) 0.26376(19) 0.0183(5) Uani 1 1 d . . . C8 C 1.15389(18) 0.12224(11) 0.22956(18) 0.0178(5) Uani 1 1 d . . . C9 C 0.64564(18) 0.26318(9) -0.01208(17) 0.0147(4) Uani 1 1 d . . . C10 C 0.66491(18) 0.32132(9) -0.00484(18) 0.0153(4) Uani 1 1 d . . . C11 C 0.58052(19) 0.35870(10) -0.05847(18) 0.0172(5) Uani 1 1 d . . . C12 C 0.76946(19) 0.34298(10) 0.05037(18) 0.0161(4) Uani 1 1 d . . . C13 C 0.50434(17) 0.08801(10) -0.10728(17) 0.0137(4) Uani 1 1 d . . . C14 C 0.39305(17) 0.09994(9) -0.16937(17) 0.0144(4) Uani 1 1 d . . . C15 C 0.32044(18) 0.05685(10) -0.21800(19) 0.0181(5) Uani 1 1 d . . . C16 C 0.35302(17) 0.15467(10) -0.18629(18) 0.0158(4) Uani 1 1 d . . . C17 C 0.8845(2) 0.02423(11) 0.5223(2) 0.0250(5) Uani 1 1 d . . . H17A H 0.9241 0.0509 0.4960 0.030 Uiso 1 1 calc R A . H17B H 0.8882 -0.0125 0.4926 0.030 Uiso 1 1 calc R . . C18 C 0.9398(2) 0.02118(12) 0.6386(2) 0.0284(6) Uani 1 1 d . A . H18A H 0.8997 -0.0051 0.6651 0.034 Uiso 1 1 calc R . . H18B H 1.0149 0.0070 0.6581 0.034 Uiso 1 1 calc R . . C19 C 1.0358(2) 0.10569(14) 0.6916(3) 0.0369(7) Uani 1 1 d . . . H19A H 1.0450 0.1040 0.6249 0.044 Uiso 1 1 calc R A . H19B H 1.1023 0.0903 0.7461 0.044 Uiso 1 1 calc R . . C20 C 1.0208(2) 0.16379(14) 0.7161(2) 0.0371(7) Uani 1 1 d . A . H20A H 1.0070 0.1655 0.7804 0.045 Uiso 1 1 calc R . . H20B H 1.0874 0.1855 0.7266 0.045 Uiso 1 1 calc R . . C21 C 0.9182(3) 0.24299(15) 0.6418(3) 0.0576(10) Uani 1 1 d . . . H21A H 0.9854 0.2627 0.6476 0.069 Uiso 1 1 calc R A . H21B H 0.9041 0.2508 0.7048 0.069 Uiso 1 1 calc R . . C22 C 0.8257(4) 0.26217(15) 0.5495(3) 0.0621(12) Uani 1 1 d . A . H22A H 0.8162 0.3025 0.5549 0.075 Uiso 1 1 calc R . . H22B H 0.8416 0.2554 0.4872 0.075 Uiso 1 1 calc R . . C23 C 0.6374(4) 0.25774(16) 0.4581(3) 0.0726(15) Uani 1 1 d . . . H23B H 0.6479 0.2554 0.3922 0.087 Uiso 1 1 calc R A . H23A H 0.6298 0.2973 0.4727 0.087 Uiso 1 1 calc R . . C24 C 0.5375(4) 0.2277(2) 0.4482(3) 0.0768(17) Uani 1 1 d . A . H24A H 0.5321 0.2253 0.5165 0.092 Uiso 1 1 calc R . . H24B H 0.4726 0.2476 0.4002 0.092 Uiso 1 1 calc R . . C25 C 0.4499(3) 0.1415(2) 0.4048(4) 0.0869(19) Uani 1 1 d . . . H25A H 0.3821 0.1573 0.3527 0.104 Uiso 1 1 calc R A . H25B H 0.4432 0.1415 0.4727 0.104 Uiso 1 1 calc R . . C26 C 0.4649(3) 0.0846(2) 0.3758(3) 0.0743(16) Uani 1 1 d . A . H26A H 0.4007 0.0618 0.3690 0.089 Uiso 1 1 calc R . . H26B H 0.4727 0.0845 0.3084 0.089 Uiso 1 1 calc R . . C27 C 0.5894(3) 0.01153(16) 0.4231(3) 0.0434(8) Uani 1 1 d . . . H27A H 0.5862 0.0141 0.3516 0.052 Uiso 1 1 calc R A . H27B H 0.5386 -0.0179 0.4252 0.052 Uiso 1 1 calc R . . C28 C 0.7024(2) -0.00183(13) 0.4959(3) 0.0361(7) Uani 1 1 d . A . H28A H 0.7058 -0.0041 0.5676 0.043 Uiso 1 1 calc R . . H15B H 0.7252 -0.0380 0.4777 0.043 Uiso 1 1 calc R . . O16B O 0.764(4) 0.0402(3) 0.777(2) 0.061(3) Uani 0.68(13) 1 d PD A 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 Gd1 0.00934(5) 0.00868(5) 0.01293(5) -0.00040(4) 0.00208(4) 0.00021(4) O1 0.0132(7) 0.0124(8) 0.0203(8) -0.0017(7) 0.0024(6) 0.0031(6) O2 0.0119(7) 0.0149(8) 0.0172(8) -0.0024(6) 0.0030(6) -0.0023(6) O3 0.0142(7) 0.0110(8) 0.0204(8) 0.0009(7) 0.0028(6) 0.0019(7) O4 0.0121(7) 0.0123(8) 0.0186(8) -0.0011(6) 0.0006(6) -0.0019(6) O5 0.0150(7) 0.0201(9) 0.0165(8) 0.0038(7) 0.0052(6) 0.0044(7) O6 0.0522(12) 0.0116(8) 0.0236(10) -0.0026(7) 0.0228(9) -0.0047(9) O7 0.0122(7) 0.0494(13) 0.0182(9) -0.0013(9) 0.0042(7) -0.0049(9) O8 0.0145(7) 0.0128(8) 0.0172(8) 0.0018(7) 0.0003(6) -0.0042(7) O9 0.0253(9) 0.0274(11) 0.0218(9) 0.0042(8) 0.0122(8) 0.0030(8) O10 0.0246(9) 0.0211(10) 0.0307(10) 0.0040(8) 0.0098(8) -0.0024(8) O11 0.0243(9) 0.0292(11) 0.0325(11) -0.0024(9) 0.0119(8) 0.0023(8) O12 0.0364(12) 0.0307(12) 0.0584(15) 0.0033(11) 0.0112(11) -0.0041(10) O13 0.0641(16) 0.0446(14) 0.0293(12) 0.0101(10) 0.0119(11) 0.0247(13) O14 0.0367(12) 0.0751(19) 0.0533(15) 0.0091(14) 0.0265(11) 0.0222(13) O15 0.0212(9) 0.0690(17) 0.0371(12) 0.0182(12) 0.0079(9) -0.0006(11) O16A 0.037(16) 0.015(7) 0.038(8) 0.009(6) 0.018(9) 0.009(4) O17 0.0175(8) 0.0328(11) 0.0244(10) 0.0034(8) 0.0053(7) -0.0015(8) N1 0.0129(9) 0.0115(10) 0.0275(11) -0.0019(9) 0.0034(8) 0.0006(8) N2 0.0184(10) 0.0182(11) 0.0289(12) 0.0003(9) 0.0103(9) 0.0028(9) N3 0.0170(10) 0.0169(11) 0.0336(12) -0.0051(9) 0.0062(9) -0.0004(9) N4 0.0122(9) 0.0114(10) 0.0286(11) -0.0014(8) 0.0032(8) -0.0028(8) N5 0.0143(9) 0.0243(12) 0.0380(13) -0.0125(10) 0.0054(9) -0.0021(9) N6 0.0187(10) 0.0213(12) 0.0344(13) -0.0018(10) 0.0073(9) 0.0024(9) N7 0.0161(10) 0.0140(11) 0.0394(14) -0.0011(10) -0.0029(9) 0.0010(9) N8 0.0238(11) 0.0181(11) 0.0261(12) -0.0021(9) 0.0006(9) 0.0066(9) N9 0.0206(10) 0.0210(11) 0.0276(11) 0.0012(9) 0.0051(9) -0.0005(9) N10 0.0139(9) 0.0106(10) 0.0349(13) -0.0003(9) -0.0001(9) 0.0010(8) N11 0.0193(10) 0.0182(11) 0.0399(14) 0.0031(10) 0.0013(10) -0.0043(9) N12 0.0173(10) 0.0187(11) 0.0283(12) 0.0003(9) 0.0030(9) 0.0014(9) K1 0.0267(3) 0.0320(3) 0.0500(4) 0.0082(3) 0.0225(3) 0.0074(3) C1 0.0150(10) 0.0127(11) 0.0137(10) 0.0014(8) 0.0062(8) 0.0004(9) C2 0.0137(10) 0.0097(10) 0.0192(11) -0.0005(9) 0.0052(8) 0.0012(9) C3 0.0163(10) 0.0118(11) 0.0189(11) -0.0012(9) 0.0073(9) -0.0033(9) C4 0.0181(11) 0.0094(11) 0.0219(12) 0.0003(9) 0.0085(9) 0.0026(9) C5 0.0147(10) 0.0153(11) 0.0112(10) 0.0005(8) 0.0046(8) -0.0005(9) C6 0.0125(10) 0.0159(11) 0.0179(11) -0.0009(9) 0.0039(8) -0.0003(9) C7 0.0119(10) 0.0207(13) 0.0209(12) -0.0028(10) 0.0049(9) 0.0026(10) C8 0.0116(10) 0.0234(13) 0.0162(11) -0.0029(9) 0.0028(8) -0.0018(10) C9 0.0136(10) 0.0123(11) 0.0162(11) -0.0006(9) 0.0035(8) 0.0010(9) C10 0.0135(10) 0.0111(11) 0.0180(11) -0.0003(9) 0.0024(8) 0.0023(9) C11 0.0177(10) 0.0142(11) 0.0164(11) -0.0047(9) 0.0029(9) -0.0013(10) C12 0.0183(11) 0.0129(11) 0.0158(11) 0.0014(9) 0.0052(9) 0.0028(9) C13 0.0139(9) 0.0150(11) 0.0116(10) 0.0009(8) 0.0045(8) 0.0006(9) C14 0.0127(9) 0.0107(10) 0.0175(11) 0.0012(9) 0.0033(8) -0.0032(9) C15 0.0130(10) 0.0150(11) 0.0234(12) 0.0066(10) 0.0038(9) 0.0015(9) C16 0.0100(9) 0.0167(12) 0.0171(11) -0.0012(9) 0.0015(8) -0.0029(9) C17 0.0272(13) 0.0209(13) 0.0262(13) 0.0036(11) 0.0098(11) 0.0058(11) C18 0.0332(14) 0.0234(14) 0.0280(14) 0.0056(11) 0.0113(12) 0.0081(12) C19 0.0198(12) 0.0451(19) 0.0455(18) 0.0006(15) 0.0123(12) 0.0014(13) C20 0.0319(15) 0.0447(19) 0.0297(15) -0.0063(14) 0.0064(12) -0.0127(15) C21 0.068(3) 0.033(2) 0.062(3) -0.0001(18) 0.016(2) -0.0121(19) C22 0.097(3) 0.0277(18) 0.052(2) 0.0065(17) 0.018(2) 0.006(2) C23 0.096(3) 0.041(2) 0.048(2) -0.0031(18) -0.008(2) 0.050(2) C24 0.070(3) 0.117(4) 0.035(2) 0.000(2) 0.0110(19) 0.069(3) C25 0.0314(19) 0.141(5) 0.098(4) 0.077(4) 0.037(2) 0.038(3) C26 0.0178(15) 0.110(4) 0.075(3) 0.054(3) -0.0032(16) -0.010(2) C27 0.0360(16) 0.059(2) 0.0329(17) -0.0028(16) 0.0111(13) -0.0217(17) C28 0.0400(16) 0.0274(16) 0.0429(18) 0.0016(14) 0.0183(14) -0.0101(14) O16B 0.123(9) 0.028(4) 0.060(4) -0.003(3) 0.065(5) 0.000(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Gd1 O2 2.3352(15) . ? Gd1 O3 2.3622(16) . ? Gd1 O8 2.3837(16) . ? Gd1 O1 2.3855(16) . ? Gd1 O4 2.4097(15) . ? Gd1 O6 2.4419(18) . ? Gd1 O7 2.4519(17) . ? Gd1 O5 2.4793(17) . ? O1 C1 1.276(3) . ? O2 C5 1.267(3) . ? O3 C9 1.270(3) . ? O4 C13 1.278(3) . ? O5 H1 0.8400(10) . ? O5 H2 0.8400(10) . ? O6 H3 0.8399(10) . ? O6 H4 0.8399(10) . ? O7 H5 0.8400(10) . ? O7 H6 0.8399(10) . ? O8 H7 0.8399(10) . ? O8 H8 0.8399(10) . ? O9 H9 0.8401(10) . ? O9 H10 0.8400(10) . ? O10 C28 1.427(3) . ? O10 C17 1.432(3) . ? O10 K1 3.010(2) . ? O11 C19 1.420(3) . ? O11 C18 1.422(3) . ? O11 K1 2.8307(19) . ? O12 C21 1.404(4) . ? O12 C20 1.406(4) . ? O12 K1 2.917(2) . ? O13 C22 1.401(5) . ? O13 C23 1.413(4) . ? O13 K1 2.886(3) . ? O14 C24 1.397(5) . ? O14 C25 1.431(5) . ? O14 K1 3.369(3) . ? O15 C26 1.409(4) . ? O15 C27 1.414(4) . ? O15 K1 3.092(2) . ? O16A K1 2.881(14) . ? O16A H15 0.8399(10) . ? O16A H16 0.8400(10) . ? O17 K1 2.790(2) . ? O17 H17 0.8399(10) . ? O17 H18 0.8400(10) . ? N1 C1 1.336(3) . ? N1 H1A 0.8799(10) . ? N1 H1B 0.8799(10) . ? N2 C3 1.150(3) . ? N3 C4 1.150(3) . ? N4 C5 1.340(3) . ? N4 H4A 0.8800(10) . ? N4 H4B 0.8800(10) . ? N5 C7 1.151(3) . ? N6 C8 1.154(3) . ? N7 C9 1.339(3) . ? N7 H7A 0.8799(10) . ? N7 H7B 0.8799(10) . ? N8 C11 1.149(3) . ? N9 C12 1.152(3) . ? N10 C13 1.335(3) . ? N10 H10A 0.8800(10) . ? N10 H10B 0.8800(10) . ? N11 C15 1.150(3) . ? N12 C16 1.149(3) . ? K1 O16B 2.872(8) . ? C1 C2 1.437(3) . ? C2 C3 1.411(3) . ? C2 C4 1.416(3) . ? C5 C6 1.435(3) . ? C6 C7 1.409(3) . ? C6 C8 1.411(3) . ? C9 C10 1.425(3) . ? C10 C12 1.404(3) . ? C10 C11 1.409(3) . ? C13 C14 1.426(3) . ? C14 C15 1.404(3) . ? C14 C16 1.411(3) . ? C17 C18 1.509(4) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.478(5) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.472(5) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.474(7) . ? C23 H23B 0.9900 . ? C23 H23A 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.470(7) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.488(4) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H15B 0.9900 . ? O16B H15 0.8400(10) . ? O16B H16 0.8399(10) . ? 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 O2 Gd1 O3 88.41(5) . . ? O2 Gd1 O8 73.92(6) . . ? O3 Gd1 O8 137.49(6) . . ? O2 Gd1 O1 89.38(5) . . ? O3 Gd1 O1 146.49(6) . . ? O8 Gd1 O1 73.11(6) . . ? O2 Gd1 O4 147.59(6) . . ? O3 Gd1 O4 82.00(5) . . ? O8 Gd1 O4 131.67(5) . . ? O1 Gd1 O4 82.16(5) . . ? O2 Gd1 O6 79.71(6) . . ? O3 Gd1 O6 69.70(6) . . ? O8 Gd1 O6 69.26(6) . . ? O1 Gd1 O6 142.36(6) . . ? O4 Gd1 O6 124.49(6) . . ? O2 Gd1 O7 141.56(6) . . ? O3 Gd1 O7 108.06(6) . . ? O8 Gd1 O7 70.61(6) . . ? O1 Gd1 O7 94.09(6) . . ? O4 Gd1 O7 70.54(6) . . ? O6 Gd1 O7 74.37(7) . . ? O2 Gd1 O5 72.63(6) . . ? O3 Gd1 O5 74.22(6) . . ? O8 Gd1 O5 132.09(6) . . ? O1 Gd1 O5 73.23(6) . . ? O4 Gd1 O5 74.97(5) . . ? O6 Gd1 O5 134.64(6) . . ? O7 Gd1 O5 144.59(6) . . ? C1 O1 Gd1 136.48(14) . . ? C5 O2 Gd1 138.50(15) . . ? C9 O3 Gd1 140.84(15) . . ? C13 O4 Gd1 134.88(14) . . ? Gd1 O5 H1 111(2) . . ? Gd1 O5 H2 120(2) . . ? H1 O5 H2 105(3) . . ? Gd1 O6 H3 117(2) . . ? Gd1 O6 H4 129(2) . . ? H3 O6 H4 109(3) . . ? Gd1 O7 H5 109(2) . . ? Gd1 O7 H6 133(2) . . ? H5 O7 H6 110(3) . . ? Gd1 O8 H7 128(2) . . ? Gd1 O8 H8 123(2) . . ? H7 O8 H8 108(3) . . ? H9 O9 H10 105(3) . . ? C28 O10 C17 113.5(2) . . ? C28 O10 K1 100.34(16) . . ? C17 O10 K1 112.22(15) . . ? C19 O11 C18 113.0(2) . . ? C19 O11 K1 119.25(17) . . ? C18 O11 K1 114.56(15) . . ? C21 O12 C20 113.3(3) . . ? C21 O12 K1 110.1(2) . . ? C20 O12 K1 106.57(18) . . ? C22 O13 C23 112.0(3) . . ? C22 O13 K1 119.7(2) . . ? C23 O13 K1 125.5(3) . . ? C24 O14 C25 112.3(4) . . ? C24 O14 K1 95.9(2) . . ? C25 O14 K1 101.9(2) . . ? C26 O15 C27 111.6(3) . . ? C26 O15 K1 127.4(3) . . ? C27 O15 K1 117.07(16) . . ? K1 O16A H15 136(3) . . ? K1 O16A H16 114(3) . . ? H15 O16A H16 105(3) . . ? K1 O17 H17 110(2) . . ? K1 O17 H18 126(2) . . ? H17 O17 H18 105(3) . . ? C1 N1 H1A 118.2(19) . . ? C1 N1 H1B 119.5(19) . . ? H1A N1 H1B 122(3) . . ? C5 N4 H4A 117(2) . . ? C5 N4 H4B 124.0(19) . . ? H4A N4 H4B 119(3) . . ? C9 N7 H7A 117(2) . . ? C9 N7 H7B 121(2) . . ? H7A N7 H7B 120(3) . . ? C13 N10 H10A 117(2) . . ? C13 N10 H10B 124(2) . . ? H10A N10 H10B 119(3) . . ? O17 K1 O11 139.39(6) . . ? O17 K1 O16B 74.2(6) . . ? O11 K1 O16B 68.9(8) . . ? O17 K1 O16A 71.2(3) . . ? O11 K1 O16A 73.0(4) . . ? O16B K1 O16A 5.1(9) . . ? O17 K1 O13 96.16(7) . . ? O11 K1 O13 113.94(7) . . ? O16B K1 O13 161.5(4) . . ? O16A K1 O13 162.86(15) . . ? O17 K1 O12 134.47(7) . . ? O11 K1 O12 58.06(6) . . ? O16B K1 O12 119.0(10) . . ? O16A K1 O12 124.1(5) . . ? O13 K1 O12 56.95(7) . . ? O17 K1 O10 135.57(6) . . ? O11 K1 O10 59.94(5) . . ? O16B K1 O10 88.07(12) . . ? O16A K1 O10 87.69(14) . . ? O13 K1 O10 109.40(6) . . ? O12 K1 O10 89.82(6) . . ? O17 K1 O15 86.59(6) . . ? O11 K1 O15 111.05(6) . . ? O16B K1 O15 92.8(8) . . ? O16A K1 O15 88.5(4) . . ? O13 K1 O15 102.54(7) . . ? O12 K1 O15 131.54(7) . . ? O10 K1 O15 53.33(6) . . ? O17 K1 O14 82.29(6) . . ? O11 K1 O14 137.37(6) . . ? O16B K1 O14 137.5(10) . . ? O16A K1 O14 132.5(5) . . ? O13 K1 O14 53.52(7) . . ? O12 K1 O14 102.75(7) . . ? O10 K1 O14 84.63(6) . . ? O15 K1 O14 50.35(7) . . ? O1 C1 N1 120.2(2) . . ? O1 C1 C2 121.3(2) . . ? N1 C1 C2 118.5(2) . . ? C3 C2 C4 120.1(2) . . ? C3 C2 C1 120.0(2) . . ? C4 C2 C1 119.8(2) . . ? N2 C3 C2 176.6(3) . . ? N3 C4 C2 178.8(3) . . ? O2 C5 N4 120.5(2) . . ? O2 C5 C6 120.9(2) . . ? N4 C5 C6 118.6(2) . . ? C7 C6 C8 119.6(2) . . ? C7 C6 C5 121.0(2) . . ? C8 C6 C5 119.3(2) . . ? N5 C7 C6 177.7(2) . . ? N6 C8 C6 179.7(3) . . ? O3 C9 N7 119.8(2) . . ? O3 C9 C10 121.8(2) . . ? N7 C9 C10 118.4(2) . . ? C12 C10 C11 118.0(2) . . ? C12 C10 C9 121.3(2) . . ? C11 C10 C9 120.7(2) . . ? N8 C11 C10 177.7(3) . . ? N9 C12 C10 178.2(3) . . ? O4 C13 N10 119.6(2) . . ? O4 C13 C14 121.6(2) . . ? N10 C13 C14 118.8(2) . . ? C15 C14 C16 118.03(19) . . ? C15 C14 C13 120.1(2) . . ? C16 C14 C13 121.8(2) . . ? N11 C15 C14 177.5(3) . . ? N12 C16 C14 177.8(2) . . ? O10 C17 C18 112.3(2) . . ? O10 C17 H17A 109.2 . . ? C18 C17 H17A 109.2 . . ? O10 C17 H17B 109.2 . . ? C18 C17 H17B 109.2 . . ? H17A C17 H17B 107.9 . . ? O11 C18 C17 111.5(2) . . ? O11 C18 H18A 109.3 . . ? C17 C18 H18A 109.3 . . ? O11 C18 H18B 109.3 . . ? C17 C18 H18B 109.3 . . ? H18A C18 H18B 108.0 . . ? O11 C19 C20 109.7(2) . . ? O11 C19 H19A 109.7 . . ? C20 C19 H19A 109.7 . . ? O11 C19 H19B 109.7 . . ? C20 C19 H19B 109.7 . . ? H19A C19 H19B 108.2 . . ? O12 C20 C19 108.3(2) . . ? O12 C20 H20A 110.0 . . ? C19 C20 H20A 110.0 . . ? O12 C20 H20B 110.0 . . ? C19 C20 H20B 110.0 . . ? H20A C20 H20B 108.4 . . ? O12 C21 C22 108.9(3) . . ? O12 C21 H21A 109.9 . . ? C22 C21 H21A 109.9 . . ? O12 C21 H21B 109.9 . . ? C22 C21 H21B 109.9 . . ? H21A C21 H21B 108.3 . . ? O13 C22 C21 111.4(3) . . ? O13 C22 H22A 109.3 . . ? C21 C22 H22A 109.3 . . ? O13 C22 H22B 109.3 . . ? C21 C22 H22B 109.3 . . ? H22A C22 H22B 108.0 . . ? O13 C23 C24 110.4(4) . . ? O13 C23 H23B 109.6 . . ? C24 C23 H23B 109.6 . . ? O13 C23 H23A 109.6 . . ? C24 C23 H23A 109.6 . . ? H23B C23 H23A 108.1 . . ? O14 C24 C23 109.0(3) . . ? O14 C24 H24A 109.9 . . ? C23 C24 H24A 109.9 . . ? O14 C24 H24B 109.9 . . ? C23 C24 H24B 109.9 . . ? H24A C24 H24B 108.3 . . ? O14 C25 C26 109.5(3) . . ? O14 C25 H25A 109.8 . . ? C26 C25 H25A 109.8 . . ? O14 C25 H25B 109.8 . . ? C26 C25 H25B 109.8 . . ? H25A C25 H25B 108.2 . . ? O15 C26 C25 108.3(4) . . ? O15 C26 H26A 110.0 . . ? C25 C26 H26A 110.0 . . ? O15 C26 H26B 110.0 . . ? C25 C26 H26B 110.0 . . ? H26A C26 H26B 108.4 . . ? O15 C27 C28 108.1(3) . . ? O15 C27 H27A 110.1 . . ? C28 C27 H27A 110.1 . . ? O15 C27 H27B 110.1 . . ? C28 C27 H27B 110.1 . . ? H27A C27 H27B 108.4 . . ? O10 C28 C27 108.1(3) . . ? O10 C28 H28A 110.1 . . ? C27 C28 H28A 110.1 . . ? O10 C28 H15B 110.1 . . ? C27 C28 H15B 110.1 . . ? H28A C28 H15B 108.4 . . ? K1 O16B H15 137(3) . . ? K1 O16B H16 115(3) . . ? H15 O16B H16 105(3) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O5 H1 N2 0.8400(10) 2.061(6) 2.892(3) 170(3) 3_755 O5 H2 N5 0.8400(10) 2.021(5) 2.855(3) 172(3) 4_565 O6 H3 O9 0.8399(10) 1.916(12) 2.717(3) 159(3) . O6 H4 N12 0.8399(10) 2.064(13) 2.861(3) 158(3) 4_666 O7 H5 O9 0.8400(10) 1.920(5) 2.754(3) 172(3) . O7 H6 N3 0.8399(10) 2.100(11) 2.910(3) 162(3) 3_655 O8 H7 N11 0.8399(10) 1.940(7) 2.764(3) 166(3) 3_655 O8 H8 N8 0.8399(10) 1.944(5) 2.778(3) 172(3) 4_666 O9 H9 O10 0.8401(10) 1.972(5) 2.806(3) 171(3) . O9 H10 O14 0.8400(10) 1.895(4) 2.733(3) 174(3) . O17 H17 O4 0.8399(10) 2.437(17) 3.187(3) 149(3) 1_556 O17 H17 O5 0.8399(10) 2.58(2) 3.218(2) 134(3) 1_556 O17 H18 N9 0.8400(10) 2.033(13) 2.829(3) 158(3) 4_566 N1 H1A O2 0.8799(10) 2.238(10) 3.080(3) 160(3) . N4 H4A O3 0.8800(10) 2.223(10) 3.066(2) 160(3) . N4 H4B O17 0.8800(10) 2.227(8) 3.086(3) 165(3) 4_665 N7 H7A O4 0.8799(10) 2.046(11) 2.889(3) 160(3) . N10 H10A O1 0.8800(10) 2.064(11) 2.910(2) 161(3) . _diffrn_measured_fraction_theta_max 0.877 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.605 _refine_diff_density_min -1.145 _refine_diff_density_rms 0.100 _shelx_res_file ; TITL exp_2012 in P2/n #13 CELL 0.71073 13.3165 24.1680 14.0333 90.000 112.917 90.000 ZERR 4.0000 0.0004 0.0006 0.0004 0.000 0.004 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O GD K UNIT 112 184 48 68 4 4 MERG 2 OMIT -2 180 FMAP 2 GRID PLAN 20 TEMP -150 SIZE 0.26 0.20 0.20 DFIX 0.840 0.001 O5 H1 O5 H2 O6 H3 O6 H4 O7 H5 O7 H6 O8 H7 O8 H8 O9 H10 DFIX 0.840 0.001 O16A H15 O16A H16 O16B H15 O16B H16 O17 H17 O17 H18 O9 H9 DFIX 0.880 0.001 N1 H1A N1 H1B N4 H4A N4 H4B N7 H7A N7 H7B N10 H10A N10 H10B BOND BOND $H EQIV $1 -x+2, -y, -z EQIV $2 x-1/2, -y+1/2, z-1/2 EQIV $3 x+1/2, -y+1/2, z+1/2 EQIV $4 -x+1, -y, -z EQIV $5 -x+2, -y, -z+1 EQIV $6 x, y, z+1 EQIV $7 x-1/2, -y+1/2, z+1/2 EQIV $8 x+1/2, -y+1/2, z-1/2 HTAB O5 N2_$1 HTAB O5 N5_$2 HTAB O6 O9 HTAB O6 N12_$3 HTAB O7 O9 HTAB O7 N3_$4 HTAB O8 N11_$4 HTAB O8 N8_$3 HTAB O9 O10 HTAB O9 O14 HTAB O17 O4_$6 HTAB O17 O5_$6 HTAB O17 N9_$7 HTAB N1 O2 HTAB N4 O3 HTAB N4 O17_$8 HTAB N7 O4 HTAB N10 O1 OMIT 1 21 0 L.S. 80 ACTA 55 WGHT 0.016700 4.788400 FVAR 1.84705 0.31910 GD1 5 0.745510 0.133718 0.077841 11.00000 0.00934 0.00868 = 0.01293 -0.00040 0.00208 0.00021 O1 4 0.770538 0.043169 0.023070 11.00000 0.01316 0.01236 = 0.02033 -0.00171 0.00244 0.00313 O2 4 0.933444 0.148185 0.137914 11.00000 0.01192 0.01490 = 0.01723 -0.00244 0.00296 -0.00235 O3 4 0.720371 0.228685 0.035328 11.00000 0.01417 0.01103 = 0.02037 0.00094 0.00283 0.00192 O4 4 0.574207 0.126513 -0.068615 11.00000 0.01215 0.01231 = 0.01856 -0.00114 0.00061 -0.00186 O5 4 0.791987 0.145461 -0.075734 11.00000 0.01504 0.02009 = 0.01646 0.00385 0.00522 0.00440 H1 2 0.857964 0.138113 -0.061218 11.00000 -1.50000 H2 2 0.781100 0.175907 -0.107021 11.00000 -1.50000 O6 4 0.774472 0.188730 0.232285 11.00000 0.05221 0.01156 = 0.02355 -0.00261 0.02281 -0.00472 H3 2 0.761791 0.173187 0.279973 11.00000 -1.50000 H4 2 0.770816 0.223177 0.238195 11.00000 -1.50000 O7 4 0.602817 0.104810 0.136891 11.00000 0.01216 0.04939 = 0.01825 -0.00132 0.00424 -0.00492 H5 2 0.623117 0.112137 0.200147 11.00000 -1.50000 H6 2 0.534418 0.104790 0.108686 11.00000 -1.50000 O8 4 0.824500 0.078784 0.230051 11.00000 0.01450 0.01282 = 0.01718 0.00184 0.00028 -0.00418 H7 2 0.807680 0.046407 0.239864 11.00000 -1.50000 H8 2 0.883597 0.086672 0.278903 11.00000 -1.50000 O9 4 0.690171 0.127393 0.345708 11.00000 0.02533 0.02742 = 0.02183 0.00424 0.01221 0.00299 H9 2 0.721482 0.102533 0.388925 11.00000 -1.50000 H10 2 0.641956 0.139776 0.364672 11.00000 -1.50000 O10 4 0.772839 0.040922 0.488383 11.00000 0.02463 0.02107 = 0.03067 0.00398 0.00984 -0.00239 O11 4 0.943694 0.073889 0.684995 11.00000 0.02427 0.02918 = 0.03248 -0.00239 0.01187 0.00231 O12 4 0.931495 0.185825 0.633069 11.00000 0.03641 0.03072 = 0.05842 0.00332 0.01117 -0.00407 O13 4 0.728990 0.234979 0.538821 11.00000 0.06414 0.04464 = 0.02928 0.01013 0.01185 0.02472 O14 4 0.541258 0.174546 0.410602 11.00000 0.03673 0.07514 = 0.05335 0.00906 0.02654 0.02221 O15 4 0.559470 0.062668 0.453396 11.00000 0.02119 0.06900 = 0.03708 0.01818 0.00787 -0.00063 PART 1 O16A 4 0.744293 0.037923 0.767566 21.00000 0.03714 0.01475 = 0.03789 0.00911 0.01788 0.00944 PART 0 H15 2 0.768909 0.005500 0.777949 11.00000 -1.50000 H16 2 0.744577 0.048338 0.824774 11.00000 -1.50000 O17 4 0.581426 0.146628 0.709671 11.00000 0.01752 0.03285 = 0.02442 0.00344 0.00531 -0.00151 H17 2 0.604891 0.137089 0.772118 11.00000 -1.50000 H18 2 0.516400 0.135753 0.684231 11.00000 -1.50000 N1 3 0.950454 0.023443 0.101921 11.00000 0.01294 0.01151 = 0.02745 -0.00189 0.00335 0.00064 H1A 2 0.963396 0.058795 0.116540 11.00000 -1.50000 H1B 2 1.002674 -0.001521 0.120902 11.00000 -1.50000 N2 3 0.989574 -0.113497 0.049681 11.00000 0.01842 0.01823 = 0.02892 0.00034 0.01029 0.00280 N3 3 0.629648 -0.083606 -0.070629 11.00000 0.01697 0.01689 = 0.03359 -0.00508 0.00624 -0.00035 N4 3 0.965476 0.240066 0.164003 11.00000 0.01218 0.01143 = 0.02855 -0.00137 0.00325 -0.00278 H4A 2 0.895194 0.245614 0.129823 11.00000 -1.50000 H4B 2 1.008791 0.268918 0.185467 11.00000 -1.50000 N5 3 1.247887 0.257284 0.299069 11.00000 0.01426 0.02427 = 0.03801 -0.01250 0.00537 -0.00212 N6 3 1.185054 0.077243 0.236686 11.00000 0.01867 0.02129 = 0.03438 -0.00180 0.00727 0.00241 N7 3 0.545336 0.245041 -0.070056 11.00000 0.01612 0.01398 = 0.03938 -0.00108 -0.00286 0.00104 H7A 2 0.537156 0.209014 -0.078647 11.00000 -1.50000 H7B 2 0.495212 0.267465 -0.111398 11.00000 -1.50000 N8 3 0.509221 0.387718 -0.102688 11.00000 0.02377 0.01806 = 0.02608 -0.00210 0.00057 0.00662 N9 3 0.854211 0.362062 0.094563 11.00000 0.02063 0.02103 = 0.02759 0.00116 0.00505 -0.00049 N10 3 0.535910 0.035211 -0.090902 11.00000 0.01394 0.01056 = 0.03486 -0.00034 -0.00005 0.00101 H10A 2 0.606112 0.029064 -0.057551 11.00000 -1.50000 H10B 2 0.490738 0.006978 -0.110632 11.00000 -1.50000 N11 3 0.264110 0.020377 -0.257535 11.00000 0.01935 0.01823 = 0.03994 0.00307 0.00133 -0.00428 N12 3 0.317123 0.198579 -0.201842 11.00000 0.01733 0.01872 = 0.02833 0.00027 0.00296 0.00145 K1 6 0.738815 0.126638 0.628528 11.00000 0.02670 0.03202 = 0.05001 0.00816 0.02250 0.00744 C1 1 0.847613 0.007751 0.048037 11.00000 0.01495 0.01267 = 0.01372 0.00141 0.00618 0.00038 C2 1 0.826800 -0.049186 0.017230 11.00000 0.01373 0.00971 = 0.01917 -0.00050 0.00519 0.00125 C3 1 0.914565 -0.085801 0.034015 11.00000 0.01627 0.01178 = 0.01888 -0.00121 0.00727 -0.00328 C4 1 0.718068 -0.068101 -0.032202 11.00000 0.01813 0.00937 = 0.02193 0.00029 0.00853 0.00259 C5 1 1.000634 0.187639 0.172020 11.00000 0.01465 0.01529 = 0.01119 0.00054 0.00460 -0.00051 C6 1 1.115592 0.177225 0.220318 11.00000 0.01250 0.01587 = 0.01790 -0.00090 0.00394 -0.00035 C7 1 1.190004 0.220679 0.263763 11.00000 0.01187 0.02070 = 0.02093 -0.00284 0.00491 0.00259 C8 1 1.153885 0.122239 0.229561 11.00000 0.01160 0.02338 = 0.01615 -0.00286 0.00279 -0.00176 C9 1 0.645640 0.263183 -0.012081 11.00000 0.01361 0.01230 = 0.01617 -0.00058 0.00347 0.00096 C10 1 0.664909 0.321322 -0.004836 11.00000 0.01354 0.01105 = 0.01804 -0.00030 0.00243 0.00225 C11 1 0.580516 0.358696 -0.058465 11.00000 0.01767 0.01420 = 0.01640 -0.00466 0.00286 -0.00134 C12 1 0.769458 0.342979 0.050372 11.00000 0.01832 0.01294 = 0.01578 0.00142 0.00516 0.00279 C13 1 0.504342 0.088006 -0.107281 11.00000 0.01393 0.01502 = 0.01160 0.00086 0.00452 0.00060 C14 1 0.393052 0.099939 -0.169372 11.00000 0.01268 0.01067 = 0.01749 0.00122 0.00331 -0.00319 C15 1 0.320442 0.056851 -0.218001 11.00000 0.01297 0.01502 = 0.02335 0.00659 0.00384 0.00155 C16 1 0.353020 0.154671 -0.186288 11.00000 0.01004 0.01668 = 0.01709 -0.00119 0.00148 -0.00293 C17 1 0.884526 0.024231 0.522264 11.00000 0.02724 0.02093 = 0.02618 0.00364 0.00984 0.00581 AFIX 23 H17A 2 0.924136 0.050898 0.496045 11.00000 -1.20000 H17B 2 0.888197 -0.012510 0.492590 11.00000 -1.20000 AFIX 0 C18 1 0.939779 0.021176 0.638585 11.00000 0.03320 0.02344 = 0.02805 0.00555 0.01133 0.00814 AFIX 23 H18A 2 0.899706 -0.005070 0.665094 11.00000 -1.20000 H18B 2 1.014901 0.006979 0.658101 11.00000 -1.20000 AFIX 0 C19 1 1.035815 0.105686 0.691551 11.00000 0.01979 0.04510 = 0.04549 0.00060 0.01229 0.00143 AFIX 23 H19A 2 1.044985 0.103979 0.624911 11.00000 -1.20000 H19B 2 1.102328 0.090330 0.746093 11.00000 -1.20000 AFIX 0 C20 1 1.020790 0.163786 0.716105 11.00000 0.03188 0.04474 = 0.02967 -0.00632 0.00645 -0.01275 AFIX 23 H20A 2 1.006983 0.165503 0.780447 11.00000 -1.20000 H20B 2 1.087371 0.185450 0.726624 11.00000 -1.20000 AFIX 0 C21 1 0.918161 0.242986 0.641830 11.00000 0.06805 0.03350 = 0.06229 -0.00009 0.01566 -0.01212 AFIX 23 H21A 2 0.985426 0.262743 0.647641 11.00000 -1.20000 H21B 2 0.904055 0.250816 0.704756 11.00000 -1.20000 AFIX 0 C22 1 0.825684 0.262175 0.549509 11.00000 0.09662 0.02774 = 0.05191 0.00654 0.01796 0.00633 AFIX 23 H22A 2 0.816197 0.302527 0.554873 11.00000 -1.20000 H22B 2 0.841596 0.255354 0.487231 11.00000 -1.20000 AFIX 0 C23 1 0.637368 0.257738 0.458119 11.00000 0.09566 0.04068 = 0.04789 -0.00313 -0.00849 0.05029 AFIX 23 H23B 2 0.647874 0.255415 0.392169 11.00000 -1.20000 H23A 2 0.629847 0.297254 0.472729 11.00000 -1.20000 AFIX 0 C24 1 0.537521 0.227668 0.448242 11.00000 0.07011 0.11669 = 0.03490 -0.00002 0.01096 0.06931 AFIX 23 H24A 2 0.532111 0.225324 0.516515 11.00000 -1.20000 H24B 2 0.472627 0.247614 0.400183 11.00000 -1.20000 AFIX 0 C25 1 0.449859 0.141507 0.404813 11.00000 0.03143 0.14143 = 0.09848 0.07742 0.03673 0.03761 AFIX 23 H25A 2 0.382056 0.157253 0.352748 11.00000 -1.20000 H25B 2 0.443223 0.141463 0.472669 11.00000 -1.20000 AFIX 0 C26 1 0.464888 0.084589 0.375760 11.00000 0.01780 0.11009 = 0.07542 0.05351 -0.00325 -0.00962 AFIX 23 H26A 2 0.400747 0.061754 0.369013 11.00000 -1.20000 H26B 2 0.472728 0.084518 0.308445 11.00000 -1.20000 AFIX 0 C27 1 0.589423 0.011526 0.423086 11.00000 0.03600 0.05917 = 0.03291 -0.00275 0.01106 -0.02167 AFIX 23 H27A 2 0.586208 0.014143 0.351551 11.00000 -1.20000 H27B 2 0.538639 -0.017916 0.425192 11.00000 -1.20000 AFIX 0 C28 1 0.702416 -0.001830 0.495929 11.00000 0.04000 0.02740 = 0.04286 0.00159 0.01826 -0.01015 AFIX 23 H28A 2 0.705815 -0.004072 0.567563 11.00000 -1.20000 H15B 2 0.725191 -0.037966 0.477742 11.00000 -1.20000 PART 2 AFIX 0 O16B 4 0.764447 0.040183 0.776586 -21.00000 0.12261 0.02783 = 0.06048 -0.00295 0.06492 -0.00018 HKLF 4 END ; # start Validation Reply Form _vrf_PLAT420_kgd ; PROBLEM: D-H Without Acceptor >O16B - H16 ... ? Check RESPONSE: No acceptor for this group. See manuscript. ; _database_code_depnum_ccdc_archive 'CCDC 962330' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_KDy _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '[Dy(cdm)4(H2O)4][K(18c6)(H2O)2].H2O' _chemical_melting_point ? _chemical_formula_moiety ; C16 H16 Dy N12 O8, C12 H28 K O8, H2 O ; _chemical_formula_sum 'C28 H46 Dy K N12 O17' _chemical_formula_weight 1024.37 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.2831(6) _cell_length_b 24.0971(12) _cell_length_c 13.9960(6) _cell_angle_alpha 90.00 _cell_angle_beta 112.8950(10) _cell_angle_gamma 90.00 _cell_volume 4127.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 9932 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 30.08 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.649 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2076 _exptl_absorpt_coefficient_mu 1.995 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5458 _exptl_absorpt_correction_T_max 0.7460 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 36531 _diffrn_reflns_av_R_equivalents 0.0251 _diffrn_reflns_av_sigmaI/netI 0.0292 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.83 _diffrn_reflns_theta_max 30.11 _reflns_number_total 11127 _reflns_number_gt 10089 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0205P)^2^+4.8917P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11127 _refine_ls_number_parameters 608 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0309 _refine_ls_R_factor_gt 0.0257 _refine_ls_wR_factor_ref 0.0570 _refine_ls_wR_factor_gt 0.0547 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Dy1 Dy 0.745769(7) 0.133761(3) 0.077083(7) 0.00890(3) Uani 1 1 d . . . O1 O 0.76966(11) 0.04372(6) 0.02304(11) 0.0136(3) Uani 1 1 d . . . O2 O 0.93196(11) 0.14813(6) 0.13704(11) 0.0127(3) Uani 1 1 d . . . O3 O 0.72009(11) 0.22785(6) 0.03496(11) 0.0140(3) Uani 1 1 d . . . O4 O 0.57568(11) 0.12646(6) -0.06818(11) 0.0136(3) Uani 1 1 d . . . O5 O 0.79154(12) 0.14520(6) -0.07535(12) 0.0147(3) Uani 1 1 d D . . H1 H 0.8562(7) 0.1364(10) -0.065(2) 0.022 Uiso 1 1 d D . . H2 H 0.784(2) 0.1763(5) -0.1043(18) 0.022 Uiso 1 1 d D . . O6 O 0.77467(16) 0.18858(6) 0.23052(13) 0.0234(4) Uani 1 1 d D . . H3 H 0.762(2) 0.1714(11) 0.2766(16) 0.035 Uiso 1 1 d D . . H4 H 0.775(2) 0.22318(17) 0.238(2) 0.035 Uiso 1 1 d D . . O7 O 0.60415(12) 0.10546(8) 0.13512(12) 0.0237(4) Uani 1 1 d D . . H5 H 0.624(2) 0.1091(13) 0.1995(4) 0.036 Uiso 1 1 d D . . H6 H 0.5356(2) 0.1056(13) 0.107(2) 0.036 Uiso 1 1 d D . . O8 O 0.82389(12) 0.07939(6) 0.22822(11) 0.0140(3) Uani 1 1 d D . . H7 H 0.803(2) 0.0480(5) 0.239(2) 0.021 Uiso 1 1 d D . . H8 H 0.8807(12) 0.0896(10) 0.2779(13) 0.021 Uiso 1 1 d D . . O9 O 0.69045(14) 0.12735(7) 0.34476(13) 0.0219(3) Uani 1 1 d D . . H9 H 0.711(2) 0.0979(7) 0.379(2) 0.033 Uiso 1 1 d D . . H10 H 0.6424(17) 0.1406(11) 0.363(2) 0.033 Uiso 1 1 d D . . O10 O 0.77257(13) 0.04081(6) 0.48762(13) 0.0218(3) Uani 1 1 d . A . O11 O 0.94351(14) 0.07339(7) 0.68470(14) 0.0257(4) Uani 1 1 d . A . O12 O 0.93144(16) 0.18571(8) 0.63241(17) 0.0400(5) Uani 1 1 d . A . O13 O 0.72885(19) 0.23500(9) 0.53863(16) 0.0437(5) Uani 1 1 d . A . O14 O 0.54081(17) 0.17442(10) 0.40908(18) 0.0469(6) Uani 1 1 d . A . O15 O 0.55855(14) 0.06262(10) 0.45252(15) 0.0393(5) Uani 1 1 d . A . O16A O 0.741(2) 0.0375(7) 0.7672(7) 0.033(3) Uani 0.51(11) 1 d PD A 1 H15 H 0.773(3) 0.0067(4) 0.777(3) 0.049 Uiso 1 1 d D . . H16 H 0.749(2) 0.0492(14) 0.8263(13) 0.049 Uiso 1 1 d D . . O17 O 0.58085(13) 0.14682(7) 0.70895(13) 0.0233(3) Uani 1 1 d D A . H17 H 0.606(2) 0.1380(12) 0.7720(6) 0.035 Uiso 1 1 d D . . H18 H 0.5170(9) 0.1341(11) 0.684(2) 0.035 Uiso 1 1 d D . . N1 N 0.94992(14) 0.02409(7) 0.10201(15) 0.0170(4) Uani 1 1 d D . . H1A H 0.963(2) 0.0593(3) 0.119(2) 0.025 Uiso 1 1 d D . . H1B H 1.0041(14) 0.0001(8) 0.123(2) 0.025 Uiso 1 1 d D . . N2 N 0.98943(15) -0.11310(8) 0.04983(15) 0.0192(4) Uani 1 1 d . . . N3 N 0.62902(15) -0.08372(8) -0.06978(16) 0.0212(4) Uani 1 1 d . . . N4 N 0.96386(14) 0.24028(7) 0.16295(15) 0.0160(4) Uani 1 1 d D . . H4A H 0.8938(5) 0.2477(11) 0.1308(18) 0.024 Uiso 1 1 d D . . H4B H 1.0073(17) 0.2691(7) 0.1858(19) 0.024 Uiso 1 1 d D . . N5 N 1.24689(15) 0.25728(8) 0.29929(17) 0.0243(4) Uani 1 1 d . . . N6 N 1.18431(15) 0.07722(8) 0.23619(16) 0.0230(4) Uani 1 1 d . . . N7 N 0.54440(15) 0.24419(8) -0.06954(18) 0.0256(5) Uani 1 1 d D . . H7A H 0.536(2) 0.20802(19) -0.077(2) 0.038 Uiso 1 1 d D . . H7B H 0.4924(17) 0.2675(10) -0.106(2) 0.038 Uiso 1 1 d D . . N8 N 0.50776(16) 0.38692(8) -0.10320(16) 0.0225(4) Uani 1 1 d . . . N9 N 0.85369(16) 0.36171(8) 0.09325(16) 0.0221(4) Uani 1 1 d . . . N10 N 0.53691(15) 0.03510(7) -0.08962(16) 0.0200(4) Uani 1 1 d D . . H10A H 0.6068(6) 0.0281(12) -0.0552(19) 0.030 Uiso 1 1 d D . . H10B H 0.4905(17) 0.0075(8) -0.114(2) 0.030 Uiso 1 1 d D . . N11 N 0.26479(16) 0.01981(8) -0.25634(17) 0.0258(5) Uani 1 1 d . . . N12 N 0.31683(15) 0.19853(7) -0.20307(15) 0.0202(4) Uani 1 1 d . . . K1 K 0.73838(5) 0.12632(2) 0.62778(5) 0.03062(12) Uani 1 1 d . . . C1 C 0.84712(16) 0.00825(8) 0.04827(15) 0.0113(4) Uani 1 1 d . . . C2 C 0.82641(16) -0.04850(8) 0.01770(16) 0.0127(4) Uani 1 1 d . . . C3 C 0.91436(16) -0.08523(8) 0.03400(16) 0.0137(4) Uani 1 1 d . . . C4 C 0.71787(17) -0.06801(8) -0.03150(16) 0.0144(4) Uani 1 1 d . . . C5 C 0.99951(16) 0.18777(8) 0.17120(15) 0.0115(4) Uani 1 1 d . . . C6 C 1.11425(16) 0.17719(8) 0.21923(16) 0.0132(4) Uani 1 1 d . . . C7 C 1.18890(16) 0.22074(9) 0.26359(17) 0.0158(4) Uani 1 1 d . . . C8 C 1.15264(16) 0.12215(9) 0.22906(17) 0.0150(4) Uani 1 1 d . . . C9 C 0.64484(16) 0.26236(8) -0.01235(16) 0.0132(4) Uani 1 1 d . . . C10 C 0.66410(16) 0.32060(8) -0.00492(16) 0.0132(4) Uani 1 1 d . . . C11 C 0.57908(17) 0.35784(8) -0.05896(16) 0.0147(4) Uani 1 1 d . . . C12 C 0.76906(17) 0.34255(8) 0.04976(16) 0.0139(4) Uani 1 1 d . . . C13 C 0.50539(16) 0.08800(8) -0.10698(15) 0.0111(4) Uani 1 1 d . . . C14 C 0.39410(16) 0.09998(8) -0.16955(16) 0.0130(4) Uani 1 1 d . . . C15 C 0.32140(16) 0.05652(8) -0.21770(17) 0.0156(4) Uani 1 1 d . . . C16 C 0.35315(16) 0.15466(8) -0.18692(16) 0.0136(4) Uani 1 1 d . . . C17 C 0.88429(19) 0.02382(10) 0.52179(18) 0.0225(5) Uani 1 1 d . . . H17A H 0.9243 0.0505 0.4956 0.027 Uiso 1 1 calc R A . H17B H 0.8877 -0.0130 0.4919 0.027 Uiso 1 1 calc R . . C18 C 0.9397(2) 0.02057(10) 0.63845(19) 0.0257(5) Uani 1 1 d . A . H18A H 0.8995 -0.0058 0.6650 0.031 Uiso 1 1 calc R . . H18B H 1.0150 0.0063 0.6580 0.031 Uiso 1 1 calc R . . C19 C 1.0361(2) 0.10509(12) 0.6912(2) 0.0343(6) Uani 1 1 d . . . H19A H 1.0450 0.1035 0.6242 0.041 Uiso 1 1 calc R A . H19B H 1.1028 0.0895 0.7455 0.041 Uiso 1 1 calc R . . C20 C 1.0215(2) 0.16338(12) 0.7163(2) 0.0329(6) Uani 1 1 d . A . H20A H 1.0076 0.1650 0.7808 0.039 Uiso 1 1 calc R . . H20B H 1.0884 0.1850 0.7270 0.039 Uiso 1 1 calc R . . C21 C 0.9185(3) 0.24293(13) 0.6417(3) 0.0527(9) Uani 1 1 d . . . H21A H 0.9861 0.2626 0.6478 0.063 Uiso 1 1 calc R A . H21B H 0.9044 0.2506 0.7049 0.063 Uiso 1 1 calc R . . C22 C 0.8259(3) 0.26277(13) 0.5493(3) 0.0579(10) Uani 1 1 d . A . H22A H 0.8163 0.3032 0.5555 0.069 Uiso 1 1 calc R . . H22B H 0.8418 0.2564 0.4867 0.069 Uiso 1 1 calc R . . C23 C 0.6367(4) 0.25786(14) 0.4580(3) 0.0682(13) Uani 1 1 d . . . H23B H 0.6472 0.2558 0.3918 0.082 Uiso 1 1 calc R A . H23A H 0.6292 0.2974 0.4730 0.082 Uiso 1 1 calc R . . C24 C 0.5369(3) 0.22792(19) 0.4477(3) 0.0707(14) Uani 1 1 d . A . H24A H 0.5313 0.2253 0.5160 0.085 Uiso 1 1 calc R . . H24B H 0.4720 0.2480 0.3996 0.085 Uiso 1 1 calc R . . C25 C 0.4493(3) 0.1416(2) 0.4029(4) 0.0820(17) Uani 1 1 d . . . H25A H 0.3816 0.1576 0.3505 0.098 Uiso 1 1 calc R A . H25B H 0.4423 0.1417 0.4707 0.098 Uiso 1 1 calc R . . C26 C 0.4638(2) 0.08487(19) 0.3741(3) 0.0719(14) Uani 1 1 d . A . H26A H 0.3991 0.0622 0.3671 0.086 Uiso 1 1 calc R . . H26B H 0.4719 0.0847 0.3067 0.086 Uiso 1 1 calc R . . C27 C 0.5887(2) 0.01110(14) 0.4226(2) 0.0414(7) Uani 1 1 d . . . H27A H 0.5855 0.0135 0.3508 0.050 Uiso 1 1 calc R A . H27B H 0.5377 -0.0183 0.4249 0.050 Uiso 1 1 calc R . . C28 C 0.7016(2) -0.00225(11) 0.4954(2) 0.0333(6) Uani 1 1 d . A . H28A H 0.7050 -0.0044 0.5673 0.040 Uiso 1 1 calc R . . H15B H 0.7244 -0.0385 0.4773 0.040 Uiso 1 1 calc R . . O16B O 0.769(5) 0.0415(4) 0.778(3) 0.040(5) Uani 0.49(11) 1 d PD A 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 Dy1 0.00777(4) 0.00618(4) 0.01095(5) -0.00031(3) 0.00169(3) 0.00017(3) O1 0.0119(6) 0.0088(6) 0.0167(7) -0.0012(5) 0.0017(6) 0.0024(5) O2 0.0098(6) 0.0108(6) 0.0155(7) -0.0015(5) 0.0027(5) -0.0022(5) O3 0.0119(7) 0.0089(6) 0.0176(7) 0.0004(5) 0.0017(6) 0.0017(5) O4 0.0099(6) 0.0099(6) 0.0164(7) -0.0002(5) 0.0004(5) -0.0010(5) O5 0.0134(7) 0.0134(7) 0.0169(7) 0.0033(6) 0.0052(6) 0.0036(5) O6 0.0472(11) 0.0091(7) 0.0206(8) -0.0025(6) 0.0205(8) -0.0048(7) O7 0.0101(7) 0.0444(10) 0.0146(8) 0.0005(7) 0.0026(6) -0.0038(7) O8 0.0128(7) 0.0105(6) 0.0139(7) 0.0019(5) -0.0003(6) -0.0045(5) O9 0.0240(8) 0.0241(8) 0.0226(9) 0.0061(7) 0.0143(7) 0.0046(7) O10 0.0212(8) 0.0174(8) 0.0265(9) 0.0036(6) 0.0090(7) -0.0011(6) O11 0.0229(8) 0.0258(9) 0.0287(9) -0.0011(7) 0.0105(7) 0.0033(7) O12 0.0349(11) 0.0278(10) 0.0508(13) 0.0026(9) 0.0095(10) -0.0040(8) O13 0.0600(14) 0.0376(11) 0.0271(10) 0.0082(9) 0.0101(10) 0.0230(10) O14 0.0332(11) 0.0651(15) 0.0500(13) 0.0083(11) 0.0244(10) 0.0206(10) O15 0.0180(9) 0.0637(14) 0.0335(11) 0.0171(10) 0.0068(8) -0.0007(9) O16A 0.045(7) 0.017(3) 0.042(4) 0.008(4) 0.024(3) 0.002(3) O17 0.0172(8) 0.0270(9) 0.0232(9) 0.0020(7) 0.0052(7) -0.0009(7) N1 0.0106(8) 0.0101(8) 0.0257(10) -0.0027(7) 0.0020(7) 0.0005(6) N2 0.0173(9) 0.0155(8) 0.0261(10) 0.0004(7) 0.0098(8) 0.0029(7) N3 0.0147(9) 0.0144(8) 0.0318(11) -0.0028(8) 0.0061(8) -0.0003(7) N4 0.0106(8) 0.0102(8) 0.0235(10) -0.0005(7) 0.0026(7) -0.0009(6) N5 0.0133(9) 0.0208(9) 0.0335(12) -0.0098(8) 0.0033(8) -0.0014(7) N6 0.0156(9) 0.0197(9) 0.0294(11) -0.0005(8) 0.0040(8) 0.0015(7) N7 0.0121(9) 0.0104(8) 0.0411(13) -0.0008(8) -0.0040(8) 0.0004(7) N8 0.0216(9) 0.0161(9) 0.0224(10) -0.0012(7) 0.0004(8) 0.0054(7) N9 0.0186(9) 0.0179(9) 0.0260(10) 0.0007(8) 0.0046(8) -0.0017(7) N10 0.0119(8) 0.0094(8) 0.0295(11) -0.0006(7) -0.0019(8) 0.0006(6) N11 0.0181(9) 0.0148(9) 0.0359(12) 0.0036(8) 0.0011(9) -0.0036(7) N12 0.0167(9) 0.0140(8) 0.0248(10) 0.0005(7) 0.0027(8) 0.0017(7) K1 0.0250(3) 0.0270(3) 0.0465(4) 0.0073(2) 0.0212(2) 0.0067(2) C1 0.0114(9) 0.0102(8) 0.0120(9) 0.0001(7) 0.0044(7) 0.0000(7) C2 0.0111(9) 0.0094(8) 0.0169(10) -0.0014(7) 0.0049(8) 0.0012(7) C3 0.0146(9) 0.0096(9) 0.0168(10) -0.0011(7) 0.0062(8) -0.0021(7) C4 0.0165(10) 0.0089(9) 0.0184(10) -0.0003(7) 0.0074(8) 0.0031(7) C5 0.0123(9) 0.0118(9) 0.0108(9) -0.0003(7) 0.0047(7) -0.0009(7) C6 0.0088(9) 0.0135(9) 0.0154(10) -0.0024(7) 0.0026(7) -0.0017(7) C7 0.0107(9) 0.0179(10) 0.0173(10) -0.0033(8) 0.0038(8) 0.0033(7) C8 0.0090(9) 0.0173(10) 0.0163(10) -0.0030(8) 0.0022(8) -0.0019(7) C9 0.0118(9) 0.0105(9) 0.0155(10) -0.0003(7) 0.0034(8) 0.0010(7) C10 0.0124(9) 0.0093(9) 0.0141(9) -0.0001(7) 0.0008(8) 0.0023(7) C11 0.0153(9) 0.0104(9) 0.0150(10) -0.0030(7) 0.0021(8) 0.0001(7) C12 0.0164(10) 0.0099(9) 0.0155(10) 0.0021(7) 0.0062(8) 0.0028(7) C13 0.0120(9) 0.0091(8) 0.0116(9) 0.0005(7) 0.0040(7) 0.0005(7) C14 0.0104(9) 0.0097(8) 0.0165(10) 0.0016(7) 0.0026(7) -0.0005(7) C15 0.0114(9) 0.0121(9) 0.0199(10) 0.0049(8) 0.0024(8) 0.0021(7) C16 0.0099(9) 0.0139(9) 0.0147(10) -0.0010(7) 0.0023(7) -0.0018(7) C17 0.0244(11) 0.0186(10) 0.0249(12) 0.0028(9) 0.0101(10) 0.0062(9) C18 0.0291(12) 0.0205(11) 0.0261(12) 0.0057(9) 0.0092(10) 0.0088(9) C19 0.0163(11) 0.0445(16) 0.0406(16) -0.0014(13) 0.0094(11) 0.0016(11) C20 0.0301(13) 0.0374(15) 0.0274(13) -0.0065(11) 0.0072(11) -0.0128(11) C21 0.063(2) 0.0289(15) 0.060(2) 0.0023(15) 0.0178(18) -0.0096(15) C22 0.093(3) 0.0238(14) 0.047(2) 0.0093(14) 0.017(2) 0.0050(17) C23 0.093(3) 0.0344(17) 0.045(2) -0.0031(15) -0.007(2) 0.045(2) C24 0.063(2) 0.110(3) 0.0330(18) 0.0026(19) 0.0129(17) 0.068(3) C25 0.0293(17) 0.128(4) 0.099(3) 0.073(3) 0.036(2) 0.037(2) C26 0.0134(13) 0.103(3) 0.078(3) 0.055(3) -0.0058(15) -0.0108(17) C27 0.0331(15) 0.058(2) 0.0324(15) -0.0067(14) 0.0122(12) -0.0243(14) C28 0.0369(15) 0.0224(12) 0.0432(16) -0.0013(11) 0.0186(13) -0.0103(11) O16B 0.078(13) 0.017(3) 0.046(5) -0.009(3) 0.047(7) -0.009(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Dy1 O2 2.3078(14) . ? Dy1 O3 2.3341(14) . ? Dy1 O8 2.3580(14) . ? Dy1 O1 2.3595(14) . ? Dy1 O4 2.3864(14) . ? Dy1 O7 2.4192(16) . ? Dy1 O6 2.4213(16) . ? Dy1 O5 2.4509(16) . ? O1 C1 1.277(2) . ? O2 C5 1.270(2) . ? O3 C9 1.270(2) . ? O4 C13 1.277(2) . ? O5 H1 0.8400(10) . ? O5 H2 0.8400(10) . ? O6 H3 0.8399(10) . ? O6 H4 0.8399(10) . ? O7 H5 0.8400(10) . ? O7 H6 0.8400(10) . ? O8 H7 0.8399(10) . ? O8 H8 0.8399(10) . ? O9 H9 0.8400(10) . ? O9 H10 0.8400(10) . ? O10 C17 1.430(3) . ? O10 C28 1.435(3) . ? O10 K1 2.9990(18) . ? O11 C18 1.420(3) . ? O11 C19 1.421(3) . ? O11 K1 2.8279(17) . ? O12 C21 1.402(4) . ? O12 C20 1.417(3) . ? O12 K1 2.915(2) . ? O13 C22 1.408(5) . ? O13 C23 1.415(4) . ? O13 K1 2.883(2) . ? O14 C24 1.406(5) . ? O14 C25 1.424(5) . ? O14 K1 3.369(2) . ? O15 C26 1.415(3) . ? O15 C27 1.417(4) . ? O15 K1 3.085(2) . ? O16A K1 2.89(2) . ? O16A H15 0.8400(10) . ? O16A H16 0.8400(10) . ? O17 K1 2.7861(18) . ? O17 H17 0.8399(10) . ? O17 H18 0.8400(10) . ? N1 C1 1.333(3) . ? N1 H1A 0.8799(10) . ? N1 H1B 0.8799(10) . ? N2 C3 1.150(3) . ? N3 C4 1.154(3) . ? N4 C5 1.340(3) . ? N4 H4A 0.8800(10) . ? N4 H4B 0.8799(10) . ? N5 C7 1.149(3) . ? N6 C8 1.152(3) . ? N7 C9 1.335(3) . ? N7 H7A 0.8799(10) . ? N7 H7B 0.8799(10) . ? N8 C11 1.147(3) . ? N9 C12 1.147(3) . ? N10 C13 1.334(2) . ? N10 H10A 0.8800(10) . ? N10 H10B 0.8800(10) . ? N11 C15 1.151(3) . ? N12 C16 1.147(3) . ? K1 O16B 2.845(15) . ? C1 C2 1.427(3) . ? C2 C3 1.412(3) . ? C2 C4 1.415(3) . ? C5 C6 1.429(3) . ? C6 C8 1.408(3) . ? C6 C7 1.411(3) . ? C9 C10 1.423(3) . ? C10 C12 1.407(3) . ? C10 C11 1.410(3) . ? C13 C14 1.424(3) . ? C14 C15 1.406(3) . ? C14 C16 1.410(3) . ? C17 C18 1.510(3) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.479(4) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.475(5) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.466(6) . ? C23 H23B 0.9900 . ? C23 H23A 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.460(7) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.484(4) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H15B 0.9900 . ? O16B H15 0.8400(10) . ? O16B H16 0.8399(10) . ? 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 O2 Dy1 O3 88.67(5) . . ? O2 Dy1 O8 73.85(5) . . ? O3 Dy1 O8 137.42(5) . . ? O2 Dy1 O1 89.76(5) . . ? O3 Dy1 O1 146.82(5) . . ? O8 Dy1 O1 73.11(5) . . ? O2 Dy1 O4 147.81(5) . . ? O3 Dy1 O4 81.93(5) . . ? O8 Dy1 O4 131.58(5) . . ? O1 Dy1 O4 81.95(5) . . ? O2 Dy1 O7 141.58(5) . . ? O3 Dy1 O7 107.60(6) . . ? O8 Dy1 O7 70.76(5) . . ? O1 Dy1 O7 93.87(6) . . ? O4 Dy1 O7 70.32(5) . . ? O2 Dy1 O6 79.51(6) . . ? O3 Dy1 O6 69.59(5) . . ? O8 Dy1 O6 69.20(5) . . ? O1 Dy1 O6 142.30(5) . . ? O4 Dy1 O6 124.52(6) . . ? O7 Dy1 O6 74.44(6) . . ? O2 Dy1 O5 72.90(5) . . ? O3 Dy1 O5 74.47(5) . . ? O8 Dy1 O5 132.20(5) . . ? O1 Dy1 O5 73.41(5) . . ? O4 Dy1 O5 74.92(5) . . ? O7 Dy1 O5 144.35(5) . . ? O6 Dy1 O5 134.70(5) . . ? C1 O1 Dy1 136.15(12) . . ? C5 O2 Dy1 138.60(13) . . ? C9 O3 Dy1 140.85(13) . . ? C13 O4 Dy1 135.15(12) . . ? Dy1 O5 H1 113.5(19) . . ? Dy1 O5 H2 119.9(19) . . ? H1 O5 H2 103(3) . . ? Dy1 O6 H3 114(2) . . ? Dy1 O6 H4 130(2) . . ? H3 O6 H4 113(3) . . ? Dy1 O7 H5 112(2) . . ? Dy1 O7 H6 133(2) . . ? H5 O7 H6 110(3) . . ? Dy1 O8 H7 126.8(18) . . ? Dy1 O8 H8 121.4(18) . . ? H7 O8 H8 112(2) . . ? H9 O9 H10 106(3) . . ? C17 O10 C28 113.25(18) . . ? C17 O10 K1 112.29(13) . . ? C28 O10 K1 100.13(14) . . ? C18 O11 C19 112.8(2) . . ? C18 O11 K1 114.61(14) . . ? C19 O11 K1 119.41(15) . . ? C21 O12 C20 113.0(2) . . ? C21 O12 K1 110.3(2) . . ? C20 O12 K1 106.49(15) . . ? C22 O13 C23 111.8(3) . . ? C22 O13 K1 120.12(17) . . ? C23 O13 K1 125.3(2) . . ? C24 O14 C25 111.9(3) . . ? C24 O14 K1 95.67(18) . . ? C25 O14 K1 102.09(19) . . ? C26 O15 C27 111.8(3) . . ? C26 O15 K1 127.5(2) . . ? C27 O15 K1 116.80(15) . . ? K1 O16A H15 130(3) . . ? K1 O16A H16 112(3) . . ? H15 O16A H16 106(3) . . ? K1 O17 H17 109(2) . . ? K1 O17 H18 124(2) . . ? H17 O17 H18 106(3) . . ? C1 N1 H1A 118.8(18) . . ? C1 N1 H1B 121.7(18) . . ? H1A N1 H1B 119(2) . . ? C5 N4 H4A 120.2(18) . . ? C5 N4 H4B 123.7(17) . . ? H4A N4 H4B 116(2) . . ? C9 N7 H7A 117(2) . . ? C9 N7 H7B 121(2) . . ? H7A N7 H7B 122(3) . . ? C13 N10 H10A 118.2(19) . . ? C13 N10 H10B 121.9(18) . . ? H10A N10 H10B 120(3) . . ? O17 K1 O11 139.40(6) . . ? O17 K1 O16B 75.0(7) . . ? O11 K1 O16B 67.8(9) . . ? O17 K1 O13 95.85(6) . . ? O11 K1 O13 114.01(6) . . ? O16B K1 O13 160.4(6) . . ? O17 K1 O16A 70.7(4) . . ? O11 K1 O16A 73.6(5) . . ? O16B K1 O16A 7.1(9) . . ? O13 K1 O16A 162.36(14) . . ? O17 K1 O12 134.23(6) . . ? O11 K1 O12 58.15(5) . . ? O16B K1 O12 117.6(12) . . ? O13 K1 O12 56.89(6) . . ? O16A K1 O12 124.7(5) . . ? O17 K1 O10 135.84(5) . . ? O11 K1 O10 59.99(5) . . ? O16B K1 O10 88.53(16) . . ? O13 K1 O10 109.48(5) . . ? O16A K1 O10 88.15(14) . . ? O12 K1 O10 89.78(5) . . ? O17 K1 O15 86.59(5) . . ? O11 K1 O15 111.26(6) . . ? O16B K1 O15 94.3(10) . . ? O13 K1 O15 102.58(6) . . ? O16A K1 O15 88.3(4) . . ? O12 K1 O15 131.61(6) . . ? O10 K1 O15 53.53(5) . . ? O17 K1 O14 82.32(5) . . ? O11 K1 O14 137.37(5) . . ? O16B K1 O14 139.1(12) . . ? O13 K1 O14 53.60(6) . . ? O16A K1 O14 132.0(5) . . ? O12 K1 O14 102.64(6) . . ? O10 K1 O14 84.53(5) . . ? O15 K1 O14 50.23(6) . . ? O1 C1 N1 120.17(17) . . ? O1 C1 C2 121.18(17) . . ? N1 C1 C2 118.63(17) . . ? C3 C2 C4 119.53(17) . . ? C3 C2 C1 120.09(17) . . ? C4 C2 C1 120.36(17) . . ? N2 C3 C2 176.7(2) . . ? N3 C4 C2 178.6(2) . . ? O2 C5 N4 120.24(18) . . ? O2 C5 C6 120.72(18) . . ? N4 C5 C6 119.04(18) . . ? C8 C6 C7 119.45(18) . . ? C8 C6 C5 119.57(17) . . ? C7 C6 C5 120.83(18) . . ? N5 C7 C6 177.8(2) . . ? N6 C8 C6 179.3(3) . . ? O3 C9 N7 119.88(18) . . ? O3 C9 C10 121.65(18) . . ? N7 C9 C10 118.47(18) . . ? C12 C10 C11 118.03(18) . . ? C12 C10 C9 121.50(18) . . ? C11 C10 C9 120.31(18) . . ? N8 C11 C10 178.0(2) . . ? N9 C12 C10 178.3(2) . . ? O4 C13 N10 119.35(17) . . ? O4 C13 C14 121.78(17) . . ? N10 C13 C14 118.86(17) . . ? C15 C14 C16 117.80(17) . . ? C15 C14 C13 119.92(18) . . ? C16 C14 C13 122.27(17) . . ? N11 C15 C14 177.8(2) . . ? N12 C16 C14 177.9(2) . . ? O10 C17 C18 112.48(19) . . ? O10 C17 H17A 109.1 . . ? C18 C17 H17A 109.1 . . ? O10 C17 H17B 109.1 . . ? C18 C17 H17B 109.1 . . ? H17A C17 H17B 107.8 . . ? O11 C18 C17 111.25(19) . . ? O11 C18 H18A 109.4 . . ? C17 C18 H18A 109.4 . . ? O11 C18 H18B 109.4 . . ? C17 C18 H18B 109.4 . . ? H18A C18 H18B 108.0 . . ? O11 C19 C20 109.6(2) . . ? O11 C19 H19A 109.8 . . ? C20 C19 H19A 109.8 . . ? O11 C19 H19B 109.8 . . ? C20 C19 H19B 109.8 . . ? H19A C19 H19B 108.2 . . ? O12 C20 C19 108.0(2) . . ? O12 C20 H20A 110.1 . . ? C19 C20 H20A 110.1 . . ? O12 C20 H20B 110.1 . . ? C19 C20 H20B 110.1 . . ? H20A C20 H20B 108.4 . . ? O12 C21 C22 109.2(3) . . ? O12 C21 H21A 109.8 . . ? C22 C21 H21A 109.8 . . ? O12 C21 H21B 109.8 . . ? C22 C21 H21B 109.8 . . ? H21A C21 H21B 108.3 . . ? O13 C22 C21 110.8(3) . . ? O13 C22 H22A 109.5 . . ? C21 C22 H22A 109.5 . . ? O13 C22 H22B 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 108.1 . . ? O13 C23 C24 110.8(3) . . ? O13 C23 H23B 109.5 . . ? C24 C23 H23B 109.5 . . ? O13 C23 H23A 109.5 . . ? C24 C23 H23A 109.5 . . ? H23B C23 H23A 108.1 . . ? O14 C24 C23 108.8(3) . . ? O14 C24 H24A 109.9 . . ? C23 C24 H24A 109.9 . . ? O14 C24 H24B 109.9 . . ? C23 C24 H24B 109.9 . . ? H24A C24 H24B 108.3 . . ? O14 C25 C26 109.6(3) . . ? O14 C25 H25A 109.7 . . ? C26 C25 H25A 109.7 . . ? O14 C25 H25B 109.7 . . ? C26 C25 H25B 109.7 . . ? H25A C25 H25B 108.2 . . ? O15 C26 C25 108.3(3) . . ? O15 C26 H26A 110.0 . . ? C25 C26 H26A 110.0 . . ? O15 C26 H26B 110.0 . . ? C25 C26 H26B 110.0 . . ? H26A C26 H26B 108.4 . . ? O15 C27 C28 108.2(2) . . ? O15 C27 H27A 110.1 . . ? C28 C27 H27A 110.1 . . ? O15 C27 H27B 110.1 . . ? C28 C27 H27B 110.1 . . ? H27A C27 H27B 108.4 . . ? O10 C28 C27 108.0(2) . . ? O10 C28 H28A 110.1 . . ? C27 C28 H28A 110.1 . . ? O10 C28 H15B 110.1 . . ? C27 C28 H15B 110.1 . . ? H28A C28 H15B 108.4 . . ? K1 O16B H15 134(3) . . ? K1 O16B H16 116(3) . . ? H15 O16B H16 106(3) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O5 H1 N2 0.8400(10) 2.057(3) 2.895(2) 176(3) 3_755 O5 H2 N5 0.8400(10) 2.026(6) 2.854(2) 168(3) 4_565 O6 H3 O9 0.8399(10) 1.905(9) 2.716(2) 162(3) . O6 H4 N12 0.8399(10) 2.049(10) 2.859(2) 162(3) 4_666 O7 H5 O9 0.8400(10) 1.926(7) 2.754(2) 169(3) . O7 H6 N3 0.8400(10) 2.109(10) 2.915(2) 161(3) 3_655 O8 H7 N11 0.8399(10) 1.925(4) 2.760(2) 173(3) 3_655 O8 H8 N8 0.8399(10) 1.937(3) 2.776(2) 177(3) 4_666 O9 H9 O10 0.8400(10) 1.976(7) 2.800(2) 166(3) . O9 H10 O14 0.8400(10) 1.889(3) 2.728(3) 176(3) . O17 H17 O4 0.8399(10) 2.439(17) 3.185(2) 148(3) 1_556 O17 H17 O5 0.8399(10) 2.56(2) 3.221(2) 136(3) 1_556 O17 H18 N9 0.8400(10) 2.045(13) 2.823(3) 154(3) 4_566 N1 H1A O2 0.8799(10) 2.214(10) 3.053(2) 159(2) . N4 H4A O3 0.8800(10) 2.224(11) 3.045(2) 155(2) . N4 H4B O17 0.8799(10) 2.217(7) 3.074(2) 165(2) 4_665 N7 H7A O4 0.8799(10) 2.028(11) 2.866(2) 159(3) . N10 H10A O1 0.8800(10) 2.044(11) 2.880(2) 158(3) . _diffrn_measured_fraction_theta_max 0.914 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.490 _refine_diff_density_min -1.092 _refine_diff_density_rms 0.094 _shelx_res_file ; TITL Dy18K in P2(1)/n neutron CELL 0.71073 13.2831 24.0971 13.9960 90.000 112.895 90.000 ZERR 4.0000 0.0006 0.0012 0.0006 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C 0 0 0 0 0 0 0 0 6.64 0 0 0 0.916 12.011 SFAC H 0 0 0 0 0 0 0 0 -3.7390 0 0 0 0.78 1.0079 SFAC N 0 0 0 0 0 0 0 0 9.36 0 0 0 0.88 14.0067 SFAC O 0 0 0 0 0 0 0 0 5.803 0 0 0 0.89 15.9994 SFAC DY 0 0 0 0 0 0 0 0 16.9 0 0 0 1.773 162.50 SFAC K 0 0 0 0 0 0 0 0 3.67 0 0 0 2.376 39.0983 UNIT 112 184 48 68 4 4 MERG 2 OMIT -2 180 FMAP -2 GRID PLAN 20 TEMP -150 SIZE 0.32 0.27 0.21 BOND BOND $H EQIV $1 -x+2, -y, -z EQIV $2 x-1/2, -y+1/2, z-1/2 EQIV $3 x+1/2, -y+1/2, z+1/2 EQIV $4 -x+1, -y, -z EQIV $5 -x+2, -y, -z+1 EQIV $6 x, y, z+1 EQIV $7 x-1/2, -y+1/2, z+1/2 EQIV $8 x+1/2, -y+1/2, z-1/2 HTAB O5 N2_$1 HTAB O5 N5_$2 HTAB O6 O9 HTAB O6 N12_$3 HTAB O7 O9 HTAB O7 N3_$4 HTAB O8 N11_$4 HTAB O8 N8_$3 HTAB O9 O10 HTAB O9 O14 HTAB O16 O5_$6 HTAB O16 N6_$5 HTAB O17 O4_$6 HTAB O17 O5_$6 HTAB O17 N9_$7 HTAB N1 O2 HTAB N4 O3 HTAB N4 O17_$8 HTAB N7 O4 HTAB N10 O1 L.S. 10 ACTA 55 WGHT 0.100000 FVAR 0.73222 DY1 5 0.745897 0.133910 0.077121 11.00000 0.00913 0.00932 = 0.01371 0.00008 0.00253 0.00030 O1 4 0.769104 0.043759 0.023457 11.00000 0.01372 0.01375 = 0.02045 -0.00325 0.00208 0.00101 O2 4 0.932043 0.148285 0.137567 11.00000 0.00979 0.01725 = 0.02465 -0.00220 0.00464 -0.00101 O3 4 0.720120 0.228106 0.034181 11.00000 0.01487 0.01290 = 0.02145 0.00140 0.00300 0.00180 O4 4 0.575577 0.126349 -0.068225 11.00000 0.01401 0.01393 = 0.02243 -0.00073 0.00147 -0.00078 O5 4 0.792692 0.145361 -0.074514 11.00000 0.02001 0.01941 = 0.02178 0.00300 0.00714 0.00286 H1 2 0.865503 0.135356 -0.064714 11.00000 0.03279 0.03361 = 0.03846 0.00704 0.01782 0.00842 H2 2 0.780161 0.180580 -0.109925 11.00000 0.03259 0.03653 = 0.03810 0.01503 0.01288 0.01169 O6 4 0.774185 0.188929 0.230559 11.00000 0.05659 0.01117 = 0.02743 -0.00474 0.02506 -0.00449 H3 2 0.759552 0.170573 0.284773 11.00000 0.05157 0.02910 = 0.04214 -0.00336 0.02783 -0.00606 H4 2 0.779619 0.228571 0.240952 11.00000 0.04334 0.02275 = 0.03715 -0.00469 0.01337 -0.00280 O7 4 0.604097 0.105943 0.135531 11.00000 0.01045 0.05421 = 0.02115 -0.00015 0.00300 -0.00484 H5 2 0.625663 0.108517 0.208785 11.00000 0.03614 0.06794 = 0.03256 0.01029 0.01627 -0.00148 H6 2 0.524122 0.103449 0.103565 11.00000 0.01972 0.03604 = 0.04077 -0.00278 0.00991 -0.00256 O8 4 0.823616 0.079418 0.228065 11.00000 0.01775 0.01380 = 0.01851 0.00238 -0.00045 -0.00374 H7 2 0.797612 0.044352 0.242465 11.00000 0.03557 0.02198 = 0.03878 0.00616 0.00830 -0.00666 H8 2 0.889866 0.089979 0.286991 11.00000 0.02143 0.03620 = 0.02529 0.00003 -0.00278 -0.00723 O9 4 0.690013 0.127323 0.344833 11.00000 0.03308 0.03777 = 0.02339 0.00548 0.01410 -0.00115 H9 2 0.723358 0.097443 0.390246 11.00000 0.04435 0.04472 = 0.04213 0.00399 0.01697 0.00692 H10 2 0.641882 0.145712 0.371894 11.00000 0.04162 0.05697 = 0.03528 0.00326 0.01443 0.00639 O10 4 0.771605 0.040704 0.487105 11.00000 0.02877 0.02487 = 0.02947 0.00345 0.00970 -0.00289 O11 4 0.942943 0.073927 0.682934 11.00000 0.02869 0.03720 = 0.03819 -0.00265 0.01240 0.00347 O12 4 0.932576 0.186033 0.633151 11.00000 0.04257 0.03719 = 0.07788 -0.00269 0.01911 -0.00608 O13 4 0.731712 0.235846 0.537754 11.00000 0.08182 0.05316 = 0.03170 0.00995 0.01380 0.03339 O14 4 0.542037 0.176505 0.410105 11.00000 0.04054 0.08330 = 0.06119 0.01882 0.03074 0.02673 O15 4 0.558228 0.064556 0.452234 11.00000 0.02292 0.07409 = 0.03920 0.01825 0.00746 -0.00484 H15 2 0.755443 0.051659 0.836197 11.00000 0.09521 0.06680 = 0.06629 -0.00391 0.04020 0.01979 H16 2 0.768994 0.001160 0.776580 11.00000 0.06817 0.03670 = 0.05867 0.00009 0.02084 0.00249 O17 4 0.581074 0.145483 0.710318 11.00000 0.01970 0.03711 = 0.03758 0.00508 0.00999 0.00014 H17 2 0.606670 0.138555 0.780287 11.00000 0.05459 0.07124 = 0.05056 0.00959 0.01415 -0.00118 H18 2 0.506680 0.132338 0.679182 11.00000 0.02730 0.04177 = 0.04493 -0.00124 0.01033 0.00031 N1 3 0.950883 0.023939 0.102661 11.00000 0.01276 0.01767 = 0.03485 -0.00280 0.00402 0.00021 H1A 2 0.966789 0.064366 0.123103 11.00000 0.02527 0.02344 = 0.06154 -0.01014 -0.00062 -0.00199 H1B 2 1.011540 -0.003847 0.123540 11.00000 0.01957 0.03214 = 0.06926 -0.00691 0.00431 0.00227 N2 3 0.989425 -0.113098 0.050178 11.00000 0.02286 0.02339 = 0.03571 0.00419 0.01357 0.00889 N3 3 0.628911 -0.083579 -0.069582 11.00000 0.01620 0.02502 = 0.04095 -0.00656 0.00634 -0.00280 N4 3 0.964278 0.240517 0.162379 11.00000 0.01519 0.01535 = 0.03190 -0.00200 0.00432 -0.00230 H4A 2 0.883163 0.247720 0.125756 11.00000 0.02139 0.03006 = 0.05313 0.00407 0.00695 0.00678 H4B 2 1.016218 0.273550 0.188324 11.00000 0.02740 0.02120 = 0.05719 -0.00300 0.01069 -0.01009 N5 3 1.246866 0.258038 0.298204 11.00000 0.01984 0.02861 = 0.04532 -0.01667 0.00565 -0.00777 N6 3 1.184784 0.077445 0.236717 11.00000 0.02446 0.01984 = 0.04453 -0.00122 0.00556 0.00485 N7 3 0.545161 0.244413 -0.070887 11.00000 0.01556 0.01810 = 0.05146 -0.00186 -0.00385 0.00094 H7A 2 0.534180 0.203411 -0.082921 11.00000 0.02464 0.03143 = 0.05445 -0.00676 0.00218 -0.00643 H7B 2 0.486660 0.269885 -0.114719 11.00000 0.02723 0.03181 = 0.08069 0.00705 -0.01204 0.01576 N8 3 0.507813 0.386888 -0.103767 11.00000 0.02388 0.02413 = 0.02927 0.00059 -0.00321 0.01167 N9 3 0.853644 0.362415 0.093272 11.00000 0.01857 0.02786 = 0.03209 -0.00170 0.00209 -0.00428 N10 3 0.536828 0.035061 -0.089669 11.00000 0.01752 0.01467 = 0.03994 -0.00113 -0.00164 0.00349 H10A 2 0.617049 0.026969 -0.049132 11.00000 0.02097 0.02613 = 0.04644 -0.00079 -0.00204 0.00658 H10B 2 0.485120 0.003801 -0.115394 11.00000 0.03683 0.02058 = 0.06888 0.00124 -0.00199 -0.00127 N11 3 0.265062 0.019543 -0.255907 11.00000 0.02477 0.01952 = 0.04772 0.00038 0.00123 -0.00936 N12 3 0.317266 0.198677 -0.203052 11.00000 0.02263 0.01511 = 0.03550 0.00210 0.00387 0.00464 K1 6 0.738148 0.126931 0.628039 11.00000 0.03338 0.03551 = 0.05595 0.00936 0.02655 0.01509 C1 1 0.847691 0.008365 0.048987 11.00000 0.01449 0.01144 = 0.01889 -0.00070 0.00534 -0.00037 C2 1 0.826537 -0.048635 0.018100 11.00000 0.01454 0.01170 = 0.02367 -0.00119 0.00752 0.00245 C3 1 0.914075 -0.085101 0.034277 11.00000 0.01629 0.01263 = 0.02779 0.00053 0.00956 0.00290 C4 1 0.718392 -0.067533 -0.030861 11.00000 0.01391 0.01376 = 0.02717 -0.00417 0.00618 -0.00029 C5 1 0.999419 0.188017 0.171110 11.00000 0.01327 0.01392 = 0.01451 -0.00091 0.00303 -0.00112 C6 1 1.114083 0.177529 0.219255 11.00000 0.00955 0.01737 = 0.02251 -0.00278 0.00304 -0.00028 C7 1 1.188898 0.220848 0.263207 11.00000 0.01205 0.02118 = 0.02717 -0.00819 0.00318 -0.00384 C8 1 1.152884 0.122401 0.228859 11.00000 0.01592 0.01935 = 0.02489 -0.00173 0.00378 0.00245 C9 1 0.645236 0.262555 -0.012648 11.00000 0.01433 0.01167 = 0.02369 0.00032 0.00513 0.00198 C10 1 0.664341 0.321023 -0.006142 11.00000 0.01564 0.01111 = 0.02188 0.00135 0.00160 0.00308 C11 1 0.579814 0.357846 -0.059093 11.00000 0.01921 0.01528 = 0.02112 -0.00123 0.00070 0.00485 C12 1 0.768829 0.342532 0.048693 11.00000 0.01623 0.01802 = 0.02039 -0.00117 0.00232 -0.00133 C13 1 0.505561 0.088062 -0.106896 11.00000 0.01628 0.01142 = 0.01866 -0.00078 0.00436 -0.00026 C14 1 0.394415 0.100057 -0.169135 11.00000 0.01142 0.01310 = 0.02154 0.00005 0.00098 -0.00172 C15 1 0.322081 0.056552 -0.216858 11.00000 0.01536 0.01254 = 0.03062 0.00170 0.00210 -0.00451 C16 1 0.353769 0.154119 -0.186923 11.00000 0.01532 0.01463 = 0.02171 0.00124 0.00252 0.00143 C17 1 0.883250 0.023867 0.521244 11.00000 0.03434 0.02403 = 0.03910 0.00381 0.01681 0.00875 H17A 2 0.923224 0.054457 0.489177 11.00000 0.04369 0.05461 = 0.04603 0.00849 0.01941 -0.00011 H17B 2 0.886814 -0.017076 0.487420 11.00000 0.07770 0.03724 = 0.06485 -0.00941 0.02907 0.01483 C18 1 0.939074 0.020962 0.636760 11.00000 0.03970 0.03025 = 0.03570 0.00967 0.01454 0.01285 H18A 2 0.894495 -0.006853 0.668064 11.00000 0.08228 0.04556 = 0.04001 0.01610 0.02577 0.00401 H18B 2 1.022304 0.003790 0.659451 11.00000 0.05104 0.07145 = 0.05460 0.00820 0.01259 0.02792 C19 1 1.035758 0.105098 0.690801 11.00000 0.02754 0.05346 = 0.05020 -0.00296 0.01618 0.00181 H19A 2 1.048488 0.102957 0.618237 11.00000 0.10004 0.07806 = 0.12478 -0.02678 0.09776 -0.02445 H19B 2 1.107151 0.088760 0.749714 11.00000 0.04391 0.10148 = 0.10257 -0.00122 0.01219 0.01185 C20 1 1.021878 0.163579 0.717305 11.00000 0.03213 0.04850 = 0.05155 -0.00828 0.00678 -0.01178 H20A 2 1.006996 0.166266 0.784698 11.00000 0.08271 0.07318 = 0.04877 -0.01129 0.00669 -0.00713 H20B 2 1.097316 0.187520 0.725897 11.00000 0.05307 0.08748 = 0.08047 -0.02285 0.01854 -0.03363 C21 1 0.918535 0.243727 0.643474 11.00000 0.06999 0.04149 = 0.07596 0.00450 0.00961 -0.01661 H21A 2 0.995265 0.266588 0.649036 11.00000 0.10958 0.10050 = 0.16269 0.02314 0.03800 -0.06455 H21B 2 0.900450 0.251211 0.708236 11.00000 0.09450 0.06842 = 0.09284 -0.02233 0.01622 0.01046 C22 1 0.828856 0.263355 0.550700 11.00000 0.11421 0.03047 = 0.06655 0.01299 0.02656 0.00040 H22A 2 0.821725 0.307898 0.549988 11.00000 0.21365 0.04710 = 0.15391 0.00808 0.00047 0.01169 H22B 2 0.849668 0.255580 0.482614 11.00000 0.17611 0.11851 = 0.07999 0.01563 0.06917 -0.04801 C23 1 0.641829 0.259351 0.456020 11.00000 0.10393 0.04627 = 0.07293 0.00552 0.00141 0.05311 H23B 2 0.656385 0.257510 0.389854 11.00000 0.13264 0.07769 = 0.06370 0.03273 0.01452 0.01320 H23A 2 0.638010 0.304146 0.468559 11.00000 0.21401 0.08172 = 0.13969 -0.00989 -0.00320 0.10090 C24 1 0.538201 0.229234 0.447437 11.00000 0.09170 0.13698 = 0.04843 0.01395 0.02947 0.08810 H24A 2 0.532952 0.228495 0.521287 11.00000 0.10411 0.26058 = 0.05941 -0.01149 0.04856 0.06840 H24B 2 0.468160 0.250933 0.393576 11.00000 0.10160 0.13287 = 0.12167 -0.01090 0.01818 0.08774 C25 1 0.451369 0.144419 0.408398 11.00000 0.03255 0.15678 = 0.12700 0.09023 0.04304 0.04630 H25A 2 0.374811 0.160020 0.342865 11.00000 0.03047 0.16830 = 0.23301 0.11700 0.03680 0.04631 H25B 2 0.445458 0.144653 0.479028 11.00000 0.11911 0.18636 = 0.18208 0.09608 0.11953 0.09702 C26 1 0.464370 0.085392 0.374626 11.00000 0.02110 0.10949 = 0.10251 0.06194 -0.00533 -0.01416 H26A 2 0.393248 0.060490 0.366347 11.00000 0.04351 0.18103 = 0.15091 0.09690 -0.00398 -0.04020 H26B 2 0.472142 0.084603 0.301548 11.00000 0.07064 0.14592 = 0.06128 0.00434 -0.02016 -0.05049 C27 1 0.587487 0.012372 0.422225 11.00000 0.04130 0.07299 = 0.03850 -0.00950 0.01198 -0.03195 H27A 2 0.584752 0.015157 0.343143 11.00000 0.08118 0.11987 = 0.03359 -0.00863 0.02215 -0.02995 H27B 2 0.529384 -0.019663 0.421324 11.00000 0.06629 0.10839 = 0.08936 -0.02474 0.02321 -0.06470 C28 1 0.700941 -0.001461 0.494489 11.00000 0.04526 0.03501 = 0.05061 0.00024 0.02062 -0.01100 H28A 2 0.706877 -0.004407 0.574722 11.00000 0.06498 0.06527 = 0.06965 0.01960 0.02964 -0.01106 H15B 2 0.722753 -0.040522 0.471159 11.00000 0.10436 0.03181 = 0.16159 -0.01484 0.06749 -0.00937 O16 4 0.756678 0.039062 0.773846 11.00000 0.11762 0.03039 = 0.06748 0.00677 0.06224 0.00523 HKLF 4 END ; # start Validation Reply Form _vrf_PLAT420_kdy ; PROBLEM: D-H Without Acceptor >O16A - H16 ... ? Check RESPONSE: There is no acceptor for this group. See manuscript. ; _database_code_depnum_ccdc_archive 'CCDC 962331' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_KEr _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common '[Er(cdm)4(H2O)4][K(18c6)(H2O)2].H2O' _chemical_melting_point ? _chemical_formula_moiety ; C16 H16 Er N12 O8, C12 H28 K O8, H2 O ; _chemical_formula_sum 'C28 H46 Er K N12 O17' _chemical_formula_weight 1029.13 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.2705(8) _cell_length_b 24.0464(14) _cell_length_c 13.9735(8) _cell_angle_alpha 90.00 _cell_angle_beta 112.890(2) _cell_angle_gamma 90.00 _cell_volume 4107.9(4) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 9983 _cell_measurement_theta_min 2.38 _cell_measurement_theta_max 30.06 _exptl_crystal_description block _exptl_crystal_colour pink _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.664 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2084 _exptl_absorpt_coefficient_mu 2.229 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.5520 _exptl_absorpt_correction_T_max 0.7460 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 36187 _diffrn_reflns_av_R_equivalents 0.0251 _diffrn_reflns_av_sigmaI/netI 0.0292 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.47 _diffrn_reflns_theta_max 30.08 _reflns_number_total 11706 _reflns_number_gt 10490 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+4.7638P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11706 _refine_ls_number_parameters 608 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0317 _refine_ls_R_factor_gt 0.0267 _refine_ls_wR_factor_ref 0.0590 _refine_ls_wR_factor_gt 0.0570 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Er1 Er 0.745948(7) 0.133768(3) 0.076675(7) 0.00875(3) Uani 1 1 d . . . O1 O 0.76933(12) 0.04421(6) 0.02353(11) 0.0134(3) Uani 1 1 d . . . O2 O 0.93076(12) 0.14811(6) 0.13632(11) 0.0128(3) Uani 1 1 d . . . O3 O 0.72028(12) 0.22730(6) 0.03448(12) 0.0133(3) Uani 1 1 d . . . O4 O 0.57695(12) 0.12644(6) -0.06785(12) 0.0136(3) Uani 1 1 d . . . O5 O 0.79132(13) 0.14495(6) -0.07422(12) 0.0141(3) Uani 1 1 d D . . H1 H 0.8549(9) 0.1351(10) -0.066(2) 0.021 Uiso 1 1 d D . . H2 H 0.784(2) 0.1759(5) -0.1042(19) 0.021 Uiso 1 1 d D . . O6 O 0.77390(16) 0.18818(6) 0.22819(13) 0.0232(4) Uani 1 1 d D . . H3 H 0.760(2) 0.1741(12) 0.2766(16) 0.035 Uiso 1 1 d D . . H4 H 0.779(3) 0.22280(19) 0.237(2) 0.035 Uiso 1 1 d D . . O7 O 0.60557(13) 0.10587(8) 0.13417(13) 0.0234(4) Uani 1 1 d D . . H5 H 0.630(3) 0.1086(13) 0.1992(3) 0.035 Uiso 1 1 d D . . H6 H 0.5370(2) 0.1049(13) 0.106(2) 0.035 Uiso 1 1 d D . . O8 O 0.82338(12) 0.07988(6) 0.22676(11) 0.0135(3) Uani 1 1 d D . . H7 H 0.802(2) 0.0488(5) 0.239(2) 0.020 Uiso 1 1 d D . . H8 H 0.8817(12) 0.0892(11) 0.2757(14) 0.020 Uiso 1 1 d D . . O9 O 0.69050(15) 0.12732(7) 0.34395(13) 0.0219(3) Uani 1 1 d D . . H9 H 0.713(2) 0.0985(7) 0.380(2) 0.033 Uiso 1 1 d D . . H10 H 0.6428(18) 0.1410(12) 0.363(2) 0.033 Uiso 1 1 d D . . O10 O 0.77230(14) 0.04082(6) 0.48727(13) 0.0219(3) Uani 1 1 d . A . O11 O 0.94348(15) 0.07313(7) 0.68459(14) 0.0257(4) Uani 1 1 d . A . O12 O 0.93167(18) 0.18578(8) 0.63241(18) 0.0400(5) Uani 1 1 d . A . O13 O 0.7289(2) 0.23514(9) 0.53852(16) 0.0448(6) Uani 1 1 d . A . O14 O 0.54041(18) 0.17473(10) 0.40776(19) 0.0472(6) Uani 1 1 d . A . O15 O 0.55804(16) 0.06299(10) 0.45158(16) 0.0396(5) Uani 1 1 d . A . O16A O 0.743(2) 0.0386(5) 0.7669(7) 0.033(3) Uani 0.61(11) 1 d PD A 1 H15 H 0.767(3) 0.0060(3) 0.777(3) 0.049 Uiso 1 1 d D . . H16 H 0.748(2) 0.0476(15) 0.8268(13) 0.049 Uiso 1 1 d D . . O17 O 0.58048(15) 0.14661(7) 0.70873(14) 0.0235(4) Uani 1 1 d D A . H17 H 0.606(3) 0.1376(12) 0.7718(6) 0.035 Uiso 1 1 d D . . H18 H 0.5171(10) 0.1332(11) 0.683(2) 0.035 Uiso 1 1 d D . . N1 N 0.94970(15) 0.02448(7) 0.10238(15) 0.0165(4) Uani 1 1 d D . . H1A H 0.962(2) 0.0600(3) 0.118(2) 0.025 Uiso 1 1 d D . . H1B H 1.0034(15) 0.0001(9) 0.123(2) 0.025 Uiso 1 1 d D . . N2 N 0.98939(16) -0.11268(8) 0.04977(16) 0.0196(4) Uani 1 1 d . . . N3 N 0.62842(16) -0.08384(8) -0.06910(16) 0.0203(4) Uani 1 1 d . . . N4 N 0.96300(16) 0.24033(7) 0.16209(15) 0.0160(4) Uani 1 1 d D . . H4A H 0.8928(5) 0.2472(11) 0.129(2) 0.024 Uiso 1 1 d D . . H4B H 1.0069(18) 0.2692(7) 0.183(2) 0.024 Uiso 1 1 d D . . N5 N 1.24626(17) 0.25757(8) 0.29916(17) 0.0238(4) Uani 1 1 d . . . N6 N 1.18400(16) 0.07713(8) 0.23608(16) 0.0226(4) Uani 1 1 d . . . N7 N 0.54428(17) 0.24357(8) -0.06986(19) 0.0270(5) Uani 1 1 d D . . H7A H 0.537(3) 0.20724(18) -0.077(3) 0.041 Uiso 1 1 d D . . H7B H 0.4902(17) 0.2663(10) -0.104(2) 0.041 Uiso 1 1 d D . . N8 N 0.50632(17) 0.38638(8) -0.10374(16) 0.0229(4) Uani 1 1 d . . . N9 N 0.85319(17) 0.36191(8) 0.09217(17) 0.0223(4) Uani 1 1 d . . . N10 N 0.53756(16) 0.03511(7) -0.08915(16) 0.0203(4) Uani 1 1 d D . . H10A H 0.6072(6) 0.0290(12) -0.051(2) 0.031 Uiso 1 1 d D . . H10B H 0.4889(18) 0.0083(8) -0.112(2) 0.031 Uiso 1 1 d D . . N11 N 0.26561(17) 0.01950(8) -0.25529(17) 0.0260(5) Uani 1 1 d . . . N12 N 0.31698(16) 0.19873(7) -0.20426(16) 0.0202(4) Uani 1 1 d . . . K1 K 0.73835(5) 0.12643(2) 0.62748(5) 0.03071(13) Uani 1 1 d . . . C1 C 0.84677(17) 0.00866(8) 0.04835(15) 0.0111(4) Uani 1 1 d . . . C2 C 0.82589(17) -0.04823(8) 0.01761(16) 0.0121(4) Uani 1 1 d . . . C3 C 0.91411(18) -0.08494(8) 0.03422(16) 0.0132(4) Uani 1 1 d . . . C4 C 0.71703(18) -0.06789(8) -0.03089(17) 0.0141(4) Uani 1 1 d . . . C5 C 0.99867(17) 0.18782(8) 0.17074(15) 0.0111(4) Uani 1 1 d . . . C6 C 1.11298(17) 0.17738(8) 0.21894(16) 0.0132(4) Uani 1 1 d . . . C7 C 1.18784(18) 0.22084(9) 0.26310(17) 0.0162(4) Uani 1 1 d . . . C8 C 1.15204(18) 0.12206(9) 0.22864(17) 0.0154(4) Uani 1 1 d . . . C9 C 0.64498(17) 0.26188(8) -0.01227(16) 0.0135(4) Uani 1 1 d . . . C10 C 0.66385(17) 0.32023(8) -0.00549(16) 0.0130(4) Uani 1 1 d . . . C11 C 0.57852(19) 0.35728(8) -0.05905(17) 0.0156(4) Uani 1 1 d . . . C12 C 0.76889(18) 0.34234(8) 0.04908(16) 0.0137(4) Uani 1 1 d . . . C13 C 0.50610(17) 0.08805(8) -0.10658(15) 0.0114(4) Uani 1 1 d . . . C14 C 0.39496(17) 0.10005(8) -0.16965(16) 0.0125(4) Uani 1 1 d . . . C15 C 0.32213(18) 0.05638(8) -0.21707(17) 0.0154(4) Uani 1 1 d . . . C16 C 0.35387(17) 0.15480(8) -0.18753(16) 0.0137(4) Uani 1 1 d . . . C17 C 0.8837(2) 0.02353(10) 0.52131(19) 0.0225(5) Uani 1 1 d . . . H17A H 0.9240 0.0501 0.4951 0.027 Uiso 1 1 calc R A . H17B H 0.8867 -0.0134 0.4913 0.027 Uiso 1 1 calc R . . C18 C 0.9392(2) 0.02020(10) 0.6380(2) 0.0254(5) Uani 1 1 d . A . H18A H 0.8989 -0.0061 0.6646 0.030 Uiso 1 1 calc R . . H18B H 1.0145 0.0058 0.6575 0.030 Uiso 1 1 calc R . . C19 C 1.0361(2) 0.10505(12) 0.6906(2) 0.0343(6) Uani 1 1 d . . . H19A H 1.0445 0.1036 0.6233 0.041 Uiso 1 1 calc R A . H19B H 1.1030 0.0895 0.7448 0.041 Uiso 1 1 calc R . . C20 C 1.0214(2) 0.16331(12) 0.7162(2) 0.0337(6) Uani 1 1 d . A . H20A H 1.0072 0.1648 0.7807 0.040 Uiso 1 1 calc R . . H20B H 1.0883 0.1851 0.7273 0.040 Uiso 1 1 calc R . . C21 C 0.9188(3) 0.24282(13) 0.6420(3) 0.0537(10) Uani 1 1 d . . . H21A H 0.9865 0.2626 0.6482 0.064 Uiso 1 1 calc R A . H21B H 0.9047 0.2504 0.7053 0.064 Uiso 1 1 calc R . . C22 C 0.8260(4) 0.26273(13) 0.5494(3) 0.0588(11) Uani 1 1 d . A . H22A H 0.8166 0.3032 0.5556 0.071 Uiso 1 1 calc R . . H22B H 0.8419 0.2563 0.4867 0.071 Uiso 1 1 calc R . . C23 C 0.6363(4) 0.25807(14) 0.4579(3) 0.0705(15) Uani 1 1 d . . . H23B H 0.6469 0.2564 0.3916 0.085 Uiso 1 1 calc R A . H23A H 0.6284 0.2976 0.4734 0.085 Uiso 1 1 calc R . . C24 C 0.5366(4) 0.2278(2) 0.4468(3) 0.0727(15) Uani 1 1 d . A . H24A H 0.5307 0.2249 0.5151 0.087 Uiso 1 1 calc R . . H24B H 0.4716 0.2481 0.3988 0.087 Uiso 1 1 calc R . . C25 C 0.4488(3) 0.1420(2) 0.4011(4) 0.0859(19) Uani 1 1 d . . . H25A H 0.3813 0.1578 0.3480 0.103 Uiso 1 1 calc R A . H25B H 0.4409 0.1424 0.4687 0.103 Uiso 1 1 calc R . . C26 C 0.4635(3) 0.0851(2) 0.3733(3) 0.0748(16) Uani 1 1 d . A . H26A H 0.3989 0.0624 0.3667 0.090 Uiso 1 1 calc R . . H26B H 0.4715 0.0845 0.3058 0.090 Uiso 1 1 calc R . . C27 C 0.5877(3) 0.01124(14) 0.4218(2) 0.0415(8) Uani 1 1 d . . . H27A H 0.5842 0.0134 0.3498 0.050 Uiso 1 1 calc R A . H27B H 0.5367 -0.0182 0.4246 0.050 Uiso 1 1 calc R . . C28 C 0.7009(2) -0.00206(11) 0.4948(2) 0.0339(6) Uani 1 1 d . A . H28A H 0.7043 -0.0042 0.5667 0.041 Uiso 1 1 calc R . . H15B H 0.7237 -0.0385 0.4768 0.041 Uiso 1 1 calc R . . O16B O 0.774(6) 0.0408(5) 0.782(4) 0.040(6) Uani 0.39(11) 1 d PD A 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 Er1 0.00767(5) 0.00689(4) 0.00991(4) -0.00036(3) 0.00149(3) 0.00014(3) O1 0.0123(7) 0.0095(6) 0.0149(7) -0.0011(5) 0.0013(6) 0.0030(5) O2 0.0100(7) 0.0113(6) 0.0146(7) -0.0020(5) 0.0021(6) -0.0024(5) O3 0.0113(7) 0.0092(6) 0.0160(7) 0.0012(5) 0.0015(6) 0.0019(5) O4 0.0113(7) 0.0099(6) 0.0148(7) -0.0008(5) 0.0000(6) -0.0017(5) O5 0.0140(8) 0.0151(7) 0.0132(7) 0.0035(5) 0.0053(6) 0.0033(6) O6 0.0469(11) 0.0095(7) 0.0207(8) -0.0030(6) 0.0214(8) -0.0041(7) O7 0.0102(8) 0.0435(10) 0.0152(8) 0.0009(7) 0.0036(6) -0.0032(7) O8 0.0121(8) 0.0111(6) 0.0127(7) 0.0016(5) -0.0002(6) -0.0039(5) O9 0.0252(10) 0.0247(8) 0.0206(8) 0.0059(6) 0.0139(7) 0.0045(7) O10 0.0211(9) 0.0179(7) 0.0265(9) 0.0039(6) 0.0091(7) -0.0019(6) O11 0.0225(9) 0.0276(9) 0.0272(9) -0.0005(7) 0.0100(7) 0.0025(7) O12 0.0349(12) 0.0284(10) 0.0512(13) 0.0025(9) 0.0109(10) -0.0042(8) O13 0.0616(16) 0.0397(12) 0.0275(10) 0.0090(9) 0.0112(10) 0.0234(11) O14 0.0325(13) 0.0658(15) 0.0521(14) 0.0106(12) 0.0258(11) 0.0194(11) O15 0.0179(10) 0.0659(14) 0.0320(11) 0.0168(10) 0.0066(8) -0.0002(9) O16A 0.048(7) 0.020(2) 0.037(3) 0.008(3) 0.023(3) 0.006(2) O17 0.0172(9) 0.0269(8) 0.0238(9) 0.0027(7) 0.0052(7) -0.0010(7) N1 0.0110(9) 0.0103(7) 0.0241(10) -0.0024(7) 0.0024(7) 0.0009(6) N2 0.0178(10) 0.0154(8) 0.0257(10) 0.0002(7) 0.0086(8) 0.0033(7) N3 0.0149(10) 0.0150(8) 0.0293(11) -0.0030(7) 0.0066(8) 0.0009(7) N4 0.0105(9) 0.0107(8) 0.0222(9) -0.0008(7) 0.0012(7) -0.0007(6) N5 0.0128(10) 0.0226(9) 0.0320(11) -0.0099(8) 0.0043(8) 0.0001(7) N6 0.0143(10) 0.0196(9) 0.0287(11) -0.0006(8) 0.0027(8) 0.0019(7) N7 0.0121(10) 0.0107(8) 0.0443(13) -0.0013(8) -0.0043(9) 0.0018(7) N8 0.0220(11) 0.0158(8) 0.0234(10) -0.0017(7) 0.0005(8) 0.0062(8) N9 0.0185(10) 0.0173(9) 0.0265(10) 0.0021(8) 0.0036(8) -0.0015(7) N10 0.0130(10) 0.0105(8) 0.0289(11) -0.0004(7) -0.0013(8) 0.0010(7) N11 0.0192(11) 0.0144(9) 0.0343(12) 0.0033(8) -0.0006(9) -0.0036(7) N12 0.0158(10) 0.0146(8) 0.0248(10) 0.0012(7) 0.0021(8) 0.0019(7) K1 0.0250(3) 0.0271(3) 0.0467(4) 0.0071(2) 0.0212(3) 0.0067(2) C1 0.0117(10) 0.0102(8) 0.0112(9) 0.0004(7) 0.0043(7) 0.0003(7) C2 0.0101(10) 0.0086(8) 0.0167(10) -0.0013(7) 0.0042(8) 0.0009(7) C3 0.0149(10) 0.0092(8) 0.0161(9) -0.0012(7) 0.0068(8) -0.0017(7) C4 0.0162(11) 0.0088(8) 0.0173(10) -0.0010(7) 0.0065(8) 0.0025(7) C5 0.0106(10) 0.0131(8) 0.0092(8) -0.0001(7) 0.0035(7) -0.0005(7) C6 0.0100(10) 0.0135(9) 0.0145(9) -0.0019(7) 0.0030(8) -0.0006(7) C7 0.0105(10) 0.0186(10) 0.0175(10) -0.0034(8) 0.0033(8) 0.0018(8) C8 0.0096(10) 0.0185(10) 0.0151(10) -0.0026(7) 0.0014(8) -0.0023(7) C9 0.0111(10) 0.0115(8) 0.0157(10) -0.0012(7) 0.0030(8) 0.0012(7) C10 0.0123(10) 0.0094(8) 0.0134(9) 0.0000(7) 0.0006(8) 0.0022(7) C11 0.0173(11) 0.0109(9) 0.0161(10) -0.0029(7) 0.0037(8) -0.0010(7) C12 0.0153(11) 0.0101(8) 0.0142(9) 0.0022(7) 0.0043(8) 0.0024(7) C13 0.0110(10) 0.0110(8) 0.0118(9) -0.0003(7) 0.0039(7) -0.0005(7) C14 0.0093(10) 0.0100(8) 0.0154(9) 0.0019(7) 0.0017(8) -0.0007(7) C15 0.0106(10) 0.0124(9) 0.0201(10) 0.0057(8) 0.0026(8) 0.0023(7) C16 0.0089(10) 0.0145(9) 0.0142(9) -0.0007(7) 0.0007(8) -0.0024(7) C17 0.0253(13) 0.0191(10) 0.0247(12) 0.0024(9) 0.0115(10) 0.0068(9) C18 0.0287(14) 0.0207(11) 0.0266(12) 0.0064(9) 0.0104(10) 0.0092(9) C19 0.0168(13) 0.0431(16) 0.0416(16) 0.0008(13) 0.0098(12) 0.0046(11) C20 0.0333(16) 0.0396(15) 0.0254(13) -0.0076(11) 0.0082(12) -0.0144(12) C21 0.064(3) 0.0317(16) 0.056(2) 0.0030(15) 0.0142(19) -0.0104(16) C22 0.094(3) 0.0236(14) 0.049(2) 0.0090(14) 0.018(2) 0.0046(17) C23 0.093(3) 0.0353(17) 0.048(2) -0.0033(15) -0.010(2) 0.046(2) C24 0.065(3) 0.110(4) 0.0370(19) 0.002(2) 0.0130(19) 0.069(3) C25 0.031(2) 0.134(4) 0.105(4) 0.078(3) 0.041(2) 0.039(2) C26 0.0156(16) 0.107(4) 0.079(3) 0.058(3) -0.0067(17) -0.0114(18) C27 0.0329(17) 0.059(2) 0.0313(15) -0.0061(14) 0.0117(13) -0.0242(14) C28 0.0384(17) 0.0244(12) 0.0419(16) -0.0001(11) 0.0188(13) -0.0119(11) O16B 0.073(16) 0.023(4) 0.040(9) -0.009(3) 0.038(11) -0.007(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Er1 O2 2.2888(15) . ? Er1 O3 2.3164(13) . ? Er1 O8 2.3360(14) . ? Er1 O1 2.3377(14) . ? Er1 O4 2.3697(14) . ? Er1 O6 2.3920(16) . ? Er1 O7 2.3938(17) . ? Er1 O5 2.4224(16) . ? O1 C1 1.277(2) . ? O2 C5 1.272(2) . ? O3 C9 1.268(2) . ? O4 C13 1.278(2) . ? O5 H1 0.8400(10) . ? O5 H2 0.8399(10) . ? O6 H3 0.8399(10) . ? O6 H4 0.8399(10) . ? O7 H5 0.8400(10) . ? O7 H6 0.8399(10) . ? O8 H7 0.8399(10) . ? O8 H8 0.8399(10) . ? O9 H9 0.8400(10) . ? O9 H10 0.8400(10) . ? O10 C17 1.428(3) . ? O10 C28 1.432(3) . ? O10 K1 2.9943(18) . ? O11 C18 1.421(3) . ? O11 C19 1.423(3) . ? O11 K1 2.8285(18) . ? O12 C21 1.395(4) . ? O12 C20 1.412(4) . ? O12 K1 2.913(2) . ? O13 C22 1.404(5) . ? O13 C23 1.417(4) . ? O13 K1 2.876(2) . ? O14 C24 1.397(5) . ? O14 C25 1.421(5) . ? O14 K1 3.377(2) . ? O15 C26 1.409(4) . ? O15 C27 1.416(4) . ? O15 K1 3.085(2) . ? O16A K1 2.858(14) . ? O16A H15 0.8400(10) . ? O16A H16 0.8400(10) . ? O17 K1 2.786(2) . ? O17 H17 0.8400(10) . ? O17 H18 0.8400(10) . ? N1 C1 1.334(3) . ? N1 H1A 0.8799(10) . ? N1 H1B 0.8799(10) . ? N2 C3 1.149(3) . ? N3 C4 1.152(3) . ? N4 C5 1.337(3) . ? N4 H4A 0.8800(10) . ? N4 H4B 0.8800(10) . ? N5 C7 1.154(3) . ? N6 C8 1.150(3) . ? N7 C9 1.338(3) . ? N7 H7A 0.8800(10) . ? N7 H7B 0.8799(10) . ? N8 C11 1.154(3) . ? N9 C12 1.145(3) . ? N10 C13 1.332(3) . ? N10 H10A 0.8799(10) . ? N10 H10B 0.8799(10) . ? N11 C15 1.150(3) . ? N12 C16 1.150(3) . ? K1 O16B 2.89(3) . ? C1 C2 1.428(3) . ? C2 C3 1.411(3) . ? C2 C4 1.417(3) . ? C5 C6 1.422(3) . ? C6 C7 1.408(3) . ? C6 C8 1.415(3) . ? C9 C10 1.422(3) . ? C10 C11 1.406(3) . ? C10 C12 1.407(3) . ? C13 C14 1.423(3) . ? C14 C15 1.406(3) . ? C14 C16 1.410(3) . ? C17 C18 1.508(3) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.477(4) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.476(5) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.464(7) . ? C23 H23B 0.9900 . ? C23 H23A 0.9900 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.457(7) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.486(4) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H15B 0.9900 . ? O16B H15 0.8400(11) . ? O16B H16 0.8400(10) . ? 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 O2 Er1 O3 88.68(5) . . ? O2 Er1 O8 73.85(5) . . ? O3 Er1 O8 137.47(5) . . ? O2 Er1 O1 89.92(5) . . ? O3 Er1 O1 146.94(5) . . ? O8 Er1 O1 73.01(5) . . ? O2 Er1 O4 147.82(5) . . ? O3 Er1 O4 81.87(5) . . ? O8 Er1 O4 131.59(5) . . ? O1 Er1 O4 81.91(5) . . ? O2 Er1 O6 79.63(6) . . ? O3 Er1 O6 69.57(5) . . ? O8 Er1 O6 69.28(5) . . ? O1 Er1 O6 142.29(5) . . ? O4 Er1 O6 124.37(6) . . ? O2 Er1 O7 141.59(5) . . ? O3 Er1 O7 107.52(6) . . ? O8 Er1 O7 70.80(6) . . ? O1 Er1 O7 93.74(6) . . ? O4 Er1 O7 70.31(5) . . ? O6 Er1 O7 74.29(6) . . ? O2 Er1 O5 72.92(5) . . ? O3 Er1 O5 74.48(5) . . ? O8 Er1 O5 132.19(5) . . ? O1 Er1 O5 73.56(5) . . ? O4 Er1 O5 74.91(5) . . ? O6 Er1 O5 134.77(5) . . ? O7 Er1 O5 144.35(5) . . ? C1 O1 Er1 136.29(13) . . ? C5 O2 Er1 138.77(13) . . ? C9 O3 Er1 140.90(13) . . ? C13 O4 Er1 135.33(13) . . ? Er1 O5 H1 115(2) . . ? Er1 O5 H2 121(2) . . ? H1 O5 H2 103(3) . . ? Er1 O6 H3 119(2) . . ? Er1 O6 H4 130(2) . . ? H3 O6 H4 108(3) . . ? Er1 O7 H5 109(2) . . ? Er1 O7 H6 134(2) . . ? H5 O7 H6 113(3) . . ? Er1 O8 H7 127.9(18) . . ? Er1 O8 H8 121.9(18) . . ? H7 O8 H8 110(3) . . ? H9 O9 H10 106(3) . . ? C17 O10 C28 113.26(19) . . ? C17 O10 K1 112.47(13) . . ? C28 O10 K1 100.07(15) . . ? C18 O11 C19 112.9(2) . . ? C18 O11 K1 114.49(14) . . ? C19 O11 K1 119.10(15) . . ? C21 O12 C20 113.1(2) . . ? C21 O12 K1 110.1(2) . . ? C20 O12 K1 106.41(16) . . ? C22 O13 C23 112.2(3) . . ? C22 O13 K1 119.94(17) . . ? C23 O13 K1 125.1(2) . . ? C24 O14 C25 111.8(3) . . ? C24 O14 K1 95.34(19) . . ? C25 O14 K1 102.3(2) . . ? C26 O15 C27 111.6(3) . . ? C26 O15 K1 127.8(2) . . ? C27 O15 K1 116.80(16) . . ? K1 O16A H15 135(3) . . ? K1 O16A H16 117(3) . . ? H15 O16A H16 101(3) . . ? K1 O17 H17 109(2) . . ? K1 O17 H18 123(2) . . ? H17 O17 H18 107(3) . . ? C1 N1 H1A 118.1(18) . . ? C1 N1 H1B 121.1(18) . . ? H1A N1 H1B 121(3) . . ? C5 N4 H4A 119.3(18) . . ? C5 N4 H4B 123.3(18) . . ? H4A N4 H4B 117(3) . . ? C9 N7 H7A 116(2) . . ? C9 N7 H7B 122(2) . . ? H7A N7 H7B 122(3) . . ? C13 N10 H10A 116.7(19) . . ? C13 N10 H10B 120.1(19) . . ? H10A N10 H10B 123(3) . . ? O17 K1 O11 139.25(6) . . ? O17 K1 O16A 70.7(4) . . ? O11 K1 O16A 73.2(5) . . ? O17 K1 O13 96.01(6) . . ? O11 K1 O13 114.14(7) . . ? O16A K1 O13 162.15(14) . . ? O17 K1 O16B 75.5(8) . . ? O11 K1 O16B 66.8(11) . . ? O16A K1 O16B 7.7(10) . . ? O13 K1 O16B 159.8(7) . . ? O17 K1 O12 134.42(6) . . ? O11 K1 O12 58.21(6) . . ? O16A K1 O12 124.2(6) . . ? O13 K1 O12 56.96(7) . . ? O16B K1 O12 116.5(13) . . ? O17 K1 O10 135.62(5) . . ? O11 K1 O10 59.99(5) . . ? O16A K1 O10 88.28(13) . . ? O13 K1 O10 109.53(6) . . ? O16B K1 O10 88.6(2) . . ? O12 K1 O10 89.83(6) . . ? O17 K1 O15 86.43(6) . . ? O11 K1 O15 111.33(6) . . ? O16A K1 O15 88.9(5) . . ? O13 K1 O15 102.43(6) . . ? O16B K1 O15 95.3(11) . . ? O12 K1 O15 131.61(6) . . ? O10 K1 O15 53.58(5) . . ? O17 K1 O14 82.43(5) . . ? O11 K1 O14 137.34(6) . . ? O16A K1 O14 132.5(6) . . ? O13 K1 O14 53.62(7) . . ? O16B K1 O14 140.2(13) . . ? O12 K1 O14 102.68(6) . . ? O10 K1 O14 84.45(5) . . ? O15 K1 O14 50.04(6) . . ? O17 K1 C28 113.02(6) . . ? O11 K1 C28 71.07(6) . . ? O16A K1 C28 70.94(19) . . ? O13 K1 C28 126.42(7) . . ? O16B K1 C28 73.6(5) . . ? O12 K1 C28 112.53(7) . . ? O10 K1 C28 23.48(6) . . ? O15 K1 C28 40.83(7) . . ? O14 K1 C28 85.58(7) . . ? O1 C1 N1 120.11(17) . . ? O1 C1 C2 121.21(18) . . ? N1 C1 C2 118.67(18) . . ? C3 C2 C4 119.74(17) . . ? C3 C2 C1 119.88(18) . . ? C4 C2 C1 120.38(18) . . ? N2 C3 C2 176.6(2) . . ? N3 C4 C2 179.1(2) . . ? O2 C5 N4 120.05(19) . . ? O2 C5 C6 120.99(18) . . ? N4 C5 C6 118.96(18) . . ? C7 C6 C8 119.08(19) . . ? C7 C6 C5 121.15(18) . . ? C8 C6 C5 119.65(18) . . ? N5 C7 C6 177.7(2) . . ? N6 C8 C6 179.6(3) . . ? O3 C9 N7 119.75(18) . . ? O3 C9 C10 121.97(19) . . ? N7 C9 C10 118.27(18) . . ? C11 C10 C12 118.15(18) . . ? C11 C10 C9 120.35(19) . . ? C12 C10 C9 121.38(18) . . ? N8 C11 C10 177.9(2) . . ? N9 C12 C10 177.9(2) . . ? O4 C13 N10 119.09(19) . . ? O4 C13 C14 122.04(17) . . ? N10 C13 C14 118.86(18) . . ? C15 C14 C16 117.80(18) . . ? C15 C14 C13 119.82(18) . . ? C16 C14 C13 122.38(18) . . ? N11 C15 C14 177.7(2) . . ? N12 C16 C14 177.7(2) . . ? O10 C17 C18 112.5(2) . . ? O10 C17 H17A 109.1 . . ? C18 C17 H17A 109.1 . . ? O10 C17 H17B 109.1 . . ? C18 C17 H17B 109.1 . . ? H17A C17 H17B 107.8 . . ? O11 C18 C17 111.31(19) . . ? O11 C18 H18A 109.4 . . ? C17 C18 H18A 109.4 . . ? O11 C18 H18B 109.4 . . ? C17 C18 H18B 109.4 . . ? H18A C18 H18B 108.0 . . ? O11 C19 C20 109.5(2) . . ? O11 C19 H19A 109.8 . . ? C20 C19 H19A 109.8 . . ? O11 C19 H19B 109.8 . . ? C20 C19 H19B 109.8 . . ? H19A C19 H19B 108.2 . . ? O12 C20 C19 108.1(2) . . ? O12 C20 H20A 110.1 . . ? C19 C20 H20A 110.1 . . ? O12 C20 H20B 110.1 . . ? C19 C20 H20B 110.1 . . ? H20A C20 H20B 108.4 . . ? O12 C21 C22 109.1(3) . . ? O12 C21 H21A 109.9 . . ? C22 C21 H21A 109.9 . . ? O12 C21 H21B 109.9 . . ? C22 C21 H21B 109.9 . . ? H21A C21 H21B 108.3 . . ? O13 C22 C21 111.0(3) . . ? O13 C22 H22A 109.4 . . ? C21 C22 H22A 109.4 . . ? O13 C22 H22B 109.4 . . ? C21 C22 H22B 109.4 . . ? H22A C22 H22B 108.0 . . ? O13 C23 C24 111.1(3) . . ? O13 C23 H23B 109.4 . . ? C24 C23 H23B 109.4 . . ? O13 C23 H23A 109.4 . . ? C24 C23 H23A 109.4 . . ? H23B C23 H23A 108.0 . . ? O14 C24 C23 109.1(3) . . ? O14 C24 H24A 109.9 . . ? C23 C24 H24A 109.9 . . ? O14 C24 H24B 109.9 . . ? C23 C24 H24B 109.9 . . ? H24A C24 H24B 108.3 . . ? O14 C25 C26 109.7(3) . . ? O14 C25 H25A 109.7 . . ? C26 C25 H25A 109.7 . . ? O14 C25 H25B 109.7 . . ? C26 C25 H25B 109.7 . . ? H25A C25 H25B 108.2 . . ? O15 C26 C25 108.6(4) . . ? O15 C26 H26A 110.0 . . ? C25 C26 H26A 110.0 . . ? O15 C26 H26B 110.0 . . ? C25 C26 H26B 110.0 . . ? H26A C26 H26B 108.4 . . ? O15 C27 C28 108.0(2) . . ? O15 C27 H27A 110.1 . . ? C28 C27 H27A 110.1 . . ? O15 C27 H27B 110.1 . . ? C28 C27 H27B 110.1 . . ? H27A C27 H27B 108.4 . . ? O10 C28 C27 108.4(2) . . ? O10 C28 K1 56.45(12) . . ? C27 C28 K1 94.03(18) . . ? O10 C28 H28A 110.0 . . ? C27 C28 H28A 110.0 . . ? K1 C28 H28A 64.6 . . ? O10 C28 H15B 110.0 . . ? C27 C28 H15B 110.0 . . ? K1 C28 H15B 155.7 . . ? H28A C28 H15B 108.4 . . ? K1 O16B H15 132(5) . . ? K1 O16B H16 115(4) . . ? H15 O16B H16 101(3) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O5 H1 N2 0.8400(10) 2.061(3) 2.901(3) 178(3) 3_755 O5 H2 N5 0.8399(10) 2.028(6) 2.857(2) 169(3) 4_565 O6 H3 O9 0.8399(10) 1.916(11) 2.716(2) 159(3) . O6 H4 N12 0.8399(10) 2.042(8) 2.862(2) 165(3) 4_666 O7 H5 O9 0.8400(10) 1.918(6) 2.749(2) 170(3) . O7 H6 N3 0.8399(10) 2.112(10) 2.925(3) 163(3) 3_655 O8 H7 N11 0.8399(10) 1.928(4) 2.762(2) 172(3) 3_655 O8 H8 N8 0.8399(10) 1.936(4) 2.773(2) 174(3) 4_666 O9 H9 O10 0.8400(10) 1.968(7) 2.797(2) 169(3) . O9 H10 O14 0.8400(10) 1.889(3) 2.728(3) 177(3) . O17 H17 O4 0.8400(10) 2.433(18) 3.178(2) 148(3) 1_556 O17 H17 O5 0.8400(10) 2.57(2) 3.229(2) 137(3) 1_556 O17 H18 N9 0.8400(10) 2.050(14) 2.823(3) 153(3) 4_566 N1 H1A O2 0.8799(10) 2.196(10) 3.036(2) 160(3) . N4 H4A O3 0.8800(10) 2.204(11) 3.031(2) 156(2) . N4 H4B O17 0.8800(10) 2.216(7) 3.075(2) 165(2) 4_665 N7 H7A O4 0.8800(10) 2.005(11) 2.848(2) 160(3) . N10 H10A O1 0.8799(10) 2.026(11) 2.867(2) 159(3) . _diffrn_measured_fraction_theta_max 0.969 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.781 _refine_diff_density_min -1.237 _refine_diff_density_rms 0.093 _shelx_res_file ; TITL exp_2012 in P2/n #13 CELL 0.71073 13.2705 24.0464 13.9735 90.000 112.890 90.000 ZERR 4.0000 0.0008 0.0014 0.0008 0.000 0.002 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O ER K UNIT 112 184 48 68 4 4 MERG 2 OMIT -2 180 OMIT 1 1 0 FMAP GRID PLAN TEMP -150 SIZE 0.23 0.19 0.18 DFIX 0.840 0.001 O5 H1 O5 H2 O6 H3 O6 H4 O7 H5 O7 H6 O8 H7 O8 H8 O9 H10 DFIX 0.840 0.001 O16A H15 O16A H16 O16B H15 O16B H16 O17 H17 O17 H18 O9 H9 DFIX 0.880 0.001 N1 H1A N1 H1B N4 H4A N4 H4B N7 H7A N7 H7B N10 H10A N10 H10B BOND BOND $H EQIV $1 -x+2, -y, -z EQIV $2 x-1/2, -y+1/2, z-1/2 EQIV $3 x+1/2, -y+1/2, z+1/2 EQIV $4 -x+1, -y, -z EQIV $5 -x+2, -y, -z+1 EQIV $6 x, y, z+1 EQIV $7 x-1/2, -y+1/2, z+1/2 EQIV $8 x+1/2, -y+1/2, z-1/2 HTAB O5 N2_$1 HTAB O5 N5_$2 HTAB O6 O9 HTAB O6 N12_$3 HTAB O7 O9 HTAB O7 N3_$4 HTAB O8 N11_$4 HTAB O8 N8_$3 HTAB O9 O10 HTAB O9 O14 HTAB O17 O4_$6 HTAB O17 O5_$6 HTAB O17 N9_$7 HTAB N1 O2 HTAB N4 O3 HTAB N4 O17_$8 HTAB N7 O4 HTAB N10 O1 OMIT -1 1 1 OMIT 0 1 1 OMIT 1 1 1 OMIT -1 0 1 OMIT 0 2 0 L.S. 20 ACTA 55 WGHT 0.023600 4.763800 FVAR 0.05854 0.60567 ER1 5 0.745948 0.133768 0.076675 11.00000 0.00767 0.00689 = 0.00991 -0.00036 0.00149 0.00014 O1 4 0.769333 0.044210 0.023526 11.00000 0.01233 0.00948 = 0.01485 -0.00109 0.00129 0.00301 O2 4 0.930762 0.148114 0.136318 11.00000 0.01000 0.01127 = 0.01462 -0.00201 0.00208 -0.00237 O3 4 0.720277 0.227299 0.034479 11.00000 0.01128 0.00921 = 0.01596 0.00124 0.00145 0.00190 O4 4 0.576953 0.126438 -0.067846 11.00000 0.01128 0.00993 = 0.01479 -0.00075 -0.00002 -0.00173 O5 4 0.791321 0.144947 -0.074217 11.00000 0.01405 0.01515 = 0.01325 0.00350 0.00531 0.00332 H1 2 0.854924 0.135116 -0.065906 11.00000 -1.50000 H2 2 0.784064 0.175857 -0.104169 11.00000 -1.50000 O6 4 0.773905 0.188184 0.228193 11.00000 0.04692 0.00953 = 0.02067 -0.00303 0.02138 -0.00412 H3 2 0.759774 0.174083 0.276561 11.00000 -1.50000 H4 2 0.778953 0.222801 0.236726 11.00000 -1.50000 O7 4 0.605572 0.105866 0.134169 11.00000 0.01020 0.04355 = 0.01519 0.00089 0.00362 -0.00320 H5 2 0.629708 0.108592 0.199170 11.00000 -1.50000 H6 2 0.536968 0.104941 0.106002 11.00000 -1.50000 O8 4 0.823378 0.079883 0.226763 11.00000 0.01208 0.01112 = 0.01274 0.00159 -0.00023 -0.00389 H7 2 0.802371 0.048776 0.239240 11.00000 -1.50000 H8 2 0.881704 0.089178 0.275744 11.00000 -1.50000 O9 4 0.690500 0.127322 0.343950 11.00000 0.02517 0.02465 = 0.02057 0.00594 0.01391 0.00455 H9 2 0.713186 0.098496 0.379888 11.00000 -1.50000 H10 2 0.642805 0.140977 0.362667 11.00000 -1.50000 O10 4 0.772304 0.040824 0.487273 11.00000 0.02110 0.01788 = 0.02650 0.00389 0.00911 -0.00193 O11 4 0.943485 0.073129 0.684594 11.00000 0.02252 0.02760 = 0.02718 -0.00046 0.01003 0.00246 O12 4 0.931670 0.185781 0.632409 11.00000 0.03493 0.02844 = 0.05119 0.00245 0.01094 -0.00420 O13 4 0.728948 0.235138 0.538522 11.00000 0.06157 0.03973 = 0.02751 0.00898 0.01118 0.02343 O14 4 0.540415 0.174726 0.407765 11.00000 0.03248 0.06577 = 0.05205 0.01055 0.02579 0.01944 O15 4 0.558035 0.062987 0.451577 11.00000 0.01795 0.06589 = 0.03202 0.01682 0.00658 -0.00024 PART 1 O16A 4 0.742579 0.038634 0.766856 21.00000 0.04834 0.02024 = 0.03669 0.00755 0.02339 0.00550 PART 0 H15 2 0.767163 0.006026 0.777462 11.00000 -1.50000 H16 2 0.748084 0.047586 0.826792 11.00000 -1.50000 O17 4 0.580476 0.146607 0.708729 11.00000 0.01717 0.02689 = 0.02384 0.00268 0.00517 -0.00098 H17 2 0.606168 0.137649 0.771796 11.00000 -1.50000 H18 2 0.517091 0.133213 0.682700 11.00000 -1.50000 N1 3 0.949698 0.024485 0.102382 11.00000 0.01104 0.01034 = 0.02413 -0.00238 0.00240 0.00093 H1A 2 0.962383 0.059986 0.117553 11.00000 -1.50000 H1B 2 1.003368 0.000112 0.123091 11.00000 -1.50000 N2 3 0.989387 -0.112683 0.049773 11.00000 0.01785 0.01542 = 0.02571 0.00024 0.00863 0.00329 N3 3 0.628422 -0.083844 -0.069103 11.00000 0.01494 0.01498 = 0.02926 -0.00298 0.00659 0.00089 N4 3 0.962996 0.240330 0.162093 11.00000 0.01047 0.01072 = 0.02218 -0.00080 0.00119 -0.00065 H4A 2 0.892777 0.247156 0.128835 11.00000 -1.50000 H4B 2 1.006870 0.269195 0.183284 11.00000 -1.50000 N5 3 1.246262 0.257566 0.299163 11.00000 0.01284 0.02256 = 0.03196 -0.00993 0.00430 0.00007 N6 3 1.183995 0.077132 0.236082 11.00000 0.01428 0.01963 = 0.02871 -0.00057 0.00266 0.00192 N7 3 0.544284 0.243568 -0.069864 11.00000 0.01209 0.01068 = 0.04426 -0.00126 -0.00430 0.00178 H7A 2 0.536931 0.207238 -0.076574 11.00000 -1.50000 H7B 2 0.490164 0.266328 -0.103620 11.00000 -1.50000 N8 3 0.506319 0.386377 -0.103741 11.00000 0.02200 0.01580 = 0.02336 -0.00171 0.00045 0.00617 N9 3 0.853195 0.361910 0.092170 11.00000 0.01847 0.01734 = 0.02650 0.00212 0.00359 -0.00155 N10 3 0.537563 0.035109 -0.089154 11.00000 0.01299 0.01053 = 0.02888 -0.00037 -0.00128 0.00102 H10A 2 0.607212 0.029023 -0.051495 11.00000 -1.50000 H10B 2 0.488905 0.008275 -0.111690 11.00000 -1.50000 N11 3 0.265607 0.019501 -0.255289 11.00000 0.01924 0.01442 = 0.03434 0.00333 -0.00064 -0.00358 N12 3 0.316976 0.198732 -0.204257 11.00000 0.01576 0.01459 = 0.02483 0.00121 0.00209 0.00191 K1 6 0.738349 0.126429 0.627483 11.00000 0.02499 0.02709 = 0.04673 0.00714 0.02124 0.00670 C1 1 0.846768 0.008658 0.048352 11.00000 0.01173 0.01023 = 0.01120 0.00040 0.00429 0.00031 C2 1 0.825894 -0.048234 0.017611 11.00000 0.01006 0.00863 = 0.01669 -0.00134 0.00424 0.00094 C3 1 0.914112 -0.084944 0.034219 11.00000 0.01485 0.00921 = 0.01611 -0.00116 0.00679 -0.00171 C4 1 0.717032 -0.067893 -0.030892 11.00000 0.01621 0.00884 = 0.01727 -0.00098 0.00648 0.00251 C5 1 0.998671 0.187820 0.170737 11.00000 0.01064 0.01312 = 0.00922 -0.00008 0.00352 -0.00051 C6 1 1.112980 0.177383 0.218940 11.00000 0.00995 0.01352 = 0.01448 -0.00191 0.00301 -0.00064 C7 1 1.187842 0.220838 0.263099 11.00000 0.01055 0.01863 = 0.01749 -0.00338 0.00329 0.00182 C8 1 1.152040 0.122062 0.228644 11.00000 0.00956 0.01847 = 0.01507 -0.00262 0.00138 -0.00232 C9 1 0.644977 0.261884 -0.012265 11.00000 0.01112 0.01149 = 0.01575 -0.00118 0.00301 0.00122 C10 1 0.663852 0.320226 -0.005486 11.00000 0.01229 0.00936 = 0.01343 -0.00003 0.00060 0.00220 C11 1 0.578524 0.357282 -0.059051 11.00000 0.01726 0.01088 = 0.01610 -0.00294 0.00374 -0.00100 C12 1 0.768889 0.342338 0.049084 11.00000 0.01532 0.01012 = 0.01420 0.00217 0.00429 0.00243 C13 1 0.506100 0.088050 -0.106577 11.00000 0.01096 0.01096 = 0.01183 -0.00030 0.00394 -0.00047 C14 1 0.394956 0.100047 -0.169648 11.00000 0.00929 0.01001 = 0.01536 0.00191 0.00167 -0.00070 C15 1 0.322134 0.056375 -0.217074 11.00000 0.01064 0.01241 = 0.02008 0.00573 0.00263 0.00231 C16 1 0.353871 0.154797 -0.187527 11.00000 0.00890 0.01453 = 0.01422 -0.00073 0.00066 -0.00243 C17 1 0.883738 0.023532 0.521311 11.00000 0.02532 0.01911 = 0.02472 0.00244 0.01154 0.00683 AFIX 23 H17A 2 0.924025 0.050100 0.495120 11.00000 -1.20000 H17B 2 0.886721 -0.013425 0.491302 11.00000 -1.20000 AFIX 0 C18 1 0.939247 0.020201 0.638022 11.00000 0.02866 0.02071 = 0.02657 0.00642 0.01044 0.00925 AFIX 23 H18A 2 0.898878 -0.006115 0.664597 11.00000 -1.20000 H18B 2 1.014510 0.005806 0.657464 11.00000 -1.20000 AFIX 0 C19 1 1.036088 0.105054 0.690637 11.00000 0.01680 0.04305 = 0.04163 0.00083 0.00984 0.00463 AFIX 23 H19A 2 1.044546 0.103566 0.623347 11.00000 -1.20000 H19B 2 1.103047 0.089451 0.744810 11.00000 -1.20000 AFIX 0 C20 1 1.021355 0.163312 0.716190 11.00000 0.03331 0.03959 = 0.02537 -0.00759 0.00821 -0.01439 AFIX 23 H20A 2 1.007159 0.164769 0.780652 11.00000 -1.20000 H20B 2 1.088326 0.185052 0.727271 11.00000 -1.20000 AFIX 0 C21 1 0.918793 0.242816 0.641959 11.00000 0.06436 0.03170 = 0.05645 0.00302 0.01421 -0.01041 AFIX 23 H21A 2 0.986488 0.262592 0.648165 11.00000 -1.20000 H21B 2 0.904661 0.250420 0.705262 11.00000 -1.20000 AFIX 0 C22 1 0.826021 0.262731 0.549368 11.00000 0.09423 0.02363 = 0.04931 0.00901 0.01790 0.00457 AFIX 23 H22A 2 0.816619 0.303233 0.555593 11.00000 -1.20000 H22B 2 0.841908 0.256275 0.486659 11.00000 -1.20000 AFIX 0 C23 1 0.636259 0.258074 0.457853 11.00000 0.09327 0.03533 = 0.04818 -0.00335 -0.01041 0.04591 AFIX 23 H23B 2 0.646909 0.256410 0.391612 11.00000 -1.20000 H23A 2 0.628370 0.297622 0.473380 11.00000 -1.20000 AFIX 0 C24 1 0.536585 0.227810 0.446752 11.00000 0.06500 0.10978 = 0.03702 0.00226 0.01301 0.06862 AFIX 23 H24A 2 0.530719 0.224889 0.515068 11.00000 -1.20000 H24B 2 0.471643 0.248069 0.398768 11.00000 -1.20000 AFIX 0 C25 1 0.448767 0.142016 0.401088 11.00000 0.03102 0.13438 = 0.10545 0.07843 0.04095 0.03910 AFIX 23 H25A 2 0.381328 0.157849 0.347967 11.00000 -1.20000 H25B 2 0.440935 0.142378 0.468709 11.00000 -1.20000 AFIX 0 C26 1 0.463500 0.085072 0.373296 11.00000 0.01562 0.10692 = 0.07885 0.05807 -0.00667 -0.01136 AFIX 23 H26A 2 0.398896 0.062376 0.366731 11.00000 -1.20000 H26B 2 0.471531 0.084536 0.305770 11.00000 -1.20000 AFIX 0 C27 1 0.587667 0.011236 0.421771 11.00000 0.03294 0.05937 = 0.03129 -0.00611 0.01166 -0.02424 AFIX 23 H27A 2 0.584234 0.013430 0.349819 11.00000 -1.20000 H27B 2 0.536655 -0.018162 0.424568 11.00000 -1.20000 AFIX 0 C28 1 0.700923 -0.002060 0.494811 11.00000 0.03844 0.02438 = 0.04189 -0.00013 0.01883 -0.01189 AFIX 23 H28A 2 0.704264 -0.004183 0.566739 11.00000 -1.20000 H15B 2 0.723659 -0.038464 0.476766 11.00000 -1.20000 PART 2 AFIX 0 O16B 4 0.773862 0.040773 0.781841 -21.00000 0.07293 0.02252 = 0.04007 -0.00904 0.03789 -0.00709 HKLF 4 END ; # start Validation Reply Form _vrf_PLAT213_f__adrian~1_xrayp21n_ker_ker ; PROBLEM: Atom C23 has ADP max/min Ratio ..... 4.1 prola RESPONSE: Disorder in crown ether could not be modelled. ; _vrf_PLAT420_f__adrian~1_xrayp21n_ker_ker ; PROBLEM: D-H Without Acceptor >O16A - H16 ... ? Check RESPONSE: No acceptor for this group. See manuscript. ; # end Validation Reply Form _database_code_depnum_ccdc_archive 'CCDC 962332' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_NH4DyNeut _audit_creation_method SHELXL-2013 _chemical_name_systematic ; ? ; _chemical_name_common NH4[Dy(cdm)4(H2O)4].18c6.3H2O _chemical_melting_point ? _chemical_formula_moiety ; C16 H16 Dy N12 O8, C12 H24 O6, 3(H2 O), H4 N ; _chemical_formula_sum 'C28 H50 Dy N13 O17' _chemical_formula_weight 1003.28 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6.6484 'Neutron Data Booklet 2nd Ed July 2003, ILL Table 1.1' H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -3.7409 'Neutron Data Booklet 2nd Ed July 2003, ILL Table 1.1' N 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9.3600 'Neutron Data Booklet 2nd Ed July 2003, ILL Table 1.1' O 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5.8050 'Neutron Data Booklet 2nd Ed July 2003, ILL Table 1.1' Dy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16.900 'Neutron Data Booklet 2nd Ed July 2003, ILL Table 1.1' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/n' _space_group_name_Hall '-P 2yn' _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.2276(5) _cell_length_b 24.2200(8) _cell_length_c 14.1006(5) _cell_angle_alpha 90 _cell_angle_beta 112.907(4) _cell_angle_gamma 90 _cell_volume 4161.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.601 _exptl_crystal_F_000 945 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 1.2 _exptl_crystal_size_mid 1.0 _exptl_crystal_size_min 1.0 _exptl_absorpt_coefficient_mu 0.000 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; Laue neutron diffraction study Cell determined from monochromatic X-ray data ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.85-1.7 _diffrn_radiation_probe neutron _diffrn_radiation_type neutron _diffrn_source 'nuclear reactor' _diffrn_source_details 'thermal neutrons, supermirror guides' _diffrn_source_type 'OPAL reactor, ANSTO, Lucas Heights, Australia' _diffrn_measurement_device_type KOALA _diffrn_measurement_device 'Laue image-plate diffractometer' _diffrn_measurement_method Laue _diffrn_measurement_details '30 images, exposure time 40 minutes' _diffrn_reflns_reduction_process 'LaueG (Piltz, 2011)' _diffrn_detector_area_resol_max 1.33 _diffrn_reflns_number 112955 _diffrn_reflns_av_unetI/netI 0.0524 _diffrn_reflns_av_R_equivalents 0.1122 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.871 _diffrn_reflns_theta_max 28.453 _diffrn_reflns_theta_full 27.500 _diffrn_measured_fraction_theta_max 0.755 _diffrn_measured_fraction_theta_full 0.765 _diffrn_reflns_Laue_measured_fraction_max 0.755 _diffrn_reflns_Laue_measured_fraction_full 0.765 _diffrn_reflns_point_group_measured_fraction_max 0.755 _diffrn_reflns_point_group_measured_fraction_full 0.765 _reflns_number_total 7928 _reflns_number_gt 6418 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; LAUEG SPECIFIC INFORMATION: HKL generation: wav = 0.850 to 1.700, d-space > 0.750 Image scale factors: refined Wavelength spectra model: 10 point spline + non-param, gamma = 300.0 Efficiency model: Quadratic in Y Extinction correction: Zach. Type 1 / SHELX Harmonics (wav/2) correction: off Absorption correction: off Friedel pairs are merged ; _computing_data_collection 'MAATEL/ANSTO control program' _computing_cell_refinement 'LaueG (Piltz, 2011)' _computing_data_reduction ; argonne_boxes (Wilkinson et al., 1988) & LaueG (Piltz, 2011) ; _computing_structure_solution 'From X-ray data' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 7928 _refine_ls_number_parameters 982 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1060 _refine_ls_R_factor_gt 0.0750 _refine_ls_wR_factor_ref 0.2150 _refine_ls_wR_factor_gt 0.2014 _refine_ls_goodness_of_fit_ref 1.675 _refine_ls_restrained_S_all 1.675 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Dy1 Dy 0.74665(8) 0.13458(3) 0.07899(7) 0.0093(2) Uani 1 1 d . . . . . O1 O 0.7713(3) 0.04462(12) 0.0266(2) 0.0156(6) Uani 1 1 d . . . . . O2 O 0.9330(2) 0.14940(12) 0.1380(2) 0.0146(6) Uani 1 1 d . . . . . O3 O 0.7199(3) 0.22840(11) 0.0362(2) 0.0149(6) Uani 1 1 d . . . . . O4 O 0.5754(3) 0.12676(12) -0.0655(2) 0.0162(6) Uani 1 1 d . . . . . O5 O 0.7919(3) 0.14547(13) -0.0725(2) 0.0181(7) Uani 1 1 d . . . . . H1 H 0.8650(7) 0.1345(3) -0.0642(5) 0.0345(14) Uani 1 1 d . . . . . H2 H 0.7806(6) 0.1805(3) -0.1077(5) 0.0329(14) Uani 1 1 d . . . . . O6 O 0.7757(4) 0.18966(14) 0.2315(3) 0.0258(8) Uani 1 1 d . . . . . H3 H 0.7591(6) 0.1713(3) 0.2842(5) 0.0344(14) Uani 1 1 d . . . . . H4 H 0.7802(6) 0.2288(2) 0.2422(4) 0.0302(13) Uani 1 1 d . . . . . O7 O 0.6033(3) 0.10755(17) 0.1363(3) 0.0275(8) Uani 1 1 d . . . . . H5 H 0.6255(6) 0.1110(3) 0.2106(4) 0.0361(15) Uani 1 1 d . . . . . H6 H 0.5252(6) 0.1034(3) 0.1059(5) 0.0348(15) Uani 1 1 d . . . . . O8 O 0.8239(3) 0.08061(12) 0.2299(2) 0.0171(7) Uani 1 1 d . . . . . H7 H 0.7974(5) 0.0447(2) 0.2413(5) 0.0317(14) Uani 1 1 d . . . . . H8 H 0.8903(5) 0.0907(2) 0.2882(4) 0.0275(13) Uani 1 1 d . . . . . O9 O 0.6900(3) 0.12948(15) 0.3451(3) 0.0243(8) Uani 1 1 d . . . . . H9 H 0.7229(6) 0.0985(3) 0.3897(5) 0.0395(16) Uani 1 1 d . . . . . H10 H 0.6416(7) 0.1470(3) 0.3727(5) 0.0397(16) Uani 1 1 d . . . . . O10 O 0.7692(3) 0.03947(13) 0.4796(3) 0.0240(7) Uani 1 1 d . . . . . O11 O 0.9370(3) 0.07325(15) 0.6795(3) 0.0286(8) Uani 1 1 d . . . . . O12 O 0.9387(4) 0.18687(16) 0.6281(3) 0.0327(9) Uani 1 1 d . . . . . O13 O 0.7365(4) 0.23971(18) 0.5402(3) 0.0402(11) Uani 1 1 d . . . . . O14 O 0.5432(4) 0.1793(2) 0.4127(3) 0.0429(11) Uani 1 1 d . . . . . O15 O 0.5563(3) 0.0659(2) 0.4491(3) 0.0372(10) Uani 1 1 d . . . . . O16 O 0.7568(8) 0.0355(3) 0.7786(6) 0.084(3) Uani 1 1 d . . . . . O17 O 0.5789(3) 0.14692(15) 0.7223(3) 0.0231(7) Uani 1 1 d . . . . . H17 H 0.6025(7) 0.1393(3) 0.7940(5) 0.0436(17) Uani 1 1 d . . . . . H18 H 0.5045(6) 0.1335(3) 0.6886(5) 0.0355(14) Uani 1 1 d . . . . . N1 N 0.95251(18) 0.02490(8) 0.10561(16) 0.0209(5) Uani 1 1 d . . . . . H1A H 0.9683(5) 0.0649(3) 0.1250(5) 0.0374(15) Uani 1 1 d . . . . . H1B H 1.0154(7) -0.0024(3) 0.1278(7) 0.040(2) Uani 1 1 d . . . . . N2 N 0.99116(19) -0.11153(8) 0.05242(17) 0.0243(5) Uani 1 1 d . . . . . N3 N 0.62966(18) -0.08174(9) -0.06915(17) 0.0258(5) Uani 1 1 d . . . . . N4 N 0.96356(19) 0.24086(8) 0.16489(16) 0.0203(5) Uani 1 1 d . . . . . H4A H 0.8829(6) 0.2482(2) 0.1273(6) 0.0332(16) Uani 1 1 d . . . . . H4B H 1.0144(6) 0.2734(2) 0.1925(5) 0.0354(14) Uani 1 1 d . . . . . N5 N 1.2483(2) 0.25835(9) 0.30120(18) 0.0270(5) Uani 1 1 d . . . . . N6 N 1.1867(2) 0.07945(9) 0.23561(19) 0.0305(5) Uani 1 1 d . . . . . N7 N 0.5449(2) 0.24456(8) -0.0700(2) 0.0280(6) Uani 1 1 d . . . . . H7A H 0.5338(6) 0.2042(2) -0.0805(5) 0.0391(16) Uani 1 1 d . . . . . H7B H 0.4865(6) 0.2705(3) -0.1134(6) 0.051(2) Uani 1 1 d . . . . . N8 N 0.5079(2) 0.38679(9) -0.10230(16) 0.0272(5) Uani 1 1 d . . . . . N9 N 0.85393(18) 0.36227(8) 0.09628(15) 0.0232(5) Uani 1 1 d . . . . . N10 N 0.53696(19) 0.03567(8) -0.08431(17) 0.0243(5) Uani 1 1 d . . . . . H10A H 0.6177(5) 0.0278(2) -0.0454(5) 0.0343(15) Uani 1 1 d . . . . . H10B H 0.4850(7) 0.0046(3) -0.1122(8) 0.048(2) Uani 1 1 d . . . . . N11 N 0.2653(2) 0.01925(10) -0.25139(18) 0.0294(6) Uani 1 1 d . . . . . N12 N 0.31651(18) 0.19807(8) -0.20321(15) 0.0230(5) Uani 1 1 d . . . . . N13 N 0.7271(2) 0.12876(9) 0.62176(19) 0.0268(5) Uani 1 1 d . . . . . H11 H 0.6768(7) 0.1072(3) 0.5590(5) 0.0479(18) Uani 1 1 d . . . . . H12 H 0.7431(8) 0.1672(4) 0.5978(7) 0.056(2) Uani 1 1 d . . . . . H13 H 0.6866(7) 0.1344(4) 0.6689(6) 0.0495(19) Uani 1 1 d . . . . . H14 H 0.7995(7) 0.1079(3) 0.6557(6) 0.052(2) Uani 1 1 d . . . . . C1 C 0.8490(2) 0.00935(10) 0.05133(19) 0.0136(5) Uani 1 1 d . . . . . C2 C 0.8277(2) -0.04687(10) 0.01967(18) 0.0151(5) Uani 1 1 d . . . . . C3 C 0.9154(2) -0.08358(10) 0.03630(19) 0.0157(5) Uani 1 1 d . . . . . C4 C 0.7190(2) -0.06597(10) -0.0299(2) 0.0176(6) Uani 1 1 d . . . . . C5 C 1.0001(2) 0.18889(10) 0.17244(18) 0.0139(5) Uani 1 1 d . . . . . C6 C 1.1155(2) 0.17869(10) 0.22053(19) 0.0144(5) Uani 1 1 d . . . . . C7 C 1.1895(2) 0.22209(11) 0.2643(2) 0.0180(6) Uani 1 1 d . . . . . C8 C 1.1548(2) 0.12454(11) 0.2288(2) 0.0198(6) Uani 1 1 d . . . . . C9 C 0.6448(2) 0.26269(11) -0.01142(19) 0.0153(6) Uani 1 1 d . . . . . C10 C 0.6645(2) 0.32081(10) -0.00410(19) 0.0165(6) Uani 1 1 d . . . . . C11 C 0.5800(2) 0.35746(10) -0.05733(19) 0.0184(6) Uani 1 1 d . . . . . C12 C 0.7691(2) 0.34232(10) 0.05178(19) 0.0162(6) Uani 1 1 d . . . . . C13 C 0.5054(2) 0.08839(10) -0.10318(18) 0.0126(5) Uani 1 1 d . . . . . C14 C 0.3940(2) 0.09992(10) -0.16685(19) 0.0151(6) Uani 1 1 d . . . . . C15 C 0.3217(2) 0.05643(10) -0.2138(2) 0.0192(6) Uani 1 1 d . . . . . C16 C 0.3530(2) 0.15406(10) -0.18570(19) 0.0154(6) Uani 1 1 d . . . . . C17 C 0.8805(3) 0.02246(13) 0.5181(2) 0.0271(7) Uani 1 1 d . . . . . H17A H 0.9232(6) 0.0522(3) 0.4890(5) 0.0436(17) Uani 1 1 d . . . . . H17B H 0.8860(8) -0.0185(3) 0.4868(7) 0.055(2) Uani 1 1 d . . . . . C18 C 0.9319(3) 0.01990(13) 0.6349(2) 0.0315(8) Uani 1 1 d . . . . . H18A H 0.8843(9) -0.0058(3) 0.6651(6) 0.052(2) Uani 1 1 d . . . . . H18B H 1.0140(8) 0.0022(3) 0.6601(7) 0.057(3) Uani 1 1 d . . . . . C19 C 1.0329(3) 0.10287(15) 0.6888(3) 0.0343(8) Uani 1 1 d . . . . . H19A H 1.0479(8) 0.1005(4) 0.6182(8) 0.058(2) Uani 1 1 d . . . . . H19B H 1.1040(7) 0.0849(4) 0.7511(8) 0.068(3) Uani 1 1 d . . . . . C20 C 1.0206(3) 0.16180(15) 0.7141(3) 0.0343(8) Uani 1 1 d . . . . . H20A H 0.9990(8) 0.1642(4) 0.7808(5) 0.056(2) Uani 1 1 d . . . . . H20B H 1.1000(7) 0.1841(4) 0.7322(8) 0.067(3) Uani 1 1 d . . . . . C21 C 0.9273(4) 0.24321(17) 0.6441(3) 0.0467(12) Uani 1 1 d . . . . . H21A H 1.0040(11) 0.2655(5) 0.6576(10) 0.089(4) Uani 1 1 d . . . . . H21B H 0.9066(11) 0.2499(4) 0.7124(7) 0.072(3) Uani 1 1 d . . . . . C22 C 0.8358(5) 0.26621(17) 0.5510(4) 0.0548(13) Uani 1 1 d . . . . . H22A H 0.8303(13) 0.3110(4) 0.5586(11) 0.110(5) Uani 1 1 d . . . . . H22B H 0.8538(12) 0.2585(5) 0.4821(9) 0.082(4) Uani 1 1 d . . . . . C23 C 0.6477(5) 0.26244(18) 0.4572(3) 0.0513(13) Uani 1 1 d . . . . . H23B H 0.6609(11) 0.2574(4) 0.3852(7) 0.073(3) Uani 1 1 d . . . . . H23A H 0.6410(13) 0.3073(5) 0.4693(11) 0.111(5) Uani 1 1 d . . . . . C24 C 0.5443(5) 0.2341(2) 0.4496(3) 0.0579(15) Uani 1 1 d . . . . . H24A H 0.5404(11) 0.2320(7) 0.5258(7) 0.095(4) Uani 1 1 d . . . . . H24B H 0.4739(11) 0.2571(5) 0.3974(10) 0.087(4) Uani 1 1 d . . . . . C25 C 0.4534(4) 0.1484(3) 0.4126(5) 0.0679(17) Uani 1 1 d . . . . . H25A H 0.3763(9) 0.1673(7) 0.3609(14) 0.132(7) Uani 1 1 d . . . . . H25B H 0.4534(13) 0.1481(7) 0.4885(13) 0.113(6) Uani 1 1 d . . . . . C26 C 0.4612(4) 0.0906(3) 0.3765(4) 0.0671(18) Uani 1 1 d . . . . . H26A H 0.3888(8) 0.0664(7) 0.3687(11) 0.112(6) Uani 1 1 d . . . . . H26B H 0.4656(9) 0.0907(5) 0.2992(7) 0.088(4) Uani 1 1 d . . . . . C27 C 0.5819(4) 0.01432(19) 0.4153(3) 0.0450(10) Uani 1 1 d . . . . . H27A H 0.5785(9) 0.0178(5) 0.3381(7) 0.072(3) Uani 1 1 d . . . . . H27B H 0.5227(11) -0.0173(5) 0.4157(9) 0.082(4) Uani 1 1 d . . . . . C28 C 0.6958(4) -0.00148(13) 0.4865(3) 0.0403(10) Uani 1 1 d . . . . . H28A H 0.6998(9) -0.0050(3) 0.5652(8) 0.060(2) Uani 1 1 d . . . . . H15B H 0.7137(11) -0.0413(4) 0.4603(11) 0.084(4) Uani 1 1 d . . . . . H15 H 0.7676(9) -0.0019(3) 0.7822(8) 0.054(2) Uani 1 1 d . . . . . H16 H 0.7540(12) 0.0489(4) 0.8380(10) 0.079(3) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Dy1 0.0082(5) 0.0074(4) 0.0113(4) 0.0001(3) 0.0025(3) 0.0001(3) O1 0.0141(16) 0.0129(13) 0.0171(12) -0.0052(10) 0.0030(11) 0.0031(11) O2 0.0068(15) 0.0150(13) 0.0189(12) -0.0018(9) 0.0016(10) -0.0021(10) O3 0.0117(16) 0.0113(13) 0.0196(13) 0.0012(9) 0.0038(11) 0.0018(10) O4 0.0144(17) 0.0128(13) 0.0177(12) -0.0021(9) 0.0024(11) -0.0016(10) O5 0.018(2) 0.0179(16) 0.0191(13) 0.0037(11) 0.0083(12) 0.0029(12) H1 0.030(4) 0.036(3) 0.041(3) 0.005(2) 0.018(3) 0.007(3) H2 0.034(4) 0.030(3) 0.033(3) 0.011(2) 0.011(2) 0.008(2) O6 0.047(2) 0.0126(16) 0.0250(16) -0.0037(12) 0.0224(16) -0.0048(13) H3 0.050(4) 0.027(3) 0.035(3) 0.001(2) 0.026(3) -0.004(3) H4 0.038(4) 0.023(3) 0.034(3) -0.004(2) 0.018(2) -0.003(2) O7 0.012(2) 0.052(2) 0.0180(17) 0.0015(13) 0.0055(14) -0.0048(15) H5 0.026(4) 0.060(4) 0.022(3) -0.001(2) 0.009(2) -0.006(3) H6 0.023(4) 0.040(3) 0.038(3) -0.005(2) 0.008(3) -0.004(2) O8 0.0162(17) 0.0134(14) 0.0162(13) 0.0013(10) 0.0003(12) -0.0034(11) H7 0.029(3) 0.021(3) 0.040(3) 0.005(2) 0.008(2) -0.008(2) H8 0.023(3) 0.028(3) 0.024(2) 0.0005(19) 0.000(2) -0.006(2) O9 0.027(2) 0.0291(18) 0.0198(15) 0.0041(13) 0.0132(15) 0.0010(15) H9 0.039(4) 0.048(4) 0.032(3) 0.004(3) 0.015(3) 0.005(3) H10 0.041(5) 0.043(4) 0.041(3) 0.005(3) 0.023(3) 0.006(3) O10 0.029(2) 0.0164(15) 0.0285(15) 0.0042(12) 0.0129(14) -0.0009(13) O11 0.028(2) 0.0300(18) 0.0286(16) 0.0011(13) 0.0119(15) 0.0046(14) O12 0.034(2) 0.0320(19) 0.0281(17) -0.0037(13) 0.0076(15) -0.0048(15) O13 0.061(3) 0.0282(18) 0.0301(19) 0.0062(14) 0.0160(19) 0.016(2) O14 0.025(3) 0.074(3) 0.035(2) 0.0148(19) 0.0172(17) 0.022(2) O15 0.021(2) 0.061(3) 0.0269(17) 0.0099(16) 0.0070(15) -0.0075(18) O16 0.177(9) 0.034(3) 0.079(4) 0.018(3) 0.091(5) 0.018(4) O17 0.018(2) 0.0299(17) 0.0212(17) 0.0025(12) 0.0071(14) 0.0003(14) H17 0.048(5) 0.043(4) 0.032(4) 0.003(3) 0.008(3) -0.003(3) H18 0.027(4) 0.037(3) 0.044(3) -0.005(2) 0.016(3) -0.010(3) N1 0.0124(11) 0.0180(10) 0.0271(9) -0.0033(7) 0.0021(8) -0.0008(8) H1A 0.026(4) 0.029(3) 0.051(4) -0.007(3) 0.008(3) -0.003(2) H1B 0.019(4) 0.035(4) 0.057(5) -0.001(3) 0.006(3) 0.001(2) N2 0.0202(12) 0.0203(9) 0.0326(10) 0.0027(7) 0.0105(9) 0.0081(8) N3 0.0124(11) 0.0219(10) 0.0387(11) -0.0055(8) 0.0052(8) -0.0023(7) N4 0.0137(12) 0.0134(8) 0.0291(10) 0.0013(7) 0.0032(9) -0.0001(8) H4A 0.021(4) 0.028(3) 0.051(4) 0.006(2) 0.014(3) 0.005(2) H4B 0.032(4) 0.024(3) 0.049(3) -0.003(2) 0.014(3) -0.009(3) N5 0.0164(12) 0.0222(9) 0.0375(11) -0.0106(8) 0.0051(9) -0.0066(8) N6 0.0209(12) 0.0187(10) 0.0443(12) -0.0035(8) 0.0046(9) 0.0053(8) N7 0.0156(13) 0.0164(11) 0.0400(12) -0.0027(8) -0.0022(10) 0.0005(8) H7A 0.035(4) 0.019(3) 0.052(4) -0.009(2) 0.005(3) -0.007(2) H7B 0.025(4) 0.033(3) 0.067(5) 0.000(3) -0.012(3) 0.009(3) N8 0.0228(12) 0.0193(9) 0.0291(10) 0.0005(7) -0.0013(9) 0.0095(8) N9 0.0157(11) 0.0232(9) 0.0249(9) -0.0017(7) 0.0017(8) -0.0038(7) N10 0.0186(12) 0.0106(9) 0.0346(10) 0.0006(7) 0.0005(9) 0.0028(8) H10A 0.023(4) 0.025(3) 0.045(3) -0.002(2) 0.003(3) 0.008(2) H10B 0.030(4) 0.024(3) 0.071(6) 0.003(3) -0.001(4) -0.004(3) N11 0.0228(13) 0.0143(11) 0.0420(13) -0.0019(7) 0.0027(9) -0.0081(8) N12 0.0205(12) 0.0150(9) 0.0289(9) 0.0010(7) 0.0047(8) 0.0035(7) N13 0.0243(14) 0.0280(12) 0.0308(11) 0.0031(9) 0.0137(11) 0.0050(9) H11 0.053(5) 0.055(4) 0.032(3) 0.000(3) 0.013(3) 0.006(4) H12 0.062(6) 0.051(5) 0.057(4) 0.010(4) 0.025(4) 0.001(4) H13 0.045(5) 0.067(5) 0.043(4) 0.002(3) 0.024(4) 0.001(4) H14 0.038(5) 0.049(4) 0.058(4) -0.001(3) 0.006(4) 0.018(3) C1 0.0126(15) 0.0095(10) 0.0171(11) 0.0000(8) 0.0040(10) -0.0001(9) C2 0.0159(15) 0.0099(11) 0.0177(11) -0.0013(8) 0.0047(10) 0.0000(9) C3 0.0135(14) 0.0139(11) 0.0213(11) 0.0011(8) 0.0085(10) 0.0041(9) C4 0.0129(15) 0.0137(11) 0.0248(12) -0.0029(9) 0.0058(10) -0.0009(9) C5 0.0111(14) 0.0141(11) 0.0139(10) -0.0021(8) 0.0020(9) 0.0002(9) C6 0.0088(14) 0.0161(12) 0.0174(11) -0.0008(8) 0.0041(9) -0.0012(9) C7 0.0117(14) 0.0163(12) 0.0216(12) -0.0026(9) 0.0017(10) -0.0007(9) C8 0.0137(15) 0.0171(12) 0.0242(12) -0.0021(9) 0.0027(10) 0.0028(10) C9 0.0151(15) 0.0099(10) 0.0180(11) -0.0008(9) 0.0033(10) -0.0002(9) C10 0.0151(15) 0.0093(11) 0.0210(11) 0.0014(8) 0.0026(10) 0.0020(9) C11 0.0186(15) 0.0123(11) 0.0185(11) -0.0004(8) 0.0010(10) 0.0046(10) C12 0.0143(15) 0.0152(11) 0.0177(11) 0.0013(8) 0.0048(10) 0.0004(9) C13 0.0091(13) 0.0118(11) 0.0146(10) -0.0007(8) 0.0021(9) 0.0001(9) C14 0.0125(14) 0.0125(11) 0.0172(11) 0.0019(8) 0.0023(10) -0.0002(9) C15 0.0146(15) 0.0120(12) 0.0260(12) -0.0004(9) 0.0024(10) -0.0027(9) C16 0.0138(14) 0.0112(11) 0.0186(11) 0.0017(8) 0.0034(9) 0.0024(9) C17 0.033(2) 0.0239(15) 0.0256(14) 0.0020(11) 0.0124(13) 0.0095(13) H17A 0.041(4) 0.048(4) 0.042(3) 0.004(3) 0.017(3) 0.001(3) H17B 0.070(6) 0.039(4) 0.062(5) -0.008(3) 0.034(4) 0.019(4) C18 0.042(2) 0.0235(16) 0.0280(15) 0.0081(12) 0.0127(14) 0.0142(14) H18A 0.075(7) 0.046(4) 0.037(4) 0.014(3) 0.025(4) 0.004(4) H18B 0.046(6) 0.062(6) 0.053(5) 0.011(3) 0.007(4) 0.032(4) C19 0.0192(19) 0.0421(19) 0.0379(18) -0.0001(14) 0.0071(15) 0.0030(13) H19A 0.052(6) 0.074(6) 0.070(6) -0.012(4) 0.048(5) -0.001(4) H19B 0.033(5) 0.077(6) 0.080(6) 0.008(5) 0.006(4) 0.017(4) C20 0.027(2) 0.0410(19) 0.0300(16) -0.0044(13) 0.0065(14) -0.0067(14) H20A 0.069(6) 0.064(5) 0.029(3) -0.003(3) 0.013(3) 0.001(4) H20B 0.037(5) 0.079(6) 0.072(6) -0.012(5) 0.007(4) -0.017(4) C21 0.058(3) 0.0319(19) 0.043(2) -0.0024(15) 0.011(2) -0.0129(18) H21A 0.092(9) 0.064(6) 0.096(8) -0.002(6) 0.019(7) -0.050(6) H21B 0.110(9) 0.055(5) 0.041(4) -0.013(3) 0.020(5) 0.004(5) C22 0.083(4) 0.0244(19) 0.055(3) 0.0133(17) 0.024(2) -0.003(2) H22A 0.145(12) 0.030(4) 0.115(10) 0.019(5) 0.006(9) -0.013(6) H22B 0.107(10) 0.078(7) 0.062(6) 0.027(5) 0.033(7) -0.010(6) C23 0.074(4) 0.0360(19) 0.037(2) 0.0098(15) 0.013(2) 0.033(2) H23B 0.105(9) 0.064(5) 0.039(5) 0.019(4) 0.018(5) 0.012(5) H23A 0.136(12) 0.052(6) 0.119(10) 0.013(6) 0.022(9) 0.053(7) C24 0.064(4) 0.079(3) 0.035(2) 0.010(2) 0.024(2) 0.053(3) H24A 0.086(9) 0.170(12) 0.040(5) -0.001(6) 0.038(5) 0.051(9) H24B 0.075(8) 0.097(8) 0.083(7) 0.013(6) 0.024(6) 0.059(7) C25 0.024(3) 0.099(4) 0.093(4) 0.056(3) 0.035(3) 0.031(2) H25A 0.030(6) 0.168(14) 0.188(16) 0.107(13) 0.032(8) 0.048(7) H25B 0.105(11) 0.146(13) 0.136(12) 0.072(10) 0.100(10) 0.075(10) C26 0.017(2) 0.111(5) 0.058(3) 0.046(3) -0.0017(19) -0.014(2) H26A 0.029(6) 0.151(12) 0.127(10) 0.073(9) 0.001(6) -0.029(6) H26B 0.073(7) 0.119(9) 0.041(5) 0.026(5) -0.010(4) -0.034(6) C27 0.040(3) 0.057(2) 0.040(2) -0.0119(17) 0.0177(18) -0.025(2) H27A 0.072(7) 0.108(8) 0.036(4) -0.014(4) 0.022(4) -0.035(6) H27B 0.080(9) 0.085(7) 0.085(8) -0.018(6) 0.036(7) -0.054(7) C28 0.055(3) 0.0208(18) 0.049(2) -0.0027(13) 0.025(2) -0.0140(14) H28A 0.068(7) 0.050(5) 0.062(5) 0.022(4) 0.027(5) -0.002(4) H15B 0.106(9) 0.024(4) 0.140(10) -0.022(5) 0.067(8) -0.013(5) H15 0.073(7) 0.034(5) 0.059(5) -0.003(3) 0.029(4) 0.000(3) H16 0.115(10) 0.059(6) 0.080(7) -0.003(5) 0.056(7) 0.010(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Dy1 O2 2.302(3) . ? Dy1 O3 2.342(3) . ? Dy1 O8 2.363(3) . ? Dy1 O1 2.364(3) . ? Dy1 O4 2.392(3) . ? Dy1 O7 2.422(4) . ? Dy1 O6 2.431(3) . ? Dy1 O5 2.446(4) . ? O1 C1 1.276(4) . ? O1 N1 2.267(4) . ? O2 C5 1.266(4) . ? O2 N4 2.257(3) . ? O3 C9 1.268(4) . ? O3 N7 2.249(4) . ? O4 C13 1.273(4) . ? O4 N10 2.256(3) . ? O5 H1 0.966(10) . ? O5 H2 0.965(7) . ? O6 H3 0.962(8) . ? O6 H4 0.958(7) . ? O7 H5 0.977(7) . ? O7 H6 0.958(9) . ? O8 H7 0.974(6) . ? O8 H8 0.972(6) . ? O9 H9 0.967(8) . ? O9 H10 0.967(11) . ? O10 C28 1.417(5) . ? O10 C17 1.418(5) . ? O11 C19 1.419(6) . ? O11 C18 1.427(5) . ? O12 C21 1.401(6) . ? O12 C20 1.411(5) . ? O13 C23 1.409(6) . ? O13 C22 1.416(8) . ? O14 C25 1.403(8) . ? O14 C24 1.423(7) . ? O15 C26 1.409(6) . ? O15 C27 1.423(7) . ? O16 H15 0.914(11) . ? O16 H16 0.912(17) . ? O17 H17 0.952(8) . ? O17 H18 0.968(9) . ? N1 C1 1.337(3) . ? N1 H1A 1.007(6) . ? N1 H1B 1.013(8) . ? N2 C3 1.156(3) . ? N3 C4 1.157(4) . ? N4 C5 1.338(3) . ? N4 H4A 1.005(8) . ? N4 H4B 1.011(6) . ? N5 C7 1.154(3) . ? N6 C8 1.161(4) . ? N7 C9 1.332(3) . ? N7 H7A 0.991(6) . ? N7 H7B 1.000(6) . ? N8 C11 1.160(3) . ? N9 C12 1.157(3) . ? N10 C13 1.338(3) . ? N10 H10A 1.011(7) . ? N10 H10B 0.992(7) . ? N11 C15 1.158(3) . ? N12 C16 1.156(3) . ? N13 H11 1.020(8) . ? N13 H12 1.041(9) . ? N13 H13 1.013(10) . ? N13 H14 1.022(8) . ? C1 C2 1.427(3) . ? C2 C3 1.407(4) . ? C2 C4 1.409(4) . ? C5 C6 1.431(4) . ? C6 C8 1.399(4) . ? C6 C7 1.405(3) . ? C9 C10 1.428(3) . ? C10 C11 1.396(3) . ? C10 C12 1.399(4) . ? C13 C14 1.423(4) . ? C14 C15 1.403(3) . ? C14 C16 1.405(3) . ? C17 C18 1.519(4) . ? C17 H17A 1.088(9) . ? C17 H17B 1.099(7) . ? C18 H18A 1.083(10) . ? C18 H18B 1.091(10) . ? C19 C20 1.496(5) . ? C19 H19A 1.090(10) . ? C19 H19B 1.096(9) . ? C20 H20A 1.086(9) . ? C20 H20B 1.119(10) . ? C21 C22 1.504(6) . ? C21 H21A 1.099(12) . ? C21 H21B 1.110(13) . ? C22 H22A 1.094(11) . ? C22 H22B 1.102(16) . ? C23 C24 1.496(9) . ? C23 H23B 1.103(12) . ? C23 H23A 1.108(12) . ? C24 H24A 1.098(10) . ? C24 H24B 1.089(10) . ? C25 C26 1.507(10) . ? C25 H25A 1.097(10) . ? C25 H25B 1.070(18) . ? C26 H26A 1.091(11) . ? C26 H26B 1.114(13) . ? C27 C28 1.500(7) . ? C27 H27A 1.077(10) . ? C27 H27B 1.096(10) . ? C28 H28A 1.093(11) . ? C28 H15B 1.091(10) . ? 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 O2 Dy1 O3 88.56(11) . . ? O2 Dy1 O8 74.58(11) . . ? O3 Dy1 O8 137.50(11) . . ? O2 Dy1 O1 89.90(11) . . ? O3 Dy1 O1 147.06(12) . . ? O8 Dy1 O1 73.00(11) . . ? O2 Dy1 O4 147.73(12) . . ? O3 Dy1 O4 81.93(10) . . ? O8 Dy1 O4 131.07(11) . . ? O1 Dy1 O4 82.00(10) . . ? O2 Dy1 O7 142.06(12) . . ? O3 Dy1 O7 106.78(13) . . ? O8 Dy1 O7 70.78(13) . . ? O1 Dy1 O7 94.36(13) . . ? O4 Dy1 O7 70.00(12) . . ? O2 Dy1 O6 79.43(13) . . ? O3 Dy1 O6 69.60(11) . . ? O8 Dy1 O6 69.08(11) . . ? O1 Dy1 O6 142.07(12) . . ? O4 Dy1 O6 124.62(13) . . ? O7 Dy1 O6 74.22(14) . . ? O2 Dy1 O5 72.98(12) . . ? O3 Dy1 O5 74.60(11) . . ? O8 Dy1 O5 132.73(13) . . ? O1 Dy1 O5 73.52(11) . . ? O4 Dy1 O5 74.76(12) . . ? O7 Dy1 O5 144.03(13) . . ? O6 Dy1 O5 134.84(12) . . ? C1 O1 Dy1 136.5(2) . . ? N1 O1 Dy1 106.77(13) . . ? C5 O2 Dy1 138.5(2) . . ? N4 O2 Dy1 108.08(14) . . ? C9 O3 Dy1 141.3(2) . . ? N7 O3 Dy1 110.70(13) . . ? C13 O4 Dy1 135.0(2) . . ? N10 O4 Dy1 105.84(12) . . ? Dy1 O5 H1 116.1(4) . . ? Dy1 O5 H2 120.1(5) . . ? H1 O5 H2 104.6(7) . . ? Dy1 O6 H3 115.1(4) . . ? Dy1 O6 H4 131.3(4) . . ? H3 O6 H4 110.8(6) . . ? Dy1 O7 H5 112.8(5) . . ? Dy1 O7 H6 136.7(5) . . ? H5 O7 H6 108.0(7) . . ? Dy1 O8 H7 125.8(4) . . ? Dy1 O8 H8 123.7(4) . . ? H7 O8 H8 110.4(5) . . ? H9 O9 H10 106.3(7) . . ? C28 O10 C17 114.0(3) . . ? C19 O11 C18 112.7(4) . . ? C21 O12 C20 112.1(3) . . ? C23 O13 C22 110.5(4) . . ? C25 O14 C24 112.7(5) . . ? C26 O15 C27 113.0(4) . . ? H15 O16 H16 111.3(11) . . ? H17 O17 H18 107.8(7) . . ? C1 N1 H1A 119.0(4) . . ? O1 N1 H1A 89.9(4) . . ? C1 N1 H1B 121.9(5) . . ? O1 N1 H1B 150.9(4) . . ? H1A N1 H1B 119.2(6) . . ? C5 N4 H4A 118.9(4) . . ? O2 N4 H4A 90.0(4) . . ? C5 N4 H4B 122.6(4) . . ? O2 N4 H4B 151.6(4) . . ? H4A N4 H4B 118.4(5) . . ? C9 N7 H7A 118.1(4) . . ? O3 N7 H7A 89.0(4) . . ? C9 N7 H7B 121.1(5) . . ? O3 N7 H7B 150.2(5) . . ? H7A N7 H7B 119.7(6) . . ? C13 N10 H10A 118.1(4) . . ? O4 N10 H10A 88.8(4) . . ? C13 N10 H10B 122.0(5) . . ? O4 N10 H10B 151.4(5) . . ? H10A N10 H10B 119.6(6) . . ? H11 N13 H12 108.8(7) . . ? H11 N13 H13 107.9(7) . . ? H12 N13 H13 108.6(8) . . ? H11 N13 H14 109.2(7) . . ? H12 N13 H14 108.8(8) . . ? H13 N13 H14 113.5(7) . . ? O1 C1 N1 120.3(3) . . ? O1 C1 C2 120.9(3) . . ? N1 C1 C2 118.8(2) . . ? C3 C2 C4 119.4(2) . . ? C3 C2 C1 120.1(2) . . ? C4 C2 C1 120.5(2) . . ? N2 C3 C2 176.5(3) . . ? N3 C4 C2 178.9(3) . . ? O2 C5 N4 120.2(3) . . ? O2 C5 C6 120.7(2) . . ? N4 C5 C6 119.1(2) . . ? C8 C6 C7 119.5(2) . . ? C8 C6 C5 119.7(2) . . ? C7 C6 C5 120.8(2) . . ? N5 C7 C6 178.2(3) . . ? N6 C8 C6 179.4(4) . . ? O3 C9 N7 119.8(3) . . ? O3 C9 C10 121.6(3) . . ? N7 C9 C10 118.6(2) . . ? C11 C10 C12 118.4(2) . . ? C11 C10 C9 120.2(2) . . ? C12 C10 C9 121.3(2) . . ? N8 C11 C10 178.2(3) . . ? N9 C12 C10 177.1(3) . . ? O4 C13 N10 119.5(3) . . ? O4 C13 C14 121.8(2) . . ? N10 C13 C14 118.6(2) . . ? C15 C14 C16 118.0(2) . . ? C15 C14 C13 119.9(2) . . ? C16 C14 C13 122.1(2) . . ? N11 C15 C14 177.5(3) . . ? N12 C16 C14 178.1(3) . . ? O10 C17 C18 112.7(3) . . ? O10 C17 H17A 106.1(5) . . ? C18 C17 H17A 110.9(5) . . ? O10 C17 H17B 109.3(6) . . ? C18 C17 H17B 109.1(5) . . ? H17A C17 H17B 108.7(7) . . ? O11 C18 C17 111.4(3) . . ? O11 C18 H18A 106.4(6) . . ? C17 C18 H18A 111.5(6) . . ? O11 C18 H18B 110.0(6) . . ? C17 C18 H18B 109.7(6) . . ? H18A C18 H18B 107.6(8) . . ? O11 C19 C20 109.1(3) . . ? O11 C19 H19A 111.2(6) . . ? C20 C19 H19A 110.1(6) . . ? O11 C19 H19B 109.3(7) . . ? C20 C19 H19B 109.1(6) . . ? H19A C19 H19B 107.9(9) . . ? O12 C20 C19 108.9(3) . . ? C19 C20 C21 142.7(3) . . ? O12 C20 H20A 110.4(6) . . ? C19 C20 H20A 110.3(6) . . ? C21 C20 H20A 92.7(6) . . ? O12 C20 H20B 109.1(7) . . ? C19 C20 H20B 109.5(7) . . ? C21 C20 H20B 89.1(6) . . ? H20A C20 H20B 108.5(8) . . ? O12 C21 C22 108.7(4) . . ? C22 C21 C20 142.8(3) . . ? O12 C21 H21A 110.9(9) . . ? C22 C21 H21A 110.1(8) . . ? C20 C21 H21A 92.4(8) . . ? O12 C21 H21B 111.0(6) . . ? C22 C21 H21B 108.5(8) . . ? C20 C21 H21B 91.4(6) . . ? H21A C21 H21B 107.5(10) . . ? O13 C22 C21 108.8(4) . . ? C21 C22 C23 143.4(4) . . ? O13 C22 H22A 111.4(10) . . ? C21 C22 H22A 110.1(8) . . ? C23 C22 H22A 89.8(8) . . ? O13 C22 H22B 109.8(8) . . ? C21 C22 H22B 109.3(8) . . ? C23 C22 H22B 92.4(8) . . ? H22A C22 H22B 107.4(11) . . ? O13 C23 C24 108.9(4) . . ? C24 C23 C22 143.7(3) . . ? O13 C23 H23B 110.0(7) . . ? C24 C23 H23B 110.6(8) . . ? C22 C23 H23B 90.5(8) . . ? O13 C23 H23A 110.2(8) . . ? C24 C23 H23A 109.6(10) . . ? C22 C23 H23A 90.3(9) . . ? H23B C23 H23A 107.5(11) . . ? O14 C24 C23 109.5(4) . . ? O14 C24 H24A 108.5(10) . . ? C23 C24 H24A 109.9(10) . . ? O14 C24 H24B 110.2(9) . . ? C23 C24 H24B 109.3(10) . . ? H24A C24 H24B 109.4(10) . . ? O14 C25 C26 109.1(5) . . ? O14 C25 H25A 110.2(9) . . ? C26 C25 H25A 109.4(13) . . ? O14 C25 H25B 109.4(12) . . ? C26 C25 H25B 111.0(10) . . ? H25A C25 H25B 107.8(13) . . ? O15 C26 C25 108.0(5) . . ? O15 C26 H26A 110.2(7) . . ? C25 C26 H26A 111.0(12) . . ? O15 C26 H26B 109.9(8) . . ? C25 C26 H26B 111.4(8) . . ? H26A C26 H26B 106.3(11) . . ? O15 C27 C28 107.9(3) . . ? O15 C27 H27A 110.3(8) . . ? C28 C27 H27A 109.4(8) . . ? O15 C27 H27B 110.4(9) . . ? C28 C27 H27B 110.6(9) . . ? H27A C27 H27B 108.2(9) . . ? O10 C28 C27 108.2(3) . . ? O10 C28 H28A 111.1(6) . . ? C27 C28 H28A 109.8(7) . . ? O10 C28 H15B 110.6(7) . . ? C27 C28 H15B 107.0(8) . . ? H28A C28 H15B 110.1(9) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O5 H1 N2 0.966(10) 1.926(8) 2.892(5) 178.1(7) 3_755 O5 H2 N5 0.965(7) 1.897(6) 2.852(4) 169.7(6) 4_565 O6 H3 O9 0.962(8) 1.792(8) 2.718(5) 160.7(7) . O6 H4 N12 0.958(7) 1.916(6) 2.854(4) 165.5(6) 4_666 O7 H5 O9 0.977(7) 1.807(7) 2.765(5) 166.0(7) . O7 H6 N3 0.958(9) 1.978(8) 2.918(5) 166.4(6) 3_655 O8 H7 N11 0.974(6) 1.789(6) 2.759(4) 173.7(6) 3_655 O8 H8 N8 0.972(6) 1.797(5) 2.768(3) 176.0(6) 4_666 O9 H9 O10 0.967(8) 1.849(7) 2.810(5) 172.2(8) . O9 H10 O14 0.967(11) 1.788(9) 2.753(7) 175.1(7) . O16 H16 O5 0.912(17) 2.612(12) 3.311(8) 134.0(10) 1_556 O16 H15 N6 0.914(11) 2.019(9) 2.909(7) 164.1(10) 3_756 O17 H17 O4 0.952(8) 2.168(8) 3.050(5) 153.4(8) 1_556 O17 H17 O5 0.952(8) 2.484(8) 3.156(5) 127.6(7) 1_556 O17 H18 N9 0.968(9) 1.911(7) 2.819(4) 155.2(6) 4_566 N1 H1A O2 1.007(6) 2.122(7) 3.076(3) 157.3(6) . N4 H4A O3 1.005(8) 2.091(8) 3.036(4) 155.9(5) . N4 H4B O17 1.011(6) 2.086(7) 3.068(4) 163.4(6) 4_665 N7 H7A O4 0.991(6) 1.943(7) 2.879(3) 156.4(6) . N10 H10A O1 1.011(7) 1.928(7) 2.885(4) 156.8(5) . N13 H11 O10 1.020(8) 2.550(9) 3.142(5) 116.7(6) . N13 H11 O15 1.020(8) 2.006(9) 3.012(5) 168.4(8) . N13 H12 O12 1.041(9) 2.498(11) 3.103(5) 116.3(7) . N13 H12 O13 1.041(9) 1.922(9) 2.944(5) 166.8(8) . N13 H13 O17 1.013(10) 1.876(10) 2.865(5) 164.5(7) . N13 H14 O11 1.022(8) 1.911(9) 2.902(5) 162.5(8) . _refine_diff_density_max 1.005 _refine_diff_density_min -0.985 _refine_diff_density_rms 0.220 _shelxl_version_number 2013-2 _shelx_res_file ; REM p2n in P2/n neutron REM R1 = 0.0750 for 6418 Fo > 4sig(Fo) and 0.1060 for all 7928 data REM 982 parameters refined using 0 restraints REM Highest difference peak 1.005, deepest hole -0.985, 1-sigma level 0.220 REM p2n in P2/n neutron REM R1 = 0.0750 for 6418 Fo > 4sig(Fo) and 0.1060 for all 7928 data REM 982 parameters refined using 0 restraints REM Highest difference peak 1.005, deepest hole -0.985, 1-sigma level 0.220 TITL p2n in P2/n neutron CELL 0.71073 13.2276 24.2200 14.1006 90.000 112.907 90.000 ZERR 4.0000 0.0005 0.0008 0.0005 0.000 0.004 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C 0 0 0 0 0 0 0 0 6.64 0 0 0 0.916 12.011 SFAC H 0 0 0 0 0 0 0 0 -3.7390 0 0 0 0.78 1.0079 SFAC N 0 0 0 0 0 0 0 0 9.36 0 0 0 0.88 14.0067 SFAC O 0 0 0 0 0 0 0 0 5.803 0 0 0 0.89 15.9994 SFAC DY 0 0 0 0 0 0 0 0 16.9 0 0 0 1.773 162.50 UNIT 112 200 52 68 4 MERG 2 OMIT -2 180 FMAP GRID PLAN TEMP -150 SIZE 0.34 0.2 0.16 BOND BOND $H EQIV $1 -x+2, -y, -z EQIV $2 x-1/2, -y+1/2, z-1/2 EQIV $3 x+1/2, -y+1/2, z+1/2 EQIV $4 -x+1, -y, -z EQIV $5 -x+2, -y, -z+1 EQIV $6 x, y, z+1 EQIV $7 x-1/2, -y+1/2, z+1/2 EQIV $8 x+1/2, -y+1/2, z-1/2 HTAB O5 N2_$1 HTAB O5 N5_$2 HTAB O6 O9 HTAB O6 N12_$3 HTAB O7 O9 HTAB O7 N3_$4 HTAB O8 N11_$4 HTAB O8 N8_$3 HTAB O9 O10 HTAB O9 O14 HTAB O16 O5_$6 HTAB O16 N6_$5 HTAB O17 O4_$6 HTAB O17 O5_$6 HTAB O17 N9_$7 HTAB N1 O2 HTAB N4 O3 HTAB N4 O17_$8 HTAB N7 O4 HTAB N10 O1 HTAB N13 O10 HTAB N13 O15 HTAB N13 O12 HTAB N13 O13 HTAB N13 O17 HTAB N13 O11 HTAB N13 O16B L.S. 4 ACTA 55 WGHT 0.100000 FVAR 0.55594 DY1 5 0.746647 0.134581 0.078991 11.00000 0.00815 0.00737 = 0.01126 0.00006 0.00249 0.00012 O1 4 0.771261 0.044618 0.026592 11.00000 0.01411 0.01292 = 0.01708 -0.00519 0.00301 0.00313 O2 4 0.932982 0.149405 0.137959 11.00000 0.00680 0.01502 = 0.01886 -0.00176 0.00158 -0.00213 O3 4 0.719909 0.228395 0.036242 11.00000 0.01166 0.01125 = 0.01958 0.00117 0.00377 0.00177 O4 4 0.575419 0.126759 -0.065485 11.00000 0.01443 0.01281 = 0.01774 -0.00208 0.00241 -0.00160 O5 4 0.791853 0.145475 -0.072477 11.00000 0.01836 0.01786 = 0.01906 0.00368 0.00826 0.00287 H1 2 0.865032 0.134477 -0.064238 11.00000 0.02983 0.03625 = 0.04094 0.00524 0.01750 0.00709 H2 2 0.780550 0.180535 -0.107675 11.00000 0.03418 0.03028 = 0.03272 0.01084 0.01135 0.00782 O6 4 0.775708 0.189657 0.231544 11.00000 0.04749 0.01262 = 0.02505 -0.00372 0.02243 -0.00481 H3 2 0.759147 0.171287 0.284229 11.00000 0.04955 0.02747 = 0.03487 0.00118 0.02599 -0.00420 H4 2 0.780203 0.228807 0.242185 11.00000 0.03803 0.02253 = 0.03359 -0.00399 0.01792 -0.00251 O7 4 0.603302 0.107546 0.136254 11.00000 0.01220 0.05192 = 0.01803 0.00151 0.00550 -0.00478 H5 2 0.625470 0.111028 0.210630 11.00000 0.02637 0.05957 = 0.02198 -0.00081 0.00911 -0.00593 H6 2 0.525162 0.103433 0.105889 11.00000 0.02339 0.03971 = 0.03751 -0.00472 0.00778 -0.00415 O8 4 0.823906 0.080613 0.229855 11.00000 0.01618 0.01344 = 0.01622 0.00128 0.00026 -0.00337 H7 2 0.797445 0.044683 0.241279 11.00000 0.02850 0.02115 = 0.04043 0.00535 0.00799 -0.00848 H8 2 0.890320 0.090665 0.288212 11.00000 0.02260 0.02779 = 0.02367 0.00049 -0.00025 -0.00588 O9 4 0.690006 0.129482 0.345134 11.00000 0.02745 0.02911 = 0.01985 0.00406 0.01319 0.00102 H9 2 0.722878 0.098459 0.389695 11.00000 0.03929 0.04768 = 0.03246 0.00436 0.01514 0.00475 H10 2 0.641586 0.147027 0.372705 11.00000 0.04128 0.04315 = 0.04095 0.00486 0.02290 0.00607 O10 4 0.769152 0.039469 0.479601 11.00000 0.02884 0.01635 = 0.02846 0.00420 0.01289 -0.00087 O11 4 0.936990 0.073250 0.679485 11.00000 0.02799 0.03005 = 0.02860 0.00107 0.01187 0.00462 O12 4 0.938690 0.186871 0.628138 11.00000 0.03381 0.03199 = 0.02814 -0.00370 0.00762 -0.00485 O13 4 0.736508 0.239706 0.540248 11.00000 0.06069 0.02820 = 0.03009 0.00623 0.01599 0.01621 O14 4 0.543160 0.179336 0.412681 11.00000 0.02522 0.07404 = 0.03452 0.01483 0.01721 0.02183 O15 4 0.556280 0.065865 0.449063 11.00000 0.02121 0.06135 = 0.02692 0.00995 0.00702 -0.00749 O16 4 0.756796 0.035484 0.778593 11.00000 0.17685 0.03372 = 0.07911 0.01750 0.09114 0.01791 O17 4 0.578934 0.146921 0.722342 11.00000 0.01771 0.02985 = 0.02122 0.00246 0.00710 0.00033 H17 2 0.602522 0.139259 0.793962 11.00000 0.04847 0.04346 = 0.03198 0.00333 0.00815 -0.00290 H18 2 0.504465 0.133504 0.688625 11.00000 0.02695 0.03699 = 0.04434 -0.00471 0.01566 -0.00951 N1 3 0.952509 0.024902 0.105606 11.00000 0.01245 0.01801 = 0.02708 -0.00334 0.00205 -0.00080 H1A 2 0.968275 0.064941 0.124996 11.00000 0.02592 0.02926 = 0.05092 -0.00682 0.00815 -0.00261 H1B 2 1.015408 -0.002434 0.127759 11.00000 0.01926 0.03499 = 0.05738 -0.00134 0.00608 0.00148 N2 3 0.991159 -0.111532 0.052419 11.00000 0.02016 0.02025 = 0.03264 0.00266 0.01051 0.00806 N3 3 0.629662 -0.081743 -0.069146 11.00000 0.01242 0.02192 = 0.03870 -0.00548 0.00518 -0.00230 N4 3 0.963559 0.240861 0.164889 11.00000 0.01369 0.01341 = 0.02911 0.00134 0.00320 -0.00005 H4A 2 0.882899 0.248156 0.127334 11.00000 0.02063 0.02836 = 0.05064 0.00559 0.01376 0.00540 H4B 2 1.014363 0.273413 0.192524 11.00000 0.03190 0.02367 = 0.04877 -0.00330 0.01357 -0.00850 N5 3 1.248331 0.258353 0.301200 11.00000 0.01642 0.02223 = 0.03746 -0.01062 0.00514 -0.00658 N6 3 1.186677 0.079448 0.235610 11.00000 0.02095 0.01869 = 0.04435 -0.00350 0.00464 0.00533 N7 3 0.544877 0.244561 -0.069995 11.00000 0.01559 0.01641 = 0.03999 -0.00267 -0.00219 0.00050 H7A 2 0.533788 0.204184 -0.080510 11.00000 0.03502 0.01920 = 0.05213 -0.00868 0.00513 -0.00661 H7B 2 0.486453 0.270547 -0.113398 11.00000 0.02506 0.03290 = 0.06679 0.00048 -0.01185 0.00890 N8 3 0.507852 0.386790 -0.102298 11.00000 0.02280 0.01925 = 0.02908 0.00051 -0.00134 0.00948 N9 3 0.853932 0.362271 0.096283 11.00000 0.01570 0.02322 = 0.02494 -0.00171 0.00168 -0.00383 N10 3 0.536958 0.035671 -0.084307 11.00000 0.01859 0.01058 = 0.03460 0.00059 0.00053 0.00280 H10A 2 0.617712 0.027755 -0.045390 11.00000 0.02293 0.02503 = 0.04545 -0.00229 0.00308 0.00784 H10B 2 0.484959 0.004604 -0.112192 11.00000 0.02972 0.02387 = 0.07123 0.00253 -0.00114 -0.00448 N11 3 0.265282 0.019253 -0.251390 11.00000 0.02284 0.01431 = 0.04200 -0.00193 0.00267 -0.00809 N12 3 0.316507 0.198072 -0.203214 11.00000 0.02052 0.01497 = 0.02894 0.00096 0.00474 0.00345 N13 3 0.727063 0.128758 0.621756 11.00000 0.02432 0.02796 = 0.03075 0.00313 0.01367 0.00497 H11 2 0.676830 0.107224 0.558955 11.00000 0.05306 0.05550 = 0.03195 -0.00039 0.01309 0.00612 H12 2 0.743099 0.167241 0.597836 11.00000 0.06218 0.05096 = 0.05731 0.00972 0.02541 0.00069 H13 2 0.686555 0.134412 0.668946 11.00000 0.04537 0.06706 = 0.04275 0.00179 0.02445 0.00065 H14 2 0.799455 0.107897 0.655687 11.00000 0.03820 0.04939 = 0.05835 -0.00088 0.00625 0.01766 C1 1 0.848972 0.009353 0.051331 11.00000 0.01263 0.00954 = 0.01708 0.00004 0.00401 -0.00013 C2 1 0.827664 -0.046873 0.019666 11.00000 0.01593 0.00993 = 0.01774 -0.00133 0.00474 0.00001 C3 1 0.915416 -0.083579 0.036304 11.00000 0.01354 0.01394 = 0.02133 0.00108 0.00855 0.00409 C4 1 0.719006 -0.065966 -0.029931 11.00000 0.01295 0.01367 = 0.02477 -0.00287 0.00578 -0.00086 C5 1 1.000056 0.188886 0.172445 11.00000 0.01112 0.01410 = 0.01393 -0.00206 0.00198 0.00018 C6 1 1.115496 0.178689 0.220526 11.00000 0.00882 0.01613 = 0.01741 -0.00076 0.00412 -0.00120 C7 1 1.189491 0.222090 0.264320 11.00000 0.01167 0.01630 = 0.02162 -0.00263 0.00167 -0.00065 C8 1 1.154838 0.124544 0.228778 11.00000 0.01375 0.01711 = 0.02421 -0.00209 0.00275 0.00276 C9 1 0.644844 0.262688 -0.011419 11.00000 0.01510 0.00991 = 0.01803 -0.00078 0.00333 -0.00019 C10 1 0.664502 0.320815 -0.004102 11.00000 0.01507 0.00928 = 0.02101 0.00140 0.00258 0.00196 C11 1 0.579983 0.357463 -0.057333 11.00000 0.01858 0.01229 = 0.01846 -0.00036 0.00097 0.00460 C12 1 0.769055 0.342319 0.051779 11.00000 0.01434 0.01522 = 0.01765 0.00130 0.00479 0.00041 C13 1 0.505351 0.088395 -0.103181 11.00000 0.00907 0.01176 = 0.01461 -0.00073 0.00209 0.00005 C14 1 0.393992 0.099917 -0.166850 11.00000 0.01254 0.01251 = 0.01717 0.00191 0.00227 -0.00019 C15 1 0.321690 0.056428 -0.213774 11.00000 0.01456 0.01202 = 0.02604 -0.00041 0.00240 -0.00269 C16 1 0.352959 0.154063 -0.185696 11.00000 0.01380 0.01116 = 0.01861 0.00167 0.00338 0.00241 C17 1 0.880510 0.022455 0.518090 11.00000 0.03268 0.02392 = 0.02559 0.00196 0.01240 0.00950 H17A 2 0.923171 0.052173 0.489047 11.00000 0.04097 0.04819 = 0.04192 0.00446 0.01656 0.00069 H17B 2 0.886048 -0.018474 0.486847 11.00000 0.07046 0.03858 = 0.06242 -0.00751 0.03410 0.01939 C18 1 0.931888 0.019900 0.634908 11.00000 0.04213 0.02354 = 0.02800 0.00815 0.01274 0.01424 H18A 2 0.884300 -0.005782 0.665116 11.00000 0.07462 0.04600 = 0.03716 0.01438 0.02488 0.00424 H18B 2 1.013999 0.002159 0.660105 11.00000 0.04562 0.06222 = 0.05322 0.01098 0.00728 0.03217 C19 1 1.032938 0.102866 0.688815 11.00000 0.01916 0.04209 = 0.03791 -0.00006 0.00711 0.00301 H19A 2 1.047859 0.100492 0.618181 11.00000 0.05214 0.07350 = 0.07018 -0.01198 0.04751 -0.00147 H19B 2 1.103983 0.084886 0.751101 11.00000 0.03274 0.07665 = 0.08041 0.00804 0.00578 0.01671 C20 1 1.020593 0.161799 0.714131 11.00000 0.02745 0.04100 = 0.03005 -0.00441 0.00648 -0.00671 H20A 2 0.998981 0.164164 0.780840 11.00000 0.06932 0.06360 = 0.02896 -0.00323 0.01297 0.00058 H20B 2 1.100044 0.184083 0.732219 11.00000 0.03745 0.07879 = 0.07211 -0.01153 0.00732 -0.01726 C21 1 0.927299 0.243209 0.644124 11.00000 0.05772 0.03187 = 0.04276 -0.00239 0.01127 -0.01287 H21A 2 1.004007 0.265539 0.657609 11.00000 0.09245 0.06399 = 0.09574 -0.00169 0.01924 -0.04966 H21B 2 0.906637 0.249852 0.712391 11.00000 0.11000 0.05469 = 0.04141 -0.01308 0.01977 0.00360 C22 1 0.835792 0.266214 0.550986 11.00000 0.08281 0.02436 = 0.05476 0.01327 0.02401 -0.00304 H22A 2 0.830269 0.310958 0.558569 11.00000 0.14546 0.03009 = 0.11461 0.01916 0.00565 -0.01331 H22B 2 0.853766 0.258507 0.482102 11.00000 0.10736 0.07824 = 0.06174 0.02733 0.03293 -0.01002 C23 1 0.647663 0.262442 0.457203 11.00000 0.07387 0.03601 = 0.03652 0.00977 0.01327 0.03293 H23B 2 0.660930 0.257386 0.385157 11.00000 0.10541 0.06374 = 0.03923 0.01889 0.01755 0.01200 H23A 2 0.640980 0.307267 0.469304 11.00000 0.13620 0.05176 = 0.11895 0.01283 0.02196 0.05325 C24 1 0.544270 0.234107 0.449566 11.00000 0.06376 0.07904 = 0.03505 0.00994 0.02363 0.05309 H24A 2 0.540354 0.232005 0.525847 11.00000 0.08621 0.17036 = 0.03952 -0.00085 0.03783 0.05135 H24B 2 0.473902 0.257133 0.397353 11.00000 0.07489 0.09732 = 0.08276 0.01259 0.02400 0.05930 C25 1 0.453413 0.148398 0.412601 11.00000 0.02369 0.09867 = 0.09262 0.05603 0.03485 0.03118 H25A 2 0.376294 0.167314 0.360907 11.00000 0.03025 0.16763 = 0.18789 0.10693 0.03168 0.04814 H25B 2 0.453383 0.148114 0.488454 11.00000 0.10489 0.14610 = 0.13628 0.07188 0.10004 0.07462 C26 1 0.461226 0.090576 0.376485 11.00000 0.01687 0.11140 = 0.05804 0.04572 -0.00166 -0.01437 H26A 2 0.388762 0.066429 0.368711 11.00000 0.02932 0.15081 = 0.12742 0.07273 0.00095 -0.02891 H26B 2 0.465577 0.090712 0.299194 11.00000 0.07295 0.11903 = 0.04146 0.02619 -0.00996 -0.03399 C27 1 0.581863 0.014324 0.415342 11.00000 0.03970 0.05666 = 0.04048 -0.01192 0.01772 -0.02503 H27A 2 0.578521 0.017842 0.338066 11.00000 0.07161 0.10769 = 0.03622 -0.01373 0.02194 -0.03495 H27B 2 0.522731 -0.017289 0.415748 11.00000 0.08019 0.08467 = 0.08523 -0.01772 0.03644 -0.05397 C28 1 0.695840 -0.001475 0.486527 11.00000 0.05516 0.02080 = 0.04914 -0.00274 0.02500 -0.01402 H28A 2 0.699840 -0.004990 0.565189 11.00000 0.06819 0.04993 = 0.06186 0.02214 0.02662 -0.00185 H15B 2 0.713711 -0.041311 0.460335 11.00000 0.10578 0.02420 = 0.14027 -0.02208 0.06736 -0.01342 H15 2 0.767621 -0.001864 0.782195 11.00000 0.07294 0.03449 = 0.05885 -0.00264 0.02929 -0.00005 H16 2 0.754008 0.048918 0.837957 11.00000 0.11502 0.05910 = 0.07989 -0.00302 0.05585 0.00964 HKLF 4 REM p2n in P2/n neutron REM R1 = 0.0750 for 6418 Fo > 4sig(Fo) and 0.1060 for all 7928 data REM 982 parameters refined using 0 restraints END WGHT 0.0000 113.7447 REM Highest difference peak 1.005, deepest hole -0.985, 1-sigma level 0.220 Q1 1 0.7723 0.1373 0.1459 11.00000 0.05 1.00 Q2 1 0.9090 0.0920 0.5967 11.00000 0.05 0.91 Q3 1 0.6907 0.1553 0.1559 11.00000 0.05 0.87 Q4 1 0.8104 0.0286 0.8003 11.00000 0.05 0.87 Q5 1 0.5401 0.0661 0.3699 11.00000 0.05 0.84 Q6 1 0.9809 -0.0431 0.1805 11.00000 0.05 0.83 Q7 1 0.5370 0.2366 -0.1558 11.00000 0.05 0.83 Q8 1 1.0856 0.2599 0.2969 11.00000 0.05 0.82 Q9 1 0.9728 0.1921 0.6974 11.00000 0.05 0.82 Q10 1 0.5911 -0.1096 -0.1407 11.00000 0.05 0.82 Q11 1 0.5475 0.2696 0.5221 11.00000 0.05 0.82 Q12 1 1.0956 0.1292 0.3205 11.00000 0.05 0.82 Q13 1 1.1160 0.1603 0.2851 11.00000 0.05 0.81 Q14 1 1.0981 0.0917 0.1051 11.00000 0.05 0.80 Q15 1 1.0914 0.2792 0.6043 11.00000 0.05 0.80 Q16 1 0.6410 -0.1022 0.0371 11.00000 0.05 0.80 Q17 1 0.7098 0.0142 0.7735 11.00000 0.05 0.80 Q18 1 1.0360 0.0406 0.6735 11.00000 0.05 0.78 Q19 1 0.5241 -0.0083 0.3109 11.00000 0.05 0.78 Q20 1 0.7043 0.1052 0.7796 11.00000 0.05 0.78 ; _shelx_res_checksum 23950 _shelx_hkl_file ; 0 1 2 1131.3 27.2 0 1 3 60.5 9.6 0 1 4 1405.6 16.6 0 1 5 1633.4 29.4 0 1 6 3323.5 31.2 0 1 7 7549.2 49.7 0 1 8 258.8 28.5 0 1 9 2623.6 40.3 0 1 10 5177.5 55.2 0 1 11 2375.2 605.7 0 1 13 4637.5 904.1 0 1 14 3804.8 1456.7 0 2 1 276.2 12.7 0 2 3 1801.0 16.4 0 2 5 3495.8 23.8 0 2 7 1899.0 27.1 0 2 9 1352.2 32.3 0 2 11 8234.1 108.1 0 3 1 1599.0 33.8 0 3 2 565.8 26.6 0 3 4 4280.5 61.6 0 3 5 3158.0 31.7 0 3 7 93.3 22.8 0 3 8 5230.3 41.1 0 3 10 1017.5 62.0 0 3 11 262.5 47.6 0 4 1 2573.2 47.8 0 4 3 656.0 21.7 0 4 5 91.7 13.6 0 4 7 -23.9 23.4 0 4 9 814.0 42.3 0 4 11 1126.8 154.1 0 4 13 4600.8 639.3 0 4 15 1614.1 60.7 0 5 1 7954.0 136.5 0 5 2 981.6 14.2 0 5 3 8560.0 86.6 0 5 4 183.0 12.6 0 5 6 3259.3 35.7 0 5 7 207.5 25.5 0 5 8 17536.4 134.3 0 5 9 436.3 33.5 0 5 11 2055.0 169.2 0 5 12 1840.2 75.2 0 6 1 1360.3 20.8 0 6 5 3121.2 28.4 0 6 7 3246.9 33.3 0 6 11 1624.1 101.7 0 6 13 5757.9 957.0 0 7 1 3278.4 42.8 0 7 2 4819.0 55.8 0 7 3 63.9 16.4 0 7 4 113.3 15.5 0 7 5 4051.7 47.2 0 7 6 248.6 23.1 0 7 8 1678.3 51.4 0 7 9 8937.4 99.9 0 7 10 1673.2 49.9 0 7 12 593.5 45.0 0 7 13 4554.7 1242.0 0 8 1 1960.5 22.0 0 8 3 5625.8 47.0 0 8 5 2713.2 27.2 0 8 7 2015.7 45.8 0 8 9 4660.1 68.5 0 8 11 1818.8 177.2 0 9 1 430.3 11.7 0 9 2 1790.5 22.1 0 9 4 2185.8 27.3 0 9 5 333.0 21.5 0 9 7 1891.5 38.8 0 9 8 1485.5 43.3 0 9 11 1499.4 44.2 0 9 16 752.8 215.2 0 10 1 344.7 15.0 0 10 3 5644.8 42.0 0 10 7 4219.8 41.0 0 10 9 2357.8 54.9 0 10 11 2242.0 905.9 0 11 1 2718.4 29.0 0 11 2 540.6 18.8 0 11 3 4733.5 40.6 0 11 4 654.5 26.4 0 11 5 167.5 22.7 0 11 6 1151.1 27.4 0 11 7 342.3 31.9 0 11 8 404.8 42.5 0 11 9 480.7 72.5 0 11 10 2311.4 508.7 0 11 12 319.7 952.2 0 11 13 971.5 101.9 0 12 1 7.1 15.6 0 12 5 1236.9 25.1 0 12 7 5455.2 61.0 0 13 1 293.0 18.8 0 13 2 176.6 21.9 0 13 3 151.1 21.1 0 13 4 11944.8 73.6 0 13 5 1964.1 31.8 0 13 6 1439.3 29.6 0 13 7 1088.1 44.1 0 13 8 2717.2 63.2 0 13 9 1588.4 205.0 0 13 10 3261.7 108.3 0 13 11 809.5 45.8 0 14 1 2464.2 26.0 0 14 3 1234.1 23.4 0 14 5 294.2 29.8 0 14 9 722.6 218.2 0 14 11 1536.6 63.4 0 14 15 2236.8 1202.6 0 15 1 2497.6 32.6 0 15 2 4463.1 38.3 0 15 4 3592.4 37.1 0 15 7 984.5 44.6 0 15 11 97.5 74.4 0 15 13 3907.0 160.0 0 16 1 1062.2 28.7 0 16 3 351.9 26.8 0 16 5 4795.3 50.1 0 16 7 147.4 45.9 0 16 9 3105.1 40.3 0 16 13 8665.3 838.7 0 17 1 1791.5 34.7 0 17 2 13916.5 123.4 0 17 3 1191.7 31.1 0 17 4 838.2 32.9 0 17 5 4871.6 93.3 0 17 6 416.4 61.8 0 17 7 2396.3 51.2 0 17 8 1355.0 56.3 0 17 9 7835.1 623.8 0 17 10 1169.1 97.1 0 17 11 5175.6 370.7 0 18 1 7942.7 54.6 0 18 5 4704.5 95.6 0 18 7 757.6 43.6 0 18 13 3363.5 114.4 0 19 1 703.6 104.7 0 19 2 601.5 46.4 0 19 3 880.4 41.0 0 19 4 440.2 55.3 0 19 5 591.8 45.0 0 19 6 2537.9 113.6 0 19 7 32946.7 135.7 0 19 8 822.5 46.7 0 19 9 441.0 185.6 0 19 12 1303.2 76.1 0 19 14 558.8 105.1 0 20 1 195.8 536.8 0 20 3 3987.1 49.4 0 20 7 4007.0 62.3 0 20 9 797.2 48.3 0 20 11 3368.5 115.6 0 21 1 3649.6 687.4 0 21 2 2738.5 61.1 0 21 4 246.8 47.1 0 21 5 1985.3 63.1 0 21 8 13278.3 81.4 0 21 10 634.6 300.5 0 22 1 9573.2 1222.8 0 22 3 5890.4 289.0 0 22 5 1933.6 38.7 0 23 2 3013.5 41.4 0 23 4 2198.5 101.7 0 23 5 1660.6 42.1 0 23 6 937.1 292.9 0 23 7 4609.6 123.1 0 23 9 712.8 81.4 0 23 10 572.5 63.7 0 23 11 921.1 253.7 0 24 5 3495.2 143.1 0 25 2 406.8 36.6 0 25 4 918.0 95.2 0 25 6 957.9 146.2 0 25 9 843.1 104.9 0 25 11 882.4 117.9 0 26 5 1196.2 54.6 0 27 2 573.2 51.7 0 27 5 553.6 51.9 0 27 7 3339.9 117.4 0 28 3 2473.8 78.4 0 28 5 333.6 119.9 0 29 1 2598.3 1530.7 0 29 2 1654.4 128.3 0 29 3 677.0 107.8 0 29 7 978.6 262.5 0 32 1 1042.4 112.2 1 0 -15 10374.6 325.5 1 0 -14 3116.3 1239.2 1 0 -13 895.1 120.8 1 0 -12 42.1 55.6 1 0 -11 364.0 49.0 1 0 -10 133.3 41.5 1 0 -9 1378.4 40.7 1 0 -8 15.2 34.4 1 0 -7 12329.2 113.0 1 0 -6 37.5 20.0 1 0 -5 41.9 22.8 1 0 -3 1523.1 75.1 1 0 2 44.1 7.5 1 0 3 16123.0 300.0 1 0 4 62.6 16.5 1 0 5 78.7 19.6 1 0 6 49.9 24.0 1 0 7 4775.7 49.0 1 0 8 49.0 39.3 1 0 9 2127.7 46.6 1 0 10 241.6 73.6 1 0 11 7626.6 80.1 1 0 13 1989.2 132.4 1 0 15 3104.3 244.8 1 0 16 3772.7 875.0 1 1 -17 782.9 93.7 1 1 -16 478.1 103.6 1 1 -15 1492.7 71.0 1 1 -14 1030.2 82.7 1 1 -13 9601.5 79.4 1 1 -12 5531.4 63.6 1 1 -11 1377.1 52.0 1 1 -10 2141.8 35.4 1 1 -9 394.1 28.2 1 1 -8 182.7 23.4 1 1 -7 6292.5 48.0 1 1 -6 2154.4 22.0 1 1 -5 1782.1 17.2 1 1 -4 2610.4 26.4 1 1 -3 122.4 6.9 1 1 -2 2331.9 91.5 1 1 0 1121.0 23.4 1 1 1 469.4 6.4 1 1 2 1343.6 20.7 1 1 3 6965.9 77.9 1 1 4 338.7 12.0 1 1 5 239.8 13.7 1 1 6 1711.6 21.8 1 1 7 384.2 24.9 1 1 8 71.0 26.9 1 1 9 1697.8 34.8 1 1 10 1726.2 45.8 1 1 11 4441.6 58.2 1 1 12 879.8 59.1 1 1 13 585.4 81.8 1 1 14 2379.6 60.3 1 1 15 716.7 162.7 1 1 16 1020.4 90.5 1 2 -17 370.7 96.3 1 2 -16 170.9 65.8 1 2 -15 420.9 55.7 1 2 -14 3275.8 52.7 1 2 -13 1004.8 51.2 1 2 -12 1325.3 44.9 1 2 -11 809.2 35.7 1 2 -10 2375.7 34.5 1 2 -9 86.0 26.8 1 2 -8 290.6 23.2 1 2 -7 -42.5 20.9 1 2 -6 188.5 13.8 1 2 -5 1008.9 18.1 1 2 -4 26375.9 471.8 1 2 -3 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-1 1087.2 731.1 14 6 1 519.2 410.5 14 6 3 2211.1 320.0 14 7 -6 -433.5 482.3 14 7 -5 15178.2 963.9 14 7 -4 1621.8 395.3 14 7 -3 2943.8 589.6 14 7 -2 1628.6 370.5 14 7 -1 360.5 518.3 14 7 1 5763.2 377.3 14 7 2 2085.9 219.7 14 7 3 1023.2 364.9 14 7 4 84.9 305.7 14 8 -7 3920.6 1012.2 14 8 -5 2984.3 594.5 14 8 -3 -866.7 516.2 14 8 -1 1281.4 419.0 14 8 1 -252.8 295.2 14 8 3 188.6 262.1 14 9 -15 1373.3 1633.7 14 9 -10 2157.7 748.0 14 9 -9 1020.8 958.4 14 9 -8 2423.8 640.6 14 9 -7 4680.8 710.2 14 9 -6 818.7 389.2 14 9 -5 2242.2 593.9 14 9 -4 -422.8 298.3 14 9 -3 330.1 324.3 14 9 -2 150.3 303.6 14 9 -1 95.4 240.0 14 9 0 359.1 315.4 14 9 1 1581.6 272.4 14 9 2 748.5 215.5 14 9 3 1805.7 212.9 14 10 -15 -554.8 1315.3 14 10 -11 2130.1 1094.5 14 10 -9 547.2 851.6 14 10 -7 1477.8 670.3 14 10 -5 262.5 411.0 14 10 -3 -354.6 324.2 14 10 -1 -279.4 231.6 14 10 1 -28.5 222.2 14 10 3 3743.9 215.9 14 11 -12 355.2 744.9 14 11 -9 885.4 686.2 14 11 -8 140.5 460.4 14 11 -7 951.9 595.1 14 11 -6 139.0 306.4 14 11 -5 2676.9 297.6 14 11 -4 628.5 266.2 14 11 -3 964.2 223.0 14 11 -2 3466.7 235.2 14 11 -1 1827.2 242.9 14 11 0 2736.4 286.3 14 11 1 9046.6 210.2 14 11 2 124.4 160.7 14 11 3 1795.1 166.8 14 12 -13 8053.2 1219.2 14 12 -11 5950.8 930.0 14 12 -9 5352.7 631.8 14 12 -5 122.8 201.2 14 12 -3 542.9 258.0 14 12 -1 2399.7 232.8 14 12 1 778.6 200.2 14 13 -12 1538.1 684.7 14 13 -11 -460.8 736.8 14 13 -10 14600.4 585.4 14 13 -9 4.5 682.7 14 13 -8 675.8 393.4 14 13 -7 2.7 421.9 14 13 -6 3207.4 310.7 14 13 -5 3186.5 251.0 14 13 -4 1560.0 212.9 14 13 -3 1248.9 204.6 14 13 -2 931.4 194.4 14 13 -1 1101.7 166.3 14 13 1 2428.5 206.9 14 13 2 1318.6 125.4 14 14 -13 1232.8 668.2 14 14 -11 79.7 759.1 14 14 -9 2845.2 470.1 14 14 -5 1847.9 246.2 14 14 -3 1089.9 212.5 14 14 -1 3253.4 210.4 14 14 1 1161.8 151.0 14 15 -12 2724.1 461.4 14 15 -11 240.1 371.9 14 15 -10 340.8 347.9 14 15 -9 1585.0 635.0 14 15 -8 4067.3 303.9 14 15 -7 4373.6 395.2 14 15 -6 496.8 219.7 14 15 -5 2718.5 193.1 14 15 -4 2332.6 150.8 14 15 -3 674.7 133.3 14 15 -2 1767.0 161.8 14 15 -1 482.5 209.8 14 15 1 544.4 134.3 14 16 -11 1197.0 400.4 14 16 -9 167.3 261.0 14 16 -7 1816.7 251.6 14 16 -5 344.7 195.7 14 16 -3 691.4 141.5 14 16 -1 3346.2 147.1 14 17 -11 -203.3 353.6 14 17 -10 791.7 368.0 14 17 -9 1253.6 240.9 14 17 -8 854.5 232.7 14 17 -7 1069.7 233.0 14 17 -6 317.7 142.1 14 17 -5 834.3 146.9 14 17 -4 2796.4 146.6 14 17 -3 115.7 148.0 14 17 -2 86.4 144.1 14 17 -1 197.0 119.4 14 18 -9 45.3 215.4 14 18 -7 1037.8 187.3 14 18 -5 1006.2 158.7 14 18 -3 511.7 98.8 14 19 -8 -45.2 154.8 14 19 -7 1937.4 221.5 14 19 -6 -161.6 130.2 14 19 -5 2893.9 151.7 14 19 -4 563.7 107.1 14 19 -3 993.2 118.7 15 4 2 2976.5 1019.7 15 5 -1 3123.8 1005.0 15 5 2 -847.1 909.7 15 6 -2 -631.1 807.6 15 6 1 1436.6 881.0 15 6 2 1114.3 704.9 15 7 -4 5242.4 1189.7 15 7 -3 -1535.7 789.2 15 7 -2 7940.6 1299.3 15 7 1 942.4 723.5 15 7 2 1605.0 876.0 15 8 -6 -1275.0 922.9 15 8 -5 1922.4 815.0 15 8 -4 -200.2 811.4 15 8 -3 123.9 1136.0 15 8 -2 3039.9 655.2 15 8 1 1004.8 629.2 15 9 -8 -617.4 1192.7 15 9 -7 5253.6 1028.3 15 9 -4 1214.0 647.4 15 9 -2 -929.9 617.8 15 9 -1 3952.8 702.0 15 9 1 110.5 512.5 15 10 -8 204.1 868.8 15 10 -7 1798.8 842.1 15 10 -6 -4147.5 1197.0 15 10 -4 -564.7 549.6 15 10 -3 718.1 829.6 15 10 -2 130.7 598.1 15 10 -1 364.9 477.1 15 10 1 637.0 425.2 15 11 -7 1998.2 613.1 15 11 -6 -621.0 549.9 15 11 -4 3629.8 665.1 15 11 -3 24.0 692.8 15 11 -2 3727.2 549.7 15 11 -1 701.2 457.6 15 12 -8 4139.8 813.6 15 12 -7 689.7 628.9 15 12 -5 889.6 785.0 15 12 -4 1151.3 571.3 15 12 -2 1165.0 431.6 15 12 -1 8195.2 473.3 15 13 -10 3253.4 959.4 15 13 -7 897.2 593.5 15 13 -6 -23.3 546.3 15 13 -5 -1683.5 554.7 15 13 -4 2089.1 489.3 15 13 -3 248.4 358.7 15 13 -2 31.2 278.0 15 13 -1 547.1 435.2 15 14 -11 345.4 757.4 15 14 -10 2272.8 1032.1 15 14 -8 203.7 547.1 15 14 -7 622.4 619.8 15 14 -6 3909.9 378.9 15 14 -5 1524.4 339.8 15 14 -4 1069.5 482.2 15 14 -3 -611.6 366.6 15 14 -2 563.6 307.4 15 14 -1 960.1 291.9 15 15 -8 -246.6 585.7 15 15 -7 262.9 524.1 15 15 -4 1579.9 282.1 15 15 -2 680.4 292.6 15 16 -9 -162.8 478.8 15 16 -8 711.1 409.3 15 16 -7 2384.1 515.4 15 16 -6 449.2 370.8 15 16 -5 178.3 330.5 15 16 -4 716.9 255.9 15 16 -3 817.5 251.8 15 17 -7 568.3 348.4 15 17 -6 252.9 246.4 15 17 -5 1888.2 320.9 16 9 -1 332.8 1600.7 16 11 -6 4885.5 1315.9 16 12 -7 3927.9 1304.8 16 12 -3 -1637.7 1108.3 16 13 -7 -4437.8 1298.2 16 13 -6 -797.4 727.9 16 13 -5 5198.1 921.4 16 13 -4 -344.8 1125.9 ; _shelx_hkl_checksum 18475 # start Validation Reply Form _vrf_TYPE031_NH4DyNeut ; PROBLEM: _diffrn_radiation_wavelength is not of type numb. RESPONSE: Laue data ; _vrf_PLAT213_NH4DyNeut ; PROBLEM: Atom H25A has ADP max/min Ratio ..... 4.5 prola RESPONSE: Disorder of crown could not be modelled. Some atoms modelled with large ADPs. ; _database_code_depnum_ccdc_archive 'CCDC 962333' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_KDyNeut _audit_creation_method SHELXL-2013 _chemical_name_systematic ; ? ; _chemical_name_common '[K(18c6)(H2O)2][Dy(cdm)4(H2O)4].H2O' _chemical_melting_point ? _chemical_formula_moiety ; C16 H16 Dy N12 O8, C12 H28 K O8, H2 O ; _chemical_formula_sum 'C28 H46 Dy K N12 O17' _chemical_formula_weight 1024.34 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6.6484 'Neutron Data Booklet 2nd Ed July 2003, ILL Table 1.1' H 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -3.7409 'Neutron Data Booklet 2nd Ed July 2003, ILL Table 1.1' N 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9.3600 'Neutron Data Booklet 2nd Ed July 2003, ILL Table 1.1' O 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5.8050 'Neutron Data Booklet 2nd Ed July 2003, ILL Table 1.1' Dy 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16.900 'Neutron Data Booklet 2nd Ed July 2003, ILL Table 1.1' K 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3.6700 'Neutron Data Booklet 2nd Ed July 2003, ILL Table 1.1' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/n' _space_group_name_Hall '-P 2yn' _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. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.2831(6) _cell_length_b 24.0971(12) _cell_length_c 13.9960(6) _cell_angle_alpha 90 _cell_angle_beta 112.8950(10) _cell_angle_gamma 90 _cell_volume 4127.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.649 _exptl_crystal_F_000 982 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 1.4 _exptl_crystal_size_mid 1.1 _exptl_crystal_size_min 1.0 _exptl_absorpt_coefficient_mu 0.000 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; Laue neutron diffraction study Cell determined from monochromatic X-ray data ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.85-1.7 _diffrn_radiation_probe neutron _diffrn_radiation_type neutron _diffrn_source 'nuclear reactor' _diffrn_source_details 'thermal neutrons, supermirror guides' _diffrn_source_type 'OPAL reactor, ANSTO, Lucas Heights, Australia' _diffrn_measurement_device_type KOALA _diffrn_measurement_device 'Laue image-plate diffractometer' _diffrn_measurement_method Laue _diffrn_measurement_details '30 images, exposure time 40 minutes' _diffrn_reflns_reduction_process 'LaueG (Piltz, 2011)' _diffrn_detector_area_resol_max 1.33 _diffrn_reflns_number 108579 _diffrn_reflns_av_unetI/netI 0.0549 _diffrn_reflns_av_R_equivalents 0.1213 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.867 _diffrn_reflns_theta_max 28.412 _diffrn_reflns_theta_full 27.500 _diffrn_measured_fraction_theta_max 0.760 _diffrn_measured_fraction_theta_full 0.772 _diffrn_reflns_Laue_measured_fraction_max 0.760 _diffrn_reflns_Laue_measured_fraction_full 0.772 _diffrn_reflns_point_group_measured_fraction_max 0.760 _diffrn_reflns_point_group_measured_fraction_full 0.772 _reflns_number_total 7882 _reflns_number_gt 6316 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; LAUEG SPECIFIC INFORMATION: HKL generation: wav = 0.850 to 1.700, d-space > 0.750 Image scale factors: refined Wavelength spectra model: 10 point spline + non-param, gamma = 300.0 Efficiency model: Quadratic in Y Extinction correction: Zach. Type 1 / SHELX Harmonics (wav/2) correction: off Absorption correction: off Friedel pairs are merged ; _computing_data_collection 'MAATEL/ANSTO control program' _computing_cell_refinement 'LaueG (Piltz, 2011)' _computing_data_reduction ; argonne_boxes (Wilkinson et al., 1988) & LaueG (Piltz, 2011) ; _computing_structure_solution 'From X-ray data' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; ? ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refall _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 7882 _refine_ls_number_parameters 946 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1270 _refine_ls_R_factor_gt 0.0929 _refine_ls_wR_factor_ref 0.2604 _refine_ls_wR_factor_gt 0.2469 _refine_ls_goodness_of_fit_ref 2.002 _refine_ls_restrained_S_all 2.002 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Dy1 Dy 0.74590(9) 0.13391(4) 0.07712(10) 0.0113(3) Uani 1 1 d . . . . . O1 O 0.7691(3) 0.04376(16) 0.0235(3) 0.0174(7) Uani 1 1 d . . . . . O2 O 0.9320(3) 0.14829(15) 0.1376(3) 0.0179(7) Uani 1 1 d . . . . . O3 O 0.7201(3) 0.22811(15) 0.0342(3) 0.0176(7) Uani 1 1 d . . . . . O4 O 0.5756(3) 0.12635(15) -0.0682(3) 0.0185(8) Uani 1 1 d . . . . . O5 O 0.7927(3) 0.14536(17) -0.0745(3) 0.0207(8) Uani 1 1 d . . . . . H1 H 0.8655(6) 0.1354(3) -0.0647(6) 0.0337(16) Uani 1 1 d . . . . . H2 H 0.7802(6) 0.1806(3) -0.1099(7) 0.0360(17) Uani 1 1 d . . . . . O6 O 0.7742(4) 0.18893(17) 0.2306(4) 0.0291(10) Uani 1 1 d . . . . . H3 H 0.7596(7) 0.1706(3) 0.2848(7) 0.0380(17) Uani 1 1 d . . . . . H4 H 0.7796(7) 0.2286(3) 0.2410(7) 0.0351(16) Uani 1 1 d . . . . . O7 O 0.6041(3) 0.1059(2) 0.1355(4) 0.0296(10) Uani 1 1 d . . . . . H5 H 0.6257(7) 0.1085(4) 0.2088(9) 0.045(2) Uani 1 1 d . . . . . H6 H 0.5241(5) 0.1034(3) 0.1036(7) 0.0327(16) Uani 1 1 d . . . . . O8 O 0.8236(3) 0.07942(15) 0.2281(3) 0.0190(8) Uani 1 1 d . . . . . H7 H 0.7976(6) 0.0444(3) 0.2425(7) 0.0340(16) Uani 1 1 d . . . . . H8 H 0.8899(6) 0.0900(3) 0.2870(6) 0.0313(15) Uani 1 1 d . . . . . O9 O 0.6900(4) 0.1273(2) 0.3448(4) 0.0305(10) Uani 1 1 d . . . . . H9 H 0.7234(7) 0.0974(4) 0.3902(8) 0.0437(19) Uani 1 1 d . . . . . H10 H 0.6419(7) 0.1457(4) 0.3719(7) 0.045(2) Uani 1 1 d . . . . . O10 O 0.7716(4) 0.04070(19) 0.4871(4) 0.0282(9) Uani 1 1 d . . . . . O11 O 0.9429(4) 0.0739(2) 0.6829(4) 0.0349(11) Uani 1 1 d . . . . . O12 O 0.9326(5) 0.1860(2) 0.6332(6) 0.0539(16) Uani 1 1 d . . . . . O13 O 0.7317(6) 0.2358(3) 0.5378(5) 0.0581(18) Uani 1 1 d . . . . . O14 O 0.5420(5) 0.1765(3) 0.4101(5) 0.0583(18) Uani 1 1 d . . . . . O15 O 0.5582(4) 0.0646(3) 0.4522(5) 0.0468(14) Uani 1 1 d . . . . . H15 H 0.7554(12) 0.0517(5) 0.8362(11) 0.073(3) Uani 1 1 d . . . . . H16 H 0.7690(11) 0.0012(4) 0.7766(11) 0.056(3) Uani 1 1 d . . . . . O17 O 0.5811(4) 0.1455(2) 0.7103(5) 0.0318(11) Uani 1 1 d . . . . . H17 H 0.6067(9) 0.1386(5) 0.7803(11) 0.061(3) Uani 1 1 d . . . . . H18 H 0.5067(6) 0.1323(3) 0.6792(7) 0.0391(18) Uani 1 1 d . . . . . N1 N 0.95088(19) 0.02394(10) 0.1027(2) 0.0234(6) Uani 1 1 d . . . . . H1A H 0.9668(6) 0.0644(3) 0.1231(8) 0.042(2) Uani 1 1 d . . . . . H1B H 1.0115(7) -0.0038(3) 0.1235(10) 0.044(3) Uani 1 1 d . . . . . N2 N 0.9894(2) -0.11310(11) 0.0502(2) 0.0267(6) Uani 1 1 d . . . . . N3 N 0.6289(2) -0.08358(11) -0.0696(2) 0.0289(6) Uani 1 1 d . . . . . N4 N 0.9643(2) 0.24052(10) 0.1624(2) 0.0223(6) Uani 1 1 d . . . . . H4A H 0.8832(6) 0.2477(3) 0.1258(8) 0.037(2) Uani 1 1 d . . . . . H4B H 1.0162(6) 0.2736(3) 0.1883(7) 0.0370(18) Uani 1 1 d . . . . . N5 N 1.2469(2) 0.25804(12) 0.2982(3) 0.0334(7) Uani 1 1 d . . . . . N6 N 1.1848(2) 0.07744(11) 0.2367(3) 0.0320(7) Uani 1 1 d . . . . . N7 N 0.5452(2) 0.24441(11) -0.0709(3) 0.0335(8) Uani 1 1 d . . . . . H7A H 0.5342(6) 0.2034(3) -0.0829(7) 0.0409(19) Uani 1 1 d . . . . . H7B H 0.4867(7) 0.2699(4) -0.1147(9) 0.057(3) Uani 1 1 d . . . . . N8 N 0.5078(2) 0.38689(11) -0.1038(2) 0.0299(6) Uani 1 1 d . . . . . N9 N 0.8536(2) 0.36242(11) 0.0933(2) 0.0285(6) Uani 1 1 d . . . . . N10 N 0.5368(2) 0.03506(11) -0.0897(2) 0.0280(6) Uani 1 1 d . . . . . H10A H 0.6170(6) 0.0270(3) -0.0491(7) 0.0358(17) Uani 1 1 d . . . . . H10B H 0.4851(9) 0.0038(3) -0.1154(10) 0.049(3) Uani 1 1 d . . . . . N11 N 0.2651(2) 0.01954(13) -0.2559(3) 0.0346(7) Uani 1 1 d . . . . . N12 N 0.3173(2) 0.19868(10) -0.2031(2) 0.0267(6) Uani 1 1 d . . . . . K1 K 0.7381(6) 0.1269(3) 0.6280(7) 0.0388(19) Uani 1 1 d . . . . . C1 C 0.8477(3) 0.00836(13) 0.0490(3) 0.0153(6) Uani 1 1 d . . . . . C2 C 0.8265(2) -0.04863(12) 0.0181(3) 0.0166(6) Uani 1 1 d . . . . . C3 C 0.9141(3) -0.08510(13) 0.0343(3) 0.0186(7) Uani 1 1 d . . . . . C4 C 0.7184(3) -0.06753(13) -0.0309(3) 0.0188(7) Uani 1 1 d . . . . . C5 C 0.9994(2) 0.18802(12) 0.1711(3) 0.0146(6) Uani 1 1 d . . . . . C6 C 1.1141(2) 0.17753(13) 0.2193(3) 0.0175(7) Uani 1 1 d . . . . . C7 C 1.1889(2) 0.22085(14) 0.2632(3) 0.0215(7) Uani 1 1 d . . . . . C8 C 1.1529(3) 0.12240(14) 0.2289(3) 0.0213(7) Uani 1 1 d . . . . . C9 C 0.6452(3) 0.26255(14) -0.0126(3) 0.0173(7) Uani 1 1 d . . . . . C10 C 0.6643(2) 0.32102(12) -0.0061(3) 0.0180(7) Uani 1 1 d . . . . . C11 C 0.5798(3) 0.35785(14) -0.0591(3) 0.0207(7) Uani 1 1 d . . . . . C12 C 0.7688(3) 0.34253(13) 0.0487(3) 0.0197(7) Uani 1 1 d . . . . . C13 C 0.5056(3) 0.08806(13) -0.1069(3) 0.0162(6) Uani 1 1 d . . . . . C14 C 0.3944(2) 0.10006(13) -0.1691(3) 0.0170(7) Uani 1 1 d . . . . . C15 C 0.3221(3) 0.05655(13) -0.2169(3) 0.0216(7) Uani 1 1 d . . . . . C16 C 0.3538(3) 0.15412(13) -0.1869(3) 0.0187(7) Uani 1 1 d . . . . . C17 C 0.8833(3) 0.02387(16) 0.5212(4) 0.0317(9) Uani 1 1 d . . . . . H17A H 0.9232(7) 0.0545(4) 0.4892(8) 0.048(2) Uani 1 1 d . . . . . H17B H 0.8868(9) -0.0171(4) 0.4874(9) 0.060(3) Uani 1 1 d . . . . . C18 C 0.9391(4) 0.02096(18) 0.6368(4) 0.0353(10) Uani 1 1 d . . . . . H18A H 0.8945(10) -0.0069(4) 0.6681(9) 0.055(3) Uani 1 1 d . . . . . H18B H 1.0223(11) 0.0038(5) 0.6595(11) 0.061(3) Uani 1 1 d . . . . . C19 C 1.0358(4) 0.1051(2) 0.6908(4) 0.0434(11) Uani 1 1 d . . . . . H19A H 1.0485(12) 0.1030(5) 0.6182(12) 0.084(4) Uani 1 1 d . . . . . H19B H 1.1072(10) 0.0888(7) 0.7497(13) 0.088(4) Uani 1 1 d . . . . . C20 C 1.0219(4) 0.1636(2) 0.7173(5) 0.0470(12) Uani 1 1 d . . . . . H20A H 1.0070(11) 0.1663(6) 0.7847(10) 0.074(3) Uani 1 1 d . . . . . H20B H 1.0973(9) 0.1875(6) 0.7259(11) 0.076(4) Uani 1 1 d . . . . . C21 C 0.9185(7) 0.2437(3) 0.6435(7) 0.068(2) Uani 1 1 d . . . . . H21A H 0.9953(16) 0.2666(8) 0.6490(19) 0.129(8) Uani 1 1 d . . . . . H21B H 0.9005(15) 0.2512(6) 0.7082(16) 0.091(5) Uani 1 1 d . . . . . C22 C 0.8289(7) 0.2634(3) 0.5507(6) 0.073(2) Uani 1 1 d . . . . . H22A H 0.822(2) 0.3079(7) 0.550(2) 0.160(11) Uani 1 1 d . . . . . H22B H 0.850(2) 0.2556(8) 0.4826(15) 0.119(8) Uani 1 1 d . . . . . C23 C 0.6418(8) 0.2594(3) 0.4560(8) 0.084(3) Uani 1 1 d . . . . . H23B H 0.6564(18) 0.2575(7) 0.3899(15) 0.099(6) Uani 1 1 d . . . . . H23A H 0.638(2) 0.3041(8) 0.4686(18) 0.167(12) Uani 1 1 d . . . . . C24 C 0.5382(7) 0.2292(4) 0.4474(6) 0.092(3) Uani 1 1 d . . . . . H24A H 0.5330(16) 0.2285(12) 0.5213(13) 0.136(9) Uani 1 1 d . . . . . H24B H 0.4682(16) 0.2509(8) 0.3936(16) 0.126(8) Uani 1 1 d . . . . . C25 C 0.4514(5) 0.1444(4) 0.4084(8) 0.102(4) Uani 1 1 d . . . . . H25A H 0.3748(9) 0.1600(9) 0.3429(19) 0.148(10) Uani 1 1 d . . . . . H25B H 0.4455(16) 0.1447(10) 0.4790(19) 0.144(10) Uani 1 1 d . . . . . C26 C 0.4644(4) 0.0854(4) 0.3746(8) 0.087(3) Uani 1 1 d . . . . . H26A H 0.3932(10) 0.0605(9) 0.3663(16) 0.138(9) Uani 1 1 d . . . . . H26B H 0.4721(13) 0.0846(8) 0.3015(14) 0.107(6) Uani 1 1 d . . . . . C27 C 0.5875(4) 0.0124(3) 0.4222(5) 0.0520(14) Uani 1 1 d . . . . . H27A H 0.5848(12) 0.0152(7) 0.3431(10) 0.078(4) Uani 1 1 d . . . . . H27B H 0.5294(12) -0.0197(7) 0.4213(13) 0.090(5) Uani 1 1 d . . . . . C28 C 0.7009(4) -0.00146(18) 0.4945(5) 0.0430(12) Uani 1 1 d . . . . . H28A H 0.7069(10) -0.0044(5) 0.5747(11) 0.066(3) Uani 1 1 d . . . . . H15B H 0.7228(13) -0.0405(5) 0.4712(15) 0.094(5) Uani 1 1 d . . . . . O16 O 0.7567(7) 0.0391(3) 0.7738(7) 0.064(2) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Dy1 0.0091(5) 0.0093(5) 0.0137(7) 0.0001(4) 0.0025(5) 0.0003(4) O1 0.0137(15) 0.0138(17) 0.020(2) -0.0032(14) 0.0021(15) 0.0010(13) O2 0.0098(14) 0.0172(17) 0.025(2) -0.0022(14) 0.0046(15) -0.0010(12) O3 0.0149(15) 0.0129(17) 0.021(2) 0.0014(13) 0.0030(15) 0.0018(12) O4 0.0140(15) 0.0139(17) 0.022(2) -0.0007(13) 0.0015(15) -0.0008(12) O5 0.020(2) 0.019(2) 0.022(2) 0.0030(16) 0.0071(17) 0.0029(14) H1 0.033(4) 0.034(4) 0.038(5) 0.007(3) 0.018(3) 0.008(3) H2 0.033(4) 0.037(4) 0.038(5) 0.015(4) 0.013(3) 0.012(3) O6 0.057(3) 0.011(2) 0.027(3) -0.0047(16) 0.025(2) -0.0045(16) H3 0.052(4) 0.029(4) 0.042(5) -0.003(3) 0.028(4) -0.006(3) H4 0.043(4) 0.023(4) 0.037(5) -0.005(3) 0.013(4) -0.003(3) O7 0.0105(19) 0.054(3) 0.021(3) -0.0002(19) 0.0030(19) -0.0048(16) H5 0.036(4) 0.068(6) 0.033(6) 0.010(4) 0.016(4) -0.001(4) H6 0.020(3) 0.036(4) 0.041(5) -0.003(3) 0.010(3) -0.003(3) O8 0.0178(18) 0.0138(18) 0.019(2) 0.0024(14) -0.0005(17) -0.0037(13) H7 0.036(4) 0.022(4) 0.039(5) 0.006(3) 0.008(3) -0.007(3) H8 0.021(3) 0.036(4) 0.025(4) 0.000(3) -0.003(3) -0.007(3) O9 0.033(2) 0.038(3) 0.023(3) 0.005(2) 0.014(2) -0.001(2) H9 0.044(4) 0.045(5) 0.042(6) 0.004(4) 0.017(4) 0.007(4) H10 0.042(4) 0.057(5) 0.035(5) 0.003(4) 0.014(4) 0.006(4) O10 0.029(2) 0.025(2) 0.029(3) 0.0035(17) 0.010(2) -0.0029(17) O11 0.029(2) 0.037(3) 0.038(3) -0.003(2) 0.012(2) 0.0035(18) O12 0.043(3) 0.037(3) 0.078(5) -0.003(3) 0.019(3) -0.006(2) O13 0.082(5) 0.053(4) 0.032(4) 0.010(3) 0.014(3) 0.033(4) O14 0.041(3) 0.083(5) 0.061(4) 0.019(3) 0.031(3) 0.027(3) O15 0.023(2) 0.074(4) 0.039(3) 0.018(3) 0.007(2) -0.005(2) H15 0.095(9) 0.067(8) 0.066(9) -0.004(6) 0.040(7) 0.020(6) H16 0.068(7) 0.037(7) 0.059(7) 0.000(4) 0.021(5) 0.002(4) O17 0.020(2) 0.037(3) 0.038(4) 0.005(2) 0.010(2) 0.0001(17) H17 0.055(6) 0.071(7) 0.051(8) 0.010(6) 0.014(6) -0.001(5) H18 0.027(4) 0.042(4) 0.045(5) -0.001(4) 0.010(4) 0.000(3) N1 0.0128(11) 0.0177(13) 0.0348(17) -0.0028(10) 0.0040(11) 0.0002(9) H1A 0.025(3) 0.023(4) 0.062(6) -0.010(3) -0.001(4) -0.002(3) H1B 0.020(4) 0.032(4) 0.069(8) -0.007(4) 0.004(4) 0.002(3) N2 0.0229(12) 0.0234(12) 0.0357(17) 0.0042(11) 0.0136(12) 0.0089(9) N3 0.0162(11) 0.0250(13) 0.0410(18) -0.0066(11) 0.0063(11) -0.0028(9) N4 0.0152(12) 0.0153(11) 0.0319(17) -0.0020(10) 0.0043(11) -0.0023(9) H4A 0.021(4) 0.030(4) 0.053(6) 0.004(3) 0.007(4) 0.007(2) H4B 0.027(3) 0.021(3) 0.057(6) -0.003(3) 0.011(4) -0.010(3) N5 0.0198(12) 0.0286(14) 0.045(2) -0.0167(13) 0.0056(13) -0.0078(10) N6 0.0245(12) 0.0198(13) 0.0445(19) -0.0012(11) 0.0056(12) 0.0048(10) N7 0.0156(12) 0.0181(15) 0.051(2) -0.0019(12) -0.0039(13) 0.0009(10) H7A 0.025(3) 0.031(4) 0.054(6) -0.007(3) 0.002(3) -0.006(3) H7B 0.027(4) 0.032(4) 0.081(8) 0.007(4) -0.012(4) 0.016(3) N8 0.0239(12) 0.0241(13) 0.0293(17) 0.0006(11) -0.0032(11) 0.0117(10) N9 0.0186(11) 0.0279(13) 0.0321(17) -0.0017(11) 0.0021(11) -0.0043(9) N10 0.0175(12) 0.0147(12) 0.0399(18) -0.0011(10) -0.0016(11) 0.0035(10) H10A 0.021(3) 0.026(4) 0.046(5) -0.001(3) -0.002(3) 0.007(2) H10B 0.037(5) 0.021(4) 0.069(8) 0.001(4) -0.002(5) -0.001(3) N11 0.0248(13) 0.0195(16) 0.048(2) 0.0004(12) 0.0012(13) -0.0094(11) N12 0.0226(11) 0.0151(11) 0.0355(17) 0.0021(10) 0.0039(11) 0.0046(9) K1 0.033(4) 0.036(4) 0.056(6) 0.009(4) 0.027(4) 0.015(3) C1 0.0145(14) 0.0114(14) 0.0189(19) -0.0007(11) 0.0053(14) -0.0004(10) C2 0.0145(14) 0.0117(14) 0.0237(19) -0.0012(12) 0.0075(13) 0.0024(11) C3 0.0163(14) 0.0126(14) 0.028(2) 0.0005(12) 0.0096(14) 0.0029(11) C4 0.0139(14) 0.0138(15) 0.027(2) -0.0042(13) 0.0062(14) -0.0003(11) C5 0.0133(13) 0.0139(14) 0.0145(18) -0.0009(11) 0.0030(12) -0.0011(10) C6 0.0095(13) 0.0174(15) 0.0225(19) -0.0028(12) 0.0030(13) -0.0003(10) C7 0.0120(13) 0.0212(16) 0.027(2) -0.0082(13) 0.0032(14) -0.0038(11) C8 0.0159(14) 0.0194(16) 0.025(2) -0.0017(13) 0.0038(14) 0.0024(11) C9 0.0143(14) 0.0117(14) 0.024(2) 0.0003(13) 0.0051(14) 0.0020(11) C10 0.0156(14) 0.0111(14) 0.0219(19) 0.0013(12) 0.0016(13) 0.0031(10) C11 0.0192(15) 0.0153(15) 0.021(2) -0.0012(12) 0.0007(14) 0.0048(11) C12 0.0162(14) 0.0180(15) 0.020(2) -0.0012(12) 0.0023(14) -0.0013(11) C13 0.0163(14) 0.0114(14) 0.0187(19) -0.0008(11) 0.0044(13) -0.0003(10) C14 0.0114(13) 0.0131(14) 0.022(2) 0.0001(12) 0.0010(13) -0.0017(10) C15 0.0154(14) 0.0125(15) 0.031(2) 0.0017(13) 0.0021(14) -0.0045(11) C16 0.0153(14) 0.0146(15) 0.0217(19) 0.0012(12) 0.0025(13) 0.0014(11) C17 0.034(2) 0.024(2) 0.039(3) 0.0038(16) 0.017(2) 0.0088(15) H17A 0.044(4) 0.055(5) 0.046(6) 0.008(4) 0.019(4) 0.000(4) H17B 0.078(7) 0.037(5) 0.065(7) -0.009(5) 0.029(6) 0.015(5) C18 0.040(2) 0.030(2) 0.036(3) 0.0097(18) 0.015(2) 0.0128(17) H18A 0.082(7) 0.046(5) 0.040(6) 0.016(4) 0.026(6) 0.004(5) H18B 0.051(6) 0.071(8) 0.055(8) 0.008(5) 0.013(6) 0.028(5) C19 0.028(2) 0.053(3) 0.050(3) -0.003(2) 0.016(2) 0.0018(19) H19A 0.100(9) 0.078(8) 0.125(12) -0.027(8) 0.098(10) -0.024(7) H19B 0.044(6) 0.101(10) 0.103(12) -0.001(9) 0.012(7) 0.012(6) C20 0.032(2) 0.049(3) 0.052(4) -0.008(2) 0.007(2) -0.0118(19) H20A 0.083(9) 0.073(8) 0.049(8) -0.011(6) 0.007(7) -0.007(6) H20B 0.053(6) 0.087(9) 0.080(9) -0.023(7) 0.019(6) -0.034(6) C21 0.070(5) 0.041(3) 0.076(6) 0.005(3) 0.010(4) -0.017(3) H21A 0.110(13) 0.100(12) 0.163(19) 0.023(13) 0.038(13) -0.065(11) H21B 0.095(11) 0.068(9) 0.093(13) -0.022(8) 0.016(10) 0.010(7) C22 0.114(6) 0.030(3) 0.067(5) 0.013(3) 0.027(4) 0.000(3) H22A 0.21(2) 0.047(9) 0.15(2) 0.008(10) 0.000(18) 0.012(11) H22B 0.18(2) 0.119(15) 0.080(13) 0.016(10) 0.069(14) -0.048(13) C23 0.104(7) 0.046(4) 0.073(6) 0.006(4) 0.001(5) 0.053(4) H23B 0.133(16) 0.078(10) 0.064(12) 0.033(8) 0.015(12) 0.013(9) H23A 0.21(2) 0.082(12) 0.140(18) -0.010(11) -0.003(16) 0.101(15) C24 0.092(6) 0.137(7) 0.048(4) 0.014(4) 0.029(4) 0.088(6) H24A 0.104(12) 0.26(3) 0.059(10) -0.011(13) 0.049(9) 0.068(15) H24B 0.102(12) 0.133(15) 0.122(16) -0.011(11) 0.018(11) 0.088(12) C25 0.033(3) 0.157(8) 0.127(8) 0.090(6) 0.043(4) 0.046(4) H25A 0.030(6) 0.168(18) 0.23(2) 0.117(17) 0.037(9) 0.046(8) H25B 0.119(14) 0.19(2) 0.18(2) 0.096(17) 0.120(15) 0.097(14) C26 0.021(2) 0.109(6) 0.103(7) 0.062(5) -0.005(3) -0.014(3) H26A 0.044(6) 0.181(18) 0.151(16) 0.097(14) -0.004(8) -0.040(9) H26B 0.071(9) 0.146(15) 0.061(11) 0.004(10) -0.020(8) -0.050(9) C27 0.041(3) 0.073(4) 0.039(4) -0.010(3) 0.012(3) -0.032(3) H27A 0.081(9) 0.120(11) 0.034(7) -0.009(6) 0.022(6) -0.030(8) H27B 0.066(8) 0.108(11) 0.089(11) -0.025(9) 0.023(8) -0.065(8) C28 0.045(3) 0.035(3) 0.051(4) 0.000(2) 0.021(3) -0.0110(18) H28A 0.065(7) 0.065(7) 0.070(9) 0.020(5) 0.030(7) -0.011(5) H15B 0.104(10) 0.032(6) 0.162(15) -0.015(8) 0.067(11) -0.009(6) O16 0.118(6) 0.030(4) 0.067(5) 0.007(3) 0.062(5) 0.005(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Dy1 O2 2.307(3) . ? Dy1 O3 2.339(4) . ? Dy1 O8 2.357(4) . ? Dy1 O1 2.358(4) . ? Dy1 O4 2.389(4) . ? Dy1 O7 2.422(4) . ? Dy1 O6 2.425(4) . ? Dy1 O5 2.448(4) . ? O1 C1 1.286(5) . ? O2 C5 1.269(5) . ? O2 N4 2.264(4) . ? O3 C9 1.265(5) . ? O3 N7 2.249(5) . ? O4 C13 1.272(5) . ? O4 N10 2.253(4) . ? O5 H1 0.953(9) . ? O5 H2 0.964(9) . ? O6 H3 0.961(10) . ? O6 H4 0.965(9) . ? O7 H5 0.953(15) . ? O7 H6 0.981(8) . ? O8 H7 0.963(8) . ? O8 H8 0.977(9) . ? O9 H9 0.948(12) . ? O9 H10 0.968(11) . ? O10 C28 1.414(6) . ? O10 C17 1.429(6) . ? O10 K1 3.015(10) . ? O11 C19 1.411(6) . ? O11 C18 1.422(7) . ? O11 K1 2.828(8) . ? O12 C20 1.414(9) . ? O12 C21 1.418(9) . ? O12 K1 2.926(10) . ? O13 C22 1.398(11) . ? O13 C23 1.411(9) . ? O13 K1 2.900(11) . ? O14 C24 1.382(12) . ? O14 C25 1.424(10) . ? O14 K1 3.367(11) . ? O15 C26 1.390(8) . ? O15 C27 1.427(9) . ? O15 K1 3.074(11) . ? O17 K1 2.784(8) . ? O17 H17 0.918(18) . ? O17 H18 0.965(10) . ? N1 C1 1.335(4) . ? N1 H1A 1.014(8) . ? N1 H1B 1.000(9) . ? N2 C3 1.155(4) . ? N3 C4 1.164(4) . ? N4 C5 1.338(4) . ? N4 H4A 1.012(8) . ? N4 H4B 1.023(7) . ? N5 C7 1.159(4) . ? N6 C8 1.153(4) . ? N7 C9 1.334(4) . ? N7 H7A 1.003(9) . ? N7 H7B 0.993(8) . ? N8 C11 1.153(4) . ? N9 C12 1.158(4) . ? N10 C13 1.336(4) . ? N10 H10A 1.012(7) . ? N10 H10B 0.988(9) . ? N11 C15 1.160(4) . ? N12 C16 1.164(4) . ? K1 O16 2.884(10) . ? C1 C2 1.435(4) . ? C2 C3 1.404(4) . ? C2 C4 1.405(4) . ? C5 C6 1.428(4) . ? C6 C7 1.407(4) . ? C6 C8 1.412(4) . ? C9 C10 1.428(4) . ? C10 C11 1.396(4) . ? C10 C12 1.398(4) . ? C13 C14 1.422(4) . ? C14 C16 1.395(4) . ? C14 C15 1.403(4) . ? C17 C18 1.495(7) . ? C17 H17A 1.101(10) . ? C17 H17B 1.103(10) . ? C18 H18A 1.093(11) . ? C18 H18B 1.105(12) . ? C19 C20 1.487(7) . ? C19 H19A 1.094(13) . ? C19 H19B 1.061(15) . ? C20 H20A 1.038(18) . ? C20 H20B 1.121(11) . ? C21 C22 1.458(11) . ? C21 H21A 1.134(17) . ? C21 H21B 1.04(3) . ? C22 H22A 1.077(18) . ? C22 H22B 1.11(2) . ? C23 C24 1.519(15) . ? C23 H23B 1.02(3) . ? C23 H23A 1.098(18) . ? C24 H24A 1.063(17) . ? C24 H24B 1.078(17) . ? C25 C26 1.530(15) . ? C25 H25A 1.136(15) . ? C25 H25B 1.02(3) . ? C26 H26A 1.087(13) . ? C26 H26B 1.07(3) . ? C27 C28 1.490(8) . ? C27 H27A 1.095(15) . ? C27 H27B 1.088(12) . ? C28 H28A 1.097(16) . ? C28 H15B 1.072(14) . ? O16 H15 0.930(18) . ? O16 H16 0.926(14) . ? 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 O2 Dy1 O3 88.70(13) . . ? O2 Dy1 O8 73.84(14) . . ? O3 Dy1 O8 137.75(15) . . ? O2 Dy1 O1 90.05(13) . . ? O3 Dy1 O1 146.78(15) . . ? O8 Dy1 O1 72.92(15) . . ? O2 Dy1 O4 148.04(15) . . ? O3 Dy1 O4 81.94(13) . . ? O8 Dy1 O4 131.30(14) . . ? O1 Dy1 O4 81.74(14) . . ? O2 Dy1 O7 141.37(17) . . ? O3 Dy1 O7 107.54(15) . . ? O8 Dy1 O7 70.70(16) . . ? O1 Dy1 O7 93.81(16) . . ? O4 Dy1 O7 70.31(16) . . ? O2 Dy1 O6 79.54(16) . . ? O3 Dy1 O6 69.75(15) . . ? O8 Dy1 O6 69.39(15) . . ? O1 Dy1 O6 142.31(16) . . ? O4 Dy1 O6 124.38(15) . . ? O7 Dy1 O6 74.11(17) . . ? O2 Dy1 O5 72.76(14) . . ? O3 Dy1 O5 74.28(14) . . ? O8 Dy1 O5 132.02(14) . . ? O1 Dy1 O5 73.68(14) . . ? O4 Dy1 O5 75.30(14) . . ? O7 Dy1 O5 144.78(17) . . ? O6 Dy1 O5 134.58(15) . . ? C1 O1 Dy1 135.6(3) . . ? C5 O2 Dy1 138.6(3) . . ? N4 O2 Dy1 108.38(15) . . ? C9 O3 Dy1 141.0(3) . . ? N7 O3 Dy1 110.38(17) . . ? C13 O4 Dy1 135.3(3) . . ? N10 O4 Dy1 106.23(16) . . ? Dy1 O5 H1 115.6(6) . . ? Dy1 O5 H2 119.6(6) . . ? H1 O5 H2 105.0(7) . . ? Dy1 O6 H3 116.0(5) . . ? Dy1 O6 H4 130.7(6) . . ? H3 O6 H4 111.3(8) . . ? Dy1 O7 H5 113.4(6) . . ? Dy1 O7 H6 135.2(6) . . ? H5 O7 H6 108.3(8) . . ? Dy1 O8 H7 127.5(6) . . ? Dy1 O8 H8 123.2(5) . . ? H7 O8 H8 109.3(8) . . ? K1 O9 H9 56.5(6) . . ? K1 O9 H10 57.1(6) . . ? H9 O9 H10 107.0(9) . . ? C28 O10 C17 113.8(4) . . ? C28 O10 K1 100.2(4) . . ? C17 O10 K1 112.0(3) . . ? C19 O11 C18 112.9(4) . . ? C19 O11 K1 120.0(4) . . ? C18 O11 K1 114.9(4) . . ? C20 O12 C21 113.0(6) . . ? C20 O12 K1 106.3(4) . . ? C21 O12 K1 109.3(5) . . ? C22 O13 C23 111.2(8) . . ? C22 O13 K1 120.2(5) . . ? C23 O13 K1 126.1(7) . . ? C24 O14 C25 110.5(7) . . ? C24 O14 K1 96.5(5) . . ? C25 O14 K1 100.0(4) . . ? C26 O15 C27 110.6(7) . . ? C26 O15 K1 129.1(6) . . ? C27 O15 K1 116.8(4) . . ? K1 O17 H17 112.7(8) . . ? K1 O17 H18 124.1(7) . . ? H17 O17 H18 108.1(10) . . ? C1 N1 H1A 119.0(5) . . ? C1 N1 H1B 120.7(6) . . ? H1A N1 H1B 120.3(7) . . ? C5 N4 H4A 118.3(5) . . ? O2 N4 H4A 89.4(5) . . ? C5 N4 H4B 122.7(5) . . ? O2 N4 H4B 151.6(5) . . ? H4A N4 H4B 119.0(6) . . ? C7 N5 K1 117.9(3) . 4_665 ? C9 N7 H7A 118.1(5) . . ? O3 N7 H7A 89.1(5) . . ? C9 N7 H7B 122.0(6) . . ? O3 N7 H7B 150.8(6) . . ? H7A N7 H7B 118.5(8) . . ? C13 N10 H10A 118.1(5) . . ? O4 N10 H10A 88.7(5) . . ? C13 N10 H10B 122.7(6) . . ? O4 N10 H10B 152.1(6) . . ? H10A N10 H10B 119.2(7) . . ? O17 K1 O11 139.2(4) . . ? O17 K1 O16 72.3(3) . . ? O11 K1 O16 70.6(3) . . ? O17 K1 O13 97.8(3) . . ? O11 K1 O13 112.9(3) . . ? O16 K1 O13 162.3(4) . . ? O17 K1 O12 135.1(4) . . ? O11 K1 O12 57.8(2) . . ? O16 K1 O12 120.6(4) . . ? O13 K1 O12 56.4(3) . . ? O17 K1 O10 134.9(3) . . ? O11 K1 O10 59.69(19) . . ? O16 K1 O10 87.9(3) . . ? O13 K1 O10 109.0(3) . . ? O12 K1 O10 89.9(2) . . ? O17 K1 O15 86.3(3) . . ? O11 K1 O15 111.3(3) . . ? O16 K1 O15 91.9(3) . . ? O13 K1 O15 102.2(3) . . ? O12 K1 O15 131.4(3) . . ? O10 K1 O15 53.5(2) . . ? O17 K1 O14 83.0(2) . . ? O11 K1 O14 136.9(3) . . ? O16 K1 O14 136.4(4) . . ? O13 K1 O14 53.3(2) . . ? O12 K1 O14 102.4(3) . . ? O10 K1 O14 84.9(3) . . ? O15 K1 O14 50.3(2) . . ? O17 K1 C28 112.6(3) . . ? O11 K1 C28 70.8(2) . . ? O16 K1 C28 71.9(3) . . ? O13 K1 C28 125.8(3) . . ? O12 K1 C28 112.2(3) . . ? O10 K1 C28 23.09(13) . . ? O15 K1 C28 41.10(18) . . ? O14 K1 C28 86.1(3) . . ? O17 K1 C20 132.1(4) . . ? O11 K1 C20 41.20(17) . . ? O16 K1 C20 98.4(3) . . ? O13 K1 C20 77.2(3) . . ? O12 K1 C20 22.22(18) . . ? O10 K1 C20 89.7(2) . . ? O15 K1 C20 141.5(3) . . ? O14 K1 C20 124.4(3) . . ? C28 K1 C20 108.1(2) . . ? O17 K1 N5 56.17(18) . 4_566 ? O11 K1 N5 112.7(3) . 4_566 ? O16 K1 N5 97.1(3) . 4_566 ? O13 K1 N5 65.3(2) . 4_566 ? O12 K1 N5 79.0(2) . 4_566 ? O10 K1 N5 168.9(3) . 4_566 ? O15 K1 N5 135.7(2) . 4_566 ? O14 K1 N5 98.0(2) . 4_566 ? C28 K1 N5 167.1(3) . 4_566 ? C20 K1 N5 79.8(2) . 4_566 ? O17 K1 C21 115.6(3) . . ? O11 K1 C21 78.0(2) . . ? O16 K1 C21 130.6(4) . . ? O13 K1 C21 40.1(2) . . ? O12 K1 C21 21.5(2) . . ? O10 K1 C21 108.1(3) . . ? O15 K1 C21 135.5(3) . . ? O14 K1 C21 92.2(3) . . ? C28 K1 C21 131.1(3) . . ? C20 K1 C21 38.09(18) . . ? N5 K1 C21 61.3(2) 4_566 . ? O1 C1 N1 121.0(3) . . ? O1 C1 C2 120.6(3) . . ? N1 C1 C2 118.5(3) . . ? C3 C2 C4 120.1(3) . . ? C3 C2 C1 119.9(3) . . ? C4 C2 C1 120.0(3) . . ? N2 C3 C2 176.7(4) . . ? N3 C4 C2 178.7(4) . . ? O2 C5 N4 120.6(3) . . ? O2 C5 C6 120.7(3) . . ? N4 C5 C6 118.7(3) . . ? C7 C6 C8 119.1(3) . . ? C7 C6 C5 121.1(3) . . ? C8 C6 C5 119.6(3) . . ? N5 C7 C6 177.1(4) . . ? N6 C8 C6 179.8(4) . . ? O3 C9 N7 119.8(3) . . ? O3 C9 C10 122.0(3) . . ? N7 C9 C10 118.2(3) . . ? C11 C10 C12 118.5(3) . . ? C11 C10 C9 120.5(3) . . ? C12 C10 C9 121.0(3) . . ? N8 C11 C10 177.9(4) . . ? N9 C12 C10 177.3(4) . . ? O4 C13 N10 119.5(3) . . ? O4 C13 C14 121.8(3) . . ? N10 C13 C14 118.7(3) . . ? C16 C14 C15 117.8(3) . . ? C16 C14 C13 122.5(3) . . ? C15 C14 C13 119.7(3) . . ? N11 C15 C14 177.9(4) . . ? N12 C16 C14 178.3(4) . . ? O10 C17 C18 112.9(4) . . ? O10 C17 K1 47.5(3) . . ? C18 C17 K1 73.7(2) . . ? O10 C17 H17A 106.0(6) . . ? C18 C17 H17A 110.9(6) . . ? K1 C17 H17A 97.0(6) . . ? O10 C17 H17B 108.8(7) . . ? C18 C17 H17B 109.6(7) . . ? K1 C17 H17B 150.3(7) . . ? H17A C17 H17B 108.4(9) . . ? O11 C18 C17 111.4(4) . . ? C17 C18 K1 83.3(3) . . ? O11 C18 H18A 107.3(7) . . ? C17 C18 H18A 110.1(8) . . ? K1 C18 H18A 86.5(6) . . ? O11 C18 H18B 110.5(8) . . ? C17 C18 H18B 110.4(8) . . ? K1 C18 H18B 154.9(8) . . ? H18A C18 H18B 107.0(10) . . ? O11 C19 C20 109.6(4) . . ? C20 C19 K1 72.7(3) . . ? O11 C19 H19A 110.4(8) . . ? C20 C19 H19A 110.8(9) . . ? K1 C19 H19A 108.7(9) . . ? O11 C19 H19B 110.7(10) . . ? C20 C19 H19B 108.5(10) . . ? K1 C19 H19B 141.1(9) . . ? H19A C19 H19B 106.8(12) . . ? O12 C20 C19 107.5(5) . . ? O12 C20 K1 51.5(3) . . ? C19 C20 K1 84.0(3) . . ? O12 C20 H20A 109.8(9) . . ? C19 C20 H20A 111.8(9) . . ? K1 C20 H20A 77.7(8) . . ? O12 C20 H20B 108.5(9) . . ? C19 C20 H20B 108.8(8) . . ? K1 C20 H20B 159.6(9) . . ? H20A C20 H20B 110.4(11) . . ? O12 C21 C22 108.8(7) . . ? O12 C21 K1 49.2(4) . . ? C22 C21 K1 84.7(4) . . ? O12 C21 H21A 109.5(14) . . ? C22 C21 H21A 107.7(13) . . ? K1 C21 H21A 158.6(13) . . ? O12 C21 H21B 110.1(11) . . ? C22 C21 H21B 109.5(11) . . ? K1 C21 H21B 79.4(9) . . ? H21A C21 H21B 111.2(16) . . ? O13 C22 C21 110.8(6) . . ? C21 C22 C23 144.9(6) . . ? O13 C22 H22A 113.4(18) . . ? C21 C22 H22A 111.7(14) . . ? C23 C22 H22A 88.0(15) . . ? O13 C22 H22B 109.6(12) . . ? C21 C22 H22B 108.7(15) . . ? C23 C22 H22B 94.1(14) . . ? H22A C22 H22B 102.2(19) . . ? O13 C23 C24 109.1(8) . . ? C24 C23 C22 143.3(6) . . ? O13 C23 H23B 108.6(12) . . ? C24 C23 H23B 113.2(13) . . ? C22 C23 H23B 88.9(13) . . ? O13 C23 H23A 110.0(13) . . ? C24 C23 H23A 112.7(18) . . ? C22 C23 H23A 88.5(14) . . ? H23B C23 H23A 103.0(19) . . ? O14 C24 C23 107.7(5) . . ? C23 C24 C25 142.8(5) . . ? O14 C24 K1 62.2(4) . . ? C23 C24 K1 83.1(4) . . ? C25 C24 K1 74.8(3) . . ? O14 C24 H24A 112.2(17) . . ? C23 C24 H24A 109.4(16) . . ? C25 C24 H24A 90.0(17) . . ? K1 C24 H24A 68.5(11) . . ? O14 C24 H24B 109.3(13) . . ? C23 C24 H24B 109.4(16) . . ? C25 C24 H24B 92.8(14) . . ? K1 C24 H24B 167.1(16) . . ? H24A C24 H24B 108.8(16) . . ? O14 C25 C26 108.3(6) . . ? C26 C25 C24 142.3(4) . . ? O14 C25 H25A 108.6(11) . . ? C26 C25 H25A 103.4(16) . . ? C24 C25 H25A 96.1(12) . . ? O14 C25 H25B 111.3(17) . . ? C26 C25 H25B 111.4(14) . . ? C24 C25 H25B 89.2(16) . . ? H25A C25 H25B 113.4(16) . . ? O15 C26 C25 105.6(8) . . ? C25 C26 C27 140.3(6) . . ? O15 C26 H26A 111.2(10) . . ? C25 C26 H26A 110.4(16) . . ? C27 C26 H26A 95.6(12) . . ? O15 C26 H26B 110.5(11) . . ? C25 C26 H26B 112.2(12) . . ? C27 C26 H26B 86.6(12) . . ? H26A C26 H26B 107.0(16) . . ? O15 C27 C28 108.5(5) . . ? C28 C27 C26 141.2(5) . . ? O15 C27 H27A 109.7(11) . . ? C28 C27 H27A 109.1(10) . . ? C26 C27 H27A 85.5(10) . . ? O15 C27 H27B 110.8(11) . . ? C28 C27 H27B 112.0(11) . . ? C26 C27 H27B 96.7(11) . . ? H27A C27 H27B 106.7(12) . . ? O10 C28 C27 108.3(4) . . ? O10 C28 K1 56.7(3) . . ? C27 C28 K1 93.4(4) . . ? O10 C28 H28A 109.6(7) . . ? C27 C28 H28A 111.1(8) . . ? K1 C28 H28A 65.0(7) . . ? O10 C28 H15B 110.0(9) . . ? C27 C28 H15B 108.1(11) . . ? K1 C28 H15B 158.0(10) . . ? H28A C28 H15B 109.5(12) . . ? K1 O16 H15 113.4(9) . . ? K1 O16 H16 135.9(10) . . ? H15 O16 H16 110.5(13) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O5 H1 N2 0.953(9) 1.933(8) 2.886(4) 177.5(8) 3_755 O5 H2 N5 0.964(9) 1.896(8) 2.849(5) 169.6(8) 4_565 O6 H3 O9 0.961(10) 1.803(9) 2.721(6) 158.7(8) . O6 H4 N12 0.965(9) 1.906(8) 2.848(5) 164.8(8) 4_666 O7 H5 O9 0.953(15) 1.815(13) 2.747(8) 165.1(9) . O7 H6 N3 0.981(8) 1.958(7) 2.915(4) 164.4(8) 3_655 O8 H7 N11 0.963(8) 1.795(7) 2.754(5) 173.3(8) 3_655 O8 H8 N8 0.977(9) 1.800(8) 2.776(5) 176.6(8) 4_666 O9 H9 O10 0.948(12) 1.855(11) 2.796(7) 171.0(8) . O9 H10 O14 0.968(11) 1.774(10) 2.739(7) 174.0(10) . O16 H15 O5 0.930(18) 2.535(14) 3.241(9) 133.0(12) 1_556 O16 H16 N6 0.926(14) 2.022(10) 2.932(7) 167.2(11) 3_756 O17 H17 O4 0.918(18) 2.331(14) 3.162(8) 150.4(10) 1_556 O17 H17 O5 0.918(18) 2.521(13) 3.222(7) 133.5(9) 1_556 O17 H18 N9 0.965(10) 1.922(8) 2.828(6) 155.4(8) 4_566 N1 H1A O2 1.014(8) 2.101(8) 3.062(4) 157.2(6) . N4 H4A O3 1.012(8) 2.097(9) 3.049(4) 156.1(7) . N4 H4B O17 1.023(7) 2.106(8) 3.097(6) 162.5(7) 4_665 N7 H7A O4 1.003(9) 1.925(9) 2.872(5) 156.2(7) . N10 H10A O1 1.012(7) 1.918(8) 2.876(4) 156.7(7) . _refine_diff_density_max 2.006 _refine_diff_density_min -1.366 _refine_diff_density_rms 0.254 _shelxl_version_number 2013-2 _shelx_res_file ; REM Dy18K in P2(1)/n neutron REM R1 = 0.1142 for 6317 Fo > 4sig(Fo) and 0.1492 for all 7882 data REM 779 parameters refined using 0 restraints REM Highest difference peak 2.529, deepest hole -3.038, 1-sigma level 0.326 REM Dy18K in P2(1)/n neutron REM R1 = 0.0929 for 6317 Fo > 4sig(Fo) and 0.1270 for all 7882 data REM 946 parameters refined using 0 restraints REM Highest difference peak 2.006, deepest hole -1.366, 1-sigma level 0.254 REM Dy18K in P2(1)/n neutron REM R1 = 0.0929 for 6316 Fo > 4sig(Fo) and 0.1270 for all 7882 data REM 946 parameters refined using 0 restraints REM Highest difference peak 2.006, deepest hole -1.366, 1-sigma level 0.254 TITL Dy18K in P2(1)/n neutron CELL 0.71073 13.2831 24.0971 13.9960 90.000 112.895 90.000 ZERR 4.0000 0.0006 0.0012 0.0006 0.000 0.001 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C 0 0 0 0 0 0 0 0 6.64 0 0 0 0.916 12.011 SFAC H 0 0 0 0 0 0 0 0 -3.7390 0 0 0 0.78 1.0079 SFAC N 0 0 0 0 0 0 0 0 9.36 0 0 0 0.88 14.0067 SFAC O 0 0 0 0 0 0 0 0 5.803 0 0 0 0.89 15.9994 SFAC DY 0 0 0 0 0 0 0 0 16.9 0 0 0 1.773 162.50 SFAC K 0 0 0 0 0 0 0 0 3.67 0 0 0 2.376 39.0983 UNIT 112 184 48 68 4 4 MERG 2 OMIT -2 180 FMAP -2 GRID PLAN 20 TEMP -150 SIZE 1.4 1.1 1.0 BOND BOND $H EQIV $1 -x+2, -y, -z EQIV $2 x-1/2, -y+1/2, z-1/2 EQIV $3 x+1/2, -y+1/2, z+1/2 EQIV $4 -x+1, -y, -z EQIV $5 -x+2, -y, -z+1 EQIV $6 x, y, z+1 EQIV $7 x-1/2, -y+1/2, z+1/2 EQIV $8 x+1/2, -y+1/2, z-1/2 HTAB O5 N2_$1 HTAB O5 N5_$2 HTAB O6 O9 HTAB O6 N12_$3 HTAB O7 O9 HTAB O7 N3_$4 HTAB O8 N11_$4 HTAB O8 N8_$3 HTAB O9 O10 HTAB O9 O14 HTAB O16 O5_$6 HTAB O16 N6_$5 HTAB O17 O4_$6 HTAB O17 O5_$6 HTAB O17 N9_$7 HTAB N1 O2 HTAB N4 O3 HTAB N4 O17_$8 HTAB N7 O4 HTAB N10 O1 L.S. 10 ACTA 55 WGHT 0.100000 FVAR 0.73222 DY1 5 0.745897 0.133910 0.077121 11.00000 0.00913 0.00932 = 0.01371 0.00008 0.00253 0.00030 O1 4 0.769104 0.043759 0.023457 11.00000 0.01372 0.01375 = 0.02045 -0.00325 0.00208 0.00101 O2 4 0.932043 0.148285 0.137567 11.00000 0.00979 0.01725 = 0.02465 -0.00220 0.00464 -0.00101 O3 4 0.720120 0.228106 0.034181 11.00000 0.01487 0.01290 = 0.02145 0.00140 0.00300 0.00180 O4 4 0.575577 0.126349 -0.068225 11.00000 0.01401 0.01393 = 0.02243 -0.00073 0.00147 -0.00078 O5 4 0.792692 0.145361 -0.074514 11.00000 0.02001 0.01941 = 0.02178 0.00300 0.00714 0.00286 H1 2 0.865503 0.135356 -0.064714 11.00000 0.03279 0.03361 = 0.03846 0.00704 0.01782 0.00842 H2 2 0.780161 0.180580 -0.109925 11.00000 0.03259 0.03653 = 0.03810 0.01503 0.01288 0.01169 O6 4 0.774185 0.188929 0.230559 11.00000 0.05659 0.01117 = 0.02743 -0.00474 0.02506 -0.00449 H3 2 0.759552 0.170573 0.284773 11.00000 0.05157 0.02910 = 0.04214 -0.00336 0.02783 -0.00606 H4 2 0.779619 0.228571 0.240952 11.00000 0.04334 0.02275 = 0.03715 -0.00469 0.01337 -0.00280 O7 4 0.604097 0.105943 0.135531 11.00000 0.01045 0.05421 = 0.02115 -0.00015 0.00300 -0.00484 H5 2 0.625663 0.108517 0.208785 11.00000 0.03614 0.06794 = 0.03256 0.01029 0.01627 -0.00148 H6 2 0.524122 0.103449 0.103565 11.00000 0.01972 0.03604 = 0.04077 -0.00278 0.00991 -0.00256 O8 4 0.823616 0.079418 0.228065 11.00000 0.01775 0.01380 = 0.01851 0.00238 -0.00045 -0.00374 H7 2 0.797612 0.044352 0.242465 11.00000 0.03557 0.02198 = 0.03878 0.00616 0.00830 -0.00666 H8 2 0.889866 0.089979 0.286991 11.00000 0.02143 0.03620 = 0.02529 0.00003 -0.00278 -0.00723 O9 4 0.690013 0.127323 0.344833 11.00000 0.03308 0.03777 = 0.02339 0.00548 0.01410 -0.00115 H9 2 0.723358 0.097443 0.390246 11.00000 0.04435 0.04472 = 0.04213 0.00399 0.01697 0.00692 H10 2 0.641882 0.145712 0.371894 11.00000 0.04162 0.05697 = 0.03528 0.00326 0.01443 0.00639 O10 4 0.771605 0.040704 0.487105 11.00000 0.02877 0.02487 = 0.02947 0.00345 0.00970 -0.00289 O11 4 0.942943 0.073927 0.682934 11.00000 0.02869 0.03720 = 0.03819 -0.00265 0.01240 0.00347 O12 4 0.932576 0.186033 0.633151 11.00000 0.04257 0.03719 = 0.07788 -0.00269 0.01911 -0.00608 O13 4 0.731712 0.235846 0.537754 11.00000 0.08182 0.05316 = 0.03170 0.00995 0.01380 0.03339 O14 4 0.542037 0.176505 0.410105 11.00000 0.04054 0.08330 = 0.06119 0.01882 0.03074 0.02673 O15 4 0.558228 0.064556 0.452234 11.00000 0.02292 0.07409 = 0.03920 0.01825 0.00746 -0.00484 H15 2 0.755443 0.051659 0.836197 11.00000 0.09521 0.06680 = 0.06629 -0.00391 0.04020 0.01979 H16 2 0.768994 0.001160 0.776580 11.00000 0.06817 0.03670 = 0.05867 0.00009 0.02084 0.00249 O17 4 0.581074 0.145483 0.710318 11.00000 0.01970 0.03711 = 0.03758 0.00508 0.00999 0.00014 H17 2 0.606670 0.138555 0.780287 11.00000 0.05459 0.07124 = 0.05056 0.00959 0.01415 -0.00118 H18 2 0.506680 0.132338 0.679182 11.00000 0.02730 0.04177 = 0.04493 -0.00124 0.01033 0.00031 N1 3 0.950883 0.023939 0.102661 11.00000 0.01276 0.01767 = 0.03485 -0.00280 0.00402 0.00021 H1A 2 0.966789 0.064366 0.123103 11.00000 0.02527 0.02344 = 0.06154 -0.01014 -0.00062 -0.00199 H1B 2 1.011540 -0.003847 0.123540 11.00000 0.01957 0.03214 = 0.06926 -0.00691 0.00431 0.00227 N2 3 0.989425 -0.113098 0.050178 11.00000 0.02286 0.02339 = 0.03571 0.00419 0.01357 0.00889 N3 3 0.628911 -0.083579 -0.069582 11.00000 0.01620 0.02502 = 0.04095 -0.00656 0.00634 -0.00280 N4 3 0.964278 0.240517 0.162379 11.00000 0.01519 0.01535 = 0.03190 -0.00200 0.00432 -0.00230 H4A 2 0.883163 0.247720 0.125756 11.00000 0.02139 0.03006 = 0.05313 0.00407 0.00695 0.00678 H4B 2 1.016218 0.273550 0.188324 11.00000 0.02740 0.02120 = 0.05719 -0.00300 0.01069 -0.01009 N5 3 1.246866 0.258038 0.298204 11.00000 0.01984 0.02861 = 0.04532 -0.01667 0.00565 -0.00777 N6 3 1.184784 0.077445 0.236717 11.00000 0.02446 0.01984 = 0.04453 -0.00122 0.00556 0.00485 N7 3 0.545161 0.244413 -0.070887 11.00000 0.01556 0.01810 = 0.05146 -0.00186 -0.00385 0.00094 H7A 2 0.534180 0.203411 -0.082921 11.00000 0.02464 0.03143 = 0.05445 -0.00676 0.00218 -0.00643 H7B 2 0.486660 0.269885 -0.114719 11.00000 0.02723 0.03181 = 0.08069 0.00705 -0.01204 0.01576 N8 3 0.507813 0.386888 -0.103767 11.00000 0.02388 0.02413 = 0.02927 0.00059 -0.00321 0.01167 N9 3 0.853644 0.362415 0.093272 11.00000 0.01857 0.02786 = 0.03209 -0.00170 0.00209 -0.00428 N10 3 0.536828 0.035061 -0.089669 11.00000 0.01752 0.01467 = 0.03994 -0.00113 -0.00164 0.00349 H10A 2 0.617049 0.026969 -0.049132 11.00000 0.02097 0.02613 = 0.04644 -0.00079 -0.00204 0.00658 H10B 2 0.485120 0.003801 -0.115394 11.00000 0.03683 0.02058 = 0.06888 0.00124 -0.00199 -0.00127 N11 3 0.265062 0.019543 -0.255907 11.00000 0.02477 0.01952 = 0.04772 0.00038 0.00123 -0.00936 N12 3 0.317266 0.198677 -0.203052 11.00000 0.02263 0.01511 = 0.03550 0.00210 0.00387 0.00464 K1 6 0.738148 0.126931 0.628039 11.00000 0.03338 0.03551 = 0.05595 0.00936 0.02655 0.01509 C1 1 0.847691 0.008365 0.048987 11.00000 0.01449 0.01144 = 0.01889 -0.00070 0.00534 -0.00037 C2 1 0.826537 -0.048635 0.018100 11.00000 0.01454 0.01170 = 0.02367 -0.00119 0.00752 0.00245 C3 1 0.914075 -0.085101 0.034277 11.00000 0.01629 0.01263 = 0.02779 0.00053 0.00956 0.00290 C4 1 0.718392 -0.067533 -0.030861 11.00000 0.01391 0.01376 = 0.02717 -0.00417 0.00618 -0.00029 C5 1 0.999419 0.188017 0.171110 11.00000 0.01327 0.01392 = 0.01451 -0.00091 0.00303 -0.00112 C6 1 1.114083 0.177529 0.219255 11.00000 0.00955 0.01737 = 0.02251 -0.00278 0.00304 -0.00028 C7 1 1.188898 0.220848 0.263207 11.00000 0.01205 0.02118 = 0.02717 -0.00819 0.00318 -0.00384 C8 1 1.152884 0.122401 0.228859 11.00000 0.01592 0.01935 = 0.02489 -0.00173 0.00378 0.00245 C9 1 0.645236 0.262555 -0.012648 11.00000 0.01433 0.01167 = 0.02369 0.00032 0.00513 0.00198 C10 1 0.664341 0.321023 -0.006142 11.00000 0.01564 0.01111 = 0.02188 0.00135 0.00160 0.00308 C11 1 0.579814 0.357846 -0.059093 11.00000 0.01921 0.01528 = 0.02112 -0.00123 0.00070 0.00485 C12 1 0.768829 0.342532 0.048693 11.00000 0.01623 0.01802 = 0.02039 -0.00117 0.00232 -0.00133 C13 1 0.505561 0.088062 -0.106896 11.00000 0.01628 0.01142 = 0.01866 -0.00078 0.00436 -0.00026 C14 1 0.394415 0.100057 -0.169135 11.00000 0.01142 0.01310 = 0.02154 0.00005 0.00098 -0.00172 C15 1 0.322081 0.056552 -0.216858 11.00000 0.01536 0.01254 = 0.03062 0.00170 0.00210 -0.00451 C16 1 0.353769 0.154119 -0.186923 11.00000 0.01532 0.01463 = 0.02171 0.00124 0.00252 0.00143 C17 1 0.883250 0.023867 0.521244 11.00000 0.03434 0.02403 = 0.03910 0.00381 0.01681 0.00875 H17A 2 0.923224 0.054457 0.489177 11.00000 0.04369 0.05461 = 0.04603 0.00849 0.01941 -0.00011 H17B 2 0.886814 -0.017076 0.487420 11.00000 0.07770 0.03724 = 0.06485 -0.00941 0.02907 0.01483 C18 1 0.939074 0.020962 0.636760 11.00000 0.03970 0.03025 = 0.03570 0.00967 0.01454 0.01285 H18A 2 0.894495 -0.006853 0.668064 11.00000 0.08228 0.04556 = 0.04001 0.01610 0.02577 0.00401 H18B 2 1.022304 0.003790 0.659451 11.00000 0.05104 0.07145 = 0.05460 0.00820 0.01259 0.02792 C19 1 1.035758 0.105098 0.690801 11.00000 0.02754 0.05346 = 0.05020 -0.00296 0.01618 0.00181 H19A 2 1.048488 0.102957 0.618237 11.00000 0.10004 0.07806 = 0.12478 -0.02678 0.09776 -0.02445 H19B 2 1.107151 0.088760 0.749714 11.00000 0.04391 0.10148 = 0.10257 -0.00122 0.01219 0.01185 C20 1 1.021878 0.163579 0.717305 11.00000 0.03213 0.04850 = 0.05155 -0.00828 0.00678 -0.01178 H20A 2 1.006996 0.166266 0.784698 11.00000 0.08271 0.07318 = 0.04877 -0.01129 0.00669 -0.00713 H20B 2 1.097316 0.187520 0.725897 11.00000 0.05307 0.08748 = 0.08047 -0.02285 0.01854 -0.03363 C21 1 0.918535 0.243727 0.643474 11.00000 0.06999 0.04149 = 0.07596 0.00450 0.00961 -0.01661 H21A 2 0.995265 0.266588 0.649036 11.00000 0.10958 0.10050 = 0.16269 0.02314 0.03800 -0.06455 H21B 2 0.900450 0.251211 0.708236 11.00000 0.09450 0.06842 = 0.09284 -0.02233 0.01622 0.01046 C22 1 0.828856 0.263355 0.550700 11.00000 0.11421 0.03047 = 0.06655 0.01299 0.02656 0.00040 H22A 2 0.821725 0.307898 0.549988 11.00000 0.21365 0.04710 = 0.15391 0.00808 0.00047 0.01169 H22B 2 0.849668 0.255580 0.482614 11.00000 0.17611 0.11851 = 0.07999 0.01563 0.06917 -0.04801 C23 1 0.641829 0.259351 0.456020 11.00000 0.10393 0.04627 = 0.07293 0.00552 0.00141 0.05311 H23B 2 0.656385 0.257510 0.389854 11.00000 0.13264 0.07769 = 0.06370 0.03273 0.01452 0.01320 H23A 2 0.638010 0.304146 0.468559 11.00000 0.21401 0.08172 = 0.13969 -0.00989 -0.00320 0.10090 C24 1 0.538201 0.229234 0.447437 11.00000 0.09170 0.13698 = 0.04843 0.01395 0.02947 0.08810 H24A 2 0.532952 0.228495 0.521287 11.00000 0.10411 0.26058 = 0.05941 -0.01149 0.04856 0.06840 H24B 2 0.468160 0.250933 0.393576 11.00000 0.10160 0.13287 = 0.12167 -0.01090 0.01818 0.08774 C25 1 0.451369 0.144419 0.408398 11.00000 0.03255 0.15678 = 0.12700 0.09023 0.04304 0.04630 H25A 2 0.374811 0.160020 0.342865 11.00000 0.03047 0.16830 = 0.23301 0.11700 0.03680 0.04631 H25B 2 0.445458 0.144653 0.479028 11.00000 0.11911 0.18636 = 0.18208 0.09608 0.11953 0.09702 C26 1 0.464370 0.085392 0.374626 11.00000 0.02110 0.10949 = 0.10251 0.06194 -0.00533 -0.01416 H26A 2 0.393248 0.060490 0.366347 11.00000 0.04351 0.18103 = 0.15091 0.09690 -0.00398 -0.04020 H26B 2 0.472142 0.084603 0.301548 11.00000 0.07064 0.14592 = 0.06128 0.00434 -0.02016 -0.05049 C27 1 0.587487 0.012372 0.422225 11.00000 0.04130 0.07299 = 0.03850 -0.00950 0.01198 -0.03195 H27A 2 0.584752 0.015157 0.343143 11.00000 0.08118 0.11987 = 0.03359 -0.00863 0.02215 -0.02995 H27B 2 0.529384 -0.019663 0.421324 11.00000 0.06629 0.10839 = 0.08936 -0.02474 0.02321 -0.06470 C28 1 0.700941 -0.001461 0.494489 11.00000 0.04526 0.03501 = 0.05061 0.00024 0.02062 -0.01100 H28A 2 0.706877 -0.004407 0.574722 11.00000 0.06498 0.06527 = 0.06965 0.01960 0.02964 -0.01106 H15B 2 0.722753 -0.040522 0.471159 11.00000 0.10436 0.03181 = 0.16159 -0.01484 0.06749 -0.00937 O16 4 0.756678 0.039062 0.773846 11.00000 0.11762 0.03039 = 0.06748 0.00677 0.06224 0.00523 HKLF 4 REM Dy18K in P2(1)/n neutron REM R1 = 0.0929 for 6316 Fo > 4sig(Fo) and 0.1270 for all 7882 data REM 946 parameters refined using 0 restraints END WGHT 0.0000 176.7703 REM Highest difference peak 2.006, deepest hole -1.366, 1-sigma level 0.254 Q1 1 0.9554 0.1971 0.7054 11.00000 0.05 2.01 Q2 1 0.9358 0.2201 0.5974 11.00000 0.05 1.47 Q3 1 0.9197 0.1831 0.5778 11.00000 0.05 -1.37 Q4 1 0.4637 0.1341 0.3453 11.00000 0.05 1.16 Q5 1 0.7040 0.2783 0.5213 11.00000 0.05 1.15 Q6 1 0.9999 0.1084 0.6174 11.00000 0.05 1.11 Q7 1 0.8188 0.2336 0.5951 11.00000 0.05 1.09 Q8 1 0.5537 0.1118 0.3144 11.00000 0.05 1.09 Q9 1 0.7990 0.2824 0.5015 11.00000 0.05 -1.08 Q10 1 1.0043 0.1672 0.6214 11.00000 0.05 1.07 Q11 1 0.7022 0.0320 0.8423 11.00000 0.05 1.06 Q12 1 1.1239 0.0938 0.2401 11.00000 0.05 -1.06 Q13 1 0.9789 0.1211 0.5769 11.00000 0.05 -1.05 Q14 1 0.7792 0.1593 0.1438 11.00000 0.05 -1.03 Q15 1 0.4190 0.1129 0.3439 11.00000 0.05 -1.00 Q16 1 0.5423 0.3037 0.4536 11.00000 0.05 0.99 Q17 1 0.9047 0.2837 0.7194 11.00000 0.05 -0.98 Q18 1 0.9430 0.1863 0.0976 11.00000 0.05 0.97 Q19 1 0.6441 0.2425 -0.1397 11.00000 0.05 0.96 Q20 1 0.9377 0.1985 0.5260 11.00000 0.05 -0.96 ; _shelx_res_checksum 38361 _shelx_hkl_file ; 0 1 2 3017.0 49.5 0 1 3 137.1 6.5 0 1 4 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2186.2 182.5 17 8 -9 1124.0 322.4 17 8 -8 1100.3 156.5 17 8 -7 4191.2 145.3 17 8 -6 4420.2 125.1 17 8 -5 469.0 126.5 17 9 -7 2315.0 165.6 ; _shelx_hkl_checksum 92124 # start Validation Reply Form _vrf_TYPE031_KDyNeut ; PROBLEM: _diffrn_radiation_wavelength is not of type numb. RESPONSE: Laue data ; _vrf_PLAT213_KDyNeut ; PROBLEM: Atom H25A has ADP max/min Ratio ..... 4.5 prola RESPONSE: Disorder of crown could not be modelled. Some atoms modelled with large ADPs. ; _vrf_GOODF01_KDyNeut ; PROBLEM: The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 2.002 RESPONSE: Default weighting used for pre-merged Laue neutron data ; # end Validation Reply Form _database_code_depnum_ccdc_archive 'CCDC 962334'