# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Colin Raston' _publ_contact_author_email COLIN.RASTON@UWA.EDU.AU _publ_section_title ; Lanthanoid assisted self assembly of imidazolium cations in organic bi-layers ; loop_ _publ_author_name 'Colin Raston' 'Yatimah Alias' 'Irene Ling' 'Alexandre N Sobolev' # Attachment 'Complex_III.cif' data_250708a _database_code_depnum_ccdc_archive 'CCDC 728616' # 6. CRYSTALLOGRAPHY _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C28 H20 O16 S4), 4(C25 H22 P), Gd O8 H16, C6 H11 N2, 43(H2 O)' _chemical_formula_sum 'C162 H241 Gd N2 O83 P4 S8' _chemical_formula_weight 4082.18 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_int_tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.7508(8) _cell_length_b 17.847(1) _cell_length_c 22.1096(9) _cell_angle_alpha 100.112(5) _cell_angle_beta 102.224(4) _cell_angle_gamma 97.190(5) _cell_volume 5519.9(5) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 14769 _cell_measurement_theta_min 2.62 _cell_measurement_theta_max 28.71 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.228 _exptl_crystal_density_method ? _exptl_crystal_F_000 2143 _exptl_absorpt_coefficient_mu 0.488 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7253 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini-R Ultra, Ruby CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.4738 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 92749 _diffrn_reflns_av_R_equivalents 0.1070 _diffrn_reflns_av_sigmaI/netI 0.2017 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.64 _diffrn_reflns_theta_max 28.86 _reflns_number_total 25866 _reflns_number_gt 12311 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0600P)^2^+75.0000P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 25866 _refine_ls_number_parameters 1130 _refine_ls_number_restraints 135 _refine_ls_R_factor_all 0.2676 _refine_ls_R_factor_gt 0.1569 _refine_ls_wR_factor_ref 0.3560 _refine_ls_wR_factor_gt 0.3047 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.015 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Gd1 Gd 0.49642(8) 0.06267(7) 0.52491(5) 0.0433(3) Uani 0.50 1 d P . . O01W O 0.4168(10) 0.0982(8) 0.6106(6) 0.042(3) Uiso 0.50 1 d P A 1 O02W O 0.3479(12) 0.0982(10) 0.4753(8) 0.070(5) Uiso 0.50 1 d P . 1 O03W O 0.4375(18) -0.0418(14) 0.4383(12) 0.117(8) Uiso 0.50 1 d P . 1 O04W O 0.4522(14) -0.0480(12) 0.5677(9) 0.089(6) Uiso 0.50 1 d P . 1 O05W O 0.5575(11) 0.1121(10) 0.4448(7) 0.061(4) Uiso 0.50 1 d P . 1 O06W O 0.6178(13) -0.0142(10) 0.5105(8) 0.076(5) Uiso 0.50 1 d P . 1 O07W O 0.6324(11) 0.1069(9) 0.6157(7) 0.056(4) Uiso 0.50 1 d P . 1 O08W O 0.5181(12) 0.2027(10) 0.5520(8) 0.068(5) Uiso 0.50 1 d P A 1 O1 O -0.0607(4) -0.0926(3) 0.0990(3) 0.0335(14) Uani 1 1 d . . . H1 H -0.1118 -0.0763 0.1014 0.050 Uiso 1 1 calc R . . C11 C 0.0043(6) -0.0618(5) 0.1518(4) 0.030(2) Uani 1 1 d . . . C12 C 0.0773(7) -0.0992(5) 0.1731(4) 0.033(2) Uani 1 1 d . . . C13 C 0.1463(7) -0.0659(6) 0.2288(5) 0.041(2) Uani 1 1 d . . . H13 H 0.1960 -0.0927 0.2424 0.050 Uiso 1 1 calc R . . C14 C 0.1430(6) 0.0045(5) 0.2635(5) 0.040(2) Uani 1 1 d D B . C15 C 0.0697(6) 0.0428(5) 0.2430(4) 0.035(2) Uani 1 1 d . . . H15 H 0.0657 0.0904 0.2685 0.041 Uiso 1 1 calc R . . C16 C 0.0029(7) 0.0145(5) 0.1873(4) 0.036(2) Uani 1 1 d . . . S1 S 0.2250(2) 0.04702(17) 0.33409(15) 0.0613(8) Uani 1 1 d D . . O11 O 0.3081(6) 0.0128(6) 0.3314(5) 0.074(2) Uiso 0.67 1 d PD B 1 O12 O 0.2435(7) 0.1271(5) 0.3359(5) 0.074(2) Uiso 0.67 1 d PD B 1 O13 O 0.1863(7) 0.0282(6) 0.3837(4) 0.074(2) Uiso 0.67 1 d PD B 1 O11' O 0.2775(11) -0.0079(8) 0.3537(7) 0.085(5) Uiso 0.33 1 d PD B 2 O12' O 0.2810(11) 0.1107(9) 0.3201(7) 0.085(5) Uiso 0.33 1 d PD B 2 O13' O 0.1715(10) 0.0751(12) 0.3777(6) 0.085(5) Uiso 0.33 1 d PD B 2 C10 C 0.0841(6) -0.1789(5) 0.1364(5) 0.034(2) Uani 1 1 d . . . H10A H 0.0614 -0.1812 0.0906 0.041 Uiso 1 1 calc R . . H10B H 0.1510 -0.1854 0.1444 0.041 Uiso 1 1 calc R . . O2 O -0.1169(5) -0.2309(4) 0.0878(3) 0.0411(16) Uani 1 1 d . . . H2 H -0.0929 -0.1834 0.0950 0.062 Uiso 1 1 calc R . . C21 C -0.0684(7) -0.2649(5) 0.1305(4) 0.035(2) Uani 1 1 d . . . C22 C -0.1199(7) -0.3294(5) 0.1465(5) 0.038(2) Uani 1 1 d . . . C23 C -0.0691(8) -0.3678(5) 0.1878(5) 0.046(3) Uani 1 1 d . . . H23 H -0.1018 -0.4099 0.2000 0.055 Uiso 1 1 calc R . . C24 C 0.0282(7) -0.3474(5) 0.2124(5) 0.047(3) Uani 1 1 d D C . C25 C 0.0743(7) -0.2848(5) 0.1960(5) 0.038(2) Uani 1 1 d . . . H25 H 0.1399 -0.2685 0.2138 0.046 Uiso 1 1 calc R . . C26 C 0.0275(6) -0.2455(5) 0.1545(5) 0.036(2) Uani 1 1 d . . . S2 S 0.0879(2) -0.40465(18) 0.25838(19) 0.0792(11) Uani 1 1 d D . . O21 O 0.1801(6) -0.3648(6) 0.2868(5) 0.068(2) Uiso 0.67 1 d PD C 1 O22 O 0.0337(7) -0.4274(6) 0.2983(4) 0.068(2) Uiso 0.67 1 d PD C 1 O23 O 0.0936(7) -0.4726(5) 0.2108(4) 0.068(2) Uiso 0.67 1 d PD C 1 O21' O 0.0451(12) -0.4821(5) 0.2364(8) 0.087(5) Uiso 0.33 1 d PD C 2 O22' O 0.1844(6) -0.3892(11) 0.2580(9) 0.087(5) Uiso 0.33 1 d PD C 2 O23' O 0.0772(14) -0.3768(11) 0.3224(5) 0.087(5) Uiso 0.33 1 d PD C 2 C20 C -0.2228(7) -0.3531(5) 0.1206(5) 0.043(2) Uani 1 1 d . . . H20A H -0.2406 -0.4068 0.1250 0.051 Uiso 1 1 calc R . . H20B H -0.2371 -0.3529 0.0748 0.051 Uiso 1 1 calc R . . O3 O -0.2982(5) -0.2288(4) 0.0697(3) 0.0414(16) Uani 1 1 d . . . H3 H -0.2468 -0.2437 0.0660 0.062 Uiso 1 1 calc R . . C31 C -0.3163(7) -0.2407(5) 0.1251(4) 0.036(2) Uani 1 1 d . . . C32 C -0.3658(6) -0.1930(5) 0.1563(4) 0.031(2) Uani 1 1 d . . . C33 C -0.3895(6) -0.2078(5) 0.2098(4) 0.032(2) Uani 1 1 d . . . H33 H -0.4248 -0.1752 0.2305 0.038 Uiso 1 1 calc R . . C34 C -0.3623(5) -0.2703(4) 0.2347(4) 0.032(2) Uani 1 1 d D D . C35 C -0.3086(6) -0.3156(5) 0.2061(4) 0.032(2) Uani 1 1 d . . . H35 H -0.2879 -0.3567 0.2244 0.038 Uiso 1 1 calc R . . C36 C -0.2836(6) -0.3031(5) 0.1513(4) 0.034(2) Uani 1 1 d . . . S3 S -0.39813(19) -0.29202(15) 0.30135(13) 0.0462(7) Uani 1 1 d D . . O31 O -0.4593(6) -0.2419(5) 0.3163(4) 0.0743(19) Uiso 0.75 1 d PD D 1 O32 O -0.4458(7) -0.3695(5) 0.2827(5) 0.0743(19) Uiso 0.75 1 d PD D 1 O33 O -0.3167(6) -0.2841(6) 0.3492(4) 0.0743(19) Uiso 0.75 1 d PD D 1 O31' O -0.3649(15) -0.3591(9) 0.3134(9) 0.073(6) Uiso 0.25 1 d PD D 2 O32' O -0.3594(15) -0.2282(8) 0.3513(5) 0.073(6) Uiso 0.25 1 d PD D 2 O33' O -0.4972(6) -0.3026(14) 0.2862(8) 0.073(6) Uiso 0.25 1 d PD D 2 C30 C -0.3862(6) -0.1190(5) 0.1341(4) 0.030(2) Uani 1 1 d . . . H30A H -0.3868 -0.1253 0.0886 0.036 Uiso 1 1 calc R . . H30B H -0.4493 -0.1098 0.1391 0.036 Uiso 1 1 calc R . . O4 O -0.2280(4) -0.0624(3) 0.0924(3) 0.0321(14) Uani 1 1 d . . . H4 H -0.2550 -0.1093 0.0842 0.048 Uiso 1 1 calc R . . C41 C -0.2356(6) -0.0272(5) 0.1501(4) 0.0272(19) Uani 1 1 d . . . C42 C -0.1627(6) 0.0350(5) 0.1870(4) 0.031(2) Uani 1 1 d . . . C43 C -0.1732(6) 0.0691(5) 0.2449(4) 0.031(2) Uani 1 1 d . . . H43 H -0.1250 0.1091 0.2711 0.037 Uiso 1 1 calc R . . C44 C -0.2514(7) 0.0475(5) 0.2663(4) 0.035(2) Uani 1 1 d . . . C45 C -0.3216(6) -0.0111(5) 0.2309(4) 0.033(2) Uani 1 1 d . . . H45 H -0.3751 -0.0254 0.2465 0.040 Uiso 1 1 calc R . . C46 C -0.3141(6) -0.0503(5) 0.1710(4) 0.030(2) Uani 1 1 d . . . S4 S -0.2610(2) 0.09716(18) 0.34079(13) 0.0533(7) Uani 1 1 d . . . O41 O -0.3437(6) 0.0593(6) 0.3517(4) 0.080(3) Uani 1 1 d . . . O42 O -0.1785(6) 0.0950(6) 0.3844(4) 0.090(3) Uani 1 1 d . . . O43 O -0.2711(8) 0.1758(5) 0.3330(5) 0.090(3) Uani 1 1 d . . . C40 C -0.0759(6) 0.0580(5) 0.1645(4) 0.0260(18) Uani 1 1 d . . . H40A H -0.0535 0.1142 0.1802 0.031 Uiso 1 1 calc R . . H40B H -0.0920 0.0477 0.1177 0.031 Uiso 1 1 calc R . . C1 C -0.1282(11) -0.1251(9) 0.2742(7) 0.026(4) Uiso 0.50 1 d P . . H1A H -0.1936 -0.1513 0.2643 0.039 Uiso 0.50 1 calc PR . . H1B H -0.1074 -0.1257 0.2349 0.039 Uiso 0.50 1 calc PR . . H1C H -0.1236 -0.0715 0.2961 0.039 Uiso 0.50 1 calc PR . . N1 N -0.0714(10) -0.1629(8) 0.3129(6) 0.042(4) Uiso 0.50 1 d PG . . C2 C 0.0208(10) -0.1377(9) 0.3320(8) 0.071(7) Uiso 0.50 1 d PG . . H2A H 0.0537 -0.0931 0.3233 0.085 Uiso 0.50 1 calc PR . . N2 N 0.0587(11) -0.1858(10) 0.3654(8) 0.070(6) Uiso 0.50 1 d PG . . C3 C -0.0100(13) -0.2407(11) 0.3669(9) 0.100(10) Uiso 0.50 1 d PG . . H3A H -0.0028 -0.2828 0.3876 0.120 Uiso 0.50 1 calc PR . . C4 C -0.0903(11) -0.2265(10) 0.3344(8) 0.072(7) Uiso 0.50 1 d PG . . H4A H -0.1508 -0.2567 0.3278 0.086 Uiso 0.50 1 calc PR . . C5 C 0.155(3) -0.180(2) 0.3990(17) 0.114(12) Uiso 0.50 1 d P . . H5A H 0.1660 -0.2330 0.4029 0.137 Uiso 0.50 1 calc PR . . H5B H 0.1957 -0.1626 0.3719 0.137 Uiso 0.50 1 calc PR . . C6 C 0.189(2) -0.1325(19) 0.4594(15) 0.098(10) Uiso 0.50 1 d P . . H6A H 0.2545 -0.1362 0.4761 0.147 Uiso 0.50 1 calc PR . . H6B H 0.1508 -0.1491 0.4877 0.147 Uiso 0.50 1 calc PR . . H6C H 0.1834 -0.0789 0.4567 0.147 Uiso 0.50 1 calc PR . . P1A P 0.32081(19) 0.48138(14) 0.13883(14) 0.0414(6) Uani 1 1 d . . . C10A C 0.3332(8) 0.5808(5) 0.1802(5) 0.043(2) Uani 1 1 d . . . H10C H 0.2828 0.5856 0.2032 0.051 Uiso 1 1 calc R . . H10D H 0.3945 0.5953 0.2117 0.051 Uiso 1 1 calc R . . C11A C 0.3277(7) 0.6352(5) 0.1351(5) 0.039(2) Uani 1 1 d . . . C12A C 0.2421(7) 0.6523(5) 0.1077(5) 0.043(2) Uani 1 1 d . . . H12A H 0.1875 0.6333 0.1204 0.052 Uiso 1 1 calc R . . C13A C 0.2338(8) 0.6970(5) 0.0616(5) 0.051(3) Uani 1 1 d . . . H13A H 0.1747 0.7092 0.0431 0.062 Uiso 1 1 calc R . . C14A C 0.3159(9) 0.7234(5) 0.0432(6) 0.053(3) Uani 1 1 d . . . H14A H 0.3119 0.7517 0.0104 0.064 Uiso 1 1 calc R . . C15A C 0.4007(7) 0.7088(5) 0.0721(5) 0.041(2) Uani 1 1 d . . . H15A H 0.4558 0.7293 0.0608 0.049 Uiso 1 1 calc R . . C16A C 0.4079(7) 0.6642(5) 0.1181(5) 0.040(2) Uani 1 1 d . . . H16A H 0.4675 0.6538 0.1377 0.048 Uiso 1 1 calc R . . C21A C 0.4224(8) 0.4678(6) 0.1086(6) 0.053(3) Uani 1 1 d . . . C22A C 0.5116(8) 0.4939(6) 0.1472(7) 0.063(4) Uani 1 1 d . . . H22A H 0.5183 0.5231 0.1887 0.076 Uiso 1 1 calc R . . C23A C 0.5906(10) 0.4789(6) 0.1274(9) 0.085(5) Uani 1 1 d . . . H23A H 0.6513 0.4972 0.1549 0.102 Uiso 1 1 calc R . . C24A C 0.5814(11) 0.4371(7) 0.0673(9) 0.078(5) Uani 1 1 d . . . H24A H 0.6355 0.4256 0.0531 0.093 Uiso 1 1 calc R . . C25A C 0.4949(14) 0.4125(9) 0.0288(8) 0.095(5) Uani 1 1 d . . . H25A H 0.4889 0.3855 -0.0133 0.115 Uiso 1 1 calc R . . C26A C 0.4147(11) 0.4256(7) 0.0491(6) 0.072(4) Uani 1 1 d . . . H26A H 0.3543 0.4054 0.0218 0.086 Uiso 1 1 calc R . . C31A C 0.3145(8) 0.4179(6) 0.1940(6) 0.052(3) Uani 1 1 d . . . C32A C 0.2570(10) 0.4292(7) 0.2351(6) 0.068(4) Uani 1 1 d . . . H32A H 0.2202 0.4693 0.2342 0.082 Uiso 1 1 calc R . . C33A C 0.2533(11) 0.3805(9) 0.2787(7) 0.089(5) Uani 1 1 d . . . H33A H 0.2146 0.3880 0.3079 0.106 Uiso 1 1 calc R . . C34A C 0.3059(13) 0.3224(10) 0.2788(8) 0.096(6) Uani 1 1 d . . . H34A H 0.3035 0.2893 0.3079 0.115 Uiso 1 1 calc R . . C35A C 0.3611(9) 0.3122(7) 0.2376(8) 0.081(5) Uani 1 1 d . . . H35A H 0.3966 0.2713 0.2383 0.097 Uiso 1 1 calc R . . C36A C 0.3680(8) 0.3595(7) 0.1940(6) 0.065(4) Uani 1 1 d . . . H36A H 0.4077 0.3518 0.1656 0.079 Uiso 1 1 calc R . . C41A C 0.2175(8) 0.4601(5) 0.0755(5) 0.045(3) Uani 1 1 d . . . C42A C 0.1375(8) 0.4141(5) 0.0788(5) 0.047(3) Uani 1 1 d . . . H42A H 0.1374 0.3920 0.1149 0.057 Uiso 1 1 calc R . . C43A C 0.0562(8) 0.3994(6) 0.0295(6) 0.053(3) Uani 1 1 d . . . H43A H 0.0013 0.3675 0.0324 0.064 Uiso 1 1 calc R . . C44A C 0.0556(9) 0.4305(6) -0.0225(5) 0.051(3) Uani 1 1 d . . . H44A H 0.0005 0.4201 -0.0560 0.061 Uiso 1 1 calc R . . C45A C 0.1358(9) 0.4777(6) -0.0267(5) 0.050(3) Uani 1 1 d . . . H45A H 0.1352 0.5000 -0.0627 0.060 Uiso 1 1 calc R . . C46A C 0.2162(7) 0.4919(5) 0.0216(5) 0.041(2) Uani 1 1 d . . . H46A H 0.2711 0.5234 0.0183 0.049 Uiso 1 1 calc R . . P1B P 0.29878(15) 0.01903(11) 0.06827(10) 0.0223(5) Uani 1 1 d . . . C10B C 0.3881(5) 0.0425(5) 0.0268(4) 0.0263(18) Uani 1 1 d . . . H10E H 0.4124 -0.0052 0.0127 0.032 Uiso 1 1 calc R . . H10F H 0.3584 0.0600 -0.0115 0.032 Uiso 1 1 calc R . . C11B C 0.4707(6) 0.1040(5) 0.0649(4) 0.0279(19) Uani 1 1 d . . . C12B C 0.5467(6) 0.0844(5) 0.1054(4) 0.033(2) Uani 1 1 d . . . H12B H 0.5455 0.0319 0.1086 0.040 Uiso 1 1 calc R . . C13B C 0.6226(6) 0.1380(6) 0.1406(4) 0.039(2) Uani 1 1 d . . . H13B H 0.6725 0.1237 0.1687 0.047 Uiso 1 1 calc R . . C14B C 0.6242(7) 0.2130(6) 0.1341(5) 0.047(3) Uani 1 1 d . . . H14B H 0.6763 0.2512 0.1578 0.056 Uiso 1 1 calc R . . C15B C 0.5521(7) 0.2341(6) 0.0939(5) 0.049(3) Uani 1 1 d . . . H15B H 0.5551 0.2864 0.0899 0.059 Uiso 1 1 calc R . . C16B C 0.4755(6) 0.1802(5) 0.0594(4) 0.032(2) Uani 1 1 d . . . H16B H 0.4258 0.1954 0.0317 0.038 Uiso 1 1 calc R . . C21B C 0.2461(5) 0.1021(4) 0.0911(4) 0.0231(17) Uani 1 1 d . . . C22B C 0.2337(6) 0.1566(5) 0.0531(4) 0.0265(19) Uani 1 1 d . . . H22B H 0.2542 0.1507 0.0148 0.032 Uiso 1 1 calc R . . C23B C 0.1922(6) 0.2183(5) 0.0710(4) 0.030(2) Uani 1 1 d . . . H23B H 0.1847 0.2557 0.0454 0.036 Uiso 1 1 calc R . . C24B C 0.1615(6) 0.2266(5) 0.1252(4) 0.031(2) Uani 1 1 d . . . H24B H 0.1339 0.2704 0.1375 0.037 Uiso 1 1 calc R . . C25B C 0.1699(7) 0.1716(5) 0.1631(4) 0.036(2) Uani 1 1 d . . . H25B H 0.1463 0.1770 0.2001 0.043 Uiso 1 1 calc R . . C26B C 0.2126(6) 0.1098(5) 0.1463(4) 0.030(2) Uani 1 1 d . . . H26B H 0.2194 0.0724 0.1720 0.036 Uiso 1 1 calc R . . C31B C 0.2108(6) -0.0568(4) 0.0152(4) 0.0235(18) Uani 1 1 d . . . C32B C 0.2389(6) -0.1130(5) -0.0260(4) 0.030(2) Uani 1 1 d . . . H32B H 0.3024 -0.1090 -0.0293 0.035 Uiso 1 1 calc R . . C33B C 0.1709(6) -0.1751(5) -0.0621(4) 0.030(2) Uani 1 1 d . . . H33B H 0.1881 -0.2146 -0.0900 0.036 Uiso 1 1 calc R . . C34B C 0.0803(6) -0.1793(5) -0.0574(4) 0.032(2) Uani 1 1 d . . . H34B H 0.0353 -0.2223 -0.0823 0.038 Uiso 1 1 calc R . . C35B C 0.0509(6) -0.1229(5) -0.0175(4) 0.032(2) Uani 1 1 d . . . H35B H -0.0131 -0.1268 -0.0154 0.038 Uiso 1 1 calc R . . C36B C 0.1171(6) -0.0615(5) 0.0187(4) 0.0289(19) Uani 1 1 d . . . H36B H 0.0989 -0.0221 0.0461 0.035 Uiso 1 1 calc R . . C41B C 0.3487(5) -0.0160(5) 0.1375(4) 0.0224(17) Uani 1 1 d . . . C42B C 0.3320(5) -0.0948(5) 0.1374(4) 0.0249(18) Uani 1 1 d . . . H42B H 0.2947 -0.1302 0.1009 0.030 Uiso 1 1 calc R . . C43B C 0.3697(6) -0.1206(6) 0.1903(5) 0.035(2) Uani 1 1 d . . . H43B H 0.3589 -0.1742 0.1901 0.043 Uiso 1 1 calc R . . C44B C 0.4227(7) -0.0705(6) 0.2434(5) 0.043(3) Uani 1 1 d . . . H44B H 0.4477 -0.0889 0.2802 0.052 Uiso 1 1 calc R . . C45B C 0.4400(7) 0.0084(6) 0.2433(4) 0.045(3) Uani 1 1 d . . . H45B H 0.4782 0.0435 0.2798 0.054 Uiso 1 1 calc R . . C46B C 0.4023(7) 0.0350(6) 0.1910(4) 0.038(2) Uani 1 1 d . . . H46B H 0.4131 0.0888 0.1915 0.045 Uiso 1 1 calc R . . O09W O -0.1944(5) -0.6092(5) 0.1234(4) 0.069(2) Uani 1 1 d . . . O10W O 0.3341(7) -0.2445(5) 0.2948(5) 0.087(3) Uani 1 1 d . . . O11W O -0.0009(6) -0.6337(5) 0.1675(5) 0.084(3) Uani 1 1 d . . . O12W O 0.0025(8) -0.7374(5) 0.2488(5) 0.099(3) Uani 1 1 d . . . O13W O -0.4562(8) 0.2082(7) 0.2811(7) 0.135(5) Uani 1 1 d . . . O14W O 0.3081(11) -0.4173(8) 0.3798(6) 0.154(5) Uani 1 1 d . . . O15W O 0.4444(9) 0.1898(8) 0.3694(7) 0.142(5) Uani 1 1 d . . . O16W O 0.1292(10) 0.2347(6) 0.3542(5) 0.122(4) Uani 1 1 d . . . O17W O -0.2452(8) -0.6046(7) 0.2385(7) 0.128(4) Uani 1 1 d . . . O18W O -0.1627(10) 0.2863(8) 0.2899(8) 0.164(6) Uani 1 1 d . . . O19W O 0.0028(13) 0.1846(11) 0.4267(8) 0.118(6) Uiso 0.67 1 d P . . O20W O 0.4688(16) 0.3366(13) 0.4269(10) 0.151(8) Uiso 0.67 1 d P . . O21W O -0.1659(12) -0.4585(10) 0.2870(8) 0.109(5) Uiso 0.67 1 d P . . O22W O 0.3733(17) -0.3050(14) 0.4848(11) 0.118(8) Uiso 0.50 1 d P . . O23W O 0.119(2) 0.1003(16) 0.4819(13) 0.140(9) Uiso 0.50 1 d P . . O24W O 0.2024(16) 0.3834(13) 0.6052(10) 0.104(7) Uiso 0.50 1 d P . . O25W O 0.3183(19) 0.2406(16) 0.5240(13) 0.135(9) Uiso 0.50 1 d P . . O26W O -0.263(2) 0.2870(17) 0.4456(13) 0.145(10) Uiso 0.50 1 d P . . O27W O 0.2681(19) 0.3397(16) 0.4481(12) 0.135(9) Uiso 0.50 1 d P . . O28W O 0.465(2) -0.4532(17) 0.3491(13) 0.145(10) Uiso 0.50 1 d P . . O29W O 0.028(2) 0.328(2) 0.5067(16) 0.114(11) Uiso 0.33 1 d P . . O30W O 0.088(4) 0.030(3) 0.565(2) 0.126(17) Uiso 0.25 1 d P . . O31W O -0.4152(12) 0.3528(10) 0.2522(9) 0.130(6) Uiso 0.75 1 d P E 1 O32W O 0.2307(18) -0.5145(15) 0.4467(12) 0.124(8) Uiso 0.50 1 d P F 1 O33W O 0.2727(19) -0.4656(16) 0.5760(12) 0.131(9) Uiso 0.50 1 d P G 1 O34W O -0.4440(15) 0.4281(13) 0.3596(10) 0.103(7) Uiso 0.50 1 d P H 1 O35W O 0.2244(18) 0.0615(15) 0.5881(12) 0.124(8) Uiso 0.50 1 d P I 1 O36W O -0.070(4) 0.391(3) 0.484(3) 0.15(2) Uiso 0.25 1 d P J 1 O37W O 0.2371(13) -0.5379(11) 0.5234(9) 0.137(6) Uiso 0.75 1 d P K 2 O38W O -0.099(3) 0.404(2) 0.4005(17) 0.193(14) Uiso 0.50 1 d P L 2 O39W O 0.339(2) 0.0811(17) 0.5959(14) 0.146(10) Uiso 0.50 1 d P M 2 O40W O -0.397(2) 0.380(2) 0.3071(17) 0.105(10) Uiso 0.33 1 d P N 2 O41W O 0.565(3) 0.186(2) 0.6033(17) 0.112(11) Uiso 0.33 1 d P O 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 0.0471(6) 0.0577(7) 0.0264(5) 0.0088(5) 0.0104(4) 0.0111(5) O1 0.031(3) 0.031(3) 0.041(4) 0.007(3) 0.013(3) 0.005(3) C11 0.039(5) 0.028(5) 0.034(5) 0.015(4) 0.021(4) 0.011(4) C12 0.043(6) 0.025(5) 0.044(5) 0.019(4) 0.026(5) 0.014(4) C13 0.033(5) 0.040(6) 0.068(7) 0.033(5) 0.023(5) 0.019(5) C14 0.036(6) 0.041(6) 0.055(6) 0.031(5) 0.014(5) 0.011(5) C15 0.039(6) 0.027(5) 0.036(5) 0.007(4) 0.015(4) -0.008(4) C16 0.043(6) 0.031(5) 0.044(6) 0.017(4) 0.029(5) 0.001(4) S1 0.0494(18) 0.0547(18) 0.069(2) 0.0189(15) -0.0045(15) -0.0084(15) C10 0.028(5) 0.028(5) 0.063(6) 0.020(4) 0.033(5) 0.010(4) O2 0.057(4) 0.028(3) 0.042(4) 0.009(3) 0.020(3) 0.004(3) C21 0.052(6) 0.023(5) 0.040(5) 0.006(4) 0.028(5) 0.013(4) C22 0.047(6) 0.021(5) 0.052(6) 0.006(4) 0.028(5) 0.009(4) C23 0.063(7) 0.021(5) 0.072(7) 0.014(5) 0.050(6) 0.014(5) C24 0.054(7) 0.036(6) 0.072(7) 0.026(5) 0.034(6) 0.029(5) C25 0.032(5) 0.031(5) 0.065(7) 0.015(5) 0.028(5) 0.018(4) C26 0.033(5) 0.023(5) 0.066(7) 0.013(4) 0.034(5) 0.010(4) S2 0.075(2) 0.0528(19) 0.136(3) 0.060(2) 0.040(2) 0.0275(18) C20 0.058(7) 0.023(5) 0.052(6) 0.006(4) 0.028(5) -0.001(5) O3 0.051(4) 0.036(4) 0.038(4) 0.007(3) 0.020(3) -0.005(3) C31 0.034(5) 0.028(5) 0.036(5) -0.003(4) 0.003(4) -0.010(4) C32 0.020(4) 0.031(5) 0.042(5) 0.008(4) 0.005(4) 0.002(4) C33 0.029(5) 0.022(4) 0.045(5) 0.004(4) 0.015(4) -0.001(4) C34 0.022(5) 0.032(5) 0.042(5) 0.007(4) 0.012(4) 0.000(4) C35 0.024(5) 0.024(5) 0.045(5) 0.008(4) 0.006(4) -0.004(4) C36 0.026(5) 0.029(5) 0.041(5) 0.003(4) 0.010(4) -0.007(4) S3 0.0535(17) 0.0478(16) 0.0485(15) 0.0210(13) 0.0255(13) 0.0123(13) C30 0.020(4) 0.026(5) 0.050(6) 0.012(4) 0.013(4) 0.010(4) O4 0.037(4) 0.025(3) 0.031(3) 0.005(3) 0.004(3) -0.005(3) C41 0.028(5) 0.025(4) 0.033(5) 0.016(4) 0.007(4) 0.009(4) C42 0.038(5) 0.030(5) 0.031(5) 0.017(4) 0.011(4) 0.008(4) C43 0.025(5) 0.024(5) 0.044(5) 0.011(4) 0.005(4) 0.006(4) C44 0.035(5) 0.033(5) 0.036(5) 0.006(4) 0.006(4) 0.011(4) C45 0.028(5) 0.035(5) 0.044(5) 0.018(4) 0.015(4) 0.012(4) C46 0.022(5) 0.031(5) 0.041(5) 0.016(4) 0.005(4) 0.010(4) S4 0.0499(18) 0.065(2) 0.0426(16) -0.0018(13) 0.0206(14) 0.0046(15) O41 0.077(6) 0.108(7) 0.054(5) -0.005(5) 0.040(5) 0.002(5) O42 0.066(6) 0.149(10) 0.043(5) -0.006(5) 0.009(4) 0.016(6) O43 0.134(9) 0.053(5) 0.098(7) 0.007(5) 0.066(7) 0.022(6) C40 0.026(5) 0.019(4) 0.039(5) 0.011(4) 0.016(4) 0.006(4) P1A 0.0424(16) 0.0202(12) 0.0642(18) 0.0106(12) 0.0187(13) 0.0025(11) C10A 0.052(6) 0.019(5) 0.060(7) 0.001(4) 0.024(5) 0.009(4) C11A 0.048(6) 0.014(4) 0.049(6) -0.007(4) 0.016(5) -0.002(4) C12A 0.038(6) 0.026(5) 0.064(7) -0.001(5) 0.018(5) 0.004(4) C13A 0.057(7) 0.024(5) 0.065(7) -0.004(5) -0.002(6) 0.026(5) C14A 0.074(9) 0.017(5) 0.067(8) -0.001(5) 0.016(7) 0.014(5) C15A 0.033(6) 0.012(4) 0.074(7) 0.000(4) 0.009(5) 0.004(4) C16A 0.039(6) 0.011(4) 0.062(7) 0.000(4) 0.004(5) 0.003(4) C21A 0.054(7) 0.027(5) 0.092(9) 0.026(6) 0.040(7) 0.002(5) C22A 0.044(7) 0.020(5) 0.130(11) 0.009(6) 0.047(7) -0.012(5) C23A 0.086(10) 0.011(5) 0.174(16) 0.023(7) 0.069(11) -0.003(6) C24A 0.084(11) 0.036(7) 0.152(15) 0.046(9) 0.079(11) 0.030(7) C25A 0.141(16) 0.088(11) 0.091(11) 0.028(9) 0.058(12) 0.082(12) C26A 0.107(11) 0.058(8) 0.070(8) 0.017(6) 0.035(8) 0.060(8) C31A 0.042(6) 0.045(6) 0.071(8) 0.029(6) 0.011(6) -0.012(5) C32A 0.081(10) 0.051(7) 0.067(8) 0.019(6) 0.012(7) -0.008(7) C33A 0.091(11) 0.092(11) 0.072(9) 0.031(9) 0.019(8) -0.045(10) C34A 0.090(13) 0.083(12) 0.109(13) 0.060(10) -0.002(10) -0.020(10) C35A 0.050(8) 0.048(8) 0.138(14) 0.050(9) -0.011(9) -0.009(6) C36A 0.034(6) 0.050(7) 0.105(10) 0.040(7) -0.006(6) -0.014(5) C41A 0.060(7) 0.024(5) 0.061(7) 0.017(5) 0.024(6) 0.022(5) C42A 0.059(7) 0.011(4) 0.072(7) 0.012(4) 0.011(6) 0.006(4) C43A 0.050(7) 0.029(6) 0.075(8) 0.013(5) 0.001(6) 0.010(5) C44A 0.063(8) 0.030(6) 0.059(7) 0.000(5) 0.008(6) 0.025(6) C45A 0.083(9) 0.032(6) 0.045(6) 0.006(5) 0.022(6) 0.037(6) C46A 0.044(6) 0.029(5) 0.053(6) 0.000(4) 0.020(5) 0.013(5) P1B 0.0215(11) 0.0147(10) 0.0300(11) 0.0066(8) 0.0070(9) -0.0032(8) C10B 0.020(4) 0.028(5) 0.034(5) 0.013(4) 0.011(4) -0.002(4) C11B 0.024(5) 0.028(5) 0.035(5) 0.002(4) 0.018(4) 0.002(4) C12B 0.031(5) 0.028(5) 0.047(6) 0.015(4) 0.012(4) 0.012(4) C13B 0.026(5) 0.044(6) 0.040(5) 0.016(5) -0.003(4) -0.011(4) C14B 0.040(6) 0.034(6) 0.052(6) 0.000(5) 0.005(5) -0.022(5) C15B 0.041(6) 0.028(5) 0.080(8) 0.025(5) 0.013(6) -0.004(5) C16B 0.031(5) 0.023(4) 0.050(6) 0.021(4) 0.014(4) 0.009(4) C21B 0.019(4) 0.012(4) 0.036(5) -0.001(3) 0.009(4) -0.002(3) C22B 0.020(4) 0.026(4) 0.027(4) 0.006(4) -0.003(3) -0.008(4) C23B 0.032(5) 0.019(4) 0.039(5) 0.011(4) 0.008(4) 0.002(4) C24B 0.027(5) 0.012(4) 0.051(6) 0.002(4) 0.011(4) -0.002(4) C25B 0.043(6) 0.014(4) 0.046(6) -0.004(4) 0.019(5) -0.008(4) C26B 0.037(5) 0.018(4) 0.036(5) 0.008(4) 0.013(4) -0.007(4) C31B 0.023(4) 0.014(4) 0.029(4) 0.004(3) 0.003(4) -0.005(3) C32B 0.023(5) 0.024(4) 0.048(5) 0.013(4) 0.016(4) 0.004(4) C33B 0.037(5) 0.014(4) 0.039(5) 0.009(4) 0.005(4) 0.008(4) C34B 0.037(5) 0.017(4) 0.038(5) 0.012(4) 0.003(4) -0.004(4) C35B 0.024(5) 0.031(5) 0.037(5) 0.009(4) 0.010(4) -0.012(4) C36B 0.030(5) 0.027(5) 0.031(5) 0.010(4) 0.008(4) 0.005(4) C41B 0.016(4) 0.026(4) 0.030(4) 0.015(4) 0.007(3) 0.005(3) C42B 0.018(4) 0.027(4) 0.030(5) 0.009(4) 0.008(4) 0.000(3) C43B 0.035(5) 0.039(5) 0.050(6) 0.027(5) 0.024(5) 0.023(5) C44B 0.043(6) 0.055(7) 0.049(6) 0.027(5) 0.022(5) 0.029(5) C45B 0.043(6) 0.057(7) 0.028(5) 0.000(5) 0.008(4) 0.001(5) C46B 0.043(6) 0.036(5) 0.032(5) 0.012(4) 0.006(4) -0.007(4) O09W 0.040(5) 0.060(5) 0.098(6) 0.028(5) -0.004(4) -0.011(4) O10W 0.094(7) 0.072(6) 0.094(7) 0.020(5) 0.021(6) 0.005(5) O11W 0.078(6) 0.069(6) 0.110(8) 0.015(5) 0.046(6) 0.000(5) O12W 0.108(8) 0.054(6) 0.150(10) 0.032(6) 0.055(7) 0.009(5) O13W 0.082(8) 0.127(10) 0.208(14) 0.082(10) 0.027(8) 0.009(7) O14W 0.205(15) 0.130(11) 0.117(10) 0.044(9) 0.007(10) 0.013(10) O15W 0.100(9) 0.137(11) 0.160(12) 0.003(9) 0.018(8) -0.029(8) O16W 0.171(12) 0.090(8) 0.101(8) 0.021(7) 0.031(8) 0.012(8) O17W 0.088(8) 0.130(10) 0.174(12) 0.059(9) 0.042(8) -0.006(7) O18W 0.140(12) 0.119(11) 0.278(19) 0.111(12) 0.089(12) 0.029(9) _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 O03W 1.27(3) 2_656 ? Gd1 O06W 1.743(18) 2_656 ? Gd1 O04W 2.31(2) 2_656 ? Gd1 Gd1 2.339(2) 2_656 ? Gd1 O03W 2.35(2) . ? Gd1 O05W 2.399(16) . ? Gd1 O04W 2.41(2) . ? Gd1 O06W 2.428(18) . ? Gd1 O08W 2.429(17) . ? Gd1 O02W 2.445(17) . ? Gd1 O07W 2.454(15) . ? Gd1 O01W 2.465(13) . ? O02W O06W 1.70(2) 2_656 ? O03W Gd1 1.27(3) 2_656 ? O03W O07W 1.59(3) 2_656 ? O03W O06W 1.77(3) 2_656 ? O04W O05W 1.11(2) 2_656 ? O04W Gd1 2.31(2) 2_656 ? O05W O04W 1.11(2) 2_656 ? O06W O02W 1.70(2) 2_656 ? O06W Gd1 1.743(18) 2_656 ? O06W O03W 1.77(3) 2_656 ? O07W O03W 1.59(3) 2_656 ? O1 C11 1.323(10) . ? O1 H1 0.8500 . ? C11 C12 1.378(12) . ? C11 C16 1.453(12) . ? C12 C13 1.401(14) . ? C12 C10 1.535(12) . ? C13 C14 1.364(13) . ? C13 H13 0.9500 . ? C14 C15 1.389(12) . ? C14 S1 1.741(11) . ? C15 C16 1.373(13) . ? C15 H15 0.9500 . ? C16 C40 1.523(12) . ? S1 O11' 1.395(9) . ? S1 O13 1.411(8) . ? S1 O12 1.412(8) . ? S1 O13' 1.434(9) . ? S1 O12' 1.437(9) . ? S1 O11 1.443(8) . ? C10 C26 1.526(11) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? O2 C21 1.341(11) . ? O2 H2 0.8500 . ? C21 C26 1.377(13) . ? C21 C22 1.436(12) . ? C22 C23 1.388(14) . ? C22 C20 1.481(14) . ? C23 C24 1.399(14) . ? C23 H23 0.9500 . ? C24 C25 1.378(12) . ? C24 S2 1.750(10) . ? C25 C26 1.376(13) . ? C25 H25 0.9500 . ? S2 O22 1.389(8) . ? S2 O21' 1.400(8) . ? S2 O21 1.411(8) . ? S2 O22' 1.417(8) . ? S2 O23' 1.464(9) . ? S2 O23 1.482(8) . ? C20 C36 1.518(13) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? O3 C31 1.352(11) . ? O3 H3 0.8500 . ? C31 C32 1.376(13) . ? C31 C36 1.434(13) . ? C32 C33 1.363(12) . ? C32 C30 1.530(11) . ? C33 C34 1.393(12) . ? C33 H33 0.9500 . ? C34 C35 1.369(12) . ? C34 S3 1.755(9) . ? C35 C36 1.386(12) . ? C35 H35 0.9500 . ? S3 O31 1.395(8) . ? S3 O33 1.395(8) . ? S3 O31' 1.396(9) . ? S3 O32' 1.405(9) . ? S3 O33' 1.409(9) . ? S3 O32 1.418(8) . ? C30 C46 1.502(12) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? O4 C41 1.354(10) . ? O4 H4 0.8500 . ? C41 C46 1.377(11) . ? C41 C42 1.437(12) . ? C42 C43 1.366(12) . ? C42 C40 1.505(11) . ? C43 C44 1.375(12) . ? C43 H43 0.9500 . ? C44 C45 1.369(13) . ? C44 S4 1.770(9) . ? C45 C46 1.419(12) . ? C45 H45 0.9500 . ? S4 O42 1.392(9) . ? S4 O41 1.407(9) . ? S4 O43 1.465(9) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C1 N1 1.39(2) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? N1 C4 1.328(11) . ? N1 C2 1.328(11) . ? C2 N2 1.328(11) . ? C2 H2A 0.9500 . ? N2 C3 1.328(11) . ? N2 C5 1.45(4) . ? C3 C4 1.328(11) . ? C3 H3A 0.9500 . ? C4 H4A 0.9500 . ? C5 C6 1.40(4) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? P1A C41A 1.787(11) . ? P1A C21A 1.791(11) . ? P1A C31A 1.814(10) . ? P1A C10A 1.816(9) . ? C10A C11A 1.507(13) . ? C10A H10C 0.9900 . ? C10A H10D 0.9900 . ? C11A C12A 1.375(14) . ? C11A C16A 1.382(13) . ? C12A C13A 1.395(14) . ? C12A H12A 0.9500 . ? C13A C14A 1.410(16) . ? C13A H13A 0.9500 . ? C14A C15A 1.357(14) . ? C14A H14A 0.9500 . ? C15A C16A 1.393(13) . ? C15A H15A 0.9500 . ? C16A H16A 0.9500 . ? C21A C26A 1.372(16) . ? C21A C22A 1.381(16) . ? C22A C23A 1.370(16) . ? C22A H22A 0.9500 . ? C23A C24A 1.37(2) . ? C23A H23A 0.9500 . ? C24A C25A 1.35(2) . ? C24A H24A 0.9500 . ? C25A C26A 1.384(19) . ? C25A H25A 0.9500 . ? C26A H26A 0.9500 . ? C31A C32A 1.374(17) . ? C31A C36A 1.384(16) . ? C32A C33A 1.412(17) . ? C32A H32A 0.9500 . ? C33A C34A 1.37(2) . ? C33A H33A 0.9500 . ? C34A C35A 1.35(2) . ? C34A H34A 0.9500 . ? C35A C36A 1.399(17) . ? C35A H35A 0.9500 . ? C36A H36A 0.9500 . ? C41A C42A 1.374(14) . ? C41A C46A 1.404(13) . ? C42A C43A 1.401(14) . ? C42A H42A 0.9500 . ? C43A C44A 1.362(15) . ? C43A H43A 0.9500 . ? C44A C45A 1.393(16) . ? C44A H44A 0.9500 . ? C45A C46A 1.379(14) . ? C45A H45A 0.9500 . ? C46A H46A 0.9500 . ? P1B C21B 1.802(8) . ? P1B C31B 1.802(8) . ? P1B C41B 1.802(8) . ? P1B C10B 1.805(8) . ? C10B C11B 1.518(11) . ? C10B H10E 0.9900 . ? C10B H10F 0.9900 . ? C11B C16B 1.381(11) . ? C11B C12B 1.402(12) . ? C12B C13B 1.370(12) . ? C12B H12B 0.9500 . ? C13B C14B 1.370(13) . ? C13B H13B 0.9500 . ? C14B C15B 1.370(14) . ? C14B H14B 0.9500 . ? C15B C16B 1.375(13) . ? C15B H15B 0.9500 . ? C16B H16B 0.9500 . ? C21B C22B 1.398(11) . ? C21B C26B 1.403(11) . ? C22B C23B 1.365(12) . ? C22B H22B 0.9500 . ? C23B C24B 1.360(12) . ? C23B H23B 0.9500 . ? C24B C25B 1.398(12) . ? C24B H24B 0.9500 . ? C25B C26B 1.371(12) . ? C25B H25B 0.9500 . ? C26B H26B 0.9500 . ? C31B C36B 1.393(11) . ? C31B C32B 1.396(11) . ? C32B C33B 1.394(12) . ? C32B H32B 0.9500 . ? C33B C34B 1.355(12) . ? C33B H33B 0.9500 . ? C34B C35B 1.393(12) . ? C34B H34B 0.9500 . ? C35B C36B 1.374(12) . ? C35B H35B 0.9500 . ? C36B H36B 0.9500 . ? C41B C46B 1.378(12) . ? C41B C42B 1.397(11) . ? C42B C43B 1.366(11) . ? C42B H42B 0.9500 . ? C43B C44B 1.363(14) . ? C43B H43B 0.9500 . ? C44B C45B 1.398(14) . ? C44B H44B 0.9500 . ? C45B C46B 1.364(13) . ? C45B H45B 0.9500 . ? C46B H46B 0.9500 . ? 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 O03W Gd1 O06W 129.4(13) 2_656 2_656 ? O03W Gd1 O04W 101.1(12) 2_656 2_656 ? O06W Gd1 O04W 95.3(8) 2_656 2_656 ? O03W Gd1 Gd1 74.8(11) 2_656 2_656 ? O06W Gd1 Gd1 71.3(6) 2_656 2_656 ? O04W Gd1 Gd1 62.4(5) 2_656 2_656 ? O03W Gd1 O03W 106.2(11) 2_656 . ? O06W Gd1 O03W 48.6(8) 2_656 . ? O04W Gd1 O03W 55.6(8) 2_656 . ? Gd1 Gd1 O03W 31.4(6) 2_656 . ? O03W Gd1 O05W 108.9(12) 2_656 . ? O06W Gd1 O05W 107.3(7) 2_656 . ? O04W Gd1 O05W 27.2(5) 2_656 . ? Gd1 Gd1 O05W 89.6(4) 2_656 . ? O03W Gd1 O05W 79.5(7) . . ? O03W Gd1 O04W 64.0(12) 2_656 . ? O06W Gd1 O04W 66.5(8) 2_656 . ? O04W Gd1 O04W 120.7(5) 2_656 . ? Gd1 Gd1 O04W 58.3(5) 2_656 . ? O03W Gd1 O04W 73.4(8) . . ? O05W Gd1 O04W 147.8(6) . . ? O03W Gd1 O06W 44.9(12) 2_656 . ? O06W Gd1 O06W 114.2(6) 2_656 . ? O04W Gd1 O06W 59.2(7) 2_656 . ? Gd1 Gd1 O06W 42.8(4) 2_656 . ? O03W Gd1 O06W 69.7(7) . . ? O05W Gd1 O06W 77.3(6) . . ? O04W Gd1 O06W 77.3(6) . . ? O03W Gd1 O08W 107.4(12) 2_656 . ? O06W Gd1 O08W 116.7(7) 2_656 . ? O04W Gd1 O08W 99.2(7) 2_656 . ? Gd1 Gd1 O08W 161.3(4) 2_656 . ? O03W Gd1 O08W 141.4(7) . . ? O05W Gd1 O08W 72.0(6) . . ? O04W Gd1 O08W 139.9(6) . . ? O06W Gd1 O08W 126.1(6) . . ? O03W Gd1 O02W 165.2(12) 2_656 . ? O06W Gd1 O02W 44.0(7) 2_656 . ? O04W Gd1 O02W 93.1(6) 2_656 . ? Gd1 Gd1 O02W 109.0(4) 2_656 . ? O03W Gd1 O02W 78.5(7) . . ? O05W Gd1 O02W 85.6(5) . . ? O04W Gd1 O02W 105.3(6) . . ? O06W Gd1 O02W 146.0(6) . . ? O08W Gd1 O02W 73.8(6) . . ? O03W Gd1 O07W 35.1(11) 2_656 . ? O06W Gd1 O07W 152.4(7) 2_656 . ? O04W Gd1 O07W 109.4(6) 2_656 . ? Gd1 Gd1 O07W 108.8(4) 2_656 . ? O03W Gd1 O07W 139.7(7) . . ? O05W Gd1 O07W 100.3(5) . . ? O04W Gd1 O07W 89.7(6) . . ? O06W Gd1 O07W 71.0(5) . . ? O08W Gd1 O07W 72.4(5) . . ? O02W Gd1 O07W 141.8(5) . . ? O03W Gd1 O01W 92.4(11) 2_656 . ? O06W Gd1 O01W 79.1(7) 2_656 . ? O04W Gd1 O01W 165.9(6) 2_656 . ? Gd1 Gd1 O01W 126.3(3) 2_656 . ? O03W Gd1 O01W 124.5(7) . . ? O05W Gd1 O01W 142.6(5) . . ? O04W Gd1 O01W 69.1(6) . . ? O06W Gd1 O01W 134.9(5) . . ? O08W Gd1 O01W 72.4(5) . . ? O02W Gd1 O01W 73.8(5) . . ? O07W Gd1 O01W 79.4(5) . . ? O06W O02W Gd1 45.5(7) 2_656 . ? Gd1 O03W O07W 117.7(18) 2_656 2_656 ? Gd1 O03W O06W 104.7(16) 2_656 2_656 ? O07W O03W O06W 114.7(17) 2_656 2_656 ? Gd1 O03W Gd1 73.8(11) 2_656 . ? O07W O03W Gd1 162.1(16) 2_656 . ? O06W O03W Gd1 47.5(8) 2_656 . ? O05W O04W Gd1 80.6(14) 2_656 2_656 ? O05W O04W Gd1 139.7(17) 2_656 . ? Gd1 O04W Gd1 59.3(5) 2_656 . ? O04W O05W Gd1 72.2(13) 2_656 . ? O02W O06W Gd1 90.5(10) 2_656 2_656 ? O02W O06W O03W 122.0(14) 2_656 2_656 ? Gd1 O06W O03W 83.9(11) 2_656 2_656 ? O02W O06W Gd1 140.7(11) 2_656 . ? Gd1 O06W Gd1 65.8(6) 2_656 . ? O03W O06W Gd1 30.4(9) 2_656 . ? O03W O07W Gd1 27.3(9) 2_656 . ? C11 O1 H1 109.5 . . ? O1 C11 C12 121.4(8) . . ? O1 C11 C16 120.4(8) . . ? C12 C11 C16 118.1(9) . . ? C11 C12 C13 121.1(8) . . ? C11 C12 C10 120.4(9) . . ? C13 C12 C10 118.5(8) . . ? C14 C13 C12 120.9(8) . . ? C14 C13 H13 119.6 . . ? C12 C13 H13 119.6 . . ? C13 C14 C15 118.9(9) . . ? C13 C14 S1 122.7(7) . . ? C15 C14 S1 118.4(7) . . ? C16 C15 C14 122.6(9) . . ? C16 C15 H15 118.7 . . ? C14 C15 H15 118.7 . . ? C15 C16 C11 118.2(9) . . ? C15 C16 C40 122.1(8) . . ? C11 C16 C40 119.5(8) . . ? O11' S1 O13 77.9(8) . . ? O11' S1 O12 135.7(8) . . ? O13 S1 O12 114.0(5) . . ? O11' S1 O13' 113.2(6) . . ? O13 S1 O13' 37.6(8) . . ? O12 S1 O13' 79.5(8) . . ? O11' S1 O12' 113.0(6) . . ? O13 S1 O12' 139.5(8) . . ? O12 S1 O12' 31.5(8) . . ? O13' S1 O12' 110.0(6) . . ? O11' S1 O11 34.2(8) . . ? O13 S1 O11 111.0(5) . . ? O12 S1 O11 110.9(5) . . ? O13' S1 O11 141.5(8) . . ? O12' S1 O11 81.9(8) . . ? O11' S1 C14 108.9(6) . . ? O13 S1 C14 107.2(4) . . ? O12 S1 C14 107.5(4) . . ? O13' S1 C14 105.7(5) . . ? O12' S1 C14 105.4(5) . . ? O11 S1 C14 105.9(4) . . ? C26 C10 C12 113.3(7) . . ? C26 C10 H10A 108.9 . . ? C12 C10 H10A 108.9 . . ? C26 C10 H10B 108.9 . . ? C12 C10 H10B 108.9 . . ? H10A C10 H10B 107.7 . . ? C21 O2 H2 109.5 . . ? O2 C21 C26 123.3(8) . . ? O2 C21 C22 116.6(9) . . ? C26 C21 C22 119.9(9) . . ? C23 C22 C21 117.0(9) . . ? C23 C22 C20 121.6(8) . . ? C21 C22 C20 121.4(9) . . ? C22 C23 C24 122.9(9) . . ? C22 C23 H23 118.6 . . ? C24 C23 H23 118.6 . . ? C25 C24 C23 118.0(9) . . ? C25 C24 S2 122.3(7) . . ? C23 C24 S2 119.6(7) . . ? C26 C25 C24 121.4(9) . . ? C26 C25 H25 119.3 . . ? C24 C25 H25 119.3 . . ? C25 C26 C21 120.9(8) . . ? C25 C26 C10 118.4(8) . . ? C21 C26 C10 120.8(8) . . ? O22 S2 O21' 69.5(8) . . ? O22 S2 O21 117.1(5) . . ? O21' S2 O21 135.9(8) . . ? O22 S2 O22' 138.2(8) . . ? O21' S2 O22' 115.0(6) . . ? O21 S2 O22' 29.7(9) . . ? O22 S2 O23' 42.0(8) . . ? O21' S2 O23' 110.1(6) . . ? O21 S2 O23' 80.5(8) . . ? O22' S2 O23' 109.1(6) . . ? O22 S2 O23 109.9(5) . . ? O21' S2 O23 41.2(8) . . ? O21 S2 O23 108.2(5) . . ? O22' S2 O23 79.8(9) . . ? O23' S2 O23 146.1(8) . . ? O22 S2 C24 108.9(5) . . ? O21' S2 C24 109.5(6) . . ? O21 S2 C24 108.5(4) . . ? O22' S2 C24 107.9(5) . . ? O23' S2 C24 104.7(5) . . ? O23 S2 C24 103.2(4) . . ? C22 C20 C36 115.4(8) . . ? C22 C20 H20A 108.4 . . ? C36 C20 H20A 108.4 . . ? C22 C20 H20B 108.4 . . ? C36 C20 H20B 108.4 . . ? H20A C20 H20B 107.5 . . ? C31 O3 H3 109.5 . . ? O3 C31 C32 120.3(9) . . ? O3 C31 C36 119.6(8) . . ? C32 C31 C36 120.1(8) . . ? C33 C32 C31 120.3(8) . . ? C33 C32 C30 119.8(8) . . ? C31 C32 C30 119.6(8) . . ? C32 C33 C34 120.7(8) . . ? C32 C33 H33 119.7 . . ? C34 C33 H33 119.7 . . ? C35 C34 C33 119.5(8) . . ? C35 C34 S3 120.0(7) . . ? C33 C34 S3 120.4(6) . . ? C34 C35 C36 121.7(8) . . ? C34 C35 H35 119.1 . . ? C36 C35 H35 119.1 . . ? C35 C36 C31 117.5(8) . . ? C35 C36 C20 121.2(8) . . ? C31 C36 C20 121.3(8) . . ? O31 S3 O33 113.7(5) . . ? O31 S3 O31' 143.8(8) . . ? O33 S3 O31' 62.1(10) . . ? O31 S3 O32' 63.8(9) . . ? O33 S3 O32' 52.8(9) . . ? O31' S3 O32' 112.2(6) . . ? O31 S3 O33' 49.3(9) . . ? O33 S3 O33' 145.8(8) . . ? O31' S3 O33' 111.8(6) . . ? O32' S3 O33' 111.1(6) . . ? O31 S3 O32 110.8(5) . . ? O33 S3 O32 111.6(5) . . ? O31' S3 O32 51.2(10) . . ? O32' S3 O32 146.9(8) . . ? O33' S3 O32 63.7(10) . . ? O31 S3 C34 107.6(4) . . ? O33 S3 C34 107.0(4) . . ? O31' S3 C34 107.8(6) . . ? O32' S3 C34 106.9(6) . . ? O33' S3 C34 106.8(6) . . ? O32 S3 C34 105.8(4) . . ? C46 C30 C32 111.7(7) . . ? C46 C30 H30A 109.3 . . ? C32 C30 H30A 109.3 . . ? C46 C30 H30B 109.3 . . ? C32 C30 H30B 109.3 . . ? H30A C30 H30B 107.9 . . ? C41 O4 H4 109.5 . . ? O4 C41 C46 119.2(8) . . ? O4 C41 C42 118.9(7) . . ? C46 C41 C42 121.9(8) . . ? C43 C42 C41 117.0(8) . . ? C43 C42 C40 121.5(8) . . ? C41 C42 C40 121.4(8) . . ? C42 C43 C44 122.0(9) . . ? C42 C43 H43 119.0 . . ? C44 C43 H43 119.0 . . ? C45 C44 C43 121.1(9) . . ? C45 C44 S4 120.0(7) . . ? C43 C44 S4 118.9(7) . . ? C44 C45 C46 119.9(8) . . ? C44 C45 H45 120.1 . . ? C46 C45 H45 120.1 . . ? C41 C46 C45 118.1(8) . . ? C41 C46 C30 121.3(8) . . ? C45 C46 C30 120.5(8) . . ? O42 S4 O41 114.9(6) . . ? O42 S4 O43 112.4(7) . . ? O41 S4 O43 110.6(6) . . ? O42 S4 C44 106.8(5) . . ? O41 S4 C44 105.9(5) . . ? O43 S4 C44 105.5(5) . . ? C42 C40 C16 112.2(6) . . ? C42 C40 H40A 109.2 . . ? C16 C40 H40A 109.2 . . ? C42 C40 H40B 109.2 . . ? C16 C40 H40B 109.2 . . ? H40A C40 H40B 107.9 . . ? N1 C1 H1A 109.5 . . ? N1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? N1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C4 N1 C2 108.0 . . ? C4 N1 C1 131.7(13) . . ? C2 N1 C1 120.2(13) . . ? N1 C2 N2 108.0 . . ? N1 C2 H2A 126.0 . . ? N2 C2 H2A 126.0 . . ? C3 N2 C2 108.0 . . ? C3 N2 C5 123(2) . . ? C2 N2 C5 128(2) . . ? N2 C3 C4 108.0 . . ? N2 C3 H3A 126.0 . . ? C4 C3 H3A 126.0 . . ? N1 C4 C3 108.0 . . ? N1 C4 H4A 126.0 . . ? C3 C4 H4A 126.0 . . ? C6 C5 N2 120(3) . . ? C6 C5 H5A 107.4 . . ? N2 C5 H5A 107.4 . . ? C6 C5 H5B 107.4 . . ? N2 C5 H5B 107.4 . . ? H5A C5 H5B 107.0 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C41A P1A C21A 110.2(5) . . ? C41A P1A C31A 111.5(5) . . ? C21A P1A C31A 107.0(5) . . ? C41A P1A C10A 108.7(5) . . ? C21A P1A C10A 110.0(5) . . ? C31A P1A C10A 109.4(5) . . ? C11A C10A P1A 111.5(7) . . ? C11A C10A H10C 109.3 . . ? P1A C10A H10C 109.3 . . ? C11A C10A H10D 109.3 . . ? P1A C10A H10D 109.3 . . ? H10C C10A H10D 108.0 . . ? C12A C11A C16A 119.9(9) . . ? C12A C11A C10A 120.1(9) . . ? C16A C11A C10A 119.9(9) . . ? C11A C12A C13A 121.3(10) . . ? C11A C12A H12A 119.3 . . ? C13A C12A H12A 119.3 . . ? C12A C13A C14A 117.9(10) . . ? C12A C13A H13A 121.1 . . ? C14A C13A H13A 121.1 . . ? C15A C14A C13A 120.4(11) . . ? C15A C14A H14A 119.8 . . ? C13A C14A H14A 119.8 . . ? C14A C15A C16A 121.0(10) . . ? C14A C15A H15A 119.5 . . ? C16A C15A H15A 119.5 . . ? C11A C16A C15A 119.4(9) . . ? C11A C16A H16A 120.3 . . ? C15A C16A H16A 120.3 . . ? C26A C21A C22A 117.9(11) . . ? C26A C21A P1A 121.6(10) . . ? C22A C21A P1A 120.3(9) . . ? C23A C22A C21A 121.9(13) . . ? C23A C22A H22A 119.1 . . ? C21A C22A H22A 119.1 . . ? C22A C23A C24A 119.3(15) . . ? C22A C23A H23A 120.3 . . ? C24A C23A H23A 120.3 . . ? C25A C24A C23A 119.4(13) . . ? C25A C24A H24A 120.3 . . ? C23A C24A H24A 120.3 . . ? C24A C25A C26A 121.5(15) . . ? C24A C25A H25A 119.2 . . ? C26A C25A H25A 119.2 . . ? C21A C26A C25A 119.9(15) . . ? C21A C26A H26A 120.1 . . ? C25A C26A H26A 120.1 . . ? C32A C31A C36A 121.6(11) . . ? C32A C31A P1A 119.2(9) . . ? C36A C31A P1A 119.2(9) . . ? C31A C32A C33A 119.1(14) . . ? C31A C32A H32A 120.5 . . ? C33A C32A H32A 120.5 . . ? C34A C33A C32A 119.6(15) . . ? C34A C33A H33A 120.2 . . ? C32A C33A H33A 120.2 . . ? C35A C34A C33A 120.1(14) . . ? C35A C34A H34A 119.9 . . ? C33A C34A H34A 119.9 . . ? C34A C35A C36A 122.4(14) . . ? C34A C35A H35A 118.8 . . ? C36A C35A H35A 118.8 . . ? C31A C36A C35A 117.2(13) . . ? C31A C36A H36A 121.4 . . ? C35A C36A H36A 121.4 . . ? C42A C41A C46A 118.7(10) . . ? C42A C41A P1A 121.1(8) . . ? C46A C41A P1A 120.2(8) . . ? C41A C42A C43A 120.6(10) . . ? C41A C42A H42A 119.7 . . ? C43A C42A H42A 119.7 . . ? C44A C43A C42A 120.2(11) . . ? C44A C43A H43A 119.9 . . ? C42A C43A H43A 119.9 . . ? C43A C44A C45A 120.0(11) . . ? C43A C44A H44A 120.0 . . ? C45A C44A H44A 120.0 . . ? C46A C45A C44A 119.9(10) . . ? C46A C45A H45A 120.0 . . ? C44A C45A H45A 120.0 . . ? C45A C46A C41A 120.6(10) . . ? C45A C46A H46A 119.7 . . ? C41A C46A H46A 119.7 . . ? C21B P1B C31B 110.0(4) . . ? C21B P1B C41B 109.6(4) . . ? C31B P1B C41B 108.7(4) . . ? C21B P1B C10B 110.9(4) . . ? C31B P1B C10B 107.3(4) . . ? C41B P1B C10B 110.3(4) . . ? C11B C10B P1B 115.2(6) . . ? C11B C10B H10E 108.5 . . ? P1B C10B H10E 108.5 . . ? C11B C10B H10F 108.5 . . ? P1B C10B H10F 108.5 . . ? H10E C10B H10F 107.5 . . ? C16B C11B C12B 117.7(8) . . ? C16B C11B C10B 121.7(8) . . ? C12B C11B C10B 120.6(8) . . ? C13B C12B C11B 122.5(8) . . ? C13B C12B H12B 118.8 . . ? C11B C12B H12B 118.8 . . ? C14B C13B C12B 117.9(9) . . ? C14B C13B H13B 121.1 . . ? C12B C13B H13B 121.1 . . ? C13B C14B C15B 121.2(9) . . ? C13B C14B H14B 119.4 . . ? C15B C14B H14B 119.4 . . ? C14B C15B C16B 120.6(9) . . ? C14B C15B H15B 119.7 . . ? C16B C15B H15B 119.7 . . ? C15B C16B C11B 120.1(9) . . ? C15B C16B H16B 120.0 . . ? C11B C16B H16B 120.0 . . ? C22B C21B C26B 119.6(7) . . ? C22B C21B P1B 121.1(6) . . ? C26B C21B P1B 119.2(6) . . ? C23B C22B C21B 119.9(8) . . ? C23B C22B H22B 120.1 . . ? C21B C22B H22B 120.1 . . ? C24B C23B C22B 120.5(8) . . ? C24B C23B H23B 119.8 . . ? C22B C23B H23B 119.8 . . ? C23B C24B C25B 121.0(8) . . ? C23B C24B H24B 119.5 . . ? C25B C24B H24B 119.5 . . ? C26B C25B C24B 119.4(8) . . ? C26B C25B H25B 120.3 . . ? C24B C25B H25B 120.3 . . ? C25B C26B C21B 119.7(8) . . ? C25B C26B H26B 120.2 . . ? C21B C26B H26B 120.2 . . ? C36B C31B C32B 120.9(7) . . ? C36B C31B P1B 119.8(6) . . ? C32B C31B P1B 119.1(6) . . ? C33B C32B C31B 118.0(8) . . ? C33B C32B H32B 121.0 . . ? C31B C32B H32B 121.0 . . ? C34B C33B C32B 120.2(8) . . ? C34B C33B H33B 119.9 . . ? C32B C33B H33B 119.9 . . ? C33B C34B C35B 122.4(8) . . ? C33B C34B H34B 118.8 . . ? C35B C34B H34B 118.8 . . ? C36B C35B C34B 118.1(8) . . ? C36B C35B H35B 121.0 . . ? C34B C35B H35B 121.0 . . ? C35B C36B C31B 120.3(8) . . ? C35B C36B H36B 119.8 . . ? C31B C36B H36B 119.8 . . ? C46B C41B C42B 119.7(7) . . ? C46B C41B P1B 120.2(6) . . ? C42B C41B P1B 120.1(6) . . ? C43B C42B C41B 119.6(8) . . ? C43B C42B H42B 120.2 . . ? C41B C42B H42B 120.2 . . ? C44B C43B C42B 121.0(9) . . ? C44B C43B H43B 119.5 . . ? C42B C43B H43B 119.5 . . ? C43B C44B C45B 119.4(9) . . ? C43B C44B H44B 120.3 . . ? C45B C44B H44B 120.3 . . ? C46B C45B C44B 120.3(9) . . ? C46B C45B H45B 119.9 . . ? C44B C45B H45B 119.9 . . ? C45B C46B C41B 120.0(9) . . ? C45B C46B H46B 120.0 . . ? C41B C46B H46B 120.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O03W Gd1 O02W O06W -70(5) 2_656 . . 2_656 ? O04W Gd1 O02W O06W 94.4(11) 2_656 . . 2_656 ? Gd1 Gd1 O02W O06W 32.5(10) 2_656 . . 2_656 ? O03W Gd1 O02W O06W 40.4(11) . . . 2_656 ? O05W Gd1 O02W O06W 120.6(10) . . . 2_656 ? O04W Gd1 O02W O06W -28.6(11) . . . 2_656 ? O06W Gd1 O02W O06W 61.2(16) . . . 2_656 ? O08W Gd1 O02W O06W -166.9(11) . . . 2_656 ? O07W Gd1 O02W O06W -138.3(11) . . . 2_656 ? O01W Gd1 O02W O06W -91.0(10) . . . 2_656 ? O03W Gd1 O03W Gd1 -0.002(2) 2_656 . . 2_656 ? O06W Gd1 O03W Gd1 -128.7(16) 2_656 . . 2_656 ? O04W Gd1 O03W Gd1 92.5(12) 2_656 . . 2_656 ? O05W Gd1 O03W Gd1 106.8(11) . . . 2_656 ? O04W Gd1 O03W Gd1 -55.7(10) . . . 2_656 ? O06W Gd1 O03W Gd1 26.6(9) . . . 2_656 ? O08W Gd1 O03W Gd1 149.5(8) . . . 2_656 ? O02W Gd1 O03W Gd1 -165.6(12) . . . 2_656 ? O07W Gd1 O03W Gd1 13.1(17) . . . 2_656 ? O01W Gd1 O03W Gd1 -104.6(10) . . . 2_656 ? O03W Gd1 O03W O07W 132(6) 2_656 . . 2_656 ? O06W Gd1 O03W O07W 4(5) 2_656 . . 2_656 ? O04W Gd1 O03W O07W -135(5) 2_656 . . 2_656 ? Gd1 Gd1 O03W O07W 132(6) 2_656 . . 2_656 ? O05W Gd1 O03W O07W -121(5) . . . 2_656 ? O04W Gd1 O03W O07W 77(5) . . . 2_656 ? O06W Gd1 O03W O07W 159(5) . . . 2_656 ? O08W Gd1 O03W O07W -78(5) . . . 2_656 ? O02W Gd1 O03W O07W -33(5) . . . 2_656 ? O07W Gd1 O03W O07W 145(4) . . . 2_656 ? O01W Gd1 O03W O07W 28(6) . . . 2_656 ? O03W Gd1 O03W O06W 128.7(16) 2_656 . . 2_656 ? O04W Gd1 O03W O06W -138.8(13) 2_656 . . 2_656 ? Gd1 Gd1 O03W O06W 128.7(16) 2_656 . . 2_656 ? O05W Gd1 O03W O06W -124.5(11) . . . 2_656 ? O04W Gd1 O03W O06W 73.0(11) . . . 2_656 ? O06W Gd1 O03W O06W 155.3(9) . . . 2_656 ? O08W Gd1 O03W O06W -81.8(14) . . . 2_656 ? O02W Gd1 O03W O06W -36.9(10) . . . 2_656 ? O07W Gd1 O03W O06W 141.9(10) . . . 2_656 ? O01W Gd1 O03W O06W 24.1(13) . . . 2_656 ? O03W Gd1 O04W O05W -94(3) 2_656 . . 2_656 ? O06W Gd1 O04W O05W 76(3) 2_656 . . 2_656 ? O04W Gd1 O04W O05W -6(2) 2_656 . . 2_656 ? Gd1 Gd1 O04W O05W -6(2) 2_656 . . 2_656 ? O03W Gd1 O04W O05W 24(3) . . . 2_656 ? O05W Gd1 O04W O05W -9(4) . . . 2_656 ? O06W Gd1 O04W O05W -48(3) . . . 2_656 ? O08W Gd1 O04W O05W -180(2) . . . 2_656 ? O02W Gd1 O04W O05W 97(3) . . . 2_656 ? O07W Gd1 O04W O05W -118(3) . . . 2_656 ? O01W Gd1 O04W O05W 163(3) . . . 2_656 ? O03W Gd1 O04W Gd1 -87.7(13) 2_656 . . 2_656 ? O06W Gd1 O04W Gd1 81.9(7) 2_656 . . 2_656 ? O04W Gd1 O04W Gd1 0.0 2_656 . . 2_656 ? O03W Gd1 O04W Gd1 30.4(7) . . . 2_656 ? O05W Gd1 O04W Gd1 -3.3(13) . . . 2_656 ? O06W Gd1 O04W Gd1 -41.9(5) . . . 2_656 ? O08W Gd1 O04W Gd1 -174.0(7) . . . 2_656 ? O02W Gd1 O04W Gd1 103.1(5) . . . 2_656 ? O07W Gd1 O04W Gd1 -112.5(5) . . . 2_656 ? O01W Gd1 O04W Gd1 168.7(6) . . . 2_656 ? O03W Gd1 O05W O04W 77.2(18) 2_656 . . 2_656 ? O06W Gd1 O05W O04W -66.8(15) 2_656 . . 2_656 ? Gd1 Gd1 O05W O04W 3.4(14) 2_656 . . 2_656 ? O03W Gd1 O05W O04W -26.5(15) . . . 2_656 ? O04W Gd1 O05W O04W 6(3) . . . 2_656 ? O06W Gd1 O05W O04W 44.8(14) . . . 2_656 ? O08W Gd1 O05W O04W 180.0(15) . . . 2_656 ? O02W Gd1 O05W O04W -105.6(14) . . . 2_656 ? O07W Gd1 O05W O04W 112.5(14) . . . 2_656 ? O01W Gd1 O05W O04W -161.5(13) . . . 2_656 ? O03W Gd1 O06W O02W 65(2) 2_656 . . 2_656 ? O06W Gd1 O06W O02W -57.9(16) 2_656 . . 2_656 ? O04W Gd1 O06W O02W -139(2) 2_656 . . 2_656 ? Gd1 Gd1 O06W O02W -57.9(16) 2_656 . . 2_656 ? O03W Gd1 O06W O02W -77.9(18) . . . 2_656 ? O05W Gd1 O06W O02W -161.3(18) . . . 2_656 ? O04W Gd1 O06W O02W -1.2(17) . . . 2_656 ? O08W Gd1 O06W O02W 142.5(16) . . . 2_656 ? O02W Gd1 O06W O02W -99.7(18) . . . 2_656 ? O07W Gd1 O06W O02W 92.9(18) . . . 2_656 ? O01W Gd1 O06W O02W 41(2) . . . 2_656 ? O03W Gd1 O06W Gd1 122.4(18) 2_656 . . 2_656 ? O06W Gd1 O06W Gd1 0.0 2_656 . . 2_656 ? O04W Gd1 O06W Gd1 -81.4(8) 2_656 . . 2_656 ? O03W Gd1 O06W Gd1 -20.1(7) . . . 2_656 ? O05W Gd1 O06W Gd1 -103.4(6) . . . 2_656 ? O04W Gd1 O06W Gd1 56.7(6) . . . 2_656 ? O08W Gd1 O06W Gd1 -159.6(5) . . . 2_656 ? O02W Gd1 O06W Gd1 -41.9(12) . . . 2_656 ? O07W Gd1 O06W Gd1 150.8(7) . . . 2_656 ? O01W Gd1 O06W Gd1 98.9(7) . . . 2_656 ? O06W Gd1 O06W O03W -122.4(18) 2_656 . . 2_656 ? O04W Gd1 O06W O03W 156.2(18) 2_656 . . 2_656 ? Gd1 Gd1 O06W O03W -122.4(18) 2_656 . . 2_656 ? O03W Gd1 O06W O03W -142.5(13) . . . 2_656 ? O05W Gd1 O06W O03W 134.1(17) . . . 2_656 ? O04W Gd1 O06W O03W -65.8(17) . . . 2_656 ? O08W Gd1 O06W O03W 78.0(18) . . . 2_656 ? O02W Gd1 O06W O03W -164.3(17) . . . 2_656 ? O07W Gd1 O06W O03W 28.3(16) . . . 2_656 ? O01W Gd1 O06W O03W -23.5(19) . . . 2_656 ? O06W Gd1 O07W O03W 70(3) 2_656 . . 2_656 ? O04W Gd1 O07W O03W -82(2) 2_656 . . 2_656 ? Gd1 Gd1 O07W O03W -15(2) 2_656 . . 2_656 ? O03W Gd1 O07W O03W -22(3) . . . 2_656 ? O05W Gd1 O07W O03W -108(2) . . . 2_656 ? O04W Gd1 O07W O03W 41(2) . . . 2_656 ? O06W Gd1 O07W O03W -36(2) . . . 2_656 ? O08W Gd1 O07W O03W -175(2) . . . 2_656 ? O02W Gd1 O07W O03W 156(2) . . . 2_656 ? O01W Gd1 O07W O03W 110(2) . . . 2_656 ? O1 C11 C12 C13 179.5(8) . . . . ? C16 C11 C12 C13 2.2(12) . . . . ? O1 C11 C12 C10 -1.0(12) . . . . ? C16 C11 C12 C10 -178.2(7) . . . . ? C11 C12 C13 C14 0.2(13) . . . . ? C10 C12 C13 C14 -179.4(7) . . . . ? C12 C13 C14 C15 0.3(13) . . . . ? C12 C13 C14 S1 178.1(7) . . . . ? C13 C14 C15 C16 -3.4(12) . . . . ? S1 C14 C15 C16 178.6(6) . . . . ? C14 C15 C16 C11 5.9(12) . . . . ? C14 C15 C16 C40 -178.5(7) . . . . ? O1 C11 C16 C15 177.6(7) . . . . ? C12 C11 C16 C15 -5.1(11) . . . . ? O1 C11 C16 C40 1.8(11) . . . . ? C12 C11 C16 C40 179.1(7) . . . . ? C13 C14 S1 O11' -12.3(12) . . . . ? C15 C14 S1 O11' 165.5(11) . . . . ? C13 C14 S1 O13 -95.1(9) . . . . ? C15 C14 S1 O13 82.8(8) . . . . ? C13 C14 S1 O12 142.0(8) . . . . ? C15 C14 S1 O12 -40.1(8) . . . . ? C13 C14 S1 O13' -134.3(11) . . . . ? C15 C14 S1 O13' 43.5(11) . . . . ? C13 C14 S1 O12' 109.2(11) . . . . ? C15 C14 S1 O12' -72.9(11) . . . . ? C13 C14 S1 O11 23.5(9) . . . . ? C15 C14 S1 O11 -158.7(7) . . . . ? C11 C12 C10 C26 -86.2(10) . . . . ? C13 C12 C10 C26 93.4(10) . . . . ? O2 C21 C22 C23 176.3(8) . . . . ? C26 C21 C22 C23 2.0(13) . . . . ? O2 C21 C22 C20 -4.3(12) . . . . ? C26 C21 C22 C20 -178.6(8) . . . . ? C21 C22 C23 C24 -1.5(13) . . . . ? C20 C22 C23 C24 179.1(9) . . . . ? C22 C23 C24 C25 2.0(14) . . . . ? C22 C23 C24 S2 -174.2(7) . . . . ? C23 C24 C25 C26 -3.0(14) . . . . ? S2 C24 C25 C26 173.1(7) . . . . ? C24 C25 C26 C21 3.6(14) . . . . ? C24 C25 C26 C10 -177.4(8) . . . . ? O2 C21 C26 C25 -176.9(8) . . . . ? C22 C21 C26 C25 -3.0(13) . . . . ? O2 C21 C26 C10 4.1(13) . . . . ? C22 C21 C26 C10 178.0(8) . . . . ? C12 C10 C26 C25 -99.7(10) . . . . ? C12 C10 C26 C21 79.3(11) . . . . ? C25 C24 S2 O22 143.4(9) . . . . ? C23 C24 S2 O22 -40.7(9) . . . . ? C25 C24 S2 O21' -142.3(12) . . . . ? C23 C24 S2 O21' 33.6(12) . . . . ? C25 C24 S2 O21 14.8(10) . . . . ? C23 C24 S2 O21 -169.2(8) . . . . ? C25 C24 S2 O22' -16.5(12) . . . . ? C23 C24 S2 O22' 159.5(11) . . . . ? C25 C24 S2 O23' 99.6(12) . . . . ? C23 C24 S2 O23' -84.5(11) . . . . ? C25 C24 S2 O23 -99.8(9) . . . . ? C23 C24 S2 O23 76.1(9) . . . . ? C23 C22 C20 C36 102.3(10) . . . . ? C21 C22 C20 C36 -77.0(11) . . . . ? O3 C31 C32 C33 175.7(8) . . . . ? C36 C31 C32 C33 -4.4(13) . . . . ? O3 C31 C32 C30 -10.1(12) . . . . ? C36 C31 C32 C30 169.9(8) . . . . ? C31 C32 C33 C34 1.3(13) . . . . ? C30 C32 C33 C34 -172.9(7) . . . . ? C32 C33 C34 C35 2.3(13) . . . . ? C32 C33 C34 S3 -176.7(7) . . . . ? C33 C34 C35 C36 -2.9(13) . . . . ? S3 C34 C35 C36 176.2(7) . . . . ? C34 C35 C36 C31 -0.1(12) . . . . ? C34 C35 C36 C20 179.1(8) . . . . ? O3 C31 C36 C35 -176.3(8) . . . . ? C32 C31 C36 C35 3.7(12) . . . . ? O3 C31 C36 C20 4.4(13) . . . . ? C32 C31 C36 C20 -175.5(8) . . . . ? C22 C20 C36 C35 -84.6(11) . . . . ? C22 C20 C36 C31 94.6(11) . . . . ? C35 C34 S3 O31 -174.0(7) . . . . ? C33 C34 S3 O31 5.0(8) . . . . ? C35 C34 S3 O33 63.4(8) . . . . ? C33 C34 S3 O33 -117.5(8) . . . . ? C35 C34 S3 O31' -2.0(12) . . . . ? C33 C34 S3 O31' 177.0(12) . . . . ? C35 C34 S3 O32' 118.8(12) . . . . ? C33 C34 S3 O32' -62.2(12) . . . . ? C35 C34 S3 O33' -122.3(12) . . . . ? C33 C34 S3 O33' 56.7(12) . . . . ? C35 C34 S3 O32 -55.6(8) . . . . ? C33 C34 S3 O32 123.4(8) . . . . ? C33 C32 C30 C46 79.1(10) . . . . ? C31 C32 C30 C46 -95.1(10) . . . . ? O4 C41 C42 C43 179.8(7) . . . . ? C46 C41 C42 C43 1.9(12) . . . . ? O4 C41 C42 C40 -4.0(11) . . . . ? C46 C41 C42 C40 178.1(7) . . . . ? C41 C42 C43 C44 -2.5(12) . . . . ? C40 C42 C43 C44 -178.7(8) . . . . ? C42 C43 C44 C45 1.7(13) . . . . ? C42 C43 C44 S4 -177.8(7) . . . . ? C43 C44 C45 C46 -0.1(13) . . . . ? S4 C44 C45 C46 179.4(6) . . . . ? O4 C41 C46 C45 -178.3(7) . . . . ? C42 C41 C46 C45 -0.4(12) . . . . ? O4 C41 C46 C30 6.5(12) . . . . ? C42 C41 C46 C30 -175.6(7) . . . . ? C44 C45 C46 C41 -0.5(12) . . . . ? C44 C45 C46 C30 174.7(8) . . . . ? C32 C30 C46 C41 92.6(10) . . . . ? C32 C30 C46 C45 -82.5(10) . . . . ? C45 C44 S4 O42 127.4(8) . . . . ? C43 C44 S4 O42 -53.1(9) . . . . ? C45 C44 S4 O41 4.5(9) . . . . ? C43 C44 S4 O41 -176.0(8) . . . . ? C45 C44 S4 O43 -112.8(8) . . . . ? C43 C44 S4 O43 66.7(9) . . . . ? C43 C42 C40 C16 85.8(10) . . . . ? C41 C42 C40 C16 -90.3(10) . . . . ? C15 C16 C40 C42 -91.4(10) . . . . ? C11 C16 C40 C42 84.2(9) . . . . ? C4 N1 C2 N2 0.0 . . . . ? C1 N1 C2 N2 -177.0(15) . . . . ? N1 C2 N2 C3 0.0 . . . . ? N1 C2 N2 C5 -176(2) . . . . ? C2 N2 C3 C4 0.0 . . . . ? C5 N2 C3 C4 176(2) . . . . ? C2 N1 C4 C3 0.0 . . . . ? C1 N1 C4 C3 176.5(18) . . . . ? N2 C3 C4 N1 0.0 . . . . ? C3 N2 C5 C6 -94(4) . . . . ? C2 N2 C5 C6 81(4) . . . . ? C41A P1A C10A C11A -51.5(8) . . . . ? C21A P1A C10A C11A 69.2(9) . . . . ? C31A P1A C10A C11A -173.5(7) . . . . ? P1A C10A C11A C12A 89.4(10) . . . . ? P1A C10A C11A C16A -86.5(10) . . . . ? C16A C11A C12A C13A 1.7(14) . . . . ? C10A C11A C12A C13A -174.3(8) . . . . ? C11A C12A C13A C14A 0.8(14) . . . . ? C12A C13A C14A C15A -3.3(14) . . . . ? C13A C14A C15A C16A 3.3(14) . . . . ? C12A C11A C16A C15A -1.7(13) . . . . ? C10A C11A C16A C15A 174.2(8) . . . . ? C14A C15A C16A C11A -0.8(14) . . . . ? C41A P1A C21A C26A -17.7(10) . . . . ? C31A P1A C21A C26A 103.8(10) . . . . ? C10A P1A C21A C26A -137.5(9) . . . . ? C41A P1A C21A C22A 168.3(8) . . . . ? C31A P1A C21A C22A -70.2(9) . . . . ? C10A P1A C21A C22A 48.5(10) . . . . ? C26A C21A C22A C23A 0.2(16) . . . . ? P1A C21A C22A C23A 174.5(8) . . . . ? C21A C22A C23A C24A 0.3(17) . . . . ? C22A C23A C24A C25A 0.9(19) . . . . ? C23A C24A C25A C26A -3(2) . . . . ? C22A C21A C26A C25A -1.9(17) . . . . ? P1A C21A C26A C25A -176.1(10) . . . . ? C24A C25A C26A C21A 3(2) . . . . ? C41A P1A C31A C32A -74.5(10) . . . . ? C21A P1A C31A C32A 164.8(9) . . . . ? C10A P1A C31A C32A 45.7(11) . . . . ? C41A P1A C31A C36A 105.8(9) . . . . ? C21A P1A C31A C36A -14.8(11) . . . . ? C10A P1A C31A C36A -133.9(9) . . . . ? C36A C31A C32A C33A 0.7(18) . . . . ? P1A C31A C32A C33A -179.0(9) . . . . ? C31A C32A C33A C34A -1(2) . . . . ? C32A C33A C34A C35A 0(2) . . . . ? C33A C34A C35A C36A 0(2) . . . . ? C32A C31A C36A C35A 0.1(17) . . . . ? P1A C31A C36A C35A 179.7(9) . . . . ? C34A C35A C36A C31A -0.6(19) . . . . ? C21A P1A C41A C42A 132.8(8) . . . . ? C31A P1A C41A C42A 14.0(10) . . . . ? C10A P1A C41A C42A -106.6(8) . . . . ? C21A P1A C41A C46A -48.5(9) . . . . ? C31A P1A C41A C46A -167.3(8) . . . . ? C10A P1A C41A C46A 72.0(9) . . . . ? C46A C41A C42A C43A -0.3(14) . . . . ? P1A C41A C42A C43A 178.4(8) . . . . ? C41A C42A C43A C44A 0.2(15) . . . . ? C42A C43A C44A C45A -0.5(15) . . . . ? C43A C44A C45A C46A 0.9(14) . . . . ? C44A C45A C46A C41A -1.0(13) . . . . ? C42A C41A C46A C45A 0.7(13) . . . . ? P1A C41A C46A C45A -178.0(7) . . . . ? C21B P1B C10B C11B 61.8(7) . . . . ? C31B P1B C10B C11B -178.1(6) . . . . ? C41B P1B C10B C11B -59.8(7) . . . . ? P1B C10B C11B C16B -97.9(8) . . . . ? P1B C10B C11B C12B 84.3(9) . . . . ? C16B C11B C12B C13B 2.1(13) . . . . ? C10B C11B C12B C13B -179.9(8) . . . . ? C11B C12B C13B C14B -1.8(14) . . . . ? C12B C13B C14B C15B 0.4(16) . . . . ? C13B C14B C15B C16B 0.5(17) . . . . ? C14B C15B C16B C11B -0.1(15) . . . . ? C12B C11B C16B C15B -1.1(13) . . . . ? C10B C11B C16B C15B -179.0(8) . . . . ? C31B P1B C21B C22B -84.3(7) . . . . ? C41B P1B C21B C22B 156.2(6) . . . . ? C10B P1B C21B C22B 34.2(8) . . . . ? C31B P1B C21B C26B 92.4(7) . . . . ? C41B P1B C21B C26B -27.1(8) . . . . ? C10B P1B C21B C26B -149.1(6) . . . . ? C26B C21B C22B C23B 2.3(12) . . . . ? P1B C21B C22B C23B 178.9(6) . . . . ? C21B C22B C23B C24B -1.0(12) . . . . ? C22B C23B C24B C25B -1.3(13) . . . . ? C23B C24B C25B C26B 2.2(13) . . . . ? C24B C25B C26B C21B -0.8(13) . . . . ? C22B C21B C26B C25B -1.4(12) . . . . ? P1B C21B C26B C25B -178.1(7) . . . . ? C21B P1B C31B C36B -27.8(8) . . . . ? C41B P1B C31B C36B 92.2(7) . . . . ? C10B P1B C31B C36B -148.5(7) . . . . ? C21B P1B C31B C32B 156.4(6) . . . . ? C41B P1B C31B C32B -83.6(7) . . . . ? C10B P1B C31B C32B 35.6(7) . . . . ? C36B C31B C32B C33B -1.9(12) . . . . ? P1B C31B C32B C33B 173.8(6) . . . . ? C31B C32B C33B C34B 1.0(12) . . . . ? C32B C33B C34B C35B 0.3(13) . . . . ? C33B C34B C35B C36B -0.7(13) . . . . ? C34B C35B C36B C31B -0.3(12) . . . . ? C32B C31B C36B C35B 1.6(12) . . . . ? P1B C31B C36B C35B -174.1(6) . . . . ? C21B P1B C41B C46B -45.7(8) . . . . ? C31B P1B C41B C46B -165.9(7) . . . . ? C10B P1B C41B C46B 76.7(8) . . . . ? C21B P1B C41B C42B 133.4(6) . . . . ? C31B P1B C41B C42B 13.2(8) . . . . ? C10B P1B C41B C42B -104.2(7) . . . . ? C46B C41B C42B C43B -0.5(12) . . . . ? P1B C41B C42B C43B -179.6(6) . . . . ? C41B C42B C43B C44B 0.6(13) . . . . ? C42B C43B C44B C45B -1.1(14) . . . . ? C43B C44B C45B C46B 1.5(14) . . . . ? C44B C45B C46B C41B -1.4(15) . . . . ? C42B C41B C46B C45B 0.9(13) . . . . ? P1B C41B C46B C45B -179.9(7) . . . . ? _diffrn_measured_fraction_theta_max 0.892 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.314 _refine_diff_density_min -0.908 _refine_diff_density_rms 0.127 # Attachment 'Complex_I.cif' data_230708i _database_code_depnum_ccdc_archive 'CCDC 728617' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H62 Gd2 O44 S8, C44 H38 P2, 2(C6 H11 N2), 15(H2 O)' _chemical_formula_sum 'C112 H152 Gd2 N4 O59 P2 S8' _chemical_formula_weight 3131.30 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_int_tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.7621(4) _cell_length_b 15.4557(5) _cell_length_c 19.2632(6) _cell_angle_alpha 106.004(3) _cell_angle_beta 93.474(3) _cell_angle_gamma 112.632(3) _cell_volume 3311.07(18) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 34145 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 37.4 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.570 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1610 _exptl_absorpt_coefficient_mu 1.240 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8109 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini-R Ultra, Ruby CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.4738 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 128317 _diffrn_reflns_av_R_equivalents 0.0492 _diffrn_reflns_av_sigmaI/netI 0.0477 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 3.27 _diffrn_reflns_theta_max 38.20 _reflns_number_total 33803 _reflns_number_gt 25260 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) ; _computing_cell_refinement ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) ; _computing_data_reduction ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.1090P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 33803 _refine_ls_number_parameters 847 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0723 _refine_ls_R_factor_gt 0.0501 _refine_ls_wR_factor_ref 0.1571 _refine_ls_wR_factor_gt 0.1436 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_S_all 1.001 _refine_ls_shift/su_max 0.003 _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 0.857347(9) 0.290663(7) -0.006878(6) 0.01670(3) Uani 1 1 d . . . O01W O 1.03088(15) 0.33798(12) 0.07855(10) 0.0222(3) Uani 1 1 d . . . H01A H 1.0787 0.3961 0.1044 0.027 Uiso 1 1 d . . . H01B H 1.0259 0.2993 0.1034 0.027 Uiso 1 1 d . . . O02W O 0.79612(16) 0.27941(15) 0.10517(11) 0.0275(4) Uani 1 1 d . . . H02A H 0.8403 0.3061 0.1471 0.033 Uiso 1 1 d . . . H02B H 0.7316 0.2377 0.1089 0.033 Uiso 1 1 d . . . O03W O 0.74192(16) 0.34455(13) -0.07383(9) 0.0231(3) Uani 1 1 d . . . H03A H 0.7590 0.4045 -0.0490 0.028 Uiso 1 1 d . . . H03B H 0.7630 0.3432 -0.1150 0.028 Uiso 1 1 d . . . O04W O 0.82732(18) 0.19739(14) -0.13676(11) 0.0285(4) Uani 1 1 d . . . H04A H 0.8245 0.2384 -0.1577 0.034 Uiso 1 1 d . . . H04B H 0.7705 0.1418 -0.1583 0.034 Uiso 1 1 d . . . O05W O 0.88450(17) 0.14437(14) -0.01394(16) 0.0381(5) Uani 1 1 d . . . H05A H 0.8213 0.1011 -0.0102 0.046 Uiso 1 1 d . . . H05B H 0.9007 0.1208 -0.0551 0.046 Uiso 1 1 d . . . O06W O 0.66310(16) 0.16748(14) -0.03358(11) 0.0271(4) Uani 1 1 d . . . H06A H 0.6005 0.1574 -0.0593 0.033 Uiso 1 1 d . . . H06B H 0.6593 0.1120 -0.0319 0.033 Uiso 1 1 d . . . O10 O 0.81449(13) 0.68592(11) 0.36744(8) 0.0156(2) Uani 1 1 d . . . C11 C 0.82759(16) 0.65476(14) 0.29807(10) 0.0128(3) Uani 1 1 d . . . C12 C 0.87258(16) 0.72367(14) 0.26008(10) 0.0129(3) Uani 1 1 d . . . C13 C 0.89187(17) 0.69084(14) 0.18928(10) 0.0138(3) Uani 1 1 d . . . H13 H 0.9234 0.7366 0.1637 0.017 Uiso 1 1 calc R . . C14 C 0.86470(17) 0.59031(15) 0.15593(11) 0.0143(3) Uani 1 1 d . . . C15 C 0.81884(17) 0.52225(14) 0.19243(11) 0.0143(3) Uani 1 1 d . . . H15 H 0.7999 0.4541 0.1686 0.017 Uiso 1 1 calc R . . C16 C 0.80058(16) 0.55344(14) 0.26369(11) 0.0131(3) Uani 1 1 d . . . S1 S 0.88857(4) 0.54923(4) 0.06708(3) 0.01437(8) Uani 1 1 d . . . O11 O 0.90599(14) 0.45936(12) 0.06097(9) 0.0181(3) Uani 1 1 d . . . O12 O 0.78812(15) 0.53031(13) 0.01523(9) 0.0215(3) Uani 1 1 d . . . O13 O 0.99331(15) 0.62923(12) 0.06170(9) 0.0226(3) Uani 1 1 d . . . C10 C 0.90239(17) 0.83288(14) 0.29641(11) 0.0140(3) Uani 1 1 d . . . H101 H 0.9591 0.8718 0.2716 0.017 Uiso 1 1 calc R . . H102 H 0.9397 0.8531 0.3483 0.017 Uiso 1 1 calc R . . O20 O 0.75959(15) 0.82693(13) 0.40725(9) 0.0205(3) Uani 1 1 d . . . H20 H 0.6983 0.8000 0.4228 0.025 Uiso 0.50 1 calc PR A 1 H20' H 0.7889 0.7856 0.3930 0.025 Uiso 0.50 1 d PR A 2 C21 C 0.73403(17) 0.85510(14) 0.35055(11) 0.0141(3) Uani 1 1 d . . . C22 C 0.63995(17) 0.88174(14) 0.34994(11) 0.0149(3) Uani 1 1 d . . . C23 C 0.61062(18) 0.91017(16) 0.29178(12) 0.0171(3) Uani 1 1 d . . . H23 H 0.5493 0.9305 0.2915 0.020 Uiso 1 1 calc R . . C24 C 0.67118(19) 0.90881(17) 0.23391(12) 0.0178(3) Uani 1 1 d . . . C25 C 0.76438(18) 0.88321(15) 0.23543(11) 0.0163(3) Uani 1 1 d . . . H25 H 0.8052 0.8829 0.1958 0.020 Uiso 1 1 calc R . . C26 C 0.79858(16) 0.85806(14) 0.29425(10) 0.0132(3) Uani 1 1 d . . . S2 S 0.61694(6) 0.92783(5) 0.15604(3) 0.02466(11) Uani 1 1 d . . . O21 O 0.57783(18) 1.00587(15) 0.18267(12) 0.0296(4) Uani 1 1 d . . . O22 O 0.7117(2) 0.9576(3) 0.11749(16) 0.0554(8) Uani 1 1 d . . . O23 O 0.5237(2) 0.83371(19) 0.11157(14) 0.0458(6) Uani 1 1 d . . . C20 C 0.56564(18) 0.86938(15) 0.40793(12) 0.0169(3) Uani 1 1 d . . . H201 H 0.5266 0.9146 0.4134 0.020 Uiso 1 1 calc R . . H202 H 0.6148 0.8868 0.4558 0.020 Uiso 1 1 calc R . . O30 O 0.57863(14) 0.72440(13) 0.47236(9) 0.0196(3) Uani 1 1 d . . . H30 H 0.5962 0.6763 0.4712 0.023 Uiso 0.50 1 calc PR B 1 H30' H 0.6365 0.7716 0.4671 0.023 Uiso 0.50 1 d PR B 2 C31 C 0.48764(18) 0.69391(15) 0.41670(11) 0.0152(3) Uani 1 1 d . . . C32 C 0.40598(18) 0.59415(15) 0.39227(12) 0.0165(3) Uani 1 1 d . . . C33 C 0.31186(18) 0.56523(16) 0.33740(12) 0.0179(3) Uani 1 1 d . . . H33 H 0.2552 0.4986 0.3209 0.021 Uiso 1 1 calc R . . C34 C 0.30005(18) 0.63335(16) 0.30647(11) 0.0166(3) Uani 1 1 d . . . C35 C 0.38106(17) 0.73058(15) 0.32986(11) 0.0156(3) Uani 1 1 d . . . H35 H 0.3725 0.7760 0.3078 0.019 Uiso 1 1 calc R . . C36 C 0.47558(17) 0.76259(14) 0.38581(11) 0.0139(3) Uani 1 1 d . . . S3 S 0.18036(5) 0.59242(5) 0.23555(3) 0.02128(10) Uani 1 1 d . . . O31 O 0.19610(18) 0.67847(16) 0.21257(10) 0.0294(4) Uani 1 1 d . . . O32 O 0.18770(16) 0.51222(15) 0.17717(10) 0.0279(4) Uani 1 1 d . . . O33 O 0.07860(15) 0.55963(16) 0.26796(11) 0.0305(4) Uani 1 1 d . . . C30 C 0.4226(2) 0.51622(17) 0.41952(13) 0.0207(4) Uani 1 1 d . . . H301 H 0.3482 0.4724 0.4285 0.025 Uiso 1 1 calc R . . H302 H 0.4789 0.5488 0.4665 0.025 Uiso 1 1 calc R . . O40 O 0.65855(15) 0.57304(13) 0.41616(10) 0.0241(3) Uani 1 1 d . . . H40 H 0.7173 0.6041 0.4000 0.029 Uiso 0.50 1 calc PR C 1 H40' H 0.6239 0.6099 0.4312 0.029 Uiso 0.50 1 d PR C 2 C41 C 0.58591(18) 0.49034(15) 0.36165(12) 0.0165(3) Uani 1 1 d . . . C42 C 0.62808(17) 0.44157(15) 0.30542(11) 0.0150(3) Uani 1 1 d . . . C43 C 0.55016(18) 0.35614(15) 0.25047(12) 0.0163(3) Uani 1 1 d . . . H43 H 0.5776 0.3229 0.2117 0.020 Uiso 1 1 calc R . . C44 C 0.43280(18) 0.31927(15) 0.25204(12) 0.0178(3) Uani 1 1 d . . . C45 C 0.39126(19) 0.36823(15) 0.30817(13) 0.0187(4) Uani 1 1 d . . . H45 H 0.3109 0.3421 0.3091 0.022 Uiso 1 1 calc R . . C46 C 0.46644(19) 0.45486(15) 0.36271(12) 0.0172(3) Uani 1 1 d . . . S4 S 0.33580(5) 0.20799(4) 0.18499(3) 0.02077(10) Uani 1 1 d . . . O41 O 0.39893(17) 0.18452(14) 0.12717(11) 0.0289(4) Uani 1 1 d . . . O42 O 0.29863(16) 0.13269(13) 0.22159(12) 0.0272(4) Uani 1 1 d . . . O43 O 0.24089(18) 0.22692(16) 0.15835(15) 0.0395(5) Uani 1 1 d . . . C40 C 0.75621(17) 0.47863(15) 0.30407(11) 0.0151(3) Uani 1 1 d . . . H401 H 0.7731 0.4211 0.2806 0.018 Uiso 1 1 calc R . . H402 H 0.7994 0.5093 0.3554 0.018 Uiso 1 1 calc R . . P1 P 0.11212(5) 0.78028(4) 0.50059(3) 0.01369(9) Uani 1 1 d . . . C51 C 0.24209(19) 0.79452(16) 0.55288(12) 0.0180(3) Uani 1 1 d . . . C52 C 0.2337(2) 0.75330(18) 0.61005(14) 0.0254(4) Uani 1 1 d . . . H52 H 0.1603 0.7187 0.6206 0.031 Uiso 1 1 calc R . . C53 C 0.3339(3) 0.7637(2) 0.65085(16) 0.0318(6) Uani 1 1 d . . . H53 H 0.3293 0.7368 0.6899 0.038 Uiso 1 1 calc R . . C54 C 0.4413(3) 0.8136(2) 0.63456(17) 0.0337(6) Uani 1 1 d . . . H54 H 0.5094 0.8198 0.6623 0.040 Uiso 1 1 calc R . . C55 C 0.4495(2) 0.8539(2) 0.57873(15) 0.0316(5) Uani 1 1 d . . . H55 H 0.5231 0.8881 0.5682 0.038 Uiso 1 1 calc R . . C56 C 0.3496(2) 0.8449(2) 0.53729(14) 0.0240(4) Uani 1 1 d . . . H56 H 0.3552 0.8729 0.4988 0.029 Uiso 1 1 calc R . . C61 C 0.14671(18) 0.86401(15) 0.44834(11) 0.0154(3) Uani 1 1 d . . . C62 C 0.1837(2) 0.83886(18) 0.38236(14) 0.0237(4) Uani 1 1 d . . . H62 H 0.1857 0.7760 0.3637 0.028 Uiso 1 1 calc R . . C63 C 0.2178(2) 0.9058(2) 0.34369(14) 0.0255(4) Uani 1 1 d . . . H63 H 0.2445 0.8892 0.2991 0.031 Uiso 1 1 calc R . . C64 C 0.2127(2) 0.99710(17) 0.37042(13) 0.0223(4) Uani 1 1 d . . . H64 H 0.2361 1.0429 0.3440 0.027 Uiso 1 1 calc R . . C65 C 0.1736(2) 1.02135(16) 0.43532(13) 0.0247(5) Uani 1 1 d . . . H65 H 0.1689 1.0833 0.4529 0.030 Uiso 1 1 calc R . . C66 C 0.1409(2) 0.95532(15) 0.47505(12) 0.0201(4) Uani 1 1 d . . . H66 H 0.1150 0.9723 0.5199 0.024 Uiso 1 1 calc R . . C71 C 0.02226(18) 0.80440(15) 0.56454(11) 0.0159(3) Uani 1 1 d . . . C72 C -0.09768(19) 0.75594(16) 0.54288(12) 0.0172(3) Uani 1 1 d . . . H72 H -0.1316 0.7143 0.4936 0.021 Uiso 1 1 calc R . . C73 C -0.1673(2) 0.76897(17) 0.59404(13) 0.0209(4) Uani 1 1 d . . . H73 H -0.2490 0.7351 0.5798 0.025 Uiso 1 1 calc R . . C74 C -0.1180(2) 0.83122(18) 0.66565(13) 0.0238(4) Uani 1 1 d . . . H74 H -0.1656 0.8383 0.7009 0.029 Uiso 1 1 calc R . . C75 C 0.0010(2) 0.8830(2) 0.68571(14) 0.0293(5) Uani 1 1 d . . . H75 H 0.0343 0.9282 0.7341 0.035 Uiso 1 1 calc R . . C76 C 0.0722(2) 0.86954(18) 0.63574(13) 0.0239(4) Uani 1 1 d . . . H76 H 0.1538 0.9043 0.6500 0.029 Uiso 1 1 calc R . . C80 C 0.03685(18) 0.65618(14) 0.43550(11) 0.0156(3) Uani 1 1 d . . . H801 H -0.0386 0.6490 0.4121 0.019 Uiso 1 1 calc R . . H802 H 0.0824 0.6477 0.3964 0.019 Uiso 1 1 calc R . . C81 C 0.01620(17) 0.57507(14) 0.46885(11) 0.0145(3) Uani 1 1 d . . . C82 C 0.10020(19) 0.53936(15) 0.47374(12) 0.0171(3) Uani 1 1 d . . . H82 H 0.1691 0.5661 0.4556 0.021 Uiso 1 1 calc R . . C83 C 0.08469(18) 0.46528(15) 0.50469(12) 0.0170(3) Uani 1 1 d . . . H83 H 0.1430 0.4419 0.5079 0.020 Uiso 1 1 calc R . . N1 N 0.3438(3) 0.3351(2) 0.02928(17) 0.0442(7) Uani 1 1 d . . . N2 N 0.4537(2) 0.46087(18) 0.12207(12) 0.0276(4) Uani 1 1 d . . . C1 C 0.2397(5) 0.2566(4) -0.0194(4) 0.099(3) Uani 1 1 d . . . H1A H 0.1719 0.2632 -0.0017 0.148 Uiso 1 1 calc R . . H1B H 0.2375 0.1922 -0.0202 0.148 Uiso 1 1 calc R . . H1C H 0.2393 0.2611 -0.0691 0.148 Uiso 1 1 calc R . . C2 C 0.3458(3) 0.4028(2) 0.08938(19) 0.0363(6) Uani 1 1 d . . . H2 H 0.2797 0.4087 0.1063 0.044 Uiso 1 1 calc R . . C3 C 0.5248(3) 0.4300(3) 0.08050(17) 0.0374(6) Uani 1 1 d . . . H3 H 0.6069 0.4592 0.0908 0.045 Uiso 1 1 calc R . . C4 C 0.4568(4) 0.3512(3) 0.02291(18) 0.0446(8) Uani 1 1 d . . . H4 H 0.4814 0.3136 -0.0150 0.054 Uiso 1 1 calc R . . C5 C 0.4904(3) 0.5448(2) 0.19073(16) 0.0356(6) Uani 1 1 d . . . H5A H 0.5537 0.5442 0.2226 0.043 Uiso 1 1 calc R . . H5B H 0.4248 0.5371 0.2171 0.043 Uiso 1 1 calc R . . C6 C 0.5308(4) 0.6419(2) 0.1771(2) 0.0448(8) Uani 1 1 d . . . H6A H 0.5543 0.6957 0.2241 0.067 Uiso 1 1 calc R . . H6B H 0.4679 0.6434 0.1463 0.067 Uiso 1 1 calc R . . H6C H 0.5968 0.6505 0.1520 0.067 Uiso 1 1 calc R . . O07W O 0.9351(2) 1.0313(3) 0.1171(3) 0.0894(16) Uani 1 1 d . . . H07A H 0.8638 1.0099 0.1195 0.134 Uiso 1 1 d . . . H07B H 0.9433 0.9983 0.0761 0.134 Uiso 1 1 d . . . O08W O 0.92965(18) 0.35948(18) 0.24101(12) 0.0339(4) Uani 1 1 d . . . H08A H 0.9751 0.4198 0.2490 0.051 Uiso 1 1 d . . . H08B H 0.9630 0.3236 0.2210 0.051 Uiso 1 1 d . . . O09W O 0.6012(2) 0.1530(2) 0.1224(2) 0.0598(9) Uani 1 1 d . . . H09A H 0.5401 0.1627 0.1235 0.090 Uiso 1 1 d . . . H09B H 0.5944 0.1075 0.1409 0.090 Uiso 1 1 d . . . O10W O 0.31340(19) 0.00215(15) 0.01332(11) 0.0319(4) Uani 1 1 d . . . H10A H 0.3394 0.0570 0.0482 0.048 Uiso 1 1 d . . . H10B H 0.3054 0.0136 -0.0269 0.048 Uiso 1 1 d . . . O11W O 0.0382(3) 0.2385(3) 0.1747(2) 0.0640(10) Uani 1 1 d . . . H11A H 0.1079 0.2473 0.1731 0.096 Uiso 1 1 d . . . H11B H -0.0052 0.1768 0.1580 0.096 Uiso 1 1 d . . . O12W O 0.07708(19) -0.04049(17) 0.16577(15) 0.0390(5) Uani 1 1 d . . . H12A H 0.1427 0.0085 0.1825 0.059 Uiso 1 1 d . . . H12B H 0.0303 -0.0206 0.1494 0.059 Uiso 1 1 d . . . O13W O 0.35604(17) -0.02797(14) 0.21096(11) 0.0280(4) Uani 1 1 d . . . H13A H 0.3419 0.0222 0.2137 0.042 Uiso 1 1 d . . . H13B H 0.4240 -0.0150 0.2023 0.042 Uiso 1 1 d . . . O14W O 0.0568(4) 0.0950(4) 0.0312(3) 0.0351(9) Uani 0.50 1 d P . . H14A H 0.1064 0.1385 0.0687 0.053 Uiso 0.50 1 d P . . H14B H 0.0081 0.1170 0.0215 0.053 Uiso 0.50 1 d P . . 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 0.02119(5) 0.01369(5) 0.01735(5) 0.00535(3) 0.00574(3) 0.00897(4) O01W 0.0255(8) 0.0191(7) 0.0238(8) 0.0074(6) 0.0029(6) 0.0108(6) O02W 0.0234(8) 0.0348(9) 0.0238(8) 0.0154(7) 0.0045(6) 0.0078(7) O03W 0.0303(8) 0.0187(7) 0.0166(7) 0.0025(6) 0.0007(6) 0.0093(6) O04W 0.0349(10) 0.0198(7) 0.0213(8) -0.0004(6) 0.0049(7) 0.0065(7) O05W 0.0255(9) 0.0167(7) 0.0701(16) 0.0124(9) 0.0025(9) 0.0091(7) O06W 0.0254(8) 0.0241(8) 0.0270(9) 0.0106(7) -0.0007(7) 0.0047(7) O10 0.0205(7) 0.0170(6) 0.0125(6) 0.0049(5) 0.0040(5) 0.0109(5) C11 0.0146(7) 0.0148(7) 0.0112(7) 0.0038(6) 0.0021(6) 0.0089(6) C12 0.0134(7) 0.0139(7) 0.0117(7) 0.0026(6) 0.0011(6) 0.0073(6) C13 0.0157(7) 0.0144(7) 0.0118(7) 0.0032(6) 0.0036(6) 0.0075(6) C14 0.0162(8) 0.0158(7) 0.0123(7) 0.0034(6) 0.0030(6) 0.0088(6) C15 0.0157(8) 0.0139(7) 0.0137(7) 0.0026(6) 0.0028(6) 0.0081(6) C16 0.0139(7) 0.0147(7) 0.0134(7) 0.0048(6) 0.0028(6) 0.0087(6) S1 0.0186(2) 0.01415(18) 0.01162(18) 0.00268(15) 0.00375(15) 0.00898(16) O11 0.0247(7) 0.0175(6) 0.0144(6) 0.0025(5) 0.0030(5) 0.0132(6) O12 0.0266(8) 0.0236(7) 0.0159(7) 0.0030(6) -0.0008(6) 0.0153(6) O13 0.0260(8) 0.0190(7) 0.0177(7) 0.0033(6) 0.0101(6) 0.0050(6) C10 0.0142(7) 0.0127(7) 0.0150(8) 0.0034(6) 0.0019(6) 0.0062(6) O20 0.0302(8) 0.0280(8) 0.0146(6) 0.0092(6) 0.0080(6) 0.0216(7) C21 0.0168(8) 0.0123(7) 0.0134(7) 0.0026(6) 0.0016(6) 0.0077(6) C22 0.0168(8) 0.0133(7) 0.0153(8) 0.0030(6) 0.0038(6) 0.0081(6) C23 0.0183(8) 0.0181(8) 0.0166(8) 0.0046(7) 0.0017(6) 0.0104(7) C24 0.0213(9) 0.0219(9) 0.0151(8) 0.0067(7) 0.0042(7) 0.0135(7) C25 0.0194(8) 0.0173(8) 0.0156(8) 0.0057(6) 0.0048(6) 0.0107(7) C26 0.0140(7) 0.0123(7) 0.0128(7) 0.0024(6) 0.0011(6) 0.0065(6) S2 0.0293(3) 0.0365(3) 0.0216(2) 0.0149(2) 0.0079(2) 0.0234(2) O21 0.0400(10) 0.0331(9) 0.0326(10) 0.0177(8) 0.0108(8) 0.0273(8) O22 0.0456(13) 0.116(3) 0.0549(15) 0.0653(18) 0.0354(12) 0.0559(16) O23 0.0601(15) 0.0404(12) 0.0342(11) 0.0040(9) -0.0184(11) 0.0279(11) C20 0.0184(8) 0.0151(8) 0.0165(8) 0.0016(6) 0.0043(6) 0.0087(7) O30 0.0217(7) 0.0230(7) 0.0158(6) 0.0056(6) 0.0006(5) 0.0120(6) C31 0.0175(8) 0.0171(8) 0.0136(7) 0.0047(6) 0.0037(6) 0.0101(7) C32 0.0197(8) 0.0166(8) 0.0172(8) 0.0061(7) 0.0076(7) 0.0106(7) C33 0.0180(8) 0.0164(8) 0.0189(9) 0.0030(7) 0.0047(7) 0.0086(7) C34 0.0165(8) 0.0189(8) 0.0139(8) 0.0022(6) 0.0022(6) 0.0091(7) C35 0.0166(8) 0.0176(8) 0.0147(8) 0.0056(6) 0.0037(6) 0.0091(7) C36 0.0152(7) 0.0145(7) 0.0127(7) 0.0030(6) 0.0030(6) 0.0077(6) S3 0.0174(2) 0.0283(3) 0.0144(2) -0.00072(19) 0.00017(16) 0.0114(2) O31 0.0329(9) 0.0373(10) 0.0191(8) 0.0054(7) -0.0025(7) 0.0195(8) O32 0.0232(8) 0.0342(9) 0.0180(7) -0.0053(7) 0.0001(6) 0.0133(7) O33 0.0170(7) 0.0436(11) 0.0232(8) 0.0004(8) 0.0030(6) 0.0122(7) C30 0.0279(10) 0.0203(9) 0.0235(10) 0.0116(8) 0.0146(8) 0.0155(8) O40 0.0227(8) 0.0214(7) 0.0197(7) -0.0004(6) 0.0079(6) 0.0047(6) C41 0.0193(8) 0.0167(8) 0.0165(8) 0.0067(7) 0.0060(7) 0.0095(7) C42 0.0167(8) 0.0158(7) 0.0170(8) 0.0081(6) 0.0053(6) 0.0093(6) C43 0.0172(8) 0.0142(7) 0.0192(8) 0.0050(7) 0.0043(7) 0.0084(6) C44 0.0169(8) 0.0155(8) 0.0223(9) 0.0059(7) 0.0048(7) 0.0080(7) C45 0.0200(9) 0.0150(8) 0.0240(10) 0.0071(7) 0.0075(7) 0.0095(7) C46 0.0209(9) 0.0162(8) 0.0209(9) 0.0092(7) 0.0088(7) 0.0115(7) S4 0.0168(2) 0.0155(2) 0.0272(3) 0.00317(19) 0.00363(19) 0.00660(17) O41 0.0256(8) 0.0249(8) 0.0254(9) -0.0002(7) 0.0075(7) 0.0048(7) O42 0.0260(8) 0.0159(7) 0.0369(10) 0.0069(7) 0.0135(7) 0.0058(6) O43 0.0260(9) 0.0272(9) 0.0548(14) -0.0020(9) -0.0119(9) 0.0138(8) C40 0.0161(8) 0.0160(8) 0.0172(8) 0.0072(6) 0.0038(6) 0.0093(6) P1 0.0177(2) 0.01280(19) 0.0131(2) 0.00506(16) 0.00376(16) 0.00829(17) C51 0.0206(9) 0.0162(8) 0.0174(8) 0.0044(7) 0.0001(7) 0.0091(7) C52 0.0281(11) 0.0227(10) 0.0251(11) 0.0126(9) -0.0024(9) 0.0080(8) C53 0.0357(13) 0.0287(12) 0.0302(13) 0.0116(10) -0.0073(10) 0.0131(10) C54 0.0331(13) 0.0366(14) 0.0301(13) 0.0034(11) -0.0072(10) 0.0204(11) C55 0.0216(11) 0.0453(15) 0.0258(12) 0.0051(11) 0.0012(9) 0.0165(11) C56 0.0216(10) 0.0322(11) 0.0207(10) 0.0072(9) 0.0046(8) 0.0147(9) C61 0.0180(8) 0.0157(8) 0.0162(8) 0.0073(6) 0.0047(6) 0.0092(6) C62 0.0336(12) 0.0243(10) 0.0266(11) 0.0149(9) 0.0171(9) 0.0194(9) C63 0.0316(12) 0.0311(11) 0.0249(11) 0.0174(9) 0.0160(9) 0.0172(10) C64 0.0241(10) 0.0210(9) 0.0219(10) 0.0128(8) 0.0009(8) 0.0060(8) C65 0.0408(13) 0.0131(8) 0.0174(9) 0.0054(7) -0.0011(9) 0.0090(8) C66 0.0302(11) 0.0140(8) 0.0146(8) 0.0039(7) 0.0014(7) 0.0089(7) C71 0.0197(8) 0.0140(7) 0.0151(8) 0.0049(6) 0.0059(6) 0.0078(6) C72 0.0216(9) 0.0200(8) 0.0148(8) 0.0069(7) 0.0047(7) 0.0127(7) C73 0.0222(9) 0.0225(9) 0.0232(10) 0.0106(8) 0.0093(8) 0.0118(8) C74 0.0283(11) 0.0232(10) 0.0207(10) 0.0084(8) 0.0140(8) 0.0095(8) C75 0.0309(12) 0.0272(11) 0.0191(10) -0.0010(9) 0.0097(9) 0.0063(9) C76 0.0236(10) 0.0201(9) 0.0180(9) -0.0001(7) 0.0058(8) 0.0029(8) C80 0.0216(9) 0.0134(7) 0.0138(8) 0.0047(6) 0.0036(6) 0.0092(7) C81 0.0182(8) 0.0118(7) 0.0142(7) 0.0028(6) 0.0017(6) 0.0081(6) C82 0.0198(8) 0.0165(8) 0.0193(9) 0.0076(7) 0.0066(7) 0.0103(7) C83 0.0182(8) 0.0153(8) 0.0205(9) 0.0064(7) 0.0039(7) 0.0098(7) N1 0.0558(17) 0.0338(13) 0.0386(14) -0.0058(11) -0.0152(12) 0.0298(12) N2 0.0355(11) 0.0311(10) 0.0227(9) 0.0072(8) 0.0057(8) 0.0215(9) C1 0.097(4) 0.050(2) 0.109(5) -0.033(3) -0.067(4) 0.042(3) C2 0.0311(13) 0.0306(13) 0.0469(17) 0.0043(12) 0.0018(12) 0.0192(11) C3 0.0407(15) 0.0509(18) 0.0309(13) 0.0092(13) 0.0094(12) 0.0321(14) C4 0.067(2) 0.055(2) 0.0253(13) 0.0031(13) 0.0046(13) 0.0475(19) C5 0.0556(18) 0.0355(14) 0.0205(11) 0.0056(10) 0.0051(11) 0.0267(13) C6 0.057(2) 0.0277(13) 0.0378(17) 0.0052(12) 0.0087(15) 0.0090(14) O07W 0.0255(12) 0.089(3) 0.170(4) 0.096(3) -0.0041(18) 0.0058(14) O08W 0.0278(9) 0.0486(12) 0.0297(10) 0.0141(9) 0.0053(7) 0.0195(9) O09W 0.0378(12) 0.0585(16) 0.125(3) 0.0720(19) 0.0425(16) 0.0304(12) O10W 0.0367(10) 0.0290(9) 0.0268(9) 0.0121(8) 0.0044(8) 0.0086(8) O11W 0.0550(16) 0.083(2) 0.111(3) 0.075(2) 0.0428(17) 0.0536(16) O12W 0.0290(10) 0.0353(11) 0.0601(15) 0.0199(11) 0.0136(10) 0.0173(9) O13W 0.0323(9) 0.0203(7) 0.0305(9) 0.0072(7) 0.0073(7) 0.0104(7) O14W 0.0284(19) 0.043(2) 0.034(2) 0.0114(18) 0.0036(16) 0.0168(17) _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 O13 2.3301(16) 2_765 ? Gd1 O02W 2.3677(19) . ? Gd1 O11 2.3809(15) . ? Gd1 O05W 2.3855(19) . ? Gd1 O06W 2.3891(18) . ? Gd1 O01W 2.4075(18) . ? Gd1 O03W 2.4152(18) . ? Gd1 O04W 2.4403(19) . ? O01W H01A 0.8500 . ? O01W H01B 0.8500 . ? O02W H02A 0.8500 . ? O02W H02B 0.8500 . ? O03W H03A 0.8500 . ? O03W H03B 0.8500 . ? O04W H04A 0.8501 . ? O04W H04B 0.8500 . ? O05W H05A 0.8499 . ? O05W H05B 0.8501 . ? O06W H06A 0.8500 . ? O06W H06B 0.8500 . ? O10 C11 1.334(2) . ? C11 C16 1.412(3) . ? C11 C12 1.418(3) . ? C12 C13 1.391(3) . ? C12 C10 1.518(3) . ? C13 C14 1.398(3) . ? C13 H13 0.9500 . ? C14 C15 1.388(3) . ? C14 S1 1.743(2) . ? C15 C16 1.390(3) . ? C15 H15 0.9500 . ? C16 C40 1.519(3) . ? S1 O12 1.4566(17) . ? S1 O13 1.4635(17) . ? S1 O11 1.4641(16) . ? O13 Gd1 2.3300(16) 2_765 ? C10 C26 1.519(3) . ? C10 H101 0.9900 . ? C10 H102 0.9900 . ? O20 C21 1.348(2) . ? O20 H20 0.8500 . ? O20 H20' 0.8501 . ? C21 C26 1.401(3) . ? C21 C22 1.412(3) . ? C22 C23 1.391(3) . ? C22 C20 1.513(3) . ? C23 C24 1.394(3) . ? C23 H23 0.9500 . ? C24 C25 1.392(3) . ? C24 S2 1.758(2) . ? C25 C26 1.392(3) . ? C25 H25 0.9500 . ? S2 O22 1.447(2) . ? S2 O21 1.456(2) . ? S2 O23 1.457(3) . ? C20 C36 1.523(3) . ? C20 H201 0.9900 . ? C20 H202 0.9900 . ? O30 C31 1.367(3) . ? O30 H30 0.8500 . ? O30 H30' 0.8500 . ? C31 C36 1.403(3) . ? C31 C32 1.410(3) . ? C32 C33 1.390(3) . ? C32 C30 1.517(3) . ? C33 C34 1.394(3) . ? C33 H33 0.9500 . ? C34 C35 1.380(3) . ? C34 S3 1.768(2) . ? C35 C36 1.397(3) . ? C35 H35 0.9500 . ? S3 O33 1.449(2) . ? S3 O31 1.461(2) . ? S3 O32 1.4640(19) . ? C30 C46 1.523(3) . ? C30 H301 0.9900 . ? C30 H302 0.9900 . ? O40 C41 1.351(3) . ? O40 H40 0.8500 . ? O40 H40' 0.8499 . ? C41 C42 1.401(3) . ? C41 C46 1.411(3) . ? C42 C43 1.394(3) . ? C42 C40 1.515(3) . ? C43 C44 1.388(3) . ? C43 H43 0.9500 . ? C44 C45 1.396(3) . ? C44 S4 1.761(2) . ? C45 C46 1.389(3) . ? C45 H45 0.9500 . ? S4 O43 1.448(2) . ? S4 O41 1.460(2) . ? S4 O42 1.464(2) . ? C40 H401 0.9900 . ? C40 H402 0.9900 . ? P1 C51 1.791(2) . ? P1 C61 1.793(2) . ? P1 C71 1.794(2) . ? P1 C80 1.812(2) . ? C51 C56 1.391(3) . ? C51 C52 1.407(3) . ? C52 C53 1.389(4) . ? C52 H52 0.9500 . ? C53 C54 1.394(5) . ? C53 H53 0.9500 . ? C54 C55 1.375(4) . ? C54 H54 0.9500 . ? C55 C56 1.400(4) . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ? C61 C62 1.390(3) . ? C61 C66 1.395(3) . ? C62 C63 1.390(3) . ? C62 H62 0.9500 . ? C63 C64 1.391(4) . ? C63 H63 0.9500 . ? C64 C65 1.383(4) . ? C64 H64 0.9500 . ? C65 C66 1.394(3) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C71 C76 1.393(3) . ? C71 C72 1.395(3) . ? C72 C73 1.391(3) . ? C72 H72 0.9500 . ? C73 C74 1.386(4) . ? C73 H73 0.9500 . ? C74 C75 1.385(4) . ? C74 H74 0.9500 . ? C75 C76 1.391(3) . ? C75 H75 0.9500 . ? C76 H76 0.9500 . ? C80 C81 1.505(3) . ? C80 H801 0.9900 . ? C80 H802 0.9900 . ? C81 C82 1.391(3) . ? C81 C83 1.394(3) 2_566 ? C82 C83 1.386(3) . ? C82 H82 0.9500 . ? C83 C81 1.394(3) 2_566 ? C83 H83 0.9500 . ? N1 C2 1.321(4) . ? N1 C4 1.386(5) . ? N1 C1 1.448(5) . ? N2 C2 1.315(4) . ? N2 C3 1.380(4) . ? N2 C5 1.471(4) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2 0.9500 . ? C3 C4 1.338(5) . ? C3 H3 0.9500 . ? C4 H4 0.9500 . ? C5 C6 1.492(5) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? O07W H07A 0.8500 . ? O07W H07B 0.8500 . ? O08W H08A 0.8499 . ? O08W H08B 0.8500 . ? O09W H09A 0.8500 . ? O09W H09B 0.8499 . ? O10W H10A 0.8500 . ? O10W H10B 0.8499 . ? O11W H11A 0.8499 . ? O11W H11B 0.8500 . ? O12W H12A 0.8500 . ? O12W H12B 0.8501 . ? O13W H13A 0.8500 . ? O13W H13B 0.8500 . ? O14W H14A 0.8500 . ? O14W H14B 0.8501 . ? 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 O13 Gd1 O02W 145.94(6) 2_765 . ? O13 Gd1 O11 79.35(6) 2_765 . ? O02W Gd1 O11 77.71(6) . . ? O13 Gd1 O05W 101.17(7) 2_765 . ? O02W Gd1 O05W 85.34(9) . . ? O11 Gd1 O05W 147.23(7) . . ? O13 Gd1 O06W 142.89(6) 2_765 . ? O02W Gd1 O06W 71.15(7) . . ? O11 Gd1 O06W 121.38(6) . . ? O05W Gd1 O06W 77.73(7) . . ? O13 Gd1 O01W 75.55(6) 2_765 . ? O02W Gd1 O01W 74.80(6) . . ? O11 Gd1 O01W 76.36(6) . . ? O05W Gd1 O01W 72.19(7) . . ? O06W Gd1 O01W 135.82(6) . . ? O13 Gd1 O03W 85.78(7) 2_765 . ? O02W Gd1 O03W 111.02(7) . . ? O11 Gd1 O03W 73.40(6) . . ? O05W Gd1 O03W 139.31(7) . . ? O06W Gd1 O03W 73.42(6) . . ? O01W Gd1 O03W 146.86(6) . . ? O13 Gd1 O04W 68.70(6) 2_765 . ? O02W Gd1 O04W 143.42(7) . . ? O11 Gd1 O04W 134.82(6) . . ? O05W Gd1 O04W 72.38(8) . . ? O06W Gd1 O04W 75.90(7) . . ? O01W Gd1 O04W 122.44(7) . . ? O03W Gd1 O04W 73.18(7) . . ? Gd1 O01W H01A 127.9 . . ? Gd1 O01W H01B 114.6 . . ? H01A O01W H01B 108.4 . . ? Gd1 O02W H02A 124.8 . . ? Gd1 O02W H02B 125.2 . . ? H02A O02W H02B 108.4 . . ? Gd1 O03W H03A 106.1 . . ? Gd1 O03W H03B 108.0 . . ? H03A O03W H03B 108.2 . . ? Gd1 O04W H04A 102.4 . . ? Gd1 O04W H04B 123.6 . . ? H04A O04W H04B 108.3 . . ? Gd1 O05W H05A 107.9 . . ? Gd1 O05W H05B 111.4 . . ? H05A O05W H05B 107.7 . . ? Gd1 O06W H06A 134.3 . . ? Gd1 O06W H06B 112.6 . . ? H06A O06W H06B 108.2 . . ? O10 C11 C16 119.67(17) . . ? O10 C11 C12 120.08(17) . . ? C16 C11 C12 120.21(17) . . ? C13 C12 C11 119.37(17) . . ? C13 C12 C10 119.80(17) . . ? C11 C12 C10 120.82(17) . . ? C12 C13 C14 119.77(18) . . ? C12 C13 H13 120.1 . . ? C14 C13 H13 120.1 . . ? C15 C14 C13 121.09(18) . . ? C15 C14 S1 119.20(15) . . ? C13 C14 S1 119.71(15) . . ? C14 C15 C16 120.25(18) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C15 C16 C11 119.29(18) . . ? C15 C16 C40 119.38(17) . . ? C11 C16 C40 121.28(17) . . ? O12 S1 O13 112.22(11) . . ? O12 S1 O11 112.30(10) . . ? O13 S1 O11 111.57(10) . . ? O12 S1 C14 108.33(10) . . ? O13 S1 C14 105.63(10) . . ? O11 S1 C14 106.32(9) . . ? S1 O11 Gd1 148.02(10) . . ? S1 O13 Gd1 156.93(10) . 2_765 ? C12 C10 C26 113.74(16) . . ? C12 C10 H101 108.8 . . ? C26 C10 H101 108.8 . . ? C12 C10 H102 108.8 . . ? C26 C10 H102 108.8 . . ? H101 C10 H102 107.7 . . ? C21 O20 H20 109.5 . . ? C21 O20 H20' 109.5 . . ? H20 O20 H20' 109.4 . . ? O20 C21 C26 121.27(17) . . ? O20 C21 C22 117.62(18) . . ? C26 C21 C22 121.11(18) . . ? C23 C22 C21 119.02(18) . . ? C23 C22 C20 120.89(18) . . ? C21 C22 C20 119.81(18) . . ? C22 C23 C24 120.08(19) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C25 C24 C23 120.33(19) . . ? C25 C24 S2 121.56(16) . . ? C23 C24 S2 117.80(16) . . ? C24 C25 C26 120.89(19) . . ? C24 C25 H25 119.6 . . ? C26 C25 H25 119.6 . . ? C25 C26 C21 118.46(17) . . ? C25 C26 C10 120.52(17) . . ? C21 C26 C10 121.01(17) . . ? O22 S2 O21 111.74(16) . . ? O22 S2 O23 111.3(2) . . ? O21 S2 O23 112.91(14) . . ? O22 S2 C24 106.61(12) . . ? O21 S2 C24 106.85(11) . . ? O23 S2 C24 107.06(12) . . ? C22 C20 C36 109.83(16) . . ? C22 C20 H201 109.7 . . ? C36 C20 H201 109.7 . . ? C22 C20 H202 109.7 . . ? C36 C20 H202 109.7 . . ? H201 C20 H202 108.2 . . ? C31 O30 H30 109.5 . . ? C31 O30 H30' 109.6 . . ? H30 O30 H30' 109.4 . . ? O30 C31 C36 119.61(18) . . ? O30 C31 C32 119.37(18) . . ? C36 C31 C32 121.02(19) . . ? C33 C32 C31 118.58(19) . . ? C33 C32 C30 119.1(2) . . ? C31 C32 C30 122.1(2) . . ? C32 C33 C34 120.43(19) . . ? C32 C33 H33 119.8 . . ? C34 C33 H33 119.8 . . ? C35 C34 C33 120.74(19) . . ? C35 C34 S3 120.51(16) . . ? C33 C34 S3 118.74(16) . . ? C34 C35 C36 120.34(19) . . ? C34 C35 H35 119.8 . . ? C36 C35 H35 119.8 . . ? C35 C36 C31 118.87(18) . . ? C35 C36 C20 118.73(18) . . ? C31 C36 C20 122.30(18) . . ? O33 S3 O31 113.39(13) . . ? O33 S3 O32 113.11(12) . . ? O31 S3 O32 112.16(12) . . ? O33 S3 C34 105.99(11) . . ? O31 S3 C34 105.41(11) . . ? O32 S3 C34 105.97(10) . . ? C32 C30 C46 110.07(17) . . ? C32 C30 H301 109.6 . . ? C46 C30 H301 109.6 . . ? C32 C30 H302 109.6 . . ? C46 C30 H302 109.6 . . ? H301 C30 H302 108.2 . . ? C41 O40 H40 109.5 . . ? C41 O40 H40' 109.4 . . ? H40 O40 H40' 109.5 . . ? O40 C41 C42 120.86(19) . . ? O40 C41 C46 118.15(18) . . ? C42 C41 C46 120.98(19) . . ? C43 C42 C41 118.98(19) . . ? C43 C42 C40 119.62(18) . . ? C41 C42 C40 121.39(19) . . ? C44 C43 C42 120.47(19) . . ? C44 C43 H43 119.8 . . ? C42 C43 H43 119.8 . . ? C43 C44 C45 120.3(2) . . ? C43 C44 S4 120.18(16) . . ? C45 C44 S4 119.49(16) . . ? C46 C45 C44 120.6(2) . . ? C46 C45 H45 119.7 . . ? C44 C45 H45 119.7 . . ? C45 C46 C41 118.65(19) . . ? C45 C46 C30 121.75(19) . . ? C41 C46 C30 119.4(2) . . ? O43 S4 O41 111.89(15) . . ? O43 S4 O42 112.21(14) . . ? O41 S4 O42 112.09(12) . . ? O43 S4 C44 106.50(11) . . ? O41 S4 C44 106.90(11) . . ? O42 S4 C44 106.81(11) . . ? C42 C40 C16 114.80(16) . . ? C42 C40 H401 108.6 . . ? C16 C40 H401 108.6 . . ? C42 C40 H402 108.6 . . ? C16 C40 H402 108.6 . . ? H401 C40 H402 107.5 . . ? C51 P1 C61 109.73(10) . . ? C51 P1 C71 107.23(10) . . ? C61 P1 C71 111.80(9) . . ? C51 P1 C80 111.31(10) . . ? C61 P1 C80 107.00(10) . . ? C71 P1 C80 109.81(10) . . ? C56 C51 C52 120.3(2) . . ? C56 C51 P1 120.91(17) . . ? C52 C51 P1 118.79(18) . . ? C53 C52 C51 119.3(3) . . ? C53 C52 H52 120.4 . . ? C51 C52 H52 120.4 . . ? C52 C53 C54 120.1(3) . . ? C52 C53 H53 119.9 . . ? C54 C53 H53 119.9 . . ? C55 C54 C53 120.6(2) . . ? C55 C54 H54 119.7 . . ? C53 C54 H54 119.7 . . ? C54 C55 C56 120.2(3) . . ? C54 C55 H55 119.9 . . ? C56 C55 H55 119.9 . . ? C51 C56 C55 119.5(2) . . ? C51 C56 H56 120.2 . . ? C55 C56 H56 120.2 . . ? C62 C61 C66 120.21(19) . . ? C62 C61 P1 119.42(16) . . ? C66 C61 P1 120.32(16) . . ? C61 C62 C63 120.0(2) . . ? C61 C62 H62 120.0 . . ? C63 C62 H62 120.0 . . ? C62 C63 C64 119.9(2) . . ? C62 C63 H63 120.0 . . ? C64 C63 H63 120.0 . . ? C65 C64 C63 120.1(2) . . ? C65 C64 H64 119.9 . . ? C63 C64 H64 119.9 . . ? C64 C65 C66 120.3(2) . . ? C64 C65 H65 119.8 . . ? C66 C65 H65 119.8 . . ? C65 C66 C61 119.4(2) . . ? C65 C66 H66 120.3 . . ? C61 C66 H66 120.3 . . ? C76 C71 C72 120.38(19) . . ? C76 C71 P1 120.07(17) . . ? C72 C71 P1 119.53(15) . . ? C73 C72 C71 119.5(2) . . ? C73 C72 H72 120.2 . . ? C71 C72 H72 120.2 . . ? C74 C73 C72 120.3(2) . . ? C74 C73 H73 119.9 . . ? C72 C73 H73 119.9 . . ? C75 C74 C73 119.8(2) . . ? C75 C74 H74 120.1 . . ? C73 C74 H74 120.1 . . ? C74 C75 C76 120.7(2) . . ? C74 C75 H75 119.6 . . ? C76 C75 H75 119.6 . . ? C75 C76 C71 119.2(2) . . ? C75 C76 H76 120.4 . . ? C71 C76 H76 120.4 . . ? C81 C80 P1 114.21(14) . . ? C81 C80 H801 108.7 . . ? P1 C80 H801 108.7 . . ? C81 C80 H802 108.7 . . ? P1 C80 H802 108.7 . . ? H801 C80 H802 107.6 . . ? C82 C81 C83 118.87(18) . 2_566 ? C82 C81 C80 119.21(18) . . ? C83 C81 C80 121.93(18) 2_566 . ? C83 C82 C81 120.86(19) . . ? C83 C82 H82 119.6 . . ? C81 C82 H82 119.6 . . ? C82 C83 C81 120.27(18) . 2_566 ? C82 C83 H83 119.9 . . ? C81 C83 H83 119.9 2_566 . ? C2 N1 C4 108.2(3) . . ? C2 N1 C1 124.7(4) . . ? C4 N1 C1 127.0(4) . . ? C2 N2 C3 108.3(3) . . ? C2 N2 C5 125.1(3) . . ? C3 N2 C5 126.6(3) . . ? N1 C1 H1A 109.5 . . ? N1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? N1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N2 C2 N1 109.3(3) . . ? N2 C2 H2 125.3 . . ? N1 C2 H2 125.3 . . ? C4 C3 N2 107.4(3) . . ? C4 C3 H3 126.3 . . ? N2 C3 H3 126.3 . . ? C3 C4 N1 106.7(3) . . ? C3 C4 H4 126.6 . . ? N1 C4 H4 126.6 . . ? N2 C5 C6 112.1(3) . . ? N2 C5 H5A 109.2 . . ? C6 C5 H5A 109.2 . . ? N2 C5 H5B 109.2 . . ? C6 C5 H5B 109.2 . . ? H5A C5 H5B 107.9 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? H07A O07W H07B 109.2 . . ? H08A O08W H08B 108.2 . . ? H09A O09W H09B 108.6 . . ? H10A O10W H10B 108.2 . . ? H11A O11W H11B 109.1 . . ? H12A O12W H12B 108.4 . . ? H13A O13W H13B 108.2 . . ? H14A O14W H14B 107.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O10 C11 C12 C13 176.36(17) . . . . ? C16 C11 C12 C13 -1.2(3) . . . . ? O10 C11 C12 C10 -2.2(3) . . . . ? C16 C11 C12 C10 -179.81(17) . . . . ? C11 C12 C13 C14 1.2(3) . . . . ? C10 C12 C13 C14 179.82(17) . . . . ? C12 C13 C14 C15 -0.2(3) . . . . ? C12 C13 C14 S1 179.82(15) . . . . ? C13 C14 C15 C16 -0.9(3) . . . . ? S1 C14 C15 C16 179.08(15) . . . . ? C14 C15 C16 C11 0.9(3) . . . . ? C14 C15 C16 C40 -176.83(17) . . . . ? O10 C11 C16 C15 -177.45(17) . . . . ? C12 C11 C16 C15 0.2(3) . . . . ? O10 C11 C16 C40 0.3(3) . . . . ? C12 C11 C16 C40 177.85(17) . . . . ? C15 C14 S1 O12 94.54(18) . . . . ? C13 C14 S1 O12 -85.46(18) . . . . ? C15 C14 S1 O13 -145.03(17) . . . . ? C13 C14 S1 O13 34.97(19) . . . . ? C15 C14 S1 O11 -26.36(19) . . . . ? C13 C14 S1 O11 153.64(16) . . . . ? O12 S1 O11 Gd1 12.1(2) . . . . ? O13 S1 O11 Gd1 -114.86(19) . . . . ? C14 S1 O11 Gd1 130.45(18) . . . . ? O13 Gd1 O11 S1 88.0(2) 2_765 . . . ? O02W Gd1 O11 S1 -117.3(2) . . . . ? O05W Gd1 O11 S1 -177.84(17) . . . . ? O06W Gd1 O11 S1 -58.7(2) . . . . ? O01W Gd1 O11 S1 165.6(2) . . . . ? O03W Gd1 O11 S1 -0.71(18) . . . . ? O04W Gd1 O11 S1 43.1(2) . . . . ? O12 S1 O13 Gd1 -63.7(3) . . . 2_765 ? O11 S1 O13 Gd1 63.3(3) . . . 2_765 ? C14 S1 O13 Gd1 178.4(3) . . . 2_765 ? C13 C12 C10 C26 100.6(2) . . . . ? C11 C12 C10 C26 -80.8(2) . . . . ? O20 C21 C22 C23 -179.34(19) . . . . ? C26 C21 C22 C23 0.8(3) . . . . ? O20 C21 C22 C20 -5.4(3) . . . . ? C26 C21 C22 C20 174.75(18) . . . . ? C21 C22 C23 C24 2.2(3) . . . . ? C20 C22 C23 C24 -171.69(19) . . . . ? C22 C23 C24 C25 -2.8(3) . . . . ? C22 C23 C24 S2 170.87(16) . . . . ? C23 C24 C25 C26 0.3(3) . . . . ? S2 C24 C25 C26 -173.08(16) . . . . ? C24 C25 C26 C21 2.6(3) . . . . ? C24 C25 C26 C10 -178.36(19) . . . . ? O20 C21 C26 C25 176.96(19) . . . . ? C22 C21 C26 C25 -3.2(3) . . . . ? O20 C21 C26 C10 -2.1(3) . . . . ? C22 C21 C26 C10 177.81(17) . . . . ? C12 C10 C26 C25 -89.6(2) . . . . ? C12 C10 C26 C21 89.4(2) . . . . ? C25 C24 S2 O22 -26.2(3) . . . . ? C23 C24 S2 O22 160.3(2) . . . . ? C25 C24 S2 O21 -145.78(19) . . . . ? C23 C24 S2 O21 40.6(2) . . . . ? C25 C24 S2 O23 93.0(2) . . . . ? C23 C24 S2 O23 -80.6(2) . . . . ? C23 C22 C20 C36 91.3(2) . . . . ? C21 C22 C20 C36 -82.6(2) . . . . ? O30 C31 C32 C33 177.79(18) . . . . ? C36 C31 C32 C33 -0.9(3) . . . . ? O30 C31 C32 C30 -7.2(3) . . . . ? C36 C31 C32 C30 174.16(18) . . . . ? C31 C32 C33 C34 1.1(3) . . . . ? C30 C32 C33 C34 -174.06(19) . . . . ? C32 C33 C34 C35 -0.3(3) . . . . ? C32 C33 C34 S3 178.75(16) . . . . ? C33 C34 C35 C36 -0.9(3) . . . . ? S3 C34 C35 C36 -179.90(15) . . . . ? C34 C35 C36 C31 1.1(3) . . . . ? C34 C35 C36 C20 177.55(18) . . . . ? O30 C31 C36 C35 -178.92(18) . . . . ? C32 C31 C36 C35 -0.2(3) . . . . ? O30 C31 C36 C20 4.8(3) . . . . ? C32 C31 C36 C20 -176.51(18) . . . . ? C22 C20 C36 C35 -74.6(2) . . . . ? C22 C20 C36 C31 101.7(2) . . . . ? C35 C34 S3 O33 -118.49(19) . . . . ? C33 C34 S3 O33 62.5(2) . . . . ? C35 C34 S3 O31 2.0(2) . . . . ? C33 C34 S3 O31 -177.01(17) . . . . ? C35 C34 S3 O32 121.07(18) . . . . ? C33 C34 S3 O32 -57.9(2) . . . . ? C33 C32 C30 C46 74.5(2) . . . . ? C31 C32 C30 C46 -100.5(2) . . . . ? O40 C41 C42 C43 179.63(19) . . . . ? C46 C41 C42 C43 -0.8(3) . . . . ? O40 C41 C42 C40 0.8(3) . . . . ? C46 C41 C42 C40 -179.57(18) . . . . ? C41 C42 C43 C44 -0.9(3) . . . . ? C40 C42 C43 C44 177.98(19) . . . . ? C42 C43 C44 C45 0.9(3) . . . . ? C42 C43 C44 S4 -176.85(16) . . . . ? C43 C44 C45 C46 0.6(3) . . . . ? S4 C44 C45 C46 178.44(17) . . . . ? C44 C45 C46 C41 -2.2(3) . . . . ? C44 C45 C46 C30 172.9(2) . . . . ? O40 C41 C46 C45 -178.1(2) . . . . ? C42 C41 C46 C45 2.3(3) . . . . ? O40 C41 C46 C30 6.7(3) . . . . ? C42 C41 C46 C30 -172.96(19) . . . . ? C32 C30 C46 C45 -91.0(2) . . . . ? C32 C30 C46 C41 84.0(3) . . . . ? C43 C44 S4 O43 -132.3(2) . . . . ? C45 C44 S4 O43 49.9(2) . . . . ? C43 C44 S4 O41 -12.5(2) . . . . ? C45 C44 S4 O41 169.69(19) . . . . ? C43 C44 S4 O42 107.64(19) . . . . ? C45 C44 S4 O42 -70.2(2) . . . . ? C43 C42 C40 C16 91.8(2) . . . . ? C41 C42 C40 C16 -89.4(2) . . . . ? C15 C16 C40 C42 -100.7(2) . . . . ? C11 C16 C40 C42 81.6(2) . . . . ? C61 P1 C51 C56 -14.9(2) . . . . ? C71 P1 C51 C56 -136.49(19) . . . . ? C80 P1 C51 C56 103.4(2) . . . . ? C61 P1 C51 C52 165.47(18) . . . . ? C71 P1 C51 C52 43.8(2) . . . . ? C80 P1 C51 C52 -76.3(2) . . . . ? C56 C51 C52 C53 0.2(4) . . . . ? P1 C51 C52 C53 179.9(2) . . . . ? C51 C52 C53 C54 -0.7(4) . . . . ? C52 C53 C54 C55 0.8(5) . . . . ? C53 C54 C55 C56 -0.3(4) . . . . ? C52 C51 C56 C55 0.2(4) . . . . ? P1 C51 C56 C55 -179.4(2) . . . . ? C54 C55 C56 C51 -0.2(4) . . . . ? C51 P1 C61 C62 80.9(2) . . . . ? C71 P1 C61 C62 -160.24(19) . . . . ? C80 P1 C61 C62 -40.0(2) . . . . ? C51 P1 C61 C66 -96.58(19) . . . . ? C71 P1 C61 C66 22.3(2) . . . . ? C80 P1 C61 C66 142.53(18) . . . . ? C66 C61 C62 C63 1.6(4) . . . . ? P1 C61 C62 C63 -175.9(2) . . . . ? C61 C62 C63 C64 -1.2(4) . . . . ? C62 C63 C64 C65 -0.1(4) . . . . ? C63 C64 C65 C66 1.1(4) . . . . ? C64 C65 C66 C61 -0.8(4) . . . . ? C62 C61 C66 C65 -0.6(3) . . . . ? P1 C61 C66 C65 176.89(18) . . . . ? C51 P1 C71 C76 29.5(2) . . . . ? C61 P1 C71 C76 -90.8(2) . . . . ? C80 P1 C71 C76 150.60(18) . . . . ? C51 P1 C71 C72 -149.15(17) . . . . ? C61 P1 C71 C72 90.53(18) . . . . ? C80 P1 C71 C72 -28.08(19) . . . . ? C76 C71 C72 C73 -3.4(3) . . . . ? P1 C71 C72 C73 175.24(16) . . . . ? C71 C72 C73 C74 1.3(3) . . . . ? C72 C73 C74 C75 2.0(4) . . . . ? C73 C74 C75 C76 -3.3(4) . . . . ? C74 C75 C76 C71 1.2(4) . . . . ? C72 C71 C76 C75 2.2(4) . . . . ? P1 C71 C76 C75 -176.5(2) . . . . ? C51 P1 C80 C81 51.72(18) . . . . ? C61 P1 C80 C81 171.60(15) . . . . ? C71 P1 C80 C81 -66.87(17) . . . . ? P1 C80 C81 C82 -88.3(2) . . . . ? P1 C80 C81 C83 91.5(2) . . . 2_566 ? C83 C81 C82 C83 -0.3(3) 2_566 . . . ? C80 C81 C82 C83 179.45(19) . . . . ? C81 C82 C83 C81 0.3(3) . . . 2_566 ? C3 N2 C2 N1 0.9(4) . . . . ? C5 N2 C2 N1 -179.9(3) . . . . ? C4 N1 C2 N2 -0.4(4) . . . . ? C1 N1 C2 N2 177.9(4) . . . . ? C2 N2 C3 C4 -1.0(4) . . . . ? C5 N2 C3 C4 179.8(3) . . . . ? N2 C3 C4 N1 0.7(4) . . . . ? C2 N1 C4 C3 -0.2(4) . . . . ? C1 N1 C4 C3 -178.5(5) . . . . ? C2 N2 C5 C6 -101.7(4) . . . . ? C3 N2 C5 C6 77.5(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 O20 H20 O30 0.85 2.01 2.837(2) 165.4 . O20 H20' O10 0.85 1.65 2.479(2) 165.8 . O30 H30 O40 0.85 2.11 2.874(2) 149.3 . O30 H30' O20 0.85 2.06 2.837(2) 150.9 . O40 H40 O10 0.85 1.69 2.518(2) 164.1 . O40 H40' O30 0.85 2.04 2.874(2) 166.6 . O01W H01A O32 0.85 1.89 2.727(3) 167.6 1_655 O01W H01B O11W 0.85 1.90 2.732(3) 167.4 1_655 O02W H02A O08W 0.85 1.86 2.708(3) 176.4 . O02W H02B O09W 0.85 1.77 2.614(3) 176.5 . O03W H03A O12 0.85 1.87 2.719(2) 172.5 . O03W H03A O11 0.85 2.46 2.866(2) 110.5 . O03W H03B O31 0.85 1.96 2.801(3) 172.6 2_665 O04W H04A O31 0.85 1.95 2.799(3) 174.2 2_665 O04W H04B O13W 0.85 1.83 2.681(3) 174.2 2_655 O05W H05A O10W 0.85 1.82 2.669(3) 172.6 2_655 O05W H05B O12W 0.85 2.25 3.092(4) 172.5 2_655 O06W H06A O23 0.85 1.90 2.731(3) 167.0 2_665 O06W H06B O10W 0.85 2.04 2.876(3) 167.0 2_655 O06W H06B O05W 0.85 2.70 2.996(3) 101.9 . O07W H07A O22 0.85 1.79 2.634(4) 175.4 . O07W H07B O14W 0.85 2.17 3.016(7) 173.5 2_665 O08W H08A O33 0.85 1.96 2.815(3) 179.2 1_655 O08W H08B O11W 0.85 1.97 2.817(4) 179.1 1_655 O09W H09A O41 0.85 1.96 2.808(3) 179.2 . O09W H09B O21 0.85 1.90 2.753(3) 179.4 1_545 O10W H10A O41 0.85 1.96 2.807(3) 178.9 . O10W H10B O22 0.85 1.94 2.785(3) 178.9 2_665 O11W H11A O43 0.85 1.87 2.692(3) 163.5 . O11W H11B O07W 0.85 1.97 2.800(5) 164.2 1_445 O12W H12A O42 0.85 2.07 2.921(3) 176.7 . O12W H12B O07W 0.85 1.85 2.703(4) 176.2 1_445 O13W H13A O42 0.85 1.96 2.808(3) 175.9 . O13W H13B O21 0.85 1.94 2.791(3) 176.1 1_545 O14W H14A O43 0.85 2.08 2.921(5) 169.7 . O14W H14B O05W 0.85 1.92 2.757(5) 169.9 1_455 _diffrn_measured_fraction_theta_max 0.925 _diffrn_reflns_theta_full 35.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 6.851 _refine_diff_density_min -2.710 _refine_diff_density_rms 0.161 # Attachment 'Complex_IV.cif' data_080528b3 _database_code_depnum_ccdc_archive 'CCDC 728618' # 6. CRYSTALLOGRAPHY _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C28 H20 O16 S4), 4(C25 H22 P), C8 H15 N2, H18 O8 Gd, 36(H2 O)' _chemical_formula_sum 'C164 H231 Gd N2 O76 P4 S8' _chemical_formula_weight 3984.12 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_int_tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.7749(2) _cell_length_b 17.8871(4) _cell_length_c 21.7909(5) _cell_angle_alpha 100.797(2) _cell_angle_beta 100.493(2) _cell_angle_gamma 97.627(2) _cell_volume 5478.7(2) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 21126 _cell_measurement_theta_min 2.56 _cell_measurement_theta_max 51.79 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.208 _exptl_crystal_density_method ? _exptl_crystal_F_000 2089 _exptl_absorpt_coefficient_mu 3.625 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4706 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Enhance (Cu) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini-R Ultra, Ruby CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.4738 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 59744 _diffrn_reflns_av_R_equivalents 0.0553 _diffrn_reflns_av_sigmaI/netI 0.0465 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.94 _diffrn_reflns_theta_max 51.87 _reflns_number_total 11972 _reflns_number_gt 8049 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0600P)^2^+48.0000P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11972 _refine_ls_number_parameters 1140 _refine_ls_number_restraints 157 _refine_ls_R_factor_all 0.1487 _refine_ls_R_factor_gt 0.1142 _refine_ls_wR_factor_ref 0.2646 _refine_ls_wR_factor_gt 0.2475 _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_restrained_S_all 1.075 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Gd1 Gd 0.50241(12) 0.05397(9) 0.52447(8) 0.0812(5) Uani 0.50 1 d P . . O01W O 0.4262(10) 0.0769(8) 0.6193(7) 0.068(4) Uiso 0.50 1 d P . . O02W O 0.3475(16) 0.0848(13) 0.4799(11) 0.140(8) Uiso 0.50 1 d P . . O03W O 0.437(2) -0.0264(19) 0.4137(15) 0.083(9) Uiso 0.25 1 d P . . O04W O 0.5368(13) -0.0462(11) 0.5789(9) 0.102(6) Uiso 0.50 1 d P . . O05W O 0.5389(13) 0.1271(11) 0.4432(9) 0.105(6) Uiso 0.50 1 d P . . O06W O 0.6362(14) 0.0242(11) 0.4857(9) 0.114(6) Uiso 0.50 1 d P . . O07W O 0.6506(11) 0.1101(9) 0.6082(8) 0.088(5) Uiso 0.50 1 d P . 1 O08W O 0.5037(11) 0.1926(9) 0.5615(7) 0.077(4) Uiso 0.50 1 d P . 1 O09W O 0.564(3) 0.181(2) 0.6123(19) 0.111(12) Uiso 0.25 1 d P A 2 O1 O -0.0647(5) -0.0907(4) 0.1001(3) 0.0588(18) Uani 1 1 d . . . H1 H -0.1161 -0.0749 0.1018 0.088 Uiso 1 1 calc R . . C11 C -0.0024(7) -0.0586(6) 0.1544(6) 0.055(3) Uani 1 1 d . . . C12 C 0.0705(7) -0.0961(6) 0.1752(6) 0.055(3) Uani 1 1 d . . . C13 C 0.1341(8) -0.0621(6) 0.2314(6) 0.064(3) Uani 1 1 d . . . H13 H 0.1831 -0.0883 0.2457 0.076 Uiso 1 1 calc R . . C14 C 0.1286(6) 0.0088(6) 0.2673(5) 0.061(3) Uani 1 1 d D B . C15 C 0.0566(7) 0.0470(6) 0.2453(6) 0.061(3) Uani 1 1 d . . . H15 H 0.0522 0.0958 0.2697 0.073 Uiso 1 1 calc R . . C16 C -0.0079(7) 0.0158(6) 0.1895(5) 0.054(3) Uani 1 1 d . . . S1 S 0.2078(2) 0.0535(2) 0.33664(19) 0.1018(12) Uani 1 1 d D . . O11 O 0.2945(7) 0.0262(9) 0.3352(7) 0.129(5) Uiso 0.50 1 d PD B 1 O12 O 0.2205(11) 0.1355(6) 0.3421(7) 0.129(5) Uiso 0.50 1 d PD B 1 O13 O 0.1701(10) 0.0330(10) 0.3892(5) 0.129(5) Uiso 0.50 1 d PD B 1 O11' O 0.2689(9) 0.0045(7) 0.3558(6) 0.107(4) Uiso 0.50 1 d PD B 2 O12' O 0.2620(9) 0.1208(7) 0.3207(6) 0.107(4) Uiso 0.50 1 d PD B 2 O13' O 0.1591(9) 0.0839(9) 0.3842(5) 0.107(4) Uiso 0.50 1 d PD B 2 C10 C 0.0771(7) -0.1752(6) 0.1369(5) 0.058(3) Uani 1 1 d . . . H10A H 0.0540 -0.1773 0.0909 0.069 Uiso 1 1 calc R . . H10B H 0.1436 -0.1812 0.1431 0.069 Uiso 1 1 calc R . . O2 O -0.1217(5) -0.2286(4) 0.0888(3) 0.0638(19) Uani 1 1 d . . . H2 H -0.0966 -0.1813 0.0968 0.096 Uiso 1 1 calc R . . C21 C -0.0747(8) -0.2649(6) 0.1312(5) 0.058(3) Uani 1 1 d . . . C22 C -0.1252(8) -0.3268(6) 0.1474(5) 0.062(3) Uani 1 1 d . . . C23 C -0.0768(8) -0.3667(6) 0.1894(6) 0.067(3) Uani 1 1 d . . . H23 H -0.1104 -0.4083 0.2019 0.080 Uiso 1 1 calc R . . C24 C 0.0177(7) -0.3464(5) 0.2121(5) 0.069(3) Uani 1 1 d D C . C25 C 0.0672(8) -0.2833(6) 0.1963(5) 0.064(3) Uani 1 1 d . . . H25 H 0.1323 -0.2680 0.2138 0.077 Uiso 1 1 calc R . . C26 C 0.0221(8) -0.2424(6) 0.1552(5) 0.061(3) Uani 1 1 d . . . S2 S 0.0773(2) -0.4029(2) 0.2571(2) 0.1024(12) Uani 1 1 d D . . O21 O 0.1693(6) -0.3606(6) 0.2883(5) 0.097(2) Uiso 0.67 1 d PD C 1 O22 O 0.0201(7) -0.4323(6) 0.2958(5) 0.097(2) Uiso 0.67 1 d PD C 1 O23 O 0.0893(8) -0.4701(5) 0.2060(5) 0.097(2) Uiso 0.67 1 d PD C 1 O21' O 0.0382(11) -0.4826(5) 0.2342(8) 0.088(4) Uiso 0.33 1 d PD C 2 O22' O 0.1764(6) -0.3821(9) 0.2594(8) 0.088(4) Uiso 0.33 1 d PD C 2 O23' O 0.0612(12) -0.3758(10) 0.3239(5) 0.088(4) Uiso 0.33 1 d PD C 2 C20 C -0.2295(7) -0.3519(5) 0.1214(5) 0.062(3) Uani 1 1 d . . . H20A H -0.2473 -0.4054 0.1263 0.074 Uiso 1 1 calc R . . H20B H -0.2425 -0.3527 0.0750 0.074 Uiso 1 1 calc R . . O3 O -0.3026(5) -0.2297(4) 0.0705(3) 0.0629(19) Uani 1 1 d . . . H3 H -0.2513 -0.2442 0.0658 0.094 Uiso 1 1 calc R . . C31 C -0.3199(7) -0.2404(6) 0.1268(5) 0.056(3) Uani 1 1 d . . . C32 C -0.3714(7) -0.1909(6) 0.1580(5) 0.058(3) Uani 1 1 d . . . C33 C -0.3969(7) -0.2078(6) 0.2128(6) 0.067(3) Uani 1 1 d . . . H33 H -0.4347 -0.1764 0.2331 0.080 Uiso 1 1 calc R . . C34 C -0.3702(6) -0.2680(5) 0.2396(5) 0.064(3) Uani 1 1 d D D . C35 C -0.3158(7) -0.3141(6) 0.2085(5) 0.063(3) Uani 1 1 d . . . H35 H -0.2953 -0.3551 0.2264 0.075 Uiso 1 1 calc R . . C36 C -0.2911(7) -0.3020(6) 0.1525(5) 0.057(3) Uani 1 1 d . . . S3 S -0.4077(2) -0.2877(2) 0.30644(18) 0.0929(11) Uani 1 1 d D . . O31 O -0.4708(11) -0.2371(9) 0.3227(7) 0.146(5) Uiso 0.50 1 d PD D 1 O32 O -0.4604(12) -0.3680(7) 0.2852(7) 0.146(5) Uiso 0.50 1 d PD D 1 O33 O -0.3295(9) -0.2849(11) 0.3558(6) 0.146(5) Uiso 0.50 1 d PD D 1 O31' O -0.3739(9) -0.3535(6) 0.3222(6) 0.081(3) Uiso 0.50 1 d PD D 2 O32' O -0.3665(9) -0.2184(6) 0.3579(5) 0.081(3) Uiso 0.50 1 d PD D 2 O33' O -0.5075(6) -0.2931(7) 0.2941(6) 0.081(3) Uiso 0.50 1 d PD D 2 C30 C -0.3943(7) -0.1188(6) 0.1361(5) 0.061(3) Uani 1 1 d . . . H30A H -0.4575 -0.1113 0.1421 0.073 Uiso 1 1 calc R . . H30B H -0.3944 -0.1251 0.0899 0.073 Uiso 1 1 calc R . . O4 O -0.2325(4) -0.0628(4) 0.0946(3) 0.0583(18) Uani 1 1 d . . . H4 H -0.2597 -0.1096 0.0868 0.087 Uiso 1 1 calc R . . C41 C -0.2415(7) -0.0260(6) 0.1527(5) 0.054(3) Uani 1 1 d . . . C42 C -0.1727(6) 0.0357(6) 0.1893(5) 0.050(3) Uani 1 1 d . . . C43 C -0.1866(7) 0.0744(6) 0.2466(6) 0.061(3) Uani 1 1 d . . . H43 H -0.1401 0.1160 0.2718 0.073 Uiso 1 1 calc R . . C44 C -0.2668(8) 0.0540(6) 0.2683(5) 0.063(3) Uani 1 1 d . . . C45 C -0.3342(8) -0.0075(6) 0.2313(6) 0.067(3) Uani 1 1 d . . . H45 H -0.3889 -0.0219 0.2464 0.081 Uiso 1 1 calc R . . C46 C -0.3237(7) -0.0481(6) 0.1733(5) 0.056(3) Uani 1 1 d . . . S4 S -0.2845(3) 0.1077(2) 0.34017(19) 0.0945(11) Uani 1 1 d . . . O41 O -0.3535(7) 0.0647(6) 0.3601(5) 0.128(4) Uani 1 1 d . . . O42 O -0.1951(9) 0.1309(9) 0.3842(6) 0.190(7) Uani 1 1 d . . . O43 O -0.3105(14) 0.1776(7) 0.3260(7) 0.211(8) Uani 1 1 d . . . C40 C -0.0854(6) 0.0575(6) 0.1661(5) 0.058(3) Uani 1 1 d . . . H40A H -0.0635 0.1140 0.1809 0.069 Uiso 1 1 calc R . . H40B H -0.1000 0.0455 0.1187 0.069 Uiso 1 1 calc R . . P1A P 0.3145(2) 0.48487(16) 0.13896(16) 0.0694(9) Uani 1 1 d . . . C10A C 0.3248(8) 0.5844(6) 0.1806(6) 0.071(3) Uani 1 1 d . . . H10C H 0.2727 0.5890 0.2032 0.085 Uiso 1 1 calc R . . H10D H 0.3840 0.5993 0.2131 0.085 Uiso 1 1 calc R . . C11A C 0.3228(8) 0.6389(6) 0.1355(5) 0.063(3) Uani 1 1 d . . . C12A C 0.2365(8) 0.6566(6) 0.1067(6) 0.072(3) Uani 1 1 d . . . H12A H 0.1808 0.6390 0.1196 0.086 Uiso 1 1 calc R . . C13A C 0.2333(8) 0.6996(6) 0.0595(6) 0.069(3) Uani 1 1 d . . . H13A H 0.1753 0.7111 0.0402 0.083 Uiso 1 1 calc R . . C14A C 0.3121(9) 0.7252(6) 0.0413(6) 0.071(3) Uani 1 1 d . . . H14A H 0.3086 0.7526 0.0078 0.086 Uiso 1 1 calc R . . C15A C 0.3984(8) 0.7118(6) 0.0708(6) 0.065(3) Uani 1 1 d . . . H15A H 0.4540 0.7326 0.0593 0.078 Uiso 1 1 calc R . . C16A C 0.4026(7) 0.6682(6) 0.1169(6) 0.064(3) Uani 1 1 d . . . H16A H 0.4614 0.6580 0.1363 0.077 Uiso 1 1 calc R . . C21A C 0.4181(9) 0.4723(7) 0.1086(7) 0.077(4) Uani 1 1 d . . . C22A C 0.5046(8) 0.5004(6) 0.1501(8) 0.088(4) Uani 1 1 d . . . H22A H 0.5101 0.5307 0.1918 0.106 Uiso 1 1 calc R . . C23A C 0.5828(9) 0.4814(8) 0.1269(11) 0.113(6) Uani 1 1 d . . . H23A H 0.6429 0.4994 0.1539 0.136 Uiso 1 1 calc R . . C24A C 0.5767(14) 0.4382(9) 0.0672(11) 0.111(6) Uani 1 1 d . . . H24A H 0.6317 0.4267 0.0535 0.133 Uiso 1 1 calc R . . C25A C 0.4911(15) 0.4116(10) 0.0272(9) 0.129(6) Uani 1 1 d . . . H25A H 0.4864 0.3824 -0.0148 0.154 Uiso 1 1 calc R . . C26A C 0.4110(10) 0.4275(8) 0.0484(7) 0.099(5) Uani 1 1 d . . . H26A H 0.3512 0.4075 0.0214 0.119 Uiso 1 1 calc R . . C31A C 0.3070(8) 0.4234(7) 0.1936(7) 0.078(4) Uani 1 1 d . . . C32A C 0.2475(10) 0.4321(8) 0.2348(7) 0.094(4) Uani 1 1 d . . . H32A H 0.2094 0.4709 0.2339 0.113 Uiso 1 1 calc R . . C33A C 0.2427(12) 0.3840(11) 0.2785(8) 0.114(5) Uani 1 1 d . . . H33A H 0.2029 0.3906 0.3081 0.136 Uiso 1 1 calc R . . C34A C 0.2970(16) 0.3266(12) 0.2776(11) 0.141(8) Uani 1 1 d . . . H34A H 0.2924 0.2919 0.3054 0.169 Uiso 1 1 calc R . . C35A C 0.3545(12) 0.3197(10) 0.2389(11) 0.126(7) Uani 1 1 d . . . H35A H 0.3933 0.2814 0.2401 0.151 Uiso 1 1 calc R . . C36A C 0.3595(8) 0.3663(8) 0.1968(8) 0.099(5) Uani 1 1 d . . . H36A H 0.4011 0.3591 0.1686 0.118 Uiso 1 1 calc R . . C41A C 0.2135(8) 0.4616(6) 0.0745(6) 0.065(3) Uani 1 1 d . . . C42A C 0.1339(8) 0.4147(6) 0.0789(6) 0.069(3) Uani 1 1 d . . . H42A H 0.1324 0.3930 0.1154 0.082 Uiso 1 1 calc R . . C43A C 0.0565(9) 0.3999(6) 0.0295(7) 0.074(3) Uani 1 1 d . . . H43A H 0.0013 0.3679 0.0322 0.089 Uiso 1 1 calc R . . C44A C 0.0578(9) 0.4307(7) -0.0238(7) 0.076(4) Uani 1 1 d . . . H44A H 0.0044 0.4189 -0.0579 0.092 Uiso 1 1 calc R . . C45A C 0.1380(10) 0.4796(7) -0.0277(6) 0.073(3) Uani 1 1 d . . . H45A H 0.1389 0.5026 -0.0635 0.087 Uiso 1 1 calc R . . C46A C 0.2141(8) 0.4934(6) 0.0206(6) 0.066(3) Uani 1 1 d . . . H46A H 0.2692 0.5255 0.0179 0.080 Uiso 1 1 calc R . . P1B P 0.29401(17) 0.02083(14) 0.06821(13) 0.0502(7) Uani 1 1 d . . . C10B C 0.3850(6) 0.0447(6) 0.0267(5) 0.055(3) Uani 1 1 d . . . H10E H 0.4091 -0.0031 0.0119 0.066 Uiso 1 1 calc R . . H10F H 0.3569 0.0623 -0.0118 0.066 Uiso 1 1 calc R . . C11B C 0.4678(7) 0.1066(6) 0.0650(5) 0.053(3) Uani 1 1 d . . . C12B C 0.5411(7) 0.0856(6) 0.1056(5) 0.058(3) Uani 1 1 d . . . H12B H 0.5398 0.0331 0.1084 0.070 Uiso 1 1 calc R . . C13B C 0.6141(7) 0.1409(7) 0.1409(6) 0.069(3) Uani 1 1 d . . . H13B H 0.6623 0.1265 0.1692 0.083 Uiso 1 1 calc R . . C14B C 0.6192(8) 0.2153(7) 0.1365(6) 0.076(3) Uani 1 1 d . . . H14B H 0.6709 0.2530 0.1610 0.091 Uiso 1 1 calc R . . C15B C 0.5476(9) 0.2365(6) 0.0955(7) 0.078(4) Uani 1 1 d . . . H15B H 0.5508 0.2890 0.0922 0.094 Uiso 1 1 calc R . . C16B C 0.4721(7) 0.1821(6) 0.0598(6) 0.061(3) Uani 1 1 d . . . H16B H 0.4237 0.1968 0.0318 0.074 Uiso 1 1 calc R . . C21B C 0.2409(6) 0.1035(5) 0.0915(5) 0.051(3) Uani 1 1 d . . . C22B C 0.2315(6) 0.1566(5) 0.0523(5) 0.051(3) Uani 1 1 d . . . H22B H 0.2537 0.1499 0.0136 0.062 Uiso 1 1 calc R . . C23B C 0.1889(7) 0.2198(5) 0.0710(6) 0.058(3) Uani 1 1 d . . . H23B H 0.1822 0.2569 0.0453 0.070 Uiso 1 1 calc R . . C24B C 0.1569(7) 0.2281(5) 0.1263(5) 0.057(3) Uani 1 1 d . . . H24B H 0.1297 0.2722 0.1389 0.068 Uiso 1 1 calc R . . C25B C 0.1624(7) 0.1747(6) 0.1647(5) 0.059(3) Uani 1 1 d . . . H25B H 0.1377 0.1811 0.2023 0.071 Uiso 1 1 calc R . . C26B C 0.2054(7) 0.1109(6) 0.1471(5) 0.057(3) Uani 1 1 d . . . H26B H 0.2102 0.0734 0.1726 0.069 Uiso 1 1 calc R . . C31B C 0.2097(6) -0.0549(5) 0.0145(5) 0.048(2) Uani 1 1 d . . . C32B C 0.2366(7) -0.1117(6) -0.0275(5) 0.056(3) Uani 1 1 d . . . H32B H 0.3001 -0.1076 -0.0312 0.067 Uiso 1 1 calc R . . C33B C 0.1715(7) -0.1748(6) -0.0644(5) 0.060(3) Uani 1 1 d . . . H33B H 0.1897 -0.2135 -0.0935 0.072 Uiso 1 1 calc R . . C34B C 0.0799(7) -0.1801(6) -0.0579(5) 0.060(3) Uani 1 1 d . . . H34B H 0.0356 -0.2239 -0.0820 0.071 Uiso 1 1 calc R . . C35B C 0.0510(7) -0.1242(6) -0.0180(5) 0.062(3) Uani 1 1 d . . . H35B H -0.0128 -0.1287 -0.0151 0.075 Uiso 1 1 calc R . . C36B C 0.1150(7) -0.0616(6) 0.0180(5) 0.055(3) Uani 1 1 d . . . H36B H 0.0950 -0.0224 0.0456 0.066 Uiso 1 1 calc R . . C41B C 0.3398(6) -0.0126(6) 0.1378(5) 0.052(3) Uani 1 1 d . . . C42B C 0.3235(6) -0.0923(6) 0.1375(5) 0.052(3) Uani 1 1 d . . . H42B H 0.2880 -0.1280 0.1002 0.062 Uiso 1 1 calc R . . C43B C 0.3583(7) -0.1183(7) 0.1905(6) 0.060(3) Uani 1 1 d . . . H43B H 0.3471 -0.1720 0.1898 0.071 Uiso 1 1 calc R . . C44B C 0.4094(7) -0.0676(8) 0.2446(6) 0.067(3) Uani 1 1 d . . . H44B H 0.4336 -0.0863 0.2812 0.081 Uiso 1 1 calc R . . C45B C 0.4256(7) 0.0109(8) 0.2464(5) 0.068(3) Uani 1 1 d . . . H45B H 0.4600 0.0459 0.2843 0.082 Uiso 1 1 calc R . . C46B C 0.3922(7) 0.0383(6) 0.1933(6) 0.062(3) Uani 1 1 d . . . H46B H 0.4048 0.0921 0.1944 0.075 Uiso 1 1 calc R . . O10W O 0.3202(8) -0.2391(6) 0.2956(5) 0.129(4) Uani 1 1 d . . . O11W O -0.0139(7) -0.6291(5) 0.1658(5) 0.117(3) Uani 1 1 d . . . O12W O -0.0076(7) -0.7322(5) 0.2509(6) 0.122(4) Uani 1 1 d . . . O13W O -0.4756(10) 0.2228(10) 0.2883(9) 0.211(7) Uani 1 1 d . . . O14W O 0.3183(18) -0.4152(9) 0.3730(8) 0.283(11) Uani 1 1 d . . . O15W O 0.4211(10) 0.2027(9) 0.3750(8) 0.198(6) Uani 1 1 d . . . O16W O 0.1155(12) 0.2449(8) 0.3530(8) 0.209(7) Uani 1 1 d . . . O17W O -0.2564(11) -0.5976(10) 0.2404(8) 0.217(7) Uani 1 1 d . . . O18W O -0.1772(9) 0.2896(7) 0.2915(9) 0.193(6) Uani 1 1 d . . . O19W O -0.2054(8) -0.6062(8) 0.1272(7) 0.173(5) Uani 1 1 d . . . O20W O 0.422(3) 0.336(2) 0.4509(18) 0.248(16) Uiso 0.50 1 d P . . O21W O -0.1746(17) -0.4606(14) 0.2939(12) 0.154(9) Uiso 0.50 1 d P . . O22W O 0.4084(18) -0.3117(14) 0.4737(12) 0.156(9) Uiso 0.50 1 d P . . O23W O 0.230(3) 0.389(2) 0.6060(19) 0.256(16) Uiso 0.50 1 d P . . O24W O 0.278(3) 0.230(3) 0.515(2) 0.30(2) Uiso 0.50 1 d P . . O25W O -0.286(3) 0.295(2) 0.4513(18) 0.237(15) Uiso 0.50 1 d P . . O26W O 0.166(2) 0.3564(19) 0.4686(15) 0.205(12) Uiso 0.50 1 d P . . O27W O 0.4677(17) -0.4701(14) 0.3187(11) 0.147(8) Uiso 0.50 1 d P . . O28W O -0.042(4) -0.639(3) 0.504(3) 0.18(2) Uiso 0.25 1 d P . . O29W O -0.461(4) 0.435(3) 0.374(3) 0.164(18) Uiso 0.25 1 d P E 1 O30W O -0.029(3) 0.228(3) 0.424(2) 0.144(16) Uiso 0.25 1 d P F 1 O31W O -0.417(2) 0.370(2) 0.2587(19) 0.307(16) Uiso 0.75 1 d P G 1 O32W O 0.226(2) -0.5121(19) 0.4352(16) 0.212(13) Uiso 0.50 1 d P H 1 O33W O 0.289(3) -0.452(3) 0.574(2) 0.278(19) Uiso 0.50 1 d P I 1 O34W O 0.038(2) -0.5545(17) 0.3488(14) 0.188(11) Uiso 0.50 1 d P J 2 O35W O -0.094(3) -0.594(2) 0.4049(18) 0.237(15) Uiso 0.50 1 d P K 2 O36W O -0.410(3) 0.383(2) 0.312(2) 0.245(18) Uiso 0.50 1 d P L 2 C1 C 0.145(3) -0.244(3) 0.4190(19) 0.097(12) Uiso 0.25 1 d PD M 1 H1A H 0.1977 -0.2060 0.4165 0.146 Uiso 0.25 1 calc PR M 1 H1B H 0.1552 -0.2962 0.4004 0.146 Uiso 0.25 1 calc PR M 1 H1C H 0.1416 -0.2413 0.4638 0.146 Uiso 0.25 1 calc PR M 1 N1 N 0.058(2) -0.2291(18) 0.3833(13) 0.103(10) Uiso 0.25 1 d PGD M 1 C2 C 0.0407(18) -0.1745(16) 0.3497(13) 0.066(9) Uiso 0.25 1 d PGD M 1 H2A H 0.0860 -0.1350 0.3438 0.079 Uiso 0.25 1 calc PR M 1 N2 N -0.0523(16) -0.1858(12) 0.3260(9) 0.043(5) Uiso 0.25 1 d PGD M 1 C3 C -0.0924(18) -0.2474(16) 0.3449(14) 0.056(8) Uiso 0.25 1 d PGD M 1 H3A H -0.1572 -0.2683 0.3350 0.067 Uiso 0.25 1 calc PR M 1 C4 C -0.024(2) -0.2742(17) 0.3803(14) 0.109(14) Uiso 0.25 1 d PGD M 1 H4A H -0.0327 -0.3172 0.3998 0.131 Uiso 0.25 1 calc PR M 1 C5 C -0.098(3) -0.1381(19) 0.2870(13) 0.049(8) Uiso 0.25 1 d PD M 1 H5A H -0.1419 -0.1711 0.2485 0.059 Uiso 0.25 1 calc PR M 1 H5B H -0.0516 -0.1039 0.2730 0.059 Uiso 0.25 1 calc PR M 1 C6 C -0.152(2) -0.091(3) 0.329(2) 0.085(11) Uiso 0.25 1 d PD M 1 H6A H -0.1868 -0.1250 0.3500 0.102 Uiso 0.25 1 calc PR M 1 H6B H -0.1975 -0.0692 0.3008 0.102 Uiso 0.25 1 calc PR M 1 C7 C -0.089(4) -0.024(3) 0.379(2) 0.126(18) Uiso 0.25 1 d PD M 1 H7A H -0.0838 0.0228 0.3615 0.151 Uiso 0.25 1 calc PR M 1 H7B H -0.0258 -0.0372 0.3895 0.151 Uiso 0.25 1 calc PR M 1 C8 C -0.126(7) -0.007(6) 0.441(3) 0.23(3) Uiso 0.25 1 d PD M 1 H8A H -0.0827 0.0351 0.4715 0.340 Uiso 0.25 1 calc PR M 1 H8B H -0.1306 -0.0536 0.4586 0.340 Uiso 0.25 1 calc PR M 1 H8C H -0.1876 0.0073 0.4310 0.340 Uiso 0.25 1 calc PR M 1 C1' C 0.019(2) 0.1270(18) 0.458(2) 0.097(12) Uiso 0.25 1 d PD N 2 H1'A H 0.0147 0.1497 0.5017 0.146 Uiso 0.25 1 calc PR N 2 H1'B H 0.0066 0.1635 0.4306 0.146 Uiso 0.25 1 calc PR N 2 H1'C H 0.0825 0.1156 0.4583 0.146 Uiso 0.25 1 calc PR N 2 N1' N -0.0489(19) 0.0554(16) 0.4336(16) 0.103(10) Uiso 0.25 1 d PGD N 2 C2' C -0.0562(16) 0.0097(15) 0.3732(13) 0.066(9) Uiso 0.25 1 d PGD N 2 H2'A H -0.0194 0.0198 0.3432 0.079 Uiso 0.25 1 calc PR N 2 N2' N -0.1269(14) -0.0536(12) 0.3643(10) 0.043(5) Uiso 0.25 1 d PGD N 2 C3' C -0.163(2) -0.0469(17) 0.4194(13) 0.056(8) Uiso 0.25 1 d PGD N 2 H3'A H -0.2123 -0.0821 0.4264 0.067 Uiso 0.25 1 calc PR N 2 C4' C -0.115(2) 0.0205(18) 0.4622(15) 0.109(14) Uiso 0.25 1 d PGD N 2 H4'A H -0.1255 0.0393 0.5036 0.131 Uiso 0.25 1 calc PR N 2 C5' C -0.148(2) -0.1107(18) 0.3035(13) 0.049(8) Uiso 0.25 1 d PD N 2 H5'A H -0.1618 -0.0833 0.2683 0.059 Uiso 0.25 1 calc PR N 2 H5'B H -0.2055 -0.1469 0.3021 0.059 Uiso 0.25 1 calc PR N 2 C6' C -0.073(3) -0.158(3) 0.2905(18) 0.085(11) Uiso 0.25 1 d PD N 2 H6'A H -0.0192 -0.1227 0.2843 0.102 Uiso 0.25 1 calc PR N 2 H6'B H -0.0977 -0.1963 0.2500 0.102 Uiso 0.25 1 calc PR N 2 C7' C -0.038(3) -0.199(3) 0.342(3) 0.126(18) Uiso 0.25 1 d PD N 2 H7'A H -0.0605 -0.2554 0.3258 0.151 Uiso 0.25 1 calc PR N 2 H7'B H -0.0660 -0.1827 0.3794 0.151 Uiso 0.25 1 calc PR N 2 C8' C 0.068(4) -0.185(6) 0.364(5) 0.23(3) Uiso 0.25 1 d PD N 2 H8'A H 0.0852 -0.2153 0.3960 0.340 Uiso 0.25 1 calc PR N 2 H8'B H 0.0900 -0.1298 0.3831 0.340 Uiso 0.25 1 calc PR N 2 H8'C H 0.0960 -0.2001 0.3274 0.340 Uiso 0.25 1 calc PR N 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 0.0948(12) 0.0825(12) 0.0728(11) 0.0130(9) 0.0349(9) 0.0199(9) O1 0.050(4) 0.063(5) 0.078(5) 0.025(4) 0.028(4) 0.024(4) C11 0.040(6) 0.061(7) 0.076(8) 0.026(6) 0.031(6) 0.014(6) C12 0.044(6) 0.054(7) 0.081(8) 0.029(6) 0.029(6) 0.019(5) C13 0.051(7) 0.066(8) 0.088(9) 0.027(7) 0.030(7) 0.023(6) C14 0.038(6) 0.070(8) 0.074(8) 0.010(6) 0.014(5) 0.013(6) C15 0.049(7) 0.055(7) 0.083(9) 0.012(6) 0.028(7) 0.008(6) C16 0.039(6) 0.053(7) 0.079(8) 0.021(6) 0.027(6) 0.013(5) S1 0.068(2) 0.116(3) 0.111(3) -0.004(2) 0.013(2) 0.030(2) C10 0.044(6) 0.061(7) 0.081(8) 0.025(6) 0.027(5) 0.018(5) O2 0.060(4) 0.056(4) 0.082(5) 0.018(4) 0.028(4) 0.011(4) C21 0.061(8) 0.046(6) 0.077(8) 0.014(6) 0.033(6) 0.018(6) C22 0.065(8) 0.046(7) 0.085(8) 0.014(6) 0.032(6) 0.023(6) C23 0.068(8) 0.043(6) 0.098(9) 0.015(6) 0.041(7) 0.013(6) C24 0.070(8) 0.057(7) 0.099(9) 0.031(7) 0.038(7) 0.027(6) C25 0.058(7) 0.053(7) 0.091(9) 0.017(6) 0.030(6) 0.027(6) C26 0.062(8) 0.046(6) 0.089(8) 0.016(6) 0.038(6) 0.020(6) S2 0.086(2) 0.087(2) 0.158(4) 0.066(2) 0.034(2) 0.031(2) C20 0.064(7) 0.039(6) 0.087(8) 0.013(6) 0.031(6) 0.008(5) O3 0.061(5) 0.063(5) 0.073(5) 0.019(4) 0.028(4) 0.017(4) C31 0.047(6) 0.056(7) 0.065(8) 0.009(6) 0.020(6) 0.005(5) C32 0.040(6) 0.065(7) 0.072(8) 0.022(6) 0.019(6) 0.004(5) C33 0.052(7) 0.051(7) 0.098(9) 0.006(6) 0.030(6) 0.010(5) C34 0.062(7) 0.055(7) 0.084(8) 0.019(6) 0.032(6) 0.012(6) C35 0.056(7) 0.049(7) 0.079(8) 0.014(6) 0.013(6) 0.001(5) C36 0.046(6) 0.048(6) 0.077(8) 0.012(6) 0.022(6) -0.002(5) S3 0.098(3) 0.100(3) 0.107(3) 0.041(2) 0.056(2) 0.035(2) C30 0.041(6) 0.063(7) 0.090(8) 0.029(6) 0.024(6) 0.013(5) O4 0.052(4) 0.053(4) 0.075(5) 0.014(4) 0.022(4) 0.010(3) C41 0.053(7) 0.050(7) 0.070(8) 0.026(6) 0.021(6) 0.020(6) C42 0.042(6) 0.044(6) 0.073(8) 0.022(6) 0.020(6) 0.016(5) C43 0.042(6) 0.052(7) 0.089(9) 0.021(6) 0.015(6) 0.006(5) C44 0.059(7) 0.058(7) 0.072(8) 0.014(6) 0.017(6) 0.004(6) C45 0.056(7) 0.065(8) 0.096(9) 0.027(7) 0.039(7) 0.024(6) C46 0.048(7) 0.048(6) 0.087(8) 0.025(6) 0.031(6) 0.022(5) S4 0.092(3) 0.092(3) 0.106(3) 0.005(2) 0.053(2) 0.014(2) O41 0.135(9) 0.122(8) 0.127(8) -0.004(6) 0.082(7) -0.013(7) O42 0.116(10) 0.244(16) 0.149(11) -0.076(11) 0.050(8) -0.037(10) O43 0.40(2) 0.117(10) 0.188(13) 0.049(9) 0.178(15) 0.125(13) C40 0.049(6) 0.049(6) 0.088(8) 0.027(6) 0.031(6) 0.014(5) P1A 0.0586(18) 0.0527(17) 0.102(2) 0.0239(16) 0.0211(17) 0.0109(14) C10A 0.069(8) 0.062(7) 0.083(8) 0.015(6) 0.020(6) 0.018(6) C11A 0.064(8) 0.045(6) 0.080(8) 0.009(6) 0.021(6) 0.016(6) C12A 0.051(7) 0.059(7) 0.107(10) 0.006(7) 0.026(7) 0.020(6) C13A 0.061(8) 0.052(7) 0.098(10) 0.014(7) 0.016(7) 0.029(6) C14A 0.084(9) 0.045(7) 0.089(9) 0.011(6) 0.021(8) 0.029(6) C15A 0.065(8) 0.045(6) 0.093(9) 0.016(6) 0.027(7) 0.019(6) C16A 0.049(7) 0.048(6) 0.097(9) 0.016(6) 0.016(6) 0.017(5) C21A 0.072(9) 0.052(7) 0.124(12) 0.032(8) 0.037(8) 0.030(7) C22A 0.048(8) 0.052(7) 0.166(14) 0.020(8) 0.034(9) 0.005(6) C23A 0.067(10) 0.052(9) 0.24(2) 0.048(11) 0.057(12) 0.006(7) C24A 0.122(15) 0.061(10) 0.19(2) 0.051(11) 0.088(14) 0.048(10) C25A 0.150(17) 0.120(14) 0.147(16) 0.033(12) 0.058(14) 0.094(14) C26A 0.098(11) 0.093(10) 0.118(12) 0.014(9) 0.025(9) 0.066(9) C31A 0.058(8) 0.063(8) 0.115(11) 0.038(7) 0.011(7) 0.005(6) C32A 0.098(11) 0.080(9) 0.102(11) 0.038(9) 0.007(9) 0.002(8) C33A 0.115(13) 0.120(13) 0.105(12) 0.045(11) 0.024(10) -0.009(11) C34A 0.124(17) 0.109(15) 0.17(2) 0.082(14) -0.034(14) -0.042(13) C35A 0.072(11) 0.106(13) 0.20(2) 0.074(14) -0.011(12) -0.001(10) C36A 0.055(8) 0.083(9) 0.165(14) 0.074(10) 0.004(8) -0.001(7) C41A 0.061(8) 0.047(7) 0.095(9) 0.022(6) 0.024(6) 0.023(6) C42A 0.065(8) 0.045(7) 0.100(10) 0.025(6) 0.014(7) 0.018(6) C43A 0.068(9) 0.052(7) 0.107(11) 0.023(7) 0.019(8) 0.020(6) C44A 0.075(9) 0.058(8) 0.096(10) 0.004(7) 0.009(7) 0.039(7) C45A 0.085(10) 0.056(8) 0.085(9) 0.012(6) 0.026(8) 0.035(7) C46A 0.060(8) 0.053(7) 0.092(9) 0.014(7) 0.022(7) 0.022(6) P1B 0.0412(15) 0.0445(15) 0.0722(19) 0.0172(13) 0.0230(13) 0.0109(12) C10B 0.047(6) 0.053(6) 0.076(7) 0.021(6) 0.029(5) 0.019(5) C11B 0.041(6) 0.053(7) 0.073(7) 0.016(6) 0.028(6) 0.009(5) C12B 0.043(7) 0.056(7) 0.085(8) 0.026(6) 0.025(6) 0.012(6) C13B 0.042(7) 0.081(9) 0.095(9) 0.036(7) 0.023(6) 0.011(7) C14B 0.051(8) 0.070(9) 0.103(10) 0.019(7) 0.018(7) 0.003(6) C15B 0.071(9) 0.047(7) 0.126(11) 0.026(7) 0.042(8) 0.002(7) C16B 0.042(6) 0.052(7) 0.104(9) 0.035(6) 0.028(6) 0.014(6) C21B 0.046(6) 0.043(6) 0.069(7) 0.016(5) 0.021(5) 0.011(5) C22B 0.038(6) 0.056(7) 0.064(7) 0.018(6) 0.014(5) 0.008(5) C23B 0.053(7) 0.040(6) 0.085(9) 0.019(6) 0.016(6) 0.013(5) C24B 0.049(6) 0.035(6) 0.089(9) 0.009(6) 0.025(6) 0.008(5) C25B 0.052(7) 0.043(6) 0.088(8) 0.013(6) 0.030(6) 0.008(5) C26B 0.049(6) 0.047(6) 0.083(8) 0.020(6) 0.028(6) 0.007(5) C31B 0.047(6) 0.042(6) 0.065(7) 0.024(5) 0.020(5) 0.010(5) C32B 0.044(6) 0.046(6) 0.086(8) 0.023(6) 0.023(6) 0.016(5) C33B 0.050(7) 0.048(7) 0.084(8) 0.013(6) 0.017(6) 0.016(6) C34B 0.055(7) 0.046(6) 0.074(8) 0.019(6) 0.011(6) -0.006(5) C35B 0.046(7) 0.063(7) 0.084(8) 0.020(7) 0.028(6) 0.007(6) C36B 0.047(7) 0.050(6) 0.075(7) 0.017(6) 0.027(6) 0.009(5) C41B 0.040(6) 0.051(7) 0.073(8) 0.015(6) 0.026(6) 0.014(5) C42B 0.038(6) 0.055(7) 0.067(7) 0.014(6) 0.019(5) 0.015(5) C43B 0.046(6) 0.070(8) 0.079(9) 0.034(7) 0.026(6) 0.023(6) C44B 0.045(7) 0.087(9) 0.083(9) 0.034(8) 0.022(7) 0.030(6) C45B 0.059(7) 0.091(10) 0.056(8) 0.017(7) 0.010(6) 0.021(7) C46B 0.050(7) 0.058(7) 0.081(9) 0.012(7) 0.024(6) 0.010(6) O10W 0.142(9) 0.100(7) 0.137(9) 0.043(6) 0.003(7) 0.001(6) O11W 0.106(7) 0.101(7) 0.149(9) 0.018(6) 0.057(6) 0.010(6) O12W 0.120(8) 0.079(6) 0.188(11) 0.036(6) 0.075(7) 0.019(5) O13W 0.153(12) 0.233(16) 0.296(19) 0.138(15) 0.060(12) 0.075(11) O14W 0.48(3) 0.133(12) 0.179(15) 0.039(11) -0.020(17) -0.018(16) O15W 0.154(12) 0.192(14) 0.221(15) 0.052(12) 0.008(11) -0.027(10) O16W 0.280(19) 0.125(10) 0.259(18) 0.065(11) 0.107(15) 0.059(11) O17W 0.182(14) 0.216(16) 0.245(18) 0.047(13) 0.029(13) 0.032(12) O18W 0.152(11) 0.137(10) 0.32(2) 0.074(12) 0.094(12) 0.032(9) O19W 0.098(8) 0.178(12) 0.228(15) 0.060(11) 0.000(9) -0.003(8) _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 O03W 1.67(3) 2_656 ? Gd1 Gd1 2.009(3) 2_656 ? Gd1 O04W 2.195(18) 2_656 ? Gd1 O06W 2.27(2) 2_656 ? Gd1 O06W 2.37(2) . ? Gd1 O04W 2.387(19) . ? Gd1 O08W 2.456(15) . ? Gd1 O05W 2.483(18) . ? Gd1 O02W 2.49(2) . ? Gd1 O03W 2.51(3) . ? Gd1 O01W 2.521(14) . ? Gd1 O07W 2.531(16) . ? O03W O04W 1.28(3) 2_656 ? O03W Gd1 1.67(3) 2_656 ? O03W O07W 1.77(4) 2_656 ? O04W O03W 1.28(3) 2_656 ? O04W O05W 1.64(2) 2_656 ? O04W Gd1 2.195(18) 2_656 ? O05W O04W 1.64(2) 2_656 ? O06W Gd1 2.27(2) 2_656 ? O07W O03W 1.77(4) 2_656 ? O1 C11 1.336(12) . ? O1 H1 0.8500 . ? C11 C12 1.394(13) . ? C11 C16 1.426(14) . ? C12 C13 1.379(14) . ? C12 C10 1.527(14) . ? C13 C14 1.381(14) . ? C13 H13 0.9500 . ? C14 C15 1.400(13) . ? C14 S1 1.717(11) . ? C15 C16 1.372(14) . ? C15 H15 0.9500 . ? C16 C40 1.512(13) . ? S1 O11' 1.403(9) . ? S1 O13' 1.432(9) . ? S1 O11 1.434(9) . ? S1 O12 1.434(9) . ? S1 O13 1.446(9) . ? S1 O12' 1.489(9) . ? C10 C26 1.517(13) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? O2 C21 1.367(12) . ? O2 H2 0.8500 . ? C21 C22 1.389(14) . ? C21 C26 1.407(14) . ? C22 C23 1.415(15) . ? C22 C20 1.516(14) . ? C23 C24 1.368(14) . ? C23 H23 0.9500 . ? C24 C25 1.396(13) . ? C24 S2 1.747(11) . ? C25 C26 1.392(14) . ? C25 H25 0.9500 . ? S2 O22 1.417(8) . ? S2 O21' 1.422(9) . ? S2 O21 1.443(8) . ? S2 O22' 1.451(9) . ? S2 O23' 1.516(9) . ? S2 O23 1.530(8) . ? C20 C36 1.516(13) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? O3 C31 1.340(12) . ? O3 H3 0.8500 . ? C31 C32 1.401(14) . ? C31 C36 1.406(14) . ? C32 C33 1.390(14) . ? C32 C30 1.515(14) . ? C33 C34 1.385(14) . ? C33 H33 0.9500 . ? C34 C35 1.396(13) . ? C34 S3 1.729(11) . ? C35 C36 1.384(14) . ? C35 H35 0.9500 . ? S3 O31' 1.412(9) . ? S3 O33 1.416(9) . ? S3 O31 1.428(9) . ? S3 O33' 1.437(9) . ? S3 O32' 1.482(9) . ? S3 O32 1.484(9) . ? C30 C46 1.516(14) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? O4 C41 1.352(11) . ? O4 H4 0.8500 . ? C41 C42 1.403(14) . ? C41 C46 1.404(13) . ? C42 C43 1.374(14) . ? C42 C40 1.499(13) . ? C43 C44 1.384(14) . ? C43 H43 0.9500 . ? C44 C45 1.392(14) . ? C44 S4 1.759(11) . ? C45 C46 1.382(14) . ? C45 H45 0.9500 . ? S4 O41 1.377(9) . ? S4 O43 1.426(12) . ? S4 O42 1.443(13) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? P1A C31A 1.774(12) . ? P1A C41A 1.796(12) . ? P1A C21A 1.800(12) . ? P1A C10A 1.814(11) . ? C10A C11A 1.508(15) . ? C10A H10C 0.9900 . ? C10A H10D 0.9900 . ? C11A C16A 1.384(14) . ? C11A C12A 1.418(15) . ? C12A C13A 1.393(15) . ? C12A H12A 0.9500 . ? C13A C14A 1.348(15) . ? C13A H13A 0.9500 . ? C14A C15A 1.392(15) . ? C14A H14A 0.9500 . ? C15A C16A 1.382(14) . ? C15A H15A 0.9500 . ? C16A H16A 0.9500 . ? C21A C26A 1.381(17) . ? C21A C22A 1.393(17) . ? C22A C23A 1.402(18) . ? C22A H22A 0.9500 . ? C23A C24A 1.36(2) . ? C23A H23A 0.9500 . ? C24A C25A 1.37(2) . ? C24A H24A 0.9500 . ? C25A C26A 1.39(2) . ? C25A H25A 0.9500 . ? C26A H26A 0.9500 . ? C31A C36A 1.365(16) . ? C31A C32A 1.370(17) . ? C32A C33A 1.402(19) . ? C32A H32A 0.9500 . ? C33A C34A 1.38(2) . ? C33A H33A 0.9500 . ? C34A C35A 1.30(3) . ? C34A H34A 0.9500 . ? C35A C36A 1.36(2) . ? C35A H35A 0.9500 . ? C36A H36A 0.9500 . ? C41A C42A 1.381(14) . ? C41A C46A 1.399(15) . ? C42A C43A 1.379(15) . ? C42A H42A 0.9500 . ? C43A C44A 1.377(16) . ? C43A H43A 0.9500 . ? C44A C45A 1.402(16) . ? C44A H44A 0.9500 . ? C45A C46A 1.353(15) . ? C45A H45A 0.9500 . ? C46A H46A 0.9500 . ? P1B C31B 1.784(10) . ? P1B C41B 1.786(11) . ? P1B C21B 1.798(9) . ? P1B C10B 1.801(9) . ? C10B C11B 1.531(13) . ? C10B H10E 0.9900 . ? C10B H10F 0.9900 . ? C11B C16B 1.370(13) . ? C11B C12B 1.408(14) . ? C12B C13B 1.365(14) . ? C12B H12B 0.9500 . ? C13B C14B 1.346(15) . ? C13B H13B 0.9500 . ? C14B C15B 1.396(16) . ? C14B H14B 0.9500 . ? C15B C16B 1.382(15) . ? C15B H15B 0.9500 . ? C16B H16B 0.9500 . ? C21B C22B 1.396(13) . ? C21B C26B 1.397(13) . ? C22B C23B 1.397(13) . ? C22B H22B 0.9500 . ? C23B C24B 1.362(14) . ? C23B H23B 0.9500 . ? C24B C25B 1.384(14) . ? C24B H24B 0.9500 . ? C25B C26B 1.402(13) . ? C25B H25B 0.9500 . ? C26B H26B 0.9500 . ? C31B C32B 1.387(13) . ? C31B C36B 1.406(13) . ? C32B C33B 1.391(13) . ? C32B H32B 0.9500 . ? C33B C34B 1.379(13) . ? C33B H33B 0.9500 . ? C34B C35B 1.363(14) . ? C34B H34B 0.9500 . ? C35B C36B 1.372(14) . ? C35B H35B 0.9500 . ? C36B H36B 0.9500 . ? C41B C46B 1.396(14) . ? C41B C42B 1.413(13) . ? C42B C43B 1.365(13) . ? C42B H42B 0.9500 . ? C43B C44B 1.370(15) . ? C43B H43B 0.9500 . ? C44B C45B 1.384(15) . ? C44B H44B 0.9500 . ? C45B C46B 1.375(14) . ? C45B H45B 0.9500 . ? C46B H46B 0.9500 . ? C1 N1 1.467(11) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? N1 C2 1.35(2) . ? N1 C4 1.35(2) . ? C2 N2 1.35(2) . ? C2 H2A 0.9500 . ? N2 C3 1.35(2) . ? N2 C5 1.459(11) . ? C3 C4 1.35(2) . ? C3 H3A 0.9500 . ? C4 H4A 0.9500 . ? C5 C6 1.519(11) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.524(11) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.526(11) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C1' N1' 1.464(11) . ? C1' H1'A 0.9800 . ? C1' H1'B 0.9800 . ? C1' H1'C 0.9800 . ? N1' C4' 1.39(2) . ? N1' C2' 1.39(2) . ? C2' N2' 1.39(2) . ? C2' H2'A 0.9500 . ? N2' C3' 1.39(2) . ? N2' C5' 1.468(11) . ? C3' C4' 1.39(2) . ? C3' H3'A 0.9500 . ? C4' H4'A 0.9500 . ? C5' C6' 1.510(11) . ? C5' H5'A 0.9900 . ? C5' H5'B 0.9900 . ? C6' C7' 1.512(11) . ? C6' H6'A 0.9900 . ? C6' H6'B 0.9900 . ? C7' C8' 1.523(11) . ? C7' H7'A 0.9900 . ? C7' H7'B 0.9900 . ? C8' H8'A 0.9800 . ? C8' H8'B 0.9800 . ? C8' H8'C 0.9800 . ? 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 O03W Gd1 Gd1 85.6(11) 2_656 2_656 ? O03W Gd1 O04W 149.9(12) 2_656 2_656 ? Gd1 Gd1 O04W 69.0(5) 2_656 2_656 ? O03W Gd1 O06W 98.1(12) 2_656 2_656 ? Gd1 Gd1 O06W 67.0(5) 2_656 2_656 ? O04W Gd1 O06W 86.9(7) 2_656 2_656 ? O03W Gd1 O06W 78.4(12) 2_656 . ? Gd1 Gd1 O06W 61.8(5) 2_656 . ? O04W Gd1 O06W 75.5(7) 2_656 . ? O06W Gd1 O06W 128.8(4) 2_656 . ? O03W Gd1 O04W 30.6(11) 2_656 . ? Gd1 Gd1 O04W 59.2(5) 2_656 . ? O04W Gd1 O04W 128.2(4) 2_656 . ? O06W Gd1 O04W 73.8(7) 2_656 . ? O06W Gd1 O04W 80.4(6) . . ? O03W Gd1 O08W 105.6(12) 2_656 . ? Gd1 Gd1 O08W 167.7(4) 2_656 . ? O04W Gd1 O08W 98.7(6) 2_656 . ? O06W Gd1 O08W 115.4(6) 2_656 . ? O06W Gd1 O08W 114.6(6) . . ? O04W Gd1 O08W 133.0(6) . . ? O03W Gd1 O05W 136.5(12) 2_656 . ? Gd1 Gd1 O05W 99.5(4) 2_656 . ? O04W Gd1 O05W 40.4(6) 2_656 . ? O06W Gd1 O05W 123.8(7) 2_656 . ? O06W Gd1 O05W 66.8(6) . . ? O04W Gd1 O05W 147.0(6) . . ? O08W Gd1 O05W 68.9(6) . . ? O03W Gd1 O02W 143.7(12) 2_656 . ? Gd1 Gd1 O02W 103.2(5) 2_656 . ? O04W Gd1 O02W 61.6(7) 2_656 . ? O06W Gd1 O02W 56.0(7) 2_656 . ? O06W Gd1 O02W 136.9(7) . . ? O04W Gd1 O02W 129.1(7) . . ? O08W Gd1 O02W 70.9(6) . . ? O05W Gd1 O02W 77.5(7) . . ? O03W Gd1 O03W 127.1(9) 2_656 . ? Gd1 Gd1 O03W 41.5(7) 2_656 . ? O04W Gd1 O03W 30.5(8) 2_656 . ? O06W Gd1 O03W 66.0(9) 2_656 . ? O06W Gd1 O03W 75.8(9) . . ? O04W Gd1 O03W 99.3(8) . . ? O08W Gd1 O03W 127.1(8) . . ? O05W Gd1 O03W 69.5(8) . . ? O02W Gd1 O03W 69.3(9) . . ? O03W Gd1 O01W 69.4(11) 2_656 . ? Gd1 Gd1 O01W 120.4(3) 2_656 . ? O04W Gd1 O01W 137.3(6) 2_656 . ? O06W Gd1 O01W 64.5(6) 2_656 . ? O06W Gd1 O01W 147.2(6) . . ? O04W Gd1 O01W 75.5(5) . . ? O08W Gd1 O01W 69.5(5) . . ? O05W Gd1 O01W 136.0(5) . . ? O02W Gd1 O01W 76.0(6) . . ? O03W Gd1 O01W 129.7(8) . . ? O03W Gd1 O07W 44.3(12) 2_656 . ? Gd1 Gd1 O07W 115.2(4) 2_656 . ? O04W Gd1 O07W 133.7(6) 2_656 . ? O06W Gd1 O07W 138.8(6) 2_656 . ? O06W Gd1 O07W 68.9(6) . . ? O04W Gd1 O07W 73.9(6) . . ? O08W Gd1 O07W 71.7(5) . . ? O05W Gd1 O07W 97.1(6) . . ? O02W Gd1 O07W 141.6(6) . . ? O03W Gd1 O07W 144.7(8) . . ? O01W Gd1 O07W 83.1(5) . . ? O04W O03W Gd1 108(2) 2_656 2_656 ? O04W O03W O07W 152(3) 2_656 2_656 ? Gd1 O03W O07W 94.6(17) 2_656 2_656 ? O04W O03W Gd1 60.9(15) 2_656 . ? Gd1 O03W Gd1 52.9(9) 2_656 . ? O07W O03W Gd1 126.7(17) 2_656 . ? O03W O04W O05W 155(2) 2_656 2_656 ? O03W O04W Gd1 88.6(17) 2_656 2_656 ? O05W O04W Gd1 79.3(10) 2_656 2_656 ? O03W O04W Gd1 41.8(16) 2_656 . ? O05W O04W Gd1 116.2(11) 2_656 . ? Gd1 O04W Gd1 51.8(4) 2_656 . ? O04W O05W Gd1 60.3(9) 2_656 . ? Gd1 O06W Gd1 51.2(4) 2_656 . ? O03W O07W Gd1 41.1(11) 2_656 . ? C11 O1 H1 109.5 . . ? O1 C11 C12 120.1(10) . . ? O1 C11 C16 120.0(9) . . ? C12 C11 C16 119.9(11) . . ? C13 C12 C11 119.3(10) . . ? C13 C12 C10 120.9(9) . . ? C11 C12 C10 119.8(10) . . ? C12 C13 C14 121.8(10) . . ? C12 C13 H13 119.1 . . ? C14 C13 H13 119.1 . . ? C13 C14 C15 118.6(10) . . ? C13 C14 S1 123.1(8) . . ? C15 C14 S1 118.3(8) . . ? C16 C15 C14 121.7(10) . . ? C16 C15 H15 119.2 . . ? C14 C15 H15 119.2 . . ? C15 C16 C11 118.6(9) . . ? C15 C16 C40 121.3(9) . . ? C11 C16 C40 120.0(10) . . ? O11' S1 O13' 114.4(6) . . ? O11' S1 O11 31.2(8) . . ? O13' S1 O11 137.2(8) . . ? O11' S1 O12 132.1(9) . . ? O13' S1 O12 73.1(8) . . ? O11 S1 O12 110.6(6) . . ? O11' S1 O13 80.1(8) . . ? O13' S1 O13 39.4(7) . . ? O11 S1 O13 110.1(6) . . ? O12 S1 O13 110.4(6) . . ? O11' S1 O12' 109.1(6) . . ? O13' S1 O12' 106.9(6) . . ? O11 S1 O12' 80.3(8) . . ? O12 S1 O12' 34.8(7) . . ? O13 S1 O12' 139.8(8) . . ? O11' S1 C14 111.3(6) . . ? O13' S1 C14 109.5(5) . . ? O11 S1 C14 108.9(6) . . ? O12 S1 C14 109.3(6) . . ? O13 S1 C14 107.4(5) . . ? O12' S1 C14 105.2(5) . . ? C26 C10 C12 113.9(8) . . ? C26 C10 H10A 108.8 . . ? C12 C10 H10A 108.8 . . ? C26 C10 H10B 108.8 . . ? C12 C10 H10B 108.8 . . ? H10A C10 H10B 107.7 . . ? C21 O2 H2 109.5 . . ? O2 C21 C22 117.6(10) . . ? O2 C21 C26 120.9(9) . . ? C22 C21 C26 121.4(10) . . ? C21 C22 C23 118.2(10) . . ? C21 C22 C20 121.8(10) . . ? C23 C22 C20 120.0(10) . . ? C24 C23 C22 121.0(10) . . ? C24 C23 H23 119.5 . . ? C22 C23 H23 119.5 . . ? C23 C24 C25 120.1(10) . . ? C23 C24 S2 119.9(8) . . ? C25 C24 S2 119.9(8) . . ? C26 C25 C24 120.6(10) . . ? C26 C25 H25 119.7 . . ? C24 C25 H25 119.7 . . ? C25 C26 C21 118.7(10) . . ? C25 C26 C10 120.2(10) . . ? C21 C26 C10 121.1(10) . . ? O22 S2 O21' 66.5(7) . . ? O22 S2 O21 117.7(5) . . ? O21' S2 O21 134.7(8) . . ? O22 S2 O22' 137.6(8) . . ? O21' S2 O22' 116.2(6) . . ? O21 S2 O22' 28.3(8) . . ? O22 S2 O23' 44.4(7) . . ? O21' S2 O23' 109.6(6) . . ? O21 S2 O23' 80.2(8) . . ? O22' S2 O23' 107.7(6) . . ? O22 S2 O23 108.7(5) . . ? O21' S2 O23 42.8(7) . . ? O21 S2 O23 107.5(5) . . ? O22' S2 O23 80.6(8) . . ? O23' S2 O23 147.7(7) . . ? O22 S2 C24 109.6(5) . . ? O21' S2 C24 110.7(6) . . ? O21 S2 C24 109.2(5) . . ? O22' S2 C24 108.1(5) . . ? O23' S2 C24 103.8(5) . . ? O23 S2 C24 103.0(4) . . ? C22 C20 C36 115.6(8) . . ? C22 C20 H20A 108.4 . . ? C36 C20 H20A 108.4 . . ? C22 C20 H20B 108.4 . . ? C36 C20 H20B 108.4 . . ? H20A C20 H20B 107.4 . . ? C31 O3 H3 109.5 . . ? O3 C31 C32 118.3(9) . . ? O3 C31 C36 120.8(9) . . ? C32 C31 C36 120.8(10) . . ? C33 C32 C31 117.4(10) . . ? C33 C32 C30 120.2(10) . . ? C31 C32 C30 122.3(10) . . ? C34 C33 C32 123.6(10) . . ? C34 C33 H33 118.2 . . ? C32 C33 H33 118.2 . . ? C33 C34 C35 117.3(10) . . ? C33 C34 S3 121.1(8) . . ? C35 C34 S3 121.6(8) . . ? C36 C35 C34 121.9(10) . . ? C36 C35 H35 119.1 . . ? C34 C35 H35 119.1 . . ? C35 C36 C31 119.0(10) . . ? C35 C36 C20 120.2(10) . . ? C31 C36 C20 120.8(10) . . ? O31' S3 O33 55.7(7) . . ? O31' S3 O31 141.0(8) . . ? O33 S3 O31 115.2(6) . . ? O31' S3 O33' 115.5(6) . . ? O33 S3 O33' 142.1(8) . . ? O31 S3 O33' 44.7(7) . . ? O31' S3 O32' 110.4(5) . . ? O33 S3 O32' 56.4(7) . . ? O31 S3 O32' 64.5(7) . . ? O33' S3 O32' 107.9(5) . . ? O31' S3 O32 55.3(7) . . ? O33 S3 O32 109.5(6) . . ? O31 S3 O32 108.6(6) . . ? O33' S3 O32 65.7(7) . . ? O32' S3 O32 150.3(8) . . ? O31' S3 C34 109.7(5) . . ? O33 S3 C34 109.7(6) . . ? O31 S3 C34 108.8(6) . . ? O33' S3 C34 107.8(5) . . ? O32' S3 C34 105.1(5) . . ? O32 S3 C34 104.5(5) . . ? C32 C30 C46 111.1(8) . . ? C32 C30 H30A 109.4 . . ? C46 C30 H30A 109.4 . . ? C32 C30 H30B 109.4 . . ? C46 C30 H30B 109.4 . . ? H30A C30 H30B 108.0 . . ? C41 O4 H4 109.5 . . ? O4 C41 C42 120.3(9) . . ? O4 C41 C46 118.3(10) . . ? C42 C41 C46 121.3(10) . . ? C43 C42 C41 118.7(9) . . ? C43 C42 C40 121.4(10) . . ? C41 C42 C40 120.0(10) . . ? C42 C43 C44 121.5(10) . . ? C42 C43 H43 119.2 . . ? C44 C43 H43 119.2 . . ? C43 C44 C45 118.9(10) . . ? C43 C44 S4 120.2(9) . . ? C45 C44 S4 120.8(9) . . ? C46 C45 C44 121.9(10) . . ? C46 C45 H45 119.1 . . ? C44 C45 H45 119.1 . . ? C45 C46 C41 117.7(10) . . ? C45 C46 C30 121.1(9) . . ? C41 C46 C30 121.0(10) . . ? O41 S4 O43 112.4(9) . . ? O41 S4 O42 116.3(8) . . ? O43 S4 O42 105.2(10) . . ? O41 S4 C44 108.6(6) . . ? O43 S4 C44 106.1(6) . . ? O42 S4 C44 107.8(6) . . ? C42 C40 C16 112.7(8) . . ? C42 C40 H40A 109.1 . . ? C16 C40 H40A 109.1 . . ? C42 C40 H40B 109.1 . . ? C16 C40 H40B 109.1 . . ? H40A C40 H40B 107.8 . . ? C31A P1A C41A 111.6(6) . . ? C31A P1A C21A 106.8(6) . . ? C41A P1A C21A 110.3(6) . . ? C31A P1A C10A 109.4(6) . . ? C41A P1A C10A 108.9(5) . . ? C21A P1A C10A 109.8(6) . . ? C11A C10A P1A 111.9(8) . . ? C11A C10A H10C 109.2 . . ? P1A C10A H10C 109.2 . . ? C11A C10A H10D 109.2 . . ? P1A C10A H10D 109.2 . . ? H10C C10A H10D 107.9 . . ? C16A C11A C12A 118.0(10) . . ? C16A C11A C10A 121.9(10) . . ? C12A C11A C10A 120.0(10) . . ? C13A C12A C11A 120.0(11) . . ? C13A C12A H12A 120.0 . . ? C11A C12A H12A 120.0 . . ? C14A C13A C12A 120.4(11) . . ? C14A C13A H13A 119.8 . . ? C12A C13A H13A 119.8 . . ? C13A C14A C15A 120.9(11) . . ? C13A C14A H14A 119.6 . . ? C15A C14A H14A 119.6 . . ? C16A C15A C14A 119.4(11) . . ? C16A C15A H15A 120.3 . . ? C14A C15A H15A 120.3 . . ? C15A C16A C11A 121.3(10) . . ? C15A C16A H16A 119.4 . . ? C11A C16A H16A 119.4 . . ? C26A C21A C22A 121.4(12) . . ? C26A C21A P1A 120.1(11) . . ? C22A C21A P1A 118.1(11) . . ? C21A C22A C23A 116.1(14) . . ? C21A C22A H22A 122.0 . . ? C23A C22A H22A 122.0 . . ? C24A C23A C22A 123.0(16) . . ? C24A C23A H23A 118.5 . . ? C22A C23A H23A 118.5 . . ? C23A C24A C25A 119.9(16) . . ? C23A C24A H24A 120.1 . . ? C25A C24A H24A 120.1 . . ? C24A C25A C26A 119.5(17) . . ? C24A C25A H25A 120.3 . . ? C26A C25A H25A 120.3 . . ? C21A C26A C25A 120.2(15) . . ? C21A C26A H26A 119.9 . . ? C25A C26A H26A 119.9 . . ? C36A C31A C32A 117.4(13) . . ? C36A C31A P1A 122.3(12) . . ? C32A C31A P1A 120.3(10) . . ? C31A C32A C33A 120.1(15) . . ? C31A C32A H32A 119.9 . . ? C33A C32A H32A 119.9 . . ? C34A C33A C32A 118.6(17) . . ? C34A C33A H33A 120.7 . . ? C32A C33A H33A 120.7 . . ? C35A C34A C33A 120.7(18) . . ? C35A C34A H34A 119.7 . . ? C33A C34A H34A 119.7 . . ? C34A C35A C36A 120.7(18) . . ? C34A C35A H35A 119.6 . . ? C36A C35A H35A 119.6 . . ? C35A C36A C31A 122.4(16) . . ? C35A C36A H36A 118.8 . . ? C31A C36A H36A 118.8 . . ? C42A C41A C46A 119.7(11) . . ? C42A C41A P1A 120.3(10) . . ? C46A C41A P1A 119.9(9) . . ? C43A C42A C41A 118.9(11) . . ? C43A C42A H42A 120.6 . . ? C41A C42A H42A 120.6 . . ? C44A C43A C42A 121.2(12) . . ? C44A C43A H43A 119.4 . . ? C42A C43A H43A 119.4 . . ? C43A C44A C45A 119.9(12) . . ? C43A C44A H44A 120.0 . . ? C45A C44A H44A 120.0 . . ? C46A C45A C44A 118.8(12) . . ? C46A C45A H45A 120.6 . . ? C44A C45A H45A 120.6 . . ? C45A C46A C41A 121.5(11) . . ? C45A C46A H46A 119.2 . . ? C41A C46A H46A 119.2 . . ? C31B P1B C41B 109.1(5) . . ? C31B P1B C21B 110.4(4) . . ? C41B P1B C21B 109.1(5) . . ? C31B P1B C10B 106.9(5) . . ? C41B P1B C10B 110.6(4) . . ? C21B P1B C10B 110.7(4) . . ? C11B C10B P1B 116.1(7) . . ? C11B C10B H10E 108.3 . . ? P1B C10B H10E 108.3 . . ? C11B C10B H10F 108.3 . . ? P1B C10B H10F 108.3 . . ? H10E C10B H10F 107.4 . . ? C16B C11B C12B 119.5(10) . . ? C16B C11B C10B 120.9(9) . . ? C12B C11B C10B 119.5(9) . . ? C13B C12B C11B 119.7(10) . . ? C13B C12B H12B 120.1 . . ? C11B C12B H12B 120.1 . . ? C14B C13B C12B 121.4(11) . . ? C14B C13B H13B 119.3 . . ? C12B C13B H13B 119.3 . . ? C13B C14B C15B 119.3(11) . . ? C13B C14B H14B 120.4 . . ? C15B C14B H14B 120.4 . . ? C16B C15B C14B 120.7(10) . . ? C16B C15B H15B 119.7 . . ? C14B C15B H15B 119.7 . . ? C11B C16B C15B 119.3(10) . . ? C11B C16B H16B 120.3 . . ? C15B C16B H16B 120.3 . . ? C22B C21B C26B 121.4(9) . . ? C22B C21B P1B 119.6(8) . . ? C26B C21B P1B 118.9(7) . . ? C21B C22B C23B 118.5(9) . . ? C21B C22B H22B 120.7 . . ? C23B C22B H22B 120.7 . . ? C24B C23B C22B 119.9(10) . . ? C24B C23B H23B 120.0 . . ? C22B C23B H23B 120.0 . . ? C23B C24B C25B 122.5(9) . . ? C23B C24B H24B 118.8 . . ? C25B C24B H24B 118.8 . . ? C24B C25B C26B 118.8(10) . . ? C24B C25B H25B 120.6 . . ? C26B C25B H25B 120.6 . . ? C21B C26B C25B 118.9(9) . . ? C21B C26B H26B 120.6 . . ? C25B C26B H26B 120.6 . . ? C32B C31B C36B 118.6(9) . . ? C32B C31B P1B 121.1(7) . . ? C36B C31B P1B 120.1(8) . . ? C31B C32B C33B 120.5(9) . . ? C31B C32B H32B 119.7 . . ? C33B C32B H32B 119.7 . . ? C34B C33B C32B 118.8(10) . . ? C34B C33B H33B 120.6 . . ? C32B C33B H33B 120.6 . . ? C35B C34B C33B 121.9(10) . . ? C35B C34B H34B 119.0 . . ? C33B C34B H34B 119.0 . . ? C34B C35B C36B 119.4(10) . . ? C34B C35B H35B 120.3 . . ? C36B C35B H35B 120.3 . . ? C35B C36B C31B 120.7(9) . . ? C35B C36B H36B 119.6 . . ? C31B C36B H36B 119.6 . . ? C46B C41B C42B 118.5(10) . . ? C46B C41B P1B 121.6(8) . . ? C42B C41B P1B 119.9(8) . . ? C43B C42B C41B 120.2(10) . . ? C43B C42B H42B 119.9 . . ? C41B C42B H42B 119.9 . . ? C42B C43B C44B 120.6(11) . . ? C42B C43B H43B 119.7 . . ? C44B C43B H43B 119.7 . . ? C43B C44B C45B 120.2(11) . . ? C43B C44B H44B 119.9 . . ? C45B C44B H44B 119.9 . . ? C46B C45B C44B 120.2(11) . . ? C46B C45B H45B 119.9 . . ? C44B C45B H45B 119.9 . . ? C45B C46B C41B 120.2(10) . . ? C45B C46B H46B 119.9 . . ? C41B C46B H46B 119.9 . . ? N1 C1 H1A 109.5 . . ? N1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? N1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C2 N1 C4 108.0 . . ? C2 N1 C1 132(3) . . ? C4 N1 C1 120(3) . . ? N1 C2 N2 108.0 . . ? N1 C2 H2A 126.0 . . ? N2 C2 H2A 126.0 . . ? C2 N2 C3 108.0 . . ? C2 N2 C5 124(2) . . ? C3 N2 C5 128(2) . . ? C4 C3 N2 108.0 . . ? C4 C3 H3A 126.0 . . ? N2 C3 H3A 126.0 . . ? C3 C4 N1 108.0 . . ? C3 C4 H4A 126.0 . . ? N1 C4 H4A 126.0 . . ? N2 C5 C6 107(2) . . ? N2 C5 H5A 110.4 . . ? C6 C5 H5A 110.4 . . ? N2 C5 H5B 110.4 . . ? C6 C5 H5B 110.4 . . ? H5A C5 H5B 108.6 . . ? C5 C6 C7 113.7(12) . . ? C5 C6 H6A 108.8 . . ? C7 C6 H6A 108.8 . . ? C5 C6 H6B 108.8 . . ? C7 C6 H6B 108.8 . . ? H6A C6 H6B 107.7 . . ? C6 C7 C8 113.1(12) . . ? C6 C7 H7A 109.0 . . ? C8 C7 H7A 109.0 . . ? C6 C7 H7B 109.0 . . ? C8 C7 H7B 109.0 . . ? H7A C7 H7B 107.8 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N1' C1' H1'A 109.5 . . ? N1' C1' H1'B 109.5 . . ? H1'A C1' H1'B 109.5 . . ? N1' C1' H1'C 109.5 . . ? H1'A C1' H1'C 109.5 . . ? H1'B C1' H1'C 109.5 . . ? C4' N1' C2' 108.0 . . ? C4' N1' C1' 130(3) . . ? C2' N1' C1' 122(3) . . ? N2' C2' N1' 108.0 . . ? N2' C2' H2'A 126.0 . . ? N1' C2' H2'A 126.0 . . ? C2' N2' C3' 108.0 . . ? C2' N2' C5' 118(2) . . ? C3' N2' C5' 134(2) . . ? N2' C3' C4' 108.0 . . ? N2' C3' H3'A 126.0 . . ? C4' C3' H3'A 126.0 . . ? N1' C4' C3' 108.0 . . ? N1' C4' H4'A 126.0 . . ? C3' C4' H4'A 126.0 . . ? N2' C5' C6' 117(2) . . ? N2' C5' H5'A 108.2 . . ? C6' C5' H5'A 108.2 . . ? N2' C5' H5'B 108.2 . . ? C6' C5' H5'B 108.2 . . ? H5'A C5' H5'B 107.3 . . ? C5' C6' C7' 115.4(12) . . ? C5' C6' H6'A 108.4 . . ? C7' C6' H6'A 108.4 . . ? C5' C6' H6'B 108.4 . . ? C7' C6' H6'B 108.4 . . ? H6'A C6' H6'B 107.5 . . ? C6' C7' C8' 114.0(12) . . ? C6' C7' H7'A 108.8 . . ? C8' C7' H7'A 108.8 . . ? C6' C7' H7'B 108.8 . . ? C8' C7' H7'B 108.8 . . ? H7'A C7' H7'B 107.7 . . ? C7' C8' H8'A 109.5 . . ? C7' C8' H8'B 109.5 . . ? H8'A C8' H8'B 109.5 . . ? C7' C8' H8'C 109.5 . . ? H8'A C8' H8'C 109.5 . . ? H8'B C8' H8'C 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O03W Gd1 O03W O04W -149(2) 2_656 . . 2_656 ? Gd1 Gd1 O03W O04W -149(2) 2_656 . . 2_656 ? O06W Gd1 O03W O04W 129.6(19) 2_656 . . 2_656 ? O06W Gd1 O03W O04W -85.3(17) . . . 2_656 ? O04W Gd1 O03W O04W -162.9(13) . . . 2_656 ? O08W Gd1 O03W O04W 25(2) . . . 2_656 ? O05W Gd1 O03W O04W -15.1(15) . . . 2_656 ? O02W Gd1 O03W O04W 68.8(16) . . . 2_656 ? O01W Gd1 O03W O04W 118.2(15) . . . 2_656 ? O07W Gd1 O03W O04W -88(2) . . . 2_656 ? O03W Gd1 O03W Gd1 0.003(2) 2_656 . . 2_656 ? O04W Gd1 O03W Gd1 149(2) 2_656 . . 2_656 ? O06W Gd1 O03W Gd1 -81.8(10) 2_656 . . 2_656 ? O06W Gd1 O03W Gd1 63.3(9) . . . 2_656 ? O04W Gd1 O03W Gd1 -14.3(10) . . . 2_656 ? O08W Gd1 O03W Gd1 173.6(5) . . . 2_656 ? O05W Gd1 O03W Gd1 133.5(11) . . . 2_656 ? O02W Gd1 O03W Gd1 -142.6(12) . . . 2_656 ? O01W Gd1 O03W Gd1 -93.2(11) . . . 2_656 ? O07W Gd1 O03W Gd1 61.0(17) . . . 2_656 ? O03W Gd1 O03W O07W 64.1(18) 2_656 . . 2_656 ? Gd1 Gd1 O03W O07W 64.1(18) 2_656 . . 2_656 ? O04W Gd1 O03W O07W -147(3) 2_656 . . 2_656 ? O06W Gd1 O03W O07W -17.7(17) 2_656 . . 2_656 ? O06W Gd1 O03W O07W 127(2) . . . 2_656 ? O04W Gd1 O03W O07W 50(2) . . . 2_656 ? O08W Gd1 O03W O07W -122.3(18) . . . 2_656 ? O05W Gd1 O03W O07W -162(2) . . . 2_656 ? O02W Gd1 O03W O07W -79(2) . . . 2_656 ? O01W Gd1 O03W O07W -29(2) . . . 2_656 ? O07W Gd1 O03W O07W 125.0(16) . . . 2_656 ? Gd1 Gd1 O04W O03W 146(2) 2_656 . . 2_656 ? O04W Gd1 O04W O03W 146(2) 2_656 . . 2_656 ? O06W Gd1 O04W O03W -141(2) 2_656 . . 2_656 ? O06W Gd1 O04W O03W 84(2) . . . 2_656 ? O08W Gd1 O04W O03W -31(3) . . . 2_656 ? O05W Gd1 O04W O03W 91(3) . . . 2_656 ? O02W Gd1 O04W O03W -132(2) . . . 2_656 ? O03W Gd1 O04W O03W 157.3(17) . . . 2_656 ? O01W Gd1 O04W O03W -74(2) . . . 2_656 ? O07W Gd1 O04W O03W 13(2) . . . 2_656 ? O03W Gd1 O04W O05W 164(3) 2_656 . . 2_656 ? Gd1 Gd1 O04W O05W -49.3(11) 2_656 . . 2_656 ? O04W Gd1 O04W O05W -49.3(11) 2_656 . . 2_656 ? O06W Gd1 O04W O05W 23.1(12) 2_656 . . 2_656 ? O06W Gd1 O04W O05W -112.2(13) . . . 2_656 ? O08W Gd1 O04W O05W 133.0(11) . . . 2_656 ? O05W Gd1 O04W O05W -104.9(13) . . . 2_656 ? O02W Gd1 O04W O05W 32.5(16) . . . 2_656 ? O03W Gd1 O04W O05W -38.4(15) . . . 2_656 ? O01W Gd1 O04W O05W 90.4(12) . . . 2_656 ? O07W Gd1 O04W O05W 177.2(13) . . . 2_656 ? O03W Gd1 O04W Gd1 -146(2) 2_656 . . 2_656 ? O04W Gd1 O04W Gd1 0.0 2_656 . . 2_656 ? O06W Gd1 O04W Gd1 72.5(6) 2_656 . . 2_656 ? O06W Gd1 O04W Gd1 -62.8(5) . . . 2_656 ? O08W Gd1 O04W Gd1 -177.7(5) . . . 2_656 ? O05W Gd1 O04W Gd1 -55.5(11) . . . 2_656 ? O02W Gd1 O04W Gd1 81.9(8) . . . 2_656 ? O03W Gd1 O04W Gd1 11.0(8) . . . 2_656 ? O01W Gd1 O04W Gd1 139.7(5) . . . 2_656 ? O07W Gd1 O04W Gd1 -133.5(5) . . . 2_656 ? O03W Gd1 O05W O04W 134.6(18) 2_656 . . 2_656 ? Gd1 Gd1 O05W O04W 41.0(9) 2_656 . . 2_656 ? O06W Gd1 O05W O04W -27.6(12) 2_656 . . 2_656 ? O06W Gd1 O05W O04W 94.7(11) . . . 2_656 ? O04W Gd1 O05W O04W 86.8(14) . . . 2_656 ? O08W Gd1 O05W O04W -134.7(11) . . . 2_656 ? O02W Gd1 O05W O04W -60.6(10) . . . 2_656 ? O03W Gd1 O05W O04W 11.8(11) . . . 2_656 ? O01W Gd1 O05W O04W -114.6(10) . . . 2_656 ? O07W Gd1 O05W O04W 158.0(9) . . . 2_656 ? O03W Gd1 O06W Gd1 91.2(12) 2_656 . . 2_656 ? O04W Gd1 O06W Gd1 -73.7(6) 2_656 . . 2_656 ? O06W Gd1 O06W Gd1 0.0 2_656 . . 2_656 ? O04W Gd1 O06W Gd1 60.1(5) . . . 2_656 ? O08W Gd1 O06W Gd1 -166.8(4) . . . 2_656 ? O05W Gd1 O06W Gd1 -115.6(6) . . . 2_656 ? O02W Gd1 O06W Gd1 -78.9(10) . . . 2_656 ? O03W Gd1 O06W Gd1 -42.2(8) . . . 2_656 ? O01W Gd1 O06W Gd1 103.2(9) . . . 2_656 ? O07W Gd1 O06W Gd1 136.4(6) . . . 2_656 ? Gd1 Gd1 O07W O03W -52.9(16) 2_656 . . 2_656 ? O04W Gd1 O07W O03W -137.3(17) 2_656 . . 2_656 ? O06W Gd1 O07W O03W 30.2(19) 2_656 . . 2_656 ? O06W Gd1 O07W O03W -95.1(17) . . . 2_656 ? O04W Gd1 O07W O03W -9.4(17) . . . 2_656 ? O08W Gd1 O07W O03W 138.2(17) . . . 2_656 ? O05W Gd1 O07W O03W -156.9(16) . . . 2_656 ? O02W Gd1 O07W O03W 124.4(18) . . . 2_656 ? O03W Gd1 O07W O03W -93(2) . . . 2_656 ? O01W Gd1 O07W O03W 67.5(16) . . . 2_656 ? O1 C11 C12 C13 -179.9(9) . . . . ? C16 C11 C12 C13 3.0(14) . . . . ? O1 C11 C12 C10 -2.0(13) . . . . ? C16 C11 C12 C10 -179.0(8) . . . . ? C11 C12 C13 C14 -1.0(15) . . . . ? C10 C12 C13 C14 -178.9(9) . . . . ? C12 C13 C14 C15 -0.6(15) . . . . ? C12 C13 C14 S1 -178.8(8) . . . . ? C13 C14 C15 C16 0.0(14) . . . . ? S1 C14 C15 C16 178.3(8) . . . . ? C14 C15 C16 C11 2.0(14) . . . . ? C14 C15 C16 C40 -180.0(8) . . . . ? O1 C11 C16 C15 179.4(9) . . . . ? C12 C11 C16 C15 -3.5(14) . . . . ? O1 C11 C16 C40 1.4(13) . . . . ? C12 C11 C16 C40 178.4(8) . . . . ? C13 C14 S1 O11' -8.3(11) . . . . ? C15 C14 S1 O11' 173.5(10) . . . . ? C13 C14 S1 O13' -135.8(10) . . . . ? C15 C14 S1 O13' 46.0(10) . . . . ? C13 C14 S1 O11 24.9(11) . . . . ? C15 C14 S1 O11 -153.3(10) . . . . ? C13 C14 S1 O12 145.9(11) . . . . ? C15 C14 S1 O12 -32.3(11) . . . . ? C13 C14 S1 O13 -94.2(11) . . . . ? C15 C14 S1 O13 87.5(11) . . . . ? C13 C14 S1 O12' 109.7(10) . . . . ? C15 C14 S1 O12' -68.5(10) . . . . ? C13 C12 C10 C26 90.4(12) . . . . ? C11 C12 C10 C26 -87.5(12) . . . . ? O2 C21 C22 C23 177.6(9) . . . . ? C26 C21 C22 C23 0.3(15) . . . . ? O2 C21 C22 C20 -2.2(14) . . . . ? C26 C21 C22 C20 -179.6(9) . . . . ? C21 C22 C23 C24 -1.6(15) . . . . ? C20 C22 C23 C24 178.2(9) . . . . ? C22 C23 C24 C25 2.8(15) . . . . ? C22 C23 C24 S2 -173.4(8) . . . . ? C23 C24 C25 C26 -2.8(15) . . . . ? S2 C24 C25 C26 173.5(8) . . . . ? C24 C25 C26 C21 1.5(15) . . . . ? C24 C25 C26 C10 -178.3(9) . . . . ? O2 C21 C26 C25 -177.5(9) . . . . ? C22 C21 C26 C25 -0.2(15) . . . . ? O2 C21 C26 C10 2.3(15) . . . . ? C22 C21 C26 C10 179.5(9) . . . . ? C12 C10 C26 C25 -99.0(11) . . . . ? C12 C10 C26 C21 81.3(13) . . . . ? C23 C24 S2 O22 -35.6(10) . . . . ? C25 C24 S2 O22 148.1(9) . . . . ? C23 C24 S2 O21' 35.8(11) . . . . ? C25 C24 S2 O21' -140.4(11) . . . . ? C23 C24 S2 O21 -166.0(9) . . . . ? C25 C24 S2 O21 17.7(10) . . . . ? C23 C24 S2 O22' 164.1(11) . . . . ? C25 C24 S2 O22' -12.2(11) . . . . ? C23 C24 S2 O23' -81.7(11) . . . . ? C25 C24 S2 O23' 102.0(11) . . . . ? C23 C24 S2 O23 80.0(9) . . . . ? C25 C24 S2 O23 -96.3(9) . . . . ? C21 C22 C20 C36 -77.1(13) . . . . ? C23 C22 C20 C36 103.0(11) . . . . ? O3 C31 C32 C33 173.5(9) . . . . ? C36 C31 C32 C33 -3.5(15) . . . . ? O3 C31 C32 C30 -10.1(14) . . . . ? C36 C31 C32 C30 172.9(9) . . . . ? C31 C32 C33 C34 3.4(16) . . . . ? C30 C32 C33 C34 -173.0(9) . . . . ? C32 C33 C34 C35 -1.0(15) . . . . ? C32 C33 C34 S3 -177.8(8) . . . . ? C33 C34 C35 C36 -1.4(15) . . . . ? S3 C34 C35 C36 175.4(8) . . . . ? C34 C35 C36 C31 1.3(15) . . . . ? C34 C35 C36 C20 178.1(9) . . . . ? O3 C31 C36 C35 -175.7(9) . . . . ? C32 C31 C36 C35 1.2(15) . . . . ? O3 C31 C36 C20 7.6(14) . . . . ? C32 C31 C36 C20 -175.5(9) . . . . ? C22 C20 C36 C35 -84.0(12) . . . . ? C22 C20 C36 C31 92.7(12) . . . . ? C33 C34 S3 O31' 177.5(9) . . . . ? C35 C34 S3 O31' 0.8(10) . . . . ? C33 C34 S3 O33 -123.0(11) . . . . ? C35 C34 S3 O33 60.3(11) . . . . ? C33 C34 S3 O31 3.8(12) . . . . ? C35 C34 S3 O31 -172.9(11) . . . . ? C33 C34 S3 O33' 51.0(10) . . . . ? C35 C34 S3 O33' -125.7(9) . . . . ? C33 C34 S3 O32' -63.8(10) . . . . ? C35 C34 S3 O32' 119.5(9) . . . . ? C33 C34 S3 O32 119.7(11) . . . . ? C35 C34 S3 O32 -57.0(11) . . . . ? C33 C32 C30 C46 80.8(12) . . . . ? C31 C32 C30 C46 -95.4(12) . . . . ? O4 C41 C42 C43 176.6(8) . . . . ? C46 C41 C42 C43 0.5(14) . . . . ? O4 C41 C42 C40 -4.3(13) . . . . ? C46 C41 C42 C40 179.6(8) . . . . ? C41 C42 C43 C44 -0.4(15) . . . . ? C40 C42 C43 C44 -179.6(9) . . . . ? C42 C43 C44 C45 0.6(16) . . . . ? C42 C43 C44 S4 -177.1(8) . . . . ? C43 C44 C45 C46 -0.7(16) . . . . ? S4 C44 C45 C46 176.9(8) . . . . ? C44 C45 C46 C41 0.8(15) . . . . ? C44 C45 C46 C30 175.3(9) . . . . ? O4 C41 C46 C45 -176.8(9) . . . . ? C42 C41 C46 C45 -0.7(14) . . . . ? O4 C41 C46 C30 8.7(13) . . . . ? C42 C41 C46 C30 -175.2(9) . . . . ? C32 C30 C46 C45 -85.9(11) . . . . ? C32 C30 C46 C41 88.4(11) . . . . ? C43 C44 S4 O41 -163.5(10) . . . . ? C45 C44 S4 O41 18.9(12) . . . . ? C43 C44 S4 O43 75.6(12) . . . . ? C45 C44 S4 O43 -102.0(12) . . . . ? C43 C44 S4 O42 -36.7(12) . . . . ? C45 C44 S4 O42 145.7(11) . . . . ? C43 C42 C40 C16 88.5(12) . . . . ? C41 C42 C40 C16 -90.6(12) . . . . ? C15 C16 C40 C42 -91.4(12) . . . . ? C11 C16 C40 C42 86.6(12) . . . . ? C31A P1A C10A C11A -175.0(8) . . . . ? C41A P1A C10A C11A -52.7(9) . . . . ? C21A P1A C10A C11A 68.2(9) . . . . ? P1A C10A C11A C16A -84.8(12) . . . . ? P1A C10A C11A C12A 90.0(11) . . . . ? C16A C11A C12A C13A 2.4(16) . . . . ? C10A C11A C12A C13A -172.6(10) . . . . ? C11A C12A C13A C14A -0.4(17) . . . . ? C12A C13A C14A C15A -2.7(17) . . . . ? C13A C14A C15A C16A 3.7(16) . . . . ? C14A C15A C16A C11A -1.6(16) . . . . ? C12A C11A C16A C15A -1.4(16) . . . . ? C10A C11A C16A C15A 173.5(10) . . . . ? C31A P1A C21A C26A 102.5(11) . . . . ? C41A P1A C21A C26A -19.0(11) . . . . ? C10A P1A C21A C26A -139.0(10) . . . . ? C31A P1A C21A C22A -69.6(10) . . . . ? C41A P1A C21A C22A 168.9(9) . . . . ? C10A P1A C21A C22A 48.9(10) . . . . ? C26A C21A C22A C23A 0.7(18) . . . . ? P1A C21A C22A C23A 172.7(9) . . . . ? C21A C22A C23A C24A 0.3(19) . . . . ? C22A C23A C24A C25A 0(2) . . . . ? C23A C24A C25A C26A -1(2) . . . . ? C22A C21A C26A C25A -2(2) . . . . ? P1A C21A C26A C25A -173.8(11) . . . . ? C24A C25A C26A C21A 2(2) . . . . ? C41A P1A C31A C36A 106.7(11) . . . . ? C21A P1A C31A C36A -13.9(13) . . . . ? C10A P1A C31A C36A -132.6(11) . . . . ? C41A P1A C31A C32A -73.6(12) . . . . ? C21A P1A C31A C32A 165.8(11) . . . . ? C10A P1A C31A C32A 47.0(12) . . . . ? C36A C31A C32A C33A 0(2) . . . . ? P1A C31A C32A C33A -179.2(10) . . . . ? C31A C32A C33A C34A -2(2) . . . . ? C32A C33A C34A C35A 3(3) . . . . ? C33A C34A C35A C36A -3(3) . . . . ? C34A C35A C36A C31A 1(3) . . . . ? C32A C31A C36A C35A 0(2) . . . . ? P1A C31A C36A C35A 179.5(12) . . . . ? C31A P1A C41A C42A 14.5(11) . . . . ? C21A P1A C41A C42A 133.0(9) . . . . ? C10A P1A C41A C42A -106.4(9) . . . . ? C31A P1A C41A C46A -167.9(9) . . . . ? C21A P1A C41A C46A -49.3(9) . . . . ? C10A P1A C41A C46A 71.2(9) . . . . ? C46A C41A C42A C43A 0.4(15) . . . . ? P1A C41A C42A C43A 178.0(8) . . . . ? C41A C42A C43A C44A 0.3(16) . . . . ? C42A C43A C44A C45A -1.6(16) . . . . ? C43A C44A C45A C46A 2.2(15) . . . . ? C44A C45A C46A C41A -1.5(16) . . . . ? C42A C41A C46A C45A 0.2(16) . . . . ? P1A C41A C46A C45A -177.4(8) . . . . ? C31B P1B C10B C11B -177.5(7) . . . . ? C41B P1B C10B C11B -58.8(8) . . . . ? C21B P1B C10B C11B 62.2(8) . . . . ? P1B C10B C11B C16B -97.3(10) . . . . ? P1B C10B C11B C12B 83.6(10) . . . . ? C16B C11B C12B C13B 2.3(15) . . . . ? C10B C11B C12B C13B -178.6(9) . . . . ? C11B C12B C13B C14B -2.0(16) . . . . ? C12B C13B C14B C15B 0.9(18) . . . . ? C13B C14B C15B C16B 0.0(18) . . . . ? C12B C11B C16B C15B -1.4(15) . . . . ? C10B C11B C16B C15B 179.5(9) . . . . ? C14B C15B C16B C11B 0.3(17) . . . . ? C31B P1B C21B C22B -83.9(8) . . . . ? C41B P1B C21B C22B 156.2(8) . . . . ? C10B P1B C21B C22B 34.3(9) . . . . ? C31B P1B C21B C26B 92.7(9) . . . . ? C41B P1B C21B C26B -27.2(9) . . . . ? C10B P1B C21B C26B -149.1(8) . . . . ? C26B C21B C22B C23B 2.6(14) . . . . ? P1B C21B C22B C23B 179.1(7) . . . . ? C21B C22B C23B C24B -0.6(14) . . . . ? C22B C23B C24B C25B -1.8(15) . . . . ? C23B C24B C25B C26B 2.1(15) . . . . ? C22B C21B C26B C25B -2.3(15) . . . . ? P1B C21B C26B C25B -178.8(7) . . . . ? C24B C25B C26B C21B 0.0(15) . . . . ? C41B P1B C31B C32B -83.7(8) . . . . ? C21B P1B C31B C32B 156.5(8) . . . . ? C10B P1B C31B C32B 36.0(9) . . . . ? C41B P1B C31B C36B 90.7(8) . . . . ? C21B P1B C31B C36B -29.1(9) . . . . ? C10B P1B C31B C36B -149.6(8) . . . . ? C36B C31B C32B C33B -1.3(14) . . . . ? P1B C31B C32B C33B 173.2(8) . . . . ? C31B C32B C33B C34B -0.6(15) . . . . ? C32B C33B C34B C35B 2.0(16) . . . . ? C33B C34B C35B C36B -1.4(16) . . . . ? C34B C35B C36B C31B -0.6(15) . . . . ? C32B C31B C36B C35B 1.9(14) . . . . ? P1B C31B C36B C35B -172.7(8) . . . . ? C31B P1B C41B C46B -166.5(8) . . . . ? C21B P1B C41B C46B -45.9(9) . . . . ? C10B P1B C41B C46B 76.1(9) . . . . ? C31B P1B C41B C42B 13.6(9) . . . . ? C21B P1B C41B C42B 134.2(7) . . . . ? C10B P1B C41B C42B -103.8(8) . . . . ? C46B C41B C42B C43B 0.1(13) . . . . ? P1B C41B C42B C43B 179.9(7) . . . . ? C41B C42B C43B C44B 0.2(14) . . . . ? C42B C43B C44B C45B 0.4(15) . . . . ? C43B C44B C45B C46B -1.3(16) . . . . ? C44B C45B C46B C41B 1.5(15) . . . . ? C42B C41B C46B C45B -0.9(14) . . . . ? P1B C41B C46B C45B 179.2(8) . . . . ? C4 N1 C2 N2 0.0 . . . . ? C1 N1 C2 N2 179.99(16) . . . . ? N1 C2 N2 C3 0.0 . . . . ? N1 C2 N2 C5 179.9(4) . . . . ? C2 N2 C3 C4 0.0 . . . . ? C5 N2 C3 C4 -179.9(4) . . . . ? N2 C3 C4 N1 0.0 . . . . ? C2 N1 C4 C3 0.0 . . . . ? C1 N1 C4 C3 -179.99(14) . . . . ? C2 N2 C5 C6 -108(2) . . . . ? C3 N2 C5 C6 72(3) . . . . ? N2 C5 C6 C7 75(5) . . . . ? C5 C6 C7 C8 -147(7) . . . . ? C4' N1' C2' N2' 0.0 . . . . ? C1' N1' C2' N2' 180.00(13) . . . . ? N1' C2' N2' C3' 0.0 . . . . ? N1' C2' N2' C5' 180.0(3) . . . . ? C2' N2' C3' C4' 0.0 . . . . ? C5' N2' C3' C4' -180.0(4) . . . . ? C2' N1' C4' C3' 0.0 . . . . ? C1' N1' C4' C3' 180.00(14) . . . . ? N2' C3' C4' N1' 0.0 . . . . ? C2' N2' C5' C6' 67(3) . . . . ? C3' N2' C5' C6' -113(3) . . . . ? N2' C5' C6' C7' 54(6) . . . . ? C5' C6' C7' C8' -129(6) . . . . ? 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 O1 H1 O4 0.85 1.74 2.579(9) 167.1 . O2 H2 O1 0.85 1.61 2.449(9) 168.7 . O3 H3 O2 0.85 1.86 2.627(9) 149.5 . O4 H4 O3 0.85 2.10 2.941(9) 169.7 . _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 0.955 _refine_diff_density_min -0.654 _refine_diff_density_rms 0.094 # Attachment 'Complex_II.cif' data_250708c _database_code_depnum_ccdc_archive 'CCDC 728619' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; C28 H34 Gd O23 S4, C28 H33 Gd O23 S4, C8 H15 N2, 2(C25 H22 P), 8.5(H2 O), 0.5(C H4 O) ; _chemical_formula_sum 'C114.50 H145 Gd2 N2 O55 P2 S8' _chemical_formula_weight 3062.25 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_int_tables_number 2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.8192(1) _cell_length_b 18.6718(3) _cell_length_c 28.8700(4) _cell_angle_alpha 100.278(1) _cell_angle_beta 99.635(1) _cell_angle_gamma 98.348(1) _cell_volume 6593.41(15) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 67456 _cell_measurement_theta_min 3.3 _cell_measurement_theta_max 30.7 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.542 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3144 _exptl_absorpt_coefficient_mu 1.241 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8074 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini-R Ultra, Ruby CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.4738 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 155673 _diffrn_reflns_av_R_equivalents 0.0512 _diffrn_reflns_av_sigmaI/netI 0.0539 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_theta_min 3.35 _diffrn_reflns_theta_max 30.82 _reflns_number_total 37896 _reflns_number_gt 27377 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) ; _computing_cell_refinement ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) ; _computing_data_reduction ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) (compiled Jan 10 2008,16:37:18) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'X-Seed 2.0 (Barbour, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.1200P)^2^+60.0000P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 37896 _refine_ls_number_parameters 1591 _refine_ls_number_restraints 126 _refine_ls_R_factor_all 0.1138 _refine_ls_R_factor_gt 0.0869 _refine_ls_wR_factor_ref 0.2419 _refine_ls_wR_factor_gt 0.2271 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.011 _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 0.85839(2) 0.460968(14) -0.132455(10) 0.01953(8) Uani 1 1 d . . . O01W O 0.9263(3) 0.3547(2) -0.11271(15) 0.0250(8) Uani 1 1 d . . . H01A H 0.9055 0.3450 -0.0877 0.030 Uiso 1 1 d . . . H01B H 0.9947 0.3639 -0.1070 0.030 Uiso 1 1 d . . . O02W O 0.8543(4) 0.4648(3) -0.05096(16) 0.0329(10) Uani 1 1 d . . . H02A H 0.8685 0.4357 -0.0322 0.039 Uiso 1 1 d . . . H02B H 0.8361 0.5020 -0.0348 0.039 Uiso 1 1 d . . . O03W O 0.6748(4) 0.4703(3) -0.12752(17) 0.0322(10) Uani 1 1 d . . . H03A H 0.6366 0.4440 -0.1536 0.039 Uiso 1 1 d . . . H03B H 0.6400 0.5031 -0.1172 0.039 Uiso 1 1 d . . . O04W O 0.9617(3) 0.4262(2) -0.19329(16) 0.0267(9) Uani 1 1 d . . . H04A H 0.9283 0.3934 -0.2176 0.032 Uiso 1 1 d . . . H04B H 1.0260 0.4191 -0.1864 0.032 Uiso 1 1 d . . . O05W O 1.0434(3) 0.5157(2) -0.09932(18) 0.0311(10) Uani 1 1 d . . . H05A H 1.0613 0.5485 -0.0735 0.037 Uiso 1 1 d . . . H05B H 1.0908 0.4882 -0.0992 0.037 Uiso 1 1 d . . . O06W O 0.8637(5) 0.5901(3) -0.1065(2) 0.0508(16) Uani 1 1 d . . . H06A H 0.8261 0.6061 -0.1283 0.061 Uiso 1 1 d . . . H06B H 0.9078 0.6270 -0.0886 0.061 Uiso 1 1 d . . . O07W O 0.8007(4) 0.5080(3) -0.20217(17) 0.0372(11) Uani 1 1 d . . . H07A H 0.7829 0.5502 -0.1958 0.045 Uiso 1 1 d . . . H07B H 0.7986 0.4973 -0.2322 0.045 Uiso 1 1 d . . . O11 O 0.4720(3) 0.0506(2) -0.16586(15) 0.0234(8) Uani 1 1 d . . . H11 H 0.5123 0.0445 -0.1409 0.035 Uiso 0.50 1 calc PR A 1 H11' H 0.4094 0.0529 -0.1604 0.035 Uiso 0.50 1 d PR A 2 C111 C 0.5133(4) 0.1147(3) -0.17766(19) 0.0189(10) Uani 1 1 d . . . C112 C 0.6246(4) 0.1415(3) -0.1669(2) 0.0189(10) Uani 1 1 d . . . C113 C 0.6645(4) 0.2060(3) -0.1802(2) 0.0196(10) Uani 1 1 d . . . H113 H 0.7397 0.2243 -0.1731 0.024 Uiso 1 1 calc R . . C114 C 0.5948(4) 0.2439(3) -0.20384(19) 0.0189(10) Uani 1 1 d . . . C115 C 0.4845(4) 0.2183(3) -0.21426(19) 0.0198(10) Uani 1 1 d . . . H115 H 0.4377 0.2450 -0.2305 0.024 Uiso 1 1 calc R . . C116 C 0.4422(4) 0.1537(3) -0.20096(19) 0.0185(10) Uani 1 1 d . . . S11 S 0.64577(11) 0.32716(7) -0.21950(5) 0.0206(3) Uani 1 1 d . . . O111 O 0.7485(3) 0.3553(2) -0.18561(15) 0.0224(8) Uani 1 1 d . . . O112 O 0.6616(4) 0.3101(2) -0.26891(16) 0.0276(9) Uani 1 1 d . . . O113 O 0.5678(3) 0.3755(2) -0.21341(17) 0.0285(9) Uani 1 1 d . . . C11 C 0.7006(4) 0.1039(3) -0.1374(2) 0.0205(10) Uani 1 1 d . . . H111 H 0.7690 0.1059 -0.1492 0.025 Uiso 1 1 calc R . . H112 H 0.6682 0.0513 -0.1411 0.025 Uiso 1 1 calc R . . O12 O 0.5632(3) 0.0704(2) -0.07362(15) 0.0223(8) Uani 1 1 d . . . H12 H 0.5137 0.0794 -0.0584 0.033 Uiso 0.50 1 calc PR B 1 H12' H 0.5425 0.0714 -0.1030 0.033 Uiso 0.50 1 d PR B 2 C121 C 0.6525(4) 0.1222(3) -0.0548(2) 0.0195(10) Uani 1 1 d . . . C122 C 0.6746(4) 0.1567(3) -0.0059(2) 0.0215(10) Uani 1 1 d . . . C123 C 0.7645(4) 0.2122(3) 0.0118(2) 0.0223(11) Uani 1 1 d . . . H123 H 0.7797 0.2357 0.0448 0.027 Uiso 1 1 calc R . . C124 C 0.8324(4) 0.2339(3) -0.0178(2) 0.0216(10) Uani 1 1 d . . . C125 C 0.8127(4) 0.1973(3) -0.0660(2) 0.0207(10) Uani 1 1 d . . . H125 H 0.8609 0.2103 -0.0860 0.025 Uiso 1 1 calc R . . C126 C 0.7230(4) 0.1421(3) -0.0846(2) 0.0203(10) Uani 1 1 d . . . S12 S 0.94199(11) 0.30637(7) 0.00530(5) 0.0221(3) Uani 1 1 d . . . O121 O 1.0077(3) 0.3068(2) -0.03142(16) 0.0266(9) Uani 1 1 d . . . O122 O 0.8978(3) 0.3749(2) 0.01384(16) 0.0259(9) Uani 1 1 d . . . O123 O 0.9980(4) 0.2920(2) 0.05013(17) 0.0313(10) Uani 1 1 d . . . C12 C 0.6017(5) 0.1340(3) 0.0271(2) 0.0247(11) Uani 1 1 d . . . H121 H 0.6447 0.1410 0.0600 0.030 Uiso 1 1 calc R . . H122 H 0.5699 0.0808 0.0160 0.030 Uiso 1 1 calc R . . O13 O 0.4026(3) 0.0963(2) -0.04041(15) 0.0210(8) Uani 1 1 d . . . H13 H 0.3615 0.1011 -0.0656 0.031 Uiso 0.50 1 calc PR C 1 H13' H 0.4633 0.0897 -0.0468 0.031 Uiso 0.50 1 d PR C 2 C131 C 0.4160(5) 0.1577(3) -0.0063(2) 0.0207(10) Uani 1 1 d . . . C132 C 0.3336(5) 0.2010(3) -0.0044(2) 0.0222(11) Uani 1 1 d . . . C133 C 0.3527(5) 0.2655(3) 0.0303(2) 0.0272(12) Uani 1 1 d . . . H133 H 0.2988 0.2954 0.0315 0.033 Uiso 1 1 calc R . . C134 C 0.4483(6) 0.2871(4) 0.0632(2) 0.0349(14) Uani 1 1 d . . . C135 C 0.5283(5) 0.2434(3) 0.0626(2) 0.0291(13) Uani 1 1 d . . . H135 H 0.5936 0.2582 0.0857 0.035 Uiso 1 1 calc R . . C136 C 0.5121(5) 0.1788(3) 0.0284(2) 0.0230(11) Uani 1 1 d . . . S13 S 0.4727(2) 0.36833(12) 0.10783(8) 0.0535(6) Uani 1 1 d . . . O131 O 0.5883(6) 0.3951(3) 0.1193(3) 0.069(2) Uani 1 1 d . . . O132 O 0.4173(6) 0.4204(4) 0.0866(3) 0.074(2) Uani 1 1 d . . . O133 O 0.4449(6) 0.3446(5) 0.1509(3) 0.076(2) Uani 1 1 d . . . C13 C 0.2300(4) 0.1801(3) -0.0417(2) 0.0221(11) Uani 1 1 d . . . H131 H 0.2062 0.1257 -0.0481 0.027 Uiso 1 1 calc R . . H132 H 0.1737 0.2034 -0.0285 0.027 Uiso 1 1 calc R . . O14 O 0.2853(3) 0.0878(2) -0.12187(15) 0.0230(8) Uani 1 1 d . . . H14 H 0.3311 0.0752 -0.1384 0.034 Uiso 0.50 1 calc PR D 1 H14' H 0.3088 0.0879 -0.0925 0.034 Uiso 0.50 1 d PR D 2 C141 C 0.2690(4) 0.1561(3) -0.1261(2) 0.0194(10) Uani 1 1 d . . . C142 C 0.2804(4) 0.1794(3) -0.1689(2) 0.0190(10) Uani 1 1 d . . . C143 C 0.2643(4) 0.2498(3) -0.1733(2) 0.0206(10) Uani 1 1 d . . . H143 H 0.2702 0.2658 -0.2024 0.025 Uiso 1 1 calc R . . C144 C 0.2397(4) 0.2973(3) -0.1355(2) 0.0217(11) Uani 1 1 d . . . C145 C 0.2272(5) 0.2742(3) -0.0935(2) 0.0220(11) Uani 1 1 d . . . H145 H 0.2092 0.3069 -0.0681 0.026 Uiso 1 1 calc R . . C146 C 0.2409(4) 0.2031(3) -0.0882(2) 0.0200(10) Uani 1 1 d . . . S14 S 0.23377(11) 0.38889(8) -0.14149(6) 0.0243(3) Uani 1 1 d . . . O141 O 0.1988(4) 0.4251(2) -0.09939(18) 0.0327(10) Uani 1 1 d . . . O142 O 0.3407(4) 0.4221(2) -0.14528(18) 0.0309(10) Uani 1 1 d . . . O143 O 0.1544(3) 0.3833(3) -0.18585(17) 0.0295(9) Uani 1 1 d . . . C14 C 0.3204(4) 0.1309(3) -0.2077(2) 0.0204(10) Uani 1 1 d . . . H141 H 0.2851 0.1365 -0.2398 0.024 Uiso 1 1 calc R . . H142 H 0.3021 0.0783 -0.2057 0.024 Uiso 1 1 calc R . . Gd2 Gd 0.68745(3) 0.47869(2) 0.278176(14) 0.03752(10) Uani 1 1 d . . . O08W O 0.5646(5) 0.3706(4) 0.2370(3) 0.0633(19) Uani 1 1 d . F . H08A H 0.5285 0.3640 0.2086 0.076 Uiso 1 1 d . . . H08B H 0.5299 0.3422 0.2513 0.076 Uiso 1 1 d . . . O09W O 0.7328(4) 0.4459(3) 0.20090(18) 0.0349(10) Uani 1 1 d . F . H09A H 0.6953 0.4275 0.1730 0.042 Uiso 1 1 d . . . H09B H 0.7971 0.4401 0.2003 0.042 Uiso 1 1 d . . . O10W O 0.8494(5) 0.4326(5) 0.2911(3) 0.067(2) Uani 1 1 d . F . H10D H 0.8835 0.4426 0.3201 0.080 Uiso 1 1 d . . . H10E H 0.8911 0.4510 0.2746 0.080 Uiso 1 1 d . . . O11W O 0.5891(4) 0.5370(3) 0.2222(2) 0.0472(14) Uani 1 1 d . F . H11A H 0.5382 0.5614 0.2231 0.057 Uiso 1 1 d . . . H11B H 0.6180 0.5455 0.1989 0.057 Uiso 1 1 d . . . O12W O 0.8125(5) 0.5842(3) 0.27126(18) 0.0411(12) Uani 1 1 d . F . H12C H 0.8189 0.5924 0.2437 0.049 Uiso 1 1 d . . . H12D H 0.8679 0.6088 0.2912 0.049 Uiso 1 1 d . . . O13W O 0.7614(9) 0.5537(7) 0.3567(3) 0.112(4) Uani 1 1 d . F . H13C H 0.8283 0.5685 0.3588 0.135 Uiso 1 1 d . . . H13D H 0.7578 0.5269 0.3775 0.135 Uiso 1 1 d . . . O14W O 0.5355(8) 0.5091(6) 0.3081(4) 0.105(4) Uani 1 1 d . F . H14C H 0.5354 0.4891 0.3323 0.126 Uiso 1 1 d . . . H14D H 0.5206 0.5519 0.3161 0.126 Uiso 1 1 d . . . O21 O 0.7974(4) 0.0986(3) 0.38889(18) 0.0381(11) Uani 1 1 d . . . H21 H 0.8445 0.0915 0.3719 0.057 Uiso 0.50 1 calc PR E 1 H21' H 0.8236 0.0989 0.4180 0.057 Uiso 0.50 1 d PR E 2 C211 C 0.7681(5) 0.1632(4) 0.3859(2) 0.0334(14) Uani 1 1 d . . . C212 C 0.7715(6) 0.1898(5) 0.3431(3) 0.0433(18) Uani 1 1 d . . . C213 C 0.7366(8) 0.2564(7) 0.3403(3) 0.063(3) Uani 1 1 d . . . H213 H 0.7377 0.2753 0.3120 0.076 Uiso 1 1 calc R . . C214 C 0.7000(8) 0.2960(6) 0.3785(3) 0.064(3) Uani 1 1 d D F . C215 C 0.6965(7) 0.2688(5) 0.4199(3) 0.0430(17) Uani 1 1 d . . . H215 H 0.6696 0.2951 0.4453 0.052 Uiso 1 1 calc R . . C216 C 0.7320(5) 0.2040(4) 0.4242(2) 0.0298(13) Uani 1 1 d . . . S21 S 0.6434(4) 0.3751(3) 0.37344(18) 0.142(2) Uani 1 1 d D . . O211 O 0.6476(11) 0.3874(7) 0.3260(4) 0.084(2) Uiso 0.50 1 d PD F 1 O212 O 0.5394(8) 0.3641(7) 0.3853(5) 0.084(2) Uiso 0.50 1 d PD F 1 O213 O 0.7176(10) 0.4350(6) 0.4101(4) 0.084(2) Uiso 0.50 1 d PD F 1 O21' O 0.6781(11) 0.4018(7) 0.3336(4) 0.084(2) Uiso 0.50 1 d PD F 2 O22' O 0.5255(7) 0.3462(7) 0.3610(5) 0.084(2) Uiso 0.50 1 d PD F 2 O23' O 0.6737(11) 0.4254(6) 0.4183(4) 0.084(2) Uiso 0.50 1 d PD F 2 C21 C 0.8153(8) 0.1473(6) 0.3029(3) 0.056(2) Uani 1 1 d . H . H211 H 0.7993 0.0937 0.3025 0.067 Uiso 1 1 calc R . . H212 H 0.7794 0.1555 0.2716 0.067 Uiso 1 1 calc R . . O22 O 0.9702(8) 0.0719(4) 0.3469(2) 0.073(2) Uani 1 1 d . . . H22 H 1.0127 0.0670 0.3717 0.109 Uiso 0.50 1 calc PR G 1 H22' H 0.9083 0.0740 0.3534 0.109 Uiso 0.50 1 d PR G 2 C221 C 1.0082(9) 0.1352(5) 0.3335(3) 0.052(2) Uani 1 1 d . H . C222 C 1.1200(9) 0.1624(7) 0.3428(4) 0.072(4) Uani 1 1 d D . . C223 C 1.1548(8) 0.2205(8) 0.3232(4) 0.074(4) Uani 1 1 d . H . H223 H 1.2299 0.2378 0.3274 0.088 Uiso 1 1 calc R . . C224 C 1.0830(7) 0.2549(5) 0.2973(3) 0.0427(17) Uani 1 1 d . . . C225 C 0.9735(6) 0.2327(4) 0.2914(2) 0.0367(15) Uani 1 1 d . H . H225 H 0.9252 0.2585 0.2753 0.044 Uiso 1 1 calc R . . C226 C 0.9346(7) 0.1719(4) 0.3095(3) 0.0431(18) Uani 1 1 d . . . S22 S 1.13538(19) 0.33017(13) 0.27435(8) 0.0482(5) Uani 1 1 d . H . O221 O 1.0570(5) 0.3336(3) 0.2333(2) 0.0499(14) Uani 1 1 d . . . O222 O 1.1550(10) 0.3929(4) 0.3121(3) 0.097(3) Uani 1 1 d . . . O223 O 1.2346(6) 0.3127(5) 0.2593(3) 0.083(3) Uani 1 1 d . . . C22 C 1.1728(12) 0.1017(8) 0.3606(4) 0.042(2) Uiso 0.50 1 d PD H 1 H221 H 1.2382 0.0949 0.3476 0.050 Uiso 0.50 1 calc PR H 1 H222 H 1.1224 0.0539 0.3538 0.050 Uiso 0.50 1 calc PR H 1 O23 O 1.0655(9) 0.0612(6) 0.4330(4) 0.045(3) Uiso 0.50 1 d PD H 1 C231 C 1.1402(7) 0.1151(5) 0.4472(4) 0.039(3) Uiso 0.50 1 d PGD H 1 C232 C 1.1666(9) 0.1529(7) 0.4955(4) 0.049(4) Uiso 0.50 1 d PGD H 1 C233 C 1.2515(9) 0.2139(6) 0.5104(4) 0.063(5) Uiso 0.50 1 d PGD H 1 H233 H 1.2693 0.2394 0.5430 0.075 Uiso 0.50 1 calc PR H 1 C234 C 1.3101(7) 0.2370(5) 0.4770(4) 0.066(5) Uiso 0.50 1 d PGD H 1 C235 C 1.2838(9) 0.1993(6) 0.4288(4) 0.063(5) Uiso 0.50 1 d PGD H 1 H235 H 1.3234 0.2149 0.4062 0.076 Uiso 0.50 1 calc PR H 1 C236 C 1.1988(9) 0.1383(6) 0.4139(4) 0.051(4) Uiso 0.50 1 d PGD H 1 S23 S 1.4178(7) 0.3117(5) 0.4947(3) 0.108(3) Uiso 0.50 1 d PD H 1 O231 O 1.5173(9) 0.2808(11) 0.5003(8) 0.159(4) Uiso 0.50 1 d PD H 1 O232 O 1.4114(17) 0.3524(10) 0.5418(5) 0.159(4) Uiso 0.50 1 d PD H 1 O233 O 1.4154(16) 0.3569(10) 0.4603(7) 0.159(4) Uiso 0.50 1 d PD H 1 C22" C 1.2076(11) 0.1378(9) 0.3769(3) 0.042(2) Uiso 0.50 1 d PD H 2 H22E H 1.1895 0.0832 0.3718 0.050 Uiso 0.50 1 calc PR H 2 H22F H 1.2760 0.1493 0.3658 0.050 Uiso 0.50 1 calc PR H 2 O23" O 1.0773(8) 0.0958(5) 0.4386(4) 0.032(2) Uiso 0.50 1 d PD H 2 C31" C 1.1612(6) 0.1439(4) 0.4591(3) 0.026(2) Uiso 0.50 1 d PGD H 2 C32" C 1.1823(7) 0.1718(5) 0.5078(3) 0.027(2) Uiso 0.50 1 d PGD H 2 C33" C 1.2732(7) 0.2238(5) 0.5289(3) 0.044(4) Uiso 0.50 1 d PGD H 2 H33" H 1.2878 0.2431 0.5625 0.053 Uiso 0.50 1 calc PR H 2 C34" C 1.3431(6) 0.2477(4) 0.5012(3) 0.064(5) Uiso 0.50 1 d PGD H 2 C35" C 1.3221(7) 0.2198(5) 0.4525(3) 0.044(3) Uiso 0.50 1 d PGD H 2 H35" H 1.3703 0.2364 0.4334 0.053 Uiso 0.50 1 calc PR H 2 C36" C 1.2311(7) 0.1679(5) 0.4314(3) 0.027(2) Uiso 0.50 1 d PGD H 2 S23" S 1.4588(6) 0.3121(4) 0.5307(3) 0.093(2) Uiso 0.50 1 d PD H 2 O31" O 1.4284(15) 0.3829(6) 0.5434(8) 0.159(4) Uiso 0.50 1 d PD H 2 O32" O 1.5357(12) 0.3135(12) 0.5000(7) 0.159(4) Uiso 0.50 1 d PD H 2 O33" O 1.5027(15) 0.2880(11) 0.5743(5) 0.159(4) Uiso 0.50 1 d PD H 2 C23 C 1.0974(9) 0.1320(7) 0.5315(5) 0.030(2) Uiso 0.50 1 d PD H 1 H231 H 1.1453 0.1361 0.5629 0.036 Uiso 0.50 1 calc PR H 1 H232 H 1.0614 0.0797 0.5201 0.036 Uiso 0.50 1 calc PR H 1 C23" C 1.1117(8) 0.1451(7) 0.5413(5) 0.030(2) Uiso 0.50 1 d PD H 2 H23E H 1.0905 0.0906 0.5322 0.036 Uiso 0.50 1 calc PR H 2 H23F H 1.1535 0.1581 0.5747 0.036 Uiso 0.50 1 calc PR H 2 O24 O 0.9072(4) 0.0991(3) 0.46880(18) 0.0359(11) Uani 1 1 d . . . H24 H 0.8668 0.1040 0.4435 0.054 Uiso 0.50 1 calc PR I 1 H24' H 0.9694 0.0953 0.4632 0.054 Uiso 0.50 1 d PR I 2 C241 C 0.9151(5) 0.1582(3) 0.5037(2) 0.0266(12) Uani 1 1 d . H . C242 C 0.8298(5) 0.1969(4) 0.5067(2) 0.0259(12) Uani 1 1 d . . . C243 C 0.8418(5) 0.2576(4) 0.5440(2) 0.0312(13) Uani 1 1 d . . . H243 H 0.7850 0.2847 0.5460 0.037 Uiso 1 1 calc R . . C244 C 0.9368(6) 0.2791(4) 0.5785(2) 0.0342(14) Uani 1 1 d . . . C245 C 1.0199(6) 0.2403(5) 0.5754(2) 0.0374(16) Uani 1 1 d . H . H245 H 1.0845 0.2555 0.5990 0.045 Uiso 1 1 calc R . . C246 C 1.0110(5) 0.1800(4) 0.5389(2) 0.0323(14) Uani 1 1 d D . . S24 S 0.9507(2) 0.35418(13) 0.62612(7) 0.0524(5) Uani 1 1 d . . . O241 O 0.8438(7) 0.3666(5) 0.6304(3) 0.088(3) Uani 1 1 d . . . O242 O 1.0045(5) 0.3330(4) 0.66929(19) 0.0506(15) Uani 1 1 d . . . O243 O 1.0149(8) 0.4158(4) 0.6150(2) 0.078(2) Uani 1 1 d . . . C24 C 0.7264(5) 0.1760(4) 0.4696(2) 0.0271(12) Uani 1 1 d . . . H241 H 0.7062 0.1214 0.4612 0.033 Uiso 1 1 calc R . . H242 H 0.6687 0.1955 0.4840 0.033 Uiso 1 1 calc R . . P1A P 0.93761(11) 0.11564(7) 0.13038(5) 0.0180(3) Uani 1 1 d . . . C11A C 0.9576(4) 0.0397(3) 0.1585(2) 0.0189(10) Uani 1 1 d . . . C12A C 0.9836(4) -0.0243(3) 0.1336(2) 0.0212(10) Uani 1 1 d . . . H12A H 0.9898 -0.0285 0.1010 0.025 Uiso 1 1 calc R . . C13A C 1.0004(5) -0.0823(3) 0.1569(2) 0.0255(12) Uani 1 1 d . . . H13A H 1.0176 -0.1261 0.1400 0.031 Uiso 1 1 calc R . . C14A C 0.9919(5) -0.0759(4) 0.2045(2) 0.0303(13) Uani 1 1 d . . . H14A H 1.0036 -0.1155 0.2202 0.036 Uiso 1 1 calc R . . C15A C 0.9667(6) -0.0125(4) 0.2295(2) 0.0320(14) Uani 1 1 d . . . H15A H 0.9608 -0.0088 0.2622 0.038 Uiso 1 1 calc R . . C16A C 0.9498(5) 0.0460(3) 0.2069(2) 0.0265(12) Uani 1 1 d . . . H16A H 0.9331 0.0897 0.2241 0.032 Uiso 1 1 calc R . . C21A C 0.8254(4) 0.1503(3) 0.1500(2) 0.0190(10) Uani 1 1 d . . . C22A C 0.7397(4) 0.1000(3) 0.1559(2) 0.0215(10) Uani 1 1 d . . . H22A H 0.7418 0.0486 0.1498 0.026 Uiso 1 1 calc R . . C23A C 0.6514(5) 0.1248(4) 0.1706(2) 0.0265(12) Uani 1 1 d . . . H23A H 0.5926 0.0904 0.1743 0.032 Uiso 1 1 calc R . . C24A C 0.6491(5) 0.1999(4) 0.1799(2) 0.0301(13) Uani 1 1 d . . . H24A H 0.5890 0.2171 0.1904 0.036 Uiso 1 1 calc R . . C25A C 0.7339(5) 0.2499(4) 0.1741(3) 0.0324(14) Uani 1 1 d . . . H25A H 0.7315 0.3013 0.1804 0.039 Uiso 1 1 calc R . . C26A C 0.8230(5) 0.2258(3) 0.1590(2) 0.0256(12) Uani 1 1 d . . . H26A H 0.8812 0.2604 0.1550 0.031 Uiso 1 1 calc R . . C31A C 0.9079(4) 0.0828(3) 0.06658(19) 0.0171(9) Uani 1 1 d . . . C32A C 0.8178(4) 0.0277(3) 0.0466(2) 0.0204(10) Uani 1 1 d . . . H32A H 0.7741 0.0091 0.0669 0.024 Uiso 1 1 calc R . . C33A C 0.7914(5) -0.0002(3) -0.0024(2) 0.0221(11) Uani 1 1 d . . . H33A H 0.7299 -0.0377 -0.0159 0.027 Uiso 1 1 calc R . . C34A C 0.8561(5) 0.0273(3) -0.0316(2) 0.0221(11) Uani 1 1 d . . . H34A H 0.8393 0.0079 -0.0652 0.027 Uiso 1 1 calc R . . C35A C 0.9449(5) 0.0829(3) -0.0123(2) 0.0235(11) Uani 1 1 d . . . H35A H 0.9878 0.1019 -0.0327 0.028 Uiso 1 1 calc R . . C36A C 0.9710(4) 0.1108(3) 0.0368(2) 0.0206(10) Uani 1 1 d . . . H36A H 1.0318 0.1489 0.0500 0.025 Uiso 1 1 calc R . . C40A C 1.0549(5) 0.1891(3) 0.1490(2) 0.0249(11) Uani 1 1 d . . . H401 H 1.0508 0.2231 0.1263 0.030 Uiso 1 1 calc R . . H402 H 1.0533 0.2178 0.1811 0.030 Uiso 1 1 calc R . . C41A C 1.1614(5) 0.1614(3) 0.1511(2) 0.0277(12) Uani 1 1 d . . . C42A C 1.2230(5) 0.1704(4) 0.1165(3) 0.0364(15) Uani 1 1 d . . . H42A H 1.1987 0.1946 0.0916 0.044 Uiso 1 1 calc R . . C43A C 1.3177(6) 0.1451(4) 0.1179(4) 0.050(2) Uani 1 1 d . . . H43A H 1.3595 0.1522 0.0943 0.060 Uiso 1 1 calc R . . C44A C 1.3521(6) 0.1096(5) 0.1530(5) 0.064(3) Uani 1 1 d . . . H44A H 1.4167 0.0903 0.1530 0.077 Uiso 1 1 calc R . . C45A C 1.2959(7) 0.1013(5) 0.1880(5) 0.066(3) Uani 1 1 d . . . H45A H 1.3220 0.0770 0.2126 0.079 Uiso 1 1 calc R . . C46A C 1.1992(6) 0.1286(5) 0.1882(3) 0.047(2) Uani 1 1 d . . . H46A H 1.1608 0.1244 0.2134 0.056 Uiso 1 1 calc R . . P1B P 0.56602(12) -0.09892(9) 0.36643(5) 0.0232(3) Uani 1 1 d . . . C11B C 0.5929(5) -0.0784(3) 0.4308(2) 0.0248(11) Uani 1 1 d . . . C12B C 0.5286(5) -0.1134(4) 0.4572(2) 0.0356(15) Uani 1 1 d . . . H12B H 0.4668 -0.1495 0.4415 0.043 Uiso 1 1 calc R . . C13B C 0.5563(6) -0.0949(5) 0.5070(2) 0.0404(17) Uani 1 1 d . . . H13B H 0.5136 -0.1193 0.5255 0.049 Uiso 1 1 calc R . . C14B C 0.6450(5) -0.0415(4) 0.5301(2) 0.0304(13) Uani 1 1 d . . . H14B H 0.6609 -0.0278 0.5642 0.037 Uiso 1 1 calc R . . C15B C 0.7100(5) -0.0082(4) 0.5038(2) 0.0298(13) Uani 1 1 d . . . H15B H 0.7724 0.0272 0.5197 0.036 Uiso 1 1 calc R . . C16B C 0.6844(5) -0.0265(3) 0.4542(2) 0.0271(12) Uani 1 1 d . . . H16B H 0.7294 -0.0036 0.4360 0.033 Uiso 1 1 calc R . . C21B C 0.6779(5) -0.1330(3) 0.3457(2) 0.0246(11) Uani 1 1 d . . . C22B C 0.6761(5) -0.2090(4) 0.3340(2) 0.0291(13) Uani 1 1 d . . . H22B H 0.6149 -0.2431 0.3356 0.035 Uiso 1 1 calc R . . C23B C 0.7654(6) -0.2344(4) 0.3197(2) 0.0353(15) Uani 1 1 d . . . H23B H 0.7641 -0.2860 0.3106 0.042 Uiso 1 1 calc R . . C24B C 0.8553(5) -0.1847(4) 0.3189(2) 0.0344(15) Uani 1 1 d . . . H24B H 0.9166 -0.2023 0.3100 0.041 Uiso 1 1 calc R . . C25B C 0.8569(5) -0.1093(4) 0.3310(2) 0.0333(14) Uani 1 1 d . . . H25B H 0.9190 -0.0754 0.3302 0.040 Uiso 1 1 calc R . . C26B C 0.7677(5) -0.0831(4) 0.3444(2) 0.0272(12) Uani 1 1 d . . . H26B H 0.7686 -0.0314 0.3525 0.033 Uiso 1 1 calc R . . C31B C 0.5498(5) -0.0161(3) 0.3454(2) 0.0241(11) Uani 1 1 d . . . C32B C 0.5614(5) -0.0103(4) 0.2991(2) 0.0305(13) Uani 1 1 d . . . H32B H 0.5857 -0.0483 0.2795 0.037 Uiso 1 1 calc R . . C33B C 0.5376(6) 0.0507(4) 0.2816(3) 0.0370(15) Uani 1 1 d . . . H33B H 0.5445 0.0541 0.2498 0.044 Uiso 1 1 calc R . . C34B C 0.5035(5) 0.1076(4) 0.3103(3) 0.0353(15) Uani 1 1 d . . . H34B H 0.4872 0.1496 0.2982 0.042 Uiso 1 1 calc R . . C35B C 0.4938(5) 0.1024(4) 0.3563(3) 0.0318(13) Uani 1 1 d . . . H35B H 0.4715 0.1413 0.3760 0.038 Uiso 1 1 calc R . . C36B C 0.5161(5) 0.0411(4) 0.3743(2) 0.0276(12) Uani 1 1 d . . . H36B H 0.5086 0.0380 0.4061 0.033 Uiso 1 1 calc R . . C40B C 0.4467(5) -0.1684(4) 0.3417(2) 0.0316(13) Uani 1 1 d . . . H403 H 0.4509 -0.1919 0.3086 0.038 Uiso 1 1 calc R . . H404 H 0.4460 -0.2071 0.3610 0.038 Uiso 1 1 calc R . . C41B C 0.3415(5) -0.1395(4) 0.3400(2) 0.0312(13) Uani 1 1 d . . . C42B C 0.3094(6) -0.1043(6) 0.3033(4) 0.056(2) Uani 1 1 d . . . H42B H 0.3507 -0.1003 0.2792 0.067 Uiso 1 1 calc R . . C43B C 0.2163(7) -0.0748(8) 0.3021(6) 0.092(5) Uani 1 1 d . . . H43B H 0.1956 -0.0474 0.2784 0.111 Uiso 1 1 calc R . . C44B C 0.1537(7) -0.0854(7) 0.3356(6) 0.093(5) Uani 1 1 d . . . H44B H 0.0888 -0.0662 0.3342 0.111 Uiso 1 1 calc R . . C45B C 0.1828(7) -0.1224(7) 0.3703(5) 0.071(3) Uani 1 1 d . . . H45B H 0.1385 -0.1293 0.3931 0.085 Uiso 1 1 calc R . . C46B C 0.2776(6) -0.1503(5) 0.3727(3) 0.0430(18) Uani 1 1 d . . . H46B H 0.2982 -0.1768 0.3969 0.052 Uiso 1 1 calc R . . C101 C 0.5927(14) 0.3158(9) -0.0805(6) 0.047(3) Uiso 0.547(6) 1 d P J -1 H10A H 0.5467 0.3156 -0.1113 0.071 Uiso 0.547(6) 1 calc PR J -1 H10B H 0.5750 0.2679 -0.0716 0.071 Uiso 0.547(6) 1 calc PR J -1 H10C H 0.6683 0.3244 -0.0835 0.071 Uiso 0.547(6) 1 calc PR J -1 N101 N 0.5749(13) 0.3736(10) -0.0442(6) 0.044(4) Uiso 0.547(6) 1 d P J -1 C102 C 0.5066(11) 0.4181(8) -0.0501(6) 0.034(3) Uiso 0.547(6) 1 d P J -1 H102 H 0.4629 0.4192 -0.0799 0.040 Uiso 0.547(6) 1 calc PR J -1 N102 N 0.5069(10) 0.4608(7) -0.0093(4) 0.040(3) Uiso 0.547(6) 1 d P J -1 C103 C 0.5833(11) 0.4475(8) 0.0263(5) 0.040(3) Uiso 0.547(6) 1 d P J -1 H103 H 0.6022 0.4720 0.0591 0.048 Uiso 0.547(6) 1 calc PR J -1 C104 C 0.6263(11) 0.3903(8) 0.0034(5) 0.040(3) Uiso 0.547(6) 1 d P J -1 H104 H 0.6807 0.3670 0.0177 0.048 Uiso 0.547(6) 1 calc PR J -1 C105 C 0.4366(12) 0.5165(8) -0.0002(5) 0.039(3) Uiso 0.547(6) 1 d P J -1 H152 H 0.4037 0.5265 -0.0314 0.047 Uiso 0.547(6) 1 calc PR J -1 H151 H 0.3776 0.4947 0.0140 0.047 Uiso 0.547(6) 1 calc PR J -1 C106 C 0.4914(11) 0.5879(8) 0.0320(6) 0.033(3) Uiso 0.547(6) 1 d P J -1 H162 H 0.5501 0.6108 0.0180 0.039 Uiso 0.547(6) 1 calc PR J -1 H161 H 0.5237 0.5789 0.0636 0.039 Uiso 0.547(6) 1 calc PR J -1 C107 C 0.4134(15) 0.6399(11) 0.0386(7) 0.038(4) Uiso 0.547(6) 1 d P J -1 H172 H 0.3487 0.6135 0.0470 0.046 Uiso 0.547(6) 1 calc PR J -1 H171 H 0.3908 0.6553 0.0080 0.046 Uiso 0.547(6) 1 calc PR J -1 C108 C 0.4613(12) 0.7087(8) 0.0780(5) 0.039(3) Uiso 0.547(6) 1 d P J -1 H183 H 0.4083 0.7414 0.0803 0.058 Uiso 0.547(6) 1 calc PR J -1 H182 H 0.5259 0.7349 0.0701 0.058 Uiso 0.547(6) 1 calc PR J -1 H181 H 0.4805 0.6940 0.1088 0.058 Uiso 0.547(6) 1 calc PR J -1 C201 C 1.021(2) 0.2839(10) 0.4296(7) 0.066(6) Uiso 0.453(6) 1 d PD J -1 H20A H 0.9464 0.2737 0.4125 0.099 Uiso 0.453(6) 1 calc PR J -1 H20B H 1.0345 0.2445 0.4470 0.099 Uiso 0.453(6) 1 calc PR J -1 H20C H 1.0692 0.2858 0.4064 0.099 Uiso 0.453(6) 1 calc PR J -1 N201 N 1.0427(19) 0.3542(9) 0.4633(6) 0.077(6) Uiso 0.453(6) 1 d PD J -1 C202 C 0.9686(17) 0.3976(14) 0.4698(8) 0.129(15) Uiso 0.453(6) 1 d PD J -1 H201 H 0.8957 0.3878 0.4534 0.155 Uiso 0.453(6) 1 calc PR J -1 N202 N 1.017(3) 0.4562(11) 0.5031(8) 0.163(16) Uiso 0.453(6) 1 d PD J -1 C203 C 1.124(3) 0.4521(14) 0.5187(9) 0.139(16) Uiso 0.453(6) 1 d PD J -1 H203 H 1.1763 0.4873 0.5422 0.167 Uiso 0.453(6) 1 calc PR J -1 C204 C 1.1385(16) 0.3853(15) 0.4924(10) 0.126(14) Uiso 0.453(6) 1 d PD J -1 H204 H 1.2030 0.3656 0.4945 0.151 Uiso 0.453(6) 1 calc PR J -1 C205 C 0.963(3) 0.5182(13) 0.5205(13) 0.115(12) Uiso 0.453(6) 1 d PD J -1 H252 H 0.9793 0.5296 0.5560 0.138 Uiso 0.453(6) 1 calc PR J -1 H251 H 0.8839 0.5018 0.5100 0.138 Uiso 0.453(6) 1 calc PR J -1 C206 C 0.995(4) 0.5879(11) 0.5029(15) 0.17(2) Uiso 0.453(6) 1 d PD J -1 H262 H 1.0726 0.6076 0.5158 0.206 Uiso 0.453(6) 1 calc PR J -1 H261 H 0.9840 0.5764 0.4674 0.206 Uiso 0.453(6) 1 calc PR J -1 C207 C 0.930(3) 0.6453(13) 0.5186(11) 0.16(2) Uiso 0.453(6) 1 d PD J -1 H272 H 0.8538 0.6216 0.5131 0.190 Uiso 0.453(6) 1 calc PR J -1 H271 H 0.9355 0.6832 0.4987 0.190 Uiso 0.453(6) 1 calc PR J -1 C208 C 0.968(3) 0.683(2) 0.5716(11) 0.104(11) Uiso 0.453(6) 1 d PD J -1 H283 H 0.9249 0.7206 0.5799 0.156 Uiso 0.453(6) 1 calc PR J -1 H282 H 1.0441 0.7066 0.5772 0.156 Uiso 0.453(6) 1 calc PR J -1 H281 H 0.9606 0.6460 0.5915 0.156 Uiso 0.453(6) 1 calc PR J -1 O15W O 1.0358(4) 0.7507(2) 0.18331(18) 0.0336(10) Uani 1 1 d . . . H15C H 1.0458 0.7193 0.1600 0.050 Uiso 1 1 d . . . H15D H 1.0601 0.7375 0.2091 0.050 Uiso 1 1 d . . . O16W O 0.1185(4) 0.6997(3) 0.26386(19) 0.0440(13) Uani 1 1 d . . . H16C H 0.1839 0.6944 0.2697 0.066 Uiso 1 1 d . . . H16D H 0.0902 0.6881 0.2867 0.066 Uiso 1 1 d . . . O17W O 0.2022(7) 0.4228(3) -0.0024(3) 0.069(2) Uani 1 1 d . . . H17A H 0.1466 0.3897 -0.0062 0.103 Uiso 1 1 d . . . H17B H 0.2093 0.4286 -0.0303 0.103 Uiso 1 1 d . . . O18W O 1.3119(5) 0.4577(3) 0.4422(2) 0.0449(13) Uani 1 1 d . . . H18A H 1.3465 0.4240 0.4485 0.067 Uiso 1 1 d . . . H18B H 1.2770 0.4434 0.4134 0.067 Uiso 1 1 d . . . O19W O 0.9448(5) 0.4385(4) 0.2143(3) 0.068(2) Uani 1 1 d . . . H19A H 0.9874 0.4790 0.2168 0.102 Uiso 1 1 d . . . H19B H 0.9833 0.4067 0.2206 0.102 Uiso 1 1 d . . . O20W O 0.4442(8) 0.2754(7) 0.2776(6) 0.146(6) Uani 1 1 d . . . H20D H 0.4729 0.2993 0.3059 0.219 Uiso 1 1 d . . . H20E H 0.3818 0.2862 0.2719 0.219 Uiso 1 1 d . . . O21W O 0.7465(6) 0.6419(4) -0.1742(3) 0.0598(17) Uani 1 1 d . . . H21A H 0.6852 0.6468 -0.1679 0.090 Uiso 1 1 d . . . H21B H 0.7499 0.6562 -0.2004 0.090 Uiso 1 1 d . . . O22W O 0.2026(11) 0.5348(8) 0.2932(5) 0.060(3) Uiso 0.50 1 d P . . H22C H 0.1874 0.4915 0.2986 0.090 Uiso 0.50 1 d P . . H22D H 0.1878 0.5646 0.3161 0.090 Uiso 0.50 1 d P . . O23W O 0.4895(10) 0.6406(7) 0.3342(5) 0.053(3) Uiso 0.50 1 d P . . H23C H 0.4439 0.6564 0.3155 0.080 Uiso 0.50 1 d P . . H23D H 0.4908 0.6636 0.3626 0.080 Uiso 0.50 1 d P . . O24W O 0.9946(11) 0.4287(7) 0.3659(5) 0.055(3) Uiso 0.50 1 d P . . H24C H 1.0430 0.4206 0.3499 0.083 Uiso 0.50 1 d P . . H24D H 0.9947 0.4750 0.3706 0.083 Uiso 0.50 1 d P . . O1 O 0.5218(7) 0.4906(5) 0.4815(3) 0.0204(13) Uiso 0.50 1 d PD K -1 H1 H 0.4924 0.4467 0.4672 0.031 Uiso 0.50 1 calc PR K -1 C1 C 0.4998(10) 0.5047(7) 0.5306(4) 0.0204(13) Uiso 0.50 1 d PD K -1 H1A H 0.4219 0.4984 0.5289 0.024 Uiso 0.50 1 calc PR K -1 H1B H 0.5335 0.5554 0.5471 0.024 Uiso 0.50 1 calc PR K -1 H1C H 0.5293 0.4697 0.5484 0.031 Uiso 0.50 1 calc PR K -1 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 0.02059(13) 0.01190(11) 0.02401(14) -0.00003(9) 0.00047(10) 0.00536(9) O01W 0.032(2) 0.0164(18) 0.026(2) 0.0024(15) 0.0024(17) 0.0092(16) O02W 0.049(3) 0.029(2) 0.024(2) 0.0022(18) 0.007(2) 0.021(2) O03W 0.026(2) 0.033(2) 0.034(2) -0.0067(19) 0.0009(18) 0.0172(18) O04W 0.022(2) 0.027(2) 0.030(2) 0.0043(17) 0.0031(17) 0.0073(16) O05W 0.024(2) 0.022(2) 0.042(3) -0.0005(18) -0.0031(18) 0.0037(16) O06W 0.062(3) 0.016(2) 0.056(3) -0.008(2) -0.031(3) 0.016(2) O07W 0.056(3) 0.029(2) 0.033(2) 0.0111(19) 0.006(2) 0.023(2) O11 0.0207(18) 0.0173(18) 0.030(2) 0.0031(16) 0.0041(16) -0.0005(14) C111 0.018(2) 0.016(2) 0.020(2) -0.0014(19) 0.0034(19) 0.0003(18) C112 0.017(2) 0.017(2) 0.022(2) 0.0000(19) 0.0030(19) 0.0052(18) C113 0.016(2) 0.018(2) 0.022(2) -0.0012(19) 0.0018(19) 0.0033(18) C114 0.018(2) 0.015(2) 0.021(2) -0.0013(19) 0.0015(19) 0.0027(18) C115 0.020(2) 0.020(2) 0.018(2) -0.0014(19) 0.0012(19) 0.0062(19) C116 0.017(2) 0.016(2) 0.018(2) -0.0033(18) 0.0001(18) 0.0015(18) S11 0.0186(6) 0.0150(6) 0.0255(6) -0.0001(5) 0.0012(5) 0.0032(4) O111 0.0177(18) 0.0138(17) 0.030(2) -0.0043(15) -0.0014(15) 0.0030(14) O112 0.032(2) 0.021(2) 0.026(2) 0.0013(16) 0.0050(17) -0.0015(17) O113 0.024(2) 0.0187(19) 0.041(2) 0.0023(17) 0.0004(18) 0.0099(16) C11 0.017(2) 0.017(2) 0.028(3) 0.003(2) 0.006(2) 0.0052(19) O12 0.0194(18) 0.0217(19) 0.025(2) 0.0033(15) 0.0036(15) 0.0040(15) C121 0.017(2) 0.018(2) 0.026(3) 0.007(2) 0.002(2) 0.0079(18) C122 0.020(2) 0.020(2) 0.025(3) 0.008(2) 0.003(2) 0.005(2) C123 0.020(2) 0.024(3) 0.021(3) 0.003(2) -0.001(2) 0.007(2) C124 0.017(2) 0.022(3) 0.025(3) 0.006(2) 0.000(2) 0.005(2) C125 0.017(2) 0.020(2) 0.026(3) 0.007(2) 0.003(2) 0.0062(19) C126 0.016(2) 0.022(3) 0.025(3) 0.006(2) 0.004(2) 0.0086(19) S12 0.0207(6) 0.0169(6) 0.0265(7) 0.0042(5) -0.0007(5) 0.0030(5) O121 0.0205(19) 0.025(2) 0.032(2) 0.0042(17) 0.0037(17) 0.0015(16) O122 0.029(2) 0.0176(18) 0.031(2) 0.0054(16) 0.0032(17) 0.0077(16) O123 0.031(2) 0.026(2) 0.031(2) 0.0077(18) -0.0096(18) -0.0002(17) C12 0.025(3) 0.028(3) 0.022(3) 0.009(2) 0.003(2) 0.004(2) O13 0.0190(18) 0.0161(17) 0.027(2) 0.0011(15) 0.0045(15) 0.0031(14) C131 0.025(3) 0.015(2) 0.021(2) 0.0032(19) 0.009(2) -0.0041(19) C132 0.026(3) 0.016(2) 0.026(3) 0.006(2) 0.011(2) 0.002(2) C133 0.040(3) 0.017(2) 0.027(3) 0.003(2) 0.012(3) 0.007(2) C134 0.048(4) 0.024(3) 0.029(3) -0.003(2) 0.007(3) 0.005(3) C135 0.032(3) 0.024(3) 0.026(3) -0.001(2) 0.004(2) -0.001(2) C136 0.023(3) 0.021(3) 0.024(3) 0.005(2) 0.005(2) 0.000(2) S13 0.0719(15) 0.0325(10) 0.0440(11) -0.0170(8) 0.0052(10) 0.0088(9) O131 0.076(5) 0.035(3) 0.069(4) -0.023(3) -0.027(4) 0.013(3) O132 0.061(4) 0.055(4) 0.083(5) -0.035(4) -0.015(4) 0.034(3) O133 0.063(4) 0.090(6) 0.060(4) -0.023(4) 0.013(3) 0.016(4) C13 0.021(2) 0.018(2) 0.030(3) 0.006(2) 0.009(2) 0.0061(19) O14 0.0239(19) 0.0166(18) 0.028(2) 0.0020(15) 0.0066(16) 0.0036(15) C141 0.014(2) 0.019(2) 0.022(3) 0.000(2) 0.0018(19) 0.0006(18) C142 0.014(2) 0.019(2) 0.022(2) 0.0011(19) 0.0023(19) 0.0015(18) C143 0.017(2) 0.022(3) 0.022(3) 0.006(2) 0.0004(19) 0.0017(19) C144 0.017(2) 0.019(2) 0.031(3) 0.007(2) 0.004(2) 0.0063(19) C145 0.022(3) 0.017(2) 0.025(3) 0.001(2) 0.001(2) 0.008(2) C146 0.017(2) 0.016(2) 0.026(3) 0.004(2) 0.005(2) 0.0003(18) S14 0.0220(6) 0.0195(6) 0.0317(7) 0.0082(5) 0.0006(5) 0.0062(5) O141 0.040(3) 0.020(2) 0.038(3) 0.0054(18) 0.006(2) 0.0109(18) O142 0.024(2) 0.023(2) 0.045(3) 0.0153(19) -0.0004(19) 0.0017(16) O143 0.023(2) 0.033(2) 0.034(2) 0.0116(19) 0.0002(17) 0.0107(17) C14 0.016(2) 0.021(2) 0.021(2) 0.000(2) 0.0017(19) 0.0022(19) Gd2 0.03568(18) 0.0417(2) 0.0418(2) 0.02081(16) 0.00469(14) 0.01677(15) O08W 0.049(4) 0.057(4) 0.078(5) 0.032(4) -0.009(3) -0.008(3) O09W 0.028(2) 0.031(2) 0.042(3) 0.006(2) -0.002(2) 0.0051(18) O10W 0.056(4) 0.100(6) 0.069(4) 0.048(4) 0.017(3) 0.049(4) O11W 0.041(3) 0.062(4) 0.055(3) 0.034(3) 0.013(2) 0.032(3) O12W 0.051(3) 0.031(3) 0.033(3) 0.000(2) 0.000(2) -0.001(2) O13W 0.135(9) 0.139(9) 0.051(5) 0.003(5) 0.035(5) -0.008(7) O14W 0.109(7) 0.137(8) 0.139(8) 0.099(7) 0.082(7) 0.094(7) O21 0.040(3) 0.044(3) 0.029(2) 0.004(2) 0.008(2) 0.005(2) C211 0.021(3) 0.049(4) 0.025(3) 0.007(3) -0.001(2) -0.004(3) C212 0.035(4) 0.064(5) 0.025(3) 0.012(3) -0.001(3) -0.006(3) C213 0.060(6) 0.095(8) 0.038(4) 0.034(5) 0.002(4) 0.007(5) C214 0.071(6) 0.066(6) 0.062(6) 0.040(5) 0.004(5) 0.016(5) C215 0.050(4) 0.049(4) 0.036(4) 0.020(3) 0.006(3) 0.014(4) C216 0.022(3) 0.037(3) 0.026(3) 0.009(3) -0.003(2) -0.001(2) S21 0.163(5) 0.164(5) 0.184(5) 0.141(5) 0.094(4) 0.108(4) C21 0.062(5) 0.071(6) 0.019(3) -0.001(3) 0.003(3) -0.019(5) O22 0.133(7) 0.048(4) 0.050(4) 0.017(3) 0.042(4) 0.019(4) C221 0.093(7) 0.039(4) 0.037(4) 0.011(3) 0.037(4) 0.023(4) C222 0.082(7) 0.106(9) 0.079(7) 0.063(7) 0.064(6) 0.072(7) C223 0.057(6) 0.121(10) 0.087(7) 0.075(7) 0.049(6) 0.052(6) C224 0.043(4) 0.054(5) 0.041(4) 0.022(4) 0.017(3) 0.016(4) C225 0.045(4) 0.043(4) 0.023(3) 0.005(3) 0.009(3) 0.010(3) C226 0.062(5) 0.040(4) 0.023(3) -0.003(3) 0.017(3) -0.001(3) S22 0.0521(12) 0.0518(12) 0.0429(10) 0.0222(9) 0.0075(9) 0.0033(9) O221 0.056(4) 0.050(3) 0.050(3) 0.021(3) 0.009(3) 0.017(3) O222 0.178(10) 0.045(4) 0.055(4) 0.008(3) 0.022(5) -0.016(5) O223 0.050(4) 0.118(7) 0.107(6) 0.076(6) 0.028(4) 0.017(4) O24 0.039(3) 0.035(3) 0.034(2) 0.001(2) 0.010(2) 0.015(2) C241 0.030(3) 0.026(3) 0.027(3) 0.006(2) 0.013(2) 0.006(2) C242 0.023(3) 0.035(3) 0.019(3) 0.004(2) 0.004(2) 0.006(2) C243 0.035(3) 0.041(4) 0.021(3) 0.004(3) 0.006(2) 0.018(3) C244 0.038(4) 0.034(3) 0.026(3) 0.000(3) -0.002(3) 0.005(3) C245 0.028(3) 0.056(5) 0.025(3) 0.010(3) -0.004(2) 0.008(3) C246 0.030(3) 0.043(4) 0.029(3) 0.014(3) 0.008(3) 0.015(3) S24 0.0637(13) 0.0511(12) 0.0309(9) -0.0107(8) -0.0063(9) 0.0148(10) O241 0.080(5) 0.105(6) 0.060(4) -0.042(4) -0.008(4) 0.049(5) O242 0.055(3) 0.062(4) 0.025(2) -0.003(2) 0.000(2) 0.002(3) O243 0.132(7) 0.051(4) 0.038(3) 0.006(3) -0.009(4) 0.011(4) C24 0.024(3) 0.034(3) 0.024(3) 0.007(2) 0.002(2) 0.008(2) P1A 0.0176(6) 0.0139(6) 0.0229(6) 0.0032(5) 0.0041(5) 0.0049(5) C11A 0.016(2) 0.017(2) 0.024(3) 0.0036(19) 0.0016(19) 0.0051(18) C12A 0.017(2) 0.023(3) 0.026(3) 0.004(2) 0.005(2) 0.008(2) C13A 0.020(3) 0.021(3) 0.036(3) 0.006(2) 0.003(2) 0.009(2) C14A 0.034(3) 0.024(3) 0.032(3) 0.011(2) -0.002(3) 0.008(2) C15A 0.046(4) 0.029(3) 0.025(3) 0.011(2) 0.006(3) 0.014(3) C16A 0.037(3) 0.022(3) 0.022(3) 0.003(2) 0.005(2) 0.012(2) C21A 0.019(2) 0.016(2) 0.022(2) 0.0023(19) 0.0017(19) 0.0073(18) C22A 0.022(3) 0.021(2) 0.023(3) 0.005(2) 0.005(2) 0.008(2) C23A 0.025(3) 0.028(3) 0.028(3) 0.005(2) 0.008(2) 0.011(2) C24A 0.027(3) 0.036(3) 0.030(3) 0.001(3) 0.006(2) 0.018(3) C25A 0.033(3) 0.023(3) 0.040(4) 0.002(3) 0.003(3) 0.015(2) C26A 0.025(3) 0.017(2) 0.035(3) 0.007(2) 0.003(2) 0.007(2) C31A 0.019(2) 0.012(2) 0.022(2) 0.0047(18) 0.0050(19) 0.0047(18) C32A 0.022(2) 0.017(2) 0.023(3) 0.006(2) 0.007(2) 0.0029(19) C33A 0.027(3) 0.013(2) 0.027(3) 0.006(2) 0.003(2) 0.0038(19) C34A 0.028(3) 0.019(2) 0.022(3) 0.006(2) 0.006(2) 0.010(2) C35A 0.027(3) 0.021(3) 0.029(3) 0.013(2) 0.011(2) 0.009(2) C36A 0.019(2) 0.017(2) 0.027(3) 0.005(2) 0.007(2) 0.0039(19) C40A 0.021(3) 0.016(2) 0.034(3) -0.001(2) 0.003(2) 0.001(2) C41A 0.016(2) 0.021(3) 0.040(3) 0.000(2) 0.000(2) 0.000(2) C42A 0.019(3) 0.037(4) 0.046(4) -0.005(3) 0.005(3) -0.001(2) C43A 0.021(3) 0.036(4) 0.081(6) -0.014(4) 0.012(3) -0.003(3) C44A 0.022(3) 0.033(4) 0.131(10) 0.007(5) 0.007(5) 0.005(3) C45A 0.031(4) 0.053(5) 0.112(9) 0.045(6) -0.017(5) -0.001(4) C46A 0.024(3) 0.048(4) 0.067(5) 0.029(4) -0.006(3) -0.003(3) P1B 0.0227(7) 0.0255(7) 0.0184(6) -0.0029(5) 0.0020(5) 0.0058(5) C11B 0.025(3) 0.028(3) 0.019(3) -0.002(2) 0.003(2) 0.008(2) C12B 0.025(3) 0.050(4) 0.026(3) 0.001(3) 0.003(2) 0.001(3) C13B 0.030(3) 0.066(5) 0.025(3) 0.010(3) 0.008(3) 0.000(3) C14B 0.033(3) 0.041(4) 0.017(3) 0.003(2) 0.004(2) 0.010(3) C15B 0.033(3) 0.031(3) 0.021(3) 0.001(2) 0.000(2) 0.005(3) C16B 0.031(3) 0.028(3) 0.020(3) 0.003(2) 0.004(2) 0.002(2) C21B 0.028(3) 0.029(3) 0.016(2) 0.000(2) 0.001(2) 0.011(2) C22B 0.032(3) 0.029(3) 0.026(3) 0.001(2) 0.001(2) 0.012(2) C23B 0.044(4) 0.039(4) 0.025(3) 0.002(3) 0.001(3) 0.024(3) C24B 0.031(3) 0.052(4) 0.027(3) 0.011(3) 0.005(3) 0.027(3) C25B 0.028(3) 0.048(4) 0.028(3) 0.011(3) 0.004(2) 0.018(3) C26B 0.027(3) 0.034(3) 0.022(3) 0.007(2) 0.003(2) 0.012(2) C31B 0.022(3) 0.028(3) 0.021(3) 0.000(2) 0.000(2) 0.008(2) C32B 0.033(3) 0.035(3) 0.022(3) 0.000(2) 0.002(2) 0.011(3) C33B 0.039(4) 0.047(4) 0.027(3) 0.012(3) 0.006(3) 0.011(3) C34B 0.029(3) 0.033(3) 0.041(4) 0.008(3) -0.002(3) 0.009(3) C35B 0.025(3) 0.032(3) 0.037(3) 0.002(3) 0.002(3) 0.013(2) C36B 0.022(3) 0.034(3) 0.025(3) -0.001(2) 0.002(2) 0.011(2) C40B 0.030(3) 0.026(3) 0.032(3) -0.007(2) 0.005(3) 0.001(2) C41B 0.021(3) 0.033(3) 0.031(3) -0.005(3) -0.001(2) -0.003(2) C42B 0.026(4) 0.073(6) 0.061(5) 0.025(5) -0.009(3) -0.008(4) C43B 0.021(4) 0.101(9) 0.156(13) 0.072(9) -0.013(6) -0.002(5) C44B 0.019(4) 0.079(8) 0.169(15) 0.007(9) 0.003(6) 0.011(4) C45B 0.022(4) 0.086(8) 0.088(8) -0.019(6) 0.018(4) -0.001(4) C46B 0.026(3) 0.055(5) 0.039(4) -0.004(3) 0.006(3) -0.004(3) O15W 0.037(2) 0.020(2) 0.041(3) -0.0015(18) 0.007(2) 0.0079(18) O16W 0.037(3) 0.056(3) 0.037(3) 0.004(2) 0.009(2) 0.008(2) O17W 0.130(7) 0.035(3) 0.063(4) 0.014(3) 0.058(4) 0.038(4) O18W 0.045(3) 0.035(3) 0.058(3) 0.001(2) 0.022(3) 0.016(2) O19W 0.049(4) 0.060(4) 0.110(6) 0.047(4) 0.019(4) 0.016(3) O20W 0.060(5) 0.120(9) 0.284(17) 0.140(11) 0.009(8) 0.008(5) O21W 0.067(4) 0.062(4) 0.062(4) 0.017(3) 0.021(3) 0.035(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 Gd1 O02W 2.351(5) . ? Gd1 O111 2.371(4) . ? Gd1 O06W 2.382(5) . ? Gd1 O07W 2.385(5) . ? Gd1 O01W 2.399(4) . ? Gd1 O05W 2.402(4) . ? Gd1 O03W 2.411(4) . ? Gd1 O04W 2.425(4) . ? O11 C111 1.360(7) . ? C111 C112 1.405(7) . ? C111 C116 1.407(8) . ? C112 C113 1.382(8) . ? C112 C11 1.517(7) . ? C113 C114 1.384(7) . ? C114 C115 1.389(7) . ? C114 S11 1.762(6) . ? C115 C116 1.394(8) . ? C116 C14 1.527(7) . ? S11 O113 1.453(4) . ? S11 O112 1.460(5) . ? S11 O111 1.467(4) . ? C11 C126 1.522(8) . ? O12 C121 1.350(7) . ? C121 C126 1.405(8) . ? C121 C122 1.406(8) . ? C122 C123 1.389(8) . ? C122 C12 1.513(8) . ? C123 C124 1.386(8) . ? C124 C125 1.400(8) . ? C124 S12 1.749(6) . ? C125 C126 1.388(8) . ? S12 O123 1.460(4) . ? S12 O121 1.461(5) . ? S12 O122 1.471(4) . ? C12 C136 1.518(8) . ? O13 C131 1.341(6) . ? C131 C136 1.407(8) . ? C131 C132 1.423(8) . ? C132 C133 1.384(8) . ? C132 C13 1.516(8) . ? C133 C134 1.378(10) . ? C134 C135 1.400(10) . ? C134 S13 1.757(7) . ? C135 C136 1.381(8) . ? S13 O132 1.448(8) . ? S13 O131 1.455(8) . ? S13 O133 1.473(9) . ? C13 C146 1.504(8) . ? O14 C141 1.345(7) . ? C141 C142 1.402(8) . ? C141 C146 1.408(8) . ? C142 C143 1.386(8) . ? C142 C14 1.518(7) . ? C143 C144 1.388(8) . ? C144 C145 1.384(8) . ? C144 S14 1.760(6) . ? C145 C146 1.394(7) . ? S14 O142 1.450(5) . ? S14 O141 1.454(5) . ? S14 O143 1.474(4) . ? Gd2 O21' 2.338(8) . ? Gd2 O10W 2.358(6) . ? Gd2 O08W 2.359(7) . ? Gd2 O14W 2.361(8) . ? Gd2 O11W 2.393(5) . ? Gd2 O09W 2.396(5) . ? Gd2 O13W 2.400(9) . ? Gd2 O12W 2.413(5) . ? Gd2 O211 2.429(9) . ? O21 C211 1.327(9) . ? C211 C216 1.410(10) . ? C211 C212 1.416(10) . ? C212 C213 1.391(15) . ? C212 C21 1.521(12) . ? C213 C214 1.401(15) . ? C214 C215 1.384(11) . ? C214 S21 1.757(11) . ? C215 C216 1.372(10) . ? C216 C24 1.504(9) . ? S21 O23' 1.415(8) . ? S21 O212 1.428(8) . ? S21 O211 1.436(8) . ? S21 O21' 1.442(8) . ? S21 O213 1.485(8) . ? S21 O22' 1.489(8) . ? C21 C226 1.501(12) . ? O22 C221 1.358(11) . ? C221 C226 1.406(13) . ? C221 C222 1.413(15) . ? C222 C223 1.362(14) . ? C222 C22 1.523(11) . ? C222 C22" 1.544(10) . ? C223 C224 1.391(12) . ? C224 C225 1.378(11) . ? C224 S22 1.752(8) . ? C225 C226 1.394(11) . ? S22 O222 1.411(8) . ? S22 O221 1.437(6) . ? S22 O223 1.473(8) . ? C22 C236 1.527(11) . ? O23 C231 1.241(15) . ? C231 C236 1.405(6) . ? C231 C232 1.406(6) . ? C232 C233 1.405(6) . ? C232 C23 1.540(8) . ? C233 C234 1.405(6) . ? C234 C235 1.406(6) . ? C234 S23 1.749(8) . ? C235 C236 1.405(6) . ? S23 O233 1.413(9) . ? S23 O232 1.456(9) . ? S23 O231 1.471(9) . ? C22" C36" 1.536(10) . ? O23" C31" 1.277(12) . ? C31" C36" 1.376(5) . ? C31" C32" 1.376(5) . ? C32" C33" 1.376(5) . ? C32" C23" 1.529(8) . ? C33" C34" 1.376(5) . ? C34" C35" 1.376(5) . ? C34" S23" 1.751(8) . ? C35" C36" 1.376(5) . ? S23" O32" 1.432(9) . ? S23" O31" 1.434(9) . ? S23" O33" 1.462(9) . ? C23 C246 1.540(8) . ? C23" C246 1.525(8) . ? O24 C241 1.333(8) . ? C241 C242 1.403(9) . ? C241 C246 1.414(9) . ? C242 C243 1.387(9) . ? C242 C24 1.510(8) . ? C243 C244 1.395(9) . ? C244 C245 1.379(10) . ? C244 S24 1.745(7) . ? C245 C246 1.376(10) . ? S24 O243 1.433(9) . ? S24 O241 1.445(8) . ? S24 O242 1.467(6) . ? P1A C11A 1.784(6) . ? P1A C31A 1.791(6) . ? P1A C21A 1.795(5) . ? P1A C40A 1.816(6) . ? C11A C12A 1.394(7) . ? C11A C16A 1.403(8) . ? C12A C13A 1.395(8) . ? C13A C14A 1.382(9) . ? C14A C15A 1.384(9) . ? C15A C16A 1.393(8) . ? C21A C22A 1.392(8) . ? C21A C26A 1.394(7) . ? C22A C23A 1.385(8) . ? C23A C24A 1.387(9) . ? C24A C25A 1.380(10) . ? C25A C26A 1.392(9) . ? C31A C36A 1.393(7) . ? C31A C32A 1.395(7) . ? C32A C33A 1.383(8) . ? C33A C34A 1.389(8) . ? C34A C35A 1.386(8) . ? C35A C36A 1.384(8) . ? C40A C41A 1.524(8) . ? C41A C46A 1.381(10) . ? C41A C42A 1.391(10) . ? C42A C43A 1.362(10) . ? C43A C44A 1.354(15) . ? C44A C45A 1.354(17) . ? C45A C46A 1.407(12) . ? P1B C31B 1.785(6) . ? P1B C11B 1.791(6) . ? P1B C21B 1.799(6) . ? P1B C40B 1.805(6) . ? C11B C12B 1.386(9) . ? C11B C16B 1.393(8) . ? C12B C13B 1.390(9) . ? C13B C14B 1.382(10) . ? C14B C15B 1.373(10) . ? C15B C16B 1.383(8) . ? C21B C26B 1.382(9) . ? C21B C22B 1.395(9) . ? C22B C23B 1.396(9) . ? C23B C24B 1.376(11) . ? C24B C25B 1.386(10) . ? C25B C26B 1.391(9) . ? C31B C32B 1.393(9) . ? C31B C36B 1.401(8) . ? C32B C33B 1.378(10) . ? C33B C34B 1.396(10) . ? C34B C35B 1.372(10) . ? C35B C36B 1.385(9) . ? C40B C41B 1.520(9) . ? C41B C46B 1.372(10) . ? C41B C42B 1.380(11) . ? C42B C43B 1.383(15) . ? C43B C44B 1.38(2) . ? C44B C45B 1.348(19) . ? C45B C46B 1.386(13) . ? C101 N101 1.44(2) . ? N101 C102 1.30(2) . ? N101 C104 1.38(2) . ? C102 N102 1.298(19) . ? N102 C103 1.379(19) . ? N102 C105 1.489(18) . ? C103 C104 1.39(2) . ? C105 C106 1.48(2) . ? C106 C107 1.50(2) . ? C107 C108 1.53(2) . ? C201 N201 1.448(5) . ? N201 C202 1.351(5) . ? N201 C204 1.351(5) . ? C202 N202 1.315(5) . ? N202 C203 1.393(5) . ? N202 C205 1.487(5) . ? C203 C204 1.393(5) . ? C205 C206 1.508(5) . ? C206 C207 1.503(5) . ? C207 C208 1.530(5) . ? O1 C1 1.476(8) . ? 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 O02W Gd1 O111 114.24(17) . . ? O02W Gd1 O06W 80.68(19) . . ? O111 Gd1 O06W 140.77(15) . . ? O02W Gd1 O07W 146.75(16) . . ? O111 Gd1 O07W 77.42(16) . . ? O06W Gd1 O07W 72.87(18) . . ? O02W Gd1 O01W 73.33(15) . . ? O111 Gd1 O01W 72.90(14) . . ? O06W Gd1 O01W 144.94(15) . . ? O07W Gd1 O01W 138.63(15) . . ? O02W Gd1 O05W 81.70(18) . . ? O111 Gd1 O05W 141.94(14) . . ? O06W Gd1 O05W 73.29(17) . . ? O07W Gd1 O05W 108.74(18) . . ? O01W Gd1 O05W 79.94(15) . . ? O02W Gd1 O03W 76.22(17) . . ? O111 Gd1 O03W 73.32(14) . . ? O06W Gd1 O03W 75.91(19) . . ? O07W Gd1 O03W 78.05(18) . . ? O01W Gd1 O03W 118.70(16) . . ? O05W Gd1 O03W 144.47(15) . . ? O02W Gd1 O04W 142.27(15) . . ? O111 Gd1 O04W 75.00(14) . . ? O06W Gd1 O04W 116.2(2) . . ? O07W Gd1 O04W 69.58(16) . . ? O01W Gd1 O04W 75.30(15) . . ? O05W Gd1 O04W 72.63(15) . . ? O03W Gd1 O04W 138.63(15) . . ? O11 C111 C112 120.9(5) . . ? O11 C111 C116 118.6(5) . . ? C112 C111 C116 120.5(5) . . ? C113 C112 C111 119.6(5) . . ? C113 C112 C11 119.6(5) . . ? C111 C112 C11 120.7(5) . . ? C112 C113 C114 120.0(5) . . ? C113 C114 C115 120.9(5) . . ? C113 C114 S11 119.8(4) . . ? C115 C114 S11 119.2(4) . . ? C114 C115 C116 120.2(5) . . ? C115 C116 C111 118.8(5) . . ? C115 C116 C14 119.5(5) . . ? C111 C116 C14 121.4(5) . . ? O113 S11 O112 112.7(3) . . ? O113 S11 O111 112.5(2) . . ? O112 S11 O111 111.4(3) . . ? O113 S11 C114 106.8(3) . . ? O112 S11 C114 108.3(3) . . ? O111 S11 C114 104.6(3) . . ? S11 O111 Gd1 145.0(2) . . ? C112 C11 C126 110.2(4) . . ? O12 C121 C126 119.4(5) . . ? O12 C121 C122 120.5(5) . . ? C126 C121 C122 120.0(5) . . ? C123 C122 C121 119.0(5) . . ? C123 C122 C12 120.3(5) . . ? C121 C122 C12 120.7(5) . . ? C124 C123 C122 121.4(5) . . ? C123 C124 C125 119.4(5) . . ? C123 C124 S12 120.0(4) . . ? C125 C124 S12 120.6(4) . . ? C126 C125 C124 120.3(5) . . ? C125 C126 C121 119.8(5) . . ? C125 C126 C11 120.0(5) . . ? C121 C126 C11 120.3(5) . . ? O123 S12 O121 113.3(3) . . ? O123 S12 O122 111.2(3) . . ? O121 S12 O122 111.2(3) . . ? O123 S12 C124 107.2(3) . . ? O121 S12 C124 106.6(3) . . ? O122 S12 C124 106.8(3) . . ? C122 C12 C136 111.6(5) . . ? O13 C131 C136 119.6(5) . . ? O13 C131 C132 120.7(5) . . ? C136 C131 C132 119.7(5) . . ? C133 C132 C131 118.7(6) . . ? C133 C132 C13 120.4(5) . . ? C131 C132 C13 120.8(5) . . ? C134 C133 C132 121.2(6) . . ? C133 C134 C135 120.4(6) . . ? C133 C134 S13 121.6(5) . . ? C135 C134 S13 118.0(5) . . ? C136 C135 C134 119.9(6) . . ? C135 C136 C131 120.0(6) . . ? C135 C136 C12 119.0(5) . . ? C131 C136 C12 120.9(5) . . ? O132 S13 O131 110.5(5) . . ? O132 S13 O133 120.7(5) . . ? O131 S13 O133 106.0(5) . . ? O132 S13 C134 106.1(4) . . ? O131 S13 C134 107.3(4) . . ? O133 S13 C134 105.5(4) . . ? C146 C13 C132 113.2(5) . . ? O14 C141 C142 118.9(5) . . ? O14 C141 C146 120.3(5) . . ? C142 C141 C146 120.8(5) . . ? C143 C142 C141 119.1(5) . . ? C143 C142 C14 120.4(5) . . ? C141 C142 C14 120.3(5) . . ? C142 C143 C144 120.4(5) . . ? C145 C144 C143 120.6(5) . . ? C145 C144 S14 121.5(4) . . ? C143 C144 S14 117.8(4) . . ? C144 C145 C146 120.4(5) . . ? C145 C146 C141 118.7(5) . . ? C145 C146 C13 119.4(5) . . ? C141 C146 C13 121.9(5) . . ? O142 S14 O141 113.2(3) . . ? O142 S14 O143 111.8(3) . . ? O141 S14 O143 111.6(3) . . ? O142 S14 C144 106.7(3) . . ? O141 S14 C144 107.1(3) . . ? O143 S14 C144 105.9(3) . . ? C142 C14 C116 109.2(4) . . ? O21' Gd2 O10W 71.0(4) . . ? O21' Gd2 O08W 74.3(4) . . ? O10W Gd2 O08W 101.4(3) . . ? O21' Gd2 O14W 79.5(4) . . ? O10W Gd2 O14W 147.7(3) . . ? O08W Gd2 O14W 82.5(4) . . ? O21' Gd2 O11W 146.3(4) . . ? O10W Gd2 O11W 140.0(2) . . ? O08W Gd2 O11W 84.3(2) . . ? O14W Gd2 O11W 72.0(2) . . ? O21' Gd2 O09W 125.4(3) . . ? O10W Gd2 O09W 73.6(2) . . ? O08W Gd2 O09W 73.6(2) . . ? O14W Gd2 O09W 136.7(3) . . ? O11W Gd2 O09W 70.19(18) . . ? O21' Gd2 O13W 72.4(4) . . ? O10W Gd2 O13W 82.7(4) . . ? O08W Gd2 O13W 143.0(3) . . ? O14W Gd2 O13W 75.9(4) . . ? O11W Gd2 O13W 116.1(4) . . ? O09W Gd2 O13W 140.8(3) . . ? O21' Gd2 O12W 135.4(4) . . ? O10W Gd2 O12W 80.2(2) . . ? O08W Gd2 O12W 146.2(2) . . ? O14W Gd2 O12W 114.2(3) . . ? O11W Gd2 O12W 74.4(2) . . ? O09W Gd2 O12W 74.67(17) . . ? O13W Gd2 O12W 70.8(3) . . ? O21' Gd2 O211 10.4(5) . . ? O10W Gd2 O211 77.4(4) . . ? O08W Gd2 O211 64.6(4) . . ? O14W Gd2 O211 75.6(4) . . ? O11W Gd2 O211 137.4(4) . . ? O09W Gd2 O211 122.1(3) . . ? O13W Gd2 O211 81.0(4) . . ? O12W Gd2 O211 145.8(4) . . ? O21 C211 C216 120.7(6) . . ? O21 C211 C212 118.8(7) . . ? C216 C211 C212 120.4(7) . . ? C213 C212 C211 117.6(8) . . ? C213 C212 C21 122.3(8) . . ? C211 C212 C21 120.1(8) . . ? C212 C213 C214 121.4(8) . . ? C215 C214 C213 120.3(9) . . ? C215 C214 S21 117.4(8) . . ? C213 C214 S21 122.0(7) . . ? C216 C215 C214 119.9(8) . . ? C215 C216 C211 120.4(7) . . ? C215 C216 C24 118.4(6) . . ? C211 C216 C24 121.1(6) . . ? O23' S21 O212 84.8(7) . . ? O23' S21 O211 129.9(8) . . ? O212 S21 O211 116.5(6) . . ? O23' S21 O21' 115.6(6) . . ? O212 S21 O21' 130.4(8) . . ? O212 S21 O213 110.4(6) . . ? O211 S21 O213 110.4(5) . . ? O21' S21 O213 93.7(8) . . ? O23' S21 O22' 111.9(6) . . ? O211 S21 O22' 93.2(8) . . ? O21' S21 O22' 109.8(5) . . ? O213 S21 O22' 136.4(7) . . ? O23' S21 C214 108.4(5) . . ? O212 S21 C214 108.4(5) . . ? O211 S21 C214 106.4(5) . . ? O21' S21 C214 106.6(5) . . ? O213 S21 C214 103.9(5) . . ? O22' S21 C214 103.7(5) . . ? S21 O211 Gd2 145.7(8) . . ? S21 O21' Gd2 156.3(8) . . ? C226 C21 C212 110.8(6) . . ? O22 C221 C226 118.8(9) . . ? O22 C221 C222 120.1(9) . . ? C226 C221 C222 121.1(8) . . ? C223 C222 C221 117.7(8) . . ? C223 C222 C22 133.9(10) . . ? C221 C222 C22 105.4(10) . . ? C223 C222 C22" 115.5(11) . . ? C221 C222 C22" 126.6(10) . . ? C222 C223 C224 121.6(10) . . ? C225 C224 C223 121.1(8) . . ? C225 C224 S22 120.6(6) . . ? C223 C224 S22 118.3(7) . . ? C224 C225 C226 119.1(8) . . ? C225 C226 C221 119.1(8) . . ? C225 C226 C21 119.2(8) . . ? C221 C226 C21 121.7(8) . . ? O222 S22 O221 114.3(5) . . ? O222 S22 O223 112.6(7) . . ? O221 S22 O223 110.1(4) . . ? O222 S22 C224 106.4(4) . . ? O221 S22 C224 106.7(4) . . ? O223 S22 C224 106.1(4) . . ? C222 C22 C236 96.8(9) . . ? O23 C231 C236 118.6(9) . . ? O23 C231 C232 121.4(9) . . ? C236 C231 C232 120.0 . . ? C233 C232 C231 120.0 . . ? C233 C232 C23 119.4(9) . . ? C231 C232 C23 120.5(9) . . ? C232 C233 C234 120.0 . . ? C233 C234 C235 120.0 . . ? C233 C234 S23 121.1(7) . . ? C235 C234 S23 118.9(7) . . ? C236 C235 C234 120.0 . . ? C231 C236 C235 120.0 . . ? C231 C236 C22 123.1(9) . . ? C235 C236 C22 116.9(9) . . ? O233 S23 O232 111.9(9) . . ? O233 S23 O231 111.4(8) . . ? O232 S23 O231 107.4(8) . . ? O233 S23 C234 110.6(8) . . ? O232 S23 C234 108.1(8) . . ? O231 S23 C234 107.3(8) . . ? C36" C22" C222 121.6(11) . . ? O23" C31" C36" 118.7(7) . . ? O23" C31" C32" 121.3(7) . . ? C36" C31" C32" 120.0 . . ? C31" C32" C33" 120.0 . . ? C31" C32" C23" 123.1(8) . . ? C33" C32" C23" 116.8(8) . . ? C34" C33" C32" 120.0 . . ? C33" C34" C35" 120.0 . . ? C33" C34" S23" 117.4(6) . . ? C35" C34" S23" 122.6(6) . . ? C34" C35" C36" 120.0 . . ? C31" C36" C35" 120.0 . . ? C31" C36" C22" 120.4(8) . . ? C35" C36" C22" 119.6(8) . . ? O32" S23" O31" 112.2(8) . . ? O32" S23" O33" 109.8(8) . . ? O31" S23" O33" 109.6(8) . . ? O32" S23" C34" 109.2(8) . . ? O31" S23" C34" 108.4(8) . . ? O33" S23" C34" 107.5(8) . . ? C232 C23 C246 114.5(9) . . ? C246 C23" C32" 111.3(8) . . ? O24 C241 C242 121.4(6) . . ? O24 C241 C246 118.4(6) . . ? C242 C241 C246 120.1(6) . . ? C243 C242 C241 119.1(6) . . ? C243 C242 C24 119.0(6) . . ? C241 C242 C24 121.8(6) . . ? C242 C243 C244 120.5(6) . . ? C245 C244 C243 119.9(6) . . ? C245 C244 S24 119.6(5) . . ? C243 C244 S24 120.5(5) . . ? C246 C245 C244 121.2(6) . . ? C245 C246 C241 119.1(6) . . ? C245 C246 C23" 113.4(8) . . ? C241 C246 C23" 127.5(8) . . ? C245 C246 C23 126.3(8) . . ? C241 C246 C23 114.6(8) . . ? O243 S24 O241 112.8(6) . . ? O243 S24 O242 111.5(4) . . ? O241 S24 O242 110.9(5) . . ? O243 S24 C244 107.2(4) . . ? O241 S24 C244 107.3(4) . . ? O242 S24 C244 106.9(4) . . ? C216 C24 C242 114.4(5) . . ? C11A P1A C31A 108.7(2) . . ? C11A P1A C21A 106.9(3) . . ? C31A P1A C21A 110.3(2) . . ? C11A P1A C40A 110.9(3) . . ? C31A P1A C40A 111.4(3) . . ? C21A P1A C40A 108.6(3) . . ? C12A C11A C16A 119.9(5) . . ? C12A C11A P1A 121.2(4) . . ? C16A C11A P1A 118.8(4) . . ? C11A C12A C13A 119.8(5) . . ? C14A C13A C12A 120.0(5) . . ? C13A C14A C15A 120.7(6) . . ? C14A C15A C16A 120.1(6) . . ? C15A C16A C11A 119.5(5) . . ? C22A C21A C26A 120.1(5) . . ? C22A C21A P1A 118.6(4) . . ? C26A C21A P1A 121.2(4) . . ? C23A C22A C21A 120.2(5) . . ? C22A C23A C24A 119.7(6) . . ? C25A C24A C23A 120.2(6) . . ? C24A C25A C26A 120.7(6) . . ? C25A C26A C21A 119.0(6) . . ? C36A C31A C32A 119.7(5) . . ? C36A C31A P1A 122.2(4) . . ? C32A C31A P1A 118.1(4) . . ? C33A C32A C31A 120.7(5) . . ? C32A C33A C34A 119.0(5) . . ? C35A C34A C33A 120.8(5) . . ? C36A C35A C34A 120.1(5) . . ? C35A C36A C31A 119.8(5) . . ? C41A C40A P1A 113.7(4) . . ? C46A C41A C42A 119.0(7) . . ? C46A C41A C40A 120.3(7) . . ? C42A C41A C40A 120.7(6) . . ? C43A C42A C41A 121.1(8) . . ? C44A C43A C42A 119.8(9) . . ? C45A C44A C43A 121.0(8) . . ? C44A C45A C46A 120.4(9) . . ? C41A C46A C45A 118.5(9) . . ? C31B P1B C11B 109.0(3) . . ? C31B P1B C21B 108.9(3) . . ? C11B P1B C21B 109.4(3) . . ? C31B P1B C40B 109.4(3) . . ? C11B P1B C40B 111.9(3) . . ? C21B P1B C40B 108.2(3) . . ? C12B C11B C16B 120.0(6) . . ? C12B C11B P1B 122.6(5) . . ? C16B C11B P1B 117.4(5) . . ? C11B C12B C13B 118.8(6) . . ? C14B C13B C12B 120.9(7) . . ? C15B C14B C13B 120.1(6) . . ? C14B C15B C16B 119.7(6) . . ? C15B C16B C11B 120.4(6) . . ? C26B C21B C22B 120.6(6) . . ? C26B C21B P1B 119.3(5) . . ? C22B C21B P1B 120.0(5) . . ? C21B C22B C23B 119.2(7) . . ? C24B C23B C22B 120.1(6) . . ? C23B C24B C25B 120.4(6) . . ? C24B C25B C26B 120.2(7) . . ? C21B C26B C25B 119.5(6) . . ? C32B C31B C36B 119.4(6) . . ? C32B C31B P1B 120.7(5) . . ? C36B C31B P1B 119.7(5) . . ? C33B C32B C31B 120.1(6) . . ? C32B C33B C34B 120.5(6) . . ? C35B C34B C33B 119.4(6) . . ? C34B C35B C36B 121.0(6) . . ? C35B C36B C31B 119.6(6) . . ? C41B C40B P1B 114.8(4) . . ? C46B C41B C42B 120.3(7) . . ? C46B C41B C40B 121.5(7) . . ? C42B C41B C40B 118.1(7) . . ? C41B C42B C43B 119.2(10) . . ? C44B C43B C42B 119.5(11) . . ? C45B C44B C43B 121.3(10) . . ? C44B C45B C46B 119.6(10) . . ? C41B C46B C45B 119.9(9) . . ? C102 N101 C104 108.4(15) . . ? C102 N101 C101 126.2(16) . . ? C104 N101 C101 125.4(16) . . ? N102 C102 N101 110.1(15) . . ? C102 N102 C103 110.1(13) . . ? C102 N102 C105 126.9(13) . . ? C103 N102 C105 123.0(12) . . ? N102 C103 C104 104.5(12) . . ? N101 C104 C103 106.9(14) . . ? C106 C105 N102 115.2(14) . . ? C105 C106 C107 110.8(12) . . ? C106 C107 C108 112.6(14) . . ? C202 N201 C204 110.8(5) . . ? C202 N201 C201 124(2) . . ? C204 N201 C201 125(2) . . ? N202 C202 N201 106.9(3) . . ? C202 N202 C203 110.6(5) . . ? C202 N202 C205 124(3) . . ? C203 N202 C205 126(3) . . ? N202 C203 C204 105.2(5) . . ? N201 C204 C203 106.5(5) . . ? N202 C205 C206 114.2(5) . . ? C207 C206 C205 110.8(5) . . ? C206 C207 C208 112.4(5) . . ? 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 O11 H11 O12 0.85 1.89 2.660(6) 149.7 . O11 H11' O14 0.85 2.20 3.002(6) 158.1 . O12 H12 O13 0.85 1.65 2.485(6) 167.5 . O12 H12' O11 0.85 1.83 2.660(6) 164.1 . O13 H13 O14 0.85 1.71 2.536(6) 164.8 . O13 H13' O12 0.85 1.65 2.485(6) 165.1 . O14 H14 O11 0.85 2.17 3.002(6) 167.6 . O14 H14' O13 0.85 1.73 2.536(6) 157.7 . O21 H21 O22 0.85 1.93 2.762(10) 166.7 . O21 H21' O24 0.85 1.66 2.491(7) 163.6 . O22 H22 O23 0.85 1.82 2.634(14) 161.2 . O22 H22' O21 0.85 1.95 2.762(10) 160.2 . O24 H24 O21 0.85 1.65 2.491(7) 168.1 . O24 H24' O23" 0.85 1.66 2.484(11) 164.1 . O01W H01A O121 0.85 2.20 2.757(6) 123.1 . O01W H01B O141 0.85 2.66 3.480(7) 164.0 1_655 O02W H02A O122 0.85 1.92 2.769(6) 175.9 . O02W H02B O17W 0.85 1.79 2.639(7) 176.1 2_665 O03W H03A O113 0.85 1.94 2.784(6) 171.1 . O03W H03B O132 0.85 1.85 2.694(7) 170.9 2_665 O04W H04A O16W 0.85 1.94 2.762(7) 162.1 2_665 O04W H04B O143 0.85 1.86 2.693(6) 164.6 1_655 O05W H05A O122 0.85 1.97 2.822(6) 179.7 2_765 O05W H05B O141 0.85 1.94 2.794(6) 179.7 1_655 O06W H06A O21W 0.85 1.82 2.670(8) 178.9 . O06W H06B O123 0.85 1.84 2.694(6) 179.0 2_765 O07W H07A O21W 0.85 1.87 2.712(8) 173.2 . O07W H07B O22W 0.85 1.75 2.599(15) 173.4 2_665 O08W H08A O133 0.85 1.77 2.615(10) 175.0 . O08W H08B O20W 0.85 1.88 2.733(12) 174.7 . O09W H09A O131 0.85 1.83 2.667(8) 166.2 . O09W H09B O19W 0.85 1.87 2.708(8) 166.4 . O10W H10D O24W 0.85 1.86 2.624(15) 149.4 . O10W H10E O19W 0.85 1.96 2.717(11) 147.0 . O11W H11A O113 0.85 1.94 2.776(6) 167.5 2_665 O11W H11B O142 0.85 1.89 2.721(7) 167.3 2_665 O12W H12C O143 0.85 1.88 2.727(7) 174.4 2_665 O12W H12D O242 0.85 1.89 2.737(8) 174.6 2_766 O13W H13C O243 0.85 1.98 2.790(15) 158.0 2_766 O13W H13D O213 0.85 2.14 2.958(17) 161.5 . O13W H13D O23' 0.85 2.60 3.402(17) 157.3 . O14W H14D O23W 0.85 1.77 2.619(16) 178.7 . O15W H15C O01W 0.85 1.88 2.728(6) 174.7 2_765 O15W H15D O16W 0.85 1.93 2.774(8) 174.7 1_655 O16W H16C O112 0.85 2.00 2.833(7) 166.6 2_665 O16W H16D O242 0.85 1.95 2.783(8) 166.7 2_666 O17W H17A O121 0.85 2.11 2.948(9) 167.9 1_455 O17W H17B O141 0.85 1.97 2.803(8) 167.8 . O18W H18A O233 0.85 1.68 2.535(19) 179.2 . O18W H18B O222 0.85 2.99 3.841(11) 179.7 . O19W H19A O04W 0.85 2.06 2.846(8) 152.5 2_765 O19W H19B O221 0.85 1.82 2.672(9) 175.9 . O20W H20D O22' 0.85 1.65 2.50(2) 178.5 . O20W H20D O212 0.85 2.35 3.19(2) 175.8 . O20W H20D O211 0.85 2.49 3.045(18) 123.5 . O20W H20E O223 0.85 2.01 2.860(12) 179.1 1_455 O21W H21A O133 0.85 1.84 2.685(10) 176.4 2_665 O21W H21B O223 0.85 1.92 2.773(10) 176.8 2_765 O22W H22C O222 0.85 1.95 2.801(16) 178.8 1_455 O22W H22D O241 0.85 1.96 2.813(16) 179.0 2_666 O23W H23C O112 0.85 1.99 2.840(14) 177.2 2_665 O23W H23D O33" 0.85 1.87 2.72(2) 177.9 2_766 O24W H24C O222 0.85 2.01 2.862(17) 175.4 . O24W H24D O243 0.85 2.03 2.881(15) 175.2 2_766 O1 H1 O233 0.85 1.78 2.580(19) 156.6 1_455 _diffrn_measured_fraction_theta_max 0.915 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 5.728 _refine_diff_density_min -4.566 _refine_diff_density_rms 0.208