# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003 data_global _journal_coden_Cambridge 182 _journal_volume ? _journal_year ? _journal_page_first ? loop_ _publ_author_name 'Mike Ward' 'Zoe R. Bell' 'Stephen Faulkner' 'Lucy P. Moorecraft' 'Simon J. A Pope' 'Nail M. Shavaleev' _publ_contact_author ; Prof. Mike Ward School of Chemistry University of Bristol Cantock's Close Bristol BS8 1TS ; _publ_contact_author_fax '0117 9290509' _publ_contact_author_email mike.ward@bristol.ac.uk _publ_contact_letter ; This CIF file contains details of the crystal structures in the paper 'Sensitised near-infrared emission from lanthanides...' by N. M. Shavaleev, et al, submitted to Chem. Comm for publication. ; #======================================================== data_test _database_code_CSD 204633 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C72 H48 F9 Gd N2 O8 P2 Pt S3' _chemical_formula_weight 1750.58 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' F F 0.0171 0.0103 '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' Pt Pt -1.7033 8.3905 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.097(4) _cell_length_b 16.802(4) _cell_length_c 18.618(6) _cell_angle_alpha 86.67(2) _cell_angle_beta 69.923(17) _cell_angle_gamma 69.81(2) _cell_volume 4153(2) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.400 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1718 _exptl_absorpt_coefficient_mu 2.655 _exptl_absorpt_correction_type 'Empirical, pseudo-azimuthal scan (SADABS)' _exptl_absorpt_correction_T_min 0.28 _exptl_absorpt_correction_T_max 0.86 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Siemens SMART Area Detector' _diffrn_measurement_method '\w rotation with narrow frames (0.3 degrees)' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 46686 _diffrn_reflns_av_R_equivalents 0.0753 _diffrn_reflns_av_sigmaI/netI 0.1310 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.17 _diffrn_reflns_theta_max 27.48 _reflns_number_total 18951 _reflns_number_gt 12353 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18951 _refine_ls_number_parameters 884 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0900 _refine_ls_R_factor_gt 0.0595 _refine_ls_wR_factor_ref 0.1487 _refine_ls_wR_factor_gt 0.1373 _refine_ls_goodness_of_fit_ref 0.945 _refine_ls_restrained_S_all 0.945 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Gd1 Gd 0.22536(2) 1.28699(2) 0.21457(2) 0.03165(10) Uani 1 1 d . . . Pt1 Pt -0.051326(18) 1.205623(17) -0.083958(14) 0.02392(8) Uani 1 1 d . . . S16 S 0.10091(18) 1.12510(17) 0.44783(13) 0.0556(6) Uani 1 1 d . . . S26 S -0.0949(2) 1.4321(2) 0.43282(15) 0.0756(8) Uani 1 1 d . . . S36 S 0.0150(2) 1.58094(19) 0.04995(18) 0.0455(10) Uani 0.615(9) 1 d P A 1 S36' S -0.0748(3) 1.4873(2) 0.1629(2) 0.0429(13) Uani 0.385(9) 1 d P A 2 P6 P -0.21037(12) 1.24580(11) -0.07757(10) 0.0256(4) Uani 1 1 d . . . P7 P 0.02061(12) 1.14849(11) -0.20364(10) 0.0252(4) Uani 1 1 d . . . F121 F 0.5140(5) 1.0248(4) 0.0978(4) 0.090(2) Uani 1 1 d . . . F122 F 0.5568(4) 0.9820(4) 0.1960(4) 0.0827(19) Uani 1 1 d . . . F123 F 0.5793(4) 1.0918(4) 0.1408(4) 0.0817(19) Uani 1 1 d . . . F221 F 0.4551(5) 1.2497(4) 0.3478(4) 0.0805(18) Uani 1 1 d . . . F222 F 0.3597(5) 1.3102(5) 0.4574(3) 0.092(2) Uani 1 1 d . . . F223 F 0.4059(4) 1.3840(4) 0.3646(3) 0.0713(16) Uani 1 1 d . . . F321 F 0.4591(3) 1.3155(3) -0.0237(3) 0.0443(11) Uani 1 1 d . . . F322 F 0.3803(3) 1.4330(3) -0.0608(3) 0.0563(13) Uani 1 1 d . . . F323 F 0.4505(3) 1.4332(3) 0.0217(3) 0.0551(13) Uani 1 1 d . . . O11 O 0.3788(4) 1.1741(4) 0.1818(3) 0.0405(13) Uani 1 1 d . . . O14 O 0.2093(4) 1.1842(3) 0.3066(3) 0.0404(13) Uani 1 1 d . . . O21 O 0.3105(4) 1.3210(4) 0.2862(3) 0.0390(12) Uani 1 1 d . . . O24 O 0.1040(4) 1.3650(3) 0.3284(3) 0.0411(13) Uani 1 1 d . . . O31 O 0.3220(3) 1.3503(3) 0.1200(3) 0.0336(11) Uani 1 1 d . . . O34 O 0.1169(3) 1.4054(3) 0.1757(3) 0.0335(11) Uani 1 1 d . . . O47 O -0.0887(3) 1.2415(3) 0.0268(3) 0.0322(11) Uani 1 1 d . . . O57 O 0.0894(3) 1.1794(3) -0.0827(2) 0.0288(11) Uani 1 1 d . . . N41 N 0.0764(4) 1.2553(4) 0.2060(3) 0.0340(14) Uani 1 1 d . . . N51 N 0.2515(4) 1.2145(4) 0.0895(3) 0.0292(13) Uani 1 1 d . . . C11 C 0.4122(5) 1.1080(5) 0.2133(4) 0.0345(17) Uani 1 1 d . . . C12 C 0.5188(6) 1.0531(5) 0.1632(6) 0.051(2) Uani 1 1 d . . . C13 C 0.3692(5) 1.0793(5) 0.2814(5) 0.044(2) Uani 1 1 d . . . H13A H 0.4080 1.0314 0.2985 0.053 Uiso 1 1 calc R . . C14 C 0.2662(6) 1.1202(5) 0.3278(4) 0.0399(18) Uani 1 1 d . . . C15 C 0.2251(6) 1.0852(5) 0.3991(5) 0.0424(19) Uani 1 1 d . . . C17 C 0.1103(9) 1.0543(7) 0.5147(5) 0.068(3) Uani 1 1 d . . . H17 H 0.0552 1.0510 0.5554 0.082 Uiso 1 1 calc R . . C18 C 0.2071(9) 1.0020(7) 0.5035(6) 0.070(3) Uani 1 1 d . . . H18A H 0.2250 0.9600 0.5358 0.084 Uiso 1 1 calc R . . C19 C 0.2748(7) 1.0192(5) 0.4383(5) 0.047(2) Uani 1 1 d . . . H19 H 0.3441 0.9912 0.4221 0.056 Uiso 1 1 calc R . . C21 C 0.2878(6) 1.3279(5) 0.3586(4) 0.0419(19) Uani 1 1 d . . . C22 C 0.3734(7) 1.3197(7) 0.3848(5) 0.053(2) Uani 1 1 d . . . C23 C 0.1955(6) 1.3455(5) 0.4134(4) 0.045(2) Uani 1 1 d . . . H23A H 0.1904 1.3444 0.4647 0.054 Uiso 1 1 calc R . . C24 C 0.1066(6) 1.3654(5) 0.3954(4) 0.0397(18) Uani 1 1 d . . . C25 C 0.0086(6) 1.3911(5) 0.4574(5) 0.047(2) Uani 1 1 d . . . C27 C -0.1709(9) 1.4415(8) 0.5248(6) 0.086(4) Uani 1 1 d . . . H27 H -0.2407 1.4637 0.5404 0.103 Uiso 1 1 calc R . . C28 C -0.1200(10) 1.4136(7) 0.5734(6) 0.086(4) Uani 1 1 d . . . H28A H -0.1517 1.4131 0.6259 0.103 Uiso 1 1 calc R . . C29 C -0.0149(6) 1.3852(6) 0.5384(4) 0.051(2) Uani 1 1 d . . . H29 H 0.0314 1.3658 0.5635 0.061 Uiso 1 1 calc R . . C31 C 0.3041(5) 1.3963(5) 0.0666(4) 0.0341(17) Uani 1 1 d . . . C32 C 0.3977(5) 1.3946(5) 0.0003(4) 0.0381(18) Uani 1 1 d . . . C33 C 0.2138(5) 1.4436(5) 0.0588(4) 0.0326(16) Uani 1 1 d . . . H33A H 0.2128 1.4726 0.0148 0.039 Uiso 1 1 calc R . . C34 C 0.1218(5) 1.4484(4) 0.1177(4) 0.0299(15) Uani 1 1 d . A . C35 C 0.0268(5) 1.5047(5) 0.1101(4) 0.0336(16) Uani 1 1 d . . . C37 C -0.1042(6) 1.6049(5) 0.0744(5) 0.0422(19) Uani 1 1 d . . . H37 H -0.1426 1.6487 0.0531 0.051 Uiso 1 1 calc R A 1 C38 C -0.1460(6) 1.5579(5) 0.1280(5) 0.048(2) Uani 1 1 d . A . H38 H -0.2144 1.5669 0.1437 0.058 Uiso 1 1 calc R B 1 C39 C -0.0748(3) 1.4873(2) 0.1629(2) 0.0429(13) Uani 0.615(9) 1 d P A 1 C39' C 0.0150(2) 1.58094(19) 0.04995(18) 0.0455(10) Uani 0.385(9) 1 d P A 2 C42 C 0.0754(5) 1.2405(4) 0.1349(4) 0.0270(14) Uani 1 1 d . . . C43 C -0.0124(5) 1.2479(5) 0.1190(4) 0.0295(15) Uani 1 1 d . . . C44 C -0.1033(5) 1.2751(5) 0.1799(4) 0.0308(16) Uani 1 1 d . . . H44A H -0.1636 1.2844 0.1722 0.037 Uiso 1 1 calc R . . C45 C -0.1022(5) 1.2882(5) 0.2524(4) 0.0408(19) Uani 1 1 d . . . H45A H -0.1618 1.3036 0.2941 0.049 Uiso 1 1 calc R . . C46 C -0.0114(6) 1.2784(6) 0.2630(4) 0.043(2) Uani 1 1 d . . . H46A H -0.0129 1.2885 0.3120 0.052 Uiso 1 1 calc R . . C47 C -0.0054(5) 1.2303(4) 0.0434(4) 0.0263(14) Uani 1 1 d . . . C52 C 0.1700(5) 1.2154(4) 0.0731(4) 0.0289(15) Uani 1 1 d . . . C53 C 0.1750(5) 1.1930(4) 0.0006(4) 0.0261(14) Uani 1 1 d . . . C54 C 0.2693(5) 1.1670(5) -0.0574(4) 0.0326(16) Uani 1 1 d . . . H54A H 0.2763 1.1513 -0.1066 0.039 Uiso 1 1 calc R . . C55 C 0.3515(5) 1.1649(5) -0.0404(4) 0.0352(17) Uani 1 1 d . . . H55A H 0.4148 1.1474 -0.0782 0.042 Uiso 1 1 calc R . . C56 C 0.3401(5) 1.1890(5) 0.0336(4) 0.0372(18) Uani 1 1 d . . . H56A H 0.3967 1.1870 0.0440 0.045 Uiso 1 1 calc R . . C57 C 0.0857(4) 1.1988(4) -0.0133(4) 0.0249(14) Uani 1 1 d . . . C161 C -0.2471(5) 1.1599(5) -0.1012(4) 0.0327(16) Uani 1 1 d . . . C162 C -0.3037(5) 1.1667(5) -0.1465(4) 0.0399(19) Uani 1 1 d . . . H16A H -0.3237 1.2167 -0.1701 0.048 Uiso 1 1 calc R . . C163 C -0.3313(7) 1.0987(7) -0.1572(5) 0.055(2) Uani 1 1 d . . . H16B H -0.3682 1.1032 -0.1892 0.066 Uiso 1 1 calc R . . C164 C -0.3058(8) 1.0268(8) -0.1220(7) 0.082(4) Uani 1 1 d . . . H16C H -0.3258 0.9824 -0.1295 0.098 Uiso 1 1 calc R . . C165 C -0.2488(7) 1.0177(6) -0.0738(6) 0.062(3) Uani 1 1 d . . . H16D H -0.2310 0.9679 -0.0492 0.074 Uiso 1 1 calc R . . C166 C -0.2200(6) 1.0853(5) -0.0641(5) 0.0422(19) Uani 1 1 d . . . H16E H -0.1824 1.0810 -0.0326 0.051 Uiso 1 1 calc R . . C171 C 0.1083(5) 1.0448(4) -0.1986(4) 0.0286(15) Uani 1 1 d . . . C172 C 0.2055(6) 1.0166(6) -0.2475(6) 0.071(3) Uani 1 1 d . . . H17C H 0.2276 1.0492 -0.2870 0.085 Uiso 1 1 calc R . . C173 C 0.2709(7) 0.9391(7) -0.2376(7) 0.091(4) Uani 1 1 d . . . H17D H 0.3380 0.9219 -0.2693 0.109 Uiso 1 1 calc R . . C174 C 0.2403(7) 0.8868(6) -0.1828(6) 0.065(3) Uani 1 1 d . . . H17E H 0.2843 0.8331 -0.1797 0.078 Uiso 1 1 calc R . . C175 C 0.1457(7) 0.9148(5) -0.1341(5) 0.049(2) Uani 1 1 d . . . H17F H 0.1238 0.8812 -0.0954 0.059 Uiso 1 1 calc R . . C176 C 0.0803(6) 0.9935(5) -0.1408(4) 0.0400(18) Uani 1 1 d . . . H17G H 0.0152 1.0127 -0.1053 0.048 Uiso 1 1 calc R . . C261 C -0.2971(5) 1.2866(5) 0.0179(4) 0.0311(16) Uani 1 1 d . . . C262 C -0.2893(5) 1.3530(4) 0.0531(4) 0.0314(16) Uani 1 1 d . . . H26A H -0.2394 1.3754 0.0275 0.038 Uiso 1 1 calc R . . C263 C -0.3532(5) 1.3853(5) 0.1238(4) 0.0395(18) Uani 1 1 d . . . H26B H -0.3474 1.4303 0.1465 0.047 Uiso 1 1 calc R . . C264 C -0.4279(5) 1.3521(5) 0.1635(4) 0.0408(19) Uani 1 1 d . . . H26C H -0.4711 1.3742 0.2128 0.049 Uiso 1 1 calc R . . C265 C -0.4372(5) 1.2864(5) 0.1293(4) 0.0387(18) Uani 1 1 d . . . H26D H -0.4870 1.2641 0.1553 0.046 Uiso 1 1 calc R . . C266 C -0.3726(5) 1.2537(5) 0.0562(4) 0.0320(16) Uani 1 1 d . . . H26E H -0.3794 1.2099 0.0327 0.038 Uiso 1 1 calc R . . C271 C 0.0942(5) 1.2064(5) -0.2694(4) 0.0301(15) Uani 1 1 d . . . C272 C 0.1144(6) 1.2713(5) -0.2427(4) 0.0418(19) Uani 1 1 d . . . H27C H 0.0877 1.2876 -0.1906 0.050 Uiso 1 1 calc R . . C273 C 0.1733(8) 1.3114(7) -0.2923(5) 0.069(3) Uani 1 1 d . . . H27D H 0.1872 1.3544 -0.2740 0.082 Uiso 1 1 calc R . . C274 C 0.2115(8) 1.2878(7) -0.3687(5) 0.072(3) Uani 1 1 d . . . H27E H 0.2529 1.3141 -0.4020 0.086 Uiso 1 1 calc R . . C275 C 0.1903(6) 1.2265(6) -0.3972(5) 0.049(2) Uani 1 1 d . . . H27F H 0.2143 1.2132 -0.4497 0.059 Uiso 1 1 calc R . . C276 C 0.1324(6) 1.1841(5) -0.3472(4) 0.0421(19) Uani 1 1 d . . . H27G H 0.1195 1.1408 -0.3660 0.051 Uiso 1 1 calc R . . C361 C -0.2436(5) 1.3347(4) -0.1352(4) 0.0291(15) Uani 1 1 d . . . C362 C -0.3423(5) 1.3715(5) -0.1333(4) 0.0345(17) Uani 1 1 d . . . H36A H -0.3903 1.3481 -0.1053 0.041 Uiso 1 1 calc R . . C363 C -0.3697(6) 1.4435(5) -0.1732(5) 0.047(2) Uani 1 1 d . . . H36B H -0.4357 1.4674 -0.1720 0.057 Uiso 1 1 calc R . . C364 C -0.3005(6) 1.4793(5) -0.2141(4) 0.0397(18) Uani 1 1 d . . . H36C H -0.3193 1.5275 -0.2404 0.048 Uiso 1 1 calc R . . C365 C -0.2017(6) 1.4431(5) -0.2161(4) 0.0366(17) Uani 1 1 d . . . H36D H -0.1543 1.4673 -0.2435 0.044 Uiso 1 1 calc R . . C366 C -0.1736(5) 1.3707(4) -0.1774(4) 0.0299(15) Uani 1 1 d . . . H36E H -0.1071 1.3463 -0.1798 0.036 Uiso 1 1 calc R . . C371 C -0.0502(5) 1.1282(5) -0.2575(4) 0.0323(16) Uani 1 1 d . . . C372 C -0.0599(5) 1.0480(5) -0.2598(4) 0.0377(18) Uani 1 1 d . . . H37A H -0.0304 1.0045 -0.2331 0.045 Uiso 1 1 calc R . . C373 C -0.1139(6) 1.0346(6) -0.3021(5) 0.053(2) Uani 1 1 d . . . H37B H -0.1211 0.9819 -0.3030 0.063 Uiso 1 1 calc R . . C374 C -0.1573(6) 1.0982(7) -0.3431(5) 0.056(3) Uani 1 1 d . . . H37C H -0.1927 1.0876 -0.3715 0.067 Uiso 1 1 calc R . . C375 C -0.1485(6) 1.1767(6) -0.3423(5) 0.048(2) Uani 1 1 d . . . H37D H -0.1777 1.2196 -0.3697 0.057 Uiso 1 1 calc R . . C376 C -0.0939(5) 1.1910(5) -0.2989(4) 0.0355(17) Uani 1 1 d . . . H37E H -0.0872 1.2439 -0.2982 0.043 Uiso 1 1 calc R . . 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 0.03409(19) 0.0389(2) 0.0261(2) -0.00318(16) -0.01449(15) -0.01267(16) Pt1 0.02453(13) 0.02976(15) 0.02071(14) -0.00101(10) -0.00824(10) -0.01242(10) S16 0.0598(14) 0.0684(16) 0.0398(13) -0.0065(11) -0.0126(11) -0.0268(12) S26 0.0701(17) 0.088(2) 0.0489(15) -0.0126(14) -0.0055(13) -0.0160(15) S36 0.0458(17) 0.0399(18) 0.052(2) -0.0072(14) -0.0219(14) -0.0095(13) S36' 0.034(2) 0.039(2) 0.052(3) -0.0084(18) -0.0192(17) -0.0011(15) P6 0.0252(8) 0.0300(10) 0.0242(9) -0.0002(7) -0.0080(7) -0.0129(7) P7 0.0264(8) 0.0288(9) 0.0236(9) -0.0012(7) -0.0103(7) -0.0112(7) F121 0.088(4) 0.071(4) 0.072(4) -0.020(3) 0.000(4) -0.006(3) F122 0.058(3) 0.054(4) 0.103(5) 0.015(3) -0.004(3) -0.005(3) F123 0.043(3) 0.056(4) 0.119(5) 0.011(3) -0.006(3) -0.008(3) F221 0.083(4) 0.092(5) 0.086(4) 0.009(4) -0.063(4) -0.020(4) F222 0.092(4) 0.189(8) 0.038(3) 0.037(4) -0.041(3) -0.085(5) F223 0.081(4) 0.101(5) 0.059(3) 0.011(3) -0.027(3) -0.062(4) F321 0.030(2) 0.052(3) 0.045(3) -0.002(2) -0.0059(19) -0.014(2) F322 0.045(3) 0.073(4) 0.039(3) 0.017(3) -0.007(2) -0.015(2) F323 0.046(3) 0.068(3) 0.053(3) -0.015(3) 0.001(2) -0.036(2) O11 0.039(3) 0.046(3) 0.036(3) -0.008(3) -0.017(2) -0.010(2) O14 0.042(3) 0.043(3) 0.039(3) 0.002(3) -0.017(2) -0.015(2) O21 0.048(3) 0.055(4) 0.025(3) 0.002(2) -0.021(2) -0.023(3) O24 0.042(3) 0.046(3) 0.030(3) -0.012(2) -0.011(2) -0.008(2) O31 0.023(2) 0.038(3) 0.036(3) -0.007(2) -0.012(2) -0.002(2) O34 0.032(3) 0.039(3) 0.031(3) 0.004(2) -0.013(2) -0.012(2) O47 0.027(2) 0.048(3) 0.027(3) -0.007(2) -0.010(2) -0.017(2) O57 0.027(2) 0.036(3) 0.018(2) -0.011(2) -0.0030(19) -0.007(2) N41 0.037(3) 0.044(4) 0.021(3) -0.002(3) -0.006(3) -0.017(3) N51 0.028(3) 0.028(3) 0.033(3) -0.008(3) -0.013(2) -0.007(2) C11 0.030(4) 0.030(4) 0.041(4) -0.014(3) -0.006(3) -0.011(3) C12 0.039(4) 0.031(5) 0.075(7) -0.002(5) -0.018(4) -0.002(4) C13 0.036(4) 0.037(5) 0.059(6) -0.008(4) -0.012(4) -0.013(3) C14 0.060(5) 0.030(4) 0.034(4) -0.003(3) -0.020(4) -0.017(4) C15 0.058(5) 0.040(5) 0.038(5) -0.001(4) -0.022(4) -0.023(4) C17 0.092(8) 0.066(7) 0.038(5) -0.016(5) 0.001(5) -0.037(6) C18 0.097(8) 0.055(6) 0.073(8) -0.002(6) -0.044(7) -0.027(6) C19 0.071(6) 0.030(4) 0.040(5) -0.003(4) -0.016(4) -0.020(4) C21 0.073(6) 0.046(5) 0.026(4) 0.012(4) -0.023(4) -0.040(4) C22 0.061(6) 0.084(7) 0.036(5) 0.013(5) -0.029(4) -0.042(6) C23 0.069(5) 0.057(5) 0.025(4) 0.011(4) -0.019(4) -0.038(5) C24 0.048(4) 0.044(5) 0.027(4) -0.002(4) -0.013(3) -0.016(4) C25 0.052(5) 0.045(5) 0.039(5) -0.010(4) -0.011(4) -0.013(4) C27 0.076(7) 0.099(10) 0.051(7) -0.013(7) 0.013(6) -0.024(7) C28 0.118(10) 0.076(8) 0.034(6) -0.018(6) 0.009(6) -0.029(7) C29 0.055(5) 0.061(6) 0.027(4) -0.010(4) -0.008(4) -0.014(4) C31 0.037(4) 0.044(5) 0.023(4) -0.006(3) -0.010(3) -0.016(3) C32 0.031(4) 0.047(5) 0.036(4) -0.003(4) -0.009(3) -0.014(3) C33 0.036(4) 0.041(4) 0.030(4) 0.004(3) -0.017(3) -0.018(3) C34 0.034(4) 0.029(4) 0.031(4) -0.006(3) -0.012(3) -0.015(3) C35 0.031(4) 0.031(4) 0.038(4) -0.012(3) -0.012(3) -0.006(3) C37 0.055(5) 0.030(4) 0.046(5) -0.004(4) -0.029(4) -0.007(4) C38 0.042(4) 0.047(5) 0.057(6) -0.004(4) -0.019(4) -0.014(4) C39 0.034(2) 0.039(2) 0.052(3) -0.0084(18) -0.0192(17) -0.0011(15) C39' 0.0458(17) 0.0399(18) 0.052(2) -0.0072(14) -0.0219(14) -0.0095(13) C42 0.030(3) 0.034(4) 0.018(3) 0.001(3) -0.008(3) -0.013(3) C43 0.031(3) 0.035(4) 0.021(4) -0.004(3) -0.004(3) -0.014(3) C44 0.032(4) 0.041(4) 0.022(4) -0.004(3) -0.007(3) -0.017(3) C45 0.036(4) 0.059(5) 0.026(4) -0.011(4) 0.001(3) -0.024(4) C46 0.052(5) 0.064(6) 0.018(4) -0.004(4) -0.007(3) -0.031(4) C47 0.026(3) 0.029(4) 0.022(4) 0.001(3) -0.006(3) -0.010(3) C52 0.037(4) 0.021(3) 0.033(4) -0.001(3) -0.017(3) -0.009(3) C53 0.031(3) 0.028(4) 0.026(4) 0.000(3) -0.012(3) -0.015(3) C54 0.026(3) 0.042(4) 0.030(4) -0.008(3) -0.010(3) -0.009(3) C55 0.023(3) 0.043(4) 0.031(4) -0.012(3) -0.005(3) -0.004(3) C56 0.024(3) 0.044(5) 0.037(4) -0.009(4) -0.004(3) -0.009(3) C57 0.025(3) 0.024(3) 0.025(4) -0.003(3) -0.005(3) -0.011(3) C161 0.031(4) 0.036(4) 0.036(4) 0.001(3) -0.010(3) -0.018(3) C162 0.041(4) 0.049(5) 0.037(4) -0.007(4) -0.012(3) -0.024(4) C163 0.063(6) 0.072(7) 0.051(6) -0.005(5) -0.020(5) -0.045(5) C164 0.091(8) 0.089(9) 0.081(8) -0.027(7) -0.008(7) -0.068(7) C165 0.080(7) 0.032(5) 0.070(7) 0.011(5) -0.010(5) -0.033(5) C166 0.042(4) 0.036(4) 0.047(5) 0.000(4) -0.007(4) -0.020(4) C171 0.027(3) 0.024(4) 0.036(4) 0.001(3) -0.013(3) -0.008(3) C172 0.040(5) 0.060(6) 0.076(7) 0.021(5) 0.000(5) 0.004(4) C173 0.048(6) 0.055(7) 0.118(10) 0.029(7) 0.001(6) 0.011(5) C174 0.042(5) 0.043(5) 0.093(8) 0.023(5) -0.022(5) 0.001(4) C175 0.081(6) 0.035(5) 0.049(5) 0.015(4) -0.043(5) -0.020(4) C176 0.050(5) 0.025(4) 0.039(5) -0.006(3) -0.011(4) -0.009(3) C261 0.029(3) 0.034(4) 0.034(4) 0.002(3) -0.016(3) -0.010(3) C262 0.023(3) 0.033(4) 0.032(4) 0.000(3) -0.008(3) -0.004(3) C263 0.044(4) 0.041(5) 0.032(4) -0.001(3) -0.014(3) -0.012(4) C264 0.034(4) 0.046(5) 0.030(4) 0.001(4) -0.009(3) -0.001(3) C265 0.025(3) 0.052(5) 0.032(4) 0.008(4) -0.004(3) -0.011(3) C266 0.027(3) 0.041(4) 0.028(4) 0.001(3) -0.010(3) -0.011(3) C271 0.033(4) 0.040(4) 0.019(3) 0.001(3) -0.008(3) -0.015(3) C272 0.049(4) 0.053(5) 0.028(4) -0.002(4) -0.006(3) -0.029(4) C273 0.109(8) 0.071(7) 0.035(5) -0.011(5) -0.001(5) -0.064(6) C274 0.101(8) 0.095(8) 0.039(5) 0.006(5) -0.010(5) -0.071(7) C275 0.058(5) 0.058(6) 0.024(4) -0.005(4) -0.001(4) -0.024(4) C276 0.044(4) 0.053(5) 0.031(4) -0.005(4) -0.015(3) -0.016(4) C361 0.032(3) 0.026(4) 0.023(4) -0.008(3) -0.007(3) -0.004(3) C362 0.029(4) 0.041(4) 0.030(4) 0.005(3) -0.007(3) -0.012(3) C363 0.032(4) 0.049(5) 0.040(5) 0.003(4) -0.008(3) 0.007(3) C364 0.047(4) 0.036(4) 0.031(4) 0.005(3) -0.019(4) -0.004(3) C365 0.054(5) 0.038(4) 0.024(4) -0.005(3) -0.012(3) -0.026(4) C366 0.028(3) 0.027(4) 0.031(4) -0.007(3) -0.008(3) -0.007(3) C371 0.029(3) 0.037(4) 0.028(4) -0.010(3) -0.009(3) -0.007(3) C372 0.040(4) 0.049(5) 0.030(4) -0.007(4) -0.015(3) -0.019(4) C373 0.040(4) 0.063(6) 0.055(6) -0.027(5) -0.013(4) -0.017(4) C374 0.039(4) 0.086(7) 0.043(5) -0.032(5) -0.017(4) -0.013(4) C375 0.044(4) 0.065(6) 0.035(5) -0.009(4) -0.021(4) -0.010(4) C376 0.034(4) 0.036(4) 0.033(4) -0.010(3) -0.011(3) -0.007(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 O31 2.335(5) . ? Gd1 O11 2.338(5) . ? Gd1 O21 2.352(5) . ? Gd1 O34 2.359(5) . ? Gd1 O24 2.359(5) . ? Gd1 O14 2.374(5) . ? Gd1 N51 2.535(6) . ? Gd1 N41 2.540(6) . ? Pt1 O47 2.011(5) . ? Pt1 O57 2.025(4) . ? Pt1 P6 2.2202(17) . ? Pt1 P7 2.2211(19) . ? S16 C17 1.678(11) . ? S16 C15 1.681(8) . ? S26 C27 1.683(10) . ? S26 C25 1.685(9) . ? S36 C37 1.602(8) . ? S36 C35 1.656(8) . ? S36' C38 1.579(9) . ? S36' C35 1.627(8) . ? P6 C261 1.808(7) . ? P6 C361 1.816(7) . ? P6 C161 1.838(7) . ? P7 C171 1.809(7) . ? P7 C371 1.814(7) . ? P7 C271 1.831(7) . ? F121 C12 1.365(11) . ? F122 C12 1.346(10) . ? F123 C12 1.245(10) . ? F221 C22 1.374(11) . ? F222 C22 1.305(9) . ? F223 C22 1.320(10) . ? F321 C32 1.327(9) . ? F322 C32 1.336(9) . ? F323 C32 1.348(9) . ? O11 C11 1.255(9) . ? O14 C14 1.264(9) . ? O21 C21 1.273(8) . ? O24 C24 1.261(9) . ? O31 C31 1.268(9) . ? O34 C34 1.259(8) . ? O47 C47 1.345(8) . ? O57 C57 1.328(8) . ? N41 C46 1.326(9) . ? N41 C42 1.367(9) . ? N51 C56 1.326(8) . ? N51 C52 1.361(8) . ? C11 C13 1.356(11) . ? C11 C12 1.535(10) . ? C13 C14 1.430(10) . ? C14 C15 1.444(11) . ? C15 C19 1.427(12) . ? C17 C18 1.370(14) . ? C18 C19 1.383(13) . ? C21 C23 1.359(11) . ? C21 C22 1.492(11) . ? C23 C24 1.419(11) . ? C24 C25 1.467(10) . ? C25 C29 1.431(11) . ? C27 C28 1.345(16) . ? C28 C29 1.404(14) . ? C31 C33 1.374(10) . ? C31 C32 1.517(10) . ? C33 C34 1.424(9) . ? C34 C35 1.469(9) . ? C37 C38 1.356(11) . ? C42 C43 1.418(9) . ? C42 C52 1.433(9) . ? C43 C44 1.392(9) . ? C43 C47 1.416(9) . ? C44 C45 1.385(10) . ? C45 C46 1.403(11) . ? C47 C57 1.362(8) . ? C52 C53 1.393(9) . ? C53 C54 1.398(9) . ? C53 C57 1.427(9) . ? C54 C55 1.370(9) . ? C55 C56 1.393(10) . ? C161 C162 1.367(10) . ? C161 C166 1.398(11) . ? C162 C163 1.389(11) . ? C163 C164 1.340(15) . ? C164 C165 1.413(15) . ? C165 C166 1.390(11) . ? C171 C172 1.363(10) . ? C171 C176 1.382(10) . ? C172 C173 1.383(12) . ? C173 C174 1.371(13) . ? C174 C175 1.334(12) . ? C175 C176 1.381(11) . ? C261 C262 1.384(10) . ? C261 C266 1.395(9) . ? C262 C263 1.346(10) . ? C263 C264 1.395(10) . ? C264 C265 1.377(11) . ? C265 C266 1.381(10) . ? C271 C276 1.382(10) . ? C271 C272 1.388(10) . ? C272 C273 1.369(11) . ? C273 C274 1.363(12) . ? C274 C275 1.360(12) . ? C275 C276 1.390(11) . ? C361 C366 1.385(9) . ? C361 C362 1.390(9) . ? C362 C363 1.395(11) . ? C363 C364 1.366(11) . ? C364 C365 1.390(10) . ? C365 C366 1.390(10) . ? C371 C376 1.384(10) . ? C371 C372 1.409(10) . ? C372 C373 1.387(10) . ? C373 C374 1.386(13) . ? C374 C375 1.372(13) . ? C375 C376 1.417(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O31 Gd1 O11 81.76(18) . . ? O31 Gd1 O21 81.51(17) . . ? O11 Gd1 O21 76.11(18) . . ? O31 Gd1 O34 71.13(16) . . ? O11 Gd1 O34 148.20(18) . . ? O21 Gd1 O34 114.65(18) . . ? O31 Gd1 O24 121.25(18) . . ? O11 Gd1 O24 136.26(18) . . ? O21 Gd1 O24 72.04(18) . . ? O34 Gd1 O24 74.07(18) . . ? O31 Gd1 O14 151.65(16) . . ? O11 Gd1 O14 71.80(18) . . ? O21 Gd1 O14 82.37(18) . . ? O34 Gd1 O14 137.12(16) . . ? O24 Gd1 O14 74.91(19) . . ? O31 Gd1 N51 75.45(18) . . ? O11 Gd1 N51 72.53(17) . . ? O21 Gd1 N51 143.21(17) . . ? O34 Gd1 N51 84.56(18) . . ? O24 Gd1 N51 144.72(17) . . ? O14 Gd1 N51 105.17(19) . . ? O31 Gd1 N41 124.28(18) . . ? O11 Gd1 N41 116.77(19) . . ? O21 Gd1 N41 151.20(17) . . ? O34 Gd1 N41 69.01(19) . . ? O24 Gd1 N41 82.43(18) . . ? O14 Gd1 N41 78.22(18) . . ? N51 Gd1 N41 63.60(18) . . ? O47 Pt1 O57 82.10(17) . . ? O47 Pt1 P6 93.34(13) . . ? O57 Pt1 P6 174.23(13) . . ? O47 Pt1 P7 167.81(14) . . ? O57 Pt1 P7 86.85(13) . . ? P6 Pt1 P7 97.99(7) . . ? C17 S16 C15 92.0(5) . . ? C27 S26 C25 91.8(6) . . ? C37 S36 C35 93.8(4) . . ? C38 S36' C35 94.5(5) . . ? C261 P6 C361 102.9(3) . . ? C261 P6 C161 104.5(3) . . ? C361 P6 C161 109.4(3) . . ? C261 P6 Pt1 112.0(2) . . ? C361 P6 Pt1 112.8(2) . . ? C161 P6 Pt1 114.4(2) . . ? C171 P7 C371 104.4(3) . . ? C171 P7 C271 106.8(3) . . ? C371 P7 C271 102.9(3) . . ? C171 P7 Pt1 105.2(2) . . ? C371 P7 Pt1 122.6(2) . . ? C271 P7 Pt1 113.7(2) . . ? C11 O11 Gd1 133.9(5) . . ? C14 O14 Gd1 138.0(5) . . ? C21 O21 Gd1 129.4(5) . . ? C24 O24 Gd1 130.6(5) . . ? C31 O31 Gd1 132.3(4) . . ? C34 O34 Gd1 137.1(4) . . ? C47 O47 Pt1 110.2(4) . . ? C57 O57 Pt1 110.1(4) . . ? C46 N41 C42 116.8(6) . . ? C46 N41 Gd1 121.6(5) . . ? C42 N41 Gd1 118.1(4) . . ? C56 N51 C52 117.6(6) . . ? C56 N51 Gd1 122.0(4) . . ? C52 N51 Gd1 119.3(4) . . ? O11 C11 C13 130.6(7) . . ? O11 C11 C12 111.4(7) . . ? C13 C11 C12 118.1(8) . . ? F123 C12 F122 110.7(7) . . ? F123 C12 F121 105.1(8) . . ? F122 C12 F121 104.7(7) . . ? F123 C12 C11 114.6(7) . . ? F122 C12 C11 112.6(8) . . ? F121 C12 C11 108.4(7) . . ? C11 C13 C14 122.3(8) . . ? O14 C14 C13 121.6(7) . . ? O14 C14 C15 119.2(7) . . ? C13 C14 C15 119.2(8) . . ? C19 C15 C14 129.7(8) . . ? C19 C15 S16 111.1(6) . . ? C14 C15 S16 119.2(6) . . ? C18 C17 S16 113.5(8) . . ? C17 C18 C19 111.9(10) . . ? C18 C19 C15 111.4(9) . . ? O21 C21 C23 127.9(8) . . ? O21 C21 C22 114.8(7) . . ? C23 C21 C22 117.2(7) . . ? F222 C22 F223 108.4(8) . . ? F222 C22 F221 104.4(8) . . ? F223 C22 F221 104.0(7) . . ? F222 C22 C21 117.6(7) . . ? F223 C22 C21 111.1(8) . . ? F221 C22 C21 110.3(8) . . ? C21 C23 C24 122.4(7) . . ? O24 C24 C23 124.8(7) . . ? O24 C24 C25 115.7(7) . . ? C23 C24 C25 119.5(7) . . ? C29 C25 C24 129.9(8) . . ? C29 C25 S26 112.5(6) . . ? C24 C25 S26 117.6(6) . . ? C28 C27 S26 112.8(9) . . ? C27 C28 C29 114.5(9) . . ? C28 C29 C25 108.4(9) . . ? O31 C31 C33 129.9(7) . . ? O31 C31 C32 113.9(6) . . ? C33 C31 C32 116.1(7) . . ? F321 C32 F322 106.9(6) . . ? F321 C32 F323 106.4(6) . . ? F322 C32 F323 106.2(7) . . ? F321 C32 C31 111.2(6) . . ? F322 C32 C31 114.7(6) . . ? F323 C32 C31 111.0(6) . . ? C31 C33 C34 120.3(7) . . ? O34 C34 C33 123.5(6) . . ? O34 C34 C35 117.6(6) . . ? C33 C34 C35 118.8(7) . . ? C34 C35 S36' 116.8(6) . . ? C34 C35 S36 125.7(6) . . ? S36' C35 S36 117.4(4) . . ? C38 C37 S36 116.3(7) . . ? C37 C38 S36' 117.9(7) . . ? N41 C42 C43 124.3(6) . . ? N41 C42 C52 117.1(6) . . ? C43 C42 C52 118.6(6) . . ? C44 C43 C47 122.9(6) . . ? C44 C43 C42 117.0(6) . . ? C47 C43 C42 120.0(6) . . ? C45 C44 C43 118.7(6) . . ? C44 C45 C46 120.3(7) . . ? N41 C46 C45 122.8(7) . . ? O47 C47 C57 118.6(6) . . ? O47 C47 C43 120.6(6) . . ? C57 C47 C43 120.8(6) . . ? N51 C52 C53 123.4(6) . . ? N51 C52 C42 116.9(6) . . ? C53 C52 C42 119.7(6) . . ? C52 C53 C54 117.6(6) . . ? C52 C53 C57 120.4(6) . . ? C54 C53 C57 122.0(6) . . ? C55 C54 C53 118.9(7) . . ? C54 C55 C56 120.0(6) . . ? N51 C56 C55 122.5(6) . . ? O57 C57 C47 119.0(6) . . ? O57 C57 C53 120.8(6) . . ? C47 C57 C53 120.0(6) . . ? C162 C161 C166 119.6(7) . . ? C162 C161 P6 125.0(6) . . ? C166 C161 P6 115.2(6) . . ? C161 C162 C163 119.9(8) . . ? C164 C163 C162 121.1(9) . . ? C163 C164 C165 120.7(9) . . ? C166 C165 C164 118.1(9) . . ? C165 C166 C161 120.5(8) . . ? C172 C171 C176 117.4(7) . . ? C172 C171 P7 122.0(6) . . ? C176 C171 P7 120.4(5) . . ? C171 C172 C173 119.4(9) . . ? C174 C173 C172 122.3(9) . . ? C175 C174 C173 118.3(8) . . ? C174 C175 C176 120.2(8) . . ? C175 C176 C171 122.1(7) . . ? C262 C261 C266 119.4(7) . . ? C262 C261 P6 119.1(5) . . ? C266 C261 P6 121.5(6) . . ? C263 C262 C261 120.6(7) . . ? C262 C263 C264 120.7(8) . . ? C265 C264 C263 119.5(7) . . ? C264 C265 C266 120.1(7) . . ? C265 C266 C261 119.7(7) . . ? C276 C271 C272 119.1(7) . . ? C276 C271 P7 119.6(6) . . ? C272 C271 P7 121.3(5) . . ? C273 C272 C271 120.6(7) . . ? C274 C273 C272 119.5(9) . . ? C275 C274 C273 121.4(8) . . ? C274 C275 C276 119.5(8) . . ? C271 C276 C275 119.8(8) . . ? C366 C361 C362 118.7(7) . . ? C366 C361 P6 121.0(5) . . ? C362 C361 P6 120.1(5) . . ? C361 C362 C363 120.3(7) . . ? C364 C363 C362 120.7(7) . . ? C363 C364 C365 119.4(7) . . ? C366 C365 C364 120.3(7) . . ? C361 C366 C365 120.6(6) . . ? C376 C371 C372 118.6(7) . . ? C376 C371 P7 120.4(6) . . ? C372 C371 P7 121.0(6) . . ? C373 C372 C371 119.4(8) . . ? C374 C373 C372 121.2(9) . . ? C375 C374 C373 120.5(8) . . ? C374 C375 C376 118.5(8) . . ? C371 C376 C375 121.7(8) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 3.036 _refine_diff_density_min -3.757 _refine_diff_density_rms 0.177 #=END