# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_yoxqm _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C85 H64 N9 O11 Y3' _chemical_formula_weight 1654.18 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' Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 16.9402(19) _cell_length_b 24.619(3) _cell_length_c 18.248(2) _cell_angle_alpha 90.00 _cell_angle_beta 91.536(2) _cell_angle_gamma 90.00 _cell_volume 7607.7(15) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 700 _cell_measurement_theta_min 2 _cell_measurement_theta_max 30 _exptl_crystal_description stick _exptl_crystal_colour yellow _exptl_crystal_size_max 0.61 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.444 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3368 _exptl_absorpt_coefficient_mu 2.337 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3298 _exptl_absorpt_correction_T_max 0.8921 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1998)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 63970 _diffrn_reflns_av_R_equivalents 0.1564 _diffrn_reflns_av_unetI/netI 0.1460 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 26.06 _reflns_number_total 14889 _reflns_number_gt 6987 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1074P)^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 14889 _refine_ls_number_parameters 1063 _refine_ls_number_restraints 177 _refine_ls_R_factor_all 0.1904 _refine_ls_R_factor_gt 0.0827 _refine_ls_wR_factor_ref 0.2285 _refine_ls_wR_factor_gt 0.1815 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.022 _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 Y1 Y -0.48592(3) 0.62570(2) 0.25946(3) 0.03768(14) Uani 1 1 d . . . Y2 Y -0.67681(3) 0.67998(2) 0.26073(3) 0.03541(14) Uani 1 1 d . A . Y3 Y -0.28964(3) 0.66873(3) 0.25206(3) 0.05000(17) Uani 1 1 d . A . O1A O -0.6038(2) 0.61082(13) 0.31989(18) 0.0389(10) Uani 1 1 d . A . N1A N -0.7510(3) 0.59213(19) 0.2657(2) 0.0496(14) Uani 1 1 d . . . C1A C -0.8229(4) 0.5833(3) 0.2378(3) 0.0560(18) Uani 1 1 d . A . H1AA H -0.8449 0.6087 0.2038 0.067 Uiso 1 1 calc R . . C2A C -0.8671(4) 0.5382(3) 0.2565(4) 0.073(2) Uani 1 1 d D . . H2AA H -0.9178 0.5323 0.2345 0.088 Uiso 1 1 calc R A . C3A C -0.8376(4) 0.5032(3) 0.3061(4) 0.073(2) Uani 1 1 d . A . H3AA H -0.8688 0.4731 0.3204 0.087 Uiso 1 1 calc R . . C4A C -0.7619(4) 0.5097(2) 0.3373(3) 0.0550(18) Uani 1 1 d . . . C5A C -0.7193(3) 0.5559(2) 0.3139(3) 0.0452(16) Uani 1 1 d . A . C6A C -0.6415(3) 0.5669(2) 0.3432(3) 0.0443(16) Uani 1 1 d . . . C7A C -0.6112(4) 0.5315(2) 0.3959(3) 0.0536(18) Uani 1 1 d . A . H7AA H -0.5608 0.5381 0.4182 0.064 Uiso 1 1 calc R . . C8A C -0.6545(4) 0.4862(2) 0.4162(3) 0.062(2) Uani 1 1 d . . . H8AA H -0.6316 0.4621 0.4515 0.075 Uiso 1 1 calc R A . C9A C -0.7263(4) 0.4746(2) 0.3891(4) 0.065(2) Uani 1 1 d . A . H9AA H -0.7532 0.4430 0.4046 0.078 Uiso 1 1 calc R . . O1B O -0.58189(19) 0.65540(14) 0.17742(17) 0.0375(10) Uani 1 1 d . A . N1B N -0.7234(3) 0.68448(16) 0.1266(2) 0.0378(12) Uani 1 1 d . . . C1B C -0.7946(3) 0.6987(2) 0.1008(3) 0.0434(16) Uani 1 1 d . A . H1BA H -0.8333 0.7090 0.1350 0.052 Uiso 1 1 calc R . . C2B C -0.8156(3) 0.6994(2) 0.0261(3) 0.0478(17) Uani 1 1 d . . . H2BA H -0.8677 0.7094 0.0107 0.057 Uiso 1 1 calc R A . C3B C -0.7626(3) 0.6860(2) -0.0235(3) 0.0444(16) Uani 1 1 d . A . H3BA H -0.7766 0.6869 -0.0743 0.053 Uiso 1 1 calc R . . C4B C -0.6845(3) 0.6703(2) -0.0003(3) 0.0377(15) Uani 1 1 d . . . C5B C -0.6684(3) 0.66984(19) 0.0767(3) 0.0332(14) Uani 1 1 d . A . C6B C -0.5932(3) 0.65472(19) 0.1048(3) 0.0331(14) Uani 1 1 d . . . C7B C -0.5367(3) 0.6402(2) 0.0571(3) 0.0415(15) Uani 1 1 d . A . H7BA H -0.4858 0.6297 0.0751 0.050 Uiso 1 1 calc R . . C8B C -0.5532(3) 0.6407(2) -0.0191(3) 0.0504(17) Uani 1 1 d . . . H8BA H -0.5127 0.6304 -0.0513 0.060 Uiso 1 1 calc R A . C9B C -0.6236(3) 0.6550(2) -0.0475(3) 0.0468(17) Uani 1 1 d . A . H9BA H -0.6327 0.6550 -0.0991 0.056 Uiso 1 1 calc R . . O1C O -0.55257(19) 0.70771(13) 0.30595(17) 0.0349(9) Uani 1 1 d . A . N1C N -0.6627(3) 0.78093(17) 0.2700(2) 0.0413(12) Uani 1 1 d U . . C1C C -0.7199(3) 0.8170(2) 0.2529(3) 0.0481(17) Uani 1 1 d . A . H1CA H -0.7671 0.8044 0.2294 0.058 Uiso 1 1 calc R . . C2C C -0.7120(4) 0.8725(2) 0.2686(3) 0.0582(19) Uani 1 1 d . . . H2CA H -0.7536 0.8969 0.2556 0.070 Uiso 1 1 calc R A . C3C C -0.6449(4) 0.8918(2) 0.3024(3) 0.0549(18) Uani 1 1 d D A . H3CA H -0.6396 0.9293 0.3138 0.066 Uiso 1 1 calc R . . C4C C -0.5834(3) 0.8547(2) 0.3201(3) 0.0414(15) Uani 1 1 d . . . C5C C -0.5943(3) 0.7989(2) 0.3036(3) 0.0367(14) Uani 1 1 d U A . C6C C -0.5374(3) 0.7590(2) 0.3220(2) 0.0365(14) Uani 1 1 d . . . C7C C -0.4674(3) 0.7773(2) 0.3574(3) 0.0424(16) Uani 1 1 d . A . H7CA H -0.4273 0.7519 0.3708 0.051 Uiso 1 1 calc R . . C8C C -0.4560(3) 0.8326(2) 0.3730(3) 0.0450(16) Uani 1 1 d . . . H8CA H -0.4080 0.8440 0.3963 0.054 Uiso 1 1 calc R A . C9C C -0.5124(4) 0.8705(2) 0.3555(3) 0.0476(17) Uani 1 1 d . A . H9CA H -0.5035 0.9076 0.3673 0.057 Uiso 1 1 calc R . . O1D O -0.8014(2) 0.71038(15) 0.26046(19) 0.0470(11) Uani 1 1 d . . . N1D N -0.7261(3) 0.68587(17) 0.3880(2) 0.0408(12) Uani 1 1 d . . . C1D C -0.6931(4) 0.6716(2) 0.4500(3) 0.0578(19) Uani 1 1 d . A . H1DA H -0.6418 0.6561 0.4491 0.069 Uiso 1 1 calc R . . C2D C -0.7282(4) 0.6775(3) 0.5188(3) 0.081(2) Uani 1 1 d . . . H2DA H -0.7022 0.6655 0.5626 0.097 Uiso 1 1 calc R A . C3D C -0.8001(4) 0.7011(3) 0.5199(3) 0.071(2) Uani 1 1 d . A . H3DA H -0.8238 0.7067 0.5660 0.085 Uiso 1 1 calc R . . C4D C -0.8405(4) 0.7172(3) 0.4576(3) 0.0585(19) Uani 1 1 d . . . C5D C -0.8005(3) 0.7086(2) 0.3893(3) 0.0476(16) Uani 1 1 d . A . C6D C -0.8379(3) 0.7226(2) 0.3213(3) 0.0432(16) Uani 1 1 d . A . C7D C -0.9093(4) 0.7485(3) 0.3226(4) 0.067(2) Uani 1 1 d . . . H7DA H -0.9338 0.7598 0.2777 0.081 Uiso 1 1 calc R A . C8D C -0.9472(4) 0.7587(3) 0.3881(4) 0.076(2) Uani 1 1 d . A . H8DA H -0.9966 0.7770 0.3865 0.091 Uiso 1 1 calc R . . C9D C -0.9164(4) 0.7435(3) 0.4529(4) 0.067(2) Uani 1 1 d . A . H9DA H -0.9446 0.7501 0.4963 0.080 Uiso 1 1 calc R . . O1E O -0.3846(2) 0.65229(15) 0.33941(18) 0.0426(10) Uani 1 1 d . A . N1E N -0.2397(3) 0.67766(18) 0.3845(2) 0.0432(13) Uani 1 1 d . . . C1E C -0.1663(3) 0.6911(2) 0.4065(3) 0.0467(17) Uani 1 1 d . A . H1EA H -0.1284 0.6989 0.3704 0.056 Uiso 1 1 calc R . . C2E C -0.1432(4) 0.6942(2) 0.4808(3) 0.0530(18) Uani 1 1 d . . . H2EA H -0.0906 0.7040 0.4948 0.064 Uiso 1 1 calc R A . C3E C -0.1980(4) 0.6829(2) 0.5332(3) 0.0522(18) Uani 1 1 d . A . H3EA H -0.1828 0.6841 0.5837 0.063 Uiso 1 1 calc R . . C4E C -0.2764(3) 0.6695(2) 0.5127(3) 0.0425(16) Uani 1 1 d . . . C5E C -0.2937(3) 0.6676(2) 0.4368(3) 0.0364(14) Uani 1 1 d . A . C6E C -0.3708(3) 0.6545(2) 0.4112(3) 0.0355(14) Uani 1 1 d . . . C7E C -0.4282(3) 0.6452(2) 0.4619(3) 0.0426(15) Uani 1 1 d . A . H7EA H -0.4806 0.6368 0.4457 0.051 Uiso 1 1 calc R . . C8E C -0.4100(4) 0.6482(2) 0.5365(3) 0.0481(17) Uani 1 1 d . . . H8EA H -0.4507 0.6425 0.5705 0.058 Uiso 1 1 calc R A . C9E C -0.3362(4) 0.6588(2) 0.5620(3) 0.0495(17) Uani 1 1 d . A . H9EA H -0.3249 0.6591 0.6133 0.059 Uiso 1 1 calc R . . O1F O -0.3719(2) 0.60128(15) 0.1989(2) 0.0515(11) Uani 1 1 d . A . N1F N -0.2247(3) 0.5785(2) 0.2478(3) 0.0703(18) Uani 1 1 d U . . C1F C -0.1550(4) 0.5688(3) 0.2740(5) 0.097(3) Uani 1 1 d U A . H1FA H -0.1308 0.5934 0.3079 0.116 Uiso 1 1 calc R . . C2F C -0.1147(5) 0.5222(4) 0.2527(5) 0.112(3) Uani 1 1 d U . . H2FA H -0.0638 0.5149 0.2733 0.134 Uiso 1 1 calc R A . C3F C -0.1473(5) 0.4874(3) 0.2032(5) 0.098(3) Uani 1 1 d U A . H3FA H -0.1186 0.4564 0.1880 0.118 Uiso 1 1 calc R . . C4F C -0.2234(4) 0.4973(3) 0.1744(5) 0.083(3) Uani 1 1 d . . . C5F C -0.2605(4) 0.5440(2) 0.1997(4) 0.0596(19) Uani 1 1 d . A . C6F C -0.3391(4) 0.5571(2) 0.1738(3) 0.0545(18) Uani 1 1 d . . . C7F C -0.3777(4) 0.5243(2) 0.1209(3) 0.064(2) Uani 1 1 d . A . H7FA H -0.4292 0.5328 0.1024 0.077 Uiso 1 1 calc R . . C8F C -0.3359(5) 0.4779(3) 0.0963(4) 0.084(2) Uani 1 1 d U . . H8FA H -0.3600 0.4555 0.0597 0.101 Uiso 1 1 calc R A . C9F C -0.2615(4) 0.4641(3) 0.1236(4) 0.084(2) Uani 1 1 d U A . H9FA H -0.2366 0.4318 0.1074 0.101 Uiso 1 1 calc R . . O1G O -0.4102(2) 0.70142(15) 0.20773(17) 0.0420(10) Uani 1 1 d . A . N1G N -0.2933(3) 0.7694(2) 0.2435(2) 0.0563(15) Uani 1 1 d . . . C1G C -0.2321(4) 0.8030(3) 0.2613(3) 0.068(2) Uani 1 1 d . A . H1GA H -0.1866 0.7888 0.2862 0.081 Uiso 1 1 calc R . . C2G C -0.2350(4) 0.8565(3) 0.2442(3) 0.074(2) Uani 1 1 d . . . H2GA H -0.1912 0.8790 0.2571 0.089 Uiso 1 1 calc R A . C3G C -0.2993(5) 0.8793(3) 0.2089(3) 0.078(2) Uani 1 1 d D A . H3GA H -0.3000 0.9169 0.1973 0.093 Uiso 1 1 calc R . . C4G C -0.3644(4) 0.8459(2) 0.1901(3) 0.0558(19) Uani 1 1 d . . . C5G C -0.3580(4) 0.7909(3) 0.2087(3) 0.0504(17) Uani 1 1 d . A . C6G C -0.4208(3) 0.7531(2) 0.1894(3) 0.0400(15) Uani 1 1 d . . . C7G C -0.4845(3) 0.7739(2) 0.1529(3) 0.0437(16) Uani 1 1 d . A . H7GA H -0.5258 0.7501 0.1372 0.052 Uiso 1 1 calc R . . C8G C -0.4916(4) 0.8294(2) 0.1374(3) 0.0560(19) Uani 1 1 d . . . H8GA H -0.5387 0.8424 0.1141 0.067 Uiso 1 1 calc R A . C9G C -0.4326(5) 0.8655(3) 0.1551(3) 0.074(2) Uani 1 1 d . A . H9GA H -0.4380 0.9030 0.1437 0.089 Uiso 1 1 calc R . . O1H O -0.1623(2) 0.6929(2) 0.2438(2) 0.0721(15) Uani 1 1 d . . . N1H N -0.2494(3) 0.67055(19) 0.1218(2) 0.0497(14) Uani 1 1 d . . . C1H C -0.2898(4) 0.6582(3) 0.0633(3) 0.0549(18) Uani 1 1 d . A . H1HA H -0.3423 0.6454 0.0686 0.066 Uiso 1 1 calc R . . C2H C -0.2609(4) 0.6626(3) -0.0073(3) 0.076(2) Uani 1 1 d . . . H2HA H -0.2919 0.6506 -0.0483 0.092 Uiso 1 1 calc R A . C3H C -0.1888(4) 0.6839(3) -0.0171(4) 0.086(3) Uani 1 1 d . A . H3HA H -0.1696 0.6881 -0.0652 0.103 Uiso 1 1 calc R . . C4H C -0.1423(4) 0.6998(3) 0.0434(4) 0.080(2) Uani 1 1 d . . . C5H C -0.1748(4) 0.6918(3) 0.1141(3) 0.066(2) Uani 1 1 d . A . C6H C -0.1324(4) 0.7056(3) 0.1789(4) 0.082(2) Uani 1 1 d . A . C7H C -0.0591(4) 0.7285(3) 0.1722(5) 0.097(3) Uani 1 1 d U . . H7HA H -0.0293 0.7381 0.2150 0.117 Uiso 1 1 calc R A . C8H C -0.0277(5) 0.7380(4) 0.1033(5) 0.120(4) Uani 1 1 d . A . H8HA H 0.0233 0.7539 0.1008 0.144 Uiso 1 1 calc R . . C9H C -0.0666(4) 0.7255(4) 0.0405(5) 0.104(3) Uani 1 1 d . A . H9HA H -0.0442 0.7337 -0.0054 0.124 Uiso 1 1 calc R . . O1I O -0.5311(4) 0.55122(15) 0.1947(4) 0.047(2) Uani 0.536(3) 1 d PD A 1 N1I N -0.4389(2) 0.53078(13) 0.3125(2) 0.055(3) Uani 0.536(3) 1 d PG A 1 C1I C -0.3904(3) 0.51988(17) 0.3734(2) 0.063(4) Uani 0.536(3) 1 d PG A 1 H1IA H -0.3650 0.5488 0.3991 0.076 Uiso 0.536(3) 1 calc PR A 1 C2I C -0.3792(3) 0.46662(19) 0.3968(3) 0.063(4) Uani 0.536(3) 1 d PGD A 1 H2IA H -0.3461 0.4592 0.4384 0.075 Uiso 0.536(3) 1 calc PR A 1 C3I C -0.4165(3) 0.42427(16) 0.3592(3) 0.050(3) Uani 0.536(3) 1 d PG A 1 H3IA H -0.4088 0.3879 0.3751 0.060 Uiso 0.536(3) 1 calc PR A 1 C4I C -0.4649(3) 0.43517(13) 0.2983(2) 0.049(3) Uani 0.536(3) 1 d PGU A 1 C5I C -0.4761(2) 0.48842(13) 0.2750(2) 0.038(3) Uani 0.536(3) 1 d PGU A 1 C6I C -0.5246(3) 0.49932(16) 0.2141(2) 0.039(3) Uani 0.536(3) 1 d PGDU A 1 C7I C -0.5619(3) 0.45697(19) 0.1765(3) 0.068(4) Uani 0.536(3) 1 d PG A 1 H7IA H -0.5950 0.4644 0.1349 0.081 Uiso 0.536(3) 1 calc PR A 1 C8I C -0.5506(3) 0.40371(18) 0.1998(3) 0.061(4) Uani 0.536(3) 1 d PG A 1 H8IA H -0.5761 0.3748 0.1742 0.073 Uiso 0.536(3) 1 calc PR A 1 C9I C -0.5022(3) 0.39281(14) 0.2607(3) 0.050(3) Uani 0.536(3) 1 d PGU A 1 H9IA H -0.4945 0.3564 0.2767 0.060 Uiso 0.536(3) 1 calc PR A 1 O1J O -0.4494(4) 0.55257(16) 0.3282(4) 0.037(2) Uani 0.464(3) 1 d PDU A 2 N1J N -0.5460(3) 0.53442(16) 0.2127(3) 0.042(3) Uani 0.464(3) 1 d PGU A 2 C1J C -0.5973(3) 0.5248(2) 0.1534(3) 0.064(4) Uani 0.464(3) 1 d PG A 2 H1JA H -0.6198 0.5544 0.1269 0.077 Uiso 0.464(3) 1 calc PR A 2 C2J C -0.6158(4) 0.4718(2) 0.1330(3) 0.078(4) Uani 0.464(3) 1 d PGU A 2 H2JA H -0.6509 0.4652 0.0926 0.094 Uiso 0.464(3) 1 calc PR A 2 C3J C -0.5829(4) 0.42843(19) 0.1719(3) 0.068(4) Uani 0.464(3) 1 d PGU A 2 H3JA H -0.5955 0.3922 0.1580 0.082 Uiso 0.464(3) 1 calc PR A 2 C4J C -0.5315(3) 0.43806(15) 0.2311(3) 0.048(3) Uani 0.464(3) 1 d PGU A 2 C5J C -0.5130(3) 0.49105(15) 0.2515(3) 0.034(3) Uani 0.464(3) 1 d PGU A 2 C6J C -0.4616(3) 0.50068(18) 0.3107(3) 0.048(4) Uani 0.464(3) 1 d PGDU A 2 C7J C -0.4287(4) 0.4573(2) 0.3496(4) 0.063(4) Uani 0.464(3) 1 d PG A 2 H7JA H -0.3936 0.4639 0.3901 0.075 Uiso 0.464(3) 1 calc PR A 2 C8J C -0.4472(4) 0.4043(2) 0.3292(4) 0.056(4) Uani 0.464(3) 1 d PGU A 2 H8JA H -0.4247 0.3747 0.3558 0.067 Uiso 0.464(3) 1 calc PR A 2 C9J C -0.4986(4) 0.39470(15) 0.2700(4) 0.095(5) Uani 0.464(3) 1 d PGU A 2 H9JA H -0.5112 0.3585 0.2560 0.114 Uiso 0.464(3) 1 calc PR A 2 O1S O -0.0159(3) 0.5648(3) 0.4107(3) 0.124(4) Uani 0.50 1 d PDU . . O2S O -0.1849(2) 0.4962(4) 0.4036(5) 0.391(7) Uani 0.50 1 d PDU . . C1S C 0.0421(5) 0.6066(3) 0.4101(8) 0.079(4) Uani 0.50 1 d PDU . . H1SA H 0.0372 0.6270 0.3640 0.119 Uiso 0.50 1 calc PR . . H1SB H 0.0949 0.5903 0.4143 0.119 Uiso 0.50 1 calc PR . . H1SC H 0.0343 0.6312 0.4514 0.119 Uiso 0.50 1 calc PR . . C2S C -0.0607(3) 0.5548(3) 0.4744(3) 0.132(6) Uani 0.50 1 d PDU . . H2SA H -0.0858 0.5888 0.4910 0.159 Uiso 0.50 1 calc PR . . H2SB H -0.0260 0.5408 0.5146 0.159 Uiso 0.50 1 calc PR . . C3S C -0.1229(5) 0.5131(4) 0.4533(7) 0.189 Uani 0.50 1 d PDU . . H3SA H -0.0898 0.4800 0.4532 0.227 Uiso 0.50 1 calc PR . . H3SB H -0.1511 0.5110 0.5000 0.227 Uiso 0.50 1 calc PR . . C4S C -0.2629(3) 0.5188(4) 0.4020(8) 0.079 Uani 0.50 1 d PDU . . H4SA H -0.2600 0.5577 0.3911 0.118 Uiso 0.50 1 calc PR . . H4SB H -0.2868 0.5136 0.4498 0.118 Uiso 0.50 1 calc PR . . H4SC H -0.2952 0.5006 0.3640 0.118 Uiso 0.50 1 calc PR . . O3S O -0.7018(3) -0.0047(4) 0.3968(3) 0.206(6) Uani 0.50 1 d PDU . . O4S O -0.5369(3) 0.0490(3) 0.4076(3) 0.119(4) Uani 0.50 1 d PDU . . C5S C -0.7726(4) 0.0260(5) 0.4039(9) 0.110(5) Uani 0.50 1 d PDU . . H5SA H -0.7970 0.0320 0.3552 0.165 Uiso 0.50 1 calc PR . . H5SB H -0.7601 0.0611 0.4267 0.165 Uiso 0.50 1 calc PR . . H5SC H -0.8093 0.0061 0.4345 0.165 Uiso 0.50 1 calc PR . . C6S C -0.6491(3) -0.0005(3) 0.4590(4) 0.114(5) Uani 0.50 1 d PDU . . H6SA H -0.6188 -0.0349 0.4619 0.137 Uiso 0.50 1 calc PR . . H6SB H -0.6822 0.0007 0.5029 0.137 Uiso 0.50 1 calc PR . . C7S C -0.5903(4) 0.0451(3) 0.4665(4) 0.098(5) Uani 0.50 1 d PDU . . H7SA H -0.6195 0.0798 0.4701 0.117 Uiso 0.50 1 calc PR . . H7SB H -0.5594 0.0402 0.5128 0.117 Uiso 0.50 1 calc PR . . C8S C -0.4814(5) 0.0909(4) 0.3913(9) 0.104 Uani 0.50 1 d PD . . H8SA H -0.5092 0.1255 0.3854 0.156 Uiso 0.50 1 calc PR . . H8SB H -0.4547 0.0819 0.3459 0.156 Uiso 0.50 1 calc PR . . H8SC H -0.4422 0.0938 0.4316 0.156 Uiso 0.50 1 calc PR . . 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 Y1 0.0413(3) 0.0344(3) 0.0377(3) -0.0004(2) 0.0071(2) -0.0014(2) Y2 0.0417(3) 0.0393(3) 0.0257(3) -0.0008(2) 0.0101(2) 0.0017(2) Y3 0.0463(3) 0.0711(4) 0.0334(3) -0.0117(3) 0.0157(3) -0.0131(3) O1A 0.044(2) 0.037(2) 0.037(2) 0.0046(16) 0.0125(17) 0.0048(16) N1A 0.067(3) 0.050(3) 0.033(3) -0.004(2) 0.018(2) -0.010(2) C1A 0.061(4) 0.064(4) 0.043(3) -0.012(3) -0.008(3) -0.012(3) C2A 0.086(5) 0.070(4) 0.066(4) -0.010(4) 0.013(4) -0.035(4) C3A 0.098(5) 0.048(4) 0.074(4) -0.003(3) 0.035(4) -0.032(4) C4A 0.075(4) 0.034(3) 0.058(4) 0.001(3) 0.029(3) -0.017(3) C5A 0.056(4) 0.044(3) 0.036(3) -0.007(3) 0.012(3) 0.007(3) C6A 0.061(4) 0.034(3) 0.040(3) -0.001(3) 0.023(3) 0.001(3) C7A 0.080(4) 0.051(4) 0.030(3) 0.003(3) 0.016(3) 0.003(3) C8A 0.096(5) 0.034(3) 0.058(4) 0.015(3) 0.031(4) 0.010(3) C9A 0.086(5) 0.037(3) 0.073(4) 0.007(3) 0.030(4) -0.009(3) O1B 0.039(2) 0.049(2) 0.0258(18) -0.0038(16) 0.0117(16) -0.0006(17) N1B 0.049(3) 0.035(2) 0.030(2) -0.0026(19) 0.007(2) 0.002(2) C1B 0.050(3) 0.043(3) 0.037(3) 0.004(3) 0.002(3) 0.003(3) C2B 0.054(4) 0.055(4) 0.035(3) -0.006(3) 0.003(3) 0.001(3) C3B 0.064(4) 0.046(3) 0.023(3) 0.002(2) -0.008(3) -0.006(3) C4B 0.051(3) 0.040(3) 0.022(3) 0.000(2) 0.005(2) -0.010(3) C5B 0.045(3) 0.028(3) 0.027(3) -0.003(2) 0.007(2) -0.009(2) C6B 0.046(3) 0.031(3) 0.022(3) -0.006(2) 0.006(2) -0.004(2) C7B 0.048(3) 0.045(3) 0.031(3) -0.006(2) 0.010(3) -0.001(3) C8B 0.054(3) 0.065(4) 0.034(3) -0.018(3) 0.019(3) -0.015(3) C9B 0.062(4) 0.048(3) 0.031(3) -0.004(3) 0.007(3) -0.014(3) O1C 0.043(2) 0.0318(19) 0.0305(19) 0.0013(15) 0.0009(16) -0.0014(16) N1C 0.057(3) 0.041(3) 0.026(2) 0.003(2) 0.014(2) 0.009(2) C1C 0.055(4) 0.053(4) 0.036(3) 0.006(3) 0.007(3) 0.006(3) C2C 0.077(4) 0.050(4) 0.049(4) 0.019(3) 0.014(3) 0.025(3) C3C 0.077(4) 0.049(4) 0.039(3) 0.007(3) 0.005(3) 0.006(3) C4C 0.068(4) 0.034(3) 0.022(3) 0.003(2) 0.006(3) 0.000(3) C5C 0.046(3) 0.040(3) 0.025(3) 0.003(2) 0.009(2) 0.000(3) C6C 0.064(3) 0.031(3) 0.015(2) 0.006(2) 0.017(2) -0.001(3) C7C 0.056(4) 0.047(3) 0.025(3) -0.001(2) 0.003(3) -0.001(3) C8C 0.058(4) 0.040(3) 0.037(3) 0.000(3) -0.002(3) -0.001(3) C9C 0.074(4) 0.036(3) 0.033(3) 0.001(3) 0.005(3) -0.008(3) O1D 0.048(2) 0.060(2) 0.033(2) -0.0073(18) 0.0099(18) 0.0007(19) N1D 0.048(3) 0.046(3) 0.030(2) 0.006(2) 0.014(2) 0.005(2) C1D 0.075(4) 0.073(4) 0.025(3) 0.005(3) 0.002(3) 0.030(3) C2D 0.108(6) 0.100(6) 0.036(4) 0.006(4) 0.021(4) 0.025(5) C3D 0.081(5) 0.097(5) 0.037(3) 0.007(3) 0.027(3) 0.016(4) C4D 0.062(4) 0.062(4) 0.053(4) -0.009(3) 0.026(3) 0.006(3) C5D 0.054(3) 0.051(4) 0.039(3) -0.005(3) 0.021(3) -0.002(3) C6D 0.042(3) 0.054(4) 0.035(3) -0.009(3) 0.006(3) -0.004(3) C7D 0.047(4) 0.086(5) 0.069(4) -0.014(4) 0.010(3) 0.014(3) C8D 0.052(4) 0.112(6) 0.067(4) -0.018(4) 0.026(4) 0.012(4) C9D 0.061(4) 0.078(5) 0.063(4) 0.001(3) 0.044(3) 0.014(3) O1E 0.038(2) 0.063(2) 0.0279(19) -0.0009(18) 0.0111(17) -0.0019(18) N1E 0.041(3) 0.051(3) 0.037(3) -0.003(2) 0.005(2) 0.000(2) C1E 0.044(3) 0.052(4) 0.043(3) -0.002(3) 0.004(3) -0.003(3) C2E 0.051(4) 0.062(4) 0.044(3) -0.008(3) -0.014(3) 0.006(3) C3E 0.078(4) 0.039(3) 0.040(3) -0.007(3) 0.006(3) 0.010(3) C4E 0.060(4) 0.033(3) 0.034(3) 0.001(2) 0.004(3) 0.005(3) C5E 0.043(3) 0.036(3) 0.031(3) -0.002(2) 0.007(3) 0.005(2) C6E 0.048(3) 0.030(3) 0.029(3) 0.000(2) 0.010(3) -0.003(2) C7E 0.043(3) 0.040(3) 0.045(3) 0.007(3) 0.012(3) 0.005(3) C8E 0.068(4) 0.049(3) 0.028(3) 0.002(3) 0.019(3) -0.004(3) C9E 0.075(4) 0.050(4) 0.024(3) 0.001(3) 0.009(3) -0.007(3) O1F 0.060(2) 0.051(2) 0.045(2) -0.0088(19) 0.024(2) -0.001(2) N1F 0.042(3) 0.070(4) 0.100(4) 0.010(3) 0.014(3) -0.002(3) C1F 0.053(4) 0.073(5) 0.166(8) -0.016(5) 0.011(5) 0.007(4) C2F 0.079(5) 0.119(6) 0.138(6) -0.008(5) 0.022(4) 0.002(4) C3F 0.096(5) 0.079(5) 0.121(5) -0.008(4) 0.023(4) 0.010(4) C4F 0.072(5) 0.062(5) 0.116(6) 0.004(4) 0.034(5) -0.008(4) C5F 0.061(4) 0.040(3) 0.079(4) 0.006(3) 0.033(3) 0.005(3) C6F 0.080(4) 0.038(3) 0.047(3) 0.000(3) 0.038(3) -0.014(3) C7F 0.093(5) 0.042(4) 0.061(4) -0.010(3) 0.038(4) -0.009(3) C8F 0.107(5) 0.069(4) 0.079(4) -0.012(4) 0.037(4) -0.016(4) C9F 0.091(4) 0.066(4) 0.098(5) -0.013(4) 0.046(4) 0.001(4) O1G 0.052(2) 0.054(2) 0.0209(18) -0.0048(16) 0.0084(17) -0.0145(18) N1G 0.068(3) 0.074(3) 0.028(2) -0.014(2) 0.015(2) -0.033(3) C1G 0.084(5) 0.088(5) 0.032(3) -0.020(3) 0.019(3) -0.040(4) C2G 0.103(5) 0.077(4) 0.043(4) -0.008(3) 0.006(4) -0.055(4) C3G 0.130(6) 0.065(4) 0.038(4) 0.002(3) 0.005(4) -0.047(4) C4G 0.099(5) 0.040(3) 0.029(3) 0.005(3) 0.007(3) -0.028(3) C5G 0.058(4) 0.072(4) 0.022(3) -0.001(3) 0.009(3) -0.018(3) C6G 0.059(4) 0.045(3) 0.017(3) 0.004(2) 0.006(3) -0.011(3) C7G 0.063(4) 0.042(3) 0.027(3) -0.001(3) 0.006(3) -0.013(3) C8G 0.089(5) 0.053(4) 0.026(3) 0.011(3) 0.002(3) -0.011(3) C9G 0.142(6) 0.045(4) 0.036(3) 0.007(3) 0.013(4) -0.020(4) O1H 0.047(2) 0.135(4) 0.035(2) -0.019(2) 0.013(2) -0.027(3) N1H 0.050(3) 0.061(3) 0.039(3) -0.015(2) 0.015(2) -0.017(2) C1H 0.050(4) 0.073(4) 0.042(3) -0.020(3) 0.012(3) -0.010(3) C2H 0.079(5) 0.110(6) 0.041(4) -0.026(4) 0.019(4) -0.014(4) C3H 0.090(5) 0.132(7) 0.036(4) -0.011(4) 0.023(4) 0.000(5) C4H 0.058(4) 0.116(6) 0.067(4) 0.000(4) 0.042(3) -0.004(4) C5H 0.055(4) 0.106(5) 0.039(3) -0.012(4) 0.022(3) -0.015(4) C6H 0.054(4) 0.144(7) 0.050(4) -0.012(4) 0.027(3) -0.037(4) C7H 0.079(4) 0.128(5) 0.085(5) -0.001(4) 0.007(4) -0.033(4) C8H 0.070(5) 0.208(10) 0.085(6) 0.017(6) 0.038(4) -0.038(6) C9H 0.064(5) 0.166(8) 0.083(5) 0.013(6) 0.039(4) 0.001(5) O1I 0.048(4) 0.048(4) 0.047(4) 0.001(4) 0.016(4) -0.008(4) N1I 0.049(5) 0.053(6) 0.065(6) -0.009(5) 0.038(5) 0.013(5) C1I 0.076(9) 0.056(8) 0.058(8) -0.011(6) 0.004(7) 0.008(7) C2I 0.104(10) 0.060(7) 0.025(6) 0.015(5) 0.011(6) -0.002(7) C3I 0.061(7) 0.032(6) 0.059(7) 0.007(5) 0.017(6) -0.005(5) C4I 0.045(6) 0.052(5) 0.051(7) 0.005(5) 0.026(5) -0.002(5) C5I 0.021(5) 0.055(5) 0.037(6) 0.020(5) 0.007(5) 0.006(5) C6I 0.043(5) 0.046(5) 0.027(4) -0.004(4) 0.009(4) 0.000(4) C7I 0.074(8) 0.050(7) 0.080(9) -0.007(7) 0.035(7) 0.003(6) C8I 0.071(7) 0.059(8) 0.054(7) -0.008(6) 0.037(6) -0.001(6) C9I 0.053(5) 0.042(5) 0.057(5) -0.002(4) 0.030(5) -0.003(4) O1J 0.031(4) 0.036(4) 0.043(4) 0.002(3) 0.011(3) 0.010(3) N1J 0.040(5) 0.036(5) 0.051(5) -0.005(4) 0.025(4) -0.010(4) C1J 0.061(9) 0.035(7) 0.098(11) -0.012(7) 0.025(8) -0.007(7) C2J 0.081(7) 0.075(7) 0.079(7) -0.005(6) 0.008(6) -0.005(6) C3J 0.072(7) 0.057(7) 0.077(7) -0.008(6) 0.028(6) -0.001(6) C4J 0.053(6) 0.044(6) 0.049(6) 0.003(5) 0.026(5) 0.002(5) C5J 0.033(5) 0.037(5) 0.032(5) -0.008(4) 0.009(4) 0.005(4) C6J 0.049(6) 0.045(6) 0.051(6) 0.008(5) 0.011(5) 0.013(5) C7J 0.081(10) 0.030(7) 0.080(10) 0.021(7) 0.038(8) 0.002(7) C8J 0.051(6) 0.049(6) 0.069(6) 0.011(5) 0.020(5) -0.002(5) C9J 0.094(8) 0.093(8) 0.099(8) 0.005(6) 0.024(6) -0.001(6) O1S 0.103(6) 0.128(6) 0.142(7) -0.054(5) 0.042(5) -0.029(5) O2S 0.384(10) 0.393(10) 0.396(10) 0.003(7) 0.019(7) 0.004(7) C1S 0.071(6) 0.060(6) 0.106(7) -0.032(5) 0.009(6) -0.008(5) C2S 0.153(8) 0.115(8) 0.128(8) 0.003(6) -0.017(7) 0.018(6) C3S 0.199 0.179 0.187 -0.001 -0.011 -0.001 C4S 0.071 0.062 0.103 -0.034 0.007 -0.012 O3S 0.215(8) 0.202(8) 0.203(8) 0.004(7) 0.021(7) 0.012(7) O4S 0.120(6) 0.126(7) 0.112(6) -0.018(5) 0.002(5) -0.012(5) C5S 0.111(8) 0.123(8) 0.097(7) 0.013(6) 0.007(6) 0.009(6) C6S 0.104(8) 0.132(8) 0.107(8) -0.016(6) 0.007(6) 0.012(6) C7S 0.105(7) 0.100(7) 0.087(7) -0.008(6) -0.018(6) 0.033(6) C8S 0.122 0.097 0.094 -0.003 0.017 0.003 _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 Y1 O1J 2.271(6) . ? Y1 O1B 2.300(3) . ? Y1 O1I 2.301(5) . ? Y1 O1E 2.316(3) . ? Y1 O1F 2.330(4) . ? Y1 O1A 2.336(3) . ? Y1 O1G 2.465(3) . ? Y1 O1C 2.474(3) . ? Y1 N1J 2.601(4) . ? Y1 N1I 2.644(4) . ? Y1 Y3 3.4957(9) . ? Y1 Y2 3.4994(8) . ? Y2 O1D 2.240(4) . ? Y2 O1B 2.322(3) . ? Y2 O1C 2.342(3) . ? Y2 O1A 2.350(3) . ? Y2 N1D 2.493(4) . ? Y2 N1C 2.502(4) . ? Y2 N1A 2.504(5) . ? Y2 N1B 2.555(4) . ? Y3 O1H 2.247(4) . ? Y3 O1G 2.320(4) . ? Y3 O1E 2.331(3) . ? Y3 O1F 2.359(4) . ? Y3 N1F 2.481(5) . ? Y3 N1G 2.484(5) . ? Y3 N1H 2.491(4) . ? Y3 N1E 2.549(4) . ? O1A C6A 1.330(6) . ? N1A C1A 1.326(7) . ? N1A C5A 1.354(7) . ? C1A C2A 1.385(9) . ? C2A C3A 1.337(9) . ? C3A C4A 1.397(9) . ? C4A C9A 1.404(9) . ? C4A C5A 1.420(8) . ? C5A C6A 1.435(8) . ? C6A C7A 1.387(8) . ? C7A C8A 1.390(8) . ? C8A C9A 1.332(9) . ? O1B C6B 1.334(5) . ? N1B C1B 1.330(7) . ? N1B C5B 1.368(6) . ? C1B C2B 1.401(7) . ? C2B C3B 1.334(7) . ? C3B C4B 1.433(7) . ? C4B C9B 1.412(7) . ? C4B C5B 1.423(7) . ? C5B C6B 1.411(7) . ? C6B C7B 1.360(7) . ? C7B C8B 1.410(7) . ? C8B C9B 1.336(8) . ? O1C C6C 1.319(6) . ? N1C C1C 1.345(7) . ? N1C C5C 1.368(7) . ? C1C C2C 1.402(8) . ? C2C C3C 1.364(8) . ? C3C C4C 1.415(8) . ? C4C C9C 1.405(8) . ? C4C C5C 1.419(7) . ? C5C C6C 1.411(7) . ? C6C C7C 1.410(7) . ? C7C C8C 1.403(7) . ? C8C C9C 1.367(8) . ? O1D C6D 1.319(6) . ? N1D C1D 1.297(7) . ? N1D C5D 1.380(7) . ? C1D C2D 1.411(8) . ? C2D C3D 1.350(9) . ? C3D C4D 1.372(9) . ? C4D C9D 1.439(8) . ? C4D C5D 1.450(8) . ? C5D C6D 1.421(7) . ? C6D C7D 1.368(8) . ? C7D C8D 1.394(9) . ? C8D C9D 1.333(9) . ? O1E C6E 1.326(6) . ? N1E C1E 1.338(7) . ? N1E C5E 1.361(6) . ? C1E C2E 1.403(8) . ? C2E C3E 1.380(8) . ? C3E C4E 1.410(8) . ? C4E C9E 1.399(8) . ? C4E C5E 1.408(7) . ? C5E C6E 1.414(7) . ? C6E C7E 1.378(7) . ? C7E C8E 1.390(7) . ? C8E C9E 1.348(8) . ? O1F C6F 1.311(7) . ? N1F C1F 1.285(9) . ? N1F C5F 1.353(8) . ? C1F C2F 1.394(11) . ? C2F C3F 1.353(11) . ? C3F C4F 1.399(10) . ? C4F C9F 1.384(10) . ? C4F C5F 1.395(9) . ? C5F C6F 1.438(9) . ? C6F C7F 1.405(8) . ? C7F C8F 1.423(9) . ? C8F C9F 1.386(10) . ? O1G C6G 1.326(6) . ? N1G C5G 1.359(7) . ? N1G C1G 1.360(8) . ? C1G C2G 1.354(9) . ? C2G C3G 1.370(10) . ? C3G C4G 1.411(9) . ? C4G C9G 1.391(9) . ? C4G C5G 1.400(8) . ? C5G C6G 1.450(8) . ? C6G C7G 1.354(7) . ? C7G C8G 1.399(8) . ? C8G C9G 1.370(9) . ? O1H C6H 1.338(7) . ? N1H C1H 1.289(7) . ? N1H C5H 1.378(8) . ? C1H C2H 1.395(8) . ? C2H C3H 1.344(10) . ? C3H C4H 1.397(10) . ? C4H C5H 1.429(9) . ? C4H C9H 1.432(10) . ? C5H C6H 1.408(9) . ? C6H C7H 1.371(9) . ? C7H C8H 1.398(11) . ? C8H C9H 1.342(11) . ? O1I C6I 1.329(4) . ? N1I C1I 1.3900 . ? N1I C5I 1.3900 . ? C1I C2I 1.3900 . ? C2I C3I 1.3900 . ? C3I C4I 1.3900 . ? C4I C5I 1.3900 . ? C4I C9I 1.3900 . ? C5I C6I 1.3900 . ? C6I C7I 1.3900 . ? C7I C8I 1.3900 . ? C8I C9I 1.3900 . ? O1J C6J 1.331(4) . ? N1J C1J 1.3900 . ? N1J C5J 1.3900 . ? C1J C2J 1.3900 . ? C2J C3J 1.3900 . ? C3J C4J 1.3900 . ? C4J C5J 1.3900 . ? C4J C9J 1.3900 . ? C5J C6J 1.3900 . ? C6J C7J 1.3900 . ? C7J C8J 1.3900 . ? C8J C9J 1.3900 . ? O1S C1S 1.423(5) . ? O1S C2S 1.426(5) . ? O2S C3S 1.431(5) . ? O2S C4S 1.432(5) . ? C2S C3S 1.513(5) . ? O3S C5S 1.427(5) . ? O3S C6S 1.429(5) . ? O4S C7S 1.427(5) . ? O4S C8S 1.431(5) . ? C6S C7S 1.505(5) . ? 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 O1J Y1 O1B 142.10(18) . . ? O1J Y1 O1I 74.6(2) . . ? O1B Y1 O1I 72.52(17) . . ? O1J Y1 O1E 71.93(18) . . ? O1B Y1 O1E 144.98(13) . . ? O1I Y1 O1E 141.16(18) . . ? O1J Y1 O1F 80.8(2) . . ? O1B Y1 O1F 110.73(12) . . ? O1I Y1 O1F 79.60(19) . . ? O1E Y1 O1F 76.24(12) . . ? O1J Y1 O1A 80.7(2) . . ? O1B Y1 O1A 76.04(12) . . ? O1I Y1 O1A 80.82(19) . . ? O1E Y1 O1A 112.04(12) . . ? O1F Y1 O1A 156.01(13) . . ? O1J Y1 O1G 132.4(2) . . ? O1B Y1 O1G 82.90(12) . . ? O1I Y1 O1G 125.12(17) . . ? O1E Y1 O1G 69.10(12) . . ? O1F Y1 O1G 64.33(12) . . ? O1A Y1 O1G 139.44(12) . . ? O1J Y1 O1C 125.29(19) . . ? O1B Y1 O1C 69.07(11) . . ? O1I Y1 O1C 132.67(18) . . ? O1E Y1 O1C 83.72(12) . . ? O1F Y1 O1C 139.90(12) . . ? O1A Y1 O1C 64.05(11) . . ? O1G Y1 O1C 76.19(11) . . ? O1J Y1 N1J 66.1(2) . . ? O1B Y1 N1J 78.32(14) . . ? O1I Y1 N1J 11.86(19) . . ? O1E Y1 N1J 136.65(14) . . ? O1F Y1 N1J 86.74(14) . . ? O1A Y1 N1J 71.81(14) . . ? O1G Y1 N1J 136.92(13) . . ? O1C Y1 N1J 129.76(13) . . ? O1J Y1 N1I 12.05(18) . . ? O1B Y1 N1I 136.06(12) . . ? O1I Y1 N1I 64.94(17) . . ? O1E Y1 N1I 78.95(13) . . ? O1F Y1 N1I 72.55(13) . . ? O1A Y1 N1I 86.64(12) . . ? O1G Y1 N1I 130.83(12) . . ? O1C Y1 N1I 137.00(11) . . ? N1J Y1 N1I 57.86(14) . . ? O1J Y1 Y3 90.93(18) . . ? O1B Y1 Y3 122.35(8) . . ? O1I Y1 Y3 121.68(17) . . ? O1E Y1 Y3 41.37(8) . . ? O1F Y1 Y3 42.12(9) . . ? O1A Y1 Y3 153.11(9) . . ? O1G Y1 Y3 41.47(8) . . ? O1C Y1 Y3 102.08(8) . . ? N1J Y1 Y3 127.80(11) . . ? N1I Y1 Y3 90.25(9) . . ? O1J Y1 Y2 122.49(19) . . ? O1B Y1 Y2 41.04(8) . . ? O1I Y1 Y2 90.74(16) . . ? O1E Y1 Y2 123.84(9) . . ? O1F Y1 Y2 151.61(10) . . ? O1A Y1 Y2 41.83(8) . . ? O1G Y1 Y2 101.79(9) . . ? O1C Y1 Y2 41.92(8) . . ? N1J Y1 Y2 88.79(11) . . ? N1I Y1 Y2 127.18(9) . . ? Y3 Y1 Y2 139.87(2) . . ? O1D Y2 O1B 139.00(12) . . ? O1D Y2 O1C 137.86(12) . . ? O1B Y2 O1C 71.04(11) . . ? O1D Y2 O1A 136.67(12) . . ? O1B Y2 O1A 75.35(12) . . ? O1C Y2 O1A 65.96(11) . . ? O1D Y2 N1D 69.12(13) . . ? O1B Y2 N1D 151.63(13) . . ? O1C Y2 N1D 88.56(13) . . ? O1A Y2 N1D 78.42(13) . . ? O1D Y2 N1C 75.93(14) . . ? O1B Y2 N1C 103.67(13) . . ? O1C Y2 N1C 66.60(13) . . ? O1A Y2 N1C 129.82(13) . . ? N1D Y2 N1C 85.01(13) . . ? O1D Y2 N1A 79.33(15) . . ? O1B Y2 N1A 98.94(13) . . ? O1C Y2 N1A 133.34(13) . . ? O1A Y2 N1A 67.42(14) . . ? N1D Y2 N1A 80.56(14) . . ? N1C Y2 N1A 154.51(15) . . ? O1D Y2 N1B 73.51(13) . . ? O1B Y2 N1B 65.52(12) . . ? O1C Y2 N1B 125.23(13) . . ? O1A Y2 N1B 128.11(12) . . ? N1D Y2 N1B 141.97(14) . . ? N1C Y2 N1B 92.78(13) . . ? N1A Y2 N1B 85.95(14) . . ? O1D Y2 Y1 177.03(10) . . ? O1B Y2 Y1 40.55(8) . . ? O1C Y2 Y1 44.91(8) . . ? O1A Y2 Y1 41.55(8) . . ? N1D Y2 Y1 111.15(10) . . ? N1C Y2 Y1 107.02(10) . . ? N1A Y2 Y1 97.77(11) . . ? N1B Y2 Y1 105.80(10) . . ? O1H Y3 O1G 136.25(15) . . ? O1H Y3 O1E 140.69(13) . . ? O1G Y3 O1E 71.41(12) . . ? O1H Y3 O1F 135.75(14) . . ? O1G Y3 O1F 66.19(13) . . ? O1E Y3 O1F 75.40(12) . . ? O1H Y3 N1F 78.92(17) . . ? O1G Y3 N1F 133.35(15) . . ? O1E Y3 N1F 100.42(15) . . ? O1F Y3 N1F 67.32(15) . . ? O1H Y3 N1G 75.75(17) . . ? O1G Y3 N1G 67.15(14) . . ? O1E Y3 N1G 101.54(14) . . ? O1F Y3 N1G 131.50(15) . . ? N1F Y3 N1G 154.38(16) . . ? O1H Y3 N1H 69.10(14) . . ? O1G Y3 N1H 85.53(14) . . ? O1E Y3 N1H 150.18(14) . . ? O1F Y3 N1H 78.12(14) . . ? N1F Y3 N1H 81.56(17) . . ? N1G Y3 N1H 85.91(14) . . ? O1H Y3 N1E 75.27(14) . . ? O1G Y3 N1E 124.57(13) . . ? O1E Y3 N1E 65.43(13) . . ? O1F Y3 N1E 128.90(14) . . ? N1F Y3 N1E 88.33(17) . . ? N1G Y3 N1E 88.91(14) . . ? N1H Y3 N1E 144.19(15) . . ? O1H Y3 Y1 177.22(12) . . ? O1G Y3 Y1 44.72(9) . . ? O1E Y3 Y1 41.06(8) . . ? O1F Y3 Y1 41.48(9) . . ? N1F Y3 Y1 98.80(12) . . ? N1G Y3 Y1 106.41(11) . . ? N1H Y3 Y1 109.11(11) . . ? N1E Y3 Y1 106.35(10) . . ? C6A O1A Y1 134.5(3) . . ? C6A O1A Y2 119.0(3) . . ? Y1 O1A Y2 96.62(12) . . ? C1A N1A C5A 119.0(5) . . ? C1A N1A Y2 125.8(4) . . ? C5A N1A Y2 113.7(4) . . ? N1A C1A C2A 122.2(6) . . ? C3A C2A C1A 119.3(7) . . ? C2A C3A C4A 121.6(6) . . ? C3A C4A C9A 125.2(6) . . ? C3A C4A C5A 116.0(5) . . ? C9A C4A C5A 118.8(6) . . ? N1A C5A C4A 121.8(5) . . ? N1A C5A C6A 117.5(5) . . ? C4A C5A C6A 120.6(5) . . ? O1A C6A C7A 124.1(5) . . ? O1A C6A C5A 118.6(5) . . ? C7A C6A C5A 117.3(5) . . ? C6A C7A C8A 120.1(6) . . ? C9A C8A C7A 123.7(6) . . ? C8A C9A C4A 119.4(6) . . ? C6B O1B Y1 136.3(3) . . ? C6B O1B Y2 124.7(3) . . ? Y1 O1B Y2 98.42(12) . . ? C1B N1B C5B 117.5(4) . . ? C1B N1B Y2 127.2(3) . . ? C5B N1B Y2 115.3(3) . . ? N1B C1B C2B 123.5(5) . . ? C3B C2B C1B 120.0(5) . . ? C2B C3B C4B 120.0(5) . . ? C9B C4B C5B 118.5(5) . . ? C9B C4B C3B 125.0(5) . . ? C5B C4B C3B 116.4(5) . . ? N1B C5B C6B 116.9(4) . . ? N1B C5B C4B 122.6(5) . . ? C6B C5B C4B 120.5(5) . . ? O1B C6B C7B 123.7(5) . . ? O1B C6B C5B 117.5(4) . . ? C7B C6B C5B 118.8(4) . . ? C6B C7B C8B 120.3(5) . . ? C9B C8B C7B 122.5(5) . . ? C8B C9B C4B 119.4(5) . . ? C6C O1C Y2 121.7(3) . . ? C6C O1C Y1 140.2(3) . . ? Y2 O1C Y1 93.17(11) . . ? C1C N1C C5C 119.1(5) . . ? C1C N1C Y2 125.0(4) . . ? C5C N1C Y2 115.4(3) . . ? N1C C1C C2C 122.2(5) . . ? C3C C2C C1C 120.3(6) . . ? C2C C3C C4C 118.7(6) . . ? C9C C4C C3C 122.9(5) . . ? C9C C4C C5C 118.1(5) . . ? C3C C4C C5C 119.0(5) . . ? N1C C5C C6C 116.5(5) . . ? N1C C5C C4C 120.8(5) . . ? C6C C5C C4C 122.7(5) . . ? O1C C6C C7C 124.4(5) . . ? O1C C6C C5C 119.0(5) . . ? C7C C6C C5C 116.5(5) . . ? C8C C7C C6C 120.9(5) . . ? C9C C8C C7C 121.6(5) . . ? C8C C9C C4C 120.2(5) . . ? C6D O1D Y2 122.5(3) . . ? C1D N1D C5D 117.9(5) . . ? C1D N1D Y2 130.5(4) . . ? C5D N1D Y2 111.6(3) . . ? N1D C1D C2D 124.5(6) . . ? C3D C2D C1D 117.4(6) . . ? C2D C3D C4D 122.9(6) . . ? C3D C4D C9D 127.2(6) . . ? C3D C4D C5D 115.9(6) . . ? C9D C4D C5D 116.9(6) . . ? N1D C5D C6D 118.0(5) . . ? N1D C5D C4D 121.5(5) . . ? C6D C5D C4D 120.5(5) . . ? O1D C6D C7D 123.8(5) . . ? O1D C6D C5D 118.1(5) . . ? C7D C6D C5D 118.1(5) . . ? C6D C7D C8D 121.8(6) . . ? C9D C8D C7D 122.1(6) . . ? C8D C9D C4D 120.4(6) . . ? C6E O1E Y1 137.9(3) . . ? C6E O1E Y3 124.2(3) . . ? Y1 O1E Y3 97.57(12) . . ? C1E N1E C5E 118.1(5) . . ? C1E N1E Y3 126.0(4) . . ? C5E N1E Y3 115.9(3) . . ? N1E C1E C2E 122.4(5) . . ? C3E C2E C1E 118.9(6) . . ? C2E C3E C4E 120.6(5) . . ? C9E C4E C5E 119.5(5) . . ? C9E C4E C3E 124.5(5) . . ? C5E C4E C3E 116.0(5) . . ? N1E C5E C4E 123.9(5) . . ? N1E C5E C6E 116.2(4) . . ? C4E C5E C6E 119.8(5) . . ? O1E C6E C7E 123.2(5) . . ? O1E C6E C5E 118.2(4) . . ? C7E C6E C5E 118.6(5) . . ? C6E C7E C8E 120.5(5) . . ? C9E C8E C7E 121.8(5) . . ? C8E C9E C4E 119.7(5) . . ? C6F O1F Y1 138.1(3) . . ? C6F O1F Y3 118.5(4) . . ? Y1 O1F Y3 96.40(13) . . ? C1F N1F C5F 121.0(6) . . ? C1F N1F Y3 124.0(5) . . ? C5F N1F Y3 113.1(4) . . ? N1F C1F C2F 120.1(8) . . ? C3F C2F C1F 120.9(8) . . ? C2F C3F C4F 119.6(8) . . ? C9F C4F C5F 120.2(7) . . ? C9F C4F C3F 123.8(7) . . ? C5F C4F C3F 116.0(7) . . ? N1F C5F C4F 122.3(6) . . ? N1F C5F C6F 117.9(5) . . ? C4F C5F C6F 119.8(6) . . ? O1F C6F C7F 121.5(6) . . ? O1F C6F C5F 117.9(5) . . ? C7F C6F C5F 120.5(6) . . ? C6F C7F C8F 116.7(6) . . ? C9F C8F C7F 122.7(7) . . ? C4F C9F C8F 119.9(7) . . ? C6G O1G Y3 122.2(3) . . ? C6G O1G Y1 138.9(3) . . ? Y3 O1G Y1 93.81(13) . . ? C5G N1G C1G 118.4(5) . . ? C5G N1G Y3 115.9(4) . . ? C1G N1G Y3 125.1(4) . . ? C2G C1G N1G 120.9(6) . . ? C1G C2G C3G 122.0(6) . . ? C2G C3G C4G 118.8(6) . . ? C9G C4G C5G 120.3(6) . . ? C9G C4G C3G 122.9(6) . . ? C5G C4G C3G 116.8(6) . . ? N1G C5G C4G 123.0(5) . . ? N1G C5G C6G 116.2(5) . . ? C4G C5G C6G 120.7(5) . . ? O1G C6G C7G 126.1(5) . . ? O1G C6G C5G 117.4(5) . . ? C7G C6G C5G 116.5(5) . . ? C6G C7G C8G 122.2(5) . . ? C9G C8G C7G 121.9(6) . . ? C8G C9G C4G 118.3(6) . . ? C6H O1H Y3 120.6(4) . . ? C1H N1H C5H 118.3(5) . . ? C1H N1H Y3 129.2(4) . . ? C5H N1H Y3 112.3(4) . . ? N1H C1H C2H 123.6(6) . . ? C3H C2H C1H 119.8(6) . . ? C2H C3H C4H 119.9(6) . . ? C3H C4H C5H 116.9(6) . . ? C3H C4H C9H 125.6(7) . . ? C5H C4H C9H 117.5(7) . . ? N1H C5H C6H 117.0(5) . . ? N1H C5H C4H 121.3(6) . . ? C6H C5H C4H 121.6(6) . . ? O1H C6H C7H 122.8(6) . . ? O1H C6H C5H 119.3(6) . . ? C7H C6H C5H 117.8(6) . . ? C6H C7H C8H 121.1(8) . . ? C9H C8H C7H 122.6(8) . . ? C8H C9H C4H 119.3(7) . . ? C6I O1I Y1 127.3(5) . . ? C1I N1I C5I 120.0 . . ? C1I N1I Y1 128.98(13) . . ? C5I N1I Y1 110.74(13) . . ? N1I C1I C2I 120.0 . . ? C3I C2I C1I 120.0 . . ? C2I C3I C4I 120.0 . . ? C3I C4I C5I 120.0 . . ? C3I C4I C9I 120.0 . . ? C5I C4I C9I 120.0 . . ? C6I C5I C4I 120.0 . . ? C6I C5I N1I 120.0 . . ? C4I C5I N1I 120.0 . . ? O1I C6I C5I 116.1(4) . . ? O1I C6I C7I 123.9(4) . . ? C5I C6I C7I 120.0 . . ? C6I C7I C8I 120.0 . . ? C9I C8I C7I 120.0 . . ? C8I C9I C4I 120.0 . . ? C6J O1J Y1 126.2(5) . . ? C1J N1J C5J 120.0 . . ? C1J N1J Y1 129.33(16) . . ? C5J N1J Y1 110.37(16) . . ? C2J C1J N1J 120.0 . . ? C1J C2J C3J 120.0 . . ? C2J C3J C4J 120.0 . . ? C5J C4J C3J 120.0 . . ? C5J C4J C9J 120.0 . . ? C3J C4J C9J 120.0 . . ? C4J C5J C6J 120.0 . . ? C4J C5J N1J 120.0 . . ? C6J C5J N1J 120.0 . . ? O1J C6J C5J 116.1(4) . . ? O1J C6J C7J 123.9(4) . . ? C5J C6J C7J 120.0 . . ? C8J C7J C6J 120.0 . . ? C7J C8J C9J 120.0 . . ? C8J C9J C4J 120.0 . . ? C1S O1S C2S 120.9(8) . . ? C3S O2S C4S 124.1(9) . . ? O1S C2S C3S 107.0(7) . . ? O2S C3S C2S 148.6(11) . . ? C5S O3S C6S 113.4(8) . . ? C7S O4S C8S 129.7(8) . . ? O3S C6S C7S 121.5(7) . . ? O4S C7S C6S 114.5(6) . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 26.06 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 1.406 _refine_diff_density_min -0.825 _refine_diff_density_rms 0.114 _database_code_depnum_ccdc_archive 'CCDC 905255' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_ybqm _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C86 H66.50 N9 O11.50 Yb3' _chemical_formula_weight 1929.10 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' Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 16.4688(9) _cell_length_b 24.5129(13) _cell_length_c 18.2696(10) _cell_angle_alpha 90.00 _cell_angle_beta 91.7790(10) _cell_angle_gamma 90.00 _cell_volume 7371.8(7) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 950 _cell_measurement_theta_min 2 _cell_measurement_theta_max 30 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.738 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3790 _exptl_absorpt_coefficient_mu 3.846 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3303 _exptl_absorpt_correction_T_max 0.8933 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1998)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 67420 _diffrn_reflns_av_R_equivalents 0.0552 _diffrn_reflns_av_unetI/netI 0.0497 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 27.00 _reflns_number_total 16015 _reflns_number_gt 11623 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0464P)^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 16015 _refine_ls_number_parameters 1315 _refine_ls_number_restraints 344 _refine_ls_R_factor_all 0.0697 _refine_ls_R_factor_gt 0.0397 _refine_ls_wR_factor_ref 0.0876 _refine_ls_wR_factor_gt 0.0811 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.016 _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 Yb1 Yb 0.013474(10) -0.123694(6) -0.236533(8) 0.02982(4) Uani 1 1 d . . . Yb2 Yb -0.178582(9) -0.180953(6) -0.238842(7) 0.02792(4) Uani 1 1 d . . . Yb3 Yb 0.215337(10) -0.161780(7) -0.242268(8) 0.03238(4) Uani 1 1 d . B . O1A O -0.10685(15) -0.11159(9) -0.17806(12) 0.0346(6) Uani 1 1 d . A . N1A N -0.25627(19) -0.09584(11) -0.23713(15) 0.0382(8) Uani 1 1 d . A . C1A C -0.3292(2) -0.08707(17) -0.2667(2) 0.0483(11) Uani 1 1 d . . . H1AA H -0.3485 -0.1122 -0.3028 0.058 Uiso 1 1 calc R A . C2A C -0.3797(3) -0.04435(15) -0.2493(2) 0.0543(12) Uani 1 1 d . A . H2AA H -0.4314 -0.0401 -0.2732 0.065 Uiso 1 1 calc R . . C3A C -0.3535(3) -0.00908(16) -0.1978(2) 0.0536(12) Uani 1 1 d . . . H3AA H -0.3877 0.0202 -0.1844 0.064 Uiso 1 1 calc R A . C4A C -0.2767(3) -0.01448(15) -0.1633(2) 0.0504(12) Uani 1 1 d . A . C5A C -0.2280(2) -0.05916(14) -0.18590(19) 0.0377(10) Uani 1 1 d . . . C6A C -0.1497(2) -0.06848(13) -0.15491(18) 0.0376(10) Uani 1 1 d . A . C7A C -0.1207(3) -0.03414(15) -0.1005(2) 0.0459(11) Uani 1 1 d . . . H7AA H -0.0687 -0.0403 -0.0780 0.055 Uiso 1 1 calc R A . C8A C -0.1687(3) 0.01040(16) -0.0783(2) 0.0581(13) Uani 1 1 d . A . H8AA H -0.1478 0.0342 -0.0412 0.070 Uiso 1 1 calc R . . C9A C -0.2441(3) 0.02017(17) -0.1084(2) 0.0617(14) Uani 1 1 d . . . H9AA H -0.2747 0.0505 -0.0923 0.074 Uiso 1 1 calc R A . O1B O -0.08194(14) -0.15402(9) -0.31842(11) 0.0306(6) Uani 1 1 d . A . N1B N -0.22405(17) -0.18888(11) -0.37179(14) 0.0289(7) Uani 1 1 d . A . C1B C -0.2956(2) -0.20565(15) -0.39884(19) 0.0369(10) Uani 1 1 d . . . H1BA H -0.3351 -0.2174 -0.3656 0.044 Uiso 1 1 calc R A . C2B C -0.3156(2) -0.20683(16) -0.4739(2) 0.0430(11) Uani 1 1 d . A . H2BA H -0.3681 -0.2182 -0.4904 0.052 Uiso 1 1 calc R . . C3B C -0.2593(2) -0.19160(15) -0.52297(19) 0.0398(10) Uani 1 1 d . . . H3BA H -0.2719 -0.1933 -0.5740 0.048 Uiso 1 1 calc R A . C4B C -0.1823(2) -0.17327(13) -0.49773(17) 0.0309(9) Uani 1 1 d . A . C5B C -0.1674(2) -0.17199(12) -0.42087(17) 0.0266(8) Uani 1 1 d . . . C6B C -0.0927(2) -0.15351(12) -0.39079(16) 0.0253(8) Uani 1 1 d . A . C7B C -0.0337(2) -0.13575(13) -0.43772(17) 0.0295(8) Uani 1 1 d . . . H7BA H 0.0168 -0.1226 -0.4184 0.035 Uiso 1 1 calc R A . C8B C -0.0486(2) -0.13727(14) -0.51402(17) 0.0333(9) Uani 1 1 d . A . H8BA H -0.0076 -0.1252 -0.5457 0.040 Uiso 1 1 calc R . . C9B C -0.1203(2) -0.15560(14) -0.54344(17) 0.0346(9) Uani 1 1 d . . . H9BA H -0.1286 -0.1565 -0.5951 0.041 Uiso 1 1 calc R A . O1C O -0.05228(14) -0.20691(8) -0.19315(11) 0.0282(6) Uani 1 1 d . A . N1C N -0.16493(17) -0.28061(11) -0.23152(14) 0.0290(7) Uani 1 1 d U A . C1C C -0.2229(2) -0.31622(15) -0.25004(18) 0.0366(10) Uani 1 1 d . . . H1CA H -0.2712 -0.3032 -0.2737 0.044 Uiso 1 1 calc R A . C2C C -0.2155(2) -0.37273(14) -0.23588(19) 0.0386(10) Uani 1 1 d . A . H2CA H -0.2580 -0.3972 -0.2497 0.046 Uiso 1 1 calc R . . C3C C -0.1456(2) -0.39152(15) -0.20187(18) 0.0376(10) Uani 1 1 d . . . H3CA H -0.1397 -0.4293 -0.1914 0.045 Uiso 1 1 calc R A . C4C C -0.0822(2) -0.35478(13) -0.18227(17) 0.0313(9) Uani 1 1 d . A . C5C C -0.0959(2) -0.29850(13) -0.19797(16) 0.0278(8) Uani 1 1 d U . . C6C C -0.0351(2) -0.25865(13) -0.17801(16) 0.0277(8) Uani 1 1 d . A . C7C C 0.0351(2) -0.27624(13) -0.14413(17) 0.0302(9) Uani 1 1 d . . . H7CA H 0.0758 -0.2505 -0.1303 0.036 Uiso 1 1 calc R A . C8C C 0.0481(2) -0.33250(14) -0.12921(19) 0.0369(10) Uani 1 1 d . A . H8CA H 0.0978 -0.3437 -0.1062 0.044 Uiso 1 1 calc R . . C9C C -0.0096(2) -0.37099(14) -0.14732(18) 0.0359(10) Uani 1 1 d . . . H9CA H -0.0001 -0.4084 -0.1362 0.043 Uiso 1 1 calc R A . O1D O -0.2964(5) -0.2024(4) -0.2236(3) 0.027(2) Uani 0.202(2) 1 d PDU A 1 N1D N -0.1990(2) -0.1962(5) -0.1071(3) 0.0303(8) Uani 0.202(2) 1 d PDU A 1 C1D C -0.1518(4) -0.1931(6) -0.0494(2) 0.029(3) Uani 0.202(2) 1 d PDU A 1 H1DA H -0.0968 -0.1829 -0.0555 0.034 Uiso 0.202(2) 1 calc PR A 1 C2D C -0.1774(9) -0.2038(7) 0.0216(4) 0.049(5) Uani 0.202(2) 1 d PDU A 1 H2DA H -0.1409 -0.2006 0.0627 0.058 Uiso 0.202(2) 1 calc PR A 1 C3D C -0.2547(12) -0.2187(8) 0.0296(10) 0.041(4) Uani 0.202(2) 1 d PU A 1 H3DA H -0.2727 -0.2258 0.0776 0.050 Uiso 0.202(2) 1 calc PR A 1 C4D C -0.3087(6) -0.2243(5) -0.0276(3) 0.023(3) Uani 0.202(2) 1 d PDU A 1 C5D C -0.2789(3) -0.2110(6) -0.0988(4) 0.033(3) Uani 0.202(2) 1 d PDU A 1 C6D C -0.3274(7) -0.2167(6) -0.1606(4) 0.0286(9) Uani 0.202(2) 1 d PDU A 1 C7D C -0.4049(6) -0.2368(8) -0.1532(4) 0.063(5) Uani 0.202(2) 1 d PDU A 1 H7DA H -0.4374 -0.2429 -0.1964 0.076 Uiso 0.202(2) 1 calc PR A 1 C8D C -0.4384(9) -0.2489(8) -0.0856(5) 0.046(5) Uani 0.202(2) 1 d PDU A 1 H8DA H -0.4927 -0.2616 -0.0826 0.056 Uiso 0.202(2) 1 calc PR A 1 C9D C -0.3933(11) -0.2422(8) -0.0279(10) 0.036(4) Uani 0.202(2) 1 d PU A 1 H9DA H -0.4165 -0.2495 0.0180 0.043 Uiso 0.202(2) 1 calc PR A 1 O1D' O -0.30816(18) -0.21156(12) -0.24277(13) 0.0292(8) Uani 0.798(2) 1 d PD A 2 N1D' N -0.2287(2) -0.19076(14) -0.11499(15) 0.0303(8) Uani 0.798(2) 1 d PDU A 2 C1D' C -0.1904(3) -0.18000(19) -0.05357(18) 0.0411(13) Uani 0.798(2) 1 d PDU A 2 H1DB H -0.1367 -0.1659 -0.0552 0.049 Uiso 0.798(2) 1 calc PR A 2 C2D' C -0.2247(3) -0.1882(2) 0.0161(3) 0.0505(15) Uani 0.798(2) 1 d PU A 2 H2DB H -0.1958 -0.1788 0.0600 0.061 Uiso 0.798(2) 1 calc PR A 2 C3D' C -0.3010(3) -0.2102(2) 0.0173(3) 0.0475(15) Uani 0.798(2) 1 d P A 2 H3DB H -0.3252 -0.2160 0.0632 0.057 Uiso 0.798(2) 1 calc PR A 2 C4D' C -0.3446(3) -0.22442(19) -0.0472(2) 0.0351(11) Uani 0.798(2) 1 d PU A 2 C5D' C -0.3054(3) -0.21302(17) -0.1135(2) 0.0290(11) Uani 0.798(2) 1 d P A 2 C6D' C -0.3458(2) -0.22420(17) -0.18238(18) 0.0286(9) Uani 0.798(2) 1 d PDU A 2 C7D' C -0.4218(3) -0.2483(2) -0.1814(3) 0.0420(12) Uani 0.798(2) 1 d PU A 2 H7DB H -0.4494 -0.2568 -0.2263 0.050 Uiso 0.798(2) 1 calc PR A 2 C8D' C -0.4584(3) -0.2602(2) -0.1154(3) 0.0435(13) Uani 0.798(2) 1 d PU A 2 H8DB H -0.5100 -0.2775 -0.1166 0.052 Uiso 0.798(2) 1 calc PR A 2 C9D' C -0.4228(3) -0.2480(2) -0.0499(3) 0.0394(14) Uani 0.798(2) 1 d P A 2 H9DB H -0.4502 -0.2553 -0.0059 0.047 Uiso 0.798(2) 1 calc PR A 2 O1E O 0.11607(15) -0.15032(10) -0.15822(11) 0.0357(6) Uani 1 1 d . B . N1E N 0.26773(19) -0.17191(11) -0.11241(15) 0.0333(8) Uani 1 1 d . B . C1E C 0.3427(2) -0.18341(15) -0.09029(19) 0.0390(10) Uani 1 1 d . . . H1EA H 0.3821 -0.1901 -0.1261 0.047 Uiso 1 1 calc R B . C2E C 0.3669(2) -0.18623(16) -0.0158(2) 0.0430(11) Uani 1 1 d . B . H2EA H 0.4215 -0.1948 -0.0019 0.052 Uiso 1 1 calc R . . C3E C 0.3113(3) -0.17657(16) 0.0359(2) 0.0435(11) Uani 1 1 d . . . H3EA H 0.3271 -0.1781 0.0863 0.052 Uiso 1 1 calc R B . C4E C 0.2305(2) -0.16428(14) 0.01543(18) 0.0335(9) Uani 1 1 d . B . C5E C 0.2111(2) -0.16259(13) -0.06051(17) 0.0277(8) Uani 1 1 d . . . C6E C 0.1302(2) -0.15140(13) -0.08611(17) 0.0289(8) Uani 1 1 d . B . C7E C 0.0715(2) -0.14371(14) -0.03595(17) 0.0323(9) Uani 1 1 d . . . H7EA H 0.0169 -0.1373 -0.0520 0.039 Uiso 1 1 calc R B . C8E C 0.0916(2) -0.14534(15) 0.03978(18) 0.0384(10) Uani 1 1 d . B . H8EA H 0.0500 -0.1396 0.0739 0.046 Uiso 1 1 calc R . . C9E C 0.1682(2) -0.15475(14) 0.06495(18) 0.0392(10) Uani 1 1 d . . . H9EA H 0.1801 -0.1550 0.1162 0.047 Uiso 1 1 calc R B . O1F O 0.12981(15) -0.09645(9) -0.29342(12) 0.0363(7) Uani 1 1 d . B . N1F N 0.2766(2) -0.07132(14) -0.23493(19) 0.0524(10) Uani 1 1 d U B . C1F C 0.3464(3) -0.05828(19) -0.2038(3) 0.0667(15) Uani 1 1 d U . . H1FA H 0.3687 -0.0815 -0.1668 0.080 Uiso 1 1 calc R B . C2F C 0.3906(3) -0.0106(2) -0.2232(3) 0.0733(16) Uani 1 1 d U B . H2FA H 0.4405 -0.0014 -0.1986 0.088 Uiso 1 1 calc R . . C3F C 0.3591(3) 0.0214(2) -0.2778(3) 0.0735(15) Uani 1 1 d U . . H3FA H 0.3893 0.0522 -0.2930 0.088 Uiso 1 1 calc R B . C4F C 0.2823(3) 0.01041(17) -0.3135(3) 0.0585(13) Uani 1 1 d . B . C5F C 0.2424(3) -0.03723(16) -0.2876(2) 0.0498(11) Uani 1 1 d . . . C6F C 0.1646(2) -0.05143(14) -0.3177(2) 0.0417(10) Uani 1 1 d . B . C7F C 0.1296(3) -0.01939(14) -0.3729(2) 0.0479(11) Uani 1 1 d . . . H7FA H 0.0777 -0.0284 -0.3936 0.058 Uiso 1 1 calc R B . C8F C 0.1721(3) 0.02682(17) -0.3982(2) 0.0636(14) Uani 1 1 d U B . H8FA H 0.1483 0.0484 -0.4364 0.076 Uiso 1 1 calc R . . C9F C 0.2449(3) 0.04083(18) -0.3696(3) 0.0694(14) Uani 1 1 d U . . H9FA H 0.2716 0.0721 -0.3878 0.083 Uiso 1 1 calc R B . O1G O 0.09424(14) -0.19625(9) -0.28831(11) 0.0278(6) Uani 1 1 d . B . N1G N 0.21983(18) -0.26013(12) -0.25190(15) 0.0352(8) Uani 1 1 d . B . C1G C 0.2833(2) -0.29150(16) -0.23463(18) 0.0424(11) Uani 1 1 d . . . H1GA H 0.3279 -0.2755 -0.2084 0.051 Uiso 1 1 calc R B . C2G C 0.2881(3) -0.34655(17) -0.2527(2) 0.0497(11) Uani 1 1 d . B . H2GA H 0.3349 -0.3673 -0.2390 0.060 Uiso 1 1 calc R . . C3G C 0.2256(3) -0.36970(16) -0.28986(19) 0.0466(11) Uani 1 1 d . . . H3GA H 0.2290 -0.4069 -0.3041 0.056 Uiso 1 1 calc R B . C4G C 0.1546(2) -0.33937(14) -0.30812(17) 0.0356(9) Uani 1 1 d . B . C5G C 0.1555(2) -0.28338(14) -0.28810(16) 0.0310(9) Uani 1 1 d . . . C6G C 0.0877(2) -0.24873(14) -0.30697(16) 0.0284(8) Uani 1 1 d . B . C7G C 0.0222(2) -0.27178(14) -0.34358(17) 0.0319(9) Uani 1 1 d . . . H7GA H -0.0233 -0.2496 -0.3566 0.038 Uiso 1 1 calc R B . C8G C 0.0209(3) -0.32770(14) -0.36230(18) 0.0382(10) Uani 1 1 d . B . H8GA H -0.0257 -0.3425 -0.3869 0.046 Uiso 1 1 calc R . . C9G C 0.0856(3) -0.36090(15) -0.34562(18) 0.0420(11) Uani 1 1 d . . . H9GA H 0.0841 -0.3983 -0.3592 0.050 Uiso 1 1 calc R B . O1H O 0.3453(3) -0.1715(2) -0.25026(18) 0.0333(13) Uani 0.545(2) 1 d PDU B 1 N1H N 0.2462(3) -0.1646(2) -0.3746(2) 0.0308(15) Uani 0.545(2) 1 d PDU B 1 C1H C 0.1989(3) -0.1547(3) -0.4307(2) 0.0250(15) Uani 0.545(2) 1 d PDU B 1 H1HA H 0.1419 -0.1537 -0.4241 0.030 Uiso 0.545(2) 1 calc PR B 1 C2H C 0.2275(2) -0.1455(3) -0.4997(4) 0.0359(16) Uani 0.545(2) 1 d PDU B 1 H2HA H 0.1916 -0.1408 -0.5409 0.043 Uiso 0.545(2) 1 calc PR B 1 C3H C 0.3090(2) -0.1435(3) -0.5062(4) 0.046(2) Uani 0.545(2) 1 d PD B 1 H3HA H 0.3294 -0.1376 -0.5536 0.055 Uiso 0.545(2) 1 calc PR B 1 C4H C 0.3650(4) -0.1495(3) -0.4482(3) 0.0351(17) Uani 0.545(2) 1 d P B 1 C5H C 0.3319(4) -0.1579(3) -0.3783(3) 0.0294(16) Uani 0.545(2) 1 d P B 1 C6H C 0.3811(3) -0.1624(3) -0.3128(2) 0.0319(17) Uani 0.545(2) 1 d PD B 1 C7H C 0.4651(4) -0.1597(3) -0.3206(4) 0.0382(17) Uani 0.545(2) 1 d PU B 1 H7HA H 0.5006 -0.1635 -0.2789 0.046 Uiso 0.545(2) 1 calc PR B 1 C8H C 0.4974(4) -0.1514(3) -0.3907(4) 0.045(2) Uani 0.545(2) 1 d P B 1 H8HA H 0.5546 -0.1483 -0.3946 0.055 Uiso 0.545(2) 1 calc PR B 1 C9H C 0.4497(4) -0.1475(3) -0.4528(4) 0.049(2) Uani 0.545(2) 1 d P B 1 H9HA H 0.4738 -0.1436 -0.4990 0.059 Uiso 0.545(2) 1 calc PR B 1 O1H' O 0.3477(4) -0.1873(3) -0.2558(2) 0.049(2) Uani 0.455(2) 1 d PD B 2 N1H' N 0.2578(2) -0.1583(3) -0.3687(2) 0.0299(17) Uani 0.455(2) 1 d PDU B 2 C1H' C 0.2134(5) -0.1499(5) -0.4270(3) 0.056(3) Uani 0.455(2) 1 d PDU B 2 H1HB H 0.1602 -0.1363 -0.4200 0.067 Uiso 0.455(2) 1 calc PR B 2 C2H' C 0.2362(3) -0.1590(4) -0.5028(6) 0.056(3) Uani 0.455(2) 1 d PDU B 2 H2HB H 0.1991 -0.1511 -0.5422 0.067 Uiso 0.455(2) 1 calc PR B 2 C3H' C 0.3109(3) -0.1788(4) -0.5156(4) 0.054(3) Uani 0.455(2) 1 d PD B 2 H3HB H 0.3296 -0.1816 -0.5641 0.065 Uiso 0.455(2) 1 calc PR B 2 C4H' C 0.3598(6) -0.1949(4) -0.4559(5) 0.051(3) Uani 0.455(2) 1 d P B 2 C5H' C 0.3270(3) -0.1871(3) -0.3853(5) 0.045(3) Uani 0.455(2) 1 d PD B 2 C6H' C 0.3761(4) -0.1982(4) -0.3210(3) 0.049(3) Uani 0.455(2) 1 d PD B 2 C7H' C 0.4508(6) -0.2249(5) -0.3287(5) 0.071(4) Uani 0.455(2) 1 d P B 2 H7HB H 0.4827 -0.2353 -0.2867 0.085 Uiso 0.455(2) 1 calc PR B 2 C8H' C 0.4777(7) -0.2361(5) -0.3992(6) 0.073(3) Uani 0.455(2) 1 d PU B 2 H8HB H 0.5273 -0.2554 -0.4037 0.088 Uiso 0.455(2) 1 calc PR B 2 C9H' C 0.4372(6) -0.2208(5) -0.4611(5) 0.069(3) Uani 0.455(2) 1 d P B 2 H9HB H 0.4597 -0.2273 -0.5076 0.083 Uiso 0.455(2) 1 calc PR B 2 O1I O -0.0342(3) -0.05301(13) -0.3022(2) 0.0435(15) Uani 0.542(2) 1 d PD C 1 N1I N 0.0569(3) -0.0304(2) -0.1820(3) 0.0303(14) Uani 0.542(2) 1 d P C 1 C1I C 0.1076(4) -0.0193(3) -0.1268(3) 0.0387(18) Uani 0.542(2) 1 d P C 1 H1IA H 0.1353 -0.0485 -0.1027 0.046 Uiso 0.542(2) 1 calc PR C 1 C2I C 0.1219(5) 0.0346(3) -0.1025(4) 0.043(2) Uani 0.542(2) 1 d P C 1 H2IA H 0.1582 0.0407 -0.0618 0.051 Uiso 0.542(2) 1 calc PR C 1 C3I C 0.0849(4) 0.0781(3) -0.1360(3) 0.0376(18) Uani 0.542(2) 1 d P C 1 H3IA H 0.0950 0.1142 -0.1192 0.045 Uiso 0.542(2) 1 calc PR C 1 C4I C 0.0309(5) 0.0681(3) -0.1967(4) 0.0434(19) Uani 0.542(2) 1 d PU C 1 C5I C 0.0210(4) 0.0122(3) -0.2178(3) 0.0307(17) Uani 0.542(2) 1 d PU C 1 C6I C -0.0292(4) -0.00113(16) -0.2817(3) 0.0316(16) Uani 0.542(2) 1 d PDU C 1 C7I C -0.0668(5) 0.0411(3) -0.3213(4) 0.049(2) Uani 0.542(2) 1 d P C 1 H7IA H -0.0987 0.0334 -0.3643 0.059 Uiso 0.542(2) 1 calc PR C 1 C8I C -0.0572(4) 0.0953(3) -0.2968(4) 0.0422(19) Uani 0.542(2) 1 d P C 1 H8IA H -0.0850 0.1237 -0.3226 0.051 Uiso 0.542(2) 1 calc PR C 1 C9I C -0.0111(5) 0.1079(3) -0.2395(4) 0.043(2) Uani 0.542(2) 1 d PU C 1 H9IA H -0.0056 0.1452 -0.2262 0.052 Uiso 0.542(2) 1 calc PR C 1 O1J O 0.0470(4) -0.05537(14) -0.1625(3) 0.0394(16) Uani 0.458(2) 1 d PDU C 2 N1J N -0.0446(4) -0.0348(3) -0.2845(4) 0.0281(17) Uani 0.458(2) 1 d PU C 2 C1J C -0.0947(5) -0.0231(3) -0.3387(4) 0.039(2) Uani 0.458(2) 1 d P C 2 H1JA H -0.1190 -0.0528 -0.3648 0.047 Uiso 0.458(2) 1 calc PR C 2 C2J C -0.1160(5) 0.0309(3) -0.3622(5) 0.044(2) Uani 0.458(2) 1 d PU C 2 H2JA H -0.1524 0.0372 -0.4027 0.053 Uiso 0.458(2) 1 calc PR C 2 C3J C -0.0818(6) 0.0727(4) -0.3239(5) 0.047(2) Uani 0.458(2) 1 d PU C 2 H3JA H -0.0937 0.1089 -0.3393 0.057 Uiso 0.458(2) 1 calc PR C 2 C4J C -0.0297(6) 0.0652(4) -0.2630(5) 0.047(2) Uani 0.458(2) 1 d PU C 2 C5J C -0.0109(5) 0.0095(3) -0.2424(5) 0.031(2) Uani 0.458(2) 1 d PU C 2 C6J C 0.0367(4) -0.00317(14) -0.1796(4) 0.045(2) Uani 0.458(2) 1 d PDU C 2 C7J C 0.0706(5) 0.0401(3) -0.1421(5) 0.058(3) Uani 0.458(2) 1 d PD C 2 H7JA H 0.1067 0.0331 -0.1015 0.069 Uiso 0.458(2) 1 calc PR C 2 C8J C 0.0542(4) 0.0925(4) -0.1610(3) 0.052(3) Uani 0.458(2) 1 d PDU C 2 H8JA H 0.0772 0.1204 -0.1309 0.063 Uiso 0.458(2) 1 calc PR C 2 C9J C 0.0081(5) 0.1078(4) -0.2190(4) 0.039(2) Uani 0.458(2) 1 d PDU C 2 H9JA H 0.0005 0.1452 -0.2308 0.047 Uiso 0.458(2) 1 calc PR C 2 O1S O -0.0112(3) 0.44823(14) -0.4298(2) 0.0925(13) Uani 1 1 d . . . C1S C -0.0578(4) 0.39886(15) -0.4242(3) 0.094(2) Uani 1 1 d D . . H1SA H -0.0439 0.3807 -0.3776 0.141 Uiso 1 1 calc R . . H1SB H -0.0452 0.3745 -0.4649 0.141 Uiso 1 1 calc R . . H1SC H -0.1158 0.4077 -0.4262 0.141 Uiso 1 1 calc R . . C2S C -0.0240(4) 0.47395(17) -0.5011(3) 0.093(2) Uani 1 1 d D . . H2SA H -0.0824 0.4817 -0.5104 0.112 Uiso 1 1 calc R . . H2SB H -0.0049 0.4498 -0.5404 0.112 Uiso 1 1 calc R . . O2S O -0.4125(2) 0.0050(2) -0.4359(2) 0.0720(18) Uani 0.50 1 d PDU D 1 C3S C -0.3362(2) -0.0202(4) -0.4487(4) 0.106(3) Uani 0.50 1 d PDU D 1 H3SA H -0.3199 -0.0426 -0.4063 0.159 Uiso 0.50 1 calc PR D 1 H3SB H -0.2951 0.0080 -0.4563 0.159 Uiso 0.50 1 calc PR D 1 H3SC H -0.3411 -0.0434 -0.4923 0.159 Uiso 0.50 1 calc PR D 1 C4S C -0.4552(3) -0.0055(4) -0.5036(3) 0.070(2) Uani 0.50 1 d PDU . 1 H4SA H -0.4471 -0.0440 -0.5180 0.084 Uiso 0.50 1 calc PR . 1 H4SB H -0.4334 0.0180 -0.5424 0.084 Uiso 0.50 1 calc PR . 1 O2S' O -0.2872(3) 0.0026(3) -0.3965(3) 0.155(3) Uani 0.50 1 d PDU E 2 O3S' O -0.4608(3) -0.0380(3) -0.4088(3) 0.143(3) Uani 0.50 1 d PDU E 2 C3S' C -0.2254(5) -0.0373(3) -0.4067(8) 0.125(3) Uani 0.50 1 d PDU E 2 H3SD H -0.1881 -0.0378 -0.3638 0.187 Uiso 0.50 1 calc PR E 2 H3SE H -0.1951 -0.0283 -0.4504 0.187 Uiso 0.50 1 calc PR E 2 H3SF H -0.2504 -0.0734 -0.4129 0.187 Uiso 0.50 1 calc PR E 2 C4S' C -0.3439(3) 0.0068(3) -0.4568(4) 0.092(3) Uani 0.50 1 d PDU E 2 H4SC H -0.3122 0.0092 -0.5019 0.110 Uiso 0.50 1 calc PR E 2 H4SD H -0.3726 0.0421 -0.4520 0.110 Uiso 0.50 1 calc PR E 2 C5S' C -0.4076(4) -0.0368(3) -0.4691(4) 0.135(3) Uani 0.50 1 d PDU E 2 H5SA H -0.4392 -0.0292 -0.5150 0.162 Uiso 0.50 1 calc PR E 2 H5SB H -0.3810 -0.0728 -0.4741 0.162 Uiso 0.50 1 calc PR E 2 C6S' C -0.5222(5) -0.0791(4) -0.4069(11) 0.195(4) Uani 0.50 1 d PDU E 2 H6SA H -0.5523 -0.0755 -0.3617 0.293 Uiso 0.50 1 calc PR E 2 H6SB H -0.4968 -0.1152 -0.4084 0.293 Uiso 0.50 1 calc PR E 2 H6SC H -0.5596 -0.0748 -0.4493 0.293 Uiso 0.50 1 calc PR E 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 Yb1 0.03624(8) 0.02515(7) 0.02794(7) -0.00133(6) -0.00077(6) 0.00104(6) Yb2 0.03641(8) 0.02619(7) 0.02167(6) 0.00191(6) 0.00929(6) 0.00194(7) Yb3 0.03252(8) 0.04101(8) 0.02389(7) 0.00613(6) 0.00529(6) -0.00165(7) O1A 0.0529(15) 0.0251(12) 0.0262(11) -0.0035(9) 0.0074(11) 0.0034(11) N1A 0.0529(19) 0.0266(15) 0.0366(16) 0.0035(13) 0.0226(14) 0.0079(14) C1A 0.050(2) 0.048(2) 0.047(2) 0.0112(19) 0.0092(19) 0.017(2) C2A 0.062(3) 0.039(2) 0.063(3) 0.010(2) 0.017(2) 0.018(2) C3A 0.067(3) 0.035(2) 0.060(2) 0.0117(19) 0.027(2) 0.018(2) C4A 0.075(3) 0.0272(19) 0.051(2) -0.0003(17) 0.030(2) 0.0100(19) C5A 0.052(2) 0.0254(17) 0.0371(18) 0.0040(15) 0.0199(17) 0.0047(16) C6A 0.064(2) 0.0215(17) 0.0283(17) -0.0004(14) 0.0214(17) 0.0024(17) C7A 0.070(3) 0.0307(19) 0.038(2) -0.0032(16) 0.0108(19) 0.001(2) C8A 0.096(3) 0.031(2) 0.049(2) -0.0145(18) 0.019(2) 0.001(2) C9A 0.090(3) 0.035(2) 0.062(3) 0.001(2) 0.028(3) 0.017(2) O1B 0.0353(13) 0.0379(13) 0.0188(10) 0.0044(10) 0.0069(10) 0.0005(11) N1B 0.0335(16) 0.0257(14) 0.0278(14) 0.0032(12) 0.0045(12) 0.0031(12) C1B 0.0291(19) 0.044(2) 0.0375(19) 0.0071(16) -0.0008(16) 0.0017(17) C2B 0.037(2) 0.052(2) 0.040(2) 0.0000(18) -0.0082(17) 0.0010(18) C3B 0.049(2) 0.043(2) 0.0276(17) 0.0008(16) -0.0017(17) 0.0057(18) C4B 0.039(2) 0.0295(18) 0.0239(16) 0.0005(13) -0.0022(15) 0.0070(15) C5B 0.0339(18) 0.0202(16) 0.0260(16) 0.0024(12) 0.0062(14) 0.0067(14) C6B 0.0355(18) 0.0200(16) 0.0203(14) -0.0005(12) 0.0021(13) 0.0079(14) C7B 0.0301(18) 0.0335(18) 0.0253(16) 0.0009(14) 0.0063(14) 0.0040(15) C8B 0.0357(19) 0.0385(19) 0.0262(16) 0.0044(15) 0.0112(15) 0.0056(16) C9B 0.047(2) 0.0374(19) 0.0192(15) 0.0014(14) 0.0074(15) 0.0098(17) O1C 0.0369(13) 0.0218(11) 0.0262(11) 0.0035(9) 0.0044(10) -0.0004(10) N1C 0.0383(16) 0.0266(14) 0.0226(13) -0.0048(11) 0.0085(12) -0.0015(12) C1C 0.044(2) 0.040(2) 0.0251(16) -0.0099(15) 0.0019(16) -0.0048(18) C2C 0.052(2) 0.0301(18) 0.0333(18) -0.0074(15) 0.0046(17) -0.0087(17) C3C 0.055(2) 0.0285(18) 0.0301(18) -0.0053(15) 0.0081(17) -0.0052(17) C4C 0.046(2) 0.0252(16) 0.0233(15) -0.0036(13) 0.0084(15) 0.0034(16) C5C 0.0416(19) 0.0246(16) 0.0178(14) 0.0006(13) 0.0084(14) 0.0012(15) C6C 0.046(2) 0.0242(16) 0.0139(13) 0.0034(12) 0.0081(14) 0.0010(15) C7C 0.043(2) 0.0249(17) 0.0231(15) 0.0016(13) 0.0035(15) 0.0012(15) C8C 0.045(2) 0.0346(19) 0.0311(18) 0.0028(15) 0.0008(17) 0.0084(17) C9C 0.051(2) 0.0237(17) 0.0331(18) 0.0021(15) 0.0062(17) 0.0057(16) O1D 0.029(4) 0.028(4) 0.025(4) -0.004(3) -0.003(3) 0.004(3) N1D 0.0339(19) 0.0311(15) 0.0263(14) -0.0020(12) 0.0059(14) 0.0031(15) C1D 0.032(4) 0.029(4) 0.025(4) 0.000(3) 0.000(3) -0.001(3) C2D 0.054(7) 0.046(7) 0.046(7) -0.001(6) 0.004(6) 0.003(6) C3D 0.048(7) 0.043(7) 0.034(6) -0.002(5) 0.008(6) -0.002(6) C4D 0.024(4) 0.024(4) 0.021(4) 0.000(3) 0.003(3) -0.003(3) C5D 0.033(4) 0.032(4) 0.033(4) -0.003(3) 0.000(3) 0.001(3) C6D 0.0317(18) 0.0263(16) 0.0280(17) 0.0016(14) 0.0059(14) -0.0044(14) C7D 0.063(8) 0.064(8) 0.062(8) 0.008(6) -0.008(6) -0.005(6) C8D 0.040(7) 0.054(7) 0.045(7) -0.003(6) 0.008(6) 0.001(6) C9D 0.031(7) 0.041(7) 0.035(6) 0.003(5) 0.004(5) -0.006(6) O1D' 0.0402(17) 0.0290(16) 0.0191(13) -0.0025(12) 0.0092(13) -0.0098(13) N1D' 0.0339(19) 0.0311(15) 0.0263(14) -0.0020(12) 0.0059(14) 0.0031(15) C1D' 0.047(3) 0.048(3) 0.030(2) 0.000(2) 0.007(2) -0.002(2) C2D' 0.055(3) 0.067(3) 0.030(2) -0.003(2) 0.007(2) -0.016(3) C3D' 0.055(3) 0.061(3) 0.027(2) 0.006(2) 0.013(2) -0.010(3) C4D' 0.039(2) 0.036(2) 0.0317(19) 0.0001(17) 0.0101(18) -0.0010(19) C5D' 0.038(2) 0.021(2) 0.028(2) -0.0004(17) 0.0147(19) 0.0017(19) C6D' 0.0317(18) 0.0263(16) 0.0280(17) 0.0016(14) 0.0059(14) -0.0044(14) C7D' 0.048(2) 0.041(2) 0.038(2) -0.0006(18) 0.0112(19) -0.0135(19) C8D' 0.049(2) 0.042(2) 0.041(2) 0.0031(19) 0.016(2) -0.010(2) C9D' 0.041(3) 0.042(3) 0.036(3) -0.005(2) 0.015(2) -0.011(2) O1E 0.0361(13) 0.0515(15) 0.0197(11) 0.0007(11) 0.0062(10) 0.0031(12) N1E 0.0391(17) 0.0366(16) 0.0242(14) 0.0020(12) 0.0005(13) -0.0030(13) C1E 0.034(2) 0.052(2) 0.0309(18) 0.0035(17) 0.0001(16) 0.0010(18) C2E 0.038(2) 0.052(2) 0.039(2) 0.0061(18) -0.0065(17) 0.0004(19) C3E 0.052(2) 0.052(2) 0.0261(17) 0.0046(17) -0.0071(17) -0.0018(19) C4E 0.045(2) 0.0283(17) 0.0275(17) 0.0036(14) -0.0011(16) 0.0017(16) C5E 0.0341(19) 0.0242(16) 0.0247(15) 0.0017(13) 0.0012(14) -0.0037(15) C6E 0.040(2) 0.0228(17) 0.0239(15) 0.0007(13) 0.0007(14) -0.0034(15) C7E 0.037(2) 0.0329(18) 0.0272(16) 0.0012(14) 0.0060(15) 0.0019(16) C8E 0.052(2) 0.0373(19) 0.0266(17) -0.0002(15) 0.0057(16) 0.0050(18) C9E 0.057(2) 0.037(2) 0.0233(16) 0.0047(15) -0.0005(17) 0.0087(18) O1F 0.0448(15) 0.0338(13) 0.0307(12) 0.0039(10) 0.0087(11) -0.0040(12) N1F 0.049(2) 0.052(2) 0.056(2) 0.0050(17) 0.0044(17) -0.0135(17) C1F 0.059(3) 0.055(3) 0.086(3) -0.004(3) 0.009(3) -0.011(2) C2F 0.058(3) 0.060(3) 0.103(4) -0.015(3) 0.016(3) -0.015(2) C3F 0.073(3) 0.054(3) 0.096(3) 0.000(2) 0.042(3) -0.012(2) C4F 0.066(3) 0.038(2) 0.074(3) -0.007(2) 0.036(2) -0.011(2) C5F 0.063(3) 0.044(2) 0.044(2) -0.0048(18) 0.025(2) -0.008(2) C6F 0.062(2) 0.0239(17) 0.0412(19) -0.0001(15) 0.0306(18) -0.0008(17) C7F 0.079(3) 0.0292(19) 0.0371(19) 0.0051(16) 0.0259(19) 0.0140(19) C8F 0.096(3) 0.036(2) 0.061(3) 0.0097(19) 0.027(2) 0.015(2) C9F 0.097(3) 0.044(2) 0.070(3) 0.011(2) 0.044(2) 0.003(2) O1G 0.0353(13) 0.0276(12) 0.0207(10) 0.0020(9) 0.0040(10) 0.0073(10) N1G 0.0331(16) 0.0464(18) 0.0262(14) 0.0050(13) 0.0050(13) 0.0058(14) C1G 0.043(2) 0.060(2) 0.0245(17) 0.0055(17) 0.0044(16) 0.0160(19) C2G 0.059(3) 0.060(3) 0.0298(18) 0.0018(18) 0.0009(18) 0.032(2) C3G 0.070(3) 0.041(2) 0.0289(18) 0.0020(16) 0.0068(19) 0.022(2) C4G 0.051(2) 0.0369(19) 0.0194(15) 0.0038(14) 0.0059(15) 0.0158(17) C5G 0.0371(19) 0.0397(19) 0.0167(14) 0.0027(14) 0.0088(14) 0.0090(16) C6G 0.0350(18) 0.0349(18) 0.0158(14) 0.0018(13) 0.0073(13) 0.0056(15) C7G 0.039(2) 0.0342(18) 0.0223(15) 0.0003(14) -0.0001(15) 0.0086(16) C8G 0.057(2) 0.0297(19) 0.0279(17) -0.0026(14) -0.0033(17) -0.0003(17) C9G 0.071(3) 0.0282(18) 0.0266(17) -0.0007(15) 0.0028(18) 0.0103(19) O1H 0.036(2) 0.045(3) 0.020(2) 0.0065(18) 0.0129(18) -0.009(2) N1H 0.024(3) 0.043(3) 0.025(2) 0.009(2) 0.005(2) -0.006(2) C1H 0.026(3) 0.028(3) 0.022(2) 0.003(2) 0.001(2) 0.001(2) C2H 0.041(3) 0.033(3) 0.033(3) 0.003(2) 0.000(2) 0.002(2) C3H 0.059(5) 0.056(5) 0.024(3) -0.001(3) 0.007(3) 0.011(4) C4H 0.036(4) 0.046(4) 0.023(3) 0.004(3) 0.008(3) 0.008(3) C5H 0.033(3) 0.032(3) 0.024(3) 0.011(3) 0.011(3) 0.002(3) C6H 0.041(4) 0.028(3) 0.027(3) -0.006(3) 0.005(3) -0.010(3) C7H 0.033(3) 0.047(4) 0.035(3) 0.006(3) 0.000(3) -0.002(3) C8H 0.029(4) 0.069(5) 0.039(4) -0.004(4) 0.006(3) 0.006(4) C9H 0.036(4) 0.063(5) 0.049(4) 0.013(4) 0.023(3) 0.004(4) O1H' 0.033(4) 0.081(5) 0.033(3) -0.001(3) 0.012(3) 0.019(3) N1H' 0.028(3) 0.033(3) 0.028(3) -0.001(2) -0.005(2) -0.005(2) C1H' 0.055(5) 0.058(5) 0.054(5) 0.006(4) 0.007(4) -0.008(4) C2H' 0.070(6) 0.060(5) 0.038(4) 0.011(4) 0.009(4) 0.008(4) C3H' 0.068(6) 0.074(7) 0.023(4) -0.010(4) 0.026(4) -0.016(5) C4H' 0.053(5) 0.061(6) 0.041(4) -0.021(4) 0.027(4) -0.013(5) C5H' 0.051(5) 0.048(6) 0.036(4) 0.006(4) 0.015(4) -0.011(5) C6H' 0.027(4) 0.085(7) 0.036(4) -0.019(5) 0.020(3) -0.013(5) C7H' 0.037(5) 0.128(10) 0.047(6) -0.001(6) -0.001(5) 0.013(6) C8H' 0.051(5) 0.099(6) 0.071(5) -0.011(5) 0.023(4) 0.003(5) C9H' 0.057(6) 0.092(8) 0.060(5) -0.031(5) 0.041(5) -0.021(5) O1I 0.069(4) 0.028(3) 0.033(3) -0.005(2) -0.005(2) 0.008(2) N1I 0.045(3) 0.027(3) 0.019(2) 0.007(2) 0.009(2) 0.006(3) C1I 0.056(4) 0.030(3) 0.031(3) 0.002(3) 0.013(3) -0.013(3) C2I 0.066(5) 0.033(4) 0.029(3) -0.002(3) 0.010(3) -0.013(4) C3I 0.055(4) 0.029(3) 0.030(3) -0.004(3) 0.022(3) -0.007(3) C4I 0.059(4) 0.023(3) 0.050(4) 0.002(3) 0.030(3) 0.009(3) C5I 0.033(4) 0.034(3) 0.026(3) -0.003(3) 0.003(3) -0.003(3) C6I 0.032(3) 0.036(3) 0.027(3) 0.007(3) 0.004(3) 0.005(3) C7I 0.070(5) 0.026(3) 0.053(4) 0.011(3) 0.019(4) 0.023(4) C8I 0.040(4) 0.041(4) 0.047(4) 0.011(3) 0.021(3) 0.015(3) C9I 0.046(4) 0.035(3) 0.049(4) -0.004(3) 0.013(3) -0.003(3) O1J 0.048(3) 0.032(3) 0.038(3) 0.001(2) -0.002(3) -0.008(3) N1J 0.034(3) 0.026(3) 0.025(3) 0.005(3) 0.010(3) 0.004(3) C1J 0.044(5) 0.031(4) 0.042(4) 0.004(4) 0.015(4) 0.005(4) C2J 0.048(4) 0.041(4) 0.043(4) 0.009(3) 0.009(4) 0.014(4) C3J 0.050(5) 0.040(4) 0.052(4) 0.005(4) 0.019(4) 0.001(4) C4J 0.057(5) 0.034(4) 0.050(4) -0.002(3) 0.024(4) 0.001(4) C5J 0.039(4) 0.021(3) 0.034(4) 0.008(3) 0.006(3) -0.010(3) C6J 0.045(5) 0.043(5) 0.048(4) -0.003(4) 0.014(4) -0.006(4) C7J 0.061(6) 0.050(5) 0.064(6) -0.027(5) 0.023(5) -0.022(5) C8J 0.046(5) 0.050(5) 0.063(5) -0.016(4) 0.024(4) -0.009(4) C9J 0.041(4) 0.026(4) 0.051(4) -0.016(3) 0.017(4) -0.013(3) O1S 0.132(3) 0.069(2) 0.078(2) -0.0163(19) 0.029(2) -0.033(2) C1S 0.126(5) 0.051(3) 0.107(4) -0.016(3) 0.046(4) -0.024(3) C2S 0.137(5) 0.070(3) 0.074(3) -0.020(3) 0.024(3) -0.035(3) O2S 0.084(3) 0.069(3) 0.064(3) -0.012(2) 0.015(3) -0.007(3) C3S 0.108(4) 0.108(4) 0.102(4) 0.005(3) 0.010(3) -0.003(3) C4S 0.082(4) 0.064(4) 0.065(4) 0.002(3) 0.005(3) -0.002(3) O2S' 0.158(4) 0.153(4) 0.153(4) 0.000(3) 0.013(3) 0.009(3) O3S' 0.142(4) 0.146(4) 0.140(4) -0.008(3) 0.003(3) -0.002(3) C3S' 0.128(4) 0.124(4) 0.123(5) 0.000(3) 0.009(3) 0.014(3) C4S' 0.093(4) 0.090(4) 0.092(4) -0.010(3) 0.003(3) 0.009(3) C5S' 0.136(4) 0.137(5) 0.133(5) -0.006(3) 0.003(3) 0.008(3) C6S' 0.196(5) 0.193(5) 0.196(5) -0.002(4) 0.004(4) -0.001(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Yb1 O1J 2.212(4) . ? Yb1 O1I 2.236(4) . ? Yb1 O1B 2.261(2) . ? Yb1 O1E 2.276(2) . ? Yb1 O1A 2.299(2) . ? Yb1 O1F 2.307(2) . ? Yb1 O1G 2.430(2) . ? Yb1 O1C 2.453(2) . ? Yb1 N1J 2.526(7) . ? Yb1 N1I 2.587(5) . ? Yb1 C6J 3.151(4) . ? Yb1 C6I 3.188(4) . ? Yb2 O1D 2.038(8) . ? Yb2 O1D' 2.261(3) . ? Yb2 O1B 2.286(2) . ? Yb2 O1C 2.307(2) . ? Yb2 O1A 2.332(2) . ? Yb2 N1D' 2.444(3) . ? Yb2 N1A 2.448(3) . ? Yb2 N1C 2.457(3) . ? Yb2 N1D 2.469(5) . ? Yb2 N1B 2.527(3) . ? Yb2 C6D 3.006(10) . ? Yb2 C6D' 3.154(4) . ? Yb3 O1H 2.163(4) . ? Yb3 O1H' 2.289(6) . ? Yb3 O1E 2.295(2) . ? Yb3 O1G 2.301(2) . ? Yb3 O1F 2.311(2) . ? Yb3 N1G 2.419(3) . ? Yb3 N1H' 2.436(4) . ? Yb3 N1F 2.438(3) . ? Yb3 N1H 2.487(4) . ? Yb3 N1E 2.511(3) . ? Yb3 C6H 3.055(5) . ? Yb3 C6F 3.138(4) . ? O1A C6A 1.346(4) . ? N1A C1A 1.319(5) . ? N1A C5A 1.369(5) . ? C1A C2A 1.380(5) . ? C2A C3A 1.339(6) . ? C3A C4A 1.402(6) . ? C4A C9A 1.408(6) . ? C4A C5A 1.426(5) . ? C5A C6A 1.410(5) . ? C6A C7A 1.377(5) . ? C7A C8A 1.415(6) . ? C8A C9A 1.363(7) . ? O1B C6B 1.329(3) . ? N1B C1B 1.328(4) . ? N1B C5B 1.377(4) . ? C1B C2B 1.400(5) . ? C2B C3B 1.361(5) . ? C3B C4B 1.409(5) . ? C4B C9B 1.408(5) . ? C4B C5B 1.418(4) . ? C5B C6B 1.407(5) . ? C6B C7B 1.386(4) . ? C7B C8B 1.408(4) . ? C8B C9B 1.358(5) . ? O1C C6C 1.327(4) . ? N1C C1C 1.329(4) . ? N1C C5C 1.348(4) . ? C1C C2C 1.414(5) . ? C2C C3C 1.370(5) . ? C3C C4C 1.416(5) . ? C4C C9C 1.397(5) . ? C4C C5C 1.426(5) . ? C5C C6C 1.437(5) . ? C6C C7C 1.364(5) . ? C7C C8C 1.421(5) . ? C8C C9C 1.372(5) . ? O1D C6D 1.321(5) . ? N1D C1D 1.291(4) . ? N1D C5D 1.379(4) . ? C1D C2D 1.401(5) . ? C2D C3D 1.34(2) . ? C3D C4D 1.36(2) . ? C4D C5D 1.440(5) . ? C4D C9D 1.46(2) . ? C5D C6D 1.370(13) . ? C6D C7D 1.380(16) . ? C7D C8D 1.400(5) . ? C8D C9D 1.28(2) . ? O1D' C6D' 1.319(3) . ? N1D' C1D' 1.297(4) . ? N1D' C5D' 1.378(5) . ? C1D' C2D' 1.423(6) . ? C2D' C3D' 1.367(8) . ? C3D' C4D' 1.406(7) . ? C4D' C9D' 1.411(7) . ? C4D' C5D' 1.418(6) . ? C5D' C6D' 1.431(6) . ? C6D' C7D' 1.384(6) . ? C7D' C8D' 1.396(7) . ? C8D' C9D' 1.349(7) . ? O1E C6E 1.331(4) . ? N1E C1E 1.317(5) . ? N1E C5E 1.370(4) . ? C1E C2E 1.408(5) . ? C2E C3E 1.357(5) . ? C3E C4E 1.404(5) . ? C4E C9E 1.408(5) . ? C4E C5E 1.415(4) . ? C5E C6E 1.425(5) . ? C6E C7E 1.366(5) . ? C7E C8E 1.413(5) . ? C8E C9E 1.350(5) . ? O1F C6F 1.326(4) . ? N1F C1F 1.306(6) . ? N1F C5F 1.381(5) . ? C1F C2F 1.428(7) . ? C2F C3F 1.359(7) . ? C3F C4F 1.430(7) . ? C4F C9F 1.396(7) . ? C4F C5F 1.428(6) . ? C5F C6F 1.422(6) . ? C6F C7F 1.390(5) . ? C7F C8F 1.416(6) . ? C8F C9F 1.338(7) . ? O1G C6G 1.334(4) . ? N1G C1G 1.327(5) . ? N1G C5G 1.357(4) . ? C1G C2G 1.392(6) . ? C2G C3G 1.341(6) . ? C3G C4G 1.417(5) . ? C4G C9G 1.410(5) . ? C4G C5G 1.420(5) . ? C5G C6G 1.437(5) . ? C6G C7G 1.372(5) . ? C7G C8G 1.413(5) . ? C8G C9G 1.368(5) . ? O1H C6H 1.321(4) . ? N1H C1H 1.292(4) . ? N1H C5H 1.424(8) . ? C1H C2H 1.379(8) . ? C2H C3H 1.352(4) . ? C3H C4H 1.391(8) . ? C4H C9H 1.399(9) . ? C4H C5H 1.420(8) . ? C5H C6H 1.428(8) . ? C6H C7H 1.397(9) . ? C7H C8H 1.417(9) . ? C8H C9H 1.363(10) . ? O1H' C6H' 1.321(4) . ? N1H' C1H' 1.291(5) . ? N1H' C5H' 1.381(4) . ? C1H' C2H' 1.461(12) . ? C2H' C3H' 1.350(5) . ? C3H' C4H' 1.393(12) . ? C4H' C5H' 1.428(11) . ? C4H' C9H' 1.430(13) . ? C5H' C6H' 1.430(10) . ? C6H' C7H' 1.405(12) . ? C7H' C8H' 1.403(14) . ? C8H' C9H' 1.347(15) . ? O1I C6I 1.328(4) . ? N1I C1I 1.318(8) . ? N1I C5I 1.356(8) . ? C1I C2I 1.411(9) . ? C2I C3I 1.364(10) . ? C3I C4I 1.420(10) . ? C4I C9I 1.417(10) . ? C4I C5I 1.432(9) . ? C5I C6I 1.447(9) . ? C6I C7I 1.397(9) . ? C7I C8I 1.410(10) . ? C8I C9I 1.310(10) . ? O1J C6J 1.327(4) . ? N1J C1J 1.302(10) . ? N1J C5J 1.431(11) . ? C1J C2J 1.434(11) . ? C2J C3J 1.352(13) . ? C3J C4J 1.396(13) . ? C4J C5J 1.447(12) . ? C4J C9J 1.448(12) . ? C5J C6J 1.404(10) . ? C6J C7J 1.372(5) . ? C7J C8J 1.354(11) . ? C8J C9J 1.337(5) . ? O1S C1S 1.438(5) . ? O1S C2S 1.457(6) . ? C2S C2S 1.502(9) 3_564 ? O2S C3S 1.425(4) . ? O2S C4S 1.428(4) . ? C4S C4S 1.510(10) 3_454 ? O2S' C4S' 1.426(4) . ? O2S' C3S' 1.429(5) . ? O3S' C6S' 1.429(5) . ? O3S' C5S' 1.430(5) . ? C4S' C5S' 1.511(5) . ? 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 O1J Yb1 O1I 79.53(16) . . ? O1J Yb1 O1B 143.97(15) . . ? O1I Yb1 O1B 71.02(12) . . ? O1J Yb1 O1E 70.49(14) . . ? O1I Yb1 O1E 143.23(14) . . ? O1B Yb1 O1E 143.98(9) . . ? O1J Yb1 O1A 79.68(16) . . ? O1I Yb1 O1A 81.73(15) . . ? O1B Yb1 O1A 76.03(8) . . ? O1E Yb1 O1A 112.25(8) . . ? O1J Yb1 O1F 82.02(16) . . ? O1I Yb1 O1F 79.42(15) . . ? O1B Yb1 O1F 111.53(8) . . ? O1E Yb1 O1F 75.84(8) . . ? O1A Yb1 O1F 155.75(8) . . ? O1J Yb1 O1G 131.50(16) . . ? O1I Yb1 O1G 123.06(13) . . ? O1B Yb1 O1G 83.07(8) . . ? O1E Yb1 O1G 68.29(8) . . ? O1A Yb1 O1G 139.94(8) . . ? O1F Yb1 O1G 64.16(8) . . ? O1J Yb1 O1C 122.44(14) . . ? O1I Yb1 O1C 131.83(14) . . ? O1B Yb1 O1C 68.63(7) . . ? O1E Yb1 O1C 83.39(8) . . ? O1A Yb1 O1C 64.00(7) . . ? O1F Yb1 O1C 140.15(8) . . ? O1G Yb1 O1C 76.68(7) . . ? O1J Yb1 N1J 69.1(2) . . ? O1I Yb1 N1J 12.17(18) . . ? O1B Yb1 N1J 78.86(17) . . ? O1E Yb1 N1J 136.98(17) . . ? O1A Yb1 N1J 74.18(16) . . ? O1F Yb1 N1J 84.53(16) . . ? O1G Yb1 N1J 134.63(15) . . ? O1C Yb1 N1J 131.58(17) . . ? O1J Yb1 N1I 15.06(15) . . ? O1I Yb1 N1I 66.99(15) . . ? O1B Yb1 N1I 136.32(13) . . ? O1E Yb1 N1I 79.69(13) . . ? O1A Yb1 N1I 86.49(13) . . ? O1F Yb1 N1I 72.18(13) . . ? O1G Yb1 N1I 130.48(13) . . ? O1C Yb1 N1I 136.94(12) . . ? N1J Yb1 N1I 57.80(19) . . ? O1J Yb1 C6J 20.46(15) . . ? O1I Yb1 C6J 59.17(15) . . ? O1B Yb1 C6J 126.96(13) . . ? O1E Yb1 C6J 88.92(13) . . ? O1A Yb1 C6J 79.83(15) . . ? O1F Yb1 C6J 77.47(15) . . ? O1G Yb1 C6J 138.78(15) . . ? O1C Yb1 C6J 136.34(14) . . ? N1J Yb1 C6J 49.16(19) . . ? N1I Yb1 C6J 9.80(17) . . ? O1J Yb1 C6I 59.59(16) . . ? O1I Yb1 C6I 19.95(13) . . ? O1B Yb1 C6I 89.75(12) . . ? O1E Yb1 C6I 125.90(13) . . ? O1A Yb1 C6I 79.18(13) . . ? O1F Yb1 C6I 77.89(13) . . ? O1G Yb1 C6I 135.07(12) . . ? O1C Yb1 C6I 140.47(13) . . ? N1J Yb1 C6I 11.20(19) . . ? N1I Yb1 C6I 47.32(15) . . ? C6J Yb1 C6I 39.24(15) . . ? O1D Yb2 O1D' 10.6(2) . . ? O1D Yb2 O1B 147.76(17) . . ? O1D' Yb2 O1B 138.64(8) . . ? O1D Yb2 O1C 137.0(2) . . ? O1D' Yb2 O1C 139.43(9) . . ? O1B Yb2 O1C 70.85(8) . . ? O1D Yb2 O1A 126.4(2) . . ? O1D' Yb2 O1A 136.11(9) . . ? O1B Yb2 O1A 74.92(8) . . ? O1C Yb2 O1A 65.86(8) . . ? O1D Yb2 N1D' 59.89(18) . . ? O1D' Yb2 N1D' 69.61(10) . . ? O1B Yb2 N1D' 151.49(9) . . ? O1C Yb2 N1D' 87.95(9) . . ? O1A Yb2 N1D' 79.13(10) . . ? O1D Yb2 N1A 73.6(3) . . ? O1D' Yb2 N1A 77.88(10) . . ? O1B Yb2 N1A 97.84(9) . . ? O1C Yb2 N1A 134.12(9) . . ? O1A Yb2 N1A 68.27(9) . . ? N1D' Yb2 N1A 83.13(10) . . ? O1D Yb2 N1C 79.8(3) . . ? O1D' Yb2 N1C 75.90(10) . . ? O1B Yb2 N1C 104.92(8) . . ? O1C Yb2 N1C 68.04(8) . . ? O1A Yb2 N1C 130.92(8) . . ? N1D' Yb2 N1C 83.38(10) . . ? N1A Yb2 N1C 153.36(10) . . ? O1D Yb2 N1D 70.70(19) . . ? O1D' Yb2 N1D 79.87(12) . . ? O1B Yb2 N1D 141.44(12) . . ? O1C Yb2 N1D 75.75(13) . . ? O1A Yb2 N1D 74.2(2) . . ? N1D' Yb2 N1D 12.20(14) . . ? N1A Yb2 N1D 91.7(3) . . ? N1C Yb2 N1D 79.1(3) . . ? O1D Yb2 N1B 81.73(17) . . ? O1D' Yb2 N1B 72.11(9) . . ? O1B Yb2 N1B 66.56(8) . . ? O1C Yb2 N1B 124.31(8) . . ? O1A Yb2 N1B 130.12(8) . . ? N1D' Yb2 N1B 141.62(10) . . ? N1A Yb2 N1B 86.47(9) . . ? N1C Yb2 N1B 89.98(8) . . ? N1D Yb2 N1B 151.68(15) . . ? O1D Yb2 C6D 20.9(2) . . ? O1D' Yb2 C6D 30.2(2) . . ? O1B Yb2 C6D 168.7(2) . . ? O1C Yb2 C6D 119.2(2) . . ? O1A Yb2 C6D 113.2(2) . . ? N1D' Yb2 C6D 39.4(2) . . ? N1A Yb2 C6D 78.9(3) . . ? N1C Yb2 C6D 76.1(3) . . ? N1D Yb2 C6D 49.8(2) . . ? N1B Yb2 C6D 102.3(2) . . ? O1D Yb2 C6D' 12.6(2) . . ? O1D' Yb2 C6D' 20.95(8) . . ? O1B Yb2 C6D' 159.59(8) . . ? O1C Yb2 C6D' 125.14(9) . . ? O1A Yb2 C6D' 121.59(9) . . ? N1D' Yb2 C6D' 48.78(10) . . ? N1A Yb2 C6D' 79.65(10) . . ? N1C Yb2 C6D' 74.18(10) . . ? N1D Yb2 C6D' 58.93(12) . . ? N1B Yb2 C6D' 93.03(9) . . ? C6D Yb2 C6D' 9.4(2) . . ? O1H Yb3 O1H' 9.8(2) . . ? O1H Yb3 O1E 141.79(10) . . ? O1H' Yb3 O1E 143.75(12) . . ? O1H Yb3 O1G 141.53(13) . . ? O1H' Yb3 O1G 132.68(17) . . ? O1E Yb3 O1G 70.26(8) . . ? O1H Yb3 O1F 129.88(13) . . ? O1H' Yb3 O1F 135.76(17) . . ? O1E Yb3 O1F 75.39(8) . . ? O1G Yb3 O1F 66.18(8) . . ? O1H Yb3 N1G 81.51(14) . . ? O1H' Yb3 N1G 71.8(2) . . ? O1E Yb3 N1G 101.23(9) . . ? O1G Yb3 N1G 68.62(9) . . ? O1F Yb3 N1G 132.92(9) . . ? O1H Yb3 N1H' 68.02(12) . . ? O1H' Yb3 N1H' 66.70(14) . . ? O1E Yb3 N1H' 149.55(11) . . ? O1G Yb3 N1H' 86.41(12) . . ? O1F Yb3 N1H' 77.41(13) . . ? N1G Yb3 N1H' 87.43(16) . . ? O1H Yb3 N1F 72.28(15) . . ? O1H' Yb3 N1F 82.0(2) . . ? O1E Yb3 N1F 98.86(10) . . ? O1G Yb3 N1F 134.95(10) . . ? O1F Yb3 N1F 68.77(10) . . ? N1G Yb3 N1F 153.78(11) . . ? N1H' Yb3 N1F 83.69(16) . . ? O1H Yb3 N1H 72.46(13) . . ? O1H' Yb3 N1H 70.32(14) . . ? O1E Yb3 N1H 145.63(11) . . ? O1G Yb3 N1H 80.53(12) . . ? O1F Yb3 N1H 76.51(12) . . ? N1G Yb3 N1H 83.90(14) . . ? N1H' Yb3 N1H 6.08(18) . . ? N1F Yb3 N1H 88.98(15) . . ? O1H Yb3 N1E 75.00(11) . . ? O1H' Yb3 N1E 76.97(13) . . ? O1E Yb3 N1E 67.10(9) . . ? O1G Yb3 N1E 125.27(8) . . ? O1F Yb3 N1E 129.62(9) . . ? N1G Yb3 N1E 87.69(9) . . ? N1H' Yb3 N1E 143.02(11) . . ? N1F Yb3 N1E 84.75(10) . . ? N1H Yb3 N1E 147.24(12) . . ? O1H Yb3 C6H 21.85(12) . . ? O1H' Yb3 C6H 23.99(18) . . ? O1E Yb3 C6H 161.36(11) . . ? O1G Yb3 C6H 128.28(11) . . ? O1F Yb3 C6H 112.00(12) . . ? N1G Yb3 C6H 86.23(13) . . ? N1H' Yb3 C6H 46.62(13) . . ? N1F Yb3 C6H 69.79(14) . . ? N1H Yb3 C6H 51.49(13) . . ? N1E Yb3 C6H 96.47(11) . . ? O1H Yb3 C6F 108.44(14) . . ? O1H' Yb3 C6F 115.47(19) . . ? O1E Yb3 C6F 90.15(9) . . ? O1G Yb3 C6F 86.55(9) . . ? O1F Yb3 C6F 22.20(9) . . ? N1G Yb3 C6F 146.70(9) . . ? N1H' Yb3 C6F 68.54(15) . . ? N1F Yb3 C6F 49.02(11) . . ? N1H Yb3 C6F 69.94(14) . . ? N1E Yb3 C6F 125.39(9) . . ? C6H Yb3 C6F 92.80(13) . . ? C6A O1A Yb1 135.6(2) . . ? C6A O1A Yb2 117.3(2) . . ? Yb1 O1A Yb2 96.65(8) . . ? C1A N1A C5A 117.3(3) . . ? C1A N1A Yb2 127.1(3) . . ? C5A N1A Yb2 113.7(2) . . ? N1A C1A C2A 125.3(4) . . ? C3A C2A C1A 117.9(4) . . ? C2A C3A C4A 121.4(4) . . ? C3A C4A C9A 125.6(4) . . ? C3A C4A C5A 116.8(4) . . ? C9A C4A C5A 117.6(4) . . ? N1A C5A C6A 117.1(3) . . ? N1A C5A C4A 121.3(4) . . ? C6A C5A C4A 121.6(3) . . ? O1A C6A C7A 122.2(4) . . ? O1A C6A C5A 118.9(3) . . ? C7A C6A C5A 118.9(3) . . ? O1A C6A Yb2 40.60(16) . . ? C7A C6A Yb2 157.0(3) . . ? C5A C6A Yb2 80.0(2) . . ? C6A C7A C8A 119.6(4) . . ? C9A C8A C7A 122.0(4) . . ? C8A C9A C4A 120.3(4) . . ? C6B O1B Yb1 136.4(2) . . ? C6B O1B Yb2 124.2(2) . . ? Yb1 O1B Yb2 99.06(8) . . ? C1B N1B C5B 117.5(3) . . ? C1B N1B Yb2 127.9(2) . . ? C5B N1B Yb2 114.6(2) . . ? N1B C1B C2B 123.3(3) . . ? C3B C2B C1B 119.7(4) . . ? C2B C3B C4B 119.7(3) . . ? C9B C4B C3B 124.5(3) . . ? C9B C4B C5B 118.3(3) . . ? C3B C4B C5B 117.2(3) . . ? N1B C5B C6B 116.4(3) . . ? N1B C5B C4B 122.6(3) . . ? C6B C5B C4B 121.1(3) . . ? O1B C6B C7B 123.0(3) . . ? O1B C6B C5B 118.3(3) . . ? C7B C6B C5B 118.8(3) . . ? C6B C7B C8B 120.0(3) . . ? C9B C8B C7B 121.6(3) . . ? C8B C9B C4B 120.3(3) . . ? C6C O1C Yb2 121.5(2) . . ? C6C O1C Yb1 140.3(2) . . ? Yb2 O1C Yb1 93.20(7) . . ? C1C N1C C5C 119.4(3) . . ? C1C N1C Yb2 125.1(2) . . ? C5C N1C Yb2 115.0(2) . . ? N1C C1C C2C 122.7(3) . . ? C3C C2C C1C 118.6(3) . . ? C2C C3C C4C 120.2(3) . . ? C9C C4C C3C 123.3(3) . . ? C9C C4C C5C 119.7(3) . . ? C3C C4C C5C 117.0(3) . . ? N1C C5C C4C 122.1(3) . . ? N1C C5C C6C 117.7(3) . . ? C4C C5C C6C 120.2(3) . . ? O1C C6C C7C 124.6(3) . . ? O1C C6C C5C 117.1(3) . . ? C7C C6C C5C 118.3(3) . . ? O1C C6C Yb2 37.82(15) . . ? C7C C6C Yb2 161.8(2) . . ? C5C C6C Yb2 79.41(19) . . ? C6C C7C C8C 121.0(3) . . ? C9C C8C C7C 121.5(3) . . ? C8C C9C C4C 119.4(3) . . ? C6D O1D Yb2 125.6(7) . . ? C1D N1D C5D 118.5(6) . . ? C1D N1D Yb2 133.6(4) . . ? C5D N1D Yb2 107.8(4) . . ? N1D C1D C2D 123.7(8) . . ? C3D C2D C1D 117.9(12) . . ? C2D C3D C4D 123.1(15) . . ? C3D C4D C5D 116.0(11) . . ? C3D C4D C9D 129.4(12) . . ? C5D C4D C9D 114.6(9) . . ? C6D C5D N1D 118.0(6) . . ? C6D C5D C4D 121.0(7) . . ? N1D C5D C4D 120.8(7) . . ? C6D C5D Yb2 70.3(4) . . ? N1D C5D Yb2 47.7(3) . . ? C4D C5D Yb2 168.4(5) . . ? O1D C6D C5D 117.5(9) . . ? O1D C6D C7D 124.3(9) . . ? C5D C6D C7D 118.2(6) . . ? O1D C6D Yb2 33.5(5) . . ? C5D C6D Yb2 84.3(5) . . ? C7D C6D Yb2 157.2(6) . . ? C6D C7D C8D 123.6(10) . . ? C9D C8D C7D 117.7(14) . . ? C8D C9D C4D 124.8(15) . . ? C6D' O1D' Yb2 121.3(2) . . ? C1D' N1D' C5D' 119.0(3) . . ? C1D' N1D' Yb2 127.7(3) . . ? C5D' N1D' Yb2 113.2(2) . . ? N1D' C1D' C2D' 123.3(4) . . ? C3D' C2D' C1D' 117.5(4) . . ? C2D' C3D' C4D' 122.0(4) . . ? C3D' C4D' C9D' 125.0(4) . . ? C3D' C4D' C5D' 115.6(4) . . ? C9D' C4D' C5D' 119.4(4) . . ? N1D' C5D' C4D' 122.5(4) . . ? N1D' C5D' C6D' 117.4(3) . . ? C4D' C5D' C6D' 120.1(4) . . ? O1D' C6D' C7D' 124.0(4) . . ? O1D' C6D' C5D' 118.2(3) . . ? C7D' C6D' C5D' 117.8(3) . . ? O1D' C6D' Yb2 37.80(17) . . ? C7D' C6D' Yb2 161.2(3) . . ? C5D' C6D' Yb2 80.6(2) . . ? C6D' C7D' C8D' 121.0(4) . . ? C9D' C8D' C7D' 122.2(5) . . ? C8D' C9D' C4D' 119.5(5) . . ? C6E O1E Yb1 137.0(2) . . ? C6E O1E Yb3 123.6(2) . . ? Yb1 O1E Yb3 98.33(8) . . ? C1E N1E C5E 118.4(3) . . ? C1E N1E Yb3 127.0(2) . . ? C5E N1E Yb3 114.6(2) . . ? N1E C1E C2E 122.8(3) . . ? C3E C2E C1E 119.2(4) . . ? C2E C3E C4E 120.4(3) . . ? C3E C4E C9E 124.6(3) . . ? C3E C4E C5E 116.9(3) . . ? C9E C4E C5E 118.6(3) . . ? N1E C5E C4E 122.4(3) . . ? N1E C5E C6E 117.0(3) . . ? C4E C5E C6E 120.6(3) . . ? O1E C6E C7E 123.8(3) . . ? O1E C6E C5E 117.5(3) . . ? C7E C6E C5E 118.7(3) . . ? C6E C7E C8E 120.3(3) . . ? C9E C8E C7E 121.8(3) . . ? C8E C9E C4E 120.1(3) . . ? C6F O1F Yb1 139.9(2) . . ? C6F O1F Yb3 116.6(2) . . ? Yb1 O1F Yb3 96.98(8) . . ? C1F N1F C5F 119.3(4) . . ? C1F N1F Yb3 127.1(3) . . ? C5F N1F Yb3 110.7(3) . . ? N1F C1F C2F 122.8(5) . . ? C3F C2F C1F 117.9(5) . . ? C2F C3F C4F 122.6(4) . . ? C9F C4F C5F 118.8(4) . . ? C9F C4F C3F 126.8(4) . . ? C5F C4F C3F 114.4(4) . . ? N1F C5F C6F 117.7(3) . . ? N1F C5F C4F 122.9(4) . . ? C6F C5F C4F 119.4(4) . . ? N1F C5F Yb3 45.50(19) . . ? C6F C5F Yb3 74.7(2) . . ? C4F C5F Yb3 159.3(3) . . ? O1F C6F C7F 122.7(4) . . ? O1F C6F C5F 117.9(3) . . ? C7F C6F C5F 119.4(3) . . ? O1F C6F Yb3 41.18(16) . . ? C7F C6F Yb3 154.8(3) . . ? C5F C6F Yb3 79.4(2) . . ? C6F C7F C8F 119.4(4) . . ? C9F C8F C7F 121.6(4) . . ? C8F C9F C4F 121.4(4) . . ? C6G O1G Yb3 120.7(2) . . ? C6G O1G Yb1 139.8(2) . . ? Yb3 O1G Yb1 93.88(8) . . ? C1G N1G C5G 118.0(3) . . ? C1G N1G Yb3 125.9(3) . . ? C5G N1G Yb3 115.4(2) . . ? N1G C1G C2G 123.8(4) . . ? C3G C2G C1G 118.7(4) . . ? C2G C3G C4G 120.8(4) . . ? C9G C4G C3G 124.4(3) . . ? C9G C4G C5G 119.2(3) . . ? C3G C4G C5G 116.4(3) . . ? N1G C5G C4G 122.2(3) . . ? N1G C5G C6G 117.3(3) . . ? C4G C5G C6G 120.5(3) . . ? O1G C6G C7G 125.3(3) . . ? O1G C6G C5G 116.9(3) . . ? C7G C6G C5G 117.8(3) . . ? O1G C6G Yb3 38.28(14) . . ? C7G C6G Yb3 162.3(2) . . ? C5G C6G Yb3 78.9(2) . . ? C6G C7G C8G 121.5(3) . . ? C9G C8G C7G 121.2(4) . . ? C8G C9G C4G 119.7(3) . . ? C6H O1H Yb3 120.6(4) . . ? C1H N1H C5H 121.0(5) . . ? C1H N1H Yb3 129.0(4) . . ? C5H N1H Yb3 106.0(3) . . ? N1H C1H C2H 122.8(5) . . ? C3H C2H C1H 117.1(6) . . ? C2H C3H C4H 124.5(6) . . ? C3H C4H C9H 126.1(6) . . ? C3H C4H C5H 115.9(6) . . ? C9H C4H C5H 118.0(6) . . ? C4H C5H N1H 118.0(5) . . ? C4H C5H C6H 122.7(6) . . ? N1H C5H C6H 119.2(5) . . ? C4H C5H Yb3 164.4(5) . . ? N1H C5H Yb3 48.6(2) . . ? C6H C5H Yb3 71.6(3) . . ? O1H C6H C7H 124.5(5) . . ? O1H C6H C5H 118.7(5) . . ? C7H C6H C5H 116.7(5) . . ? O1H C6H Yb3 37.5(3) . . ? C7H C6H Yb3 160.6(4) . . ? C5H C6H Yb3 82.0(3) . . ? C6H C7H C8H 119.9(6) . . ? C9H C8H C7H 122.6(7) . . ? C8H C9H C4H 119.9(6) . . ? C6H' O1H' Yb3 121.1(5) . . ? C1H' N1H' C5H' 110.6(6) . . ? C1H' N1H' Yb3 128.1(4) . . ? C5H' N1H' Yb3 117.0(4) . . ? N1H' C1H' C2H' 127.0(7) . . ? C3H' C2H' C1H' 118.8(8) . . ? C2H' C3H' C4H' 118.3(8) . . ? C3H' C4H' C5H' 116.4(7) . . ? C3H' C4H' C9H' 124.7(7) . . ? C5H' C4H' C9H' 118.9(8) . . ? N1H' C5H' C4H' 127.2(7) . . ? N1H' C5H' C6H' 111.5(6) . . ? C4H' C5H' C6H' 119.8(6) . . ? O1H' C6H' C7H' 121.3(7) . . ? O1H' C6H' C5H' 119.7(6) . . ? C7H' C6H' C5H' 118.8(6) . . ? O1H' C6H' Yb3 38.0(3) . . ? C7H' C6H' Yb3 156.9(6) . . ? C5H' C6H' Yb3 82.0(4) . . ? C8H' C7H' C6H' 119.0(9) . . ? C9H' C8H' C7H' 123.7(10) . . ? C8H' C9H' C4H' 119.1(9) . . ? C6I O1I Yb1 125.0(4) . . ? C1I N1I C5I 117.8(6) . . ? C1I N1I Yb1 129.6(4) . . ? C5I N1I Yb1 112.6(4) . . ? N1I C1I C2I 122.0(6) . . ? C3I C2I C1I 121.5(7) . . ? C2I C3I C4I 118.5(6) . . ? C9I C4I C3I 126.6(6) . . ? C9I C4I C5I 117.4(7) . . ? C3I C4I C5I 115.9(6) . . ? N1I C5I C4I 124.2(6) . . ? N1I C5I C6I 116.4(5) . . ? C4I C5I C6I 119.4(6) . . ? O1I C6I C7I 122.8(6) . . ? O1I C6I C5I 118.2(5) . . ? C7I C6I C5I 118.9(5) . . ? O1I C6I Yb1 35.1(3) . . ? C7I C6I Yb1 157.4(5) . . ? C5I C6I Yb1 83.6(3) . . ? C6I C7I C8I 119.4(7) . . ? C9I C8I C7I 122.2(7) . . ? C8I C9I C4I 122.6(7) . . ? C6J O1J Yb1 123.9(4) . . ? C1J N1J C5J 118.0(7) . . ? C1J N1J Yb1 132.6(5) . . ? C5J N1J Yb1 109.4(5) . . ? N1J C1J C2J 125.0(8) . . ? C3J C2J C1J 116.8(8) . . ? C2J C3J C4J 123.3(9) . . ? C3J C4J C5J 116.9(8) . . ? C3J C4J C9J 126.3(8) . . ? C5J C4J C9J 116.8(8) . . ? C6J C5J N1J 117.9(6) . . ? C6J C5J C4J 122.1(7) . . ? N1J C5J C4J 119.9(8) . . ? O1J C6J C7J 125.5(6) . . ? O1J C6J C5J 118.0(5) . . ? C7J C6J C5J 116.5(6) . . ? O1J C6J Yb1 35.6(3) . . ? C7J C6J Yb1 158.9(5) . . ? C5J C6J Yb1 83.0(4) . . ? C8J C7J C6J 122.0(7) . . ? C9J C8J C7J 124.9(8) . . ? C8J C9J C4J 117.5(8) . . ? C1S O1S C2S 111.4(4) . . ? O1S C2S C2S 106.4(5) . 3_564 ? C3S O2S C4S 101.1(4) . . ? O2S C4S C4S 110.4(6) . 3_454 ? C4S' O2S' C3S' 113.7(7) . . ? C6S' O3S' C5S' 118.9(9) . . ? O2S' C4S' C5S' 119.8(6) . . ? O3S' C5S' C4S' 109.8(5) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 2.229 _refine_diff_density_min -1.220 _refine_diff_density_rms 0.133 _database_code_depnum_ccdc_archive 'CCDC 945670'