# 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_Gd8P6 _audit_update_record ; 2013-08-14 # Formatted by publCIF ; _audit_creation_date 2013-08-14 _audit_creation_method ; Olex2 1.2 (compiled 2013.04.25 svn.r2679, GUI svn.r4466) ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C88 H175 Gd8 O47 P6, 2(C3 H10 N)' _chemical_formula_sum 'C94 H195 Gd8 N2 O47 P6' _chemical_formula_weight 3549.33 _chemical_melting_point ? 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' Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.0956(4) _cell_length_b 24.0968(7) _cell_length_c 26.5567(8) _cell_angle_alpha 76.758(2) _cell_angle_beta 74.883(2) _cell_angle_gamma 82.741(2) _cell_volume 8455.2(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 14237 _cell_measurement_temperature 150.01(16) _cell_measurement_theta_max 28.3840 _cell_measurement_theta_min 3.4170 _exptl_absorpt_coefficient_mu 3.208 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.56983 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.394 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 3502 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.01 _exptl_special_details ? _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0380 _diffrn_reflns_av_unetI/netI 0.1002 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.984 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 47337 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.372 _diffrn_reflns_theta_min 3.065 _diffrn_ambient_temperature 150.01(16) _diffrn_detector_area_resol_mean 8.0714 _diffrn_measured_fraction_theta_full 0.9849 _diffrn_measured_fraction_theta_max 0.8207 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -94.00 12.00 1.0000 6.1700 omega____ theta____ kappa____ phi______ frames - -21.1798 -77.0000 30.0000 106 #__ type_ start__ end____ width___ exp.time_ 2 omega -94.00 12.00 1.0000 6.1700 omega____ theta____ kappa____ phi______ frames - -21.1798 -77.0000 150.0000 106 #__ type_ start__ end____ width___ exp.time_ 3 omega -94.00 12.00 1.0000 6.1700 omega____ theta____ kappa____ phi______ frames - -21.1798 -77.0000 -90.0000 106 ; _diffrn_measurement_device_type 'SuperNova, Single source at offset, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0067127000 _diffrn_orient_matrix_UB_12 0.0105063000 _diffrn_orient_matrix_UB_13 0.0216034000 _diffrn_orient_matrix_UB_21 0.0339319000 _diffrn_orient_matrix_UB_22 -0.0236374000 _diffrn_orient_matrix_UB_23 0.0053781000 _diffrn_orient_matrix_UB_31 0.0391695000 _diffrn_orient_matrix_UB_32 0.0158092000 _diffrn_orient_matrix_UB_33 -0.0174154000 _diffrn_radiation_monochromator mirror _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_source 'SuperNova (Mo) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_number_gt 22698 _reflns_number_total 34034 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; SHELXL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution 'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790' _refine_diff_density_max 2.990 _refine_diff_density_min -2.928 _refine_diff_density_rms 0.172 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1284 _refine_ls_number_reflns 34034 _refine_ls_number_restraints 109 _refine_ls_R_factor_all 0.0998 _refine_ls_R_factor_gt 0.0640 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.018 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+4.3989P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1503 _refine_ls_wR_factor_ref 0.1717 _refine_special_details ; Comments: Alerts Comments: PLAT602_ALERT_2_A: The structure contains large solvent accessible voids. However, the location of discrete solvent molecules could not be determined by simple refinement. The contents of the large voids on the crystal structure was determined using the solvent-masking procedure SQUEEZE. Ten isobutanol molecules (42 electron density count/molecule of isobutanol ) were found in the voids from the electron density count obtained for all the data (427). Correct formula including solvent contained in voids: _chemical_formula_moiety 'C88 H178 Gd8 O47 P6, 2(C3 H10 N),10(C4OH10)' _chemical_formula_sum 'C134 H298 Gd8 N2 O57 P6' _chemical_formula_weight 4293.64 _exptl_crystal_density_diffrn 1.686 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P-1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.132 0.000 0.500 1868 374 ' ' 2 0.045 0.079 0.030 10 2 ' ' 3 0.248 0.248 0.864 49 7 ' ' 4 0.253 0.407 0.586 41 7 ' ' 5 0.222 0.208 0.636 7 1 ' ' 6 0.251 0.353 0.944 12 2 ' ' 7 0.277 0.143 0.721 14 3 ' ' 8 0.333 0.457 0.748 21 4 ' ' 9 0.666 0.543 0.252 22 4 ' ' 10 0.752 0.752 0.136 49 7 ' ' 11 0.747 0.593 0.414 41 7 ' ' 12 0.723 0.857 0.280 14 4 ' ' 13 0.749 0.647 0.056 12 2 ' ' 14 0.778 0.791 0.364 7 1 ' ' 15 0.955 0.921 0.970 10 2 ' ' _platon_squeeze_details ? PLAT213_ALERT_2B, PLAT220_ALERT_2_B, PLAT230_ALERT_2_B, PLAT242_ALERT_2_B, PLAT342_ALERT_3_B: flags associated to the movement of pivalates in the structure resulting in high ADP for methyl groups due to the free rotation trough the quaternary carbon they are bound. Low ADPs are associated to the rigid quaternary carbon of pivalates. ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _atom_sites_solution_secondary ? 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_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Gd1 Gd 0.17430(4) 0.47291(2) 0.18318(2) 0.03963(14) Uani 1 1 d . . . . . Gd2 Gd 0.14105(4) 0.63776(2) 0.14183(2) 0.03687(13) Uani 1 1 d . . . . . Gd3 Gd 0.20062(4) 0.78587(2) 0.12596(2) 0.04012(14) Uani 1 1 d . . . . . Gd4 Gd 0.23598(4) 0.92420(2) 0.16826(2) 0.04469(15) Uani 1 1 d . . . . . Gd5 Gd 0.30186(3) 0.42310(2) 0.36033(2) 0.02835(11) Uani 1 1 d . . . . . Gd6 Gd 0.24731(3) 0.56955(2) 0.26547(2) 0.02511(11) Uani 1 1 d . . . . . Gd7 Gd 0.27639(3) 0.77302(2) 0.25926(2) 0.02775(11) Uani 1 1 d . . . . . Gd8 Gd 0.33927(4) 0.85820(2) 0.35461(2) 0.03839(13) Uani 1 1 d . . . . . P1 P 0.09397(18) 0.44471(11) 0.30393(9) 0.0321(6) Uani 1 1 d . . . . . P2 P 0.38022(19) 0.43428(11) 0.23991(9) 0.0360(6) Uani 1 1 d . . . . . P3 P 0.08282(16) 0.69275(11) 0.24180(9) 0.0315(6) Uani 1 1 d . . . . . P4 P 0.35417(17) 0.68807(11) 0.15957(9) 0.0327(6) Uani 1 1 d . . . . . P5 P 0.1562(2) 0.89816(11) 0.31147(11) 0.0406(6) Uani 1 1 d . . . . . P6 P 0.41788(19) 0.90189(11) 0.21332(11) 0.0403(6) Uani 1 1 d . . . . . O1 O 0.1814(6) 0.3835(3) 0.1564(3) 0.062(2) Uani 1 1 d . . . . . O1A O 0.4032(6) 0.9356(3) 0.3760(3) 0.059(2) Uani 1 1 d . . . . . O1H2 O 0.3816(4) 0.5850(3) 0.3015(2) 0.0388(16) Uani 1 1 d . . . . . H1HA H 0.4262 0.6026 0.2765 0.058 Uiso 1 1 d R U . . . H1HB H 0.4067 0.5527 0.3152 0.058 Uiso 1 1 d R U . . . O1OH O 0.2456(4) 0.5590(3) 0.1772(2) 0.0332(15) Uani 1 1 d . . . . . O1P1 O 0.1337(4) 0.5019(2) 0.2699(2) 0.0283(14) Uani 1 1 d . . . . . O1P2 O 0.3215(6) 0.4338(3) 0.2004(3) 0.0682(7) Uani 1 1 d . . . . . O1P3 O 0.0873(4) 0.7220(3) 0.1834(2) 0.0338(15) Uani 1 1 d . . . . . O1P4 O 0.2826(4) 0.6868(3) 0.1248(2) 0.0359(16) Uani 1 1 d . . . . . O1P5 O 0.1559(5) 0.9290(3) 0.2546(3) 0.0483(18) Uani 1 1 d . . . . . O1P6 O 0.3692(6) 0.9578(4) 0.1888(3) 0.0682(7) Uani 1 1 d . . . . . O2 O 0.0161(6) 0.4701(4) 0.1657(3) 0.063(2) Uani 1 1 d . . . . . O2H2 O 0.2254(5) 0.7168(2) 0.3493(2) 0.0372(16) Uani 1 1 d . . . . . H2HA H 0.2681 0.7177 0.3670 0.056 Uiso 1 1 d R U . . . H2HB H 0.2209 0.6821 0.3480 0.056 Uiso 1 1 d R U . . . O2OH O 0.1784(4) 0.8298(3) 0.2000(2) 0.0377(16) Uani 1 1 d . . . . . O2P1 O 0.1530(4) 0.4152(2) 0.3437(2) 0.0312(14) Uani 1 1 d . . . . . O2P2 O 0.3715(6) 0.3804(3) 0.2849(3) 0.0682(7) Uani 1 1 d . . . . . O2P3 O 0.1440(4) 0.7199(3) 0.2674(2) 0.0340(15) Uani 1 1 d . . . . . O2P4 O 0.3274(4) 0.7474(3) 0.1754(2) 0.0313(14) Uani 1 1 d . . . . . O2P5 O 0.2115(5) 0.9286(3) 0.3384(3) 0.0475(18) Uani 1 1 d . . . . . O2P6 O 0.4179(6) 0.9005(4) 0.2707(3) 0.0682(7) Uani 1 1 d . . . . . O3 O 0.0430(5) 0.5581(3) 0.1657(2) 0.0430(17) Uani 1 1 d . . . . . O3P1 O 0.0938(5) 0.4084(3) 0.2633(2) 0.0425(17) Uani 1 1 d . . . . . O3P2 O 0.3463(6) 0.4842(3) 0.2689(3) 0.0682(7) Uani 1 1 d . . . . . O3P3 O 0.1168(4) 0.6299(3) 0.2385(2) 0.0357(16) Uani 1 1 d . . . . . O3P4 O 0.3445(4) 0.6387(3) 0.2075(2) 0.0318(14) Uani 1 1 d . . . . . O3P5 O 0.2100(4) 0.8377(2) 0.3137(2) 0.0335(15) Uani 1 1 d . . . . . O3P6 O 0.3594(6) 0.8541(4) 0.2072(3) 0.0682(7) Uani 1 1 d . . . . . O4 O 0.2318(6) 0.5045(3) 0.0910(3) 0.054(2) Uani 1 1 d . . . . . O5 O 0.2117(6) 0.5978(4) 0.0676(2) 0.053(2) Uani 1 1 d . . . . . O6 O 0.0191(6) 0.6771(3) 0.0933(3) 0.062(2) Uani 1 1 d . . . . . O7 O 0.1406(5) 0.7331(3) 0.0745(3) 0.0506(19) Uani 1 1 d . . . . . O8 O 0.0702(6) 0.8522(4) 0.1142(3) 0.060(2) Uani 1 1 d . . . . . O9 O 0.0914(6) 0.9305(4) 0.1402(3) 0.072(3) Uani 1 1 d . . . . . O10 O 0.2937(6) 0.8194(4) 0.0390(3) 0.064(2) Uani 1 1 d . . . . . O11 O 0.2954(5) 0.8743(3) 0.0939(3) 0.0433(18) Uani 1 1 d . . . . . O12 O 0.2725(7) 1.0044(4) 0.0933(4) 0.075(3) Uani 1 1 d . . . . . O13 O 0.1817(6) 1.0255(3) 0.1672(4) 0.070(2) Uani 1 1 d . . . . . O14 O 0.2832(5) 0.3222(3) 0.3970(2) 0.0388(16) Uani 1 1 d . . . . . O15 O 0.2486(5) 0.3815(3) 0.4516(2) 0.0453(18) Uani 1 1 d . . . . . O16 O 0.4598(5) 0.3919(3) 0.3795(3) 0.0477(18) Uani 1 1 d . . . . . O17 O 0.4165(5) 0.4831(3) 0.3747(3) 0.0380(16) Uani 1 1 d . . . . . O18 O 0.2174(4) 0.5159(2) 0.3629(2) 0.0238(13) Uani 1 1 d . . . . . O19 O 0.1698(5) 0.6067(3) 0.3471(2) 0.0346(15) Uani 1 1 d . . . . . O20 O 0.4194(4) 0.7066(3) 0.2735(3) 0.0363(15) Uani 1 1 d . . . . . O21 O 0.4050(4) 0.7786(2) 0.3122(2) 0.0332(15) Uani 1 1 d . . . . . O22 O 0.2705(5) 0.7733(3) 0.4177(3) 0.0445(18) Uani 1 1 d . . . . . O23 O 0.2500(6) 0.8522(3) 0.4490(3) 0.059(2) Uani 1 1 d . . . . . O24 O 0.4807(6) 0.8513(3) 0.3899(3) 0.063(2) Uani 1 1 d . . . . . N2 N 0.2200(10) 0.3045(5) 0.2932(5) 0.113(3) Uani 1 1 d . U . . . H2A H 0.2330 0.3057 0.2584 0.136 Uiso 1 1 calc R U . . . H2B H 0.2732 0.3125 0.3016 0.136 Uiso 1 1 calc R U . . . H2C H 0.1705 0.3300 0.3020 0.136 Uiso 1 1 calc R U . . . N5 N 0.4795(10) 0.2788(5) 0.2954(5) 0.113(3) Uani 1 1 d D U . . . H5A H 0.4170 0.2927 0.3015 0.136 Uiso 1 1 calc R U . . . H5B H 0.4899 0.2562 0.2720 0.136 Uiso 1 1 calc R U . . . H5C H 0.5188 0.3075 0.2824 0.136 Uiso 1 1 calc R U . . . C1 C 0.2504(14) 0.3562(8) 0.1207(8) 0.146(6) Uani 1 1 d D U . . . H1A H 0.2842 0.3240 0.1398 0.175 Uiso 1 1 calc R U . . . H1B H 0.2988 0.3825 0.0985 0.175 Uiso 1 1 calc R U . . . C1P1 C -0.0327(7) 0.4613(4) 0.3406(4) 0.037(2) Uani 1 1 d . . . . . C1P2 C 0.5103(7) 0.4431(5) 0.2053(4) 0.049(3) Uani 1 1 d . . . . . C1P3 C -0.0479(6) 0.6977(5) 0.2773(4) 0.041(3) Uani 1 1 d . . . . . C1P4 C 0.4794(7) 0.6866(5) 0.1185(4) 0.042(3) Uani 1 1 d . . . . . C1P5 C 0.0302(8) 0.8900(4) 0.3501(4) 0.047(3) Uani 1 1 d . . . . . C1P6 C 0.5456(7) 0.8946(5) 0.1745(4) 0.047(3) Uani 1 1 d . . . . . C2 C 0.1962(15) 0.3356(8) 0.0859(7) 0.146(6) Uani 1 1 d D . . . . H2 H 0.1587 0.3039 0.1092 0.175 Uiso 1 1 calc R U . . . C2P1 C -0.0966(7) 0.4821(4) 0.3008(4) 0.045(3) Uani 1 1 d . . . . . H2PA H -0.0705 0.5154 0.2758 0.068 Uiso 1 1 calc R U . . . H2PB H -0.1627 0.4916 0.3194 0.068 Uiso 1 1 calc R U . . . H2PC H -0.0971 0.4525 0.2821 0.068 Uiso 1 1 calc R U . . . C2P2 C 0.5152(8) 0.4988(5) 0.1636(4) 0.052(3) Uani 1 1 d . . . . . H2PD H 0.4781 0.4966 0.1386 0.078 Uiso 1 1 calc R U . . . H2PE H 0.5825 0.5046 0.1451 0.078 Uiso 1 1 calc R U . . . H2PF H 0.4879 0.5302 0.1808 0.078 Uiso 1 1 calc R U . . . C2P3 C -0.0926(7) 0.7586(4) 0.2606(5) 0.055(3) Uani 1 1 d . . . . . H2PG H -0.0584 0.7853 0.2699 0.082 Uiso 1 1 calc R U . . . H2PH H -0.1610 0.7613 0.2787 0.082 Uiso 1 1 calc R U . . . H2PI H -0.0863 0.7673 0.2228 0.082 Uiso 1 1 calc R U . . . C2P4 C 0.4928(8) 0.6392(5) 0.0856(4) 0.060(3) Uani 1 1 d . . . . . H2PJ H 0.4815 0.6028 0.1094 0.090 Uiso 1 1 calc R U . . . H2PK H 0.5586 0.6382 0.0635 0.090 Uiso 1 1 calc R U . . . H2PL H 0.4464 0.6474 0.0635 0.090 Uiso 1 1 calc R U . . . C2P5 C -0.0221(9) 0.9500(5) 0.3506(5) 0.070(4) Uani 1 1 d . . . . . H2PM H 0.0108 0.9709 0.3670 0.106 Uiso 1 1 calc R U . . . H2PN H -0.0893 0.9467 0.3705 0.106 Uiso 1 1 calc R U . . . H2PO H -0.0204 0.9699 0.3147 0.106 Uiso 1 1 calc R U . . . C2P6 C 0.5936(8) 0.8380(5) 0.1972(5) 0.063(3) Uani 1 1 d . . . . . H2PP H 0.5930 0.8367 0.2337 0.095 Uiso 1 1 calc R U . . . H2PQ H 0.6604 0.8340 0.1770 0.095 Uiso 1 1 calc R U . . . H2PR H 0.5579 0.8075 0.1954 0.095 Uiso 1 1 calc R U . . . C3 C 0.1204(16) 0.3807(9) 0.0663(9) 0.203(11) Uani 1 1 d D U . . . H3A H 0.0741 0.3922 0.0963 0.304 Uiso 1 1 calc R U . . . H3B H 0.0862 0.3649 0.0466 0.304 Uiso 1 1 calc R U . . . H3C H 0.1533 0.4133 0.0438 0.304 Uiso 1 1 calc R U . . . C3P1 C -0.0303(7) 0.5041(5) 0.3718(4) 0.049(3) Uani 1 1 d . . . . . H3PA H 0.0096 0.4887 0.3968 0.074 Uiso 1 1 calc R U . . . H3PB H -0.0961 0.5137 0.3908 0.074 Uiso 1 1 calc R U . . . H3PC H -0.0029 0.5378 0.3483 0.074 Uiso 1 1 calc R U . . . C3P2 C 0.5660(8) 0.4448(6) 0.2467(5) 0.065(3) Uani 1 1 d . . . . . H3PD H 0.5386 0.4760 0.2641 0.097 Uiso 1 1 calc R U . . . H3PE H 0.6342 0.4498 0.2296 0.097 Uiso 1 1 calc R U . . . H3PF H 0.5604 0.4095 0.2726 0.097 Uiso 1 1 calc R U . . . C3P3 C -0.0559(8) 0.6811(5) 0.3377(4) 0.056(3) Uani 1 1 d . . . . . H3PG H -0.0277 0.6428 0.3466 0.083 Uiso 1 1 calc R U . . . H3PH H -0.1239 0.6833 0.3565 0.083 Uiso 1 1 calc R U . . . H3PI H -0.0209 0.7069 0.3478 0.083 Uiso 1 1 calc R U . . . C3P4 C 0.5520(7) 0.6761(6) 0.1547(4) 0.063(3) Uani 1 1 d . . . . . H3PJ H 0.5415 0.7062 0.1743 0.094 Uiso 1 1 calc R U . . . H3PK H 0.6183 0.6755 0.1333 0.094 Uiso 1 1 calc R U . . . H3PL H 0.5415 0.6401 0.1792 0.094 Uiso 1 1 calc R U . . . C3P5 C 0.0284(8) 0.8575(5) 0.4049(5) 0.068(4) Uani 1 1 d . . . . . H3PM H 0.0623 0.8206 0.4033 0.102 Uiso 1 1 calc R U . . . H3PN H -0.0387 0.8530 0.4246 0.102 Uiso 1 1 calc R U . . . H3PO H 0.0603 0.8779 0.4222 0.102 Uiso 1 1 calc R U . . . C3P6 C 0.6013(9) 0.9429(6) 0.1783(5) 0.077(4) Uani 1 1 d . . . . . H3PP H 0.5703 0.9790 0.1645 0.116 Uiso 1 1 calc R U . . . H3PQ H 0.6681 0.9395 0.1580 0.116 Uiso 1 1 calc R U . . . H3PR H 0.6007 0.9409 0.2149 0.116 Uiso 1 1 calc R U . . . C4P1 C -0.0703(8) 0.4055(5) 0.3794(4) 0.054(3) Uani 1 1 d . . . . . H4PA H -0.0693 0.3768 0.3595 0.080 Uiso 1 1 calc R U . . . H4PB H -0.1364 0.4130 0.3992 0.080 Uiso 1 1 calc R U . . . H4PC H -0.0284 0.3923 0.4037 0.080 Uiso 1 1 calc R U . . . C4P2 C 0.5482(9) 0.3918(5) 0.1786(4) 0.068(4) Uani 1 1 d . . . . . H4PD H 0.5409 0.3571 0.2052 0.102 Uiso 1 1 calc R U . . . H4PE H 0.6165 0.3950 0.1607 0.102 Uiso 1 1 calc R U . . . H4PF H 0.5109 0.3913 0.1532 0.102 Uiso 1 1 calc R U . . . C4P3 C -0.1020(7) 0.6557(5) 0.2597(5) 0.054(3) Uani 1 1 d . . . . . H4PG H -0.0957 0.6663 0.2220 0.081 Uiso 1 1 calc R U . . . H4PH H -0.1705 0.6572 0.2779 0.081 Uiso 1 1 calc R U . . . H4PI H -0.0732 0.6175 0.2685 0.081 Uiso 1 1 calc R U . . . C4P4 C 0.4971(8) 0.7450(5) 0.0789(4) 0.061(3) Uani 1 1 d . . . . . H4PJ H 0.4512 0.7521 0.0567 0.092 Uiso 1 1 calc R U . . . H4PK H 0.5631 0.7440 0.0571 0.092 Uiso 1 1 calc R U . . . H4PL H 0.4881 0.7749 0.0985 0.092 Uiso 1 1 calc R U . . . C4P5 C -0.0216(8) 0.8584(5) 0.3248(5) 0.064(3) Uani 1 1 d . . . . . H4PM H -0.0220 0.8792 0.2894 0.096 Uiso 1 1 calc R U . . . H4PN H -0.0881 0.8541 0.3455 0.096 Uiso 1 1 calc R U . . . H4PO H 0.0118 0.8213 0.3232 0.096 Uiso 1 1 calc R U . . . C4P6 C 0.5440(9) 0.8986(6) 0.1164(5) 0.071(4) Uani 1 1 d . . . . . H4PP H 0.5071 0.8688 0.1143 0.106 Uiso 1 1 calc R U . . . H4PQ H 0.6103 0.8945 0.0955 0.106 Uiso 1 1 calc R U . . . H4PR H 0.5137 0.9351 0.1031 0.106 Uiso 1 1 calc R U . . . C5 C -0.0090(9) 0.5236(6) 0.1581(4) 0.058(3) Uani 1 1 d . . . . . C6 C -0.1013(9) 0.5431(6) 0.1372(5) 0.065(4) Uani 1 1 d . . . . . C7 C -0.0643(12) 0.5586(7) 0.0748(5) 0.109(6) Uani 1 1 d . . . . . H7A H -0.0274 0.5261 0.0622 0.164 Uiso 1 1 calc R U . . . H7B H -0.0229 0.5900 0.0649 0.164 Uiso 1 1 calc R U . . . H7C H -0.1198 0.5692 0.0592 0.164 Uiso 1 1 calc R U . . . C8 C -0.1564(10) 0.5943(7) 0.1604(6) 0.097(5) Uani 1 1 d . . . . . H8A H -0.2132 0.6068 0.1462 0.145 Uiso 1 1 calc R U . . . H8B H -0.1135 0.6249 0.1511 0.145 Uiso 1 1 calc R U . . . H8C H -0.1768 0.5830 0.1985 0.145 Uiso 1 1 calc R U . . . C9 C -0.1705(10) 0.4943(6) 0.1512(6) 0.099(6) Uani 1 1 d . . . . . H9A H -0.1371 0.4630 0.1352 0.148 Uiso 1 1 calc R U . . . H9B H -0.2283 0.5078 0.1380 0.148 Uiso 1 1 calc R U . . . H9C H -0.1894 0.4815 0.1892 0.148 Uiso 1 1 calc R U . . . C10 C 0.2437(8) 0.5506(5) 0.0568(4) 0.045(3) Uani 1 1 d . . . . . C11 C 0.2968(12) 0.5480(7) 0.0010(5) 0.086(5) Uani 1 1 d . . . . . C12 C 0.3753(14) 0.5897(10) -0.0163(5) 0.168(11) Uani 1 1 d . . . . . H12A H 0.3456 0.6272 -0.0132 0.252 Uiso 1 1 calc R U . . . H12B H 0.4093 0.5898 -0.0527 0.252 Uiso 1 1 calc R U . . . H12C H 0.4212 0.5787 0.0059 0.252 Uiso 1 1 calc R U . . . C13 C 0.2214(13) 0.5595(9) -0.0313(5) 0.140(8) Uani 1 1 d . . . . . H13A H 0.1745 0.5308 -0.0178 0.211 Uiso 1 1 calc R U . . . H13B H 0.2533 0.5585 -0.0678 0.211 Uiso 1 1 calc R U . . . H13C H 0.1880 0.5964 -0.0292 0.211 Uiso 1 1 calc R U . . . C14 C 0.3535(17) 0.4884(9) -0.0023(7) 0.177(11) Uani 1 1 d . . . . . H14A H 0.4006 0.4815 0.0192 0.265 Uiso 1 1 calc R U . . . H14B H 0.3872 0.4880 -0.0387 0.265 Uiso 1 1 calc R U . . . H14C H 0.3077 0.4591 0.0104 0.265 Uiso 1 1 calc R U . . . C15 C 0.0651(9) 0.7209(5) 0.0640(4) 0.059(3) Uani 1 1 d . . . . . C16 C 0.0318(13) 0.7545(7) 0.0141(6) 0.096(6) Uani 1 1 d . . . . . C17 C -0.0795(13) 0.7593(8) 0.0258(7) 0.136(7) Uani 1 1 d . U . . . H17A H -0.1000 0.7760 -0.0065 0.204 Uiso 1 1 calc R U . . . H17B H -0.1056 0.7829 0.0515 0.204 Uiso 1 1 calc R U . . . H17C H -0.1036 0.7219 0.0396 0.204 Uiso 1 1 calc R U . . . C18 C 0.0680(16) 0.7184(7) -0.0254(6) 0.137(8) Uani 1 1 d . . . . . H18A H 0.0509 0.7371 -0.0582 0.206 Uiso 1 1 calc R U . . . H18B H 0.0386 0.6824 -0.0124 0.206 Uiso 1 1 calc R U . . . H18C H 0.1384 0.7120 -0.0316 0.206 Uiso 1 1 calc R U . . . C19 C 0.0767(12) 0.8093(6) -0.0074(5) 0.094(5) Uani 1 1 d . . . . . H19A H 0.1470 0.8031 -0.0131 0.141 Uiso 1 1 calc R U . . . H19B H 0.0524 0.8342 0.0174 0.141 Uiso 1 1 calc R U . . . H19C H 0.0601 0.8266 -0.0406 0.141 Uiso 1 1 calc R U . . . C20 C 0.0433(9) 0.8997(7) 0.1254(5) 0.066(4) Uani 1 1 d . . . . . C21 C -0.0633(12) 0.9280(7) 0.1197(7) 0.108(4) Uani 1 1 d . . . . . C22 C -0.0654(9) 0.9849(5) 0.0976(5) 0.0682(7) Uani 1 1 d . . . . . H22A H -0.1324 0.9997 0.0992 0.102 Uiso 1 1 calc R U . . . H22B H -0.0286 0.9906 0.0611 0.102 Uiso 1 1 calc R U . . . H22C H -0.0366 1.0046 0.1169 0.102 Uiso 1 1 calc R U . . . C23 C -0.1235(9) 0.9315(5) 0.1820(5) 0.0682(7) Uani 1 1 d . . . . . H23A H -0.0891 0.9541 0.1959 0.102 Uiso 1 1 calc R U . . . H23B H -0.1274 0.8937 0.2037 0.102 Uiso 1 1 calc R U . . . H23C H -0.1888 0.9488 0.1823 0.102 Uiso 1 1 calc R U . . . C24 C -0.1201(9) 0.8810(5) 0.1058(5) 0.0682(7) Uani 1 1 d . . . . . H24A H -0.1887 0.8932 0.1102 0.102 Uiso 1 1 calc R U . . . H24B H -0.1129 0.8448 0.1294 0.102 Uiso 1 1 calc R U . . . H24C H -0.0921 0.8771 0.0696 0.102 Uiso 1 1 calc R U . . . C25 C 0.3119(8) 0.8671(5) 0.0472(4) 0.051(3) Uani 1 1 d . . . . . C26 C 0.3467(10) 0.9139(6) -0.0026(5) 0.068(4) Uani 1 1 d . . . . . C27 C 0.2553(11) 0.9548(6) -0.0104(6) 0.102(6) Uani 1 1 d . . . . . H27A H 0.2288 0.9710 0.0207 0.153 Uiso 1 1 calc R U . . . H27B H 0.2063 0.9339 -0.0157 0.153 Uiso 1 1 calc R U . . . H27C H 0.2742 0.9848 -0.0410 0.153 Uiso 1 1 calc R U . . . C28 C 0.4260(10) 0.9473(6) 0.0054(5) 0.081(4) Uani 1 1 d . . . . . H28A H 0.4436 0.9777 -0.0249 0.122 Uiso 1 1 calc R U . . . H28B H 0.4832 0.9220 0.0092 0.122 Uiso 1 1 calc R U . . . H28C H 0.4007 0.9628 0.0369 0.122 Uiso 1 1 calc R U . . . C29 C 0.3844(13) 0.8874(7) -0.0520(5) 0.119(7) Uani 1 1 d . . . . . H29A H 0.3345 0.8654 -0.0550 0.179 Uiso 1 1 calc R U . . . H29B H 0.4427 0.8629 -0.0488 0.179 Uiso 1 1 calc R U . . . H29C H 0.3995 0.9171 -0.0832 0.179 Uiso 1 1 calc R U . . . C30 C 0.2259(12) 1.0413(6) 0.1199(7) 0.086(5) Uani 1 1 d . . . . . C31 C 0.2254(12) 1.1015(7) 0.0886(7) 0.108(4) Uani 1 1 d . . . . . C32 C 0.2696(9) 1.1131(5) 0.0328(5) 0.0682(7) Uani 1 1 d . . . . . H32A H 0.2236 1.1073 0.0137 0.102 Uiso 1 1 calc R U . . . H32B H 0.3275 1.0878 0.0254 0.102 Uiso 1 1 calc R U . . . H32C H 0.2875 1.1519 0.0217 0.102 Uiso 1 1 calc R U . . . C33 C 0.1453(9) 1.1371(5) 0.1108(5) 0.0682(7) Uani 1 1 d . . . . . H33A H 0.1401 1.1322 0.1483 0.102 Uiso 1 1 calc R U . . . H33B H 0.0855 1.1270 0.1053 0.102 Uiso 1 1 calc R U . . . H33C H 0.1559 1.1763 0.0938 0.102 Uiso 1 1 calc R U . . . C34 C 0.3252(9) 1.1279(5) 0.1055(5) 0.0682(7) Uani 1 1 d . . . . . H34A H 0.3340 1.1667 0.0868 0.102 Uiso 1 1 calc R U . . . H34B H 0.3848 1.1047 0.0955 0.102 Uiso 1 1 calc R U . . . H34C H 0.3098 1.1263 0.1432 0.102 Uiso 1 1 calc R U . . . C35 C 0.2606(7) 0.3307(4) 0.4439(4) 0.039(2) Uani 1 1 d . . . . . C36 C 0.2482(9) 0.2826(5) 0.4920(4) 0.052(3) Uani 1 1 d . . . . . C37 C 0.1435(13) 0.2890(6) 0.5252(6) 0.112(4) Uani 1 1 d . . . . . H37A H 0.1333 0.2585 0.5560 0.168 Uiso 1 1 calc R U . . . H37B H 0.0980 0.2876 0.5042 0.168 Uiso 1 1 calc R U . . . H37C H 0.1329 0.3250 0.5363 0.168 Uiso 1 1 calc R U . . . C38 C 0.3239(13) 0.2830(6) 0.5205(6) 0.112(4) Uani 1 1 d . . . . . H38A H 0.3879 0.2772 0.4977 0.168 Uiso 1 1 calc R U . . . H38B H 0.3149 0.2529 0.5517 0.168 Uiso 1 1 calc R U . . . H38C H 0.3187 0.3191 0.5309 0.168 Uiso 1 1 calc R U . . . C39 C 0.2583(14) 0.2239(6) 0.4767(6) 0.112(4) Uani 1 1 d . . . . . H39A H 0.3209 0.2192 0.4523 0.168 Uiso 1 1 calc R U . . . H39B H 0.2064 0.2216 0.4602 0.168 Uiso 1 1 calc R U . . . H39C H 0.2540 0.1943 0.5082 0.168 Uiso 1 1 calc R U . . . C40 C 0.4742(7) 0.4398(4) 0.3857(4) 0.036(2) Uani 1 1 d . . . . . C41 C 0.5625(8) 0.4464(5) 0.4070(5) 0.058(3) Uani 1 1 d . . . . . C42 C 0.5869(10) 0.5078(5) 0.3962(6) 0.088(5) Uani 1 1 d . . . . . H42A H 0.5296 0.5305 0.4107 0.133 Uiso 1 1 calc R U . . . H42B H 0.6076 0.5218 0.3584 0.133 Uiso 1 1 calc R U . . . H42C H 0.6391 0.5103 0.4125 0.133 Uiso 1 1 calc R U . . . C43 C 0.5271(13) 0.4227(7) 0.4686(6) 0.120(7) Uani 1 1 d . . . . . H43A H 0.5077 0.3845 0.4747 0.179 Uiso 1 1 calc R U . . . H43B H 0.4720 0.4467 0.4833 0.179 Uiso 1 1 calc R U . . . H43C H 0.5799 0.4225 0.4853 0.179 Uiso 1 1 calc R U . . . C44 C 0.6515(9) 0.4108(6) 0.3798(7) 0.104(6) Uani 1 1 d . . . . . H44A H 0.7056 0.4102 0.3956 0.156 Uiso 1 1 calc R U . . . H44B H 0.6704 0.4276 0.3425 0.156 Uiso 1 1 calc R U . . . H44C H 0.6340 0.3725 0.3842 0.156 Uiso 1 1 calc R U . . . C45 C 0.1836(6) 0.5615(4) 0.3800(3) 0.0262(19) Uani 1 1 d . . . . . C46 C 0.1611(7) 0.5625(4) 0.4398(3) 0.033(2) Uani 1 1 d . . . . . C47 C 0.0687(7) 0.5997(4) 0.4553(4) 0.040(2) Uani 1 1 d . . . . . H47A H 0.0564 0.6008 0.4923 0.061 Uiso 1 1 calc R U . . . H47B H 0.0141 0.5844 0.4491 0.061 Uiso 1 1 calc R U . . . H47C H 0.0766 0.6377 0.4342 0.061 Uiso 1 1 calc R U . . . C48 C 0.2516(8) 0.5843(5) 0.4487(4) 0.050(3) Uani 1 1 d . . . . . H48A H 0.2617 0.6221 0.4276 0.075 Uiso 1 1 calc R U . . . H48B H 0.3085 0.5593 0.4383 0.075 Uiso 1 1 calc R U . . . H48C H 0.2414 0.5852 0.4856 0.075 Uiso 1 1 calc R U . . . C49 C 0.1477(8) 0.5012(4) 0.4734(4) 0.045(3) Uani 1 1 d . . . . . H49A H 0.2052 0.4769 0.4622 0.067 Uiso 1 1 calc R U . . . H49B H 0.0910 0.4869 0.4684 0.067 Uiso 1 1 calc R U . . . H49C H 0.1387 0.5018 0.5104 0.067 Uiso 1 1 calc R U . . . C50 C 0.4484(6) 0.7312(4) 0.3041(3) 0.028(2) Uani 1 1 d . . . . . C51 C 0.5300(7) 0.7032(4) 0.3316(4) 0.038(2) Uani 1 1 d . . . . . C52 C 0.5920(8) 0.6594(5) 0.3011(5) 0.067(4) Uani 1 1 d . . . . . H52A H 0.5510 0.6307 0.3004 0.101 Uiso 1 1 calc R U . . . H52B H 0.6434 0.6417 0.3183 0.101 Uiso 1 1 calc R U . . . H52C H 0.6208 0.6781 0.2652 0.101 Uiso 1 1 calc R U . . . C53 C 0.4798(9) 0.6756(7) 0.3867(5) 0.096(6) Uani 1 1 d . . . . . H53A H 0.4399 0.7041 0.4045 0.144 Uiso 1 1 calc R U . . . H53B H 0.5283 0.6576 0.4059 0.144 Uiso 1 1 calc R U . . . H53C H 0.4388 0.6474 0.3852 0.144 Uiso 1 1 calc R U . . . C54 C 0.5982(8) 0.7454(4) 0.3330(5) 0.064(4) Uani 1 1 d . . . . . H54A H 0.6291 0.7633 0.2972 0.096 Uiso 1 1 calc R U . . . H54B H 0.6478 0.7259 0.3509 0.096 Uiso 1 1 calc R U . . . H54C H 0.5615 0.7739 0.3517 0.096 Uiso 1 1 calc R U . . . C55 C 0.2416(8) 0.7993(5) 0.4574(4) 0.049(3) Uani 1 1 d . . . . . C56 C 0.1979(11) 0.7667(5) 0.5134(4) 0.064(4) Uani 1 1 d . . . . . C57 C 0.1074(14) 0.7356(6) 0.5100(6) 0.117(6) Uani 1 1 d . . . . . H57A H 0.0594 0.7636 0.4976 0.175 Uiso 1 1 calc R U . . . H57B H 0.0781 0.7142 0.5447 0.175 Uiso 1 1 calc R U . . . H57C H 0.1302 0.7101 0.4857 0.175 Uiso 1 1 calc R U . . . C58 C 0.2769(14) 0.7234(8) 0.5281(7) 0.143(8) Uani 1 1 d . U . . . H58A H 0.2954 0.6985 0.5031 0.215 Uiso 1 1 calc R U . . . H58B H 0.2528 0.7014 0.5632 0.215 Uiso 1 1 calc R U . . . H58C H 0.3332 0.7425 0.5274 0.215 Uiso 1 1 calc R U . . . C59 C 0.1631(13) 0.8028(6) 0.5523(5) 0.114(7) Uani 1 1 d . . . . . H59A H 0.2168 0.8226 0.5540 0.171 Uiso 1 1 calc R U . . . H59B H 0.1373 0.7795 0.5866 0.171 Uiso 1 1 calc R U . . . H59C H 0.1123 0.8301 0.5420 0.171 Uiso 1 1 calc R U . . . C60 C 0.4742(11) 0.9038(5) 0.3894(5) 0.067(4) Uani 1 1 d . . . . . C61 C 0.5554(13) 0.9283(6) 0.4071(8) 0.106(6) Uani 1 1 d . . . . . C62 C 0.5425(9) 0.9891(5) 0.3987(5) 0.0682(7) Uani 1 1 d . . . . . H62A H 0.4766 1.0003 0.4162 0.102 Uiso 1 1 calc R U . . . H62B H 0.5538 1.0050 0.3612 0.102 Uiso 1 1 calc R U . . . H62C H 0.5886 1.0030 0.4131 0.102 Uiso 1 1 calc R U . . . C63 C 0.5362(9) 0.9018(5) 0.4691(5) 0.0682(7) Uani 1 1 d . . . . . H63A H 0.5364 0.8609 0.4748 0.102 Uiso 1 1 calc R U . . . H63B H 0.4734 0.9169 0.4871 0.102 Uiso 1 1 calc R U . . . H63C H 0.5871 0.9115 0.4828 0.102 Uiso 1 1 calc R U . . . C64 C 0.6498(9) 0.9025(5) 0.3873(5) 0.0682(7) Uani 1 1 d . . . . . H64A H 0.6965 0.9130 0.4035 0.102 Uiso 1 1 calc R U . . . H64B H 0.6694 0.9154 0.3494 0.102 Uiso 1 1 calc R U . . . H64C H 0.6473 0.8617 0.3957 0.102 Uiso 1 1 calc R U . . . C65 C 0.570(2) 0.2808(10) 0.3561(11) 0.261(8) Uani 1 1 d D U . . . H65A H 0.6338 0.2765 0.3325 0.392 Uiso 1 1 calc R U . . . H65B H 0.5753 0.2684 0.3923 0.392 Uiso 1 1 calc R U . . . H65C H 0.5459 0.3202 0.3502 0.392 Uiso 1 1 calc R U . . . C66 C 0.5010(19) 0.2457(10) 0.3456(9) 0.231(14) Uani 1 1 d D U . . . H66 H 0.4398 0.2493 0.3729 0.277 Uiso 1 1 calc R U . . . C67 C 0.535(2) 0.1826(9) 0.3559(11) 0.261(8) Uani 1 1 d D U . . . H67A H 0.5338 0.1695 0.3930 0.392 Uiso 1 1 calc R U . . . H67B H 0.6005 0.1771 0.3349 0.392 Uiso 1 1 calc R U . . . H67C H 0.4913 0.1613 0.3465 0.392 Uiso 1 1 calc R U . . . C68 C 0.0891(19) 0.2586(12) 0.3561(11) 0.261(8) Uani 1 1 d D U . . . H68A H 0.0548 0.2849 0.3327 0.392 Uiso 1 1 calc R U . . . H68B H 0.0950 0.2764 0.3839 0.392 Uiso 1 1 calc R U . . . H68C H 0.0531 0.2251 0.3715 0.392 Uiso 1 1 calc R U . . . C69 C 0.1899(16) 0.2420(9) 0.3251(9) 0.147(8) Uani 1 1 d D U . . . H69 H 0.2353 0.2186 0.3451 0.177 Uiso 1 1 calc R U . . . C70 C 0.171(2) 0.2201(12) 0.2777(10) 0.261(8) Uani 1 1 d D U . . . H70A H 0.1367 0.1859 0.2913 0.392 Uiso 1 1 calc R U . . . H70B H 0.2335 0.2119 0.2542 0.392 Uiso 1 1 calc R U . . . H70C H 0.1329 0.2489 0.2586 0.392 Uiso 1 1 calc R U . . . C4 C 0.2668(17) 0.3108(11) 0.0423(9) 0.238(13) Uani 1 1 d D U . . . H4A H 0.3091 0.3395 0.0197 0.357 Uiso 1 1 calc R U . . . H4B H 0.2304 0.2980 0.0216 0.357 Uiso 1 1 calc R U . . . H4C H 0.3058 0.2791 0.0576 0.357 Uiso 1 1 calc R U . . . 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 0.0500(3) 0.0532(3) 0.0190(2) -0.0076(2) -0.0079(2) -0.0163(3) Gd2 0.0337(3) 0.0560(3) 0.0208(2) 0.0055(2) -0.0114(2) -0.0171(2) Gd3 0.0334(3) 0.0530(3) 0.0297(3) 0.0154(2) -0.0150(2) -0.0153(2) Gd4 0.0395(3) 0.0421(3) 0.0423(3) 0.0155(2) -0.0138(2) -0.0021(2) Gd5 0.0315(3) 0.0333(3) 0.0192(2) -0.00470(19) -0.00520(18) -0.00145(19) Gd6 0.0227(2) 0.0370(3) 0.0143(2) -0.00148(18) -0.00317(16) -0.00680(18) Gd7 0.0233(2) 0.0309(3) 0.0256(2) 0.00532(19) -0.00857(18) -0.00400(18) Gd8 0.0472(3) 0.0269(3) 0.0413(3) 0.0008(2) -0.0163(2) -0.0063(2) P1 0.0360(14) 0.0405(15) 0.0204(12) -0.0021(10) -0.0063(10) -0.0141(11) P2 0.0381(15) 0.0453(16) 0.0201(12) -0.0082(11) 0.0014(10) -0.0021(12) P3 0.0188(11) 0.0429(15) 0.0276(13) 0.0073(11) -0.0063(10) -0.0085(10) P4 0.0211(12) 0.0535(17) 0.0192(12) 0.0018(11) -0.0016(9) -0.0110(11) P5 0.0403(15) 0.0301(15) 0.0443(16) 0.0010(12) -0.0076(12) 0.0025(12) P6 0.0372(15) 0.0352(15) 0.0409(15) 0.0121(12) -0.0097(12) -0.0108(12) O1 0.084(6) 0.071(6) 0.037(4) -0.027(4) -0.008(4) -0.013(5) O1A 0.071(6) 0.035(5) 0.075(6) 0.003(4) -0.035(5) -0.007(4) O1H2 0.037(4) 0.048(4) 0.030(4) 0.011(3) -0.015(3) -0.018(3) O1OH 0.034(4) 0.052(4) 0.019(3) -0.007(3) -0.008(3) -0.017(3) O1P1 0.030(3) 0.038(4) 0.017(3) 0.001(3) -0.007(3) -0.011(3) O1P2 0.0654(18) 0.0682(19) 0.0683(18) -0.0069(15) -0.0186(15) -0.0028(14) O1P3 0.022(3) 0.046(4) 0.032(3) 0.005(3) -0.013(3) -0.005(3) O1P4 0.034(4) 0.057(4) 0.019(3) 0.001(3) -0.008(3) -0.019(3) O1P5 0.054(5) 0.033(4) 0.045(4) 0.012(3) -0.010(4) 0.007(3) O1P6 0.0654(18) 0.0682(19) 0.0683(18) -0.0069(15) -0.0186(15) -0.0028(14) O2 0.062(5) 0.088(7) 0.049(5) -0.014(5) -0.019(4) -0.028(5) O2H2 0.061(5) 0.027(4) 0.024(3) 0.009(3) -0.015(3) -0.017(3) O2OH 0.028(3) 0.052(4) 0.029(3) 0.006(3) -0.010(3) -0.006(3) O2P1 0.038(4) 0.033(4) 0.023(3) 0.001(3) -0.008(3) -0.014(3) O2P2 0.0654(18) 0.0682(19) 0.0683(18) -0.0069(15) -0.0186(15) -0.0028(14) O2P3 0.026(3) 0.045(4) 0.027(3) 0.003(3) -0.004(3) -0.013(3) O2P4 0.028(3) 0.042(4) 0.019(3) 0.002(3) -0.003(3) -0.005(3) O2P5 0.052(5) 0.031(4) 0.059(5) -0.003(3) -0.012(4) -0.013(3) O2P6 0.0654(18) 0.0682(19) 0.0683(18) -0.0069(15) -0.0186(15) -0.0028(14) O3 0.031(4) 0.067(5) 0.032(4) -0.002(3) -0.009(3) -0.019(3) O3P1 0.062(5) 0.045(4) 0.023(3) -0.001(3) -0.009(3) -0.026(4) O3P2 0.0654(18) 0.0682(19) 0.0683(18) -0.0069(15) -0.0186(15) -0.0028(14) O3P3 0.028(3) 0.057(4) 0.020(3) 0.002(3) -0.004(3) -0.012(3) O3P4 0.029(3) 0.043(4) 0.019(3) 0.002(3) -0.005(3) -0.006(3) O3P5 0.034(4) 0.025(3) 0.035(4) 0.003(3) -0.005(3) 0.000(3) O3P6 0.0654(18) 0.0682(19) 0.0683(18) -0.0069(15) -0.0186(15) -0.0028(14) O4 0.078(6) 0.069(5) 0.021(4) -0.014(4) -0.009(4) -0.014(4) O5 0.061(5) 0.081(6) 0.017(3) 0.003(4) -0.010(3) -0.022(4) O6 0.065(5) 0.071(6) 0.053(5) 0.020(4) -0.037(4) -0.030(4) O7 0.050(4) 0.065(5) 0.040(4) 0.013(4) -0.028(4) -0.019(4) O8 0.045(5) 0.083(7) 0.051(5) 0.004(5) -0.026(4) -0.010(5) O9 0.047(5) 0.090(7) 0.068(6) 0.023(5) -0.033(4) 0.001(5) O10 0.076(6) 0.078(6) 0.034(4) 0.008(4) -0.008(4) -0.035(5) O11 0.035(4) 0.057(5) 0.031(4) 0.016(3) -0.010(3) -0.015(3) O12 0.073(6) 0.070(7) 0.066(6) 0.022(5) -0.020(5) 0.003(5) O13 0.058(5) 0.049(5) 0.088(7) 0.010(5) -0.018(5) 0.008(4) O14 0.049(4) 0.038(4) 0.031(4) -0.007(3) -0.011(3) -0.005(3) O15 0.062(5) 0.037(4) 0.029(4) -0.002(3) -0.004(3) -0.001(4) O16 0.042(4) 0.036(4) 0.065(5) -0.011(4) -0.015(4) 0.004(3) O17 0.034(4) 0.038(4) 0.041(4) -0.005(3) -0.011(3) -0.002(3) O18 0.028(3) 0.032(3) 0.009(3) -0.007(2) 0.003(2) -0.005(3) O19 0.041(4) 0.043(4) 0.017(3) 0.001(3) -0.004(3) -0.008(3) O20 0.032(4) 0.037(4) 0.043(4) -0.008(3) -0.015(3) -0.004(3) O21 0.038(4) 0.023(4) 0.040(4) 0.001(3) -0.018(3) -0.006(3) O22 0.070(5) 0.030(4) 0.029(4) -0.003(3) -0.004(3) -0.012(3) O23 0.103(7) 0.025(4) 0.053(5) -0.008(3) -0.024(5) -0.006(4) O24 0.068(6) 0.060(6) 0.086(6) -0.020(5) -0.053(5) -0.007(4) N2 0.119(7) 0.077(6) 0.124(7) -0.044(6) 0.011(6) 0.023(5) N5 0.119(7) 0.077(6) 0.124(7) -0.044(6) 0.011(6) 0.023(5) C1 0.170(10) 0.130(9) 0.153(9) -0.062(7) -0.035(7) -0.017(7) C1P1 0.026(5) 0.053(7) 0.029(5) 0.001(5) -0.007(4) -0.011(4) C1P2 0.035(6) 0.079(8) 0.024(5) -0.022(5) 0.012(4) 0.012(5) C1P3 0.020(5) 0.067(7) 0.033(5) -0.001(5) -0.005(4) -0.009(5) C1P4 0.028(5) 0.056(7) 0.034(6) 0.008(5) -0.004(4) -0.009(5) C1P5 0.048(7) 0.038(6) 0.049(7) 0.000(5) -0.007(5) -0.002(5) C1P6 0.032(6) 0.056(7) 0.045(6) 0.008(5) -0.005(5) -0.022(5) C2 0.170(10) 0.130(9) 0.153(9) -0.062(7) -0.035(7) -0.017(7) C2P1 0.039(6) 0.061(7) 0.032(5) 0.005(5) -0.013(5) -0.011(5) C2P2 0.047(7) 0.062(8) 0.035(6) -0.005(5) 0.009(5) -0.008(6) C2P3 0.029(6) 0.050(7) 0.075(8) 0.002(6) -0.011(6) 0.005(5) C2P4 0.056(8) 0.080(9) 0.037(6) -0.010(6) 0.007(5) -0.019(6) C2P5 0.055(8) 0.063(9) 0.074(9) -0.009(7) 0.007(7) 0.008(6) C2P6 0.031(6) 0.075(9) 0.069(8) -0.002(7) 0.000(6) 0.003(6) C3 0.233(19) 0.249(19) 0.174(17) -0.059(15) -0.088(15) -0.079(15) C3P1 0.036(6) 0.076(8) 0.033(6) -0.008(5) -0.002(5) -0.012(5) C3P2 0.031(6) 0.101(10) 0.059(8) -0.016(7) -0.002(6) -0.011(6) C3P3 0.037(6) 0.060(8) 0.051(7) 0.005(6) 0.004(5) 0.006(5) C3P4 0.024(6) 0.111(11) 0.048(7) -0.014(7) 0.003(5) -0.014(6) C3P5 0.049(7) 0.071(9) 0.064(8) -0.002(7) 0.007(6) 0.004(6) C3P6 0.054(8) 0.096(10) 0.086(10) -0.013(8) -0.006(7) -0.052(7) C4P1 0.040(6) 0.070(8) 0.041(6) 0.017(6) -0.008(5) -0.027(6) C4P2 0.064(8) 0.076(9) 0.047(7) -0.023(7) 0.014(6) 0.020(7) C4P3 0.027(6) 0.057(7) 0.073(8) -0.006(6) -0.004(5) -0.015(5) C4P4 0.057(7) 0.050(7) 0.057(8) 0.014(6) 0.008(6) -0.025(6) C4P5 0.041(7) 0.070(9) 0.076(9) -0.009(7) -0.011(6) 0.001(6) C4P6 0.058(8) 0.090(10) 0.056(8) -0.008(7) -0.003(6) -0.015(7) C5 0.051(7) 0.100(11) 0.025(6) -0.006(6) -0.006(5) -0.036(7) C6 0.059(8) 0.073(9) 0.072(9) 0.007(7) -0.038(7) -0.036(7) C7 0.152(15) 0.134(14) 0.059(9) 0.038(9) -0.074(10) -0.080(12) C8 0.061(9) 0.120(14) 0.110(13) 0.025(11) -0.053(9) -0.029(9) C9 0.081(10) 0.131(13) 0.090(11) 0.026(10) -0.045(9) -0.068(10) C10 0.052(7) 0.062(8) 0.021(5) -0.007(5) -0.008(5) -0.005(6) C11 0.107(12) 0.119(13) 0.034(7) -0.021(8) 0.004(7) -0.052(10) C12 0.169(19) 0.30(3) 0.040(9) -0.041(13) 0.036(10) -0.16(2) C13 0.124(15) 0.28(3) 0.043(9) -0.061(13) -0.021(9) -0.044(16) C14 0.26(3) 0.15(2) 0.077(13) -0.067(14) 0.061(15) 0.003(19) C15 0.074(9) 0.071(9) 0.042(7) -0.002(6) -0.033(6) -0.022(7) C16 0.120(13) 0.110(13) 0.069(10) 0.041(9) -0.077(10) -0.047(11) C17 0.122(12) 0.141(13) 0.138(13) 0.060(10) -0.093(11) -0.016(10) C18 0.26(3) 0.111(15) 0.064(11) 0.005(10) -0.083(14) -0.035(16) C19 0.134(14) 0.087(11) 0.069(10) 0.031(8) -0.062(10) -0.046(10) C20 0.040(7) 0.101(12) 0.046(7) 0.022(8) -0.018(6) -0.013(8) C21 0.101(9) 0.077(8) 0.110(10) 0.025(7) -0.017(7) 0.029(7) C22 0.0654(18) 0.0682(19) 0.0683(18) -0.0069(15) -0.0186(15) -0.0028(14) C23 0.0654(18) 0.0682(19) 0.0683(18) -0.0069(15) -0.0186(15) -0.0028(14) C24 0.0654(18) 0.0682(19) 0.0683(18) -0.0069(15) -0.0186(15) -0.0028(14) C25 0.034(6) 0.073(9) 0.034(6) 0.016(6) -0.007(5) -0.008(6) C26 0.073(9) 0.078(9) 0.044(7) 0.022(6) -0.012(6) -0.040(7) C27 0.106(13) 0.088(11) 0.102(12) 0.047(9) -0.059(10) -0.022(10) C28 0.073(9) 0.106(12) 0.060(9) -0.004(8) -0.005(7) -0.039(9) C29 0.159(17) 0.133(15) 0.052(9) 0.014(10) 0.000(10) -0.076(13) C30 0.081(11) 0.064(10) 0.085(12) 0.037(9) -0.020(9) 0.002(8) C31 0.101(9) 0.077(8) 0.110(10) 0.025(7) -0.017(7) 0.029(7) C32 0.0654(18) 0.0682(19) 0.0683(18) -0.0069(15) -0.0186(15) -0.0028(14) C33 0.0654(18) 0.0682(19) 0.0683(18) -0.0069(15) -0.0186(15) -0.0028(14) C34 0.0654(18) 0.0682(19) 0.0683(18) -0.0069(15) -0.0186(15) -0.0028(14) C35 0.044(6) 0.028(6) 0.041(6) 0.005(5) -0.016(5) 0.003(4) C36 0.065(8) 0.051(7) 0.034(6) 0.008(5) -0.018(6) 0.000(6) C37 0.175(11) 0.061(6) 0.089(7) 0.028(5) -0.044(7) -0.024(6) C38 0.175(11) 0.061(6) 0.089(7) 0.028(5) -0.044(7) -0.024(6) C39 0.175(11) 0.061(6) 0.089(7) 0.028(5) -0.044(7) -0.024(6) C40 0.022(5) 0.044(6) 0.038(6) 0.002(5) -0.010(4) 0.003(4) C41 0.047(7) 0.041(7) 0.092(10) -0.003(6) -0.037(7) -0.007(5) C42 0.083(10) 0.064(9) 0.135(14) -0.004(9) -0.061(10) -0.022(8) C43 0.148(16) 0.154(16) 0.078(11) 0.031(11) -0.081(11) -0.074(13) C44 0.036(7) 0.094(12) 0.196(19) -0.053(12) -0.040(10) 0.007(7) C45 0.022(4) 0.039(6) 0.020(4) -0.006(4) -0.008(4) -0.004(4) C46 0.042(6) 0.035(6) 0.023(5) -0.005(4) -0.007(4) -0.006(4) C47 0.050(6) 0.043(6) 0.028(5) -0.014(5) -0.007(5) 0.002(5) C48 0.063(7) 0.058(7) 0.042(6) -0.010(5) -0.029(6) -0.017(6) C49 0.067(7) 0.039(6) 0.023(5) -0.002(4) -0.006(5) -0.005(5) C50 0.033(5) 0.016(5) 0.029(5) 0.007(4) -0.004(4) -0.006(4) C51 0.030(5) 0.046(6) 0.039(6) 0.004(5) -0.020(4) -0.002(4) C52 0.048(7) 0.058(8) 0.112(11) -0.020(8) -0.051(8) 0.011(6) C53 0.049(8) 0.166(15) 0.053(8) 0.046(9) -0.029(7) -0.021(9) C54 0.058(8) 0.037(7) 0.109(11) -0.003(7) -0.053(8) -0.002(6) C55 0.062(8) 0.035(6) 0.051(7) -0.006(5) -0.021(6) 0.003(5) C56 0.100(10) 0.056(8) 0.031(6) 0.003(6) -0.013(6) -0.019(7) C57 0.177(19) 0.080(11) 0.078(11) 0.004(9) -0.007(12) -0.040(12) C58 0.156(14) 0.139(14) 0.087(11) 0.038(10) -0.016(11) 0.027(12) C59 0.196(19) 0.065(10) 0.063(10) -0.031(8) 0.025(11) -0.035(11) C60 0.105(11) 0.041(8) 0.066(9) -0.002(6) -0.045(8) -0.012(7) C61 0.126(14) 0.047(9) 0.182(18) -0.015(10) -0.112(14) -0.004(9) C62 0.0654(18) 0.0682(19) 0.0683(18) -0.0069(15) -0.0186(15) -0.0028(14) C63 0.0654(18) 0.0682(19) 0.0683(18) -0.0069(15) -0.0186(15) -0.0028(14) C64 0.0654(18) 0.0682(19) 0.0683(18) -0.0069(15) -0.0186(15) -0.0028(14) C65 0.252(11) 0.232(10) 0.261(11) -0.040(8) -0.030(8) 0.037(8) C66 0.231(16) 0.248(16) 0.220(16) -0.048(10) -0.062(10) -0.019(10) C67 0.252(11) 0.232(10) 0.261(11) -0.040(8) -0.030(8) 0.037(8) C68 0.252(11) 0.232(10) 0.261(11) -0.040(8) -0.030(8) 0.037(8) C69 0.157(11) 0.151(11) 0.146(11) -0.048(9) -0.031(8) -0.041(9) C70 0.252(11) 0.232(10) 0.261(11) -0.040(8) -0.030(8) 0.037(8) C4 0.25(2) 0.230(19) 0.23(2) -0.097(16) 0.006(16) -0.053(16) _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 Gd2 3.8735(8) . ? Gd1 Gd6 3.9200(6) . ? Gd1 P1 3.054(2) . ? Gd1 O1 2.402(7) . ? Gd1 O1OH 2.372(6) . ? Gd1 O1P1 2.464(5) . ? Gd1 O1P2 2.281(8) . ? Gd1 O2 2.405(8) . ? Gd1 O3 2.628(7) . ? Gd1 O3P1 2.430(6) . ? Gd1 O4 2.344(7) . ? Gd1 C5 2.887(13) . ? Gd2 Gd3 3.6749(7) . ? Gd2 P3 3.111(3) . ? Gd2 O1OH 2.419(6) . ? Gd2 O1P3 2.473(6) . ? Gd2 O1P4 2.337(6) . ? Gd2 O3 2.378(6) . ? Gd2 O3P3 2.464(6) . ? Gd2 O5 2.326(8) . ? Gd2 O6 2.387(7) . ? Gd2 O7 2.568(7) . ? Gd2 C15 2.855(11) . ? Gd3 Gd4 3.8792(8) . ? Gd3 P4 3.129(3) . ? Gd3 O1P3 2.349(6) . ? Gd3 O1P4 2.521(7) . ? Gd3 O2OH 2.374(6) . ? Gd3 O2P4 2.454(6) . ? Gd3 O7 2.424(7) . ? Gd3 O8 2.315(9) . ? Gd3 O10 2.353(7) . ? Gd3 O11 2.519(6) . ? Gd3 C25 2.802(10) . ? Gd4 Gd7 3.9493(7) . ? Gd4 P6 3.042(3) . ? Gd4 O1P5 2.298(7) . ? Gd4 O1P6 2.367(8) . ? Gd4 O2OH 2.403(6) . ? Gd4 O3P6 2.518(8) . ? Gd4 O9 2.322(8) . ? Gd4 O11 2.453(7) . ? Gd4 O12 2.433(8) . ? Gd4 O13 2.459(8) . ? Gd4 C30 2.821(14) . ? Gd5 Gd6 3.9550(6) . ? Gd5 P2 3.059(2) . ? Gd5 O2P1 2.293(6) . ? Gd5 O2P2 2.387(8) . ? Gd5 O3P2 2.502(8) . ? Gd5 O14 2.423(6) . ? Gd5 O15 2.361(6) . ? Gd5 O16 2.403(7) . ? Gd5 O17 2.451(6) . ? Gd5 O18 2.403(6) . ? Gd5 C35 2.758(9) . ? Gd5 C40 2.782(9) . ? Gd6 O1H2 2.433(6) . ? Gd6 O1OH 2.423(5) . ? Gd6 O1P1 2.389(5) . ? Gd6 O3P2 2.332(8) . ? Gd6 O3P3 2.355(6) . ? Gd6 O3P4 2.307(6) . ? Gd6 O18 2.566(5) . ? Gd6 O19 2.471(6) . ? Gd6 C45 2.906(8) . ? Gd7 Gd8 3.9271(7) . ? Gd7 O2H2 2.436(5) . ? Gd7 O2OH 2.434(6) . ? Gd7 O2P3 2.332(6) . ? Gd7 O2P4 2.354(6) . ? Gd7 O3P5 2.314(6) . ? Gd7 O3P6 2.366(8) . ? Gd7 O20 2.465(6) . ? Gd7 O21 2.600(6) . ? Gd7 C50 2.941(9) . ? Gd8 P5 3.050(3) . ? Gd8 O1A 2.407(7) . ? Gd8 O2P5 2.367(7) . ? Gd8 O2P6 2.279(8) . ? Gd8 O3P5 2.499(6) . ? Gd8 O21 2.410(6) . ? Gd8 O22 2.453(6) . ? Gd8 O23 2.475(8) . ? Gd8 O24 2.387(7) . ? Gd8 C55 2.849(11) . ? Gd8 C60 2.756(12) . ? P1 O1P1 1.546(6) . ? P1 O2P1 1.510(6) . ? P1 O3P1 1.538(6) . ? P1 C1P1 1.841(10) . ? P2 O1P2 1.500(8) . ? P2 O2P2 1.544(8) . ? P2 O3P2 1.535(8) . ? P2 C1P2 1.839(10) . ? P3 O1P3 1.539(6) . ? P3 O2P3 1.512(6) . ? P3 O3P3 1.546(7) . ? P3 C1P3 1.841(9) . ? P4 O1P4 1.542(6) . ? P4 O2P4 1.555(7) . ? P4 O3P4 1.520(6) . ? P4 C1P4 1.818(10) . ? P5 O1P5 1.524(7) . ? P5 O2P5 1.526(7) . ? P5 O3P5 1.551(6) . ? P5 C1P5 1.814(11) . ? P6 O1P6 1.518(8) . ? P6 O2P6 1.515(8) . ? P6 O3P6 1.558(9) . ? P6 C1P6 1.835(10) . ? O1 C1 1.386(19) . ? O1A C60 1.258(14) . ? O2 C5 1.276(14) . ? O3 C5 1.256(12) . ? O4 C10 1.262(12) . ? O5 C10 1.239(12) . ? O6 C15 1.296(13) . ? O7 C15 1.251(12) . ? O8 C20 1.239(16) . ? O9 C20 1.250(15) . ? O10 C25 1.286(13) . ? O11 C25 1.249(12) . ? O12 C30 1.273(17) . ? O13 C30 1.242(16) . ? O14 C35 1.260(11) . ? O15 C35 1.269(11) . ? O16 C40 1.251(11) . ? O17 C40 1.267(11) . ? O18 C45 1.276(10) . ? O19 C45 1.258(10) . ? O20 C50 1.280(10) . ? O21 C50 1.260(10) . ? O22 C55 1.297(12) . ? O23 C55 1.258(12) . ? O24 C60 1.254(13) . ? N2 C69 1.60(2) . ? N5 C66 1.472(11) . ? C1 C2 1.534(10) . ? C1P1 C2P1 1.523(12) . ? C1P1 C3P1 1.473(13) . ? C1P1 C4P1 1.552(13) . ? C1P2 C2P2 1.529(14) . ? C1P2 C3P2 1.518(14) . ? C1P2 C4P2 1.534(14) . ? C1P3 C2P3 1.536(14) . ? C1P3 C3P3 1.539(13) . ? C1P3 C4P3 1.557(13) . ? C1P4 C2P4 1.557(14) . ? C1P4 C3P4 1.540(13) . ? C1P4 C4P4 1.556(13) . ? C1P5 C2P5 1.539(14) . ? C1P5 C3P5 1.481(14) . ? C1P5 C4P5 1.483(15) . ? C1P6 C2P6 1.512(14) . ? C1P6 C3P6 1.519(14) . ? C1P6 C4P6 1.529(14) . ? C2 C3 1.526(9) . ? C2 C4 1.502(11) . ? C5 C6 1.525(16) . ? C6 C7 1.572(17) . ? C6 C8 1.536(19) . ? C6 C9 1.541(15) . ? C10 C11 1.485(15) . ? C11 C12 1.500(18) . ? C11 C13 1.50(2) . ? C11 C14 1.56(2) . ? C15 C16 1.537(15) . ? C16 C17 1.51(2) . ? C16 C18 1.47(2) . ? C16 C19 1.465(17) . ? C20 C21 1.600(19) . ? C21 C22 1.363(17) . ? C21 C23 1.67(2) . ? C21 C24 1.62(2) . ? C25 C26 1.543(14) . ? C26 C27 1.548(18) . ? C26 C28 1.539(16) . ? C26 C29 1.534(19) . ? C30 C31 1.497(19) . ? C31 C32 1.428(19) . ? C31 C33 1.414(18) . ? C31 C34 1.81(2) . ? C35 C36 1.504(13) . ? C36 C37 1.519(19) . ? C36 C38 1.463(18) . ? C36 C39 1.538(17) . ? C40 C41 1.536(14) . ? C41 C42 1.508(15) . ? C41 C43 1.569(18) . ? C41 C44 1.539(17) . ? C45 C46 1.543(11) . ? C46 C47 1.504(12) . ? C46 C48 1.530(12) . ? C46 C49 1.547(12) . ? C50 C51 1.526(12) . ? C51 C52 1.525(14) . ? C51 C53 1.490(14) . ? C51 C54 1.497(13) . ? C55 C56 1.522(15) . ? C56 C57 1.591(19) . ? C56 C58 1.49(2) . ? C56 C59 1.450(16) . ? C60 C61 1.566(17) . ? C61 C62 1.426(16) . ? C61 C63 1.59(2) . ? C61 C64 1.416(19) . ? C65 C66 1.483(11) . ? C66 C67 1.519(11) . ? C68 C69 1.500(17) . ? C69 C70 1.562(17) . ? 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 Gd2 Gd1 Gd6 60.023(12) . . ? P1 Gd1 Gd2 105.68(5) . . ? P1 Gd1 Gd6 63.06(4) . . ? O1 Gd1 Gd2 145.77(18) . . ? O1 Gd1 Gd6 152.0(2) . . ? O1 Gd1 P1 104.28(19) . . ? O1 Gd1 O1P1 134.1(2) . . ? O1 Gd1 O2 74.9(3) . . ? O1 Gd1 O3 123.9(2) . . ? O1 Gd1 O3P1 75.3(2) . . ? O1 Gd1 C5 99.1(3) . . ? O1OH Gd1 Gd2 36.47(15) . . ? O1OH Gd1 Gd6 35.60(13) . . ? O1OH Gd1 P1 97.99(14) . . ? O1OH Gd1 O1 150.3(2) . . ? O1OH Gd1 O1P1 68.52(18) . . ? O1OH Gd1 O2 123.5(3) . . ? O1OH Gd1 O3 72.2(2) . . ? O1OH Gd1 O3P1 127.73(19) . . ? O1OH Gd1 C5 97.6(3) . . ? O1P1 Gd1 Gd2 77.99(13) . . ? O1P1 Gd1 Gd6 35.48(12) . . ? O1P1 Gd1 P1 30.19(13) . . ? O1P1 Gd1 O3 80.42(19) . . ? O1P1 Gd1 C5 93.5(3) . . ? O1P2 Gd1 Gd2 117.8(2) . . ? O1P2 Gd1 Gd6 73.8(2) . . ? O1P2 Gd1 P1 85.5(2) . . ? O1P2 Gd1 O1 80.6(3) . . ? O1P2 Gd1 O1OH 81.9(3) . . ? O1P2 Gd1 O1P1 87.8(2) . . ? O1P2 Gd1 O2 154.4(3) . . ? O1P2 Gd1 O3 154.0(2) . . ? O1P2 Gd1 O3P1 87.9(3) . . ? O1P2 Gd1 O4 97.2(3) . . ? O1P2 Gd1 C5 178.3(3) . . ? O2 Gd1 Gd2 87.2(2) . . ? O2 Gd1 Gd6 128.0(2) . . ? O2 Gd1 P1 93.27(19) . . ? O2 Gd1 O1P1 103.8(2) . . ? O2 Gd1 O3 51.6(3) . . ? O2 Gd1 O3P1 78.9(3) . . ? O2 Gd1 C5 25.9(3) . . ? O3 Gd1 Gd2 37.02(14) . . ? O3 Gd1 Gd6 83.41(14) . . ? O3 Gd1 P1 95.38(14) . . ? O3 Gd1 C5 25.8(3) . . ? O3P1 Gd1 Gd2 130.14(16) . . ? O3P1 Gd1 Gd6 92.36(14) . . ? O3P1 Gd1 P1 29.89(15) . . ? O3P1 Gd1 O1P1 59.95(19) . . ? O3P1 Gd1 O3 105.8(2) . . ? O3P1 Gd1 C5 93.7(3) . . ? O4 Gd1 Gd2 68.39(19) . . ? O4 Gd1 Gd6 112.54(18) . . ? O4 Gd1 P1 174.07(19) . . ? O4 Gd1 O1 81.4(3) . . ? O4 Gd1 O1OH 77.2(2) . . ? O4 Gd1 O1P1 144.3(2) . . ? O4 Gd1 O2 86.6(3) . . ? O4 Gd1 O3 79.9(2) . . ? O4 Gd1 O3P1 155.0(2) . . ? O4 Gd1 C5 81.1(3) . . ? C5 Gd1 Gd2 61.5(3) . . ? C5 Gd1 Gd6 106.8(3) . . ? C5 Gd1 P1 96.2(2) . . ? Gd3 Gd2 Gd1 155.824(17) . . ? P3 Gd2 Gd1 110.57(5) . . ? P3 Gd2 Gd3 61.78(4) . . ? O1OH Gd2 Gd1 35.64(13) . . ? O1OH Gd2 Gd3 120.24(13) . . ? O1OH Gd2 P3 96.42(14) . . ? O1OH Gd2 O1P3 122.12(18) . . ? O1OH Gd2 O3P3 69.8(2) . . ? O1OH Gd2 O7 144.2(2) . . ? O1OH Gd2 C15 158.3(3) . . ? O1P3 Gd2 Gd1 139.49(13) . . ? O1P3 Gd2 Gd3 39.12(13) . . ? O1P3 Gd2 P3 29.24(14) . . ? O1P3 Gd2 O7 66.1(2) . . ? O1P3 Gd2 C15 75.4(3) . . ? O1P4 Gd2 Gd1 115.94(16) . . ? O1P4 Gd2 Gd3 42.77(16) . . ? O1P4 Gd2 P3 82.13(15) . . ? O1P4 Gd2 O1OH 82.1(2) . . ? O1P4 Gd2 O1P3 74.6(2) . . ? O1P4 Gd2 O3 157.6(2) . . ? O1P4 Gd2 O3P3 90.79(19) . . ? O1P4 Gd2 O6 118.5(2) . . ? O1P4 Gd2 O7 66.1(2) . . ? O1P4 Gd2 C15 91.7(3) . . ? O3 Gd2 Gd1 41.71(16) . . ? O3 Gd2 Gd3 158.18(17) . . ? O3 Gd2 P3 104.29(16) . . ? O3 Gd2 O1OH 76.0(2) . . ? O3 Gd2 O1P3 121.1(2) . . ? O3 Gd2 O3P3 85.7(2) . . ? O3 Gd2 O6 81.1(2) . . ? O3 Gd2 O7 133.1(2) . . ? O3 Gd2 C15 107.2(3) . . ? O3P3 Gd2 Gd1 81.52(15) . . ? O3P3 Gd2 Gd3 86.88(15) . . ? O3P3 Gd2 P3 29.38(16) . . ? O3P3 Gd2 O1P3 58.6(2) . . ? O3P3 Gd2 O7 124.0(2) . . ? O3P3 Gd2 C15 131.3(3) . . ? O5 Gd2 Gd1 69.45(19) . . ? O5 Gd2 Gd3 114.02(19) . . ? O5 Gd2 P3 170.36(18) . . ? O5 Gd2 O1OH 78.1(2) . . ? O5 Gd2 O1P3 150.8(2) . . ? O5 Gd2 O1P4 89.2(2) . . ? O5 Gd2 O3 82.2(2) . . ? O5 Gd2 O3P3 147.6(2) . . ? O5 Gd2 O6 83.3(3) . . ? O5 Gd2 O7 85.2(3) . . ? O5 Gd2 C15 81.1(3) . . ? O6 Gd2 Gd1 117.74(18) . . ? O6 Gd2 Gd3 86.30(18) . . ? O6 Gd2 P3 104.6(2) . . ? O6 Gd2 O1OH 152.1(2) . . ? O6 Gd2 O1P3 83.5(2) . . ? O6 Gd2 O3P3 124.4(2) . . ? O6 Gd2 O7 52.5(2) . . ? O6 Gd2 C15 26.8(3) . . ? O7 Gd2 Gd1 154.36(17) . . ? O7 Gd2 Gd3 41.10(15) . . ? O7 Gd2 P3 95.07(17) . . ? O7 Gd2 C15 26.0(3) . . ? C15 Gd2 Gd1 138.3(2) . . ? C15 Gd2 Gd3 63.8(2) . . ? C15 Gd2 P3 103.3(2) . . ? Gd2 Gd3 Gd4 157.902(17) . . ? P4 Gd3 Gd2 62.39(5) . . ? P4 Gd3 Gd4 110.18(5) . . ? O1P3 Gd3 Gd2 41.61(16) . . ? O1P3 Gd3 Gd4 119.48(16) . . ? O1P3 Gd3 P4 82.68(15) . . ? O1P3 Gd3 O1P4 73.5(2) . . ? O1P3 Gd3 O2OH 85.4(2) . . ? O1P3 Gd3 O2P4 92.07(19) . . ? O1P3 Gd3 O7 70.3(2) . . ? O1P3 Gd3 O10 148.2(2) . . ? O1P3 Gd3 O11 157.6(2) . . ? O1P3 Gd3 C25 170.3(3) . . ? O1P4 Gd3 Gd2 39.01(13) . . ? O1P4 Gd3 Gd4 139.04(13) . . ? O1P4 Gd3 P4 29.24(13) . . ? O1P4 Gd3 C25 110.7(3) . . ? O2OH Gd3 Gd2 122.05(15) . . ? O2OH Gd3 Gd4 35.95(15) . . ? O2OH Gd3 P4 96.51(15) . . ? O2OH Gd3 O1P4 122.22(19) . . ? O2OH Gd3 O2P4 69.6(2) . . ? O2OH Gd3 O7 151.6(2) . . ? O2OH Gd3 O11 72.8(2) . . ? O2OH Gd3 C25 99.1(3) . . ? O2P4 Gd3 Gd2 87.45(14) . . ? O2P4 Gd3 Gd4 81.39(14) . . ? O2P4 Gd3 P4 29.29(15) . . ? O2P4 Gd3 O1P4 58.50(19) . . ? O2P4 Gd3 O11 85.4(2) . . ? O2P4 Gd3 C25 97.6(2) . . ? O7 Gd3 Gd2 44.13(15) . . ? O7 Gd3 Gd4 153.72(16) . . ? O7 Gd3 P4 94.85(18) . . ? O7 Gd3 O1P4 65.6(2) . . ? O7 Gd3 O2P4 124.1(2) . . ? O7 Gd3 O11 128.8(2) . . ? O7 Gd3 C25 102.9(3) . . ? O8 Gd3 Gd2 113.2(2) . . ? O8 Gd3 Gd4 70.7(2) . . ? O8 Gd3 P4 170.7(2) . . ? O8 Gd3 O1P3 88.9(2) . . ? O8 Gd3 O1P4 150.1(2) . . ? O8 Gd3 O2OH 78.8(3) . . ? O8 Gd3 O2P4 148.2(3) . . ? O8 Gd3 O7 86.0(3) . . ? O8 Gd3 O10 92.4(3) . . ? O8 Gd3 O11 81.9(3) . . ? O8 Gd3 C25 83.6(3) . . ? O10 Gd3 Gd2 110.4(2) . . ? O10 Gd3 Gd4 90.7(2) . . ? O10 Gd3 P4 96.9(2) . . ? O10 Gd3 O1P4 90.6(3) . . ? O10 Gd3 O2OH 126.1(3) . . ? O10 Gd3 O2P4 103.0(2) . . ? O10 Gd3 O7 78.0(3) . . ? O10 Gd3 O11 53.2(2) . . ? O10 Gd3 C25 27.1(3) . . ? O11 Gd3 Gd2 159.66(16) . . ? O11 Gd3 Gd4 38.11(16) . . ? O11 Gd3 P4 104.54(15) . . ? O11 Gd3 O1P4 122.6(2) . . ? O11 Gd3 C25 26.5(3) . . ? C25 Gd3 Gd2 137.3(3) . . ? C25 Gd3 Gd4 63.6(3) . . ? C25 Gd3 P4 105.2(2) . . ? Gd3 Gd4 Gd7 59.629(12) . . ? P6 Gd4 Gd3 107.55(6) . . ? P6 Gd4 Gd7 62.27(5) . . ? O1P5 Gd4 Gd3 114.35(17) . . ? O1P5 Gd4 Gd7 72.12(16) . . ? O1P5 Gd4 P6 83.17(18) . . ? O1P5 Gd4 O1P6 84.3(3) . . ? O1P5 Gd4 O2OH 79.6(2) . . ? O1P5 Gd4 O3P6 86.5(3) . . ? O1P5 Gd4 O9 94.1(3) . . ? O1P5 Gd4 O11 153.1(2) . . ? O1P5 Gd4 O12 126.6(3) . . ? O1P5 Gd4 O13 74.1(3) . . ? O1P5 Gd4 C30 100.0(4) . . ? O1P6 Gd4 Gd3 133.6(2) . . ? O1P6 Gd4 Gd7 90.7(2) . . ? O1P6 Gd4 P6 29.4(2) . . ? O1P6 Gd4 O2OH 126.2(2) . . ? O1P6 Gd4 O3P6 60.0(3) . . ? O1P6 Gd4 O11 110.6(3) . . ? O1P6 Gd4 O12 80.8(3) . . ? O1P6 Gd4 O13 78.1(3) . . ? O1P6 Gd4 C30 77.6(4) . . ? O2OH Gd4 Gd3 35.45(15) . . ? O2OH Gd4 Gd7 35.53(14) . . ? O2OH Gd4 P6 97.44(15) . . ? O2OH Gd4 O3P6 67.9(2) . . ? O2OH Gd4 O11 73.5(2) . . ? O2OH Gd4 O12 146.8(3) . . ? O2OH Gd4 O13 142.1(3) . . ? O2OH Gd4 C30 155.7(3) . . ? O3P6 Gd4 Gd3 78.34(19) . . ? O3P6 Gd4 Gd7 34.76(19) . . ? O3P6 Gd4 P6 30.74(19) . . ? O3P6 Gd4 C30 136.4(4) . . ? O9 Gd4 Gd3 67.7(2) . . ? O9 Gd4 Gd7 110.8(2) . . ? O9 Gd4 P6 173.0(2) . . ? O9 Gd4 O1P6 157.0(3) . . ? O9 Gd4 O2OH 75.7(3) . . ? O9 Gd4 O3P6 142.9(3) . . ? O9 Gd4 O11 80.6(3) . . ? O9 Gd4 O12 81.9(3) . . ? O9 Gd4 O13 79.4(3) . . ? O9 Gd4 C30 80.1(4) . . ? O11 Gd4 Gd3 39.33(14) . . ? O11 Gd4 Gd7 85.08(15) . . ? O11 Gd4 P6 98.94(16) . . ? O11 Gd4 O3P6 82.4(2) . . ? O11 Gd4 O13 129.7(3) . . ? O11 Gd4 C30 105.0(4) . . ? O12 Gd4 Gd3 112.9(2) . . ? O12 Gd4 Gd7 157.8(2) . . ? O12 Gd4 P6 104.9(2) . . ? O12 Gd4 O3P6 126.6(3) . . ? O12 Gd4 O11 79.0(3) . . ? O12 Gd4 O13 52.8(3) . . ? O12 Gd4 C30 26.8(4) . . ? O13 Gd4 Gd3 146.2(2) . . ? O13 Gd4 Gd7 145.2(2) . . ? O13 Gd4 P6 105.9(2) . . ? O13 Gd4 O3P6 135.4(3) . . ? O13 Gd4 C30 26.1(4) . . ? C30 Gd4 Gd3 133.6(4) . . ? C30 Gd4 Gd7 166.6(4) . . ? C30 Gd4 P6 106.7(3) . . ? P2 Gd5 Gd6 61.36(5) . . ? O2P1 Gd5 Gd6 74.95(14) . . ? O2P1 Gd5 P2 84.44(15) . . ? O2P1 Gd5 O2P2 85.3(2) . . ? O2P1 Gd5 O3P2 87.1(2) . . ? O2P1 Gd5 O14 80.3(2) . . ? O2P1 Gd5 O15 92.8(2) . . ? O2P1 Gd5 O16 157.5(2) . . ? O2P1 Gd5 O17 148.9(2) . . ? O2P1 Gd5 O18 75.8(2) . . ? O2P1 Gd5 C35 87.7(2) . . ? O2P1 Gd5 C40 175.0(3) . . ? O2P2 Gd5 Gd6 90.4(2) . . ? O2P2 Gd5 P2 29.8(2) . . ? O2P2 Gd5 O3P2 59.7(3) . . ? O2P2 Gd5 O14 77.0(2) . . ? O2P2 Gd5 O16 82.5(3) . . ? O2P2 Gd5 O17 112.0(2) . . ? O2P2 Gd5 O18 128.6(2) . . ? O2P2 Gd5 C35 103.6(3) . . ? O2P2 Gd5 C40 99.4(3) . . ? O3P2 Gd5 Gd6 33.70(19) . . ? O3P2 Gd5 P2 29.96(19) . . ? O3P2 Gd5 C35 162.9(3) . . ? O3P2 Gd5 C40 93.8(3) . . ? O14 Gd5 Gd6 153.06(15) . . ? O14 Gd5 P2 106.18(16) . . ? O14 Gd5 O3P2 135.8(2) . . ? O14 Gd5 O17 127.5(2) . . ? O14 Gd5 C35 27.2(2) . . ? O14 Gd5 C40 102.3(3) . . ? O15 Gd5 Gd6 136.41(17) . . ? O15 Gd5 P2 160.52(17) . . ? O15 Gd5 O2P2 130.8(3) . . ? O15 Gd5 O3P2 169.4(3) . . ? O15 Gd5 O14 54.4(2) . . ? O15 Gd5 O16 81.0(2) . . ? O15 Gd5 O17 94.1(2) . . ? O15 Gd5 O18 97.9(2) . . ? O15 Gd5 C35 27.3(3) . . ? O15 Gd5 C40 85.4(3) . . ? O16 Gd5 Gd6 123.92(17) . . ? O16 Gd5 P2 94.14(18) . . ? O16 Gd5 O3P2 102.8(3) . . ? O16 Gd5 O14 78.5(2) . . ? O16 Gd5 O17 53.6(2) . . ? O16 Gd5 O18 126.4(2) . . ? O16 Gd5 C35 76.8(3) . . ? O16 Gd5 C40 26.7(2) . . ? O17 Gd5 Gd6 79.20(15) . . ? O17 Gd5 P2 98.14(16) . . ? O17 Gd5 O3P2 80.7(2) . . ? O17 Gd5 C35 111.3(3) . . ? O17 Gd5 C40 27.1(2) . . ? O18 Gd5 Gd6 38.71(12) . . ? O18 Gd5 P2 100.05(13) . . ? O18 Gd5 O3P2 71.8(2) . . ? O18 Gd5 O14 142.3(2) . . ? O18 Gd5 O17 73.2(2) . . ? O18 Gd5 C35 122.5(2) . . ? O18 Gd5 C40 99.8(2) . . ? C35 Gd5 Gd6 156.8(2) . . ? C35 Gd5 P2 133.2(2) . . ? C35 Gd5 C40 92.7(3) . . ? C40 Gd5 Gd6 103.2(2) . . ? C40 Gd5 P2 98.8(2) . . ? Gd1 Gd6 Gd5 84.590(13) . . ? Gd2 Gd6 Gd1 59.396(12) . . ? Gd2 Gd6 Gd5 143.764(15) . . ? O1H2 Gd6 Gd1 142.27(16) . . ? O1H2 Gd6 Gd2 137.14(14) . . ? O1H2 Gd6 Gd5 74.23(15) . . ? O1H2 Gd6 O18 71.57(19) . . ? O1H2 Gd6 O19 73.7(2) . . ? O1H2 Gd6 C45 68.9(2) . . ? O1OH Gd6 Gd1 34.73(14) . . ? O1OH Gd6 Gd2 36.35(15) . . ? O1OH Gd6 Gd5 113.23(15) . . ? O1OH Gd6 O1H2 131.0(2) . . ? O1OH Gd6 O18 142.41(19) . . ? O1OH Gd6 O19 150.5(2) . . ? O1OH Gd6 C45 159.1(2) . . ? O1P1 Gd6 Gd1 36.77(13) . . ? O1P1 Gd6 Gd2 78.22(13) . . ? O1P1 Gd6 Gd5 69.49(13) . . ? O1P1 Gd6 O1H2 143.6(2) . . ? O1P1 Gd6 O1OH 68.93(18) . . ? O1P1 Gd6 O18 77.34(17) . . ? O1P1 Gd6 O19 101.07(19) . . ? O1P1 Gd6 C45 90.8(2) . . ? O3P2 Gd6 Gd1 69.7(2) . . ? O3P2 Gd6 Gd2 121.4(2) . . ? O3P2 Gd6 Gd5 36.5(2) . . ? O3P2 Gd6 O1H2 74.8(3) . . ? O3P2 Gd6 O1OH 85.1(3) . . ? O3P2 Gd6 O1P1 77.8(2) . . ? O3P2 Gd6 O3P3 151.4(3) . . ? O3P2 Gd6 O18 71.8(2) . . ? O3P2 Gd6 O19 121.0(2) . . ? O3P2 Gd6 C45 96.2(3) . . ? O3P3 Gd6 Gd1 81.75(15) . . ? O3P3 Gd6 Gd2 36.97(14) . . ? O3P3 Gd6 Gd5 141.83(14) . . ? O3P3 Gd6 O1H2 133.2(2) . . ? O3P3 Gd6 O1OH 71.6(2) . . ? O3P3 Gd6 O1P1 78.4(2) . . ? O3P3 Gd6 O18 117.88(18) . . ? O3P3 Gd6 O19 79.3(2) . . ? O3P3 Gd6 C45 99.9(2) . . ? O3P4 Gd6 Gd1 108.85(14) . . ? O3P4 Gd6 Gd2 68.43(14) . . ? O3P4 Gd6 Gd5 134.13(15) . . ? O3P4 Gd6 O1H2 68.9(2) . . ? O3P4 Gd6 O1OH 74.74(19) . . ? O3P4 Gd6 O1P1 143.04(19) . . ? O3P4 Gd6 O3P2 106.0(3) . . ? O3P4 Gd6 O3P3 84.0(2) . . ? O3P4 Gd6 O18 139.37(18) . . ? O3P4 Gd6 O19 107.3(2) . . ? O3P4 Gd6 C45 124.3(2) . . ? O18 Gd6 Gd1 107.97(12) . . ? O18 Gd6 Gd2 148.59(12) . . ? O18 Gd6 Gd5 35.85(12) . . ? O18 Gd6 C45 26.0(2) . . ? O19 Gd6 Gd1 136.78(14) . . ? O19 Gd6 Gd2 115.71(14) . . ? O19 Gd6 Gd5 86.95(14) . . ? O19 Gd6 O18 51.36(18) . . ? O19 Gd6 C45 25.4(2) . . ? C45 Gd6 Gd1 126.74(17) . . ? C45 Gd6 Gd2 136.65(17) . . ? C45 Gd6 Gd5 61.50(18) . . ? Gd3 Gd7 Gd4 59.291(13) . . ? Gd3 Gd7 Gd8 145.018(16) . . ? Gd8 Gd7 Gd4 85.728(14) . . ? O2H2 Gd7 Gd3 134.95(15) . . ? O2H2 Gd7 Gd4 143.09(15) . . ? O2H2 Gd7 Gd8 73.47(14) . . ? O2H2 Gd7 O20 74.4(2) . . ? O2H2 Gd7 O21 71.0(2) . . ? O2H2 Gd7 C50 69.5(2) . . ? O2OH Gd7 Gd3 35.42(15) . . ? O2OH Gd7 Gd4 35.01(15) . . ? O2OH Gd7 Gd8 113.59(16) . . ? O2OH Gd7 O2H2 130.4(2) . . ? O2OH Gd7 O20 150.2(2) . . ? O2OH Gd7 O21 143.7(2) . . ? O2OH Gd7 C50 159.2(2) . . ? O2P3 Gd7 Gd3 66.31(14) . . ? O2P3 Gd7 Gd4 108.10(15) . . ? O2P3 Gd7 Gd8 132.50(15) . . ? O2P3 Gd7 O2H2 68.8(2) . . ? O2P3 Gd7 O2OH 73.6(2) . . ? O2P3 Gd7 O2P4 82.2(2) . . ? O2P3 Gd7 O3P6 142.8(2) . . ? O2P3 Gd7 O20 108.6(2) . . ? O2P3 Gd7 O21 138.83(19) . . ? O2P3 Gd7 C50 125.4(2) . . ? O2P4 Gd7 Gd3 36.82(14) . . ? O2P4 Gd7 Gd4 80.97(14) . . ? O2P4 Gd7 Gd8 145.29(14) . . ? O2P4 Gd7 O2H2 132.2(2) . . ? O2P4 Gd7 O2OH 70.3(2) . . ? O2P4 Gd7 O3P6 79.0(2) . . ? O2P4 Gd7 O20 80.5(2) . . ? O2P4 Gd7 O21 120.4(2) . . ? O2P4 Gd7 C50 101.7(2) . . ? O3P5 Gd7 Gd3 120.59(15) . . ? O3P5 Gd7 Gd4 71.54(14) . . ? O3P5 Gd7 Gd8 36.93(15) . . ? O3P5 Gd7 O2H2 73.6(2) . . ? O3P5 Gd7 O2OH 85.2(2) . . ? O3P5 Gd7 O2P3 103.5(2) . . ? O3P5 Gd7 O2P4 152.4(2) . . ? O3P5 Gd7 O3P6 80.7(2) . . ? O3P5 Gd7 O20 121.5(2) . . ? O3P5 Gd7 O21 72.9(2) . . ? O3P5 Gd7 C50 96.8(2) . . ? O3P6 Gd7 Gd3 79.6(2) . . ? O3P6 Gd7 Gd4 37.4(2) . . ? O3P6 Gd7 Gd8 71.1(2) . . ? O3P6 Gd7 O2H2 144.3(2) . . ? O3P6 Gd7 O2OH 69.9(2) . . ? O3P6 Gd7 O20 99.6(2) . . ? O3P6 Gd7 O21 78.1(2) . . ? O3P6 Gd7 C50 89.9(3) . . ? O20 Gd7 Gd3 116.83(15) . . ? O20 Gd7 Gd4 135.78(14) . . ? O20 Gd7 Gd8 87.25(14) . . ? O20 Gd7 O21 50.77(19) . . ? O20 Gd7 C50 25.5(2) . . ? O21 Gd7 Gd3 151.49(14) . . ? O21 Gd7 Gd4 109.17(13) . . ? O21 Gd7 Gd8 36.69(14) . . ? O21 Gd7 C50 25.3(2) . . ? C50 Gd7 Gd3 138.35(17) . . ? C50 Gd7 Gd4 126.40(16) . . ? C50 Gd7 Gd8 61.75(18) . . ? P5 Gd8 Gd7 61.47(5) . . ? O1A Gd8 Gd7 155.29(19) . . ? O1A Gd8 P5 111.55(19) . . ? O1A Gd8 O3P5 141.7(2) . . ? O1A Gd8 O21 137.0(2) . . ? O1A Gd8 O22 126.3(2) . . ? O1A Gd8 O23 78.7(3) . . ? O1A Gd8 C55 101.8(3) . . ? O1A Gd8 C60 27.1(3) . . ? O2P5 Gd8 Gd7 90.05(16) . . ? O2P5 Gd8 P5 29.43(16) . . ? O2P5 Gd8 O1A 82.6(2) . . ? O2P5 Gd8 O3P5 59.8(2) . . ? O2P5 Gd8 O21 129.5(2) . . ? O2P5 Gd8 O22 110.3(2) . . ? O2P5 Gd8 O23 83.6(2) . . ? O2P5 Gd8 O24 136.4(2) . . ? O2P5 Gd8 C55 98.5(3) . . ? O2P5 Gd8 C60 109.7(3) . . ? O2P6 Gd8 Gd7 74.4(2) . . ? O2P6 Gd8 P5 82.7(2) . . ? O2P6 Gd8 O1A 81.3(3) . . ? O2P6 Gd8 O2P5 83.1(3) . . ? O2P6 Gd8 O3P5 86.6(2) . . ? O2P6 Gd8 O21 76.5(3) . . ? O2P6 Gd8 O22 149.6(3) . . ? O2P6 Gd8 O23 157.2(3) . . ? O2P6 Gd8 O24 94.2(3) . . ? O2P6 Gd8 C55 176.6(3) . . ? O2P6 Gd8 C60 86.5(3) . . ? O3P5 Gd8 Gd7 33.79(14) . . ? O3P5 Gd8 P5 30.44(14) . . ? O3P5 Gd8 C55 91.6(3) . . ? O3P5 Gd8 C60 168.1(3) . . ? O21 Gd8 Gd7 40.14(14) . . ? O21 Gd8 P5 101.58(15) . . ? O21 Gd8 O3P5 73.2(2) . . ? O21 Gd8 O22 74.1(2) . . ? O21 Gd8 O23 126.1(2) . . ? O21 Gd8 C55 100.3(3) . . ? O21 Gd8 C60 114.4(3) . . ? O22 Gd8 Gd7 78.33(15) . . ? O22 Gd8 P5 95.91(18) . . ? O22 Gd8 O3P5 77.9(2) . . ? O22 Gd8 O23 53.1(2) . . ? O22 Gd8 C55 27.0(2) . . ? O22 Gd8 C60 112.5(3) . . ? O23 Gd8 Gd7 124.03(17) . . ? O23 Gd8 P5 94.5(2) . . ? O23 Gd8 O3P5 102.4(2) . . ? O23 Gd8 C55 26.1(2) . . ? O23 Gd8 C60 80.7(3) . . ? O24 Gd8 Gd7 131.2(2) . . ? O24 Gd8 P5 165.7(2) . . ? O24 Gd8 O1A 54.1(3) . . ? O24 Gd8 O3P5 163.7(2) . . ? O24 Gd8 O21 91.2(2) . . ? O24 Gd8 O22 93.8(3) . . ? O24 Gd8 O23 83.0(3) . . ? O24 Gd8 C55 86.7(3) . . ? O24 Gd8 C60 27.0(3) . . ? C55 Gd8 Gd7 102.6(2) . . ? C55 Gd8 P5 97.2(2) . . ? C60 Gd8 Gd7 150.8(3) . . ? C60 Gd8 P5 138.7(3) . . ? C60 Gd8 C55 95.7(3) . . ? O1P1 P1 Gd1 53.3(2) . . ? O1P1 P1 C1P1 106.8(4) . . ? O2P1 P1 Gd1 125.2(3) . . ? O2P1 P1 O1P1 113.6(3) . . ? O2P1 P1 O3P1 112.3(4) . . ? O2P1 P1 C1P1 108.5(4) . . ? O3P1 P1 Gd1 52.0(2) . . ? O3P1 P1 O1P1 104.9(3) . . ? O3P1 P1 C1P1 110.5(4) . . ? C1P1 P1 Gd1 126.3(3) . . ? O1P2 P2 Gd5 126.7(3) . . ? O1P2 P2 O2P2 113.3(5) . . ? O1P2 P2 O3P2 112.4(5) . . ? O1P2 P2 C1P2 109.8(5) . . ? O2P2 P2 Gd5 50.2(3) . . ? O2P2 P2 C1P2 110.0(5) . . ? O3P2 P2 Gd5 54.5(3) . . ? O3P2 P2 O2P2 104.6(5) . . ? O3P2 P2 C1P2 106.4(5) . . ? C1P2 P2 Gd5 123.5(3) . . ? O1P3 P3 Gd2 51.7(3) . . ? O1P3 P3 O3P3 103.1(4) . . ? O1P3 P3 C1P3 106.1(4) . . ? O2P3 P3 Gd2 131.2(3) . . ? O2P3 P3 O1P3 113.3(3) . . ? O2P3 P3 O3P3 113.9(4) . . ? O2P3 P3 C1P3 110.2(4) . . ? O3P3 P3 Gd2 51.4(2) . . ? O3P3 P3 C1P3 109.7(4) . . ? C1P3 P3 Gd2 118.5(3) . . ? O1P4 P4 Gd3 53.0(3) . . ? O1P4 P4 O2P4 103.5(4) . . ? O1P4 P4 C1P4 108.7(4) . . ? O2P4 P4 Gd3 50.5(2) . . ? O2P4 P4 C1P4 108.9(4) . . ? O3P4 P4 Gd3 131.0(3) . . ? O3P4 P4 O1P4 112.8(3) . . ? O3P4 P4 O2P4 112.9(3) . . ? O3P4 P4 C1P4 109.9(4) . . ? C1P4 P4 Gd3 119.2(3) . . ? O1P5 P5 Gd8 125.6(3) . . ? O1P5 P5 O2P5 112.9(4) . . ? O1P5 P5 O3P5 112.1(4) . . ? O1P5 P5 C1P5 109.3(5) . . ? O2P5 P5 Gd8 49.6(3) . . ? O2P5 P5 O3P5 104.3(4) . . ? O2P5 P5 C1P5 110.3(5) . . ? O3P5 P5 Gd8 54.7(2) . . ? O3P5 P5 C1P5 107.9(4) . . ? C1P5 P5 Gd8 125.1(4) . . ? O1P6 P6 Gd4 49.8(3) . . ? O1P6 P6 O3P6 105.4(5) . . ? O1P6 P6 C1P6 108.7(5) . . ? O2P6 P6 Gd4 125.1(3) . . ? O2P6 P6 O1P6 111.2(5) . . ? O2P6 P6 O3P6 113.3(5) . . ? O2P6 P6 C1P6 109.0(5) . . ? O3P6 P6 Gd4 55.7(3) . . ? O3P6 P6 C1P6 109.1(5) . . ? C1P6 P6 Gd4 125.6(4) . . ? C1 O1 Gd1 133.3(9) . . ? C60 O1A Gd8 92.1(7) . . ? Gd1 O1OH Gd2 107.9(2) . . ? Gd1 O1OH Gd6 109.7(2) . . ? Gd2 O1OH Gd6 107.2(2) . . ? Gd6 O1P1 Gd1 107.8(2) . . ? P1 O1P1 Gd1 96.6(3) . . ? P1 O1P1 Gd6 141.1(3) . . ? P2 O1P2 Gd1 137.7(5) . . ? Gd3 O1P3 Gd2 99.3(2) . . ? P3 O1P3 Gd2 99.0(3) . . ? P3 O1P3 Gd3 128.3(3) . . ? Gd2 O1P4 Gd3 98.2(2) . . ? P4 O1P4 Gd2 131.7(3) . . ? P4 O1P4 Gd3 97.8(3) . . ? P5 O1P5 Gd4 140.1(4) . . ? P6 O1P6 Gd4 100.8(4) . . ? C5 O2 Gd1 98.7(7) . . ? Gd3 O2OH Gd4 108.6(2) . . ? Gd3 O2OH Gd7 108.1(3) . . ? Gd4 O2OH Gd7 109.5(2) . . ? P1 O2P1 Gd5 137.6(3) . . ? P2 O2P2 Gd5 100.0(4) . . ? P3 O2P3 Gd7 149.7(4) . . ? Gd7 O2P4 Gd3 108.1(2) . . ? P4 O2P4 Gd3 100.2(3) . . ? P4 O2P4 Gd7 131.4(3) . . ? P5 O2P5 Gd8 100.9(3) . . ? P6 O2P6 Gd8 139.4(5) . . ? Gd2 O3 Gd1 101.3(2) . . ? C5 O3 Gd1 88.7(8) . . ? C5 O3 Gd2 155.8(7) . . ? P1 O3P1 Gd1 98.2(3) . . ? Gd6 O3P2 Gd5 109.8(3) . . ? P2 O3P2 Gd5 95.5(4) . . ? P2 O3P2 Gd6 141.6(5) . . ? Gd6 O3P3 Gd2 107.9(2) . . ? P3 O3P3 Gd2 99.2(3) . . ? P3 O3P3 Gd6 131.4(3) . . ? P4 O3P4 Gd6 147.2(4) . . ? Gd7 O3P5 Gd8 109.3(2) . . ? P5 O3P5 Gd7 140.3(4) . . ? P5 O3P5 Gd8 94.8(3) . . ? Gd7 O3P6 Gd4 107.9(3) . . ? P6 O3P6 Gd4 93.6(4) . . ? P6 O3P6 Gd7 140.0(5) . . ? C10 O4 Gd1 139.7(7) . . ? C10 O5 Gd2 139.3(7) . . ? C15 O6 Gd2 97.2(6) . . ? Gd3 O7 Gd2 94.8(2) . . ? C15 O7 Gd2 89.9(6) . . ? C15 O7 Gd3 144.5(8) . . ? C20 O8 Gd3 134.4(8) . . ? C20 O9 Gd4 139.1(9) . . ? C25 O10 Gd3 96.3(6) . . ? Gd4 O11 Gd3 102.6(2) . . ? C25 O11 Gd3 89.5(6) . . ? C25 O11 Gd4 157.4(7) . . ? C30 O12 Gd4 93.9(8) . . ? C30 O13 Gd4 93.5(9) . . ? C35 O14 Gd5 91.4(5) . . ? C35 O15 Gd5 94.1(6) . . ? C40 O16 Gd5 93.8(6) . . ? C40 O17 Gd5 91.1(6) . . ? Gd5 O18 Gd6 105.44(18) . . ? C45 O18 Gd5 158.8(5) . . ? C45 O18 Gd6 92.0(5) . . ? C45 O19 Gd6 97.0(5) . . ? C50 O20 Gd7 98.5(5) . . ? Gd8 O21 Gd7 103.2(2) . . ? C50 O21 Gd7 92.6(5) . . ? C50 O21 Gd8 161.1(6) . . ? C55 O22 Gd8 93.8(6) . . ? C55 O23 Gd8 93.7(7) . . ? C60 O24 Gd8 93.1(7) . . ? O1 C1 C2 108.2(14) . . ? C2P1 C1P1 P1 108.7(6) . . ? C2P1 C1P1 C4P1 110.4(8) . . ? C3P1 C1P1 P1 108.4(6) . . ? C3P1 C1P1 C2P1 112.6(9) . . ? C3P1 C1P1 C4P1 108.9(8) . . ? C4P1 C1P1 P1 107.7(7) . . ? C2P2 C1P2 P2 107.8(7) . . ? C2P2 C1P2 C4P2 110.7(8) . . ? C3P2 C1P2 P2 107.8(7) . . ? C3P2 C1P2 C2P2 111.7(10) . . ? C3P2 C1P2 C4P2 111.1(10) . . ? C4P2 C1P2 P2 107.6(8) . . ? C2P3 C1P3 P3 109.2(7) . . ? C2P3 C1P3 C3P3 112.0(9) . . ? C2P3 C1P3 C4P3 108.3(8) . . ? C3P3 C1P3 P3 109.0(7) . . ? C3P3 C1P3 C4P3 110.5(9) . . ? C4P3 C1P3 P3 107.7(7) . . ? C2P4 C1P4 P4 108.7(7) . . ? C3P4 C1P4 P4 109.0(7) . . ? C3P4 C1P4 C2P4 112.1(9) . . ? C3P4 C1P4 C4P4 109.1(9) . . ? C4P4 C1P4 P4 109.7(7) . . ? C4P4 C1P4 C2P4 108.2(8) . . ? C2P5 C1P5 P5 108.2(7) . . ? C3P5 C1P5 P5 110.5(8) . . ? C3P5 C1P5 C2P5 111.3(10) . . ? C3P5 C1P5 C4P5 108.3(10) . . ? C4P5 C1P5 P5 109.8(8) . . ? C4P5 C1P5 C2P5 108.8(10) . . ? C2P6 C1P6 P6 109.1(7) . . ? C2P6 C1P6 C3P6 109.3(10) . . ? C2P6 C1P6 C4P6 111.4(10) . . ? C3P6 C1P6 P6 109.1(8) . . ? C3P6 C1P6 C4P6 109.6(9) . . ? C4P6 C1P6 P6 108.2(8) . . ? C3 C2 C1 112.8(14) . . ? C4 C2 C1 111.7(16) . . ? C4 C2 C3 113.6(15) . . ? O2 C5 Gd1 55.4(6) . . ? O2 C5 C6 116.9(10) . . ? O3 C5 Gd1 65.5(6) . . ? O3 C5 O2 120.7(11) . . ? O3 C5 C6 122.4(13) . . ? C6 C5 Gd1 169.2(9) . . ? C5 C6 C7 105.6(11) . . ? C5 C6 C8 110.3(10) . . ? C5 C6 C9 111.2(11) . . ? C8 C6 C7 112.3(12) . . ? C8 C6 C9 109.6(12) . . ? C9 C6 C7 107.8(10) . . ? O4 C10 C11 118.7(11) . . ? O5 C10 O4 122.6(10) . . ? O5 C10 C11 118.7(11) . . ? C10 C11 C12 107.8(11) . . ? C10 C11 C13 107.2(13) . . ? C10 C11 C14 111.2(12) . . ? C12 C11 C14 105.0(16) . . ? C13 C11 C12 114.9(15) . . ? C13 C11 C14 110.7(14) . . ? O6 C15 Gd2 56.0(5) . . ? O6 C15 C16 119.9(10) . . ? O7 C15 Gd2 64.1(6) . . ? O7 C15 O6 119.3(10) . . ? O7 C15 C16 120.6(11) . . ? C16 C15 Gd2 166.2(10) . . ? C17 C16 C15 109.6(12) . . ? C18 C16 C15 104.7(14) . . ? C18 C16 C17 107.4(14) . . ? C19 C16 C15 112.5(11) . . ? C19 C16 C17 114.1(15) . . ? C19 C16 C18 108.0(14) . . ? O8 C20 O9 127.4(12) . . ? O8 C20 C21 118.9(13) . . ? O9 C20 C21 113.6(15) . . ? C20 C21 C23 103.8(12) . . ? C20 C21 C24 107.8(12) . . ? C22 C21 C20 114.3(15) . . ? C22 C21 C23 98.9(12) . . ? C22 C21 C24 125.5(14) . . ? C24 C21 C23 103.2(12) . . ? O10 C25 Gd3 56.6(5) . . ? O10 C25 C26 116.7(10) . . ? O11 C25 Gd3 64.0(5) . . ? O11 C25 O10 119.3(9) . . ? O11 C25 C26 123.8(12) . . ? C26 C25 Gd3 163.5(8) . . ? C25 C26 C27 107.0(10) . . ? C28 C26 C25 110.7(10) . . ? C28 C26 C27 109.8(12) . . ? C29 C26 C25 110.1(11) . . ? C29 C26 C27 107.8(12) . . ? C29 C26 C28 111.4(11) . . ? O12 C30 Gd4 59.4(7) . . ? O12 C30 C31 114.5(14) . . ? O13 C30 Gd4 60.5(7) . . ? O13 C30 O12 119.8(13) . . ? O13 C30 C31 125.6(16) . . ? C31 C30 Gd4 173.8(13) . . ? C30 C31 C34 101.1(12) . . ? C32 C31 C30 120.0(15) . . ? C32 C31 C34 93.7(12) . . ? C33 C31 C30 113.2(14) . . ? C33 C31 C32 120.7(13) . . ? C33 C31 C34 100.3(13) . . ? O14 C35 Gd5 61.4(5) . . ? O14 C35 O15 119.8(9) . . ? O14 C35 C36 122.4(9) . . ? O15 C35 Gd5 58.6(5) . . ? O15 C35 C36 117.8(9) . . ? C36 C35 Gd5 172.7(8) . . ? C35 C36 C37 107.7(10) . . ? C35 C36 C39 112.0(10) . . ? C37 C36 C39 105.6(12) . . ? C38 C36 C35 109.6(10) . . ? C38 C36 C37 114.0(12) . . ? C38 C36 C39 107.9(11) . . ? O16 C40 Gd5 59.5(5) . . ? O16 C40 O17 120.8(9) . . ? O16 C40 C41 119.7(9) . . ? O17 C40 Gd5 61.8(5) . . ? O17 C40 C41 119.5(9) . . ? C41 C40 Gd5 172.8(7) . . ? C40 C41 C43 103.4(10) . . ? C40 C41 C44 107.7(10) . . ? C42 C41 C40 112.3(9) . . ? C42 C41 C43 110.5(12) . . ? C42 C41 C44 109.6(11) . . ? C44 C41 C43 113.3(12) . . ? O18 C45 Gd6 61.9(4) . . ? O18 C45 C46 121.2(8) . . ? O19 C45 Gd6 57.6(4) . . ? O19 C45 O18 119.1(7) . . ? O19 C45 C46 119.7(8) . . ? C46 C45 Gd6 172.3(6) . . ? C45 C46 C49 110.0(7) . . ? C47 C46 C45 110.2(7) . . ? C47 C46 C48 112.5(8) . . ? C47 C46 C49 109.3(8) . . ? C48 C46 C45 106.4(7) . . ? C48 C46 C49 108.3(8) . . ? O20 C50 Gd7 56.0(4) . . ? O20 C50 C51 121.1(8) . . ? O21 C50 Gd7 62.0(5) . . ? O21 C50 O20 117.8(8) . . ? O21 C50 C51 121.1(8) . . ? C51 C50 Gd7 172.7(6) . . ? C52 C51 C50 109.4(8) . . ? C53 C51 C50 106.2(8) . . ? C53 C51 C52 111.4(10) . . ? C53 C51 C54 110.4(10) . . ? C54 C51 C50 112.4(8) . . ? C54 C51 C52 107.1(9) . . ? O22 C55 Gd8 59.2(5) . . ? O22 C55 C56 120.9(9) . . ? O23 C55 Gd8 60.1(6) . . ? O23 C55 O22 119.1(10) . . ? O23 C55 C56 120.0(10) . . ? C56 C55 Gd8 175.2(8) . . ? C55 C56 C57 107.0(10) . . ? C58 C56 C55 106.1(12) . . ? C58 C56 C57 109.9(13) . . ? C59 C56 C55 113.9(10) . . ? C59 C56 C57 108.8(13) . . ? C59 C56 C58 111.1(13) . . ? O1A C60 Gd8 60.8(6) . . ? O1A C60 C61 121.1(11) . . ? O24 C60 Gd8 59.9(6) . . ? O24 C60 O1A 120.5(11) . . ? O24 C60 C61 118.3(12) . . ? C61 C60 Gd8 176.9(12) . . ? C60 C61 C63 103.5(12) . . ? C62 C61 C60 110.7(12) . . ? C62 C61 C63 109.7(13) . . ? C64 C61 C60 110.8(13) . . ? C64 C61 C62 118.7(15) . . ? C64 C61 C63 101.9(11) . . ? N5 C66 C65 103.0(17) . . ? N5 C66 C67 125(2) . . ? C65 C66 C67 111.4(16) . . ? C68 C69 N2 98.1(19) . . ? C68 C69 C70 104.9(17) . . ? C70 C69 N2 97.7(18) . . ? _database_code_depnum_ccdc_archive 'CCDC 953479' ####################################################################### # # 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_Tb8P6 _audit_update_record ; 2013-08-14 # Formatted by publCIF ; _audit_creation_date 2013-08-14 _audit_creation_method ; Olex2 1.2 (compiled 2013.04.25 svn.r2679, GUI svn.r4466) ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C88 H175 O47 P6 Tb8, 2(C3 H10 N)' _chemical_formula_sum 'C94 H195 N2 O47 P6 Tb8' _chemical_formula_weight 3562.79 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.0342(7) _cell_length_b 24.0928(11) _cell_length_c 26.4594(12) _cell_angle_alpha 76.727(4) _cell_angle_beta 75.084(4) _cell_angle_gamma 82.955(4) _cell_volume 8394.9(7) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6325 _cell_measurement_temperature 150.05(16) _cell_measurement_theta_max 27.4570 _cell_measurement_theta_min 3.2760 _exptl_absorpt_coefficient_mu 3.441 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.40051 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear ? colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier ? _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.409 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description plate _exptl_crystal_F_000 3516 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _exptl_special_details ? _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0900 _diffrn_reflns_av_unetI/netI 0.2421 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.984 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 46157 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.372 _diffrn_reflns_theta_min 3.035 _diffrn_ambient_temperature 150.05(16) _diffrn_detector_area_resol_mean 8.0714 _diffrn_measured_fraction_theta_full 0.9846 _diffrn_measured_fraction_theta_max 0.8210 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -49.00 54.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - 20.8673 -77.0000 -180.0000 103 #__ type_ start__ end____ width___ exp.time_ 2 omega -94.00 10.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - -21.1798 -77.0000 60.0000 104 #__ type_ start__ end____ width___ exp.time_ 3 omega -94.00 11.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - -21.1798 -77.0000 -60.0000 105 ; _diffrn_measurement_device_type 'SuperNova, Single source at offset, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0432452000 _diffrn_orient_matrix_UB_12 0.0014182000 _diffrn_orient_matrix_UB_13 0.0086994000 _diffrn_orient_matrix_UB_21 -0.0257447000 _diffrn_orient_matrix_UB_22 0.0196744000 _diffrn_orient_matrix_UB_23 0.0158818000 _diffrn_orient_matrix_UB_31 -0.0146709000 _diffrn_orient_matrix_UB_32 -0.0230232000 _diffrn_orient_matrix_UB_33 0.0218168000 _diffrn_radiation_monochromator mirror _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_source 'SuperNova (Mo) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_number_gt 15334 _reflns_number_total 33802 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; SHELXL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution 'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790' _refine_diff_density_max 2.395 _refine_diff_density_min -1.855 _refine_diff_density_rms 0.215 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.947 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1206 _refine_ls_number_reflns 33802 _refine_ls_number_restraints 198 _refine_ls_R_factor_all 0.1687 _refine_ls_R_factor_gt 0.0782 _refine_ls_restrained_S_all 2.761 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1568 _refine_ls_wR_factor_ref 0.2034 _refine_special_details ; Comments: PLAT602_ALERT_2_A: The structure contains large solvent accessible voids. However, the location of discrete solvent molecules could not be determined through conventional refinement. The contents of the large voids on the crystal structure was determined using solvent-masking procedure (SQUEEZE). About seventeen isobutanol molecules (42 electron count/molecule of isobutanol) were found in the voids from the electron density count obtained (712). Correct formula including solvent contained in voids: _chemical_formula_moiety 'C88 H178 Tb8 O47 P6, 2(C3 H10 N), 17(C4 H10 O)' _chemical_formula_sum 'C162 H368 Tb8 N2 O64 P6' _chemical_formula_weight 4825.88 _exptl_crystal_density_diffrn 1.909 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P-1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.128 0.000 0.500 1840 625 ' ' 2 0.250 0.247 0.860 49 15 ' ' 3 0.255 0.406 0.585 41 13 ' ' 4 0.259 0.145 0.714 16 5 ' ' 5 0.255 0.354 0.951 15 5 ' ' 6 0.331 0.455 0.748 21 7 ' ' 7 0.669 0.545 0.252 21 8 ' ' 8 0.745 0.594 0.415 41 12 ' ' 9 0.750 0.753 0.140 49 14 ' ' 10 0.741 0.855 0.286 15 5 ' ' 11 0.744 0.646 0.049 15 4 ' ' _platon_squeeze_details ? PLAT602_ALERT_4_A:flag associated to the movement of pivalates in the structure resulting in high ADP for methyl groups due to the free rotation trough the quaternary carbon they are bound. PLAT213_ALERT_2B, PLAT220_ALERT_2_B, PLAT230_ALERT_2_B, PLAT234_ALERT_2_B, PLAT242_ALERT_2_B,PLAT342_ALERT_3_B: flags associated to the movement of pivalates in the structure resulting in high ADP for methyl groups due to the free rotation trough the quaternary carbon they are bound. Low ADPs are associated to the rigid quaternary carbon of pivalates. ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _atom_sites_solution_secondary ? 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_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Tb1 Tb 0.17595(6) 0.47345(3) 0.18331(3) 0.0399(2) Uani 1 1 d . . . . . Tb2 Tb 0.14245(6) 0.63761(3) 0.14207(3) 0.0369(2) Uani 1 1 d D . . . . Tb3 Tb 0.20082(6) 0.78502(3) 0.12636(3) 0.0410(2) Uani 1 1 d . . . . . Tb4 Tb 0.23453(6) 0.92325(3) 0.16853(3) 0.0451(2) Uani 1 1 d D . . . . Tb5 Tb 0.30290(5) 0.42392(3) 0.36001(3) 0.02851(18) Uani 1 1 d . . . . . Tb6 Tb 0.24836(5) 0.56949(3) 0.26551(3) 0.02603(17) Uani 1 1 d . . . . . Tb7 Tb 0.27598(5) 0.77317(3) 0.25951(3) 0.02904(18) Uani 1 1 d . . . . . Tb8 Tb 0.33735(6) 0.85845(3) 0.35458(3) 0.0387(2) Uani 1 1 d D . . . . P1 P 0.0959(3) 0.44485(16) 0.30354(16) 0.0316(9) Uani 1 1 d . . . . . P2 P 0.3818(3) 0.43542(17) 0.24006(17) 0.0367(10) Uani 1 1 d . . . . . P3 P 0.0838(3) 0.69238(16) 0.24150(16) 0.0328(10) Uani 1 1 d . . . . . P4 P 0.3552(3) 0.68775(16) 0.15958(16) 0.0322(9) Uani 1 1 d . . . . . P5 P 0.1544(3) 0.89748(16) 0.31119(19) 0.0412(11) Uani 1 1 d . . . . . P6 P 0.4157(3) 0.90277(16) 0.21417(19) 0.0415(11) Uani 1 1 d . . . . . O1 O 0.1834(9) 0.3831(5) 0.1570(5) 0.067(4) Uani 1 1 d . . . . . O1A O 0.4015(9) 0.9362(4) 0.3760(5) 0.058(3) Uani 1 1 d . . . . . O1H2 O 0.3820(6) 0.5855(4) 0.3013(4) 0.038(3) Uani 1 1 d . . . . . H1HA H 0.4277 0.6039 0.2761 0.057 Uiso 1 1 d R U . . . H1HB H 0.4092 0.5529 0.3154 0.057 Uiso 1 1 d R U . . . O1OH O 0.2474(7) 0.5588(3) 0.1773(4) 0.033(2) Uani 1 1 d . . . . . O1P1 O 0.1347(6) 0.5016(4) 0.2693(4) 0.029(2) Uani 1 1 d . . . . . O1P2 O 0.3221(7) 0.4354(4) 0.2000(4) 0.045(3) Uani 1 1 d . . . . . O1P3 O 0.0875(7) 0.7214(3) 0.1832(4) 0.0331(14) Uani 1 1 d . U . . . O1P4 O 0.2836(6) 0.6878(3) 0.1261(4) 0.0316(14) Uani 1 1 d . . . . . O1P5 O 0.1528(7) 0.9278(4) 0.2544(4) 0.047(3) Uani 1 1 d . . . . . O1P6 O 0.3655(7) 0.9586(4) 0.1893(4) 0.045(3) Uani 1 1 d . . . . . O2 O 0.0196(8) 0.4713(5) 0.1644(5) 0.059(3) Uani 1 1 d . . . . . O2H2 O 0.2273(7) 0.7163(3) 0.3485(4) 0.037(3) Uani 1 1 d . . . . . H2HA H 0.2758 0.7115 0.3639 0.055 Uiso 1 1 d R U . . . H2HB H 0.2118 0.6834 0.3469 0.055 Uiso 1 1 d R U . . . O2OH O 0.1771(7) 0.8281(3) 0.1999(4) 0.037(3) Uani 1 1 d . . . . . O2P1 O 0.1555(6) 0.4166(3) 0.3424(4) 0.031(2) Uani 1 1 d . . . . . O2P2 O 0.3749(7) 0.3835(3) 0.2844(4) 0.036(3) Uani 1 1 d . . . . . O2P3 O 0.1425(7) 0.7196(4) 0.2686(4) 0.0331(14) Uani 1 1 d . . . . . O2P4 O 0.3274(6) 0.7458(3) 0.1760(4) 0.0316(14) Uani 1 1 d . . . . . O2P5 O 0.2106(8) 0.9281(4) 0.3378(4) 0.049(3) Uani 1 1 d . . . . . O2P6 O 0.4185(7) 0.9013(4) 0.2719(4) 0.045(3) Uani 1 1 d . . . . . O3 O 0.0439(8) 0.5579(4) 0.1655(4) 0.048(3) Uani 1 1 d . . . . . O3P1 O 0.0960(7) 0.4083(4) 0.2629(4) 0.038(3) Uani 1 1 d . . . . . O3P2 O 0.3454(6) 0.4841(3) 0.2708(4) 0.030(2) Uani 1 1 d . . . . . O3P3 O 0.1176(7) 0.6291(4) 0.2388(4) 0.0331(14) Uani 1 1 d . U . . . O3P4 O 0.3457(6) 0.6384(3) 0.2073(4) 0.0316(14) Uani 1 1 d . . . . . O3P5 O 0.2081(6) 0.8372(3) 0.3135(4) 0.032(2) Uani 1 1 d . . . . . O3P6 O 0.3582(7) 0.8554(4) 0.2072(4) 0.038(3) Uani 1 1 d . . . . . O4 O 0.2361(8) 0.5053(4) 0.0916(4) 0.053(3) Uani 1 1 d . . . . . O5 O 0.2104(8) 0.5979(5) 0.0688(4) 0.055(3) Uani 1 1 d . . . . . O6 O 0.0221(9) 0.6779(5) 0.0922(5) 0.072(4) Uani 1 1 d . . . . . O7 O 0.1414(8) 0.7324(4) 0.0746(5) 0.055(3) Uani 1 1 d . . . . . O8 O 0.0717(8) 0.8513(5) 0.1140(5) 0.062(4) Uani 1 1 d . . . . . O9 O 0.0909(9) 0.9297(5) 0.1409(5) 0.065(4) Uani 1 1 d . . . . . O10 O 0.2939(9) 0.8204(5) 0.0396(5) 0.068(4) Uani 1 1 d . . . . . O11 O 0.2961(7) 0.8736(4) 0.0943(4) 0.044(3) Uani 1 1 d . . . . . O12 O 0.2688(10) 1.0024(5) 0.0953(6) 0.077(4) Uani 1 1 d . . . . . O13 O 0.1772(10) 1.0238(5) 0.1666(6) 0.070(4) Uani 1 1 d . . . . . O14 O 0.2828(7) 0.3230(4) 0.3976(4) 0.037(3) Uani 1 1 d . . . . . O15 O 0.2505(8) 0.3826(4) 0.4510(4) 0.043(3) Uani 1 1 d . . . . . O16 O 0.4597(7) 0.3928(4) 0.3791(4) 0.041(3) Uani 1 1 d . . . . . O17 O 0.4164(7) 0.4838(3) 0.3756(4) 0.033(2) Uani 1 1 d . . . . . O18 O 0.2189(6) 0.5156(3) 0.3623(4) 0.025(2) Uani 1 1 d . . . . . O19 O 0.1703(7) 0.6063(3) 0.3466(4) 0.031(2) Uani 1 1 d . . . . . O20 O 0.4193(7) 0.7073(4) 0.2737(4) 0.040(3) Uani 1 1 d . . . . . O21 O 0.4017(7) 0.7794(4) 0.3125(4) 0.032(2) Uani 1 1 d . . . . . O22 O 0.2713(8) 0.7748(4) 0.4171(4) 0.046(3) Uani 1 1 d . . . . . O23 O 0.2477(8) 0.8535(4) 0.4486(5) 0.059(4) Uani 1 1 d . . . . . O24 O 0.4757(9) 0.8503(4) 0.3907(5) 0.066(4) Uani 1 1 d . . . . . N2 N 0.2256(11) 0.3065(6) 0.2895(8) 0.104(7) Uani 1 1 d D . . . . H2A H 0.2394 0.3088 0.2543 0.124 Uiso 1 1 calc R U . . . H2B H 0.2784 0.3144 0.2986 0.124 Uiso 1 1 calc R U . . . H2C H 0.1753 0.3313 0.2988 0.124 Uiso 1 1 calc R U . . . N5 N 0.4967(13) 0.7287(7) 0.6782(8) 0.155(8) Uani 1 1 d D U . . . H5A H 0.5238 0.7121 0.6506 0.186 Uiso 1 1 calc R U . . . H5B H 0.4493 0.7077 0.7008 0.186 Uiso 1 1 calc R U . . . H5C H 0.5427 0.7315 0.6950 0.186 Uiso 1 1 calc R U . . . C1 C 0.2623(18) 0.3592(10) 0.1176(10) 0.133(10) Uani 1 1 d D U . . . H1A H 0.3064 0.3321 0.1355 0.160 Uiso 1 1 calc R U . . . H1B H 0.3006 0.3893 0.0929 0.160 Uiso 1 1 calc R U . . . C1P1 C -0.0288(11) 0.4606(6) 0.3401(6) 0.037(4) Uani 1 1 d . . . . . C1P2 C 0.5104(11) 0.4439(6) 0.2061(6) 0.041(4) Uani 1 1 d . . . . . C1P3 C -0.0459(11) 0.6967(6) 0.2760(7) 0.042(2) Uani 1 1 d . . . . . C1P4 C 0.4767(11) 0.6875(6) 0.1206(6) 0.042(4) Uani 1 1 d . . . . . C1P5 C 0.0295(11) 0.8890(6) 0.3493(7) 0.042(2) Uani 1 1 d . . . . . C1P6 C 0.5448(11) 0.8968(6) 0.1743(7) 0.042(2) Uani 1 1 d . . . . . C2 C 0.211(2) 0.3292(11) 0.0878(11) 0.183(14) Uani 1 1 d D U . . . H2 H 0.1721 0.2995 0.1140 0.220 Uiso 1 1 calc R U . . . C2P1 C -0.0993(11) 0.4824(6) 0.3022(6) 0.046(4) Uani 1 1 d . . . . . H2PA H -0.0742 0.5155 0.2765 0.069 Uiso 1 1 calc R U . . . H2PB H -0.1637 0.4923 0.3227 0.069 Uiso 1 1 calc R U . . . H2PC H -0.1037 0.4529 0.2841 0.069 Uiso 1 1 calc R U . . . C2P2 C 0.5171(12) 0.4984(7) 0.1667(6) 0.061(5) Uani 1 1 d . . . . . H2PD H 0.4797 0.4977 0.1412 0.092 Uiso 1 1 calc R U . . . H2PE H 0.5850 0.5038 0.1486 0.092 Uiso 1 1 calc R U . . . H2PF H 0.4908 0.5293 0.1847 0.092 Uiso 1 1 calc R U . . . C2P3 C -0.0921(11) 0.7574(6) 0.2607(7) 0.057(3) Uani 1 1 d . . . . . H2PG H -0.0571 0.7840 0.2698 0.086 Uiso 1 1 calc R U . . . H2PH H -0.1602 0.7594 0.2798 0.086 Uiso 1 1 calc R U . . . H2PI H -0.0879 0.7667 0.2230 0.086 Uiso 1 1 calc R U . . . C2P4 C 0.4946(12) 0.6419(6) 0.0874(7) 0.060(5) Uani 1 1 d . . . . . H2PJ H 0.4831 0.6052 0.1107 0.090 Uiso 1 1 calc R U . . . H2PK H 0.5617 0.6418 0.0667 0.090 Uiso 1 1 calc R U . . . H2PL H 0.4505 0.6498 0.0640 0.090 Uiso 1 1 calc R U . . . C2P5 C -0.0241(12) 0.9507(7) 0.3519(8) 0.076(6) Uani 1 1 d . . . . . H2PM H 0.0105 0.9708 0.3682 0.114 Uiso 1 1 calc R U . . . H2PN H -0.0909 0.9469 0.3727 0.114 Uiso 1 1 calc R U . . . H2PO H -0.0244 0.9716 0.3164 0.114 Uiso 1 1 calc R U . . . C2P6 C 0.5980(15) 0.8402(8) 0.1958(9) 0.104(2) Uani 1 1 d . . . . . H2PP H 0.5982 0.8382 0.2324 0.157 Uiso 1 1 calc R U . . . H2PQ H 0.6648 0.8380 0.1749 0.157 Uiso 1 1 calc R U . . . H2PR H 0.5642 0.8088 0.1935 0.157 Uiso 1 1 calc R U . . . C3 C 0.140(2) 0.3726(13) 0.0636(14) 0.250(8) Uani 1 1 d D U . . . H3A H 0.0948 0.3889 0.0911 0.375 Uiso 1 1 calc R U . . . H3B H 0.1041 0.3545 0.0462 0.375 Uiso 1 1 calc R U . . . H3C H 0.1765 0.4023 0.0378 0.375 Uiso 1 1 calc R U . . . C3P1 C -0.0313(11) 0.5049(6) 0.3717(6) 0.047(4) Uani 1 1 d . . . . . H3PA H 0.0078 0.4909 0.3975 0.071 Uiso 1 1 calc R U . . . H3PB H -0.0983 0.5134 0.3898 0.071 Uiso 1 1 calc R U . . . H3PC H -0.0049 0.5390 0.3481 0.071 Uiso 1 1 calc R U . . . C3P2 C 0.5686(11) 0.4450(7) 0.2474(7) 0.061(5) Uani 1 1 d . . . . . H3PD H 0.5420 0.4760 0.2652 0.092 Uiso 1 1 calc R U . . . H3PE H 0.6368 0.4502 0.2297 0.092 Uiso 1 1 calc R U . . . H3PF H 0.5635 0.4095 0.2731 0.092 Uiso 1 1 calc R U . . . C3P3 C -0.0572(11) 0.6823(6) 0.3371(7) 0.057(3) Uani 1 1 d . . . . . H3PG H -0.0306 0.6439 0.3477 0.086 Uiso 1 1 calc R U . . . H3PH H -0.1259 0.6855 0.3548 0.086 Uiso 1 1 calc R U . . . H3PI H -0.0221 0.7084 0.3469 0.086 Uiso 1 1 calc R U . . . C3P4 C 0.5506(11) 0.6754(7) 0.1559(7) 0.063(5) Uani 1 1 d . . . . . H3PJ H 0.5420 0.7049 0.1760 0.095 Uiso 1 1 calc R U . . . H3PK H 0.6166 0.6745 0.1338 0.095 Uiso 1 1 calc R U . . . H3PL H 0.5395 0.6391 0.1800 0.095 Uiso 1 1 calc R U . . . C3P5 C 0.0267(13) 0.8561(6) 0.4055(7) 0.065(6) Uani 1 1 d . . . . . H3PM H 0.0604 0.8191 0.4043 0.097 Uiso 1 1 calc R U . . . H3PN H -0.0407 0.8518 0.4250 0.097 Uiso 1 1 calc R U . . . H3PO H 0.0587 0.8766 0.4229 0.097 Uiso 1 1 calc R U . . . C3P6 C 0.5974(15) 0.9467(8) 0.1818(9) 0.104(2) Uani 1 1 d . . . . . H3PP H 0.5647 0.9825 0.1689 0.157 Uiso 1 1 calc R U . . . H3PQ H 0.6652 0.9453 0.1621 0.157 Uiso 1 1 calc R U . . . H3PR H 0.5947 0.9429 0.2190 0.157 Uiso 1 1 calc R U . . . C4 C 0.289(2) 0.3005(13) 0.0493(13) 0.250(8) Uani 1 1 d D U . . . H4A H 0.3278 0.3289 0.0233 0.375 Uiso 1 1 calc R U . . . H4B H 0.2577 0.2801 0.0314 0.375 Uiso 1 1 calc R U . . . H4C H 0.3308 0.2743 0.0686 0.375 Uiso 1 1 calc R U . . . C4P1 C -0.0707(11) 0.4054(6) 0.3778(6) 0.048(4) Uani 1 1 d . . . . . H4PA H -0.0718 0.3777 0.3571 0.073 Uiso 1 1 calc R U . . . H4PB H -0.1367 0.4140 0.3972 0.073 Uiso 1 1 calc R U . . . H4PC H -0.0297 0.3903 0.4024 0.073 Uiso 1 1 calc R U . . . C4P2 C 0.5480(12) 0.3932(7) 0.1779(7) 0.070(6) Uani 1 1 d . . . . . H4PD H 0.5413 0.3580 0.2039 0.105 Uiso 1 1 calc R U . . . H4PE H 0.6163 0.3967 0.1596 0.105 Uiso 1 1 calc R U . . . H4PF H 0.5098 0.3933 0.1525 0.105 Uiso 1 1 calc R U . . . C4P3 C -0.1008(11) 0.6548(6) 0.2575(7) 0.057(3) Uani 1 1 d . . . . . H4PG H -0.0942 0.6659 0.2196 0.086 Uiso 1 1 calc R U . . . H4PH H -0.1696 0.6563 0.2755 0.086 Uiso 1 1 calc R U . . . H4PI H -0.0723 0.6165 0.2661 0.086 Uiso 1 1 calc R U . . . C4P4 C 0.4968(12) 0.7450(6) 0.0795(7) 0.063(5) Uani 1 1 d . . . . . H4PJ H 0.4515 0.7516 0.0567 0.094 Uiso 1 1 calc R U . . . H4PK H 0.5633 0.7430 0.0583 0.094 Uiso 1 1 calc R U . . . H4PL H 0.4879 0.7756 0.0983 0.094 Uiso 1 1 calc R U . . . C4P5 C -0.0222(11) 0.8556(6) 0.3241(7) 0.052(5) Uani 1 1 d . . . . . H4PM H -0.0238 0.8761 0.2886 0.079 Uiso 1 1 calc R U . . . H4PN H -0.0886 0.8504 0.3451 0.079 Uiso 1 1 calc R U . . . H4PO H 0.0126 0.8189 0.3225 0.079 Uiso 1 1 calc R U . . . C4P6 C 0.5458(13) 0.8994(7) 0.1173(7) 0.071(6) Uani 1 1 d . . . . . H4PP H 0.5112 0.8684 0.1150 0.107 Uiso 1 1 calc R U . . . H4PQ H 0.6129 0.8965 0.0970 0.107 Uiso 1 1 calc R U . . . H4PR H 0.5139 0.9351 0.1032 0.107 Uiso 1 1 calc R U . . . C5 C -0.0065(14) 0.5228(8) 0.1579(7) 0.054(2) Uani 1 1 d . . . . . C6 C -0.0986(13) 0.5411(7) 0.1358(8) 0.058(5) Uani 1 1 d . . . . . C7 C -0.0634(15) 0.5576(9) 0.0745(9) 0.104(2) Uani 1 1 d . . . . . H7A H -0.0243 0.5901 0.0649 0.157 Uiso 1 1 calc R U . . . H7B H -0.1197 0.5669 0.0591 0.157 Uiso 1 1 calc R U . . . H7C H -0.0242 0.5261 0.0613 0.157 Uiso 1 1 calc R U . . . C8 C -0.1590(15) 0.5915(9) 0.1606(9) 0.104(2) Uani 1 1 d . . . . . H8A H -0.1756 0.5801 0.1989 0.157 Uiso 1 1 calc R U . . . H8B H -0.2185 0.6013 0.1481 0.157 Uiso 1 1 calc R U . . . H8C H -0.1200 0.6241 0.1501 0.157 Uiso 1 1 calc R U . . . C9 C -0.1677(15) 0.4931(9) 0.1526(9) 0.104(2) Uani 1 1 d . . . . . H9A H -0.1335 0.4598 0.1405 0.157 Uiso 1 1 calc R U . . . H9B H -0.2237 0.5047 0.1371 0.157 Uiso 1 1 calc R U . . . H9C H -0.1899 0.4844 0.1908 0.157 Uiso 1 1 calc R U . . . C10 C 0.2454(13) 0.5507(8) 0.0582(7) 0.054(2) Uani 1 1 d . . . . . C11 C 0.2991(14) 0.5495(8) 0.0004(8) 0.066(3) Uani 1 1 d . . . . . C12 C 0.3727(15) 0.5942(8) -0.0186(9) 0.104(2) Uani 1 1 d . . . . . H12A H 0.3397 0.6307 -0.0141 0.157 Uiso 1 1 calc R U . . . H12B H 0.4037 0.5957 -0.0557 0.157 Uiso 1 1 calc R U . . . H12C H 0.4220 0.5849 0.0019 0.157 Uiso 1 1 calc R U . . . C13 C 0.2260(15) 0.5601(9) -0.0335(9) 0.104(2) Uani 1 1 d . . . . . H13A H 0.1805 0.5305 -0.0212 0.157 Uiso 1 1 calc R U . . . H13B H 0.2601 0.5603 -0.0700 0.157 Uiso 1 1 calc R U . . . H13C H 0.1905 0.5965 -0.0312 0.157 Uiso 1 1 calc R U . . . C14 C 0.353(2) 0.4868(10) -0.0025(10) 0.163(14) Uani 1 1 d . . . . . H14A H 0.4029 0.4796 0.0172 0.244 Uiso 1 1 calc R U . . . H14B H 0.3819 0.4849 -0.0391 0.244 Uiso 1 1 calc R U . . . H14C H 0.3047 0.4587 0.0126 0.244 Uiso 1 1 calc R U . . . C15 C 0.0705(14) 0.7210(8) 0.0647(7) 0.054(2) Uani 1 1 d . . . . . C16 C 0.0301(14) 0.7513(8) 0.0139(8) 0.066(3) Uani 1 1 d . . . . . C17 C -0.0752(16) 0.7556(9) 0.0238(10) 0.120(9) Uani 1 1 d . U . . . H17A H -0.0990 0.7180 0.0344 0.180 Uiso 1 1 calc R U . . . H17B H -0.0948 0.7755 -0.0081 0.180 Uiso 1 1 calc R U . . . H17C H -0.1024 0.7762 0.0519 0.180 Uiso 1 1 calc R U . . . C18 C 0.0621(17) 0.7151(8) -0.0247(10) 0.114(8) Uani 1 1 d . U . . . H18A H 0.1329 0.7096 -0.0330 0.170 Uiso 1 1 calc R U . . . H18B H 0.0408 0.7329 -0.0567 0.170 Uiso 1 1 calc R U . . . H18C H 0.0340 0.6788 -0.0101 0.170 Uiso 1 1 calc R U . . . C19 C 0.0794(14) 0.8091(7) -0.0079(8) 0.075(6) Uani 1 1 d . U . . . H19A H 0.0590 0.8324 0.0184 0.113 Uiso 1 1 calc R U . . . H19B H 0.0597 0.8284 -0.0400 0.113 Uiso 1 1 calc R U . . . H19C H 0.1500 0.8021 -0.0156 0.113 Uiso 1 1 calc R U . . . C20 C 0.0396(11) 0.8987(9) 0.1254(8) 0.062(6) Uani 1 1 d D . . . . C21 C -0.0672(13) 0.9235(9) 0.1198(10) 0.117(10) Uani 1 1 d D . . . . C22 C -0.060(2) 0.9861(10) 0.0913(11) 0.192(14) Uani 1 1 d D U . . . H22A H -0.0310 1.0059 0.1108 0.289 Uiso 1 1 calc R U . . . H22B H -0.1245 1.0033 0.0895 0.289 Uiso 1 1 calc R U . . . H22C H -0.0189 0.9884 0.0558 0.289 Uiso 1 1 calc R U . . . C23 C -0.1191(18) 0.9314(10) 0.1774(9) 0.145(11) Uani 1 1 d D U . . . H23A H -0.1191 0.8951 0.2018 0.218 Uiso 1 1 calc R U . . . H23B H -0.1859 0.9466 0.1785 0.218 Uiso 1 1 calc R U . . . H23C H -0.0842 0.9574 0.1875 0.218 Uiso 1 1 calc R U . . . C24 C -0.1228(16) 0.8808(9) 0.1086(10) 0.113(9) Uani 1 1 d . U . . . H24A H -0.0907 0.8719 0.0744 0.170 Uiso 1 1 calc R U . . . H24B H -0.1891 0.8963 0.1082 0.170 Uiso 1 1 calc R U . . . H24C H -0.1245 0.8466 0.1358 0.170 Uiso 1 1 calc R U . . . C25 C 0.3117(15) 0.8669(8) 0.0463(8) 0.066(6) Uani 1 1 d . . . . . C26 C 0.3465(13) 0.9122(6) -0.0009(7) 0.062(6) Uani 1 1 d D . . . . C27 C 0.2581(13) 0.9509(8) -0.0132(8) 0.100(5) Uani 1 1 d D . . . . H27A H 0.2106 0.9286 -0.0183 0.150 Uiso 1 1 calc R U . . . H27B H 0.2793 0.9792 -0.0451 0.150 Uiso 1 1 calc R U . . . H27C H 0.2286 0.9695 0.0161 0.150 Uiso 1 1 calc R U . . . C28 C 0.4242(14) 0.9458(8) 0.0068(8) 0.100(5) Uani 1 1 d D . . . . H28A H 0.3971 0.9634 0.0370 0.150 Uiso 1 1 calc R U . . . H28B H 0.4443 0.9748 -0.0247 0.150 Uiso 1 1 calc R U . . . H28C H 0.4803 0.9205 0.0130 0.150 Uiso 1 1 calc R U . . . C29 C 0.3811(16) 0.8859(8) -0.0496(8) 0.100(5) Uani 1 1 d D . . . . H29A H 0.4354 0.8584 -0.0451 0.150 Uiso 1 1 calc R U . . . H29B H 0.4022 0.9153 -0.0806 0.150 Uiso 1 1 calc R U . . . H29C H 0.3279 0.8675 -0.0540 0.150 Uiso 1 1 calc R U . . . C30 C 0.2209(18) 1.0414(7) 0.1231(10) 0.093(8) Uani 1 1 d D . . . . C31 C 0.2300(13) 1.1036(7) 0.0941(8) 0.126(10) Uani 1 1 d D . . . . C32 C 0.2590(15) 1.1095(9) 0.0352(7) 0.104(2) Uani 1 1 d D . . . . H32A H 0.3191 1.0865 0.0255 0.157 Uiso 1 1 calc R U . . . H32B H 0.2692 1.1488 0.0184 0.157 Uiso 1 1 calc R U . . . H32C H 0.2076 1.0969 0.0234 0.157 Uiso 1 1 calc R U . . . C33 C 0.1395(13) 1.1399(8) 0.1095(9) 0.104(2) Uani 1 1 d D . . . . H33A H 0.0845 1.1245 0.1035 0.157 Uiso 1 1 calc R U . . . H33B H 0.1473 1.1779 0.0885 0.157 Uiso 1 1 calc R U . . . H33C H 0.1277 1.1409 0.1467 0.157 Uiso 1 1 calc R U . . . C34 C 0.3212(13) 1.1259(8) 0.1018(9) 0.104(2) Uani 1 1 d D . . . . H34A H 0.3136 1.1254 0.1390 0.157 Uiso 1 1 calc R U . . . H34B H 0.3290 1.1643 0.0817 0.157 Uiso 1 1 calc R U . . . H34C H 0.3786 1.1020 0.0896 0.157 Uiso 1 1 calc R U . . . C35 C 0.2622(11) 0.3315(6) 0.4440(6) 0.035(4) Uani 1 1 d . . . . . C36 C 0.2457(13) 0.2829(6) 0.4925(7) 0.046(4) Uani 1 1 d . . . . . C37 C 0.1477(19) 0.2920(8) 0.5263(10) 0.158(15) Uani 1 1 d . . . . . H37A H 0.1431 0.3276 0.5375 0.236 Uiso 1 1 calc R U . . . H37B H 0.1367 0.2614 0.5572 0.236 Uiso 1 1 calc R U . . . H37C H 0.0987 0.2930 0.5066 0.236 Uiso 1 1 calc R U . . . C38 C 0.3192(18) 0.2845(7) 0.5228(9) 0.127(11) Uani 1 1 d . . . . . H38A H 0.3844 0.2780 0.5013 0.190 Uiso 1 1 calc R U . . . H38B H 0.3080 0.2553 0.5548 0.190 Uiso 1 1 calc R U . . . H38C H 0.3132 0.3212 0.5321 0.190 Uiso 1 1 calc R U . . . C39 C 0.2551(15) 0.2239(6) 0.4745(8) 0.087(8) Uani 1 1 d . . . . . H39A H 0.2093 0.2249 0.4529 0.131 Uiso 1 1 calc R U . . . H39B H 0.2406 0.1937 0.5056 0.131 Uiso 1 1 calc R U . . . H39C H 0.3212 0.2171 0.4543 0.131 Uiso 1 1 calc R U . . . C40 C 0.4764(11) 0.4391(6) 0.3863(6) 0.032(4) Uani 1 1 d . . . . . C41 C 0.5650(13) 0.4465(7) 0.4079(8) 0.054(5) Uani 1 1 d . . . . . C42 C 0.5896(13) 0.5060(6) 0.3967(9) 0.081(7) Uani 1 1 d . . . . . H42A H 0.6064 0.5203 0.3587 0.122 Uiso 1 1 calc R U . . . H42B H 0.6449 0.5083 0.4111 0.122 Uiso 1 1 calc R U . . . H42C H 0.5338 0.5286 0.4128 0.122 Uiso 1 1 calc R U . . . C43 C 0.529(2) 0.4241(9) 0.4670(10) 0.146(13) Uani 1 1 d . . . . . H43A H 0.4708 0.4468 0.4807 0.219 Uiso 1 1 calc R U . . . H43B H 0.5795 0.4263 0.4848 0.219 Uiso 1 1 calc R U . . . H43C H 0.5132 0.3851 0.4733 0.219 Uiso 1 1 calc R U . . . C44 C 0.6536(12) 0.4091(8) 0.3831(10) 0.098(9) Uani 1 1 d . . . . . H44A H 0.6369 0.3700 0.3921 0.148 Uiso 1 1 calc R U . . . H44B H 0.7094 0.4122 0.3968 0.148 Uiso 1 1 calc R U . . . H44C H 0.6698 0.4218 0.3449 0.148 Uiso 1 1 calc R U . . . C45 C 0.1845(9) 0.5614(5) 0.3794(5) 0.022(3) Uani 1 1 d . U . . . C46 C 0.1626(11) 0.5626(5) 0.4393(6) 0.033(4) Uani 1 1 d . . . . . C47 C 0.0691(10) 0.5980(6) 0.4546(6) 0.040(4) Uani 1 1 d . . . . . H47A H 0.0754 0.6361 0.4334 0.060 Uiso 1 1 calc R U . . . H47B H 0.0565 0.5993 0.4917 0.060 Uiso 1 1 calc R U . . . H47C H 0.0153 0.5815 0.4484 0.060 Uiso 1 1 calc R U . . . C48 C 0.2523(12) 0.5842(6) 0.4494(6) 0.054(5) Uani 1 1 d . . . . . H48A H 0.3093 0.5588 0.4400 0.081 Uiso 1 1 calc R U . . . H48B H 0.2404 0.5854 0.4865 0.081 Uiso 1 1 calc R U . . . H48C H 0.2637 0.6218 0.4280 0.081 Uiso 1 1 calc R U . . . C49 C 0.1502(12) 0.5007(5) 0.4742(6) 0.044(4) Uani 1 1 d . . . . . H49A H 0.0952 0.4850 0.4684 0.066 Uiso 1 1 calc R U . . . H49B H 0.1386 0.5021 0.5113 0.066 Uiso 1 1 calc R U . . . H49C H 0.2093 0.4770 0.4643 0.066 Uiso 1 1 calc R U . . . C50 C 0.4425(11) 0.7316(5) 0.3060(6) 0.036(4) Uani 1 1 d . . . . . C51 C 0.5284(14) 0.7037(8) 0.3322(8) 0.066(3) Uani 1 1 d . . . . . C52 C 0.5926(15) 0.6607(8) 0.3000(9) 0.104(2) Uani 1 1 d . . . . . H52A H 0.5526 0.6314 0.2993 0.157 Uiso 1 1 calc R U . . . H52B H 0.6455 0.6437 0.3166 0.157 Uiso 1 1 calc R U . . . H52C H 0.6197 0.6803 0.2641 0.157 Uiso 1 1 calc R U . . . C53 C 0.4793(15) 0.6769(9) 0.3860(9) 0.104(2) Uani 1 1 d . . . . . H53A H 0.4416 0.7056 0.4042 0.157 Uiso 1 1 calc R U . . . H53B H 0.5279 0.6577 0.4050 0.157 Uiso 1 1 calc R U . . . H53C H 0.4361 0.6497 0.3845 0.157 Uiso 1 1 calc R U . . . C54 C 0.6010(15) 0.7487(8) 0.3320(9) 0.104(2) Uani 1 1 d . . . . . H54A H 0.6309 0.7661 0.2958 0.157 Uiso 1 1 calc R U . . . H54B H 0.6515 0.7299 0.3497 0.157 Uiso 1 1 calc R U . . . H54C H 0.5648 0.7776 0.3505 0.157 Uiso 1 1 calc R U . . . C55 C 0.2402(13) 0.8016(8) 0.4568(7) 0.054(2) Uani 1 1 d . . . . . C56 C 0.1971(15) 0.7681(7) 0.5131(7) 0.065(6) Uani 1 1 d . . . . . C57 C 0.1099(18) 0.7329(9) 0.5108(10) 0.126(10) Uani 1 1 d . . . . . H57A H 0.0598 0.7588 0.4977 0.189 Uiso 1 1 calc R U . . . H57B H 0.0818 0.7118 0.5459 0.189 Uiso 1 1 calc R U . . . H57C H 0.1355 0.7068 0.4872 0.189 Uiso 1 1 calc R U . . . C58 C 0.2720(15) 0.7265(9) 0.5288(9) 0.104(2) Uani 1 1 d . . . . . H58A H 0.2882 0.6996 0.5056 0.157 Uiso 1 1 calc R U . . . H58B H 0.2480 0.7066 0.5650 0.157 Uiso 1 1 calc R U . . . H58C H 0.3300 0.7453 0.5263 0.157 Uiso 1 1 calc R U . . . C59 C 0.1635(15) 0.8043(9) 0.5510(9) 0.104(2) Uani 1 1 d . . . . . H59A H 0.2178 0.8241 0.5524 0.157 Uiso 1 1 calc R U . . . H59B H 0.1376 0.7815 0.5857 0.157 Uiso 1 1 calc R U . . . H59C H 0.1127 0.8315 0.5404 0.157 Uiso 1 1 calc R U . . . C60 C 0.4739(14) 0.9047(7) 0.3876(8) 0.065(6) Uani 1 1 d . . . . . C61 C 0.5534(18) 0.9281(9) 0.4071(11) 0.088(7) Uani 1 1 d . U . . . C62 C 0.5389(18) 0.9885(9) 0.4049(11) 0.130(9) Uani 1 1 d . U . . . H62A H 0.5522 1.0085 0.3682 0.196 Uiso 1 1 calc R U . . . H62B H 0.5830 0.9996 0.4226 0.196 Uiso 1 1 calc R U . . . H62C H 0.4718 0.9978 0.4223 0.196 Uiso 1 1 calc R U . . . C63 C 0.536(2) 0.9015(11) 0.4672(12) 0.157(12) Uani 1 1 d . U . . . H63A H 0.4681 0.9094 0.4845 0.236 Uiso 1 1 calc R U . . . H63B H 0.5783 0.9175 0.4826 0.236 Uiso 1 1 calc R U . . . H63C H 0.5502 0.8609 0.4720 0.236 Uiso 1 1 calc R U . . . C64 C 0.646(2) 0.9092(11) 0.3817(13) 0.167(12) Uani 1 1 d . U . . . H64A H 0.6507 0.8681 0.3889 0.251 Uiso 1 1 calc R U . . . H64B H 0.6948 0.9225 0.3945 0.251 Uiso 1 1 calc R U . . . H64C H 0.6557 0.9236 0.3438 0.251 Uiso 1 1 calc R U . . . C65 C 0.404(2) 0.8161(13) 0.6125(12) 0.250(8) Uani 1 1 d D U . . . H65A H 0.4502 0.8149 0.5791 0.375 Uiso 1 1 calc R U . . . H65B H 0.3829 0.8552 0.6146 0.375 Uiso 1 1 calc R U . . . H65C H 0.3474 0.7958 0.6151 0.375 Uiso 1 1 calc R U . . . C66 C 0.452(2) 0.7885(9) 0.6581(12) 0.191(10) Uani 1 1 d D U . . . H66 H 0.4029 0.7966 0.6897 0.229 Uiso 1 1 calc R U . . . C67 C 0.524(2) 0.8343(11) 0.6463(15) 0.250(8) Uani 1 1 d D U . . . H67A H 0.5605 0.8269 0.6733 0.375 Uiso 1 1 calc R U . . . H67B H 0.4875 0.8709 0.6460 0.375 Uiso 1 1 calc R U . . . H67C H 0.5681 0.8344 0.6120 0.375 Uiso 1 1 calc R U . . . C68 C 0.100(2) 0.2577(14) 0.3551(14) 0.250(8) Uani 1 1 d D U . . . H68A H 0.1086 0.2811 0.3784 0.375 Uiso 1 1 calc R U . . . H68B H 0.0758 0.2220 0.3760 0.375 Uiso 1 1 calc R U . . . H68C H 0.0542 0.2771 0.3346 0.375 Uiso 1 1 calc R U . . . C69 C 0.198(2) 0.2467(11) 0.3179(11) 0.191(10) Uani 1 1 d D U . . . H69 H 0.2478 0.2234 0.3352 0.229 Uiso 1 1 calc R U . . . C70 C 0.174(2) 0.2235(13) 0.2731(13) 0.250(8) Uani 1 1 d D U . . . H70A H 0.1222 0.2476 0.2601 0.375 Uiso 1 1 calc R U . . . H70B H 0.1536 0.1853 0.2869 0.375 Uiso 1 1 calc R U . . . H70C H 0.2322 0.2233 0.2444 0.375 Uiso 1 1 calc R U . . . 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 Tb1 0.0526(6) 0.0535(5) 0.0200(5) -0.0075(4) -0.0140(4) -0.0167(4) Tb2 0.0370(5) 0.0547(5) 0.0215(4) 0.0050(3) -0.0162(4) -0.0170(4) Tb3 0.0372(5) 0.0538(5) 0.0300(5) 0.0162(4) -0.0202(4) -0.0167(4) Tb4 0.0436(5) 0.0408(4) 0.0446(6) 0.0177(4) -0.0210(4) -0.0072(4) Tb5 0.0352(5) 0.0327(4) 0.0196(4) -0.0041(3) -0.0107(3) -0.0034(3) Tb6 0.0277(4) 0.0366(4) 0.0151(4) -0.0003(3) -0.0085(3) -0.0089(3) Tb7 0.0280(4) 0.0323(4) 0.0261(4) 0.0060(3) -0.0138(3) -0.0064(3) Tb8 0.0502(5) 0.0279(4) 0.0405(5) 0.0023(3) -0.0209(4) -0.0075(4) P1 0.037(3) 0.042(2) 0.017(2) -0.0063(17) -0.0053(18) -0.0115(19) P2 0.043(3) 0.048(2) 0.021(2) -0.0094(19) -0.007(2) -0.003(2) P3 0.026(2) 0.045(2) 0.023(2) 0.0083(17) -0.0088(18) -0.0066(18) P4 0.029(2) 0.048(2) 0.018(2) 0.0042(17) -0.0083(18) -0.0107(19) P5 0.044(3) 0.031(2) 0.047(3) 0.0030(19) -0.019(2) -0.001(2) P6 0.039(3) 0.039(2) 0.043(3) 0.0122(19) -0.017(2) -0.014(2) O1 0.102(11) 0.074(8) 0.044(9) -0.033(7) -0.033(8) -0.009(7) O1A 0.096(10) 0.033(6) 0.058(9) -0.005(5) -0.043(8) -0.008(6) O1H2 0.031(6) 0.053(6) 0.038(7) 0.000(5) -0.021(5) -0.022(5) O1OH 0.052(7) 0.042(5) 0.014(6) -0.003(4) -0.021(5) -0.010(5) O1P1 0.032(6) 0.045(5) 0.017(6) -0.007(4) -0.005(5) -0.026(5) O1P2 0.054(8) 0.056(6) 0.033(7) -0.018(5) -0.014(6) -0.003(6) O1P3 0.038(3) 0.040(3) 0.021(3) 0.003(2) -0.009(3) -0.011(2) O1P4 0.028(3) 0.042(3) 0.025(4) 0.007(3) -0.010(3) -0.018(3) O1P5 0.047(7) 0.036(5) 0.046(8) 0.010(5) -0.010(6) 0.008(5) O1P6 0.046(7) 0.039(6) 0.049(8) 0.005(5) -0.018(6) -0.012(5) O2 0.051(8) 0.086(8) 0.050(9) -0.015(7) -0.017(7) -0.025(7) O2H2 0.058(7) 0.020(5) 0.035(7) 0.003(4) -0.017(6) -0.014(5) O2OH 0.051(7) 0.035(5) 0.021(6) 0.006(4) -0.014(5) -0.001(5) O2P1 0.032(6) 0.035(5) 0.030(6) -0.002(4) -0.012(5) -0.015(4) O2P2 0.050(7) 0.027(5) 0.028(7) -0.006(4) 0.000(5) -0.006(5) O2P3 0.038(3) 0.040(3) 0.021(3) 0.003(2) -0.009(3) -0.011(2) O2P4 0.028(3) 0.042(3) 0.025(4) 0.007(3) -0.010(3) -0.018(3) O2P5 0.055(8) 0.035(5) 0.056(9) 0.001(5) -0.023(6) 0.000(5) O2P6 0.042(7) 0.042(6) 0.057(8) -0.002(5) -0.018(6) -0.027(5) O3 0.068(8) 0.056(6) 0.023(7) 0.000(5) -0.018(6) -0.013(6) O3P1 0.038(6) 0.057(6) 0.022(6) -0.011(5) 0.003(5) -0.028(5) O3P2 0.031(6) 0.032(5) 0.030(6) -0.007(4) -0.009(5) -0.002(4) O3P3 0.038(3) 0.040(3) 0.021(3) 0.003(2) -0.009(3) -0.011(2) O3P4 0.028(3) 0.042(3) 0.025(4) 0.007(3) -0.010(3) -0.018(3) O3P5 0.030(6) 0.032(5) 0.030(6) 0.004(4) -0.006(5) -0.010(4) O3P6 0.028(6) 0.040(5) 0.039(7) 0.015(5) -0.011(5) -0.012(5) O4 0.073(9) 0.074(7) 0.013(6) -0.004(6) -0.006(6) -0.024(6) O5 0.065(8) 0.071(7) 0.030(7) 0.001(6) -0.014(6) -0.026(6) O6 0.068(9) 0.078(8) 0.080(11) 0.015(7) -0.059(8) -0.015(7) O7 0.043(7) 0.075(8) 0.055(9) 0.012(6) -0.037(7) -0.029(6) O8 0.053(8) 0.081(9) 0.056(9) 0.005(7) -0.036(7) -0.008(7) O9 0.049(8) 0.073(8) 0.056(9) 0.038(6) -0.028(7) -0.007(7) O10 0.073(10) 0.089(9) 0.040(9) 0.018(7) -0.022(7) -0.038(8) O11 0.040(7) 0.052(6) 0.035(7) 0.010(5) -0.005(6) -0.025(5) O12 0.088(11) 0.061(8) 0.077(12) 0.019(7) -0.036(9) -0.012(7) O13 0.084(11) 0.059(8) 0.059(10) 0.018(7) -0.031(9) -0.005(7) O14 0.045(7) 0.034(5) 0.034(7) 0.000(5) -0.015(5) -0.006(5) O15 0.076(8) 0.033(5) 0.014(6) 0.001(4) -0.006(5) -0.001(5) O16 0.041(7) 0.040(6) 0.046(8) -0.009(5) -0.015(6) -0.010(5) O17 0.032(6) 0.034(5) 0.036(7) 0.008(4) -0.017(5) -0.024(5) O18 0.027(6) 0.025(5) 0.021(6) -0.003(4) -0.005(4) -0.002(4) O19 0.047(7) 0.030(5) 0.012(5) 0.002(4) -0.005(5) -0.005(4) O20 0.030(6) 0.046(6) 0.048(8) -0.003(5) -0.019(6) -0.008(5) O21 0.042(6) 0.033(5) 0.019(6) 0.007(4) -0.012(5) -0.005(5) O22 0.079(9) 0.035(5) 0.024(7) 0.007(5) -0.021(6) -0.011(5) O23 0.090(10) 0.024(5) 0.063(9) -0.005(5) -0.023(7) -0.004(6) O24 0.088(10) 0.047(7) 0.082(11) -0.012(7) -0.059(8) 0.008(7) N2 0.070(13) 0.091(12) 0.17(2) -0.087(14) -0.002(13) -0.021(10) N5 0.147(11) 0.103(9) 0.185(12) -0.080(9) 0.044(8) 0.025(8) C1 0.147(13) 0.126(12) 0.137(13) -0.043(9) -0.036(9) -0.014(9) C1P1 0.053(11) 0.043(8) 0.012(8) 0.003(6) -0.001(7) -0.025(8) C1P2 0.035(10) 0.052(9) 0.030(10) -0.010(8) 0.007(8) -0.005(8) C1P3 0.034(6) 0.042(5) 0.046(7) 0.011(4) -0.014(5) -0.022(4) C1P4 0.036(10) 0.044(9) 0.032(10) 0.025(7) -0.006(8) -0.015(7) C1P5 0.034(6) 0.042(5) 0.046(7) 0.011(4) -0.014(5) -0.022(4) C1P6 0.034(6) 0.042(5) 0.046(7) 0.011(4) -0.014(5) -0.022(4) C2 0.184(16) 0.176(16) 0.186(16) -0.044(10) -0.033(10) -0.008(9) C2P1 0.047(11) 0.052(9) 0.043(12) 0.003(8) -0.027(9) -0.006(8) C2P2 0.065(13) 0.084(13) 0.023(11) -0.006(9) 0.004(9) -0.003(10) C2P3 0.029(6) 0.061(6) 0.073(9) 0.006(6) -0.008(5) -0.015(5) C2P4 0.064(13) 0.061(11) 0.044(13) -0.012(9) 0.021(10) -0.032(9) C2P5 0.068(14) 0.071(12) 0.068(16) 0.008(11) -0.010(12) 0.019(11) C2P6 0.089(5) 0.121(5) 0.097(6) 0.009(4) -0.031(4) -0.025(4) C3 0.254(9) 0.248(8) 0.249(9) -0.052(4) -0.058(4) -0.021(4) C3P1 0.044(11) 0.078(11) 0.016(9) -0.011(8) 0.008(8) -0.023(9) C3P2 0.029(10) 0.103(14) 0.050(14) -0.025(11) 0.006(9) -0.008(10) C3P3 0.029(6) 0.061(6) 0.073(9) 0.006(6) -0.008(5) -0.015(5) C3P4 0.025(10) 0.093(13) 0.059(14) -0.006(11) 0.000(9) 0.003(9) C3P5 0.071(14) 0.040(9) 0.071(16) -0.006(9) -0.005(11) 0.009(9) C3P6 0.089(5) 0.121(5) 0.097(6) 0.009(4) -0.031(4) -0.025(4) C4 0.254(9) 0.248(8) 0.249(9) -0.052(4) -0.058(4) -0.021(4) C4P1 0.029(10) 0.067(10) 0.051(12) 0.009(9) -0.023(9) -0.019(8) C4P2 0.071(14) 0.091(14) 0.037(13) -0.030(11) 0.013(10) 0.012(11) C4P3 0.029(6) 0.061(6) 0.073(9) 0.006(6) -0.008(5) -0.015(5) C4P4 0.060(13) 0.053(10) 0.055(14) 0.015(9) 0.009(10) -0.028(9) C4P5 0.031(10) 0.062(10) 0.059(14) -0.008(9) 0.001(9) -0.018(8) C4P6 0.080(15) 0.075(12) 0.039(13) 0.005(10) 0.009(11) -0.016(11) C5 0.064(7) 0.071(6) 0.029(6) -0.003(5) -0.021(5) -0.007(5) C6 0.054(12) 0.069(11) 0.064(14) 0.000(10) -0.042(11) -0.019(10) C7 0.089(5) 0.121(5) 0.097(6) 0.009(4) -0.031(4) -0.025(4) C8 0.089(5) 0.121(5) 0.097(6) 0.009(4) -0.031(4) -0.025(4) C9 0.089(5) 0.121(5) 0.097(6) 0.009(4) -0.031(4) -0.025(4) C10 0.064(7) 0.071(6) 0.029(6) -0.003(5) -0.021(5) -0.007(5) C11 0.065(8) 0.087(8) 0.049(8) 0.004(6) -0.028(6) -0.022(7) C12 0.089(5) 0.121(5) 0.097(6) 0.009(4) -0.031(4) -0.025(4) C13 0.089(5) 0.121(5) 0.097(6) 0.009(4) -0.031(4) -0.025(4) C14 0.21(3) 0.17(3) 0.09(2) -0.09(2) 0.08(2) -0.08(2) C15 0.064(7) 0.071(6) 0.029(6) -0.003(5) -0.021(5) -0.007(5) C16 0.065(8) 0.087(8) 0.049(8) 0.004(6) -0.028(6) -0.022(7) C17 0.102(11) 0.141(12) 0.124(12) -0.005(9) -0.057(9) -0.015(9) C18 0.138(12) 0.094(11) 0.110(12) -0.022(9) -0.029(9) -0.015(8) C19 0.089(10) 0.079(9) 0.065(10) -0.002(7) -0.037(8) -0.019(8) C20 0.019(11) 0.089(15) 0.059(14) 0.035(11) -0.018(9) -0.015(10) C21 0.062(17) 0.12(2) 0.15(3) -0.003(19) -0.027(18) 0.027(15) C22 0.183(16) 0.197(16) 0.196(17) -0.019(10) -0.070(10) 0.006(9) C23 0.134(13) 0.155(13) 0.143(14) -0.029(9) -0.036(9) 0.006(9) C24 0.095(11) 0.132(12) 0.116(12) -0.026(9) -0.037(9) 0.008(9) C25 0.082(16) 0.072(13) 0.031(13) 0.011(10) -0.005(11) -0.016(12) C26 0.086(15) 0.056(11) 0.048(13) 0.020(9) -0.035(12) -0.036(11) C27 0.128(13) 0.110(10) 0.061(10) 0.026(8) -0.033(9) -0.065(9) C28 0.128(13) 0.110(10) 0.061(10) 0.026(8) -0.033(9) -0.065(9) C29 0.128(13) 0.110(10) 0.061(10) 0.026(8) -0.033(9) -0.065(9) C30 0.11(2) 0.060(14) 0.10(2) 0.018(14) -0.031(18) -0.004(14) C31 0.15(2) 0.093(17) 0.13(3) 0.015(17) -0.09(2) 0.042(17) C32 0.089(5) 0.121(5) 0.097(6) 0.009(4) -0.031(4) -0.025(4) C33 0.089(5) 0.121(5) 0.097(6) 0.009(4) -0.031(4) -0.025(4) C34 0.089(5) 0.121(5) 0.097(6) 0.009(4) -0.031(4) -0.025(4) C35 0.047(10) 0.037(8) 0.022(9) -0.007(7) -0.014(8) 0.004(7) C36 0.068(13) 0.036(8) 0.040(12) 0.001(8) -0.019(10) -0.024(8) C37 0.21(3) 0.056(13) 0.11(2) 0.010(13) 0.09(2) -0.004(16) C38 0.22(3) 0.069(13) 0.13(2) 0.050(13) -0.14(2) -0.074(16) C39 0.14(2) 0.036(10) 0.057(15) -0.001(9) 0.022(14) -0.010(11) C40 0.037(10) 0.037(8) 0.018(9) 0.004(6) -0.004(7) -0.006(7) C41 0.054(12) 0.052(10) 0.069(15) -0.001(9) -0.047(11) -0.004(9) C42 0.072(15) 0.050(11) 0.14(2) -0.010(12) -0.064(15) -0.010(10) C43 0.22(3) 0.118(19) 0.15(3) 0.035(18) -0.16(3) -0.08(2) C44 0.031(12) 0.110(17) 0.16(3) -0.037(17) -0.038(14) 0.017(12) C45 0.013(6) 0.028(6) 0.027(7) 0.000(5) -0.010(5) -0.013(5) C46 0.043(10) 0.030(7) 0.022(9) -0.004(6) -0.004(7) 0.002(7) C47 0.057(11) 0.048(9) 0.021(9) -0.011(7) -0.019(8) 0.002(8) C48 0.081(14) 0.058(10) 0.034(11) -0.015(8) -0.031(10) -0.005(10) C49 0.079(13) 0.044(9) 0.014(9) 0.000(7) -0.020(9) -0.015(8) C50 0.045(10) 0.020(7) 0.046(11) 0.017(7) -0.029(9) -0.017(7) C51 0.065(8) 0.087(8) 0.049(8) 0.004(6) -0.028(6) -0.022(7) C52 0.089(5) 0.121(5) 0.097(6) 0.009(4) -0.031(4) -0.025(4) C53 0.089(5) 0.121(5) 0.097(6) 0.009(4) -0.031(4) -0.025(4) C54 0.089(5) 0.121(5) 0.097(6) 0.009(4) -0.031(4) -0.025(4) C55 0.064(7) 0.071(6) 0.029(6) -0.003(5) -0.021(5) -0.007(5) C56 0.096(16) 0.057(11) 0.029(12) 0.005(9) -0.008(11) -0.001(11) C57 0.19(3) 0.105(18) 0.10(2) 0.006(15) -0.04(2) -0.092(19) C58 0.089(5) 0.121(5) 0.097(6) 0.009(4) -0.031(4) -0.025(4) C59 0.089(5) 0.121(5) 0.097(6) 0.009(4) -0.031(4) -0.025(4) C60 0.072(14) 0.056(11) 0.081(16) 0.009(10) -0.061(13) -0.007(10) C61 0.093(10) 0.084(10) 0.099(11) -0.019(8) -0.042(8) -0.004(8) C62 0.158(17) 0.088(13) 0.170(19) -0.023(13) -0.079(15) -0.024(13) C63 0.190(19) 0.144(17) 0.18(2) -0.050(15) -0.071(16) -0.066(14) C64 0.152(19) 0.162(18) 0.21(2) -0.080(16) -0.014(16) -0.066(15) C65 0.254(9) 0.248(8) 0.249(9) -0.052(4) -0.058(4) -0.021(4) C66 0.194(15) 0.205(15) 0.183(16) -0.030(12) -0.050(12) -0.051(12) C67 0.254(9) 0.248(8) 0.249(9) -0.052(4) -0.058(4) -0.021(4) C68 0.254(9) 0.248(8) 0.249(9) -0.052(4) -0.058(4) -0.021(4) C69 0.194(15) 0.205(15) 0.183(16) -0.030(12) -0.050(12) -0.051(12) C70 0.254(9) 0.248(8) 0.249(9) -0.052(4) -0.058(4) -0.021(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 Tb1 Tb2 3.8575(10) . ? Tb1 Tb6 3.8913(10) . ? Tb1 P1 3.033(4) . ? Tb1 O1 2.415(10) . ? Tb1 O1OH 2.352(9) . ? Tb1 O1P1 2.430(9) . ? Tb1 O1P2 2.250(10) . ? Tb1 O2 2.382(10) . ? Tb1 O3 2.624(10) . ? Tb1 O3P1 2.418(10) . ? Tb1 O4 2.332(11) . ? Tb1 C5 2.863(17) . ? Tb2 Tb3 3.6493(11) . ? Tb2 P3 3.091(4) . ? Tb2 O1OH 2.419(8) . ? Tb2 O1P3 2.460(8) . ? Tb2 O1P4 2.343(9) . ? Tb2 O3 2.375(11) . ? Tb2 O3P3 2.455(9) . ? Tb2 O5 2.293(11) . ? Tb2 O6 2.385(10) . ? Tb2 O7 2.557(10) . ? Tb2 C15 2.816(17) . ? Tb3 Tb4 3.8633(12) . ? Tb3 P4 3.122(4) . ? Tb3 O1P3 2.334(9) . ? Tb3 O1P4 2.484(8) . ? Tb3 O2OH 2.342(9) . ? Tb3 O2P4 2.449(8) . ? Tb3 O7 2.414(11) . ? Tb3 O8 2.302(11) . ? Tb3 O10 2.351(12) . ? Tb3 O11 2.520(9) . ? Tb3 C25 2.817(19) . ? Tb4 Tb7 3.9263(9) . ? Tb4 P6 3.028(4) . ? Tb4 O1P5 2.287(11) . ? Tb4 O1P6 2.349(10) . ? Tb4 O2OH 2.415(9) . ? Tb4 O3P6 2.486(8) . ? Tb4 O9 2.292(12) . ? Tb4 O11 2.447(11) . ? Tb4 O12 2.381(12) . ? Tb4 O13 2.451(11) . ? Tb4 C30 2.828(16) . ? Tb5 Tb6 3.9292(9) . ? Tb5 P2 3.039(4) . ? Tb5 O2P1 2.269(9) . ? Tb5 O2P2 2.365(9) . ? Tb5 O3P2 2.438(9) . ? Tb5 O14 2.429(9) . ? Tb5 O15 2.345(9) . ? Tb5 O16 2.378(9) . ? Tb5 O17 2.442(8) . ? Tb5 O18 2.378(7) . ? Tb5 C35 2.758(15) . ? Tb5 C40 2.785(15) . ? Tb6 O1H2 2.414(8) . ? Tb6 O1OH 2.411(9) . ? Tb6 O1P1 2.390(8) . ? Tb6 O3P2 2.321(8) . ? Tb6 O3P3 2.343(8) . ? Tb6 O3P4 2.301(9) . ? Tb6 O18 2.544(9) . ? Tb6 O19 2.453(9) . ? Tb6 C45 2.883(14) . ? Tb7 Tb8 3.9004(10) . ? Tb7 O2H2 2.409(9) . ? Tb7 O2OH 2.424(9) . ? Tb7 O2P3 2.334(9) . ? Tb7 O2P4 2.360(9) . ? Tb7 O3P5 2.298(9) . ? Tb7 O3P6 2.378(9) . ? Tb7 O20 2.457(9) . ? Tb7 O21 2.557(9) . ? Tb7 C50 2.883(14) . ? Tb8 P5 3.038(4) . ? Tb8 O1A 2.409(10) . ? Tb8 O2P5 2.348(9) . ? Tb8 O2P6 2.262(11) . ? Tb8 O3P5 2.497(9) . ? Tb8 O21 2.390(9) . ? Tb8 O22 2.408(9) . ? Tb8 O23 2.464(12) . ? Tb8 O24 2.345(11) . ? Tb8 C55 2.813(18) . ? Tb8 C60 2.740(17) . ? P1 O1P1 1.532(9) . ? P1 O2P1 1.484(9) . ? P1 O3P1 1.538(9) . ? P1 C1P1 1.810(15) . ? P2 O1P2 1.510(10) . ? P2 O2P2 1.499(10) . ? P2 O3P2 1.541(9) . ? P2 C1P2 1.811(15) . ? P3 O1P3 1.530(10) . ? P3 O2P3 1.509(9) . ? P3 O3P3 1.551(9) . ? P3 C1P3 1.816(15) . ? P4 O1P4 1.500(9) . ? P4 O2P4 1.534(9) . ? P4 O3P4 1.512(9) . ? P4 C1P4 1.751(15) . ? P5 O1P5 1.517(11) . ? P5 O2P5 1.526(11) . ? P5 O3P5 1.547(8) . ? P5 C1P5 1.792(16) . ? P6 O1P6 1.529(9) . ? P6 O2P6 1.531(11) . ? P6 O3P6 1.544(10) . ? P6 C1P6 1.854(16) . ? O1 C1 1.47(2) . ? O1A C60 1.251(17) . ? O2 C5 1.238(17) . ? O3 C5 1.247(19) . ? O4 C10 1.236(18) . ? O5 C10 1.246(17) . ? O6 C15 1.28(2) . ? O7 C15 1.170(19) . ? O8 C20 1.25(2) . ? O9 C20 1.29(2) . ? O10 C25 1.238(19) . ? O11 C25 1.28(2) . ? O12 C30 1.34(2) . ? O13 C30 1.16(2) . ? O14 C35 1.246(16) . ? O15 C35 1.271(14) . ? O16 C40 1.232(15) . ? O17 C40 1.306(14) . ? O18 C45 1.284(13) . ? O19 C45 1.252(14) . ? O20 C50 1.263(16) . ? O21 C50 1.250(14) . ? O22 C55 1.310(18) . ? O23 C55 1.233(18) . ? O24 C60 1.291(18) . ? N2 C69 1.508(17) . ? N5 C66 1.533(11) . ? C1 C2 1.535(13) . ? C1P1 C2P1 1.548(18) . ? C1P1 C3P1 1.493(17) . ? C1P1 C4P1 1.546(18) . ? C1P2 C2P2 1.47(2) . ? C1P2 C3P2 1.53(2) . ? C1P2 C4P2 1.545(18) . ? C1P3 C2P3 1.534(18) . ? C1P3 C3P3 1.54(2) . ? C1P3 C4P3 1.571(19) . ? C1P4 C2P4 1.517(19) . ? C1P4 C3P4 1.53(2) . ? C1P4 C4P4 1.557(18) . ? C1P5 C2P5 1.589(19) . ? C1P5 C3P5 1.51(2) . ? C1P5 C4P5 1.503(19) . ? C1P6 C2P6 1.53(2) . ? C1P6 C3P6 1.56(2) . ? C1P6 C4P6 1.49(2) . ? C2 C3 1.499(13) . ? C2 C4 1.512(13) . ? C5 C6 1.53(2) . ? C6 C7 1.54(3) . ? C6 C8 1.57(2) . ? C6 C9 1.51(2) . ? C10 C11 1.53(2) . ? C11 C12 1.50(2) . ? C11 C13 1.49(2) . ? C11 C14 1.61(3) . ? C15 C16 1.58(2) . ? C16 C17 1.43(2) . ? C16 C18 1.44(2) . ? C16 C19 1.55(2) . ? C20 C21 1.575(16) . ? C21 C22 1.526(13) . ? C21 C23 1.555(17) . ? C21 C24 1.49(3) . ? C25 C26 1.48(2) . ? C26 C27 1.516(11) . ? C26 C28 1.515(15) . ? C26 C29 1.506(16) . ? C30 C31 1.523(10) . ? C31 C32 1.485(13) . ? C31 C33 1.472(12) . ? C31 C34 1.524(11) . ? C35 C36 1.52(2) . ? C36 C37 1.46(2) . ? C36 C38 1.47(2) . ? C36 C39 1.580(19) . ? C40 C41 1.539(19) . ? C41 C42 1.46(2) . ? C41 C43 1.51(3) . ? C41 C44 1.54(2) . ? C45 C46 1.539(19) . ? C46 C47 1.492(16) . ? C46 C48 1.525(19) . ? C46 C49 1.567(17) . ? C50 C51 1.55(2) . ? C51 C52 1.55(2) . ? C51 C53 1.45(3) . ? C51 C54 1.58(2) . ? C55 C56 1.53(2) . ? C56 C57 1.59(3) . ? C56 C58 1.43(2) . ? C56 C59 1.43(2) . ? C60 C61 1.55(3) . ? C61 C62 1.43(2) . ? C61 C63 1.54(3) . ? C61 C64 1.37(3) . ? C65 C66 1.517(13) . ? C66 C67 1.508(13) . ? C68 C69 1.501(18) . ? C69 C70 1.545(13) . ? 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 Tb2 Tb1 Tb6 59.999(18) . . ? P1 Tb1 Tb2 105.78(7) . . ? P1 Tb1 Tb6 63.17(7) . . ? O1 Tb1 Tb2 146.3(3) . . ? O1 Tb1 Tb6 151.6(3) . . ? O1 Tb1 P1 103.7(3) . . ? O1 Tb1 O1P1 133.5(4) . . ? O1 Tb1 O3 124.0(4) . . ? O1 Tb1 O3P1 74.4(4) . . ? O1 Tb1 C5 99.2(5) . . ? O1OH Tb1 Tb2 36.6(2) . . ? O1OH Tb1 Tb6 35.7(2) . . ? O1OH Tb1 P1 98.3(2) . . ? O1OH Tb1 O1 150.3(4) . . ? O1OH Tb1 O1P1 69.0(3) . . ? O1OH Tb1 O2 123.1(4) . . ? O1OH Tb1 O3 72.6(3) . . ? O1OH Tb1 O3P1 128.3(3) . . ? O1OH Tb1 C5 98.1(4) . . ? O1P1 Tb1 Tb2 78.1(2) . . ? O1P1 Tb1 Tb6 35.8(2) . . ? O1P1 Tb1 P1 30.1(2) . . ? O1P1 Tb1 O3 80.5(3) . . ? O1P1 Tb1 C5 93.4(4) . . ? O1P2 Tb1 Tb2 117.6(2) . . ? O1P2 Tb1 Tb6 73.9(2) . . ? O1P2 Tb1 P1 85.8(3) . . ? O1P2 Tb1 O1 80.3(4) . . ? O1P2 Tb1 O1OH 81.5(3) . . ? O1P2 Tb1 O1P1 88.4(3) . . ? O1P2 Tb1 O2 154.9(4) . . ? O1P2 Tb1 O3 154.1(3) . . ? O1P2 Tb1 O3P1 88.1(4) . . ? O1P2 Tb1 O4 95.9(4) . . ? O1P2 Tb1 C5 177.9(5) . . ? O2 Tb1 Tb2 86.6(3) . . ? O2 Tb1 Tb6 128.1(3) . . ? O2 Tb1 P1 94.1(3) . . ? O2 Tb1 O1 75.3(4) . . ? O2 Tb1 O1P1 104.0(3) . . ? O2 Tb1 O3 51.0(3) . . ? O2 Tb1 O3P1 79.7(4) . . ? O2 Tb1 C5 25.2(4) . . ? O3 Tb1 Tb2 37.2(2) . . ? O3 Tb1 Tb6 83.6(2) . . ? O3 Tb1 P1 95.5(2) . . ? O3 Tb1 C5 25.8(4) . . ? O3P1 Tb1 Tb2 130.5(2) . . ? O3P1 Tb1 Tb6 92.7(2) . . ? O3P1 Tb1 P1 30.2(2) . . ? O3P1 Tb1 O1P1 60.1(3) . . ? O3P1 Tb1 O3 106.0(3) . . ? O3P1 Tb1 C5 93.8(4) . . ? O4 Tb1 Tb2 68.4(3) . . ? O4 Tb1 Tb6 111.9(3) . . ? O4 Tb1 P1 174.1(3) . . ? O4 Tb1 O1 82.2(4) . . ? O4 Tb1 O1OH 76.5(3) . . ? O4 Tb1 O1P1 144.2(3) . . ? O4 Tb1 O2 86.7(4) . . ? O4 Tb1 O3 80.4(4) . . ? O4 Tb1 O3P1 155.3(3) . . ? O4 Tb1 C5 81.9(4) . . ? C5 Tb1 Tb2 61.8(4) . . ? C5 Tb1 Tb6 107.0(4) . . ? C5 Tb1 P1 96.3(4) . . ? Tb3 Tb2 Tb1 156.00(3) . . ? P3 Tb2 Tb1 110.78(7) . . ? P3 Tb2 Tb3 61.66(7) . . ? O1OH Tb2 Tb1 35.5(2) . . ? O1OH Tb2 Tb3 120.6(2) . . ? O1OH Tb2 P3 96.9(2) . . ? O1OH Tb2 O1P3 122.8(3) . . ? O1OH Tb2 O3P3 70.0(3) . . ? O1OH Tb2 O7 144.2(3) . . ? O1OH Tb2 C15 157.9(4) . . ? O1P3 Tb2 Tb1 139.7(2) . . ? O1P3 Tb2 Tb3 39.2(2) . . ? O1P3 Tb2 P3 29.3(2) . . ? O1P3 Tb2 O7 66.1(3) . . ? O1P3 Tb2 C15 74.6(4) . . ? O1P4 Tb2 Tb1 116.4(2) . . ? O1P4 Tb2 Tb3 42.4(2) . . ? O1P4 Tb2 P3 81.4(2) . . ? O1P4 Tb2 O1OH 82.5(3) . . ? O1P4 Tb2 O1P3 74.1(3) . . ? O1P4 Tb2 O3 158.3(3) . . ? O1P4 Tb2 O3P3 90.5(3) . . ? O1P4 Tb2 O6 117.5(4) . . ? O1P4 Tb2 O7 66.2(3) . . ? O1P4 Tb2 C15 90.5(5) . . ? O3 Tb2 Tb1 41.9(2) . . ? O3 Tb2 Tb3 158.0(2) . . ? O3 Tb2 P3 104.5(3) . . ? O3 Tb2 O1OH 76.1(3) . . ? O3 Tb2 O1P3 120.9(3) . . ? O3 Tb2 O3P3 85.5(3) . . ? O3 Tb2 O6 81.8(4) . . ? O3 Tb2 O7 132.6(3) . . ? O3 Tb2 C15 108.1(5) . . ? O3P3 Tb2 Tb1 81.32(19) . . ? O3P3 Tb2 Tb3 87.2(2) . . ? O3P3 Tb2 P3 29.8(2) . . ? O3P3 Tb2 O1P3 59.1(3) . . ? O3P3 Tb2 O7 124.5(3) . . ? O3P3 Tb2 C15 131.3(4) . . ? O5 Tb2 Tb1 69.1(3) . . ? O5 Tb2 Tb3 114.7(3) . . ? O5 Tb2 P3 171.2(3) . . ? O5 Tb2 O1OH 78.0(3) . . ? O5 Tb2 O1P3 151.1(3) . . ? O5 Tb2 O1P4 90.8(4) . . ? O5 Tb2 O3 81.4(4) . . ? O5 Tb2 O3P3 147.5(3) . . ? O5 Tb2 O6 82.6(4) . . ? O5 Tb2 O7 85.3(4) . . ? O5 Tb2 C15 81.2(4) . . ? O6 Tb2 Tb1 118.5(3) . . ? O6 Tb2 Tb3 85.3(3) . . ? O6 Tb2 P3 104.5(3) . . ? O6 Tb2 O1OH 152.4(3) . . ? O6 Tb2 O1P3 82.8(4) . . ? O6 Tb2 O3P3 124.8(4) . . ? O6 Tb2 O7 51.3(4) . . ? O6 Tb2 C15 26.9(4) . . ? O7 Tb2 Tb1 154.1(3) . . ? O7 Tb2 Tb3 41.3(2) . . ? O7 Tb2 P3 95.1(3) . . ? O7 Tb2 C15 24.5(4) . . ? C15 Tb2 Tb1 139.2(4) . . ? C15 Tb2 Tb3 62.5(4) . . ? C15 Tb2 P3 102.8(4) . . ? Tb2 Tb3 Tb4 157.97(3) . . ? P4 Tb3 Tb2 62.21(8) . . ? P4 Tb3 Tb4 110.63(8) . . ? O1P3 Tb3 Tb2 41.7(2) . . ? O1P3 Tb3 Tb4 119.4(2) . . ? O1P3 Tb3 P4 83.1(2) . . ? O1P3 Tb3 O1P4 73.8(3) . . ? O1P3 Tb3 O2OH 85.0(3) . . ? O1P3 Tb3 O2P4 91.9(3) . . ? O1P3 Tb3 O7 70.4(3) . . ? O1P3 Tb3 O10 148.9(4) . . ? O1P3 Tb3 O11 157.7(3) . . ? O1P3 Tb3 C25 169.5(5) . . ? O1P4 Tb3 Tb2 39.5(2) . . ? O1P4 Tb3 Tb4 138.5(2) . . ? O1P4 Tb3 P4 28.2(2) . . ? O1P4 Tb3 O11 122.1(3) . . ? O1P4 Tb3 C25 110.6(5) . . ? O2OH Tb3 Tb2 121.7(2) . . ? O2OH Tb3 Tb4 36.3(2) . . ? O2OH Tb3 P4 97.0(2) . . ? O2OH Tb3 O1P4 121.6(3) . . ? O2OH Tb3 O2P4 70.5(3) . . ? O2OH Tb3 O7 151.2(4) . . ? O2OH Tb3 O10 125.6(4) . . ? O2OH Tb3 O11 73.3(3) . . ? O2OH Tb3 C25 99.9(5) . . ? O2P4 Tb3 Tb2 86.7(2) . . ? O2P4 Tb3 Tb4 82.3(2) . . ? O2P4 Tb3 P4 28.9(2) . . ? O2P4 Tb3 O1P4 57.0(3) . . ? O2P4 Tb3 O11 85.9(3) . . ? O2P4 Tb3 C25 98.5(5) . . ? O7 Tb3 Tb2 44.3(2) . . ? O7 Tb3 Tb4 153.4(2) . . ? O7 Tb3 P4 94.6(2) . . ? O7 Tb3 O1P4 66.4(3) . . ? O7 Tb3 O2P4 123.4(3) . . ? O7 Tb3 O11 128.7(4) . . ? O7 Tb3 C25 102.2(5) . . ? O8 Tb3 Tb2 113.9(3) . . ? O8 Tb3 Tb4 69.9(3) . . ? O8 Tb3 P4 171.4(3) . . ? O8 Tb3 O1P3 89.3(4) . . ? O8 Tb3 O1P4 151.4(4) . . ? O8 Tb3 O2OH 78.4(4) . . ? O8 Tb3 O2P4 148.6(4) . . ? O8 Tb3 O7 86.4(4) . . ? O8 Tb3 O10 91.4(4) . . ? O8 Tb3 O11 81.4(4) . . ? O8 Tb3 C25 82.7(5) . . ? O10 Tb3 Tb2 111.4(3) . . ? O10 Tb3 Tb4 89.8(3) . . ? O10 Tb3 P4 97.1(3) . . ? O10 Tb3 O1P4 91.7(4) . . ? O10 Tb3 O2P4 103.2(4) . . ? O10 Tb3 O7 78.7(4) . . ? O10 Tb3 O11 52.2(4) . . ? O10 Tb3 C25 25.7(4) . . ? O11 Tb3 Tb2 159.4(2) . . ? O11 Tb3 Tb4 38.3(3) . . ? O11 Tb3 P4 104.4(2) . . ? O11 Tb3 C25 26.9(4) . . ? C25 Tb3 Tb2 136.9(4) . . ? C25 Tb3 Tb4 64.0(4) . . ? C25 Tb3 P4 105.3(4) . . ? Tb3 Tb4 Tb7 59.589(18) . . ? P6 Tb4 Tb3 107.88(8) . . ? P6 Tb4 Tb7 62.50(8) . . ? O1P5 Tb4 Tb3 114.1(2) . . ? O1P5 Tb4 Tb7 72.3(2) . . ? O1P5 Tb4 P6 83.5(3) . . ? O1P5 Tb4 O1P6 84.6(4) . . ? O1P5 Tb4 O2OH 79.8(3) . . ? O1P5 Tb4 O3P6 87.1(3) . . ? O1P5 Tb4 O9 93.1(4) . . ? O1P5 Tb4 O11 153.2(3) . . ? O1P5 Tb4 O12 126.0(4) . . ? O1P5 Tb4 O13 74.2(4) . . ? O1P5 Tb4 C30 98.0(6) . . ? O1P6 Tb4 Tb3 134.4(2) . . ? O1P6 Tb4 Tb7 91.3(2) . . ? O1P6 Tb4 P6 29.8(2) . . ? O1P6 Tb4 O2OH 127.1(3) . . ? O1P6 Tb4 O3P6 60.3(3) . . ? O1P6 Tb4 O11 110.7(3) . . ? O1P6 Tb4 O12 80.3(4) . . ? O1P6 Tb4 O13 78.2(4) . . ? O1P6 Tb4 C30 76.4(5) . . ? O2OH Tb4 Tb3 35.1(2) . . ? O2OH Tb4 Tb7 35.8(2) . . ? O2OH Tb4 P6 98.0(2) . . ? O2OH Tb4 O3P6 68.7(3) . . ? O2OH Tb4 O11 73.4(3) . . ? O2OH Tb4 O13 141.6(4) . . ? O2OH Tb4 C30 155.5(5) . . ? O3P6 Tb4 Tb3 78.7(2) . . ? O3P6 Tb4 Tb7 35.3(2) . . ? O3P6 Tb4 P6 30.6(2) . . ? O3P6 Tb4 C30 135.8(5) . . ? O9 Tb4 Tb3 68.4(3) . . ? O9 Tb4 Tb7 111.2(3) . . ? O9 Tb4 P6 173.5(3) . . ? O9 Tb4 O1P6 155.6(4) . . ? O9 Tb4 O2OH 75.9(3) . . ? O9 Tb4 O3P6 144.0(4) . . ? O9 Tb4 O11 81.7(4) . . ? O9 Tb4 O12 81.5(4) . . ? O9 Tb4 O13 77.8(4) . . ? O9 Tb4 C30 79.9(6) . . ? O11 Tb4 Tb3 39.6(2) . . ? O11 Tb4 Tb7 85.0(2) . . ? O11 Tb4 P6 98.8(3) . . ? O11 Tb4 O3P6 82.2(3) . . ? O11 Tb4 O13 129.3(4) . . ? O11 Tb4 C30 106.8(6) . . ? O12 Tb4 Tb3 113.3(3) . . ? O12 Tb4 Tb7 158.3(3) . . ? O12 Tb4 P6 105.0(3) . . ? O12 Tb4 O2OH 146.7(4) . . ? O12 Tb4 O3P6 126.5(4) . . ? O12 Tb4 O11 79.4(4) . . ? O12 Tb4 O13 52.1(4) . . ? O12 Tb4 C30 28.1(5) . . ? O13 Tb4 Tb3 145.4(3) . . ? O13 Tb4 Tb7 145.7(3) . . ? O13 Tb4 P6 106.5(3) . . ? O13 Tb4 O3P6 135.9(4) . . ? O13 Tb4 C30 24.1(6) . . ? C30 Tb4 Tb3 135.2(5) . . ? C30 Tb4 Tb7 165.2(5) . . ? C30 Tb4 P6 106.0(5) . . ? P2 Tb5 Tb6 61.44(7) . . ? O2P1 Tb5 Tb6 74.3(2) . . ? O2P1 Tb5 P2 84.2(3) . . ? O2P1 Tb5 O2P2 86.1(3) . . ? O2P1 Tb5 O3P2 86.3(3) . . ? O2P1 Tb5 O14 80.7(3) . . ? O2P1 Tb5 O15 93.7(4) . . ? O2P1 Tb5 O16 157.6(3) . . ? O2P1 Tb5 O17 148.5(3) . . ? O2P1 Tb5 O18 75.4(3) . . ? O2P1 Tb5 C35 88.6(4) . . ? O2P1 Tb5 C40 175.5(4) . . ? O2P2 Tb5 Tb6 89.8(2) . . ? O2P2 Tb5 P2 28.9(2) . . ? O2P2 Tb5 O3P2 59.1(3) . . ? O2P2 Tb5 O14 78.7(3) . . ? O2P2 Tb5 O16 81.7(3) . . ? O2P2 Tb5 O17 111.3(3) . . ? O2P2 Tb5 O18 127.9(3) . . ? O2P2 Tb5 C35 104.8(4) . . ? O2P2 Tb5 C40 98.1(4) . . ? O3P2 Tb5 Tb6 33.40(18) . . ? O3P2 Tb5 P2 30.21(19) . . ? O3P2 Tb5 O17 81.2(3) . . ? O3P2 Tb5 C35 163.4(4) . . ? O3P2 Tb5 C40 94.5(4) . . ? O14 Tb5 Tb6 153.1(2) . . ? O14 Tb5 P2 106.8(3) . . ? O14 Tb5 O3P2 136.5(3) . . ? O14 Tb5 O17 127.3(3) . . ? O14 Tb5 C35 26.9(3) . . ? O14 Tb5 C40 101.6(4) . . ? O15 Tb5 Tb6 136.3(2) . . ? O15 Tb5 P2 160.7(2) . . ? O15 Tb5 O2P2 131.9(3) . . ? O15 Tb5 O3P2 169.0(3) . . ? O15 Tb5 O14 54.1(3) . . ? O15 Tb5 O16 80.9(4) . . ? O15 Tb5 O17 93.3(3) . . ? O15 Tb5 O18 98.0(3) . . ? O15 Tb5 C35 27.3(3) . . ? O15 Tb5 C40 84.6(4) . . ? O16 Tb5 Tb6 124.1(2) . . ? O16 Tb5 P2 93.8(3) . . ? O16 Tb5 O3P2 103.1(3) . . ? O16 Tb5 O14 78.5(3) . . ? O16 Tb5 O17 54.0(3) . . ? O16 Tb5 C35 76.5(4) . . ? O16 Tb5 C40 26.1(3) . . ? O17 Tb5 Tb6 79.5(2) . . ? O17 Tb5 P2 98.6(2) . . ? O17 Tb5 C35 110.5(4) . . ? O17 Tb5 C40 28.0(3) . . ? O18 Tb5 Tb6 38.5(2) . . ? O18 Tb5 P2 99.9(2) . . ? O18 Tb5 O3P2 71.3(3) . . ? O18 Tb5 O14 141.8(3) . . ? O18 Tb5 O16 126.8(3) . . ? O18 Tb5 O17 73.2(3) . . ? O18 Tb5 C35 122.6(4) . . ? O18 Tb5 C40 100.7(3) . . ? C35 Tb5 Tb6 156.9(3) . . ? C35 Tb5 P2 133.4(3) . . ? C35 Tb5 C40 91.7(4) . . ? C40 Tb5 Tb6 104.1(3) . . ? C40 Tb5 P2 98.8(3) . . ? Tb1 Tb6 Tb5 84.52(2) . . ? Tb2 Tb6 Tb1 59.568(18) . . ? Tb2 Tb6 Tb5 143.87(2) . . ? O1H2 Tb6 Tb1 142.3(2) . . ? O1H2 Tb6 Tb2 136.8(2) . . ? O1H2 Tb6 Tb5 74.5(2) . . ? O1H2 Tb6 O18 71.9(3) . . ? O1H2 Tb6 O19 74.1(3) . . ? O1H2 Tb6 C45 69.2(3) . . ? O1OH Tb6 Tb1 34.7(2) . . ? O1OH Tb6 Tb2 36.74(19) . . ? O1OH Tb6 Tb5 112.99(19) . . ? O1OH Tb6 O1H2 130.6(3) . . ? O1OH Tb6 O18 142.1(3) . . ? O1OH Tb6 O19 150.4(3) . . ? O1OH Tb6 C45 159.1(3) . . ? O1P1 Tb6 Tb1 36.5(2) . . ? O1P1 Tb6 Tb2 78.1(2) . . ? O1P1 Tb6 Tb5 69.6(2) . . ? O1P1 Tb6 O1H2 144.0(3) . . ? O1P1 Tb6 O1OH 68.7(3) . . ? O1P1 Tb6 O18 77.4(3) . . ? O1P1 Tb6 O19 101.2(3) . . ? O1P1 Tb6 C45 91.1(3) . . ? O3P2 Tb6 Tb1 70.0(2) . . ? O3P2 Tb6 Tb2 122.4(2) . . ? O3P2 Tb6 Tb5 35.3(2) . . ? O3P2 Tb6 O1H2 75.0(3) . . ? O3P2 Tb6 O1OH 85.7(3) . . ? O3P2 Tb6 O1P1 77.4(3) . . ? O3P2 Tb6 O3P3 151.7(3) . . ? O3P2 Tb6 O18 70.3(3) . . ? O3P2 Tb6 O19 120.2(3) . . ? O3P2 Tb6 C45 95.2(3) . . ? O3P3 Tb6 Tb1 81.9(2) . . ? O3P3 Tb6 Tb2 37.1(2) . . ? O3P3 Tb6 Tb5 141.6(2) . . ? O3P3 Tb6 O1H2 133.0(3) . . ? O3P3 Tb6 O1OH 72.1(3) . . ? O3P3 Tb6 O1P1 78.3(3) . . ? O3P3 Tb6 O18 117.8(3) . . ? O3P3 Tb6 O19 78.7(3) . . ? O3P3 Tb6 C45 99.5(3) . . ? O3P4 Tb6 Tb1 108.5(2) . . ? O3P4 Tb6 Tb2 68.2(2) . . ? O3P4 Tb6 Tb5 134.1(2) . . ? O3P4 Tb6 O1H2 68.8(3) . . ? O3P4 Tb6 O1OH 74.4(3) . . ? O3P4 Tb6 O1P1 142.5(3) . . ? O3P4 Tb6 O3P2 106.8(3) . . ? O3P4 Tb6 O3P3 84.3(3) . . ? O3P4 Tb6 O18 139.8(3) . . ? O3P4 Tb6 O19 107.7(3) . . ? O3P4 Tb6 C45 124.7(3) . . ? O18 Tb6 Tb1 107.71(18) . . ? O18 Tb6 Tb2 148.67(19) . . ? O18 Tb6 Tb5 35.59(17) . . ? O18 Tb6 C45 26.4(3) . . ? O19 Tb6 Tb1 136.6(2) . . ? O19 Tb6 Tb2 115.3(2) . . ? O19 Tb6 Tb5 87.19(19) . . ? O19 Tb6 O18 51.8(2) . . ? O19 Tb6 C45 25.5(3) . . ? C45 Tb6 Tb1 126.7(2) . . ? C45 Tb6 Tb2 136.5(2) . . ? C45 Tb6 Tb5 61.7(2) . . ? Tb3 Tb7 Tb4 59.40(2) . . ? Tb3 Tb7 Tb8 145.09(2) . . ? Tb8 Tb7 Tb4 85.69(2) . . ? O2H2 Tb7 Tb3 134.8(2) . . ? O2H2 Tb7 Tb4 143.9(2) . . ? O2H2 Tb7 Tb8 73.9(2) . . ? O2H2 Tb7 O2OH 130.7(3) . . ? O2H2 Tb7 O20 73.8(3) . . ? O2H2 Tb7 O21 70.6(3) . . ? O2H2 Tb7 C50 67.7(4) . . ? O2OH Tb7 Tb3 35.0(2) . . ? O2OH Tb7 Tb4 35.7(2) . . ? O2OH Tb7 Tb8 114.2(2) . . ? O2OH Tb7 O20 149.8(3) . . ? O2OH Tb7 O21 144.5(3) . . ? O2OH Tb7 C50 160.9(4) . . ? O2P3 Tb7 Tb3 66.8(2) . . ? O2P3 Tb7 Tb4 108.2(2) . . ? O2P3 Tb7 Tb8 131.7(2) . . ? O2P3 Tb7 O2H2 68.3(3) . . ? O2P3 Tb7 O2OH 73.1(3) . . ? O2P3 Tb7 O2P4 82.3(3) . . ? O2P3 Tb7 O3P6 143.0(3) . . ? O2P3 Tb7 O20 108.7(3) . . ? O2P3 Tb7 O21 138.2(3) . . ? O2P3 Tb7 C50 124.3(3) . . ? O2P4 Tb7 Tb3 37.2(2) . . ? O2P4 Tb7 Tb4 82.0(2) . . ? O2P4 Tb7 Tb8 145.9(2) . . ? O2P4 Tb7 O2H2 130.5(3) . . ? O2P4 Tb7 O2OH 70.6(3) . . ? O2P4 Tb7 O3P6 80.2(3) . . ? O2P4 Tb7 O20 79.7(3) . . ? O2P4 Tb7 O21 120.7(3) . . ? O2P4 Tb7 C50 102.1(4) . . ? O3P5 Tb7 Tb3 120.4(2) . . ? O3P5 Tb7 Tb4 71.4(2) . . ? O3P5 Tb7 Tb8 37.3(2) . . ? O3P5 Tb7 O2H2 74.4(3) . . ? O3P5 Tb7 O2OH 85.4(3) . . ? O3P5 Tb7 O2P3 102.4(3) . . ? O3P5 Tb7 O2P4 153.2(3) . . ? O3P5 Tb7 O3P6 80.6(3) . . ? O3P5 Tb7 O20 122.1(3) . . ? O3P5 Tb7 O21 73.0(3) . . ? O3P5 Tb7 C50 96.9(4) . . ? O3P6 Tb7 Tb3 79.7(2) . . ? O3P6 Tb7 Tb4 37.1(2) . . ? O3P6 Tb7 Tb8 71.0(2) . . ? O3P6 Tb7 O2H2 144.6(3) . . ? O3P6 Tb7 O2OH 70.3(3) . . ? O3P6 Tb7 O20 99.9(3) . . ? O3P6 Tb7 O21 78.4(3) . . ? O3P6 Tb7 C50 91.3(3) . . ? O20 Tb7 Tb3 116.5(2) . . ? O20 Tb7 Tb4 135.8(2) . . ? O20 Tb7 Tb8 87.6(2) . . ? O20 Tb7 O21 51.3(3) . . ? O20 Tb7 C50 25.8(3) . . ? O21 Tb7 Tb3 151.9(2) . . ? O21 Tb7 Tb4 109.25(19) . . ? O21 Tb7 Tb8 36.49(19) . . ? O21 Tb7 C50 25.7(3) . . ? C50 Tb7 Tb3 139.1(3) . . ? C50 Tb7 Tb4 127.5(3) . . ? C50 Tb7 Tb8 61.8(3) . . ? P5 Tb8 Tb7 61.62(8) . . ? O1A Tb8 Tb7 155.2(3) . . ? O1A Tb8 P5 111.7(3) . . ? O1A Tb8 O3P5 141.9(3) . . ? O1A Tb8 O23 78.3(4) . . ? O1A Tb8 C55 101.2(5) . . ? O1A Tb8 C60 27.2(4) . . ? O2P5 Tb8 Tb7 90.2(3) . . ? O2P5 Tb8 P5 29.5(2) . . ? O2P5 Tb8 O1A 82.6(4) . . ? O2P5 Tb8 O3P5 60.0(3) . . ? O2P5 Tb8 O21 129.0(3) . . ? O2P5 Tb8 O22 111.0(4) . . ? O2P5 Tb8 O23 83.3(4) . . ? O2P5 Tb8 C55 98.4(4) . . ? O2P5 Tb8 C60 109.7(4) . . ? O2P6 Tb8 Tb7 75.7(2) . . ? O2P6 Tb8 P5 83.9(3) . . ? O2P6 Tb8 O1A 80.0(4) . . ? O2P6 Tb8 O2P5 83.4(4) . . ? O2P6 Tb8 O3P5 88.1(3) . . ? O2P6 Tb8 O21 77.2(3) . . ? O2P6 Tb8 O22 150.6(3) . . ? O2P6 Tb8 O23 155.8(3) . . ? O2P6 Tb8 O24 93.8(4) . . ? O2P6 Tb8 C55 178.0(4) . . ? O2P6 Tb8 C60 84.0(5) . . ? O3P5 Tb8 Tb7 33.89(19) . . ? O3P5 Tb8 P5 30.52(19) . . ? O3P5 Tb8 C55 91.9(4) . . ? O3P5 Tb8 C60 167.9(4) . . ? O21 Tb8 Tb7 39.5(2) . . ? O21 Tb8 P5 101.1(2) . . ? O21 Tb8 O1A 137.4(4) . . ? O21 Tb8 O3P5 72.6(3) . . ? O21 Tb8 O22 73.9(3) . . ? O21 Tb8 O23 126.6(3) . . ? O21 Tb8 C55 101.0(4) . . ? O21 Tb8 C60 114.3(5) . . ? O22 Tb8 Tb7 78.7(2) . . ? O22 Tb8 P5 96.4(3) . . ? O22 Tb8 O1A 126.0(4) . . ? O22 Tb8 O3P5 78.3(3) . . ? O22 Tb8 O23 53.6(3) . . ? O22 Tb8 C55 27.7(4) . . ? O22 Tb8 C60 112.7(5) . . ? O23 Tb8 Tb7 124.5(2) . . ? O23 Tb8 P5 94.2(3) . . ? O23 Tb8 O3P5 102.4(3) . . ? O23 Tb8 C55 26.0(4) . . ? O23 Tb8 C60 81.6(5) . . ? O24 Tb8 Tb7 130.6(3) . . ? O24 Tb8 P5 166.6(3) . . ? O24 Tb8 O1A 55.0(3) . . ? O24 Tb8 O2P5 137.2(4) . . ? O24 Tb8 O3P5 162.8(3) . . ? O24 Tb8 O21 91.2(3) . . ? O24 Tb8 O22 92.0(4) . . ? O24 Tb8 O23 82.5(4) . . ? O24 Tb8 C55 85.6(5) . . ? O24 Tb8 C60 28.1(4) . . ? C55 Tb8 Tb7 103.3(4) . . ? C55 Tb8 P5 97.1(3) . . ? C60 Tb8 Tb7 149.7(4) . . ? C60 Tb8 P5 138.7(4) . . ? C60 Tb8 C55 96.2(5) . . ? O1P1 P1 Tb1 52.6(3) . . ? O1P1 P1 O3P1 104.5(5) . . ? O1P1 P1 C1P1 107.0(6) . . ? O2P1 P1 Tb1 124.6(4) . . ? O2P1 P1 O1P1 113.3(5) . . ? O2P1 P1 O3P1 112.4(5) . . ? O2P1 P1 C1P1 108.6(6) . . ? O3P1 P1 Tb1 52.2(4) . . ? O3P1 P1 C1P1 110.9(6) . . ? C1P1 P1 Tb1 126.8(5) . . ? O1P2 P2 Tb5 126.4(5) . . ? O1P2 P2 O3P2 112.2(5) . . ? O1P2 P2 C1P2 109.9(7) . . ? O2P2 P2 Tb5 49.7(4) . . ? O2P2 P2 O1P2 114.9(6) . . ? O2P2 P2 O3P2 102.3(5) . . ? O2P2 P2 C1P2 108.9(7) . . ? O3P2 P2 Tb5 52.7(4) . . ? O3P2 P2 C1P2 108.2(6) . . ? C1P2 P2 Tb5 123.8(6) . . ? O1P3 P3 Tb2 51.8(3) . . ? O1P3 P3 O3P3 103.6(5) . . ? O1P3 P3 C1P3 105.5(6) . . ? O2P3 P3 Tb2 132.6(4) . . ? O2P3 P3 O1P3 114.6(5) . . ? O2P3 P3 O3P3 114.4(5) . . ? O2P3 P3 C1P3 109.2(7) . . ? O3P3 P3 Tb2 51.8(4) . . ? O3P3 P3 C1P3 109.0(6) . . ? C1P3 P3 Tb2 118.1(5) . . ? O1P4 P4 Tb3 51.5(3) . . ? O1P4 P4 O2P4 101.8(5) . . ? O1P4 P4 O3P4 113.2(5) . . ? O1P4 P4 C1P4 110.4(7) . . ? O2P4 P4 Tb3 50.4(3) . . ? O2P4 P4 C1P4 108.8(6) . . ? O3P4 P4 Tb3 130.8(4) . . ? O3P4 P4 O2P4 112.4(5) . . ? O3P4 P4 C1P4 109.9(6) . . ? C1P4 P4 Tb3 119.3(5) . . ? O1P5 P5 Tb8 126.2(5) . . ? O1P5 P5 O2P5 113.2(6) . . ? O1P5 P5 O3P5 112.0(6) . . ? O1P5 P5 C1P5 108.6(7) . . ? O2P5 P5 Tb8 49.3(3) . . ? O2P5 P5 O3P5 104.3(5) . . ? O2P5 P5 C1P5 110.9(7) . . ? O3P5 P5 Tb8 55.0(3) . . ? O3P5 P5 C1P5 107.7(6) . . ? C1P5 P5 Tb8 125.2(5) . . ? O1P6 P6 Tb4 49.7(4) . . ? O1P6 P6 O2P6 112.0(6) . . ? O1P6 P6 O3P6 104.5(5) . . ? O1P6 P6 C1P6 108.2(6) . . ? O2P6 P6 Tb4 126.8(5) . . ? O2P6 P6 O3P6 114.8(6) . . ? O2P6 P6 C1P6 108.2(7) . . ? O3P6 P6 Tb4 54.9(3) . . ? O3P6 P6 C1P6 108.9(6) . . ? C1P6 P6 Tb4 124.8(5) . . ? C1 O1 Tb1 127.8(13) . . ? C60 O1A Tb8 91.3(10) . . ? Tb1 O1OH Tb2 107.9(3) . . ? Tb1 O1OH Tb6 109.6(4) . . ? Tb6 O1OH Tb2 106.7(3) . . ? Tb6 O1P1 Tb1 107.6(3) . . ? P1 O1P1 Tb1 97.3(4) . . ? P1 O1P1 Tb6 140.2(5) . . ? P2 O1P2 Tb1 138.0(6) . . ? Tb3 O1P3 Tb2 99.1(3) . . ? P3 O1P3 Tb2 98.9(4) . . ? P3 O1P3 Tb3 127.7(5) . . ? Tb2 O1P4 Tb3 98.2(3) . . ? P4 O1P4 Tb2 131.9(5) . . ? P4 O1P4 Tb3 100.2(4) . . ? P5 O1P5 Tb4 139.4(5) . . ? P6 O1P6 Tb4 100.5(5) . . ? C5 O2 Tb1 99.7(11) . . ? Tb3 O2OH Tb4 108.6(4) . . ? Tb3 O2OH Tb7 108.6(3) . . ? Tb4 O2OH Tb7 108.5(4) . . ? P1 O2P1 Tb5 139.3(6) . . ? P2 O2P2 Tb5 101.4(4) . . ? P3 O2P3 Tb7 147.5(6) . . ? Tb7 O2P4 Tb3 107.2(3) . . ? P4 O2P4 Tb3 100.7(4) . . ? P4 O2P4 Tb7 133.3(5) . . ? P5 O2P5 Tb8 101.1(4) . . ? P6 O2P6 Tb8 136.9(6) . . ? Tb2 O3 Tb1 100.9(4) . . ? C5 O3 Tb1 87.9(10) . . ? C5 O3 Tb2 156.4(11) . . ? P1 O3P1 Tb1 97.6(4) . . ? Tb6 O3P2 Tb5 111.3(4) . . ? P2 O3P2 Tb5 97.0(4) . . ? P2 O3P2 Tb6 140.2(5) . . ? Tb6 O3P3 Tb2 107.7(3) . . ? P3 O3P3 Tb2 98.4(4) . . ? P3 O3P3 Tb6 131.6(5) . . ? P4 O3P4 Tb6 147.2(5) . . ? Tb7 O3P5 Tb8 108.8(3) . . ? P5 O3P5 Tb7 140.7(6) . . ? P5 O3P5 Tb8 94.5(4) . . ? Tb7 O3P6 Tb4 107.6(3) . . ? P6 O3P6 Tb4 94.5(4) . . ? P6 O3P6 Tb7 139.3(6) . . ? C10 O4 Tb1 139.2(12) . . ? C10 O5 Tb2 139.3(11) . . ? C15 O6 Tb2 95.6(10) . . ? Tb3 O7 Tb2 94.4(4) . . ? C15 O7 Tb2 90.3(11) . . ? C15 O7 Tb3 144.1(13) . . ? C20 O8 Tb3 137.6(11) . . ? C20 O9 Tb4 140.0(10) . . ? C25 O10 Tb3 98.6(12) . . ? Tb4 O11 Tb3 102.1(4) . . ? C25 O11 Tb3 89.6(11) . . ? C25 O11 Tb4 156.2(11) . . ? C30 O12 Tb4 94.9(11) . . ? C30 O13 Tb4 96.4(13) . . ? C35 O14 Tb5 91.5(8) . . ? C35 O15 Tb5 94.7(9) . . ? C40 O16 Tb5 95.7(9) . . ? C40 O17 Tb5 90.8(8) . . ? Tb5 O18 Tb6 105.9(3) . . ? C45 O18 Tb5 158.8(8) . . ? C45 O18 Tb6 91.7(7) . . ? C45 O19 Tb6 96.8(8) . . ? C50 O20 Tb7 96.3(8) . . ? Tb8 O21 Tb7 104.0(3) . . ? C50 O21 Tb7 91.9(8) . . ? C50 O21 Tb8 160.0(9) . . ? C55 O22 Tb8 93.6(9) . . ? C55 O23 Tb8 93.0(11) . . ? C60 O24 Tb8 93.2(9) . . ? O1 C1 C2 106.3(18) . . ? C2P1 C1P1 P1 111.8(10) . . ? C3P1 C1P1 P1 111.0(10) . . ? C3P1 C1P1 C2P1 108.2(12) . . ? C3P1 C1P1 C4P1 109.8(12) . . ? C4P1 C1P1 P1 109.7(10) . . ? C4P1 C1P1 C2P1 106.2(12) . . ? C2P2 C1P2 P2 108.3(11) . . ? C2P2 C1P2 C3P2 109.8(14) . . ? C2P2 C1P2 C4P2 110.5(14) . . ? C3P2 C1P2 P2 108.7(11) . . ? C3P2 C1P2 C4P2 111.3(13) . . ? C4P2 C1P2 P2 108.0(11) . . ? C2P3 C1P3 P3 110.2(10) . . ? C2P3 C1P3 C3P3 108.2(13) . . ? C2P3 C1P3 C4P3 108.0(12) . . ? C3P3 C1P3 P3 110.4(10) . . ? C3P3 C1P3 C4P3 111.9(13) . . ? C4P3 C1P3 P3 108.2(11) . . ? C2P4 C1P4 P4 110.3(11) . . ? C2P4 C1P4 C3P4 108.5(13) . . ? C2P4 C1P4 C4P4 105.5(13) . . ? C3P4 C1P4 P4 110.8(11) . . ? C3P4 C1P4 C4P4 110.0(14) . . ? C4P4 C1P4 P4 111.6(10) . . ? C2P5 C1P5 P5 108.4(10) . . ? C3P5 C1P5 P5 110.9(11) . . ? C3P5 C1P5 C2P5 108.8(14) . . ? C4P5 C1P5 P5 109.8(12) . . ? C4P5 C1P5 C2P5 111.6(13) . . ? C4P5 C1P5 C3P5 107.4(13) . . ? C2P6 C1P6 P6 110.7(12) . . ? C2P6 C1P6 C3P6 108.2(14) . . ? C3P6 C1P6 P6 106.1(12) . . ? C4P6 C1P6 P6 110.1(11) . . ? C4P6 C1P6 C2P6 108.8(15) . . ? C4P6 C1P6 C3P6 112.9(15) . . ? C3 C2 C1 107.8(19) . . ? C3 C2 C4 116(2) . . ? C4 C2 C1 108.4(19) . . ? O2 C5 Tb1 55.1(8) . . ? O2 C5 O3 121.3(16) . . ? O2 C5 C6 116.1(17) . . ? O3 C5 Tb1 66.3(9) . . ? O3 C5 C6 122.5(16) . . ? C6 C5 Tb1 167.9(13) . . ? C5 C6 C7 107.3(16) . . ? C5 C6 C8 110.0(15) . . ? C7 C6 C8 112.5(15) . . ? C9 C6 C5 110.6(16) . . ? C9 C6 C7 111.3(16) . . ? C9 C6 C8 105.3(16) . . ? O4 C10 O5 123.2(17) . . ? O4 C10 C11 119.2(16) . . ? O5 C10 C11 117.6(16) . . ? C10 C11 C14 109.1(16) . . ? C12 C11 C10 108.7(17) . . ? C12 C11 C14 111.1(17) . . ? C13 C11 C10 109.6(16) . . ? C13 C11 C12 110.8(17) . . ? C13 C11 C14 107.5(17) . . ? O6 C15 Tb2 57.5(8) . . ? O6 C15 C16 112.3(16) . . ? O7 C15 Tb2 65.2(9) . . ? O7 C15 O6 122.0(17) . . ? O7 C15 C16 125.4(18) . . ? C16 C15 Tb2 162.4(13) . . ? C17 C16 C15 113.7(18) . . ? C17 C16 C18 104.6(18) . . ? C17 C16 C19 115.0(17) . . ? C18 C16 C15 107.2(17) . . ? C18 C16 C19 110.1(18) . . ? C19 C16 C15 106.1(15) . . ? O8 C20 O9 123.0(14) . . ? O8 C20 C21 119.7(18) . . ? O9 C20 C21 117.3(18) . . ? C22 C21 C20 107.4(17) . . ? C22 C21 C23 99.5(17) . . ? C23 C21 C20 102.5(19) . . ? C24 C21 C20 111.8(17) . . ? C24 C21 C22 127(2) . . ? C24 C21 C23 106(2) . . ? O10 C25 Tb3 55.6(10) . . ? O10 C25 O11 117.6(17) . . ? O10 C25 C26 119.1(18) . . ? O11 C25 Tb3 63.5(9) . . ? O11 C25 C26 123.3(18) . . ? C26 C25 Tb3 165.1(14) . . ? C25 C26 C27 108.7(16) . . ? C25 C26 C28 112.3(16) . . ? C25 C26 C29 109.0(15) . . ? C28 C26 C27 111.2(15) . . ? C29 C26 C27 102.2(15) . . ? C29 C26 C28 112.9(17) . . ? O12 C30 Tb4 57.0(8) . . ? O12 C30 C31 116.1(18) . . ? O13 C30 Tb4 59.5(10) . . ? O13 C30 O12 116.2(16) . . ? O13 C30 C31 128(2) . . ? C31 C30 Tb4 171.2(15) . . ? C30 C31 C34 109.8(14) . . ? C32 C31 C30 111.9(16) . . ? C32 C31 C34 98.9(14) . . ? C33 C31 C30 112.7(16) . . ? C33 C31 C32 110.2(15) . . ? C33 C31 C34 112.6(15) . . ? O14 C35 Tb5 61.7(8) . . ? O14 C35 O15 119.2(13) . . ? O14 C35 C36 121.8(13) . . ? O15 C35 Tb5 57.9(7) . . ? O15 C35 C36 118.9(13) . . ? C36 C35 Tb5 174.9(11) . . ? C35 C36 C39 110.3(14) . . ? C37 C36 C35 108.9(14) . . ? C37 C36 C38 108.2(19) . . ? C37 C36 C39 110.1(16) . . ? C38 C36 C35 107.9(14) . . ? C38 C36 C39 111.3(15) . . ? O16 C40 Tb5 58.2(8) . . ? O16 C40 O17 119.0(13) . . ? O16 C40 C41 122.6(13) . . ? O17 C40 Tb5 61.3(7) . . ? O17 C40 C41 118.4(12) . . ? C41 C40 Tb5 173.0(12) . . ? C42 C41 C40 112.9(13) . . ? C42 C41 C43 111.1(17) . . ? C42 C41 C44 110.7(17) . . ? C43 C41 C40 102.3(15) . . ? C43 C41 C44 111.6(16) . . ? C44 C41 C40 107.9(14) . . ? O18 C45 Tb6 61.9(7) . . ? O18 C45 C46 121.3(11) . . ? O19 C45 Tb6 57.7(7) . . ? O19 C45 O18 119.1(12) . . ? O19 C45 C46 119.5(11) . . ? C46 C45 Tb6 171.7(9) . . ? C45 C46 C49 110.7(10) . . ? C47 C46 C45 109.8(11) . . ? C47 C46 C48 113.5(12) . . ? C47 C46 C49 108.4(13) . . ? C48 C46 C45 107.8(12) . . ? C48 C46 C49 106.6(12) . . ? O20 C50 Tb7 57.9(7) . . ? O20 C50 C51 118.5(13) . . ? O21 C50 Tb7 62.4(7) . . ? O21 C50 O20 119.5(12) . . ? O21 C50 C51 121.7(14) . . ? C51 C50 Tb7 174.7(11) . . ? C50 C51 C54 112.2(15) . . ? C52 C51 C50 110.2(15) . . ? C52 C51 C54 105.4(16) . . ? C53 C51 C50 104.1(16) . . ? C53 C51 C52 113.2(17) . . ? C53 C51 C54 111.8(18) . . ? O22 C55 Tb8 58.7(8) . . ? O22 C55 C56 119.9(16) . . ? O23 C55 Tb8 61.0(10) . . ? O23 C55 O22 119.5(17) . . ? O23 C55 C56 120.6(16) . . ? C56 C55 Tb8 174.5(13) . . ? C55 C56 C57 108.6(17) . . ? C58 C56 C55 108.0(17) . . ? C58 C56 C57 106.2(16) . . ? C59 C56 C55 112.4(16) . . ? C59 C56 C57 111.2(18) . . ? C59 C56 C58 110.2(19) . . ? O1A C60 Tb8 61.5(9) . . ? O1A C60 O24 119.5(16) . . ? O1A C60 C61 121.1(16) . . ? O24 C60 Tb8 58.7(8) . . ? O24 C60 C61 118.7(15) . . ? C61 C60 Tb8 177.4(13) . . ? C62 C61 C60 112.9(18) . . ? C62 C61 C63 104(2) . . ? C63 C61 C60 105(2) . . ? C64 C61 C60 109(2) . . ? C64 C61 C62 116(3) . . ? C64 C61 C63 109(2) . . ? C65 C66 N5 136(2) . . ? C67 C66 N5 112.9(19) . . ? C67 C66 C65 94.7(17) . . ? N2 C69 C70 101.7(18) . . ? C68 C69 N2 102(3) . . ? C68 C69 C70 106(2) . . ? _database_code_depnum_ccdc_archive 'CCDC 953480' ####################################################################### # # 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_Dy8P6 _audit_update_record ; 2013-08-14 # Formatted by publCIF ; _audit_creation_date 2013-08-14 _audit_creation_method ; Olex2 1.2 (compiled 2013.04.25 svn.r2679, GUI svn.r4466) ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C88 H176 Dy8 O47 P6, 2(C3 H10 N)' _chemical_formula_sum 'C94 H196 Dy8 N2 O47 P6' _chemical_formula_weight 3592.34 _chemical_melting_point ? 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' Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.0658(3) _cell_length_b 24.0994(6) _cell_length_c 26.4957(6) _cell_angle_alpha 76.637(2) _cell_angle_beta 75.300(2) _cell_angle_gamma 83.1827(19) _cell_volume 8435.1(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 19497 _cell_measurement_temperature 128.35(10) _cell_measurement_theta_max 28.3110 _cell_measurement_theta_min 3.3170 _exptl_absorpt_coefficient_mu 3.614 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.73615 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear ? colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier ? _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.414 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 3536 _exptl_crystal_preparation ? _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.1 _exptl_special_details ? _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0407 _diffrn_reflns_av_unetI/netI 0.0749 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 67875 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.372 _diffrn_reflns_theta_min 3.060 _diffrn_ambient_temperature 128.35(10) _diffrn_detector_area_resol_mean 8.0714 _diffrn_measured_fraction_theta_full 0.9983 _diffrn_measured_fraction_theta_max 0.8508 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -3.00 88.00 1.0000 5.5800 omega____ theta____ kappa____ phi______ frames - 20.8673 57.0000 150.0000 91 #__ type_ start__ end____ width___ exp.time_ 2 omega -50.00 45.00 1.0000 5.5800 omega____ theta____ kappa____ phi______ frames - 20.8673 -57.0000 0.0000 95 #__ type_ start__ end____ width___ exp.time_ 3 omega 29.00 54.00 1.0000 5.5800 omega____ theta____ kappa____ phi______ frames - 20.8673 -77.0000 120.0000 25 #__ type_ start__ end____ width___ exp.time_ 4 omega -52.00 -26.00 1.0000 5.5800 omega____ theta____ kappa____ phi______ frames - 20.8673 -77.0000 120.0000 26 #__ type_ start__ end____ width___ exp.time_ 5 omega 14.00 91.00 1.0000 5.5800 omega____ theta____ kappa____ phi______ frames - 20.8673 57.0000 -120.0000 77 #__ type_ start__ end____ width___ exp.time_ 6 omega -13.00 13.00 1.0000 5.5800 omega____ theta____ kappa____ phi______ frames - 20.8673 89.0000 10.0000 26 #__ type_ start__ end____ width___ exp.time_ 7 omega 62.00 88.00 1.0000 5.5800 omega____ theta____ kappa____ phi______ frames - 20.8673 57.0000 -60.0000 26 #__ type_ start__ end____ width___ exp.time_ 8 omega 5.00 31.00 1.0000 5.5800 omega____ theta____ kappa____ phi______ frames - 20.8673 57.0000 -30.0000 26 #__ type_ start__ end____ width___ exp.time_ 9 omega 5.00 31.00 1.0000 5.5800 omega____ theta____ kappa____ phi______ frames - -21.1798 57.0000 150.0000 26 #__ type_ start__ end____ width___ exp.time_ 10 omega -30.00 15.00 1.0000 5.5800 omega____ theta____ kappa____ phi______ frames - -21.1798 -89.0000 -105.0000 45 ; _diffrn_measurement_device_type 'SuperNova, Single source at offset, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0148152000 _diffrn_orient_matrix_UB_12 0.0262078000 _diffrn_orient_matrix_UB_13 -0.0174240000 _diffrn_orient_matrix_UB_21 -0.0302868000 _diffrn_orient_matrix_UB_22 0.0152160000 _diffrn_orient_matrix_UB_23 0.0187754000 _diffrn_orient_matrix_UB_31 0.0399029000 _diffrn_orient_matrix_UB_32 -0.0007139000 _diffrn_orient_matrix_UB_33 0.0120393000 _diffrn_radiation_monochromator mirror _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_source 'SuperNova (Mo) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_number_gt 23534 _reflns_number_total 34418 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. Structure factors included contributions from the .fab file. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; SHELXL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution 'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790' _refine_diff_density_max 1.303 _refine_diff_density_min -1.362 _refine_diff_density_rms 0.144 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1253 _refine_ls_number_reflns 34418 _refine_ls_number_restraints 29 _refine_ls_R_factor_all 0.0840 _refine_ls_R_factor_gt 0.0499 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+15.8546P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1106 _refine_ls_wR_factor_ref 0.1293 _refine_special_details ; Comments: PLAT602_ALERT_2_A: The structure contains large solvent accessible voids. However, the location of discrete solvent molecules could not be determined by simple refinement. The contents of the large voids on the crystal structure was determined using the solvent-masking procedure SQUEEZE. About nine isobutanol molecules (42 electron density count/molecule of isobutanol ) were found in the voids from the electron density count obtained for the whole data (364). Correct formula including solvent contained in voids: _chemical_formula_moiety 'C88 H178 Dy8 O47 P6, 2(C3 H10 N), 9(C4 H10 O)' _chemical_formula_sum 'C130 H288 Dy8 N2 O56 P6' _chemical_formula_weight 4261.50 _exptl_crystal_density_diffrn 1.678 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P-1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.176 0.000 0.500 1894 331 ' ' 2 0.042 0.083 0.023 8 1 ' ' 3 0.254 0.249 0.860 47 6 ' ' 4 0.251 0.408 0.587 40 5 ' ' 5 0.254 0.150 0.714 14 3 ' ' 6 0.328 0.453 0.751 18 3 ' ' 7 0.672 0.547 0.249 18 3 ' ' 8 0.746 0.751 0.140 47 6 ' ' 9 0.749 0.592 0.413 40 5 ' ' 10 0.746 0.850 0.286 14 1 ' ' 11 0.958 0.917 0.977 8 1 ' ' _platon_squeeze_details ? PLAT230_ALERT_2_B, PLAT242_ALERT_2_B, PLAT342_ALERT_3_B: flags associated to the movement of pivalates in the structure resulting in high ADP for methyl groups due to the free rotation trough the quaternary carbon they are bound. Low ADPs are associated to the rigid quaternary carbon of pivalates. ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _atom_sites_solution_secondary ? 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_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Dy1 Dy 0.17618(3) 0.47408(2) 0.18386(2) 0.04383(11) Uani 1 1 d D . . . . Dy2 Dy 0.14345(2) 0.63749(2) 0.14255(2) 0.04121(11) Uani 1 1 d . . . . . Dy3 Dy 0.20108(3) 0.78481(2) 0.12694(2) 0.04727(12) Uani 1 1 d . . . . . Dy4 Dy 0.23455(3) 0.92286(2) 0.16816(2) 0.05263(13) Uani 1 1 d . . . . . Dy5 Dy 0.30569(2) 0.42431(2) 0.35861(2) 0.03061(9) Uani 1 1 d . . . . . Dy6 Dy 0.24899(2) 0.56958(2) 0.26542(2) 0.02816(8) Uani 1 1 d . . . . . Dy7 Dy 0.27726(2) 0.77315(2) 0.25883(2) 0.03267(9) Uani 1 1 d . . . . . Dy8 Dy 0.33896(3) 0.85856(2) 0.35326(2) 0.04361(10) Uani 1 1 d . . . . . P1 P 0.09823(13) 0.44432(9) 0.30343(7) 0.0333(4) Uani 1 1 d . . . . . P2 P 0.38218(14) 0.43667(10) 0.23908(7) 0.0407(5) Uani 1 1 d . . . . . P3 P 0.08518(12) 0.69198(9) 0.24190(7) 0.0348(5) Uani 1 1 d . . . . . P4 P 0.35468(13) 0.68809(10) 0.16057(7) 0.0375(5) Uani 1 1 d . . . . . P5 P 0.15615(15) 0.89645(9) 0.31034(9) 0.0472(6) Uani 1 1 d . . . . . P6 P 0.41610(15) 0.90238(10) 0.21313(9) 0.0475(6) Uani 1 1 d . . . . . O1 O 0.1843(5) 0.3851(3) 0.1564(3) 0.075(2) Uani 1 1 d D . . . . H1 H 0.132(3) 0.367(3) 0.168(4) 0.112 Uiso 1 1 d D U . . . O1H2 O 0.3808(3) 0.5861(2) 0.30221(19) 0.0436(14) Uani 1 1 d . . . . . H1HA H 0.4076 0.6166 0.2839 0.065 Uiso 1 1 d R U . . . H1HB H 0.4237 0.5580 0.3011 0.065 Uiso 1 1 d R U . . . O1OH O 0.2456(3) 0.5596(2) 0.17767(17) 0.0358(12) Uani 1 1 d . . . . . O1P1 O 0.1364(3) 0.5021(2) 0.26968(17) 0.0333(12) Uani 1 1 d . . . . . O1P2 O 0.3232(4) 0.4362(3) 0.1989(2) 0.0507(15) Uani 1 1 d . . . . . O1P3 O 0.0904(3) 0.7212(2) 0.18308(19) 0.0434(14) Uani 1 1 d . . . . . O1P4 O 0.2835(3) 0.6868(2) 0.12565(18) 0.0433(14) Uani 1 1 d . . . . . O1P5 O 0.1540(4) 0.9269(2) 0.2540(2) 0.0549(16) Uani 1 1 d . . . . . O1P6 O 0.3659(4) 0.9579(2) 0.1870(2) 0.0589(17) Uani 1 1 d . . . . . O2 O 0.0204(5) 0.4705(3) 0.1661(2) 0.0664(19) Uani 1 1 d . . . . . O2H2 O 0.2323(4) 0.7152(2) 0.34741(19) 0.0412(13) Uani 1 1 d . . . . . H2HA H 0.1750 0.7011 0.3528 0.062 Uiso 1 1 d R U . . . H2HB H 0.2278 0.7358 0.3713 0.062 Uiso 1 1 d R U . . . O2OH O 0.1795(3) 0.8282(2) 0.19952(19) 0.0427(14) Uani 1 1 d . . . . . O2P1 O 0.1578(3) 0.4157(2) 0.34323(17) 0.0332(11) Uani 1 1 d . . . . . O2P2 O 0.3740(4) 0.3830(2) 0.28378(19) 0.0439(13) Uani 1 1 d . . . . . O2P3 O 0.1452(3) 0.7192(2) 0.26768(18) 0.0352(12) Uani 1 1 d . . . . . O2P4 O 0.3264(3) 0.7466(2) 0.17674(18) 0.0391(13) Uani 1 1 d . . . . . O2P5 O 0.2113(4) 0.9272(2) 0.3379(2) 0.0531(15) Uani 1 1 d . . . . . O2P6 O 0.4168(4) 0.9008(2) 0.2706(2) 0.0483(14) Uani 1 1 d . . . . . O3 O 0.0462(3) 0.5590(2) 0.16573(19) 0.0464(14) Uani 1 1 d . . . . . O3P1 O 0.1011(4) 0.4082(2) 0.26225(19) 0.0445(13) Uani 1 1 d . . . . . O3P2 O 0.3470(3) 0.4863(2) 0.26858(17) 0.0327(11) Uani 1 1 d . . . . . O3P3 O 0.1212(3) 0.6296(2) 0.23804(17) 0.0320(12) Uani 1 1 d . . . . . O3P4 O 0.3455(3) 0.6382(2) 0.20793(17) 0.0350(12) Uani 1 1 d . . . . . O3P5 O 0.2103(3) 0.8361(2) 0.31239(19) 0.0416(13) Uani 1 1 d . . . . . O3P6 O 0.3594(3) 0.8540(2) 0.2070(2) 0.0420(13) Uani 1 1 d . . . . . O4 O 0.2320(4) 0.5052(3) 0.0926(2) 0.0587(17) Uani 1 1 d . . . . . O5 O 0.2106(4) 0.5992(3) 0.0699(2) 0.0591(17) Uani 1 1 d . . . . . O6 O 0.0231(5) 0.6765(3) 0.0942(3) 0.078(2) Uani 1 1 d . . . . . O7 O 0.1419(4) 0.7344(3) 0.0750(2) 0.0627(18) Uani 1 1 d . . . . . O8 O 0.0717(4) 0.8497(3) 0.1144(3) 0.066(2) Uani 1 1 d . . . . . O9 O 0.0899(5) 0.9276(3) 0.1418(3) 0.077(2) Uani 1 1 d . . . . . O10 O 0.2936(5) 0.8177(3) 0.0416(2) 0.074(2) Uani 1 1 d . . . . . O11 O 0.2938(4) 0.8739(2) 0.0954(2) 0.0536(16) Uani 1 1 d . . . . . O12 O 0.2691(5) 0.9998(3) 0.0939(3) 0.082(2) Uani 1 1 d . . . . . O13 O 0.1794(5) 1.0247(3) 0.1669(3) 0.080(2) Uani 1 1 d . . . . . O14 O 0.2848(4) 0.3234(2) 0.3958(2) 0.0425(13) Uani 1 1 d . . . . . O15 O 0.2551(4) 0.3836(2) 0.4492(2) 0.0478(14) Uani 1 1 d . . . . . O16 O 0.4623(4) 0.3931(3) 0.3777(2) 0.0492(14) Uani 1 1 d . . . . . O17 O 0.4183(4) 0.4835(2) 0.3737(2) 0.0413(13) Uani 1 1 d . . . . . O18 O 0.2214(3) 0.5150(2) 0.36216(16) 0.0271(10) Uani 1 1 d . . . . . O19 O 0.1709(3) 0.6053(2) 0.34559(17) 0.0346(12) Uani 1 1 d . . . . . O20 O 0.4212(3) 0.7088(2) 0.2722(2) 0.0431(13) Uani 1 1 d . . . . . O21 O 0.4036(4) 0.7804(2) 0.31197(19) 0.0390(13) Uani 1 1 d . . . . . O22 O 0.2727(4) 0.7741(2) 0.4163(2) 0.0480(14) Uani 1 1 d . . . . . O23 O 0.2529(5) 0.8533(2) 0.4458(2) 0.0638(17) Uani 1 1 d . . . . . O24 O 0.4778(5) 0.8509(3) 0.3881(3) 0.0667(19) Uani 1 1 d . . . . . O25 O 0.4034(5) 0.9366(3) 0.3734(3) 0.0667(18) Uani 1 1 d . . . . . N1 N 0.7167(8) 0.9761(4) -0.2630(4) 0.102(3) Uani 1 1 d . . . . . H1C H 0.7057 0.9877 -0.2323 0.123 Uiso 1 1 calc R U . . . H1D H 0.7350 1.0053 -0.2901 0.123 Uiso 1 1 calc R U . . . H1E H 0.7643 0.9483 -0.2639 0.123 Uiso 1 1 calc R U . . . N2 N 0.2240(7) 0.3061(4) 0.2941(4) 0.103(4) Uani 1 1 d D . . . . H2A H 0.2443 0.3193 0.3181 0.123 Uiso 1 1 calc R U . . . H2B H 0.1733 0.3285 0.2851 0.123 Uiso 1 1 calc R U . . . H2C H 0.2730 0.3060 0.2653 0.123 Uiso 1 1 calc R U . . . C1 C 0.2517(10) 0.3595(6) 0.1190(6) 0.130(6) Uani 1 1 d D . . . . H1A H 0.2937 0.3311 0.1370 0.156 Uiso 1 1 calc R U . . . H1B H 0.2931 0.3882 0.0941 0.156 Uiso 1 1 calc R U . . . C1N1 C 0.6138(17) 0.9520(8) -0.2680(7) 0.174(5) Uani 1 1 d D . . . . H1N1 H 0.5662 0.9835 -0.2772 0.208 Uiso 1 1 calc R U . . . C1N2 C 0.1927(16) 0.2465(7) 0.3176(7) 0.174(5) Uani 1 1 d D . . . . H1N2 H 0.2387 0.2226 0.3371 0.208 Uiso 1 1 calc R U . . . C1P1 C -0.0282(5) 0.4579(3) 0.3397(3) 0.0392(19) Uani 1 1 d . . . . . C1P2 C 0.5102(6) 0.4453(4) 0.2041(3) 0.051(2) Uani 1 1 d . . . . . C1P3 C -0.0444(5) 0.6950(4) 0.2769(3) 0.0415(19) Uani 1 1 d . . . . . C1P4 C 0.4796(5) 0.6881(4) 0.1190(3) 0.044(2) Uani 1 1 d . . . . . C1P5 C 0.0306(6) 0.8888(4) 0.3483(4) 0.058(2) Uani 1 1 d . . . . . C1P6 C 0.5426(6) 0.8964(4) 0.1747(4) 0.058(3) Uani 1 1 d . . . . . C2 C 0.1998(14) 0.3311(7) 0.0884(6) 0.174(5) Uani 1 1 d D . . . . H2 H 0.1645 0.2984 0.1116 0.208 Uiso 1 1 calc R U . . . C2N1 C 0.5757(15) 0.9163(8) -0.2150(8) 0.220(5) Uani 1 1 d D . . . . H2NA H 0.5589 0.9397 -0.1888 0.331 Uiso 1 1 calc R U . . . H2NB H 0.6253 0.8872 -0.2063 0.331 Uiso 1 1 calc R U . . . H2NC H 0.5182 0.8987 -0.2154 0.331 Uiso 1 1 calc R U . . . C2N2 C 0.0948(15) 0.2575(8) 0.3528(9) 0.220(5) Uani 1 1 d D . . . . H2ND H 0.0514 0.2790 0.3315 0.331 Uiso 1 1 calc R U . . . H2NE H 0.1022 0.2789 0.3779 0.331 Uiso 1 1 calc R U . . . H2NF H 0.0675 0.2218 0.3718 0.331 Uiso 1 1 calc R U . . . C2P1 C -0.0940(5) 0.4796(4) 0.3000(3) 0.051(2) Uani 1 1 d . . . . . H2PA H -0.0694 0.5140 0.2760 0.077 Uiso 1 1 calc R U . . . H2PB H -0.1601 0.4874 0.3191 0.077 Uiso 1 1 calc R U . . . H2PC H -0.0934 0.4510 0.2800 0.077 Uiso 1 1 calc R U . . . C2P2 C 0.5157(6) 0.5008(4) 0.1629(3) 0.066(3) Uani 1 1 d . . . . . H2PD H 0.4778 0.4991 0.1379 0.099 Uiso 1 1 calc R U . . . H2PE H 0.5831 0.5064 0.1443 0.099 Uiso 1 1 calc R U . . . H2PF H 0.4898 0.5320 0.1803 0.099 Uiso 1 1 calc R U . . . C2P3 C -0.0892(6) 0.7555(4) 0.2595(4) 0.058(3) Uani 1 1 d . . . . . H2PG H -0.0549 0.7826 0.2684 0.087 Uiso 1 1 calc R U . . . H2PH H -0.1575 0.7579 0.2775 0.087 Uiso 1 1 calc R U . . . H2PI H -0.0833 0.7637 0.2216 0.087 Uiso 1 1 calc R U . . . C2P4 C 0.4966(6) 0.7466(4) 0.0820(3) 0.064(3) Uani 1 1 d . . . . . H2PJ H 0.4499 0.7550 0.0599 0.097 Uiso 1 1 calc R U . . . H2PK H 0.5622 0.7464 0.0598 0.097 Uiso 1 1 calc R U . . . H2PL H 0.4885 0.7753 0.1029 0.097 Uiso 1 1 calc R U . . . C2P5 C -0.0214(7) 0.9469(4) 0.3493(5) 0.079(3) Uani 1 1 d . . . . . H2PM H 0.0118 0.9680 0.3656 0.119 Uiso 1 1 calc R U . . . H2PN H -0.0882 0.9427 0.3696 0.119 Uiso 1 1 calc R U . . . H2PO H -0.0210 0.9670 0.3135 0.119 Uiso 1 1 calc R U . . . C2P6 C 0.5920(6) 0.8388(4) 0.1974(4) 0.075(3) Uani 1 1 d . . . . . H2PP H 0.5915 0.8370 0.2340 0.113 Uiso 1 1 calc R U . . . H2PQ H 0.6587 0.8354 0.1772 0.113 Uiso 1 1 calc R U . . . H2PR H 0.5564 0.8082 0.1951 0.113 Uiso 1 1 calc R U . . . C3 C 0.1291(12) 0.3778(9) 0.0650(6) 0.201(4) Uani 1 1 d D . . . . H3A H 0.0827 0.3916 0.0935 0.301 Uiso 1 1 calc R U . . . H3B H 0.0945 0.3621 0.0451 0.301 Uiso 1 1 calc R U . . . H3C H 0.1660 0.4087 0.0418 0.301 Uiso 1 1 calc R U . . . C3N1 C 0.6579(15) 0.9243(8) -0.3136(8) 0.220(5) Uani 1 1 d D . . . . H3NA H 0.7070 0.8953 -0.3041 0.331 Uiso 1 1 calc R U . . . H3NB H 0.6878 0.9524 -0.3438 0.331 Uiso 1 1 calc R U . . . H3NC H 0.6076 0.9073 -0.3224 0.331 Uiso 1 1 calc R U . . . C3N2 C 0.1867(15) 0.2255(8) 0.2677(8) 0.220(5) Uani 1 1 d D . . . . H3ND H 0.2503 0.2263 0.2434 0.331 Uiso 1 1 calc R U . . . H3NE H 0.1400 0.2499 0.2506 0.331 Uiso 1 1 calc R U . . . H3NF H 0.1660 0.1871 0.2782 0.331 Uiso 1 1 calc R U . . . C3P1 C -0.0296(6) 0.5017(4) 0.3719(3) 0.059(3) Uani 1 1 d . . . . . H3PA H 0.0110 0.4875 0.3969 0.089 Uiso 1 1 calc R U . . . H3PB H -0.0959 0.5093 0.3909 0.089 Uiso 1 1 calc R U . . . H3PC H -0.0048 0.5363 0.3486 0.089 Uiso 1 1 calc R U . . . C3P2 C 0.5714(6) 0.4482(5) 0.2441(3) 0.070(3) Uani 1 1 d . . . . . H3PD H 0.5463 0.4799 0.2609 0.105 Uiso 1 1 calc R U . . . H3PE H 0.6390 0.4530 0.2255 0.105 Uiso 1 1 calc R U . . . H3PF H 0.5670 0.4134 0.2707 0.105 Uiso 1 1 calc R U . . . C3P3 C -0.0547(6) 0.6795(4) 0.3370(3) 0.065(3) Uani 1 1 d . . . . . H3PG H -0.0253 0.6417 0.3467 0.097 Uiso 1 1 calc R U . . . H3PH H -0.1232 0.6807 0.3548 0.097 Uiso 1 1 calc R U . . . H3PI H -0.0220 0.7063 0.3473 0.097 Uiso 1 1 calc R U . . . C3P4 C 0.5522(5) 0.6761(5) 0.1555(4) 0.069(3) Uani 1 1 d . . . . . H3PJ H 0.5422 0.7054 0.1759 0.103 Uiso 1 1 calc R U . . . H3PK H 0.6185 0.6760 0.1341 0.103 Uiso 1 1 calc R U . . . H3PL H 0.5413 0.6396 0.1793 0.103 Uiso 1 1 calc R U . . . C3P5 C 0.0291(7) 0.8564(5) 0.4052(4) 0.078(3) Uani 1 1 d . . . . . H3PM H 0.0628 0.8194 0.4044 0.116 Uiso 1 1 calc R U . . . H3PN H -0.0379 0.8519 0.4250 0.116 Uiso 1 1 calc R U . . . H3PO H 0.0614 0.8774 0.4219 0.116 Uiso 1 1 calc R U . . . C3P6 C 0.5970(7) 0.9465(5) 0.1798(5) 0.096(4) Uani 1 1 d . . . . . H3PP H 0.5648 0.9821 0.1661 0.144 Uiso 1 1 calc R U . . . H3PQ H 0.6641 0.9443 0.1598 0.144 Uiso 1 1 calc R U . . . H3PR H 0.5956 0.9440 0.2166 0.144 Uiso 1 1 calc R U . . . C4 C 0.2677(13) 0.3152(9) 0.0410(6) 0.201(4) Uani 1 1 d D . . . . H4A H 0.3008 0.3482 0.0191 0.301 Uiso 1 1 calc R U . . . H4B H 0.2313 0.3011 0.0210 0.301 Uiso 1 1 calc R U . . . H4C H 0.3154 0.2860 0.0520 0.301 Uiso 1 1 calc R U . . . C4P1 C -0.0637(6) 0.4011(4) 0.3775(3) 0.057(3) Uani 1 1 d . . . . . H4PA H -0.0612 0.3728 0.3569 0.086 Uiso 1 1 calc R U . . . H4PB H -0.1302 0.4072 0.3971 0.086 Uiso 1 1 calc R U . . . H4PC H -0.0219 0.3881 0.4020 0.086 Uiso 1 1 calc R U . . . C4P2 C 0.5469(7) 0.3944(5) 0.1764(4) 0.083(4) Uani 1 1 d . . . . . H4PD H 0.5402 0.3593 0.2026 0.125 Uiso 1 1 calc R U . . . H4PE H 0.6149 0.3979 0.1581 0.125 Uiso 1 1 calc R U . . . H4PF H 0.5084 0.3944 0.1512 0.125 Uiso 1 1 calc R U . . . C4P3 C -0.0988(6) 0.6523(4) 0.2600(4) 0.067(3) Uani 1 1 d . . . . . H4PG H -0.0935 0.6628 0.2222 0.100 Uiso 1 1 calc R U . . . H4PH H -0.1670 0.6533 0.2784 0.100 Uiso 1 1 calc R U . . . H4PI H -0.0695 0.6143 0.2689 0.100 Uiso 1 1 calc R U . . . C4P4 C 0.4923(6) 0.6433(4) 0.0845(3) 0.063(3) Uani 1 1 d . . . . . H4PJ H 0.4803 0.6063 0.1071 0.094 Uiso 1 1 calc R U . . . H4PK H 0.5582 0.6428 0.0627 0.094 Uiso 1 1 calc R U . . . H4PL H 0.4463 0.6528 0.0620 0.094 Uiso 1 1 calc R U . . . C4P5 C -0.0208(6) 0.8554(4) 0.3225(4) 0.073(3) Uani 1 1 d . . . . . H4PM H -0.0199 0.8754 0.2866 0.110 Uiso 1 1 calc R U . . . H4PN H -0.0877 0.8512 0.3424 0.110 Uiso 1 1 calc R U . . . H4PO H 0.0127 0.8183 0.3220 0.110 Uiso 1 1 calc R U . . . C4P6 C 0.5434(7) 0.9009(5) 0.1156(4) 0.078(3) Uani 1 1 d . . . . . H4PP H 0.5078 0.8706 0.1125 0.117 Uiso 1 1 calc R U . . . H4PQ H 0.6101 0.8977 0.0953 0.117 Uiso 1 1 calc R U . . . H4PR H 0.5127 0.9371 0.1020 0.117 Uiso 1 1 calc R U . . . C5 C -0.0054(6) 0.5230(5) 0.1580(3) 0.058(3) Uani 1 1 d . . . . . C6 C -0.0963(7) 0.5425(5) 0.1353(4) 0.068(3) Uani 1 1 d . . . . . C7 C -0.0626(8) 0.5597(5) 0.0759(4) 0.094(4) Uani 1 1 d . . . . . H7A H -0.0179 0.5895 0.0669 0.141 Uiso 1 1 calc R U . . . H7B H -0.1185 0.5732 0.0608 0.141 Uiso 1 1 calc R U . . . H7C H -0.0298 0.5273 0.0618 0.141 Uiso 1 1 calc R U . . . C8 C -0.1542(7) 0.5919(6) 0.1582(5) 0.099(4) Uani 1 1 d . . . . . H8A H -0.1749 0.5802 0.1963 0.149 Uiso 1 1 calc R U . . . H8B H -0.2109 0.6032 0.1435 0.149 Uiso 1 1 calc R U . . . H8C H -0.1133 0.6236 0.1494 0.149 Uiso 1 1 calc R U . . . C9 C -0.1630(8) 0.4910(5) 0.1496(5) 0.098(4) Uani 1 1 d . . . . . H9A H -0.1271 0.4602 0.1342 0.147 Uiso 1 1 calc R U . . . H9B H -0.2207 0.5028 0.1358 0.147 Uiso 1 1 calc R U . . . H9C H -0.1821 0.4786 0.1877 0.147 Uiso 1 1 calc R U . . . C10 C 0.2437(6) 0.5525(5) 0.0593(3) 0.052(2) Uani 1 1 d . . . . . C11 C 0.2968(8) 0.5505(5) 0.0025(4) 0.0783(11) Uani 1 1 d . . . . . C12 C 0.3726(14) 0.5928(9) -0.0162(6) 0.201(4) Uani 1 1 d . . . . . H12A H 0.3416 0.6304 -0.0153 0.301 Uiso 1 1 calc R U . . . H12B H 0.4075 0.5912 -0.0521 0.301 Uiso 1 1 calc R U . . . H12C H 0.4179 0.5843 0.0066 0.301 Uiso 1 1 calc R U . . . C13 C 0.2240(14) 0.5574(9) -0.0301(6) 0.201(4) Uani 1 1 d . . . . . H13A H 0.1793 0.5273 -0.0158 0.301 Uiso 1 1 calc R U . . . H13B H 0.2572 0.5555 -0.0661 0.301 Uiso 1 1 calc R U . . . H13C H 0.1879 0.5937 -0.0295 0.301 Uiso 1 1 calc R U . . . C14 C 0.3488(14) 0.4909(9) -0.0014(6) 0.201(4) Uani 1 1 d . . . . . H14A H 0.3959 0.4823 0.0204 0.301 Uiso 1 1 calc R U . . . H14B H 0.3820 0.4907 -0.0378 0.301 Uiso 1 1 calc R U . . . H14C H 0.3008 0.4626 0.0108 0.301 Uiso 1 1 calc R U . . . C15 C 0.0656(7) 0.7197(5) 0.0657(4) 0.071(3) Uani 1 1 d . . . . . C16 C 0.0297(8) 0.7514(5) 0.0163(5) 0.0783(11) Uani 1 1 d . . . . . C17 C -0.0810(9) 0.7557(6) 0.0287(6) 0.140(7) Uani 1 1 d . . . . . H17A H -0.1048 0.7181 0.0408 0.210 Uiso 1 1 calc R U . . . H17B H -0.1027 0.7746 -0.0029 0.210 Uiso 1 1 calc R U . . . H17C H -0.1060 0.7773 0.0561 0.210 Uiso 1 1 calc R U . . . C18 C 0.0692(11) 0.7154(6) -0.0240(5) 0.124(5) Uani 1 1 d . . . . . H18A H 0.1398 0.7121 -0.0311 0.187 Uiso 1 1 calc R U . . . H18B H 0.0489 0.7328 -0.0563 0.187 Uiso 1 1 calc R U . . . H18C H 0.0443 0.6781 -0.0105 0.187 Uiso 1 1 calc R U . . . C19 C 0.0760(9) 0.8079(5) -0.0056(5) 0.110(5) Uani 1 1 d . . . . . H19A H 0.0572 0.8311 0.0207 0.165 Uiso 1 1 calc R U . . . H19B H 0.0540 0.8272 -0.0370 0.165 Uiso 1 1 calc R U . . . H19C H 0.1464 0.8016 -0.0146 0.165 Uiso 1 1 calc R U . . . C20 C 0.0435(7) 0.8969(6) 0.1249(4) 0.073(4) Uani 1 1 d . . . . . C21 C -0.0653(10) 0.9284(9) 0.1237(7) 0.169(9) Uani 1 1 d . . . . . C22 C -0.0604(13) 0.9805(9) 0.0903(8) 0.211(4) Uani 1 1 d . . . . . H22A H -0.0401 1.0073 0.1065 0.316 Uiso 1 1 calc R U . . . H22B H -0.1241 0.9930 0.0833 0.316 Uiso 1 1 calc R U . . . H22C H -0.0136 0.9779 0.0574 0.316 Uiso 1 1 calc R U . . . C23 C -0.1216(13) 0.9265(9) 0.1818(8) 0.211(4) Uani 1 1 d . . . . . H23A H -0.1212 0.8877 0.2016 0.316 Uiso 1 1 calc R U . . . H23B H -0.1884 0.9412 0.1828 0.316 Uiso 1 1 calc R U . . . H23C H -0.0906 0.9494 0.1975 0.316 Uiso 1 1 calc R U . . . C24 C -0.1191(13) 0.8793(9) 0.1070(8) 0.211(4) Uani 1 1 d . . . . . H24A H -0.0814 0.8714 0.0735 0.316 Uiso 1 1 calc R U . . . H24B H -0.1845 0.8934 0.1040 0.316 Uiso 1 1 calc R U . . . H24C H -0.1220 0.8448 0.1340 0.316 Uiso 1 1 calc R U . . . C25 C 0.3107(6) 0.8651(5) 0.0482(4) 0.063(3) Uani 1 1 d . . . . . C26 C 0.3472(8) 0.9109(5) -0.0016(4) 0.0783(11) Uani 1 1 d . . . . . C27 C 0.2559(12) 0.9507(6) -0.0095(6) 0.145(2) Uani 1 1 d . . . . . H27A H 0.2069 0.9292 -0.0143 0.218 Uiso 1 1 calc R U . . . H27B H 0.2740 0.9807 -0.0404 0.218 Uiso 1 1 calc R U . . . H27C H 0.2299 0.9670 0.0214 0.218 Uiso 1 1 calc R U . . . C28 C 0.3825(12) 0.8857(7) -0.0503(6) 0.145(2) Uani 1 1 d . . . . . H28A H 0.4352 0.8573 -0.0454 0.218 Uiso 1 1 calc R U . . . H28B H 0.4056 0.9152 -0.0808 0.218 Uiso 1 1 calc R U . . . H28C H 0.3292 0.8682 -0.0560 0.218 Uiso 1 1 calc R U . . . C29 C 0.4249(8) 0.9445(5) 0.0056(5) 0.096(4) Uani 1 1 d . . . . . H29A H 0.3983 0.9625 0.0354 0.144 Uiso 1 1 calc R U . . . H29B H 0.4453 0.9732 -0.0261 0.144 Uiso 1 1 calc R U . . . H29C H 0.4806 0.9192 0.0121 0.144 Uiso 1 1 calc R U . . . C30 C 0.2230(8) 1.0388(4) 0.1187(5) 0.090(4) Uani 1 1 d D . . . . C31 C 0.2229(8) 1.1010(4) 0.0885(4) 0.0783(11) Uani 1 1 d D . . . . C32 C 0.2677(12) 1.1067(9) 0.0311(6) 0.211(4) Uani 1 1 d D . . . . H32A H 0.3326 1.0880 0.0263 0.316 Uiso 1 1 calc R U . . . H32B H 0.2718 1.1464 0.0144 0.316 Uiso 1 1 calc R U . . . H32C H 0.2279 1.0893 0.0153 0.316 Uiso 1 1 calc R U . . . C33 C 0.1412(12) 1.1395(7) 0.1099(7) 0.211(4) Uani 1 1 d D . . . . H33A H 0.0801 1.1272 0.1079 0.316 Uiso 1 1 calc R U . . . H33B H 0.1502 1.1777 0.0893 0.316 Uiso 1 1 calc R U . . . H33C H 0.1401 1.1387 0.1464 0.316 Uiso 1 1 calc R U . . . C34 C 0.3149(11) 1.1245(8) 0.0986(8) 0.211(4) Uani 1 1 d D . . . . H34A H 0.3077 1.1205 0.1362 0.316 Uiso 1 1 calc R U . . . H34B H 0.3193 1.1641 0.0814 0.316 Uiso 1 1 calc R U . . . H34C H 0.3736 1.1032 0.0842 0.316 Uiso 1 1 calc R U . . . C35 C 0.2623(6) 0.3329(4) 0.4425(3) 0.044(2) Uani 1 1 d . . . . . C36 C 0.2476(8) 0.2837(5) 0.4913(4) 0.0783(11) Uani 1 1 d . . . . . C37 C 0.1416(11) 0.2938(6) 0.5218(5) 0.149(7) Uani 1 1 d . . . . . H37A H 0.1337 0.3302 0.5318 0.223 Uiso 1 1 calc R U . . . H37B H 0.1267 0.2642 0.5533 0.223 Uiso 1 1 calc R U . . . H37C H 0.0976 0.2933 0.4995 0.223 Uiso 1 1 calc R U . . . C38 C 0.3206(15) 0.2857(6) 0.5213(7) 0.197(10) Uani 1 1 d . . . . . H38A H 0.3856 0.2817 0.4992 0.296 Uiso 1 1 calc R U . . . H38B H 0.3121 0.2551 0.5523 0.296 Uiso 1 1 calc R U . . . H38C H 0.3121 0.3217 0.5323 0.296 Uiso 1 1 calc R U . . . C39 C 0.2540(10) 0.2260(4) 0.4765(5) 0.104(4) Uani 1 1 d . . . . . H39A H 0.2047 0.2256 0.4574 0.156 Uiso 1 1 calc R U . . . H39B H 0.2433 0.1967 0.5084 0.156 Uiso 1 1 calc R U . . . H39C H 0.3180 0.2193 0.4545 0.156 Uiso 1 1 calc R U . . . C40 C 0.4771(6) 0.4412(4) 0.3837(3) 0.043(2) Uani 1 1 d . . . . . C41 C 0.5637(8) 0.4461(5) 0.4073(4) 0.0783(11) Uani 1 1 d . . . . . C42 C 0.5914(8) 0.5072(5) 0.3946(6) 0.107(5) Uani 1 1 d . . . . . H42A H 0.6120 0.5201 0.3566 0.161 Uiso 1 1 calc R U . . . H42B H 0.6444 0.5096 0.4106 0.161 Uiso 1 1 calc R U . . . H42C H 0.5355 0.5309 0.4084 0.161 Uiso 1 1 calc R U . . . C43 C 0.5274(9) 0.4216(7) 0.4675(5) 0.136(6) Uani 1 1 d . . . . . H43A H 0.4689 0.4433 0.4816 0.204 Uiso 1 1 calc R U . . . H43B H 0.5776 0.4238 0.4855 0.204 Uiso 1 1 calc R U . . . H43C H 0.5130 0.3824 0.4729 0.204 Uiso 1 1 calc R U . . . C44 C 0.6527(7) 0.4084(5) 0.3817(6) 0.120(5) Uani 1 1 d . . . . . H44A H 0.6343 0.3697 0.3885 0.180 Uiso 1 1 calc R U . . . H44B H 0.7075 0.4092 0.3969 0.180 Uiso 1 1 calc R U . . . H44C H 0.6709 0.4230 0.3439 0.180 Uiso 1 1 calc R U . . . C45 C 0.1847(4) 0.5604(3) 0.3792(2) 0.0278(16) Uani 1 1 d . . . . . C46 C 0.1640(5) 0.5607(3) 0.4386(3) 0.0337(17) Uani 1 1 d . . . . . C47 C 0.0733(6) 0.6005(3) 0.4534(3) 0.045(2) Uani 1 1 d . . . . . H47A H 0.0847 0.6383 0.4325 0.068 Uiso 1 1 calc R U . . . H47B H 0.0607 0.6011 0.4906 0.068 Uiso 1 1 calc R U . . . H47C H 0.0174 0.5869 0.4464 0.068 Uiso 1 1 calc R U . . . C48 C 0.2552(6) 0.5835(4) 0.4476(3) 0.052(2) Uani 1 1 d . . . . . H48A H 0.3122 0.5587 0.4376 0.078 Uiso 1 1 calc R U . . . H48B H 0.2450 0.5846 0.4846 0.078 Uiso 1 1 calc R U . . . H48C H 0.2651 0.6213 0.4262 0.078 Uiso 1 1 calc R U . . . C49 C 0.1493(6) 0.5002(3) 0.4725(3) 0.047(2) Uani 1 1 d . . . . . H49A H 0.0941 0.4853 0.4662 0.070 Uiso 1 1 calc R U . . . H49B H 0.1371 0.5014 0.5096 0.070 Uiso 1 1 calc R U . . . H49C H 0.2075 0.4761 0.4631 0.070 Uiso 1 1 calc R U . . . C50 C 0.4486(5) 0.7334(4) 0.3030(3) 0.0372(19) Uani 1 1 d . . . . . C51 C 0.5299(5) 0.7049(4) 0.3303(3) 0.044(2) Uani 1 1 d . . . . . C52 C 0.4808(7) 0.6770(6) 0.3858(4) 0.103(5) Uani 1 1 d . . . . . H52A H 0.4419 0.7053 0.4038 0.154 Uiso 1 1 calc R U . . . H52B H 0.5299 0.6588 0.4047 0.154 Uiso 1 1 calc R U . . . H52C H 0.4391 0.6488 0.3846 0.154 Uiso 1 1 calc R U . . . C53 C 0.5922(7) 0.6603(5) 0.2997(5) 0.086(4) Uani 1 1 d . . . . . H53A H 0.5504 0.6321 0.2985 0.129 Uiso 1 1 calc R U . . . H53B H 0.6427 0.6421 0.3175 0.129 Uiso 1 1 calc R U . . . H53C H 0.6219 0.6791 0.2640 0.129 Uiso 1 1 calc R U . . . C54 C 0.6010(6) 0.7482(4) 0.3305(4) 0.069(3) Uani 1 1 d . . . . . H54A H 0.6309 0.7658 0.2944 0.104 Uiso 1 1 calc R U . . . H54B H 0.6512 0.7290 0.3482 0.104 Uiso 1 1 calc R U . . . H54C H 0.5655 0.7770 0.3490 0.104 Uiso 1 1 calc R U . . . C55 C 0.2449(6) 0.7997(4) 0.4541(4) 0.049(2) Uani 1 1 d . . . . . C56 C 0.2029(8) 0.7673(5) 0.5099(4) 0.0783(11) Uani 1 1 d . . . . . C57 C 0.1154(12) 0.7331(7) 0.5095(6) 0.145(2) Uani 1 1 d . . . . . H57A H 0.0664 0.7590 0.4955 0.218 Uiso 1 1 calc R U . . . H57B H 0.0869 0.7138 0.5452 0.218 Uiso 1 1 calc R U . . . H57C H 0.1392 0.7055 0.4875 0.218 Uiso 1 1 calc R U . . . C58 C 0.1641(12) 0.8049(7) 0.5506(6) 0.145(2) Uani 1 1 d . . . . . H58A H 0.2162 0.8264 0.5520 0.218 Uiso 1 1 calc R U . . . H58B H 0.1402 0.7813 0.5851 0.218 Uiso 1 1 calc R U . . . H58C H 0.1114 0.8306 0.5404 0.218 Uiso 1 1 calc R U . . . C59 C 0.2776(12) 0.7265(7) 0.5261(6) 0.145(2) Uani 1 1 d . . . . . H59A H 0.2968 0.7006 0.5021 0.218 Uiso 1 1 calc R U . . . H59B H 0.2525 0.7054 0.5616 0.218 Uiso 1 1 calc R U . . . H59C H 0.3337 0.7460 0.5254 0.218 Uiso 1 1 calc R U . . . C60 C 0.4724(7) 0.9034(4) 0.3881(4) 0.065(3) Uani 1 1 d . . . . . C61 C 0.5499(8) 0.9274(5) 0.4076(4) 0.0783(11) Uani 1 1 d . . . . . C62 C 0.5355(12) 0.9040(7) 0.4680(6) 0.145(2) Uani 1 1 d . . . . . H62A H 0.4710 0.9162 0.4861 0.218 Uiso 1 1 calc R U . . . H62B H 0.5842 0.9183 0.4806 0.218 Uiso 1 1 calc R U . . . H62C H 0.5425 0.8630 0.4750 0.218 Uiso 1 1 calc R U . . . C63 C 0.5407(12) 0.9895(6) 0.4000(6) 0.145(2) Uani 1 1 d . . . . . H63A H 0.5435 1.0061 0.3631 0.218 Uiso 1 1 calc R U . . . H63B H 0.5937 1.0021 0.4104 0.218 Uiso 1 1 calc R U . . . H63C H 0.4789 1.0011 0.4215 0.218 Uiso 1 1 calc R U . . . C64 C 0.6477(12) 0.9039(7) 0.3845(6) 0.145(2) Uani 1 1 d . . . . . H64A H 0.6503 0.8630 0.3952 0.218 Uiso 1 1 calc R U . . . H64B H 0.6962 0.9185 0.3969 0.218 Uiso 1 1 calc R U . . . H64C H 0.6608 0.9148 0.3463 0.218 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Dy1 0.0493(2) 0.0634(3) 0.02062(18) -0.00623(17) -0.00833(15) -0.0159(2) Dy2 0.03321(19) 0.0649(3) 0.02258(18) 0.01032(17) -0.01192(13) -0.01824(18) Dy3 0.0348(2) 0.0642(3) 0.0347(2) 0.02455(19) -0.01762(15) -0.02000(19) Dy4 0.0408(2) 0.0488(3) 0.0547(3) 0.0269(2) -0.01923(18) -0.0068(2) Dy5 0.03039(17) 0.0382(2) 0.02109(16) -0.00340(14) -0.00522(13) -0.00120(16) Dy6 0.02245(16) 0.0431(2) 0.01551(15) 0.00255(14) -0.00366(11) -0.00777(15) Dy7 0.02411(16) 0.0368(2) 0.03079(18) 0.01224(15) -0.01032(13) -0.00691(15) Dy8 0.0482(2) 0.0308(2) 0.0491(2) 0.00785(17) -0.01848(17) -0.00838(18) P1 0.0299(9) 0.0471(12) 0.0220(9) -0.0009(8) -0.0053(7) -0.0134(9) P2 0.0371(11) 0.0566(14) 0.0229(10) -0.0073(9) -0.0002(8) 0.0012(10) P3 0.0205(9) 0.0469(13) 0.0293(10) 0.0115(9) -0.0064(7) -0.0091(9) P4 0.0224(9) 0.0606(14) 0.0227(9) 0.0092(9) -0.0035(7) -0.0154(9) P5 0.0387(11) 0.0356(12) 0.0564(14) 0.0107(10) -0.0109(10) -0.0004(10) P6 0.0365(11) 0.0421(13) 0.0534(14) 0.0210(10) -0.0144(9) -0.0143(10) O1 0.096(5) 0.086(5) 0.052(4) -0.033(4) -0.014(4) -0.015(4) O1H2 0.035(3) 0.053(4) 0.039(3) 0.008(3) -0.014(2) -0.012(3) O1OH 0.032(3) 0.055(3) 0.018(2) 0.003(2) -0.0070(19) -0.014(2) O1P1 0.028(2) 0.052(3) 0.017(2) -0.001(2) -0.0005(18) -0.013(2) O1P2 0.048(3) 0.074(4) 0.033(3) -0.024(3) -0.008(2) 0.001(3) O1P3 0.030(3) 0.064(4) 0.030(3) 0.016(3) -0.015(2) -0.011(3) O1P4 0.033(3) 0.069(4) 0.025(3) 0.013(2) -0.011(2) -0.023(3) O1P5 0.043(3) 0.044(4) 0.062(4) 0.018(3) -0.015(3) 0.005(3) O1P6 0.048(3) 0.045(4) 0.072(4) 0.024(3) -0.022(3) -0.015(3) O2 0.067(4) 0.086(5) 0.052(4) 0.000(4) -0.027(3) -0.029(4) O2H2 0.051(3) 0.040(3) 0.032(3) 0.007(2) -0.014(2) -0.022(3) O2OH 0.033(3) 0.047(3) 0.039(3) 0.020(2) -0.015(2) -0.011(2) O2P1 0.038(3) 0.035(3) 0.024(2) 0.001(2) -0.008(2) -0.009(2) O2P2 0.047(3) 0.052(4) 0.025(3) -0.004(2) 0.000(2) 0.001(3) O2P3 0.025(2) 0.045(3) 0.031(3) 0.007(2) -0.0071(19) -0.011(2) O2P4 0.024(2) 0.056(4) 0.030(3) 0.009(2) -0.0064(19) -0.011(2) O2P5 0.046(3) 0.036(3) 0.070(4) 0.004(3) -0.015(3) -0.003(3) O2P6 0.043(3) 0.038(3) 0.061(4) 0.008(3) -0.016(3) -0.017(3) O3 0.038(3) 0.072(4) 0.031(3) 0.005(3) -0.014(2) -0.030(3) O3P1 0.053(3) 0.056(4) 0.026(3) -0.007(2) -0.008(2) -0.017(3) O3P2 0.029(2) 0.043(3) 0.022(2) -0.001(2) -0.0030(18) -0.001(2) O3P3 0.019(2) 0.048(3) 0.025(2) 0.005(2) -0.0071(18) -0.010(2) O3P4 0.024(2) 0.051(3) 0.024(2) 0.010(2) -0.0068(18) -0.012(2) O3P5 0.039(3) 0.040(3) 0.040(3) 0.010(2) -0.014(2) -0.003(3) O3P6 0.032(3) 0.036(3) 0.049(3) 0.017(2) -0.014(2) -0.011(2) O4 0.066(4) 0.087(5) 0.026(3) -0.014(3) -0.008(3) -0.020(4) O5 0.066(4) 0.085(5) 0.025(3) -0.002(3) -0.009(3) -0.022(4) O6 0.068(4) 0.095(6) 0.072(5) 0.027(4) -0.046(4) -0.031(4) O7 0.057(4) 0.094(5) 0.038(3) 0.015(3) -0.026(3) -0.031(4) O8 0.050(4) 0.073(5) 0.069(4) 0.030(4) -0.038(3) -0.015(4) O9 0.054(4) 0.075(5) 0.087(5) 0.036(4) -0.040(4) -0.001(4) O10 0.079(5) 0.088(5) 0.041(4) 0.029(4) -0.015(3) -0.036(4) O11 0.042(3) 0.061(4) 0.045(4) 0.030(3) -0.015(3) -0.021(3) O12 0.081(5) 0.059(5) 0.081(5) 0.035(4) -0.020(4) -0.002(4) O13 0.071(4) 0.057(4) 0.083(5) 0.030(4) -0.013(4) 0.001(4) O14 0.052(3) 0.038(3) 0.034(3) -0.001(2) -0.010(2) -0.003(3) O15 0.066(4) 0.041(3) 0.028(3) 0.000(2) -0.005(2) 0.001(3) O16 0.038(3) 0.052(4) 0.059(4) -0.009(3) -0.021(3) 0.009(3) O17 0.039(3) 0.043(3) 0.043(3) -0.001(3) -0.020(2) 0.000(3) O18 0.026(2) 0.038(3) 0.014(2) -0.001(2) -0.0037(17) -0.003(2) O19 0.038(3) 0.040(3) 0.017(2) 0.003(2) -0.0020(19) 0.001(2) O20 0.031(3) 0.052(4) 0.048(3) -0.006(3) -0.018(2) 0.001(3) O21 0.039(3) 0.038(3) 0.037(3) 0.008(2) -0.016(2) -0.005(3) O22 0.074(4) 0.036(3) 0.030(3) 0.001(2) -0.008(3) -0.013(3) O23 0.095(5) 0.033(3) 0.058(4) 0.001(3) -0.010(3) -0.018(3) O24 0.072(4) 0.044(4) 0.097(5) -0.005(4) -0.054(4) 0.002(3) O25 0.072(4) 0.041(4) 0.092(5) 0.004(3) -0.041(4) -0.012(3) N1 0.143(9) 0.053(6) 0.091(7) 0.022(5) -0.018(6) -0.022(6) N2 0.087(7) 0.086(7) 0.161(11) -0.078(8) -0.033(7) 0.008(6) C1 0.158(14) 0.115(12) 0.114(12) -0.063(10) 0.019(10) -0.031(10) C1N1 0.288(15) 0.126(9) 0.115(9) -0.041(7) -0.018(9) -0.079(9) C1N2 0.288(15) 0.126(9) 0.115(9) -0.041(7) -0.018(9) -0.079(9) C1P1 0.038(4) 0.046(5) 0.029(4) 0.005(3) -0.005(3) -0.018(4) C1P2 0.042(4) 0.072(6) 0.026(4) -0.009(4) 0.008(3) 0.008(4) C1P3 0.022(4) 0.055(5) 0.043(5) -0.003(4) -0.007(3) -0.003(4) C1P4 0.026(4) 0.064(6) 0.031(4) 0.011(4) 0.001(3) -0.017(4) C1P5 0.041(5) 0.054(6) 0.070(6) -0.003(5) -0.008(4) -0.002(5) C1P6 0.037(4) 0.065(6) 0.061(6) 0.013(5) -0.010(4) -0.021(5) C2 0.288(15) 0.126(9) 0.115(9) -0.041(7) -0.018(9) -0.079(9) C2N1 0.243(13) 0.127(9) 0.270(15) -0.001(10) -0.044(11) -0.046(8) C2N2 0.243(13) 0.127(9) 0.270(15) -0.001(10) -0.044(11) -0.046(8) C2P1 0.039(4) 0.074(6) 0.039(5) 0.001(4) -0.013(3) -0.012(4) C2P2 0.056(5) 0.084(7) 0.040(5) 0.000(5) 0.012(4) -0.011(5) C2P3 0.032(4) 0.061(6) 0.069(6) 0.006(5) -0.013(4) 0.004(4) C2P4 0.047(5) 0.070(7) 0.054(6) 0.009(5) 0.014(4) -0.014(5) C2P5 0.046(6) 0.071(8) 0.110(9) -0.016(7) -0.011(5) 0.013(5) C2P6 0.040(5) 0.080(8) 0.081(7) 0.023(6) -0.004(5) -0.005(5) C3 0.233(9) 0.292(13) 0.072(5) -0.061(7) 0.032(5) -0.103(9) C3N1 0.243(13) 0.127(9) 0.270(15) -0.001(10) -0.044(11) -0.046(8) C3N2 0.243(13) 0.127(9) 0.270(15) -0.001(10) -0.044(11) -0.046(8) C3P1 0.040(5) 0.099(8) 0.033(5) -0.005(5) -0.003(3) -0.011(5) C3P2 0.037(5) 0.112(9) 0.050(6) -0.010(6) 0.005(4) -0.010(5) C3P3 0.033(4) 0.100(8) 0.040(5) 0.011(5) 0.008(3) -0.005(5) C3P4 0.025(4) 0.116(9) 0.058(6) -0.009(6) -0.003(4) -0.011(5) C3P5 0.064(6) 0.079(8) 0.072(7) 0.001(6) -0.001(5) -0.002(6) C3P6 0.054(6) 0.110(10) 0.117(10) 0.003(8) -0.008(6) -0.057(7) C4 0.233(9) 0.292(13) 0.072(5) -0.061(7) 0.032(5) -0.103(9) C4P1 0.042(5) 0.073(7) 0.043(5) 0.018(4) -0.003(4) -0.024(5) C4P2 0.070(7) 0.104(9) 0.051(6) -0.017(6) 0.019(5) 0.020(6) C4P3 0.028(4) 0.084(8) 0.085(7) -0.008(6) -0.008(4) -0.022(5) C4P4 0.049(5) 0.083(7) 0.045(5) -0.010(5) 0.009(4) -0.009(5) C4P5 0.043(5) 0.080(8) 0.087(8) -0.007(6) -0.011(5) -0.003(5) C4P6 0.057(6) 0.101(9) 0.060(7) 0.015(6) -0.001(5) -0.035(6) C5 0.050(5) 0.103(9) 0.020(4) 0.005(5) -0.007(3) -0.034(6) C6 0.056(6) 0.099(9) 0.053(6) 0.006(6) -0.028(5) -0.033(6) C7 0.110(9) 0.124(11) 0.064(7) 0.006(7) -0.055(6) -0.048(8) C8 0.042(6) 0.136(12) 0.117(10) 0.014(9) -0.042(6) -0.024(7) C9 0.084(8) 0.122(10) 0.093(9) 0.023(8) -0.046(6) -0.060(8) C10 0.045(5) 0.090(8) 0.019(4) -0.002(5) -0.005(3) -0.023(5) C11 0.089(3) 0.071(3) 0.070(3) 0.014(2) -0.030(2) -0.018(2) C12 0.233(9) 0.292(13) 0.072(5) -0.061(7) 0.032(5) -0.103(9) C13 0.233(9) 0.292(13) 0.072(5) -0.061(7) 0.032(5) -0.103(9) C14 0.233(9) 0.292(13) 0.072(5) -0.061(7) 0.032(5) -0.103(9) C15 0.068(6) 0.106(9) 0.043(5) 0.012(6) -0.031(5) -0.029(6) C16 0.089(3) 0.071(3) 0.070(3) 0.014(2) -0.030(2) -0.018(2) C17 0.095(9) 0.157(14) 0.162(14) 0.067(11) -0.097(10) -0.039(9) C18 0.196(15) 0.112(11) 0.080(9) 0.011(8) -0.074(10) -0.038(11) C19 0.117(10) 0.124(11) 0.089(9) 0.053(8) -0.074(8) -0.048(8) C20 0.036(5) 0.094(9) 0.077(7) 0.039(7) -0.037(5) -0.012(6) C21 0.084(9) 0.24(2) 0.161(15) 0.106(14) -0.088(10) -0.084(11) C22 0.140(6) 0.241(10) 0.189(9) 0.064(7) -0.042(6) 0.023(7) C23 0.140(6) 0.241(10) 0.189(9) 0.064(7) -0.042(6) 0.023(7) C24 0.140(6) 0.241(10) 0.189(9) 0.064(7) -0.042(6) 0.023(7) C25 0.035(5) 0.081(8) 0.057(6) 0.030(6) -0.016(4) -0.013(5) C26 0.089(3) 0.071(3) 0.070(3) 0.014(2) -0.030(2) -0.018(2) C27 0.183(6) 0.134(5) 0.120(5) 0.001(4) -0.044(4) -0.053(4) C28 0.183(6) 0.134(5) 0.120(5) 0.001(4) -0.044(4) -0.053(4) C29 0.085(8) 0.096(9) 0.097(9) 0.022(7) -0.024(6) -0.049(7) C30 0.066(7) 0.058(7) 0.117(11) 0.051(7) -0.030(7) -0.011(6) C31 0.089(3) 0.071(3) 0.070(3) 0.014(2) -0.030(2) -0.018(2) C32 0.140(6) 0.241(10) 0.189(9) 0.064(7) -0.042(6) 0.023(7) C33 0.140(6) 0.241(10) 0.189(9) 0.064(7) -0.042(6) 0.023(7) C34 0.140(6) 0.241(10) 0.189(9) 0.064(7) -0.042(6) 0.023(7) C35 0.042(4) 0.049(5) 0.032(4) 0.002(4) -0.005(3) 0.001(4) C36 0.089(3) 0.071(3) 0.070(3) 0.014(2) -0.030(2) -0.018(2) C37 0.172(14) 0.088(10) 0.111(11) 0.013(9) 0.068(10) -0.004(10) C38 0.35(3) 0.110(12) 0.185(17) 0.084(11) -0.210(19) -0.117(15) C39 0.176(13) 0.037(6) 0.087(9) 0.014(6) -0.025(8) -0.024(7) C40 0.037(4) 0.053(6) 0.035(4) 0.000(4) -0.008(3) -0.011(4) C41 0.089(3) 0.071(3) 0.070(3) 0.014(2) -0.030(2) -0.018(2) C42 0.093(8) 0.069(8) 0.184(14) -0.003(8) -0.092(9) -0.017(7) C43 0.105(10) 0.222(18) 0.091(10) 0.021(11) -0.071(8) -0.048(11) C44 0.041(6) 0.105(11) 0.222(17) -0.036(11) -0.053(8) 0.018(7) C45 0.020(3) 0.044(5) 0.016(3) 0.001(3) 0.000(2) -0.011(3) C46 0.044(4) 0.035(4) 0.023(4) -0.004(3) -0.008(3) -0.008(4) C47 0.054(5) 0.045(5) 0.034(4) -0.011(4) -0.005(4) 0.000(4) C48 0.058(5) 0.070(6) 0.031(4) -0.003(4) -0.018(4) -0.015(5) C49 0.076(6) 0.044(5) 0.014(4) -0.002(3) -0.007(3) 0.000(4) C50 0.026(4) 0.045(5) 0.036(4) 0.011(4) -0.015(3) -0.008(4) C51 0.029(4) 0.047(5) 0.052(5) 0.006(4) -0.019(3) -0.005(4) C52 0.047(6) 0.174(13) 0.051(6) 0.047(7) -0.012(4) -0.001(7) C53 0.064(6) 0.078(8) 0.143(11) -0.041(8) -0.074(7) 0.032(6) C54 0.057(6) 0.049(6) 0.120(9) -0.007(6) -0.066(6) 0.000(5) C55 0.059(5) 0.031(5) 0.052(5) 0.001(4) -0.010(4) -0.006(4) C56 0.089(3) 0.071(3) 0.070(3) 0.014(2) -0.030(2) -0.018(2) C57 0.183(6) 0.134(5) 0.120(5) 0.001(4) -0.044(4) -0.053(4) C58 0.183(6) 0.134(5) 0.120(5) 0.001(4) -0.044(4) -0.053(4) C59 0.183(6) 0.134(5) 0.120(5) 0.001(4) -0.044(4) -0.053(4) C60 0.074(7) 0.048(6) 0.077(7) 0.007(5) -0.036(5) -0.021(6) C61 0.089(3) 0.071(3) 0.070(3) 0.014(2) -0.030(2) -0.018(2) C62 0.183(6) 0.134(5) 0.120(5) 0.001(4) -0.044(4) -0.053(4) C63 0.183(6) 0.134(5) 0.120(5) 0.001(4) -0.044(4) -0.053(4) C64 0.183(6) 0.134(5) 0.120(5) 0.001(4) -0.044(4) -0.053(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Dy1 Dy2 3.8408(6) . ? Dy1 Dy6 3.8728(5) . ? Dy1 P1 3.0212(18) . ? Dy1 O1 2.400(7) . ? Dy1 O1OH 2.339(5) . ? Dy1 O1P1 2.432(4) . ? Dy1 O1P2 2.251(5) . ? Dy1 O2 2.370(6) . ? Dy1 O3 2.619(6) . ? Dy1 O3P1 2.389(5) . ? Dy1 O4 2.315(5) . ? Dy1 C5 2.861(9) . ? Dy2 Dy3 3.6425(6) . ? Dy2 P3 3.094(2) . ? Dy2 O1OH 2.383(5) . ? Dy2 O1P3 2.453(6) . ? Dy2 O1P4 2.313(4) . ? Dy2 O3 2.341(5) . ? Dy2 O3P3 2.434(4) . ? Dy2 O5 2.266(7) . ? Dy2 O6 2.356(6) . ? Dy2 O7 2.594(6) . ? Dy2 C15 2.833(9) . ? Dy3 Dy4 3.8464(7) . ? Dy3 P4 3.117(2) . ? Dy3 O1P3 2.307(5) . ? Dy3 O1P4 2.509(6) . ? Dy3 O2OH 2.333(6) . ? Dy3 O2P4 2.435(4) . ? Dy3 O7 2.378(6) . ? Dy3 O8 2.293(7) . ? Dy3 O10 2.315(6) . ? Dy3 O11 2.509(5) . ? Dy3 C25 2.772(9) . ? Dy4 Dy7 3.9192(5) . ? Dy4 P6 3.026(2) . ? Dy4 O1P5 2.288(6) . ? Dy4 O1P6 2.326(6) . ? Dy4 O2OH 2.389(5) . ? Dy4 O3P6 2.516(5) . ? Dy4 O9 2.295(6) . ? Dy4 O11 2.408(7) . ? Dy4 O12 2.365(6) . ? Dy4 O13 2.479(7) . ? Dy4 C30 2.803(9) . ? Dy5 Dy6 3.9155(5) . ? Dy5 P2 3.0312(19) . ? Dy5 O2P1 2.261(4) . ? Dy5 O2P2 2.359(5) . ? Dy5 O3P2 2.473(4) . ? Dy5 O14 2.426(5) . ? Dy5 O15 2.332(5) . ? Dy5 O16 2.382(5) . ? Dy5 O17 2.413(5) . ? Dy5 O18 2.370(5) . ? Dy5 C35 2.745(8) . ? Dy5 C40 2.756(8) . ? Dy6 O1H2 2.413(5) . ? Dy6 O1OH 2.405(4) . ? Dy6 O1P1 2.366(5) . ? Dy6 O3P2 2.293(5) . ? Dy6 O3P3 2.325(4) . ? Dy6 O3P4 2.285(4) . ? Dy6 O18 2.551(4) . ? Dy6 O19 2.428(5) . ? Dy6 C45 2.882(6) . ? Dy7 Dy8 3.8931(6) . ? Dy7 O2H2 2.408(4) . ? Dy7 O2OH 2.413(4) . ? Dy7 O2P3 2.326(4) . ? Dy7 O2P4 2.322(5) . ? Dy7 O3P5 2.277(5) . ? Dy7 O3P6 2.347(5) . ? Dy7 O20 2.449(5) . ? Dy7 O21 2.574(5) . ? Dy7 C50 2.909(7) . ? Dy8 P5 3.031(2) . ? Dy8 O2P5 2.342(5) . ? Dy8 O2P6 2.247(5) . ? Dy8 O3P5 2.497(5) . ? Dy8 O21 2.369(6) . ? Dy8 O22 2.427(5) . ? Dy8 O23 2.424(6) . ? Dy8 O24 2.335(6) . ? Dy8 O25 2.401(6) . ? Dy8 C55 2.792(8) . ? Dy8 C60 2.714(9) . ? P1 O1P1 1.545(5) . ? P1 O2P1 1.504(5) . ? P1 O3P1 1.535(5) . ? P1 C1P1 1.826(7) . ? P2 O1P2 1.510(5) . ? P2 O2P2 1.532(5) . ? P2 O3P2 1.544(5) . ? P2 C1P2 1.816(8) . ? P3 O1P3 1.541(5) . ? P3 O2P3 1.496(5) . ? P3 O3P3 1.547(5) . ? P3 C1P3 1.825(7) . ? P4 O1P4 1.533(5) . ? P4 O2P4 1.546(6) . ? P4 O3P4 1.514(5) . ? P4 C1P4 1.821(7) . ? P5 O1P5 1.509(6) . ? P5 O2P5 1.535(6) . ? P5 O3P5 1.555(5) . ? P5 C1P5 1.804(8) . ? P6 O1P6 1.538(6) . ? P6 O2P6 1.516(6) . ? P6 O3P6 1.547(5) . ? P6 C1P6 1.820(8) . ? O1 C1 1.388(12) . ? O2 C5 1.259(12) . ? O3 C5 1.276(10) . ? O4 C10 1.271(10) . ? O5 C10 1.233(11) . ? O6 C15 1.253(11) . ? O7 C15 1.266(10) . ? O8 C20 1.230(14) . ? O9 C20 1.260(13) . ? O10 C25 1.255(12) . ? O11 C25 1.275(12) . ? O12 C30 1.289(14) . ? O13 C30 1.255(13) . ? O14 C35 1.264(9) . ? O15 C35 1.264(10) . ? O16 C40 1.255(10) . ? O17 C40 1.257(9) . ? O18 C45 1.281(8) . ? O19 C45 1.264(8) . ? O20 C50 1.267(9) . ? O21 C50 1.272(9) . ? O22 C55 1.251(10) . ? O23 C55 1.274(9) . ? O24 C60 1.260(11) . ? O25 C60 1.264(11) . ? N1 C1N1 1.67(2) . ? N2 C1N2 1.499(13) . ? C1 C2 1.530(14) . ? C1N1 C2N1 1.472(15) . ? C1N1 C3N1 1.475(15) . ? C1N2 C2N2 1.488(15) . ? C1N2 C3N2 1.544(15) . ? C1P1 C2P1 1.539(10) . ? C1P1 C3P1 1.499(11) . ? C1P1 C4P1 1.549(10) . ? C1P2 C2P2 1.515(12) . ? C1P2 C3P2 1.542(12) . ? C1P2 C4P2 1.545(12) . ? C1P3 C2P3 1.534(11) . ? C1P3 C3P3 1.521(11) . ? C1P3 C4P3 1.556(11) . ? C1P4 C2P4 1.528(11) . ? C1P4 C3P4 1.537(11) . ? C1P4 C4P4 1.537(12) . ? C1P5 C2P5 1.503(12) . ? C1P5 C3P5 1.525(12) . ? C1P5 C4P5 1.511(13) . ? C1P6 C2P6 1.537(12) . ? C1P6 C3P6 1.552(13) . ? C1P6 C4P6 1.541(12) . ? C2 C3 1.536(12) . ? C2 C4 1.471(14) . ? C5 C6 1.527(12) . ? C6 C7 1.497(13) . ? C6 C8 1.518(15) . ? C6 C9 1.562(13) . ? C10 C11 1.510(14) . ? C11 C12 1.475(18) . ? C11 C13 1.47(2) . ? C11 C14 1.55(2) . ? C15 C16 1.527(13) . ? C16 C17 1.503(15) . ? C16 C18 1.487(16) . ? C16 C19 1.508(14) . ? C20 C21 1.631(17) . ? C21 C22 1.36(2) . ? C21 C23 1.54(2) . ? C21 C24 1.67(3) . ? C25 C26 1.531(13) . ? C26 C27 1.537(17) . ? C26 C28 1.499(17) . ? C26 C29 1.508(14) . ? C30 C31 1.527(8) . ? C31 C32 1.472(14) . ? C31 C33 1.469(10) . ? C31 C34 1.576(14) . ? C35 C36 1.526(12) . ? C36 C37 1.527(15) . ? C36 C38 1.461(15) . ? C36 C39 1.516(14) . ? C40 C41 1.531(12) . ? C41 C42 1.509(14) . ? C41 C43 1.541(15) . ? C41 C44 1.561(15) . ? C45 C46 1.529(9) . ? C46 C47 1.526(10) . ? C46 C48 1.545(10) . ? C46 C49 1.532(10) . ? C50 C51 1.520(9) . ? C51 C52 1.493(11) . ? C51 C53 1.549(13) . ? C51 C54 1.530(11) . ? C55 C56 1.510(12) . ? C56 C57 1.563(16) . ? C56 C58 1.522(17) . ? C56 C59 1.429(17) . ? C60 C61 1.536(13) . ? C61 C62 1.538(16) . ? C61 C63 1.458(17) . ? C61 C64 1.461(17) . ? 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 Dy2 Dy1 Dy6 60.040(10) . . ? P1 Dy1 Dy2 106.32(4) . . ? P1 Dy1 Dy6 63.42(4) . . ? O1 Dy1 Dy2 145.49(18) . . ? O1 Dy1 Dy6 151.97(18) . . ? O1 Dy1 P1 104.19(17) . . ? O1 Dy1 O1P1 134.4(2) . . ? O1 Dy1 O3 124.2(2) . . ? O1 Dy1 C5 98.9(3) . . ? O1OH Dy1 Dy2 35.97(11) . . ? O1OH Dy1 Dy6 35.84(10) . . ? O1OH Dy1 P1 98.57(11) . . ? O1OH Dy1 O1 150.0(2) . . ? O1OH Dy1 O1P1 68.77(15) . . ? O1OH Dy1 O2 123.1(2) . . ? O1OH Dy1 O3 71.41(16) . . ? O1OH Dy1 O3P1 128.47(16) . . ? O1OH Dy1 C5 97.5(3) . . ? O1P1 Dy1 Dy2 78.14(11) . . ? O1P1 Dy1 Dy6 35.62(10) . . ? O1P1 Dy1 P1 30.54(12) . . ? O1P1 Dy1 O3 80.57(16) . . ? O1P1 Dy1 C5 94.0(2) . . ? O1P2 Dy1 Dy2 117.48(15) . . ? O1P2 Dy1 Dy6 74.52(14) . . ? O1P2 Dy1 P1 86.56(13) . . ? O1P2 Dy1 O1 79.9(2) . . ? O1P2 Dy1 O1OH 82.25(19) . . ? O1P2 Dy1 O1P1 89.18(16) . . ? O1P2 Dy1 O2 154.1(2) . . ? O1P2 Dy1 O3 153.64(19) . . ? O1P2 Dy1 O3P1 87.73(19) . . ? O1P2 Dy1 O4 95.9(2) . . ? O1P2 Dy1 C5 176.5(2) . . ? O2 Dy1 Dy2 87.33(19) . . ? O2 Dy1 Dy6 128.28(18) . . ? O2 Dy1 P1 93.57(16) . . ? O2 Dy1 O1 75.0(3) . . ? O2 Dy1 O1P1 103.95(19) . . ? O2 Dy1 O3 52.1(2) . . ? O2 Dy1 O3P1 79.8(2) . . ? O2 Dy1 C5 25.7(2) . . ? O3 Dy1 Dy2 36.69(11) . . ? O3 Dy1 Dy6 83.28(11) . . ? O3 Dy1 P1 96.19(11) . . ? O3 Dy1 C5 26.5(2) . . ? O3P1 Dy1 Dy2 131.66(13) . . ? O3P1 Dy1 Dy6 92.81(12) . . ? O3P1 Dy1 P1 30.18(13) . . ? O3P1 Dy1 O1 74.7(2) . . ? O3P1 Dy1 O1P1 60.64(17) . . ? O3P1 Dy1 O3 107.69(17) . . ? O3P1 Dy1 C5 95.1(2) . . ? O4 Dy1 Dy2 68.64(16) . . ? O4 Dy1 Dy6 112.94(15) . . ? O4 Dy1 P1 174.96(17) . . ? O4 Dy1 O1 80.6(2) . . ? O4 Dy1 O1OH 77.44(19) . . ? O4 Dy1 O1P1 144.8(2) . . ? O4 Dy1 O2 86.2(2) . . ? O4 Dy1 O3 79.67(19) . . ? O4 Dy1 O3P1 154.1(2) . . ? O4 Dy1 C5 80.7(2) . . ? C5 Dy1 Dy2 61.9(2) . . ? C5 Dy1 Dy6 107.3(2) . . ? C5 Dy1 P1 96.90(16) . . ? Dy3 Dy2 Dy1 156.145(12) . . ? P3 Dy2 Dy1 110.68(4) . . ? P3 Dy2 Dy3 61.65(4) . . ? O1OH Dy2 Dy1 35.20(11) . . ? O1OH Dy2 Dy3 121.01(11) . . ? O1OH Dy2 P3 96.84(12) . . ? O1OH Dy2 O1P3 122.76(15) . . ? O1OH Dy2 O3P3 69.73(16) . . ? O1OH Dy2 O7 144.80(16) . . ? O1OH Dy2 C15 158.8(2) . . ? O1P3 Dy2 Dy1 139.86(10) . . ? O1P3 Dy2 Dy3 38.62(11) . . ? O1P3 Dy2 P3 29.48(11) . . ? O1P3 Dy2 O7 65.18(18) . . ? O1P3 Dy2 C15 74.8(3) . . ? O1P4 Dy2 Dy1 116.13(13) . . ? O1P4 Dy2 Dy3 43.00(14) . . ? O1P4 Dy2 P3 82.35(13) . . ? O1P4 Dy2 O1OH 82.71(17) . . ? O1P4 Dy2 O1P3 74.47(18) . . ? O1P4 Dy2 O3 158.09(19) . . ? O1P4 Dy2 O3P3 90.51(15) . . ? O1P4 Dy2 O6 118.0(2) . . ? O1P4 Dy2 O7 65.91(17) . . ? O1P4 Dy2 C15 92.1(2) . . ? O3 Dy2 Dy1 41.96(13) . . ? O3 Dy2 Dy3 157.64(14) . . ? O3 Dy2 P3 104.25(13) . . ? O3 Dy2 O1OH 75.81(17) . . ? O3 Dy2 O1P3 121.15(17) . . ? O3 Dy2 O3P3 86.14(16) . . ? O3 Dy2 O6 81.1(2) . . ? O3 Dy2 O7 132.86(17) . . ? O3 Dy2 C15 106.4(2) . . ? O3P3 Dy2 Dy1 81.57(12) . . ? O3P3 Dy2 Dy3 86.64(12) . . ? O3P3 Dy2 P3 29.54(12) . . ? O3P3 Dy2 O1P3 59.00(16) . . ? O3P3 Dy2 O7 123.44(19) . . ? O3P3 Dy2 C15 131.1(3) . . ? O5 Dy2 Dy1 69.68(17) . . ? O5 Dy2 Dy3 114.23(16) . . ? O5 Dy2 P3 171.09(15) . . ? O5 Dy2 O1OH 78.4(2) . . ? O5 Dy2 O1P3 150.3(2) . . ? O5 Dy2 O1P4 89.5(2) . . ? O5 Dy2 O3 82.0(2) . . ? O5 Dy2 O3P3 147.9(2) . . ? O5 Dy2 O6 82.8(3) . . ? O5 Dy2 O7 85.5(2) . . ? O5 Dy2 C15 81.0(3) . . ? O6 Dy2 Dy1 118.04(18) . . ? O6 Dy2 Dy3 85.70(18) . . ? O6 Dy2 P3 104.2(2) . . ? O6 Dy2 O1OH 152.0(2) . . ? O6 Dy2 O1P3 82.9(2) . . ? O6 Dy2 O3P3 124.7(2) . . ? O6 Dy2 O7 52.21(19) . . ? O6 Dy2 C15 25.9(2) . . ? O7 Dy2 Dy1 154.88(15) . . ? O7 Dy2 Dy3 40.64(13) . . ? O7 Dy2 P3 94.44(15) . . ? O7 Dy2 C15 26.5(2) . . ? C15 Dy2 Dy1 138.2(2) . . ? C15 Dy2 Dy3 63.8(2) . . ? C15 Dy2 P3 102.8(2) . . ? Dy2 Dy3 Dy4 158.256(13) . . ? P4 Dy3 Dy2 62.20(4) . . ? P4 Dy3 Dy4 110.71(4) . . ? O1P3 Dy3 Dy2 41.57(14) . . ? O1P3 Dy3 Dy4 119.77(14) . . ? O1P3 Dy3 P4 82.64(12) . . ? O1P3 Dy3 O1P4 73.49(17) . . ? O1P3 Dy3 O2OH 85.80(18) . . ? O1P3 Dy3 O2P4 91.63(15) . . ? O1P3 Dy3 O7 70.98(18) . . ? O1P3 Dy3 O10 148.0(2) . . ? O1P3 Dy3 O11 157.4(2) . . ? O1P3 Dy3 C25 170.0(2) . . ? O1P4 Dy3 Dy2 38.97(10) . . ? O1P4 Dy3 Dy4 139.45(10) . . ? O1P4 Dy3 P4 29.16(11) . . ? O1P4 Dy3 C25 110.0(3) . . ? O2OH Dy3 Dy2 122.39(11) . . ? O2OH Dy3 Dy4 35.94(11) . . ? O2OH Dy3 P4 96.83(12) . . ? O2OH Dy3 O1P4 122.57(15) . . ? O2OH Dy3 O2P4 69.83(17) . . ? O2OH Dy3 O7 151.95(18) . . ? O2OH Dy3 O11 72.26(19) . . ? O2OH Dy3 C25 99.5(3) . . ? O2P4 Dy3 Dy2 86.93(13) . . ? O2P4 Dy3 Dy4 82.15(13) . . ? O2P4 Dy3 P4 29.16(13) . . ? O2P4 Dy3 O1P4 58.28(17) . . ? O2P4 Dy3 O11 86.03(16) . . ? O2P4 Dy3 C25 98.2(2) . . ? O7 Dy3 Dy2 45.26(14) . . ? O7 Dy3 Dy4 152.23(15) . . ? O7 Dy3 P4 95.59(16) . . ? O7 Dy3 O1P4 66.44(18) . . ? O7 Dy3 O2P4 124.7(2) . . ? O7 Dy3 O11 128.03(19) . . ? O7 Dy3 C25 101.5(3) . . ? O8 Dy3 Dy2 113.24(17) . . ? O8 Dy3 Dy4 70.50(19) . . ? O8 Dy3 P4 171.03(16) . . ? O8 Dy3 O1P3 89.10(19) . . ? O8 Dy3 O1P4 149.9(2) . . ? O8 Dy3 O2OH 79.0(2) . . ? O8 Dy3 O2P4 148.7(2) . . ? O8 Dy3 O7 84.9(2) . . ? O8 Dy3 O10 92.7(2) . . ? O8 Dy3 O11 81.5(2) . . ? O8 Dy3 C25 83.6(2) . . ? O10 Dy3 Dy2 110.1(2) . . ? O10 Dy3 Dy4 90.7(2) . . ? O10 Dy3 P4 96.15(18) . . ? O10 Dy3 O1P4 89.9(2) . . ? O10 Dy3 O2OH 125.9(2) . . ? O10 Dy3 O2P4 102.81(19) . . ? O10 Dy3 O7 77.3(2) . . ? O10 Dy3 O11 53.7(2) . . ? O10 Dy3 C25 26.7(3) . . ? O11 Dy3 Dy2 159.95(14) . . ? O11 Dy3 Dy4 37.62(15) . . ? O11 Dy3 P4 104.91(12) . . ? O11 Dy3 O1P4 122.93(16) . . ? O11 Dy3 C25 27.4(3) . . ? C25 Dy3 Dy2 136.6(3) . . ? C25 Dy3 Dy4 64.0(3) . . ? C25 Dy3 P4 105.02(19) . . ? Dy3 Dy4 Dy7 59.413(10) . . ? P6 Dy4 Dy3 107.42(5) . . ? P6 Dy4 Dy7 62.27(4) . . ? O1P5 Dy4 Dy3 113.88(15) . . ? O1P5 Dy4 Dy7 72.20(13) . . ? O1P5 Dy4 P6 83.65(14) . . ? O1P5 Dy4 O1P6 85.6(2) . . ? O1P5 Dy4 O2OH 79.69(19) . . ? O1P5 Dy4 O3P6 86.96(17) . . ? O1P5 Dy4 O9 92.7(2) . . ? O1P5 Dy4 O11 152.81(19) . . ? O1P5 Dy4 O12 127.8(3) . . ? O1P5 Dy4 O13 74.1(2) . . ? O1P5 Dy4 C30 100.6(3) . . ? O1P6 Dy4 Dy3 133.62(15) . . ? O1P6 Dy4 Dy7 91.36(13) . . ? O1P6 Dy4 P6 29.91(14) . . ? O1P6 Dy4 O2OH 126.83(17) . . ? O1P6 Dy4 O3P6 60.50(17) . . ? O1P6 Dy4 O11 109.9(2) . . ? O1P6 Dy4 O12 80.5(2) . . ? O1P6 Dy4 O13 77.5(2) . . ? O1P6 Dy4 C30 77.3(3) . . ? O2OH Dy4 Dy3 34.98(13) . . ? O2OH Dy4 Dy7 35.50(11) . . ? O2OH Dy4 P6 97.37(11) . . ? O2OH Dy4 O3P6 67.89(15) . . ? O2OH Dy4 O11 73.14(17) . . ? O2OH Dy4 O13 142.6(2) . . ? O2OH Dy4 C30 155.6(3) . . ? O3P6 Dy4 Dy3 78.17(12) . . ? O3P6 Dy4 Dy7 34.87(10) . . ? O3P6 Dy4 P6 30.70(12) . . ? O3P6 Dy4 C30 136.5(2) . . ? O9 Dy4 Dy3 68.07(19) . . ? O9 Dy4 Dy7 110.37(16) . . ? O9 Dy4 P6 172.48(16) . . ? O9 Dy4 O1P6 156.6(2) . . ? O9 Dy4 O2OH 75.48(19) . . ? O9 Dy4 O3P6 142.8(2) . . ? O9 Dy4 O11 81.7(2) . . ? O9 Dy4 O12 82.2(2) . . ? O9 Dy4 O13 79.5(3) . . ? O9 Dy4 C30 80.1(3) . . ? O11 Dy4 Dy3 39.48(12) . . ? O11 Dy4 Dy7 84.82(12) . . ? O11 Dy4 P6 98.62(13) . . ? O11 Dy4 O3P6 82.00(17) . . ? O11 Dy4 O13 130.0(2) . . ? O11 Dy4 C30 104.5(3) . . ? O12 Dy4 Dy3 111.9(2) . . ? O12 Dy4 Dy7 157.1(2) . . ? O12 Dy4 P6 105.23(18) . . ? O12 Dy4 O2OH 145.6(2) . . ? O12 Dy4 O3P6 126.2(2) . . ? O12 Dy4 O11 78.0(2) . . ? O12 Dy4 O13 53.8(3) . . ? O12 Dy4 C30 27.2(3) . . ? O13 Dy4 Dy3 146.67(17) . . ? O13 Dy4 Dy7 145.18(17) . . ? O13 Dy4 P6 105.60(18) . . ? O13 Dy4 O3P6 135.1(2) . . ? O13 Dy4 C30 26.6(3) . . ? C30 Dy4 Dy3 133.2(3) . . ? C30 Dy4 Dy7 167.1(3) . . ? C30 Dy4 P6 107.0(2) . . ? P2 Dy5 Dy6 61.53(4) . . ? O2P1 Dy5 Dy6 75.14(11) . . ? O2P1 Dy5 P2 85.18(12) . . ? O2P1 Dy5 O2P2 85.96(17) . . ? O2P1 Dy5 O3P2 87.52(15) . . ? O2P1 Dy5 O14 79.32(17) . . ? O2P1 Dy5 O15 92.71(18) . . ? O2P1 Dy5 O16 156.85(19) . . ? O2P1 Dy5 O17 148.96(17) . . ? O2P1 Dy5 O18 75.65(16) . . ? O2P1 Dy5 C35 86.6(2) . . ? O2P1 Dy5 C40 174.7(2) . . ? O2P2 Dy5 Dy6 90.62(12) . . ? O2P2 Dy5 P2 29.84(13) . . ? O2P2 Dy5 O3P2 60.28(17) . . ? O2P2 Dy5 O14 77.69(18) . . ? O2P2 Dy5 O16 82.25(19) . . ? O2P2 Dy5 O17 112.31(18) . . ? O2P2 Dy5 O18 128.98(16) . . ? O2P2 Dy5 C35 104.6(2) . . ? O2P2 Dy5 C40 99.2(2) . . ? O3P2 Dy5 Dy6 33.29(11) . . ? O3P2 Dy5 P2 30.48(12) . . ? O3P2 Dy5 C35 164.1(2) . . ? O3P2 Dy5 C40 94.01(19) . . ? O14 Dy5 Dy6 152.58(12) . . ? O14 Dy5 P2 106.82(13) . . ? O14 Dy5 O3P2 136.74(17) . . ? O14 Dy5 C35 27.4(2) . . ? O14 Dy5 C40 102.8(2) . . ? O15 Dy5 Dy6 135.70(14) . . ? O15 Dy5 P2 161.35(15) . . ? O15 Dy5 O2P2 131.58(19) . . ? O15 Dy5 O3P2 168.13(18) . . ? O15 Dy5 O14 54.69(18) . . ? O15 Dy5 O16 80.55(19) . . ? O15 Dy5 O17 92.86(19) . . ? O15 Dy5 O18 96.97(17) . . ? O15 Dy5 C35 27.3(2) . . ? O15 Dy5 C40 84.8(2) . . ? O16 Dy5 Dy6 124.64(14) . . ? O16 Dy5 P2 94.16(14) . . ? O16 Dy5 O3P2 103.58(17) . . ? O16 Dy5 O14 78.74(19) . . ? O16 Dy5 O17 54.05(19) . . ? O16 Dy5 C35 77.3(2) . . ? O16 Dy5 C40 27.0(2) . . ? O17 Dy5 Dy6 79.63(12) . . ? O17 Dy5 P2 98.48(13) . . ? O17 Dy5 O3P2 81.04(16) . . ? O17 Dy5 O14 127.72(17) . . ? O17 Dy5 C35 111.1(2) . . ? O17 Dy5 C40 27.1(2) . . ? O18 Dy5 Dy6 38.92(10) . . ? O18 Dy5 P2 100.43(11) . . ? O18 Dy5 O3P2 71.58(14) . . ? O18 Dy5 O14 140.97(16) . . ? O18 Dy5 O16 126.96(18) . . ? O18 Dy5 O17 73.38(16) . . ? O18 Dy5 C35 120.9(2) . . ? O18 Dy5 C40 100.0(2) . . ? C35 Dy5 Dy6 155.39(16) . . ? C35 Dy5 P2 134.11(19) . . ? C35 Dy5 C40 93.2(2) . . ? C40 Dy5 Dy6 103.49(18) . . ? C40 Dy5 P2 98.70(16) . . ? Dy1 Dy6 Dy5 84.442(11) . . ? Dy2 Dy6 Dy1 59.568(10) . . ? Dy2 Dy6 Dy5 143.847(13) . . ? O1H2 Dy6 Dy1 143.05(14) . . ? O1H2 Dy6 Dy2 137.04(12) . . ? O1H2 Dy6 Dy5 74.31(13) . . ? O1H2 Dy6 O18 71.08(15) . . ? O1H2 Dy6 O19 73.82(17) . . ? O1H2 Dy6 C45 68.89(17) . . ? O1OH Dy6 Dy1 34.72(11) . . ? O1OH Dy6 Dy2 36.11(12) . . ? O1OH Dy6 Dy5 113.13(12) . . ? O1OH Dy6 O1H2 131.98(15) . . ? O1OH Dy6 O18 142.15(16) . . ? O1OH Dy6 O19 149.36(15) . . ? O1OH Dy6 C45 158.21(16) . . ? O1P1 Dy6 Dy1 36.77(10) . . ? O1P1 Dy6 Dy2 78.42(11) . . ? O1P1 Dy6 Dy5 69.64(11) . . ? O1P1 Dy6 O1H2 143.72(17) . . ? O1P1 Dy6 O1OH 68.80(15) . . ? O1P1 Dy6 O18 77.30(14) . . ? O1P1 Dy6 O19 100.35(16) . . ? O1P1 Dy6 C45 90.22(17) . . ? O3P2 Dy6 Dy1 69.76(12) . . ? O3P2 Dy6 Dy2 121.40(11) . . ? O3P2 Dy6 Dy5 36.30(10) . . ? O3P2 Dy6 O1H2 75.36(18) . . ? O3P2 Dy6 O1OH 85.31(16) . . ? O3P2 Dy6 O1P1 78.07(16) . . ? O3P2 Dy6 O3P3 151.87(17) . . ? O3P2 Dy6 O18 71.36(15) . . ? O3P2 Dy6 O19 121.51(15) . . ? O3P2 Dy6 C45 96.39(18) . . ? O3P3 Dy6 Dy1 82.12(12) . . ? O3P3 Dy6 Dy2 36.77(11) . . ? O3P3 Dy6 Dy5 142.91(10) . . ? O3P3 Dy6 O1H2 132.06(18) . . ? O3P3 Dy6 O1OH 71.20(16) . . ? O3P3 Dy6 O1P1 79.11(16) . . ? O3P3 Dy6 O18 118.93(14) . . ? O3P3 Dy6 O19 78.72(16) . . ? O3P3 Dy6 C45 99.93(17) . . ? O3P4 Dy6 Dy1 108.75(12) . . ? O3P4 Dy6 Dy2 68.34(11) . . ? O3P4 Dy6 Dy5 133.52(11) . . ? O3P4 Dy6 O1H2 69.03(16) . . ? O3P4 Dy6 O1OH 74.76(16) . . ? O3P4 Dy6 O1P1 143.01(15) . . ? O3P4 Dy6 O3P2 105.44(16) . . ? O3P4 Dy6 O3P3 83.56(15) . . ? O3P4 Dy6 O18 139.32(15) . . ? O3P4 Dy6 O19 107.98(17) . . ? O3P4 Dy6 C45 125.04(19) . . ? O18 Dy6 Dy1 107.72(11) . . ? O18 Dy6 Dy2 149.11(9) . . ? O18 Dy6 Dy5 35.70(11) . . ? O18 Dy6 C45 26.37(17) . . ? O19 Dy6 Dy1 135.98(11) . . ? O19 Dy6 Dy2 115.11(11) . . ? O19 Dy6 Dy5 87.55(11) . . ? O19 Dy6 O18 52.04(15) . . ? O19 Dy6 C45 25.75(18) . . ? C45 Dy6 Dy1 126.14(14) . . ? C45 Dy6 Dy2 136.38(13) . . ? C45 Dy6 Dy5 61.80(15) . . ? Dy3 Dy7 Dy4 59.352(11) . . ? Dy3 Dy7 Dy8 145.022(13) . . ? Dy8 Dy7 Dy4 85.671(12) . . ? O2H2 Dy7 Dy3 135.02(12) . . ? O2H2 Dy7 Dy4 144.74(13) . . ? O2H2 Dy7 Dy8 74.06(12) . . ? O2H2 Dy7 O2OH 131.93(16) . . ? O2H2 Dy7 O20 73.35(17) . . ? O2H2 Dy7 O21 70.19(16) . . ? O2H2 Dy7 C50 68.36(18) . . ? O2OH Dy7 Dy3 35.12(14) . . ? O2OH Dy7 Dy4 35.09(12) . . ? O2OH Dy7 Dy8 113.81(14) . . ? O2OH Dy7 O20 149.41(18) . . ? O2OH Dy7 O21 143.68(17) . . ? O2OH Dy7 C50 158.99(17) . . ? O2P3 Dy7 Dy3 66.57(11) . . ? O2P3 Dy7 Dy4 108.07(11) . . ? O2P3 Dy7 Dy8 132.01(12) . . ? O2P3 Dy7 O2H2 68.84(16) . . ? O2P3 Dy7 O2OH 73.62(16) . . ? O2P3 Dy7 O3P6 143.29(16) . . ? O2P3 Dy7 O20 109.14(17) . . ? O2P3 Dy7 O21 138.48(15) . . ? O2P3 Dy7 C50 125.50(19) . . ? O2P4 Dy7 Dy3 37.00(11) . . ? O2P4 Dy7 Dy4 81.82(12) . . ? O2P4 Dy7 Dy8 146.06(11) . . ? O2P4 Dy7 O2H2 130.06(18) . . ? O2P4 Dy7 O2OH 70.40(17) . . ? O2P4 Dy7 O2P3 81.93(16) . . ? O2P4 Dy7 O3P6 79.92(18) . . ? O2P4 Dy7 O20 79.72(17) . . ? O2P4 Dy7 O21 121.18(16) . . ? O2P4 Dy7 C50 101.5(2) . . ? O3P5 Dy7 Dy3 120.39(12) . . ? O3P5 Dy7 Dy4 71.58(12) . . ? O3P5 Dy7 Dy8 37.29(12) . . ? O3P5 Dy7 O2H2 74.92(17) . . ? O3P5 Dy7 O2OH 85.32(18) . . ? O3P5 Dy7 O2P3 102.55(17) . . ? O3P5 Dy7 O2P4 153.15(17) . . ? O3P5 Dy7 O3P6 81.24(18) . . ? O3P5 Dy7 O20 122.09(17) . . ? O3P5 Dy7 O21 72.68(17) . . ? O3P5 Dy7 C50 97.3(2) . . ? O3P6 Dy7 Dy3 79.91(13) . . ? O3P6 Dy7 Dy4 37.80(11) . . ? O3P6 Dy7 Dy8 71.05(13) . . ? O3P6 Dy7 O2H2 144.52(18) . . ? O3P6 Dy7 O2OH 70.30(16) . . ? O3P6 Dy7 O20 98.66(17) . . ? O3P6 Dy7 O21 77.89(16) . . ? O3P6 Dy7 C50 89.42(18) . . ? O20 Dy7 Dy3 116.41(13) . . ? O20 Dy7 Dy4 135.27(12) . . ? O20 Dy7 Dy8 87.49(13) . . ? O20 Dy7 O21 51.40(17) . . ? O20 Dy7 C50 25.6(2) . . ? O21 Dy7 Dy3 151.97(11) . . ? O21 Dy7 Dy4 109.05(11) . . ? O21 Dy7 Dy8 36.23(12) . . ? O21 Dy7 C50 25.91(19) . . ? C50 Dy7 Dy3 138.20(16) . . ? C50 Dy7 Dy4 126.35(15) . . ? C50 Dy7 Dy8 61.93(18) . . ? P5 Dy8 Dy7 61.51(5) . . ? O2P5 Dy8 Dy7 90.58(15) . . ? O2P5 Dy8 P5 29.85(15) . . ? O2P5 Dy8 O3P5 60.57(19) . . ? O2P5 Dy8 O21 129.92(19) . . ? O2P5 Dy8 O22 110.17(19) . . ? O2P5 Dy8 O23 82.8(2) . . ? O2P5 Dy8 O25 82.5(2) . . ? O2P5 Dy8 C55 98.3(2) . . ? O2P5 Dy8 C60 110.1(3) . . ? O2P6 Dy8 Dy7 74.72(14) . . ? O2P6 Dy8 P5 83.28(13) . . ? O2P6 Dy8 O2P5 83.89(19) . . ? O2P6 Dy8 O3P5 87.17(17) . . ? O2P6 Dy8 O21 76.67(18) . . ? O2P6 Dy8 O22 149.9(2) . . ? O2P6 Dy8 O23 156.4(2) . . ? O2P6 Dy8 O24 94.2(2) . . ? O2P6 Dy8 O25 80.3(2) . . ? O2P6 Dy8 C55 176.5(2) . . ? O2P6 Dy8 C60 86.4(2) . . ? O3P5 Dy8 Dy7 33.52(12) . . ? O3P5 Dy8 P5 30.79(12) . . ? O3P5 Dy8 C55 91.5(2) . . ? O3P5 Dy8 C60 169.2(2) . . ? O21 Dy8 Dy7 39.95(11) . . ? O21 Dy8 P5 101.44(12) . . ? O21 Dy8 O3P5 72.65(17) . . ? O21 Dy8 O22 74.03(18) . . ? O21 Dy8 O23 126.55(18) . . ? O21 Dy8 O25 136.7(2) . . ? O21 Dy8 C55 99.8(2) . . ? O21 Dy8 C60 114.1(3) . . ? O22 Dy8 Dy7 78.61(13) . . ? O22 Dy8 P5 96.05(14) . . ? O22 Dy8 O3P5 77.95(17) . . ? O22 Dy8 C55 26.6(2) . . ? O22 Dy8 C60 111.6(2) . . ? O23 Dy8 Dy7 124.73(14) . . ? O23 Dy8 P5 94.54(16) . . ? O23 Dy8 O3P5 102.95(19) . . ? O23 Dy8 O22 53.61(18) . . ? O23 Dy8 C55 27.1(2) . . ? O23 Dy8 C60 80.0(3) . . ? O24 Dy8 Dy7 130.12(17) . . ? O24 Dy8 P5 167.02(16) . . ? O24 Dy8 O2P5 137.3(2) . . ? O24 Dy8 O3P5 162.1(2) . . ? O24 Dy8 O21 90.3(2) . . ? O24 Dy8 O22 92.5(2) . . ? O24 Dy8 O23 82.7(2) . . ? O24 Dy8 O25 55.4(2) . . ? O24 Dy8 C55 86.1(2) . . ? O24 Dy8 C60 27.6(2) . . ? O25 Dy8 Dy7 154.68(16) . . ? O25 Dy8 P5 111.68(15) . . ? O25 Dy8 O3P5 142.09(19) . . ? O25 Dy8 O22 126.6(2) . . ? O25 Dy8 O23 78.7(2) . . ? O25 Dy8 C55 102.6(2) . . ? O25 Dy8 C60 27.8(2) . . ? C55 Dy8 Dy7 102.44(19) . . ? C55 Dy8 P5 97.24(18) . . ? C60 Dy8 Dy7 150.5(2) . . ? C60 Dy8 P5 139.4(2) . . ? C60 Dy8 C55 95.4(3) . . ? O1P1 P1 Dy1 53.15(18) . . ? O1P1 P1 C1P1 107.7(3) . . ? O2P1 P1 Dy1 125.4(2) . . ? O2P1 P1 O1P1 113.4(3) . . ? O2P1 P1 O3P1 112.0(3) . . ? O2P1 P1 C1P1 108.4(3) . . ? O3P1 P1 Dy1 51.49(19) . . ? O3P1 P1 O1P1 104.5(3) . . ? O3P1 P1 C1P1 110.8(3) . . ? C1P1 P1 Dy1 126.2(2) . . ? O1P2 P2 Dy5 127.1(2) . . ? O1P2 P2 O2P2 113.6(3) . . ? O1P2 P2 O3P2 112.2(3) . . ? O1P2 P2 C1P2 108.6(3) . . ? O2P2 P2 Dy5 50.0(2) . . ? O2P2 P2 O3P2 104.3(3) . . ? O2P2 P2 C1P2 110.0(3) . . ? O3P2 P2 Dy5 54.35(17) . . ? O3P2 P2 C1P2 108.0(4) . . ? C1P2 P2 Dy5 124.3(3) . . ? O1P3 P3 Dy2 51.5(2) . . ? O1P3 P3 O3P3 102.3(3) . . ? O1P3 P3 C1P3 106.9(3) . . ? O2P3 P3 Dy2 131.4(2) . . ? O2P3 P3 O1P3 113.3(3) . . ? O2P3 P3 O3P3 113.6(3) . . ? O2P3 P3 C1P3 110.5(3) . . ? O3P3 P3 Dy2 50.87(17) . . ? O3P3 P3 C1P3 109.8(3) . . ? C1P3 P3 Dy2 118.0(3) . . ? O1P4 P4 Dy3 52.8(2) . . ? O1P4 P4 O2P4 102.9(3) . . ? O1P4 P4 C1P4 108.2(3) . . ? O2P4 P4 Dy3 50.15(17) . . ? O2P4 P4 C1P4 109.4(3) . . ? O3P4 P4 Dy3 131.10(19) . . ? O3P4 P4 O1P4 112.6(3) . . ? O3P4 P4 O2P4 113.2(3) . . ? O3P4 P4 C1P4 110.3(3) . . ? C1P4 P4 Dy3 118.6(3) . . ? O1P5 P5 Dy8 126.0(2) . . ? O1P5 P5 O2P5 113.8(3) . . ? O1P5 P5 O3P5 111.9(3) . . ? O1P5 P5 C1P5 108.0(4) . . ? O2P5 P5 Dy8 49.4(2) . . ? O2P5 P5 O3P5 104.5(3) . . ? O2P5 P5 C1P5 109.7(4) . . ? O3P5 P5 Dy8 55.3(2) . . ? O3P5 P5 C1P5 108.8(4) . . ? C1P5 P5 Dy8 125.9(3) . . ? O1P6 P6 Dy4 48.9(2) . . ? O1P6 P6 O3P6 104.8(3) . . ? O1P6 P6 C1P6 108.2(4) . . ? O2P6 P6 Dy4 125.3(2) . . ? O2P6 P6 O1P6 112.8(4) . . ? O2P6 P6 O3P6 113.2(3) . . ? O2P6 P6 C1P6 108.9(4) . . ? O3P6 P6 Dy4 56.13(18) . . ? O3P6 P6 C1P6 108.7(4) . . ? C1P6 P6 Dy4 125.6(3) . . ? C1 O1 Dy1 133.4(7) . . ? Dy1 O1OH Dy2 108.83(17) . . ? Dy1 O1OH Dy6 109.44(17) . . ? Dy2 O1OH Dy6 107.4(2) . . ? Dy6 O1P1 Dy1 107.62(16) . . ? P1 O1P1 Dy1 96.3(2) . . ? P1 O1P1 Dy6 140.8(3) . . ? P2 O1P2 Dy1 136.4(3) . . ? Dy3 O1P3 Dy2 99.81(18) . . ? P3 O1P3 Dy2 99.0(3) . . ? P3 O1P3 Dy3 128.6(3) . . ? Dy2 O1P4 Dy3 98.03(17) . . ? P4 O1P4 Dy2 131.4(3) . . ? P4 O1P4 Dy3 98.0(3) . . ? P5 O1P5 Dy4 139.5(3) . . ? P6 O1P6 Dy4 101.1(3) . . ? C5 O2 Dy1 99.5(5) . . ? Dy3 O2OH Dy4 109.08(18) . . ? Dy3 O2OH Dy7 108.4(2) . . ? Dy4 O2OH Dy7 109.41(19) . . ? P1 O2P1 Dy5 137.5(3) . . ? P2 O2P2 Dy5 100.2(3) . . ? P3 O2P3 Dy7 148.8(3) . . ? Dy7 O2P4 Dy3 107.97(19) . . ? P4 O2P4 Dy3 100.7(2) . . ? P4 O2P4 Dy7 132.8(3) . . ? P5 O2P5 Dy8 100.7(3) . . ? P6 O2P6 Dy8 139.0(3) . . ? Dy2 O3 Dy1 101.35(17) . . ? C5 O3 Dy1 87.4(6) . . ? C5 O3 Dy2 156.3(5) . . ? P1 O3P1 Dy1 98.3(3) . . ? Dy6 O3P2 Dy5 110.41(17) . . ? P2 O3P2 Dy5 95.2(2) . . ? P2 O3P2 Dy6 141.7(3) . . ? Dy6 O3P3 Dy2 108.35(18) . . ? P3 O3P3 Dy2 99.6(2) . . ? P3 O3P3 Dy6 132.5(3) . . ? P4 O3P4 Dy6 147.2(3) . . ? Dy7 O3P5 Dy8 109.19(19) . . ? P5 O3P5 Dy7 140.8(3) . . ? P5 O3P5 Dy8 93.9(3) . . ? Dy7 O3P6 Dy4 107.33(17) . . ? P6 O3P6 Dy4 93.2(2) . . ? P6 O3P6 Dy7 140.1(3) . . ? C10 O4 Dy1 137.7(6) . . ? C10 O5 Dy2 139.1(5) . . ? C15 O6 Dy2 98.8(5) . . ? Dy3 O7 Dy2 94.11(17) . . ? C15 O7 Dy2 87.3(5) . . ? C15 O7 Dy3 144.8(7) . . ? C20 O8 Dy3 135.3(6) . . ? C20 O9 Dy4 138.9(7) . . ? C25 O10 Dy3 97.4(6) . . ? Dy4 O11 Dy3 102.91(19) . . ? C25 O11 Dy3 87.9(6) . . ? C25 O11 Dy4 158.6(6) . . ? C30 O12 Dy4 95.7(6) . . ? C30 O13 Dy4 91.3(7) . . ? C35 O14 Dy5 90.5(5) . . ? C35 O15 Dy5 94.9(4) . . ? C40 O16 Dy5 93.3(5) . . ? C40 O17 Dy5 91.8(5) . . ? Dy5 O18 Dy6 105.38(16) . . ? C45 O18 Dy5 160.4(4) . . ? C45 O18 Dy6 91.4(3) . . ? C45 O19 Dy6 97.6(4) . . ? C50 O20 Dy7 97.9(5) . . ? Dy8 O21 Dy7 103.82(18) . . ? C50 O21 Dy7 91.9(4) . . ? C50 O21 Dy8 161.9(5) . . ? C55 O22 Dy8 93.2(5) . . ? C55 O23 Dy8 92.8(5) . . ? C60 O24 Dy8 93.2(5) . . ? C60 O25 Dy8 90.1(5) . . ? O1 C1 C2 111.2(11) . . ? C2N1 C1N1 N1 104.4(15) . . ? C2N1 C1N1 C3N1 119.4(16) . . ? C3N1 C1N1 N1 97.6(16) . . ? N2 C1N2 C3N2 102.1(13) . . ? C2N2 C1N2 N2 101.2(14) . . ? C2N2 C1N2 C3N2 113.6(17) . . ? C2P1 C1P1 P1 109.6(5) . . ? C2P1 C1P1 C4P1 110.6(6) . . ? C3P1 C1P1 P1 108.9(5) . . ? C3P1 C1P1 C2P1 110.1(7) . . ? C3P1 C1P1 C4P1 109.6(7) . . ? C4P1 C1P1 P1 108.0(6) . . ? C2P2 C1P2 P2 108.2(6) . . ? C2P2 C1P2 C3P2 109.2(8) . . ? C2P2 C1P2 C4P2 110.0(7) . . ? C3P2 C1P2 P2 109.6(5) . . ? C3P2 C1P2 C4P2 111.5(8) . . ? C4P2 C1P2 P2 108.2(6) . . ? C2P3 C1P3 P3 108.2(5) . . ? C2P3 C1P3 C4P3 108.2(7) . . ? C3P3 C1P3 P3 110.4(5) . . ? C3P3 C1P3 C2P3 111.3(7) . . ? C3P3 C1P3 C4P3 109.8(7) . . ? C4P3 C1P3 P3 108.9(6) . . ? C2P4 C1P4 P4 109.6(6) . . ? C2P4 C1P4 C3P4 108.9(7) . . ? C2P4 C1P4 C4P4 108.3(7) . . ? C3P4 C1P4 P4 108.5(5) . . ? C3P4 C1P4 C4P4 112.5(8) . . ? C4P4 C1P4 P4 109.0(5) . . ? C2P5 C1P5 P5 109.6(7) . . ? C2P5 C1P5 C3P5 109.6(9) . . ? C2P5 C1P5 C4P5 109.9(8) . . ? C3P5 C1P5 P5 109.8(6) . . ? C4P5 C1P5 P5 108.9(7) . . ? C4P5 C1P5 C3P5 108.9(8) . . ? C2P6 C1P6 P6 109.1(6) . . ? C2P6 C1P6 C3P6 110.2(8) . . ? C2P6 C1P6 C4P6 110.7(9) . . ? C3P6 C1P6 P6 107.8(7) . . ? C4P6 C1P6 P6 109.6(6) . . ? C4P6 C1P6 C3P6 109.5(8) . . ? C1 C2 C3 106.0(13) . . ? C4 C2 C1 112.1(15) . . ? C4 C2 C3 103.7(14) . . ? O2 C5 Dy1 54.8(5) . . ? O2 C5 O3 120.6(8) . . ? O2 C5 C6 118.0(9) . . ? O3 C5 Dy1 66.1(5) . . ? O3 C5 C6 121.3(10) . . ? C6 C5 Dy1 168.6(8) . . ? C5 C6 C9 108.6(9) . . ? C7 C6 C5 108.0(8) . . ? C7 C6 C8 110.5(10) . . ? C7 C6 C9 109.1(9) . . ? C8 C6 C5 111.1(9) . . ? C8 C6 C9 109.4(9) . . ? O4 C10 C11 117.3(10) . . ? O5 C10 O4 124.1(8) . . ? O5 C10 C11 118.6(9) . . ? C10 C11 C14 111.1(10) . . ? C12 C11 C10 109.0(11) . . ? C12 C11 C14 108.1(13) . . ? C13 C11 C10 109.0(10) . . ? C13 C11 C12 115.3(13) . . ? C13 C11 C14 104.3(13) . . ? O6 C15 Dy2 55.3(4) . . ? O6 C15 O7 120.7(8) . . ? O6 C15 C16 118.8(8) . . ? O7 C15 Dy2 66.2(5) . . ? O7 C15 C16 120.2(9) . . ? C16 C15 Dy2 165.0(9) . . ? C17 C16 C15 110.2(9) . . ? C17 C16 C19 114.3(10) . . ? C18 C16 C15 104.9(10) . . ? C18 C16 C17 109.9(11) . . ? C18 C16 C19 106.9(10) . . ? C19 C16 C15 110.1(9) . . ? O8 C20 O9 126.7(9) . . ? O8 C20 C21 125.1(12) . . ? O9 C20 C21 108.0(13) . . ? C20 C21 C24 101.1(16) . . ? C22 C21 C20 112.1(12) . . ? C22 C21 C23 117(2) . . ? C22 C21 C24 115.9(15) . . ? C23 C21 C20 107.3(11) . . ? C23 C21 C24 102.0(13) . . ? O10 C25 Dy3 55.9(5) . . ? O10 C25 O11 119.3(8) . . ? O10 C25 C26 117.7(10) . . ? O11 C25 Dy3 64.7(4) . . ? O11 C25 C26 122.9(11) . . ? C26 C25 Dy3 164.6(6) . . ? C25 C26 C27 105.3(9) . . ? C28 C26 C25 111.4(11) . . ? C28 C26 C27 106.8(11) . . ? C28 C26 C29 111.6(11) . . ? C29 C26 C25 111.7(9) . . ? C29 C26 C27 109.7(11) . . ? O12 C30 Dy4 57.1(4) . . ? O12 C30 C31 118.9(10) . . ? O13 C30 Dy4 62.1(5) . . ? O13 C30 O12 119.2(8) . . ? O13 C30 C31 121.9(12) . . ? C31 C30 Dy4 175.9(9) . . ? C30 C31 C34 104.1(9) . . ? C32 C31 C30 112.3(11) . . ? C32 C31 C34 92.3(12) . . ? C33 C31 C30 116.3(10) . . ? C33 C31 C32 123.1(11) . . ? C33 C31 C34 102.6(12) . . ? O14 C35 Dy5 62.1(4) . . ? O14 C35 C36 121.1(9) . . ? O15 C35 Dy5 57.8(4) . . ? O15 C35 O14 119.8(7) . . ? O15 C35 C36 119.1(8) . . ? C36 C35 Dy5 173.6(6) . . ? C35 C36 C37 104.7(9) . . ? C38 C36 C35 108.5(9) . . ? C38 C36 C37 113.5(13) . . ? C38 C36 C39 111.1(11) . . ? C39 C36 C35 112.5(9) . . ? C39 C36 C37 106.4(10) . . ? O16 C40 Dy5 59.6(4) . . ? O16 C40 O17 120.4(7) . . ? O16 C40 C41 118.4(8) . . ? O17 C40 Dy5 61.1(4) . . ? O17 C40 C41 121.0(8) . . ? C41 C40 Dy5 170.3(6) . . ? C40 C41 C43 104.3(8) . . ? C40 C41 C44 107.4(9) . . ? C42 C41 C40 110.7(8) . . ? C42 C41 C43 113.7(12) . . ? C42 C41 C44 109.4(10) . . ? C43 C41 C44 111.1(10) . . ? O18 C45 Dy6 62.2(3) . . ? O18 C45 C46 120.4(6) . . ? O19 C45 Dy6 56.6(3) . . ? O19 C45 O18 118.6(6) . . ? O19 C45 C46 120.9(7) . . ? C46 C45 Dy6 171.3(4) . . ? C45 C46 C48 106.8(6) . . ? C45 C46 C49 110.9(6) . . ? C47 C46 C45 109.4(6) . . ? C47 C46 C48 109.9(6) . . ? C47 C46 C49 110.7(6) . . ? C49 C46 C48 109.0(6) . . ? O20 C50 Dy7 56.5(3) . . ? O20 C50 O21 118.5(6) . . ? O20 C50 C51 119.6(8) . . ? O21 C50 Dy7 62.2(3) . . ? O21 C50 C51 121.9(7) . . ? C51 C50 Dy7 171.6(5) . . ? C50 C51 C53 110.1(7) . . ? C50 C51 C54 111.5(7) . . ? C52 C51 C50 106.8(6) . . ? C52 C51 C53 110.9(8) . . ? C52 C51 C54 111.2(8) . . ? C54 C51 C53 106.5(7) . . ? O22 C55 Dy8 60.2(4) . . ? O22 C55 O23 120.1(8) . . ? O22 C55 C56 120.4(8) . . ? O23 C55 Dy8 60.1(4) . . ? O23 C55 C56 119.5(9) . . ? C56 C55 Dy8 174.9(7) . . ? C55 C56 C57 109.5(10) . . ? C55 C56 C58 114.3(10) . . ? C58 C56 C57 107.3(11) . . ? C59 C56 C55 108.0(10) . . ? C59 C56 C57 107.3(11) . . ? C59 C56 C58 110.2(12) . . ? O24 C60 Dy8 59.2(4) . . ? O24 C60 O25 121.3(8) . . ? O24 C60 C61 119.3(9) . . ? O25 C60 Dy8 62.2(5) . . ? O25 C60 C61 119.3(9) . . ? C61 C60 Dy8 178.4(8) . . ? C60 C61 C62 108.7(9) . . ? C63 C61 C60 113.2(10) . . ? C63 C61 C62 106.3(12) . . ? C63 C61 C64 114.5(12) . . ? C64 C61 C60 109.3(11) . . ? C64 C61 C62 104.3(11) . . ? _database_code_depnum_ccdc_archive 'CCDC 953481'