data_shelx # start Validation Reply Form _vrf_PLAT308_shelx ; PROBLEM: Single Bonded Metal Atom in Structure (Unusual) U1 Check RESPONSE: The U atom is not actually single bonded in structure. It is actually bonded to 3 Cp rings and 1 THF oxygen atom. ; _vrf_PLAT971_shelx ; PROBLEM: Check Calcd Resid. Dens. 0.68A From U1 2.75 eA-3 RESPONSE: Possible minor unresolved twinning. ; _vrf_PLAT973_shelx ; PROBLEM: Check Calcd Positive Resid. Density on Re1 1.87 eA-3 RESPONSE: Possible minor unresolved twinning. ; # end Validation Reply Form _audit_creation_method 'SHELXL-2014/7' _shelx_SHELXL_version_number '2014/7' _chemical_name_systematic ? _chemical_name_common 1THF _chemical_melting_point ? _chemical_formula_moiety '(C106 H146 N6 O Re3 U), (C6 H14)' _chemical_formula_sum 'C112 H160 N6 O Re3 U' _chemical_formula_weight 2403.08 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' 'Re' 'Re' -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'U' 'U' -9.6767 9.6646 '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' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.1634(4) _cell_length_b 16.7458(5) _cell_length_c 25.5150(8) _cell_angle_alpha 98.327(2) _cell_angle_beta 90.663(2) _cell_angle_gamma 109.6710(10) _cell_volume 5229.3(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9275 _cell_measurement_theta_min 2.43 _cell_measurement_theta_max 28.32 _exptl_crystal_description Block _exptl_crystal_colour red _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.526 _exptl_crystal_F_000 2398 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.280 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.120 _exptl_absorpt_coefficient_mu 5.054 _shelx_estimated_absorpt_T_min 0.332 _shelx_estimated_absorpt_T_max 0.582 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3613 _exptl_absorpt_correction_T_max 0.4920 _exptl_absorpt_process_details SADABS _exptl_absorpt_special_details ? _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'microfocus sealed tube' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_reflns_number 100568 _diffrn_reflns_av_unetI/netI 0.0437 _diffrn_reflns_av_R_equivalents 0.0435 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.308 _diffrn_reflns_theta_max 28.458 _diffrn_reflns_theta_full 25.000 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 26080 _reflns_number_gt 21020 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _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. ; _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution SHELXT-2014 _computing_structure_refinement SHELXL-2014 _computing_molecular_graphics ORTEP-32 _computing_publication_material WinGX _refine_special_details ? _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+14.5907P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary iterative _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 26080 _refine_ls_number_parameters 1147 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0513 _refine_ls_R_factor_gt 0.0345 _refine_ls_wR_factor_ref 0.0930 _refine_ls_wR_factor_gt 0.0833 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.050 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.8706(4) 0.5110(3) 0.7655(2) 0.0191(10) Uani 1 1 d . . . . . H1 H 0.9402 0.5167 0.7797 0.023 Uiso 1 1 calc R U . . . C2 C 0.7734(4) 0.5019(3) 0.79497(18) 0.0156(9) Uani 1 1 d . . . . . H2 H 0.7706 0.5092 0.8325 0.019 Uiso 1 1 calc R U . . . C3 C 0.6823(4) 0.4798(3) 0.7565(2) 0.0200(10) Uani 1 1 d . . . . . H3 H 0.6081 0.4618 0.7638 0.024 Uiso 1 1 calc R U . . . C4 C 0.7247(4) 0.4900(3) 0.70519(19) 0.0178(9) Uani 1 1 d . . . . . H4 H 0.6838 0.4848 0.6732 0.021 Uiso 1 1 calc R U . . . C5 C 0.8402(4) 0.5096(3) 0.7108(2) 0.0201(10) Uani 1 1 d . . . . . H5 H 0.8882 0.5198 0.6830 0.024 Uiso 1 1 calc R U . . . C6 C 0.7124(4) 0.2274(3) 0.80930(19) 0.0179(9) Uani 1 1 d . . . . . H6 H 0.7672 0.2038 0.8148 0.021 Uiso 1 1 calc R U . . . C7 C 0.7089(4) 0.3097(3) 0.83573(18) 0.0169(9) Uani 1 1 d . . . . . H7 H 0.7633 0.3515 0.8596 0.020 Uiso 1 1 calc R U . . . C8 C 0.6061(4) 0.3155(3) 0.81842(19) 0.0178(10) Uani 1 1 d . . . . . H8 H 0.5761 0.3574 0.8333 0.021 Uiso 1 1 calc R U . . . C9 C 0.5565(4) 0.2458(3) 0.77415(19) 0.0199(10) Uani 1 1 d . . . . . H9 H 0.4967 0.2401 0.7510 0.024 Uiso 1 1 calc R U . . . C10 C 0.6159(4) 0.1879(3) 0.77268(18) 0.0187(10) Uani 1 1 d . . . . . H10 H 0.5959 0.1328 0.7514 0.022 Uiso 1 1 calc R U . . . C11 C 0.8233(5) 0.2427(3) 0.66206(19) 0.0257(12) Uani 1 1 d . . . . . H11 H 0.8779 0.2270 0.6780 0.031 Uiso 1 1 calc R U . . . C12 C 0.8387(4) 0.3194(3) 0.6390(2) 0.0250(11) Uani 1 1 d . . . . . H12 H 0.9062 0.3596 0.6326 0.030 Uiso 1 1 calc R U . . . C13 C 0.7323(5) 0.3244(3) 0.62708(19) 0.0262(12) Uani 1 1 d . . . . . H13 H 0.7186 0.3701 0.6137 0.031 Uiso 1 1 calc R U . . . C14 C 0.6530(4) 0.2484(4) 0.6393(2) 0.0296(12) Uani 1 1 d . . . . . H14 H 0.5769 0.2358 0.6367 0.036 Uiso 1 1 calc R U . . . C15 C 0.7078(5) 0.1940(3) 0.6562(2) 0.0278(12) Uani 1 1 d . . . . . H15 H 0.6745 0.1366 0.6624 0.033 Uiso 1 1 calc R U . . . C16 C 0.9361(4) 0.8029(3) 0.78106(19) 0.0180(9) Uani 1 1 d . . . . . C17 C 0.8444(4) 0.8262(3) 0.7809(2) 0.0216(10) Uani 1 1 d . . . . . H17 H 0.8560 0.8858 0.7900 0.026 Uiso 1 1 calc R U . . . C18 C 0.7379(4) 0.7728(3) 0.7691(2) 0.0216(10) Uani 1 1 d . . . . . C19 C 1.0444(4) 0.8732(3) 0.7944(2) 0.0233(11) Uani 1 1 d . . . . . H19A H 1.0747 0.8687 0.8287 0.035 Uiso 1 1 calc R U . . . H19B H 1.0354 0.9293 0.7964 0.035 Uiso 1 1 calc R U . . . H19C H 1.0937 0.8673 0.7667 0.035 Uiso 1 1 calc R U . . . C20 C 0.6535(4) 0.8152(3) 0.7700(3) 0.0307(13) Uani 1 1 d . . . . . H20A H 0.5856 0.7739 0.7526 0.046 Uiso 1 1 calc R U . . . H20B H 0.6780 0.8646 0.7511 0.046 Uiso 1 1 calc R U . . . H20C H 0.6421 0.8346 0.8068 0.046 Uiso 1 1 calc R U . . . C21 C 1.0323(4) 0.7048(3) 0.76588(19) 0.0163(9) Uani 1 1 d . . . . . C22 C 1.0879(4) 0.6980(3) 0.8114(2) 0.0193(10) Uani 1 1 d . . . . . C23 C 1.1829(4) 0.6785(3) 0.8047(2) 0.0247(11) Uani 1 1 d . . . . . H23 H 1.2218 0.6731 0.8348 0.030 Uiso 1 1 calc R U . . . C24 C 1.2208(4) 0.6670(4) 0.7550(2) 0.0299(12) Uani 1 1 d . . . . . H24 H 1.2849 0.6532 0.7510 0.036 Uiso 1 1 calc R U . . . C25 C 1.1654(4) 0.6754(3) 0.7110(2) 0.0270(12) Uani 1 1 d . . . . . H25 H 1.1934 0.6684 0.6772 0.032 Uiso 1 1 calc R U . . . C26 C 1.0705(4) 0.6938(3) 0.7146(2) 0.0203(10) Uani 1 1 d . . . . . C27 C 1.0496(4) 0.7119(3) 0.86695(19) 0.0217(10) Uani 1 1 d . . . . . H27 H 0.9917 0.7379 0.8648 0.026 Uiso 1 1 calc R U . . . C28 C 1.1408(5) 0.7740(3) 0.9066(2) 0.0281(12) Uani 1 1 d . . . . . H28A H 1.1943 0.7469 0.9128 0.042 Uiso 1 1 calc R U . . . H28B H 1.1105 0.7877 0.9402 0.042 Uiso 1 1 calc R U . . . H28C H 1.1757 0.8269 0.8920 0.042 Uiso 1 1 calc R U . . . C29 C 1.0012(5) 0.6277(3) 0.8888(2) 0.0305(12) Uani 1 1 d . . . . . H29A H 0.9362 0.5909 0.8668 0.046 Uiso 1 1 calc R U . . . H29B H 0.9820 0.6398 0.9253 0.046 Uiso 1 1 calc R U . . . H29C H 1.0543 0.5983 0.8882 0.046 Uiso 1 1 calc R U . . . C30 C 1.0100(4) 0.7008(3) 0.66566(19) 0.0226(10) Uani 1 1 d . . . . . H30 H 0.9313 0.6802 0.6720 0.027 Uiso 1 1 calc R U . . . C31 C 1.0407(6) 0.7942(4) 0.6555(2) 0.0387(14) Uani 1 1 d . . . . . H31A H 1.0167 0.8278 0.6843 0.058 Uiso 1 1 calc R U . . . H31B H 1.0055 0.7952 0.6216 0.058 Uiso 1 1 calc R U . . . H31C H 1.1193 0.8191 0.6541 0.058 Uiso 1 1 calc R U . . . C32 C 1.0254(5) 0.6458(4) 0.6152(2) 0.0317(13) Uani 1 1 d . . . . . H32A H 1.0970 0.6732 0.6026 0.048 Uiso 1 1 calc R U . . . H32B H 0.9696 0.6401 0.5877 0.048 Uiso 1 1 calc R U . . . H32C H 1.0194 0.5887 0.6228 0.048 Uiso 1 1 calc R U . . . C33 C 0.5963(4) 0.6373(3) 0.7426(2) 0.0183(10) Uani 1 1 d . . . . . C34 C 0.5626(4) 0.6164(3) 0.6881(2) 0.0233(11) Uani 1 1 d . . . . . C35 C 0.4590(4) 0.5603(4) 0.6737(2) 0.0297(12) Uani 1 1 d . . . . . H35 H 0.4354 0.5449 0.6371 0.036 Uiso 1 1 calc R U . . . C36 C 0.3880(4) 0.5256(4) 0.7111(2) 0.0320(13) Uani 1 1 d . . . . . H36 H 0.3174 0.4866 0.7000 0.038 Uiso 1 1 calc R U . . . C37 C 0.4206(4) 0.5478(4) 0.7639(2) 0.0305(12) Uani 1 1 d . . . . . H37 H 0.3720 0.5239 0.7894 0.037 Uiso 1 1 calc R U . . . C38 C 0.5252(4) 0.6055(3) 0.7811(2) 0.0222(10) Uani 1 1 d . . . . . C39 C 0.6345(5) 0.6567(5) 0.6464(2) 0.0442(17) Uani 1 1 d . . . . . H39 H 0.7097 0.6860 0.6629 0.053 Uiso 1 1 calc R U . . . C40 C 0.5963(9) 0.7237(5) 0.6252(3) 0.081(3) Uani 1 1 d . . . . . H40A H 0.5238 0.6955 0.6077 0.122 Uiso 1 1 calc R U . . . H40B H 0.6464 0.7509 0.5997 0.122 Uiso 1 1 calc R U . . . H40C H 0.5943 0.7674 0.6548 0.122 Uiso 1 1 calc R U . . . C41 C 0.6375(8) 0.5906(6) 0.5989(3) 0.068(3) Uani 1 1 d . . . . . H41A H 0.6559 0.5443 0.6114 0.103 Uiso 1 1 calc R U . . . H41B H 0.6920 0.6184 0.5753 0.103 Uiso 1 1 calc R U . . . H41C H 0.5664 0.5668 0.5795 0.103 Uiso 1 1 calc R U . . . C42 C 0.5571(4) 0.6320(4) 0.8406(2) 0.0283(12) Uani 1 1 d . . . . . H42 H 0.6346 0.6704 0.8448 0.034 Uiso 1 1 calc R U . . . C43 C 0.4899(6) 0.6834(4) 0.8665(3) 0.0415(15) Uani 1 1 d . . . . . H43A H 0.4137 0.6467 0.8641 0.062 Uiso 1 1 calc R U . . . H43B H 0.4976 0.7326 0.8483 0.062 Uiso 1 1 calc R U . . . H43C H 0.5150 0.7041 0.9040 0.062 Uiso 1 1 calc R U . . . C44 C 0.5474(6) 0.5566(5) 0.8685(2) 0.0472(18) Uani 1 1 d . . . . . H44A H 0.5635 0.5765 0.9067 0.071 Uiso 1 1 calc R U . . . H44B H 0.5988 0.5290 0.8548 0.071 Uiso 1 1 calc R U . . . H44C H 0.4737 0.5151 0.8621 0.071 Uiso 1 1 calc R U . . . C45 C 0.3784(4) 0.0843(3) 0.90383(18) 0.0160(9) Uani 1 1 d . . . . . C46 C 0.4389(4) 0.1025(3) 0.95211(19) 0.0179(9) Uani 1 1 d . . . . . H46 H 0.4009 0.0783 0.9807 0.021 Uiso 1 1 calc R U . . . C47 C 0.5471(4) 0.1514(3) 0.96379(18) 0.0175(9) Uani 1 1 d . . . . . C48 C 0.2614(4) 0.0265(3) 0.9023(2) 0.0235(11) Uani 1 1 d . . . . . H48A H 0.2150 0.0618 0.9072 0.035 Uiso 1 1 calc R U . . . H48B H 0.2520 -0.0082 0.9309 0.035 Uiso 1 1 calc R U . . . H48C H 0.2414 -0.0114 0.8680 0.035 Uiso 1 1 calc R U . . . C49 C 0.5931(4) 0.1595(3) 1.01984(19) 0.0233(11) Uani 1 1 d . . . . . H49A H 0.6679 0.1606 1.0189 0.035 Uiso 1 1 calc R U . . . H49B H 0.5497 0.1103 1.0360 0.035 Uiso 1 1 calc R U . . . H49C H 0.5912 0.2127 1.0409 0.035 Uiso 1 1 calc R U . . . C50 C 0.3510(4) 0.0873(3) 0.81193(18) 0.0146(9) Uani 1 1 d . . . . . C51 C 0.3629(4) 0.0201(3) 0.77502(18) 0.0155(9) Uani 1 1 d . . . . . C52 C 0.2985(4) -0.0059(3) 0.7275(2) 0.0216(10) Uani 1 1 d . . . . . H52 H 0.3053 -0.0515 0.7025 0.026 Uiso 1 1 calc R U . . . C53 C 0.2258(4) 0.0327(3) 0.7160(2) 0.0254(11) Uani 1 1 d . . . . . H53 H 0.1840 0.0149 0.6831 0.030 Uiso 1 1 calc R U . . . C54 C 0.2138(4) 0.0982(3) 0.7529(2) 0.0238(11) Uani 1 1 d . . . . . H54 H 0.1624 0.1240 0.7451 0.029 Uiso 1 1 calc R U . . . C55 C 0.2754(4) 0.1267(3) 0.80104(19) 0.0174(9) Uani 1 1 d . . . . . C56 C 0.4433(4) -0.0238(3) 0.7859(2) 0.0208(10) Uani 1 1 d . . . . . H56 H 0.5064 0.0204 0.8076 0.025 Uiso 1 1 calc R U . . . C57 C 0.4870(5) -0.0583(4) 0.7353(2) 0.0292(12) Uani 1 1 d . . . . . H57A H 0.4295 -0.1076 0.7155 0.044 Uiso 1 1 calc R U . . . H57B H 0.5476 -0.0761 0.7449 0.044 Uiso 1 1 calc R U . . . H57C H 0.5120 -0.0131 0.7132 0.044 Uiso 1 1 calc R U . . . C58 C 0.3958(5) -0.0959(4) 0.8188(2) 0.0349(14) Uani 1 1 d . . . . . H58A H 0.3815 -0.0713 0.8540 0.052 Uiso 1 1 calc R U . . . H58B H 0.4474 -0.1257 0.8225 0.052 Uiso 1 1 calc R U . . . H58C H 0.3281 -0.1366 0.8008 0.052 Uiso 1 1 calc R U . . . C59 C 0.2599(4) 0.1987(3) 0.8396(2) 0.0252(11) Uani 1 1 d . . . . . H59 H 0.3003 0.2030 0.8740 0.030 Uiso 1 1 calc R U . . . C60 C 0.3066(5) 0.2846(4) 0.8197(3) 0.0351(14) Uani 1 1 d . . . . . H60A H 0.3845 0.2983 0.8165 0.053 Uiso 1 1 calc R U . . . H60B H 0.2938 0.3298 0.8449 0.053 Uiso 1 1 calc R U . . . H60C H 0.2714 0.2810 0.7849 0.053 Uiso 1 1 calc R U . . . C61 C 0.1395(5) 0.1806(4) 0.8507(3) 0.0366(14) Uani 1 1 d . . . . . H61A H 0.0994 0.1822 0.8185 0.055 Uiso 1 1 calc R U . . . H61B H 0.1336 0.2244 0.8793 0.055 Uiso 1 1 calc R U . . . H61C H 0.1092 0.1238 0.8614 0.055 Uiso 1 1 calc R U . . . C62 C 0.7244(4) 0.2326(3) 0.94134(18) 0.0168(9) Uani 1 1 d . . . . . C63 C 0.7927(4) 0.1861(3) 0.92550(19) 0.0201(10) Uani 1 1 d . . . . . C64 C 0.9043(4) 0.2272(4) 0.9353(2) 0.0256(11) Uani 1 1 d . . . . . H64 H 0.9514 0.1961 0.9252 0.031 Uiso 1 1 calc R U . . . C65 C 0.9475(4) 0.3117(4) 0.9594(2) 0.0276(12) Uani 1 1 d . . . . . H65 H 1.0236 0.3390 0.9652 0.033 Uiso 1 1 calc R U . . . C66 C 0.8785(4) 0.3565(3) 0.9749(2) 0.0255(11) Uani 1 1 d . . . . . H66 H 0.9082 0.4147 0.9915 0.031 Uiso 1 1 calc R U . . . C67 C 0.7667(4) 0.3182(3) 0.96663(18) 0.0176(9) Uani 1 1 d . . . . . C68 C 0.7471(4) 0.0927(3) 0.8979(2) 0.0271(12) Uani 1 1 d . . . . . H68 H 0.6799 0.0863 0.8765 0.032 Uiso 1 1 calc R U . . . C69 C 0.7151(6) 0.0292(4) 0.9369(3) 0.0451(17) Uani 1 1 d . . . . . H69A H 0.7779 0.0369 0.9606 0.068 Uiso 1 1 calc R U . . . H69B H 0.6892 -0.0295 0.9173 0.068 Uiso 1 1 calc R U . . . H69C H 0.6574 0.0392 0.9579 0.068 Uiso 1 1 calc R U . . . C70 C 0.8237(5) 0.0666(4) 0.8592(2) 0.0372(14) Uani 1 1 d . . . . . H70A H 0.8469 0.1081 0.8345 0.056 Uiso 1 1 calc R U . . . H70B H 0.7858 0.0093 0.8391 0.056 Uiso 1 1 calc R U . . . H70C H 0.8872 0.0658 0.8793 0.056 Uiso 1 1 calc R U . . . C71 C 0.6941(4) 0.3697(3) 0.9870(2) 0.0228(10) Uani 1 1 d . . . . . H71 H 0.6183 0.3287 0.9856 0.027 Uiso 1 1 calc R U . . . C72 C 0.7269(5) 0.4136(4) 1.0446(2) 0.0346(13) Uani 1 1 d . . . . . H72A H 0.7317 0.3712 1.0664 0.052 Uiso 1 1 calc R U . . . H72B H 0.6727 0.4383 1.0580 0.052 Uiso 1 1 calc R U . . . H72C H 0.7974 0.4593 1.0463 0.052 Uiso 1 1 calc R U . . . C73 C 0.6955(6) 0.4374(4) 0.9523(2) 0.0371(14) Uani 1 1 d . . . . . H73A H 0.7704 0.4730 0.9485 0.056 Uiso 1 1 calc R U . . . H73B H 0.6562 0.4737 0.9689 0.056 Uiso 1 1 calc R U . . . H73C H 0.6607 0.4088 0.9171 0.056 Uiso 1 1 calc R U . . . C74 C 0.8376(4) 0.1136(3) 0.49007(19) 0.0177(9) Uani 1 1 d . . . . . C75 C 0.7654(4) 0.1224(3) 0.45274(18) 0.0193(10) Uani 1 1 d . . . . . H75 H 0.7664 0.0950 0.4175 0.023 Uiso 1 1 calc R U . . . C76 C 0.6922(4) 0.1658(3) 0.46021(19) 0.0190(10) Uani 1 1 d . . . . . C77 C 0.9085(4) 0.0622(3) 0.4700(2) 0.0232(11) Uani 1 1 d . . . . . H77A H 0.9835 0.1008 0.4704 0.035 Uiso 1 1 calc R U . . . H77B H 0.8833 0.0333 0.4336 0.035 Uiso 1 1 calc R U . . . H77C H 0.9045 0.0191 0.4929 0.035 Uiso 1 1 calc R U . . . C78 C 0.6296(4) 0.1703(4) 0.41108(19) 0.0255(11) Uani 1 1 d . . . . . H78A H 0.5639 0.1819 0.4214 0.038 Uiso 1 1 calc R U . . . H78B H 0.6099 0.1154 0.3871 0.038 Uiso 1 1 calc R U . . . H78C H 0.6747 0.2163 0.3930 0.038 Uiso 1 1 calc R U . . . C79 C 0.9395(4) 0.1505(3) 0.57307(19) 0.0170(9) Uani 1 1 d . . . . . C80 C 1.0409(4) 0.2130(3) 0.5674(2) 0.0211(10) Uani 1 1 d . . . . . C81 C 1.1287(4) 0.2171(4) 0.5997(2) 0.0289(12) Uani 1 1 d . . . . . H81 H 1.1967 0.2598 0.5970 0.035 Uiso 1 1 calc R U . . . C82 C 1.1208(5) 0.1618(4) 0.6352(2) 0.0331(13) Uani 1 1 d . . . . . H82 H 1.1827 0.1651 0.6561 0.040 Uiso 1 1 calc R U . . . C83 C 1.0212(5) 0.1007(4) 0.6402(2) 0.0307(12) Uani 1 1 d . . . . . H83 H 1.0154 0.0628 0.6653 0.037 Uiso 1 1 calc R U . . . C84 C 0.9301(4) 0.0933(3) 0.6098(2) 0.0196(10) Uani 1 1 d . . . . . C85 C 1.0550(4) 0.2749(3) 0.5278(3) 0.0303(13) Uani 1 1 d . . . . . H85 H 0.9861 0.2577 0.5053 0.036 Uiso 1 1 calc R U . . . C86 C 1.0783(8) 0.3656(4) 0.5572(4) 0.074(3) Uani 1 1 d . . . . . H86A H 1.1435 0.3821 0.5809 0.111 Uiso 1 1 calc R U . . . H86B H 1.0169 0.3676 0.5780 0.111 Uiso 1 1 calc R U . . . H86C H 1.0894 0.4055 0.5315 0.111 Uiso 1 1 calc R U . . . C87 C 1.1458(6) 0.2748(5) 0.4918(3) 0.0454(16) Uani 1 1 d . . . . . H87A H 1.2142 0.2928 0.5133 0.068 Uiso 1 1 calc R U . . . H87B H 1.1507 0.3147 0.4666 0.068 Uiso 1 1 calc R U . . . H87C H 1.1311 0.2167 0.4723 0.068 Uiso 1 1 calc R U . . . C88 C 0.8234(4) 0.0227(3) 0.6155(2) 0.0250(11) Uani 1 1 d . . . . . H88 H 0.7640 0.0349 0.5972 0.030 Uiso 1 1 calc R U . . . C89 C 0.7980(5) 0.0178(4) 0.6740(2) 0.0400(15) Uani 1 1 d . . . . . H89A H 0.8515 -0.0002 0.6916 0.060 Uiso 1 1 calc R U . . . H89B H 0.7256 -0.0239 0.6757 0.060 Uiso 1 1 calc R U . . . H89C H 0.8009 0.0744 0.6920 0.060 Uiso 1 1 calc R U . . . C90 C 0.8264(5) -0.0645(4) 0.5891(3) 0.0382(15) Uani 1 1 d . . . . . H90A H 0.8315 -0.0649 0.5507 0.057 Uiso 1 1 calc R U . . . H90B H 0.7602 -0.1099 0.5956 0.057 Uiso 1 1 calc R U . . . H90C H 0.8893 -0.0745 0.6038 0.057 Uiso 1 1 calc R U . . . C91 C 0.6039(4) 0.2517(3) 0.51186(18) 0.0182(9) Uani 1 1 d . . . . . C92 C 0.5009(4) 0.2146(3) 0.5303(2) 0.0224(10) Uani 1 1 d . . . . . C93 C 0.4343(4) 0.2648(4) 0.5377(2) 0.0309(13) Uani 1 1 d . . . . . H93 H 0.3637 0.2407 0.5494 0.037 Uiso 1 1 calc R U . . . C94 C 0.4697(5) 0.3485(4) 0.5284(2) 0.0336(13) Uani 1 1 d . . . . . H94 H 0.4242 0.3821 0.5345 0.040 Uiso 1 1 calc R U . . . C95 C 0.5705(5) 0.3837(4) 0.5101(2) 0.0279(12) Uani 1 1 d . . . . . H95 H 0.5939 0.4415 0.5037 0.033 Uiso 1 1 calc R U . . . C96 C 0.6385(4) 0.3359(3) 0.50078(19) 0.0224(10) Uani 1 1 d . . . . . C97 C 0.7484(4) 0.3771(3) 0.4797(2) 0.0243(11) Uani 1 1 d . . . . . H97 H 0.7795 0.3307 0.4693 0.029 Uiso 1 1 calc R U . . . C98 C 0.8272(5) 0.4443(4) 0.5215(2) 0.0388(15) Uani 1 1 d . . . . . H98A H 0.7987 0.4906 0.5328 0.058 Uiso 1 1 calc R U . . . H98B H 0.8972 0.4678 0.5065 0.058 Uiso 1 1 calc R U . . . H98C H 0.8362 0.4176 0.5522 0.058 Uiso 1 1 calc R U . . . C99 C 0.7380(5) 0.4156(4) 0.4301(2) 0.0313(12) Uani 1 1 d . . . . . H99A H 0.6888 0.3711 0.4033 0.047 Uiso 1 1 calc R U . . . H99B H 0.8092 0.4381 0.4160 0.047 Uiso 1 1 calc R U . . . H99C H 0.7091 0.4624 0.4392 0.047 Uiso 1 1 calc R U . . . C100 C 0.4617(4) 0.1227(3) 0.5413(2) 0.0266(11) Uani 1 1 d . . . . . H100 H 0.5258 0.1101 0.5543 0.032 Uiso 1 1 calc R U . . . C101 C 0.3791(5) 0.1066(4) 0.5834(2) 0.0386(15) Uani 1 1 d . . . . . H10A H 0.4067 0.1503 0.6150 0.058 Uiso 1 1 calc R U . . . H10B H 0.3666 0.0495 0.5929 0.058 Uiso 1 1 calc R U . . . H10C H 0.3111 0.1095 0.5694 0.058 Uiso 1 1 calc R U . . . C102 C 0.4130(5) 0.0594(4) 0.4895(2) 0.0383(15) Uani 1 1 d . . . . . H10D H 0.3524 0.0726 0.4748 0.057 Uiso 1 1 calc R U . . . H10E H 0.3873 0.0005 0.4973 0.057 Uiso 1 1 calc R U . . . H10F H 0.4685 0.0652 0.4637 0.057 Uiso 1 1 calc R U . . . C107 C 0.0344(7) 0.0849(5) 1.0622(3) 0.060(2) Uani 1 1 d . . . . . H10O H 0.0157 0.1225 1.0907 0.090 Uiso 1 1 calc R U . . . H10P H 0.0340 0.0325 1.0751 0.090 Uiso 1 1 calc R U . . . H10Q H -0.0186 0.0699 1.0319 0.090 Uiso 1 1 calc R U . . . C108 C 0.1422(8) 0.1296(6) 1.0456(4) 0.076(3) Uani 1 1 d . . . . . H10R H 0.1942 0.1436 1.0767 0.091 Uiso 1 1 calc R U . . . H10S H 0.1613 0.0889 1.0188 0.091 Uiso 1 1 calc R U . . . C109 C 0.1583(7) 0.2082(5) 1.0235(4) 0.061(2) Uani 1 1 d . . . . . H10T H 0.1407 0.2496 1.0503 0.073 Uiso 1 1 calc R U . . . H10U H 0.1063 0.1946 0.9924 0.073 Uiso 1 1 calc R U . . . C110 C 0.2760(7) 0.2536(5) 1.0054(3) 0.065(2) Uani 1 1 d . . . . . H11A H 0.3284 0.2685 1.0365 0.078 Uiso 1 1 calc R U . . . H11B H 0.2945 0.2123 0.9788 0.078 Uiso 1 1 calc R U . . . C111 C 0.2877(7) 0.3303(5) 0.9830(4) 0.068(2) Uani 1 1 d . . . . . H11C H 0.2703 0.3723 1.0096 0.082 Uiso 1 1 calc R U . . . H11D H 0.2356 0.3159 0.9519 0.082 Uiso 1 1 calc R U . . . C112 C 0.4023(6) 0.3714(5) 0.9659(3) 0.058(2) Uani 1 1 d . . . . . H11E H 0.4522 0.3968 0.9975 0.087 Uiso 1 1 calc R U . . . H11F H 0.4036 0.4162 0.9449 0.087 Uiso 1 1 calc R U . . . H11G H 0.4246 0.3274 0.9445 0.087 Uiso 1 1 calc R U . . . N1 N 0.9301(3) 0.7199(2) 0.77053(15) 0.0151(8) Uani 1 1 d . . . . . N2 N 0.7085(3) 0.6871(2) 0.75814(15) 0.0146(8) Uani 1 1 d . . . . . N3 N 0.4192(3) 0.1171(2) 0.86035(15) 0.0144(8) Uani 1 1 d . . . . . N4 N 0.6100(3) 0.1919(2) 0.92759(15) 0.0154(8) Uani 1 1 d . . . . . N5 N 0.8470(3) 0.1490(2) 0.54167(15) 0.0159(8) Uani 1 1 d . . . . . N6 N 0.6783(3) 0.2044(2) 0.50886(16) 0.0165(8) Uani 1 1 d . . . . . O1 O 0.9408(3) 0.3540(2) 0.77248(14) 0.0222(7) Uani 1 1 d . . . . . Re1 Re 0.80002(2) 0.60974(2) 0.75766(2) 0.01240(4) Uani 1 1 d . . . . . Re2 Re 0.56908(2) 0.20374(2) 0.85223(2) 0.01286(4) Uani 1 1 d . . . . . Re3 Re 0.75705(2) 0.21530(2) 0.57998(2) 0.01304(4) Uani 1 1 d . . . . . U1 U 0.75086(2) 0.34135(2) 0.73616(2) 0.01217(4) Uani 1 1 d . . . . . C103 C 0.9755(5) 0.3752(5) 0.8279(3) 0.0418(15) Uani 0.690(17) 1 d D . P A 1 H10G H 0.9390 0.3256 0.8459 0.050 Uiso 0.690(17) 1 calc R U P A 1 H10H H 0.9545 0.4242 0.8442 0.050 Uiso 0.690(17) 1 calc R U P A 1 C104 C 1.0927(9) 0.3977(9) 0.8355(4) 0.042(3) Uani 0.690(17) 1 d D . P A 1 H10I H 1.1127 0.3477 0.8416 0.050 Uiso 0.690(17) 1 calc R U P A 1 H10J H 1.1238 0.4453 0.8653 0.050 Uiso 0.690(17) 1 calc R U P A 1 C105 C 1.1279(9) 0.4252(9) 0.7820(5) 0.056(3) Uani 0.690(17) 1 d D . P A 1 H10K H 1.1452 0.4879 0.7841 0.067 Uiso 0.690(17) 1 calc R U P A 1 H10L H 1.1929 0.4109 0.7719 0.067 Uiso 0.690(17) 1 calc R U P A 1 C106 C 1.0353(5) 0.3773(7) 0.7421(3) 0.074(3) Uani 0.690(17) 1 d . . P A 1 H10M H 1.0282 0.4142 0.7163 0.089 Uiso 0.690(17) 1 calc R U P A 1 H10N H 1.0459 0.3254 0.7226 0.089 Uiso 0.690(17) 1 calc R U P A 1 C203 C 0.9755(5) 0.3752(5) 0.8279(3) 0.0418(15) Uani 0.310(17) 1 d . . P A 2 H20D H 0.9660 0.3232 0.8442 0.050 Uiso 0.310(17) 1 calc R U P A 2 H20E H 0.9369 0.4101 0.8478 0.050 Uiso 0.310(17) 1 calc R U P A 2 C204 C 1.096(2) 0.428(2) 0.8247(11) 0.042(3) Uani 0.310(17) 1 d D . P A 2 H20F H 1.1383 0.4272 0.8570 0.050 Uiso 0.310(17) 1 calc R U P A 2 H20G H 1.1052 0.4879 0.8218 0.050 Uiso 0.310(17) 1 calc R U P A 2 C205 C 1.1353(17) 0.385(2) 0.7745(10) 0.056(3) Uani 0.310(17) 1 d D . P A 2 H20H H 1.2029 0.4225 0.7621 0.067 Uiso 0.310(17) 1 calc R U P A 2 H20I H 1.1413 0.3283 0.7784 0.067 Uiso 0.310(17) 1 calc R U P A 2 C206 C 1.0353(5) 0.3773(7) 0.7421(3) 0.074(3) Uani 0.310(17) 1 d D . P A 2 H20J H 1.0447 0.4329 0.7302 0.089 Uiso 0.310(17) 1 calc R U P A 2 H20K H 1.0249 0.3334 0.7102 0.089 Uiso 0.310(17) 1 calc R U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.015(2) 0.017(2) 0.026(3) 0.0017(19) -0.001(2) 0.0060(18) C2 0.018(2) 0.015(2) 0.012(2) 0.0004(17) 0.0018(18) 0.0053(18) C3 0.018(2) 0.017(2) 0.026(3) 0.0031(19) 0.000(2) 0.0073(19) C4 0.021(2) 0.016(2) 0.017(2) -0.0003(18) 0.0000(19) 0.0079(19) C5 0.021(3) 0.018(2) 0.022(2) 0.0009(19) 0.011(2) 0.0079(19) C6 0.014(2) 0.021(2) 0.022(2) 0.0104(19) 0.0063(19) 0.0072(19) C7 0.014(2) 0.019(2) 0.014(2) 0.0014(18) 0.0018(18) 0.0008(18) C8 0.016(2) 0.020(2) 0.020(2) 0.0062(19) 0.0115(19) 0.0082(19) C9 0.018(2) 0.029(3) 0.012(2) 0.0097(19) 0.0039(18) 0.004(2) C10 0.022(3) 0.017(2) 0.012(2) 0.0025(17) 0.0051(19) 0.0000(19) C11 0.034(3) 0.038(3) 0.011(2) -0.006(2) -0.004(2) 0.026(3) C12 0.019(3) 0.030(3) 0.017(2) -0.005(2) 0.012(2) 0.000(2) C13 0.051(4) 0.023(2) 0.013(2) 0.0008(19) 0.003(2) 0.025(3) C14 0.020(3) 0.051(3) 0.016(3) -0.005(2) 0.002(2) 0.014(3) C15 0.042(3) 0.019(2) 0.015(2) 0.0006(19) 0.017(2) 0.001(2) C16 0.019(2) 0.018(2) 0.016(2) 0.0024(18) 0.0026(19) 0.0049(19) C17 0.023(3) 0.015(2) 0.026(3) 0.0025(19) 0.002(2) 0.0051(19) C18 0.019(3) 0.021(2) 0.025(3) 0.004(2) 0.001(2) 0.008(2) C19 0.021(3) 0.017(2) 0.030(3) 0.003(2) 0.001(2) 0.005(2) C20 0.022(3) 0.020(2) 0.051(4) 0.001(2) 0.003(3) 0.011(2) C21 0.011(2) 0.015(2) 0.023(2) 0.0024(18) 0.0008(18) 0.0039(17) C22 0.016(2) 0.018(2) 0.021(2) -0.0001(19) -0.0007(19) 0.0040(19) C23 0.019(3) 0.024(2) 0.030(3) 0.002(2) -0.005(2) 0.007(2) C24 0.015(3) 0.034(3) 0.041(3) -0.002(2) 0.004(2) 0.012(2) C25 0.017(3) 0.030(3) 0.030(3) -0.001(2) 0.009(2) 0.005(2) C26 0.016(2) 0.019(2) 0.021(3) 0.0001(19) 0.004(2) 0.0018(19) C27 0.023(3) 0.024(2) 0.017(2) 0.0000(19) -0.003(2) 0.008(2) C28 0.031(3) 0.022(2) 0.026(3) -0.001(2) -0.005(2) 0.004(2) C29 0.036(3) 0.029(3) 0.017(3) 0.002(2) -0.006(2) 0.000(2) C30 0.022(3) 0.027(3) 0.017(2) 0.004(2) 0.004(2) 0.006(2) C31 0.048(4) 0.044(4) 0.025(3) 0.012(3) 0.004(3) 0.014(3) C32 0.036(3) 0.038(3) 0.020(3) -0.001(2) 0.005(2) 0.014(3) C33 0.012(2) 0.019(2) 0.026(3) 0.0031(19) 0.0033(19) 0.0079(18) C34 0.018(2) 0.031(3) 0.023(3) 0.008(2) 0.000(2) 0.008(2) C35 0.025(3) 0.041(3) 0.022(3) 0.001(2) -0.002(2) 0.011(2) C36 0.016(3) 0.034(3) 0.041(3) 0.008(3) -0.002(2) 0.002(2) C37 0.017(3) 0.040(3) 0.036(3) 0.012(3) 0.012(2) 0.009(2) C38 0.017(2) 0.030(3) 0.025(3) 0.006(2) 0.006(2) 0.014(2) C39 0.024(3) 0.071(5) 0.026(3) 0.017(3) 0.000(3) -0.002(3) C40 0.167(10) 0.031(4) 0.035(4) 0.010(3) 0.024(5) 0.016(5) C41 0.104(7) 0.115(7) 0.035(4) 0.045(4) 0.039(4) 0.086(6) C42 0.021(3) 0.044(3) 0.022(3) 0.003(2) 0.008(2) 0.015(2) C43 0.053(4) 0.050(4) 0.032(3) 0.002(3) 0.011(3) 0.033(3) C44 0.077(5) 0.062(4) 0.026(3) 0.005(3) 0.018(3) 0.054(4) C45 0.017(2) 0.016(2) 0.014(2) 0.0002(17) 0.0034(18) 0.0044(18) C46 0.016(2) 0.021(2) 0.016(2) 0.0089(18) 0.0057(18) 0.0033(19) C47 0.017(2) 0.024(2) 0.013(2) 0.0074(18) 0.0049(18) 0.0076(19) C48 0.017(2) 0.027(3) 0.022(3) 0.007(2) 0.005(2) -0.001(2) C49 0.022(3) 0.033(3) 0.014(2) 0.008(2) 0.004(2) 0.007(2) C50 0.009(2) 0.016(2) 0.017(2) 0.0038(17) 0.0011(17) 0.0005(17) C51 0.010(2) 0.016(2) 0.017(2) 0.0027(17) 0.0018(18) 0.0013(17) C52 0.023(3) 0.022(2) 0.018(2) -0.0011(19) 0.000(2) 0.006(2) C53 0.023(3) 0.035(3) 0.016(2) 0.002(2) -0.005(2) 0.008(2) C54 0.017(2) 0.030(3) 0.028(3) 0.005(2) -0.001(2) 0.012(2) C55 0.012(2) 0.020(2) 0.021(2) 0.0043(19) 0.0015(18) 0.0050(18) C56 0.021(3) 0.021(2) 0.020(2) -0.0008(19) 0.000(2) 0.008(2) C57 0.034(3) 0.031(3) 0.027(3) 0.001(2) 0.005(2) 0.019(2) C58 0.044(4) 0.027(3) 0.039(3) 0.010(2) 0.006(3) 0.017(3) C59 0.020(3) 0.034(3) 0.025(3) 0.002(2) 0.005(2) 0.014(2) C60 0.030(3) 0.028(3) 0.050(4) 0.002(3) 0.005(3) 0.016(2) C61 0.028(3) 0.046(3) 0.041(4) 0.003(3) 0.013(3) 0.021(3) C62 0.015(2) 0.023(2) 0.010(2) 0.0020(17) 0.0038(17) 0.0031(19) C63 0.020(2) 0.026(2) 0.015(2) 0.0065(19) 0.0018(19) 0.007(2) C64 0.018(3) 0.041(3) 0.024(3) 0.011(2) 0.006(2) 0.016(2) C65 0.013(2) 0.042(3) 0.022(3) 0.005(2) 0.001(2) 0.002(2) C66 0.025(3) 0.027(3) 0.018(2) 0.001(2) 0.003(2) 0.001(2) C67 0.017(2) 0.023(2) 0.012(2) 0.0046(18) 0.0017(18) 0.0052(19) C68 0.024(3) 0.027(3) 0.035(3) 0.004(2) 0.006(2) 0.014(2) C69 0.059(5) 0.033(3) 0.053(4) 0.014(3) 0.024(4) 0.024(3) C70 0.044(4) 0.036(3) 0.035(3) 0.002(3) 0.011(3) 0.020(3) C71 0.021(3) 0.026(3) 0.019(2) 0.000(2) 0.004(2) 0.007(2) C72 0.042(4) 0.047(3) 0.016(3) -0.001(2) 0.001(2) 0.021(3) C73 0.058(4) 0.038(3) 0.022(3) 0.000(2) 0.006(3) 0.027(3) C74 0.017(2) 0.020(2) 0.015(2) 0.0005(18) 0.0070(19) 0.0062(19) C75 0.022(3) 0.023(2) 0.010(2) -0.0040(18) 0.0061(19) 0.007(2) C76 0.016(2) 0.024(2) 0.015(2) 0.0015(19) 0.0029(18) 0.0038(19) C77 0.018(2) 0.032(3) 0.021(3) 0.000(2) 0.010(2) 0.012(2) C78 0.026(3) 0.037(3) 0.013(2) -0.001(2) -0.001(2) 0.013(2) C79 0.015(2) 0.018(2) 0.018(2) -0.0005(18) 0.0036(18) 0.0077(18) C80 0.014(2) 0.023(2) 0.028(3) 0.005(2) 0.002(2) 0.008(2) C81 0.019(3) 0.030(3) 0.038(3) 0.007(2) 0.000(2) 0.007(2) C82 0.027(3) 0.045(3) 0.030(3) 0.005(3) -0.005(2) 0.015(3) C83 0.034(3) 0.040(3) 0.026(3) 0.014(2) 0.004(2) 0.019(3) C84 0.021(2) 0.019(2) 0.023(3) 0.0070(19) 0.008(2) 0.010(2) C85 0.013(2) 0.030(3) 0.050(4) 0.019(3) 0.003(2) 0.004(2) C86 0.120(8) 0.033(4) 0.086(6) 0.031(4) 0.064(6) 0.038(4) C87 0.041(4) 0.060(4) 0.043(4) 0.021(3) 0.019(3) 0.023(3) C88 0.024(3) 0.023(2) 0.032(3) 0.013(2) 0.012(2) 0.009(2) C89 0.045(4) 0.045(4) 0.037(4) 0.021(3) 0.020(3) 0.018(3) C90 0.034(3) 0.024(3) 0.055(4) 0.004(3) 0.016(3) 0.008(2) C91 0.014(2) 0.028(2) 0.012(2) -0.0007(19) 0.0001(18) 0.009(2) C92 0.016(2) 0.031(3) 0.016(2) -0.003(2) -0.0008(19) 0.006(2) C93 0.016(3) 0.052(4) 0.028(3) -0.001(3) 0.003(2) 0.017(3) C94 0.026(3) 0.050(4) 0.031(3) 0.003(3) 0.002(2) 0.024(3) C95 0.030(3) 0.034(3) 0.025(3) 0.004(2) 0.001(2) 0.018(2) C96 0.016(2) 0.037(3) 0.015(2) 0.002(2) 0.0004(19) 0.012(2) C97 0.026(3) 0.026(3) 0.027(3) 0.008(2) 0.009(2) 0.014(2) C98 0.029(3) 0.047(4) 0.037(3) 0.020(3) 0.004(3) 0.003(3) C99 0.038(3) 0.037(3) 0.026(3) 0.010(2) 0.010(2) 0.019(3) C100 0.018(3) 0.030(3) 0.025(3) -0.003(2) 0.006(2) 0.003(2) C101 0.030(3) 0.036(3) 0.036(3) -0.006(3) 0.016(3) -0.003(3) C102 0.029(3) 0.038(3) 0.031(3) -0.010(3) 0.001(3) -0.003(3) C107 0.078(6) 0.057(5) 0.054(5) 0.015(4) 0.024(4) 0.031(4) C108 0.069(6) 0.083(7) 0.089(7) 0.025(6) 0.016(5) 0.038(5) C109 0.072(6) 0.059(5) 0.067(5) 0.009(4) 0.015(4) 0.042(4) C110 0.079(6) 0.064(5) 0.059(5) -0.009(4) -0.016(5) 0.041(5) C111 0.055(5) 0.063(5) 0.079(6) -0.017(5) 0.005(5) 0.023(4) C112 0.040(4) 0.077(5) 0.048(4) -0.005(4) 0.005(3) 0.014(4) N1 0.0149(19) 0.0192(19) 0.0143(19) 0.0033(15) 0.0046(15) 0.0096(16) N2 0.0109(18) 0.0131(17) 0.020(2) 0.0026(15) 0.0012(15) 0.0041(15) N3 0.0123(19) 0.0152(18) 0.0145(19) 0.0009(14) 0.0011(15) 0.0037(15) N4 0.0130(19) 0.0186(19) 0.0143(19) 0.0019(15) 0.0026(15) 0.0054(15) N5 0.017(2) 0.0151(18) 0.0147(19) 0.0015(15) 0.0046(16) 0.0044(15) N6 0.0132(19) 0.0178(19) 0.018(2) 0.0032(15) 0.0057(16) 0.0040(16) O1 0.0149(17) 0.0294(18) 0.0194(18) 0.0010(14) -0.0019(14) 0.0052(15) Re1 0.01105(9) 0.01339(8) 0.01282(9) 0.00107(6) 0.00185(6) 0.00465(7) Re2 0.01151(9) 0.01550(8) 0.01065(8) 0.00192(6) 0.00254(6) 0.00343(7) Re3 0.01283(9) 0.01540(8) 0.01046(8) 0.00051(6) 0.00317(7) 0.00483(7) U1 0.01246(8) 0.01362(8) 0.01018(8) 0.00108(6) 0.00263(6) 0.00442(6) C103 0.027(3) 0.057(4) 0.035(3) 0.012(3) -0.008(3) 0.005(3) C104 0.032(4) 0.057(9) 0.038(6) 0.009(5) -0.015(4) 0.017(6) C105 0.033(5) 0.056(8) 0.084(8) 0.032(7) 0.019(5) 0.014(6) C106 0.022(3) 0.153(9) 0.032(4) -0.013(5) 0.006(3) 0.020(5) C203 0.027(3) 0.057(4) 0.035(3) 0.012(3) -0.008(3) 0.005(3) C204 0.032(4) 0.057(9) 0.038(6) 0.009(5) -0.015(4) 0.017(6) C205 0.033(5) 0.056(8) 0.084(8) 0.032(7) 0.019(5) 0.014(6) C206 0.022(3) 0.153(9) 0.032(4) -0.013(5) 0.006(3) 0.020(5) _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 C1 C5 1.441(7) . ? C1 C2 1.467(6) . ? C1 Re1 2.183(5) . ? C1 U1 2.730(5) . ? C1 H1 0.9500 . ? C2 C3 1.452(7) . ? C2 Re1 2.091(4) . ? C2 U1 2.802(4) . ? C2 H2 0.9500 . ? C3 C4 1.439(7) . ? C3 Re1 2.202(5) . ? C3 U1 2.744(5) . ? C3 H3 0.9500 . ? C4 C5 1.445(7) . ? C4 Re1 2.156(5) . ? C4 U1 2.843(5) . ? C4 H4 0.9500 . ? C5 Re1 2.135(4) . ? C5 U1 2.838(5) . ? C5 H5 0.9500 . ? C6 C7 1.459(6) . ? C6 C10 1.468(7) . ? C6 Re2 2.142(5) . ? C6 U1 2.789(4) . ? C6 H6 0.9500 . ? C7 C8 1.458(7) . ? C7 Re2 2.179(5) . ? C7 U1 2.695(5) . ? C7 H7 0.9500 . ? C8 C9 1.468(7) . ? C8 Re2 2.086(5) . ? C8 U1 2.833(4) . ? C8 H8 0.9500 . ? C9 C10 1.432(7) . ? C9 Re2 2.229(5) . ? C9 U1 2.792(5) . ? C9 H9 0.9500 . ? C10 Re2 2.134(5) . ? C10 U1 2.879(4) . ? C10 H10 0.9500 . ? C11 C12 1.444(8) . ? C11 C15 1.456(8) . ? C11 Re3 2.183(5) . ? C11 U1 2.722(5) . ? C11 H11 0.9500 . ? C12 C13 1.461(8) . ? C12 Re3 2.097(5) . ? C12 U1 2.777(5) . ? C12 H12 0.9500 . ? C13 C14 1.426(8) . ? C13 Re3 2.159(5) . ? C13 U1 2.756(5) . ? C13 H13 0.9500 . ? C14 C15 1.446(8) . ? C14 Re3 2.188(5) . ? C14 U1 2.767(5) . ? C14 H14 0.9500 . ? C15 Re3 2.099(5) . ? C15 U1 2.854(5) . ? C15 H15 0.9500 . ? C16 N1 1.352(6) . ? C16 C17 1.387(7) . ? C16 C19 1.510(7) . ? C17 C18 1.387(7) . ? C17 H17 0.9500 . ? C18 N2 1.340(6) . ? C18 C20 1.504(7) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.406(7) . ? C21 C26 1.417(7) . ? C21 N1 1.453(6) . ? C22 C23 1.401(7) . ? C22 C27 1.522(7) . ? C23 C24 1.380(8) . ? C23 H23 0.9500 . ? C24 C25 1.381(8) . ? C24 H24 0.9500 . ? C25 C26 1.385(7) . ? C25 H25 0.9500 . ? C26 C30 1.512(7) . ? C27 C29 1.528(7) . ? C27 C28 1.541(7) . ? C27 H27 1.0000 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 C32 1.528(7) . ? C30 C31 1.541(8) . ? C30 H30 1.0000 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C38 1.402(7) . ? C33 C34 1.412(7) . ? C33 N2 1.447(6) . ? C34 C35 1.379(7) . ? C34 C39 1.512(8) . ? C35 C36 1.392(8) . ? C35 H35 0.9500 . ? C36 C37 1.369(8) . ? C36 H36 0.9500 . ? C37 C38 1.411(8) . ? C37 H37 0.9500 . ? C38 C42 1.530(7) . ? C39 C41 1.528(10) . ? C39 C40 1.533(11) . ? C39 H39 1.0000 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 C44 1.508(8) . ? C42 C43 1.525(7) . ? C42 H42 1.0000 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 N3 1.346(6) . ? C45 C46 1.396(7) . ? C45 C48 1.515(7) . ? C46 C47 1.387(7) . ? C46 H46 0.9500 . ? C47 N4 1.349(6) . ? C47 C49 1.516(7) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 C55 1.411(6) . ? C50 C51 1.412(6) . ? C50 N3 1.440(6) . ? C51 C52 1.398(7) . ? C51 C56 1.522(6) . ? C52 C53 1.373(7) . ? C52 H52 0.9500 . ? C53 C54 1.391(7) . ? C53 H53 0.9500 . ? C54 C55 1.393(7) . ? C54 H54 0.9500 . ? C55 C59 1.514(7) . ? C56 C58 1.532(7) . ? C56 C57 1.535(7) . ? C56 H56 1.0000 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 C60 1.527(8) . ? C59 C61 1.547(7) . ? C59 H59 1.0000 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 C67 1.402(6) . ? C62 C63 1.402(7) . ? C62 N4 1.443(6) . ? C63 C64 1.398(7) . ? C63 C68 1.530(7) . ? C64 C65 1.380(8) . ? C64 H64 0.9500 . ? C65 C66 1.387(8) . ? C65 H65 0.9500 . ? C66 C67 1.393(7) . ? C66 H66 0.9500 . ? C67 C71 1.537(7) . ? C68 C69 1.523(8) . ? C68 C70 1.542(7) . ? C68 H68 1.0000 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 C73 1.532(8) . ? C71 C72 1.533(7) . ? C71 H71 1.0000 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74 N5 1.349(6) . ? C74 C75 1.396(7) . ? C74 C77 1.517(6) . ? C75 C76 1.389(7) . ? C75 H75 0.9500 . ? C76 N6 1.358(6) . ? C76 C78 1.516(7) . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 C84 1.412(7) . ? C79 C80 1.416(7) . ? C79 N5 1.441(6) . ? C80 C81 1.388(7) . ? C80 C85 1.519(7) . ? C81 C82 1.368(8) . ? C81 H81 0.9500 . ? C82 C83 1.386(8) . ? C82 H82 0.9500 . ? C83 C84 1.381(7) . ? C83 H83 0.9500 . ? C84 C88 1.526(7) . ? C85 C87 1.515(8) . ? C85 C86 1.521(9) . ? C85 H85 1.0000 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C87 H87A 0.9800 . ? C87 H87B 0.9800 . ? C87 H87C 0.9800 . ? C88 C90 1.530(7) . ? C88 C89 1.540(8) . ? C88 H88 1.0000 . ? C89 H89A 0.9800 . ? C89 H89B 0.9800 . ? C89 H89C 0.9800 . ? C90 H90A 0.9800 . ? C90 H90B 0.9800 . ? C90 H90C 0.9800 . ? C91 C96 1.401(7) . ? C91 C92 1.407(7) . ? C91 N6 1.448(6) . ? C92 C93 1.401(7) . ? C92 C100 1.519(7) . ? C93 C94 1.379(9) . ? C93 H93 0.9500 . ? C94 C95 1.375(8) . ? C94 H94 0.9500 . ? C95 C96 1.390(7) . ? C95 H95 0.9500 . ? C96 C97 1.521(7) . ? C97 C98 1.523(8) . ? C97 C99 1.526(7) . ? C97 H97 1.0000 . ? C98 H98A 0.9800 . ? C98 H98B 0.9800 . ? C98 H98C 0.9800 . ? C99 H99A 0.9800 . ? C99 H99B 0.9800 . ? C99 H99C 0.9800 . ? C100 C101 1.525(7) . ? C100 C102 1.548(7) . ? C100 H100 1.0000 . ? C101 H10A 0.9800 . ? C101 H10B 0.9800 . ? C101 H10C 0.9800 . ? C102 H10D 0.9800 . ? C102 H10E 0.9800 . ? C102 H10F 0.9800 . ? C107 C108 1.464(12) . ? C107 H10O 0.9800 . ? C107 H10P 0.9800 . ? C107 H10Q 0.9800 . ? C108 C109 1.458(11) . ? C108 H10R 0.9900 . ? C108 H10S 0.9900 . ? C109 C110 1.585(12) . ? C109 H10T 0.9900 . ? C109 H10U 0.9900 . ? C110 C111 1.444(12) . ? C110 H11A 0.9900 . ? C110 H11B 0.9900 . ? C111 C112 1.530(11) . ? C111 H11C 0.9900 . ? C111 H11D 0.9900 . ? C112 H11E 0.9800 . ? C112 H11F 0.9800 . ? C112 H11G 0.9800 . ? N1 Re1 2.032(4) . ? N2 Re1 2.044(4) . ? N3 Re2 2.052(4) . ? N4 Re2 2.045(4) . ? N5 Re3 2.047(4) . ? N6 Re3 2.033(4) . ? O1 C203 1.437(7) . ? O1 C103 1.437(7) . ? O1 C206 1.443(8) . ? O1 C106 1.443(8) . ? O1 U1 2.586(3) . ? C103 C104 1.463(11) . ? C103 H10G 0.9900 . ? C103 H10H 0.9900 . ? C104 C105 1.530(13) . ? C104 H10I 0.9900 . ? C104 H10J 0.9900 . ? C105 C106 1.497(15) . ? C105 H10K 0.9900 . ? C105 H10L 0.9900 . ? C106 H10M 0.9900 . ? C106 H10N 0.9900 . ? C203 C204 1.54(3) . ? C203 H20D 0.9900 . ? C203 H20E 0.9900 . ? C204 C205 1.557(19) . ? C204 H20F 0.9900 . ? C204 H20G 0.9900 . ? C205 C206 1.506(17) . ? C205 H20H 0.9900 . ? C205 H20I 0.9900 . ? C206 H20J 0.9900 . ? C206 H20K 0.9900 . ? 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 C5 C1 C2 106.8(4) . . ? C5 C1 Re1 68.7(3) . . ? C2 C1 Re1 66.6(2) . . ? C5 C1 U1 79.2(3) . . ? C2 C1 U1 77.3(3) . . ? Re1 C1 U1 120.3(2) . . ? C5 C1 H1 126.6 . . ? C2 C1 H1 126.6 . . ? Re1 C1 H1 129.7 . . ? U1 C1 H1 110.0 . . ? C3 C2 C1 107.6(4) . . ? C3 C2 Re1 74.4(3) . . ? C1 C2 Re1 73.4(3) . . ? C3 C2 U1 72.6(2) . . ? C1 C2 U1 71.9(2) . . ? Re1 C2 U1 120.91(19) . . ? C3 C2 H2 126.2 . . ? C1 C2 H2 126.2 . . ? Re1 C2 H2 118.0 . . ? U1 C2 H2 121.0 . . ? C4 C3 C2 107.6(4) . . ? C4 C3 Re1 69.0(3) . . ? C2 C3 Re1 66.1(3) . . ? C4 C3 U1 78.9(3) . . ? C2 C3 U1 77.0(3) . . ? Re1 C3 U1 119.0(2) . . ? C4 C3 H3 126.2 . . ? C2 C3 H3 126.2 . . ? Re1 C3 H3 130.2 . . ? U1 C3 H3 110.7 . . ? C3 C4 C5 108.2(4) . . ? C3 C4 Re1 72.5(3) . . ? C5 C4 Re1 69.5(3) . . ? C3 C4 U1 71.3(3) . . ? C5 C4 U1 75.1(3) . . ? Re1 C4 U1 116.7(2) . . ? C3 C4 H4 125.9 . . ? C5 C4 H4 125.9 . . ? Re1 C4 H4 123.7 . . ? U1 C4 H4 119.6 . . ? C1 C5 C4 108.7(4) . . ? C1 C5 Re1 72.3(3) . . ? C4 C5 Re1 71.1(3) . . ? C1 C5 U1 70.9(3) . . ? C4 C5 U1 75.5(3) . . ? Re1 C5 U1 117.69(19) . . ? C1 C5 H5 125.7 . . ? C4 C5 H5 125.7 . . ? Re1 C5 H5 122.6 . . ? U1 C5 H5 119.7 . . ? C7 C6 C10 107.5(4) . . ? C7 C6 Re2 71.7(3) . . ? C10 C6 Re2 69.6(3) . . ? C7 C6 U1 71.0(2) . . ? C10 C6 U1 78.4(3) . . ? Re2 C6 U1 119.41(19) . . ? C7 C6 H6 126.2 . . ? C10 C6 H6 126.2 . . ? Re2 C6 H6 124.1 . . ? U1 C6 H6 116.4 . . ? C8 C7 C6 106.9(4) . . ? C8 C7 Re2 66.6(2) . . ? C6 C7 Re2 68.9(3) . . ? C8 C7 U1 80.0(3) . . ? C6 C7 U1 78.2(3) . . ? Re2 C7 U1 122.0(2) . . ? C8 C7 H7 126.6 . . ? C6 C7 H7 126.6 . . ? Re2 C7 H7 129.5 . . ? U1 C7 H7 108.5 . . ? C7 C8 C9 108.4(4) . . ? C7 C8 Re2 73.5(3) . . ? C9 C8 Re2 75.5(3) . . ? C7 C8 U1 69.5(2) . . ? C9 C8 U1 73.3(2) . . ? Re2 C8 U1 119.73(19) . . ? C7 C8 H8 125.8 . . ? C9 C8 H8 125.8 . . ? Re2 C8 H8 117.2 . . ? U1 C8 H8 123.0 . . ? C10 C9 C8 106.7(4) . . ? C10 C9 Re2 67.3(3) . . ? C8 C9 Re2 64.9(2) . . ? C10 C9 U1 78.8(3) . . ? C8 C9 U1 76.4(3) . . ? Re2 C9 U1 116.1(2) . . ? C10 C9 H9 126.6 . . ? C8 C9 H9 126.6 . . ? Re2 C9 H9 132.7 . . ? U1 C9 H9 111.1 . . ? C9 C10 C6 109.0(4) . . ? C9 C10 Re2 74.5(3) . . ? C6 C10 Re2 70.2(3) . . ? C9 C10 U1 72.0(3) . . ? C6 C10 U1 71.6(2) . . ? Re2 C10 U1 116.05(18) . . ? C9 C10 H10 125.5 . . ? C6 C10 H10 125.5 . . ? Re2 C10 H10 121.4 . . ? U1 C10 H10 122.4 . . ? C12 C11 C15 106.8(4) . . ? C12 C11 Re3 67.1(3) . . ? C15 C11 Re3 67.0(3) . . ? C12 C11 U1 76.9(3) . . ? C15 C11 U1 79.9(3) . . ? Re3 C11 U1 119.5(2) . . ? C12 C11 H11 126.6 . . ? C15 C11 H11 126.6 . . ? Re3 C11 H11 130.8 . . ? U1 C11 H11 109.7 . . ? C11 C12 C13 108.1(4) . . ? C11 C12 Re3 73.5(3) . . ? C13 C12 Re3 72.2(3) . . ? C11 C12 U1 72.7(3) . . ? C13 C12 U1 73.9(3) . . ? Re3 C12 U1 120.6(2) . . ? C11 C12 H12 125.9 . . ? C13 C12 H12 125.9 . . ? Re3 C12 H12 120.1 . . ? U1 C12 H12 119.3 . . ? C14 C13 C12 107.7(4) . . ? C14 C13 Re3 72.0(3) . . ? C12 C13 Re3 67.7(3) . . ? C14 C13 U1 75.5(3) . . ? C12 C13 U1 75.5(3) . . ? Re3 C13 U1 119.0(2) . . ? C14 C13 H13 126.2 . . ? C12 C13 H13 126.2 . . ? Re3 C13 H13 125.7 . . ? U1 C13 H13 115.2 . . ? C13 C14 C15 108.4(5) . . ? C13 C14 Re3 69.7(3) . . ? C15 C14 Re3 67.0(3) . . ? C13 C14 U1 74.6(3) . . ? C15 C14 U1 78.4(3) . . ? Re3 C14 U1 117.5(2) . . ? C13 C14 H14 125.8 . . ? C15 C14 H14 125.8 . . ? Re3 C14 H14 129.1 . . ? U1 C14 H14 113.5 . . ? C14 C15 C11 107.9(4) . . ? C14 C15 Re3 73.7(3) . . ? C11 C15 Re3 73.3(3) . . ? C14 C15 U1 71.8(3) . . ? C11 C15 U1 69.9(3) . . ? Re3 C15 U1 117.2(2) . . ? C14 C15 H15 126.1 . . ? C11 C15 H15 126.1 . . ? Re3 C15 H15 118.9 . . ? U1 C15 H15 123.9 . . ? N1 C16 C17 121.9(4) . . ? N1 C16 C19 120.0(4) . . ? C17 C16 C19 118.1(4) . . ? C16 C17 C18 127.7(5) . . ? C16 C17 H17 116.1 . . ? C18 C17 H17 116.1 . . ? N2 C18 C17 122.9(4) . . ? N2 C18 C20 120.0(4) . . ? C17 C18 C20 117.0(4) . . ? C16 C19 H19A 109.5 . . ? C16 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C16 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C18 C20 H20A 109.5 . . ? C18 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C18 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 C26 122.0(4) . . ? C22 C21 N1 119.8(4) . . ? C26 C21 N1 118.2(4) . . ? C23 C22 C21 117.8(5) . . ? C23 C22 C27 119.6(5) . . ? C21 C22 C27 122.6(4) . . ? C24 C23 C22 121.0(5) . . ? C24 C23 H23 119.5 . . ? C22 C23 H23 119.5 . . ? C23 C24 C25 120.0(5) . . ? C23 C24 H24 120.0 . . ? C25 C24 H24 120.0 . . ? C24 C25 C26 122.2(5) . . ? C24 C25 H25 118.9 . . ? C26 C25 H25 118.9 . . ? C25 C26 C21 117.0(5) . . ? C25 C26 C30 121.2(5) . . ? C21 C26 C30 121.8(4) . . ? C22 C27 C29 112.1(4) . . ? C22 C27 C28 112.3(4) . . ? C29 C27 C28 108.7(4) . . ? C22 C27 H27 107.9 . . ? C29 C27 H27 107.9 . . ? C28 C27 H27 107.9 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C26 C30 C32 113.8(4) . . ? C26 C30 C31 112.2(4) . . ? C32 C30 C31 108.4(4) . . ? C26 C30 H30 107.4 . . ? C32 C30 H30 107.4 . . ? C31 C30 H30 107.4 . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C38 C33 C34 121.2(5) . . ? C38 C33 N2 119.8(4) . . ? C34 C33 N2 118.9(4) . . ? C35 C34 C33 117.9(5) . . ? C35 C34 C39 120.1(5) . . ? C33 C34 C39 121.9(5) . . ? C34 C35 C36 122.0(5) . . ? C34 C35 H35 119.0 . . ? C36 C35 H35 119.0 . . ? C37 C36 C35 119.7(5) . . ? C37 C36 H36 120.2 . . ? C35 C36 H36 120.2 . . ? C36 C37 C38 121.0(5) . . ? C36 C37 H37 119.5 . . ? C38 C37 H37 119.5 . . ? C33 C38 C37 118.2(5) . . ? C33 C38 C42 122.3(5) . . ? C37 C38 C42 119.6(5) . . ? C34 C39 C41 112.5(6) . . ? C34 C39 C40 111.1(6) . . ? C41 C39 C40 107.5(5) . . ? C34 C39 H39 108.5 . . ? C41 C39 H39 108.5 . . ? C40 C39 H39 108.5 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C39 C41 H41A 109.5 . . ? C39 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C39 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C44 C42 C43 110.4(5) . . ? C44 C42 C38 112.8(5) . . ? C43 C42 C38 110.2(5) . . ? C44 C42 H42 107.7 . . ? C43 C42 H42 107.7 . . ? C38 C42 H42 107.7 . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C42 C44 H44A 109.5 . . ? C42 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C42 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? N3 C45 C46 122.9(4) . . ? N3 C45 C48 120.3(4) . . ? C46 C45 C48 116.8(4) . . ? C47 C46 C45 128.4(4) . . ? C47 C46 H46 115.8 . . ? C45 C46 H46 115.8 . . ? N4 C47 C46 122.3(4) . . ? N4 C47 C49 120.4(4) . . ? C46 C47 C49 117.4(4) . . ? C45 C48 H48A 109.5 . . ? C45 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C45 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C55 C50 C51 120.6(4) . . ? C55 C50 N3 120.1(4) . . ? C51 C50 N3 119.3(4) . . ? C52 C51 C50 118.4(4) . . ? C52 C51 C56 120.0(4) . . ? C50 C51 C56 121.6(4) . . ? C53 C52 C51 121.6(5) . . ? C53 C52 H52 119.2 . . ? C51 C52 H52 119.2 . . ? C52 C53 C54 119.6(5) . . ? C52 C53 H53 120.2 . . ? C54 C53 H53 120.2 . . ? C53 C54 C55 121.4(5) . . ? C53 C54 H54 119.3 . . ? C55 C54 H54 119.3 . . ? C54 C55 C50 118.4(4) . . ? C54 C55 C59 119.4(4) . . ? C50 C55 C59 122.2(4) . . ? C51 C56 C58 111.7(4) . . ? C51 C56 C57 113.2(4) . . ? C58 C56 C57 110.0(4) . . ? C51 C56 H56 107.2 . . ? C58 C56 H56 107.2 . . ? C57 C56 H56 107.2 . . ? C56 C57 H57A 109.5 . . ? C56 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C56 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C56 C58 H58A 109.5 . . ? C56 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C56 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C55 C59 C60 111.1(4) . . ? C55 C59 C61 111.8(4) . . ? C60 C59 C61 110.2(4) . . ? C55 C59 H59 107.8 . . ? C60 C59 H59 107.8 . . ? C61 C59 H59 107.8 . . ? C59 C60 H60A 109.5 . . ? C59 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C59 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C59 C61 H61A 109.5 . . ? C59 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C59 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C67 C62 C63 121.0(4) . . ? C67 C62 N4 120.8(4) . . ? C63 C62 N4 118.1(4) . . ? C64 C63 C62 118.4(5) . . ? C64 C63 C68 120.3(5) . . ? C62 C63 C68 121.3(4) . . ? C65 C64 C63 121.5(5) . . ? C65 C64 H64 119.3 . . ? C63 C64 H64 119.3 . . ? C64 C65 C66 119.2(5) . . ? C64 C65 H65 120.4 . . ? C66 C65 H65 120.4 . . ? C65 C66 C67 121.6(5) . . ? C65 C66 H66 119.2 . . ? C67 C66 H66 119.2 . . ? C66 C67 C62 118.4(4) . . ? C66 C67 C71 119.2(4) . . ? C62 C67 C71 122.4(4) . . ? C69 C68 C63 112.7(5) . . ? C69 C68 C70 108.6(5) . . ? C63 C68 C70 113.8(5) . . ? C69 C68 H68 107.1 . . ? C63 C68 H68 107.1 . . ? C70 C68 H68 107.1 . . ? C68 C69 H69A 109.5 . . ? C68 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C68 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C68 C70 H70A 109.5 . . ? C68 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C68 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C73 C71 C72 109.2(4) . . ? C73 C71 C67 111.9(4) . . ? C72 C71 C67 111.7(4) . . ? C73 C71 H71 108.0 . . ? C72 C71 H71 108.0 . . ? C67 C71 H71 108.0 . . ? C71 C72 H72A 109.5 . . ? C71 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C71 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C71 C73 H73A 109.5 . . ? C71 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C71 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? N5 C74 C75 123.2(4) . . ? N5 C74 C77 120.1(4) . . ? C75 C74 C77 116.7(4) . . ? C76 C75 C74 128.6(4) . . ? C76 C75 H75 115.7 . . ? C74 C75 H75 115.7 . . ? N6 C76 C75 122.1(4) . . ? N6 C76 C78 121.0(4) . . ? C75 C76 C78 116.9(4) . . ? C74 C77 H77A 109.5 . . ? C74 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C74 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C76 C78 H78A 109.5 . . ? C76 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C76 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C84 C79 C80 120.2(4) . . ? C84 C79 N5 121.5(4) . . ? C80 C79 N5 118.2(4) . . ? C81 C80 C79 118.0(5) . . ? C81 C80 C85 120.1(5) . . ? C79 C80 C85 122.0(4) . . ? C82 C81 C80 122.4(5) . . ? C82 C81 H81 118.8 . . ? C80 C81 H81 118.8 . . ? C81 C82 C83 119.1(5) . . ? C81 C82 H82 120.5 . . ? C83 C82 H82 120.5 . . ? C84 C83 C82 121.8(5) . . ? C84 C83 H83 119.1 . . ? C82 C83 H83 119.1 . . ? C83 C84 C79 118.5(5) . . ? C83 C84 C88 119.5(5) . . ? C79 C84 C88 121.9(5) . . ? C87 C85 C80 112.6(5) . . ? C87 C85 C86 108.8(5) . . ? C80 C85 C86 109.8(5) . . ? C87 C85 H85 108.5 . . ? C80 C85 H85 108.5 . . ? C86 C85 H85 108.5 . . ? C85 C86 H86A 109.5 . . ? C85 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C85 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C85 C87 H87A 109.5 . . ? C85 C87 H87B 109.5 . . ? H87A C87 H87B 109.5 . . ? C85 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? C84 C88 C90 110.1(4) . . ? C84 C88 C89 112.4(5) . . ? C90 C88 C89 108.9(5) . . ? C84 C88 H88 108.5 . . ? C90 C88 H88 108.5 . . ? C89 C88 H88 108.5 . . ? C88 C89 H89A 109.5 . . ? C88 C89 H89B 109.5 . . ? H89A C89 H89B 109.5 . . ? C88 C89 H89C 109.5 . . ? H89A C89 H89C 109.5 . . ? H89B C89 H89C 109.5 . . ? C88 C90 H90A 109.5 . . ? C88 C90 H90B 109.5 . . ? H90A C90 H90B 109.5 . . ? C88 C90 H90C 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? C96 C91 C92 121.0(4) . . ? C96 C91 N6 119.8(4) . . ? C92 C91 N6 119.0(4) . . ? C93 C92 C91 118.0(5) . . ? C93 C92 C100 120.6(5) . . ? C91 C92 C100 121.4(4) . . ? C94 C93 C92 120.9(5) . . ? C94 C93 H93 119.5 . . ? C92 C93 H93 119.5 . . ? C95 C94 C93 120.4(5) . . ? C95 C94 H94 119.8 . . ? C93 C94 H94 119.8 . . ? C94 C95 C96 120.9(5) . . ? C94 C95 H95 119.6 . . ? C96 C95 H95 119.6 . . ? C95 C96 C91 118.8(5) . . ? C95 C96 C97 119.0(5) . . ? C91 C96 C97 122.2(4) . . ? C96 C97 C98 112.4(4) . . ? C96 C97 C99 111.2(4) . . ? C98 C97 C99 110.6(5) . . ? C96 C97 H97 107.5 . . ? C98 C97 H97 107.5 . . ? C99 C97 H97 107.5 . . ? C97 C98 H98A 109.5 . . ? C97 C98 H98B 109.5 . . ? H98A C98 H98B 109.5 . . ? C97 C98 H98C 109.5 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? C97 C99 H99A 109.5 . . ? C97 C99 H99B 109.5 . . ? H99A C99 H99B 109.5 . . ? C97 C99 H99C 109.5 . . ? H99A C99 H99C 109.5 . . ? H99B C99 H99C 109.5 . . ? C92 C100 C101 113.6(4) . . ? C92 C100 C102 110.4(5) . . ? C101 C100 C102 109.3(5) . . ? C92 C100 H100 107.8 . . ? C101 C100 H100 107.8 . . ? C102 C100 H100 107.8 . . ? C100 C101 H10A 109.5 . . ? C100 C101 H10B 109.5 . . ? H10A C101 H10B 109.5 . . ? C100 C101 H10C 109.5 . . ? H10A C101 H10C 109.5 . . ? H10B C101 H10C 109.5 . . ? C100 C102 H10D 109.5 . . ? C100 C102 H10E 109.5 . . ? H10D C102 H10E 109.5 . . ? C100 C102 H10F 109.5 . . ? H10D C102 H10F 109.5 . . ? H10E C102 H10F 109.5 . . ? C108 C107 H10O 109.5 . . ? C108 C107 H10P 109.5 . . ? H10O C107 H10P 109.5 . . ? C108 C107 H10Q 109.5 . . ? H10O C107 H10Q 109.5 . . ? H10P C107 H10Q 109.5 . . ? C109 C108 C107 117.8(8) . . ? C109 C108 H10R 107.9 . . ? C107 C108 H10R 107.9 . . ? C109 C108 H10S 107.9 . . ? C107 C108 H10S 107.9 . . ? H10R C108 H10S 107.2 . . ? C108 C109 C110 115.9(7) . . ? C108 C109 H10T 108.3 . . ? C110 C109 H10T 108.3 . . ? C108 C109 H10U 108.3 . . ? C110 C109 H10U 108.3 . . ? H10T C109 H10U 107.4 . . ? C111 C110 C109 114.0(7) . . ? C111 C110 H11A 108.8 . . ? C109 C110 H11A 108.8 . . ? C111 C110 H11B 108.8 . . ? C109 C110 H11B 108.8 . . ? H11A C110 H11B 107.7 . . ? C110 C111 C112 111.9(8) . . ? C110 C111 H11C 109.2 . . ? C112 C111 H11C 109.2 . . ? C110 C111 H11D 109.2 . . ? C112 C111 H11D 109.2 . . ? H11C C111 H11D 107.9 . . ? C111 C112 H11E 109.5 . . ? C111 C112 H11F 109.5 . . ? H11E C112 H11F 109.5 . . ? C111 C112 H11G 109.5 . . ? H11E C112 H11G 109.5 . . ? H11F C112 H11G 109.5 . . ? C16 N1 C21 116.3(4) . . ? C16 N1 Re1 130.7(3) . . ? C21 N1 Re1 112.9(3) . . ? C18 N2 C33 118.9(4) . . ? C18 N2 Re1 130.0(3) . . ? C33 N2 Re1 111.2(3) . . ? C45 N3 C50 117.2(4) . . ? C45 N3 Re2 128.9(3) . . ? C50 N3 Re2 113.9(3) . . ? C47 N4 C62 118.2(4) . . ? C47 N4 Re2 129.6(3) . . ? C62 N4 Re2 112.1(3) . . ? C74 N5 C79 117.0(4) . . ? C74 N5 Re3 128.2(3) . . ? C79 N5 Re3 114.3(3) . . ? C76 N6 C91 117.6(4) . . ? C76 N6 Re3 129.4(3) . . ? C91 N6 Re3 112.7(3) . . ? C203 O1 C206 108.4(4) . . ? C103 O1 C106 108.4(4) . . ? C203 O1 U1 123.6(3) . . ? C103 O1 U1 123.6(3) . . ? C206 O1 U1 123.1(4) . . ? C106 O1 U1 123.1(4) . . ? N1 Re1 N2 86.25(15) . . ? N1 Re1 C2 126.84(17) . . ? N2 Re1 C2 128.30(17) . . ? N1 Re1 C5 110.53(17) . . ? N2 Re1 C5 143.94(18) . . ? C2 Re1 C5 67.08(18) . . ? N1 Re1 C4 144.84(17) . . ? N2 Re1 C4 110.78(17) . . ? C2 Re1 C4 66.65(18) . . ? C5 Re1 C4 39.36(18) . . ? N1 Re1 C1 103.03(17) . . ? N2 Re1 C1 168.27(17) . . ? C2 Re1 C1 40.08(17) . . ? C5 Re1 C1 38.98(19) . . ? C4 Re1 C1 65.43(18) . . ? N1 Re1 C3 166.16(17) . . ? N2 Re1 C3 104.80(16) . . ? C2 Re1 C3 39.45(18) . . ? C5 Re1 C3 65.17(18) . . ? C4 Re1 C3 38.54(18) . . ? C1 Re1 C3 65.02(18) . . ? N4 Re2 N3 87.19(15) . . ? N4 Re2 C8 127.97(18) . . ? N3 Re2 C8 127.95(17) . . ? N4 Re2 C10 141.49(17) . . ? N3 Re2 C10 111.33(17) . . ? C8 Re2 C10 66.92(18) . . ? N4 Re2 C6 107.15(17) . . ? N3 Re2 C6 145.30(17) . . ? C8 Re2 C6 67.29(17) . . ? C10 Re2 C6 40.16(19) . . ? N4 Re2 C7 101.81(17) . . ? N3 Re2 C7 167.85(16) . . ? C8 Re2 C7 39.91(18) . . ? C10 Re2 C7 66.34(18) . . ? C6 Re2 C7 39.44(17) . . ? N4 Re2 C9 166.54(17) . . ? N3 Re2 C9 105.28(17) . . ? C8 Re2 C9 39.60(18) . . ? C10 Re2 C9 38.23(18) . . ? C6 Re2 C9 65.33(18) . . ? C7 Re2 C9 65.13(18) . . ? N6 Re3 N5 88.22(15) . . ? N6 Re3 C12 133.79(19) . . ? N5 Re3 C12 116.97(18) . . ? N6 Re3 C15 134.5(2) . . ? N5 Re3 C15 119.94(19) . . ? C12 Re3 C15 67.4(2) . . ? N6 Re3 C13 103.72(17) . . ? N5 Re3 C13 155.1(2) . . ? C12 Re3 C13 40.1(2) . . ? C15 Re3 C13 66.3(2) . . ? N6 Re3 C11 168.82(17) . . ? N5 Re3 C11 102.91(17) . . ? C12 Re3 C11 39.4(2) . . ? C15 Re3 C11 39.7(2) . . ? C13 Re3 C11 65.60(19) . . ? N6 Re3 C14 104.85(18) . . ? N5 Re3 C14 158.41(19) . . ? C12 Re3 C14 65.9(2) . . ? C15 Re3 C14 39.3(2) . . ? C13 Re3 C14 38.3(2) . . ? C11 Re3 C14 64.9(2) . . ? O1 U1 C7 79.48(13) . . ? O1 U1 C11 74.11(13) . . ? C7 U1 C11 124.61(15) . . ? O1 U1 C1 71.07(13) . . ? C7 U1 C1 95.43(15) . . ? C11 U1 C1 119.46(16) . . ? O1 U1 C3 119.60(13) . . ? C7 U1 C3 89.44(15) . . ? C11 U1 C3 145.87(15) . . ? C1 U1 C3 50.99(14) . . ? O1 U1 C13 113.00(14) . . ? C7 U1 C13 160.49(16) . . ? C11 U1 C13 50.85(15) . . ? C1 U1 C13 102.74(15) . . ? C3 U1 C13 96.44(14) . . ? O1 U1 C14 124.67(13) . . ? C7 U1 C14 130.66(16) . . ? C11 U1 C14 50.59(16) . . ? C1 U1 C14 131.43(17) . . ? C3 U1 C14 107.34(16) . . ? C13 U1 C14 29.92(17) . . ? O1 U1 C12 82.59(14) . . ? C7 U1 C12 153.71(16) . . ? C11 U1 C12 30.42(16) . . ? C1 U1 C12 96.75(15) . . ? C3 U1 C12 116.23(16) . . ? C13 U1 C12 30.62(16) . . ? C14 U1 C12 49.73(16) . . ? O1 U1 C6 75.13(12) . . ? C7 U1 C6 30.79(13) . . ? C11 U1 C6 94.80(15) . . ? C1 U1 C6 120.93(15) . . ? C3 U1 C6 118.43(14) . . ? C13 U1 C6 135.02(15) . . ? C14 U1 C6 107.62(17) . . ? C12 U1 C6 125.13(15) . . ? O1 U1 C9 124.82(13) . . ? C7 U1 C9 51.21(14) . . ? C11 U1 C9 111.68(16) . . ? C1 U1 C9 128.84(14) . . ? C3 U1 C9 86.78(15) . . ? C13 U1 C9 110.39(16) . . ? C14 U1 C9 82.99(16) . . ? C12 U1 C9 130.89(15) . . ? C6 U1 C9 50.03(14) . . ? O1 U1 C2 90.28(12) . . ? C7 U1 C2 75.41(14) . . ? C11 U1 C2 150.04(16) . . ? C1 U1 C2 30.72(13) . . ? C3 U1 C2 30.34(14) . . ? C13 U1 C2 117.82(14) . . ? C14 U1 C2 136.48(16) . . ? C12 U1 C2 123.93(15) . . ? C6 U1 C2 105.89(14) . . ? C9 U1 C2 98.25(14) . . ? O1 U1 C8 109.61(13) . . ? C7 U1 C8 30.45(14) . . ? C11 U1 C8 137.36(16) . . ? C1 U1 C8 100.81(14) . . ? C3 U1 C8 71.06(14) . . ? C13 U1 C8 135.99(16) . . ? C14 U1 C8 112.12(15) . . ? C12 U1 C8 161.12(15) . . ? C6 U1 C8 49.24(13) . . ? C9 U1 C8 30.23(14) . . ? C2 U1 C8 71.71(13) . . ? O1 C103 C104 111.1(6) . . ? O1 C103 H10G 109.4 . . ? C104 C103 H10G 109.4 . . ? O1 C103 H10H 109.4 . . ? C104 C103 H10H 109.4 . . ? H10G C103 H10H 108.0 . . ? C103 C104 C105 100.6(8) . . ? C103 C104 H10I 111.7 . . ? C105 C104 H10I 111.7 . . ? C103 C104 H10J 111.7 . . ? C105 C104 H10J 111.7 . . ? H10I C104 H10J 109.4 . . ? C106 C105 C104 106.9(8) . . ? C106 C105 H10K 110.4 . . ? C104 C105 H10K 110.4 . . ? C106 C105 H10L 110.4 . . ? C104 C105 H10L 110.4 . . ? H10K C105 H10L 108.6 . . ? O1 C106 C105 105.4(7) . . ? O1 C106 H10M 110.7 . . ? C105 C106 H10M 110.7 . . ? O1 C106 H10N 110.7 . . ? C105 C106 H10N 110.7 . . ? H10M C106 H10N 108.8 . . ? O1 C203 C204 100.3(11) . . ? O1 C203 H20D 111.7 . . ? C204 C203 H20D 111.7 . . ? O1 C203 H20E 111.7 . . ? C204 C203 H20E 111.7 . . ? H20D C203 H20E 109.5 . . ? C203 C204 C205 107(2) . . ? C203 C204 H20F 110.3 . . ? C205 C204 H20F 110.3 . . ? C203 C204 H20G 110.3 . . ? C205 C204 H20G 110.3 . . ? H20F C204 H20G 108.6 . . ? C206 C205 C204 91.1(17) . . ? C206 C205 H20H 113.4 . . ? C204 C205 H20H 113.4 . . ? C206 C205 H20I 113.4 . . ? C204 C205 H20I 113.4 . . ? H20H C205 H20I 110.7 . . ? O1 C206 C205 111.2(12) . . ? O1 C206 H20J 109.4 . . ? C205 C206 H20J 109.4 . . ? O1 C206 H20K 109.4 . . ? C205 C206 H20K 109.4 . . ? H20J C206 H20K 108.0 . . ? _refine_diff_density_max 2.853 _refine_diff_density_min -1.953 _refine_diff_density_rms 0.177 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL shelxt_a.res in P-1 CELL 0.71073 13.1634 16.7458 25.5150 98.327 90.663 109.671 ZERR 2.00 0.0004 0.0005 0.0008 0.002 0.002 0.001 LATT 1 SFAC C H N O RE U UNIT 224 320 12 2 6 2 MERG 2 OMIT 0 0 1 OMIT -3 -1 5 EXYZ C103 C203 EXYZ C106 C206 EADP C103 C203 EADP C104 C204 EADP C105 C205 EADP C106 C206 DFIX 1.53 C103 C104 DFIX 1.53 C104 C105 DFIX 1.53 C204 C205 DFIX 1.53 C205 C206 FMAP 2 PLAN 60 SIZE 0.120 0.180 0.280 ACTA 50.00 BOND $H LIST 4 WPDB -2 L.S. 6 TEMP -173.00 WGHT 0.044800 14.590700 FVAR 0.05133 0.69049 C1 1 0.870630 0.510968 0.765463 11.00000 0.01460 0.01671 = 0.02580 0.00167 -0.00055 0.00599 AFIX 43 H1 2 0.940207 0.516673 0.779656 11.00000 -1.20000 AFIX 0 C2 1 0.773403 0.501891 0.794968 11.00000 0.01806 0.01547 = 0.01231 0.00043 0.00183 0.00525 AFIX 43 H2 2 0.770564 0.509160 0.832481 11.00000 -1.20000 AFIX 0 C3 1 0.682272 0.479785 0.756469 11.00000 0.01826 0.01660 = 0.02607 0.00305 0.00026 0.00733 AFIX 43 H3 2 0.608067 0.461814 0.763816 11.00000 -1.20000 AFIX 0 C4 1 0.724684 0.490021 0.705189 11.00000 0.02124 0.01577 = 0.01667 -0.00029 0.00004 0.00788 AFIX 43 H4 2 0.683771 0.484829 0.673176 11.00000 -1.20000 AFIX 0 C5 1 0.840250 0.509562 0.710791 11.00000 0.02102 0.01781 = 0.02192 0.00086 0.01076 0.00795 AFIX 43 H5 2 0.888249 0.519788 0.683040 11.00000 -1.20000 AFIX 0 C6 1 0.712428 0.227448 0.809303 11.00000 0.01435 0.02099 = 0.02164 0.01040 0.00635 0.00720 AFIX 43 H6 2 0.767215 0.203805 0.814798 11.00000 -1.20000 AFIX 0 C7 1 0.708925 0.309687 0.835725 11.00000 0.01368 0.01857 = 0.01437 0.00139 0.00176 0.00079 AFIX 43 H7 2 0.763270 0.351453 0.859632 11.00000 -1.20000 AFIX 0 C8 1 0.606052 0.315520 0.818420 11.00000 0.01604 0.02005 = 0.02012 0.00618 0.01154 0.00820 AFIX 43 H8 2 0.576149 0.357387 0.833282 11.00000 -1.20000 AFIX 0 C9 1 0.556534 0.245751 0.774154 11.00000 0.01805 0.02879 = 0.01201 0.00967 0.00386 0.00424 AFIX 43 H9 2 0.496681 0.240079 0.750961 11.00000 -1.20000 AFIX 0 C10 1 0.615853 0.187892 0.772677 11.00000 0.02247 0.01669 = 0.01191 0.00254 0.00509 -0.00001 AFIX 43 H10 2 0.595937 0.132810 0.751430 11.00000 -1.20000 AFIX 0 C11 1 0.823252 0.242682 0.662060 11.00000 0.03426 0.03840 = 0.01127 -0.00613 -0.00380 0.02556 AFIX 43 H11 2 0.877874 0.227008 0.678000 11.00000 -1.20000 AFIX 0 C12 1 0.838658 0.319370 0.638954 11.00000 0.01946 0.03029 = 0.01661 -0.00501 0.01159 0.00036 AFIX 43 H12 2 0.906208 0.359585 0.632582 11.00000 -1.20000 AFIX 0 C13 1 0.732346 0.324394 0.627075 11.00000 0.05120 0.02319 = 0.01278 0.00079 0.00284 0.02484 AFIX 43 H13 2 0.718571 0.370051 0.613652 11.00000 -1.20000 AFIX 0 C14 1 0.652966 0.248433 0.639254 11.00000 0.01963 0.05124 = 0.01630 -0.00460 0.00231 0.01394 AFIX 43 H14 2 0.576932 0.235751 0.636661 11.00000 -1.20000 AFIX 0 C15 1 0.707837 0.193989 0.656219 11.00000 0.04168 0.01895 = 0.01536 0.00058 0.01713 0.00101 AFIX 43 H15 2 0.674510 0.136630 0.662449 11.00000 -1.20000 AFIX 0 C16 1 0.936058 0.802905 0.781062 11.00000 0.01917 0.01764 = 0.01594 0.00243 0.00257 0.00485 C17 1 0.844406 0.826197 0.780898 11.00000 0.02270 0.01512 = 0.02574 0.00247 0.00157 0.00510 AFIX 43 H17 2 0.855980 0.885788 0.789964 11.00000 -1.20000 AFIX 0 C18 1 0.737864 0.772832 0.769072 11.00000 0.01922 0.02149 = 0.02480 0.00376 0.00125 0.00800 C19 1 1.044450 0.873197 0.794377 11.00000 0.02118 0.01666 = 0.03044 0.00323 0.00133 0.00471 AFIX 137 H19A 2 1.074673 0.868689 0.828659 11.00000 -1.50000 H19B 2 1.035369 0.929269 0.796371 11.00000 -1.50000 H19C 2 1.093671 0.867266 0.766743 11.00000 -1.50000 AFIX 0 C20 1 0.653528 0.815186 0.769979 11.00000 0.02219 0.02011 = 0.05074 0.00067 0.00275 0.01052 AFIX 137 H20A 2 0.585552 0.773948 0.752593 11.00000 -1.50000 H20B 2 0.677986 0.864609 0.751098 11.00000 -1.50000 H20C 2 0.642092 0.834599 0.806836 11.00000 -1.50000 AFIX 0 C21 1 1.032271 0.704771 0.765875 11.00000 0.01050 0.01519 = 0.02266 0.00245 0.00082 0.00388 C22 1 1.087923 0.697962 0.811442 11.00000 0.01617 0.01809 = 0.02121 -0.00006 -0.00071 0.00402 C23 1 1.182879 0.678461 0.804702 11.00000 0.01944 0.02378 = 0.02950 0.00179 -0.00532 0.00693 AFIX 43 H23 2 1.221773 0.673076 0.834812 11.00000 -1.20000 AFIX 0 C24 1 1.220757 0.666958 0.754987 11.00000 0.01483 0.03384 = 0.04105 -0.00214 0.00366 0.01151 AFIX 43 H24 2 1.284911 0.653214 0.751009 11.00000 -1.20000 AFIX 0 C25 1 1.165403 0.675425 0.711004 11.00000 0.01680 0.02997 = 0.03023 -0.00088 0.00876 0.00505 AFIX 43 H25 2 1.193383 0.668402 0.677155 11.00000 -1.20000 AFIX 0 C26 1 1.070463 0.693813 0.714579 11.00000 0.01619 0.01924 = 0.02134 0.00014 0.00389 0.00185 C27 1 1.049568 0.711905 0.866954 11.00000 0.02297 0.02402 = 0.01740 0.00001 -0.00328 0.00841 AFIX 13 H27 2 0.991747 0.737866 0.864809 11.00000 -1.20000 AFIX 0 C28 1 1.140820 0.774007 0.906609 11.00000 0.03082 0.02222 = 0.02592 -0.00088 -0.00470 0.00426 AFIX 137 H28A 2 1.194332 0.746913 0.912805 11.00000 -1.50000 H28B 2 1.110467 0.787677 0.940227 11.00000 -1.50000 H28C 2 1.175697 0.826929 0.892017 11.00000 -1.50000 AFIX 0 C29 1 1.001175 0.627663 0.888762 11.00000 0.03625 0.02885 = 0.01658 0.00169 -0.00610 -0.00041 AFIX 137 H29A 2 0.936189 0.590886 0.866754 11.00000 -1.50000 H29B 2 0.982048 0.639817 0.925332 11.00000 -1.50000 H29C 2 1.054259 0.598272 0.888182 11.00000 -1.50000 AFIX 0 C30 1 1.010044 0.700762 0.665660 11.00000 0.02199 0.02743 = 0.01683 0.00395 0.00407 0.00629 AFIX 13 H30 2 0.931262 0.680154 0.672015 11.00000 -1.20000 AFIX 0 C31 1 1.040672 0.794238 0.655496 11.00000 0.04768 0.04399 = 0.02487 0.01180 0.00416 0.01363 AFIX 137 H31A 2 1.016681 0.827837 0.684263 11.00000 -1.50000 H31B 2 1.005528 0.795202 0.621638 11.00000 -1.50000 H31C 2 1.119283 0.819116 0.654124 11.00000 -1.50000 AFIX 0 C32 1 1.025363 0.645763 0.615187 11.00000 0.03599 0.03843 = 0.02046 -0.00064 0.00538 0.01430 AFIX 137 H32A 2 1.096957 0.673183 0.602606 11.00000 -1.50000 H32B 2 0.969582 0.640112 0.587747 11.00000 -1.50000 H32C 2 1.019374 0.588721 0.622836 11.00000 -1.50000 AFIX 0 C33 1 0.596309 0.637251 0.742553 11.00000 0.01198 0.01914 = 0.02569 0.00308 0.00326 0.00787 C34 1 0.562574 0.616370 0.688067 11.00000 0.01768 0.03075 = 0.02257 0.00813 0.00037 0.00798 C35 1 0.459036 0.560308 0.673666 11.00000 0.02477 0.04065 = 0.02237 0.00114 -0.00225 0.01116 AFIX 43 H35 2 0.435426 0.544924 0.637114 11.00000 -1.20000 AFIX 0 C36 1 0.388046 0.525567 0.711073 11.00000 0.01590 0.03417 = 0.04098 0.00785 -0.00199 0.00163 AFIX 43 H36 2 0.317377 0.486648 0.699983 11.00000 -1.20000 AFIX 0 C37 1 0.420584 0.547765 0.763904 11.00000 0.01718 0.04004 = 0.03562 0.01210 0.01184 0.00875 AFIX 43 H37 2 0.372024 0.523922 0.789352 11.00000 -1.20000 AFIX 0 C38 1 0.525204 0.605550 0.781145 11.00000 0.01658 0.03040 = 0.02479 0.00564 0.00596 0.01389 C39 1 0.634549 0.656701 0.646370 11.00000 0.02413 0.07084 = 0.02638 0.01711 -0.00015 -0.00208 AFIX 13 H39 2 0.709674 0.685973 0.662888 11.00000 -1.20000 AFIX 0 C40 1 0.596319 0.723670 0.625244 11.00000 0.16678 0.03058 = 0.03517 0.01021 0.02439 0.01572 AFIX 137 H40A 2 0.523800 0.695497 0.607675 11.00000 -1.50000 H40B 2 0.646413 0.750912 0.599723 11.00000 -1.50000 H40C 2 0.594304 0.767410 0.654828 11.00000 -1.50000 AFIX 0 C41 1 0.637502 0.590613 0.598885 11.00000 0.10372 0.11525 = 0.03528 0.04493 0.03924 0.08647 AFIX 137 H41A 2 0.655926 0.544271 0.611433 11.00000 -1.50000 H41B 2 0.692047 0.618389 0.575295 11.00000 -1.50000 H41C 2 0.566428 0.566802 0.579480 11.00000 -1.50000 AFIX 0 C42 1 0.557150 0.632025 0.840599 11.00000 0.02120 0.04394 = 0.02227 0.00294 0.00820 0.01505 AFIX 13 H42 2 0.634595 0.670380 0.844790 11.00000 -1.20000 AFIX 0 C43 1 0.489854 0.683436 0.866541 11.00000 0.05321 0.05005 = 0.03165 0.00238 0.01095 0.03266 AFIX 137 H43A 2 0.413659 0.646691 0.864080 11.00000 -1.50000 H43B 2 0.497636 0.732566 0.848262 11.00000 -1.50000 H43C 2 0.515024 0.704086 0.903951 11.00000 -1.50000 AFIX 0 C44 1 0.547423 0.556556 0.868496 11.00000 0.07653 0.06242 = 0.02603 0.00495 0.01807 0.05442 AFIX 137 H44A 2 0.563469 0.576514 0.906712 11.00000 -1.50000 H44B 2 0.598777 0.529020 0.854798 11.00000 -1.50000 H44C 2 0.473701 0.515087 0.862109 11.00000 -1.50000 AFIX 0 C45 1 0.378436 0.084297 0.903834 11.00000 0.01660 0.01564 = 0.01425 0.00019 0.00337 0.00439 C46 1 0.438853 0.102512 0.952108 11.00000 0.01552 0.02141 = 0.01634 0.00890 0.00567 0.00333 AFIX 43 H46 2 0.400926 0.078266 0.980661 11.00000 -1.20000 AFIX 0 C47 1 0.547093 0.151427 0.963793 11.00000 0.01713 0.02385 = 0.01333 0.00743 0.00488 0.00759 C48 1 0.261383 0.026528 0.902341 11.00000 0.01667 0.02658 = 0.02203 0.00702 0.00479 -0.00085 AFIX 137 H48A 2 0.214985 0.061792 0.907173 11.00000 -1.50000 H48B 2 0.252012 -0.008216 0.930879 11.00000 -1.50000 H48C 2 0.241444 -0.011354 0.868006 11.00000 -1.50000 AFIX 0 C49 1 0.593059 0.159493 1.019842 11.00000 0.02200 0.03332 = 0.01399 0.00763 0.00403 0.00690 AFIX 137 H49A 2 0.667938 0.160646 1.018874 11.00000 -1.50000 H49B 2 0.549739 0.110313 1.035978 11.00000 -1.50000 H49C 2 0.591212 0.212734 1.040905 11.00000 -1.50000 AFIX 0 C50 1 0.350992 0.087335 0.811933 11.00000 0.00894 0.01594 = 0.01652 0.00380 0.00110 0.00046 C51 1 0.362885 0.020102 0.775017 11.00000 0.01029 0.01643 = 0.01740 0.00269 0.00179 0.00126 C52 1 0.298543 -0.005950 0.727472 11.00000 0.02288 0.02164 = 0.01781 -0.00110 -0.00010 0.00635 AFIX 43 H52 2 0.305267 -0.051498 0.702466 11.00000 -1.20000 AFIX 0 C53 1 0.225825 0.032724 0.716040 11.00000 0.02303 0.03489 = 0.01581 0.00184 -0.00468 0.00774 AFIX 43 H53 2 0.184018 0.014861 0.683146 11.00000 -1.20000 AFIX 0 C54 1 0.213770 0.098197 0.752915 11.00000 0.01670 0.03015 = 0.02762 0.00510 -0.00056 0.01186 AFIX 43 H54 2 0.162402 0.124018 0.745110 11.00000 -1.20000 AFIX 0 C55 1 0.275379 0.126725 0.801036 11.00000 0.01154 0.02009 = 0.02052 0.00434 0.00151 0.00500 C56 1 0.443329 -0.023820 0.785936 11.00000 0.02100 0.02136 = 0.01969 -0.00081 0.00037 0.00844 AFIX 13 H56 2 0.506361 0.020383 0.807632 11.00000 -1.20000 AFIX 0 C57 1 0.487043 -0.058279 0.735310 11.00000 0.03391 0.03144 = 0.02716 0.00142 0.00485 0.01892 AFIX 137 H57A 2 0.429520 -0.107646 0.715527 11.00000 -1.50000 H57B 2 0.547554 -0.076108 0.744913 11.00000 -1.50000 H57C 2 0.511958 -0.013078 0.713176 11.00000 -1.50000 AFIX 0 C58 1 0.395800 -0.095853 0.818785 11.00000 0.04411 0.02703 = 0.03927 0.01037 0.00583 0.01728 AFIX 137 H58A 2 0.381529 -0.071303 0.853997 11.00000 -1.50000 H58B 2 0.447359 -0.125705 0.822533 11.00000 -1.50000 H58C 2 0.328103 -0.136641 0.800845 11.00000 -1.50000 AFIX 0 C59 1 0.259908 0.198721 0.839644 11.00000 0.01968 0.03362 = 0.02525 0.00158 0.00477 0.01415 AFIX 13 H59 2 0.300277 0.203037 0.873977 11.00000 -1.20000 AFIX 0 C60 1 0.306585 0.284646 0.819702 11.00000 0.03003 0.02827 = 0.05042 0.00207 0.00525 0.01614 AFIX 137 H60A 2 0.384495 0.298335 0.816456 11.00000 -1.50000 H60B 2 0.293841 0.329799 0.844904 11.00000 -1.50000 H60C 2 0.271378 0.280960 0.784945 11.00000 -1.50000 AFIX 0 C61 1 0.139515 0.180615 0.850703 11.00000 0.02843 0.04565 = 0.04100 0.00268 0.01304 0.02077 AFIX 137 H61A 2 0.099444 0.182164 0.818476 11.00000 -1.50000 H61B 2 0.133610 0.224422 0.879274 11.00000 -1.50000 H61C 2 0.109247 0.123792 0.861364 11.00000 -1.50000 AFIX 0 C62 1 0.724407 0.232640 0.941344 11.00000 0.01506 0.02257 = 0.00997 0.00203 0.00383 0.00309 C63 1 0.792687 0.186113 0.925503 11.00000 0.02031 0.02595 = 0.01464 0.00645 0.00180 0.00749 C64 1 0.904273 0.227162 0.935334 11.00000 0.01811 0.04144 = 0.02364 0.01113 0.00636 0.01570 AFIX 43 H64 2 0.951366 0.196129 0.925237 11.00000 -1.20000 AFIX 0 C65 1 0.947515 0.311732 0.959370 11.00000 0.01322 0.04233 = 0.02189 0.00524 0.00102 0.00228 AFIX 43 H65 2 1.023590 0.338973 0.965235 11.00000 -1.20000 AFIX 0 C66 1 0.878488 0.356478 0.974865 11.00000 0.02509 0.02667 = 0.01788 0.00133 0.00340 0.00080 AFIX 43 H66 2 0.908203 0.414672 0.991497 11.00000 -1.20000 AFIX 0 C67 1 0.766670 0.318169 0.966633 11.00000 0.01743 0.02296 = 0.01169 0.00464 0.00172 0.00519 C68 1 0.747141 0.092730 0.897860 11.00000 0.02353 0.02656 = 0.03540 0.00426 0.00555 0.01427 AFIX 13 H68 2 0.679903 0.086292 0.876484 11.00000 -1.20000 AFIX 0 C69 1 0.715070 0.029164 0.936912 11.00000 0.05887 0.03306 = 0.05275 0.01375 0.02447 0.02426 AFIX 137 H69A 2 0.777938 0.036929 0.960604 11.00000 -1.50000 H69B 2 0.689195 -0.029548 0.917342 11.00000 -1.50000 H69C 2 0.657436 0.039200 0.957924 11.00000 -1.50000 AFIX 0 C70 1 0.823719 0.066624 0.859170 11.00000 0.04396 0.03569 = 0.03548 0.00203 0.01139 0.01953 AFIX 137 H70A 2 0.846857 0.108133 0.834510 11.00000 -1.50000 H70B 2 0.785805 0.009329 0.839146 11.00000 -1.50000 H70C 2 0.887177 0.065813 0.879259 11.00000 -1.50000 AFIX 0 C71 1 0.694116 0.369701 0.986961 11.00000 0.02132 0.02623 = 0.01898 0.00049 0.00422 0.00700 AFIX 13 H71 2 0.618270 0.328718 0.985602 11.00000 -1.20000 AFIX 0 C72 1 0.726939 0.413590 1.044621 11.00000 0.04250 0.04727 = 0.01629 -0.00097 0.00129 0.02085 AFIX 137 H72A 2 0.731673 0.371237 1.066448 11.00000 -1.50000 H72B 2 0.672715 0.438268 1.058018 11.00000 -1.50000 H72C 2 0.797414 0.459325 1.046260 11.00000 -1.50000 AFIX 0 C73 1 0.695476 0.437412 0.952260 11.00000 0.05810 0.03776 = 0.02231 0.00016 0.00578 0.02719 AFIX 137 H73A 2 0.770414 0.473012 0.948511 11.00000 -1.50000 H73B 2 0.656184 0.473739 0.968927 11.00000 -1.50000 H73C 2 0.660699 0.408794 0.917145 11.00000 -1.50000 AFIX 0 C74 1 0.837628 0.113627 0.490073 11.00000 0.01738 0.01978 = 0.01522 0.00045 0.00696 0.00623 C75 1 0.765362 0.122409 0.452745 11.00000 0.02243 0.02324 = 0.00993 -0.00404 0.00608 0.00737 AFIX 43 H75 2 0.766357 0.095035 0.417533 11.00000 -1.20000 AFIX 0 C76 1 0.692168 0.165846 0.460214 11.00000 0.01556 0.02418 = 0.01462 0.00147 0.00291 0.00383 C77 1 0.908527 0.062169 0.469951 11.00000 0.01822 0.03226 = 0.02064 -0.00035 0.01032 0.01198 AFIX 137 H77A 2 0.983504 0.100810 0.470434 11.00000 -1.50000 H77B 2 0.883338 0.033309 0.433566 11.00000 -1.50000 H77C 2 0.904537 0.019148 0.492853 11.00000 -1.50000 AFIX 0 C78 1 0.629632 0.170263 0.411080 11.00000 0.02598 0.03695 = 0.01345 -0.00133 -0.00079 0.01267 AFIX 137 H78A 2 0.563903 0.181945 0.421391 11.00000 -1.50000 H78B 2 0.609920 0.115361 0.387072 11.00000 -1.50000 H78C 2 0.674653 0.216339 0.393017 11.00000 -1.50000 AFIX 0 C79 1 0.939538 0.150500 0.573071 11.00000 0.01523 0.01810 = 0.01826 -0.00053 0.00355 0.00774 C80 1 1.040920 0.213022 0.567421 11.00000 0.01418 0.02288 = 0.02778 0.00525 0.00223 0.00794 C81 1 1.128726 0.217082 0.599691 11.00000 0.01861 0.02992 = 0.03756 0.00709 0.00023 0.00694 AFIX 43 H81 2 1.196735 0.259816 0.597010 11.00000 -1.20000 AFIX 0 C82 1 1.120819 0.161755 0.635206 11.00000 0.02670 0.04467 = 0.03012 0.00512 -0.00464 0.01540 AFIX 43 H82 2 1.182725 0.165143 0.656137 11.00000 -1.20000 AFIX 0 C83 1 1.021174 0.100662 0.640223 11.00000 0.03378 0.03997 = 0.02620 0.01437 0.00420 0.01889 AFIX 43 H83 2 1.015412 0.062798 0.665275 11.00000 -1.20000 AFIX 0 C84 1 0.930079 0.093317 0.609825 11.00000 0.02090 0.01888 = 0.02266 0.00698 0.00777 0.00998 C85 1 1.055048 0.274906 0.527795 11.00000 0.01263 0.02966 = 0.04994 0.01939 0.00316 0.00367 AFIX 13 H85 2 0.986116 0.257737 0.505297 11.00000 -1.20000 AFIX 0 C86 1 1.078274 0.365579 0.557153 11.00000 0.12046 0.03297 = 0.08638 0.03149 0.06397 0.03841 AFIX 137 H86A 2 1.143482 0.382111 0.580917 11.00000 -1.50000 H86B 2 1.016881 0.367597 0.578004 11.00000 -1.50000 H86C 2 1.089427 0.405460 0.531458 11.00000 -1.50000 AFIX 0 C87 1 1.145767 0.274756 0.491830 11.00000 0.04132 0.06029 = 0.04315 0.02053 0.01864 0.02283 AFIX 137 H87A 2 1.214223 0.292764 0.513283 11.00000 -1.50000 H87B 2 1.150665 0.314660 0.466633 11.00000 -1.50000 H87C 2 1.131100 0.216746 0.472308 11.00000 -1.50000 AFIX 0 C88 1 0.823449 0.022658 0.615543 11.00000 0.02379 0.02276 = 0.03221 0.01269 0.01226 0.00918 AFIX 13 H88 2 0.763956 0.034855 0.597239 11.00000 -1.20000 AFIX 0 C89 1 0.798050 0.017803 0.674017 11.00000 0.04472 0.04496 = 0.03727 0.02113 0.01960 0.01785 AFIX 137 H89A 2 0.851484 -0.000168 0.691581 11.00000 -1.50000 H89B 2 0.725625 -0.023943 0.675703 11.00000 -1.50000 H89C 2 0.800881 0.074430 0.691968 11.00000 -1.50000 AFIX 0 C90 1 0.826380 -0.064496 0.589055 11.00000 0.03409 0.02417 = 0.05471 0.00443 0.01646 0.00820 AFIX 137 H90A 2 0.831542 -0.064877 0.550740 11.00000 -1.50000 H90B 2 0.760185 -0.109947 0.595619 11.00000 -1.50000 H90C 2 0.889290 -0.074487 0.603840 11.00000 -1.50000 AFIX 0 C91 1 0.603947 0.251678 0.511861 11.00000 0.01447 0.02806 = 0.01243 -0.00071 0.00011 0.00936 C92 1 0.500899 0.214645 0.530347 11.00000 0.01597 0.03126 = 0.01645 -0.00345 -0.00079 0.00646 C93 1 0.434263 0.264764 0.537739 11.00000 0.01589 0.05153 = 0.02775 -0.00062 0.00343 0.01745 AFIX 43 H93 2 0.363691 0.240716 0.549379 11.00000 -1.20000 AFIX 0 C94 1 0.469701 0.348505 0.528355 11.00000 0.02604 0.05034 = 0.03148 0.00255 0.00209 0.02381 AFIX 43 H94 2 0.424237 0.382092 0.534545 11.00000 -1.20000 AFIX 0 C95 1 0.570470 0.383723 0.510085 11.00000 0.02989 0.03414 = 0.02502 0.00411 0.00123 0.01818 AFIX 43 H95 2 0.593878 0.441484 0.503747 11.00000 -1.20000 AFIX 0 C96 1 0.638495 0.335918 0.500776 11.00000 0.01645 0.03710 = 0.01486 0.00198 0.00041 0.01175 C97 1 0.748442 0.377115 0.479701 11.00000 0.02550 0.02643 = 0.02672 0.00841 0.00897 0.01444 AFIX 13 H97 2 0.779541 0.330682 0.469258 11.00000 -1.20000 AFIX 0 C98 1 0.827159 0.444285 0.521549 11.00000 0.02879 0.04713 = 0.03724 0.02005 0.00361 0.00314 AFIX 137 H98A 2 0.798652 0.490645 0.532845 11.00000 -1.50000 H98B 2 0.897235 0.467815 0.506522 11.00000 -1.50000 H98C 2 0.836227 0.417606 0.552200 11.00000 -1.50000 AFIX 0 C99 1 0.737967 0.415618 0.430111 11.00000 0.03775 0.03689 = 0.02555 0.00979 0.00970 0.01888 AFIX 137 H99A 2 0.688814 0.371128 0.403261 11.00000 -1.50000 H99B 2 0.809222 0.438084 0.416000 11.00000 -1.50000 H99C 2 0.709138 0.462373 0.439218 11.00000 -1.50000 AFIX 0 C100 1 0.461727 0.122730 0.541294 11.00000 0.01831 0.03010 = 0.02504 -0.00312 0.00644 0.00283 AFIX 13 H100 2 0.525849 0.110130 0.554256 11.00000 -1.20000 AFIX 0 C101 1 0.379132 0.106576 0.583431 11.00000 0.02986 0.03561 = 0.03609 -0.00592 0.01628 -0.00288 AFIX 137 H10A 2 0.406689 0.150295 0.615011 11.00000 -1.50000 H10B 2 0.366553 0.049533 0.592943 11.00000 -1.50000 H10C 2 0.311063 0.109517 0.569424 11.00000 -1.50000 AFIX 0 C102 1 0.413020 0.059440 0.489512 11.00000 0.02939 0.03823 = 0.03142 -0.01017 0.00067 -0.00256 AFIX 137 H10D 2 0.352392 0.072562 0.474837 11.00000 -1.50000 H10E 2 0.387304 0.000517 0.497258 11.00000 -1.50000 H10F 2 0.468537 0.065181 0.463666 11.00000 -1.50000 AFIX 0 C107 1 0.034407 0.084918 1.062182 11.00000 0.07785 0.05653 = 0.05374 0.01483 0.02387 0.03109 AFIX 137 H10O 2 0.015706 0.122505 1.090650 11.00000 -1.50000 H10P 2 0.033998 0.032485 1.075106 11.00000 -1.50000 H10Q 2 -0.018636 0.069872 1.031908 11.00000 -1.50000 AFIX 0 C108 1 0.142175 0.129562 1.045578 11.00000 0.06858 0.08341 = 0.08938 0.02545 0.01585 0.03849 AFIX 23 H10R 2 0.194172 0.143622 1.076722 11.00000 -1.20000 H10S 2 0.161322 0.088864 1.018782 11.00000 -1.20000 AFIX 0 C109 1 0.158340 0.208158 1.023469 11.00000 0.07173 0.05937 = 0.06717 0.00861 0.01512 0.04151 AFIX 23 H10T 2 0.140688 0.249596 1.050343 11.00000 -1.20000 H10U 2 0.106253 0.194641 0.992417 11.00000 -1.20000 AFIX 0 C110 1 0.275983 0.253577 1.005421 11.00000 0.07916 0.06433 = 0.05929 -0.00864 -0.01554 0.04125 AFIX 23 H11A 2 0.328353 0.268544 1.036494 11.00000 -1.20000 H11B 2 0.294487 0.212308 0.978779 11.00000 -1.20000 AFIX 0 C111 1 0.287705 0.330349 0.983019 11.00000 0.05503 0.06311 = 0.07910 -0.01719 0.00534 0.02323 AFIX 23 H11C 2 0.270314 0.372277 1.009629 11.00000 -1.20000 H11D 2 0.235615 0.315870 0.951874 11.00000 -1.20000 AFIX 0 C112 1 0.402328 0.371354 0.965942 11.00000 0.03991 0.07726 = 0.04789 -0.00499 0.00510 0.01408 AFIX 137 H11E 2 0.452182 0.396789 0.997492 11.00000 -1.50000 H11F 2 0.403612 0.416178 0.944898 11.00000 -1.50000 H11G 2 0.424586 0.327352 0.944500 11.00000 -1.50000 AFIX 0 N1 3 0.930103 0.719891 0.770526 11.00000 0.01494 0.01915 = 0.01427 0.00331 0.00462 0.00958 N2 3 0.708454 0.687132 0.758142 11.00000 0.01088 0.01308 = 0.01976 0.00264 0.00118 0.00407 N3 3 0.419155 0.117119 0.860353 11.00000 0.01232 0.01524 = 0.01446 0.00094 0.00110 0.00369 N4 3 0.609997 0.191944 0.927594 11.00000 0.01302 0.01856 = 0.01435 0.00193 0.00258 0.00537 N5 3 0.847024 0.148999 0.541672 11.00000 0.01695 0.01505 = 0.01472 0.00152 0.00459 0.00438 N6 3 0.678262 0.204351 0.508863 11.00000 0.01322 0.01777 = 0.01770 0.00320 0.00567 0.00398 O1 4 0.940819 0.354010 0.772483 11.00000 0.01492 0.02942 = 0.01941 0.00104 -0.00191 0.00523 RE1 5 0.800020 0.609743 0.757663 11.00000 0.01105 0.01339 = 0.01282 0.00107 0.00185 0.00465 RE2 5 0.569075 0.203735 0.852234 11.00000 0.01151 0.01550 = 0.01065 0.00192 0.00254 0.00343 RE3 5 0.757051 0.215301 0.579976 11.00000 0.01283 0.01540 = 0.01046 0.00051 0.00317 0.00483 U1 6 0.750855 0.341349 0.736162 11.00000 0.01246 0.01362 = 0.01018 0.00108 0.00263 0.00442 PART 1 C103 1 0.975505 0.375223 0.827889 21.00000 0.02729 0.05749 = 0.03470 0.01220 -0.00774 0.00527 AFIX 23 H10G 2 0.938987 0.325601 0.845918 21.00000 -1.20000 H10H 2 0.954471 0.424241 0.844183 21.00000 -1.20000 AFIX 0 C104 1 1.092704 0.397688 0.835487 21.00000 0.03233 0.05747 = 0.03778 0.00928 -0.01452 0.01696 AFIX 23 H10I 2 1.112706 0.347682 0.841594 21.00000 -1.20000 H10J 2 1.123801 0.445344 0.865300 21.00000 -1.20000 AFIX 0 C105 1 1.127906 0.425195 0.782027 21.00000 0.03317 0.05605 = 0.08385 0.03236 0.01925 0.01396 AFIX 23 H10K 2 1.145198 0.487898 0.784056 21.00000 -1.20000 H10L 2 1.192906 0.410937 0.771948 21.00000 -1.20000 AFIX 0 C106 1 1.035287 0.377312 0.742129 21.00000 0.02215 0.15268 = 0.03192 -0.01342 0.00635 0.02044 AFIX 23 H10M 2 1.028151 0.414155 0.716275 21.00000 -1.20000 H10N 2 1.045873 0.325416 0.722628 21.00000 -1.20000 AFIX 0 PART 2 C203 1 0.975505 0.375223 0.827889 -21.00000 0.02729 0.05749 = 0.03470 0.01220 -0.00774 0.00527 AFIX 23 H20D 2 0.965997 0.323183 0.844162 -21.00000 -1.20000 H20E 2 0.936852 0.410137 0.847850 -21.00000 -1.20000 AFIX 0 C204 1 1.096056 0.427631 0.824731 -21.00000 0.03233 0.05747 = 0.03778 0.00928 -0.01452 0.01696 AFIX 23 H20F 2 1.138337 0.427151 0.856954 -21.00000 -1.20000 H20G 2 1.105180 0.487941 0.821827 -21.00000 -1.20000 AFIX 0 C205 1 1.135306 0.384599 0.774539 -21.00000 0.03317 0.05605 = 0.08385 0.03236 0.01925 0.01396 AFIX 23 H20H 2 1.202866 0.422542 0.762089 -21.00000 -1.20000 H20I 2 1.141325 0.328344 0.778379 -21.00000 -1.20000 AFIX 0 C206 1 1.035287 0.377312 0.742129 -21.00000 0.02215 0.15268 = 0.03192 -0.01342 0.00635 0.02044 AFIX 23 H20J 2 1.044708 0.432920 0.730212 -21.00000 -1.20000 H20K 2 1.024925 0.333361 0.710201 -21.00000 -1.20000 AFIX 0 HKLF 4 REM shelxt_a.res in P-1 REM R1 = 0.0345 for 21020 Fo > 4sig(Fo) and 0.0513 for all 26080 data REM 1147 parameters refined using 4 restraints END WGHT 0.0448 14.6010 REM Highest difference peak 2.853, deepest hole -1.953, 1-sigma level 0.177 Q1 1 0.7768 0.3969 0.7379 11.00000 0.05 2.85 Q2 1 0.7211 0.2355 0.5598 11.00000 0.05 2.72 Q3 1 0.8386 0.5979 0.7802 11.00000 0.05 2.68 Q4 1 0.7163 0.3671 0.7163 11.00000 0.05 2.65 Q5 1 0.5989 0.1802 0.8717 11.00000 0.05 2.57 Q6 1 0.7774 0.5545 0.7600 11.00000 0.05 2.55 Q7 1 0.7425 0.1611 0.5857 11.00000 0.05 2.54 Q8 1 0.7848 0.3211 0.7579 11.00000 0.05 2.52 Q9 1 0.7230 0.2866 0.7330 11.00000 0.05 2.51 Q10 1 0.8231 0.6615 0.7581 11.00000 0.05 2.51 Q11 1 0.7616 0.6286 0.7367 11.00000 0.05 2.50 Q12 1 0.7842 0.1876 0.6008 11.00000 0.05 2.40 Q13 1 0.7776 0.2718 0.5779 11.00000 0.05 2.27 Q14 1 0.5349 0.2282 0.8308 11.00000 0.05 2.25 Q15 1 0.7569 0.2664 0.5692 11.00000 0.05 2.22 Q16 1 0.5930 0.2614 0.8535 11.00000 0.05 2.22 Q17 1 0.5450 0.1493 0.8522 11.00000 0.05 2.21 Q18 1 0.9821 0.7460 0.6413 11.00000 0.05 1.89 Q19 1 0.6183 0.4731 0.8730 11.00000 0.05 1.86 Q20 1 0.5621 0.2500 0.8353 11.00000 0.05 1.80 Q21 1 0.5188 -0.0642 0.8308 11.00000 0.05 1.68 Q22 1 0.2026 0.2630 1.0872 11.00000 0.05 1.56 Q23 1 0.5748 0.0785 0.6970 11.00000 0.05 1.55 Q24 1 0.8017 0.4812 0.6001 11.00000 0.05 1.52 Q25 1 0.2939 0.0542 0.4415 11.00000 0.05 1.44 Q26 1 1.0609 0.6493 0.5368 11.00000 0.05 1.32 Q27 1 0.8201 0.2599 0.6018 11.00000 0.05 1.28 Q28 1 0.8153 0.3754 0.7614 11.00000 0.05 1.26 Q29 1 0.5039 0.1606 0.8294 11.00000 0.05 1.26 Q30 1 0.5655 0.3314 1.0100 11.00000 0.05 1.20 Q31 1 0.5246 0.8119 0.6765 11.00000 0.05 1.15 Q32 1 0.5632 0.2039 0.5918 11.00000 0.05 1.13 Q33 1 0.7391 0.3399 0.9227 11.00000 0.05 1.12 Q34 1 0.7585 0.2243 0.8657 11.00000 0.05 1.10 Q35 1 0.9902 0.3309 0.8160 11.00000 0.05 1.10 Q36 1 0.3403 0.2854 0.9895 11.00000 0.05 1.08 Q37 1 1.2398 0.7774 0.9407 11.00000 0.05 1.07 Q38 1 1.0140 0.3782 0.5144 11.00000 0.05 1.06 Q39 1 0.1932 0.2267 1.0622 11.00000 0.05 1.04 Q40 1 0.2427 0.3000 1.0235 11.00000 0.05 0.97 Q41 1 0.6981 0.0667 0.7122 11.00000 0.05 0.89 Q42 1 0.1009 0.1520 1.0277 11.00000 0.05 0.88 Q43 1 1.1623 0.4059 0.8078 11.00000 0.05 0.83 Q44 1 0.3852 0.3996 0.9725 11.00000 0.05 0.82 Q45 1 1.1150 0.3614 0.7211 11.00000 0.05 0.82 Q46 1 0.7984 0.6116 0.5645 11.00000 0.05 0.79 Q47 1 0.3977 0.0690 0.9669 11.00000 0.05 0.76 Q48 1 0.9349 0.4792 0.6178 11.00000 0.05 0.76 Q49 1 0.8832 -0.1584 0.6513 11.00000 0.05 0.72 Q50 1 0.4996 0.2228 0.7983 11.00000 0.05 0.71 Q51 1 0.5735 0.7403 0.6289 11.00000 0.05 0.71 Q52 1 0.7717 0.2142 0.6727 11.00000 0.05 0.70 Q53 1 1.0224 0.3089 0.7435 11.00000 0.05 0.70 Q54 1 0.8211 0.3246 0.7897 11.00000 0.05 0.70 Q55 1 0.8618 0.4407 0.7421 11.00000 0.05 0.70 Q56 1 0.6998 0.5138 0.7384 11.00000 0.05 0.69 Q57 1 1.0519 0.7658 0.6913 11.00000 0.05 0.69 Q58 1 0.7428 0.3405 0.5428 11.00000 0.05 0.69 Q59 1 0.2198 0.3977 1.0576 11.00000 0.05 0.68 Q60 1 0.6614 0.2014 1.0526 11.00000 0.05 0.67 ; _shelx_res_checksum 31364 _shelx_hkl_file ; -1 0 0 13.34 0.65 -1 0 0 15.34 0.71 -1 0 0 15.67 0.69 1 0 0 14.26 0.69 -2 0 0 341.74 13.36 -2 0 0 366.30 13.76 -2 0 0 345.25 14.00 -2 0 0 332.71 13.67 2 0 0 339.82 13.73 -3 0 0 41.50 1.71 -3 0 0 38.35 1.90 -3 0 0 42.68 1.96 -3 0 0 39.90 1.80 3 0 0 39.06 1.88 -4 0 0 198.85 7.55 -4 0 0 185.93 7.78 -4 0 0 185.76 7.91 -4 0 0 192.87 8.08 4 0 0 195.45 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-13 3 0 4.42 1.01 -13 3 0 3.37 1.24 12 -3 0 7.04 1.44 -12 3 0 6.78 1.08 -12 3 0 7.33 1.34 11 -3 0 12.13 1.62 -11 3 0 10.67 1.43 -11 3 0 11.57 1.27 10 -3 0 44.11 2.79 -10 3 0 46.38 2.51 -10 3 0 42.93 2.59 9 -3 0 45.15 2.70 -9 3 0 43.60 2.47 8 -3 0 0.32 0.68 8 -3 0 0.35 0.64 -8 3 0 0.15 0.56 7 -3 0 52.90 2.80 7 -3 0 51.88 2.78 -7 3 0 50.36 2.52 6 -3 0 50.47 2.59 6 -3 0 45.24 2.50 -6 3 0 50.03 2.31 5 -3 0 38.86 2.10 -5 3 0 43.39 2.19 -5 3 0 36.99 1.85 4 -3 0 6.29 0.72 4 -3 0 5.67 0.62 4 -3 0 5.58 0.56 -4 3 0 6.69 0.74 -4 3 0 5.77 0.59 -4 3 0 4.92 0.53 -4 3 0 6.15 0.48 3 -3 0 10.93 0.83 3 -3 0 10.62 0.61 3 -3 0 12.20 0.70 3 -3 0 9.86 0.73 -3 3 0 11.00 0.74 -3 3 0 11.95 0.68 -3 3 0 11.37 0.56 -3 3 0 10.92 0.68 -3 3 0 11.60 0.89 -3 3 0 10.11 0.58 2 -3 0 103.19 4.08 2 -3 0 102.80 3.93 2 -3 0 96.14 4.25 2 -3 0 98.93 3.90 2 -3 0 99.79 4.11 2 -3 0 104.02 4.26 -2 3 0 96.40 4.11 -2 3 0 96.32 3.98 -2 3 0 107.21 4.06 -2 3 0 105.14 3.90 -2 3 0 95.62 4.25 -2 3 0 112.92 4.16 1 -3 0 400.58 14.54 1 -3 0 409.30 14.51 1 -3 0 350.72 15.16 1 -3 0 385.52 15.02 1 -3 0 404.73 14.96 1 -3 0 383.05 14.60 1 -3 0 383.50 14.28 1 -3 0 363.58 14.94 -1 3 0 369.81 15.18 -1 3 0 362.64 14.95 -1 3 0 353.41 14.51 -1 3 0 384.64 15.03 -1 3 0 392.61 14.64 -1 3 0 406.71 14.96 0 -3 0 19.90 1.09 0 -3 0 17.99 0.86 0 -3 0 21.09 0.99 0 -3 0 19.79 1.09 0 -3 0 21.72 0.95 0 -3 0 17.54 1.07 0 3 0 18.08 1.08 0 3 0 20.47 0.94 0 3 0 19.18 1.09 0 3 0 19.58 0.94 0 3 0 21.71 1.00 -1 -3 0 16.50 1.05 -1 -3 0 15.82 1.04 -1 -3 0 17.77 1.03 -1 -3 0 18.72 0.90 1 3 0 16.73 0.84 1 3 0 16.41 1.05 1 3 0 17.62 0.88 1 3 0 18.35 0.90 1 3 0 15.31 1.00 -2 -3 0 27.44 1.27 -2 -3 0 26.82 1.46 -2 -3 0 26.72 1.44 -2 -3 0 24.68 1.41 2 3 0 28.56 1.20 2 3 0 23.71 1.42 2 3 0 26.85 1.25 2 3 0 27.87 1.14 2 3 0 26.91 1.25 2 3 0 26.04 1.36 2 3 0 26.18 1.37 -3 -3 0 0.25 0.39 -3 -3 0 0.30 0.45 -3 -3 0 -0.03 0.41 -3 -3 0 0.19 0.26 3 3 0 -0.04 0.21 3 3 0 0.58 0.30 3 3 0 0.63 0.45 3 3 0 -0.02 0.31 3 3 0 -0.24 0.24 3 3 0 1.02 0.31 3 3 0 -0.06 0.25 3 3 0 0.35 0.23 -4 -3 0 396.73 16.46 -4 -3 0 421.02 16.37 -4 -3 0 418.19 16.08 -4 -3 0 418.32 16.54 4 3 0 410.37 16.34 4 3 0 426.78 16.58 4 3 0 404.56 16.30 4 3 0 435.65 16.74 -5 -3 0 25.59 1.53 -5 -3 0 25.76 1.56 -5 -3 0 24.21 1.49 -5 -3 0 26.75 1.33 5 3 0 26.69 1.38 5 3 0 24.20 1.17 5 3 0 24.67 1.45 -6 -3 0 13.78 0.96 -6 -3 0 13.74 1.20 -6 -3 0 14.46 1.19 -6 -3 0 14.74 1.23 6 3 0 13.85 1.04 -7 -3 0 31.96 1.69 -7 -3 0 29.56 1.91 -7 -3 0 34.90 1.99 -7 -3 0 30.88 1.93 7 3 0 34.83 1.84 -8 -3 0 38.17 2.22 -8 -3 0 39.82 1.97 -8 -3 0 39.01 2.24 -8 -3 0 36.17 2.18 8 3 0 37.08 2.12 -9 -3 0 -0.91 0.75 -9 -3 0 -0.67 0.69 -9 -3 0 -1.39 0.60 -9 -3 0 -1.00 0.48 9 3 0 -0.04 0.66 -10 -3 0 4.71 0.78 10 3 0 5.52 1.02 -11 -3 0 6.44 0.93 11 3 0 7.12 1.15 -12 -3 0 10.99 1.20 12 3 0 12.65 1.51 -13 -3 0 0.78 0.83 -14 -3 0 7.11 1.17 -15 -3 0 11.67 1.43 17 -4 0 9.44 2.13 -17 4 0 7.71 1.09 16 -4 0 9.86 2.09 -16 4 0 13.81 2.06 -16 4 0 12.25 1.18 15 -4 0 14.53 2.11 -15 4 0 12.54 1.89 -15 4 0 12.42 1.14 14 -4 0 22.35 2.46 -14 4 0 21.82 2.02 -14 4 0 27.21 2.44 13 -4 0 -0.61 1.06 -13 4 0 0.67 0.82 -13 4 0 -0.52 0.92 12 -4 0 14.09 1.87 -12 4 0 15.45 1.54 -12 4 0 16.44 1.75 11 -4 0 35.85 2.64 -11 4 0 39.16 2.45 10 -4 0 4.38 1.08 -10 4 0 4.28 1.00 9 -4 0 7.42 1.20 9 -4 0 10.11 1.34 -9 4 0 9.05 1.13 8 -4 0 13.16 1.43 8 -4 0 12.89 1.41 -8 4 0 12.54 1.20 7 -4 0 21.55 1.59 7 -4 0 22.46 1.71 -7 4 0 24.17 1.46 6 -4 0 37.73 2.18 6 -4 0 38.19 2.10 -6 4 0 36.70 1.87 5 -4 0 6.33 0.81 5 -4 0 4.95 0.61 5 -4 0 4.98 0.68 -5 4 0 5.81 0.63 -5 4 0 6.45 0.56 4 -4 0 45.91 2.39 4 -4 0 53.79 2.14 4 -4 0 55.37 2.54 4 -4 0 48.58 2.21 -4 4 0 52.30 2.17 -4 4 0 51.65 2.12 -4 4 0 55.26 2.26 -4 4 0 47.66 2.37 -4 4 0 47.54 2.18 3 -4 0 97.20 4.28 3 -4 0 99.32 4.01 3 -4 0 97.69 3.93 3 -4 0 95.25 3.98 3 -4 0 92.21 4.29 3 -4 0 98.98 4.09 -3 4 0 98.00 4.25 -3 4 0 99.02 4.32 -3 4 0 102.12 3.91 -3 4 0 100.73 4.11 -3 4 0 105.35 4.04 -3 4 0 104.59 4.01 -3 4 0 105.84 4.15 2 -4 0 219.57 8.02 2 -4 0 214.36 8.49 2 -4 0 213.46 8.74 2 -4 0 226.72 8.43 2 -4 0 216.02 8.50 2 -4 0 197.23 8.63 2 -4 0 209.97 8.23 -2 4 0 220.53 8.22 -2 4 0 203.19 8.66 -2 4 0 207.08 8.52 -2 4 0 219.11 8.42 -2 4 0 209.20 8.51 -2 4 0 209.28 8.00 1 -4 0 9.47 0.62 1 -4 0 9.16 0.73 1 -4 0 8.53 0.79 1 -4 0 7.92 0.72 1 -4 0 8.42 0.61 1 -4 0 9.40 0.59 -1 4 0 8.74 0.58 -1 4 0 9.21 0.59 -1 4 0 8.78 0.61 -1 4 0 7.88 0.74 -1 4 0 9.19 0.79 0 -4 0 59.08 2.65 0 -4 0 66.99 2.79 0 -4 0 63.87 2.87 0 -4 0 61.86 2.90 0 -4 0 68.66 2.93 0 4 0 64.28 2.71 0 4 0 69.91 2.69 0 4 0 63.46 2.91 0 4 0 68.71 2.80 0 4 0 64.62 2.91 -1 -4 0 28.89 1.57 -1 -4 0 30.06 1.59 -1 -4 0 28.51 1.55 -1 -4 0 27.65 1.37 1 4 0 26.72 1.55 1 4 0 28.04 1.52 1 4 0 29.05 1.35 1 4 0 27.19 1.30 1 4 0 28.40 1.37 -2 -4 0 264.40 10.45 -2 -4 0 259.05 10.19 -2 -4 0 250.62 10.40 -2 -4 0 259.03 10.26 2 4 0 257.88 10.38 2 4 0 249.86 10.39 2 4 0 266.51 9.93 2 4 0 258.57 10.25 2 4 0 255.92 9.99 -3 -4 0 12.91 0.84 -3 -4 0 14.00 1.07 -3 -4 0 11.45 1.07 -3 -4 0 12.85 1.12 3 4 0 12.13 1.05 3 4 0 14.56 0.88 3 4 0 13.42 0.78 3 4 0 13.42 0.93 3 4 0 12.99 0.82 -4 -4 0 2.89 0.60 -4 -4 0 3.09 0.67 -4 -4 0 4.01 0.50 -4 -4 0 2.39 0.61 4 4 0 2.62 0.49 4 4 0 2.81 0.36 4 4 0 2.41 0.59 4 4 0 3.57 0.57 4 4 0 3.54 0.44 4 4 0 2.77 0.35 -5 -4 0 74.21 3.21 -5 -4 0 72.75 3.45 -5 -4 0 72.00 3.38 -5 -4 0 74.27 3.44 5 4 0 72.66 3.12 5 4 0 72.56 3.14 -6 -4 0 1.15 0.68 -6 -4 0 0.64 0.68 -6 -4 0 2.27 0.52 -6 -4 0 2.82 0.70 6 4 0 2.23 0.51 -7 -4 0 23.16 1.41 -7 -4 0 22.17 1.72 -7 -4 0 23.13 1.65 -7 -4 0 22.91 1.69 7 4 0 21.81 1.40 -8 -4 0 0.45 0.50 -8 -4 0 0.47 0.65 -8 -4 0 1.11 0.79 -8 -4 0 0.12 0.70 8 4 0 0.17 0.53 -9 -4 0 7.80 0.96 -9 -4 0 11.08 1.39 9 4 0 10.70 1.10 -10 -4 0 60.15 2.96 10 4 0 59.00 3.04 -11 -4 0 1.25 0.75 -12 -4 0 2.81 0.89 -13 -4 0 11.74 1.39 -14 -4 0 3.45 1.08 -15 -4 0 26.29 2.18 17 -5 0 1.73 1.71 16 -5 0 13.69 2.26 -16 5 0 17.25 2.21 15 -5 0 12.94 2.07 -15 5 0 12.86 1.69 -15 5 0 14.42 2.00 -15 5 0 11.02 1.04 14 -5 0 7.94 1.71 -14 5 0 7.96 1.56 -14 5 0 6.42 1.30 13 -5 0 8.01 1.63 -13 5 0 8.36 1.45 -13 5 0 10.43 1.37 12 -5 0 0.23 1.06 -12 5 0 3.96 1.09 11 -5 0 18.81 1.99 11 -5 0 20.64 2.10 -11 5 0 18.52 1.77 10 -5 0 -0.27 0.75 10 -5 0 0.08 0.88 -10 5 0 -0.77 0.70 9 -5 0 178.44 8.03 9 -5 0 176.73 7.94 -9 5 0 177.28 7.28 8 -5 0 11.35 1.28 8 -5 0 14.28 1.49 -8 5 0 11.48 1.16 7 -5 0 9.90 1.10 7 -5 0 11.16 1.26 -7 5 0 9.94 0.98 6 -5 0 18.65 1.26 6 -5 0 20.34 1.56 6 -5 0 18.44 1.37 -6 5 0 19.84 1.15 -6 5 0 19.42 0.98 -6 5 0 20.99 1.05 -6 5 0 18.46 1.21 5 -5 0 139.50 6.43 5 -5 0 147.60 6.47 5 -5 0 150.19 5.91 -5 5 0 159.20 6.05 -5 5 0 148.09 5.86 -5 5 0 153.31 6.09 -5 5 0 146.92 5.97 4 -5 0 68.78 3.29 4 -5 0 66.79 2.94 4 -5 0 72.92 3.02 4 -5 0 69.04 2.84 4 -5 0 69.01 3.22 -4 5 0 68.80 2.98 -4 5 0 66.97 3.03 -4 5 0 70.27 2.91 -4 5 0 78.08 2.96 -4 5 0 73.84 3.11 3 -5 0 125.73 5.12 3 -5 0 122.83 5.34 3 -5 0 126.28 4.94 3 -5 0 110.77 5.14 3 -5 0 124.23 5.35 3 -5 0 127.52 4.91 -3 5 0 122.12 4.99 -3 5 0 141.92 5.11 -3 5 0 134.34 5.24 -3 5 0 123.99 5.21 -3 5 0 121.13 4.86 2 -5 0 22.85 1.11 2 -5 0 24.20 1.16 2 -5 0 20.35 1.23 2 -5 0 21.73 1.29 2 -5 0 21.21 1.24 2 -5 0 19.95 1.19 -2 5 0 23.10 1.08 -2 5 0 22.12 1.32 -2 5 0 19.42 1.25 -2 5 0 23.54 1.14 -2 5 0 23.19 1.08 -2 5 0 21.14 1.11 1 -5 0 8.85 0.66 1 -5 0 10.13 0.67 1 -5 0 9.77 0.88 1 -5 0 8.58 0.82 1 -5 0 8.62 0.79 1 -5 0 9.69 0.71 -1 5 0 8.84 0.65 -1 5 0 8.92 0.84 -1 5 0 8.46 0.65 -1 5 0 9.28 0.87 -1 5 0 11.05 0.73 0 -5 0 223.92 8.62 0 -5 0 199.95 8.51 0 -5 0 213.02 8.72 0 -5 0 214.82 8.54 0 -5 0 224.26 8.76 0 5 0 229.96 8.64 0 5 0 219.01 8.33 0 5 0 199.62 8.34 0 5 0 203.02 8.70 0 5 0 212.09 8.74 -1 -5 0 61.91 2.73 -1 -5 0 63.13 2.92 -1 -5 0 57.06 2.90 -1 -5 0 62.83 2.92 1 5 0 62.71 2.89 1 5 0 58.78 2.91 1 5 0 63.11 2.66 1 5 0 63.11 2.73 1 5 0 61.77 2.62 -2 -5 0 36.32 2.11 -2 -5 0 43.32 2.17 -2 -5 0 39.79 2.16 -2 -5 0 40.18 1.92 2 5 0 40.58 2.15 2 5 0 43.13 1.91 2 5 0 39.24 1.90 2 5 0 39.42 2.07 2 5 0 39.76 1.82 -3 -5 0 12.31 1.16 -3 -5 0 13.36 0.93 -3 -5 0 11.86 1.16 -3 -5 0 13.17 1.21 3 5 0 11.55 1.00 3 5 0 14.20 0.87 3 5 0 15.12 0.97 3 5 0 11.63 1.13 -4 -5 0 -0.15 0.34 -4 -5 0 -0.85 0.57 -4 -5 0 -0.55 0.56 -4 -5 0 -0.08 0.51 4 5 0 -0.08 0.40 4 5 0 -1.11 0.51 4 5 0 -0.80 0.38 4 5 0 -0.23 0.31 -5 -5 0 19.48 1.23 -5 -5 0 19.59 1.51 -5 -5 0 18.93 1.49 -5 -5 0 18.40 1.56 5 5 0 17.99 1.00 5 5 0 18.61 1.19 5 5 0 20.55 1.46 5 5 0 19.51 1.31 5 5 0 20.13 1.10 -6 -5 0 33.31 1.81 -6 -5 0 35.20 2.19 -6 -5 0 32.01 2.10 -6 -5 0 33.29 2.09 6 5 0 33.65 1.65 -7 -5 0 18.35 1.35 -7 -5 0 20.57 1.76 -7 -5 0 20.25 1.70 -7 -5 0 18.35 1.68 -8 -5 0 34.76 1.97 -8 -5 0 33.68 2.36 -8 -5 0 31.89 2.25 -9 -5 0 2.54 0.77 -9 -5 0 0.64 1.02 -10 -5 0 0.89 0.72 -11 -5 0 6.12 1.07 -12 -5 0 0.25 0.88 -13 -5 0 34.11 2.37 -14 -5 0 0.96 1.05 17 -6 0 3.78 1.77 16 -6 0 61.38 4.16 -16 6 0 54.00 3.68 15 -6 0 1.27 1.40 -15 6 0 -0.91 0.96 -15 6 0 -0.26 1.20 14 -6 0 59.44 4.09 -14 6 0 69.56 3.81 -14 6 0 67.43 3.72 13 -6 0 1.75 1.29 -13 6 0 0.21 0.96 12 -6 0 13.93 1.90 12 -6 0 18.65 2.07 -12 6 0 11.68 1.52 11 -6 0 86.30 4.70 11 -6 0 87.07 4.66 -11 6 0 91.06 4.26 10 -6 0 145.62 6.97 10 -6 0 149.16 7.04 -10 6 0 153.34 6.37 9 -6 0 41.26 2.59 9 -6 0 35.10 2.44 -9 6 0 39.93 2.22 8 -6 0 13.04 1.47 8 -6 0 12.32 1.34 -8 6 0 13.45 1.15 -8 6 0 12.74 0.82 -8 6 0 10.05 0.88 7 -6 0 133.93 6.40 7 -6 0 146.14 6.47 7 -6 0 149.90 5.89 -7 6 0 138.38 5.80 -7 6 0 147.90 5.78 6 -6 0 14.88 1.07 6 -6 0 10.17 1.09 6 -6 0 12.83 1.30 -6 6 0 13.39 1.00 -6 6 0 12.28 0.84 -6 6 0 14.98 1.07 -6 6 0 14.13 0.98 5 -6 0 218.98 9.36 5 -6 0 231.81 8.63 5 -6 0 223.69 8.86 5 -6 0 199.69 9.36 -5 6 0 244.61 9.03 -5 6 0 221.59 8.55 -5 6 0 223.77 8.86 -5 6 0 222.29 8.98 -5 6 0 217.66 8.75 4 -6 0 16.40 1.02 4 -6 0 15.26 0.87 4 -6 0 15.26 1.07 4 -6 0 15.52 0.94 4 -6 0 18.71 1.26 4 -6 0 13.84 1.03 -4 6 0 15.64 1.13 -4 6 0 15.01 1.08 -4 6 0 17.28 0.94 -4 6 0 15.23 0.94 -4 6 0 16.86 0.98 3 -6 0 12.82 0.84 3 -6 0 12.06 1.00 3 -6 0 14.15 1.05 3 -6 0 13.05 0.82 3 -6 0 12.58 0.89 3 -6 0 10.99 0.92 3 -6 0 12.68 0.94 -3 6 0 12.80 1.04 -3 6 0 12.60 0.83 -3 6 0 11.57 1.00 -3 6 0 13.38 0.81 -3 6 0 13.16 0.82 -3 6 0 12.92 0.76 2 -6 0 10.96 0.87 2 -6 0 12.80 0.84 2 -6 0 9.54 0.91 2 -6 0 12.37 0.82 2 -6 0 10.42 0.98 2 -6 0 12.72 0.98 -2 6 0 12.36 0.82 -2 6 0 12.72 0.78 -2 6 0 11.62 1.03 -2 6 0 12.22 1.03 -2 6 0 11.95 0.80 1 -6 0 32.03 1.90 1 -6 0 37.53 1.92 1 -6 0 35.73 1.77 1 -6 0 37.60 1.94 1 -6 0 33.17 1.65 -1 6 0 34.32 1.92 -1 6 0 37.02 1.69 -1 6 0 39.73 1.80 -1 6 0 36.85 1.72 -1 6 0 33.19 1.92 0 -6 0 29.76 1.80 0 -6 0 29.36 1.36 0 -6 0 28.36 1.76 0 -6 0 31.29 1.79 0 -6 0 30.30 1.59 0 6 0 30.63 1.52 0 6 0 30.09 1.78 0 6 0 28.91 1.79 0 6 0 31.50 1.54 0 6 0 33.78 1.63 -1 -6 0 19.86 1.18 -1 -6 0 19.75 1.40 -1 -6 0 19.08 1.46 -1 -6 0 20.64 1.43 1 6 0 18.19 1.17 1 6 0 19.95 1.18 1 6 0 18.71 1.12 1 6 0 19.67 1.37 1 6 0 18.38 1.40 -2 -6 0 134.36 5.77 -2 -6 0 137.48 5.92 -2 -6 0 139.69 6.01 -2 -6 0 142.49 6.03 2 6 0 133.17 5.97 2 6 0 138.26 5.95 2 6 0 144.63 5.57 2 6 0 136.48 5.63 -3 -6 0 2.70 0.79 -3 -6 0 3.67 0.76 -3 -6 0 2.69 0.75 -3 -6 0 4.31 0.60 3 6 0 3.42 0.60 3 6 0 4.99 0.89 3 6 0 3.37 0.51 3 6 0 3.41 0.66 -4 -6 0 2.16 0.73 -4 -6 0 2.00 0.79 -4 -6 0 2.27 0.52 -4 -6 0 2.06 0.66 4 6 0 2.44 0.57 4 6 0 1.78 0.44 4 6 0 2.57 0.59 4 6 0 2.44 0.75 -5 -6 0 52.23 2.79 -5 -6 0 47.02 2.46 -5 -6 0 49.86 2.83 -5 -6 0 49.08 2.76 5 6 0 50.91 2.53 5 6 0 52.91 2.73 5 6 0 51.17 2.35 5 6 0 49.49 2.21 -6 -6 0 119.30 5.25 -6 -6 0 108.80 5.17 -6 -6 0 107.07 5.17 -6 -6 0 108.66 4.88 6 6 0 114.34 4.77 -7 -6 0 16.68 1.39 -7 -6 0 18.44 1.80 -7 -6 0 19.72 1.79 -7 -6 0 21.54 1.92 7 6 0 15.83 1.07 -8 -6 0 38.24 2.15 -8 -6 0 36.45 2.58 -8 -6 0 35.52 2.47 -9 -6 0 7.17 1.44 -9 -6 0 7.82 1.06 -10 -6 0 -2.16 0.68 -11 -6 0 99.60 4.74 -12 -6 0 10.74 1.41 -13 -6 0 11.95 1.52 -14 -6 0 5.36 1.30 17 -7 0 18.89 2.69 16 -7 0 69.95 4.65 -16 7 0 72.10 4.21 15 -7 0 36.61 3.28 -15 7 0 40.78 2.93 -15 7 0 38.23 2.78 14 -7 0 24.60 2.68 -14 7 0 27.15 2.34 13 -7 0 6.17 1.56 -13 7 0 7.15 1.34 12 -7 0 128.65 6.47 12 -7 0 127.15 6.50 -12 7 0 135.07 5.88 11 -7 0 2.89 1.09 11 -7 0 4.01 1.18 -11 7 0 4.40 1.06 -11 7 0 4.09 0.63 10 -7 0 35.03 2.54 10 -7 0 40.06 2.70 -10 7 0 35.58 1.90 -10 7 0 38.42 1.84 -10 7 0 41.68 2.33 9 -7 0 1.16 0.85 9 -7 0 -0.48 0.66 -9 7 0 0.25 0.48 -9 7 0 0.83 0.66 -9 7 0 1.15 0.40 8 -7 0 14.09 1.52 8 -7 0 15.33 1.50 -8 7 0 13.41 1.16 -8 7 0 13.14 0.94 -8 7 0 12.82 1.09 7 -7 0 11.10 1.22 7 -7 0 10.87 1.30 -7 7 0 10.62 0.82 -7 7 0 9.39 0.90 -7 7 0 9.92 0.94 -7 7 0 11.78 1.00 -7 7 0 11.44 1.01 6 -7 0 62.77 3.11 6 -7 0 65.02 3.24 6 -7 0 60.95 2.71 6 -7 0 59.57 2.82 -6 7 0 63.31 2.88 -6 7 0 60.82 2.76 -6 7 0 56.32 2.80 -6 7 0 62.22 2.93 -6 7 0 66.61 2.74 5 -7 0 162.68 6.88 5 -7 0 165.69 7.26 5 -7 0 164.62 7.25 5 -7 0 172.40 6.67 5 -7 0 169.62 6.70 -5 7 0 164.74 6.57 -5 7 0 178.16 7.02 -5 7 0 173.11 6.76 -5 7 0 178.80 6.85 -5 7 0 152.46 6.95 4 -7 0 0.41 0.35 4 -7 0 -0.03 0.32 4 -7 0 0.11 0.46 4 -7 0 -0.36 0.50 4 -7 0 -0.03 0.14 4 -7 0 -0.39 0.35 -4 7 0 0.12 0.33 -4 7 0 -0.16 0.46 -4 7 0 0.11 0.31 -4 7 0 -0.13 0.29 -4 7 0 -0.30 0.49 3 -7 0 14.21 1.11 3 -7 0 14.75 0.99 3 -7 0 13.27 1.10 3 -7 0 14.83 1.16 3 -7 0 15.73 0.98 -3 7 0 15.50 0.92 -3 7 0 15.93 1.03 -3 7 0 14.20 1.20 -3 7 0 16.08 1.22 -3 7 0 15.72 0.97 -3 7 0 14.50 0.92 2 -7 0 74.22 3.46 2 -7 0 74.27 3.52 2 -7 0 76.46 3.64 2 -7 0 80.81 3.50 2 -7 0 81.55 3.33 -2 7 0 83.06 3.48 -2 7 0 82.05 3.40 -2 7 0 81.94 3.33 -2 7 0 80.99 3.69 -2 7 0 76.31 3.66 1 -7 0 95.34 4.35 1 -7 0 104.26 4.58 1 -7 0 108.86 4.51 1 -7 0 104.83 4.68 1 -7 0 110.13 4.69 -1 7 0 109.85 4.51 -1 7 0 101.39 4.67 -1 7 0 102.72 4.68 -1 7 0 106.39 4.32 -1 7 0 102.40 4.35 0 -7 0 434.44 16.39 0 -7 0 395.44 16.28 0 -7 0 405.17 16.16 0 -7 0 408.18 15.95 0 -7 0 397.44 16.08 0 7 0 410.05 16.35 0 7 0 422.32 16.19 0 7 0 397.41 15.69 0 7 0 396.70 16.28 0 7 0 394.17 15.65 -1 -7 0 276.33 11.83 -1 -7 0 320.40 11.95 -1 -7 0 286.53 11.66 -1 -7 0 295.55 11.64 1 7 0 280.32 11.84 1 7 0 281.10 11.28 1 7 0 285.08 11.84 1 7 0 290.52 11.36 -2 -7 0 53.58 2.59 -2 -7 0 54.61 2.87 -2 -7 0 55.32 2.86 -2 -7 0 50.60 2.82 2 7 0 51.87 2.78 2 7 0 51.50 2.83 2 7 0 55.27 2.49 2 7 0 55.00 2.57 -3 -7 0 -0.30 0.61 -3 -7 0 -0.74 0.63 -3 -7 0 -0.46 0.73 -3 -7 0 0.16 0.45 3 7 0 -0.36 0.46 3 7 0 -0.31 0.41 3 7 0 -0.48 0.55 3 7 0 -1.40 0.68 -4 -7 0 256.96 11.13 -4 -7 0 258.20 10.90 -4 -7 0 267.36 10.98 -4 -7 0 280.21 11.23 4 7 0 274.04 11.13 4 7 0 271.42 11.00 4 7 0 270.17 10.69 4 7 0 266.32 10.48 -5 -7 0 0.35 0.89 -5 -7 0 0.10 0.78 -5 -7 0 -1.03 0.90 -5 -7 0 0.78 0.62 5 7 0 -0.12 0.62 5 7 0 -0.66 0.46 5 7 0 1.16 0.67 5 7 0 -0.75 0.87 -6 -7 0 254.54 10.19 -6 -7 0 232.16 10.08 -6 -7 0 232.35 9.92 -6 -7 0 229.83 9.80 6 7 0 240.71 9.26 6 7 0 235.33 9.69 -7 -7 0 0.41 0.96 -7 -7 0 0.13 0.61 -7 -7 0 0.43 0.90 -8 -7 0 38.84 2.75 -8 -7 0 35.50 2.21 -9 -7 0 48.94 3.31 -9 -7 0 52.38 2.87 -10 -7 0 50.03 2.87 -11 -7 0 4.72 1.12 -12 -7 0 10.51 1.46 -13 -7 0 1.30 1.07 17 -8 0 30.77 3.27 16 -8 0 8.67 2.04 -16 8 0 9.10 1.06 -16 8 0 9.15 1.82 -16 8 0 9.07 1.68 15 -8 0 0.29 1.39 -15 8 0 -0.84 1.13 14 -8 0 -1.44 1.15 -14 8 0 -0.29 1.02 13 -8 0 7.77 1.66 13 -8 0 8.33 1.60 -13 8 0 5.54 1.28 -13 8 0 6.17 0.87 12 -8 0 15.42 1.96 12 -8 0 14.44 1.87 -12 8 0 12.88 1.13 -12 8 0 11.20 1.50 11 -8 0 44.26 3.13 11 -8 0 48.38 3.20 -11 8 0 52.63 2.84 -11 8 0 50.90 2.51 -11 8 0 51.85 2.41 10 -8 0 78.54 4.42 10 -8 0 82.31 4.42 -10 8 0 87.84 3.95 -10 8 0 83.84 3.77 -10 8 0 86.91 3.66 9 -8 0 8.51 1.36 9 -8 0 8.78 1.29 -9 8 0 8.64 0.78 -9 8 0 8.43 0.94 -9 8 0 9.07 1.04 -9 8 0 8.72 1.03 8 -8 0 20.91 1.81 8 -8 0 20.32 1.67 -8 8 0 19.36 1.22 -8 8 0 20.10 1.39 -8 8 0 18.33 1.40 -8 8 0 19.88 1.37 7 -8 0 148.77 7.12 7 -8 0 157.58 7.16 -7 8 0 159.15 6.42 -7 8 0 159.44 6.74 -7 8 0 169.56 6.59 -7 8 0 161.18 6.75 -7 8 0 165.57 6.60 6 -8 0 50.14 2.78 6 -8 0 43.02 2.34 6 -8 0 52.66 2.45 6 -8 0 48.84 2.64 -6 8 0 52.94 2.40 -6 8 0 46.83 2.51 -6 8 0 51.85 2.33 -6 8 0 49.24 2.33 -6 8 0 50.87 2.58 5 -8 0 257.61 9.58 5 -8 0 248.53 9.85 5 -8 0 237.25 10.34 5 -8 0 240.52 10.01 5 -8 0 241.35 10.43 -5 8 0 247.16 9.92 -5 8 0 254.18 10.12 -5 8 0 254.24 9.75 -5 8 0 239.88 10.12 -5 8 0 247.82 9.48 4 -8 0 48.98 2.23 4 -8 0 48.38 2.23 4 -8 0 40.59 2.37 4 -8 0 43.31 2.43 4 -8 0 43.55 2.23 4 -8 0 48.31 2.41 -4 8 0 48.17 2.51 -4 8 0 48.32 2.25 -4 8 0 47.28 2.12 -4 8 0 47.18 2.22 -4 8 0 47.45 2.50 -4 8 0 47.82 2.14 3 -8 0 156.81 6.85 3 -8 0 161.51 6.67 3 -8 0 154.86 6.88 3 -8 0 164.18 6.43 3 -8 0 160.84 6.74 -3 8 0 170.19 6.49 -3 8 0 159.65 6.95 -3 8 0 164.26 6.95 -3 8 0 165.25 6.73 -3 8 0 167.03 6.59 2 -8 0 7.23 0.80 2 -8 0 8.79 0.82 2 -8 0 6.78 0.99 2 -8 0 6.17 0.72 2 -8 0 5.19 0.93 -2 8 0 7.53 0.82 -2 8 0 6.31 0.98 -2 8 0 5.92 0.71 -2 8 0 5.85 0.98 -2 8 0 6.04 0.68 1 -8 0 488.22 19.50 1 -8 0 463.47 19.56 1 -8 0 486.82 19.16 1 -8 0 489.35 19.53 -1 8 0 528.02 19.52 -1 8 0 504.99 18.89 -1 8 0 471.35 19.58 -1 8 0 497.03 19.69 -1 8 0 483.96 18.92 0 -8 0 0.37 0.80 0 -8 0 2.17 0.77 0 -8 0 2.28 0.57 0 8 0 2.31 0.53 0 8 0 1.76 0.57 0 8 0 0.72 0.75 0 8 0 0.08 0.74 -1 -8 0 183.92 8.23 -1 -8 0 195.08 8.03 -1 -8 0 195.79 8.15 1 8 0 190.03 7.83 1 8 0 203.68 8.28 1 8 0 199.83 8.29 1 8 0 188.35 7.74 -2 -8 0 11.37 1.31 -2 -8 0 10.36 1.01 -2 -8 0 11.08 1.35 2 8 0 10.68 1.31 2 8 0 9.01 1.15 2 8 0 13.22 1.05 2 8 0 10.76 0.99 -3 -8 0 43.69 2.77 -3 -8 0 44.40 2.69 -3 -8 0 44.84 2.38 -3 -8 0 47.58 2.75 3 8 0 48.28 2.42 3 8 0 43.02 2.52 3 8 0 45.14 2.71 3 8 0 45.92 2.26 -4 -8 0 54.70 3.27 -4 -8 0 55.38 3.21 -4 -8 0 63.03 3.32 -4 -8 0 57.52 2.93 4 8 0 60.82 2.96 4 8 0 61.79 3.08 4 8 0 58.53 2.75 4 8 0 57.71 3.23 -5 -8 0 90.82 4.58 -5 -8 0 101.66 4.67 -5 -8 0 89.02 4.23 -5 -8 0 90.94 4.58 5 8 0 92.72 4.28 5 8 0 91.64 4.26 5 8 0 94.50 4.53 5 8 0 90.58 3.93 -6 -8 0 2.91 0.78 -6 -8 0 2.47 1.04 -6 -8 0 2.97 1.15 6 8 0 1.64 0.51 6 8 0 2.37 0.71 6 8 0 2.70 0.87 -7 -8 0 6.73 1.05 -7 -8 0 8.52 1.53 -7 -8 0 8.13 1.45 -8 -8 0 1.61 0.86 -8 -8 0 2.57 1.28 -9 -8 0 7.22 1.57 -9 -8 0 5.92 1.13 -10 -8 0 -0.22 0.87 -11 -8 0 55.85 3.27 -12 -8 0 17.92 1.85 17 -9 0 22.98 2.93 -17 9 0 25.84 1.86 -17 9 0 23.50 2.57 16 -9 0 5.80 1.88 -16 9 0 4.20 1.40 -16 9 0 5.59 0.99 -16 9 0 5.70 1.56 15 -9 0 25.61 2.94 -15 9 0 32.36 1.94 -15 9 0 32.05 2.59 14 -9 0 12.14 2.03 14 -9 0 14.57 2.10 -14 9 0 11.42 1.20 -14 9 0 17.54 1.86 13 -9 0 2.09 1.26 13 -9 0 3.67 1.46 -13 9 0 1.93 0.97 -13 9 0 2.30 1.05 -13 9 0 1.36 0.79 12 -9 0 124.80 6.59 12 -9 0 131.56 6.63 -12 9 0 132.93 5.72 -12 9 0 134.24 5.86 -12 9 0 137.59 5.90 11 -9 0 28.77 2.48 11 -9 0 29.55 2.41 -11 9 0 28.53 2.01 -11 9 0 31.20 2.02 -11 9 0 27.06 1.84 10 -9 0 89.17 4.64 10 -9 0 85.35 4.55 -10 9 0 89.94 4.03 -10 9 0 89.00 3.80 -10 9 0 80.54 3.94 -10 9 0 85.49 3.96 9 -9 0 2.86 0.93 9 -9 0 3.97 1.11 -9 9 0 2.14 0.59 -9 9 0 2.85 0.77 -9 9 0 2.60 0.73 -9 9 0 1.57 0.77 8 -9 0 143.29 6.52 8 -9 0 133.78 6.45 -8 9 0 138.41 6.03 -8 9 0 140.96 6.05 -8 9 0 147.73 5.92 -8 9 0 140.10 5.83 -8 9 0 134.85 5.72 7 -9 0 15.79 1.30 7 -9 0 19.57 1.59 7 -9 0 20.15 1.71 -7 9 0 22.11 1.35 -7 9 0 18.43 1.41 -7 9 0 17.61 1.54 -7 9 0 16.10 1.26 -7 9 0 20.17 1.57 6 -9 0 233.00 9.92 6 -9 0 244.62 9.25 6 -9 0 223.76 9.46 6 -9 0 230.92 9.98 -6 9 0 240.95 9.66 -6 9 0 236.47 9.66 -6 9 0 227.39 9.01 -6 9 0 232.78 9.41 -6 9 0 221.09 9.24 5 -9 0 2.22 0.73 5 -9 0 3.76 0.71 5 -9 0 2.03 0.56 5 -9 0 2.87 0.77 -5 9 0 3.35 0.84 -5 9 0 3.33 0.58 -5 9 0 3.19 0.61 -5 9 0 2.12 0.76 -5 9 0 3.61 0.60 -5 9 0 2.75 0.51 4 -9 0 23.39 1.41 4 -9 0 24.32 1.42 4 -9 0 20.76 1.53 4 -9 0 20.94 1.61 4 -9 0 21.57 1.47 4 -9 0 22.12 1.53 -4 9 0 23.14 1.70 -4 9 0 20.32 1.35 -4 9 0 22.77 1.29 -4 9 0 22.26 1.31 -4 9 0 19.33 1.65 -4 9 0 23.44 1.41 3 -9 0 50.71 2.59 3 -9 0 49.06 2.57 3 -9 0 58.24 2.53 3 -9 0 51.18 2.70 3 -9 0 50.79 2.77 -3 9 0 52.09 2.43 -3 9 0 49.35 2.80 -3 9 0 56.00 2.58 -3 9 0 52.13 2.83 -3 9 0 57.45 2.54 2 -9 0 81.77 3.84 2 -9 0 82.45 4.05 2 -9 0 89.16 3.70 2 -9 0 82.60 3.74 2 -9 0 85.01 4.00 -2 9 0 85.97 3.68 -2 9 0 88.54 4.12 -2 9 0 82.59 3.74 -2 9 0 82.36 4.08 -2 9 0 90.69 3.88 1 -9 0 16.35 1.23 1 -9 0 12.93 1.39 1 -9 0 15.95 1.01 1 -9 0 14.35 1.45 -1 9 0 16.88 1.19 -1 9 0 15.77 1.52 -1 9 0 16.00 1.16 -1 9 0 15.96 1.52 0 -9 0 79.81 3.93 0 -9 0 77.53 3.64 0 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39.56 2.33 16 -10 0 5.78 1.94 -16 10 0 5.39 0.99 -16 10 0 6.87 1.45 -16 10 0 7.64 1.63 15 -10 0 0.21 1.52 15 -10 0 1.71 1.46 -15 10 0 3.72 1.24 -15 10 0 2.82 0.93 -15 10 0 1.48 1.20 14 -10 0 23.89 2.77 14 -10 0 29.21 2.74 -14 10 0 27.77 1.93 -14 10 0 29.84 2.30 -14 10 0 28.05 2.18 13 -10 0 38.53 3.03 13 -10 0 35.48 3.01 -13 10 0 36.53 2.46 -13 10 0 32.60 2.20 -13 10 0 38.98 2.44 12 -10 0 7.11 1.63 12 -10 0 7.01 1.46 -12 10 0 6.97 1.09 -12 10 0 7.37 1.22 -12 10 0 7.44 1.19 11 -10 0 16.10 1.95 11 -10 0 12.59 1.88 -11 10 0 17.68 1.57 -11 10 0 15.66 1.44 -11 10 0 15.66 1.53 10 -10 0 3.79 1.08 10 -10 0 0.84 1.05 -10 10 0 2.75 0.87 -10 10 0 2.97 0.85 -10 10 0 2.17 0.81 9 -10 0 1.37 0.98 9 -10 0 3.96 0.99 -9 10 0 3.42 0.77 -9 10 0 1.95 0.85 -9 10 0 2.52 0.79 -9 10 0 1.13 0.60 8 -10 0 33.39 2.27 8 -10 0 36.09 2.46 -8 10 0 36.26 2.03 -8 10 0 31.49 2.11 -8 10 0 33.55 2.19 -8 10 0 34.51 1.89 -8 10 0 35.19 1.93 7 -10 0 7.25 0.94 7 -10 0 8.63 1.29 7 -10 0 10.07 1.24 -7 10 0 8.99 0.98 -7 10 0 8.67 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0 175.29 7.87 1 -10 0 198.20 8.02 -1 10 0 190.12 8.17 -1 10 0 183.72 8.15 -1 10 0 187.27 7.61 -1 10 0 192.97 7.69 0 -10 0 92.27 4.58 0 -10 0 98.10 4.61 0 -10 0 93.20 4.30 0 10 0 95.13 4.60 0 10 0 92.65 4.61 0 10 0 94.38 4.14 -1 -10 0 92.32 4.58 -1 -10 0 90.27 4.25 -1 -10 0 97.64 4.62 1 10 0 90.72 4.60 1 10 0 94.68 4.11 1 10 0 92.52 4.55 1 10 0 92.58 4.20 -2 -10 0 11.45 1.60 -2 -10 0 11.38 1.19 -2 -10 0 12.72 1.53 2 10 0 11.21 1.13 2 10 0 12.01 1.45 2 10 0 11.00 1.22 2 10 0 12.82 1.60 -3 -10 0 73.24 4.00 -3 -10 0 75.24 3.66 -3 -10 0 76.67 4.10 3 10 0 74.63 4.01 3 10 0 79.18 3.89 3 10 0 72.45 3.49 3 10 0 72.28 3.67 -4 -10 0 26.61 2.27 -4 -10 0 28.20 1.93 -4 -10 0 29.57 2.51 4 10 0 25.44 1.91 4 10 0 28.13 1.83 4 10 0 25.40 2.25 4 10 0 26.46 2.10 -5 -10 0 128.04 6.35 -5 -10 0 130.59 6.04 -5 -10 0 142.79 6.45 5 10 0 136.75 6.05 5 10 0 133.72 5.65 -6 -10 0 1.88 1.30 -6 -10 0 2.00 0.92 -6 -10 0 1.71 1.16 6 10 0 1.14 0.65 6 10 0 2.90 0.99 -7 -10 0 3.61 1.04 -7 -10 0 5.73 1.63 -8 -10 0 63.97 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