data_uc124mc _audit_creation_date 2016-03-20 _audit_creation_method ; Olex2 1.2 (compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155) ; _shelxl_version_number 2014/6 _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_name '' _publ_contact_author_phone ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C45 H46 Ni' _chemical_formula_sum 'C45 H46 Ni' _chemical_formula_weight 645.53 _chemical_melting_point ? _chemical_oxdiff_formula C45H45Ni loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ni' 'Ni' -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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. ; _space_group_crystal_system 'monoclinic' _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 23.2006(3) _cell_length_b 15.05392(15) _cell_length_c 21.1694(2) _cell_angle_alpha 90 _cell_angle_beta 110.0972(15) _cell_angle_gamma 90 _cell_volume 6943.42(16) _cell_formula_units_Z 8 _cell_measurement_reflns_used 18309 _cell_measurement_temperature 123(1) _cell_measurement_theta_max 66.4330 _cell_measurement_theta_min 3.5550 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 1.018 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.85524 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour 'reddish violet' _exptl_crystal_colour_lustre . _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary violet _exptl_crystal_density_diffrn 1.235 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description block _exptl_crystal_F_000 2752 _exptl_crystal_size_max 0.414 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.068 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0326 _diffrn_reflns_av_unetI/netI 0.0223 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 34576 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 66.500 _diffrn_reflns_theta_max 66.786 _diffrn_reflns_theta_min 3.569 _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 123(1) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2548 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega 11.00 90.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - 41.5337 -125.0000 -60.0000 79 #__ type_ start__ end____ width___ exp.time_ 2 omega 25.00 117.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - 41.5337 77.0000 60.0000 92 #__ type_ start__ end____ width___ exp.time_ 3 omega 23.00 130.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 93.5000 -92.0000 -36.6875 107 #__ type_ start__ end____ width___ exp.time_ 4 omega 20.00 65.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 93.5000 -30.0000 150.0000 45 #__ type_ start__ end____ width___ exp.time_ 5 omega 85.00 168.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 93.5000 61.0000 60.0000 83 #__ type_ start__ end____ width___ exp.time_ 6 omega 78.00 128.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 93.5000 125.0000 -120.0000 50 #__ type_ start__ end____ width___ exp.time_ 7 omega 93.00 119.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 93.5000 -93.0000 42.3738 26 #__ type_ start__ end____ width___ exp.time_ 8 omega 142.00 168.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 93.5000 125.0000 -120.0000 26 #__ type_ start__ end____ width___ exp.time_ 9 omega 22.00 86.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 93.5000 -125.0000 -60.0000 64 #__ type_ start__ end____ width___ exp.time_ 10 omega 19.00 95.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 93.5000 -125.0000 60.0000 76 #__ type_ start__ end____ width___ exp.time_ 11 omega 19.00 52.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 93.5000 -61.0000 90.0000 33 #__ type_ start__ end____ width___ exp.time_ 12 omega 64.00 120.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 93.5000 -61.0000 90.0000 56 #__ type_ start__ end____ width___ exp.time_ 13 omega 36.00 78.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 93.5000 -93.0000 42.3738 42 #__ type_ start__ end____ width___ exp.time_ 14 omega 15.00 117.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - 41.5337 38.0000 0.0000 102 #__ type_ start__ end____ width___ exp.time_ 15 omega 8.00 120.00 1.0000 5.0000 omega____ theta____ kappa____ phi______ frames - 41.5337 77.0000 -150.0000 112 #__ type_ start__ end____ width___ exp.time_ 16 omega 66.00 168.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 93.5000 45.0000 150.0000 102 #__ type_ start__ end____ width___ exp.time_ 17 omega 66.00 168.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 93.5000 45.0000 -30.0000 102 #__ type_ start__ end____ width___ exp.time_ 18 omega 63.00 168.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 93.5000 61.0000 30.0000 105 #__ type_ start__ end____ width___ exp.time_ 19 omega 63.00 168.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 93.5000 61.0000 -90.0000 105 #__ type_ start__ end____ width___ exp.time_ 20 omega 15.00 75.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 93.5000 -77.0000 150.0000 60 #__ type_ start__ end____ width___ exp.time_ 21 omega 60.00 172.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 93.5000 77.0000 90.0000 112 #__ type_ start__ end____ width___ exp.time_ 22 omega 63.00 73.00 1.0000 20.0000 omega____ theta____ kappa____ phi______ frames - 93.5000 64.0000 -146.4522 10 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, AtlasS2, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0026149000 _diffrn_orient_matrix_UB_12 -0.0911955000 _diffrn_orient_matrix_UB_13 0.0339358000 _diffrn_orient_matrix_UB_21 0.0060108000 _diffrn_orient_matrix_UB_22 -0.0457899000 _diffrn_orient_matrix_UB_23 -0.0625166000 _diffrn_orient_matrix_UB_31 0.0703897000 _diffrn_orient_matrix_UB_32 0.0073015000 _diffrn_orient_matrix_UB_33 0.0308329000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'Enhance Ultra (Cu) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 5507 _reflns_number_total 6123 _reflns_odcompleteness_completeness 98.59 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _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. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _refine_diff_density_max 0.401 _refine_diff_density_min -0.468 _refine_diff_density_rms 0.108 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 438 _refine_ls_number_reflns 6123 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0390 _refine_ls_R_factor_gt 0.0335 _refine_ls_restrained_S_all 1.083 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+4.3575P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0934 _refine_ls_wR_factor_ref 0.1023 _refine_special_details 'The metal bonded H atom was disorded over two sites with 0.5:0.5 occupancies. One methyl group was disordered over two sites which was refined with split model using sadi and simu restraints.' _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C45-C44 \\sim C45A-C44 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints C45 \\sim C45A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 4. Others Fixed Sof: H44B(0.66) H44A(0.66) H44C(0.34) H44D(0.34) C45(0.66) H45A(0.66) H45B(0.66) H45C(0.66) C45A(0.34) H45D(0.34) H45E(0.34) H45F(0.34) H(0.5) HA(0.5) 5.a Secondary CH2 refined with riding coordinates: C12(H12A,H12B), C28(H28A,H28B), C20(H20A,H20B), C36(H36A,H36B), C44(H44B, H44A), C44(H44C,H44D) 5.b Aromatic/amide H refined with riding coordinates: C39(H39), C43(H43), C31(H31), C23(H23), C32(H32), C42(H42), C40(H40), C8(H8), C7(H7), C24(H24), C10(H10), C11(H11), C15(H15), C27(H27), C19(H19), C35(H35), C18(H18), C34(H34), C16(H16), C26(H26) 5.c Idealised Me refined as rotating group: C29(H29A,H29B,H29C), C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C37(H37A,H37B, H37C), C45(H45A,H45B,H45C), C45A(H45D,H45E,H45F) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary ? loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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 Ni1 Ni 0.55215(2) 0.74520(2) 0.27360(2) 0.01955(10) Uani 1 1 d . . . . . C6 C 0.62116(7) 0.68396(9) 0.42604(7) 0.0212(3) Uani 1 1 d . . . . . C1 C 0.62659(6) 0.71692(10) 0.36223(7) 0.0206(3) Uani 1 1 d . . . . . C5 C 0.63077(6) 0.66419(10) 0.30741(7) 0.0209(3) Uani 1 1 d . . . . . C30 C 0.63995(7) 0.69901(9) 0.19018(7) 0.0228(3) Uani 1 1 d . . . . . C38 C 0.63080(7) 0.56553(10) 0.30530(7) 0.0213(3) Uani 1 1 d . . . . . C4 C 0.63516(7) 0.72399(10) 0.25609(7) 0.0218(3) Uani 1 1 d . . . . . C2 C 0.62780(7) 0.80894(10) 0.34477(7) 0.0218(3) Uani 1 1 d . . . . . C14 C 0.62245(7) 0.88617(10) 0.38575(7) 0.0224(3) Uani 1 1 d . . . . . C39 C 0.58630(7) 0.51595(10) 0.32021(8) 0.0260(3) Uani 1 1 d . . . . . H39 H 0.5547 0.5456 0.3310 0.031 Uiso 1 1 calc R . . . . C3 C 0.63360(7) 0.81340(10) 0.27927(7) 0.0223(3) Uani 1 1 d . . . . . C9 C 0.61403(8) 0.62775(10) 0.55039(7) 0.0256(3) Uani 1 1 d . . . . . C43 C 0.67611(7) 0.51979(10) 0.28968(8) 0.0252(3) Uani 1 1 d . . . . . H43 H 0.7066 0.5521 0.2787 0.030 Uiso 1 1 calc R . . . . C31 C 0.68770(8) 0.73176(11) 0.17110(8) 0.0284(3) Uani 1 1 d . . . . . H31 H 0.7173 0.7703 0.2006 0.034 Uiso 1 1 calc R . . . . C23 C 0.67784(8) 0.96373(10) 0.27374(8) 0.0270(3) Uani 1 1 d . . . . . H23 H 0.7062 0.9547 0.3179 0.032 Uiso 1 1 calc R . . . . C25 C 0.63828(8) 1.05920(10) 0.17572(8) 0.0294(4) Uani 1 1 d . . . . . C17 C 0.61481(8) 1.03568(10) 0.46276(8) 0.0295(3) Uani 1 1 d . . . . . C32 C 0.69270(8) 0.70893(12) 0.10957(8) 0.0336(4) Uani 1 1 d . . . . . H32 H 0.7260 0.7316 0.0979 0.040 Uiso 1 1 calc R . . . . C42 C 0.67761(8) 0.42752(11) 0.28981(8) 0.0299(4) Uani 1 1 d . . . . . H42 H 0.7095 0.3979 0.2796 0.036 Uiso 1 1 calc R . . . . C22 C 0.63601(7) 0.89680(10) 0.24283(8) 0.0242(3) Uani 1 1 d . . . . . C40 C 0.58767(8) 0.42377(11) 0.31946(9) 0.0322(4) Uani 1 1 d . . . . . H40 H 0.5567 0.3913 0.3293 0.039 Uiso 1 1 calc R . . . . C8 C 0.56854(8) 0.68042(11) 0.50675(8) 0.0289(3) Uani 1 1 d . . . . . H8 H 0.5342 0.6973 0.5188 0.035 Uiso 1 1 calc R . . . . C7 C 0.57220(7) 0.70895(11) 0.44586(8) 0.0276(3) Uani 1 1 d . . . . . H7 H 0.5409 0.7460 0.4174 0.033 Uiso 1 1 calc R . . . . C24 C 0.67868(8) 1.04364(10) 0.24077(9) 0.0294(3) Uani 1 1 d . . . . . H24 H 0.7073 1.0883 0.2631 0.035 Uiso 1 1 calc R . . . . C10 C 0.66265(8) 0.60245(11) 0.53019(8) 0.0294(4) Uani 1 1 d . . . . . H10 H 0.6942 0.5659 0.5589 0.035 Uiso 1 1 calc R . . . . C33 C 0.64995(8) 0.65359(11) 0.06472(8) 0.0316(4) Uani 1 1 d . . . . . C11 C 0.66615(7) 0.62956(10) 0.46868(8) 0.0263(3) Uani 1 1 d . . . . . H11 H 0.6996 0.6107 0.4558 0.032 Uiso 1 1 calc R . . . . C15 C 0.66088(8) 0.89445(10) 0.45250(8) 0.0272(3) Uani 1 1 d . . . . . H15 H 0.6901 0.8493 0.4725 0.033 Uiso 1 1 calc R . . . . C27 C 0.59537(8) 0.91261(11) 0.17779(8) 0.0304(4) Uani 1 1 d . . . . . H27 H 0.5663 0.8684 0.1555 0.037 Uiso 1 1 calc R . . . . C19 C 0.57940(8) 0.95266(10) 0.35870(8) 0.0292(3) Uani 1 1 d . . . . . H19 H 0.5522 0.9477 0.3135 0.035 Uiso 1 1 calc R . . . . C35 C 0.59706(8) 0.64349(10) 0.14542(8) 0.0285(3) Uani 1 1 d . . . . . H35 H 0.5640 0.6203 0.1571 0.034 Uiso 1 1 calc R . . . . C18 C 0.57554(8) 1.02612(11) 0.39664(9) 0.0322(4) Uani 1 1 d . . . . . H18 H 0.5456 1.0706 0.3771 0.039 Uiso 1 1 calc R . . . . C34 C 0.60219(8) 0.62168(11) 0.08375(8) 0.0318(4) Uani 1 1 d . . . . . H34 H 0.5722 0.5840 0.0539 0.038 Uiso 1 1 calc R . . . . C16 C 0.65677(8) 0.96840(11) 0.49008(8) 0.0316(4) Uani 1 1 d . . . . . H16 H 0.6833 0.9729 0.5355 0.038 Uiso 1 1 calc R . . . . C41 C 0.63350(8) 0.37790(11) 0.30452(9) 0.0343(4) Uani 1 1 d . . . . . C12 C 0.61269(9) 0.60117(11) 0.61877(8) 0.0323(4) Uani 1 1 d . . . . . H12A H 0.6348 0.6469 0.6518 0.039 Uiso 1 1 calc R . . . . H12B H 0.6355 0.5447 0.6321 0.039 Uiso 1 1 calc R . . . . C26 C 0.59692(8) 0.99232(11) 0.14522(9) 0.0326(4) Uani 1 1 d . . . . . H26 H 0.5689 1.0012 0.1009 0.039 Uiso 1 1 calc R . . . . C28 C 0.63716(9) 1.14570(11) 0.13842(10) 0.0365(4) Uani 1 1 d . . . . . H28A H 0.6168 1.1915 0.1570 0.044 Uiso 1 1 calc R . . . . H28B H 0.6118 1.1370 0.0906 0.044 Uiso 1 1 calc R . . . . C20 C 0.61370(9) 1.11781(11) 0.50354(9) 0.0384(4) Uani 1 1 d . . . . . H20A H 0.6354 1.1043 0.5517 0.046 Uiso 1 1 calc R . . . . H20B H 0.6370 1.1654 0.4907 0.046 Uiso 1 1 calc R . . . . C36 C 0.65263(10) 0.62996(13) -0.00393(9) 0.0425(5) Uani 1 1 d . . . . . H36A H 0.6320 0.6776 -0.0360 0.051 Uiso 1 1 calc R . . . . H36B H 0.6291 0.5745 -0.0195 0.051 Uiso 1 1 calc R . . . . C29 C 0.69961(9) 1.18061(11) 0.14182(9) 0.0368(4) Uani 1 1 d . . . . . H29A H 0.6942 1.2342 0.1141 0.055 Uiso 1 1 calc GR . . . . H29B H 0.7209 1.1351 0.1250 0.055 Uiso 1 1 calc GR . . . . H29C H 0.7239 1.1950 0.1885 0.055 Uiso 1 1 calc GR . . . . C13 C 0.54911(10) 0.58937(14) 0.62318(10) 0.0448(5) Uani 1 1 d . . . . . H13A H 0.5255 0.5476 0.5884 0.067 Uiso 1 1 calc GR . . . . H13B H 0.5280 0.6469 0.6163 0.067 Uiso 1 1 calc GR . . . . H13C H 0.5528 0.5661 0.6676 0.067 Uiso 1 1 calc GR . . . . C21 C 0.55074(11) 1.15260(14) 0.49557(11) 0.0507(5) Uani 1 1 d . . . . . H21A H 0.5304 1.1724 0.4491 0.076 Uiso 1 1 calc GR . . . . H21B H 0.5544 1.2027 0.5263 0.076 Uiso 1 1 calc GR . . . . H21C H 0.5265 1.1053 0.5062 0.076 Uiso 1 1 calc GR . . . . C37 C 0.71683(12) 0.61733(15) -0.00618(11) 0.0526(5) Uani 1 1 d . . . . . H37A H 0.7391 0.6738 0.0040 0.079 Uiso 1 1 calc GR . . . . H37B H 0.7141 0.5972 -0.0511 0.079 Uiso 1 1 calc GR . . . . H37C H 0.7387 0.5728 0.0272 0.079 Uiso 1 1 calc GR . . . . C44 C 0.63514(12) 0.27724(13) 0.30398(16) 0.0651(7) Uani 1 1 d D . . . . H44B H 0.6590 0.2587 0.2754 0.078 Uiso 0.66 1 calc R . P A 1 H44A H 0.6581 0.2570 0.3503 0.078 Uiso 0.66 1 calc R . P A 1 H44C H 0.6109 0.2600 0.2572 0.078 Uiso 0.34 1 calc R . P B 2 H44D H 0.6782 0.2617 0.3103 0.078 Uiso 0.34 1 calc R . P B 2 C45 C 0.5771(2) 0.2306(2) 0.2808(2) 0.0613(10) Uani 0.66 1 d D U P C 1 H45A H 0.5537 0.2487 0.2346 0.092 Uiso 0.66 1 calc GR . P C 1 H45B H 0.5536 0.2450 0.3101 0.092 Uiso 0.66 1 calc GR . P C 1 H45C H 0.5846 0.1664 0.2821 0.092 Uiso 0.66 1 calc GR . P C 1 C45A C 0.6193(4) 0.2240(4) 0.3404(4) 0.0587(19) Uani 0.34 1 d D U P C 2 H45D H 0.5762 0.2344 0.3353 0.088 Uiso 0.34 1 calc GR . P C 2 H45E H 0.6451 0.2328 0.3875 0.088 Uiso 0.34 1 calc GR . P C 2 H45F H 0.6241 0.1629 0.3269 0.088 Uiso 0.34 1 calc GR . P C 2 H H 0.5039(15) 0.687(2) 0.2268(15) 0.018(8) Uiso 0.5 1 d . . P D 2 HA H 0.5034(17) 0.797(2) 0.2228(16) 0.028(9) Uiso 0.5 1 d . . P E 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ni1 0.02354(16) 0.01611(15) 0.02063(15) 0.00022(9) 0.00966(11) 0.00054(9) C6 0.0275(8) 0.0167(7) 0.0199(7) -0.0020(5) 0.0089(6) -0.0016(6) C1 0.0215(7) 0.0191(7) 0.0215(7) 0.0001(6) 0.0077(6) 0.0017(6) C5 0.0230(7) 0.0191(7) 0.0227(7) 0.0006(6) 0.0107(6) 0.0021(6) C30 0.0305(8) 0.0171(7) 0.0235(7) 0.0041(6) 0.0130(6) 0.0050(6) C38 0.0297(8) 0.0179(7) 0.0176(7) 0.0006(5) 0.0096(6) 0.0025(6) C4 0.0233(7) 0.0185(7) 0.0254(7) 0.0019(6) 0.0107(6) 0.0013(6) C2 0.0227(7) 0.0191(7) 0.0240(7) -0.0001(6) 0.0086(6) -0.0008(6) C14 0.0280(8) 0.0178(7) 0.0241(7) -0.0018(6) 0.0122(6) -0.0030(6) C39 0.0331(8) 0.0207(7) 0.0294(8) 0.0001(6) 0.0174(7) 0.0024(6) C3 0.0243(8) 0.0199(7) 0.0247(7) 0.0003(6) 0.0110(6) 0.0000(6) C9 0.0384(9) 0.0175(7) 0.0229(7) -0.0021(6) 0.0132(7) -0.0020(6) C43 0.0293(8) 0.0229(8) 0.0262(7) 0.0001(6) 0.0129(6) 0.0007(6) C31 0.0315(9) 0.0283(8) 0.0278(8) 0.0031(6) 0.0135(7) 0.0016(7) C23 0.0323(8) 0.0237(8) 0.0283(8) 0.0003(6) 0.0147(7) -0.0010(6) C25 0.0367(9) 0.0218(8) 0.0368(9) 0.0046(7) 0.0218(7) 0.0059(6) C17 0.0384(9) 0.0205(8) 0.0326(8) -0.0060(6) 0.0161(7) -0.0041(6) C32 0.0394(9) 0.0370(9) 0.0326(9) 0.0101(7) 0.0229(8) 0.0074(7) C42 0.0370(9) 0.0237(8) 0.0333(8) -0.0015(6) 0.0176(7) 0.0071(7) C22 0.0321(8) 0.0175(7) 0.0287(8) 0.0003(6) 0.0177(7) 0.0010(6) C40 0.0407(10) 0.0212(8) 0.0413(9) 0.0009(7) 0.0228(8) -0.0027(7) C8 0.0344(9) 0.0296(8) 0.0280(8) 0.0012(6) 0.0173(7) 0.0038(7) C7 0.0315(8) 0.0270(8) 0.0265(8) 0.0049(6) 0.0126(7) 0.0071(6) C24 0.0358(9) 0.0190(7) 0.0393(9) -0.0024(6) 0.0203(8) -0.0039(6) C10 0.0381(9) 0.0261(8) 0.0234(8) 0.0045(6) 0.0097(7) 0.0084(7) C33 0.0484(10) 0.0243(8) 0.0262(8) 0.0052(6) 0.0181(7) 0.0113(7) C11 0.0301(8) 0.0259(8) 0.0251(7) 0.0002(6) 0.0123(7) 0.0058(6) C15 0.0316(8) 0.0207(7) 0.0283(8) -0.0012(6) 0.0089(7) 0.0006(6) C27 0.0370(9) 0.0235(8) 0.0307(8) 0.0027(6) 0.0114(7) -0.0029(7) C19 0.0361(9) 0.0237(8) 0.0269(8) -0.0031(6) 0.0096(7) 0.0031(6) C35 0.0400(9) 0.0212(8) 0.0290(8) 0.0004(6) 0.0179(7) -0.0012(6) C18 0.0395(9) 0.0212(8) 0.0357(9) -0.0019(6) 0.0126(8) 0.0054(7) C34 0.0477(10) 0.0235(8) 0.0258(8) -0.0011(6) 0.0147(7) 0.0021(7) C16 0.0392(9) 0.0266(8) 0.0263(8) -0.0049(6) 0.0077(7) -0.0035(7) C41 0.0462(10) 0.0192(8) 0.0421(10) -0.0009(7) 0.0211(8) 0.0024(7) C12 0.0511(11) 0.0242(8) 0.0249(8) 0.0016(6) 0.0174(8) -0.0005(7) C26 0.0385(9) 0.0291(9) 0.0310(8) 0.0060(7) 0.0128(7) 0.0015(7) C28 0.0441(10) 0.0241(8) 0.0472(10) 0.0096(7) 0.0231(8) 0.0051(7) C20 0.0528(11) 0.0248(9) 0.0394(10) -0.0099(7) 0.0180(8) -0.0020(8) C36 0.0704(13) 0.0356(10) 0.0299(9) 0.0057(7) 0.0281(9) 0.0151(9) C29 0.0447(10) 0.0265(9) 0.0414(10) 0.0089(7) 0.0176(8) -0.0010(7) C13 0.0596(12) 0.0448(11) 0.0425(10) 0.0133(8) 0.0334(10) 0.0103(9) C21 0.0631(13) 0.0384(11) 0.0468(11) -0.0141(9) 0.0139(10) 0.0149(10) C37 0.0793(15) 0.0462(12) 0.0529(12) -0.0072(9) 0.0489(12) -0.0031(11) C44 0.0787(17) 0.0194(10) 0.118(2) -0.0032(11) 0.0609(16) 0.0035(10) C45 0.084(3) 0.0215(14) 0.101(3) -0.0108(17) 0.061(3) -0.0098(16) C45A 0.096(6) 0.030(3) 0.072(5) 0.007(3) 0.057(5) 0.001(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ni1 Ni1 2.2786(5) 2_655 ? Ni1 C1 2.1113(15) . ? Ni1 C5 2.1046(14) . ? Ni1 C4 2.1068(15) . ? Ni1 C2 2.1104(15) . ? Ni1 C3 2.1175(15) . ? Ni1 H 1.50(3) . ? Ni1 HA 1.49(4) . ? C6 C1 1.484(2) . ? C6 C7 1.391(2) . ? C6 C11 1.388(2) . ? C1 C5 1.437(2) . ? C1 C2 1.437(2) . ? C5 C38 1.486(2) . ? C5 C4 1.441(2) . ? C30 C4 1.486(2) . ? C30 C31 1.393(2) . ? C30 C35 1.392(2) . ? C38 C39 1.395(2) . ? C38 C43 1.388(2) . ? C4 C3 1.437(2) . ? C2 C14 1.481(2) . ? C2 C3 1.440(2) . ? C14 C15 1.393(2) . ? C14 C19 1.391(2) . ? C39 H39 0.9500 . ? C39 C40 1.388(2) . ? C3 C22 1.485(2) . ? C9 C8 1.388(2) . ? C9 C10 1.390(2) . ? C9 C12 1.512(2) . ? C43 H43 0.9500 . ? C43 C42 1.389(2) . ? C31 H31 0.9500 . ? C31 C32 1.390(2) . ? C23 H23 0.9500 . ? C23 C22 1.396(2) . ? C23 C24 1.394(2) . ? C25 C24 1.394(2) . ? C25 C26 1.388(2) . ? C25 C28 1.518(2) . ? C17 C18 1.391(2) . ? C17 C16 1.386(2) . ? C17 C20 1.513(2) . ? C32 H32 0.9500 . ? C32 C33 1.390(3) . ? C42 H42 0.9500 . ? C42 C41 1.386(2) . ? C22 C27 1.396(2) . ? C40 H40 0.9500 . ? C40 C41 1.392(2) . ? C8 H8 0.9500 . ? C8 C7 1.389(2) . ? C7 H7 0.9500 . ? C24 H24 0.9500 . ? C10 H10 0.9500 . ? C10 C11 1.393(2) . ? C33 C34 1.388(3) . ? C33 C36 1.518(2) . ? C11 H11 0.9500 . ? C15 H15 0.9500 . ? C15 C16 1.390(2) . ? C27 H27 0.9500 . ? C27 C26 1.391(2) . ? C19 H19 0.9500 . ? C19 C18 1.388(2) . ? C35 H35 0.9500 . ? C35 C34 1.390(2) . ? C18 H18 0.9500 . ? C34 H34 0.9500 . ? C16 H16 0.9500 . ? C41 C44 1.516(2) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C13 1.520(3) . ? C26 H26 0.9500 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C28 C29 1.520(3) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C20 C21 1.506(3) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C36 C37 1.518(3) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C44 H44B 0.9900 . ? C44 H44A 0.9900 . ? C44 H44C 0.9900 . ? C44 H44D 0.9900 . ? C44 C45 1.447(5) . ? C44 C45A 1.252(6) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C45A H45D 0.9800 . ? C45A H45E 0.9800 . ? C45A H45F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Ni1 Ni1 H 43.1(12) 2_655 . ? Ni1 Ni1 HA 41.8(14) 2_655 . ? C1 Ni1 Ni1 144.18(4) . 2_655 ? C1 Ni1 C3 66.79(6) . . ? C1 Ni1 H 131.9(12) . . ? C1 Ni1 HA 159.2(14) . . ? C5 Ni1 Ni1 144.57(4) . 2_655 ? C5 Ni1 C1 39.85(5) . . ? C5 Ni1 C4 40.02(6) . . ? C5 Ni1 C2 67.03(6) . . ? C5 Ni1 C3 67.01(6) . . ? C5 Ni1 H 104.4(12) . . ? C5 Ni1 HA 154.9(13) . . ? C4 Ni1 Ni1 145.08(4) . 2_655 ? C4 Ni1 C1 66.90(6) . . ? C4 Ni1 C2 66.94(6) . . ? C4 Ni1 C3 39.78(6) . . ? C4 Ni1 H 108.4(12) . . ? C4 Ni1 HA 117.8(13) . . ? C2 Ni1 Ni1 144.14(4) . 2_655 ? C2 Ni1 C1 39.79(6) . . ? C2 Ni1 C3 39.83(6) . . ? C2 Ni1 H 171.1(12) . . ? C2 Ni1 HA 121.0(14) . . ? C3 Ni1 Ni1 144.82(4) . 2_655 ? C3 Ni1 H 140.4(11) . . ? C3 Ni1 HA 103.1(14) . . ? C7 C6 C1 121.17(13) . . ? C11 C6 C1 120.57(13) . . ? C11 C6 C7 118.22(13) . . ? C6 C1 Ni1 125.22(10) . . ? C5 C1 Ni1 69.82(8) . . ? C5 C1 C6 126.94(13) . . ? C2 C1 Ni1 70.07(8) . . ? C2 C1 C6 124.87(13) . . ? C2 C1 C5 108.19(12) . . ? C1 C5 Ni1 70.33(8) . . ? C1 C5 C38 125.27(13) . . ? C1 C5 C4 107.80(13) . . ? C38 C5 Ni1 125.33(10) . . ? C4 C5 Ni1 70.07(8) . . ? C4 C5 C38 126.93(13) . . ? C31 C30 C4 120.41(14) . . ? C35 C30 C4 121.64(13) . . ? C35 C30 C31 117.95(14) . . ? C39 C38 C5 121.32(13) . . ? C43 C38 C5 120.75(13) . . ? C43 C38 C39 117.92(14) . . ? C5 C4 Ni1 69.90(8) . . ? C5 C4 C30 126.68(13) . . ? C30 C4 Ni1 124.86(11) . . ? C3 C4 Ni1 70.51(8) . . ? C3 C4 C5 108.12(12) . . ? C3 C4 C30 125.20(13) . . ? C1 C2 Ni1 70.14(8) . . ? C1 C2 C14 126.39(13) . . ? C1 C2 C3 108.02(12) . . ? C14 C2 Ni1 123.95(10) . . ? C3 C2 Ni1 70.35(8) . . ? C3 C2 C14 125.57(13) . . ? C15 C14 C2 120.74(14) . . ? C19 C14 C2 121.10(14) . . ? C19 C14 C15 118.16(14) . . ? C38 C39 H39 119.7 . . ? C40 C39 C38 120.70(14) . . ? C40 C39 H39 119.7 . . ? C4 C3 Ni1 69.71(8) . . ? C4 C3 C2 107.85(12) . . ? C4 C3 C22 127.21(13) . . ? C2 C3 Ni1 69.82(8) . . ? C2 C3 C22 124.92(13) . . ? C22 C3 Ni1 124.95(11) . . ? C8 C9 C10 117.61(14) . . ? C8 C9 C12 121.82(15) . . ? C10 C9 C12 120.52(14) . . ? C38 C43 H43 119.5 . . ? C38 C43 C42 121.05(15) . . ? C42 C43 H43 119.5 . . ? C30 C31 H31 119.5 . . ? C32 C31 C30 120.98(16) . . ? C32 C31 H31 119.5 . . ? C22 C23 H23 119.5 . . ? C24 C23 H23 119.5 . . ? C24 C23 C22 121.00(15) . . ? C24 C25 C28 122.92(16) . . ? C26 C25 C24 117.42(14) . . ? C26 C25 C28 119.65(16) . . ? C18 C17 C20 121.68(15) . . ? C16 C17 C18 117.89(14) . . ? C16 C17 C20 120.40(15) . . ? C31 C32 H32 119.4 . . ? C33 C32 C31 121.24(16) . . ? C33 C32 H32 119.4 . . ? C43 C42 H42 119.4 . . ? C41 C42 C43 121.29(15) . . ? C41 C42 H42 119.4 . . ? C23 C22 C3 120.73(14) . . ? C23 C22 C27 117.67(14) . . ? C27 C22 C3 121.56(14) . . ? C39 C40 H40 119.3 . . ? C39 C40 C41 121.37(15) . . ? C41 C40 H40 119.3 . . ? C9 C8 H8 119.3 . . ? C9 C8 C7 121.30(15) . . ? C7 C8 H8 119.3 . . ? C6 C7 H7 119.6 . . ? C8 C7 C6 120.87(14) . . ? C8 C7 H7 119.6 . . ? C23 C24 H24 119.4 . . ? C25 C24 C23 121.28(15) . . ? C25 C24 H24 119.4 . . ? C9 C10 H10 119.3 . . ? C9 C10 C11 121.43(14) . . ? C11 C10 H10 119.3 . . ? C32 C33 C36 122.69(16) . . ? C34 C33 C32 117.54(14) . . ? C34 C33 C36 119.74(17) . . ? C6 C11 C10 120.53(14) . . ? C6 C11 H11 119.7 . . ? C10 C11 H11 119.7 . . ? C14 C15 H15 119.8 . . ? C16 C15 C14 120.41(15) . . ? C16 C15 H15 119.8 . . ? C22 C27 H27 119.6 . . ? C26 C27 C22 120.83(15) . . ? C26 C27 H27 119.6 . . ? C14 C19 H19 119.5 . . ? C18 C19 C14 121.01(15) . . ? C18 C19 H19 119.5 . . ? C30 C35 H35 119.7 . . ? C34 C35 C30 120.60(15) . . ? C34 C35 H35 119.7 . . ? C17 C18 H18 119.5 . . ? C19 C18 C17 120.99(15) . . ? C19 C18 H18 119.5 . . ? C33 C34 C35 121.68(16) . . ? C33 C34 H34 119.2 . . ? C35 C34 H34 119.2 . . ? C17 C16 C15 121.51(15) . . ? C17 C16 H16 119.2 . . ? C15 C16 H16 119.2 . . ? C42 C41 C40 117.66(15) . . ? C42 C41 C44 120.97(16) . . ? C40 C41 C44 121.37(17) . . ? C9 C12 H12A 108.4 . . ? C9 C12 H12B 108.4 . . ? C9 C12 C13 115.42(15) . . ? H12A C12 H12B 107.5 . . ? C13 C12 H12A 108.4 . . ? C13 C12 H12B 108.4 . . ? C25 C26 C27 121.80(16) . . ? C25 C26 H26 119.1 . . ? C27 C26 H26 119.1 . . ? C25 C28 H28A 108.5 . . ? C25 C28 H28B 108.5 . . ? C25 C28 C29 115.24(15) . . ? H28A C28 H28B 107.5 . . ? C29 C28 H28A 108.5 . . ? C29 C28 H28B 108.5 . . ? C17 C20 H20A 108.5 . . ? C17 C20 H20B 108.5 . . ? H20A C20 H20B 107.5 . . ? C21 C20 C17 115.22(16) . . ? C21 C20 H20A 108.5 . . ? C21 C20 H20B 108.5 . . ? C33 C36 H36A 108.5 . . ? C33 C36 H36B 108.5 . . ? C33 C36 C37 115.00(18) . . ? H36A C36 H36B 107.5 . . ? C37 C36 H36A 108.5 . . ? C37 C36 H36B 108.5 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37B 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C41 C44 H44B 107.9 . . ? C41 C44 H44A 107.9 . . ? C41 C44 H44C 105.2 . . ? C41 C44 H44D 105.2 . . ? H44B C44 H44A 107.2 . . ? H44C C44 H44D 105.9 . . ? C45 C44 C41 117.7(2) . . ? C45 C44 H44B 107.9 . . ? C45 C44 H44A 107.9 . . ? C45A C44 C41 128.5(4) . . ? C45A C44 H44C 105.2 . . ? C45A C44 H44D 105.2 . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45B 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C44 C45A H45D 109.5 . . ? C44 C45A H45E 109.5 . . ? C44 C45A H45F 109.5 . . ? H45D C45A H45E 109.5 . . ? H45D C45A H45F 109.5 . . ? H45E C45A H45F 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ni1 C1 C5 C38 -119.97(15) . . . . ? Ni1 C1 C5 C4 60.34(10) . . . . ? Ni1 C1 C2 C14 118.13(15) . . . . ? Ni1 C1 C2 C3 -60.43(10) . . . . ? Ni1 C5 C38 C39 -39.73(19) . . . . ? Ni1 C5 C38 C43 141.60(12) . . . . ? Ni1 C5 C4 C30 -119.10(15) . . . . ? Ni1 C5 C4 C3 60.42(10) . . . . ? Ni1 C4 C3 C2 59.64(10) . . . . ? Ni1 C4 C3 C22 -119.08(16) . . . . ? Ni1 C2 C14 C15 142.37(12) . . . . ? Ni1 C2 C14 C19 -38.13(19) . . . . ? Ni1 C2 C3 C4 -59.56(10) . . . . ? Ni1 C2 C3 C22 119.19(15) . . . . ? Ni1 C3 C22 C23 140.92(13) . . . . ? Ni1 C3 C22 C27 -36.7(2) . . . . ? C6 C1 C5 Ni1 119.50(15) . . . . ? C6 C1 C5 C38 -0.5(2) . . . . ? C6 C1 C5 C4 179.83(14) . . . . ? C6 C1 C2 Ni1 -119.67(14) . . . . ? C6 C1 C2 C14 -1.5(2) . . . . ? C6 C1 C2 C3 179.90(14) . . . . ? C1 C6 C7 C8 -177.69(15) . . . . ? C1 C6 C11 C10 176.64(14) . . . . ? C1 C5 C38 C39 50.0(2) . . . . ? C1 C5 C38 C43 -128.62(16) . . . . ? C1 C5 C4 Ni1 -60.50(10) . . . . ? C1 C5 C4 C30 -179.60(14) . . . . ? C1 C5 C4 C3 -0.08(16) . . . . ? C1 C2 C14 C15 53.1(2) . . . . ? C1 C2 C14 C19 -127.41(17) . . . . ? C1 C2 C3 Ni1 60.30(10) . . . . ? C1 C2 C3 C4 0.73(17) . . . . ? C1 C2 C3 C22 179.49(14) . . . . ? C5 C1 C2 Ni1 59.65(10) . . . . ? C5 C1 C2 C14 177.78(14) . . . . ? C5 C1 C2 C3 -0.79(16) . . . . ? C5 C38 C39 C40 -178.59(15) . . . . ? C5 C38 C43 C42 177.83(14) . . . . ? C5 C4 C3 Ni1 -60.04(10) . . . . ? C5 C4 C3 C2 -0.41(17) . . . . ? C5 C4 C3 C22 -179.12(14) . . . . ? C30 C4 C3 Ni1 119.49(15) . . . . ? C30 C4 C3 C2 179.12(14) . . . . ? C30 C4 C3 C22 0.4(2) . . . . ? C30 C31 C32 C33 0.7(3) . . . . ? C30 C35 C34 C33 0.4(2) . . . . ? C38 C5 C4 Ni1 119.81(15) . . . . ? C38 C5 C4 C30 0.7(2) . . . . ? C38 C5 C4 C3 -179.77(14) . . . . ? C38 C39 C40 C41 0.6(3) . . . . ? C38 C43 C42 C41 1.0(3) . . . . ? C4 C5 C38 C39 -130.31(16) . . . . ? C4 C5 C38 C43 51.0(2) . . . . ? C4 C30 C31 C32 -179.97(14) . . . . ? C4 C30 C35 C34 179.41(14) . . . . ? C4 C3 C22 C23 -129.11(17) . . . . ? C4 C3 C22 C27 53.3(2) . . . . ? C2 C1 C5 Ni1 -59.80(10) . . . . ? C2 C1 C5 C38 -179.77(13) . . . . ? C2 C1 C5 C4 0.53(16) . . . . ? C2 C14 C15 C16 178.15(14) . . . . ? C2 C14 C19 C18 -178.28(15) . . . . ? C2 C3 C22 C23 52.4(2) . . . . ? C2 C3 C22 C27 -125.24(17) . . . . ? C14 C2 C3 Ni1 -118.28(15) . . . . ? C14 C2 C3 C4 -177.84(14) . . . . ? C14 C2 C3 C22 0.9(2) . . . . ? C14 C15 C16 C17 0.0(3) . . . . ? C14 C19 C18 C17 0.3(3) . . . . ? C39 C38 C43 C42 -0.9(2) . . . . ? C39 C40 C41 C42 -0.5(3) . . . . ? C39 C40 C41 C44 179.8(2) . . . . ? C3 C2 C14 C15 -128.60(17) . . . . ? C3 C2 C14 C19 50.9(2) . . . . ? C3 C22 C27 C26 177.86(15) . . . . ? C9 C8 C7 C6 1.3(3) . . . . ? C9 C10 C11 C6 0.8(2) . . . . ? C43 C38 C39 C40 0.1(2) . . . . ? C43 C42 C41 C40 -0.2(3) . . . . ? C43 C42 C41 C44 179.5(2) . . . . ? C31 C30 C4 Ni1 144.21(12) . . . . ? C31 C30 C4 C5 -125.98(17) . . . . ? C31 C30 C4 C3 54.6(2) . . . . ? C31 C30 C35 C34 0.1(2) . . . . ? C31 C32 C33 C34 -0.2(2) . . . . ? C31 C32 C33 C36 177.71(16) . . . . ? C23 C22 C27 C26 0.2(2) . . . . ? C32 C33 C34 C35 -0.3(2) . . . . ? C32 C33 C36 C37 37.0(2) . . . . ? C42 C41 C44 C45 -144.7(3) . . . . ? C42 C41 C44 C45A 146.4(6) . . . . ? C22 C23 C24 C25 -0.6(2) . . . . ? C22 C27 C26 C25 -0.3(3) . . . . ? C40 C41 C44 C45 35.0(4) . . . . ? C40 C41 C44 C45A -33.9(7) . . . . ? C8 C9 C10 C11 0.7(2) . . . . ? C8 C9 C12 C13 32.0(2) . . . . ? C7 C6 C1 Ni1 -32.7(2) . . . . ? C7 C6 C1 C5 -122.83(17) . . . . ? C7 C6 C1 C2 56.4(2) . . . . ? C7 C6 C11 C10 -1.2(2) . . . . ? C24 C23 C22 C3 -177.41(14) . . . . ? C24 C23 C22 C27 0.3(2) . . . . ? C24 C25 C26 C27 0.1(2) . . . . ? C24 C25 C28 C29 46.1(2) . . . . ? C10 C9 C8 C7 -1.7(2) . . . . ? C10 C9 C12 C13 -150.34(16) . . . . ? C11 C6 C1 Ni1 149.51(12) . . . . ? C11 C6 C1 C5 59.4(2) . . . . ? C11 C6 C1 C2 -121.45(16) . . . . ? C11 C6 C7 C8 0.2(2) . . . . ? C15 C14 C19 C18 1.2(2) . . . . ? C19 C14 C15 C16 -1.4(2) . . . . ? C35 C30 C4 Ni1 -35.1(2) . . . . ? C35 C30 C4 C5 54.7(2) . . . . ? C35 C30 C4 C3 -124.72(17) . . . . ? C35 C30 C31 C32 -0.7(2) . . . . ? C18 C17 C16 C15 1.5(3) . . . . ? C18 C17 C20 C21 41.6(2) . . . . ? C34 C33 C36 C37 -145.11(17) . . . . ? C16 C17 C18 C19 -1.7(3) . . . . ? C16 C17 C20 C21 -140.32(18) . . . . ? C12 C9 C8 C7 175.97(15) . . . . ? C12 C9 C10 C11 -177.08(15) . . . . ? C26 C25 C24 C23 0.4(2) . . . . ? C26 C25 C28 C29 -135.19(17) . . . . ? C28 C25 C24 C23 179.21(15) . . . . ? C28 C25 C26 C27 -178.78(15) . . . . ? C20 C17 C18 C19 176.41(16) . . . . ? C20 C17 C16 C15 -176.58(16) . . . . ? C36 C33 C34 C35 -178.34(15) . . . . ? _shelx_res_file ; TITL uc124mc_a.res in C2/c REM Old TITL UC 124 mC in C2/c #15 REM SHELXT solution in C2/c REM R1 0.108, Rweak 0.005, Alpha 0.025, Orientation as input REM Formula found by SHELXT: C45 Ni CELL 1.54184 23.200594 15.053919 21.169364 90 110.0972 90 ZERR 8 0.000316 0.000148 0.000248 0 0.0015 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Ni UNIT 360 368 8 SADI C45 C44 C45A C44 SIMU 0.04 0.08 1.7 C45 C45A L.S. 20 PLAN 20 TEMP -150.1(10) BOND $H LIST 6 MORE -1 CONF fmap 2 acta 133 REM REM REM WGHT 0.059900 4.357501 FVAR 0.10432 NI1 3 0.552149 0.745200 0.273603 11.00000 0.02354 0.01611 = 0.02063 0.00022 0.00966 0.00054 C6 1 0.621156 0.683965 0.426042 11.00000 0.02751 0.01670 = 0.01992 -0.00200 0.00894 -0.00155 C1 1 0.626593 0.716916 0.362234 11.00000 0.02145 0.01912 = 0.02146 0.00012 0.00771 0.00175 C5 1 0.630767 0.664190 0.307407 11.00000 0.02296 0.01914 = 0.02274 0.00057 0.01071 0.00208 C30 1 0.639948 0.699009 0.190183 11.00000 0.03055 0.01714 = 0.02350 0.00413 0.01301 0.00504 C38 1 0.630803 0.565533 0.305296 11.00000 0.02969 0.01785 = 0.01755 0.00064 0.00957 0.00249 C4 1 0.635156 0.723989 0.256091 11.00000 0.02328 0.01852 = 0.02535 0.00187 0.01065 0.00129 C2 1 0.627801 0.808938 0.344772 11.00000 0.02267 0.01910 = 0.02403 -0.00015 0.00857 -0.00076 C14 1 0.622449 0.886168 0.385752 11.00000 0.02796 0.01779 = 0.02407 -0.00182 0.01217 -0.00301 C39 1 0.586295 0.515952 0.320205 11.00000 0.03307 0.02070 = 0.02943 0.00005 0.01740 0.00241 AFIX 43 H39 2 0.554722 0.545588 0.330981 11.00000 -1.20000 AFIX 0 C3 1 0.633600 0.813403 0.279268 11.00000 0.02426 0.01991 = 0.02473 0.00032 0.01098 0.00001 C9 1 0.614030 0.627747 0.550392 11.00000 0.03838 0.01749 = 0.02294 -0.00209 0.01325 -0.00204 C43 1 0.676115 0.519789 0.289681 11.00000 0.02929 0.02288 = 0.02618 0.00013 0.01293 0.00069 AFIX 43 H43 2 0.706587 0.552090 0.278737 11.00000 -1.20000 AFIX 0 C31 1 0.687704 0.731763 0.171102 11.00000 0.03154 0.02832 = 0.02784 0.00307 0.01352 0.00159 AFIX 43 H31 2 0.717294 0.770272 0.200588 11.00000 -1.20000 AFIX 0 C23 1 0.677844 0.963728 0.273740 11.00000 0.03232 0.02370 = 0.02828 0.00035 0.01466 -0.00100 AFIX 43 H23 2 0.706173 0.954686 0.317911 11.00000 -1.20000 AFIX 0 C25 1 0.638277 1.059203 0.175718 11.00000 0.03670 0.02180 = 0.03683 0.00464 0.02179 0.00592 C17 1 0.614805 1.035676 0.462759 11.00000 0.03841 0.02054 = 0.03255 -0.00601 0.01609 -0.00414 C32 1 0.692696 0.708931 0.109566 11.00000 0.03935 0.03703 = 0.03263 0.01011 0.02286 0.00738 AFIX 43 H32 2 0.725951 0.731580 0.097944 11.00000 -1.20000 AFIX 0 C42 1 0.677606 0.427519 0.289805 11.00000 0.03702 0.02369 = 0.03327 -0.00149 0.01759 0.00707 AFIX 43 H42 2 0.709478 0.397862 0.279603 11.00000 -1.20000 AFIX 0 C22 1 0.636009 0.896803 0.242828 11.00000 0.03208 0.01752 = 0.02869 0.00034 0.01766 0.00097 C40 1 0.587666 0.423766 0.319458 11.00000 0.04071 0.02124 = 0.04132 0.00088 0.02283 -0.00273 AFIX 43 H40 2 0.556686 0.391307 0.329341 11.00000 -1.20000 AFIX 0 C8 1 0.568544 0.680425 0.506748 11.00000 0.03438 0.02960 = 0.02801 0.00124 0.01733 0.00379 AFIX 43 H8 2 0.534224 0.697304 0.518766 11.00000 -1.20000 AFIX 0 C7 1 0.572204 0.708948 0.445859 11.00000 0.03151 0.02700 = 0.02648 0.00489 0.01265 0.00708 AFIX 43 H7 2 0.540863 0.746013 0.417364 11.00000 -1.20000 AFIX 0 C24 1 0.678682 1.043636 0.240772 11.00000 0.03584 0.01898 = 0.03926 -0.00243 0.02034 -0.00386 AFIX 43 H24 2 0.707348 1.088346 0.263079 11.00000 -1.20000 AFIX 0 C10 1 0.662646 0.602449 0.530186 11.00000 0.03807 0.02614 = 0.02343 0.00452 0.00970 0.00841 AFIX 43 H10 2 0.694169 0.565875 0.558935 11.00000 -1.20000 AFIX 0 C33 1 0.649949 0.653586 0.064716 11.00000 0.04837 0.02426 = 0.02617 0.00525 0.01807 0.01129 C11 1 0.666154 0.629564 0.468680 11.00000 0.03009 0.02592 = 0.02506 0.00022 0.01230 0.00583 AFIX 43 H11 2 0.699604 0.610678 0.455815 11.00000 -1.20000 AFIX 0 C15 1 0.660878 0.894455 0.452503 11.00000 0.03158 0.02068 = 0.02835 -0.00117 0.00889 0.00060 AFIX 43 H15 2 0.690065 0.849301 0.472461 11.00000 -1.20000 AFIX 0 C27 1 0.595372 0.912614 0.177790 11.00000 0.03701 0.02346 = 0.03065 0.00270 0.01136 -0.00287 AFIX 43 H27 2 0.566299 0.868366 0.155511 11.00000 -1.20000 AFIX 0 C19 1 0.579396 0.952662 0.358696 11.00000 0.03614 0.02370 = 0.02685 -0.00309 0.00958 0.00307 AFIX 43 H19 2 0.552213 0.947709 0.313549 11.00000 -1.20000 AFIX 0 C35 1 0.597062 0.643490 0.145423 11.00000 0.03996 0.02121 = 0.02900 0.00038 0.01789 -0.00115 AFIX 43 H35 2 0.563995 0.620296 0.157128 11.00000 -1.20000 AFIX 0 C18 1 0.575543 1.026123 0.396636 11.00000 0.03950 0.02123 = 0.03567 -0.00185 0.01264 0.00535 AFIX 43 H18 2 0.545631 1.070558 0.377145 11.00000 -1.20000 AFIX 0 C34 1 0.602187 0.621684 0.083748 11.00000 0.04768 0.02350 = 0.02580 -0.00107 0.01467 0.00208 AFIX 43 H34 2 0.572247 0.583997 0.053871 11.00000 -1.20000 AFIX 0 C16 1 0.656772 0.968397 0.490082 11.00000 0.03915 0.02655 = 0.02632 -0.00492 0.00772 -0.00350 AFIX 43 H16 2 0.683338 0.972913 0.535526 11.00000 -1.20000 AFIX 0 C41 1 0.633503 0.377896 0.304523 11.00000 0.04615 0.01923 = 0.04206 -0.00092 0.02105 0.00241 C12 1 0.612688 0.601168 0.618774 11.00000 0.05113 0.02422 = 0.02490 0.00160 0.01742 -0.00055 AFIX 23 H12A 2 0.634795 0.646923 0.651811 11.00000 -1.20000 H12B 2 0.635457 0.544654 0.632119 11.00000 -1.20000 AFIX 0 C26 1 0.596920 0.992319 0.145216 11.00000 0.03851 0.02909 = 0.03096 0.00598 0.01284 0.00148 AFIX 43 H26 2 0.568900 1.001227 0.100869 11.00000 -1.20000 AFIX 0 C28 1 0.637164 1.145696 0.138417 11.00000 0.04406 0.02410 = 0.04725 0.00962 0.02311 0.00509 AFIX 23 H28A 2 0.616830 1.191532 0.156963 11.00000 -1.20000 H28B 2 0.611767 1.137017 0.090569 11.00000 -1.20000 AFIX 0 C20 1 0.613703 1.117810 0.503541 11.00000 0.05282 0.02480 = 0.03937 -0.00988 0.01798 -0.00204 AFIX 23 H20A 2 0.635364 1.104272 0.551665 11.00000 -1.20000 H20B 2 0.636951 1.165421 0.490656 11.00000 -1.20000 AFIX 0 C36 1 0.652629 0.629957 -0.003935 11.00000 0.07043 0.03561 = 0.02995 0.00568 0.02814 0.01512 AFIX 23 H36A 2 0.631990 0.677550 -0.036004 11.00000 -1.20000 H36B 2 0.629138 0.574465 -0.019512 11.00000 -1.20000 AFIX 0 C29 1 0.699615 1.180609 0.141816 11.00000 0.04474 0.02650 = 0.04136 0.00888 0.01761 -0.00104 AFIX 137 H29A 2 0.694240 1.234163 0.114060 11.00000 -1.50000 H29B 2 0.720948 1.135141 0.125039 11.00000 -1.50000 H29C 2 0.723933 1.195040 0.188542 11.00000 -1.50000 AFIX 0 C13 1 0.549107 0.589375 0.623182 11.00000 0.05957 0.04481 = 0.04245 0.01332 0.03338 0.01029 AFIX 137 H13A 2 0.525469 0.547597 0.588424 11.00000 -1.50000 H13B 2 0.528020 0.646856 0.616323 11.00000 -1.50000 H13C 2 0.552842 0.566067 0.667642 11.00000 -1.50000 AFIX 0 C21 1 0.550741 1.152596 0.495572 11.00000 0.06310 0.03844 = 0.04679 -0.01413 0.01387 0.01493 AFIX 137 H21A 2 0.530352 1.172397 0.449107 11.00000 -1.50000 H21B 2 0.554419 1.202707 0.526264 11.00000 -1.50000 H21C 2 0.526473 1.105323 0.506160 11.00000 -1.50000 AFIX 0 C37 1 0.716832 0.617333 -0.006179 11.00000 0.07931 0.04615 = 0.05289 -0.00724 0.04893 -0.00310 AFIX 137 H37A 2 0.739093 0.673847 0.003957 11.00000 -1.50000 H37B 2 0.714147 0.597247 -0.051138 11.00000 -1.50000 H37C 2 0.738691 0.572758 0.027195 11.00000 -1.50000 AFIX 0 C44 1 0.635144 0.277240 0.303981 11.00000 0.07870 0.01944 = 0.11817 -0.00320 0.06093 0.00354 PART 1 AFIX 23 H44B 2 0.658990 0.258714 0.275396 10.66000 -1.20000 H44A 2 0.658104 0.256969 0.350321 10.66000 -1.20000 AFIX 23 PART 0 PART 2 H44C 2 0.610910 0.260046 0.257232 10.34000 -1.20000 H44D 2 0.678243 0.261713 0.310343 10.34000 -1.20000 AFIX 0 PART 0 PART 1 C45 1 0.577083 0.230559 0.280845 10.66000 0.08427 0.02148 = 0.10125 -0.01084 0.06137 -0.00982 AFIX 137 H45A 2 0.553750 0.248675 0.234636 10.66000 -1.50000 H45B 2 0.553604 0.244985 0.310133 10.66000 -1.50000 H45C 2 0.584584 0.166409 0.282100 10.66000 -1.50000 AFIX 0 PART 0 PART 2 C45A 1 0.619282 0.223965 0.340389 10.34000 0.09610 0.02961 = 0.07244 0.00691 0.05722 0.00064 AFIX 137 H45D 2 0.576224 0.234440 0.335296 10.34000 -1.50000 H45E 2 0.645089 0.232813 0.387497 10.34000 -1.50000 H45F 2 0.624117 0.162943 0.326871 10.34000 -1.50000 AFIX 0 H 2 0.503939 0.686954 0.226771 10.50000 0.01783 PART 0 PART 1 HA 2 0.503363 0.797460 0.222765 10.50000 0.02757 HKLF 4 REM uc124mc_a.res in C2/c REM R1 = 0.0335 for 5507 Fo > 4sig(Fo) and 0.0390 for all 6123 data REM 438 parameters refined using 7 restraints END WGHT 0.0599 4.3574 REM Highest difference peak 0.401, deepest hole -0.468, 1-sigma level 0.108 Q1 1 0.6644 0.2606 0.3785 11.00000 0.05 0.37 Q2 1 0.5346 0.2432 0.2725 11.00000 0.05 0.36 Q3 1 0.7533 0.6205 0.0327 11.00000 0.05 0.34 Q4 1 0.6213 0.2955 0.2678 11.00000 0.05 0.32 Q5 1 0.6402 0.3180 0.3164 11.00000 0.05 0.31 Q6 1 0.6171 0.2553 0.3184 11.00000 0.05 0.31 Q7 1 0.6904 0.6341 0.0027 11.00000 0.05 0.31 Q8 1 0.6611 0.3985 0.3142 11.00000 0.05 0.30 Q9 1 0.6219 0.3994 0.3208 11.00000 0.05 0.29 Q10 1 0.6820 0.6655 0.0890 11.00000 0.05 0.27 Q11 1 0.7083 0.2560 0.4133 11.00000 0.05 0.27 Q12 1 0.5464 0.1779 0.2510 11.00000 0.05 0.27 Q13 1 0.7203 0.6871 -0.0176 11.00000 0.05 0.26 Q14 1 0.6629 0.7013 -0.0247 11.00000 0.05 0.26 Q15 1 0.6626 0.6975 0.0735 11.00000 0.05 0.26 Q16 1 0.7230 0.6718 -0.0541 11.00000 0.05 0.26 Q17 1 0.6125 1.0729 0.4807 11.00000 0.05 0.25 Q18 1 0.7347 0.7455 -0.0460 11.00000 0.05 0.25 Q19 1 0.5036 0.2690 0.1829 11.00000 0.05 0.25 Q20 1 0.7420 0.7041 0.1147 11.00000 0.05 0.24 ; _shelx_res_checksum 41018 _shelx_hkl_file ; 0 0 -2 131.13 10.33 0 0 2 779.68 11.07 0 0 3 0.02 0.20 0 0 -3 0.16 0.15 0 0 4 671.10 15.41 0 0 4 696.64 15.82 0 0 5 -0.30 0.32 0 0 5 0.46 0.26 0 0 -5 0.11 0.18 0 0 -6 468.86 11.42 0 0 6 476.85 11.30 0 0 6 473.41 10.67 0 0 -6 443.65 10.29 0 0 7 0.24 0.23 0 0 -7 0.37 0.49 0 0 -8 105.37 4.18 0 0 8 103.62 3.52 0 0 9 -0.27 0.33 0 0 -9 -0.51 0.60 0 0 -10 4.38 0.93 0 0 10 3.28 0.68 0 0 -11 0.29 0.49 0 0 11 -0.37 0.40 0 0 12 13.20 0.90 0 0 12 13.62 1.34 0 0 -12 12.86 0.90 0 0 12 13.61 0.87 0 0 -12 12.32 1.71 0 0 13 -0.04 0.28 0 0 -13 -0.53 0.72 0 0 13 0.13 0.25 0 0 -13 0.09 0.30 0 0 14 36.52 1.65 0 0 14 38.45 1.79 0 0 -14 34.66 1.69 0 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5.28 0.58 -5 5 12 4.77 0.55 -5 5 12 4.55 0.53 5 5 -12 5.51 0.62 -5 -5 12 4.22 0.56 -5 5 12 4.13 0.53 5 5 -12 3.64 0.97 -5 5 11 209.30 5.38 5 -5 -11 211.34 5.53 5 5 -11 206.59 5.41 -5 5 11 209.05 7.85 -5 -5 11 212.91 5.38 5 -5 -11 206.14 8.15 -5 5 11 207.16 5.37 5 5 -11 200.12 7.54 5 5 -11 207.75 5.39 -5 -5 11 212.18 5.54 -5 5 11 210.93 5.34 -5 5 10 1.69 0.34 5 5 -10 1.99 0.35 -5 5 10 0.51 0.55 -5 -5 10 1.11 0.31 5 -5 -10 1.04 0.67 5 5 -10 1.29 0.52 5 -5 -9 3.73 1.01 -5 -5 9 2.50 0.62 5 5 -9 4.08 0.87 -5 5 9 2.80 0.83 5 -5 -8 -0.19 0.58 -5 5 8 -0.72 0.61 -5 -5 8 0.53 0.41 5 5 -8 0.39 0.43 5 5 -7 33.42 2.20 -5 -5 7 38.14 2.39 5 -5 -7 37.39 2.74 -5 5 7 36.63 2.49 -5 -5 6 79.61 3.66 5 -5 -6 86.36 4.19 5 5 -6 81.88 3.59 -5 5 6 79.71 3.71 -5 5 5 0.20 0.46 5 -5 -5 0.65 0.68 -5 -5 5 -0.11 0.44 5 5 -5 0.28 0.45 5 5 -4 3.00 0.64 -5 5 4 3.92 0.78 -5 -5 4 3.83 0.84 5 -5 -4 2.75 0.85 5 5 -4 3.59 0.39 5 -5 -3 34.83 2.34 -5 -5 3 32.17 2.22 -5 5 3 32.99 2.08 5 5 -3 33.40 1.97 5 5 -3 34.82 1.52 5 5 -2 33.15 1.61 5 -5 -2 31.63 2.18 -5 -5 2 31.57 2.19 -5 5 2 30.77 1.99 5 5 -2 31.23 1.90 -5 5 1 83.67 3.30 5 5 -1 85.73 3.08 5 -5 -1 86.86 3.70 -5 -5 1 81.44 3.79 -5 5 1 87.82 3.58 5 5 0 7.87 0.87 5 -5 0 8.74 1.05 -5 -5 0 8.59 1.23 -5 5 0 8.27 0.94 5 5 1 0.54 0.44 -5 -5 -1 0.42 0.45 5 -5 1 -0.40 0.46 -5 5 -1 0.06 0.39 5 5 2 0.10 0.37 5 -5 2 0.15 0.24 -5 -5 -2 0.45 0.56 -5 5 -2 -0.27 0.44 -5 -5 -3 143.93 5.69 5 5 3 138.81 5.08 -5 5 -3 151.53 5.21 5 -5 3 142.87 4.43 5 5 4 442.15 11.51 -5 -5 -4 422.96 12.04 -5 5 -5 85.69 4.05 5 5 5 101.08 4.34 -5 -5 -5 96.30 4.57 -5 5 -6 1.70 0.73 5 5 6 1.39 0.66 5 -5 7 48.61 1.81 5 5 7 49.00 3.14 5 5 7 49.87 1.76 5 5 7 45.04 1.80 -5 -5 -7 46.77 3.19 5 -5 7 48.39 1.87 -5 5 -7 44.16 3.03 5 5 7 48.32 1.66 5 -5 8 5.96 0.65 5 5 8 6.63 0.60 5 5 8 7.32 0.58 5 -5 8 7.11 0.60 5 -5 8 6.70 0.62 -5 5 -8 7.23 0.63 5 5 8 7.28 0.64 5 5 8 9.40 1.40 5 5 8 7.63 0.69 -5 -5 -8 7.75 1.39 5 -5 8 7.15 0.65 5 5 8 7.57 0.61 -5 5 -8 6.07 1.20 5 -5 9 80.47 2.59 5 5 9 92.19 4.77 5 5 9 84.45 2.82 -5 5 -9 81.25 2.71 5 5 9 88.04 2.70 5 -5 9 82.18 2.69 5 -5 9 83.63 2.87 -5 -5 -9 83.05 4.58 -5 5 -9 77.84 4.63 5 -5 9 81.60 2.69 5 5 9 81.95 2.58 5 5 10 -0.28 0.33 5 -5 10 0.06 0.23 5 -5 10 0.31 0.21 5 5 10 -1.04 0.67 -5 5 -10 0.02 0.62 5 5 10 -0.30 0.24 -5 5 -10 -0.51 0.36 5 -5 10 0.19 0.31 5 5 10 0.47 0.25 5 -5 11 159.92 4.57 5 5 11 170.18 4.65 -5 5 -11 161.12 7.57 5 5 11 172.83 4.92 5 -5 11 173.47 5.01 5 5 11 168.81 7.35 5 5 11 175.35 4.70 -5 5 -11 169.29 4.79 5 -5 11 173.43 4.69 -5 -5 -12 14.66 1.23 5 5 12 17.29 1.22 5 -5 12 15.74 1.22 -5 5 -12 15.60 1.10 5 5 12 17.48 1.10 5 5 12 14.04 2.00 -5 -5 -12 17.63 2.45 5 5 12 17.34 1.11 -5 5 -12 14.44 2.21 5 -5 12 17.03 1.09 -5 -5 -13 5.65 0.87 5 5 13 5.26 0.59 -5 5 -13 5.22 0.70 -5 5 -13 4.54 1.23 5 -5 13 5.93 0.67 5 5 13 4.53 0.62 -5 -5 -13 4.63 1.30 5 -5 13 4.48 0.73 5 5 13 4.34 1.12 5 5 13 4.89 0.62 5 5 13 5.52 0.73 -5 5 -14 0.68 0.34 5 5 14 0.30 0.26 5 -5 14 0.73 0.40 5 5 14 0.56 0.29 -5 -5 -14 0.51 0.40 5 5 14 0.85 0.46 5 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54.41 2.15 8 8 4 53.67 3.66 8 -8 4 56.48 2.23 8 8 4 54.40 1.95 8 8 4 53.64 2.00 8 -8 4 50.64 2.15 -8 -8 -4 54.42 4.29 -8 -8 -4 50.98 2.20 -8 8 -4 56.01 3.70 8 8 5 3.05 1.03 8 8 5 2.02 0.39 8 -8 5 2.22 0.36 8 -8 5 1.65 0.42 8 8 5 1.88 0.39 8 8 5 2.81 0.46 8 -8 5 0.88 0.28 8 8 5 1.81 0.41 -8 -8 -5 1.87 0.42 -8 -8 -5 0.54 0.74 -8 8 -5 0.47 0.66 8 8 6 29.42 2.88 8 8 6 33.03 1.60 8 -8 6 35.10 1.75 8 8 6 34.54 1.50 8 8 6 33.20 1.58 8 -8 6 32.97 1.69 -8 -8 -6 32.64 3.40 -8 8 -6 30.40 2.94 8 -8 6 32.08 1.44 8 8 6 36.09 1.66 8 8 7 1.66 0.42 8 8 7 1.43 0.75 8 8 7 1.47 0.36 8 -8 7 1.93 0.38 8 8 7 1.61 0.36 8 8 7 0.91 0.35 8 -8 7 1.09 0.38 -8 -8 -7 1.93 1.07 -8 8 -7 1.98 1.05 8 -8 7 1.36 0.49 8 -8 7 1.21 0.47 8 8 8 8.83 0.83 8 -8 8 5.94 0.81 8 8 8 9.22 0.76 8 -8 8 7.92 0.85 8 8 8 9.39 0.84 8 -8 8 7.33 0.79 -8 -8 -8 6.90 1.76 8 8 8 8.04 1.54 -8 8 -8 9.09 1.79 8 -8 8 9.64 0.77 8 8 8 7.01 0.71 8 8 9 5.31 0.69 8 8 9 7.18 0.77 8 -8 9 6.50 0.77 8 -8 9 7.68 0.89 -8 8 -9 7.63 1.90 8 -8 9 7.13 0.68 8 -8 9 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1.64 0.47 10 6 -13 1.00 0.42 10 -6 -13 0.60 0.38 -10 6 13 0.39 0.67 -10 6 13 0.75 0.32 10 6 -13 0.98 0.33 -10 -6 13 0.29 0.28 10 -6 -13 0.53 0.35 -10 6 13 0.82 0.40 10 6 -12 1.51 0.46 10 -6 -12 1.69 0.42 -10 6 12 0.95 0.72 -10 6 12 1.75 0.40 10 6 -12 1.21 0.34 -10 -6 12 2.30 0.51 -10 6 12 1.85 0.47 10 -6 -12 1.09 0.31 -10 6 11 0.42 0.33 10 6 -11 -0.24 0.31 -10 6 11 -0.13 0.22 -10 6 11 0.10 0.68 10 6 -11 0.01 0.19 -10 -6 11 0.31 0.32 -10 -6 11 -0.35 0.44 -10 6 11 0.60 0.28 10 -6 -11 0.27 0.29 10 6 -10 87.84 2.99 -10 6 10 88.89 2.82 10 6 -10 88.43 2.85 -10 -6 10 87.99 3.03 10 -6 -10 86.84 2.75 -10 -6 10 88.43 5.04 -10 6 10 90.45 5.10 -10 6 10 92.25 2.90 -10 6 9 43.71 1.75 10 6 -9 44.73 1.77 -10 -6 9 45.24 1.91 10 6 -9 45.13 1.93 10 -6 -9 42.75 1.68 -10 -6 9 40.41 3.34 -10 6 9 47.58 3.49 -10 6 8 86.51 2.68 10 6 -8 84.56 2.85 10 6 -8 83.23 2.65 -10 -6 8 85.74 2.81 10 -6 -8 81.68 2.59 10 6 -8 86.63 2.70 -10 -6 8 82.37 4.88 -10 6 8 89.44 4.79 -10 6 7 27.83 2.52 10 6 -7 27.35 1.40 10 6 -7 27.19 1.27 -10 -6 7 28.63 1.37 10 -6 -7 27.82 1.25 10 6 -7 28.82 1.32 -10 -6 7 29.45 2.79 10 6 -7 28.60 1.34 10 6 -6 165.92 4.59 10 6 -6 172.41 4.42 10 -6 -6 166.38 4.31 -10 -6 6 169.30 7.26 10 6 -6 162.24 4.43 -10 6 6 162.50 6.72 -10 6 5 10.77 1.59 10 6 -5 10.48 0.74 -10 -6 5 8.70 1.56 10 6 -5 11.02 0.77 10 6 -5 10.05 0.81 -10 6 4 25.32 2.36 10 6 -4 26.63 1.22 10 6 -4 24.55 1.21 -10 -6 4 26.62 2.58 -10 6 3 15.74 1.91 10 6 -3 15.05 0.92 10 6 -3 15.91 0.95 10 6 -3 16.32 0.92 -10 -6 3 15.63 1.99 10 6 -3 14.73 1.40 10 6 -2 209.82 5.33 10 6 -2 210.78 5.26 -10 -6 2 216.92 8.43 -10 6 2 215.37 7.94 10 6 -2 208.53 5.34 10 6 -2 218.64 6.89 10 6 -1 0.35 0.23 10 -6 -1 0.55 0.24 10 -6 -1 0.74 0.29 10 -6 -1 0.49 0.26 10 6 -1 1.22 0.59 -10 6 1 0.90 0.69 10 6 -1 0.48 0.19 -10 -6 1 1.99 1.02 10 6 -1 0.82 0.26 10 6 0 110.53 4.76 -10 6 0 123.82 5.68 10 6 0 113.30 3.25 10 -6 0 110.46 3.30 10 6 0 112.00 3.18 10 6 0 102.84 3.07 10 -6 0 113.77 3.33 10 6 0 111.81 3.15 -10 -6 0 106.51 5.58 10 6 0 112.16 3.29 10 -6 0 112.23 3.14 10 -6 1 34.81 1.55 10 6 1 31.70 1.38 10 6 1 32.92 1.31 10 -6 1 33.22 1.50 10 6 1 33.16 2.50 10 6 1 33.59 1.47 10 6 1 32.12 1.36 -10 -6 -1 34.49 3.04 10 6 1 35.75 1.55 10 -6 1 32.83 1.38 10 6 2 120.82 3.45 10 6 2 114.77 5.27 10 6 2 122.84 3.57 10 -6 2 122.89 3.59 10 6 2 118.34 3.22 10 6 2 111.91 3.37 10 -6 2 122.56 3.55 -10 -6 -2 117.30 6.07 10 -6 2 120.34 3.38 10 6 3 42.92 1.81 10 6 3 41.26 1.69 10 -6 3 42.00 1.80 10 6 3 43.45 3.09 10 6 3 42.57 1.55 10 6 3 39.96 1.67 10 -6 3 41.80 1.75 -10 -6 -3 40.90 3.50 10 -6 3 41.85 1.67 10 6 4 26.32 1.40 10 6 4 25.72 1.28 10 6 4 24.49 2.43 10 -6 4 25.04 1.37 10 6 4 24.38 1.12 10 6 4 23.69 1.27 10 -6 4 26.53 1.35 -10 -6 -4 28.39 2.92 10 -6 4 24.50 1.23 10 6 5 1.12 0.27 10 -6 5 1.03 0.34 10 -6 5 1.14 0.41 10 6 5 1.43 0.29 10 6 5 0.42 0.27 10 -6 5 0.77 0.29 -10 -6 -5 0.63 0.56 10 6 6 24.31 1.22 10 6 6 23.48 2.51 10 6 6 22.69 1.24 10 -6 6 21.55 1.33 10 6 6 23.72 1.12 10 6 6 21.18 1.26 -10 -6 -6 21.39 2.55 10 -6 6 19.71 1.16 10 -6 6 20.06 1.40 10 -6 7 1.16 0.49 10 6 7 1.00 0.32 10 -6 7 1.58 0.49 10 -6 7 1.59 0.36 10 6 7 1.53 0.41 10 6 7 0.51 0.57 10 6 8 8.48 0.80 10 6 8 9.26 0.87 10 -6 8 9.68 0.91 10 6 8 10.68 1.89 10 -6 8 9.25 0.87 10 -6 8 8.43 0.95 10 -6 9 0.69 0.32 10 6 9 1.08 0.40 10 -6 9 1.16 0.42 10 -6 9 0.70 0.48 10 -6 10 19.58 1.31 10 6 10 20.96 1.36 10 -6 10 19.17 1.22 10 -6 10 18.85 1.44 -10 -6 -11 18.60 1.41 10 -6 11 18.09 1.23 10 6 11 18.45 1.28 10 -6 11 20.18 1.24 10 -6 11 17.33 1.36 -10 -6 -12 35.52 1.93 10 -6 12 36.62 1.75 10 6 12 37.10 1.85 10 -6 12 38.52 2.04 10 -6 12 36.06 1.72 -10 -6 -13 0.59 0.37 10 -6 13 1.13 0.41 10 6 13 0.37 0.30 10 -6 13 0.76 0.46 -10 -6 -14 7.33 0.79 10 6 14 6.32 0.69 10 -6 14 7.68 0.74 10 -6 15 0.27 0.25 10 6 15 -0.25 0.29 10 6 16 13.86 0.91 10 -6 16 16.05 0.92 10 -6 17 1.21 0.25 -10 -6 -17 1.35 0.32 10 -8 -22 7.13 0.63 10 8 -22 7.72 0.61 -10 -8 22 8.02 0.68 -10 8 22 8.09 0.62 10 8 -21 -0.04 0.26 10 -8 -21 0.50 0.28 -10 8 21 0.61 0.29 10 8 -21 0.18 0.23 -10 -8 21 -0.09 0.31 10 8 -20 14.24 0.95 10 8 -20 16.80 1.05 10 -8 -20 14.74 1.04 10 8 -20 14.02 0.99 -10 8 20 15.17 0.89 -10 -8 20 16.46 1.13 -10 8 20 16.20 1.03 10 -8 -19 0.18 0.29 10 8 -19 0.27 0.26 -10 8 19 -0.24 0.31 10 8 -19 0.34 0.29 -10 -8 19 0.34 0.31 -10 8 18 16.98 1.12 -10 8 18 16.87 1.17 10 8 -18 19.53 1.24 10 -8 -18 17.61 1.21 10 8 -18 18.30 1.24 -10 -8 18 19.29 1.35 10 8 -17 0.17 0.34 10 -8 -17 1.02 0.42 10 8 -17 0.30 0.28 -10 -8 17 0.80 0.43 -10 8 17 0.27 0.35 -10 8 17 -0.35 0.37 10 8 -16 21.57 1.40 10 -8 -16 21.18 1.38 -10 8 16 22.28 1.36 -10 8 16 21.60 1.31 10 8 -16 22.28 1.41 -10 -8 16 23.07 1.52 -10 8 16 22.18 1.38 10 8 -15 1.33 0.45 10 -8 -15 0.85 0.39 -10 8 15 1.59 0.46 -10 8 15 0.86 0.40 10 8 -15 0.99 0.42 -10 -8 15 2.57 0.61 -10 8 15 1.35 0.42 -10 8 14 -0.26 0.32 10 8 -14 0.17 0.29 -10 -8 14 -0.10 0.37 10 8 -14 0.30 0.36 -10 8 14 0.08 0.24 -10 8 14 -0.04 0.29 -10 8 13 2.66 0.51 -10 8 13 2.36 0.49 -10 8 13 3.00 0.53 10 8 -13 2.97 0.50 -10 -8 13 3.60 0.64 -10 8 13 2.94 1.06 10 8 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-10 -8 7 12.54 2.02 10 8 -7 14.00 0.98 10 8 -6 170.06 4.77 10 8 -6 176.02 4.79 -10 -8 6 178.62 4.76 -10 8 6 173.79 4.83 -10 8 6 181.89 7.68 10 -8 -6 168.92 7.94 10 -8 -6 170.94 4.54 -10 -8 6 169.59 7.92 10 8 -6 178.58 4.80 10 8 -5 12.72 0.92 -10 8 5 14.18 1.96 10 8 -5 13.13 0.93 10 -8 -5 11.64 1.98 10 -8 -5 12.08 0.81 -10 -8 5 9.93 1.82 -10 8 5 12.16 0.91 10 8 -5 13.27 0.95 10 8 -4 50.99 1.98 10 8 -4 47.64 1.94 -10 8 4 48.79 2.00 10 -8 -4 46.98 1.87 -10 -8 4 46.14 3.81 10 -8 -4 49.30 1.80 10 8 -4 49.01 1.96 -10 8 4 50.81 3.71 10 -8 -3 1.74 0.33 10 8 -3 2.32 0.43 -10 8 3 2.17 0.42 10 -8 -3 2.27 0.40 10 8 -3 2.22 0.41 -10 8 3 2.28 0.85 -10 -8 3 1.98 1.03 10 8 -3 1.72 0.35 10 8 -2 117.44 3.55 10 8 -2 122.12 3.58 -10 8 2 116.02 3.61 10 8 -2 119.21 3.54 10 -8 -2 115.59 3.51 -10 -8 2 119.66 6.45 10 -8 -2 113.36 3.29 -10 8 2 127.50 6.15 10 8 -1 5.07 0.59 -10 8 1 5.68 0.66 10 8 -1 5.58 0.61 10 -8 -1 5.74 0.53 10 8 -1 5.63 0.63 10 -8 -1 4.62 0.57 10 -8 -1 6.30 0.70 10 8 -1 5.65 1.00 -10 8 1 5.67 1.37 10 8 -1 5.47 0.57 -10 -8 1 7.40 1.52 10 8 0 41.70 1.81 -10 8 0 39.98 3.34 10 8 0 42.52 1.84 10 -8 0 39.82 1.83 -10 8 0 39.73 1.84 10 8 0 39.79 1.75 10 8 0 43.95 1.69 10 -8 0 40.82 1.87 -10 -8 0 43.29 3.82 10 -8 0 40.31 1.60 10 8 0 42.37 2.92 10 8 1 3.18 0.51 10 -8 1 2.18 0.43 10 8 1 2.33 0.36 10 -8 1 2.40 0.49 10 8 1 3.04 0.43 -10 8 -1 2.29 0.97 10 -8 1 2.74 0.43 10 8 1 2.58 0.77 -10 -8 -1 2.30 0.82 10 8 1 2.33 0.46 10 8 2 30.20 1.54 10 8 2 27.53 1.46 10 8 2 27.80 2.57 -10 8 -2 26.18 2.81 10 -8 2 29.16 1.54 10 8 2 27.92 1.31 10 8 2 26.76 1.34 10 -8 2 28.10 1.53 -10 -8 -2 29.17 3.25 10 -8 2 29.22 1.33 10 8 3 67.70 2.58 10 -8 3 69.54 2.64 10 8 3 71.84 2.44 10 -8 3 72.69 2.67 10 8 3 68.25 2.31 -10 -8 -3 77.08 5.30 10 8 3 71.49 4.33 10 -8 3 68.78 2.34 10 8 3 65.79 2.49 -10 8 -3 63.85 4.56 10 8 4 106.64 5.68 10 8 4 119.16 3.61 10 -8 4 113.96 3.76 10 8 4 116.63 3.38 10 8 4 114.32 3.53 10 -8 4 119.90 3.77 -10 -8 -4 116.38 6.76 10 -8 4 114.19 3.40 -10 -8 -4 117.34 3.80 10 8 4 117.45 3.75 10 8 5 8.81 0.81 10 -8 5 9.60 0.93 10 8 5 8.29 0.70 10 8 5 9.38 0.84 10 -8 5 9.20 0.87 -10 -8 -5 6.74 1.52 10 8 5 7.13 1.49 10 -8 5 9.88 0.77 -10 -8 -5 7.30 0.79 10 -8 6 5.95 0.78 10 8 6 6.45 0.63 10 8 6 6.37 0.74 10 -8 6 6.74 0.75 -10 -8 -6 5.65 1.51 10 8 6 6.51 0.68 10 8 6 4.47 1.25 10 -8 6 6.85 0.69 10 8 7 3.27 0.55 10 8 7 2.15 0.44 10 -8 7 3.06 0.47 10 8 7 3.50 0.48 10 -8 7 2.67 0.53 10 8 7 2.35 0.50 10 -8 7 2.60 0.48 10 8 8 6.23 0.70 10 -8 8 7.50 0.72 10 -8 8 6.77 0.82 10 8 8 7.46 0.80 10 8 9 0.12 0.28 10 -8 9 0.24 0.28 10 -8 9 0.18 0.35 10 8 9 0.43 0.35 10 -8 10 0.43 0.34 10 -8 10 0.00 0.34 10 8 10 -0.02 0.37 -10 -8 -11 1.71 0.55 10 -8 11 1.90 0.45 10 -8 11 2.18 0.52 10 8 11 1.57 0.46 -10 -8 -12 17.34 1.35 10 -8 12 20.28 1.23 10 8 12 19.10 1.24 10 -8 12 18.14 1.07 -10 -8 -13 0.91 0.44 10 -8 13 1.97 0.39 10 -8 13 1.40 0.36 10 8 13 1.68 0.43 10 8 14 7.66 0.74 -10 -8 -14 7.92 0.80 10 -8 14 7.50 0.64 -10 -8 -15 -0.11 0.30 10 -8 15 0.21 0.23 10 8 15 0.27 0.31 10 8 16 6.42 0.56 -10 10 20 39.33 1.56 10 10 -20 36.23 1.53 -10 10 20 40.02 1.44 -10 -10 20 40.93 1.70 -10 10 19 -0.04 0.28 10 10 -19 -0.06 0.24 -10 10 19 -0.03 0.22 -10 -10 19 -0.02 0.27 -10 10 18 66.70 2.38 10 10 -18 61.78 2.36 -10 -10 18 64.95 2.52 -10 10 17 29.79 1.52 -10 10 17 28.34 1.45 10 10 -17 31.60 1.60 -10 -10 17 31.15 1.68 10 10 -17 29.04 1.39 -10 10 16 10.24 0.91 -10 10 16 9.62 0.86 10 10 -16 12.25 1.00 -10 -10 16 11.18 1.05 10 10 -16 10.96 0.86 -10 10 15 35.10 1.76 -10 10 15 35.79 1.76 -10 -10 15 39.30 2.00 10 10 -15 36.91 1.84 10 10 -15 35.27 1.65 10 10 -14 -0.01 0.30 -10 10 14 0.23 0.35 -10 10 14 0.14 0.33 10 10 -14 0.36 0.31 -10 -10 14 0.02 0.35 -10 10 13 150.90 4.45 -10 10 13 141.98 4.41 10 10 -13 147.15 4.47 -10 -10 13 148.22 4.64 10 10 -13 138.47 4.20 -10 10 12 33.53 1.74 -10 10 12 32.81 1.75 10 10 -12 33.86 1.77 -10 -10 12 34.09 1.85 10 10 -12 32.43 1.63 10 10 -11 9.50 0.82 -10 10 11 9.93 0.90 -10 10 11 10.49 0.98 10 10 -11 8.98 0.89 -10 -10 11 10.10 0.99 10 10 -11 8.84 0.81 10 10 -10 1.12 0.37 -10 10 10 1.84 0.49 -10 10 10 1.44 0.45 10 10 -10 0.84 0.40 -10 -10 10 1.27 0.43 10 10 -10 1.24 0.34 10 10 -9 74.86 2.72 -10 10 9 74.67 2.87 10 10 -9 75.66 2.74 10 10 -9 76.46 2.86 -10 -10 9 76.18 2.90 -10 10 9 83.25 2.90 -10 10 9 76.25 5.25 10 10 -8 12.55 0.98 -10 10 8 13.70 1.09 -10 10 8 10.13 1.81 -10 -10 8 13.32 1.06 10 10 -8 12.49 0.98 10 -10 -8 12.21 2.22 -10 -10 8 12.21 2.33 10 10 -8 12.11 1.02 10 10 -7 212.20 5.88 -10 10 7 221.96 6.11 10 10 -7 224.32 6.04 -10 -10 7 224.58 5.98 10 10 -7 221.64 5.89 10 -10 -7 216.09 10.01 -10 -10 7 213.77 9.74 -10 10 7 221.83 9.49 10 10 -6 2.56 0.49 10 10 -6 2.26 0.42 -10 10 6 3.14 0.55 10 10 -6 2.61 0.52 10 -10 -6 1.98 0.91 -10 -10 6 3.42 1.31 10 10 -5 17.48 1.15 10 10 -5 14.91 1.09 -10 10 5 15.37 1.18 10 10 -5 14.35 1.09 -10 10 5 17.42 2.41 -10 -10 5 12.83 2.38 10 10 -4 21.28 1.28 10 10 -4 20.03 1.26 -10 10 4 20.08 1.35 10 -10 -4 18.68 1.15 -10 10 4 18.66 2.50 -10 -10 4 19.66 2.80 10 10 -4 22.72 1.35 10 10 -3 48.14 2.05 10 10 -3 46.74 2.08 -10 10 3 46.67 2.13 10 -10 -3 47.39 2.01 10 10 -3 49.92 2.11 -10 10 3 45.72 3.87 -10 -10 3 51.70 4.50 -10 10 2 75.99 5.13 10 10 -2 84.86 3.01 10 10 -2 89.20 3.08 -10 10 2 89.87 3.17 10 -10 -2 86.80 3.01 10 10 -2 88.49 3.09 10 10 -2 91.77 2.97 -10 -10 2 85.39 6.01 10 10 -1 1.07 0.50 10 10 -1 0.65 0.39 10 -10 -1 2.33 0.47 10 10 -1 -0.03 0.28 -10 10 1 0.16 0.67 -10 10 1 -0.14 0.34 10 10 -1 0.09 0.25 -10 -10 1 1.68 1.36 10 10 0 86.55 3.11 -10 10 0 91.40 3.26 10 -10 0 92.61 3.19 -10 10 0 90.52 5.57 10 10 0 90.92 2.95 10 -10 0 91.60 3.27 10 10 0 88.49 3.08 -10 -10 0 90.58 6.22 10 10 1 4.70 0.68 -10 10 -1 5.57 0.73 10 -10 1 4.23 0.65 -10 10 -1 4.53 1.29 10 -10 1 4.09 0.63 10 10 1 4.70 0.59 -10 -10 -1 4.64 1.43 -10 -10 -1 3.91 0.69 10 10 1 3.73 0.56 10 10 2 5.01 0.69 10 10 2 5.12 0.67 -10 10 -2 4.57 0.67 10 -10 2 4.23 0.69 10 10 2 4.56 0.59 10 10 2 5.06 0.57 10 -10 2 4.73 0.68 -10 10 -2 5.23 1.37 -10 -10 -2 5.62 0.77 -10 -10 -2 4.89 1.50 10 10 3 5.80 0.70 -10 10 -3 6.01 0.78 10 -10 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45.51 2.14 -12 8 11 48.00 4.14 -12 8 11 46.85 2.16 12 8 -10 2.48 0.50 12 8 -10 2.54 0.50 12 8 -10 2.37 0.52 -12 8 10 2.58 0.49 -12 8 10 2.53 1.01 12 8 -10 2.95 0.53 12 -8 -10 1.88 0.41 -12 -8 10 2.58 0.52 -12 -8 10 1.56 0.97 12 -8 -9 3.58 0.51 12 8 -9 3.25 0.54 -12 8 9 2.81 0.49 -12 8 9 3.49 1.16 12 8 -9 3.27 0.51 -12 -8 9 4.28 0.64 -12 -8 9 3.84 1.12 12 8 -9 3.83 0.58 12 8 -8 123.61 3.84 12 8 -8 121.38 3.81 -12 8 8 123.85 3.81 12 8 -8 126.75 3.77 -12 -8 8 123.53 3.80 12 -8 -8 123.06 3.70 12 -8 -8 123.91 3.62 -12 -8 8 124.05 6.88 -12 8 8 118.27 6.50 12 -8 -7 4.70 0.55 12 8 -7 4.29 0.63 12 8 -7 5.05 0.65 12 -8 -7 4.26 0.55 -12 8 7 4.39 0.59 -12 8 7 4.03 1.23 12 8 -7 3.75 0.52 -12 -8 7 5.25 1.52 12 8 -6 183.74 5.14 12 8 -6 187.17 5.14 -12 8 6 179.09 5.09 12 8 -6 189.15 5.06 12 -8 -6 188.64 4.92 -12 -8 6 179.01 8.64 -12 8 6 184.89 8.25 12 8 -5 -0.08 0.27 12 -8 -5 0.00 0.23 -12 8 5 -0.22 0.28 12 8 -5 0.28 0.24 -12 8 5 -0.13 0.65 12 8 -5 -0.06 0.26 -12 -8 5 1.08 0.86 12 8 -4 123.34 3.75 12 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47.43 2.12 12 10 -11 49.14 2.16 -12 -10 11 48.82 2.23 -12 10 11 46.31 2.14 12 10 -10 14.79 1.08 12 10 -10 14.90 1.08 -12 10 10 14.95 1.13 -12 10 10 14.99 1.15 12 10 -10 13.08 1.06 -12 -10 10 15.47 1.16 -12 10 10 14.69 1.13 12 10 -9 53.39 2.25 -12 10 9 53.84 2.31 12 10 -9 54.60 2.28 -12 -10 9 53.98 2.29 12 10 -9 53.11 2.24 12 10 -8 0.12 0.39 12 10 -8 -0.42 0.35 -12 10 8 -0.04 0.30 12 10 -8 0.27 0.28 12 10 -7 131.50 4.09 12 10 -7 135.72 4.14 -12 10 7 132.69 4.20 12 10 -7 128.08 4.05 12 -10 -7 129.50 3.96 12 10 -6 22.47 1.38 12 10 -6 20.82 1.35 -12 10 6 21.80 1.40 12 10 -6 23.63 1.40 -12 10 6 17.92 2.54 -12 -10 6 21.86 3.00 12 10 -5 19.12 1.29 12 10 -5 21.12 1.34 -12 10 5 19.13 1.34 12 10 -5 18.35 1.24 -12 10 5 19.29 2.59 -12 -10 5 16.63 2.71 12 10 -4 143.32 4.30 12 10 -4 139.79 4.29 12 -10 -4 131.28 4.05 -12 10 4 141.04 4.36 12 10 -4 136.60 4.19 -12 -10 4 133.54 7.85 -12 10 4 129.19 7.11 12 10 -3 25.60 1.51 12 10 -3 28.19 1.58 12 -10 -3 26.09 1.47 -12 10 3 27.12 1.60 12 10 -3 26.56 1.51 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1.86 20 -8 -4 45.60 2.09 20 8 -3 17.33 1.22 20 8 -3 18.10 1.14 20 -8 -3 16.05 1.11 20 -8 -3 16.50 1.09 20 -8 -3 16.41 1.21 20 8 -2 27.41 1.53 20 8 -2 26.35 1.37 20 -8 -2 24.36 1.43 20 -8 -2 25.09 1.37 20 -8 -2 26.37 1.52 20 -8 -1 2.39 0.53 20 -8 -1 3.42 0.60 20 8 0 57.30 2.08 20 -8 0 58.28 2.34 20 -8 0 58.17 2.16 20 -8 0 58.22 2.34 20 -8 1 0.54 0.31 20 -8 1 0.47 0.36 20 -8 1 -0.17 0.29 20 -8 2 14.89 1.10 20 -8 2 14.79 1.04 20 -8 3 0.52 0.28 20 -8 3 0.99 0.38 20 -8 3 0.24 0.25 20 -8 4 4.16 0.48 20 -8 4 4.22 0.54 20 -8 4 2.67 0.43 20 -8 5 -0.16 0.22 20 -8 5 0.26 0.24 20 -8 6 2.45 0.37 20 10 -15 5.16 0.54 20 10 -14 2.55 0.41 20 10 -14 3.18 0.43 -20 10 14 2.51 0.37 -20 10 14 1.67 0.38 20 10 -13 7.96 0.70 20 10 -13 6.84 0.63 -20 10 13 7.25 0.62 -20 10 13 5.82 0.68 20 10 -12 1.97 0.41 20 10 -12 2.46 0.46 -20 10 12 2.09 0.37 -20 10 12 1.76 0.42 -20 10 11 2.67 0.56 20 10 -11 3.96 0.54 20 10 -11 2.69 0.44 -20 10 11 2.50 0.40 20 10 -10 10.86 0.87 20 10 -10 9.91 0.81 -20 10 10 8.95 0.74 -20 10 10 8.58 0.84 20 10 -9 28.80 1.46 20 10 -9 27.63 1.40 -20 10 9 26.59 1.32 20 -10 -9 24.64 1.26 20 -10 -8 0.28 0.29 20 10 -8 0.25 0.31 20 10 -8 -0.18 0.29 -20 10 8 0.19 0.28 20 -10 -8 -0.03 0.27 20 -10 -7 5.70 0.58 20 10 -7 4.57 0.62 20 10 -7 4.42 0.58 20 -10 -7 3.85 0.53 20 10 -6 8.76 0.79 20 10 -6 7.03 0.75 20 -10 -6 7.79 0.66 20 -10 -6 8.01 0.76 20 -10 -5 0.94 0.28 20 10 -5 0.73 0.32 20 10 -5 1.30 0.38 20 -10 -5 0.58 0.30 20 10 -4 27.67 1.44 20 10 -4 26.51 1.34 20 -10 -4 23.52 1.17 20 -10 -4 25.48 1.39 20 10 -3 1.02 0.39 20 -10 -3 0.67 0.28 20 10 -3 0.92 0.33 20 -10 -3 0.36 0.30 -20 -10 3 1.38 0.44 20 -10 -3 1.31 0.41 20 -10 -2 4.42 0.50 20 10 -2 4.09 0.52 20 -10 -2 3.77 0.52 -20 -10 2 2.89 0.49 20 -10 -2 3.13 0.52 20 10 -1 1.08 0.32 20 -10 -1 0.96 0.30 20 -10 -1 0.78 0.27 20 -10 -1 1.22 0.39 20 -10 0 18.42 1.08 20 -10 0 15.71 0.87 20 -10 0 18.67 1.10 20 10 0 17.30 0.94 20 -10 1 -0.17 0.21 20 -10 1 -0.04 0.25 20 -10 1 -0.03 0.24 20 -10 2 0.49 0.26 20 -10 2 0.17 0.22 20 -10 3 0.29 0.24 -20 -12 10 23.71 1.21 20 12 -9 19.67 1.00 20 12 -9 20.75 1.01 -20 -12 9 20.16 1.13 20 12 -8 27.41 1.23 20 12 -8 29.34 1.25 -20 12 8 27.38 1.21 -20 -12 8 29.92 1.41 20 12 -7 0.22 0.21 20 12 -7 0.19 0.21 -20 12 7 -0.23 0.23 -20 -12 7 0.32 0.25 20 12 -6 2.53 0.38 -20 12 6 2.43 0.37 -20 -12 6 1.54 0.34 20 12 -5 4.52 0.47 -20 12 5 4.58 0.50 -20 -12 5 4.88 0.56 20 12 -4 6.30 0.56 20 -12 -4 5.57 0.52 20 -12 -3 4.48 0.48 21 1 -21 7.01 0.61 21 -1 -21 9.30 0.71 -21 -1 21 8.93 0.75 -21 1 21 9.01 0.77 -21 1 21 8.49 0.70 21 1 -20 1.23 0.29 21 1 -20 0.63 0.30 21 1 -20 0.68 0.33 21 -1 -20 0.83 0.31 -21 -1 20 0.87 0.37 -21 1 20 1.38 0.39 -21 -1 20 1.06 0.36 -21 1 20 0.99 0.40 21 1 -19 20.84 1.11 21 1 -19 19.47 1.13 21 1 -19 20.56 1.22 21 -1 -19 21.11 1.24 -21 -1 19 18.82 1.22 -21 1 19 21.62 1.31 -21 -1 19 21.90 1.20 -21 1 19 20.60 1.25 21 1 -18 8.85 0.73 21 1 -18 7.94 0.74 21 1 -18 8.94 0.85 21 -1 -18 8.28