# Electronic Supplementary Material (ESI) for Chemical Science. # This journal is © The Royal Society of Chemistry 2018 ####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_8 _database_code_depnum_ccdc_archive 'CCDC 1572238' _audit_update_record ; 2017-09-02 deposited with the CCDC. 2018-01-05 downloaded from the CCDC. ; #============================================================================== _vrf_PLAT410_{NiC8H12XylylLi12-crown-4}4C5H122THF ; PROBLEM: Short Intra H...H Contact H14D .. H14H .. 1.68 Ang. RESPONSE: The short intra H-H contact is due to the disorder of the solvent molecule (pentane). ; _vrf_PLAT411_{NiC8H12XylylLi12-crown-4}4C5H122THF ; PROBLEM: Short Inter H...H Contact H14G .. H87B .. 1.71 Ang. RESPONSE: The short inter H-H contact is due to the disorder of the solvent molecule (pentane). ; #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C142 H244 Li4 Ni4 O33' _chemical_formula_moiety '4 (C16 H21 Ni) 4 (C16 H32 O8) 2 (C5H12) C4 H8 O' _chemical_formula_weight 2742.03 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _space_group_IT_number 2 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 11.4664(2) _cell_length_b 24.2697(4) _cell_length_c 28.3765(5) _cell_angle_alpha 67.4550(7) _cell_angle_beta 88.5760(7) _cell_angle_gamma 85.7540(7) _cell_volume 7273.2(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 97000 _cell_measurement_theta_min 3.05 _cell_measurement_theta_max 71.73 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.252 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2968.00 _exptl_absorpt_coefficient_mu 1.157 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.664 _exptl_absorpt_correction_T_max 0.891 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54187 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 177793 _diffrn_reflns_av_R_equivalents 0.0795 _diffrn_reflns_theta_max 71.874 _diffrn_reflns_theta_min 3.050 _diffrn_reflns_theta_full 67.687 _diffrn_measured_fraction_theta_max 0.968 _diffrn_measured_fraction_theta_full 0.986 _diffrn_reflns_Laue_measured_fraction_max 0.968 _diffrn_reflns_Laue_measured_fraction_full 0.986 _diffrn_reflns_point_group_measured_fraction_max 0.968 _diffrn_reflns_point_group_measured_fraction_full 0.986 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? _reflns_number_total 27611 _reflns_number_gt 11890 _reflns_threshold_expression F^2^>2.0\s(F^2^) _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.1745 _refine_ls_R_factor_gt 0.1017 _refine_ls_wR_factor_ref 0.3607 _refine_ls_wR_factor_gt 0.2986 _refine_ls_number_restraints 24 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 27611 _refine_ls_number_parameters 1643 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1940P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.99 _refine_diff_density_min -0.68 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ni Ni -3.0029 0.5091 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; C C 0.0181 0.0091 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0492 0.0322 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Li Li 0.0008 0.0003 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.30057(8) 0.99966(4) -0.62337(4) 0.0652(3) Uani 1 1 d . . . . . Ni2 Ni 0.20320(8) 0.89416(4) -0.14063(4) 0.0619(3) Uani 1 1 d . . . . . Ni3 Ni 0.68096(8) 0.55730(4) 0.14846(4) 0.0633(3) Uani 1 1 d . . . . . Ni4 Ni 0.82366(8) 0.54969(4) 0.61582(4) 0.0699(3) Uani 1 1 d . . . . . O1 O 0.3738(4) 0.76236(16) -0.43805(16) 0.0747(11) Uani 1 1 d . . . . . O2 O 0.4665(4) 0.73847(16) -0.34294(17) 0.0750(12) Uani 1 1 d . . . . . O3 O 0.2689(3) 0.67897(16) -0.30095(15) 0.0669(10) Uani 1 1 d . . . . . O4 O 0.1780(3) 0.70353(15) -0.39566(14) 0.0618(10) Uani 1 1 d . . . . . O5 O 0.1614(3) 0.84043(15) -0.43662(13) 0.0616(10) Uani 1 1 d . . . . . O6 O 0.0558(3) 0.77941(16) -0.34420(14) 0.0639(10) Uani 1 1 d . . . . . O7 O 0.2498(4) 0.79863(16) -0.29642(15) 0.0669(10) Uani 1 1 d . . . . . O8 O 0.3508(3) 0.85791(14) -0.38908(13) 0.0590(10) Uani 1 1 d . . . . . O9 O -0.0401(3) 0.66788(16) -0.18871(15) 0.0680(11) Uani 1 1 d . . . . . O10 O -0.2418(3) 0.64672(15) -0.22924(15) 0.0667(10) Uani 1 1 d . . . . . O11 O -0.3204(3) 0.58474(15) -0.13247(14) 0.0629(10) Uani 1 1 d . . . . . O12 O -0.1218(4) 0.60470(16) -0.09123(15) 0.0710(11) Uani 1 1 d . . . . . O13 O -0.2446(3) 0.76944(16) -0.22442(15) 0.0663(10) Uani 1 1 d . . . . . O14 O -0.4346(3) 0.70711(16) -0.17784(16) 0.0669(10) Uani 1 1 d . . . . . O15 O -0.3337(3) 0.67850(16) -0.08370(15) 0.0659(10) Uani 1 1 d . . . . . O16 O -0.1439(3) 0.74062(15) -0.12997(14) 0.0601(10) Uani 1 1 d . . . . . O17 O 0.1484(4) 0.81099(17) 0.06933(18) 0.0788(13) Uani 1 1 d . . . . . O18 O 0.3847(3) 0.79676(16) 0.08708(16) 0.0714(11) Uani 1 1 d . . . . . O19 O 0.3394(4) 0.74979(18) 0.19007(17) 0.0720(11) Uani 1 1 d . . . . . O20 O 0.1001(4) 0.76459(18) 0.17200(18) 0.0804(12) Uani 1 1 d . . . . . O21 O 0.2448(4) 0.92586(18) 0.05642(17) 0.0877(13) Uani 1 1 d . . . . . O22 O 0.0661(4) 0.89711(19) 0.1258(2) 0.0997(16) Uani 1 1 d . . . . . O23 O 0.2284(5) 0.8574(2) 0.20263(18) 0.0959(14) Uani 1 1 d . . . . . O24 O 0.4051(4) 0.88579(19) 0.1341(2) 0.0873(14) Uani 1 1 d . . . . . O25 O 0.6467(5) 0.7209(2) 0.28939(18) 0.0901(14) Uani 1 1 d . . . . . O26 O 0.8764(4) 0.69024(19) 0.32322(19) 0.0913(14) Uani 1 1 d . . . . . O27 O 0.8046(5) 0.6431(2) 0.42403(18) 0.0962(15) Uani 1 1 d . . . . . O28 O 0.5811(4) 0.6735(2) 0.39105(19) 0.0939(14) Uani 1 1 d . . . . . O29 O 0.8120(6) 0.8207(2) 0.29425(18) 0.1078(17) Uani 1 1 d . . . . . O30 O 0.5953(5) 0.8098(2) 0.3396(2) 0.1143(19) Uani 1 1 d . . . . . O31 O 0.6702(5) 0.7557(2) 0.4405(2) 0.1114(17) Uani 1 1 d . . . . . O32 O 0.8874(4) 0.7647(2) 0.3937(2) 0.1004(16) Uani 1 1 d . . . . . O33 O 0.2393(8) 0.7494(4) 0.3249(3) 0.197(3) Uani 1 1 d . . . . . C1 C 0.3041(6) 1.0792(2) -0.6166(2) 0.0716(17) Uani 1 1 d . . . . . H1A H 0.3620 1.0822 -0.5926 0.086 Uiso 1 1 calc R U . . . H1B H 0.2938 1.1155 -0.6483 0.086 Uiso 1 1 calc R U . . . C2 C 0.2025(6) 1.0495(3) -0.5952(3) 0.089(2) Uani 1 1 d . . . . . H2 H 0.1988 1.0337 -0.5571 0.107 Uiso 1 1 calc R U . . . C3 C 0.1234(6) 1.0285(3) -0.6178(3) 0.088(2) Uani 1 1 d . . . . . H3 H 0.0976 1.0607 -0.6510 0.105 Uiso 1 1 calc R U . . . C4 C 0.0251(5) 0.9943(2) -0.5935(3) 0.0710(17) Uani 1 1 d . . . . . H4A H -0.0477 1.0188 -0.6082 0.085 Uiso 1 1 calc R U . . . H4B H 0.0264 0.9874 -0.5568 0.085 Uiso 1 1 calc R U . . . C5 C 0.0197(5) 0.9325(2) -0.5983(2) 0.0675(16) Uani 1 1 d . . . . . H5A H -0.0554 0.9159 -0.5838 0.081 Uiso 1 1 calc R U . . . H5B H 0.0196 0.9392 -0.6349 0.081 Uiso 1 1 calc R U . . . C6 C 0.1167(6) 0.8871(3) -0.5726(3) 0.0807(19) Uani 1 1 d . . . . . H6 H 0.1021 0.8550 -0.5413 0.097 Uiso 1 1 calc R U . . . C7 C 0.2294(6) 0.8910(3) -0.5938(3) 0.081(2) Uani 1 1 d . . . . . H7 H 0.2904 0.8641 -0.5739 0.098 Uiso 1 1 calc R U . . . C8 C 0.2574(6) 0.9310(3) -0.6415(2) 0.0774(19) Uani 1 1 d . . . . . H8A H 0.1898 0.9424 -0.6651 0.093 Uiso 1 1 calc R U . . . H8B H 0.3242 0.9151 -0.6565 0.093 Uiso 1 1 calc R U . . . C9 C 0.4645(5) 0.9910(2) -0.6352(2) 0.0582(14) Uani 1 1 d . . . . . C10 C 0.5466(5) 0.9676(2) -0.5947(2) 0.0568(14) Uani 1 1 d . . . . . C11 C 0.6656(5) 0.9637(2) -0.6036(2) 0.0602(15) Uani 1 1 d . . . . . H11 H 0.7183 0.9475 -0.5755 0.072 Uiso 1 1 calc R U . . . C12 C 0.7090(5) 0.9830(2) -0.6530(2) 0.0578(14) Uani 1 1 d . . . . . H12 H 0.7909 0.9809 -0.6588 0.069 Uiso 1 1 calc R U . . . C13 C 0.6312(5) 1.0056(2) -0.6937(2) 0.0564(14) Uani 1 1 d . . . . . H13 H 0.6597 1.0180 -0.7276 0.068 Uiso 1 1 calc R U . . . C14 C 0.5116(5) 1.0100(2) -0.6851(2) 0.0561(14) Uani 1 1 d . . . . . C15 C 0.5024(5) 0.9458(3) -0.5408(2) 0.0737(17) Uani 1 1 d . . . . . H15A H 0.4169 0.9517 -0.5410 0.088 Uiso 1 1 calc R U . . . H15B H 0.5259 0.9032 -0.5234 0.088 Uiso 1 1 calc R U . . . H15C H 0.5355 0.9684 -0.5227 0.088 Uiso 1 1 calc R U . . . C16 C 0.4297(5) 1.0341(3) -0.7308(2) 0.0710(17) Uani 1 1 d . . . . . H16A H 0.3487 1.0346 -0.7190 0.085 Uiso 1 1 calc R U . . . H16B H 0.4484 1.0748 -0.7525 0.085 Uiso 1 1 calc R U . . . H16C H 0.4391 1.0083 -0.7503 0.085 Uiso 1 1 calc R U . . . C17 C 0.2024(5) 0.8127(3) -0.1435(3) 0.0757(18) Uani 1 1 d . . . . . H17A H 0.1457 0.7855 -0.1214 0.091 Uiso 1 1 calc R U . . . H17B H 0.2119 0.8105 -0.1776 0.091 Uiso 1 1 calc R U . . . C18 C 0.3060(5) 0.8193(3) -0.1195(3) 0.0703(17) Uani 1 1 d . . . . . H18 H 0.3139 0.7956 -0.0820 0.084 Uiso 1 1 calc R U . . . C19 C 0.3815(5) 0.8628(3) -0.1404(3) 0.0680(16) Uani 1 1 d . . . . . H19 H 0.4055 0.8653 -0.1753 0.082 Uiso 1 1 calc R U . . . C20 C 0.4823(5) 0.8713(2) -0.1127(2) 0.0661(16) Uani 1 1 d . . . . . H20A H 0.5550 0.8638 -0.1296 0.079 Uiso 1 1 calc R U . . . H20B H 0.4830 0.8405 -0.0776 0.079 Uiso 1 1 calc R U . . . C21 C 0.4854(5) 0.9331(2) -0.1093(2) 0.0674(16) Uani 1 1 d . . . . . H21A H 0.5616 0.9356 -0.0948 0.081 Uiso 1 1 calc R U . . . H21B H 0.4790 0.9645 -0.1441 0.081 Uiso 1 1 calc R U . . . C22 C 0.3908(5) 0.9445(3) -0.0777(3) 0.0736(17) Uani 1 1 d . . . . . H22 H 0.4087 0.9394 -0.0437 0.088 Uiso 1 1 calc R U . . . C23 C 0.2785(6) 0.9621(3) -0.0946(3) 0.0788(19) Uani 1 1 d . . . . . H23 H 0.2216 0.9656 -0.0708 0.095 Uiso 1 1 calc R U . . . C24 C 0.2406(6) 0.9758(3) -0.1458(3) 0.0779(19) Uani 1 1 d . . . . . H24A H 0.3035 0.9919 -0.1708 0.094 Uiso 1 1 calc R U . . . H24B H 0.1707 1.0043 -0.1549 0.094 Uiso 1 1 calc R U . . . C25 C 0.0384(5) 0.9136(2) -0.1514(2) 0.0563(14) Uani 1 1 d . . . . . C26 C -0.0416(5) 0.9001(2) -0.1111(2) 0.0575(14) Uani 1 1 d . . . . . C27 C -0.1610(5) 0.9130(2) -0.1193(2) 0.0563(14) Uani 1 1 d . . . . . H27 H -0.2128 0.9037 -0.0911 0.068 Uiso 1 1 calc R U . . . C28 C -0.2058(5) 0.9399(2) -0.1693(2) 0.0585(14) Uani 1 1 d . . . . . H28 H -0.2876 0.9482 -0.1752 0.070 Uiso 1 1 calc R U . . . C29 C -0.1290(5) 0.9540(2) -0.2094(2) 0.0575(14) Uani 1 1 d . . . . . H29 H -0.1583 0.9722 -0.2433 0.069 Uiso 1 1 calc R U . . . C30 C -0.0087(5) 0.9422(2) -0.2012(2) 0.0559(14) Uani 1 1 d . . . . . C31 C 0.0012(5) 0.8695(3) -0.0571(2) 0.0738(17) Uani 1 1 d . . . . . H31A H 0.0866 0.8630 -0.0568 0.089 Uiso 1 1 calc R U . . . H31B H -0.0218 0.8945 -0.0379 0.089 Uiso 1 1 calc R U . . . H31C H -0.0333 0.8308 -0.0413 0.089 Uiso 1 1 calc R U . . . C32 C 0.0733(5) 0.9581(3) -0.2466(2) 0.0734(17) Uani 1 1 d . . . . . H32A H 0.1543 0.9470 -0.2345 0.088 Uiso 1 1 calc R U . . . H32B H 0.0546 0.9363 -0.2680 0.088 Uiso 1 1 calc R U . . . H32C H 0.0639 1.0012 -0.2667 0.088 Uiso 1 1 calc R U . . . C33 C 0.6781(6) 0.4753(3) 0.1473(3) 0.0787(19) Uani 1 1 d . . . . . H33A H 0.6882 0.4410 0.1804 0.094 Uiso 1 1 calc R U . . . H33B H 0.6198 0.4700 0.1245 0.094 Uiso 1 1 calc R U . . . C34 C 0.7792(5) 0.5029(3) 0.1243(3) 0.0730(17) Uani 1 1 d . . . . . H34 H 0.7876 0.5145 0.0866 0.088 Uiso 1 1 calc R U . . . C35 C 0.8569(5) 0.5249(3) 0.1487(3) 0.0786(19) Uani 1 1 d . . . . . H35 H 0.8805 0.4942 0.1830 0.094 Uiso 1 1 calc R U . . . C36 C 0.9567(5) 0.5577(3) 0.1221(3) 0.082(2) Uani 1 1 d . . . . . H36A H 0.9564 0.5595 0.0866 0.099 Uiso 1 1 calc R U . . . H36B H 1.0291 0.5341 0.1386 0.099 Uiso 1 1 calc R U . . . C37 C 0.9638(5) 0.6215(3) 0.1197(3) 0.084(2) Uani 1 1 d . . . . . H37A H 0.9615 0.6208 0.1549 0.100 Uiso 1 1 calc R U . . . H37B H 1.0395 0.6365 0.1045 0.100 Uiso 1 1 calc R U . . . C38 C 0.8652(6) 0.6641(3) 0.0888(3) 0.085(2) Uani 1 1 d . . . . . H38 H 0.8807 0.6906 0.0550 0.102 Uiso 1 1 calc R U . . . C39 C 0.7546(6) 0.6659(3) 0.1079(3) 0.081(2) Uani 1 1 d . . . . . H39 H 0.6972 0.6930 0.0857 0.097 Uiso 1 1 calc R U . . . C40 C 0.7188(5) 0.6309(3) 0.1578(3) 0.0723(18) Uani 1 1 d . . . . . H40A H 0.6494 0.6500 0.1684 0.087 Uiso 1 1 calc R U . . . H40B H 0.7825 0.6227 0.1830 0.087 Uiso 1 1 calc R U . . . C41 C 0.5184(5) 0.5673(2) 0.1582(2) 0.0592(15) Uani 1 1 d . . . . . C42 C 0.4658(5) 0.5492(2) 0.2068(2) 0.0569(14) Uani 1 1 d . . . . . C43 C 0.3468(5) 0.5533(2) 0.2137(2) 0.0577(14) Uani 1 1 d . . . . . H43 H 0.3160 0.5407 0.2473 0.069 Uiso 1 1 calc R U . . . C44 C 0.2715(5) 0.5756(2) 0.1723(2) 0.0622(16) Uani 1 1 d . . . . . H44 H 0.1892 0.5773 0.1771 0.075 Uiso 1 1 calc R U . . . C45 C 0.3185(5) 0.5953(2) 0.1238(2) 0.0612(15) Uani 1 1 d . . . . . H45 H 0.2675 0.6119 0.0952 0.073 Uiso 1 1 calc R U . . . C46 C 0.4379(5) 0.5915(2) 0.1159(2) 0.0572(14) Uani 1 1 d . . . . . C47 C 0.5442(5) 0.5243(3) 0.2535(2) 0.0791(18) Uani 1 1 d . . . . . H47A H 0.6261 0.5240 0.2428 0.095 Uiso 1 1 calc R U . . . H47B H 0.5323 0.5493 0.2736 0.095 Uiso 1 1 calc R U . . . H47C H 0.5249 0.4833 0.2744 0.095 Uiso 1 1 calc R U . . . C48 C 0.4856(6) 0.6139(3) 0.0628(2) 0.0780(18) Uani 1 1 d . . . . . H48A H 0.5711 0.6078 0.0641 0.094 Uiso 1 1 calc R U . . . H48B H 0.4543 0.5919 0.0439 0.094 Uiso 1 1 calc R U . . . H48C H 0.4628 0.6566 0.0456 0.094 Uiso 1 1 calc R U . . . C49 C 0.8249(6) 0.6357(3) 0.6084(3) 0.0794(19) Uani 1 1 d . . . . . H49A H 0.8164 0.6439 0.6399 0.095 Uiso 1 1 calc R U . . . H49B H 0.8800 0.6609 0.5833 0.095 Uiso 1 1 calc R U . . . C50 C 0.7218(6) 0.6224(3) 0.5886(4) 0.099(3) Uani 1 1 d . . . . . H50 H 0.7176 0.6398 0.5505 0.119 Uiso 1 1 calc R U . . . C51 C 0.6461(7) 0.5822(3) 0.6098(4) 0.106(3) Uani 1 1 d . . . . . H51 H 0.6234 0.5846 0.6432 0.127 Uiso 1 1 calc R U . . . C52 C 0.5442(5) 0.5688(3) 0.5892(3) 0.0757(18) Uani 1 1 d . . . . . H52A H 0.5359 0.5966 0.5531 0.091 Uiso 1 1 calc R U . . . H52B H 0.4751 0.5771 0.6077 0.091 Uiso 1 1 calc R U . . . C53 C 0.5413(5) 0.5030(3) 0.5915(3) 0.0747(17) Uani 1 1 d . . . . . H53A H 0.5434 0.4753 0.6278 0.090 Uiso 1 1 calc R U . . . H53B H 0.4659 0.4995 0.5771 0.090 Uiso 1 1 calc R U . . . C54 C 0.6352(8) 0.4835(3) 0.5650(3) 0.107(2) Uani 1 1 d . . . . . H54 H 0.6191 0.4810 0.5332 0.128 Uiso 1 1 calc R U . . . C55 C 0.7496(8) 0.4683(3) 0.5851(4) 0.107(3) Uani 1 1 d . . . . . H55 H 0.8101 0.4607 0.5644 0.129 Uiso 1 1 calc R U . . . C56 C 0.7775(6) 0.4639(3) 0.6332(3) 0.097(2) Uani 1 1 d . . . . . H56A H 0.8436 0.4339 0.6482 0.116 Uiso 1 1 calc R U . . . H56B H 0.7096 0.4543 0.6565 0.116 Uiso 1 1 calc R U . . . C57 C 0.9882(5) 0.5303(2) 0.6290(2) 0.0613(15) Uani 1 1 d . . . . . C58 C 1.0332(5) 0.5048(2) 0.6801(2) 0.0565(14) Uani 1 1 d . . . . . C59 C 1.1519(5) 0.4918(2) 0.6895(2) 0.0574(14) Uani 1 1 d . . . . . H59 H 1.1795 0.4741 0.7237 0.069 Uiso 1 1 calc R U . . . C60 C 1.2313(5) 0.5041(2) 0.6498(2) 0.0622(15) Uani 1 1 d . . . . . H60 H 1.3129 0.4963 0.6565 0.075 Uiso 1 1 calc R U . . . C61 C 1.1894(5) 0.5281(2) 0.5999(2) 0.0602(14) Uani 1 1 d . . . . . H61 H 1.2429 0.5354 0.5724 0.072 Uiso 1 1 calc R U . . . C62 C 1.0709(5) 0.5416(2) 0.5895(2) 0.0598(15) Uani 1 1 d . . . . . C63 C 0.9501(5) 0.4909(3) 0.7241(2) 0.0766(18) Uani 1 1 d . . . . . H63A H 0.8698 0.5026 0.7112 0.092 Uiso 1 1 calc R U . . . H63B H 0.9574 0.4479 0.7448 0.092 Uiso 1 1 calc R U . . . H63C H 0.9688 0.5130 0.7452 0.092 Uiso 1 1 calc R U . . . C64 C 1.0291(6) 0.5674(3) 0.5344(2) 0.0788(18) Uani 1 1 d . . . . . H64A H 0.9437 0.5744 0.5335 0.095 Uiso 1 1 calc R U . . . H64B H 1.0646 0.6053 0.5160 0.095 Uiso 1 1 calc R U . . . H64C H 1.0519 0.5391 0.5182 0.095 Uiso 1 1 calc R U . . . C65 C 0.4876(5) 0.7314(3) -0.4252(3) 0.0824(19) Uani 1 1 d . . . . . H65A H 0.5378 0.7419 -0.4559 0.099 Uiso 1 1 calc R U . . . H65B H 0.4812 0.6876 -0.4107 0.099 Uiso 1 1 calc R U . . . C66 C 0.5373(6) 0.7514(3) -0.3867(3) 0.086(2) Uani 1 1 d . . . . . H66A H 0.6162 0.7313 -0.3765 0.104 Uiso 1 1 calc R U . . . H66B H 0.5455 0.7951 -0.4024 0.104 Uiso 1 1 calc R U . . . C67 C 0.4811(6) 0.6782(3) -0.3076(3) 0.080(2) Uani 1 1 d . . . . . H67A H 0.5539 0.6716 -0.2876 0.096 Uiso 1 1 calc R U . . . H67B H 0.4851 0.6504 -0.3258 0.096 Uiso 1 1 calc R U . . . C68 C 0.3760(6) 0.6681(3) -0.2732(2) 0.081(2) Uani 1 1 d . . . . . H68A H 0.3818 0.6264 -0.2480 0.097 Uiso 1 1 calc R U . . . H68B H 0.3756 0.6949 -0.2543 0.097 Uiso 1 1 calc R U . . . C69 C 0.2373(5) 0.6301(2) -0.3129(2) 0.0697(17) Uani 1 1 d . . . . . H69A H 0.2101 0.5978 -0.2820 0.084 Uiso 1 1 calc R U . . . H69B H 0.3055 0.6139 -0.3269 0.084 Uiso 1 1 calc R U . . . C70 C 0.1407(5) 0.6538(2) -0.3521(2) 0.0608(15) Uani 1 1 d . . . . . H70A H 0.1193 0.6217 -0.3630 0.073 Uiso 1 1 calc R U . . . H70B H 0.0707 0.6668 -0.3368 0.073 Uiso 1 1 calc R U . . . C71 C 0.2431(5) 0.6867(2) -0.4323(2) 0.0712(17) Uani 1 1 d . . . . . H71A H 0.1899 0.6734 -0.4522 0.085 Uiso 1 1 calc R U . . . H71B H 0.3014 0.6533 -0.4148 0.085 Uiso 1 1 calc R U . . . C72 C 0.3035(6) 0.7399(3) -0.4672(2) 0.0751(18) Uani 1 1 d . . . . . H72A H 0.3538 0.7284 -0.4912 0.090 Uiso 1 1 calc R U . . . H72B H 0.2446 0.7716 -0.4873 0.090 Uiso 1 1 calc R U . . . C73 C 0.0443(5) 0.8602(3) -0.4278(2) 0.0716(17) Uani 1 1 d . . . . . H73A H -0.0009 0.8764 -0.4601 0.086 Uiso 1 1 calc R U . . . H73B H 0.0462 0.8920 -0.4141 0.086 Uiso 1 1 calc R U . . . C74 C -0.0110(5) 0.8068(3) -0.3900(2) 0.0691(16) Uani 1 1 d . . . . . H74A H -0.0903 0.8194 -0.3816 0.083 Uiso 1 1 calc R U . . . H74B H -0.0193 0.7771 -0.4056 0.083 Uiso 1 1 calc R U . . . C75 C 0.0402(5) 0.8090(3) -0.3093(3) 0.0736(17) Uani 1 1 d . . . . . H75A H -0.0353 0.7998 -0.2913 0.088 Uiso 1 1 calc R U . . . H75B H 0.0400 0.8529 -0.3279 0.088 Uiso 1 1 calc R U . . . C76 C 0.1394(6) 0.7872(3) -0.2719(2) 0.0701(16) Uani 1 1 d . . . . . H76A H 0.1308 0.8072 -0.2473 0.084 Uiso 1 1 calc R U . . . H76B H 0.1363 0.7436 -0.2525 0.084 Uiso 1 1 calc R U . . . C77 C 0.2843(5) 0.8579(2) -0.3080(2) 0.0653(16) Uani 1 1 d . . . . . H77A H 0.3085 0.8624 -0.2765 0.078 Uiso 1 1 calc R U . . . H77B H 0.2183 0.8876 -0.3237 0.078 Uiso 1 1 calc R U . . . C78 C 0.3851(5) 0.8673(2) -0.3447(2) 0.0575(14) Uani 1 1 d . . . . . H78A H 0.4096 0.9085 -0.3548 0.069 Uiso 1 1 calc R U . . . H78B H 0.4523 0.8391 -0.3280 0.069 Uiso 1 1 calc R U . . . C79 C 0.2885(5) 0.9090(2) -0.4259(2) 0.0604(15) Uani 1 1 d . . . . . H79A H 0.3424 0.9405 -0.4436 0.073 Uiso 1 1 calc R U . . . H79B H 0.2267 0.9255 -0.4090 0.073 Uiso 1 1 calc R U . . . C80 C 0.2362(5) 0.8883(2) -0.4625(2) 0.0684(16) Uani 1 1 d . . . . . H80A H 0.1900 0.9220 -0.4882 0.082 Uiso 1 1 calc R U . . . H80B H 0.2990 0.8740 -0.4805 0.082 Uiso 1 1 calc R U . . . C81 C -0.0314(5) 0.6400(3) -0.2250(3) 0.0774(19) Uani 1 1 d . . . . . H81A H -0.0282 0.5960 -0.2072 0.093 Uiso 1 1 calc R U . . . H81B H 0.0406 0.6509 -0.2455 0.093 Uiso 1 1 calc R U . . . C82 C -0.1354(6) 0.6611(3) -0.2584(2) 0.0729(17) Uani 1 1 d . . . . . H82A H -0.1359 0.7049 -0.2771 0.087 Uiso 1 1 calc R U . . . H82B H -0.1316 0.6422 -0.2838 0.087 Uiso 1 1 calc R U . . . C83 C -0.2727(5) 0.5869(2) -0.2162(2) 0.0618(15) Uani 1 1 d . . . . . H83A H -0.2032 0.5586 -0.2036 0.074 Uiso 1 1 calc R U . . . H83B H -0.3043 0.5821 -0.2464 0.074 Uiso 1 1 calc R U . . . C84 C -0.3640(5) 0.5751(2) -0.1750(2) 0.0613(15) Uani 1 1 d . . . . . H84A H -0.4349 0.6020 -0.1886 0.074 Uiso 1 1 calc R U . . . H84B H -0.3859 0.5333 -0.1640 0.074 Uiso 1 1 calc R U . . . C85 C -0.2515(5) 0.5341(2) -0.0983(2) 0.0674(16) Uani 1 1 d . . . . . H85A H -0.1936 0.5187 -0.1176 0.081 Uiso 1 1 calc R U . . . H85B H -0.3021 0.5016 -0.0788 0.081 Uiso 1 1 calc R U . . . C86 C -0.1909(6) 0.5553(3) -0.0630(2) 0.0778(18) Uani 1 1 d . . . . . H86A H -0.2498 0.5681 -0.0424 0.093 Uiso 1 1 calc R U . . . H86B H -0.1397 0.5221 -0.0393 0.093 Uiso 1 1 calc R U . . . C87 C -0.0101(5) 0.5865(3) -0.1071(3) 0.0789(19) Uani 1 1 d . . . . . H87A H -0.0194 0.5561 -0.1218 0.095 Uiso 1 1 calc R U . . . H87B H 0.0441 0.5690 -0.0776 0.095 Uiso 1 1 calc R U . . . C88 C 0.0366(5) 0.6412(3) -0.1462(3) 0.0737(18) Uani 1 1 d . . . . . H88A H 0.0479 0.6705 -0.1305 0.088 Uiso 1 1 calc R U . . . H88B H 0.1137 0.6305 -0.1580 0.088 Uiso 1 1 calc R U . . . C89 C -0.3547(6) 0.7815(3) -0.2497(2) 0.0786(19) Uani 1 1 d . . . . . H89A H -0.3581 0.7568 -0.2704 0.094 Uiso 1 1 calc R U . . . H89B H -0.3632 0.8241 -0.2731 0.094 Uiso 1 1 calc R U . . . C90 C -0.4550(5) 0.7680(2) -0.2115(2) 0.0721(18) Uani 1 1 d . . . . . H90A H -0.4564 0.7945 -0.1923 0.087 Uiso 1 1 calc R U . . . H90B H -0.5308 0.7741 -0.2293 0.087 Uiso 1 1 calc R U . . . C91 C -0.5014(5) 0.6928(3) -0.1337(3) 0.0767(19) Uani 1 1 d . . . . . H91A H -0.5111 0.6492 -0.1194 0.092 Uiso 1 1 calc R U . . . H91B H -0.5801 0.7137 -0.1425 0.092 Uiso 1 1 calc R U . . . C92 C -0.4473(5) 0.7096(3) -0.0937(2) 0.0703(17) Uani 1 1 d . . . . . H92A H -0.4409 0.7533 -0.1063 0.084 Uiso 1 1 calc R U . . . H92B H -0.4952 0.6972 -0.0622 0.084 Uiso 1 1 calc R U . . . C93 C -0.2584(5) 0.7012(3) -0.0559(2) 0.0693(16) Uani 1 1 d . . . . . H93A H -0.1961 0.6700 -0.0382 0.083 Uiso 1 1 calc R U . . . H93B H -0.3047 0.7107 -0.0297 0.083 Uiso 1 1 calc R U . . . C94 C -0.2048(5) 0.7555(2) -0.0908(2) 0.0610(15) Uani 1 1 d . . . . . H94A H -0.2659 0.7882 -0.1063 0.073 Uiso 1 1 calc R U . . . H94B H -0.1494 0.7689 -0.0719 0.073 Uiso 1 1 calc R U . . . C95 C -0.1120(5) 0.7911(2) -0.1728(2) 0.0562(14) Uani 1 1 d . . . . . H95A H -0.0443 0.7792 -0.1901 0.067 Uiso 1 1 calc R U . . . H95B H -0.0879 0.8221 -0.1611 0.067 Uiso 1 1 calc R U . . . C96 C -0.2115(5) 0.8165(2) -0.2100(2) 0.0623(15) Uani 1 1 d . . . . . H96A H -0.2782 0.8309 -0.1939 0.075 Uiso 1 1 calc R U . . . H96B H -0.1868 0.8505 -0.2403 0.075 Uiso 1 1 calc R U . . . C97 C 0.2310(8) 0.8012(6) 0.0353(4) 0.170(5) Uani 1 1 d . . . . . H97A H 0.1977 0.7734 0.0222 0.204 Uiso 1 1 calc R U . . . H97B H 0.2351 0.8398 0.0059 0.204 Uiso 1 1 calc R U . . . C98 C 0.3357(7) 0.7814(4) 0.0486(3) 0.111(3) Uani 1 1 d . . . . . H98A H 0.3857 0.7960 0.0179 0.133 Uiso 1 1 calc R U . . . H98B H 0.3393 0.7372 0.0607 0.133 Uiso 1 1 calc R U . . . C99 C 0.4599(8) 0.7523(4) 0.1230(3) 0.128(3) Uani 1 1 d . . . . . H99A H 0.4880 0.7237 0.1073 0.154 Uiso 1 1 calc R U . . . H99B H 0.5290 0.7721 0.1273 0.154 Uiso 1 1 calc R U . . . C100 C 0.4216(7) 0.7204(4) 0.1694(3) 0.139(4) Uani 1 1 d . . . . . H10A H 0.4897 0.7060 0.1928 0.167 Uiso 1 1 calc R U . . . H10B H 0.3869 0.6848 0.1682 0.167 Uiso 1 1 calc R U . . . C101 C 0.2610(7) 0.7100(3) 0.2221(3) 0.100(2) Uani 1 1 d . . . . . H10O H 0.2974 0.6690 0.2308 0.119 Uiso 1 1 calc R U . . . H10P H 0.2555 0.7172 0.2542 0.119 Uiso 1 1 calc R U . . . C102 C 0.1524(8) 0.7104(5) 0.2066(5) 0.218(7) Uani 1 1 d . . . . . H10Q H 0.1022 0.6966 0.2372 0.262 Uiso 1 1 calc R U . . . H10R H 0.1518 0.6805 0.1908 0.262 Uiso 1 1 calc R U . . . C103 C 0.0301(7) 0.7595(5) 0.1346(5) 0.135(4) Uani 1 1 d . . . . . H10C H 0.0031 0.7185 0.1488 0.162 Uiso 1 1 calc R U . . . H10D H -0.0402 0.7871 0.1311 0.162 Uiso 1 1 calc R U . . . C104 C 0.0677(9) 0.7691(4) 0.0869(4) 0.140(4) Uani 1 1 d . . . . . H10S H -0.0004 0.7820 0.0635 0.167 Uiso 1 1 calc R U . . . H10T H 0.1024 0.7309 0.0861 0.167 Uiso 1 1 calc R U . . . C105 C 0.1247(8) 0.9537(3) 0.0447(3) 0.112(3) Uani 1 1 d . . . . . H10E H 0.0796 0.9307 0.0302 0.135 Uiso 1 1 calc R U . . . H10F H 0.1272 0.9949 0.0189 0.135 Uiso 1 1 calc R U . . . C106 C 0.0649(7) 0.9554(3) 0.0918(5) 0.136(4) Uani 1 1 d . . . . . H10G H 0.1071 0.9796 0.1060 0.163 Uiso 1 1 calc R U . . . H10H H -0.0165 0.9729 0.0839 0.163 Uiso 1 1 calc R U . . . C107 C 0.0417(7) 0.8925(4) 0.1802(4) 0.107(3) Uani 1 1 d . . . . . H10I H -0.0186 0.9241 0.1797 0.129 Uiso 1 1 calc R U . . . H10J H 0.0111 0.8532 0.2003 0.129 Uiso 1 1 calc R U . . . C108 C 0.1440(9) 0.8987(4) 0.2036(3) 0.120(3) Uani 1 1 d . . . . . H10K H 0.1710 0.9393 0.1853 0.144 Uiso 1 1 calc R U . . . H10L H 0.1272 0.8937 0.2393 0.144 Uiso 1 1 calc R U . . . C109 C 0.3473(8) 0.8682(3) 0.2147(3) 0.105(3) Uani 1 1 d . . . . . H10M H 0.3424 0.8845 0.2418 0.127 Uiso 1 1 calc R U . . . H10N H 0.3955 0.8299 0.2277 0.127 Uiso 1 1 calc R U . . . C110 C 0.4031(7) 0.9099(4) 0.1701(4) 0.117(3) Uani 1 1 d . . . . . H11A H 0.3583 0.9493 0.1577 0.140 Uiso 1 1 calc R U . . . H11B H 0.4836 0.9154 0.1785 0.140 Uiso 1 1 calc R U . . . C111 C 0.4287(6) 0.9299(3) 0.0828(3) 0.097(2) Uani 1 1 d . . . . . H11C H 0.4624 0.9086 0.0615 0.116 Uiso 1 1 calc R U . . . H11D H 0.4874 0.9564 0.0855 0.116 Uiso 1 1 calc R U . . . C112 C 0.3226(8) 0.9667(3) 0.0573(3) 0.109(3) Uani 1 1 d . . . . . H11E H 0.2898 0.9905 0.0768 0.131 Uiso 1 1 calc R U . . . H11F H 0.3406 0.9943 0.0223 0.131 Uiso 1 1 calc R U . . . C113 C 0.7190(7) 0.6886(4) 0.2686(3) 0.098(2) Uani 1 1 d . . . . . H11G H 0.6975 0.6996 0.2324 0.118 Uiso 1 1 calc R U . . . H11H H 0.7090 0.6454 0.2870 0.118 Uiso 1 1 calc R U . . . C114 C 0.8408(6) 0.7003(3) 0.2720(3) 0.086(2) Uani 1 1 d . . . . . H11I H 0.8914 0.6741 0.2593 0.104 Uiso 1 1 calc R U . . . H11J H 0.8526 0.7422 0.2496 0.104 Uiso 1 1 calc R U . . . C115 C 0.9081(7) 0.6303(3) 0.3539(3) 0.103(2) Uani 1 1 d . . . . . H11K H 0.9856 0.6182 0.3435 0.124 Uiso 1 1 calc R U . . . H11L H 0.8502 0.6041 0.3498 0.124 Uiso 1 1 calc R U . . . C116 C 0.9122(7) 0.6242(3) 0.4066(3) 0.093(2) Uani 1 1 d . . . . . H11M H 0.9326 0.5817 0.4284 0.112 Uiso 1 1 calc R U . . . H11N H 0.9749 0.6480 0.4107 0.112 Uiso 1 1 calc R U . . . C117 C 0.7259(8) 0.5992(3) 0.4419(3) 0.110(3) Uani 1 1 d . . . . . H11O H 0.7460 0.5719 0.4773 0.132 Uiso 1 1 calc R U . . . H11P H 0.7279 0.5754 0.4203 0.132 Uiso 1 1 calc R U . . . C118 C 0.6056(7) 0.6302(3) 0.4400(3) 0.102(2) Uani 1 1 d . . . . . H11Q H 0.5461 0.6003 0.4495 0.122 Uiso 1 1 calc R U . . . H11R H 0.6017 0.6496 0.4651 0.122 Uiso 1 1 calc R U . . . C119 C 0.5376(7) 0.6522(4) 0.3572(3) 0.103(2) Uani 1 1 d . . . . . H11S H 0.4576 0.6397 0.3675 0.124 Uiso 1 1 calc R U . . . H11T H 0.5872 0.6167 0.3579 0.124 Uiso 1 1 calc R U . . . C120 C 0.5349(6) 0.6988(3) 0.3048(3) 0.091(2) Uani 1 1 d . . . . . H12A H 0.5079 0.6817 0.2807 0.109 Uiso 1 1 calc R U . . . H12B H 0.4784 0.7322 0.3033 0.109 Uiso 1 1 calc R U . . . C121 C 0.7424(11) 0.8712(4) 0.2793(3) 0.149(4) Uani 1 1 d . . . . . H12O H 0.7565 0.8962 0.2430 0.178 Uiso 1 1 calc R U . . . H12P H 0.7567 0.8946 0.3002 0.178 Uiso 1 1 calc R U . . . C122 C 0.6243(7) 0.8525(3) 0.2863(3) 0.100(3) Uani 1 1 d . . . . . H12C H 0.6105 0.8331 0.2621 0.120 Uiso 1 1 calc R U . . . H12D H 0.5696 0.8885 0.2771 0.120 Uiso 1 1 calc R U . . . C123 C 0.5697(7) 0.8404(4) 0.3704(5) 0.151(4) Uani 1 1 d . . . . . H12E H 0.4941 0.8643 0.3606 0.181 Uiso 1 1 calc R U . . . H12F H 0.6317 0.8674 0.3686 0.181 Uiso 1 1 calc R U . . . C124 C 0.5636(8) 0.7937(3) 0.4215(3) 0.133(4) Uani 1 1 d . . . . . H12G H 0.5407 0.8130 0.4457 0.160 Uiso 1 1 calc R U . . . H12H H 0.5006 0.7678 0.4216 0.160 Uiso 1 1 calc R U . . . C125 C 0.7539(11) 0.7793(4) 0.4569(4) 0.139(4) Uani 1 1 d . . . . . H12I H 0.7436 0.7700 0.4939 0.166 Uiso 1 1 calc R U . . . H12J H 0.7475 0.8233 0.4389 0.166 Uiso 1 1 calc R U . . . C126 C 0.8694(8) 0.7555(4) 0.4481(4) 0.137(4) Uani 1 1 d . . . . . H12K H 0.8787 0.7122 0.4693 0.164 Uiso 1 1 calc R U . . . H12L H 0.9300 0.7755 0.4588 0.164 Uiso 1 1 calc R U . . . C127 C 0.9268(8) 0.8173(4) 0.3664(5) 0.139(4) Uani 1 1 d . . . . . H12Q H 1.0062 0.8198 0.3781 0.167 Uiso 1 1 calc R U . . . H12R H 0.8747 0.8496 0.3704 0.167 Uiso 1 1 calc R U . . . C128 C 0.9300(8) 0.8242(4) 0.3150(4) 0.126(3) Uani 1 1 d . . . . . H12M H 0.9850 0.7926 0.3113 0.151 Uiso 1 1 calc R U . . . H12N H 0.9604 0.8633 0.2943 0.151 Uiso 1 1 calc R U . . . C129 C 0.1995(10) 0.6932(4) 0.3606(6) 0.178(5) Uani 1 1 d . . . . . H12S H 0.2400 0.6600 0.3532 0.214 Uiso 1 1 calc R U . . . H12T H 0.1147 0.6925 0.3555 0.214 Uiso 1 1 calc R U . . . C130 C 0.2215(15) 0.6829(8) 0.4161(6) 0.269(11) Uani 1 1 d . . . . . H13A H 0.1475 0.6798 0.4354 0.322 Uiso 1 1 calc R U . . . H13B H 0.2737 0.6466 0.4332 0.322 Uiso 1 1 calc R U . . . C131 C 0.2715(13) 0.7311(7) 0.4108(4) 0.203(6) Uani 1 1 d . . . . . H13C H 0.3543 0.7203 0.4216 0.243 Uiso 1 1 calc R U . . . H13D H 0.2329 0.7492 0.4336 0.243 Uiso 1 1 calc R U . . . C132 C 0.2664(8) 0.7800(5) 0.3529(5) 0.144(4) Uani 1 1 d . . . . . H13E H 0.2060 0.8127 0.3493 0.173 Uiso 1 1 calc R U . . . H13F H 0.3429 0.7973 0.3426 0.173 Uiso 1 1 calc R U . . . C133 C 0.6697(9) 0.8251(5) 0.0089(3) 0.161(4) Uani 1 1 d D . . . . H33D H 0.6700 0.8408 -0.0285 0.193 Uiso 0.510(17) 1 calc R U P A 1 H33E H 0.7179 0.7873 0.0223 0.193 Uiso 0.510(17) 1 calc R U P A 1 H33F H 0.5894 0.8184 0.0212 0.193 Uiso 0.510(17) 1 calc R U P A 1 H33H H 0.7058 0.7910 0.0022 0.193 Uiso 0.490(17) 1 calc R U P A 2 H33I H 0.5878 0.8184 0.0185 0.193 Uiso 0.490(17) 1 calc R U P A 2 H33G H 0.6737 0.8616 -0.0219 0.193 Uiso 0.490(17) 1 calc R U P A 2 C138 C 0.7189(15) 0.8697(8) 0.0268(6) 0.099(7) Uani 0.510(17) 1 d D . P A 1 H38D H 0.8008 0.8769 0.0156 0.119 Uiso 0.510(17) 1 calc R U P A 1 H38E H 0.6711 0.9083 0.0146 0.119 Uiso 0.510(17) 1 calc R U P A 1 C139 C 0.7341(14) 0.8319(7) 0.0517(6) 0.076(5) Uani 0.490(17) 1 d D . P A 2 H39D H 0.7314 0.7942 0.0821 0.091 Uiso 0.490(17) 1 calc R U P A 2 H39E H 0.8171 0.8373 0.0418 0.091 Uiso 0.490(17) 1 calc R U P A 2 C135 C 0.7118(12) 0.8397(6) 0.0812(5) 0.071(5) Uani 0.510(17) 1 d D . P A 1 H35D H 0.7637 0.8026 0.0940 0.085 Uiso 0.510(17) 1 calc R U P A 1 H35E H 0.6306 0.8304 0.0925 0.085 Uiso 0.510(17) 1 calc R U P A 1 C134 C 0.6908(10) 0.8804(7) 0.0658(6) 0.063(5) Uani 0.490(17) 1 d D . P A 2 H34D H 0.6841 0.9176 0.0348 0.075 Uiso 0.490(17) 1 calc R U P A 2 H34E H 0.6115 0.8725 0.0803 0.075 Uiso 0.490(17) 1 calc R U P A 2 C136 C 0.7548(8) 0.8883(4) 0.0978(5) 0.140(4) Uani 1 1 d D . . . . H36D H 0.8373 0.8967 0.0887 0.168 Uiso 0.510(17) 1 calc R U P A 1 H36E H 0.7039 0.9259 0.0855 0.168 Uiso 0.510(17) 1 calc R U P A 1 H38F H 0.7431 0.9309 0.0932 0.168 Uiso 0.490(17) 1 calc R U P A 2 H38G H 0.8372 0.8813 0.0891 0.168 Uiso 0.490(17) 1 calc R U P A 2 C137 C 0.7391(9) 0.8528(6) 0.1510(4) 0.179(5) Uani 1 1 d D . . . . H37D H 0.7942 0.8636 0.1714 0.215 Uiso 1 1 calc R U . . . H37E H 0.6589 0.8602 0.1610 0.215 Uiso 1 1 calc R U . . . H37F H 0.7535 0.8103 0.1570 0.215 Uiso 1 1 calc R U . . . C140 C 0.0769(14) 0.6614(7) -0.0127(5) 0.317(8) Uani 1 1 d D U . . . H14A H 0.0441 0.7013 -0.0162 0.380 Uiso 1 1 calc R U . . . H14B H 0.0280 0.6453 -0.0314 0.380 Uiso 1 1 calc R U . . . H14C H 0.0794 0.6349 0.0235 0.380 Uiso 1 1 calc R U . . . C141 C 0.1990(16) 0.6659(6) -0.0341(6) 0.317(8) Uani 1 1 d D U . . . H14D H 0.2573 0.6774 -0.0149 0.380 Uiso 1 1 calc R U . . . H14E H 0.2045 0.6881 -0.0714 0.380 Uiso 1 1 calc R U . . . C142 C 0.1859(14) 0.5914(6) -0.0151(6) 0.317(8) Uani 1 1 d D U . . . H14F H 0.1863 0.5690 0.0223 0.380 Uiso 1 1 calc R U . . . H14G H 0.1223 0.5804 -0.0320 0.380 Uiso 1 1 calc R U . . . C143 C 0.2946(15) 0.5936(8) -0.0383(6) 0.317(8) Uani 1 1 d D U . . . H14H H 0.3285 0.6297 -0.0377 0.380 Uiso 1 1 calc R U . . . H14I H 0.2785 0.6018 -0.0746 0.380 Uiso 1 1 calc R U . . . C144 C 0.4020(14) 0.5398(7) -0.0206(5) 0.317(8) Uani 1 1 d D U . . . H14J H 0.4691 0.5526 -0.0433 0.380 Uiso 1 1 calc R U . . . H14K H 0.4253 0.5315 0.0146 0.380 Uiso 1 1 calc R U . . . H14L H 0.3748 0.5034 -0.0227 0.380 Uiso 1 1 calc R U . . . Li1 Li 0.2635(8) 0.7712(4) -0.3698(3) 0.062(3) Uani 1 1 d . . . . . Li2 Li -0.2355(8) 0.6737(4) -0.1556(4) 0.065(3) Uani 1 1 d . . . . . Li3 Li 0.2397(9) 0.8375(4) 0.1298(4) 0.072(3) Uani 1 1 d . . . . . Li4 Li 0.7361(9) 0.7328(4) 0.3604(4) 0.068(3) Uani 1 1 d . . . . . 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 0.0532(6) 0.0502(5) 0.0883(7) -0.0232(5) 0.0043(5) 0.0008(4) Ni2 0.0508(6) 0.0539(5) 0.0805(7) -0.0264(5) -0.0110(5) 0.0078(4) Ni3 0.0515(6) 0.0539(6) 0.0824(7) -0.0252(5) -0.0039(5) 0.0056(4) Ni4 0.0594(6) 0.0651(6) 0.0908(8) -0.0384(6) -0.0241(5) 0.0167(5) O1 0.078(3) 0.058(2) 0.088(3) -0.029(2) -0.002(2) 0.002(2) O2 0.079(3) 0.047(2) 0.088(3) -0.016(2) -0.009(2) 0.005(2) O3 0.070(3) 0.052(2) 0.079(3) -0.025(2) -0.015(2) -0.0045(19) O4 0.076(3) 0.046(2) 0.059(2) -0.0175(19) 0.003(2) 0.0040(18) O5 0.064(3) 0.050(2) 0.063(2) -0.0130(18) -0.005(2) 0.0024(19) O6 0.067(3) 0.056(2) 0.070(3) -0.026(2) -0.005(2) 0.0017(19) O7 0.070(3) 0.049(2) 0.078(3) -0.019(2) 0.002(2) -0.0105(19) O8 0.066(2) 0.0454(19) 0.060(2) -0.0154(18) -0.0064(19) 0.0060(17) O9 0.070(3) 0.059(2) 0.081(3) -0.034(2) -0.003(2) 0.001(2) O10 0.070(3) 0.048(2) 0.078(3) -0.0183(19) 0.001(2) -0.0071(19) O11 0.072(3) 0.052(2) 0.062(2) -0.0199(19) -0.009(2) 0.0066(19) O12 0.078(3) 0.052(2) 0.079(3) -0.023(2) -0.006(2) 0.004(2) O13 0.066(3) 0.057(2) 0.081(3) -0.033(2) -0.014(2) 0.0022(19) O14 0.065(3) 0.050(2) 0.081(3) -0.021(2) 0.004(2) 0.0039(19) O15 0.061(3) 0.059(2) 0.080(3) -0.030(2) -0.002(2) 0.0005(19) O16 0.065(2) 0.048(2) 0.066(2) -0.0209(19) -0.001(2) 0.0031(18) O17 0.072(3) 0.057(2) 0.107(3) -0.033(2) -0.023(3) 0.012(2) O18 0.071(3) 0.054(2) 0.087(3) -0.025(2) -0.017(2) 0.0069(19) O19 0.062(3) 0.062(2) 0.090(3) -0.028(2) -0.001(2) 0.004(2) O20 0.071(3) 0.060(2) 0.107(3) -0.030(2) -0.015(3) 0.002(2) O21 0.103(4) 0.060(3) 0.098(3) -0.028(2) -0.004(3) -0.006(3) O22 0.075(3) 0.065(3) 0.161(5) -0.047(3) -0.025(3) 0.013(2) O23 0.109(4) 0.074(3) 0.108(4) -0.037(3) -0.002(3) -0.004(3) O24 0.075(3) 0.067(3) 0.129(4) -0.049(3) -0.025(3) 0.009(2) O25 0.090(4) 0.082(3) 0.091(3) -0.028(3) -0.004(3) 0.008(3) O26 0.099(4) 0.061(3) 0.110(4) -0.030(3) -0.016(3) 0.005(2) O27 0.128(5) 0.068(3) 0.089(3) -0.026(3) -0.013(3) -0.008(3) O28 0.115(4) 0.078(3) 0.087(3) -0.027(3) -0.001(3) -0.019(3) O29 0.163(5) 0.068(3) 0.092(4) -0.031(3) -0.009(3) -0.003(3) O30 0.109(4) 0.080(3) 0.165(5) -0.061(4) -0.044(4) 0.021(3) O31 0.140(5) 0.076(3) 0.113(4) -0.026(3) -0.013(4) -0.021(3) O32 0.098(4) 0.068(3) 0.140(5) -0.045(3) -0.035(3) 0.006(3) O33 0.247(10) 0.178(8) 0.194(8) -0.097(7) -0.010(7) -0.050(7) C1 0.071(4) 0.048(3) 0.091(5) -0.022(3) 0.004(4) -0.003(3) C2 0.066(5) 0.076(4) 0.137(7) -0.055(5) -0.009(5) 0.009(4) C3 0.062(4) 0.051(4) 0.150(7) -0.043(4) 0.013(5) 0.010(3) C4 0.056(4) 0.060(4) 0.099(5) -0.033(3) -0.005(3) 0.006(3) C5 0.056(4) 0.052(3) 0.092(4) -0.026(3) -0.011(3) 0.004(3) C6 0.082(5) 0.060(4) 0.102(5) -0.034(4) -0.014(4) 0.003(3) C7 0.085(5) 0.062(4) 0.091(5) -0.028(4) -0.014(4) 0.026(4) C8 0.081(5) 0.061(4) 0.074(4) -0.012(3) 0.007(4) 0.020(3) C9 0.057(4) 0.052(3) 0.067(4) -0.024(3) 0.000(3) -0.004(3) C10 0.051(3) 0.054(3) 0.066(4) -0.024(3) 0.001(3) -0.002(3) C11 0.061(4) 0.051(3) 0.068(4) -0.023(3) -0.007(3) -0.001(3) C12 0.043(3) 0.051(3) 0.075(4) -0.019(3) -0.002(3) 0.001(2) C13 0.053(3) 0.055(3) 0.061(3) -0.023(3) -0.001(3) 0.001(3) C14 0.043(3) 0.051(3) 0.074(4) -0.024(3) -0.006(3) 0.002(2) C15 0.063(4) 0.085(4) 0.070(4) -0.026(4) 0.005(3) -0.008(3) C16 0.061(4) 0.066(4) 0.074(4) -0.015(3) -0.010(3) 0.010(3) C17 0.075(4) 0.064(4) 0.097(5) -0.043(4) -0.022(4) 0.006(3) C18 0.052(4) 0.053(3) 0.109(5) -0.036(3) -0.002(4) 0.006(3) C19 0.056(4) 0.064(4) 0.092(5) -0.040(3) -0.001(3) 0.010(3) C20 0.052(4) 0.051(3) 0.093(5) -0.027(3) -0.005(3) 0.005(3) C21 0.055(4) 0.055(3) 0.091(4) -0.027(3) -0.006(3) -0.001(3) C22 0.066(4) 0.068(4) 0.089(5) -0.033(4) 0.002(4) -0.004(3) C23 0.072(5) 0.061(4) 0.107(6) -0.038(4) 0.006(4) 0.001(3) C24 0.069(4) 0.059(4) 0.103(5) -0.031(4) -0.021(4) 0.019(3) C25 0.056(4) 0.046(3) 0.067(4) -0.023(3) -0.001(3) 0.001(3) C26 0.065(4) 0.044(3) 0.059(4) -0.015(3) -0.011(3) -0.002(3) C27 0.051(3) 0.054(3) 0.066(4) -0.026(3) 0.006(3) 0.001(3) C28 0.049(3) 0.050(3) 0.077(4) -0.026(3) -0.010(3) 0.004(3) C29 0.047(3) 0.055(3) 0.060(4) -0.011(3) -0.001(3) 0.002(3) C30 0.052(3) 0.048(3) 0.063(4) -0.019(3) -0.001(3) 0.004(3) C31 0.071(4) 0.083(4) 0.062(4) -0.022(3) -0.006(3) -0.003(3) C32 0.056(4) 0.083(4) 0.074(4) -0.021(3) 0.007(3) -0.012(3) C33 0.074(5) 0.052(3) 0.110(5) -0.032(4) 0.000(4) 0.000(3) C34 0.058(4) 0.067(4) 0.102(5) -0.042(4) 0.006(4) -0.004(3) C35 0.055(4) 0.056(3) 0.128(6) -0.042(4) -0.008(4) 0.017(3) C36 0.053(4) 0.070(4) 0.139(6) -0.058(4) 0.008(4) -0.001(3) C37 0.054(4) 0.058(4) 0.145(6) -0.045(4) -0.015(4) 0.002(3) C38 0.071(5) 0.069(4) 0.117(6) -0.038(4) -0.003(4) -0.005(4) C39 0.062(4) 0.060(4) 0.130(7) -0.045(4) -0.022(4) 0.008(3) C40 0.050(4) 0.074(4) 0.098(5) -0.041(4) -0.004(3) 0.006(3) C41 0.058(4) 0.048(3) 0.070(4) -0.021(3) -0.017(3) 0.006(3) C42 0.053(3) 0.050(3) 0.064(4) -0.019(3) -0.007(3) 0.006(3) C43 0.054(4) 0.050(3) 0.066(4) -0.020(3) -0.006(3) 0.005(3) C44 0.043(3) 0.052(3) 0.090(5) -0.026(3) -0.010(3) 0.003(3) C45 0.057(4) 0.052(3) 0.074(4) -0.024(3) -0.016(3) 0.007(3) C46 0.060(4) 0.042(3) 0.067(4) -0.018(3) -0.006(3) 0.002(3) C47 0.070(4) 0.080(4) 0.073(4) -0.015(3) -0.020(3) 0.009(3) C48 0.081(5) 0.074(4) 0.070(4) -0.018(3) -0.012(4) -0.004(3) C49 0.078(5) 0.069(4) 0.098(5) -0.043(4) -0.017(4) 0.021(3) C50 0.058(5) 0.053(4) 0.163(8) -0.018(4) 0.005(5) 0.013(3) C51 0.078(5) 0.088(5) 0.174(8) -0.078(6) -0.048(6) 0.033(4) C52 0.059(4) 0.070(4) 0.095(5) -0.029(4) -0.005(3) 0.010(3) C53 0.068(4) 0.067(4) 0.093(5) -0.035(4) -0.007(4) 0.004(3) C54 0.111(7) 0.081(5) 0.122(7) -0.033(5) 0.009(6) -0.006(5) C55 0.102(6) 0.082(5) 0.134(8) -0.044(5) 0.011(6) 0.025(5) C56 0.098(6) 0.079(5) 0.119(6) -0.051(5) -0.041(5) 0.039(4) C57 0.071(4) 0.050(3) 0.063(4) -0.024(3) -0.013(3) 0.011(3) C58 0.054(3) 0.050(3) 0.064(4) -0.022(3) -0.005(3) 0.004(3) C59 0.053(3) 0.048(3) 0.067(4) -0.018(3) -0.007(3) 0.006(3) C60 0.060(4) 0.050(3) 0.074(4) -0.022(3) -0.014(3) 0.003(3) C61 0.060(4) 0.054(3) 0.065(4) -0.020(3) 0.001(3) -0.006(3) C62 0.068(4) 0.046(3) 0.064(4) -0.021(3) -0.017(3) 0.007(3) C63 0.065(4) 0.070(4) 0.085(5) -0.020(3) -0.006(4) 0.006(3) C64 0.084(5) 0.080(4) 0.064(4) -0.020(3) -0.014(3) 0.010(4) C65 0.070(5) 0.073(4) 0.098(5) -0.029(4) 0.010(4) 0.009(3) C66 0.066(4) 0.061(4) 0.115(6) -0.016(4) 0.010(4) 0.002(3) C67 0.070(4) 0.054(4) 0.104(5) -0.015(4) -0.024(4) 0.004(3) C68 0.101(5) 0.054(3) 0.077(4) -0.012(3) -0.038(4) 0.000(3) C69 0.082(4) 0.048(3) 0.078(4) -0.022(3) -0.014(3) -0.001(3) C70 0.069(4) 0.048(3) 0.061(4) -0.018(3) -0.007(3) 0.002(3) C71 0.078(4) 0.051(3) 0.082(4) -0.023(3) -0.001(4) 0.000(3) C72 0.086(5) 0.067(4) 0.063(4) -0.016(3) 0.005(4) 0.000(4) C73 0.069(4) 0.057(3) 0.087(4) -0.027(3) -0.018(3) 0.015(3) C74 0.054(4) 0.068(4) 0.085(4) -0.029(3) -0.011(3) 0.002(3) C75 0.063(4) 0.068(4) 0.095(5) -0.036(4) 0.018(4) -0.013(3) C76 0.077(5) 0.071(4) 0.071(4) -0.034(3) 0.009(4) -0.021(3) C77 0.073(4) 0.048(3) 0.075(4) -0.021(3) -0.007(3) -0.012(3) C78 0.058(4) 0.046(3) 0.065(4) -0.018(3) -0.005(3) -0.002(3) C79 0.071(4) 0.041(3) 0.064(4) -0.013(3) -0.011(3) -0.002(3) C80 0.080(4) 0.053(3) 0.062(4) -0.009(3) -0.010(3) -0.007(3) C81 0.067(4) 0.070(4) 0.117(6) -0.059(4) 0.015(4) -0.011(3) C82 0.080(5) 0.066(4) 0.076(4) -0.030(3) 0.018(4) -0.017(3) C83 0.069(4) 0.045(3) 0.075(4) -0.027(3) 0.000(3) -0.005(3) C84 0.055(4) 0.051(3) 0.076(4) -0.023(3) -0.011(3) 0.007(3) C85 0.088(5) 0.042(3) 0.061(4) -0.007(3) -0.008(3) 0.005(3) C86 0.096(5) 0.060(4) 0.071(4) -0.016(3) 0.002(4) -0.006(4) C87 0.075(4) 0.060(4) 0.107(5) -0.041(4) -0.019(4) 0.021(3) C88 0.057(4) 0.066(4) 0.100(5) -0.036(4) -0.018(4) 0.011(3) C89 0.089(5) 0.061(4) 0.078(4) -0.017(3) -0.036(4) -0.001(3) C90 0.067(4) 0.054(3) 0.093(5) -0.026(3) -0.028(4) 0.011(3) C91 0.060(4) 0.059(4) 0.118(6) -0.042(4) 0.000(4) 0.002(3) C92 0.059(4) 0.065(4) 0.092(5) -0.037(4) 0.004(3) 0.000(3) C93 0.075(4) 0.066(4) 0.066(4) -0.024(3) -0.008(3) 0.000(3) C94 0.066(4) 0.053(3) 0.068(4) -0.029(3) -0.001(3) 0.005(3) C95 0.060(4) 0.049(3) 0.061(3) -0.021(3) -0.002(3) -0.004(3) C96 0.069(4) 0.044(3) 0.068(4) -0.016(3) -0.013(3) 0.000(3) C97 0.101(7) 0.278(14) 0.202(11) -0.185(11) -0.065(7) 0.081(8) C98 0.101(7) 0.150(8) 0.106(6) -0.071(6) 0.023(5) -0.043(6) C99 0.139(8) 0.098(6) 0.104(6) -0.004(5) -0.002(6) 0.066(5) C100 0.108(7) 0.157(8) 0.090(6) 0.008(6) 0.008(5) 0.078(6) C101 0.111(7) 0.073(5) 0.094(6) -0.008(4) -0.026(5) 0.001(5) C102 0.082(7) 0.139(9) 0.286(15) 0.086(9) -0.030(8) -0.015(6) C103 0.086(6) 0.187(10) 0.204(11) -0.146(10) 0.036(7) -0.061(6) C104 0.160(10) 0.120(7) 0.117(7) -0.005(6) -0.018(7) -0.091(7) C105 0.137(7) 0.082(5) 0.112(6) -0.039(5) -0.048(6) 0.054(5) C106 0.070(5) 0.074(5) 0.245(13) -0.042(7) -0.034(7) 0.022(4) C107 0.071(5) 0.136(7) 0.149(8) -0.097(6) 0.011(5) 0.013(5) C108 0.132(8) 0.120(7) 0.104(6) -0.045(6) 0.019(6) 0.008(6) C109 0.140(8) 0.078(5) 0.098(6) -0.027(4) -0.044(5) -0.031(5) C110 0.097(6) 0.091(6) 0.168(9) -0.056(7) -0.036(6) 0.001(5) C111 0.067(5) 0.060(4) 0.141(7) -0.015(5) 0.013(5) -0.002(3) C112 0.136(7) 0.084(5) 0.105(6) -0.031(5) -0.002(5) -0.022(5) C113 0.098(6) 0.112(6) 0.081(5) -0.037(5) -0.005(4) 0.011(5) C114 0.084(5) 0.098(5) 0.068(5) -0.024(4) 0.003(4) -0.002(4) C115 0.083(5) 0.098(6) 0.123(7) -0.040(5) -0.009(5) 0.022(4) C116 0.091(6) 0.093(5) 0.093(6) -0.036(4) -0.024(4) 0.025(4) C117 0.158(8) 0.068(5) 0.083(5) -0.008(4) 0.002(5) 0.002(5) C118 0.140(7) 0.064(4) 0.083(5) -0.009(4) -0.012(5) 0.001(5) C119 0.088(6) 0.117(7) 0.121(7) -0.063(6) -0.015(5) -0.003(5) C120 0.069(5) 0.098(5) 0.096(6) -0.025(5) -0.002(4) -0.021(4) C121 0.264(14) 0.073(6) 0.094(6) -0.021(5) 0.028(8) 0.011(8) C122 0.115(7) 0.065(4) 0.090(6) 0.008(4) -0.043(5) -0.012(4) C123 0.084(6) 0.135(8) 0.269(14) -0.123(10) -0.049(7) 0.042(6) C124 0.151(9) 0.064(5) 0.128(7) 0.017(5) 0.052(6) 0.022(5) C125 0.204(12) 0.110(7) 0.110(7) -0.045(6) 0.012(7) -0.050(8) C126 0.149(8) 0.159(8) 0.136(8) -0.105(7) -0.085(6) 0.085(7) C127 0.100(7) 0.107(7) 0.227(13) -0.082(8) -0.060(8) 0.009(6) C128 0.111(8) 0.139(8) 0.166(9) -0.096(8) 0.004(7) -0.031(6) C129 0.180(11) 0.074(6) 0.252(15) -0.028(8) 0.048(10) -0.043(7) C130 0.33(2) 0.38(2) 0.237(17) -0.255(19) 0.135(15) -0.208(19) C131 0.259(16) 0.265(17) 0.104(9) -0.072(10) 0.009(9) -0.132(13) C132 0.106(7) 0.149(9) 0.235(14) -0.136(10) 0.004(8) -0.019(6) C133 0.150(9) 0.182(11) 0.113(8) -0.007(7) 0.015(7) -0.047(8) C138 0.070(11) 0.122(16) 0.081(12) -0.013(12) 0.024(9) -0.005(11) C139 0.068(10) 0.086(11) 0.055(12) -0.008(9) -0.004(8) -0.005(9) C135 0.046(8) 0.076(11) 0.097(12) -0.045(10) -0.009(8) 0.017(7) C134 0.030(7) 0.064(9) 0.099(13) -0.035(8) -0.011(7) -0.001(6) C136 0.084(6) 0.091(6) 0.256(14) -0.080(8) -0.049(8) 0.020(5) C137 0.100(8) 0.265(16) 0.173(11) -0.086(11) -0.024(8) -0.003(9) C140 0.50(2) 0.269(9) 0.144(7) -0.005(7) -0.124(9) -0.148(12) C141 0.50(2) 0.269(9) 0.144(7) -0.005(7) -0.124(9) -0.148(12) C142 0.50(2) 0.269(9) 0.144(7) -0.005(7) -0.124(9) -0.148(12) C143 0.50(2) 0.269(9) 0.144(7) -0.005(7) -0.124(9) -0.148(12) C144 0.50(2) 0.269(9) 0.144(7) -0.005(7) -0.124(9) -0.148(12) Li1 0.072(7) 0.050(5) 0.058(6) -0.013(4) -0.013(5) 0.002(5) Li2 0.064(6) 0.051(5) 0.080(7) -0.025(5) -0.011(5) 0.002(5) Li3 0.065(6) 0.053(5) 0.095(8) -0.027(5) -0.005(6) 0.006(5) Li4 0.072(7) 0.057(6) 0.076(7) -0.027(5) -0.007(5) 0.000(5) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL Version 2014/7 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.2 (Rigaku, 2015)' _computing_molecular_graphics 'CrystalStructure 4.2' #============================================================================== # MOLECULAR GEOMETRY _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 C9 1.912(6) . ? Ni1 C2 1.964(6) . ? Ni1 C1 2.016(6) . ? Ni1 C8 2.020(6) . ? Ni1 C3 2.121(6) . ? Ni2 C25 1.917(5) . ? Ni2 C18 1.982(5) . ? Ni2 C24 2.007(6) . ? Ni2 C17 2.011(5) . ? Ni2 C19 2.127(6) . ? Ni3 C41 1.889(6) . ? Ni3 C34 1.979(6) . ? Ni3 C40 1.982(6) . ? Ni3 C33 2.006(6) . ? Ni3 C35 2.110(6) . ? Ni4 C57 1.920(6) . ? Ni4 C50 1.942(6) . ? Ni4 C49 2.017(6) . ? Ni4 C56 2.055(7) . ? Ni4 C51 2.115(7) . ? O1 C65 1.437(7) . ? O1 C72 1.439(7) . ? O1 Li1 2.357(11) . ? O2 C66 1.410(7) . ? O2 C67 1.421(6) . ? O2 Li1 2.446(10) . ? O3 C69 1.425(6) . ? O3 C68 1.427(6) . ? O3 Li1 2.337(9) . ? O4 C71 1.431(6) . ? O4 C70 1.440(6) . ? O4 Li1 2.323(10) . ? O5 C73 1.441(6) . ? O5 C80 1.444(6) . ? O5 Li1 2.273(9) . ? O6 C74 1.424(6) . ? O6 C75 1.431(7) . ? O6 Li1 2.489(11) . ? O7 C76 1.423(6) . ? O7 C77 1.430(6) . ? O7 Li1 2.415(10) . ? O8 C78 1.432(6) . ? O8 C79 1.432(5) . ? O8 Li1 2.266(10) . ? O9 C88 1.420(6) . ? O9 C81 1.430(6) . ? O9 Li2 2.423(11) . ? O10 C83 1.423(6) . ? O10 C82 1.445(6) . ? O10 Li2 2.422(10) . ? O11 C84 1.423(6) . ? O11 C85 1.434(6) . ? O11 Li2 2.288(10) . ? O12 C86 1.442(7) . ? O12 C87 1.442(7) . ? O12 Li2 2.300(10) . ? O13 C89 1.422(6) . ? O13 C96 1.431(6) . ? O13 Li2 2.391(10) . ? O14 C91 1.392(7) . ? O14 C90 1.424(6) . ? O14 Li2 2.382(10) . ? O15 C92 1.434(6) . ? O15 C93 1.452(6) . ? O15 Li2 2.343(11) . ? O16 C95 1.419(6) . ? O16 C94 1.444(6) . ? O16 Li2 2.337(10) . ? O17 C104 1.366(8) . ? O17 C97 1.408(10) . ? O17 Li3 2.345(11) . ? O18 C99 1.417(8) . ? O18 C98 1.422(8) . ? O18 Li3 2.407(11) . ? O19 C100 1.391(8) . ? O19 C101 1.407(8) . ? O19 Li3 2.389(10) . ? O20 C103 1.394(10) . ? O20 C102 1.406(9) . ? O20 Li3 2.414(11) . ? O21 C112 1.391(8) . ? O21 C105 1.475(8) . ? O21 Li3 2.351(11) . ? O22 C106 1.371(9) . ? O22 C107 1.526(9) . ? O22 Li3 2.351(10) . ? O23 C108 1.349(9) . ? O23 C109 1.479(8) . ? O23 Li3 2.293(12) . ? O24 C110 1.358(9) . ? O24 C111 1.472(8) . ? O24 Li3 2.330(11) . ? O25 C113 1.371(8) . ? O25 C120 1.420(7) . ? O25 Li4 2.406(11) . ? O26 C115 1.405(8) . ? O26 C114 1.443(7) . ? O26 Li4 2.296(11) . ? O27 C117 1.383(8) . ? O27 C116 1.428(8) . ? O27 Li4 2.327(11) . ? O28 C119 1.370(8) . ? O28 C118 1.404(7) . ? O28 Li4 2.309(12) . ? O29 C121 1.339(9) . ? O29 C128 1.509(10) . ? O29 Li4 2.441(11) . ? O30 C123 1.360(10) . ? O30 C122 1.517(9) . ? O30 Li4 2.281(10) . ? O31 C125 1.333(9) . ? O31 C124 1.455(9) . ? O31 Li4 2.620(11) . ? O32 C127 1.322(10) . ? O32 C126 1.485(10) . ? O32 Li4 2.311(11) . ? O33 C132 1.336(10) . ? O33 C129 1.450(11) . ? C1 C2 1.414(9) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C3 1.355(9) . ? C2 H2 1.0000 . ? C3 C4 1.448(8) . ? C3 H3 1.0000 . ? C4 C5 1.561(7) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.493(7) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.406(8) . ? C6 H6 0.9500 . ? C7 C8 1.375(8) . ? C7 H7 0.9500 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.415(7) . ? C9 C14 1.417(7) . ? C10 C11 1.385(7) . ? C10 C15 1.502(8) . ? C11 C12 1.389(7) . ? C11 H11 0.9500 . ? C12 C13 1.387(7) . ? C12 H12 0.9500 . ? C13 C14 1.390(7) . ? C13 H13 0.9500 . ? C14 C16 1.518(7) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 C18 1.434(8) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.358(7) . ? C18 H18 1.0000 . ? C19 C20 1.484(8) . ? C19 H19 1.0000 . ? C20 C21 1.543(7) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.469(8) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.365(8) . ? C22 H22 0.9500 . ? C23 C24 1.432(9) . ? C23 H23 0.9500 . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.400(7) . ? C25 C30 1.414(7) . ? C26 C27 1.388(7) . ? C26 C31 1.501(7) . ? C27 C28 1.406(7) . ? C27 H27 0.9500 . ? C28 C29 1.371(7) . ? C28 H28 0.9500 . ? C29 C30 1.396(7) . ? C29 H29 0.9500 . ? C30 C32 1.519(7) . ? 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 C34 1.400(8) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.394(8) . ? C34 H34 1.0000 . ? C35 C36 1.465(8) . ? C35 H35 1.0000 . ? C36 C37 1.532(7) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.515(8) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 C39 1.371(9) . ? C38 H38 0.9500 . ? C39 C40 1.413(9) . ? C39 H39 0.9500 . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.412(8) . ? C41 C46 1.440(7) . ? C42 C43 1.375(7) . ? C42 C47 1.516(7) . ? C43 C44 1.383(7) . ? C43 H43 0.9500 . ? C44 C45 1.382(8) . ? C44 H44 0.9500 . ? C45 C46 1.384(7) . ? C45 H45 0.9500 . ? C46 C48 1.497(8) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C50 1.430(9) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.310(10) . ? C50 H50 1.0000 . ? C51 C52 1.431(9) . ? C51 H51 1.0000 . ? C52 C53 1.575(8) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.452(9) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.410(10) . ? C54 H54 0.9500 . ? C55 C56 1.372(10) . ? C55 H55 0.9500 . ? C56 H56A 0.9900 . ? C56 H56B 0.9900 . ? C57 C62 1.409(8) . ? C57 C58 1.432(7) . ? C58 C59 1.384(7) . ? C58 C63 1.500(8) . ? C59 C60 1.385(7) . ? C59 H59 0.9500 . ? C60 C61 1.391(7) . ? C60 H60 0.9500 . ? C61 C62 1.386(7) . ? C61 H61 0.9500 . ? C62 C64 1.518(7) . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 C66 1.494(9) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C68 1.506(9) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C69 C70 1.506(7) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C72 1.497(8) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C73 C74 1.502(8) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C75 C76 1.498(8) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C77 C78 1.506(7) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C79 C80 1.472(7) . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 C82 1.475(8) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C83 C84 1.506(7) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 H84A 0.9900 . ? C84 H84B 0.9900 . ? C85 C86 1.495(8) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? C87 C88 1.493(8) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C88 H88A 0.9900 . ? C88 H88B 0.9900 . ? C89 C90 1.526(8) . ? C89 H89A 0.9900 . ? C89 H89B 0.9900 . ? C90 H90A 0.9900 . ? C90 H90B 0.9900 . ? C91 C92 1.506(8) . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C92 H92A 0.9900 . ? C92 H92B 0.9900 . ? C93 C94 1.479(8) . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C94 H94A 0.9900 . ? C94 H94B 0.9900 . ? C95 C96 1.501(7) . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? C97 C98 1.271(10) . ? C97 H97A 0.9900 . ? C97 H97B 0.9900 . ? C98 H98A 0.9900 . ? C98 H98B 0.9900 . ? C99 C100 1.330(10) . ? C99 H99A 0.9900 . ? C99 H99B 0.9900 . ? C100 H10A 0.9900 . ? C100 H10B 0.9900 . ? C101 C102 1.329(10) . ? C101 H10O 0.9900 . ? C101 H10P 0.9900 . ? C102 H10Q 0.9900 . ? C102 H10R 0.9900 . ? C103 C104 1.348(11) . ? C103 H10C 0.9900 . ? C103 H10D 0.9900 . ? C104 H10S 0.9900 . ? C104 H10T 0.9900 . ? C105 C106 1.499(12) . ? C105 H10E 0.9900 . ? C105 H10F 0.9900 . ? C106 H10G 0.9900 . ? C106 H10H 0.9900 . ? C107 C108 1.407(10) . ? C107 H10I 0.9900 . ? C107 H10J 0.9900 . ? C108 H10K 0.9900 . ? C108 H10L 0.9900 . ? C109 C110 1.452(10) . ? C109 H10M 0.9900 . ? C109 H10N 0.9900 . ? C110 H11A 0.9900 . ? C110 H11B 0.9900 . ? C111 C112 1.479(9) . ? C111 H11C 0.9900 . ? C111 H11D 0.9900 . ? C112 H11E 0.9900 . ? C112 H11F 0.9900 . ? C113 C114 1.458(9) . ? C113 H11G 0.9900 . ? C113 H11H 0.9900 . ? C114 H11I 0.9900 . ? C114 H11J 0.9900 . ? C115 C116 1.447(10) . ? C115 H11K 0.9900 . ? C115 H11L 0.9900 . ? C116 H11M 0.9900 . ? C116 H11N 0.9900 . ? C117 C118 1.514(10) . ? C117 H11O 0.9900 . ? C117 H11P 0.9900 . ? C118 H11Q 0.9900 . ? C118 H11R 0.9900 . ? C119 C120 1.484(10) . ? C119 H11S 0.9900 . ? C119 H11T 0.9900 . ? C120 H12A 0.9900 . ? C120 H12B 0.9900 . ? C121 C122 1.445(11) . ? C121 H12O 0.9900 . ? C121 H12P 0.9900 . ? C122 H12C 0.9900 . ? C122 H12D 0.9900 . ? C123 C124 1.463(13) . ? C123 H12E 0.9900 . ? C123 H12F 0.9900 . ? C124 H12G 0.9900 . ? C124 H12H 0.9900 . ? C125 C126 1.460(11) . ? C125 H12I 0.9900 . ? C125 H12J 0.9900 . ? C126 H12K 0.9900 . ? C126 H12L 0.9900 . ? C127 C128 1.403(12) . ? C127 H12Q 0.9900 . ? C127 H12R 0.9900 . ? C128 H12M 0.9900 . ? C128 H12N 0.9900 . ? C129 C130 1.522(17) . ? C129 H12S 0.9900 . ? C129 H12T 0.9900 . ? C130 C131 1.297(15) . ? C130 H13A 0.9900 . ? C130 H13B 0.9900 . ? C131 C132 1.615(14) . ? C131 H13C 0.9900 . ? C131 H13D 0.9900 . ? C132 H13E 0.9900 . ? C132 H13F 0.9900 . ? C133 C139 1.504(14) . ? C133 C138 1.509(15) . ? C133 H33D 0.9800 . ? C133 H33E 0.9800 . ? C133 H33F 0.9800 . ? C133 H33H 0.9800 . ? C133 H33I 0.9800 . ? C133 H33G 0.9800 . ? C138 C135 1.435(16) . ? C138 H38D 0.9900 . ? C138 H38E 0.9900 . ? C139 C134 1.434(15) . ? C139 H39D 0.9900 . ? C139 H39E 0.9900 . ? C135 C136 1.542(13) . ? C135 H35D 0.9900 . ? C135 H35E 0.9900 . ? C134 C136 1.260(14) . ? C134 H34D 0.9900 . ? C134 H34E 0.9900 . ? C136 C137 1.438(11) . ? C136 H36D 0.9900 . ? C136 H36E 0.9900 . ? C136 H38F 0.9900 . ? C136 H38G 0.9900 . ? C137 H37D 0.9800 . ? C137 H37E 0.9800 . ? C137 H37F 0.9800 . ? C140 C141 1.506(15) . ? C140 H14A 0.9800 . ? C140 H14B 0.9800 . ? C140 H14C 0.9800 . ? C141 C142 1.694(16) . ? C141 H14D 0.9900 . ? C141 H14E 0.9900 . ? C142 C143 1.390(15) . ? C142 H14F 0.9900 . ? C142 H14G 0.9900 . ? C143 C144 1.662(15) . ? C143 H14H 0.9900 . ? C143 H14I 0.9900 . ? C144 H14J 0.9800 . ? C144 H14K 0.9800 . ? C144 H14L 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 C9 Ni1 C2 134.3(3) . . ? C9 Ni1 C1 95.7(2) . . ? C2 Ni1 C1 41.6(2) . . ? C9 Ni1 C8 95.9(2) . . ? C2 Ni1 C8 129.4(3) . . ? C1 Ni1 C8 164.3(3) . . ? C9 Ni1 C3 168.1(2) . . ? C2 Ni1 C3 38.5(2) . . ? C1 Ni1 C3 74.1(2) . . ? C8 Ni1 C3 93.2(3) . . ? C25 Ni2 C18 135.0(2) . . ? C25 Ni2 C24 95.2(2) . . ? C18 Ni2 C24 129.0(2) . . ? C25 Ni2 C17 95.9(2) . . ? C18 Ni2 C17 42.1(2) . . ? C24 Ni2 C17 166.5(3) . . ? C25 Ni2 C19 166.9(2) . . ? C18 Ni2 C19 38.4(2) . . ? C24 Ni2 C19 94.3(2) . . ? C17 Ni2 C19 73.7(2) . . ? C41 Ni3 C34 133.4(3) . . ? C41 Ni3 C40 95.2(2) . . ? C34 Ni3 C40 130.5(3) . . ? C41 Ni3 C33 95.6(2) . . ? C34 Ni3 C33 41.1(2) . . ? C40 Ni3 C33 166.8(3) . . ? C41 Ni3 C35 166.4(2) . . ? C34 Ni3 C35 39.7(2) . . ? C40 Ni3 C35 94.8(2) . . ? C33 Ni3 C35 73.4(2) . . ? C57 Ni4 C50 136.1(3) . . ? C57 Ni4 C49 96.1(2) . . ? C50 Ni4 C49 42.3(3) . . ? C57 Ni4 C56 96.9(2) . . ? C50 Ni4 C56 126.7(3) . . ? C49 Ni4 C56 163.6(3) . . ? C57 Ni4 C51 168.3(3) . . ? C50 Ni4 C51 37.4(3) . . ? C49 Ni4 C51 74.3(3) . . ? C56 Ni4 C51 91.4(3) . . ? C65 O1 C72 113.5(5) . . ? C65 O1 Li1 116.1(4) . . ? C72 O1 Li1 109.7(4) . . ? C66 O2 C67 114.2(5) . . ? C66 O2 Li1 108.9(4) . . ? C67 O2 Li1 113.4(4) . . ? C69 O3 C68 114.4(4) . . ? C69 O3 Li1 115.0(4) . . ? C68 O3 Li1 110.8(4) . . ? C71 O4 C70 114.2(4) . . ? C71 O4 Li1 115.3(4) . . ? C70 O4 Li1 110.5(4) . . ? C73 O5 C80 114.3(4) . . ? C73 O5 Li1 118.5(4) . . ? C80 O5 Li1 107.9(4) . . ? C74 O6 C75 114.3(4) . . ? C74 O6 Li1 107.0(4) . . ? C75 O6 Li1 112.7(4) . . ? C76 O7 C77 114.2(4) . . ? C76 O7 Li1 112.1(4) . . ? C77 O7 Li1 112.1(4) . . ? C78 O8 C79 113.4(4) . . ? C78 O8 Li1 112.8(4) . . ? C79 O8 Li1 114.1(4) . . ? C88 O9 C81 114.5(4) . . ? C88 O9 Li2 107.4(4) . . ? C81 O9 Li2 114.1(4) . . ? C83 O10 C82 114.6(4) . . ? C83 O10 Li2 112.4(4) . . ? C82 O10 Li2 110.4(4) . . ? C84 O11 C85 113.1(4) . . ? C84 O11 Li2 112.7(4) . . ? C85 O11 Li2 114.5(4) . . ? C86 O12 C87 113.5(4) . . ? C86 O12 Li2 108.6(4) . . ? C87 O12 Li2 115.2(4) . . ? C89 O13 C96 113.9(4) . . ? C89 O13 Li2 110.7(4) . . ? C96 O13 Li2 113.4(4) . . ? C91 O14 C90 112.6(4) . . ? C91 O14 Li2 109.4(4) . . ? C90 O14 Li2 115.7(4) . . ? C92 O15 C93 112.6(4) . . ? C92 O15 Li2 115.1(4) . . ? C93 O15 Li2 109.8(4) . . ? C95 O16 C94 114.0(4) . . ? C95 O16 Li2 111.0(4) . . ? C94 O16 Li2 114.8(4) . . ? C104 O17 C97 114.9(8) . . ? C104 O17 Li3 117.1(6) . . ? C97 O17 Li3 110.7(5) . . ? C99 O18 C98 116.6(6) . . ? C99 O18 Li3 110.6(5) . . ? C98 O18 Li3 112.6(5) . . ? C100 O19 C101 111.2(6) . . ? C100 O19 Li3 115.3(5) . . ? C101 O19 Li3 111.9(4) . . ? C103 O20 C102 115.2(8) . . ? C103 O20 Li3 108.0(6) . . ? C102 O20 Li3 113.1(5) . . ? C112 O21 C105 111.5(5) . . ? C112 O21 Li3 116.4(5) . . ? C105 O21 Li3 108.5(5) . . ? C106 O22 C107 112.2(7) . . ? C106 O22 Li3 116.2(5) . . ? C107 O22 Li3 106.0(5) . . ? C108 O23 C109 114.8(6) . . ? C108 O23 Li3 116.3(5) . . ? C109 O23 Li3 107.9(5) . . ? C110 O24 C111 112.3(6) . . ? C110 O24 Li3 115.9(6) . . ? C111 O24 Li3 108.6(5) . . ? C113 O25 C120 115.5(6) . . ? C113 O25 Li4 112.2(5) . . ? C120 O25 Li4 108.4(5) . . ? C115 O26 C114 114.7(5) . . ? C115 O26 Li4 112.5(5) . . ? C114 O26 Li4 109.7(4) . . ? C117 O27 C116 113.9(6) . . ? C117 O27 Li4 116.2(5) . . ? C116 O27 Li4 107.4(5) . . ? C119 O28 C118 115.2(6) . . ? C119 O28 Li4 114.3(5) . . ? C118 O28 Li4 110.8(5) . . ? C121 O29 C128 115.5(7) . . ? C121 O29 Li4 116.7(6) . . ? C128 O29 Li4 103.2(5) . . ? C123 O30 C122 110.4(7) . . ? C123 O30 Li4 122.0(6) . . ? C122 O30 Li4 105.9(5) . . ? C125 O31 C124 116.5(8) . . ? C125 O31 Li4 111.9(6) . . ? C124 O31 Li4 101.2(5) . . ? C127 O32 C126 112.7(7) . . ? C127 O32 Li4 118.1(6) . . ? C126 O32 Li4 112.8(6) . . ? C132 O33 C129 105.9(10) . . ? C2 C1 Ni1 67.2(3) . . ? C2 C1 H1A 117.0 . . ? Ni1 C1 H1A 117.0 . . ? C2 C1 H1B 117.0 . . ? Ni1 C1 H1B 117.0 . . ? H1A C1 H1B 114.0 . . ? C3 C2 C1 128.4(8) . . ? C3 C2 Ni1 77.1(4) . . ? C1 C2 Ni1 71.2(4) . . ? C3 C2 H2 115.0 . . ? C1 C2 H2 115.0 . . ? Ni1 C2 H2 115.0 . . ? C2 C3 C4 126.8(8) . . ? C2 C3 Ni1 64.5(4) . . ? C4 C3 Ni1 130.1(4) . . ? C2 C3 H3 109.5 . . ? C4 C3 H3 109.5 . . ? Ni1 C3 H3 109.5 . . ? C3 C4 C5 116.4(5) . . ? C3 C4 H4A 108.2 . . ? C5 C4 H4A 108.2 . . ? C3 C4 H4B 108.2 . . ? C5 C4 H4B 108.2 . . ? H4A C4 H4B 107.4 . . ? C6 C5 C4 115.4(5) . . ? C6 C5 H5A 108.4 . . ? C4 C5 H5A 108.4 . . ? C6 C5 H5B 108.4 . . ? C4 C5 H5B 108.4 . . ? H5A C5 H5B 107.5 . . ? C7 C6 C5 121.1(6) . . ? C7 C6 H6 119.4 . . ? C5 C6 H6 119.4 . . ? C8 C7 C6 124.5(6) . . ? C8 C7 H7 117.8 . . ? C6 C7 H7 117.8 . . ? C7 C8 Ni1 99.8(4) . . ? C7 C8 H8A 111.8 . . ? Ni1 C8 H8A 111.8 . . ? C7 C8 H8B 111.8 . . ? Ni1 C8 H8B 111.8 . . ? H8A C8 H8B 109.5 . . ? C10 C9 C14 116.0(5) . . ? C10 C9 Ni1 122.1(4) . . ? C14 C9 Ni1 121.9(4) . . ? C11 C10 C9 121.7(5) . . ? C11 C10 C15 119.6(5) . . ? C9 C10 C15 118.7(5) . . ? C10 C11 C12 120.9(5) . . ? C10 C11 H11 119.6 . . ? C12 C11 H11 119.6 . . ? C13 C12 C11 119.1(5) . . ? C13 C12 H12 120.5 . . ? C11 C12 H12 120.5 . . ? C12 C13 C14 120.4(5) . . ? C12 C13 H13 119.8 . . ? C14 C13 H13 119.8 . . ? C13 C14 C9 122.0(5) . . ? C13 C14 C16 118.5(5) . . ? C9 C14 C16 119.5(5) . . ? C10 C15 H15A 109.5 . . ? C10 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C10 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C18 C17 Ni2 67.9(3) . . ? C18 C17 H17A 116.9 . . ? Ni2 C17 H17A 116.9 . . ? C18 C17 H17B 116.9 . . ? Ni2 C17 H17B 116.9 . . ? H17A C17 H17B 113.9 . . ? C19 C18 C17 125.6(6) . . ? C19 C18 Ni2 76.6(3) . . ? C17 C18 Ni2 70.0(3) . . ? C19 C18 H18 116.5 . . ? C17 C18 H18 116.5 . . ? Ni2 C18 H18 116.5 . . ? C18 C19 C20 123.9(6) . . ? C18 C19 Ni2 65.0(3) . . ? C20 C19 Ni2 129.0(4) . . ? C18 C19 H19 110.5 . . ? C20 C19 H19 110.5 . . ? Ni2 C19 H19 110.5 . . ? C19 C20 C21 116.4(4) . . ? C19 C20 H20A 108.2 . . ? C21 C20 H20A 108.2 . . ? C19 C20 H20B 108.2 . . ? C21 C20 H20B 108.2 . . ? H20A C20 H20B 107.3 . . ? C22 C21 C20 112.6(5) . . ? C22 C21 H21A 109.1 . . ? C20 C21 H21A 109.1 . . ? C22 C21 H21B 109.1 . . ? C20 C21 H21B 109.1 . . ? H21A C21 H21B 107.8 . . ? C23 C22 C21 123.4(6) . . ? C23 C22 H22 118.3 . . ? C21 C22 H22 118.3 . . ? C22 C23 C24 124.5(6) . . ? C22 C23 H23 117.8 . . ? C24 C23 H23 117.8 . . ? C23 C24 Ni2 100.2(4) . . ? C23 C24 H24A 111.7 . . ? Ni2 C24 H24A 111.7 . . ? C23 C24 H24B 111.7 . . ? Ni2 C24 H24B 111.7 . . ? H24A C24 H24B 109.5 . . ? C26 C25 C30 116.5(5) . . ? C26 C25 Ni2 122.5(4) . . ? C30 C25 Ni2 121.0(4) . . ? C27 C26 C25 122.1(5) . . ? C27 C26 C31 118.1(5) . . ? C25 C26 C31 119.9(5) . . ? C26 C27 C28 120.2(5) . . ? C26 C27 H27 119.9 . . ? C28 C27 H27 119.9 . . ? C29 C28 C27 118.7(5) . . ? C29 C28 H28 120.6 . . ? C27 C28 H28 120.6 . . ? C28 C29 C30 121.2(5) . . ? C28 C29 H29 119.4 . . ? C30 C29 H29 119.4 . . ? C29 C30 C25 121.3(5) . . ? C29 C30 C32 119.5(5) . . ? C25 C30 C32 119.2(5) . . ? C26 C31 H31A 109.5 . . ? C26 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C26 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 . . ? C34 C33 Ni3 68.4(3) . . ? C34 C33 H33A 116.8 . . ? Ni3 C33 H33A 116.8 . . ? C34 C33 H33B 116.8 . . ? Ni3 C33 H33B 116.8 . . ? H33A C33 H33B 113.8 . . ? C35 C34 C33 123.6(7) . . ? C35 C34 Ni3 75.2(3) . . ? C33 C34 Ni3 70.5(3) . . ? C35 C34 H34 117.6 . . ? C33 C34 H34 117.6 . . ? Ni3 C34 H34 117.6 . . ? C34 C35 C36 121.9(7) . . ? C34 C35 Ni3 65.1(3) . . ? C36 C35 Ni3 128.4(4) . . ? C34 C35 H35 111.2 . . ? C36 C35 H35 111.2 . . ? Ni3 C35 H35 111.2 . . ? C35 C36 C37 117.6(5) . . ? C35 C36 H36A 107.9 . . ? C37 C36 H36A 107.9 . . ? C35 C36 H36B 107.9 . . ? C37 C36 H36B 107.9 . . ? H36A C36 H36B 107.2 . . ? C38 C37 C36 112.7(5) . . ? C38 C37 H37A 109.0 . . ? C36 C37 H37A 109.0 . . ? C38 C37 H37B 109.0 . . ? C36 C37 H37B 109.0 . . ? H37A C37 H37B 107.8 . . ? C39 C38 C37 122.5(7) . . ? C39 C38 H38 118.8 . . ? C37 C38 H38 118.8 . . ? C38 C39 C40 125.5(6) . . ? C38 C39 H39 117.2 . . ? C40 C39 H39 117.2 . . ? C39 C40 Ni3 100.4(4) . . ? C39 C40 H40A 111.7 . . ? Ni3 C40 H40A 111.7 . . ? C39 C40 H40B 111.7 . . ? Ni3 C40 H40B 111.7 . . ? H40A C40 H40B 109.5 . . ? C42 C41 C46 114.8(5) . . ? C42 C41 Ni3 123.2(4) . . ? C46 C41 Ni3 121.8(5) . . ? C43 C42 C41 123.1(5) . . ? C43 C42 C47 118.5(5) . . ? C41 C42 C47 118.4(5) . . ? C42 C43 C44 120.7(6) . . ? C42 C43 H43 119.6 . . ? C44 C43 H43 119.6 . . ? C45 C44 C43 118.6(5) . . ? C45 C44 H44 120.7 . . ? C43 C44 H44 120.7 . . ? C44 C45 C46 121.8(5) . . ? C44 C45 H45 119.1 . . ? C46 C45 H45 119.1 . . ? C45 C46 C41 121.0(6) . . ? C45 C46 C48 120.2(5) . . ? C41 C46 C48 118.8(5) . . ? C42 C47 H47A 109.5 . . ? C42 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C42 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C46 C48 H48A 109.5 . . ? C46 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C46 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C50 C49 Ni4 66.0(3) . . ? C50 C49 H49A 117.1 . . ? Ni4 C49 H49A 117.1 . . ? C50 C49 H49B 117.1 . . ? Ni4 C49 H49B 117.1 . . ? H49A C49 H49B 114.2 . . ? C51 C50 C49 131.5(8) . . ? C51 C50 Ni4 78.5(4) . . ? C49 C50 Ni4 71.7(4) . . ? C51 C50 H50 113.4 . . ? C49 C50 H50 113.4 . . ? Ni4 C50 H50 113.4 . . ? C50 C51 C52 130.8(9) . . ? C50 C51 Ni4 64.1(4) . . ? C52 C51 Ni4 133.4(5) . . ? C50 C51 H51 107.2 . . ? C52 C51 H51 107.2 . . ? Ni4 C51 H51 107.2 . . ? C51 C52 C53 116.5(5) . . ? C51 C52 H52A 108.2 . . ? C53 C52 H52A 108.2 . . ? C51 C52 H52B 108.2 . . ? C53 C52 H52B 108.2 . . ? H52A C52 H52B 107.3 . . ? C54 C53 C52 115.8(6) . . ? C54 C53 H53A 108.3 . . ? C52 C53 H53A 108.3 . . ? C54 C53 H53B 108.3 . . ? C52 C53 H53B 108.3 . . ? H53A C53 H53B 107.4 . . ? C55 C54 C53 121.7(8) . . ? C55 C54 H54 119.1 . . ? C53 C54 H54 119.1 . . ? C56 C55 C54 123.0(8) . . ? C56 C55 H55 118.5 . . ? C54 C55 H55 118.5 . . ? C55 C56 Ni4 99.0(5) . . ? C55 C56 H56A 112.0 . . ? Ni4 C56 H56A 112.0 . . ? C55 C56 H56B 112.0 . . ? Ni4 C56 H56B 112.0 . . ? H56A C56 H56B 109.6 . . ? C62 C57 C58 116.5(5) . . ? C62 C57 Ni4 122.2(4) . . ? C58 C57 Ni4 121.3(5) . . ? C59 C58 C57 121.1(6) . . ? C59 C58 C63 119.4(5) . . ? C57 C58 C63 119.5(5) . . ? C58 C59 C60 121.1(5) . . ? C58 C59 H59 119.5 . . ? C60 C59 H59 119.5 . . ? C59 C60 C61 118.8(5) . . ? C59 C60 H60 120.6 . . ? C61 C60 H60 120.6 . . ? C62 C61 C60 121.3(6) . . ? C62 C61 H61 119.4 . . ? C60 C61 H61 119.4 . . ? C61 C62 C57 121.3(5) . . ? C61 C62 C64 119.4(6) . . ? C57 C62 C64 119.3(5) . . ? C58 C63 H63A 109.5 . . ? C58 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C58 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C62 C64 H64A 109.5 . . ? C62 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C62 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? O1 C65 C66 105.9(5) . . ? O1 C65 H65A 110.6 . . ? C66 C65 H65A 110.6 . . ? O1 C65 H65B 110.6 . . ? C66 C65 H65B 110.6 . . ? H65A C65 H65B 108.7 . . ? O2 C66 C65 112.2(6) . . ? O2 C66 H66A 109.2 . . ? C65 C66 H66A 109.2 . . ? O2 C66 H66B 109.2 . . ? C65 C66 H66B 109.2 . . ? H66A C66 H66B 107.9 . . ? O2 C67 C68 106.2(5) . . ? O2 C67 H67A 110.5 . . ? C68 C67 H67A 110.5 . . ? O2 C67 H67B 110.5 . . ? C68 C67 H67B 110.5 . . ? H67A C67 H67B 108.7 . . ? O3 C68 C67 112.2(5) . . ? O3 C68 H68A 109.2 . . ? C67 C68 H68A 109.2 . . ? O3 C68 H68B 109.2 . . ? C67 C68 H68B 109.2 . . ? H68A C68 H68B 107.9 . . ? O3 C69 C70 107.1(4) . . ? O3 C69 H69A 110.3 . . ? C70 C69 H69A 110.3 . . ? O3 C69 H69B 110.3 . . ? C70 C69 H69B 110.3 . . ? H69A C69 H69B 108.6 . . ? O4 C70 C69 110.2(5) . . ? O4 C70 H70A 109.6 . . ? C69 C70 H70A 109.6 . . ? O4 C70 H70B 109.6 . . ? C69 C70 H70B 109.6 . . ? H70A C70 H70B 108.1 . . ? O4 C71 C72 108.3(5) . . ? O4 C71 H71A 110.0 . . ? C72 C71 H71A 110.0 . . ? O4 C71 H71B 110.0 . . ? C72 C71 H71B 110.0 . . ? H71A C71 H71B 108.4 . . ? O1 C72 C71 110.3(5) . . ? O1 C72 H72A 109.6 . . ? C71 C72 H72A 109.6 . . ? O1 C72 H72B 109.6 . . ? C71 C72 H72B 109.6 . . ? H72A C72 H72B 108.1 . . ? O5 C73 C74 107.1(4) . . ? O5 C73 H73A 110.3 . . ? C74 C73 H73A 110.3 . . ? O5 C73 H73B 110.3 . . ? C74 C73 H73B 110.3 . . ? H73A C73 H73B 108.5 . . ? O6 C74 C73 112.2(5) . . ? O6 C74 H74A 109.2 . . ? C73 C74 H74A 109.2 . . ? O6 C74 H74B 109.2 . . ? C73 C74 H74B 109.2 . . ? H74A C74 H74B 107.9 . . ? O6 C75 C76 107.7(5) . . ? O6 C75 H75A 110.2 . . ? C76 C75 H75A 110.2 . . ? O6 C75 H75B 110.2 . . ? C76 C75 H75B 110.2 . . ? H75A C75 H75B 108.5 . . ? O7 C76 C75 111.9(5) . . ? O7 C76 H76A 109.2 . . ? C75 C76 H76A 109.2 . . ? O7 C76 H76B 109.2 . . ? C75 C76 H76B 109.2 . . ? H76A C76 H76B 107.9 . . ? O7 C77 C78 107.2(4) . . ? O7 C77 H77A 110.3 . . ? C78 C77 H77A 110.3 . . ? O7 C77 H77B 110.3 . . ? C78 C77 H77B 110.3 . . ? H77A C77 H77B 108.5 . . ? O8 C78 C77 109.8(4) . . ? O8 C78 H78A 109.7 . . ? C77 C78 H78A 109.7 . . ? O8 C78 H78B 109.7 . . ? C77 C78 H78B 109.7 . . ? H78A C78 H78B 108.2 . . ? O8 C79 C80 106.6(4) . . ? O8 C79 H79A 110.4 . . ? C80 C79 H79A 110.4 . . ? O8 C79 H79B 110.4 . . ? C80 C79 H79B 110.4 . . ? H79A C79 H79B 108.6 . . ? O5 C80 C79 110.7(5) . . ? O5 C80 H80A 109.5 . . ? C79 C80 H80A 109.5 . . ? O5 C80 H80B 109.5 . . ? C79 C80 H80B 109.5 . . ? H80A C80 H80B 108.1 . . ? O9 C81 C82 107.8(5) . . ? O9 C81 H81A 110.1 . . ? C82 C81 H81A 110.1 . . ? O9 C81 H81B 110.1 . . ? C82 C81 H81B 110.1 . . ? H81A C81 H81B 108.5 . . ? O10 C82 C81 111.2(5) . . ? O10 C82 H82A 109.4 . . ? C81 C82 H82A 109.4 . . ? O10 C82 H82B 109.4 . . ? C81 C82 H82B 109.4 . . ? H82A C82 H82B 108.0 . . ? O10 C83 C84 107.1(4) . . ? O10 C83 H83A 110.3 . . ? C84 C83 H83A 110.3 . . ? O10 C83 H83B 110.3 . . ? C84 C83 H83B 110.3 . . ? H83A C83 H83B 108.5 . . ? O11 C84 C83 110.4(4) . . ? O11 C84 H84A 109.6 . . ? C83 C84 H84A 109.6 . . ? O11 C84 H84B 109.6 . . ? C83 C84 H84B 109.6 . . ? H84A C84 H84B 108.1 . . ? O11 C85 C86 106.5(4) . . ? O11 C85 H85A 110.4 . . ? C86 C85 H85A 110.4 . . ? O11 C85 H85B 110.4 . . ? C86 C85 H85B 110.4 . . ? H85A C85 H85B 108.6 . . ? O12 C86 C85 110.7(5) . . ? O12 C86 H86A 109.5 . . ? C85 C86 H86A 109.5 . . ? O12 C86 H86B 109.5 . . ? C85 C86 H86B 109.5 . . ? H86A C86 H86B 108.1 . . ? O12 C87 C88 106.8(4) . . ? O12 C87 H87A 110.4 . . ? C88 C87 H87A 110.4 . . ? O12 C87 H87B 110.4 . . ? C88 C87 H87B 110.4 . . ? H87A C87 H87B 108.6 . . ? O9 C88 C87 111.8(5) . . ? O9 C88 H88A 109.3 . . ? C87 C88 H88A 109.3 . . ? O9 C88 H88B 109.3 . . ? C87 C88 H88B 109.3 . . ? H88A C88 H88B 107.9 . . ? O13 C89 C90 111.1(5) . . ? O13 C89 H89A 109.4 . . ? C90 C89 H89A 109.4 . . ? O13 C89 H89B 109.4 . . ? C90 C89 H89B 109.4 . . ? H89A C89 H89B 108.0 . . ? O14 C90 C89 106.5(5) . . ? O14 C90 H90A 110.4 . . ? C89 C90 H90A 110.4 . . ? O14 C90 H90B 110.4 . . ? C89 C90 H90B 110.4 . . ? H90A C90 H90B 108.6 . . ? O14 C91 C92 112.7(5) . . ? O14 C91 H91A 109.0 . . ? C92 C91 H91A 109.0 . . ? O14 C91 H91B 109.0 . . ? C92 C91 H91B 109.0 . . ? H91A C91 H91B 107.8 . . ? O15 C92 C91 105.7(4) . . ? O15 C92 H92A 110.6 . . ? C91 C92 H92A 110.6 . . ? O15 C92 H92B 110.6 . . ? C91 C92 H92B 110.6 . . ? H92A C92 H92B 108.7 . . ? O15 C93 C94 110.8(5) . . ? O15 C93 H93A 109.5 . . ? C94 C93 H93A 109.5 . . ? O15 C93 H93B 109.5 . . ? C94 C93 H93B 109.5 . . ? H93A C93 H93B 108.1 . . ? O16 C94 C93 107.6(4) . . ? O16 C94 H94A 110.2 . . ? C93 C94 H94A 110.2 . . ? O16 C94 H94B 110.2 . . ? C93 C94 H94B 110.2 . . ? H94A C94 H94B 108.5 . . ? O16 C95 C96 111.3(4) . . ? O16 C95 H95A 109.4 . . ? C96 C95 H95A 109.4 . . ? O16 C95 H95B 109.4 . . ? C96 C95 H95B 109.4 . . ? H95A C95 H95B 108.0 . . ? O13 C96 C95 106.9(4) . . ? O13 C96 H96A 110.3 . . ? C95 C96 H96A 110.3 . . ? O13 C96 H96B 110.3 . . ? C95 C96 H96B 110.3 . . ? H96A C96 H96B 108.6 . . ? C98 C97 O17 122.3(8) . . ? C98 C97 H97A 106.7 . . ? O17 C97 H97A 106.7 . . ? C98 C97 H97B 106.7 . . ? O17 C97 H97B 106.7 . . ? H97A C97 H97B 106.6 . . ? C97 C98 O18 116.6(8) . . ? C97 C98 H98A 108.1 . . ? O18 C98 H98A 108.1 . . ? C97 C98 H98B 108.1 . . ? O18 C98 H98B 108.1 . . ? H98A C98 H98B 107.3 . . ? C100 C99 O18 120.4(7) . . ? C100 C99 H99A 107.2 . . ? O18 C99 H99A 107.2 . . ? C100 C99 H99B 107.2 . . ? O18 C99 H99B 107.2 . . ? H99A C99 H99B 106.9 . . ? C99 C100 O19 116.1(7) . . ? C99 C100 H10A 108.3 . . ? O19 C100 H10A 108.3 . . ? C99 C100 H10B 108.3 . . ? O19 C100 H10B 108.3 . . ? H10A C100 H10B 107.4 . . ? C102 C101 O19 120.5(7) . . ? C102 C101 H10O 107.2 . . ? O19 C101 H10O 107.2 . . ? C102 C101 H10P 107.2 . . ? O19 C101 H10P 107.2 . . ? H10O C101 H10P 106.8 . . ? C101 C102 O20 118.1(8) . . ? C101 C102 H10Q 107.8 . . ? O20 C102 H10Q 107.8 . . ? C101 C102 H10R 107.8 . . ? O20 C102 H10R 107.8 . . ? H10Q C102 H10R 107.1 . . ? C104 C103 O20 123.2(8) . . ? C104 C103 H10C 106.5 . . ? O20 C103 H10C 106.5 . . ? C104 C103 H10D 106.5 . . ? O20 C103 H10D 106.5 . . ? H10C C103 H10D 106.5 . . ? C103 C104 O17 114.1(9) . . ? C103 C104 H10S 108.7 . . ? O17 C104 H10S 108.7 . . ? C103 C104 H10T 108.7 . . ? O17 C104 H10T 108.7 . . ? H10S C104 H10T 107.6 . . ? O21 C105 C106 111.0(6) . . ? O21 C105 H10E 109.4 . . ? C106 C105 H10E 109.4 . . ? O21 C105 H10F 109.4 . . ? C106 C105 H10F 109.4 . . ? H10E C105 H10F 108.0 . . ? O22 C106 C105 106.0(7) . . ? O22 C106 H10G 110.5 . . ? C105 C106 H10G 110.5 . . ? O22 C106 H10H 110.5 . . ? C105 C106 H10H 110.5 . . ? H10G C106 H10H 108.7 . . ? C108 C107 O22 110.9(6) . . ? C108 C107 H10I 109.5 . . ? O22 C107 H10I 109.5 . . ? C108 C107 H10J 109.5 . . ? O22 C107 H10J 109.5 . . ? H10I C107 H10J 108.0 . . ? O23 C108 C107 109.9(8) . . ? O23 C108 H10K 109.7 . . ? C107 C108 H10K 109.7 . . ? O23 C108 H10L 109.7 . . ? C107 C108 H10L 109.7 . . ? H10K C108 H10L 108.2 . . ? C110 C109 O23 111.5(6) . . ? C110 C109 H10M 109.3 . . ? O23 C109 H10M 109.3 . . ? C110 C109 H10N 109.3 . . ? O23 C109 H10N 109.3 . . ? H10M C109 H10N 108.0 . . ? O24 C110 C109 106.5(7) . . ? O24 C110 H11A 110.4 . . ? C109 C110 H11A 110.4 . . ? O24 C110 H11B 110.4 . . ? C109 C110 H11B 110.4 . . ? H11A C110 H11B 108.6 . . ? O24 C111 C112 112.8(6) . . ? O24 C111 H11C 109.0 . . ? C112 C111 H11C 109.0 . . ? O24 C111 H11D 109.0 . . ? C112 C111 H11D 109.0 . . ? H11C C111 H11D 107.8 . . ? O21 C112 C111 104.9(6) . . ? O21 C112 H11E 110.8 . . ? C111 C112 H11E 110.8 . . ? O21 C112 H11F 110.8 . . ? C111 C112 H11F 110.8 . . ? H11E C112 H11F 108.8 . . ? O25 C113 C114 110.7(7) . . ? O25 C113 H11G 109.5 . . ? C114 C113 H11G 109.5 . . ? O25 C113 H11H 109.5 . . ? C114 C113 H11H 109.5 . . ? H11G C113 H11H 108.1 . . ? O26 C114 C113 113.0(6) . . ? O26 C114 H11I 109.0 . . ? C113 C114 H11I 109.0 . . ? O26 C114 H11J 109.0 . . ? C113 C114 H11J 109.0 . . ? H11I C114 H11J 107.8 . . ? O26 C115 C116 108.9(6) . . ? O26 C115 H11K 109.9 . . ? C116 C115 H11K 109.9 . . ? O26 C115 H11L 109.9 . . ? C116 C115 H11L 109.9 . . ? H11K C115 H11L 108.3 . . ? O27 C116 C115 113.3(6) . . ? O27 C116 H11M 108.9 . . ? C115 C116 H11M 108.9 . . ? O27 C116 H11N 108.9 . . ? C115 C116 H11N 108.9 . . ? H11M C116 H11N 107.7 . . ? O27 C117 C118 107.3(6) . . ? O27 C117 H11O 110.2 . . ? C118 C117 H11O 110.2 . . ? O27 C117 H11P 110.2 . . ? C118 C117 H11P 110.2 . . ? H11O C117 H11P 108.5 . . ? O28 C118 C117 110.8(7) . . ? O28 C118 H11Q 109.5 . . ? C117 C118 H11Q 109.5 . . ? O28 C118 H11R 109.5 . . ? C117 C118 H11R 109.5 . . ? H11Q C118 H11R 108.1 . . ? O28 C119 C120 110.7(7) . . ? O28 C119 H11S 109.5 . . ? C120 C119 H11S 109.5 . . ? O28 C119 H11T 109.5 . . ? C120 C119 H11T 109.5 . . ? H11S C119 H11T 108.1 . . ? O25 C120 C119 111.7(6) . . ? O25 C120 H12A 109.3 . . ? C119 C120 H12A 109.3 . . ? O25 C120 H12B 109.3 . . ? C119 C120 H12B 109.3 . . ? H12A C120 H12B 107.9 . . ? O29 C121 C122 105.6(8) . . ? O29 C121 H12O 110.6 . . ? C122 C121 H12O 110.6 . . ? O29 C121 H12P 110.6 . . ? C122 C121 H12P 110.6 . . ? H12O C121 H12P 108.8 . . ? C121 C122 O30 115.5(6) . . ? C121 C122 H12C 108.4 . . ? O30 C122 H12C 108.4 . . ? C121 C122 H12D 108.4 . . ? O30 C122 H12D 108.4 . . ? H12C C122 H12D 107.5 . . ? O30 C123 C124 104.1(8) . . ? O30 C123 H12E 110.9 . . ? C124 C123 H12E 110.9 . . ? O30 C123 H12F 110.9 . . ? C124 C123 H12F 110.9 . . ? H12E C123 H12F 108.9 . . ? O31 C124 C123 116.2(7) . . ? O31 C124 H12G 108.2 . . ? C123 C124 H12G 108.2 . . ? O31 C124 H12H 108.2 . . ? C123 C124 H12H 108.2 . . ? H12G C124 H12H 107.4 . . ? O31 C125 C126 110.8(8) . . ? O31 C125 H12I 109.5 . . ? C126 C125 H12I 109.5 . . ? O31 C125 H12J 109.5 . . ? C126 C125 H12J 109.5 . . ? H12I C125 H12J 108.1 . . ? C125 C126 O32 112.0(6) . . ? C125 C126 H12K 109.2 . . ? O32 C126 H12K 109.2 . . ? C125 C126 H12L 109.2 . . ? O32 C126 H12L 109.2 . . ? H12K C126 H12L 107.9 . . ? O32 C127 C128 108.5(8) . . ? O32 C127 H12Q 110.0 . . ? C128 C127 H12Q 110.0 . . ? O32 C127 H12R 110.0 . . ? C128 C127 H12R 110.0 . . ? H12Q C127 H12R 108.4 . . ? C127 C128 O29 113.2(8) . . ? C127 C128 H12M 108.9 . . ? O29 C128 H12M 108.9 . . ? C127 C128 H12N 108.9 . . ? O29 C128 H12N 108.9 . . ? H12M C128 H12N 107.7 . . ? O33 C129 C130 113.4(11) . . ? O33 C129 H12S 108.9 . . ? C130 C129 H12S 108.9 . . ? O33 C129 H12T 108.9 . . ? C130 C129 H12T 108.9 . . ? H12S C129 H12T 107.7 . . ? C131 C130 C129 100.7(14) . . ? C131 C130 H13A 111.6 . . ? C129 C130 H13A 111.6 . . ? C131 C130 H13B 111.6 . . ? C129 C130 H13B 111.6 . . ? H13A C130 H13B 109.4 . . ? C130 C131 C132 113.0(12) . . ? C130 C131 H13C 109.0 . . ? C132 C131 H13C 109.0 . . ? C130 C131 H13D 109.0 . . ? C132 C131 H13D 109.0 . . ? H13C C131 H13D 107.8 . . ? O33 C132 C131 104.5(9) . . ? O33 C132 H13E 110.9 . . ? C131 C132 H13E 110.9 . . ? O33 C132 H13F 110.9 . . ? C131 C132 H13F 110.9 . . ? H13E C132 H13F 108.9 . . ? C138 C133 H33D 109.5 . . ? C138 C133 H33E 109.5 . . ? H33D C133 H33E 109.5 . . ? C138 C133 H33F 109.5 . . ? H33D C133 H33F 109.5 . . ? H33E C133 H33F 109.5 . . ? C139 C133 H33H 109.5 . . ? C139 C133 H33I 109.5 . . ? H33H C133 H33I 109.5 . . ? C139 C133 H33G 109.5 . . ? H33H C133 H33G 109.5 . . ? H33I C133 H33G 109.5 . . ? C135 C138 C133 101.6(12) . . ? C135 C138 H38D 111.5 . . ? C133 C138 H38D 111.5 . . ? C135 C138 H38E 111.5 . . ? C133 C138 H38E 111.5 . . ? H38D C138 H38E 109.3 . . ? C134 C139 C133 115.8(12) . . ? C134 C139 H39D 108.3 . . ? C133 C139 H39D 108.3 . . ? C134 C139 H39E 108.3 . . ? C133 C139 H39E 108.3 . . ? H39D C139 H39E 107.4 . . ? C138 C135 C136 99.8(12) . . ? C138 C135 H35D 111.8 . . ? C136 C135 H35D 111.8 . . ? C138 C135 H35E 111.8 . . ? C136 C135 H35E 111.8 . . ? H35D C135 H35E 109.5 . . ? C136 C134 C139 113.4(12) . . ? C136 C134 H34D 108.9 . . ? C139 C134 H34D 108.9 . . ? C136 C134 H34E 108.9 . . ? C139 C134 H34E 108.9 . . ? H34D C134 H34E 107.7 . . ? C134 C136 C137 118.3(11) . . ? C137 C136 C135 92.6(9) . . ? C137 C136 H36D 113.2 . . ? C135 C136 H36D 113.2 . . ? C137 C136 H36E 113.2 . . ? C135 C136 H36E 113.2 . . ? H36D C136 H36E 110.5 . . ? C134 C136 H38F 107.7 . . ? C137 C136 H38F 107.7 . . ? C134 C136 H38G 107.7 . . ? C137 C136 H38G 107.7 . . ? H38F C136 H38G 107.1 . . ? C136 C137 H37D 109.5 . . ? C136 C137 H37E 109.5 . . ? H37D C137 H37E 109.5 . . ? C136 C137 H37F 109.5 . . ? H37D C137 H37F 109.5 . . ? H37E C137 H37F 109.5 . . ? C141 C140 H14A 109.5 . . ? C141 C140 H14B 109.5 . . ? H14A C140 H14B 109.5 . . ? C141 C140 H14C 109.5 . . ? H14A C140 H14C 109.5 . . ? H14B C140 H14C 109.5 . . ? C140 C141 C142 79.7(8) . . ? C140 C141 H14D 115.3 . . ? C142 C141 H14D 115.3 . . ? C140 C141 H14E 115.3 . . ? C142 C141 H14E 115.3 . . ? H14D C141 H14E 112.3 . . ? C143 C142 C141 82.2(12) . . ? C143 C142 H14F 114.9 . . ? C141 C142 H14F 114.9 . . ? C143 C142 H14G 114.9 . . ? C141 C142 H14G 114.9 . . ? H14F C142 H14G 112.0 . . ? C142 C143 C144 125.9(15) . . ? C142 C143 H14H 105.8 . . ? C144 C143 H14H 105.8 . . ? C142 C143 H14I 105.8 . . ? C144 C143 H14I 105.8 . . ? H14H C143 H14I 106.2 . . ? C143 C144 H14J 109.5 . . ? C143 C144 H14K 109.5 . . ? H14J C144 H14K 109.5 . . ? C143 C144 H14L 109.5 . . ? H14J C144 H14L 109.5 . . ? H14K C144 H14L 109.5 . . ? O8 Li1 O5 73.9(3) . . ? O8 Li1 O4 150.1(5) . . ? O5 Li1 O4 83.6(3) . . ? O8 Li1 O3 135.6(4) . . ? O5 Li1 O3 148.1(5) . . ? O4 Li1 O3 71.9(3) . . ? O8 Li1 O1 84.9(4) . . ? O5 Li1 O1 80.2(3) . . ? O4 Li1 O1 71.9(3) . . ? O3 Li1 O1 109.9(4) . . ? O8 Li1 O7 71.6(3) . . ? O5 Li1 O7 110.5(4) . . ? O4 Li1 O7 136.1(5) . . ? O3 Li1 O7 76.7(3) . . ? O1 Li1 O7 149.4(5) . . ? O8 Li1 O2 76.3(3) . . ? O5 Li1 O2 139.2(5) . . ? O4 Li1 O2 111.5(4) . . ? O3 Li1 O2 70.7(3) . . ? O1 Li1 O2 70.0(3) . . ? O7 Li1 O2 85.2(3) . . ? O8 Li1 O6 112.1(4) . . ? O5 Li1 O6 70.9(3) . . ? O4 Li1 O6 77.4(3) . . ? O3 Li1 O6 83.8(3) . . ? O1 Li1 O6 139.7(4) . . ? O7 Li1 O6 69.4(3) . . ? O2 Li1 O6 147.7(4) . . ? O11 Li2 O12 73.4(3) . . ? O11 Li2 O16 147.9(5) . . ? O12 Li2 O16 82.0(3) . . ? O11 Li2 O15 83.3(4) . . ? O12 Li2 O15 79.3(3) . . ? O16 Li2 O15 71.9(3) . . ? O11 Li2 O14 78.7(3) . . ? O12 Li2 O14 141.3(5) . . ? O16 Li2 O14 110.8(4) . . ? O15 Li2 O14 71.2(3) . . ? O11 Li2 O13 138.5(4) . . ? O12 Li2 O13 145.7(5) . . ? O16 Li2 O13 71.3(3) . . ? O15 Li2 O13 111.0(4) . . ? O14 Li2 O13 70.5(3) . . ? O11 Li2 O10 71.2(3) . . ? O12 Li2 O10 111.7(4) . . ? O16 Li2 O10 138.8(5) . . ? O15 Li2 O10 146.9(5) . . ? O14 Li2 O10 83.1(3) . . ? O13 Li2 O10 78.1(3) . . ? O11 Li2 O9 111.6(4) . . ? O12 Li2 O9 72.0(3) . . ? O16 Li2 O9 78.9(3) . . ? O15 Li2 O9 141.4(4) . . ? O14 Li2 O9 144.8(5) . . ? O13 Li2 O9 81.9(3) . . ? O10 Li2 O9 69.9(3) . . ? O23 Li3 O24 71.8(3) . . ? O23 Li3 O17 149.4(5) . . ? O24 Li3 O17 137.3(5) . . ? O23 Li3 O22 72.1(3) . . ? O24 Li3 O22 112.1(4) . . ? O17 Li3 O22 84.8(4) . . ? O23 Li3 O21 111.4(4) . . ? O24 Li3 O21 71.5(3) . . ? O17 Li3 O21 78.3(4) . . ? O22 Li3 O21 71.3(3) . . ? O23 Li3 O19 78.4(4) . . ? O24 Li3 O19 85.5(4) . . ? O17 Li3 O19 108.4(4) . . ? O22 Li3 O19 137.8(5) . . ? O21 Li3 O19 149.5(5) . . ? O23 Li3 O18 137.2(5) . . ? O24 Li3 O18 77.5(3) . . ? O17 Li3 O18 70.5(3) . . ? O22 Li3 O18 149.0(5) . . ? O21 Li3 O18 85.3(4) . . ? O19 Li3 O18 70.0(3) . . ? O23 Li3 O20 84.6(4) . . ? O24 Li3 O20 149.5(5) . . ? O17 Li3 O20 70.6(3) . . ? O22 Li3 O20 77.1(3) . . ? O21 Li3 O20 137.1(5) . . ? O19 Li3 O20 70.6(3) . . ? O18 Li3 O20 110.1(4) . . ? O30 Li4 O26 140.9(5) . . ? O30 Li4 O28 84.2(4) . . ? O26 Li4 O28 112.2(4) . . ? O30 Li4 O32 104.6(4) . . ? O26 Li4 O32 87.2(4) . . ? O28 Li4 O32 137.5(5) . . ? O30 Li4 O27 144.6(5) . . ? O26 Li4 O27 73.7(3) . . ? O28 Li4 O27 71.3(3) . . ? O32 Li4 O27 79.4(4) . . ? O30 Li4 O25 80.4(4) . . ? O26 Li4 O25 72.3(3) . . ? O28 Li4 O25 72.0(3) . . ? O32 Li4 O25 150.0(5) . . ? O27 Li4 O25 113.9(4) . . ? O30 Li4 O29 71.3(3) . . ? O26 Li4 O29 78.2(4) . . ? O28 Li4 O29 147.9(5) . . ? O32 Li4 O29 70.7(3) . . ? O27 Li4 O29 139.5(5) . . ? O25 Li4 O29 83.5(4) . . ? O30 Li4 O31 68.7(3) . . ? O26 Li4 O31 147.6(5) . . ? O28 Li4 O31 77.2(4) . . ? O32 Li4 O31 68.2(3) . . ? O27 Li4 O31 81.0(4) . . ? O25 Li4 O31 138.1(5) . . ? O29 Li4 O31 110.9(4) . . ? 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 C2 C3 -55.0(6) . . . . ? C1 C2 C3 C4 175.0(6) . . . . ? Ni1 C2 C3 C4 122.2(6) . . . . ? C1 C2 C3 Ni1 52.7(6) . . . . ? C2 C3 C4 C5 -123.7(6) . . . . ? Ni1 C3 C4 C5 -38.0(10) . . . . ? C3 C4 C5 C6 64.7(8) . . . . ? C4 C5 C6 C7 -75.2(8) . . . . ? C5 C6 C7 C8 -8.1(10) . . . . ? C6 C7 C8 Ni1 90.5(7) . . . . ? C14 C9 C10 C11 0.1(8) . . . . ? Ni1 C9 C10 C11 -177.4(4) . . . . ? C14 C9 C10 C15 -179.1(5) . . . . ? Ni1 C9 C10 C15 3.3(7) . . . . ? C9 C10 C11 C12 0.3(8) . . . . ? C15 C10 C11 C12 179.6(5) . . . . ? C10 C11 C12 C13 -1.2(8) . . . . ? C11 C12 C13 C14 1.5(8) . . . . ? C12 C13 C14 C9 -1.1(8) . . . . ? C12 C13 C14 C16 -179.1(5) . . . . ? C10 C9 C14 C13 0.3(7) . . . . ? Ni1 C9 C14 C13 177.8(4) . . . . ? C10 C9 C14 C16 178.3(5) . . . . ? Ni1 C9 C14 C16 -4.2(7) . . . . ? Ni2 C17 C18 C19 -55.7(5) . . . . ? C17 C18 C19 C20 174.6(5) . . . . ? Ni2 C18 C19 C20 121.6(5) . . . . ? C17 C18 C19 Ni2 53.0(5) . . . . ? C18 C19 C20 C21 -122.4(6) . . . . ? Ni2 C19 C20 C21 -38.6(8) . . . . ? C19 C20 C21 C22 67.2(7) . . . . ? C20 C21 C22 C23 -79.3(7) . . . . ? C21 C22 C23 C24 -4.7(10) . . . . ? C22 C23 C24 Ni2 88.1(7) . . . . ? C30 C25 C26 C27 1.0(7) . . . . ? Ni2 C25 C26 C27 -178.5(4) . . . . ? C30 C25 C26 C31 179.7(5) . . . . ? Ni2 C25 C26 C31 0.3(7) . . . . ? C25 C26 C27 C28 0.8(8) . . . . ? C31 C26 C27 C28 -177.9(5) . . . . ? C26 C27 C28 C29 -1.3(7) . . . . ? C27 C28 C29 C30 0.0(8) . . . . ? C28 C29 C30 C25 1.9(8) . . . . ? C28 C29 C30 C32 179.6(5) . . . . ? C26 C25 C30 C29 -2.3(7) . . . . ? Ni2 C25 C30 C29 177.1(4) . . . . ? C26 C25 C30 C32 -180.0(5) . . . . ? Ni2 C25 C30 C32 -0.5(7) . . . . ? Ni3 C33 C34 C35 55.9(5) . . . . ? C33 C34 C35 C36 -175.0(5) . . . . ? Ni3 C34 C35 C36 -121.2(5) . . . . ? C33 C34 C35 Ni3 -53.8(5) . . . . ? C34 C35 C36 C37 121.2(7) . . . . ? Ni3 C35 C36 C37 39.2(9) . . . . ? C35 C36 C37 C38 -65.4(9) . . . . ? C36 C37 C38 C39 78.4(8) . . . . ? C37 C38 C39 C40 2.0(10) . . . . ? C38 C39 C40 Ni3 -85.7(7) . . . . ? C34 Ni3 C41 C42 107.3(5) . . . . ? C40 Ni3 C41 C42 -83.2(5) . . . . ? C33 Ni3 C41 C42 89.0(5) . . . . ? C35 Ni3 C41 C42 53.7(13) . . . . ? C34 Ni3 C41 C46 -69.6(6) . . . . ? C40 Ni3 C41 C46 100.0(5) . . . . ? C33 Ni3 C41 C46 -87.8(5) . . . . ? C35 Ni3 C41 C46 -123.1(11) . . . . ? C46 C41 C42 C43 1.0(7) . . . . ? Ni3 C41 C42 C43 -176.1(4) . . . . ? C46 C41 C42 C47 -178.9(5) . . . . ? Ni3 C41 C42 C47 4.1(7) . . . . ? C41 C42 C43 C44 0.4(8) . . . . ? C47 C42 C43 C44 -179.8(5) . . . . ? C42 C43 C44 C45 -1.9(8) . . . . ? C43 C44 C45 C46 2.0(8) . . . . ? C44 C45 C46 C41 -0.6(8) . . . . ? C44 C45 C46 C48 -179.4(5) . . . . ? C42 C41 C46 C45 -0.8(7) . . . . ? Ni3 C41 C46 C45 176.2(4) . . . . ? C42 C41 C46 C48 177.9(5) . . . . ? Ni3 C41 C46 C48 -5.0(7) . . . . ? Ni4 C49 C50 C51 55.1(8) . . . . ? C49 C50 C51 C52 -178.8(7) . . . . ? Ni4 C50 C51 C52 -126.2(8) . . . . ? C49 C50 C51 Ni4 -52.6(7) . . . . ? C50 C51 C52 C53 121.6(8) . . . . ? Ni4 C51 C52 C53 30.3(12) . . . . ? C51 C52 C53 C54 -59.6(9) . . . . ? C52 C53 C54 C55 75.2(9) . . . . ? C53 C54 C55 C56 7.9(12) . . . . ? C54 C55 C56 Ni4 -92.3(8) . . . . ? C62 C57 C58 C59 -0.3(7) . . . . ? Ni4 C57 C58 C59 -178.9(4) . . . . ? C62 C57 C58 C63 -179.3(5) . . . . ? Ni4 C57 C58 C63 2.1(7) . . . . ? C57 C58 C59 C60 1.2(8) . . . . ? C63 C58 C59 C60 -179.8(5) . . . . ? C58 C59 C60 C61 -2.1(8) . . . . ? C59 C60 C61 C62 2.2(8) . . . . ? C60 C61 C62 C57 -1.4(8) . . . . ? C60 C61 C62 C64 -179.6(5) . . . . ? C58 C57 C62 C61 0.4(8) . . . . ? Ni4 C57 C62 C61 179.0(4) . . . . ? C58 C57 C62 C64 178.6(5) . . . . ? Ni4 C57 C62 C64 -2.7(7) . . . . ? C72 O1 C65 C66 -168.5(5) . . . . ? Li1 O1 C65 C66 -40.0(7) . . . . ? C67 O2 C66 C65 80.0(6) . . . . ? Li1 O2 C66 C65 -47.8(6) . . . . ? O1 C65 C66 O2 58.9(6) . . . . ? C66 O2 C67 C68 -162.8(5) . . . . ? Li1 O2 C67 C68 -37.4(6) . . . . ? C69 O3 C68 C67 82.4(6) . . . . ? Li1 O3 C68 C67 -49.6(6) . . . . ? O2 C67 C68 O3 58.4(6) . . . . ? C68 O3 C69 C70 -166.7(5) . . . . ? Li1 O3 C69 C70 -36.7(6) . . . . ? C71 O4 C70 C69 84.0(5) . . . . ? Li1 O4 C70 C69 -48.0(5) . . . . ? O3 C69 C70 O4 56.0(6) . . . . ? C70 O4 C71 C72 -164.5(5) . . . . ? Li1 O4 C71 C72 -34.9(6) . . . . ? C65 O1 C72 C71 83.9(6) . . . . ? Li1 O1 C72 C71 -47.7(6) . . . . ? O4 C71 C72 O1 55.1(6) . . . . ? C80 O5 C73 C74 -166.1(4) . . . . ? Li1 O5 C73 C74 -37.1(6) . . . . ? C75 O6 C74 C73 79.7(6) . . . . ? Li1 O6 C74 C73 -45.7(5) . . . . ? O5 C73 C74 O6 55.8(6) . . . . ? C74 O6 C75 C76 -163.3(5) . . . . ? Li1 O6 C75 C76 -40.8(6) . . . . ? C77 O7 C76 C75 82.6(6) . . . . ? Li1 O7 C76 C75 -46.2(6) . . . . ? O6 C75 C76 O7 58.7(6) . . . . ? C76 O7 C77 C78 -166.1(4) . . . . ? Li1 O7 C77 C78 -37.3(5) . . . . ? C79 O8 C78 C77 82.3(5) . . . . ? Li1 O8 C78 C77 -49.4(5) . . . . ? O7 C77 C78 O8 57.2(5) . . . . ? C78 O8 C79 C80 -167.0(5) . . . . ? Li1 O8 C79 C80 -36.0(6) . . . . ? C73 O5 C80 C79 84.1(5) . . . . ? Li1 O5 C80 C79 -50.0(6) . . . . ? O8 C79 C80 O5 57.5(6) . . . . ? C88 O9 C81 C82 164.8(5) . . . . ? Li2 O9 C81 C82 40.6(6) . . . . ? C83 O10 C82 C81 -81.1(6) . . . . ? Li2 O10 C82 C81 47.0(6) . . . . ? O9 C81 C82 O10 -58.7(6) . . . . ? C82 O10 C83 C84 165.0(4) . . . . ? Li2 O10 C83 C84 37.9(5) . . . . ? C85 O11 C84 C83 -83.3(5) . . . . ? Li2 O11 C84 C83 48.5(5) . . . . ? O10 C83 C84 O11 -57.3(5) . . . . ? C84 O11 C85 C86 167.6(5) . . . . ? Li2 O11 C85 C86 36.6(6) . . . . ? C87 O12 C86 C85 -80.6(6) . . . . ? Li2 O12 C86 C85 48.9(6) . . . . ? O11 C85 C86 O12 -57.1(6) . . . . ? C86 O12 C87 C88 165.8(5) . . . . ? Li2 O12 C87 C88 39.8(6) . . . . ? C81 O9 C88 C87 -80.4(6) . . . . ? Li2 O9 C88 C87 47.3(6) . . . . ? O12 C87 C88 O9 -59.1(6) . . . . ? C96 O13 C89 C90 -81.8(6) . . . . ? Li2 O13 C89 C90 47.4(6) . . . . ? C91 O14 C90 C89 164.7(5) . . . . ? Li2 O14 C90 C89 37.7(6) . . . . ? O13 C89 C90 O14 -56.6(6) . . . . ? C90 O14 C91 C92 -82.9(6) . . . . ? Li2 O14 C91 C92 47.3(6) . . . . ? C93 O15 C92 C91 165.3(5) . . . . ? Li2 O15 C92 C91 38.5(6) . . . . ? O14 C91 C92 O15 -57.8(6) . . . . ? C92 O15 C93 C94 -81.5(6) . . . . ? Li2 O15 C93 C94 48.0(5) . . . . ? C95 O16 C94 C93 165.7(4) . . . . ? Li2 O16 C94 C93 36.1(6) . . . . ? O15 C93 C94 O16 -55.8(6) . . . . ? C94 O16 C95 C96 -83.5(5) . . . . ? Li2 O16 C95 C96 48.0(5) . . . . ? C89 O13 C96 C95 165.7(5) . . . . ? Li2 O13 C96 C95 37.9(6) . . . . ? O16 C95 C96 O13 -57.5(6) . . . . ? C104 O17 C97 C98 -104.5(12) . . . . ? Li3 O17 C97 C98 31.0(14) . . . . ? O17 C97 C98 O18 -30.8(16) . . . . ? C99 O18 C98 C97 142.8(10) . . . . ? Li3 O18 C98 C97 13.3(11) . . . . ? C98 O18 C99 C100 -101.9(10) . . . . ? Li3 O18 C99 C100 28.5(11) . . . . ? O18 C99 C100 O19 -33.1(14) . . . . ? C101 O19 C100 C99 148.0(9) . . . . ? Li3 O19 C100 C99 19.3(12) . . . . ? C100 O19 C101 C102 -105.2(11) . . . . ? Li3 O19 C101 C102 25.3(12) . . . . ? O19 C101 C102 O20 -29.5(18) . . . . ? C103 O20 C102 C101 141.9(12) . . . . ? Li3 O20 C102 C101 17.1(16) . . . . ? C102 O20 C103 C104 -98.3(13) . . . . ? Li3 O20 C103 C104 29.1(13) . . . . ? O20 C103 C104 O17 -31.7(16) . . . . ? C97 O17 C104 C103 148.3(10) . . . . ? Li3 O17 C104 C103 15.8(13) . . . . ? C112 O21 C105 C106 -82.8(8) . . . . ? Li3 O21 C105 C106 46.7(8) . . . . ? C107 O22 C106 C105 163.1(6) . . . . ? Li3 O22 C106 C105 40.9(9) . . . . ? O21 C105 C106 O22 -58.4(9) . . . . ? C106 O22 C107 C108 -82.5(8) . . . . ? Li3 O22 C107 C108 45.3(8) . . . . ? C109 O23 C108 C107 166.1(7) . . . . ? Li3 O23 C108 C107 38.8(10) . . . . ? O22 C107 C108 O23 -56.6(9) . . . . ? C108 O23 C109 C110 -83.3(9) . . . . ? Li3 O23 C109 C110 48.2(8) . . . . ? C111 O24 C110 C109 164.0(6) . . . . ? Li3 O24 C110 C109 38.5(8) . . . . ? O23 C109 C110 O24 -57.8(8) . . . . ? C110 O24 C111 C112 -82.8(8) . . . . ? Li3 O24 C111 C112 46.6(7) . . . . ? C105 O21 C112 C111 165.0(6) . . . . ? Li3 O21 C112 C111 39.8(8) . . . . ? O24 C111 C112 O21 -57.3(8) . . . . ? C120 O25 C113 C114 -158.7(6) . . . . ? Li4 O25 C113 C114 -33.7(7) . . . . ? C115 O26 C114 C113 82.4(8) . . . . ? Li4 O26 C114 C113 -45.4(7) . . . . ? O25 C113 C114 O26 54.2(8) . . . . ? C114 O26 C115 C116 -165.4(6) . . . . ? Li4 O26 C115 C116 -39.0(8) . . . . ? C117 O27 C116 C115 86.1(8) . . . . ? Li4 O27 C116 C115 -44.0(8) . . . . ? O26 C115 C116 O27 57.2(9) . . . . ? C116 O27 C117 C118 -159.3(6) . . . . ? Li4 O27 C117 C118 -33.7(8) . . . . ? C119 O28 C118 C117 84.3(8) . . . . ? Li4 O28 C118 C117 -47.5(7) . . . . ? O27 C117 C118 O28 53.8(8) . . . . ? C118 O28 C119 C120 -169.8(6) . . . . ? Li4 O28 C119 C120 -39.7(8) . . . . ? C113 O25 C120 C119 85.8(7) . . . . ? Li4 O25 C120 C119 -41.1(7) . . . . ? O28 C119 C120 O25 55.5(8) . . . . ? C128 O29 C121 C122 -151.4(8) . . . . ? Li4 O29 C121 C122 -29.7(9) . . . . ? O29 C121 C122 O30 55.6(10) . . . . ? C123 O30 C122 C121 81.3(9) . . . . ? Li4 O30 C122 C121 -52.7(8) . . . . ? C122 O30 C123 C124 -170.7(7) . . . . ? Li4 O30 C123 C124 -45.4(10) . . . . ? C125 O31 C124 C123 76.9(11) . . . . ? Li4 O31 C124 C123 -44.7(9) . . . . ? O30 C123 C124 O31 61.1(11) . . . . ? C124 O31 C125 C126 -148.5(8) . . . . ? Li4 O31 C125 C126 -32.7(9) . . . . ? O31 C125 C126 O32 55.6(11) . . . . ? C127 O32 C126 C125 86.6(10) . . . . ? Li4 O32 C126 C125 -50.2(9) . . . . ? C126 O32 C127 C128 -174.3(7) . . . . ? Li4 O32 C127 C128 -39.9(10) . . . . ? O32 C127 C128 O29 59.3(10) . . . . ? C121 O29 C128 C127 82.0(10) . . . . ? Li4 O29 C128 C127 -46.6(9) . . . . ? C132 O33 C129 C130 -10.2(15) . . . . ? O33 C129 C130 C131 -0.4(19) . . . . ? C129 C130 C131 C132 9.3(19) . . . . ? C129 O33 C132 C131 14.1(11) . . . . ? C130 C131 C132 O33 -16.4(18) . . . . ? C133 C138 C135 C136 -176.4(10) . . . . ? C133 C139 C134 C136 -172.7(13) . . . . ? C139 C134 C136 C137 -84.3(18) . . . . ? C138 C135 C136 C137 178.4(12) . . . . ? C140 C141 C142 C143 175.0(13) . . . . ? C141 C142 C143 C144 147.9(15) . . . . ? #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. _shelx_res_file ; shelxl.res created by SHELXL-2014/7 TITL {[Ni(C8H12)Xylyl]Li(12-crown-4)}4(C5H12)2THF CELL 1.54187 11.46636 24.26975 28.37649 67.455 88.576 85.754 ZERR 2 0.00021 0.00044 0.00051 0.001 0.001 0.001 LATT 1 SFAC NI C O LI H UNIT 8 284 66 8 488 OMIT 1 0 1 OMIT 0 1 2 OMIT 1 1 0 L.S. 30 FMAP 2 PLAN -10 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP -150.0 ACTA SIZE 0.150 0.300 0.100 DFIX 1.5500 0.0200 C140 C141 DFIX 1.5500 0.0200 C141 C142 DFIX 1.5500 0.0200 C142 C143 DFIX 1.5500 0.0200 C143 C144 DELU 0.0100 0.0100 C140 C141 DELU 0.0100 0.0100 C141 C142 DELU 0.0100 0.0100 C142 C143 DELU 0.0100 0.0100 C143 C144 EADP C140 C141 EADP C141 C142 EADP C142 C143 EADP C143 C144 DFIX 2.2000 0.0200 C140 C142 DFIX 1.5500 0.0200 C133 C138 DFIX 1.5500 0.0200 C138 C135 DFIX 1.5500 0.0200 C135 C136 DFIX 1.5500 0.0200 C136 C137 DFIX 1.5500 0.0200 C133 C139 DFIX 1.5500 0.0200 C139 C134 DANG 2.5654 0.0400 C140 C142 DANG 2.5560 0.0400 C141 C143 DANG 2.4489 0.0400 C142 C144 DANG 2.4447 0.0400 C133 C135 DANG 2.4106 0.0400 C138 C136 DANG 2.4811 0.0400 C135 C137 DANG 2.4696 0.0400 C133 C134 DANG 2.3046 0.0400 C139 C136 DANG 2.2158 0.0400 C134 C137 WGHT 0.194000 FVAR 0.22699 0.50996 NI1 1 0.300570 0.999663 -0.623368 11.00000 0.05318 0.05024 = 0.08827 -0.02324 0.00435 0.00083 NI2 1 0.203195 0.894161 -0.140626 11.00000 0.05078 0.05389 = 0.08054 -0.02641 -0.01099 0.00785 NI3 1 0.680958 0.557302 0.148464 11.00000 0.05152 0.05393 = 0.08243 -0.02524 -0.00386 0.00556 NI4 1 0.823659 0.549688 0.615817 11.00000 0.05939 0.06511 = 0.09085 -0.03837 -0.02408 0.01673 O1 3 0.373808 0.762356 -0.438053 11.00000 0.07789 0.05846 = 0.08784 -0.02914 -0.00206 0.00177 O2 3 0.466529 0.738470 -0.342935 11.00000 0.07938 0.04722 = 0.08815 -0.01561 -0.00858 0.00543 O3 3 0.268893 0.678968 -0.300948 11.00000 0.06996 0.05243 = 0.07949 -0.02544 -0.01488 -0.00451 O4 3 0.177969 0.703527 -0.395664 11.00000 0.07605 0.04631 = 0.05914 -0.01749 0.00258 0.00403 O5 3 0.161373 0.840426 -0.436625 11.00000 0.06424 0.04958 = 0.06253 -0.01304 -0.00529 0.00237 O6 3 0.055753 0.779411 -0.344200 11.00000 0.06748 0.05559 = 0.06956 -0.02575 -0.00533 0.00172 O7 3 0.249849 0.798626 -0.296417 11.00000 0.06950 0.04917 = 0.07809 -0.01879 0.00234 -0.01055 O8 3 0.350775 0.857913 -0.389077 11.00000 0.06577 0.04544 = 0.06033 -0.01543 -0.00642 0.00596 O9 3 -0.040131 0.667879 -0.188707 11.00000 0.07020 0.05935 = 0.08055 -0.03436 -0.00342 0.00125 O10 3 -0.241820 0.646724 -0.229235 11.00000 0.07041 0.04757 = 0.07754 -0.01830 0.00051 -0.00713 O11 3 -0.320432 0.584738 -0.132466 11.00000 0.07165 0.05205 = 0.06209 -0.01992 -0.00900 0.00659 O12 3 -0.121831 0.604699 -0.091232 11.00000 0.07835 0.05205 = 0.07939 -0.02262 -0.00632 0.00425 O13 3 -0.244631 0.769436 -0.224416 11.00000 0.06629 0.05678 = 0.08134 -0.03271 -0.01449 0.00218 O14 3 -0.434600 0.707108 -0.177840 11.00000 0.06463 0.04989 = 0.08068 -0.02052 0.00417 0.00395 O15 3 -0.333665 0.678495 -0.083697 11.00000 0.06122 0.05869 = 0.08028 -0.03000 -0.00188 0.00048 O16 3 -0.143919 0.740617 -0.129975 11.00000 0.06498 0.04788 = 0.06555 -0.02088 -0.00077 0.00308 O17 3 0.148370 0.810991 0.069326 11.00000 0.07217 0.05701 = 0.10719 -0.03297 -0.02276 0.01154 O18 3 0.384732 0.796759 0.087079 11.00000 0.07087 0.05355 = 0.08704 -0.02470 -0.01741 0.00693 O19 3 0.339447 0.749795 0.190071 11.00000 0.06193 0.06159 = 0.08988 -0.02769 -0.00117 0.00436 O20 3 0.100119 0.764594 0.171998 11.00000 0.07099 0.06021 = 0.10738 -0.02951 -0.01478 0.00238 O21 3 0.244778 0.925859 0.056425 11.00000 0.10321 0.06003 = 0.09827 -0.02843 -0.00401 -0.00555 O22 3 0.066133 0.897112 0.125791 11.00000 0.07480 0.06550 = 0.16075 -0.04720 -0.02546 0.01283 O23 3 0.228439 0.857414 0.202627 11.00000 0.10869 0.07353 = 0.10755 -0.03740 -0.00159 -0.00388 O24 3 0.405086 0.885785 0.134080 11.00000 0.07513 0.06661 = 0.12924 -0.04872 -0.02530 0.00934 O25 3 0.646735 0.720907 0.289392 11.00000 0.09042 0.08213 = 0.09100 -0.02773 -0.00353 0.00779 O26 3 0.876373 0.690245 0.323223 11.00000 0.09892 0.06104 = 0.11022 -0.02968 -0.01569 0.00480 O27 3 0.804583 0.643111 0.424034 11.00000 0.12848 0.06803 = 0.08893 -0.02550 -0.01349 -0.00837 O28 3 0.581054 0.673455 0.391050 11.00000 0.11484 0.07806 = 0.08671 -0.02695 -0.00059 -0.01927 O29 3 0.812038 0.820680 0.294254 11.00000 0.16273 0.06819 = 0.09240 -0.03091 -0.00876 -0.00288 O30 3 0.595300 0.809767 0.339640 11.00000 0.10870 0.08029 = 0.16460 -0.06093 -0.04376 0.02057 O31 3 0.670161 0.755702 0.440475 11.00000 0.13954 0.07587 = 0.11267 -0.02603 -0.01336 -0.02058 O32 3 0.887408 0.764661 0.393684 11.00000 0.09765 0.06759 = 0.14019 -0.04456 -0.03454 0.00603 O33 3 0.239272 0.749368 0.324863 11.00000 0.24736 0.17814 = 0.19375 -0.09650 -0.00999 -0.05027 C1 2 0.304081 1.079237 -0.616619 11.00000 0.07130 0.04814 = 0.09110 -0.02222 0.00387 -0.00297 AFIX 23 H1A 5 0.362042 1.082173 -0.592550 11.00000 -1.20000 H1B 5 0.293753 1.115492 -0.648312 11.00000 -1.20000 AFIX 0 C2 2 0.202509 1.049468 -0.595231 11.00000 0.06596 0.07581 = 0.13706 -0.05532 -0.00873 0.00936 AFIX 13 H2 5 0.198818 1.033691 -0.557130 11.00000 -1.20000 AFIX 0 C3 2 0.123441 1.028541 -0.617772 11.00000 0.06206 0.05129 = 0.15032 -0.04275 0.01285 0.00954 AFIX 13 H3 5 0.097597 1.060693 -0.650967 11.00000 -1.20000 AFIX 0 C4 2 0.025145 0.994269 -0.593504 11.00000 0.05568 0.05988 = 0.09868 -0.03315 -0.00472 0.00626 AFIX 23 H4A 5 -0.047706 1.018840 -0.608195 11.00000 -1.20000 H4B 5 0.026428 0.987364 -0.556792 11.00000 -1.20000 AFIX 0 C5 2 0.019654 0.932542 -0.598257 11.00000 0.05585 0.05236 = 0.09171 -0.02554 -0.01137 0.00413 AFIX 23 H5A 5 -0.055435 0.915894 -0.583771 11.00000 -1.20000 H5B 5 0.019638 0.939203 -0.634930 11.00000 -1.20000 AFIX 0 C6 2 0.116742 0.887105 -0.572571 11.00000 0.08218 0.05963 = 0.10218 -0.03356 -0.01385 0.00300 AFIX 43 H6 5 0.102145 0.855026 -0.541336 11.00000 -1.20000 AFIX 0 C7 2 0.229440 0.890973 -0.593815 11.00000 0.08502 0.06209 = 0.09120 -0.02803 -0.01439 0.02643 AFIX 43 H7 5 0.290403 0.864131 -0.573888 11.00000 -1.20000 AFIX 0 C8 2 0.257419 0.930957 -0.641465 11.00000 0.08086 0.06083 = 0.07403 -0.01244 0.00658 0.01995 AFIX 23 H8A 5 0.189775 0.942404 -0.665113 11.00000 -1.20000 H8B 5 0.324162 0.915134 -0.656469 11.00000 -1.20000 AFIX 0 C9 2 0.464536 0.991021 -0.635154 11.00000 0.05671 0.05191 = 0.06697 -0.02376 0.00039 -0.00445 C10 2 0.546566 0.967584 -0.594659 11.00000 0.05102 0.05450 = 0.06572 -0.02443 0.00123 -0.00151 C11 2 0.665610 0.963651 -0.603564 11.00000 0.06116 0.05142 = 0.06844 -0.02340 -0.00677 -0.00100 AFIX 43 H11 5 0.718294 0.947478 -0.575494 11.00000 -1.20000 AFIX 0 C12 2 0.709016 0.983035 -0.652984 11.00000 0.04271 0.05100 = 0.07453 -0.01889 -0.00225 0.00122 AFIX 43 H12 5 0.790858 0.980898 -0.658829 11.00000 -1.20000 AFIX 0 C13 2 0.631169 1.005552 -0.693666 11.00000 0.05259 0.05494 = 0.06150 -0.02288 -0.00137 0.00066 AFIX 43 H13 5 0.659720 1.018032 -0.727621 11.00000 -1.20000 AFIX 0 C14 2 0.511621 1.009967 -0.685053 11.00000 0.04288 0.05094 = 0.07428 -0.02448 -0.00605 0.00240 C15 2 0.502404 0.945827 -0.540767 11.00000 0.06322 0.08476 = 0.07038 -0.02643 0.00491 -0.00838 AFIX 33 H15A 5 0.416904 0.951708 -0.541031 11.00000 -1.20000 H15B 5 0.525946 0.903204 -0.523360 11.00000 -1.20000 H15C 5 0.535548 0.968373 -0.522745 11.00000 -1.20000 AFIX 0 C16 2 0.429686 1.034066 -0.730782 11.00000 0.06086 0.06625 = 0.07352 -0.01514 -0.00973 0.00990 AFIX 33 H16A 5 0.348698 1.034634 -0.719008 11.00000 -1.20000 H16B 5 0.448375 1.074775 -0.752549 11.00000 -1.20000 H16C 5 0.439107 1.008342 -0.750300 11.00000 -1.20000 AFIX 0 C17 2 0.202402 0.812698 -0.143546 11.00000 0.07549 0.06431 = 0.09718 -0.04253 -0.02232 0.00554 AFIX 23 H17A 5 0.145664 0.785482 -0.121370 11.00000 -1.20000 H17B 5 0.211856 0.810541 -0.177584 11.00000 -1.20000 AFIX 0 C18 2 0.305990 0.819331 -0.119502 11.00000 0.05178 0.05314 = 0.10872 -0.03574 -0.00164 0.00580 AFIX 13 H18 5 0.313923 0.795644 -0.081983 11.00000 -1.20000 AFIX 0 C19 2 0.381464 0.862796 -0.140442 11.00000 0.05572 0.06384 = 0.09177 -0.04031 -0.00080 0.00970 AFIX 13 H19 5 0.405506 0.865253 -0.175271 11.00000 -1.20000 AFIX 0 C20 2 0.482330 0.871277 -0.112733 11.00000 0.05196 0.05145 = 0.09287 -0.02674 -0.00467 0.00505 AFIX 23 H20A 5 0.555029 0.863794 -0.129558 11.00000 -1.20000 H20B 5 0.483042 0.840530 -0.077595 11.00000 -1.20000 AFIX 0 C21 2 0.485437 0.933097 -0.109312 11.00000 0.05534 0.05471 = 0.09122 -0.02707 -0.00552 -0.00098 AFIX 23 H21A 5 0.561602 0.935565 -0.094812 11.00000 -1.20000 H21B 5 0.479039 0.964535 -0.144109 11.00000 -1.20000 AFIX 0 C22 2 0.390827 0.944529 -0.077672 11.00000 0.06640 0.06808 = 0.08863 -0.03281 0.00204 -0.00405 AFIX 43 H22 5 0.408711 0.939400 -0.043669 11.00000 -1.20000 AFIX 0 C23 2 0.278522 0.962146 -0.094619 11.00000 0.07196 0.06136 = 0.10687 -0.03779 0.00623 0.00087 AFIX 43 H23 5 0.221625 0.965608 -0.070814 11.00000 -1.20000 AFIX 0 C24 2 0.240605 0.975761 -0.145805 11.00000 0.06880 0.05894 = 0.10338 -0.03097 -0.02093 0.01871 AFIX 23 H24A 5 0.303509 0.991883 -0.170805 11.00000 -1.20000 H24B 5 0.170718 1.004322 -0.154942 11.00000 -1.20000 AFIX 0 C25 2 0.038389 0.913608 -0.151413 11.00000 0.05576 0.04617 = 0.06715 -0.02277 -0.00054 0.00080 C26 2 -0.041553 0.900067 -0.111120 11.00000 0.06512 0.04418 = 0.05921 -0.01527 -0.01084 -0.00154 C27 2 -0.161017 0.913045 -0.119339 11.00000 0.05135 0.05398 = 0.06572 -0.02635 0.00553 0.00100 AFIX 43 H27 5 -0.212752 0.903732 -0.091099 11.00000 -1.20000 AFIX 0 C28 2 -0.205780 0.939936 -0.169323 11.00000 0.04885 0.05013 = 0.07741 -0.02599 -0.00979 0.00409 AFIX 43 H28 5 -0.287601 0.948170 -0.175217 11.00000 -1.20000 AFIX 0 C29 2 -0.129044 0.954041 -0.209386 11.00000 0.04721 0.05483 = 0.06009 -0.01121 -0.00073 0.00162 AFIX 43 H29 5 -0.158341 0.972197 -0.243309 11.00000 -1.20000 AFIX 0 C30 2 -0.008675 0.942197 -0.201210 11.00000 0.05235 0.04814 = 0.06337 -0.01851 -0.00108 0.00420 C31 2 0.001194 0.869453 -0.057084 11.00000 0.07071 0.08300 = 0.06226 -0.02182 -0.00617 -0.00333 AFIX 33 H31A 5 0.086607 0.863041 -0.056850 11.00000 -1.20000 H31B 5 -0.021825 0.894513 -0.037865 11.00000 -1.20000 H31C 5 -0.033292 0.830819 -0.041259 11.00000 -1.20000 AFIX 0 C32 2 0.073304 0.958100 -0.246649 11.00000 0.05570 0.08311 = 0.07418 -0.02132 0.00741 -0.01176 AFIX 33 H32A 5 0.154283 0.947031 -0.234549 11.00000 -1.20000 H32B 5 0.054590 0.936315 -0.267975 11.00000 -1.20000 H32C 5 0.063934 1.001214 -0.266739 11.00000 -1.20000 AFIX 0 C33 2 0.678064 0.475286 0.147267 11.00000 0.07437 0.05158 = 0.11028 -0.03199 0.00008 -0.00001 AFIX 23 H33A 5 0.688196 0.441029 0.180391 11.00000 -1.20000 H33B 5 0.619803 0.469965 0.124462 11.00000 -1.20000 AFIX 0 C34 2 0.779151 0.502871 0.124327 11.00000 0.05778 0.06724 = 0.10226 -0.04198 0.00617 -0.00447 AFIX 13 H34 5 0.787584 0.514517 0.086640 11.00000 -1.20000 AFIX 0 C35 2 0.856901 0.524882 0.148722 11.00000 0.05477 0.05624 = 0.12821 -0.04229 -0.00761 0.01726 AFIX 13 H35 5 0.880455 0.494213 0.182969 11.00000 -1.20000 AFIX 0 C36 2 0.956705 0.557725 0.122080 11.00000 0.05288 0.06974 = 0.13940 -0.05771 0.00753 -0.00076 AFIX 23 H36A 5 0.956368 0.559526 0.086633 11.00000 -1.20000 H36B 5 1.029077 0.534117 0.138629 11.00000 -1.20000 AFIX 0 C37 2 0.963808 0.621523 0.119735 11.00000 0.05432 0.05773 = 0.14451 -0.04494 -0.01458 0.00176 AFIX 23 H37A 5 0.961509 0.620788 0.154869 11.00000 -1.20000 H37B 5 1.039472 0.636505 0.104452 11.00000 -1.20000 AFIX 0 C38 2 0.865236 0.664099 0.088844 11.00000 0.07112 0.06904 = 0.11706 -0.03822 -0.00303 -0.00455 AFIX 43 H38 5 0.880669 0.690553 0.054973 11.00000 -1.20000 AFIX 0 C39 2 0.754620 0.665899 0.107913 11.00000 0.06176 0.05967 = 0.12979 -0.04547 -0.02191 0.00838 AFIX 43 H39 5 0.697186 0.693004 0.085690 11.00000 -1.20000 AFIX 0 C40 2 0.718770 0.630865 0.157814 11.00000 0.05039 0.07398 = 0.09807 -0.04066 -0.00403 0.00641 AFIX 23 H40A 5 0.649370 0.650012 0.168411 11.00000 -1.20000 H40B 5 0.782545 0.622722 0.182979 11.00000 -1.20000 AFIX 0 C41 2 0.518411 0.567294 0.158166 11.00000 0.05809 0.04759 = 0.06984 -0.02101 -0.01736 0.00642 C42 2 0.465762 0.549213 0.206782 11.00000 0.05267 0.05021 = 0.06392 -0.01891 -0.00707 0.00610 C43 2 0.346794 0.553333 0.213705 11.00000 0.05365 0.05016 = 0.06598 -0.01992 -0.00556 0.00544 AFIX 43 H43 5 0.316008 0.540736 0.247297 11.00000 -1.20000 AFIX 0 C44 2 0.271494 0.575607 0.172316 11.00000 0.04279 0.05205 = 0.09038 -0.02629 -0.01002 0.00329 AFIX 43 H44 5 0.189214 0.577336 0.177112 11.00000 -1.20000 AFIX 0 C45 2 0.318516 0.595304 0.123811 11.00000 0.05673 0.05168 = 0.07399 -0.02361 -0.01621 0.00737 AFIX 43 H45 5 0.267520 0.611877 0.095166 11.00000 -1.20000 AFIX 0 C46 2 0.437905 0.591526 0.115861 11.00000 0.05979 0.04236 = 0.06660 -0.01844 -0.00643 0.00215 C47 2 0.544193 0.524250 0.253525 11.00000 0.07027 0.08009 = 0.07295 -0.01507 -0.01994 0.00860 AFIX 33 H47A 5 0.626097 0.523979 0.242842 11.00000 -1.20000 H47B 5 0.532282 0.549291 0.273569 11.00000 -1.20000 H47C 5 0.524908 0.483341 0.274386 11.00000 -1.20000 AFIX 0 C48 2 0.485649 0.613897 0.062774 11.00000 0.08149 0.07412 = 0.06976 -0.01752 -0.01157 -0.00398 AFIX 33 H48A 5 0.571145 0.607815 0.064137 11.00000 -1.20000 H48B 5 0.454299 0.591899 0.043852 11.00000 -1.20000 H48C 5 0.462769 0.656625 0.045572 11.00000 -1.20000 AFIX 0 C49 2 0.824883 0.635710 0.608363 11.00000 0.07823 0.06917 = 0.09797 -0.04344 -0.01700 0.02054 AFIX 23 H49A 5 0.816440 0.643882 0.639928 11.00000 -1.20000 H49B 5 0.879989 0.660876 0.583289 11.00000 -1.20000 AFIX 0 C50 2 0.721788 0.622401 0.588615 11.00000 0.05835 0.05341 = 0.16273 -0.01847 0.00469 0.01280 AFIX 13 H50 5 0.717552 0.639810 0.550497 11.00000 -1.20000 AFIX 0 C51 2 0.646068 0.582209 0.609806 11.00000 0.07774 0.08812 = 0.17414 -0.07793 -0.04758 0.03334 AFIX 13 H51 5 0.623404 0.584646 0.643246 11.00000 -1.20000 AFIX 0 C52 2 0.544173 0.568786 0.589246 11.00000 0.05850 0.06970 = 0.09487 -0.02929 -0.00500 0.01009 AFIX 23 H52A 5 0.535893 0.596580 0.553118 11.00000 -1.20000 H52B 5 0.475072 0.577094 0.607722 11.00000 -1.20000 AFIX 0 C53 2 0.541312 0.503035 0.591547 11.00000 0.06824 0.06671 = 0.09253 -0.03526 -0.00691 0.00411 AFIX 23 H53A 5 0.543398 0.475346 0.627821 11.00000 -1.20000 H53B 5 0.465901 0.499471 0.577062 11.00000 -1.20000 AFIX 0 C54 2 0.635169 0.483548 0.564992 11.00000 0.11067 0.08114 = 0.12207 -0.03303 0.00938 -0.00575 AFIX 43 H54 5 0.619076 0.481018 0.533231 11.00000 -1.20000 AFIX 0 C55 2 0.749598 0.468278 0.585119 11.00000 0.10229 0.08184 = 0.13437 -0.04432 0.01145 0.02504 AFIX 43 H55 5 0.810062 0.460703 0.564438 11.00000 -1.20000 AFIX 0 C56 2 0.777544 0.463868 0.633212 11.00000 0.09823 0.07934 = 0.11927 -0.05141 -0.04137 0.03859 AFIX 23 H56A 5 0.843626 0.433932 0.648165 11.00000 -1.20000 H56B 5 0.709648 0.454296 0.656495 11.00000 -1.20000 AFIX 0 C57 2 0.988152 0.530340 0.629026 11.00000 0.07128 0.04969 = 0.06334 -0.02404 -0.01254 0.01074 C58 2 1.033187 0.504757 0.680065 11.00000 0.05420 0.05003 = 0.06406 -0.02159 -0.00487 0.00436 C59 2 1.151949 0.491764 0.689461 11.00000 0.05300 0.04801 = 0.06704 -0.01849 -0.00720 0.00577 AFIX 43 H59 5 1.179462 0.474112 0.723688 11.00000 -1.20000 AFIX 0 C60 2 1.231348 0.504086 0.649758 11.00000 0.06041 0.05025 = 0.07377 -0.02161 -0.01360 0.00253 AFIX 43 H60 5 1.312945 0.496278 0.656470 11.00000 -1.20000 AFIX 0 C61 2 1.189352 0.528115 0.599860 11.00000 0.05994 0.05394 = 0.06490 -0.02042 0.00150 -0.00620 AFIX 43 H61 5 1.242928 0.535405 0.572399 11.00000 -1.20000 AFIX 0 C62 2 1.070879 0.541612 0.589463 11.00000 0.06759 0.04647 = 0.06437 -0.02100 -0.01677 0.00697 C63 2 0.950075 0.490858 0.724137 11.00000 0.06544 0.06983 = 0.08461 -0.01988 -0.00584 0.00553 AFIX 33 H63A 5 0.869803 0.502614 0.711234 11.00000 -1.20000 H63B 5 0.957365 0.447856 0.744814 11.00000 -1.20000 H63C 5 0.968767 0.513025 0.745151 11.00000 -1.20000 AFIX 0 C64 2 1.029059 0.567403 0.534415 11.00000 0.08355 0.08041 = 0.06352 -0.01962 -0.01376 0.01041 AFIX 33 H64A 5 0.943723 0.574444 0.533477 11.00000 -1.20000 H64B 5 1.064579 0.605285 0.516030 11.00000 -1.20000 H64C 5 1.051879 0.539130 0.518205 11.00000 -1.20000 AFIX 0 C65 2 0.487564 0.731434 -0.425212 11.00000 0.06998 0.07253 = 0.09828 -0.02860 0.01025 0.00889 AFIX 23 H65A 5 0.537826 0.741869 -0.455852 11.00000 -1.20000 H65B 5 0.481191 0.687615 -0.410690 11.00000 -1.20000 AFIX 0 C66 2 0.537297 0.751412 -0.386694 11.00000 0.06550 0.06093 = 0.11486 -0.01593 0.00968 0.00217 AFIX 23 H66A 5 0.616223 0.731315 -0.376493 11.00000 -1.20000 H66B 5 0.545534 0.795053 -0.402391 11.00000 -1.20000 AFIX 0 C67 2 0.481051 0.678191 -0.307623 11.00000 0.06966 0.05351 = 0.10434 -0.01511 -0.02394 0.00386 AFIX 23 H67A 5 0.553851 0.671617 -0.287578 11.00000 -1.20000 H67B 5 0.485119 0.650449 -0.325756 11.00000 -1.20000 AFIX 0 C68 2 0.375982 0.668115 -0.273215 11.00000 0.10098 0.05353 = 0.07704 -0.01184 -0.03772 0.00001 AFIX 23 H68A 5 0.381803 0.626360 -0.247980 11.00000 -1.20000 H68B 5 0.375625 0.694938 -0.254282 11.00000 -1.20000 AFIX 0 C69 2 0.237341 0.630143 -0.312948 11.00000 0.08187 0.04755 = 0.07834 -0.02219 -0.01411 -0.00150 AFIX 23 H69A 5 0.210087 0.597814 -0.281960 11.00000 -1.20000 H69B 5 0.305454 0.613877 -0.326857 11.00000 -1.20000 AFIX 0 C70 2 0.140727 0.653779 -0.352077 11.00000 0.06938 0.04846 = 0.06105 -0.01784 -0.00684 0.00208 AFIX 23 H70A 5 0.119340 0.621670 -0.362980 11.00000 -1.20000 H70B 5 0.070749 0.666764 -0.336832 11.00000 -1.20000 AFIX 0 C71 2 0.243115 0.686737 -0.432319 11.00000 0.07812 0.05081 = 0.08231 -0.02345 -0.00092 -0.00025 AFIX 23 H71A 5 0.189920 0.673437 -0.452192 11.00000 -1.20000 H71B 5 0.301439 0.653298 -0.414773 11.00000 -1.20000 AFIX 0 C72 2 0.303535 0.739903 -0.467158 11.00000 0.08638 0.06717 = 0.06294 -0.01634 0.00500 -0.00028 AFIX 23 H72A 5 0.353829 0.728400 -0.491235 11.00000 -1.20000 H72B 5 0.244627 0.771631 -0.487273 11.00000 -1.20000 AFIX 0 C73 2 0.044286 0.860202 -0.427807 11.00000 0.06896 0.05676 = 0.08667 -0.02714 -0.01825 0.01480 AFIX 23 H73A 5 -0.000935 0.876403 -0.460095 11.00000 -1.20000 H73B 5 0.046232 0.891982 -0.414089 11.00000 -1.20000 AFIX 0 C74 2 -0.011026 0.806792 -0.389959 11.00000 0.05379 0.06803 = 0.08478 -0.02882 -0.01115 0.00222 AFIX 23 H74A 5 -0.090325 0.819386 -0.381604 11.00000 -1.20000 H74B 5 -0.019256 0.777137 -0.405578 11.00000 -1.20000 AFIX 0 C75 2 0.040183 0.809026 -0.309302 11.00000 0.06320 0.06751 = 0.09471 -0.03562 0.01762 -0.01337 AFIX 23 H75A 5 -0.035307 0.799767 -0.291274 11.00000 -1.20000 H75B 5 0.040049 0.852870 -0.327917 11.00000 -1.20000 AFIX 0 C76 2 0.139450 0.787179 -0.271869 11.00000 0.07681 0.07090 = 0.07078 -0.03378 0.00851 -0.02148 AFIX 23 H76A 5 0.130836 0.807183 -0.247309 11.00000 -1.20000 H76B 5 0.136285 0.743627 -0.252471 11.00000 -1.20000 AFIX 0 C77 2 0.284273 0.857850 -0.308024 11.00000 0.07270 0.04845 = 0.07463 -0.02138 -0.00735 -0.01238 AFIX 23 H77A 5 0.308508 0.862360 -0.276523 11.00000 -1.20000 H77B 5 0.218301 0.887564 -0.323700 11.00000 -1.20000 AFIX 0 C78 2 0.385056 0.867319 -0.344715 11.00000 0.05809 0.04624 = 0.06499 -0.01760 -0.00469 -0.00216 AFIX 23 H78A 5 0.409603 0.908534 -0.354766 11.00000 -1.20000 H78B 5 0.452308 0.839092 -0.327971 11.00000 -1.20000 AFIX 0 C79 2 0.288454 0.908986 -0.425880 11.00000 0.07064 0.04072 = 0.06351 -0.01251 -0.01057 -0.00166 AFIX 23 H79A 5 0.342422 0.940505 -0.443553 11.00000 -1.20000 H79B 5 0.226739 0.925549 -0.409011 11.00000 -1.20000 AFIX 0 C80 2 0.236183 0.888261 -0.462491 11.00000 0.07983 0.05270 = 0.06211 -0.00904 -0.00958 -0.00737 AFIX 23 H80A 5 0.190018 0.921989 -0.488221 11.00000 -1.20000 H80B 5 0.299019 0.874012 -0.480497 11.00000 -1.20000 AFIX 0 C81 2 -0.031407 0.640027 -0.224974 11.00000 0.06678 0.06953 = 0.11713 -0.05886 0.01470 -0.01104 AFIX 23 H81A 5 -0.028151 0.595986 -0.207161 11.00000 -1.20000 H81B 5 0.040610 0.650887 -0.245457 11.00000 -1.20000 AFIX 0 C82 2 -0.135396 0.661098 -0.258386 11.00000 0.07999 0.06629 = 0.07609 -0.03025 0.01778 -0.01703 AFIX 23 H82A 5 -0.135890 0.704939 -0.277092 11.00000 -1.20000 H82B 5 -0.131623 0.642209 -0.283780 11.00000 -1.20000 AFIX 0 C83 2 -0.272705 0.586948 -0.216158 11.00000 0.06865 0.04511 = 0.07538 -0.02723 0.00025 -0.00470 AFIX 23 H83A 5 -0.203214 0.558605 -0.203597 11.00000 -1.20000 H83B 5 -0.304334 0.582062 -0.246364 11.00000 -1.20000 AFIX 0 C84 2 -0.364002 0.575101 -0.175002 11.00000 0.05482 0.05068 = 0.07592 -0.02276 -0.01114 0.00654 AFIX 23 H84A 5 -0.434909 0.601994 -0.188634 11.00000 -1.20000 H84B 5 -0.385924 0.533316 -0.163985 11.00000 -1.20000 AFIX 0 C85 2 -0.251505 0.534098 -0.098300 11.00000 0.08761 0.04181 = 0.06057 -0.00728 -0.00828 0.00494 AFIX 23 H85A 5 -0.193583 0.518738 -0.117555 11.00000 -1.20000 H85B 5 -0.302110 0.501646 -0.078846 11.00000 -1.20000 AFIX 0 C86 2 -0.190948 0.555325 -0.062975 11.00000 0.09552 0.05977 = 0.07052 -0.01632 0.00151 -0.00617 AFIX 23 H86A 5 -0.249788 0.568052 -0.042380 11.00000 -1.20000 H86B 5 -0.139714 0.522086 -0.039345 11.00000 -1.20000 AFIX 0 C87 2 -0.010064 0.586457 -0.107070 11.00000 0.07513 0.06006 = 0.10712 -0.04149 -0.01867 0.02061 AFIX 23 H87A 5 -0.019377 0.556073 -0.121799 11.00000 -1.20000 H87B 5 0.044090 0.569043 -0.077583 11.00000 -1.20000 AFIX 0 C88 2 0.036553 0.641237 -0.146215 11.00000 0.05729 0.06639 = 0.09964 -0.03605 -0.01845 0.01124 AFIX 23 H88A 5 0.047920 0.670533 -0.130524 11.00000 -1.20000 H88B 5 0.113674 0.630543 -0.158045 11.00000 -1.20000 AFIX 0 C89 2 -0.354676 0.781509 -0.249707 11.00000 0.08937 0.06053 = 0.07828 -0.01679 -0.03580 -0.00092 AFIX 23 H89A 5 -0.358088 0.756784 -0.270376 11.00000 -1.20000 H89B 5 -0.363244 0.824084 -0.273091 11.00000 -1.20000 AFIX 0 C90 2 -0.454983 0.767977 -0.211477 11.00000 0.06669 0.05361 = 0.09335 -0.02618 -0.02838 0.01081 AFIX 23 H90A 5 -0.456372 0.794512 -0.192252 11.00000 -1.20000 H90B 5 -0.530845 0.774141 -0.229327 11.00000 -1.20000 AFIX 0 C91 2 -0.501419 0.692756 -0.133670 11.00000 0.05962 0.05879 = 0.11785 -0.04178 0.00046 0.00164 AFIX 23 H91A 5 -0.511092 0.649211 -0.119423 11.00000 -1.20000 H91B 5 -0.580083 0.713688 -0.142473 11.00000 -1.20000 AFIX 0 C92 2 -0.447348 0.709574 -0.093652 11.00000 0.05858 0.06530 = 0.09218 -0.03691 0.00401 -0.00009 AFIX 23 H92A 5 -0.440887 0.753332 -0.106321 11.00000 -1.20000 H92B 5 -0.495191 0.697156 -0.062249 11.00000 -1.20000 AFIX 0 C93 2 -0.258368 0.701182 -0.055880 11.00000 0.07451 0.06606 = 0.06604 -0.02414 -0.00802 -0.00001 AFIX 23 H93A 5 -0.196057 0.670049 -0.038214 11.00000 -1.20000 H93B 5 -0.304701 0.710673 -0.029713 11.00000 -1.20000 AFIX 0 C94 2 -0.204762 0.755506 -0.090807 11.00000 0.06627 0.05265 = 0.06789 -0.02901 -0.00110 0.00515 AFIX 23 H94A 5 -0.265936 0.788193 -0.106297 11.00000 -1.20000 H94B 5 -0.149356 0.768935 -0.071882 11.00000 -1.20000 AFIX 0 C95 2 -0.111954 0.791064 -0.172806 11.00000 0.05969 0.04891 = 0.06058 -0.02129 -0.00151 -0.00436 AFIX 23 H95A 5 -0.044330 0.779201 -0.190062 11.00000 -1.20000 H95B 5 -0.087893 0.822112 -0.161141 11.00000 -1.20000 AFIX 0 C96 2 -0.211502 0.816516 -0.209976 11.00000 0.06937 0.04407 = 0.06848 -0.01602 -0.01311 0.00033 AFIX 23 H96A 5 -0.278167 0.830912 -0.193892 11.00000 -1.20000 H96B 5 -0.186756 0.850513 -0.240309 11.00000 -1.20000 AFIX 0 C97 2 0.230994 0.801250 0.035303 11.00000 0.10136 0.27789 = 0.20183 -0.18477 -0.06518 0.08053 AFIX 23 H97A 5 0.197728 0.773365 0.022197 11.00000 -1.20000 H97B 5 0.235137 0.839833 0.005925 11.00000 -1.20000 AFIX 0 C98 2 0.335725 0.781378 0.048599 11.00000 0.10109 0.14972 = 0.10578 -0.07107 0.02283 -0.04303 AFIX 23 H98A 5 0.385700 0.795983 0.017931 11.00000 -1.20000 H98B 5 0.339325 0.737218 0.060726 11.00000 -1.20000 AFIX 0 C99 2 0.459930 0.752270 0.122964 11.00000 0.13908 0.09765 = 0.10412 -0.00363 -0.00172 0.06618 AFIX 23 H99A 5 0.488024 0.723678 0.107276 11.00000 -1.20000 H99B 5 0.529037 0.772077 0.127265 11.00000 -1.20000 AFIX 0 C100 2 0.421551 0.720380 0.169385 11.00000 0.10791 0.15680 = 0.08958 0.00766 0.00799 0.07771 AFIX 23 H10A 5 0.489682 0.705970 0.192764 11.00000 -1.20000 H10B 5 0.386852 0.684761 0.168224 11.00000 -1.20000 AFIX 0 C101 2 0.261030 0.710044 0.222075 11.00000 0.11111 0.07294 = 0.09361 -0.00833 -0.02618 0.00119 AFIX 23 H10O 5 0.297440 0.669047 0.230832 11.00000 -1.20000 H10P 5 0.255502 0.717164 0.254181 11.00000 -1.20000 AFIX 0 C102 2 0.152417 0.710388 0.206602 11.00000 0.08176 0.13853 = 0.28622 0.08570 -0.02971 -0.01467 AFIX 23 H10Q 5 0.102192 0.696553 0.237239 11.00000 -1.20000 H10R 5 0.151769 0.680451 0.190793 11.00000 -1.20000 AFIX 0 C103 2 0.030094 0.759501 0.134628 11.00000 0.08583 0.18666 = 0.20389 -0.14609 0.03634 -0.06057 AFIX 23 H10C 5 0.003103 0.718504 0.148796 11.00000 -1.20000 H10D 5 -0.040167 0.787081 0.131129 11.00000 -1.20000 AFIX 0 C104 2 0.067720 0.769111 0.086925 11.00000 0.15968 0.11964 = 0.11694 -0.00492 -0.01765 -0.09091 AFIX 23 H10S 5 -0.000445 0.782038 0.063522 11.00000 -1.20000 H10T 5 0.102413 0.730886 0.086144 11.00000 -1.20000 AFIX 0 C105 2 0.124712 0.953671 0.044745 11.00000 0.13693 0.08244 = 0.11244 -0.03930 -0.04789 0.05420 AFIX 23 H10E 5 0.079563 0.930652 0.030217 11.00000 -1.20000 H10F 5 0.127234 0.994902 0.018919 11.00000 -1.20000 AFIX 0 C106 2 0.064909 0.955350 0.091799 11.00000 0.06973 0.07446 = 0.24464 -0.04180 -0.03381 0.02160 AFIX 23 H10G 5 0.107145 0.979643 0.106038 11.00000 -1.20000 H10H 5 -0.016458 0.972872 0.083896 11.00000 -1.20000 AFIX 0 C107 2 0.041710 0.892475 0.180230 11.00000 0.07090 0.13624 = 0.14864 -0.09691 0.01137 0.01340 AFIX 23 H10I 5 -0.018648 0.924059 0.179713 11.00000 -1.20000 H10J 5 0.011064 0.853201 0.200332 11.00000 -1.20000 AFIX 0 C108 2 0.143987 0.898745 0.203579 11.00000 0.13222 0.12044 = 0.10442 -0.04515 0.01906 0.00770 AFIX 23 H10K 5 0.171016 0.939317 0.185322 11.00000 -1.20000 H10L 5 0.127169 0.893675 0.239339 11.00000 -1.20000 AFIX 0 C109 2 0.347292 0.868243 0.214678 11.00000 0.14009 0.07845 = 0.09808 -0.02718 -0.04370 -0.03089 AFIX 23 H10M 5 0.342407 0.884489 0.241837 11.00000 -1.20000 H10N 5 0.395521 0.829860 0.227719 11.00000 -1.20000 AFIX 0 C110 2 0.403124 0.909937 0.170097 11.00000 0.09733 0.09136 = 0.16815 -0.05615 -0.03612 0.00121 AFIX 23 H11A 5 0.358313 0.949329 0.157650 11.00000 -1.20000 H11B 5 0.483637 0.915401 0.178503 11.00000 -1.20000 AFIX 0 C111 2 0.428662 0.929859 0.082774 11.00000 0.06702 0.06002 = 0.14148 -0.01513 0.01310 -0.00152 AFIX 23 H11C 5 0.462380 0.908577 0.061467 11.00000 -1.20000 H11D 5 0.487440 0.956423 0.085452 11.00000 -1.20000 AFIX 0 C112 2 0.322619 0.966743 0.057342 11.00000 0.13577 0.08431 = 0.10474 -0.03138 -0.00202 -0.02201 AFIX 23 H11E 5 0.289758 0.990504 0.076778 11.00000 -1.20000 H11F 5 0.340624 0.994325 0.022281 11.00000 -1.20000 AFIX 0 C113 2 0.719024 0.688631 0.268639 11.00000 0.09819 0.11208 = 0.08110 -0.03736 -0.00457 0.01145 AFIX 23 H11G 5 0.697545 0.699621 0.232432 11.00000 -1.20000 H11H 5 0.708970 0.645433 0.287017 11.00000 -1.20000 AFIX 0 C114 2 0.840847 0.700258 0.272003 11.00000 0.08425 0.09778 = 0.06848 -0.02363 0.00276 -0.00176 AFIX 23 H11I 5 0.891424 0.674050 0.259345 11.00000 -1.20000 H11J 5 0.852583 0.742235 0.249561 11.00000 -1.20000 AFIX 0 C115 2 0.908070 0.630306 0.353923 11.00000 0.08341 0.09757 = 0.12257 -0.04046 -0.00948 0.02197 AFIX 23 H11K 5 0.985592 0.618160 0.343473 11.00000 -1.20000 H11L 5 0.850196 0.604131 0.349837 11.00000 -1.20000 AFIX 0 C116 2 0.912213 0.624160 0.406642 11.00000 0.09074 0.09261 = 0.09326 -0.03579 -0.02417 0.02542 AFIX 23 H11M 5 0.932617 0.581727 0.428372 11.00000 -1.20000 H11N 5 0.974887 0.647993 0.410655 11.00000 -1.20000 AFIX 0 C117 2 0.725899 0.599176 0.441899 11.00000 0.15804 0.06778 = 0.08274 -0.00782 0.00178 0.00238 AFIX 23 H11O 5 0.745953 0.571943 0.477333 11.00000 -1.20000 H11P 5 0.727865 0.575379 0.420268 11.00000 -1.20000 AFIX 0 C118 2 0.605617 0.630233 0.440049 11.00000 0.13989 0.06445 = 0.08300 -0.00856 -0.01249 0.00086 AFIX 23 H11Q 5 0.546085 0.600315 0.449499 11.00000 -1.20000 H11R 5 0.601726 0.649624 0.465088 11.00000 -1.20000 AFIX 0 C119 2 0.537650 0.652192 0.357229 11.00000 0.08767 0.11717 = 0.12118 -0.06318 -0.01507 -0.00263 AFIX 23 H11S 5 0.457563 0.639704 0.367480 11.00000 -1.20000 H11T 5 0.587201 0.616718 0.357891 11.00000 -1.20000 AFIX 0 C120 2 0.534947 0.698752 0.304768 11.00000 0.06950 0.09826 = 0.09624 -0.02537 -0.00234 -0.02059 AFIX 23 H12A 5 0.507912 0.681664 0.280724 11.00000 -1.20000 H12B 5 0.478396 0.732221 0.303348 11.00000 -1.20000 AFIX 0 C121 2 0.742415 0.871212 0.279263 11.00000 0.26351 0.07261 = 0.09435 -0.02088 0.02790 0.01065 AFIX 23 H12O 5 0.756493 0.896184 0.243003 11.00000 -1.20000 H12P 5 0.756697 0.894590 0.300227 11.00000 -1.20000 AFIX 0 C122 2 0.624346 0.852469 0.286263 11.00000 0.11479 0.06530 = 0.08990 0.00843 -0.04326 -0.01239 AFIX 23 H12C 5 0.610485 0.833064 0.262124 11.00000 -1.20000 H12D 5 0.569567 0.888522 0.277117 11.00000 -1.20000 AFIX 0 C123 2 0.569710 0.840382 0.370353 11.00000 0.08448 0.13526 = 0.26882 -0.12298 -0.04883 0.04162 AFIX 23 H12E 5 0.494055 0.864283 0.360559 11.00000 -1.20000 H12F 5 0.631675 0.867426 0.368579 11.00000 -1.20000 AFIX 0 C124 2 0.563580 0.793671 0.421488 11.00000 0.15107 0.06439 = 0.12756 0.01712 0.05210 0.02204 AFIX 23 H12G 5 0.540723 0.813024 0.445669 11.00000 -1.20000 H12H 5 0.500585 0.767845 0.421594 11.00000 -1.20000 AFIX 0 C125 2 0.753885 0.779278 0.456939 11.00000 0.20409 0.10958 = 0.11016 -0.04485 0.01212 -0.05034 AFIX 23 H12I 5 0.743567 0.770030 0.493872 11.00000 -1.20000 H12J 5 0.747498 0.823302 0.438862 11.00000 -1.20000 AFIX 0 C126 2 0.869412 0.755535 0.448099 11.00000 0.14943 0.15908 = 0.13568 -0.10507 -0.08540 0.08462 AFIX 23 H12K 5 0.878723 0.712231 0.469342 11.00000 -1.20000 H12L 5 0.929971 0.775475 0.458752 11.00000 -1.20000 AFIX 0 C127 2 0.926804 0.817344 0.366356 11.00000 0.09957 0.10668 = 0.22742 -0.08235 -0.05981 0.00855 AFIX 23 H12Q 5 1.006160 0.819753 0.378089 11.00000 -1.20000 H12R 5 0.874703 0.849601 0.370440 11.00000 -1.20000 AFIX 0 C128 2 0.930027 0.824175 0.314959 11.00000 0.11070 0.13940 = 0.16563 -0.09562 0.00357 -0.03126 AFIX 23 H12M 5 0.985014 0.792625 0.311334 11.00000 -1.20000 H12N 5 0.960385 0.863342 0.294291 11.00000 -1.20000 AFIX 0 C129 2 0.199541 0.693195 0.360615 11.00000 0.18047 0.07399 = 0.25173 -0.02806 0.04785 -0.04339 AFIX 23 H12S 5 0.239976 0.659971 0.353173 11.00000 -1.20000 H12T 5 0.114678 0.692455 0.355476 11.00000 -1.20000 AFIX 0 C130 2 0.221453 0.682881 0.416131 11.00000 0.32901 0.38446 = 0.23687 -0.25453 0.13528 -0.20817 AFIX 23 H13A 5 0.147472 0.679782 0.435435 11.00000 -1.20000 H13B 5 0.273732 0.646555 0.433220 11.00000 -1.20000 AFIX 0 C131 2 0.271515 0.731107 0.410812 11.00000 0.25877 0.26500 = 0.10398 -0.07239 0.00923 -0.13197 AFIX 23 H13C 5 0.354321 0.720336 0.421616 11.00000 -1.20000 H13D 5 0.232887 0.749189 0.433569 11.00000 -1.20000 AFIX 0 C132 2 0.266397 0.780012 0.352928 11.00000 0.10629 0.14871 = 0.23467 -0.13561 0.00424 -0.01933 AFIX 23 H13E 5 0.205950 0.812710 0.349292 11.00000 -1.20000 H13F 5 0.342948 0.797324 0.342632 11.00000 -1.20000 AFIX 0 C133 2 0.669738 0.825134 0.008887 11.00000 0.14950 0.18165 = 0.11250 -0.00675 0.01536 -0.04700 PART 1 AFIX 33 H33D 5 0.669960 0.840778 -0.028492 21.00000 -1.20000 H33E 5 0.717890 0.787293 0.022256 21.00000 -1.20000 H33F 5 0.589405 0.818372 0.021233 21.00000 -1.20000 AFIX 33 PART 2 H33H 5 0.705800 0.790974 0.002196 -21.00000 -1.20000 H33I 5 0.587763 0.818412 0.018503 -21.00000 -1.20000 H33G 5 0.673731 0.861597 -0.021926 -21.00000 -1.20000 AFIX 0 PART 1 C138 2 0.718935 0.869716 0.026843 21.00000 0.06966 0.12159 = 0.08149 -0.01314 0.02389 -0.00547 AFIX 23 H38D 5 0.800797 0.876888 0.015583 21.00000 -1.20000 H38E 5 0.671140 0.908250 0.014552 21.00000 -1.20000 AFIX 0 PART 2 C139 2 0.734072 0.831918 0.051687 -21.00000 0.06837 0.08643 = 0.05531 -0.00793 -0.00407 -0.00515 AFIX 23 H39D 5 0.731404 0.794230 0.082108 -21.00000 -1.20000 H39E 5 0.817138 0.837298 0.041789 -21.00000 -1.20000 AFIX 0 PART 1 C135 2 0.711772 0.839729 0.081224 21.00000 0.04604 0.07630 = 0.09716 -0.04511 -0.00891 0.01701 AFIX 23 H35D 5 0.763743 0.802576 0.094003 21.00000 -1.20000 H35E 5 0.630645 0.830399 0.092523 21.00000 -1.20000 AFIX 0 PART 2 C134 2 0.690816 0.880423 0.065799 -21.00000 0.02967 0.06367 = 0.09899 -0.03525 -0.01077 -0.00065 AFIX 23 H34D 5 0.684075 0.917621 0.034759 -21.00000 -1.20000 H34E 5 0.611476 0.872520 0.080279 -21.00000 -1.20000 AFIX 0 PART 0 C136 2 0.754778 0.888331 0.097807 11.00000 0.08444 0.09083 = 0.25567 -0.07992 -0.04936 0.01993 PART 1 AFIX 23 H36D 5 0.837319 0.896688 0.088660 21.00000 -1.20000 H36E 5 0.703907 0.925881 0.085510 21.00000 -1.20000 AFIX 23 PART 2 H38F 5 0.743093 0.930926 0.093175 -21.00000 -1.20000 H38G 5 0.837208 0.881284 0.089124 -21.00000 -1.20000 AFIX 0 PART 0 C137 2 0.739098 0.852788 0.151040 11.00000 0.10028 0.26526 = 0.17313 -0.08602 -0.02445 -0.00316 AFIX 33 H37D 5 0.794245 0.863605 0.171370 11.00000 -1.20000 H37E 5 0.658900 0.860210 0.161046 11.00000 -1.20000 H37F 5 0.753464 0.810332 0.156976 11.00000 -1.20000 AFIX 0 C140 2 0.076946 0.661439 -0.012679 11.00000 0.49694 0.26901 = 0.14352 -0.00476 -0.12435 -0.14824 AFIX 33 H14A 5 0.044106 0.701263 -0.016164 11.00000 -1.20000 H14B 5 0.027951 0.645282 -0.031441 11.00000 -1.20000 H14C 5 0.079355 0.634873 0.023472 11.00000 -1.20000 AFIX 0 C141 2 0.199041 0.665896 -0.034052 11.00000 0.49694 0.26901 = 0.14352 -0.00476 -0.12435 -0.14824 AFIX 23 H14D 5 0.257329 0.677386 -0.014942 11.00000 -1.20000 H14E 5 0.204498 0.688084 -0.071379 11.00000 -1.20000 AFIX 0 C142 2 0.185890 0.591433 -0.015097 11.00000 0.49694 0.26901 = 0.14352 -0.00476 -0.12435 -0.14824 AFIX 23 H14F 5 0.186317 0.569032 0.022318 11.00000 -1.20000 H14G 5 0.122269 0.580380 -0.032026 11.00000 -1.20000 AFIX 0 C143 2 0.294634 0.593593 -0.038292 11.00000 0.49694 0.26901 = 0.14352 -0.00476 -0.12435 -0.14824 AFIX 23 H14H 5 0.328539 0.629680 -0.037720 11.00000 -1.20000 H14I 5 0.278545 0.601850 -0.074577 11.00000 -1.20000 AFIX 0 C144 2 0.401973 0.539777 -0.020599 11.00000 0.49694 0.26901 = 0.14352 -0.00476 -0.12435 -0.14824 AFIX 33 H14J 5 0.469087 0.552627 -0.043269 11.00000 -1.20000 H14K 5 0.425322 0.531550 0.014576 11.00000 -1.20000 H14L 5 0.374797 0.503424 -0.022673 11.00000 -1.20000 AFIX 0 LI1 4 0.263465 0.771179 -0.369768 11.00000 0.07168 0.04975 = 0.05793 -0.01251 -0.01299 0.00210 LI2 4 -0.235494 0.673725 -0.155598 11.00000 0.06443 0.05084 = 0.07983 -0.02522 -0.01109 0.00248 LI3 4 0.239744 0.837509 0.129845 11.00000 0.06454 0.05308 = 0.09467 -0.02651 -0.00478 0.00575 LI4 4 0.736137 0.732765 0.360416 11.00000 0.07239 0.05743 = 0.07554 -0.02700 -0.00718 0.00040 HKLF 4 REM {[Ni(C8H12)Xylyl]Li(12-crown-4)}4(C5H12)2THF REM R1 = 0.1017 for 11890 Fo > 4sig(Fo) and 0.1745 for all 27611 data REM 1643 parameters refined using 24 restraints END WGHT 0.1940 0.0000 REM Instructions for potential hydrogen bonds HTAB C70 O6 HTAB C78 O2 HTAB C80 O1 HTAB C86 O15 HTAB C93 O12 HTAB C101 O33 HTAB C118 O31 HTAB C122 O25 REM Highest difference peak 0.987, deepest hole -0.676, 1-sigma level 0.080 Q1 1 0.2530 0.6190 -0.0469 11.00000 0.05 0.99 Q2 1 0.2514 0.5904 -0.0154 11.00000 0.05 0.97 Q3 1 0.6177 0.4626 0.6348 11.00000 0.05 0.89 Q4 1 0.1011 0.5948 0.0012 11.00000 0.05 0.83 Q5 1 0.2399 0.6688 -0.0382 11.00000 0.05 0.67 Q6 1 0.0897 0.9289 -0.6455 11.00000 0.05 0.66 Q7 1 0.8517 0.8594 0.3141 11.00000 0.05 0.55 Q8 1 0.4820 0.5019 0.0102 11.00000 0.05 0.54 Q9 1 0.8327 0.4882 0.5893 11.00000 0.05 0.53 Q10 1 0.3540 0.6085 0.4754 11.00000 0.05 0.51 ; _shelx_res_checksum 56137 #============================================================================== # End of CIF #============================================================================== _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF, pentane, 12-crown-4' _chemical_properties_physical Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive