#------------------------------------------------------------------------------ #$Date: 2016-03-21 08:18:08 +0000 (Mon, 21 Mar 2016) $ #$Revision: 178644 $ #$URL: svn://www.crystallography.net/cod/cif/4/07/55/4075512.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4075512 loop_ _publ_author_name 'Hsueh, Mao-Lin' 'Ko, Bao-Tsan' 'Athar, Taimur' 'Lin, Chu-Chieh' 'Wu, Tzong-Ming' 'Hsu, Sung-Fu' _publ_section_title ; Synthesis, Structure, and Catalytic Studies of Mixed Lithium−Magnesium and Sodium−Magnesium Complexes:  Highly Isospecific Initiators for Polymerization of Methyl Methacrylate ; _journal_issue 17 _journal_name_full Organometallics _journal_page_first 4144 _journal_paper_doi 10.1021/om0603363 _journal_volume 25 _journal_year 2006 _chemical_formula_sum 'C41 H63 Li Mg O3' _chemical_formula_weight 635.16 _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 106.170(2) _cell_angle_beta 90.244(2) _cell_angle_gamma 100.614(2) _cell_formula_units_Z 2 _cell_length_a 10.1149(9) _cell_length_b 12.7796(12) _cell_length_c 18.6450(17) _cell_measurement_reflns_used 2971 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 24.504 _cell_measurement_theta_min 2.279 _cell_volume 2271.2(4) _computing_cell_refinement 'Bruker SAINT (Siemens, 1996)' _computing_data_collection 'Bruker SMART (Siemens 1996)' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.983 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0292 _diffrn_reflns_av_sigmaI/netI 0.0594 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 12967 _diffrn_reflns_theta_full 26.01 _diffrn_reflns_theta_max 26.01 _diffrn_reflns_theta_min 2.28 _exptl_absorpt_coefficient_mu 0.068 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.470 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS, Sheldrick (1996)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 0.929 _exptl_crystal_density_method 'not measured' _exptl_crystal_description parallelpied _exptl_crystal_F_000 696 _exptl_crystal_size_max 0.41 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.33 _refine_diff_density_max 0.452 _refine_diff_density_min -0.289 _refine_diff_density_rms 0.068 _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 432 _refine_ls_number_reflns 8785 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.033 _refine_ls_R_factor_all 0.1501 _refine_ls_R_factor_gt 0.0857 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2349 _refine_ls_wR_factor_ref 0.2759 _reflns_number_gt 4174 _reflns_number_total 8785 _reflns_threshold_expression >2sigma(I) _cod_data_source_file om0603363si20060602_051015.cif _cod_data_source_block salm01m _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M P-1 _cod_database_code 4075512 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Mg Mg -0.06457(10) -0.09750(8) 0.02610(5) 0.0595(3) Uani 1 1 d . Li Li -0.2165(7) -0.1787(6) 0.1179(3) 0.0886(18) Uani 1 1 d . O1 O -0.0290(2) -0.15023(16) 0.11224(10) 0.0669(6) Uani 1 1 d . O2 O -0.04001(19) 0.06897(15) 0.05850(9) 0.0566(5) Uani 1 1 d . O3 O -0.3304(3) -0.1218(3) 0.19611(16) 0.1123(10) Uani 1 1 d . C1 C 0.0483(3) -0.1383(3) 0.17473(16) 0.0617(8) Uani 1 1 d . C2 C 0.0423(4) -0.2279(3) 0.20712(17) 0.0725(9) Uani 1 1 d . C3 C 0.1086(4) -0.2040(3) 0.27687(19) 0.0845(11) Uani 1 1 d . H3A H 0.1015 -0.2608 0.2997 0.101 Uiso 1 1 calc R C4 C 0.1842(4) -0.1018(3) 0.31440(18) 0.0791(10) Uani 1 1 d . C5 C 0.1988(4) -0.0201(3) 0.27789(17) 0.0738(9) Uani 1 1 d . H5A H 0.2539 0.0483 0.3004 0.089 Uiso 1 1 calc R C6 C 0.1337(3) -0.0370(3) 0.20837(15) 0.0604(8) Uani 1 1 d . C7 C 0.1514(3) 0.0555(2) 0.17005(16) 0.0607(8) Uani 1 1 d . H7A H 0.1439 0.0194 0.1160 0.073 Uiso 1 1 calc R C8 C 0.0408(3) 0.1225(2) 0.18675(15) 0.0596(8) Uani 1 1 d . C9 C 0.0307(4) 0.1826(3) 0.26089(17) 0.0750(10) Uani 1 1 d . H9A H 0.0912 0.1785 0.2973 0.090 Uiso 1 1 calc R C10 C -0.0637(5) 0.2473(3) 0.28253(18) 0.0859(11) Uani 1 1 d . C11 C -0.1524(4) 0.2508(3) 0.22660(19) 0.0787(10) Uani 1 1 d . H11A H -0.2169 0.2949 0.2402 0.094 Uiso 1 1 calc R C12 C -0.1513(3) 0.1928(2) 0.15168(16) 0.0609(8) Uani 1 1 d . C13 C -0.0506(3) 0.1283(2) 0.13132(14) 0.0561(8) Uani 1 1 d . C14 C -0.0270(5) -0.3482(3) 0.1675(2) 0.0884(12) Uani 1 1 d . C15 C 0.0381(6) -0.3890(4) 0.0949(3) 0.1311(19) Uani 1 1 d . H15A H 0.0333 -0.3402 0.0645 0.197 Uiso 1 1 calc R H15B H -0.0082 -0.4626 0.0688 0.197 Uiso 1 1 calc R H15C H 0.1308 -0.3902 0.1053 0.197 Uiso 1 1 calc R C16 C -0.1768(6) -0.3591(4) 0.1488(3) 0.140(2) Uani 1 1 d . H16A H -0.1884 -0.3101 0.1195 0.210 Uiso 1 1 calc R H16B H -0.2225 -0.3399 0.1943 0.210 Uiso 1 1 calc R H16C H -0.2138 -0.4343 0.1208 0.210 Uiso 1 1 calc R C17 C -0.0174(6) -0.4276(4) 0.2142(3) 0.1290(18) Uani 1 1 d . H17A H 0.0755 -0.4245 0.2270 0.194 Uiso 1 1 calc R H17B H -0.0575 -0.5019 0.1858 0.194 Uiso 1 1 calc R H17C H -0.0643 -0.4065 0.2590 0.194 Uiso 1 1 calc R C18 C 0.2441(6) -0.0784(4) 0.3950(2) 0.1096(15) Uani 1 1 d . C19 C 0.1599(15) -0.0130(18) 0.4468(4) 0.269(10) Uani 0.70 1 d P H19A H 0.1929 -0.0005 0.4975 0.403 Uiso 0.70 1 calc PR H19B H 0.0684 -0.0530 0.4401 0.403 Uiso 0.70 1 calc PR H19C H 0.1634 0.0571 0.4367 0.403 Uiso 0.70 1 calc PR C19' C 0.149(2) -0.134(2) 0.4387(8) 0.140(9) Uani 0.30 1 d P H19D H 0.1742 -0.1025 0.4911 0.209 Uiso 0.30 1 calc PR H19E H 0.1496 -0.2117 0.4244 0.209 Uiso 0.30 1 calc PR H19F H 0.0594 -0.1227 0.4292 0.209 Uiso 0.30 1 calc PR C20 C 0.3080(14) -0.1762(8) 0.4013(5) 0.285(7) Uani 1 1 d . H20A H 0.3455 -0.1611 0.4514 0.427 Uiso 1 1 calc R H20B H 0.3781 -0.1857 0.3668 0.427 Uiso 1 1 calc R H20C H 0.2404 -0.2428 0.3896 0.427 Uiso 1 1 calc R C21 C 0.3679(9) 0.0073(9) 0.4103(4) 0.244(5) Uani 1 1 d . H21A H 0.4033 0.0192 0.4604 0.366 Uiso 1 1 calc R H21B H 0.3477 0.0753 0.4049 0.366 Uiso 1 1 calc R H21C H 0.4335 -0.0167 0.3756 0.366 Uiso 1 1 calc R C22 C 0.2915(4) 0.1311(3) 0.1881(2) 0.0862(11) Uani 1 1 d . H22A H 0.2982 0.1872 0.1623 0.129 Uiso 1 1 calc R H22B H 0.3595 0.0876 0.1722 0.129 Uiso 1 1 calc R H22C H 0.3043 0.1659 0.2410 0.129 Uiso 1 1 calc R C23 C -0.0752(7) 0.3155(4) 0.3647(2) 0.1229(18) Uani 1 1 d . C24 C -0.0555(12) 0.4340(5) 0.3705(3) 0.251(5) Uani 1 1 d . H24A H 0.0332 0.4587 0.3561 0.377 Uiso 1 1 calc R H24B H -0.0656 0.4750 0.4212 0.377 Uiso 1 1 calc R H24C H -0.1214 0.4461 0.3380 0.377 Uiso 1 1 calc R C25 C -0.2213(10) 0.2842(7) 0.3891(3) 0.216(4) Uani 1 1 d . H25A H -0.2841 0.3017 0.3576 0.324 Uiso 1 1 calc R H25B H -0.2276 0.3254 0.4401 0.324 Uiso 1 1 calc R H25C H -0.2420 0.2061 0.3845 0.324 Uiso 1 1 calc R C26 C 0.0111(8) 0.2841(5) 0.4184(2) 0.177(3) Uani 1 1 d . H26A H 0.1042 0.3028 0.4085 0.266 Uiso 1 1 calc R H26B H -0.0130 0.2056 0.4120 0.266 Uiso 1 1 calc R H26C H -0.0029 0.3237 0.4688 0.266 Uiso 1 1 calc R C27 C -0.2562(3) 0.1992(3) 0.09438(19) 0.0720(9) Uani 1 1 d . C28 C -0.1892(4) 0.2504(4) 0.0356(2) 0.1007(13) Uani 1 1 d . H28A H -0.1249 0.2077 0.0113 0.151 Uiso 1 1 calc R H28B H -0.1441 0.3253 0.0593 0.151 Uiso 1 1 calc R H28C H -0.2566 0.2504 -0.0009 0.151 Uiso 1 1 calc R C29 C -0.3568(4) 0.2736(4) 0.1313(3) 0.1118(14) Uani 1 1 d . H29A H -0.4017 0.2449 0.1690 0.168 Uiso 1 1 calc R H29B H -0.4222 0.2739 0.0939 0.168 Uiso 1 1 calc R H29C H -0.3088 0.3480 0.1537 0.168 Uiso 1 1 calc R C30 C -0.3412(5) 0.0847(4) 0.0553(3) 0.1186(16) Uani 1 1 d . H30A H -0.2831 0.0354 0.0316 0.178 Uiso 1 1 calc R H30B H -0.4028 0.0915 0.0183 0.178 Uiso 1 1 calc R H30C H -0.3909 0.0557 0.0915 0.178 Uiso 1 1 calc R C31 C -0.4707(8) -0.1429(11) 0.2036(5) 0.265(6) Uani 1 1 d . H31A H -0.4854 -0.1835 0.2407 0.318 Uiso 1 1 calc R H31B H -0.4946 -0.0712 0.2260 0.318 Uiso 1 1 calc R C32 C -0.5562(8) -0.1923(8) 0.1514(5) 0.220(4) Uani 1 1 d . H32A H -0.6448 -0.1920 0.1696 0.330 Uiso 1 1 calc R H32B H -0.5442 -0.2675 0.1314 0.330 Uiso 1 1 calc R H32C H -0.5456 -0.1554 0.1128 0.330 Uiso 1 1 calc R C33 C -0.2605(7) -0.0321(5) 0.2561(3) 0.144(2) Uani 1 1 d . H33A H -0.1799 0.0030 0.2374 0.173 Uiso 1 1 calc R H33B H -0.3174 0.0227 0.2715 0.173 Uiso 1 1 calc R C34 C -0.2229(7) -0.0619(6) 0.3194(3) 0.157(2) Uani 1 1 d . H34A H -0.1771 0.0031 0.3567 0.235 Uiso 1 1 calc R H34B H -0.1641 -0.1143 0.3054 0.235 Uiso 1 1 calc R H34C H -0.3020 -0.0949 0.3394 0.235 Uiso 1 1 calc R C35 C -0.2610(4) -0.2056(3) -0.00567(19) 0.0819(11) Uani 1 1 d . H35A H -0.305(4) -0.163(3) -0.035(2) 0.098 Uiso 1 1 d . H35B H -0.334(4) -0.293(3) -0.008(2) 0.098 Uiso 1 1 d . C36 C -0.2293(6) -0.3193(4) -0.0607(3) 0.1155(15) Uani 1 1 d . H36A H -0.1669 -0.2989 -0.0961 0.139 Uiso 1 1 calc R H36B H -0.1820 -0.3532 -0.0307 0.139 Uiso 1 1 calc R C37 C -0.3352(9) -0.4020(6) -0.1023(5) 0.194(3) Uani 1 1 d . H37A H -0.2977 -0.4499 -0.1437 0.233 Uiso 1 1 calc R H37B H -0.3961 -0.3664 -0.1233 0.233 Uiso 1 1 calc R C38 C -0.4123(14) -0.4701(9) -0.0613(10) 0.387(11) Uani 1 1 d . H38A H -0.4846 -0.5211 -0.0935 0.580 Uiso 1 1 calc R H38B H -0.4487 -0.4238 -0.0195 0.580 Uiso 1 1 calc R H38C H -0.3550 -0.5110 -0.0437 0.580 Uiso 1 1 calc R C39 C -0.465(3) -0.476(2) 0.3105(9) 0.52(2) Uani 1 1 d . C40 C -0.3398(19) -0.3534(16) 0.3954(15) 0.410(12) Uani 1 1 d . C41 C -0.526(3) -0.418(2) 0.4229(18) 0.71(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 Mg 0.0794(7) 0.0578(6) 0.0336(5) 0.0143(4) -0.0016(4) -0.0081(5) Li 0.098(4) 0.100(4) 0.062(3) 0.032(3) 0.005(3) -0.009(3) O1 0.0890(15) 0.0651(13) 0.0417(11) 0.0208(10) -0.0050(10) -0.0057(11) O2 0.0746(13) 0.0573(11) 0.0283(9) 0.0079(8) -0.0009(9) -0.0049(9) O3 0.102(2) 0.145(3) 0.0774(19) 0.0332(18) 0.0150(16) -0.0104(18) C1 0.076(2) 0.0684(19) 0.0376(15) 0.0174(14) 0.0023(14) 0.0029(16) C2 0.099(3) 0.071(2) 0.0494(18) 0.0279(16) 0.0038(17) 0.0060(18) C3 0.116(3) 0.089(3) 0.058(2) 0.0385(19) 0.005(2) 0.014(2) C4 0.099(3) 0.097(3) 0.0461(18) 0.0264(18) -0.0021(18) 0.021(2) C5 0.087(2) 0.084(2) 0.0458(17) 0.0172(16) -0.0069(16) 0.0071(18) C6 0.071(2) 0.0702(19) 0.0382(15) 0.0174(14) 0.0022(14) 0.0060(15) C7 0.075(2) 0.0623(18) 0.0373(15) 0.0115(13) -0.0038(14) -0.0027(15) C8 0.084(2) 0.0535(16) 0.0343(14) 0.0114(12) -0.0014(14) -0.0032(15) C9 0.115(3) 0.068(2) 0.0349(15) 0.0066(15) -0.0075(17) 0.011(2) C10 0.144(4) 0.071(2) 0.0371(17) 0.0048(16) 0.005(2) 0.023(2) C11 0.113(3) 0.069(2) 0.0536(19) 0.0145(16) 0.0168(19) 0.0207(19) C12 0.074(2) 0.0563(17) 0.0456(16) 0.0133(13) 0.0050(15) -0.0029(15) C13 0.075(2) 0.0515(16) 0.0332(14) 0.0097(12) 0.0038(14) -0.0068(14) C14 0.125(3) 0.072(2) 0.067(2) 0.0316(19) -0.003(2) -0.005(2) C15 0.218(6) 0.079(3) 0.087(3) 0.019(2) 0.026(4) 0.012(3) C16 0.167(5) 0.089(3) 0.150(5) 0.054(3) -0.030(4) -0.040(3) C17 0.200(5) 0.084(3) 0.110(4) 0.055(3) -0.008(3) 0.002(3) C18 0.143(4) 0.136(4) 0.053(2) 0.038(2) -0.018(3) 0.020(3) C19 0.257(15) 0.53(3) 0.030(3) -0.007(9) 0.001(6) 0.227(19) C19' 0.168(18) 0.21(2) 0.028(7) 0.051(11) -0.011(9) -0.032(17) C20 0.448(18) 0.253(10) 0.175(8) 0.054(7) -0.158(11) 0.138(11) C21 0.243(9) 0.341(12) 0.113(5) 0.106(6) -0.105(6) -0.094(9) C22 0.085(2) 0.093(3) 0.073(2) 0.034(2) -0.0106(19) -0.017(2) C23 0.225(6) 0.108(3) 0.039(2) 0.009(2) 0.012(3) 0.058(4) C24 0.597(18) 0.087(4) 0.060(3) -0.012(3) -0.001(6) 0.092(7) C25 0.332(11) 0.224(8) 0.086(4) 0.020(5) 0.091(6) 0.071(8) C26 0.347(10) 0.142(5) 0.043(2) 0.002(3) -0.011(4) 0.088(5) C27 0.072(2) 0.071(2) 0.067(2) 0.0178(17) 0.0000(17) 0.0025(17) C28 0.112(3) 0.117(3) 0.082(3) 0.046(2) -0.010(2) 0.016(3) C29 0.097(3) 0.121(4) 0.113(4) 0.025(3) 0.006(3) 0.026(3) C30 0.106(3) 0.087(3) 0.136(4) 0.012(3) -0.041(3) -0.014(2) C31 0.108(5) 0.464(17) 0.144(7) 0.024(9) 0.023(5) -0.048(7) C32 0.135(6) 0.301(11) 0.167(7) 0.007(7) -0.009(5) -0.012(6) C33 0.179(5) 0.142(5) 0.086(4) 0.008(3) 0.021(4) 0.004(4) C34 0.164(5) 0.185(6) 0.104(4) 0.026(4) -0.006(4) 0.015(4) C35 0.097(3) 0.080(2) 0.058(2) 0.0247(18) -0.0130(19) -0.017(2) C36 0.144(4) 0.094(3) 0.091(3) 0.011(3) -0.022(3) 0.003(3) C37 0.205(7) 0.117(5) 0.221(9) 0.000(5) -0.053(6) 0.005(5) C38 0.319(16) 0.207(12) 0.61(3) 0.175(16) -0.129(17) -0.100(11) C39 0.92(6) 0.62(4) 0.225(14) 0.177(18) 0.22(2) 0.58(4) C40 0.44(2) 0.37(2) 0.62(3) 0.35(2) 0.23(3) 0.26(2) C41 0.93(5) 0.66(4) 1.01(6) 0.67(4) 0.75(5) 0.64(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O1 Mg O2 135.09(10) . 2 O1 Mg O2 109.63(9) . . O2 Mg O2 82.41(8) 2 . O1 Mg C35 94.97(12) . . O2 Mg C35 115.04(11) 2 . O2 Mg C35 122.65(14) . . O1 Mg Mg 133.80(8) . 2 O2 Mg Mg 41.54(6) 2 2 O2 Mg Mg 40.86(5) . 2 C35 Mg Mg 129.82(12) . 2 O1 Li O3 131.4(4) . . O1 Li C35 94.7(3) . . O3 Li C35 125.0(4) . . C1 O1 Li 117.8(3) . . C1 O1 Mg 148.90(19) . . Li O1 Mg 85.6(2) . . C13 O2 Mg 135.14(16) . 2 C13 O2 Mg 122.41(16) . . Mg O2 Mg 97.59(8) 2 . C31 O3 C33 112.6(5) . . C31 O3 Li 133.4(5) . . C33 O3 Li 113.7(4) . . O1 C1 C6 119.7(3) . . O1 C1 C2 120.8(3) . . C6 C1 C2 119.5(3) . . C3 C2 C1 117.1(3) . . C3 C2 C14 119.2(3) . . C1 C2 C14 123.6(3) . . C4 C3 C2 124.2(3) . . C4 C3 H3A 117.9 . . C2 C3 H3A 117.9 . . C3 C4 C5 116.9(3) . . C3 C4 C18 121.3(3) . . C5 C4 C18 121.7(4) . . C4 C5 C6 122.1(3) . . C4 C5 H5A 118.9 . . C6 C5 H5A 118.9 . . C5 C6 C1 119.5(3) . . C5 C6 C7 120.7(3) . . C1 C6 C7 119.8(2) . . C8 C7 C6 112.1(2) . . C8 C7 C22 111.2(3) . . C6 C7 C22 112.6(3) . . C8 C7 H7A 106.9 . . C6 C7 H7A 106.9 . . C22 C7 H7A 106.9 . . C9 C8 C13 118.8(3) . . C9 C8 C7 117.9(3) . . C13 C8 C7 123.4(3) . . C10 C9 C8 123.1(3) . . C10 C9 H9A 118.4 . . C8 C9 H9A 118.4 . . C9 C10 C11 116.6(3) . . C9 C10 C23 123.6(4) . . C11 C10 C23 119.7(4) . . C12 C11 C10 124.4(4) . . C12 C11 H11A 117.8 . . C10 C11 H11A 117.8 . . C11 C12 C13 117.3(3) . . C11 C12 C27 120.5(3) . . C13 C12 C27 122.2(3) . . O2 C13 C8 118.4(3) . . O2 C13 C12 121.8(3) . . C8 C13 C12 119.8(3) . . C15 C14 C16 107.5(4) . . C15 C14 C17 108.0(4) . . C16 C14 C17 106.2(4) . . C15 C14 C2 109.4(3) . . C16 C14 C2 112.6(4) . . C17 C14 C2 112.9(3) . . C14 C15 H15A 109.5 . . C14 C15 H15B 109.5 . . H15A C15 H15B 109.5 . . C14 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 . . C14 C17 H17A 109.5 . . C14 C17 H17B 109.5 . . H17A C17 H17B 109.5 . . C14 C17 H17C 109.5 . . H17A C17 H17C 109.5 . . H17B C17 H17C 109.5 . . C21 C18 C19' 137.1(7) . . C21 C18 C19 96.9(10) . . C19' C18 C19 60.7(11) . . C21 C18 C20 97.8(7) . . C19' C18 C20 76.8(13) . . C19 C18 C20 130.4(8) . . C21 C18 C4 111.4(4) . . C19' C18 C4 110.3(7) . . C19 C18 C4 108.1(5) . . C20 C18 C4 109.8(5) . . C18 C19 H19A 109.5 . . C18 C19 H19B 109.5 . . H19A C19 H19B 109.5 . . C18 C19 H19C 109.5 . . H19A C19 H19C 109.5 . . H19B C19 H19C 109.5 . . C18 C19' H19D 109.5 . . C18 C19' H19E 109.5 . . H19D C19' H19E 109.5 . . C18 C19' H19F 109.5 . . H19D C19' H19F 109.5 . . H19E C19' H19F 109.5 . . C18 C20 H20A 109.5 . . C18 C20 H20B 109.5 . . H20A C20 H20B 109.5 . . C18 C20 H20C 109.5 . . H20A C20 H20C 109.5 . . H20B C20 H20C 109.5 . . C18 C21 H21A 109.5 . . C18 C21 H21B 109.5 . . H21A C21 H21B 109.5 . . C18 C21 H21C 109.5 . . H21A C21 H21C 109.5 . . H21B C21 H21C 109.5 . . C7 C22 H22A 109.5 . . C7 C22 H22B 109.5 . . H22A C22 H22B 109.5 . . C7 C22 H22C 109.5 . . H22A C22 H22C 109.5 . . H22B C22 H22C 109.5 . . C24 C23 C26 116.0(5) . . C24 C23 C10 110.3(4) . . C26 C23 C10 111.4(4) . . C24 C23 C25 105.3(6) . . C26 C23 C25 103.6(5) . . C10 C23 C25 109.7(5) . . C23 C24 H24A 109.5 . . C23 C24 H24B 109.5 . . H24A C24 H24B 109.5 . . C23 C24 H24C 109.5 . . H24A C24 H24C 109.5 . . H24B C24 H24C 109.5 . . C23 C25 H25A 109.5 . . C23 C25 H25B 109.5 . . H25A C25 H25B 109.5 . . C23 C25 H25C 109.5 . . H25A C25 H25C 109.5 . . H25B C25 H25C 109.5 . . C23 C26 H26A 109.5 . . C23 C26 H26B 109.5 . . H26A C26 H26B 109.5 . . C23 C26 H26C 109.5 . . H26A C26 H26C 109.5 . . H26B C26 H26C 109.5 . . C28 C27 C12 111.1(3) . . C28 C27 C30 109.2(3) . . C12 C27 C30 111.8(3) . . C28 C27 C29 106.2(3) . . C12 C27 C29 112.0(3) . . C30 C27 C29 106.3(3) . . C27 C28 H28A 109.5 . . C27 C28 H28B 109.5 . . H28A C28 H28B 109.5 . . C27 C28 H28C 109.5 . . H28A C28 H28C 109.5 . . H28B C28 H28C 109.5 . . C27 C29 H29A 109.5 . . C27 C29 H29B 109.5 . . H29A C29 H29B 109.5 . . C27 C29 H29C 109.5 . . H29A C29 H29C 109.5 . . H29B C29 H29C 109.5 . . C27 C30 H30A 109.5 . . C27 C30 H30B 109.5 . . H30A C30 H30B 109.5 . . C27 C30 H30C 109.5 . . H30A C30 H30C 109.5 . . H30B C30 H30C 109.5 . . C32 C31 O3 124.8(8) . . C32 C31 H31A 106.1 . . O3 C31 H31A 106.1 . . C32 C31 H31B 106.1 . . O3 C31 H31B 106.1 . . H31A C31 H31B 106.3 . . C31 C32 H32A 109.5 . . C31 C32 H32B 109.5 . . H32A C32 H32B 109.5 . . C31 C32 H32C 109.5 . . H32A C32 H32C 109.5 . . H32B C32 H32C 109.5 . . C34 C33 O3 115.2(5) . . C34 C33 H33A 108.5 . . O3 C33 H33A 108.5 . . C34 C33 H33B 108.5 . . O3 C33 H33B 108.5 . . H33A C33 H33B 107.5 . . C33 C34 H34A 109.5 . . C33 C34 H34B 109.5 . . H34A C34 H34B 109.5 . . C33 C34 H34C 109.5 . . H34A C34 H34C 109.5 . . H34B C34 H34C 109.5 . . C36 C35 Mg 104.6(3) . . C36 C35 Li 115.8(3) . . Mg C35 Li 71.88(19) . . C36 C35 H35A 111(2) . . Mg C35 H35A 101(2) . . Li C35 H35A 133(2) . . C36 C35 H35B 60.5(18) . . Mg C35 H35B 148.2(17) . . Li C35 H35B 89.1(18) . . H35A C35 H35B 111(3) . . C37 C36 C35 120.2(5) . . C37 C36 H35B 83.1(15) . . C35 C36 H35B 46.1(15) . . C37 C36 H36A 107.3 . . C35 C36 H36A 107.3 . . H35B C36 H36A 150.1 . . C37 C36 H36B 107.3 . . C35 C36 H36B 107.3 . . H35B C36 H36B 96.0 . . H36A C36 H36B 106.9 . . C36 C37 C38 115.6(9) . . C36 C37 H37A 108.4 . . C38 C37 H37A 108.4 . . C36 C37 H37B 108.4 . . C38 C37 H37B 108.4 . . H37A C37 H37B 107.4 . . C37 C38 H38A 109.5 . . C37 C38 H38B 109.5 . . H38A C38 H38B 109.5 . . C37 C38 H38C 109.5 . . H38A C38 H38C 109.5 . . H38B C38 H38C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mg O1 1.962(2) . Mg O2 1.9831(19) 2 Mg O2 2.010(2) . Mg C35 2.175(4) . Mg Mg 3.0045(18) 2 Li O1 1.873(7) . Li O3 1.928(8) . Li C35 2.263(7) . O1 C1 1.357(3) . O2 C13 1.374(3) . O2 Mg 1.9831(19) 2 O3 C31 1.411(7) . O3 C33 1.430(6) . C1 C6 1.395(4) . C1 C2 1.427(4) . C2 C3 1.389(5) . C2 C14 1.539(5) . C3 C4 1.378(5) . C3 H3A 0.9300 . C4 C5 1.384(5) . C4 C18 1.547(5) . C5 C6 1.395(4) . C5 H5A 0.9300 . C6 C7 1.527(4) . C7 C8 1.513(5) . C7 C22 1.539(4) . C7 H7A 0.9800 . C8 C9 1.397(4) . C8 C13 1.410(4) . C9 C10 1.366(5) . C9 H9A 0.9300 . C10 C11 1.388(5) . C10 C23 1.555(5) . C11 C12 1.388(4) . C11 H11A 0.9300 . C12 C13 1.414(4) . C12 C27 1.531(5) . C14 C15 1.509(6) . C14 C16 1.526(7) . C14 C17 1.525(5) . C15 H15A 0.9600 . C15 H15B 0.9600 . C15 H15C 0.9600 . C16 H16A 0.9600 . C16 H16B 0.9600 . C16 H16C 0.9600 . C17 H17A 0.9600 . C17 H17B 0.9600 . C17 H17C 0.9600 . C18 C21 1.472(8) . C18 C19' 1.474(17) . C18 C19 1.476(10) . C18 C20 1.540(9) . C19 H19A 0.9600 . C19 H19B 0.9600 . C19 H19C 0.9600 . C19' H19D 0.9600 . C19' H19E 0.9600 . C19' H19F 0.9600 . C20 H20A 0.9600 . C20 H20B 0.9600 . C20 H20C 0.9600 . C21 H21A 0.9600 . C21 H21B 0.9600 . C21 H21C 0.9600 . C22 H22A 0.9600 . C22 H22B 0.9600 . C22 H22C 0.9600 . C23 C24 1.464(7) . C23 C26 1.506(7) . C23 C25 1.561(9) . C24 H24A 0.9600 . C24 H24B 0.9600 . C24 H24C 0.9600 . C25 H25A 0.9600 . C25 H25B 0.9600 . C25 H25C 0.9600 . C26 H26A 0.9600 . C26 H26B 0.9600 . C26 H26C 0.9600 . C27 C28 1.527(5) . C27 C30 1.532(5) . C27 C29 1.553(5) . C28 H28A 0.9600 . C28 H28B 0.9600 . C28 H28C 0.9600 . C29 H29A 0.9600 . C29 H29B 0.9600 . C29 H29C 0.9600 . C30 H30A 0.9600 . C30 H30B 0.9600 . C30 H30C 0.9600 . C31 C32 1.242(8) . C31 H31A 0.9700 . C31 H31B 0.9700 . C32 H32A 0.9600 . C32 H32B 0.9600 . C32 H32C 0.9600 . C33 C34 1.410(8) . C33 H33A 0.9700 . C33 H33B 0.9700 . C34 H34A 0.9600 . C34 H34B 0.9600 . C34 H34C 0.9600 . C35 C36 1.616(6) . C35 H35A 1.02(4) . C35 H35B 1.21(4) . C36 C37 1.409(8) . C36 H35B 1.47(4) . C36 H36A 0.9700 . C36 H36B 0.9700 . C37 C38 1.441(16) . C37 H37A 0.9700 . C37 H37B 0.9700 . C38 H38A 0.9600 . C38 H38B 0.9600 . C38 H38C 0.9600 . C40 C41 2.03(3) .