# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 182/1629 data_test _audit_creation_method SHELXL-97 _publ_contact_author_name 'Alan Kennedy' _publ_contact_author_address ; Dept. of P & A Chemistry University of Strathclyde 295 Cathedral St Glagow G1 1XL ; _publ_contact_author_email 'a.r.kennedy@ccsun.strath.ac.uk' _publ_contact_author_phone '0141 548 2016' _publ_contact_letter ; Dear Sir, The following CIF file comprises the supplementary data for the paper " Synthesis and structural characterisation of a tetrameric magnesium bisenolate solvated by ketone: an intermediate in the aladol addition reaction by JF Allan, KW Henderson, AR Kennedy & SJ Teat" which has been sent to you for consideration for publication. If there are any problems with the CIF file or its transmission please contact me. Yours Sincerely Alan Kennedy ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C124 H148 Mg4 O10' _chemical_formula_weight 1895.66 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' '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.8142(7) _cell_length_b 11.8617(7) _cell_length_c 20.5469(13) _cell_angle_alpha 74.844(2) _cell_angle_beta 84.437(2) _cell_angle_gamma 83.078(2) _cell_volume 2752.5(3) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 8416 _cell_measurement_theta_min 3.05 _cell_measurement_theta_max 29.29 _exptl_crystal_description colourless _exptl_crystal_colour plate _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.144 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1020 _exptl_absorpt_coefficient_mu 0.091 _exptl_absorpt_correction_type sadabs _exptl_absorpt_correction_T_min 0.9838 _exptl_absorpt_correction_T_max 0.9982 _exptl_special_details ; A standard Station 9.8 experiment was performed. For further details see Clegg et al. J. Chem. Soc. Dalton Trans. 1998, 3037. Decay of the incident beam was corrected using SADABS (Sheldrick 1997, a program for Scaling and Correction of Area Detector Data) and is given under _diffrn_standards_decay_% . Diffraction past 2theta of 45 \% was very weak. ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.68840 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'SRS Daresbury Station 9.8' _diffrn_radiation_monochromator 'Si111' _diffrn_measurement_device_type 'Brucker SMART CCD' _diffrn_measurement_method '\w rotations with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 38.14 _diffrn_reflns_number 10156 _diffrn_reflns_av_R_equivalents 0.0425 _diffrn_reflns_av_sigmaI/netI 0.1115 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 22.50 _reflns_number_total 7669 _reflns_number_gt 4952 _reflns_threshold_expression 'I>2sigma(I)' _computing_data_collection 'SMART (Siemens, 1995)' _computing_cell_refinement 'local program' _computing_data_reduction 'SAINT (Siemens, 1995)' _computing_structure_solution 'SHELXS (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP II' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0995P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7669 _refine_ls_number_parameters 637 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0960 _refine_ls_R_factor_gt 0.0680 _refine_ls_wR_factor_ref 0.1823 _refine_ls_wR_factor_gt 0.1740 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 1.002 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mg1 Mg 0.42414(11) 0.75706(11) 0.30416(6) 0.0244(3) Uani 1 d . . . Mg2 Mg 0.46105(10) 0.58983(10) 0.43838(6) 0.0181(3) Uani 1 d . . . O1 O 0.3032(2) 0.8942(2) 0.29076(13) 0.0309(7) Uani 1 d . . . O2 O 0.5068(3) 0.7555(3) 0.22343(13) 0.0374(7) Uani 1 d . . . O3 O 0.3709(2) 0.6065(2) 0.36007(12) 0.0223(6) Uani 1 d . . . O4 O 0.4983(2) 0.7473(2) 0.38758(12) 0.0237(6) Uani 1 d . . . O5 O 0.5714(2) 0.4489(2) 0.46323(11) 0.0184(5) Uani 1 d . . . C6 C 0.2643(4) 0.9673(3) 0.24157(19) 0.0269(9) Uani 1 d . . . C7 C 0.2771(4) 0.9413(4) 0.1742(2) 0.0421(11) Uani 1 d . . . H7A H 0.3578 0.9396 0.1577 0.063 Uiso 1 calc R . . H7B H 0.2321 1.0023 0.1424 0.063 Uiso 1 calc R . . H7C H 0.2499 0.8649 0.1780 0.063 Uiso 1 calc R . . C8 C 0.2003(3) 1.0782(3) 0.25059(19) 0.0269(9) Uani 1 d . . . C9 C 0.2343(4) 1.1867(4) 0.2122(2) 0.0294(9) Uani 1 d . . . C10 C 0.1722(4) 1.2882(4) 0.2237(2) 0.0375(10) Uani 1 d . . . H10 H 0.1964 1.3624 0.2001 0.045 Uiso 1 calc R . . C11 C 0.0761(4) 1.2843(4) 0.2685(2) 0.0359(10) Uani 1 d . . . C12 C 0.0446(4) 1.1771(4) 0.3042(2) 0.0367(10) Uani 1 d . . . H12 H -0.0211 1.1741 0.3349 0.044 Uiso 1 calc R . . C13 C 0.1047(4) 1.0723(4) 0.2974(2) 0.0370(10) Uani 1 d . . . C14 C 0.3348(4) 1.1983(4) 0.1609(2) 0.0418(11) Uani 1 d . . . H14A H 0.3112 1.1912 0.1178 0.063 Uiso 1 calc R . . H14B H 0.3957 1.1363 0.1769 0.063 Uiso 1 calc R . . H14C H 0.3630 1.2752 0.1545 0.063 Uiso 1 calc R . . C15 C 0.0082(5) 1.3948(4) 0.2781(3) 0.0538(14) Uani 1 d . . . H15A H 0.0427 1.4629 0.2487 0.081 Uiso 0.50 calc PR . . H15B H 0.0081 1.3975 0.3253 0.081 Uiso 0.50 calc PR . . H15C H -0.0705 1.3961 0.2664 0.081 Uiso 0.50 calc PR . . H15D H -0.0558 1.3748 0.3116 0.081 Uiso 0.50 calc PR . . H15E H -0.0212 1.4402 0.2350 0.081 Uiso 0.50 calc PR . . H15F H 0.0574 1.4416 0.2939 0.081 Uiso 0.50 calc PR . . C16 C 0.0652(5) 0.9578(4) 0.3385(3) 0.0563(14) Uani 1 d . . . H16A H 0.1154 0.9240 0.3755 0.084 Uiso 1 calc R . . H16B H 0.0678 0.9034 0.3096 0.084 Uiso 1 calc R . . H16C H -0.0133 0.9711 0.3572 0.084 Uiso 1 calc R . . C17 C 0.5605(4) 0.8039(4) 0.1654(2) 0.0348(10) Uani 1 d . . . C18 C 0.5849(5) 0.9141(4) 0.1453(3) 0.0477(12) Uani 1 d . . . H18A H 0.5633 0.9657 0.1738 0.057 Uiso 1 calc R . . H18B H 0.6240 0.9416 0.1025 0.057 Uiso 1 calc R . . C19 C 0.5968(4) 0.7184(4) 0.12165(19) 0.0330(10) Uani 1 d . . . C20 C 0.5432(4) 0.7258(4) 0.0626(2) 0.0414(11) Uani 1 d . . . C21 C 0.5791(4) 0.6424(5) 0.0258(2) 0.0491(13) Uani 1 d . . . H21 H 0.5439 0.6473 -0.0147 0.059 Uiso 1 calc R . . C22 C 0.6650(5) 0.5526(5) 0.0469(3) 0.0561(15) Uani 1 d . . . C23 C 0.7154(4) 0.5483(4) 0.1046(3) 0.0497(13) Uani 1 d . . . H23 H 0.7746 0.4877 0.1191 0.060 Uiso 1 calc R . . C24 C 0.6837(4) 0.6289(4) 0.1428(2) 0.0395(11) Uani 1 d . . . C25 C 0.4481(5) 0.8197(5) 0.0378(2) 0.0546(14) Uani 1 d . . . H25A H 0.3899 0.8225 0.0749 0.082 Uiso 1 calc R . . H25B H 0.4136 0.8017 0.0007 0.082 Uiso 1 calc R . . H25C H 0.4791 0.8959 0.0218 0.082 Uiso 1 calc R . . C26 C 0.7031(6) 0.4661(7) 0.0045(4) 0.089(2) Uani 1 d . . . H26A H 0.7852 0.4673 -0.0078 0.133 Uiso 1 d R . . H26B H 0.6613 0.4880 -0.0366 0.133 Uiso 1 d R . . H26C H 0.6874 0.3870 0.0305 0.133 Uiso 1 d R . . C27 C 0.7438(5) 0.6203(5) 0.2048(3) 0.0538(13) Uani 1 d . . . H27A H 0.6914 0.5970 0.2449 0.081 Uiso 1 calc R . . H27B H 0.7692 0.6967 0.2031 0.081 Uiso 1 calc R . . H27C H 0.8101 0.5616 0.2072 0.081 Uiso 1 calc R . . C28 C 0.3076(3) 0.5350(3) 0.34096(18) 0.0231(8) Uani 1 d . . . C29 C 0.3025(4) 0.4232(4) 0.3727(2) 0.0381(11) Uani 1 d . . . H29A H 0.3449 0.3893 0.4113 0.046 Uiso 1 calc R . . H29B H 0.2564 0.3769 0.3570 0.046 Uiso 1 calc R . . C30 C 0.2429(3) 0.5911(3) 0.27993(19) 0.0240(8) Uani 1 d . . . C31 C 0.1352(3) 0.6519(3) 0.2886(2) 0.0267(9) Uani 1 d . . . C32 C 0.0717(4) 0.7003(4) 0.2324(2) 0.0373(10) Uani 1 d . . . H32 H -0.0006 0.7426 0.2381 0.045 Uiso 1 calc R . . C33 C 0.1109(4) 0.6886(4) 0.1690(2) 0.0425(11) Uani 1 d . . . C34 C 0.2177(4) 0.6294(4) 0.1613(2) 0.0376(11) Uani 1 d . . . H34 H 0.2458 0.6220 0.1176 0.045 Uiso 1 calc R . . C35 C 0.2853(3) 0.5805(3) 0.21536(19) 0.0267(9) Uani 1 d . . . C36 C 0.0869(4) 0.6581(4) 0.3579(2) 0.0371(10) Uani 1 d . . . H36A H 0.0125 0.7048 0.3546 0.056 Uiso 1 calc R . . H36B H 0.1392 0.6948 0.3784 0.056 Uiso 1 calc R . . H36C H 0.0776 0.5786 0.3858 0.056 Uiso 1 calc R . . C37 C 0.0373(6) 0.7347(6) 0.1097(3) 0.0756(19) Uani 1 d . . . H37A H -0.0074 0.6728 0.1056 0.113 Uiso 1 calc R . . H37B H 0.0861 0.7593 0.0682 0.113 Uiso 1 calc R . . H37C H -0.0146 0.8020 0.1168 0.113 Uiso 1 calc R . . C38 C 0.3991(4) 0.5130(4) 0.2054(2) 0.0381(11) Uani 1 d . . . H38A H 0.4174 0.5199 0.1570 0.057 Uiso 1 calc R . . H38B H 0.3956 0.4301 0.2291 0.057 Uiso 1 calc R . . H38C H 0.4583 0.5449 0.2235 0.057 Uiso 1 calc R . . C39 C 0.5535(3) 0.8275(3) 0.40602(18) 0.0224(8) Uani 1 d . . . C40 C 0.5878(4) 0.8088(4) 0.4667(2) 0.0380(11) Uani 1 d . . . H40A H 0.5744 0.7378 0.4995 0.046 Uiso 1 calc R . . H40B H 0.6261 0.8662 0.4782 0.046 Uiso 1 calc R . . C41 C 0.5717(3) 0.9373(3) 0.35251(19) 0.0236(8) Uani 1 d . . . C42 C 0.6723(3) 0.9435(4) 0.3101(2) 0.0295(9) Uani 1 d . . . C43 C 0.6909(4) 1.0486(4) 0.2633(2) 0.0361(10) Uani 1 d . . . H43 H 0.7595 1.0529 0.2349 0.043 Uiso 1 calc R . . C44 C 0.6138(4) 1.1467(4) 0.2563(2) 0.0353(10) Uani 1 d . . . C45 C 0.5141(4) 1.1398(4) 0.2981(2) 0.0314(9) Uani 1 d . . . H45 H 0.4594 1.2065 0.2937 0.038 Uiso 1 calc R . . C46 C 0.4930(4) 1.0372(4) 0.34629(19) 0.0283(9) Uani 1 d . . . C47 C 0.7598(4) 0.8383(4) 0.3149(2) 0.0427(11) Uani 1 d . . . H47A H 0.8225 0.8581 0.2804 0.064 Uiso 1 calc R . . H47B H 0.7238 0.7727 0.3078 0.064 Uiso 1 calc R . . H47C H 0.7899 0.8159 0.3598 0.064 Uiso 1 calc R . . C48 C 0.6363(5) 1.2594(5) 0.2038(3) 0.0579(14) Uani 1 d . . . H48A H 0.7113 1.2818 0.2093 0.087 Uiso 1 calc R . . H48B H 0.5770 1.3219 0.2097 0.087 Uiso 1 calc R . . H48C H 0.6353 1.2474 0.1585 0.087 Uiso 1 calc R . . C49 C 0.3858(4) 1.0352(4) 0.3932(2) 0.0363(10) Uani 1 d . . . H49A H 0.4057 1.0380 0.4380 0.054 Uiso 1 calc R . . H49B H 0.3503 0.9631 0.3971 0.054 Uiso 1 calc R . . H49C H 0.3321 1.1034 0.3750 0.054 Uiso 1 calc R . . C50 C 0.6413(3) 0.3978(3) 0.41902(18) 0.0214(8) Uani 1 d . . . C51 C 0.6107(4) 0.4008(4) 0.3589(2) 0.0408(11) Uani 1 d . . . H51A H 0.5385 0.4391 0.3447 0.049 Uiso 1 calc R . . H51B H 0.6607 0.3648 0.3294 0.049 Uiso 1 calc R . . C52 C 0.7542(3) 0.3421(3) 0.44248(17) 0.0189(8) Uani 1 d . . . C53 C 0.7857(3) 0.2206(3) 0.45011(18) 0.0223(8) Uani 1 d . . . C54 C 0.8967(3) 0.1765(3) 0.46781(19) 0.0273(9) Uani 1 d . . . H54 H 0.9176 0.0946 0.4745 0.033 Uiso 1 calc R . . C55 C 0.9771(3) 0.2450(3) 0.47611(18) 0.0236(8) Uani 1 d . . . C56 C 0.9446(3) 0.3643(3) 0.46773(19) 0.0250(9) Uani 1 d . . . H56 H 0.9989 0.4137 0.4729 0.030 Uiso 1 calc R . . C57 C 0.8341(3) 0.4133(3) 0.45187(19) 0.0282(9) Uani 1 d . . . C58 C 0.7064(3) 0.1402(4) 0.4383(2) 0.0318(10) Uani 1 d . . . H58A H 0.7031 0.1504 0.3896 0.048 Uiso 1 calc R . . H58B H 0.6298 0.1586 0.4583 0.048 Uiso 1 calc R . . H58C H 0.7341 0.0587 0.4594 0.048 Uiso 1 calc R . . C59 C 1.0973(4) 0.1946(4) 0.4914(2) 0.0373(10) Uani 1 d . . . H59A H 1.0960 0.1322 0.5335 0.056 Uiso 1 calc R . . H59B H 1.1411 0.2565 0.4963 0.056 Uiso 1 calc R . . H59C H 1.1330 0.1620 0.4543 0.056 Uiso 1 calc R . . C60 C 0.8044(4) 0.5440(4) 0.4422(3) 0.0403(11) Uani 1 d . . . H60A H 0.7612 0.5755 0.4019 0.060 Uiso 1 calc R . . H60B H 0.8749 0.5825 0.4366 0.060 Uiso 1 calc R . . H60C H 0.7580 0.5586 0.4819 0.060 Uiso 1 calc R . . C61 C -0.1083(5) 0.8539(9) -0.0352(3) 0.087(3) Uani 1 d . . . C62 C -0.0241(8) 0.9226(9) -0.0736(5) 0.113(3) Uani 1 d . . . H62 H -0.0211 1.0011 -0.0713 0.136 Uiso 1 calc R . . C63 C 0.0498(11) 0.8744(16) -0.1124(7) 0.171(6) Uani 1 d . . . H63 H 0.1070 0.9199 -0.1386 0.205 Uiso 1 calc R . . C64 C 0.0489(12) 0.7615(17) -0.1171(7) 0.162(5) Uani 1 d . . . H64 H 0.1027 0.7329 -0.1479 0.194 Uiso 1 calc R . . C65 C -0.0279(10) 0.6884(14) -0.0785(5) 0.145(5) Uani 1 d . . . H65 H -0.0270 0.6089 -0.0801 0.174 Uiso 1 calc R . . C66 C -0.1055(8) 0.7380(9) -0.0378(4) 0.101(3) Uani 1 d . . . H66 H -0.1601 0.6909 -0.0100 0.121 Uiso 1 calc R . . C67 C -0.1938(8) 0.9028(11) 0.0049(4) 0.138(4) Uani 1 d . . . H67A H -0.2638 0.9260 -0.0193 0.207 Uiso 1 calc R . . H67B H -0.1678 0.9718 0.0145 0.207 Uiso 1 calc R . . H67C H -0.2093 0.8444 0.0475 0.207 Uiso 1 calc R . . 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 Mg1 0.0322(8) 0.0195(7) 0.0194(6) -0.0017(5) -0.0091(5) 0.0047(6) Mg2 0.0197(7) 0.0163(6) 0.0168(6) -0.0022(5) -0.0059(5) 0.0043(5) O1 0.0414(17) 0.0240(15) 0.0252(14) -0.0057(13) -0.0098(12) 0.0098(13) O2 0.0460(19) 0.0396(18) 0.0228(15) -0.0079(14) 0.0010(13) 0.0075(14) O3 0.0265(15) 0.0201(13) 0.0221(13) -0.0074(11) -0.0110(11) 0.0019(11) O4 0.0326(16) 0.0167(13) 0.0210(13) -0.0025(11) -0.0103(11) 0.0019(11) O5 0.0180(14) 0.0165(12) 0.0181(12) -0.0033(11) -0.0011(10) 0.0056(10) C6 0.034(2) 0.021(2) 0.022(2) 0.0003(18) -0.0055(17) 0.0046(18) C7 0.063(3) 0.032(2) 0.031(2) -0.012(2) -0.017(2) 0.019(2) C8 0.034(2) 0.020(2) 0.024(2) -0.0031(17) -0.0078(17) 0.0045(17) C9 0.036(2) 0.026(2) 0.028(2) -0.0090(18) -0.0061(18) 0.0010(18) C10 0.048(3) 0.021(2) 0.040(2) -0.002(2) -0.015(2) 0.009(2) C11 0.041(3) 0.028(2) 0.042(3) -0.018(2) -0.006(2) 0.007(2) C12 0.042(3) 0.032(2) 0.033(2) -0.010(2) 0.007(2) 0.003(2) C13 0.047(3) 0.025(2) 0.036(2) -0.008(2) 0.005(2) 0.002(2) C14 0.046(3) 0.032(2) 0.045(3) -0.006(2) -0.002(2) 0.000(2) C15 0.057(3) 0.035(3) 0.068(3) -0.022(3) 0.000(3) 0.018(2) C16 0.068(4) 0.032(3) 0.056(3) -0.001(2) 0.023(3) 0.000(3) C17 0.040(3) 0.034(2) 0.028(2) -0.007(2) -0.0057(19) 0.003(2) C18 0.063(3) 0.036(3) 0.045(3) -0.012(2) -0.005(2) -0.004(2) C19 0.041(3) 0.035(2) 0.020(2) -0.0008(19) 0.0024(18) -0.006(2) C20 0.053(3) 0.044(3) 0.028(2) -0.011(2) 0.005(2) -0.012(2) C21 0.056(3) 0.064(3) 0.035(3) -0.027(3) 0.013(2) -0.019(3) C22 0.062(4) 0.062(4) 0.052(3) -0.034(3) 0.018(3) -0.010(3) C23 0.050(3) 0.042(3) 0.053(3) -0.015(3) 0.017(2) 0.001(2) C24 0.044(3) 0.040(3) 0.034(2) -0.011(2) 0.007(2) -0.004(2) C25 0.068(4) 0.059(3) 0.035(3) -0.007(3) -0.011(2) -0.005(3) C26 0.088(5) 0.106(6) 0.095(5) -0.076(5) 0.015(4) -0.002(4) C27 0.050(3) 0.054(3) 0.051(3) -0.012(3) -0.007(2) 0.017(3) C28 0.018(2) 0.026(2) 0.024(2) -0.0062(18) -0.0026(15) 0.0020(16) C29 0.045(3) 0.029(2) 0.038(2) 0.005(2) -0.022(2) -0.008(2) C30 0.028(2) 0.0186(19) 0.026(2) -0.0037(17) -0.0088(16) -0.0004(16) C31 0.025(2) 0.020(2) 0.035(2) -0.0076(18) -0.0071(17) 0.0005(17) C32 0.030(2) 0.031(2) 0.049(3) -0.006(2) -0.022(2) 0.0093(19) C33 0.053(3) 0.032(2) 0.041(3) -0.003(2) -0.028(2) 0.006(2) C34 0.064(3) 0.031(2) 0.020(2) -0.0088(19) -0.015(2) 0.002(2) C35 0.036(2) 0.019(2) 0.028(2) -0.0097(17) -0.0078(17) 0.0004(17) C36 0.039(3) 0.029(2) 0.037(2) -0.007(2) 0.008(2) 0.007(2) C37 0.094(5) 0.072(4) 0.060(4) -0.006(3) -0.057(3) 0.016(4) C38 0.042(3) 0.035(2) 0.037(2) -0.015(2) 0.004(2) 0.005(2) C39 0.020(2) 0.024(2) 0.025(2) -0.0087(17) -0.0089(16) 0.0056(16) C40 0.055(3) 0.021(2) 0.040(3) -0.006(2) -0.020(2) -0.002(2) C41 0.022(2) 0.023(2) 0.027(2) -0.0067(17) -0.0108(16) 0.0018(16) C42 0.030(2) 0.025(2) 0.035(2) -0.0102(19) -0.0037(18) 0.0006(18) C43 0.034(3) 0.031(2) 0.041(2) -0.006(2) 0.0024(19) -0.005(2) C44 0.045(3) 0.022(2) 0.038(2) -0.005(2) -0.005(2) -0.005(2) C45 0.041(3) 0.021(2) 0.031(2) -0.0072(19) -0.0086(19) 0.0052(18) C46 0.034(2) 0.028(2) 0.025(2) -0.0105(18) -0.0058(17) -0.0013(18) C47 0.034(3) 0.034(3) 0.054(3) -0.008(2) 0.000(2) 0.010(2) C48 0.062(4) 0.040(3) 0.063(3) -0.002(3) 0.006(3) -0.005(3) C49 0.042(3) 0.033(2) 0.031(2) -0.009(2) -0.0060(19) 0.012(2) C50 0.022(2) 0.0201(19) 0.0195(19) -0.0042(16) -0.0018(15) 0.0083(16) C51 0.037(3) 0.053(3) 0.033(2) -0.021(2) -0.0135(19) 0.023(2) C52 0.020(2) 0.0193(19) 0.0165(17) -0.0047(16) -0.0031(14) 0.0037(15) C53 0.024(2) 0.021(2) 0.0217(18) -0.0076(17) -0.0020(15) 0.0040(16) C54 0.030(2) 0.021(2) 0.029(2) -0.0087(18) -0.0014(17) 0.0068(17) C55 0.017(2) 0.027(2) 0.0252(19) -0.0064(17) -0.0033(15) 0.0059(16) C56 0.021(2) 0.027(2) 0.028(2) -0.0081(17) -0.0023(16) -0.0015(17) C57 0.032(2) 0.023(2) 0.027(2) -0.0072(18) -0.0012(17) 0.0088(18) C58 0.029(2) 0.027(2) 0.042(2) -0.013(2) -0.0049(19) 0.0031(18) C59 0.024(2) 0.036(3) 0.050(3) -0.010(2) -0.0092(19) 0.0081(19) C60 0.031(2) 0.024(2) 0.067(3) -0.013(2) -0.012(2) 0.0015(19) C61 0.042(4) 0.149(8) 0.047(3) 0.011(4) -0.017(3) 0.020(4) C62 0.084(6) 0.101(6) 0.120(7) 0.026(6) 0.007(5) 0.001(5) C63 0.124(10) 0.208(16) 0.146(11) -0.013(11) 0.051(8) 0.002(11) C64 0.113(10) 0.237(18) 0.133(10) -0.062(12) -0.014(8) 0.027(11) C65 0.091(8) 0.248(16) 0.100(7) -0.048(9) -0.017(6) -0.012(9) C66 0.088(6) 0.119(7) 0.091(6) 0.011(5) -0.051(5) -0.040(6) C67 0.094(7) 0.223(13) 0.079(5) -0.012(7) -0.029(5) 0.011(7) _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 Mg1 O2 1.845(3) . ? Mg1 O4 1.970(3) . ? Mg1 O3 1.991(3) . ? Mg1 O1 2.012(3) . ? Mg1 Mg2 2.9824(17) . ? Mg2 O5 1.963(3) 2_666 ? Mg2 O4 1.965(3) . ? Mg2 O3 1.969(3) . ? Mg2 O5 1.978(3) . ? Mg2 Mg2 2.993(2) 2_666 ? O1 C6 1.233(5) . ? O2 C17 1.318(5) . ? O3 C28 1.347(4) . ? O4 C39 1.363(4) . ? O5 C50 1.377(4) . ? O5 Mg2 1.963(3) 2_666 ? C6 C8 1.482(5) . ? C6 C7 1.485(6) . ? C8 C9 1.404(6) . ? C8 C13 1.406(6) . ? C9 C10 1.396(6) . ? C9 C14 1.504(6) . ? C10 C11 1.388(6) . ? C11 C12 1.366(6) . ? C11 C15 1.499(6) . ? C12 C13 1.388(6) . ? C13 C16 1.501(6) . ? C17 C18 1.322(6) . ? C17 C19 1.522(6) . ? C19 C24 1.398(7) . ? C19 C20 1.400(6) . ? C20 C21 1.399(6) . ? C20 C25 1.508(7) . ? C21 C22 1.391(8) . ? C22 C23 1.364(8) . ? C22 C26 1.514(7) . ? C23 C24 1.385(6) . ? C24 C27 1.494(7) . ? C28 C29 1.322(6) . ? C28 C30 1.492(5) . ? C30 C35 1.404(5) . ? C30 C31 1.405(6) . ? C31 C32 1.393(6) . ? C31 C36 1.498(5) . ? C32 C33 1.376(6) . ? C33 C34 1.384(7) . ? C33 C37 1.511(7) . ? C34 C35 1.390(6) . ? C35 C38 1.504(6) . ? C39 C40 1.305(6) . ? C39 C41 1.491(5) . ? C41 C46 1.401(6) . ? C41 C42 1.402(6) . ? C42 C43 1.388(6) . ? C42 C47 1.510(6) . ? C43 C44 1.373(6) . ? C44 C45 1.387(6) . ? C44 C48 1.517(6) . ? C45 C46 1.384(6) . ? C46 C49 1.515(6) . ? C50 C51 1.312(6) . ? C50 C52 1.480(5) . ? C52 C57 1.397(5) . ? C52 C53 1.416(5) . ? C53 C54 1.398(5) . ? C53 C58 1.492(5) . ? C54 C55 1.371(5) . ? C55 C56 1.391(5) . ? C55 C59 1.501(6) . ? C56 C57 1.397(6) . ? C57 C60 1.512(5) . ? C61 C66 1.387(12) . ? C61 C62 1.407(11) . ? C61 C67 1.409(11) . ? C62 C63 1.307(14) . ? C63 C64 1.369(17) . ? C64 C65 1.377(17) . ? C65 C66 1.366(14) . ? 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 O2 Mg1 O4 122.24(14) . . ? O2 Mg1 O3 117.88(13) . . ? O4 Mg1 O3 81.16(10) . . ? O2 Mg1 O1 110.08(13) . . ? O4 Mg1 O1 108.28(12) . . ? O3 Mg1 O1 114.54(12) . . ? O2 Mg1 Mg2 126.98(11) . . ? O4 Mg1 Mg2 40.66(8) . . ? O3 Mg1 Mg2 40.87(7) . . ? O1 Mg1 Mg2 122.92(9) . . ? O5 Mg2 O4 121.39(11) 2_666 . ? O5 Mg2 O3 135.08(12) 2_666 . ? O4 Mg2 O3 81.83(11) . . ? O5 Mg2 O5 81.17(11) 2_666 . ? O4 Mg2 O5 125.96(12) . . ? O3 Mg2 O5 117.87(11) . . ? O5 Mg2 Mg1 148.48(9) 2_666 . ? O4 Mg2 Mg1 40.79(7) . . ? O3 Mg2 Mg1 41.41(8) . . ? O5 Mg2 Mg1 130.01(8) . . ? O5 Mg2 Mg2 40.78(7) 2_666 2_666 ? O4 Mg2 Mg2 136.86(10) . 2_666 ? O3 Mg2 Mg2 140.65(10) . 2_666 ? O5 Mg2 Mg2 40.39(7) . 2_666 ? Mg1 Mg2 Mg2 169.73(7) . 2_666 ? C6 O1 Mg1 135.4(3) . . ? C17 O2 Mg1 154.6(3) . . ? C28 O3 Mg2 134.0(2) . . ? C28 O3 Mg1 127.4(2) . . ? Mg2 O3 Mg1 97.72(11) . . ? C39 O4 Mg2 130.5(2) . . ? C39 O4 Mg1 130.9(2) . . ? Mg2 O4 Mg1 98.55(11) . . ? C50 O5 Mg2 134.9(2) . 2_666 ? C50 O5 Mg2 126.2(2) . . ? Mg2 O5 Mg2 98.83(11) 2_666 . ? O1 C6 C8 119.8(3) . . ? O1 C6 C7 119.8(4) . . ? C8 C6 C7 120.3(4) . . ? C9 C8 C13 121.0(4) . . ? C9 C8 C6 120.2(3) . . ? C13 C8 C6 118.8(3) . . ? C10 C9 C8 117.7(4) . . ? C10 C9 C14 118.9(4) . . ? C8 C9 C14 123.4(4) . . ? C11 C10 C9 122.1(4) . . ? C12 C11 C10 118.4(4) . . ? C12 C11 C15 120.5(4) . . ? C10 C11 C15 121.1(4) . . ? C11 C12 C13 122.8(4) . . ? C12 C13 C8 117.9(4) . . ? C12 C13 C16 119.7(4) . . ? C8 C13 C16 122.3(4) . . ? O2 C17 C18 125.6(4) . . ? O2 C17 C19 113.2(3) . . ? C18 C17 C19 121.1(4) . . ? C24 C19 C20 120.0(4) . . ? C24 C19 C17 118.4(4) . . ? C20 C19 C17 121.6(4) . . ? C21 C20 C19 118.6(5) . . ? C21 C20 C25 119.2(4) . . ? C19 C20 C25 122.3(4) . . ? C22 C21 C20 121.7(5) . . ? C23 C22 C21 118.1(4) . . ? C23 C22 C26 122.0(6) . . ? C21 C22 C26 119.9(5) . . ? C22 C23 C24 122.6(5) . . ? C23 C24 C19 119.1(4) . . ? C23 C24 C27 119.8(5) . . ? C19 C24 C27 121.1(4) . . ? C29 C28 O3 123.6(4) . . ? C29 C28 C30 121.5(3) . . ? O3 C28 C30 114.9(3) . . ? C35 C30 C31 120.0(4) . . ? C35 C30 C28 121.6(3) . . ? C31 C30 C28 118.4(3) . . ? C32 C31 C30 119.0(4) . . ? C32 C31 C36 120.7(4) . . ? C30 C31 C36 120.1(4) . . ? C33 C32 C31 121.8(4) . . ? C32 C33 C34 118.4(4) . . ? C32 C33 C37 120.9(5) . . ? C34 C33 C37 120.7(5) . . ? C33 C34 C35 122.3(4) . . ? C34 C35 C30 118.5(4) . . ? C34 C35 C38 120.7(4) . . ? C30 C35 C38 120.7(4) . . ? C40 C39 O4 121.8(4) . . ? C40 C39 C41 122.5(3) . . ? O4 C39 C41 115.7(3) . . ? C46 C41 C42 119.0(4) . . ? C46 C41 C39 121.2(3) . . ? C42 C41 C39 119.7(4) . . ? C43 C42 C41 118.9(4) . . ? C43 C42 C47 120.1(4) . . ? C41 C42 C47 121.0(4) . . ? C44 C43 C42 122.5(4) . . ? C43 C44 C45 118.4(4) . . ? C43 C44 C48 120.9(4) . . ? C45 C44 C48 120.7(4) . . ? C46 C45 C44 121.0(4) . . ? C45 C46 C41 120.2(4) . . ? C45 C46 C49 119.3(4) . . ? C41 C46 C49 120.4(4) . . ? C51 C50 O5 121.8(4) . . ? C51 C50 C52 121.9(3) . . ? O5 C50 C52 116.3(3) . . ? C57 C52 C53 119.6(3) . . ? C57 C52 C50 118.8(3) . . ? C53 C52 C50 121.4(3) . . ? C54 C53 C52 117.8(3) . . ? C54 C53 C58 119.6(3) . . ? C52 C53 C58 122.6(3) . . ? C55 C54 C53 123.6(4) . . ? C54 C55 C56 117.6(3) . . ? C54 C55 C59 121.6(4) . . ? C56 C55 C59 120.8(3) . . ? C55 C56 C57 121.6(3) . . ? C56 C57 C52 119.8(4) . . ? C56 C57 C60 119.1(4) . . ? C52 C57 C60 121.1(4) . . ? C66 C61 C62 118.9(8) . . ? C66 C61 C67 120.8(10) . . ? C62 C61 C67 120.3(10) . . ? C63 C62 C61 117.6(12) . . ? C62 C63 C64 123.2(14) . . ? C63 C64 C65 121.9(14) . . ? C66 C65 C64 115.3(14) . . ? C65 C66 C61 123.0(10) . . ? 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 O2 Mg1 Mg2 O5 167.13(19) . . . 2_666 ? O4 Mg1 Mg2 O5 68.6(2) . . . 2_666 ? O3 Mg1 Mg2 O5 -101.5(2) . . . 2_666 ? O1 Mg1 Mg2 O5 -11.0(2) . . . 2_666 ? O2 Mg1 Mg2 O4 98.52(18) . . . . ? O3 Mg1 Mg2 O4 -170.08(18) . . . . ? O1 Mg1 Mg2 O4 -79.62(16) . . . . ? O2 Mg1 Mg2 O3 -91.40(18) . . . . ? O4 Mg1 Mg2 O3 170.08(18) . . . . ? O1 Mg1 Mg2 O3 90.46(16) . . . . ? O2 Mg1 Mg2 O5 -3.06(18) . . . . ? O4 Mg1 Mg2 O5 -101.58(17) . . . . ? O3 Mg1 Mg2 O5 88.34(16) . . . . ? O1 Mg1 Mg2 O5 178.80(14) . . . . ? O2 Mg1 Mg2 Mg2 16.1(4) . . . 2_666 ? O4 Mg1 Mg2 Mg2 -82.5(4) . . . 2_666 ? O3 Mg1 Mg2 Mg2 107.5(4) . . . 2_666 ? O1 Mg1 Mg2 Mg2 -162.1(4) . . . 2_666 ? O2 Mg1 O1 C6 9.7(4) . . . . ? O4 Mg1 O1 C6 145.6(4) . . . . ? O3 Mg1 O1 C6 -125.9(4) . . . . ? Mg2 Mg1 O1 C6 -171.9(3) . . . . ? O4 Mg1 O2 C17 -87.3(7) . . . . ? O3 Mg1 O2 C17 175.3(6) . . . . ? O1 Mg1 O2 C17 41.4(7) . . . . ? Mg2 Mg1 O2 C17 -137.0(6) . . . . ? O5 Mg2 O3 C28 -57.0(4) 2_666 . . . ? O4 Mg2 O3 C28 176.1(3) . . . . ? O5 Mg2 O3 C28 49.6(4) . . . . ? Mg1 Mg2 O3 C28 169.5(4) . . . . ? Mg2 Mg2 O3 C28 5.1(4) 2_666 . . . ? O5 Mg2 O3 Mg1 133.49(14) 2_666 . . . ? O4 Mg2 O3 Mg1 6.53(12) . . . . ? O5 Mg2 O3 Mg1 -120.00(12) . . . . ? Mg2 Mg2 O3 Mg1 -164.44(11) 2_666 . . . ? O2 Mg1 O3 C28 -55.2(3) . . . . ? O4 Mg1 O3 C28 -177.1(3) . . . . ? O1 Mg1 O3 C28 76.8(3) . . . . ? Mg2 Mg1 O3 C28 -170.6(3) . . . . ? O2 Mg1 O3 Mg2 115.38(15) . . . . ? O4 Mg1 O3 Mg2 -6.52(12) . . . . ? O1 Mg1 O3 Mg2 -112.66(12) . . . . ? O5 Mg2 O4 C39 31.8(4) 2_666 . . . ? O3 Mg2 O4 C39 170.5(3) . . . . ? O5 Mg2 O4 C39 -70.9(3) . . . . ? Mg1 Mg2 O4 C39 177.1(4) . . . . ? Mg2 Mg2 O4 C39 -17.9(4) 2_666 . . . ? O5 Mg2 O4 Mg1 -145.23(12) 2_666 . . . ? O3 Mg2 O4 Mg1 -6.61(12) . . . . ? O5 Mg2 O4 Mg1 112.03(13) . . . . ? Mg2 Mg2 O4 Mg1 165.02(10) 2_666 . . . ? O2 Mg1 O4 C39 72.0(3) . . . . ? O3 Mg1 O4 C39 -170.5(3) . . . . ? O1 Mg1 O4 C39 -57.5(3) . . . . ? Mg2 Mg1 O4 C39 -177.1(4) . . . . ? O2 Mg1 O4 Mg2 -110.94(16) . . . . ? O3 Mg1 O4 Mg2 6.55(12) . . . . ? O1 Mg1 O4 Mg2 119.59(13) . . . . ? O5 Mg2 O5 C50 176.9(3) 2_666 . . . ? O4 Mg2 O5 C50 -60.5(3) . . . . ? O3 Mg2 O5 C50 40.1(3) . . . . ? Mg1 Mg2 O5 C50 -8.3(3) . . . . ? Mg2 Mg2 O5 C50 176.9(3) 2_666 . . . ? O5 Mg2 O5 Mg2 0.0 2_666 . . 2_666 ? O4 Mg2 O5 Mg2 122.58(13) . . . 2_666 ? O3 Mg2 O5 Mg2 -136.76(13) . . . 2_666 ? Mg1 Mg2 O5 Mg2 174.83(9) . . . 2_666 ? Mg1 O1 C6 C8 -161.0(3) . . . . ? Mg1 O1 C6 C7 21.9(6) . . . . ? O1 C6 C8 C9 124.9(4) . . . . ? C7 C6 C8 C9 -58.0(5) . . . . ? O1 C6 C8 C13 -55.9(5) . . . . ? C7 C6 C8 C13 121.2(5) . . . . ? C13 C8 C9 C10 2.0(6) . . . . ? C6 C8 C9 C10 -178.8(4) . . . . ? C13 C8 C9 C14 -179.2(4) . . . . ? C6 C8 C9 C14 -0.1(6) . . . . ? C8 C9 C10 C11 -3.5(6) . . . . ? C14 C9 C10 C11 177.7(4) . . . . ? C9 C10 C11 C12 2.5(7) . . . . ? C9 C10 C11 C15 -177.7(4) . . . . ? C10 C11 C12 C13 0.0(7) . . . . ? C15 C11 C12 C13 -179.7(5) . . . . ? C11 C12 C13 C8 -1.4(7) . . . . ? C11 C12 C13 C16 179.7(5) . . . . ? C9 C8 C13 C12 0.4(6) . . . . ? C6 C8 C13 C12 -178.8(4) . . . . ? C9 C8 C13 C16 179.2(4) . . . . ? C6 C8 C13 C16 0.0(7) . . . . ? Mg1 O2 C17 C18 9.5(10) . . . . ? Mg1 O2 C17 C19 -172.1(5) . . . . ? O2 C17 C19 C24 -69.3(5) . . . . ? C18 C17 C19 C24 109.2(5) . . . . ? O2 C17 C19 C20 108.8(5) . . . . ? C18 C17 C19 C20 -72.6(6) . . . . ? C24 C19 C20 C21 -0.4(6) . . . . ? C17 C19 C20 C21 -178.4(4) . . . . ? C24 C19 C20 C25 179.3(4) . . . . ? C17 C19 C20 C25 1.3(7) . . . . ? C19 C20 C21 C22 0.8(7) . . . . ? C25 C20 C21 C22 -178.9(5) . . . . ? C20 C21 C22 C23 -0.9(7) . . . . ? C20 C21 C22 C26 -178.5(5) . . . . ? C21 C22 C23 C24 0.6(7) . . . . ? C26 C22 C23 C24 178.1(5) . . . . ? C22 C23 C24 C19 -0.1(7) . . . . ? C22 C23 C24 C27 -179.0(5) . . . . ? C20 C19 C24 C23 0.0(6) . . . . ? C17 C19 C24 C23 178.1(4) . . . . ? C20 C19 C24 C27 178.9(4) . . . . ? C17 C19 C24 C27 -3.0(6) . . . . ? Mg2 O3 C28 C29 -7.0(6) . . . . ? Mg1 O3 C28 C29 160.0(3) . . . . ? Mg2 O3 C28 C30 173.5(2) . . . . ? Mg1 O3 C28 C30 -19.6(4) . . . . ? C29 C28 C30 C35 -82.5(5) . . . . ? O3 C28 C30 C35 97.1(4) . . . . ? C29 C28 C30 C31 95.1(5) . . . . ? O3 C28 C30 C31 -85.3(4) . . . . ? C35 C30 C31 C32 0.4(5) . . . . ? C28 C30 C31 C32 -177.2(3) . . . . ? C35 C30 C31 C36 176.8(3) . . . . ? C28 C30 C31 C36 -0.9(5) . . . . ? C30 C31 C32 C33 1.0(6) . . . . ? C36 C31 C32 C33 -175.3(4) . . . . ? C31 C32 C33 C34 -1.7(7) . . . . ? C31 C32 C33 C37 175.9(4) . . . . ? C32 C33 C34 C35 1.0(7) . . . . ? C37 C33 C34 C35 -176.6(5) . . . . ? C33 C34 C35 C30 0.4(6) . . . . ? C33 C34 C35 C38 177.7(4) . . . . ? C31 C30 C35 C34 -1.1(5) . . . . ? C28 C30 C35 C34 176.5(3) . . . . ? C31 C30 C35 C38 -178.4(3) . . . . ? C28 C30 C35 C38 -0.8(5) . . . . ? Mg2 O4 C39 C40 -3.0(6) . . . . ? Mg1 O4 C39 C40 173.2(3) . . . . ? Mg2 O4 C39 C41 177.2(2) . . . . ? Mg1 O4 C39 C41 -6.7(5) . . . . ? C40 C39 C41 C46 -87.0(5) . . . . ? O4 C39 C41 C46 92.8(4) . . . . ? C40 C39 C41 C42 89.2(5) . . . . ? O4 C39 C41 C42 -91.0(4) . . . . ? C46 C41 C42 C43 0.0(5) . . . . ? C39 C41 C42 C43 -176.2(3) . . . . ? C46 C41 C42 C47 179.9(4) . . . . ? C39 C41 C42 C47 3.6(5) . . . . ? C41 C42 C43 C44 -0.7(6) . . . . ? C47 C42 C43 C44 179.5(4) . . . . ? C42 C43 C44 C45 0.3(6) . . . . ? C42 C43 C44 C48 -179.1(4) . . . . ? C43 C44 C45 C46 0.8(6) . . . . ? C48 C44 C45 C46 -179.8(4) . . . . ? C44 C45 C46 C41 -1.4(6) . . . . ? C44 C45 C46 C49 177.0(4) . . . . ? C42 C41 C46 C45 1.0(5) . . . . ? C39 C41 C46 C45 177.2(3) . . . . ? C42 C41 C46 C49 -177.4(3) . . . . ? C39 C41 C46 C49 -1.2(5) . . . . ? Mg2 O5 C50 C51 144.3(4) 2_666 . . . ? Mg2 O5 C50 C51 -31.3(5) . . . . ? Mg2 O5 C50 C52 -37.3(5) 2_666 . . . ? Mg2 O5 C50 C52 147.0(2) . . . . ? C51 C50 C52 C57 111.8(5) . . . . ? O5 C50 C52 C57 -66.6(4) . . . . ? C51 C50 C52 C53 -63.0(5) . . . . ? O5 C50 C52 C53 118.7(4) . . . . ? C57 C52 C53 C54 0.8(5) . . . . ? C50 C52 C53 C54 175.5(3) . . . . ? C57 C52 C53 C58 -177.6(3) . . . . ? C50 C52 C53 C58 -2.9(5) . . . . ? C52 C53 C54 C55 -2.0(5) . . . . ? C58 C53 C54 C55 176.5(4) . . . . ? C53 C54 C55 C56 1.4(6) . . . . ? C53 C54 C55 C59 -176.6(4) . . . . ? C54 C55 C56 C57 0.4(6) . . . . ? C59 C55 C56 C57 178.4(4) . . . . ? C55 C56 C57 C52 -1.6(6) . . . . ? C55 C56 C57 C60 -179.0(4) . . . . ? C53 C52 C57 C56 0.9(5) . . . . ? C50 C52 C57 C56 -173.9(3) . . . . ? C53 C52 C57 C60 178.3(4) . . . . ? C50 C52 C57 C60 3.4(5) . . . . ? C66 C61 C62 C63 3.1(14) . . . . ? C67 C61 C62 C63 -176.8(10) . . . . ? C61 C62 C63 C64 0(2) . . . . ? C62 C63 C64 C65 -3(3) . . . . ? C63 C64 C65 C66 2.8(19) . . . . ? C64 C65 C66 C61 0.4(14) . . . . ? C62 C61 C66 C65 -3.3(12) . . . . ? C67 C61 C66 C65 176.6(8) . . . . ? _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 0.968 _refine_diff_density_max 0.260 _refine_diff_density_min -0.295 _refine_diff_density_rms 0.058 #===END