Supplementary Material (ESI) for Chemical Communications This journal is (C) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Bond, Andrew' 'Layfield, Richard A.' 'MacAllister, Judith A.' 'McPartlin, M.' 'Rawson, J.' 'Wright, D. S.' _publ_contact_author_name 'Dr D S Wright' _publ_contact_author_address ; Chemistry Department University of Cambridge Lensfield Road Cambridge CB2 1EW UNITED KINGDOM ; _publ_contact_author_email 'DSW1000@CUS.CAM.AC.UK' _publ_section_title ; The First Observation of the [Cp3Mn]- anion; Structures of Hexagonal [(n2-Cp)3MnK1.5thf] and Ion-separated [(n2-Cp)3Mn]2[Mg(thf)6]2thf ; data_nw0106 _database_code_CSD 164066 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety K[MnCp3].(1.5thf) _chemical_formula_sum 'C21 H27 K Mn O1.5' _chemical_formula_weight 397.47 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' 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mn' 'Mn' 0.3368 0.7283 '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' _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M P6(3) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' _cell_length_a 9.0860(13) _cell_length_b 9.0860(13) _cell_length_c 19.164(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 1370.1(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 15118 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 27.48 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.963 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 418 _exptl_absorpt_coefficient_mu 0.639 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_measurement_device_type 'KappaCCD' _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_detector_area_resol_mean 9 _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_method 'CCD' _diffrn_reflns_number 3700 _diffrn_reflns_av_R_equivalents 0.0363 _diffrn_reflns_av_sigmaI/netI 0.0393 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 4.11 _diffrn_reflns_theta_max 24.97 _reflns_number_total 1405 _reflns_number_gt 1224 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction ; HKL Denzo and Scalepack (Otwinowski & Minor 1997) ; _computing_structure_solution teXsan _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 50 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.1123P)^2^+2.6980P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.57(26) _refine_ls_number_reflns 1361 _refine_ls_number_parameters 101 _refine_ls_number_restraints 137 _refine_ls_R_factor_all 0.1375 _refine_ls_R_factor_obs 0.0876 _refine_ls_wR_factor_all 0.3169 _refine_ls_wR_factor_obs 0.2290 _refine_ls_goodness_of_fit_all 1.060 _refine_ls_goodness_of_fit_obs 1.094 _refine_ls_restrained_S_all 1.367 _refine_ls_restrained_S_obs 1.055 _refine_ls_shift/esd_max 1.415 _refine_ls_shift/esd_mean 0.297 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Mn1 Mn 0.3333 0.6667 0.44584(15) 0.0567(4) Uani 1 d SD . K1 K 1.0000 1.0000 0.4247(2) 0.0506(13) Uani 0.50 d SPD 1 K2 K 1.0000 1.0000 0.4749(2) 0.0597(14) Uani 0.50 d SPD 2 C11 C 0.6212(6) 0.7714(7) 0.4102(4) 0.086(7) Uani 0.50 d PGDU 1 H11 H 0.6072(6) 0.6870(7) 0.3790(4) 0.103 Uiso 0.50 calc PR 1 C12 C 0.6541(8) 0.9369(8) 0.3923(5) 0.083(6) Uani 0.50 d PGDU 1 H12 H 0.6656(12) 0.9798(13) 0.3474(5) 0.100 Uiso 0.50 calc PR 1 C13 C 0.6666(8) 1.0253(7) 0.4552(6) 0.063(4) Uani 0.50 d PGDU 1 H13 H 0.6876(11) 1.1362(7) 0.4586(8) 0.076 Uiso 0.50 calc PR 1 C14 C 0.6413(9) 0.9144(11) 0.5119(5) 0.137(11) Uani 0.50 d PGDU 1 H14 H 0.6429(13) 0.9401(15) 0.5590(5) 0.165 Uiso 0.50 calc PR 1 C15 C 0.6133(7) 0.7576(9) 0.4841(4) 0.064(5) Uani 0.50 d PGDU 1 H15 H 0.5932(11) 0.6625(11) 0.5098(5) 0.077 Uiso 0.50 calc PR 1 C21 C 0.6192(4) 0.8430(5) 0.4044(3) 0.047(3) Uani 0.50 d PGDU 2 H21 H 0.6044(4) 0.9129(5) 0.3732(3) 0.057 Uiso 0.50 calc PR 2 C22 C 0.6444(4) 0.7055(6) 0.3866(3) 0.082(7) Uani 0.50 d PGDU 2 H22 H 0.6490(6) 0.6695(6) 0.3416(3) 0.099 Uiso 0.50 calc PR 2 C23 C 0.6613(4) 0.6326(5) 0.4495(3) 0.089(5) Uani 0.50 d PGDU 2 H23 H 0.6789(5) 0.5404(6) 0.4529(3) 0.107 Uiso 0.50 calc PR 2 C24 C 0.6465(4) 0.7250(5) 0.5062(3) 0.041(4) Uani 0.50 d PGDU 2 H24 H 0.6528(5) 0.7041(6) 0.5533(3) 0.050 Uiso 0.50 calc PR 2 C25 C 0.6205(4) 0.8551(5) 0.4783(3) 0.083(6) Uani 0.50 d PGDU 2 H25 H 0.6068(6) 0.9343(6) 0.5040(3) 0.099 Uiso 0.50 calc PR 2 O1S O 0.9943(7) 0.9938(9) 0.2705(4) 0.030(5) Uiso 0.25 d SPG 1 O2S O 1.0082(7) 1.0004(7) 0.6059(4) 0.072(9) Uiso 0.08 d PG 2 C2S C 1.0401(15) -0.0134(14) 0.7441(6) 0.034(7) Uiso 0.17 d PG . C3S C 0.9701(15) -0.1356(13) 0.6603(6) 0.037(5) Uiso 0.25 d PG . C4S C 0.8939(14) -0.0845(12) 0.6621(6) 0.129(46) Uiso 0.08 d PG . C5S C 0.9522(16) -0.1384(14) 0.7288(6) 0.025(5) Uiso 0.17 d PG . O1T O 0.4396(9) 0.6679(9) 0.6803(3) 0.050(6) Uiso 0.17 d PG . C1T C 0.4634(11) 0.6440(11) 0.7435(3) 0.068(12) Uiso 0.17 d PG . C2T C 0.3983(13) 0.7166(12) 0.7796(3) 0.020(5) Uiso 0.17 d PG . C3T C 0.3597(11) 0.5557(11) 0.7524(3) 0.156(62) Uiso 0.08 d PG . C4T C 0.5016(10) 0.7384(10) 0.6984(3) 0.033(11) Uiso 0.08 d PG . C5T C 0.3794(9) 0.6222(9) 0.6680(3) 0.088(12) Uiso 0.17 d PG . O1V O 0.6633(10) 0.3572(10) 0.7247(4) 0.097(7) Uiso 0.17 d PG . C1V C 0.6721(8) 0.3335(7) 0.5950(4) 0.033(6) Uiso 0.25 d SPG . C2V C 0.6419(7) 0.4327(7) 0.6277(3) 0.048(9) Uiso 0.17 d PG . C3V C 0.5710(10) 0.1807(9) 0.7032(4) 0.089(12) Uiso 0.17 d PG . C4V C 0.7394(9) 0.2461(9) 0.6314(4) 0.037(11) Uiso 0.08 d PG . C5V C 0.5777(10) 0.1735(9) 0.6675(4) 0.101(13) Uiso 0.17 d PG . 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 Mn1 0.0470(4) 0.0470(4) 0.0761(8) 0.000 0.000 0.0235(2) K1 0.0382(13) 0.0382(13) 0.075(3) 0.000 0.000 0.0191(7) K2 0.049(2) 0.049(2) 0.081(3) 0.000 0.000 0.0245(8) C11 0.037(7) 0.069(11) 0.102(10) -0.015(10) 0.002(8) -0.011(8) C12 0.097(10) 0.081(10) 0.056(9) -0.001(9) 0.006(9) 0.034(9) C13 0.047(4) 0.048(5) 0.117(11) 0.015(8) 0.023(8) 0.040(4) C14 0.094(14) 0.121(16) 0.114(13) -0.015(14) 0.018(13) -0.008(13) C15 0.052(7) 0.027(6) 0.082(9) 0.021(7) -0.009(8) -0.005(6) C21 0.041(5) 0.042(6) 0.082(9) 0.007(6) 0.010(6) 0.038(4) C22 0.060(9) 0.043(9) 0.083(11) -0.011(9) 0.018(10) -0.020(8) C23 0.036(5) 0.108(10) 0.099(10) 0.032(11) -0.021(10) 0.017(6) C24 0.026(5) 0.004(4) 0.088(10) 0.002(5) -0.010(7) 0.003(4) C25 0.064(8) 0.062(10) 0.095(11) -0.006(9) 0.014(9) 0.010(8) _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 Mn1 C11 2.392(5) 2_665 ? Mn1 C11 2.392(5) 3_565 ? Mn1 C11 2.392(5) . ? Mn1 C25 2.379(6) 2_665 ? Mn1 C25 2.379(4) . ? Mn1 C25 2.379(4) 3_565 ? Mn1 C15 2.364(10) 2_665 ? Mn1 C15 2.364(13) 3_565 ? Mn1 C15 2.364(6) . ? Mn1 C21 2.405(4) 2_665 ? Mn1 C21 2.405(4) . ? Mn1 C21 2.405(4) 3_565 ? K1 O1S 2.955(9) . ? K1 C12 2.96(2) 3_675 ? K1 C12 2.964(7) . ? K1 C12 2.964(11) 2_765 ? K1 C11 3.015(5) 3_675 ? K1 C11 3.015(5) . ? K1 C11 3.015(5) 2_765 ? K1 C13 3.20(2) 3_675 ? K1 C13 3.204(9) 2_765 ? K1 C13 3.204(7) . ? K1 C15 3.280(13) 3_675 ? K1 C15 3.280(7) . ? K2 O2S 2.513(9) . ? K2 C24 2.982(6) 3_675 ? K2 C24 2.982(4) . ? K2 C24 2.982(5) 2_765 ? K2 C25 3.014(6) 3_675 ? K2 C25 3.014(4) . ? K2 C25 3.014(4) 2_765 ? K2 C23 3.253(4) . ? K2 C23 3.253(4) 3_675 ? K2 C23 3.253(7) 2_765 ? K2 C21 3.300(4) . ? K2 C21 3.300(4) 3_675 ? C11 C15 1.42 . ? C11 C12 1.42 . ? C12 C13 1.42 . ? C13 C14 1.42 . ? C14 C15 1.42 . ? C21 C22 1.42 . ? C21 C25 1.42 . ? C22 C23 1.42 . ? C23 C24 1.42 . ? C24 C25 1.42 . ? O1S C2S 0.664(8) 4_764 ? O1S C2S 0.704(6) 6_554 ? O1S C2S 0.645(4) 5_674 ? O1S C5S 1.325(5) 5_674 ? O1S C5S 1.371(6) 6_554 ? O1S C5S 1.401(13) 4_764 ? O2S C4S 1.406(7) 3_775 ? O2S C4S 1.42 1_565 ? O2S C4S 1.348(7) 2_655 ? O2S C3S 1.495(8) 2_655 ? O2S C3S 1.583(9) 3_775 ? O2S C3S 1.52 1_565 ? C2S O1S 0.664(10) 4_765 ? C2S C2S 0.759(13) 2_645 ? C2S C2S 0.759(14) 3_765 ? C2S C5S 0.97(2) 2_645 ? C2S C5S 1.05 . ? C2S C5S 1.570(12) 3_765 ? C2S C4S 1.634(5) 2_645 ? C2S C3S 1.87 . ? C2S C3S 1.887(9) 2_645 ? C2S C4S 1.95 . ? C2S C4S 1.965(9) 3_765 ? C2S K1 3.488(12) 4_765 ? C3S C4S 1.01 . ? C3S C4S 1.04(2) 2_645 ? C3S C5S 1.32 . ? C3S O2S 1.52 1_545 ? C3S C2S 1.887(9) 3_765 ? C3S C3S 1.94(2) 2_645 ? C3S C3S 1.941(13) 3_765 ? C3S C4S 2.00(2) 3_765 ? C4S C3S 1.04(2) 3_765 ? C4S O2S 1.42 1_545 ? C4S C5S 1.55 . ? C4S C4S 1.53(2) 3_765 ? C4S C4S 1.53(2) 2_645 ? C4S C2S 1.634(5) 3_765 ? C4S C5S 1.712(12) 3_765 ? C4S C2S 1.965(11) 2_645 ? C4S C3S 2.00(2) 2_645 ? C5S C2S 0.97(2) 3_765 ? C5S O1S 1.40(2) 4_765 ? C5S C2S 1.570(13) 2_645 ? C5S C4S 1.712(13) 2_645 ? C5S C5S 1.92(2) 2_645 ? C5S C5S 1.92(2) 3_765 ? O1T C5T 0.55 . ? O1T C4T 0.70 . ? O1T C5T 1.219(10) 2_665 ? O1T C1T 1.27 . ? O1T C5T 1.634(10) 3_565 ? O1T O1T 1.663(11) 3_565 ? O1T O1T 1.663(11) 2_665 ? O1T C4T 1.746(12) 3_565 ? O1T C3T 1.65 . ? O1T C3T 1.840(8) 2_665 ? C1T C3T 0.90 . ? C1T C4T 1.14 . ? C1T C2T 1.363(12) 3_565 ? C1T C2T 1.29 . ? C1T C3T 1.557(12) 2_665 ? C1T C5T 1.60 . ? C1T C2T 1.96(2) 2_665 ? C1T C4T 2.003(11) 3_565 ? C2T C2T 0.93(2) 3_565 ? C2T C2T 0.93(2) 2_665 ? C2T C3T 0.864(11) 2_665 ? C2T C1T 1.363(11) 2_665 ? C2T C3T 1.42 . ? C2T C3T 1.690(12) 3_565 ? C2T C1T 1.957(14) 3_565 ? C2T C4T 1.78 . ? C2T C4T 2.161(9) 2_665 ? C3T C2T 0.864(12) 3_565 ? C3T C4T 1.416(8) 3_565 ? C3T C1T 1.557(13) 3_565 ? C3T C2T 1.690(13) 2_665 ? C3T C5T 1.70 . ? C3T O1T 1.840(7) 3_565 ? C3T C4T 1.83 . ? C3T C3T 1.987(13) 2_665 ? C3T C3T 1.987(14) 3_565 ? C4T C5T 1.351(11) 2_665 ? C4T C5T 1.23 . ? C4T C3T 1.416(10) 2_665 ? C4T O1T 1.746(13) 2_665 ? C4T C1T 2.003(13) 2_665 ? C4T C5T 2.120(10) 3_565 ? C4T C2T 2.161(11) 3_565 ? C5T O1T 1.219(11) 3_565 ? C5T C5T 1.234(11) 3_565 ? C5T C5T 1.234(10) 2_665 ? C5T C4T 1.351(11) 3_565 ? C5T O1T 1.634(10) 2_665 ? C5T C4T 2.120(11) 2_665 ? O1V O1V 0.404(12) 3_665 ? O1V O1V 0.404(12) 2_655 ? O1V C3V 1.073(11) 3_665 ? O1V C3V 1.45 . ? O1V C3V 1.357(13) 2_655 ? O1V C5V 1.514(7) 3_665 ? O1V C5V 1.82 . ? O1V C5V 1.718(10) 2_655 ? C1V C2V 1.169(8) 3_665 ? C1V C2V 1.225(9) 2_655 ? C1V C2V 1.24 . ? C1V C4V 1.41 . ? C1V C4V 1.438(9) 2_655 ? C1V C4V 1.479(10) 3_665 ? C1V C5V 1.847(9) 2_655 ? C1V C5V 1.88 . ? C1V C5V 1.903(7) 3_665 ? C2V C5V 0.852(5) 3_665 ? C2V C4V 0.885(11) 2_655 ? C2V C4V 1.428(11) 3_665 ? C2V C3V 1.474(2) 3_665 ? C2V C2V 1.792(10) 2_655 ? C2V C2V 1.792(10) 3_665 ? C3V C5V 0.69 . ? C3V O1V 1.073(11) 2_655 ? C3V C2V 1.474(2) 2_655 ? C3V O1V 1.357(14) 3_665 ? C3V C4V 1.786(6) 3_665 ? C3V C4V 1.92 . ? C4V C2V 0.885(12) 3_665 ? C4V C2V 1.428(12) 2_655 ? C4V C5V 1.425(10) 2_655 ? C4V C5V 1.45 . ? C4V C3V 1.786(8) 2_655 ? C5V C2V 0.852(5) 2_655 ? C5V C4V 1.425(9) 3_665 ? C5V O1V 1.514(8) 2_655 ? C5V O1V 1.718(11) 3_665 ? 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 C11 Mn1 C11 112.2(2) 2_665 3_565 ? C11 Mn1 C11 112.2(2) 2_665 . ? C11 Mn1 C11 112.2(2) 3_565 . ? C25 Mn1 C25 113.4(2) 2_665 . ? C25 Mn1 C25 113.41(14) 2_665 3_565 ? C25 Mn1 C25 113.4(2) . 3_565 ? C11 Mn1 C15 34.7(4) 2_665 2_665 ? C11 Mn1 C15 125.3(4) 3_565 2_665 ? C11 Mn1 C15 120.6(3) . 2_665 ? C11 Mn1 C15 120.6(3) 2_665 3_565 ? C11 Mn1 C15 34.7(4) 3_565 3_565 ? C11 Mn1 C15 125.3(3) . 3_565 ? C15 Mn1 C15 110.8(3) 2_665 3_565 ? C11 Mn1 C15 125.3(2) 2_665 . ? C11 Mn1 C15 120.6(2) 3_565 . ? C11 Mn1 C15 34.74(7) . . ? C15 Mn1 C15 110.8(3) 2_665 . ? C15 Mn1 C15 110.8(4) 3_565 . ? C25 Mn1 C21 34.53(13) 2_665 2_665 ? C25 Mn1 C21 120.4 . 2_665 ? C25 Mn1 C21 125.19(12) 3_565 2_665 ? C25 Mn1 C21 125.19(11) 2_665 . ? C25 Mn1 C21 34.5 . . ? C25 Mn1 C21 120.43(10) 3_565 . ? C21 Mn1 C21 109.66(14) 2_665 . ? C25 Mn1 C21 120.43(11) 2_665 3_565 ? C25 Mn1 C21 125.2 . 3_565 ? C25 Mn1 C21 34.53(14) 3_565 3_565 ? C21 Mn1 C21 109.66(14) 2_665 3_565 ? C21 Mn1 C21 109.66(14) . 3_565 ? O1S K1 C12 79.0(5) . 3_675 ? O1S K1 C12 77.3(2) . . ? C12 K1 C12 115.8(3) 3_675 . ? O1S K1 C12 77.5(5) . 2_765 ? C12 K1 C12 115.8(3) 3_675 2_765 ? C12 K1 C12 115.8(3) . 2_765 ? O1S K1 C11 85.6(2) . 3_675 ? C12 K1 C11 27.5(3) 3_675 3_675 ? C12 K1 C11 91.88(7) . 3_675 ? C12 K1 C11 142.8(3) 2_765 3_675 ? O1S K1 C11 83.8(2) . . ? C12 K1 C11 142.8(4) 3_675 . ? C12 K1 C11 27.5 . . ? C12 K1 C11 91.9(3) 2_765 . ? C11 K1 C11 119.17(6) 3_675 . ? O1S K1 C11 84.8(2) . 2_765 ? C12 K1 C11 91.9(3) 3_675 2_765 ? C12 K1 C11 142.8(2) . 2_765 ? C12 K1 C11 27.5(3) 2_765 2_765 ? C11 K1 C11 119.17(5) 3_675 2_765 ? C11 K1 C11 119.17(6) . 2_765 ? O1S K1 C13 101.5(5) . 3_675 ? C12 K1 C13 26.25(15) 3_675 3_675 ? C12 K1 C13 134.4(3) . 3_675 ? C12 K1 C13 108.1(2) 2_765 3_675 ? C11 K1 C13 43.2(3) 3_675 3_675 ? C11 K1 C13 159.9(3) . 3_675 ? C11 K1 C13 80.8(3) 2_765 3_675 ? O1S K1 C13 99.9(4) . 2_765 ? C12 K1 C13 134.4(2) 3_675 2_765 ? C12 K1 C13 108.1(3) . 2_765 ? C12 K1 C13 26.25(11) 2_765 2_765 ? C11 K1 C13 159.9(3) 3_675 2_765 ? C11 K1 C13 80.8(3) . 2_765 ? C11 K1 C13 43.2(3) 2_765 2_765 ? C13 K1 C13 116.7(2) 3_675 2_765 ? O1S K1 C13 100.1(3) . . ? C12 K1 C13 108.1(3) 3_675 . ? C12 K1 C13 26.25(6) . . ? C12 K1 C13 134.4(3) 2_765 . ? C11 K1 C13 80.77(12) 3_675 . ? C11 K1 C13 43.23(7) . . ? C11 K1 C13 159.92(14) 2_765 . ? C13 K1 C13 116.7(4) 3_675 . ? C13 K1 C13 116.7(3) 2_765 . ? O1S K1 C15 111.2(4) . 3_675 ? C12 K1 C15 42.8(2) 3_675 3_675 ? C12 K1 C15 95.6(3) . 3_675 ? C12 K1 C15 148.7(3) 2_765 3_675 ? C11 K1 C15 25.6(4) 3_675 3_675 ? C11 K1 C15 118.5(3) . 3_675 ? C11 K1 C15 121.3(3) 2_765 3_675 ? C13 K1 C15 41.5(2) 3_675 3_675 ? C13 K1 C15 144.4(5) 2_765 3_675 ? C13 K1 C15 75.3(4) . 3_675 ? O1S K1 C15 109.4(2) . . ? C12 K1 C15 148.7(3) 3_675 . ? C12 K1 C15 42.81(6) . . ? C12 K1 C15 95.6(3) 2_765 . ? C11 K1 C15 121.3(2) 3_675 . ? C11 K1 C15 25.63(5) . . ? C11 K1 C15 118.49(13) 2_765 . ? C13 K1 C15 144.4(5) 3_675 . ? C13 K1 C15 75.3(3) 2_765 . ? C13 K1 C15 41.49(7) . . ? C15 K1 C15 108.6(4) 3_675 . ? O2S K2 C24 78.8(2) . 3_675 ? O2S K2 C24 79.6(2) . . ? C24 K2 C24 116.06(14) 3_675 . ? O2S K2 C24 76.8(2) . 2_765 ? C24 K2 C24 116.06(12) 3_675 2_765 ? C24 K2 C24 116.1(2) . 2_765 ? O2S K2 C25 88.4(2) . 3_675 ? C24 K2 C25 27.4 3_675 3_675 ? C24 K2 C25 143.44(14) . 3_675 ? C24 K2 C25 94.09(5) 2_765 3_675 ? O2S K2 C25 90.3(2) . . ? C24 K2 C25 94.09(13) 3_675 . ? C24 K2 C25 27.4 . . ? C24 K2 C25 143.4(2) 2_765 . ? C25 K2 C25 119.95(11) 3_675 . ? O2S K2 C25 87.5(2) . 2_765 ? C24 K2 C25 143.44(13) 3_675 2_765 ? C24 K2 C25 94.09(11) . 2_765 ? C24 K2 C25 27.4 2_765 2_765 ? C25 K2 C25 120.0 3_675 2_765 ? C25 K2 C25 119.95(11) . 2_765 ? O2S K2 C23 99.4(2) . . ? C24 K2 C23 136.85(13) 3_675 . ? C24 K2 C23 25.9 . . ? C24 K2 C23 105.10(12) 2_765 . ? C25 K2 C23 160.4(2) 3_675 . ? C25 K2 C23 42.8 . . ? C25 K2 C23 78.53(12) 2_765 . ? O2S K2 C23 99.5(2) . 3_675 ? C24 K2 C23 25.9 3_675 3_675 ? C24 K2 C23 105.10(9) . 3_675 ? C24 K2 C23 136.9 2_765 3_675 ? C25 K2 C23 42.8 3_675 3_675 ? C25 K2 C23 78.53(11) . 3_675 ? C25 K2 C23 160.45(12) 2_765 3_675 ? C23 K2 C23 117.81(13) . 3_675 ? O2S K2 C23 96.9(2) . 2_765 ? C24 K2 C23 105.1 3_675 2_765 ? C24 K2 C23 136.85(10) . 2_765 ? C24 K2 C23 25.9 2_765 2_765 ? C25 K2 C23 78.5 3_675 2_765 ? C25 K2 C23 160.45(15) . 2_765 ? C25 K2 C23 42.8 2_765 2_765 ? C23 K2 C23 117.81(12) . 2_765 ? C23 K2 C23 117.81(9) 3_675 2_765 ? O2S K2 C21 115.7(2) . . ? C24 K2 C21 100.51(13) 3_675 . ? C24 K2 C21 42.5 . . ? C24 K2 C21 143.28(14) 2_765 . ? C25 K2 C21 119.5(2) 3_675 . ? C25 K2 C21 25.5 . . ? C25 K2 C21 115.94(13) 2_765 . ? C23 K2 C21 41.0 . . ? C23 K2 C21 77.59(13) 3_675 . ? C23 K2 C21 141.8(2) 2_765 . ? O2S K2 C21 113.9(2) . 3_675 ? C24 K2 C21 42.53(12) 3_675 3_675 ? C24 K2 C21 143.28(10) . 3_675 ? C24 K2 C21 100.51(14) 2_765 3_675 ? C25 K2 C21 25.5(2) 3_675 3_675 ? C25 K2 C21 115.94(10) . 3_675 ? C25 K2 C21 119.49(15) 2_765 3_675 ? C23 K2 C21 141.8(2) . 3_675 ? C23 K2 C21 41.04(11) 3_675 3_675 ? C23 K2 C21 77.59(13) 2_765 3_675 ? C21 K2 C21 104.42(14) . 3_675 ? C15 C11 C12 108.0 . . ? C15 C11 Mn1 71.5(3) . . ? C12 C11 Mn1 95.7(2) . . ? C15 C11 K1 87.7(3) . . ? C12 C11 K1 74.3(2) . . ? Mn1 C11 K1 153.2(3) . . ? C13 C12 C11 108.0 . . ? C13 C12 K1 86.3(3) . . ? C11 C12 K1 78.3(2) . . ? C14 C13 C12 108.0 . . ? C14 C13 K1 85.0(3) . . ? C12 C13 K1 67.4(3) . . ? C13 C14 C15 108.0 . . ? C13 C14 K1 70.4(3) . . ? C15 C14 K1 73.4(2) . . ? C14 C15 C11 108.0 . . ? C14 C15 Mn1 95.1(2) . . ? C11 C15 Mn1 73.7(2) . . ? C14 C15 K1 82.0(2) . . ? C11 C15 K1 66.7(3) . . ? Mn1 C15 K1 137.0(3) . . ? C22 C21 C25 108.0 . . ? C22 C21 Mn1 95.09(13) . . ? C25 C21 Mn1 71.8(2) . . ? C22 C21 K2 83.30(11) . . ? C25 C21 K2 65.93(14) . . ? Mn1 C21 K2 134.6(2) . . ? C21 C22 C23 108.0 . . ? C21 C22 K2 72.48(10) . . ? C23 C22 K2 70.53(12) . . ? C24 C23 C22 108.0 . . ? C24 C23 K2 66.37(14) . . ? C22 C23 K2 85.16(14) . . ? C25 C24 C23 108.0 . . ? C25 C24 K2 77.58(12) . . ? C23 C24 K2 87.8(2) . . ? C24 C25 C21 108.0 . . ? C24 C25 Mn1 94.50(12) . . ? C21 C25 Mn1 73.7(2) . . ? C24 C25 K2 75.03(12) . . ? C21 C25 K2 88.6(2) . . ? Mn1 C25 K2 155.8(2) . . ? C2S O1S C2S 67.2(6) 4_764 6_554 ? C2S O1S C2S 70.8(6) 4_764 5_674 ? C2S O1S C2S 68.2(9) 6_554 5_674 ? C2S O1S C5S 44.1(10) 4_764 5_674 ? C2S O1S C5S 96.6(5) 6_554 5_674 ? C2S O1S C5S 51.4(4) 5_674 5_674 ? C2S O1S C5S 94.6(8) 4_764 6_554 ? C2S O1S C5S 48.9(3) 6_554 6_554 ? C2S O1S C5S 39.6(9) 5_674 6_554 ? C5S O1S C5S 90.6(5) 5_674 6_554 ? C2S O1S C5S 45.8(9) 4_764 4_764 ? C2S O1S C5S 39.4(4) 6_554 4_764 ? C2S O1S C5S 92.8(4) 5_674 4_764 ? C5S O1S C5S 89.3(2) 5_674 4_764 ? C5S O1S C5S 87.5(3) 6_554 4_764 ? C2S O1S K1 139.7(10) 4_764 . ? C2S O1S K1 135.0(5) 6_554 . ? C2S O1S K1 142.4(5) 5_674 . ? C5S O1S K1 128.0(2) 5_674 . ? C5S O1S K1 125.5(2) 6_554 . ? C5S O1S K1 123.9(5) 4_764 . ? C4S O2S C4S 65.4(5) 3_775 1_565 ? C4S O2S C4S 67.4(2) 3_775 2_655 ? C4S O2S C4S 66.8(4) 1_565 2_655 ? C4S O2S C3S 41.8(3) 3_775 2_655 ? C4S O2S C3S 86.6(3) 1_565 2_655 ? C4S O2S C3S 41.2(2) 2_655 2_655 ? C4S O2S C3S 38.9(2) 3_775 3_775 ? C4S O2S C3S 39.9(4) 1_565 3_775 ? C4S O2S C3S 85.8(3) 2_655 3_775 ? C3S O2S C3S 78.14(12) 2_655 3_775 ? C4S O2S C3S 86.4(4) 3_775 1_565 ? C4S O2S C3S 39.9 1_565 1_565 ? C4S O2S C3S 41.9(5) 2_655 1_565 ? C3S O2S C3S 80.2(4) 2_655 1_565 ? C3S O2S C3S 77.5(3) 3_775 1_565 ? C4S O2S K2 139.3(4) 3_775 . ? C4S O2S K2 137.83(7) 1_565 . ? C4S O2S K2 144.5(5) 2_655 . ? C3S O2S K2 135.3(4) 2_655 . ? C3S O2S K2 129.6(4) 3_775 . ? C3S O2S K2 133.68(12) 1_565 . ? O1S C2S C2S 53.4(9) 4_765 2_645 ? O1S C2S C2S 58.9(13) 4_765 3_765 ? C2S C2S C2S 60.0 2_645 3_765 ? O1S C2S C5S 107.3(20) 4_765 2_645 ? C2S C2S C5S 74.1(11) 2_645 2_645 ? C2S C2S C5S 130.8(10) 3_765 2_645 ? O1S C2S C5S 107.3(21) 4_765 . ? C2S C2S C5S 119.4(14) 2_645 . ? C2S C2S C5S 62.0(14) 3_765 . ? C5S C2S C5S 143.5(3) 2_645 . ? O1S C2S C5S 60.5(11) 4_765 3_765 ? C2S C2S C5S 27.8(8) 2_645 3_765 ? C2S C2S C5S 35.7(8) 3_765 3_765 ? C5S C2S C5S 95.2(4) 2_645 3_765 ? C5S C2S C5S 91.7(7) . 3_765 ? O1S C2S C4S 154.9(13) 4_765 2_645 ? C2S C2S C4S 102.8(4) 2_645 2_645 ? C2S C2S C4S 104.4(9) 3_765 2_645 ? C5S C2S C4S 67.9(4) 2_645 2_645 ? C5S C2S C4S 75.8(6) . 2_645 ? C5S C2S C4S 94.9(5) 3_765 2_645 ? O1S C2S C3S 138.3(19) 4_765 . ? C2S C2S C3S 109.0(6) 2_645 . ? C2S C2S C3S 79.4(7) 3_765 . ? C5S C2S C3S 101.2(3) 2_645 . ? C5S C2S C3S 43.3 . . ? C5S C2S C3S 87.5(4) 3_765 . ? C4S C2S C3S 33.6(6) 2_645 . ? O1S C2S C3S 129.6(15) 4_765 2_645 ? C2S C2S C3S 77.3(6) 2_645 2_645 ? C2S C2S C3S 107.7(3) 3_765 2_645 ? C5S C2S C3S 41.06(12) 2_645 2_645 ? C5S C2S C3S 105.4(4) . 2_645 ? C5S C2S C3S 81.42(14) 3_765 2_645 ? C4S C2S C3S 32.29(14) 2_645 2_645 ? C3S C2S C3S 62.2(4) . 2_645 ? O1S C2S C4S 111.7(15) 4_765 . ? C2S C2S C4S 80.1(9) 2_645 . ? C2S C2S C4S 54.9(2) 3_765 . ? C5S C2S C4S 102.9(5) 2_645 . ? C5S C2S C4S 52.7 . . ? C5S C2S C4S 57.0(4) 3_765 . ? C4S C2S C4S 49.6(7) 2_645 . ? C3S C2S C4S 30.5 . . ? C3S C2S C4S 63.0(5) 2_645 . ? O1S C2S C4S 106.3(13) 4_765 3_765 ? C2S C2S C4S 53.7(5) 2_645 3_765 ? C2S C2S C4S 77.6(7) 3_765 3_765 ? C5S C2S C4S 60.6(3) 2_645 3_765 ? C5S C2S C4S 98.4(5) . 3_765 ? C5S C2S C4S 50.7(3) 3_765 3_765 ? C4S C2S C4S 49.2(5) 2_645 3_765 ? C3S C2S C4S 62.9(5) . 3_765 ? C3S C2S C4S 31.2(4) 2_645 3_765 ? C4S C2S C4S 46.0(5) . 3_765 ? O1S C2S K1 33.2(8) 4_765 4_765 ? C2S C2S K1 83.76(14) 2_645 4_765 ? C2S C2S K1 83.8(2) 3_765 4_765 ? C5S C2S K1 109.2(5) 2_645 4_765 ? C5S C2S K1 106.1(2) . 4_765 ? C5S C2S K1 93.6(2) 3_765 4_765 ? C4S C2S K1 171.3(8) 2_645 4_765 ? C3S C2S K1 149.4(2) . 4_765 ? C3S C2S K1 148.2(6) 2_645 4_765 ? C4S C2S K1 138.3(2) . 4_765 ? C4S C2S K1 137.3(5) 3_765 4_765 ? C4S C3S C4S 96.7(8) . 2_645 ? C4S C3S C5S 82.6 . . ? C4S C3S C5S 92.28(11) 2_645 . ? C4S C3S O2S 65.0 . 1_545 ? C4S C3S O2S 60.2(5) 2_645 1_545 ? C5S C3S O2S 132.4 . 1_545 ? C4S C3S C2S 78.9 . . ? C4S C3S C2S 60.5(2) 2_645 . ? C5S C3S C2S 33.1 . . ? O2S C3S C2S 103.6 1_545 . ? C4S C3S C2S 59.9(3) . 3_765 ? C4S C3S C2S 78.6(2) 2_645 3_765 ? C5S C3S C2S 28.7(5) . 3_765 ? O2S C3S C2S 104.0(5) 1_545 3_765 ? C2S C3S C2S 23.3(4) . 3_765 ? C4S C3S C3S 78.6(5) . 2_645 ? C4S C3S C3S 18.2(3) 2_645 2_645 ? C5S C3S C3S 92.31(6) . 2_645 ? O2S C3S C3S 49.4(2) 1_545 2_645 ? C2S C3S C3S 59.3 . 2_645 ? C2S C3S C3S 71.5(4) 3_765 2_645 ? C4S C3S C3S 18.7(5) . 3_765 ? C4S C3S C3S 78.1(3) 2_645 3_765 ? C5S C3S C3S 85.9 . 3_765 ? O2S C3S C3S 52.7(2) 1_545 3_765 ? C2S C3S C3S 71.8(2) . 3_765 ? C2S C3S C3S 58.6(4) 3_765 3_765 ? C3S C3S C3S 60.0 2_645 3_765 ? C4S C3S C4S 48.2(3) . 3_765 ? C4S C3S C4S 48.5(5) 2_645 3_765 ? C5S C3S C4S 88.0 . 3_765 ? O2S C3S C4S 44.5 1_545 3_765 ? C2S C3S C4S 60.80(7) . 3_765 ? C2S C3S C4S 60.0(5) 3_765 3_765 ? C3S C3S C4S 30.5(3) 2_645 3_765 ? C3S C3S C4S 29.6(3) 3_765 3_765 ? C3S C4S C3S 143.1(8) . 3_765 ? C3S C4S O2S 75.1 . 1_545 ? C3S C4S O2S 78.3(5) 3_765 1_545 ? C3S C4S C5S 57.4 . . ? C3S C4S C5S 120.7(3) 3_765 . ? O2S C4S C5S 121.4 1_545 . ? C3S C4S C4S 102.4(4) . 3_765 ? C3S C4S C4S 40.9(7) 3_765 3_765 ? O2S C4S C4S 56.7(2) 1_545 3_765 ? C5S C4S C4S 99.9(2) . 3_765 ? C3S C4S C4S 42.4(4) . 2_645 ? C3S C4S C4S 100.9(7) 3_765 2_645 ? O2S C4S C4S 54.19(14) 1_545 2_645 ? C5S C4S C4S 67.4(2) . 2_645 ? C4S C4S C4S 60.0 3_765 2_645 ? C3S C4S C2S 87.8(5) . 3_765 ? C3S C4S C2S 85.9(8) 3_765 3_765 ? O2S C4S C2S 123.3(6) 1_545 3_765 ? C5S C4S C2S 35.2(6) . 3_765 ? C4S C4S C2S 76.0(7) 3_765 3_765 ? C4S C4S C2S 76.7(5) 2_645 3_765 ? C3S C4S C5S 120.9(4) . 3_765 ? C3S C4S C5S 50.4(5) 3_765 3_765 ? O2S C4S C5S 113.7(5) 1_545 3_765 ? C5S C4S C5S 71.7(4) . 3_765 ? C4S C4S C5S 57.0(6) 3_765 3_765 ? C4S C4S C5S 93.3(4) 2_645 3_765 ? C2S C4S C5S 36.6(2) 3_765 3_765 ? C3S C4S C2S 70.6 . . ? C3S C4S C2S 91.9(5) 3_765 . ? O2S C4S C2S 103.8 1_545 . ? C5S C4S C2S 32.6 . . ? C4S C4S C2S 67.6(2) 3_765 . ? C4S C4S C2S 54.5 2_645 . ? C2S C4S C2S 22.3(5) 3_765 . ? C5S C4S C2S 50.3(4) 3_765 . ? C3S C4S C2S 91.8(5) . 2_645 ? C3S C4S C2S 70.3(2) 3_765 2_645 ? O2S C4S C2S 103.8(5) 1_545 2_645 ? C5S C4S C2S 51.4(3) . 2_645 ? C4S C4S C2S 54.0(3) 3_765 2_645 ? C4S C4S C2S 66.4(6) 2_645 2_645 ? C2S C4S C2S 22.0(5) 3_765 2_645 ? C5S C4S C2S 29.4(4) 3_765 2_645 ? C2S C4S C2S 22.4(4) . 2_645 ? C3S C4S C3S 71.8(3) . 2_645 ? C3S C4S C3S 71.5(5) 3_765 2_645 ? O2S C4S C3S 48.1 1_545 2_645 ? C5S C4S C3S 83.4(2) . 2_645 ? C4S C4S C3S 30.6(3) 3_765 2_645 ? C4S C4S C3S 29.5(3) 2_645 2_645 ? C2S C4S C3S 75.1(6) 3_765 2_645 ? C5S C4S C3S 74.8(4) 3_765 2_645 ? C2S C4S C3S 57.02(8) . 2_645 ? C2S C4S C3S 56.3(5) 2_645 2_645 ? C2S C5S C2S 43.9(10) 3_765 . ? C2S C5S C3S 110.2(4) 3_765 . ? C2S C5S C3S 103.6 . . ? C2S C5S O1S 27.56(6) 3_765 4_765 ? C2S C5S O1S 26.9(8) . 4_765 ? C3S C5S O1S 124.5(5) . 4_765 ? C2S C5S C2S 21.5(5) 3_765 2_645 ? C2S C5S C2S 24.9(7) . 2_645 ? C3S C5S C2S 101.05(13) . 2_645 ? O1S C5S C2S 24.2(4) 4_765 2_645 ? C2S C5S C4S 76.9(3) 3_765 . ? C2S C5S C4S 94.8 . . ? C3S C5S C4S 40.0 . . ? O1S C5S C4S 100.8(4) 4_765 . ? C2S C5S C4S 77.9(3) 2_645 . ? C2S C5S C4S 89.9(7) 3_765 2_645 ? C2S C5S C4S 67.7(4) . 2_645 ? C3S C5S C4S 37.3(5) . 2_645 ? O1S C5S C4S 92.2(9) 4_765 2_645 ? C2S C5S C4S 72.7(6) 2_645 2_645 ? C4S C5S C4S 55.6(6) . 2_645 ? C2S C5S C5S 54.7(6) 3_765 2_645 ? C2S C5S C5S 17.5(2) . 2_645 ? C3S C5S C5S 86.9 . 2_645 ? O1S C5S C5S 43.8(6) 4_765 2_645 ? C2S C5S C5S 33.3(4) 2_645 2_645 ? C4S C5S C5S 85.0(3) . 2_645 ? C4S C5S C5S 50.4(5) 2_645 2_645 ? C2S C5S C5S 19.1(3) 3_765 3_765 ? C2S C5S C5S 55.0(5) . 3_765 ? C3S C5S C5S 93.4 . 3_765 ? O1S C5S C5S 45.6(3) 4_765 3_765 ? C2S C5S C5S 30.1(3) 2_645 3_765 ? C4S C5S C5S 57.98(12) . 3_765 ? C4S C5S C5S 80.9(2) 2_645 3_765 ? C5S C5S C5S 60.0 2_645 3_765 ? C5T O1T C4T 162.0 . . ? C5T O1T C5T 78.7(6) . 2_665 ? C4T O1T C5T 85.0(5) . 2_665 ? C5T O1T C1T 118.2 . . ? C4T O1T C1T 63.5 . . ? C5T O1T C1T 118.22(9) 2_665 . ? C5T O1T C5T 36.1(4) . 3_565 ? C4T O1T C5T 125.9(4) . 3_565 ? C5T O1T C5T 48.6(2) 2_665 3_565 ? C1T O1T C5T 110.51(11) . 3_565 ? C5T O1T O1T 29.8(2) . 3_565 ? C4T O1T O1T 134.7(4) . 3_565 ? C5T O1T O1T 67.0(2) 2_665 3_565 ? C1T O1T O1T 98.34(12) . 3_565 ? C5T O1T O1T 19.09(12) 3_565 3_565 ? C5T O1T O1T 77.4(4) . 2_665 ? C4T O1T O1T 84.9(4) . 2_665 ? C5T O1T O1T 12.91(14) 2_665 2_665 ? C1T O1T O1T 107.2 . 2_665 ? C5T O1T O1T 43.39(10) 3_565 2_665 ? O1T O1T O1T 60.0 3_565 2_665 ? C5T O1T C4T 37.19(9) . 3_565 ? C4T O1T C4T 136.2(2) . 3_565 ? C5T O1T C4T 89.5(3) 2_665 3_565 ? C1T O1T C4T 81.64(13) . 3_565 ? C5T O1T C4T 42.5(3) 3_565 3_565 ? O1T O1T C4T 23.5(2) 3_565 3_565 ? O1T O1T C4T 80.81(14) 2_665 3_565 ? C5T O1T C3T 85.9 . . ? C4T O1T C3T 93.2 . . ? C5T O1T C3T 111.4(4) 2_665 . ? C1T O1T C3T 32.5 . . ? C5T O1T C3T 82.7(2) 3_565 . ? O1T O1T C3T 67.4(2) 3_565 . ? O1T O1T C3T 98.5(3) 2_665 . ? C4T O1T C3T 49.16(14) 3_565 . ? C5T O1T C3T 120.7(5) . 2_665 ? C4T O1T C3T 43.4(5) . 2_665 ? C5T O1T C3T 64.0(4) 2_665 2_665 ? C1T O1T C3T 56.6(3) . 2_665 ? C5T O1T C3T 86.5(3) 3_565 2_665 ? O1T O1T C3T 91.5(3) 3_565 2_665 ? O1T O1T C3T 56.0(3) 2_665 2_665 ? C4T O1T C3T 95.9(2) 3_565 2_665 ? C3T O1T C3T 69.1(3) . 2_665 ? C3T C1T C4T 127.1 . . ? C3T C1T C2T 38.4(7) . 3_565 ? C4T C1T C2T 118.9(6) . 3_565 ? C3T C1T O1T 98.1 . . ? C4T C1T O1T 33.1 . . ? C2T C1T O1T 108.0(3) 3_565 . ? C3T C1T C2T 79.1 . . ? C4T C1T C2T 93.8 . . ? C2T C1T C2T 40.8(7) 3_565 . ? O1T C1T C2T 105.4 . . ? C3T C1T C3T 104.9(6) . 2_665 ? C4T C1T C3T 61.0(2) . 2_665 ? C2T C1T C3T 70.4(2) 3_565 2_665 ? O1T C1T C3T 80.58(10) . 2_665 ? C2T C1T C3T 33.7(4) . 2_665 ? C3T C1T C5T 80.6 . . ? C4T C1T C5T 49.9 . . ? C2T C1T C5T 95.2(3) 3_565 . ? O1T C1T C5T 17.5 . . ? C2T C1T C5T 103.7 . . ? C3T C1T C5T 86.9(3) 2_665 . ? C3T C1T C2T 59.6(5) . 2_665 ? C4T C1T C2T 95.9(3) . 2_665 ? C2T C1T C2T 25.1(4) 3_565 2_665 ? O1T C1T C2T 94.5(2) . 2_665 ? C2T C1T C2T 23.2(4) . 2_665 ? C3T C1T C2T 46.0(4) 2_665 2_665 ? C5T C1T C2T 87.3(2) . 2_665 ? C3T C1T C4T 38.5(2) . 3_565 ? C4T C1T C4T 89.7(3) . 3_565 ? C2T C1T C4T 60.2(5) 3_565 3_565 ? O1T C1T C4T 59.6(2) . 3_565 ? C2T C1T C4T 89.2(3) . 3_565 ? C3T C1T C4T 96.1(3) 2_665 3_565 ? C5T C1T C4T 42.2(2) . 3_565 ? C2T C1T C4T 66.1(2) 2_665 3_565 ? C2T C2T C2T 60.0 3_565 2_665 ? C2T C2T C3T 141.4(6) 3_565 2_665 ? C2T C2T C3T 105.1(13) 2_665 2_665 ? C2T C2T C1T 116.2(6) 3_565 2_665 ? C2T C2T C1T 65.1(8) 2_665 2_665 ? C3T C2T C1T 40.2(5) 2_665 2_665 ? C2T C2T C1T 74.0(7) 3_565 . ? C2T C2T C1T 123.5(6) 2_665 . ? C3T C2T C1T 90.6(8) 2_665 . ? C1T C2T C1T 116.0(3) 2_665 . ? C2T C2T C3T 35.9(6) 3_565 . ? C2T C2T C3T 89.5(8) 2_665 . ? C3T C2T C3T 118.7(5) 2_665 . ? C1T C2T C3T 120.6(4) 2_665 . ? C1T C2T C3T 38.3 . . ? C2T C2T C3T 57.3(7) 3_565 3_565 ? C2T C2T C3T 18.6 2_665 3_565 ? C3T C2T C3T 96.7(6) 2_665 3_565 ? C1T C2T C3T 60.2(2) 2_665 3_565 ? C1T C2T C3T 108.0(4) . 3_565 ? C3T C2T C3T 78.8(6) . 3_565 ? C2T C2T C1T 33.2(5) 3_565 3_565 ? C2T C2T C1T 38.7(4) 2_665 3_565 ? C3T C2T C1T 112.1(6) 2_665 3_565 ? C1T C2T C1T 83.1(3) 2_665 3_565 ? C1T C2T C1T 85.0(4) . 3_565 ? C3T C2T C1T 52.0(4) . 3_565 ? C3T C2T C1T 27.2(2) 3_565 3_565 ? C2T C2T C4T 101.4(4) 3_565 . ? C2T C2T C4T 118.7 2_665 . ? C3T C2T C4T 51.8(7) 2_665 . ? C1T C2T C4T 78.1(4) 2_665 . ? C1T C2T C4T 39.9 . . ? C3T C2T C4T 68.7 . . ? C3T C2T C4T 100.37(14) 3_565 . ? C1T C2T C4T 92.3(2) 3_565 . ? C2T C2T C4T 91.0(4) 3_565 2_665 ? C2T C2T C4T 53.7(4) 2_665 2_665 ? C3T C2T C4T 56.4(7) 2_665 2_665 ? C1T C2T C4T 27.6(3) 2_665 2_665 ? C1T C2T C4T 99.8(2) . 2_665 ? C3T C2T C4T 93.8(3) . 2_665 ? C3T C2T C4T 40.91(12) 3_565 2_665 ? C1T C2T C4T 57.96(7) 3_565 2_665 ? C4T C2T C4T 70.7(3) . 2_665 ? C2T C3T C1T 101.4(11) 3_565 . ? C2T C3T C4T 99.6(10) 3_565 3_565 ? C1T C3T C4T 118.2(4) . 3_565 ? C2T C3T C2T 39.0(11) 3_565 . ? C1T C3T C2T 62.7 . . ? C4T C3T C2T 113.0(6) 3_565 . ? C2T C3T C1T 55.7(7) 3_565 3_565 ? C1T C3T C1T 130.6(6) . 3_565 ? C4T C3T C1T 44.9(3) 3_565 3_565 ? C2T C3T C1T 82.0(6) . 3_565 ? C2T C3T C2T 20.0(6) 3_565 2_665 ? C1T C3T C2T 93.2(6) . 2_665 ? C4T C3T C2T 87.7(3) 3_565 2_665 ? C2T C3T C2T 33.2(6) . 2_665 ? C1T C3T C2T 49.4 3_565 2_665 ? C2T C3T O1T 111.7(9) 3_565 . ? C1T C3T O1T 49.4 . . ? C4T C3T O1T 68.8(4) 3_565 . ? C2T C3T O1T 82.3 . . ? C1T C3T O1T 95.2(3) 3_565 . ? C2T C3T O1T 92.5(3) 2_665 . ? C2T C3T C5T 113.3(7) 3_565 . ? C1T C3T C5T 68.1 . . ? C4T C3T C5T 50.3(4) 3_565 . ? C2T C3T C5T 93.2 . . ? C1T C3T C5T 81.7(2) 3_565 . ? C2T C3T C5T 93.4(2) 2_665 . ? O1T C3T C5T 18.7 . . ? C2T C3T O1T 89.9(8) 3_565 3_565 ? C1T C3T O1T 104.0(4) . 3_565 ? C4T C3T O1T 19.8(2) 3_565 3_565 ? C2T C3T O1T 94.7(4) . 3_565 ? C1T C3T O1T 42.9(2) 3_565 3_565 ? C2T C3T O1T 74.1(3) 2_665 3_565 ? O1T C3T O1T 56.6(3) . 3_565 ? C5T C3T O1T 40.0(3) . 3_565 ? C2T C3T C4T 100.5(10) 3_565 . ? C1T C3T C4T 29.9 . . ? C4T C3T C4T 89.3(4) 3_565 . ? C2T C3T C4T 64.9 . . ? C1T C3T C4T 105.2(5) 3_565 . ? C2T C3T C4T 84.4(5) 2_665 . ? O1T C3T C4T 22.4 . . ? C5T C3T C4T 40.5 . . ? O1T C3T C4T 74.1(4) 3_565 . ? C2T C3T C3T 57.7(7) 3_565 2_665 ? C1T C3T C3T 49.2(5) . 2_665 ? C4T C3T C3T 101.7(3) 3_565 2_665 ? C2T C3T C3T 22.43(13) . 2_665 ? C1T C3T C3T 85.2(2) 3_565 2_665 ? C2T C3T C3T 44.6(3) 2_665 2_665 ? O1T C3T C3T 59.91(13) . 2_665 ? C5T C3T C3T 71.6 . 2_665 ? O1T C3T C3T 82.0(2) 3_565 2_665 ? C4T C3T C3T 43.3(3) . 2_665 ? C2T C3T C3T 38.9(6) 3_565 3_565 ? C1T C3T C3T 108.0(5) . 3_565 ? C4T C3T C3T 62.4(4) 3_565 3_565 ? C2T C3T C3T 56.6(4) . 3_565 ? C1T C3T C3T 25.9(2) 3_565 3_565 ? C2T C3T C3T 25.6(2) 2_665 3_565 ? O1T C3T C3T 86.8(3) . 3_565 ? C5T C3T C3T 80.16(13) . 3_565 ? O1T C3T C3T 51.0(3) 3_565 3_565 ? C4T C3T C3T 88.4(4) . 3_565 ? C3T C3T C3T 60.0 2_665 3_565 ? O1T C4T C1T 83.3 . . ? O1T C4T C5T 64.0(4) . 2_665 ? C1T C4T C5T 117.5(4) . 2_665 ? O1T C4T C5T 7.9 . . ? C1T C4T C5T 84.8 . . ? C5T C4T C5T 56.9(5) 2_665 . ? O1T C4T C3T 116.9(7) . 2_665 ? C1T C4T C3T 74.1(4) . 2_665 ? C5T C4T C3T 76.0(7) 2_665 2_665 ? C5T C4T C3T 110.1(7) . 2_665 ? O1T C4T O1T 71.6(4) . 2_665 ? C1T C4T O1T 108.5(3) . 2_665 ? C5T C4T O1T 14.18(14) 2_665 2_665 ? C5T C4T O1T 63.9(4) . 2_665 ? C3T C4T O1T 62.0(6) 2_665 2_665 ? O1T C4T C2T 101.2 . . ? C1T C4T C2T 46.2 . . ? C5T C4T C2T 88.0(2) 2_665 . ? C5T C4T C2T 96.9 . . ? C3T C4T C2T 28.6(5) 2_665 . ? O1T C4T C2T 74.40(12) 2_665 . ? O1T C4T C3T 64.4 . . ? C1T C4T C3T 23.0 . . ? C5T C4T C3T 96.0(5) 2_665 . ? C5T C4T C3T 64.2 . . ? C3T C4T C3T 74.2(5) 2_665 . ? O1T C4T C3T 89.3(4) 2_665 . ? C2T C4T C3T 46.4 . . ? O1T C4T C1T 100.1(4) . 2_665 ? C1T C4T C1T 86.6(2) . 2_665 ? C5T C4T C1T 52.8(4) 2_665 2_665 ? C5T C4T C1T 92.4(4) . 2_665 ? C3T C4T C1T 23.2(3) 2_665 2_665 ? O1T C4T C1T 38.8(3) 2_665 2_665 ? C2T C4T C1T 41.7(2) . 2_665 ? C3T C4T C1T 78.1(3) . 2_665 ? O1T C4T C5T 38.6(3) . 3_565 ? C1T C4T C5T 89.2(2) . 3_565 ? C5T C4T C5T 33.1(2) 2_665 3_565 ? C5T C4T C5T 30.7(3) . 3_565 ? C3T C4T C5T 82.3(5) 2_665 3_565 ? O1T C4T C5T 35.09(15) 2_665 3_565 ? C2T C4T C5T 78.10(9) . 3_565 ? C3T C4T C5T 66.2(3) . 3_565 ? C1T C4T C5T 62.3(2) 2_665 3_565 ? O1T C4T C2T 78.1(3) . 3_565 ? C1T C4T C2T 33.5(4) . 3_565 ? C5T C4T C2T 86.1(4) 2_665 3_565 ? C5T C4T C2T 75.1(3) . 3_565 ? C3T C4T C2T 51.4(2) 2_665 3_565 ? O1T C4T C2T 75.5(2) 2_665 3_565 ? C2T C4T C2T 24.9(4) . 3_565 ? C3T C4T C2T 23.1(4) . 3_565 ? C1T C4T C2T 55.91(14) 2_665 3_565 ? C5T C4T C2T 64.3(4) 3_565 3_565 ? O1T C5T O1T 137.3(4) . 3_565 ? O1T C5T C5T 128.8(5) . 3_565 ? O1T C5T C5T 25.8(2) 3_565 3_565 ? O1T C5T C5T 75.6(6) . 2_665 ? O1T C5T C5T 83.5(2) 3_565 2_665 ? C5T C5T C5T 60.0 3_565 2_665 ? O1T C5T C4T 128.6(2) . 3_565 ? O1T C5T C4T 31.0(3) 3_565 3_565 ? C5T C5T C4T 56.6(4) 3_565 3_565 ? C5T C5T C4T 110.1(4) 2_665 3_565 ? O1T C5T C4T 10.1 . . ? O1T C5T C4T 129.0(4) 3_565 . ? C5T C5T C4T 118.7(5) 3_565 . ? C5T C5T C4T 66.5(5) 2_665 . ? C4T C5T C4T 126.1(2) 3_565 . ? O1T C5T O1T 83.5(5) . 2_665 ? O1T C5T O1T 69.6(2) 3_565 2_665 ? C5T C5T O1T 47.84(15) 3_565 2_665 ? C5T C5T O1T 15.13(15) 2_665 2_665 ? C4T C5T O1T 95.1(2) 3_565 2_665 ? C4T C5T O1T 73.6(5) . 2_665 ? O1T C5T C1T 44.3 . . ? O1T C5T C1T 103.87(11) 3_565 . ? C5T C5T C1T 114.56(8) 3_565 . ? C5T C5T C1T 96.8(3) 2_665 . ? C4T C5T C1T 85.0(2) 3_565 . ? C4T C5T C1T 45.3 . . ? O1T C5T C1T 94.2(2) 2_665 . ? O1T C5T C3T 75.5 . . ? O1T C5T C3T 76.0(2) 3_565 . ? C5T C5T C3T 94.0(2) 3_565 . ? C5T C5T C3T 107.53(7) 2_665 . ? C4T C5T C3T 53.8(2) 3_565 . ? C4T C5T C3T 75.2 . . ? O1T C5T C3T 97.67(9) 2_665 . ? C1T C5T C3T 31.3 . . ? O1T C5T C4T 92.2(4) . 2_665 ? O1T C5T C4T 55.4(2) 3_565 2_665 ? C5T C5T C4T 36.7(2) 3_565 2_665 ? C5T C5T C4T 30.6(3) 2_665 2_665 ? C4T C5T C4T 79.7(2) 3_565 2_665 ? C4T C5T C4T 82.1(4) . 2_665 ? O1T C5T C4T 15.45(12) 2_665 2_665 ? C1T C5T C4T 91.7(2) . 2_665 ? C3T C5T C4T 87.62(11) . 2_665 ? O1V O1V O1V 60.0 3_665 2_655 ? O1V O1V C3V 154.9(12) 3_665 3_665 ? O1V O1V C3V 127.6(24) 2_655 3_665 ? O1V O1V C3V 69.0(19) 3_665 . ? O1V O1V C3V 18.3(9) 2_655 . ? C3V O1V C3V 112.1(6) 3_665 . ? O1V O1V C3V 38.8(19) 3_665 2_655 ? O1V O1V C3V 94.9(19) 2_655 2_655 ? C3V O1V C3V 119.4(4) 3_665 2_655 ? C3V O1V C3V 97.0(5) . 2_655 ? O1V O1V C5V 133.3(4) 3_665 3_665 ? O1V O1V C5V 113.9(17) 2_655 3_665 ? C3V O1V C5V 24.25(7) 3_665 3_665 ? C3V O1V C5V 96.0(4) . 3_665 ? C3V O1V C5V 106.03(11) 2_655 3_665 ? O1V O1V C5V 69.8(15) 3_665 . ? O1V O1V C5V 37.4(2) 2_655 . ? C3V O1V C5V 102.2(5) 3_665 . ? C3V O1V C5V 20.9 . . ? C3V O1V C5V 86.6(4) 2_655 . ? C5V O1V C5V 81.4(4) 3_665 . ? O1V O1V C5V 53.7(14) 3_665 2_655 ? O1V O1V C5V 97.5(16) 2_655 2_655 ? C3V O1V C5V 101.7(2) 3_665 2_655 ? C3V O1V C5V 92.5(4) . 2_655 ? C3V O1V C5V 22.39(11) 2_655 2_655 ? C5V O1V C5V 84.75(13) 3_665 2_655 ? C5V O1V C5V 76.3(3) . 2_655 ? C2V C1V C2V 96.87(7) 3_665 2_655 ? C2V C1V C2V 96.3(4) 3_665 . ? C2V C1V C2V 93.4(4) 2_655 . ? C2V C1V C4V 38.9(6) 3_665 . ? C2V C1V C4V 65.3(5) 2_655 . ? C2V C1V C4V 118.6 . . ? C2V C1V C4V 65.5(8) 3_665 2_655 ? C2V C1V C4V 117.0(3) 2_655 2_655 ? C2V C1V C4V 37.7(4) . 2_655 ? C4V C1V C4V 100.3(3) . 2_655 ? C2V C1V C4V 117.9(2) 3_665 3_665 ? C2V C1V C4V 36.7(7) 2_655 3_665 ? C2V C1V C4V 62.7(4) . 3_665 ? C4V C1V C4V 98.3(3) . 3_665 ? C4V C1V C4V 96.93(9) 2_655 3_665 ? C2V C1V C5V 20.2(5) 3_665 2_655 ? C2V C1V C5V 92.3(2) 2_655 2_655 ? C2V C1V C5V 76.8(3) . 2_655 ? C4V C1V C5V 49.7(3) . 2_655 ? C4V C1V C5V 50.6(2) 2_655 2_655 ? C4V C1V C5V 103.1(2) 3_665 2_655 ? C2V C1V C5V 76.8(5) 3_665 . ? C2V C1V C5V 20.7(4) 2_655 . ? C2V C1V C5V 90.4 . . ? C4V C1V C5V 49.9 . . ? C4V C1V C5V 103.2(2) 2_655 . ? C4V C1V C5V 48.4(3) 3_665 . ? C5V C1V C5V 71.7(3) 2_655 . ? C2V C1V C5V 91.4(3) 3_665 3_665 ? C2V C1V C5V 74.8(6) 2_655 3_665 ? C2V C1V C5V 19.9(3) . 3_665 ? C4V C1V C5V 103.4(2) . 3_665 ? C4V C1V C5V 48.08(14) 2_655 3_665 ? C4V C1V C5V 48.9(2) 3_665 3_665 ? C5V C1V C5V 71.21(15) 2_655 3_665 ? C5V C1V C5V 70.5(3) . 3_665 ? C5V C2V C4V 110.3(6) 3_665 2_655 ? C5V C2V C1V 130.4(8) 3_665 . ? C4V C2V C1V 83.6(5) 2_655 . ? C5V C2V C4V 74.3(8) 3_665 3_665 ? C4V C2V C4V 140.3(9) 2_655 3_665 ? C1V C2V C4V 67.0(3) . 3_665 ? C5V C2V C3V 15.8(2) 3_665 3_665 ? C4V C2V C3V 95.1(4) 2_655 3_665 ? C1V C2V C3V 126.5(5) . 3_665 ? C4V C2V C3V 82.8(5) 3_665 3_665 ? C5V C2V C2V 89.3(9) 3_665 2_655 ? C4V C2V C2V 111.7(8) 2_655 2_655 ? C1V C2V C2V 43.0(3) . 2_655 ? C4V C2V C2V 29.2(5) 3_665 2_655 ? C3V C2V C2V 90.9(6) 3_665 2_655 ? C5V C2V C2V 112.3(7) 3_665 3_665 ? C4V C2V C2V 52.0(8) 2_655 3_665 ? C1V C2V C2V 40.4(2) . 3_665 ? C4V C2V C2V 89.1(5) 3_665 3_665 ? C3V C2V C2V 99.8(4) 3_665 3_665 ? C2V C2V C2V 60.0 2_655 3_665 ? C5V C3V O1V 116.3(3) . 2_655 ? C5V C3V O1V 110.8 . . ? O1V C3V O1V 6.8(4) 2_655 . ? C5V C3V C2V 19.5(4) . 2_655 ? O1V C3V C2V 104.2(6) 2_655 2_655 ? O1V C3V C2V 97.8(4) . 2_655 ? C5V C3V O1V 109.4(2) . 3_665 ? O1V C3V O1V 13.6(8) 2_655 3_665 ? O1V C3V O1V 16.1(5) . 3_665 ? C2V C3V O1V 101.2(6) 2_655 3_665 ? C5V C3V C4V 48.6(2) . 3_665 ? O1V C3V C4V 90.7(4) 2_655 3_665 ? O1V C3V C4V 84.0(3) . 3_665 ? C2V C3V C4V 29.6(4) 2_655 3_665 ? O1V C3V C4V 94.3(6) 3_665 3_665 ? C5V C3V C4V 39.4 . . ? O1V C3V C4V 88.8(5) 2_655 . ? O1V C3V C4V 86.0 . . ? C2V C3V C4V 47.6(5) 2_655 . ? O1V C3V C4V 77.4(3) 3_665 . ? C4V C3V C4V 72.1(3) 3_665 . ? C2V C4V C2V 98.8(10) 3_665 2_655 ? C2V C4V C5V 34.1(2) 3_665 2_655 ? C2V C4V C5V 104.6(7) 2_655 2_655 ? C2V C4V C1V 55.9(5) 3_665 . ? C2V C4V C1V 51.2(3) 2_655 . ? C5V C4V C1V 81.4(4) 2_655 . ? C2V C4V C5V 113.1(5) 3_665 . ? C2V C4V C5V 34.4(2) 2_655 . ? C5V C4V C5V 98.8(4) 2_655 . ? C1V C4V C5V 82.2 . . ? C2V C4V C3V 55.3(3) 3_665 2_655 ? C2V C4V C3V 101.9(5) 2_655 2_655 ? C5V C4V C3V 21.41(8) 2_655 2_655 ? C1V C4V C3V 95.7(3) . 2_655 ? C5V C4V C3V 85.0(4) . 2_655 ? C2V C4V C3V 107.1(4) 3_665 . ? C2V C4V C3V 49.62(7) 2_655 . ? C5V C4V C3V 85.3(4) 2_655 . ? C1V C4V C3V 91.5 . . ? C5V C4V C3V 17.7 . . ? C3V C4V C3V 69.0(4) 2_655 . ? C3V C5V C2V 144.7(7) . 2_655 ? C3V C5V C4V 110.0(2) . 3_665 ? C2V C5V C4V 35.6(6) 2_655 3_665 ? C3V C5V C4V 123.0 . . ? C2V C5V C4V 71.3(8) 2_655 . ? C4V C5V C4V 98.8(4) 3_665 . ? C3V C5V O1V 39.4(4) . 2_655 ? C2V C5V O1V 114.8(9) 2_655 2_655 ? C4V C5V O1V 90.9(4) 3_665 2_655 ? C4V C5V O1V 94.5(5) . 2_655 ? C3V C5V O1V 48.3 . . ? C2V C5V O1V 105.6(6) 2_655 . ? C4V C5V O1V 83.6(3) 3_665 . ? C4V C5V O1V 89.9 . . ? O1V C5V O1V 9.3(3) 2_655 . ? C3V C5V O1V 48.2(3) . 3_665 ? C2V C5V O1V 112.3(9) 2_655 3_665 ? C4V C5V O1V 94.8(6) 3_665 3_665 ? C4V C5V O1V 82.3(3) . 3_665 ? O1V C5V O1V 12.4(5) 2_655 3_665 ? O1V C5V O1V 12.7(4) . 3_665 ? C3V C5V C1V 133.2 . . ? C2V C5V C1V 30.6(7) 2_655 . ? C4V C5V C1V 50.9(4) 3_665 . ? C4V C5V C1V 47.9 . . ? O1V C5V C1V 94.2(3) 2_655 . ? O1V C5V C1V 85.1 . . ? O1V C5V C1V 87.6(3) 3_665 . ? _refine_diff_density_max 0.620 _refine_diff_density_min -0.569 _refine_diff_density_rms 0.084 data_dw0117 _database_code_CSD 164067 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(Mn (C5 H5)3)2, Mg (C4 H8 O)6, (C4 H8 O)2' _chemical_formula_sum 'C62 H94 Mg Mn2 O8' _chemical_formula_weight 1101.56 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' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 25.0027(9) _cell_length_b 10.7118(6) _cell_length_c 24.0194(10) _cell_angle_alpha 90.00 _cell_angle_beta 112.560(2) _cell_angle_gamma 90.00 _cell_volume 5940.7(5) _cell_formula_units_Z 4 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 12535 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 25.03 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.232 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2368 _exptl_absorpt_coefficient_mu 0.487 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.953 _exptl_absorpt_correction_T_max 1.071 _exptl_absorpt_process_details 'Sortav Blessing (1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 180(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method 'Thin slice \w and \f scans' _diffrn_standards_number 0 _diffrn_reflns_number 18733 _diffrn_reflns_av_R_equivalents 0.0736 _diffrn_reflns_av_sigmaI/netI 0.0607 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 3.53 _diffrn_reflns_theta_max 24.99 _reflns_number_total 4500 _reflns_number_gt 3374 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V. 1998)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction ; HKL Denzo and Scalepack (Otwinowski & Minor 1997) ; _computing_structure_solution 'SHELXS-97 (Sheldrick 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick 1997)' _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1312P)^2^+17.8103P] 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 4500 _refine_ls_number_parameters 302 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.1046 _refine_ls_R_factor_gt 0.0778 _refine_ls_wR_factor_ref 0.2314 _refine_ls_wR_factor_gt 0.2092 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.056 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.001 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 _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.09856(3) 0.76645(7) 0.13376(3) 0.0465(3) Uani 1 1 d . . . Mg1 Mg 0.2500 1.2500 0.0000 0.0328(5) Uani 1 2 d S . . O1 O 0.19196(12) 1.2080(3) 0.04098(13) 0.0391(7) Uani 1 1 d . . . O2 O 0.29485(12) 1.3752(3) 0.07017(13) 0.0384(7) Uani 1 1 d . . . O3 O 0.30290(13) 1.1018(3) 0.04765(13) 0.0400(8) Uani 1 1 d . . . C1 C -0.0024(2) 0.7358(6) 0.0999(3) 0.0642(16) Uani 1 1 d . . . H1 H -0.0057 0.6544 0.0832 0.077 Uiso 1 1 calc R . . C2 C 0.0071(2) 0.8474(6) 0.0737(3) 0.0663(16) Uani 1 1 d . . . H2 H 0.0110 0.8545 0.0360 0.080 Uiso 1 1 calc R . . C3 C 0.0099(2) 0.9449(6) 0.1130(3) 0.0692(17) Uani 1 1 d . . . H3 H 0.0164 1.0303 0.1069 0.083 Uiso 1 1 calc R . . C4 C 0.0017(2) 0.8962(7) 0.1623(3) 0.0761(19) Uani 1 1 d . . . H4 H 0.0014 0.9429 0.1958 0.091 Uiso 1 1 calc R . . C5 C -0.0061(2) 0.7671(7) 0.1551(3) 0.0709(18) Uani 1 1 d . . . H5 H -0.0127 0.7110 0.1824 0.085 Uiso 1 1 calc R . . C6 C 0.1521(2) 0.8718(5) 0.2240(2) 0.0541(14) Uani 1 1 d . . . H6 H 0.1271 0.9422 0.2156 0.065 Uiso 1 1 calc R . . C7 C 0.1405(2) 0.7508(5) 0.2405(2) 0.0532(14) Uani 1 1 d . . . H7 H 0.1060 0.7253 0.2451 0.064 Uiso 1 1 calc R . . C8 C 0.1877(3) 0.6772(6) 0.2487(3) 0.0649(16) Uani 1 1 d . . . H8 H 0.1912 0.5914 0.2596 0.078 Uiso 1 1 calc R . . C9 C 0.2294(3) 0.7474(7) 0.2385(3) 0.0720(19) Uani 1 1 d . . . H9 H 0.2665 0.7190 0.2418 0.086 Uiso 1 1 calc R . . C10 C 0.2072(3) 0.8679(7) 0.2225(3) 0.0695(17) Uani 1 1 d . . . H10 H 0.2264 0.9354 0.2124 0.083 Uiso 1 1 calc R . . C11 C 0.1565(3) 0.7339(6) 0.0756(3) 0.0707(18) Uani 1 1 d . . . H11 H 0.1892 0.7834 0.0979 0.085 Uiso 1 1 calc R . . C12 C 0.1142(4) 0.7623(6) 0.0198(4) 0.082(2) Uani 1 1 d . . . H12 H 0.1130 0.8355 -0.0030 0.098 Uiso 1 1 calc R . . C13 C 0.0741(3) 0.6659(8) 0.0027(3) 0.079(2) Uani 1 1 d . . . H13 H 0.0408 0.6618 -0.0338 0.094 Uiso 1 1 calc R . . C14 C 0.0907(3) 0.5775(6) 0.0474(3) 0.0687(16) Uani 1 1 d . . . H14 H 0.0707 0.5020 0.0472 0.082 Uiso 1 1 calc R . . C15 C 0.1413(3) 0.6165(6) 0.0928(3) 0.0688(17) Uani 1 1 d . . . H15 H 0.1623 0.5727 0.1291 0.083 Uiso 1 1 calc R . . C16 C 0.1360(2) 1.2700(5) 0.0276(2) 0.0493(13) Uani 1 1 d . . . H16A H 0.1073 1.2418 -0.0117 0.059 Uiso 1 1 calc R . . H16B H 0.1402 1.3617 0.0265 0.059 Uiso 1 1 calc R . . C17 C 0.1180(3) 1.2336(8) 0.0770(4) 0.097(3) Uani 1 1 d . . . H17A H 0.1301 1.2976 0.1092 0.117 Uiso 1 1 calc R . . H17B H 0.0754 1.2244 0.0618 0.117 Uiso 1 1 calc R . . C18 C 0.1456(3) 1.1176(7) 0.0996(4) 0.098(3) Uani 1 1 d . . . H18A H 0.1204 1.0472 0.0783 0.118 Uiso 1 1 calc R . . H18B H 0.1539 1.1101 0.1432 0.118 Uiso 1 1 calc R . . C19 C 0.2009(2) 1.1165(5) 0.0888(2) 0.0524(13) Uani 1 1 d . . . H19A H 0.2341 1.1404 0.1258 0.063 Uiso 1 1 calc R . . H19B H 0.2082 1.0326 0.0759 0.063 Uiso 1 1 calc R . . C20 C 0.3478(2) 1.4441(5) 0.0781(2) 0.0488(12) Uani 1 1 d . . . H20A H 0.3418 1.4979 0.0427 0.059 Uiso 1 1 calc R . . H20B H 0.3800 1.3856 0.0831 0.059 Uiso 1 1 calc R . . C21 C 0.3613(2) 1.5223(5) 0.1341(2) 0.0558(14) Uani 1 1 d . . . H21A H 0.3794 1.6025 0.1305 0.067 Uiso 1 1 calc R . . H21B H 0.3876 1.4774 0.1703 0.067 Uiso 1 1 calc R . . C22 C 0.3027(2) 1.5432(5) 0.1370(2) 0.0517(13) Uani 1 1 d . . . H22A H 0.2814 1.6115 0.1097 0.062 Uiso 1 1 calc R . . H22B H 0.3063 1.5626 0.1786 0.062 Uiso 1 1 calc R . . C23 C 0.2735(2) 1.4186(5) 0.1162(2) 0.0445(11) Uani 1 1 d . . . H23A H 0.2841 1.3589 0.1502 0.053 Uiso 1 1 calc R . . H23B H 0.2308 1.4282 0.0986 0.053 Uiso 1 1 calc R . . C24 C 0.2977(2) 0.9698(4) 0.0308(2) 0.0509(13) Uani 1 1 d . . . H24A H 0.3133 0.9545 -0.0008 0.061 Uiso 1 1 calc R . . H24B H 0.2567 0.9430 0.0154 0.061 Uiso 1 1 calc R . . C25 C 0.3326(3) 0.9007(5) 0.0878(3) 0.0642(16) Uani 1 1 d . . . H25A H 0.3475 0.8205 0.0790 0.077 Uiso 1 1 calc R . . H25B H 0.3097 0.8847 0.1127 0.077 Uiso 1 1 calc R . . C26 C 0.3814(3) 0.9924(6) 0.1183(3) 0.0712(17) Uani 1 1 d . . . H26A H 0.4000 0.9761 0.1621 0.085 Uiso 1 1 calc R . . H26B H 0.4111 0.9884 0.1004 0.085 Uiso 1 1 calc R . . C27 C 0.3512(2) 1.1148(5) 0.1060(2) 0.0510(13) Uani 1 1 d . . . H27A H 0.3367 1.1351 0.1380 0.061 Uiso 1 1 calc R . . H27B H 0.3777 1.1819 0.1044 0.061 Uiso 1 1 calc R . . O100 O 0.6104(4) 0.7810(8) 0.2564(4) 0.1641(19) Uiso 1 1 d D . . C101 C 0.6077(5) 0.8944(11) 0.2239(6) 0.1641(19) Uiso 1 1 d D . . H10A H 0.6310 0.8870 0.1987 0.197 Uiso 1 1 calc R . . H10B H 0.6228 0.9651 0.2521 0.197 Uiso 1 1 calc R . . C102 C 0.5465(5) 0.9142(11) 0.1858(6) 0.1641(19) Uiso 1 1 d D . . H10C H 0.5427 0.9534 0.1471 0.197 Uiso 1 1 calc R . . H10D H 0.5282 0.9697 0.2064 0.197 Uiso 1 1 calc R . . C103 C 0.5179(6) 0.7875(11) 0.1748(6) 0.1641(19) Uiso 1 1 d D . . H10E H 0.4831 0.7870 0.1850 0.197 Uiso 1 1 calc R . . H10F H 0.5068 0.7612 0.1323 0.197 Uiso 1 1 calc R . . C104 C 0.5649(5) 0.7052(11) 0.2169(6) 0.1641(19) Uiso 1 1 d D . . H10G H 0.5489 0.6523 0.2406 0.197 Uiso 1 1 calc R . . H10H H 0.5800 0.6497 0.1934 0.197 Uiso 1 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 Mn1 0.0400(5) 0.0496(5) 0.0463(5) -0.0040(3) 0.0124(4) 0.0000(3) Mg1 0.0309(11) 0.0344(12) 0.0324(10) 0.0013(8) 0.0114(9) -0.0010(8) O1 0.0338(16) 0.0462(19) 0.0376(16) 0.0059(14) 0.0140(14) 0.0028(13) O2 0.0374(16) 0.0389(18) 0.0390(16) -0.0058(13) 0.0148(14) -0.0072(13) O3 0.0391(17) 0.0419(19) 0.0348(16) 0.0025(13) 0.0095(14) 0.0039(13) C1 0.036(3) 0.064(4) 0.080(4) -0.007(3) 0.008(3) 0.005(2) C2 0.044(3) 0.089(5) 0.061(3) 0.004(3) 0.015(3) 0.001(3) C3 0.046(3) 0.068(4) 0.089(4) -0.004(4) 0.021(3) 0.004(3) C4 0.045(3) 0.100(6) 0.083(5) -0.020(4) 0.026(3) 0.003(3) C5 0.035(3) 0.100(5) 0.074(4) 0.015(4) 0.017(3) 0.001(3) C6 0.052(3) 0.056(3) 0.043(3) -0.006(2) 0.005(3) 0.009(2) C7 0.049(3) 0.065(4) 0.039(3) 0.001(2) 0.009(2) -0.003(2) C8 0.066(4) 0.057(4) 0.052(3) -0.002(3) 0.002(3) 0.012(3) C9 0.048(3) 0.098(5) 0.059(4) -0.021(3) 0.009(3) 0.013(3) C10 0.062(4) 0.090(5) 0.050(3) -0.013(3) 0.014(3) -0.024(3) C11 0.066(4) 0.074(4) 0.085(5) -0.028(4) 0.043(4) -0.015(3) C12 0.119(6) 0.069(5) 0.084(5) 0.015(4) 0.069(5) 0.021(4) C13 0.073(4) 0.103(6) 0.057(4) -0.018(4) 0.022(3) 0.011(4) C14 0.074(4) 0.055(4) 0.086(4) -0.015(3) 0.041(4) -0.002(3) C15 0.075(4) 0.081(5) 0.055(3) -0.001(3) 0.031(3) 0.026(3) C16 0.039(3) 0.062(3) 0.053(3) 0.005(2) 0.024(2) 0.008(2) C17 0.081(5) 0.136(7) 0.103(6) 0.050(5) 0.066(5) 0.037(4) C18 0.100(5) 0.093(5) 0.142(7) 0.051(5) 0.092(5) 0.027(4) C19 0.056(3) 0.050(3) 0.057(3) 0.018(2) 0.029(3) 0.004(2) C20 0.042(3) 0.053(3) 0.051(3) -0.005(2) 0.018(2) -0.013(2) C21 0.050(3) 0.050(3) 0.062(3) -0.016(3) 0.016(3) -0.011(2) C22 0.058(3) 0.041(3) 0.051(3) -0.007(2) 0.016(3) 0.002(2) C23 0.047(3) 0.046(3) 0.040(2) -0.006(2) 0.017(2) -0.002(2) C24 0.063(3) 0.038(3) 0.049(3) 0.003(2) 0.018(3) 0.008(2) C25 0.078(4) 0.050(3) 0.062(3) 0.022(3) 0.025(3) 0.015(3) C26 0.062(4) 0.079(4) 0.057(3) 0.017(3) 0.005(3) 0.015(3) C27 0.042(3) 0.058(3) 0.040(3) 0.007(2) 0.002(2) 0.004(2) _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 Mn1 C15 2.345(6) . ? Mn1 C2 2.351(6) . ? Mn1 C6 2.353(5) . ? Mn1 C1 2.360(5) . ? Mn1 C7 2.375(5) . ? Mn1 C11 2.392(6) . ? Mg1 O1 2.091(3) 7_575 ? Mg1 O1 2.091(3) . ? Mg1 O3 2.102(3) . ? Mg1 O3 2.102(3) 7_575 ? Mg1 O2 2.109(3) 7_575 ? Mg1 O2 2.109(3) . ? O1 C19 1.460(5) . ? O1 C16 1.467(6) . ? O2 C20 1.462(5) . ? O2 C23 1.475(5) . ? O3 C24 1.462(6) . ? O3 C27 1.464(6) . ? C1 C5 1.404(9) . ? C1 C2 1.413(9) . ? C1 H1 0.9500 . ? C2 C3 1.391(9) . ? C2 H2 0.9500 . ? C3 C4 1.380(9) . ? C3 H3 0.9500 . ? C4 C5 1.398(9) . ? C4 H4 0.9500 . ? C5 H5 0.9500 . ? C6 C10 1.393(8) . ? C6 C7 1.418(7) . ? C6 H6 0.9500 . ? C7 C8 1.370(8) . ? C7 H7 0.9500 . ? C8 C9 1.382(9) . ? C8 H8 0.9500 . ? C9 C10 1.399(9) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C12 1.384(10) . ? C11 C15 1.420(9) . ? C11 H11 0.9500 . ? C12 C13 1.388(10) . ? C12 H12 0.9500 . ? C13 C14 1.372(9) . ? C13 H13 0.9500 . ? C14 C15 1.381(9) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C17 1.474(8) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.423(9) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.503(8) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.507(7) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.511(7) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.511(7) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.506(7) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.518(9) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.485(8) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? O100 C104 1.424(8) . ? O100 C101 1.432(8) . ? C101 C102 1.466(9) . ? C101 H10A 0.9900 . ? C101 H10B 0.9900 . ? C102 C103 1.510(9) . ? C102 H10C 0.9900 . ? C102 H10D 0.9900 . ? C103 C104 1.507(9) . ? C103 H10E 0.9900 . ? C103 H10F 0.9900 . ? C104 H10G 0.9900 . ? C104 H10H 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C15 Mn1 C2 119.2(2) . . ? C15 Mn1 C6 121.7(2) . . ? C2 Mn1 C6 117.6(2) . . ? C15 Mn1 C1 111.1(2) . . ? C2 Mn1 C1 34.9(2) . . ? C6 Mn1 C1 122.6(2) . . ? C15 Mn1 C7 108.7(2) . . ? C2 Mn1 C7 127.6(2) . . ? C6 Mn1 C7 34.90(18) . . ? C1 Mn1 C7 109.4(2) . . ? C15 Mn1 C11 34.9(2) . . ? C2 Mn1 C11 111.1(2) . . ? C6 Mn1 C11 110.5(2) . . ? C1 Mn1 C11 125.8(2) . . ? C7 Mn1 C11 120.4(2) . . ? O1 Mg1 O1 180.00(8) 7_575 . ? O1 Mg1 O3 90.77(12) 7_575 . ? O1 Mg1 O3 89.23(12) . . ? O1 Mg1 O3 89.23(12) 7_575 7_575 ? O1 Mg1 O3 90.77(12) . 7_575 ? O3 Mg1 O3 180.000(1) . 7_575 ? O1 Mg1 O2 90.74(12) 7_575 7_575 ? O1 Mg1 O2 89.26(12) . 7_575 ? O3 Mg1 O2 89.15(12) . 7_575 ? O3 Mg1 O2 90.85(12) 7_575 7_575 ? O1 Mg1 O2 89.26(12) 7_575 . ? O1 Mg1 O2 90.74(12) . . ? O3 Mg1 O2 90.85(12) . . ? O3 Mg1 O2 89.15(12) 7_575 . ? O2 Mg1 O2 180.00(14) 7_575 . ? C19 O1 C16 108.7(3) . . ? C19 O1 Mg1 126.2(3) . . ? C16 O1 Mg1 125.1(3) . . ? C20 O2 C23 108.2(3) . . ? C20 O2 Mg1 127.1(3) . . ? C23 O2 Mg1 124.4(2) . . ? C24 O3 C27 108.1(3) . . ? C24 O3 Mg1 127.5(3) . . ? C27 O3 Mg1 124.4(3) . . ? C5 C1 C2 107.6(6) . . ? C5 C1 Mn1 95.2(4) . . ? C2 C1 Mn1 72.2(3) . . ? C5 C1 H1 126.2 . . ? C2 C1 H1 126.2 . . ? Mn1 C1 H1 100.5 . . ? C3 C2 C1 107.9(6) . . ? C3 C2 Mn1 94.4(4) . . ? C1 C2 Mn1 72.9(3) . . ? C3 C2 H2 126.0 . . ? C1 C2 H2 126.0 . . ? Mn1 C2 H2 100.6 . . ? C4 C3 C2 108.2(6) . . ? C4 C3 H3 125.9 . . ? C2 C3 H3 125.9 . . ? C3 C4 C5 109.2(6) . . ? C3 C4 H4 125.4 . . ? C5 C4 H4 125.4 . . ? C4 C5 C1 107.2(6) . . ? C4 C5 H5 126.4 . . ? C1 C5 H5 126.4 . . ? C10 C6 C7 106.9(5) . . ? C10 C6 Mn1 100.4(4) . . ? C7 C6 Mn1 73.4(3) . . ? C10 C6 H6 126.6 . . ? C7 C6 H6 126.6 . . ? Mn1 C6 H6 95.1 . . ? C8 C7 C6 108.0(5) . . ? C8 C7 Mn1 101.2(4) . . ? C6 C7 Mn1 71.7(3) . . ? C8 C7 H7 126.0 . . ? C6 C7 H7 126.0 . . ? Mn1 C7 H7 95.8 . . ? C7 C8 C9 109.2(6) . . ? C7 C8 H8 125.4 . . ? C9 C8 H8 125.4 . . ? C8 C9 C10 107.6(6) . . ? C8 C9 H9 126.2 . . ? C10 C9 H9 126.2 . . ? C6 C10 C9 108.3(6) . . ? C6 C10 H10 125.8 . . ? C9 C10 H10 125.8 . . ? C12 C11 C15 106.7(6) . . ? C12 C11 Mn1 97.2(4) . . ? C15 C11 Mn1 70.7(3) . . ? C12 C11 H11 126.6 . . ? C15 C11 H11 126.6 . . ? Mn1 C11 H11 99.9 . . ? C11 C12 C13 108.6(6) . . ? C11 C12 H12 125.7 . . ? C13 C12 H12 125.7 . . ? C14 C13 C12 108.3(6) . . ? C14 C13 H13 125.8 . . ? C12 C13 H13 125.8 . . ? C13 C14 C15 108.6(6) . . ? C13 C14 H14 125.7 . . ? C15 C14 H14 125.7 . . ? C14 C15 C11 107.7(6) . . ? C14 C15 Mn1 96.4(4) . . ? C11 C15 Mn1 74.4(3) . . ? C14 C15 H15 126.2 . . ? C11 C15 H15 126.2 . . ? Mn1 C15 H15 97.7 . . ? O1 C16 C17 105.3(4) . . ? O1 C16 H16A 110.7 . . ? C17 C16 H16A 110.7 . . ? O1 C16 H16B 110.7 . . ? C17 C16 H16B 110.7 . . ? H16A C16 H16B 108.8 . . ? C18 C17 C16 106.6(6) . . ? C18 C17 H17A 110.4 . . ? C16 C17 H17A 110.4 . . ? C18 C17 H17B 110.4 . . ? C16 C17 H17B 110.4 . . ? H17A C17 H17B 108.6 . . ? C17 C18 C19 106.5(5) . . ? C17 C18 H18A 110.4 . . ? C19 C18 H18A 110.4 . . ? C17 C18 H18B 110.4 . . ? C19 C18 H18B 110.4 . . ? H18A C18 H18B 108.6 . . ? O1 C19 C18 104.9(4) . . ? O1 C19 H19A 110.8 . . ? C18 C19 H19A 110.8 . . ? O1 C19 H19B 110.8 . . ? C18 C19 H19B 110.8 . . ? H19A C19 H19B 108.8 . . ? O2 C20 C21 106.3(4) . . ? O2 C20 H20A 110.5 . . ? C21 C20 H20A 110.5 . . ? O2 C20 H20B 110.5 . . ? C21 C20 H20B 110.5 . . ? H20A C20 H20B 108.7 . . ? C20 C21 C22 103.5(4) . . ? C20 C21 H21A 111.1 . . ? C22 C21 H21A 111.1 . . ? C20 C21 H21B 111.1 . . ? C22 C21 H21B 111.1 . . ? H21A C21 H21B 109.0 . . ? C21 C22 C23 102.0(4) . . ? C21 C22 H22A 111.4 . . ? C23 C22 H22A 111.4 . . ? C21 C22 H22B 111.4 . . ? C23 C22 H22B 111.4 . . ? H22A C22 H22B 109.2 . . ? O2 C23 C22 105.0(4) . . ? O2 C23 H23A 110.8 . . ? C22 C23 H23A 110.8 . . ? O2 C23 H23B 110.8 . . ? C22 C23 H23B 110.8 . . ? H23A C23 H23B 108.8 . . ? O3 C24 C25 105.3(4) . . ? O3 C24 H24A 110.7 . . ? C25 C24 H24A 110.7 . . ? O3 C24 H24B 110.7 . . ? C25 C24 H24B 110.7 . . ? H24A C24 H24B 108.8 . . ? C24 C25 C26 101.4(4) . . ? C24 C25 H25A 111.5 . . ? C26 C25 H25A 111.5 . . ? C24 C25 H25B 111.5 . . ? C26 C25 H25B 111.5 . . ? H25A C25 H25B 109.3 . . ? C27 C26 C25 102.8(5) . . ? C27 C26 H26A 111.2 . . ? C25 C26 H26A 111.2 . . ? C27 C26 H26B 111.2 . . ? C25 C26 H26B 111.2 . . ? H26A C26 H26B 109.1 . . ? O3 C27 C26 106.0(4) . . ? O3 C27 H27A 110.5 . . ? C26 C27 H27A 110.5 . . ? O3 C27 H27B 110.5 . . ? C26 C27 H27B 110.5 . . ? H27A C27 H27B 108.7 . . ? C104 O100 C101 105.1(10) . . ? O100 C101 C102 106.5(10) . . ? O100 C101 H10A 110.4 . . ? C102 C101 H10A 110.4 . . ? O100 C101 H10B 110.4 . . ? C102 C101 H10B 110.4 . . ? H10A C101 H10B 108.6 . . ? C101 C102 C103 106.8(10) . . ? C101 C102 H10C 110.4 . . ? C103 C102 H10C 110.4 . . ? C101 C102 H10D 110.4 . . ? C103 C102 H10D 110.4 . . ? H10C C102 H10D 108.6 . . ? C104 C103 C102 102.4(10) . . ? C104 C103 H10E 111.3 . . ? C102 C103 H10E 111.3 . . ? C104 C103 H10F 111.3 . . ? C102 C103 H10F 111.3 . . ? H10E C103 H10F 109.2 . . ? O100 C104 C103 109.4(10) . . ? O100 C104 H10G 109.8 . . ? C103 C104 H10G 109.8 . . ? O100 C104 H10H 109.8 . . ? C103 C104 H10H 109.8 . . ? H10G C104 H10H 108.2 . . ? 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 O1 Mg1 O1 C19 159.7(3) 7_575 . . . ? O3 Mg1 O1 C19 6.7(4) . . . . ? O3 Mg1 O1 C19 -173.3(4) 7_575 . . . ? O2 Mg1 O1 C19 95.9(4) 7_575 . . . ? O2 Mg1 O1 C19 -84.1(4) . . . . ? O1 Mg1 O1 C16 -22.7(4) 7_575 . . . ? O3 Mg1 O1 C16 -175.7(4) . . . . ? O3 Mg1 O1 C16 4.3(4) 7_575 . . . ? O2 Mg1 O1 C16 -86.5(3) 7_575 . . . ? O2 Mg1 O1 C16 93.5(3) . . . . ? O1 Mg1 O2 C20 -4.2(4) 7_575 . . . ? O1 Mg1 O2 C20 175.8(4) . . . . ? O3 Mg1 O2 C20 86.5(4) . . . . ? O3 Mg1 O2 C20 -93.5(4) 7_575 . . . ? O2 Mg1 O2 C20 -168(100) 7_575 . . . ? O1 Mg1 O2 C23 168.4(3) 7_575 . . . ? O1 Mg1 O2 C23 -11.6(3) . . . . ? O3 Mg1 O2 C23 -100.8(3) . . . . ? O3 Mg1 O2 C23 79.2(3) 7_575 . . . ? O2 Mg1 O2 C23 4(100) 7_575 . . . ? O1 Mg1 O3 C24 -95.3(4) 7_575 . . . ? O1 Mg1 O3 C24 84.7(4) . . . . ? O3 Mg1 O3 C24 104(100) 7_575 . . . ? O2 Mg1 O3 C24 -4.6(4) 7_575 . . . ? O2 Mg1 O3 C24 175.4(4) . . . . ? O1 Mg1 O3 C27 87.0(3) 7_575 . . . ? O1 Mg1 O3 C27 -93.0(3) . . . . ? O3 Mg1 O3 C27 -73(100) 7_575 . . . ? O2 Mg1 O3 C27 177.7(3) 7_575 . . . ? O2 Mg1 O3 C27 -2.3(3) . . . . ? C15 Mn1 C1 C5 142.0(4) . . . . ? C2 Mn1 C1 C5 -106.8(6) . . . . ? C6 Mn1 C1 C5 -14.3(5) . . . . ? C7 Mn1 C1 C5 21.9(5) . . . . ? C11 Mn1 C1 C5 178.3(4) . . . . ? C15 Mn1 C1 C2 -111.2(4) . . . . ? C6 Mn1 C1 C2 92.5(4) . . . . ? C7 Mn1 C1 C2 128.7(4) . . . . ? C11 Mn1 C1 C2 -74.9(4) . . . . ? C5 C1 C2 C3 0.7(6) . . . . ? Mn1 C1 C2 C3 -89.2(4) . . . . ? C5 C1 C2 Mn1 89.9(4) . . . . ? C15 Mn1 C2 C3 -167.2(4) . . . . ? C6 Mn1 C2 C3 -0.9(5) . . . . ? C1 Mn1 C2 C3 107.4(6) . . . . ? C7 Mn1 C2 C3 39.1(5) . . . . ? C11 Mn1 C2 C3 -129.6(4) . . . . ? C15 Mn1 C2 C1 85.4(4) . . . . ? C6 Mn1 C2 C1 -108.3(4) . . . . ? C7 Mn1 C2 C1 -68.2(5) . . . . ? C11 Mn1 C2 C1 123.0(4) . . . . ? C1 C2 C3 C4 -0.7(6) . . . . ? Mn1 C2 C3 C4 -74.1(5) . . . . ? C2 C3 C4 C5 0.3(7) . . . . ? C3 C4 C5 C1 0.1(7) . . . . ? C2 C1 C5 C4 -0.5(6) . . . . ? Mn1 C1 C5 C4 72.4(5) . . . . ? C15 Mn1 C6 C10 27.6(5) . . . . ? C2 Mn1 C6 C10 -138.3(4) . . . . ? C1 Mn1 C6 C10 -178.5(4) . . . . ? C7 Mn1 C6 C10 104.7(5) . . . . ? C11 Mn1 C6 C10 -9.4(5) . . . . ? C15 Mn1 C6 C7 -77.0(4) . . . . ? C2 Mn1 C6 C7 117.0(3) . . . . ? C1 Mn1 C6 C7 76.9(4) . . . . ? C11 Mn1 C6 C7 -114.0(4) . . . . ? C10 C6 C7 C8 0.1(6) . . . . ? Mn1 C6 C7 C8 96.2(4) . . . . ? C10 C6 C7 Mn1 -96.1(4) . . . . ? C15 Mn1 C7 C8 13.4(5) . . . . ? C2 Mn1 C7 C8 169.3(4) . . . . ? C6 Mn1 C7 C8 -105.4(5) . . . . ? C1 Mn1 C7 C8 135.0(4) . . . . ? C11 Mn1 C7 C8 -22.9(5) . . . . ? C15 Mn1 C7 C6 118.9(4) . . . . ? C2 Mn1 C7 C6 -85.3(4) . . . . ? C1 Mn1 C7 C6 -119.6(3) . . . . ? C11 Mn1 C7 C6 82.5(4) . . . . ? C6 C7 C8 C9 0.6(6) . . . . ? Mn1 C7 C8 C9 74.8(5) . . . . ? C7 C8 C9 C10 -1.0(7) . . . . ? C7 C6 C10 C9 -0.7(6) . . . . ? Mn1 C6 C10 C9 -76.4(5) . . . . ? C8 C9 C10 C6 1.1(7) . . . . ? C15 Mn1 C11 C12 105.2(6) . . . . ? C2 Mn1 C11 C12 -6.0(5) . . . . ? C6 Mn1 C11 C12 -138.4(4) . . . . ? C1 Mn1 C11 C12 30.3(6) . . . . ? C7 Mn1 C11 C12 -175.7(4) . . . . ? C2 Mn1 C11 C15 -111.2(4) . . . . ? C6 Mn1 C11 C15 116.4(4) . . . . ? C1 Mn1 C11 C15 -74.9(5) . . . . ? C7 Mn1 C11 C15 79.1(4) . . . . ? C15 C11 C12 C13 -0.1(7) . . . . ? Mn1 C11 C12 C13 -72.1(5) . . . . ? C11 C12 C13 C14 0.3(8) . . . . ? C12 C13 C14 C15 -0.4(7) . . . . ? C13 C14 C15 C11 0.3(7) . . . . ? C13 C14 C15 Mn1 75.9(5) . . . . ? C12 C11 C15 C14 -0.1(7) . . . . ? Mn1 C11 C15 C14 91.8(4) . . . . ? C12 C11 C15 Mn1 -91.9(5) . . . . ? C2 Mn1 C15 C14 -21.4(5) . . . . ? C6 Mn1 C15 C14 172.9(4) . . . . ? C1 Mn1 C15 C14 16.3(5) . . . . ? C7 Mn1 C15 C14 136.8(4) . . . . ? C11 Mn1 C15 C14 -106.6(6) . . . . ? C2 Mn1 C15 C11 85.3(4) . . . . ? C6 Mn1 C15 C11 -80.5(4) . . . . ? C1 Mn1 C15 C11 123.0(4) . . . . ? C7 Mn1 C15 C11 -116.5(4) . . . . ? C19 O1 C16 C17 12.0(6) . . . . ? Mg1 O1 C16 C17 -165.9(5) . . . . ? O1 C16 C17 C18 -25.5(8) . . . . ? C16 C17 C18 C19 28.9(9) . . . . ? C16 O1 C19 C18 5.1(6) . . . . ? Mg1 O1 C19 C18 -177.0(4) . . . . ? C17 C18 C19 O1 -21.0(8) . . . . ? C23 O2 C20 C21 5.2(5) . . . . ? Mg1 O2 C20 C21 178.8(3) . . . . ? O2 C20 C21 C22 -27.2(5) . . . . ? C20 C21 C22 C23 38.0(5) . . . . ? C20 O2 C23 C22 19.0(5) . . . . ? Mg1 O2 C23 C22 -154.9(3) . . . . ? C21 C22 C23 O2 -35.2(5) . . . . ? C27 O3 C24 C25 15.5(5) . . . . ? Mg1 O3 C24 C25 -162.5(3) . . . . ? O3 C24 C25 C26 -34.3(6) . . . . ? C24 C25 C26 C27 40.1(6) . . . . ? C24 O3 C27 C26 10.2(6) . . . . ? Mg1 O3 C27 C26 -171.7(4) . . . . ? C25 C26 C27 O3 -31.5(6) . . . . ? C104 O100 C101 C102 32.2(14) . . . . ? O100 C101 C102 C103 -25.4(15) . . . . ? C101 C102 C103 C104 8.7(15) . . . . ? C101 O100 C104 C103 -26.9(14) . . . . ? C102 C103 C104 O100 11.0(15) . . . . ? _diffrn_measured_fraction_theta_max 0.860 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.860 _refine_diff_density_max 1.045 _refine_diff_density_min -1.355 _refine_diff_density_rms 0.177