# Electronic Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2011 data_global _journal_name_full 'New J.Chem.' _journal_coden_cambridge 0440 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name F.Rose-Munch D.Cetiner E.Rose _publ_contact_author_name 'Francoise Rose-Munch' _publ_contact_author_email francoise.rose@upmc.fr data_cd213 _database_code_depnum_ccdc_archive 'CCDC 813148' #TrackingRef 'complex6.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C32 H23 Mn O4 P S' _chemical_formula_sum 'C32 H23 Mn O4 P S' _chemical_formula_weight 589.47 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' N N 0.0061 0.0033 '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' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' _cell_length_a 23.588(4) _cell_length_b 9.1363(9) _cell_length_c 13.1639(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2836.9(6) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 321 _cell_measurement_theta_min 3.7 _cell_measurement_theta_max 21.3 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.44 _exptl_crystal_size_min 0.33 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.380 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1212 _exptl_absorpt_coefficient_mu 0.631 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.552 _exptl_absorpt_correction_T_max 0.812 _exptl_absorpt_process_details ; R.H. Blessing, Acta Cryst. (1995), A51, 33-38 ; _diffrn_ambient_temperature 200(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 KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 12347 _diffrn_reflns_av_R_equivalents 0.0359 _diffrn_reflns_av_sigmaI/netI 0.0691 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.22 _diffrn_reflns_theta_max 30.00 _reflns_number_total 7238 _reflns_number_gt 5853 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)' _computing_data_reduction 'EvalCCD (Duisenberg & Schreurs 1990-2000)' _computing_structure_solution 'SIR92 (Giacovazzo et al, 1993)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'DIAMOND (Brandenburg, 1999)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _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^ > 2\s(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^)+(0.0512P)^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 constr _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 0.037(15) _refine_ls_number_reflns 7238 _refine_ls_number_parameters 353 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0594 _refine_ls_R_factor_gt 0.0416 _refine_ls_wR_factor_ref 0.1015 _refine_ls_wR_factor_gt 0.0947 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.014 _refine_ls_shift/su_max 0.001 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.533723(13) 0.12773(3) 0.85184(3) 0.02073(9) Uani 1 1 d . . . P1 P 0.68059(3) 0.18438(7) 0.90165(5) 0.02061(13) Uani 1 1 d . . . S1 S 0.61600(4) -0.19737(8) 0.76623(8) 0.0538(3) Uani 1 1 d . . . O1 O 0.48864(8) 0.44830(19) 0.79133(15) 0.0303(4) Uani 1 1 d . . . O2 O 0.57144(10) -0.0641(2) 1.02199(17) 0.0455(5) Uani 1 1 d . . . O3 O 0.44531(10) 0.2200(2) 0.99927(19) 0.0508(6) Uani 1 1 d . . . O4 O 0.46466(10) -0.1092(2) 0.7595(2) 0.0489(6) Uani 1 1 d . . . C1 C 0.60371(10) 0.1056(2) 0.74119(18) 0.0202(5) Uani 1 1 d . . . C2 C 0.61745(9) 0.2110(2) 0.81745(17) 0.0184(4) Uani 1 1 d . . . C3 C 0.57957(10) 0.3311(2) 0.83469(18) 0.0206(5) Uani 1 1 d . . . H3 H 0.5878 0.4018 0.8856 0.025 Uiso 1 1 calc R . . C24 C 0.59944(11) 0.2411(3) 0.56979(19) 0.0261(5) Uani 1 1 d . . . C4 C 0.52946(10) 0.3436(3) 0.7748(2) 0.0235(5) Uani 1 1 d . . . C5 C 0.51709(11) 0.2350(3) 0.70118(19) 0.0253(5) Uani 1 1 d . . . C6 C 0.56631(10) 0.1556(3) 0.65050(19) 0.0224(5) Uani 1 1 d . . . H6 H 0.5508 0.0657 0.6173 0.027 Uiso 1 1 calc R . . C7 C 0.63990(11) -0.0281(3) 0.72834(19) 0.0228(5) Uani 1 1 d . . . C8 C 0.69495(12) -0.0402(3) 0.6854(2) 0.0341(6) Uani 1 1 d . . . H8 H 0.7161 0.0397 0.6592 0.041 Uiso 1 1 calc R . . C9 C 0.71427(13) -0.1877(4) 0.6868(3) 0.0428(8) Uani 1 1 d . . . H9 H 0.7503 -0.2167 0.6618 0.051 Uiso 1 1 calc R . . C10 C 0.67648(16) -0.2830(3) 0.7272(3) 0.0486(8) Uani 1 1 d . . . H10 H 0.6829 -0.3853 0.7330 0.058 Uiso 1 1 calc R . . C11 C 0.73611(10) 0.2764(2) 0.82591(17) 0.0214(5) Uani 1 1 d . . . C12 C 0.79028(10) 0.2871(3) 0.8699(2) 0.0315(6) Uani 1 1 d . . . H12 H 0.7968 0.2466 0.9353 0.038 Uiso 1 1 calc R . . C13 C 0.83444(12) 0.3563(3) 0.8189(3) 0.0413(8) Uani 1 1 d . . . H13 H 0.8705 0.3645 0.8505 0.050 Uiso 1 1 calc R . . C14 C 0.82639(12) 0.4131(3) 0.7232(3) 0.0384(7) Uani 1 1 d . . . H14 H 0.8569 0.4590 0.6886 0.046 Uiso 1 1 calc R . . C15 C 0.77349(13) 0.4032(3) 0.6773(2) 0.0343(6) Uani 1 1 d . . . H15 H 0.7677 0.4434 0.6116 0.041 Uiso 1 1 calc R . . C16 C 0.72855(11) 0.3339(3) 0.7280(2) 0.0258(5) Uani 1 1 d . . . H16 H 0.6927 0.3258 0.6957 0.031 Uiso 1 1 calc R . . C17 C 0.66641(10) 0.3280(3) 0.99718(19) 0.0231(5) Uani 1 1 d . . . C18 C 0.68282(12) 0.4746(3) 0.9860(2) 0.0308(6) Uani 1 1 d . . . H18 H 0.7051 0.5028 0.9291 0.037 Uiso 1 1 calc R . . C19 C 0.66650(14) 0.5807(3) 1.0585(3) 0.0419(7) Uani 1 1 d . . . H19 H 0.6772 0.6802 1.0500 0.050 Uiso 1 1 calc R . . C20 C 0.63466(15) 0.5379(4) 1.1423(3) 0.0489(9) Uani 1 1 d . . . H20 H 0.6237 0.6089 1.1912 0.059 Uiso 1 1 calc R . . C21 C 0.61888(15) 0.3944(4) 1.1555(2) 0.0454(8) Uani 1 1 d . . . H21 H 0.5972 0.3666 1.2132 0.054 Uiso 1 1 calc R . . C22 C 0.63493(13) 0.2882(3) 1.0830(2) 0.0339(6) Uani 1 1 d . . . H22 H 0.6243 0.1889 1.0925 0.041 Uiso 1 1 calc R . . C23 C 0.49662(12) 0.5473(3) 0.8753(2) 0.0342(7) Uani 1 1 d . . . H23A H 0.5011 0.4911 0.9382 0.051 Uiso 1 1 calc R . . H23B H 0.4636 0.6117 0.8812 0.051 Uiso 1 1 calc R . . H23C H 0.5307 0.6064 0.8637 0.051 Uiso 1 1 calc R . . C30 C 0.55918(11) 0.0125(3) 0.9553(2) 0.0289(6) Uani 1 1 d . . . C31 C 0.47898(12) 0.1875(3) 0.9399(2) 0.0314(6) Uani 1 1 d . . . C32 C 0.49185(11) -0.0196(3) 0.7964(2) 0.0301(6) Uani 1 1 d . . . C29 C 0.60359(12) 0.3943(3) 0.5706(2) 0.0291(6) Uani 1 1 d . . . H29 H 0.5823 0.4491 0.6186 0.035 Uiso 1 1 calc R . . C27 C 0.66959(15) 0.3879(3) 0.4286(2) 0.0441(8) Uani 1 1 d . . . H27 H 0.6935 0.4371 0.3816 0.053 Uiso 1 1 calc R . . C26 C 0.66466(16) 0.2362(4) 0.4265(2) 0.0474(8) Uani 1 1 d . . . H26 H 0.6853 0.1816 0.3776 0.057 Uiso 1 1 calc R . . C25 C 0.62973(15) 0.1634(3) 0.4954(2) 0.0382(7) Uani 1 1 d . . . H25 H 0.6264 0.0599 0.4921 0.046 Uiso 1 1 calc R . . C28 C 0.63877(13) 0.4673(3) 0.5013(2) 0.0356(6) Uani 1 1 d . . . H28 H 0.6418 0.5710 0.5036 0.043 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 0.01858(14) 0.02261(17) 0.02098(16) 0.00094(16) -0.00015(16) -0.00216(13) P1 0.0206(3) 0.0207(3) 0.0205(3) 0.0016(2) -0.0026(2) 0.0012(2) S1 0.0498(5) 0.0271(3) 0.0845(7) 0.0122(4) 0.0265(5) 0.0045(3) O1 0.0277(9) 0.0299(9) 0.0334(11) -0.0017(8) -0.0048(8) 0.0105(8) O2 0.0513(13) 0.0490(12) 0.0363(12) 0.0182(10) -0.0058(10) -0.0049(11) O3 0.0483(13) 0.0512(14) 0.0528(15) 0.0047(12) 0.0235(12) 0.0081(11) O4 0.0433(13) 0.0407(12) 0.0626(16) -0.0077(11) -0.0092(11) -0.0161(10) C1 0.0225(11) 0.0206(10) 0.0177(11) -0.0012(9) 0.0026(9) -0.0040(9) C2 0.0179(10) 0.0200(11) 0.0173(10) 0.0013(9) 0.0001(8) -0.0034(8) C3 0.0226(10) 0.0197(10) 0.0196(13) -0.0002(9) -0.0026(9) -0.0009(8) C24 0.0297(13) 0.0322(12) 0.0165(11) 0.0013(11) -0.0052(10) -0.0030(11) C4 0.0227(11) 0.0260(12) 0.0218(12) 0.0052(10) -0.0003(9) 0.0034(9) C5 0.0248(12) 0.0276(12) 0.0234(13) 0.0021(10) -0.0036(10) -0.0001(10) C6 0.0260(12) 0.0227(12) 0.0184(12) -0.0031(9) -0.0050(9) -0.0022(9) C7 0.0250(11) 0.0223(11) 0.0212(12) -0.0004(10) 0.0004(9) -0.0003(9) C8 0.0384(15) 0.0198(12) 0.0440(17) -0.0046(12) 0.0116(13) 0.0014(11) C9 0.0357(16) 0.0440(17) 0.049(2) -0.0090(15) 0.0111(14) 0.0093(13) C10 0.061(2) 0.0305(15) 0.055(2) 0.0026(15) 0.0112(17) 0.0167(15) C11 0.0200(10) 0.0200(11) 0.0243(14) -0.0042(9) -0.0005(9) 0.0005(8) C12 0.0228(12) 0.0348(14) 0.0367(17) -0.0062(11) -0.0034(11) 0.0028(10) C13 0.0194(12) 0.0482(17) 0.056(2) -0.0147(15) -0.0007(12) -0.0032(12) C14 0.0278(14) 0.0314(14) 0.056(2) -0.0053(14) 0.0153(14) -0.0076(11) C15 0.0400(16) 0.0261(13) 0.0366(16) 0.0026(12) 0.0113(13) 0.0017(12) C16 0.0250(12) 0.0234(11) 0.0291(13) -0.0006(11) -0.0004(10) 0.0012(10) C17 0.0215(11) 0.0287(12) 0.0190(12) -0.0024(10) -0.0046(9) 0.0007(10) C18 0.0302(13) 0.0336(14) 0.0286(15) -0.0036(12) -0.0016(11) -0.0029(11) C19 0.0473(18) 0.0347(15) 0.0437(17) -0.0152(14) -0.0024(16) -0.0071(14) C20 0.0452(18) 0.060(2) 0.0416(19) -0.0315(16) 0.0076(15) -0.0032(16) C21 0.0434(18) 0.065(2) 0.0279(16) -0.0151(15) 0.0085(14) -0.0072(16) C22 0.0359(15) 0.0422(16) 0.0235(14) 0.0000(12) -0.0018(11) -0.0065(13) C23 0.0345(14) 0.0282(13) 0.0398(18) -0.0020(11) 0.0040(12) 0.0079(11) C30 0.0264(13) 0.0336(14) 0.0265(13) 0.0056(11) 0.0032(11) -0.0040(11) C31 0.0319(14) 0.0300(14) 0.0322(15) 0.0030(12) 0.0035(11) 0.0005(11) C32 0.0266(13) 0.0298(13) 0.0338(15) 0.0036(12) 0.0012(11) -0.0018(11) C29 0.0334(14) 0.0303(13) 0.0235(13) 0.0034(11) -0.0018(11) 0.0008(11) C27 0.0502(19) 0.0521(19) 0.0300(16) 0.0083(13) 0.0082(14) -0.0101(15) C26 0.065(2) 0.0491(19) 0.0284(16) -0.0066(14) 0.0224(15) -0.0035(16) C25 0.0591(19) 0.0314(14) 0.0241(14) -0.0036(12) 0.0063(14) -0.0055(13) C28 0.0425(16) 0.0313(14) 0.0330(16) 0.0068(12) 0.0004(13) -0.0046(12) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 C31 1.819(3) . ? Mn1 C32 1.822(3) . ? Mn1 C30 1.824(3) . ? Mn1 C3 2.162(2) . ? Mn1 C2 2.164(2) . ? Mn1 C1 2.211(2) . ? Mn1 C4 2.220(3) . ? Mn1 C5 2.247(3) . ? P1 C17 1.848(3) . ? P1 C11 1.848(2) . ? P1 C2 1.872(2) . ? S1 C10 1.707(3) . ? S1 C7 1.720(2) . ? O1 C4 1.375(3) . ? O1 C23 1.441(3) . ? O2 C30 1.159(3) . ? O3 C31 1.153(3) . ? O4 C32 1.148(3) . ? C1 C2 1.428(3) . ? C1 C7 1.500(3) . ? C1 C6 1.553(3) . ? C2 C3 1.433(3) . ? C3 C4 1.425(3) . ? C3 H3 0.9500 . ? C24 C29 1.403(4) . ? C24 C25 1.404(4) . ? C24 C6 1.533(3) . ? C4 C5 1.418(4) . ? C5 C6 1.523(4) . ? C6 H6 1.0000 . ? C7 C8 1.421(4) . ? C8 C9 1.423(4) . ? C8 H8 0.9500 . ? C9 C10 1.354(5) . ? C9 H9 0.9500 . ? C10 H10 0.9500 . ? C11 C16 1.403(4) . ? C11 C12 1.406(3) . ? C12 C13 1.391(4) . ? C12 H12 0.9500 . ? C13 C14 1.376(5) . ? C13 H13 0.9500 . ? C14 C15 1.389(4) . ? C14 H14 0.9500 . ? C15 C16 1.404(4) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C22 1.400(4) . ? C17 C18 1.402(4) . ? C18 C19 1.414(4) . ? C18 H18 0.9500 . ? C19 C20 1.391(5) . ? C19 H19 0.9500 . ? C20 C21 1.374(5) . ? C20 H20 0.9500 . ? C21 C22 1.413(4) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C29 C28 1.402(4) . ? C29 H29 0.9500 . ? C27 C26 1.391(4) . ? C27 C28 1.403(4) . ? C27 H27 0.9500 . ? C26 C25 1.395(4) . ? C26 H26 0.9500 . ? C25 H25 0.9500 . ? C28 H28 0.9500 . ? 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 C31 Mn1 C32 95.29(13) . . ? C31 Mn1 C30 86.03(12) . . ? C32 Mn1 C30 92.93(12) . . ? C31 Mn1 C3 99.42(11) . . ? C32 Mn1 C3 149.81(11) . . ? C30 Mn1 C3 114.18(11) . . ? C31 Mn1 C2 132.49(11) . . ? C32 Mn1 C2 132.11(11) . . ? C30 Mn1 C2 93.37(10) . . ? C3 Mn1 C2 38.69(9) . . ? C31 Mn1 C1 167.76(11) . . ? C32 Mn1 C1 94.22(11) . . ? C30 Mn1 C1 101.16(11) . . ? C3 Mn1 C1 68.66(9) . . ? C2 Mn1 C1 38.08(8) . . ? C31 Mn1 C4 89.56(11) . . ? C32 Mn1 C4 116.67(11) . . ? C30 Mn1 C4 150.36(11) . . ? C3 Mn1 C4 37.94(9) . . ? C2 Mn1 C4 68.50(8) . . ? C1 Mn1 C4 79.28(9) . . ? C31 Mn1 C5 107.93(11) . . ? C32 Mn1 C5 82.76(11) . . ? C30 Mn1 C5 165.66(11) . . ? C3 Mn1 C5 67.69(9) . . ? C2 Mn1 C5 79.71(9) . . ? C1 Mn1 C5 65.71(9) . . ? C4 Mn1 C5 37.00(10) . . ? C17 P1 C11 99.92(11) . . ? C17 P1 C2 99.59(10) . . ? C11 P1 C2 100.67(10) . . ? C10 S1 C7 92.92(15) . . ? C4 O1 C23 117.8(2) . . ? C2 C1 C7 119.9(2) . . ? C2 C1 C6 118.11(19) . . ? C7 C1 C6 118.4(2) . . ? C2 C1 Mn1 69.19(13) . . ? C7 C1 Mn1 125.00(16) . . ? C6 C1 Mn1 93.18(15) . . ? C1 C2 C3 119.1(2) . . ? C1 C2 P1 120.60(17) . . ? C3 C2 P1 120.11(17) . . ? C1 C2 Mn1 72.72(13) . . ? C3 C2 Mn1 70.56(13) . . ? P1 C2 Mn1 123.80(11) . . ? C4 C3 C2 119.4(2) . . ? C4 C3 Mn1 73.24(14) . . ? C2 C3 Mn1 70.74(13) . . ? C4 C3 H3 120.3 . . ? C2 C3 H3 120.3 . . ? Mn1 C3 H3 127.8 . . ? C29 C24 C25 118.3(2) . . ? C29 C24 C6 122.6(2) . . ? C25 C24 C6 119.0(2) . . ? O1 C4 C5 116.8(2) . . ? O1 C4 C3 123.3(2) . . ? C5 C4 C3 119.5(2) . . ? O1 C4 Mn1 125.28(17) . . ? C5 C4 Mn1 72.52(15) . . ? C3 C4 Mn1 68.82(14) . . ? C4 C5 C6 118.4(2) . . ? C4 C5 Mn1 70.48(14) . . ? C6 C5 Mn1 92.64(15) . . ? C5 C6 C24 116.7(2) . . ? C5 C6 C1 103.66(19) . . ? C24 C6 C1 113.1(2) . . ? C5 C6 H6 107.6 . . ? C24 C6 H6 107.6 . . ? C1 C6 H6 107.6 . . ? C8 C7 C1 128.9(2) . . ? C8 C7 S1 110.18(19) . . ? C1 C7 S1 120.87(18) . . ? C7 C8 C9 111.2(2) . . ? C7 C8 H8 124.4 . . ? C9 C8 H8 124.4 . . ? C10 C9 C8 113.8(3) . . ? C10 C9 H9 123.1 . . ? C8 C9 H9 123.1 . . ? C9 C10 S1 111.9(2) . . ? C9 C10 H10 124.0 . . ? S1 C10 H10 124.0 . . ? C16 C11 C12 117.9(2) . . ? C16 C11 P1 125.15(18) . . ? C12 C11 P1 116.95(19) . . ? C13 C12 C11 120.9(3) . . ? C13 C12 H12 119.6 . . ? C11 C12 H12 119.6 . . ? C14 C13 C12 120.7(3) . . ? C14 C13 H13 119.7 . . ? C12 C13 H13 119.7 . . ? C13 C14 C15 119.8(3) . . ? C13 C14 H14 120.1 . . ? C15 C14 H14 120.1 . . ? C14 C15 C16 120.0(3) . . ? C14 C15 H15 120.0 . . ? C16 C15 H15 120.0 . . ? C11 C16 C15 120.7(3) . . ? C11 C16 H16 119.7 . . ? C15 C16 H16 119.7 . . ? C22 C17 C18 118.6(2) . . ? C22 C17 P1 117.45(19) . . ? C18 C17 P1 123.8(2) . . ? C17 C18 C19 120.6(3) . . ? C17 C18 H18 119.7 . . ? C19 C18 H18 119.7 . . ? C20 C19 C18 119.3(3) . . ? C20 C19 H19 120.3 . . ? C18 C19 H19 120.3 . . ? C21 C20 C19 121.0(3) . . ? C21 C20 H20 119.5 . . ? C19 C20 H20 119.5 . . ? C20 C21 C22 119.8(3) . . ? C20 C21 H21 120.1 . . ? C22 C21 H21 120.1 . . ? C17 C22 C21 120.6(3) . . ? C17 C22 H22 119.7 . . ? C21 C22 H22 119.7 . . ? O1 C23 H23A 109.5 . . ? O1 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? O1 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? O2 C30 Mn1 175.1(2) . . ? O3 C31 Mn1 176.4(3) . . ? O4 C32 Mn1 177.8(3) . . ? C28 C29 C24 120.8(3) . . ? C28 C29 H29 119.6 . . ? C24 C29 H29 119.6 . . ? C26 C27 C28 119.0(3) . . ? C26 C27 H27 120.5 . . ? C28 C27 H27 120.5 . . ? C27 C26 C25 120.8(3) . . ? C27 C26 H26 119.6 . . ? C25 C26 H26 119.6 . . ? C26 C25 C24 120.9(3) . . ? C26 C25 H25 119.6 . . ? C24 C25 H25 119.6 . . ? C29 C28 C27 120.3(3) . . ? C29 C28 H28 119.9 . . ? C27 C28 H28 119.9 . . ? _diffrn_measured_fraction_theta_max 0.962 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 0.962 _refine_diff_density_max 0.505 _refine_diff_density_min -0.565 _refine_diff_density_rms 0.067