# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 186/1463 data_ic5802 #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? #Insert the chemical name here. ; _chemical_name_common ? _chemical_formula_moiety 'C45 H34 N O3 P2 S2 Mn ' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C45 H34 N O3 P2 S2 Mn ' _chemical_formula_weight 817.77 _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0.002 0.002 'International Tables Vol. IV Table 2.2B' H ? 0.000 0.000 'International Tables Vol. IV Table 2.2B' N ? 0.004 0.003 'International Tables Vol. IV Table 2.2B' O ? 0.008 0.006 'International Tables Vol. IV Table 2.2B' P ? 0.090 0.095 'International Tables Vol. IV Table 2.2B' S ? 0.110 0.124 'International Tables Vol. IV Table 2.2B' Mn ? 0.295 0.729 'International Tables Vol. IV Table 2.2B' #=============================================================================== # 6. CRYSTAL DATA _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 10.030(3) _cell_length_b 14.2591(20) _cell_length_c 14.396(3) _cell_angle_alpha 88.618(15) _cell_angle_beta 80.504(23) _cell_angle_gamma 89.759(20) _cell_volume 2030.1(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 9.50 _cell_measurement_theta_max 14.41 _cell_special_details ; ? #Insert any comments here. ; _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.45 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.338 _exptl_crystal_density_method ? _exptl_crystal_F_000 845.65 _exptl_absorpt_coefficient_mu 0.53 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7915 _exptl_absorpt_correction_T_max 0.8342 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? #Insert any special details here. ; _diffrn_ambient_temperature 295 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Molybdenum K\a' _diffrn_radiation_source 'xray tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Nonius CAD-4 ' _diffrn_measurement_method 'Theta/2theta scan b/P/b ' _diffrn_standards_number 3 _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0.0 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 5 0 0 0 7 0 0 0 8 _diffrn_reflns_number 7128 _diffrn_reflns_av_R_equivalents 0.019 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 24.92 _diffrn_reflns_reduction_process ? _reflns_number_total 7112 _reflns_number_observed 4475 _reflns_observed_criterion 'Inet > 2.0\s(Inet)' _computing_data_collection 'CAD4-express' _computing_cell_refinement 'CAD4-express' _computing_data_reduction 'NRCVAX DATRD2' _computing_structure_solution 'NRCVAX SOLVER' _computing_structure_refinement 'NRCVAX LSTSQ' _computing_molecular_graphics 'NRCVAX ORTEP' _computing_publication_material 'NRCVAX TABLES' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; ? #Insert any special details here. ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type atomblock _refine_ls_weighting_scheme 1/(\s^2^(F)+0.0001F^2^) _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method Larson _refine_ls_extinction_coef 1234(128) _refine_ls_number_reflns 4475 _refine_ls_number_parameters 488 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.076 _refine_ls_R_factor_obs 0.036 _refine_ls_wR_factor_all 0.037 _refine_ls_wR_factor_obs 0.034 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.56 _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? _refine_ls_shift/esd_max 0.004 _refine_ls_shift/esd_mean ? _refine_diff_density_max 0.25 _refine_diff_density_min -0.24 #=============================================================================== # 9. ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _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_calc_flag _atom_site_refinement_flags _atom_site_type_symbol Mn 0.67523(5) 0.73830(3) 0.25117(3) 0.0566(3) Uani ? . Mn S1 0.74019(9) 0.82719(6) 0.12391(6) 0.0617(5) Uani ? . S S2 0.63854(11) 0.87082(6) 0.33303(6) 0.0753(7) Uani ? . S C1 0.5097(4) 0.69501(24) 0.27039(23) 0.0729(23) Uani ? . C C2 0.7134(3) 0.68040(21) 0.35460(23) 0.0642(22) Uani ? . C C3 0.7327(4) 0.64191(22) 0.18020(24) 0.075(3) Uani ? . C C4 0.7192(3) 0.94289(20) 0.15780(21) 0.0539(19) Uani ? . C C5 0.7480(4) 1.01744(24) 0.09272(25) 0.0762(24) Uani ? . C C6 0.7307(4) 1.10824(24) 0.1209(3) 0.085(3) Uani ? . C C7 0.6847(3) 1.12725(22) 0.2138(3) 0.079(3) Uani ? . C C8 0.6559(3) 1.05580(22) 0.27870(24) 0.0673(22) Uani ? . C C9 0.6728(3) 0.96250(20) 0.25188(22) 0.0539(20) Uani ? . C O1 0.3997(3) 0.66748(21) 0.28055(19) 0.1150(23) Uani ? . O O2 0.7434(3) 0.64344(16) 0.42036(16) 0.0864(17) Uani ? . O O3 0.7682(3) 0.57869(16) 0.13322(19) 0.1110(23) Uani ? . O P1 0.65189(8) 0.68026(5) 0.73026(5) 0.0428(4) Uani ? . P P2 0.86213(7) 0.82761(5) 0.71889(5) 0.0435(4) Uani ? . P N 0.72409(22) 0.77808(15) 0.71062(16) 0.0484(15) Uani ? . N C10 0.7613(3) 0.57904(19) 0.72212(20) 0.0471(17) Uani ? . C C11 0.7992(3) 0.53982(21) 0.80267(22) 0.0605(20) Uani ? . C C12 0.8874(3) 0.46389(24) 0.7959(3) 0.0768(23) Uani ? . C C13 0.9371(3) 0.42926(24) 0.7097(3) 0.087(3) Uani ? . C C14 0.9013(4) 0.46796(25) 0.6295(3) 0.086(3) Uani ? . C C15 0.8137(3) 0.54340(22) 0.63479(22) 0.0642(20) Uani ? . C C16 0.5525(3) 0.67317(19) 0.84685(19) 0.0449(18) Uani ? . C C17 0.5552(3) 0.74599(22) 0.90729(22) 0.0599(20) Uani ? . C C18 0.4843(3) 0.7387(3) 0.99895(23) 0.0762(25) Uani ? . C C19 0.4110(3) 0.6593(3) 1.02810(22) 0.075(3) Uani ? . C C20 0.4060(3) 0.58757(24) 0.96763(22) 0.0678(22) Uani ? . C C21 0.4768(3) 0.59365(21) 0.87699(21) 0.0568(19) Uani ? . C C22 0.5406(3) 0.66876(19) 0.64515(18) 0.0436(17) Uani ? . C C23 0.5136(3) 0.74666(20) 0.59247(22) 0.0558(19) Uani ? . C C24 0.4230(3) 0.74088(24) 0.53026(23) 0.0703(22) Uani ? . C C25 0.3589(3) 0.6597(3) 0.52085(23) 0.077(3) Uani ? . C C26 0.3851(4) 0.58147(25) 0.57189(24) 0.0791(24) Uani ? . C C27 0.4767(3) 0.58495(22) 0.63427(21) 0.0622(21) Uani ? . C C28 0.8277(3) 0.93964(18) 0.77182(19) 0.0429(16) Uani ? . C C29 0.9283(3) 0.98918(20) 0.80501(21) 0.0540(18) Uani ? . C C30 0.9041(3) 1.07822(21) 0.83833(23) 0.0632(21) Uani ? . C C31 0.7781(3) 1.11769(21) 0.84012(23) 0.0656(21) Uani ? . C C32 0.6768(3) 1.06884(21) 0.80981(23) 0.0611(19) Uani ? . C C33 0.7007(3) 0.97976(20) 0.77538(21) 0.0508(18) Uani ? . C C34 0.9598(3) 0.84755(19) 0.60364(20) 0.0479(17) Uani ? . C C35 1.0759(3) 0.90109(24) 0.59186(22) 0.0671(22) Uani ? . C C36 1.1512(3) 0.91568(25) 0.50325(24) 0.0746(22) Uani ? . C C37 1.1103(4) 0.8771(3) 0.42767(24) 0.087(3) Uani ? . C C38 0.9944(5) 0.8259(3) 0.43801(25) 0.108(3) Uani ? . C C39 0.9184(4) 0.81070(25) 0.52674(23) 0.0794(25) Uani ? . C C40 0.9641(3) 0.76164(19) 0.78826(19) 0.0448(17) Uani ? . C C41 0.9309(3) 0.76207(21) 0.88610(21) 0.0551(19) Uani ? . C C42 0.9962(3) 0.70221(24) 0.94038(22) 0.0701(22) Uani ? . C C43 1.0939(3) 0.64227(24) 0.8979(3) 0.0764(23) Uani ? . C C44 1.1288(3) 0.64287(23) 0.80152(25) 0.0709(22) Uani ? . C C45 1.0644(3) 0.70192(21) 0.74633(21) 0.0551(18) Uani ? . C H5 0.782 1.004 0.026 0.0877 Uiso ? . H H6 0.749 1.160 0.074 0.0957 Uiso ? . H H7 0.674 1.192 0.232 0.0932 Uiso ? . H H8 0.624 1.070 0.345 0.0830 Uiso ? . H H11 0.763 0.565 0.864 0.0724 Uiso ? . H H12 0.913 0.436 0.853 0.0884 Uiso ? . H H13 0.998 0.375 0.706 0.0940 Uiso ? . H H14 0.938 0.442 0.569 0.0929 Uiso ? . H H15 0.789 0.572 0.578 0.0746 Uiso ? . H H17 0.606 0.803 0.886 0.0738 Uiso ? . H H18 0.487 0.789 1.043 0.0868 Uiso ? . H H19 0.362 0.654 1.092 0.0846 Uiso ? . H H20 0.351 0.531 0.988 0.0788 Uiso ? . H H21 0.475 0.542 0.834 0.0672 Uiso ? . H H23 0.560 0.806 0.599 0.0683 Uiso ? . H H24 0.405 0.796 0.493 0.0829 Uiso ? . H H25 0.293 0.656 0.478 0.0875 Uiso ? . H H26 0.341 0.522 0.563 0.0895 Uiso ? . H H27 0.495 0.529 0.671 0.0746 Uiso ? . H H29 1.017 0.961 0.804 0.0658 Uiso ? . H H30 0.975 1.113 0.861 0.0740 Uiso ? . H H31 0.761 1.181 0.863 0.0745 Uiso ? . H H32 0.588 1.097 0.814 0.0704 Uiso ? . H H33 0.629 0.945 0.752 0.0632 Uiso ? . H H35 1.104 0.930 0.646 0.0764 Uiso ? . H H36 1.233 0.954 0.495 0.0841 Uiso ? . H H37 1.166 0.886 0.366 0.0947 Uiso ? . H H38 0.964 0.801 0.382 0.1144 Uiso ? . H H39 0.835 0.773 0.534 0.0885 Uiso ? . H H41 0.861 0.804 0.916 0.0668 Uiso ? . H H42 0.974 0.703 1.009 0.0829 Uiso ? . H H43 1.137 0.599 0.937 0.0871 Uiso ? . H H44 1.199 0.601 0.773 0.0813 Uiso ? . H H45 1.089 0.701 0.678 0.0669 Uiso ? . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Mn 0.0681(3) 0.0493(3) 0.0527(3) -0.00151(24) -0.0105(3) -0.00176(24) Mn S1 0.0744(6) 0.0576(5) 0.0512(5) -0.0058(4) -0.0042(4) -0.0048(4) S S2 0.1167(8) 0.0585(6) 0.0499(6) 0.0091(5) -0.0114(5) -0.0060(4) S C1 0.086(3) 0.078(3) 0.0568(23) -0.0080(20) -0.0208(20) 0.0023(19) C C2 0.0698(23) 0.0528(21) 0.0703(24) -0.0014(17) -0.0121(19) -0.0026(18) C C3 0.097(3) 0.0511(22) 0.075(3) -0.0028(19) -0.0129(22) -0.0011(19) C C4 0.0489(19) 0.0524(20) 0.0624(22) -0.0064(15) -0.0158(16) 0.0054(16) C C5 0.079(3) 0.0697(25) 0.078(3) -0.0060(20) -0.0093(21) 0.0151(20) C C6 0.082(3) 0.0591(24) 0.117(3) -0.0033(20) -0.0277(24) 0.0257(23) C C7 0.0683(24) 0.0520(22) 0.125(3) 0.0039(18) -0.0394(23) -0.0094(22) C C8 0.0648(22) 0.0581(22) 0.085(3) 0.0062(17) -0.0283(19) -0.0089(19) C C9 0.0507(19) 0.0472(19) 0.0687(22) 0.0018(15) -0.0235(16) -0.0049(16) C O1 0.0901(20) 0.157(3) 0.1003(22) -0.0455(19) -0.0249(17) 0.0125(20) O O2 0.1068(20) 0.0813(18) 0.0752(17) 0.0088(15) -0.0296(15) 0.0153(14) O O3 0.156(3) 0.0632(17) 0.1108(23) 0.0151(17) -0.0091(20) -0.0268(16) O P1 0.0428(4) 0.0429(5) 0.0419(5) 0.0014(4) -0.0047(4) -0.0015(4) P P2 0.0413(4) 0.0436(5) 0.0452(5) 0.0018(4) -0.0056(4) -0.0010(4) P N 0.0472(15) 0.0415(14) 0.0576(17) -0.0027(11) -0.0118(12) 0.0006(12) N C10 0.0420(17) 0.0432(18) 0.0535(20) 0.0023(14) -0.0016(14) 0.0048(15) C C11 0.0518(19) 0.0617(22) 0.0650(23) 0.0038(16) -0.0019(17) 0.0055(18) C C12 0.0648(23) 0.074(3) 0.089(3) 0.0134(19) -0.0093(21) 0.0204(21) C C13 0.0655(24) 0.067(3) 0.122(3) 0.0217(20) 0.0016(23) 0.0020(23) C C14 0.082(3) 0.081(3) 0.086(3) 0.0192(22) 0.0154(22) -0.0150(22) C C15 0.0616(22) 0.0671(23) 0.0593(22) 0.0130(17) 0.0042(17) -0.0034(18) C C16 0.0368(16) 0.0565(19) 0.0419(18) 0.0057(14) -0.0083(13) -0.0015(15) C C17 0.0485(19) 0.0730(23) 0.0585(22) 0.0033(17) -0.0079(16) -0.0146(18) C C18 0.0603(22) 0.113(3) 0.0564(23) 0.0059(21) -0.0095(18) -0.0341(21) C C19 0.0550(21) 0.128(3) 0.0416(20) 0.0094(21) -0.0018(17) -0.0018(21) C C20 0.0532(21) 0.091(3) 0.0552(22) 0.0036(18) -0.0008(17) 0.0141(19) C C21 0.0581(20) 0.0628(22) 0.0470(20) -0.0015(16) -0.0018(16) -0.0001(16) C C22 0.0429(17) 0.0502(18) 0.0364(17) 0.0029(14) -0.0019(13) -0.0078(14) C C23 0.0566(20) 0.0521(20) 0.0608(22) 0.0075(16) -0.0150(16) -0.0068(16) C C24 0.0732(24) 0.080(3) 0.0625(23) 0.0149(19) -0.0273(19) -0.0021(19) C C25 0.0658(23) 0.112(3) 0.0567(23) -0.0033(21) -0.0219(19) -0.0110(21) C C26 0.082(3) 0.091(3) 0.0656(25) -0.0303(22) -0.0160(20) -0.0151(21) C C27 0.0735(23) 0.0628(22) 0.0512(21) -0.0135(18) -0.0127(18) 0.0012(17) C C28 0.0414(17) 0.0426(17) 0.0434(18) -0.0005(13) -0.0032(14) 0.0009(14) C C29 0.0483(18) 0.0531(20) 0.0611(21) 0.0041(15) -0.0093(16) -0.0075(16) C C30 0.0643(22) 0.0569(21) 0.0699(24) -0.0065(17) -0.0132(18) -0.0127(18) C C31 0.0735(24) 0.0501(20) 0.0687(24) 0.0085(17) 0.0029(19) -0.0128(17) C C32 0.0527(20) 0.0578(21) 0.0687(23) 0.0133(16) 0.0020(17) -0.0045(18) C C33 0.0463(18) 0.0480(19) 0.0572(21) 0.0015(14) -0.0058(15) -0.0025(16) C C34 0.0502(18) 0.0464(18) 0.0459(19) 0.0031(14) -0.0048(15) 0.0027(15) C C35 0.0528(21) 0.095(3) 0.0514(21) -0.0074(19) -0.0038(17) 0.0040(19) C C36 0.0562(22) 0.092(3) 0.0691(25) -0.0010(19) 0.0051(18) 0.0189(21) C C37 0.099(3) 0.091(3) 0.0580(24) 0.0049(23) 0.0198(21) 0.0097(21) C C38 0.154(4) 0.117(4) 0.0478(24) -0.044(3) 0.002(3) -0.0151(23) C C39 0.096(3) 0.085(3) 0.0532(23) -0.0285(22) 0.0015(20) -0.0068(20) C C40 0.0386(16) 0.0463(18) 0.0488(19) 0.0018(14) -0.0051(14) 0.0005(15) C C41 0.0500(19) 0.0613(21) 0.0535(20) 0.0094(16) -0.0071(16) -0.0023(16) C C42 0.0735(24) 0.083(3) 0.0551(22) 0.0100(20) -0.0170(19) 0.0109(19) C C43 0.0661(24) 0.078(3) 0.090(3) 0.0153(19) -0.0295(21) 0.0224(21) C C44 0.0525(21) 0.0698(24) 0.087(3) 0.0197(18) -0.0015(19) 0.0062(20) C C45 0.0458(19) 0.0585(21) 0.0582(21) 0.0076(15) -0.0011(16) 0.0039(17) C #=============================================================================== # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn S1 2.2110(11) ? ? ? Mn S2 2.2480(11) ? ? ? Mn C1 1.750(4) ? ? ? Mn C2 1.781(3) ? ? ? Mn C3 1.770(3) ? ? ? S1 C4 1.734(3) ? ? ? S2 C9 1.729(3) ? ? ? C1 O1 1.157(4) ? ? ? C2 O2 1.154(4) ? ? ? C3 O3 1.159(4) ? ? ? C4 C5 1.399(4) ? ? ? C4 C9 1.392(4) ? ? ? C5 C6 1.368(5) ? ? ? C6 C7 1.375(6) ? ? ? C7 C8 1.364(5) ? ? ? C8 C9 1.396(4) ? ? ? P1 N 1.5723(23) ? ? ? P1 C10 1.804(3) ? ? ? P1 C16 1.806(3) ? ? ? P1 C22 1.799(3) ? ? ? P2 N 1.5800(23) ? ? ? P2 C28 1.794(3) ? ? ? P2 C34 1.799(3) ? ? ? P2 C40 1.793(3) ? ? ? C10 C11 1.384(4) ? ? ? C10 C15 1.388(4) ? ? ? C11 C12 1.390(4) ? ? ? C12 C13 1.363(5) ? ? ? C13 C14 1.368(6) ? ? ? C14 C15 1.381(5) ? ? ? C16 C17 1.374(4) ? ? ? C16 C21 1.388(4) ? ? ? C17 C18 1.394(5) ? ? ? C18 C19 1.371(5) ? ? ? C19 C20 1.366(5) ? ? ? C20 C21 1.380(4) ? ? ? C22 C23 1.381(4) ? ? ? C22 C27 1.383(4) ? ? ? C23 C24 1.381(4) ? ? ? C24 C25 1.347(5) ? ? ? C25 C26 1.369(5) ? ? ? C26 C27 1.388(5) ? ? ? C28 C29 1.388(4) ? ? ? C28 C33 1.388(4) ? ? ? C29 C30 1.375(4) ? ? ? C30 C31 1.377(5) ? ? ? C31 C32 1.369(5) ? ? ? C32 C33 1.380(4) ? ? ? C34 C35 1.380(4) ? ? ? C34 C39 1.362(4) ? ? ? C35 C36 1.383(4) ? ? ? C36 C37 1.354(5) ? ? ? C37 C38 1.361(6) ? ? ? C38 C39 1.388(5) ? ? ? C40 C41 1.393(4) ? ? ? C40 C45 1.385(4) ? ? ? C41 C42 1.378(4) ? ? ? C42 C43 1.373(5) ? ? ? C43 C44 1.374(5) ? ? ? C44 C45 1.375(4) ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S1 Mn S2 87.81(4) ? ? ? ? S1 Mn C1 117.96(11) ? ? ? ? S1 Mn C2 149.67(11) ? ? ? ? S1 Mn C3 86.34(11) ? ? ? ? S2 Mn C1 98.57(12) ? ? ? ? S2 Mn C2 88.76(10) ? ? ? ? S2 Mn C3 170.02(12) ? ? ? ? C1 Mn C2 92.35(15) ? ? ? ? C1 Mn C3 91.31(16) ? ? ? ? C2 Mn C3 92.21(15) ? ? ? ? Mn S1 C4 107.01(11) ? ? ? ? Mn S2 C9 106.28(11) ? ? ? ? Mn C1 O1 178.0(3) ? ? ? ? Mn C2 O2 177.4(3) ? ? ? ? Mn C3 O3 178.8(3) ? ? ? ? S1 C4 C5 121.53(25) ? ? ? ? S1 C4 C9 119.52(22) ? ? ? ? C5 C4 C9 119.0(3) ? ? ? ? C4 C5 C6 120.6(3) ? ? ? ? C5 C6 C7 120.2(3) ? ? ? ? C6 C7 C8 120.3(3) ? ? ? ? C7 C8 C9 120.6(3) ? ? ? ? S2 C9 C4 119.28(22) ? ? ? ? S2 C9 C8 121.47(25) ? ? ? ? C4 C9 C8 119.2(3) ? ? ? ? N P1 C10 115.99(13) ? ? ? ? N P1 C16 111.47(13) ? ? ? ? N P1 C22 107.11(13) ? ? ? ? C10 P1 C16 105.56(13) ? ? ? ? C10 P1 C22 107.88(13) ? ? ? ? C16 P1 C22 108.62(12) ? ? ? ? N P2 C28 109.24(12) ? ? ? ? N P2 C34 110.11(13) ? ? ? ? N P2 C40 113.54(12) ? ? ? ? C28 P2 C34 107.74(13) ? ? ? ? C28 P2 C40 108.00(13) ? ? ? ? C34 P2 C40 108.03(13) ? ? ? ? P1 N P2 140.37(15) ? ? ? ? P1 C10 C11 119.99(22) ? ? ? ? P1 C10 C15 120.22(22) ? ? ? ? C11 C10 C15 119.7(3) ? ? ? ? C10 C11 C12 119.9(3) ? ? ? ? C11 C12 C13 119.6(3) ? ? ? ? C12 C13 C14 121.0(3) ? ? ? ? C13 C14 C15 120.2(3) ? ? ? ? C10 C15 C14 119.5(3) ? ? ? ? P1 C16 C17 119.68(22) ? ? ? ? P1 C16 C21 120.61(21) ? ? ? ? C17 C16 C21 119.7(3) ? ? ? ? C16 C17 C18 119.8(3) ? ? ? ? C17 C18 C19 119.9(3) ? ? ? ? C18 C19 C20 120.4(3) ? ? ? ? C19 C20 C21 120.2(3) ? ? ? ? C16 C21 C20 120.0(3) ? ? ? ? P1 C22 C23 119.10(21) ? ? ? ? P1 C22 C27 121.60(22) ? ? ? ? C23 C22 C27 119.2(3) ? ? ? ? C22 C23 C24 120.2(3) ? ? ? ? C23 C24 C25 120.6(3) ? ? ? ? C24 C25 C26 120.1(3) ? ? ? ? C25 C26 C27 120.6(3) ? ? ? ? C22 C27 C26 119.3(3) ? ? ? ? P2 C28 C29 120.97(21) ? ? ? ? P2 C28 C33 119.67(21) ? ? ? ? C29 C28 C33 119.28(25) ? ? ? ? C28 C29 C30 120.6(3) ? ? ? ? C29 C30 C31 119.5(3) ? ? ? ? C30 C31 C32 120.7(3) ? ? ? ? C31 C32 C33 120.2(3) ? ? ? ? C28 C33 C32 119.8(3) ? ? ? ? P2 C34 C35 120.67(23) ? ? ? ? P2 C34 C39 120.01(23) ? ? ? ? C35 C34 C39 119.3(3) ? ? ? ? C34 C35 C36 120.5(3) ? ? ? ? C35 C36 C37 119.6(3) ? ? ? ? C36 C37 C38 120.6(3) ? ? ? ? C37 C38 C39 120.2(3) ? ? ? ? C34 C39 C38 119.8(3) ? ? ? ? P2 C40 C41 119.04(20) ? ? ? ? P2 C40 C45 120.94(22) ? ? ? ? C41 C40 C45 119.6(3) ? ? ? ? C40 C41 C42 120.0(3) ? ? ? ? C41 C42 C43 119.9(3) ? ? ? ? C42 C43 C44 120.3(3) ? ? ? ? C43 C44 C45 120.5(3) ? ? ? ? C40 C45 C44 119.7(3) ? ? ? ? data_ic6028 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C49 H38 Mn N3 O3 P2 S2' _chemical_formula_weight 897.82 _chemical_melting_point ? _chemical_compound_source ? 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' 'P' 'P' 0.1023 0.0942 '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' '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 P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.7936(2) _cell_length_b 10.2732(2) _cell_length_c 29.6377(2) _cell_angle_alpha 90.00 _cell_angle_beta 92.567(1) _cell_angle_gamma 90.00 _cell_volume 4499.75(11) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas not_measured _exptl_crystal_density_diffrn 1.325 _exptl_crystal_density_method ? _exptl_crystal_F_000 1856 _exptl_absorpt_coefficient_mu 0.502 _exptl_absorpt_correction_type sadabs' _exptl_absorpt_correction_T_min 0.7580 _exptl_absorpt_correction_T_max 0.8621 _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 'Siemens SMART CCD' _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 20295 _diffrn_reflns_av_R_equivalents 0.0654 _diffrn_reflns_av_sigmaI/netI 0.0763 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.38 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7930 _reflns_number_observed 5096 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens SMART' _computing_cell_refinement 'Siemens SAINT' _computing_data_reduction 'Siemens SAINT' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 633 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^)+(0.0412P)^2^+0.4394P] 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 SHELXL _refine_ls_extinction_coef 0.0005(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 7297 _refine_ls_number_parameters 542 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0985 _refine_ls_R_factor_obs 0.0510 _refine_ls_wR_factor_all 0.1128 _refine_ls_wR_factor_obs 0.0950 _refine_ls_goodness_of_fit_all 1.044 _refine_ls_goodness_of_fit_obs 1.133 _refine_ls_restrained_S_all 1.059 _refine_ls_restrained_S_obs 1.133 _refine_ls_shift/esd_max -0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Mn Mn 0.68240(3) 0.24624(5) 0.10723(2) 0.0387(2) Uani 1 d . . S1 S 0.58147(7) 0.30169(9) 0.04250(3) 0.0558(3) Uani 1 d . . S2 S 0.80006(6) 0.27141(9) 0.05575(3) 0.0514(3) Uani 1 d . . P1 P 0.27288(6) 0.82646(8) 0.15474(3) 0.0373(2) Uani 1 d . . P2 P 0.12803(6) 0.63004(8) 0.13619(3) 0.0361(2) Uani 1 d . . O1 O 0.7867(2) 0.2664(3) 0.19357(9) 0.0775(9) Uani 1 d . . O2 O 0.5193(2) 0.1975(3) 0.15761(10) 0.0828(9) Uani 1 d . . O3 O 0.7114(2) -0.0346(3) 0.09713(13) 0.1095(12) Uani 1 d . . N1 N 0.6619(2) 0.4410(2) 0.10236(9) 0.0407(7) Uani 1 d . . N2 N 0.9175(2) 0.1697(3) 0.11860(9) 0.0507(8) Uani 1 d . . N3 N 0.1754(2) 0.7634(2) 0.15032(8) 0.0412(7) Uani 1 d . . C1 C 0.7509(2) 0.2547(3) 0.15849(12) 0.0495(9) Uani 1 d . . C2 C 0.5837(3) 0.2202(3) 0.13785(12) 0.0517(9) Uani 1 d . . C3 C 0.6993(2) 0.0762(4) 0.10113(13) 0.0579(10) Uani 1 d . . C4 C 0.6038(2) 0.4529(3) 0.06656(11) 0.0438(8) Uani 1 d . . C5 C 0.5711(3) 0.5761(4) 0.05338(12) 0.0613(11) Uani 1 d . . H5A H 0.5302(3) 0.5853(4) 0.02883(12) 0.074 Uiso 1 calc R . C6 C 0.6010(3) 0.6826(4) 0.0776(2) 0.0723(13) Uani 1 d . . H6A H 0.5799(3) 0.7649(4) 0.0695(2) 0.087 Uiso 1 calc R . C7 C 0.6617(3) 0.6696(4) 0.1137(2) 0.0721(12) Uani 1 d . . H7A H 0.6827(3) 0.7422(4) 0.1297(2) 0.086 Uiso 1 calc R . C8 C 0.6908(3) 0.5471(3) 0.12560(13) 0.0573(10) Uani 1 d . . H8A H 0.7314(3) 0.5370(3) 0.15024(13) 0.069 Uiso 1 calc R . C9 C 0.9051(2) 0.2152(3) 0.07659(12) 0.0436(9) Uani 1 d . . C10 C 0.9782(3) 0.2213(4) 0.04818(14) 0.0674(12) Uani 1 d . . H10A H 0.9690(3) 0.2509(4) 0.01867(14) 0.081 Uiso 1 calc R . C11 C 1.0622(3) 0.1844(4) 0.0634(2) 0.0775(13) Uani 1 d . . H11A H 1.1105(3) 0.1899(4) 0.0444(2) 0.093 Uiso 1 calc R . C12 C 1.0761(3) 0.1390(4) 0.10666(15) 0.0638(11) Uani 1 d . . H12A H 1.1331(3) 0.1142(4) 0.11806(15) 0.077 Uiso 1 calc R . C13 C 1.0014(3) 0.1323(3) 0.13212(13) 0.0557(10) Uani 1 d . . H13A H 1.0093(3) 0.0991(3) 0.16121(13) 0.067 Uiso 1 calc R . C14 C 0.2659(2) 0.9615(3) 0.19343(10) 0.0393(8) Uani 1 d . . C15 C 0.1880(3) 0.9809(3) 0.21640(12) 0.0567(10) Uani 1 d . . H15A H 0.1405(3) 0.9220(3) 0.21287(12) 0.068 Uiso 1 calc R . C16 C 0.1798(3) 1.0867(4) 0.24456(13) 0.0700(12) Uani 1 d . . H16A H 0.1270(3) 1.0987(4) 0.25993(13) 0.084 Uiso 1 calc R . C17 C 0.2487(3) 1.1734(4) 0.24982(13) 0.0692(12) Uani 1 d . . H17A H 0.2429(3) 1.2449(4) 0.26871(13) 0.083 Uiso 1 calc R . C18 C 0.3263(3) 1.1560(4) 0.2276(2) 0.0864(15) Uani 1 d . . H18A H 0.3734(3) 1.2156(4) 0.2313(2) 0.104 Uiso 1 calc R . C19 C 0.3352(3) 1.0496(4) 0.19939(14) 0.0760(13) Uani 1 d . . H19A H 0.3885(3) 1.0378(4) 0.18441(14) 0.091 Uiso 1 calc R . C20 C 0.3098(2) 0.8936(3) 0.10250(11) 0.0423(8) Uani 1 d . . C21 C 0.3989(3) 0.9331(4) 0.09794(13) 0.0591(10) Uani 1 d . . H21A H 0.4420(3) 0.9174(4) 0.12115(13) 0.071 Uiso 1 calc R . C22 C 0.4238(3) 0.9955(4) 0.0590(2) 0.0761(13) Uani 1 d . . H22A H 0.4831(3) 1.0238(4) 0.0564(2) 0.091 Uiso 1 calc R . C23 C 0.3611(4) 1.0155(4) 0.0245(2) 0.0803(15) Uani 1 d . . H23A H 0.3781(4) 1.0580(4) -0.0015(2) 0.096 Uiso 1 calc R . C24 C 0.2730(3) 0.9737(4) 0.02758(13) 0.0702(12) Uani 1 d . . H24A H 0.2313(3) 0.9853(4) 0.00348(13) 0.084 Uiso 1 calc R . C25 C 0.2471(3) 0.9139(3) 0.06709(11) 0.0532(10) Uani 1 d . . H25A H 0.1874(3) 0.8875(3) 0.06974(11) 0.064 Uiso 1 calc R . C26 C 0.3586(2) 0.7155(3) 0.17555(11) 0.0409(8) Uani 1 d . . C27 C 0.3720(3) 0.6935(4) 0.22167(12) 0.0640(11) Uani 1 d . . H27A H 0.3440(3) 0.7469(4) 0.24221(12) 0.077 Uiso 1 calc R . C28 C 0.4267(3) 0.5932(5) 0.23696(14) 0.0864(15) Uani 1 d . . H28A H 0.4348(3) 0.5785(5) 0.26785(14) 0.104 Uiso 1 calc R . C29 C 0.4698(3) 0.5138(4) 0.2071(2) 0.0789(13) Uani 1 d . . H29A H 0.5063(3) 0.4459(4) 0.2178(2) 0.095 Uiso 1 calc R . C30 C 0.4584(3) 0.5356(4) 0.16162(14) 0.0610(11) Uani 1 d . . H30A H 0.4879(3) 0.4832(4) 0.14137(14) 0.073 Uiso 1 calc R . C31 C 0.4032(2) 0.6350(3) 0.14585(12) 0.0492(9) Uani 1 d . . H31A H 0.3955(2) 0.6488(3) 0.11490(12) 0.059 Uiso 1 calc R . C32 C 0.1974(2) 0.5190(3) 0.10602(10) 0.0375(8) Uani 1 d . . C33 C 0.2200(2) 0.5518(3) 0.06225(11) 0.0479(9) Uani 1 d . . H33A H 0.1942(2) 0.6247(3) 0.04826(11) 0.058 Uiso 1 calc R . C34 C 0.2805(3) 0.4765(4) 0.03966(13) 0.0604(10) Uani 1 d . . H34A H 0.2960(3) 0.4994(4) 0.01064(13) 0.073 Uiso 1 calc R . C35 C 0.3179(3) 0.3684(4) 0.05982(14) 0.0635(11) Uani 1 d . . H35A H 0.3589(3) 0.3183(4) 0.04448(14) 0.076 Uiso 1 calc R . C36 C 0.2952(3) 0.3330(4) 0.10279(14) 0.0625(11) Uani 1 d . . H36A H 0.3201(3) 0.2585(4) 0.11614(14) 0.075 Uiso 1 calc R . C37 C 0.2350(2) 0.4088(3) 0.12604(12) 0.0512(9) Uani 1 d . . H37A H 0.2201(2) 0.3855(3) 0.15510(12) 0.061 Uiso 1 calc R . C38 C 0.0926(2) 0.5444(3) 0.18549(10) 0.0391(8) Uani 1 d . . C39 C 0.0299(2) 0.4438(3) 0.18170(12) 0.0537(10) Uani 1 d . . H39A H 0.0022(2) 0.4246(3) 0.15371(12) 0.064 Uiso 1 calc R . C40 C 0.0085(3) 0.3718(4) 0.21925(14) 0.0619(11) Uani 1 d . . H40A H -0.0326(3) 0.3035(4) 0.21628(14) 0.074 Uiso 1 calc R . C41 C 0.0478(3) 0.4011(4) 0.26090(13) 0.0582(10) Uani 1 d . . H41A H 0.0333(3) 0.3527(4) 0.28609(13) 0.070 Uiso 1 calc R . C42 C 0.1083(3) 0.5014(4) 0.26526(12) 0.0597(10) Uani 1 d . . H42A H 0.1350(3) 0.5211(4) 0.29345(12) 0.072 Uiso 1 calc R . C43 C 0.1301(2) 0.5745(3) 0.22759(11) 0.0519(9) Uani 1 d . . H43A H 0.1703(2) 0.6439(3) 0.23092(11) 0.062 Uiso 1 calc R . C44 C 0.0292(2) 0.6661(3) 0.10126(10) 0.0393(8) Uani 1 d . . C45 C -0.0133(3) 0.5737(4) 0.07368(12) 0.0559(10) Uani 1 d . . H45A H 0.0125(3) 0.4915(4) 0.07127(12) 0.067 Uiso 1 calc R . C46 C -0.0927(3) 0.6013(4) 0.04984(13) 0.0680(12) Uani 1 d . . H46A H -0.1209(3) 0.5378(4) 0.03186(13) 0.082 Uiso 1 calc R . C47 C -0.1305(3) 0.7237(5) 0.05263(13) 0.0670(12) Uani 1 d . . H47A H -0.1845(3) 0.7424(5) 0.03664(13) 0.080 Uiso 1 calc R . C48 C -0.0886(3) 0.8177(4) 0.07898(14) 0.0713(12) Uani 1 d . . H48A H -0.1137(3) 0.9005(4) 0.08052(14) 0.086 Uiso 1 calc R . C49 C -0.0093(2) 0.7894(3) 0.10313(12) 0.0536(10) Uani 1 d . . H49A H 0.0188(2) 0.8535(3) 0.12091(12) 0.064 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 Mn 0.0371(3) 0.0327(3) 0.0462(3) 0.0069(2) 0.0013(2) -0.0001(2) S1 0.0558(6) 0.0530(6) 0.0572(6) 0.0022(5) -0.0126(5) 0.0029(5) S2 0.0489(6) 0.0552(6) 0.0505(5) 0.0098(4) 0.0078(5) 0.0038(5) P1 0.0326(5) 0.0395(5) 0.0402(5) -0.0028(4) 0.0065(4) -0.0049(4) P2 0.0344(5) 0.0350(5) 0.0394(5) -0.0040(4) 0.0065(4) -0.0042(4) O1 0.066(2) 0.116(3) 0.050(2) 0.003(2) -0.0052(15) 0.018(2) O2 0.058(2) 0.097(2) 0.094(2) 0.031(2) 0.025(2) -0.006(2) O3 0.117(3) 0.036(2) 0.177(3) 0.010(2) 0.023(3) 0.006(2) N1 0.041(2) 0.035(2) 0.047(2) 0.0042(13) 0.0077(14) -0.0002(13) N2 0.046(2) 0.056(2) 0.051(2) 0.0028(15) 0.004(2) 0.006(2) N3 0.036(2) 0.038(2) 0.050(2) -0.0045(13) 0.0062(13) -0.0058(13) C1 0.047(2) 0.054(2) 0.047(2) 0.009(2) 0.008(2) 0.003(2) C2 0.046(2) 0.047(2) 0.062(2) 0.012(2) -0.002(2) -0.001(2) C3 0.050(2) 0.045(2) 0.079(3) 0.011(2) 0.007(2) -0.001(2) C4 0.046(2) 0.042(2) 0.044(2) 0.013(2) 0.012(2) 0.013(2) C5 0.069(3) 0.064(3) 0.052(2) 0.019(2) 0.013(2) 0.024(2) C6 0.095(4) 0.042(3) 0.083(3) 0.017(2) 0.040(3) 0.020(2) C7 0.090(3) 0.039(3) 0.089(3) -0.002(2) 0.026(3) -0.005(2) C8 0.064(3) 0.045(2) 0.063(2) -0.005(2) 0.005(2) -0.005(2) C9 0.047(2) 0.029(2) 0.056(2) 0.000(2) 0.016(2) 0.001(2) C10 0.060(3) 0.077(3) 0.067(3) 0.019(2) 0.024(2) 0.017(2) C11 0.059(3) 0.092(3) 0.085(3) 0.016(3) 0.032(3) 0.018(3) C12 0.043(2) 0.063(3) 0.085(3) 0.005(2) 0.007(2) 0.010(2) C13 0.053(3) 0.053(2) 0.061(2) 0.003(2) 0.003(2) 0.007(2) C14 0.035(2) 0.036(2) 0.047(2) -0.0022(15) 0.005(2) -0.004(2) C15 0.052(2) 0.052(2) 0.067(2) -0.016(2) 0.012(2) -0.010(2) C16 0.067(3) 0.065(3) 0.079(3) -0.028(2) 0.020(2) 0.001(2) C17 0.079(3) 0.053(3) 0.075(3) -0.028(2) -0.001(3) 0.004(2) C18 0.074(3) 0.072(3) 0.115(4) -0.042(3) 0.015(3) -0.027(3) C19 0.055(3) 0.075(3) 0.101(3) -0.041(3) 0.027(2) -0.022(2) C20 0.049(2) 0.039(2) 0.040(2) 0.000(2) 0.012(2) -0.003(2) C21 0.054(3) 0.066(3) 0.059(2) 0.003(2) 0.020(2) -0.013(2) C22 0.082(3) 0.068(3) 0.081(3) 0.002(3) 0.039(3) -0.017(3) C23 0.129(5) 0.055(3) 0.060(3) 0.005(2) 0.046(3) -0.005(3) C24 0.109(4) 0.058(3) 0.044(2) 0.004(2) 0.009(2) 0.000(3) C25 0.065(3) 0.049(2) 0.046(2) -0.005(2) 0.010(2) -0.004(2) C26 0.032(2) 0.043(2) 0.048(2) -0.001(2) 0.006(2) -0.002(2) C27 0.064(3) 0.082(3) 0.046(2) -0.007(2) 0.000(2) 0.016(2) C28 0.098(4) 0.106(4) 0.054(3) 0.002(3) -0.016(3) 0.038(3) C29 0.067(3) 0.079(3) 0.090(4) 0.000(3) -0.004(3) 0.035(3) C30 0.049(2) 0.070(3) 0.064(3) -0.003(2) 0.007(2) 0.017(2) C31 0.043(2) 0.054(2) 0.051(2) -0.003(2) 0.008(2) 0.004(2) C32 0.034(2) 0.040(2) 0.039(2) -0.0041(15) 0.006(2) -0.001(2) C33 0.054(2) 0.045(2) 0.044(2) -0.003(2) 0.008(2) 0.003(2) C34 0.065(3) 0.063(3) 0.054(2) -0.006(2) 0.021(2) 0.001(2) C35 0.056(3) 0.063(3) 0.074(3) -0.011(2) 0.026(2) 0.008(2) C36 0.054(2) 0.052(2) 0.082(3) 0.006(2) 0.012(2) 0.017(2) C37 0.052(2) 0.051(2) 0.051(2) 0.005(2) 0.011(2) 0.008(2) C38 0.038(2) 0.037(2) 0.043(2) -0.0060(15) 0.010(2) -0.002(2) C39 0.055(2) 0.058(2) 0.049(2) -0.002(2) 0.011(2) -0.016(2) C40 0.063(3) 0.053(2) 0.072(3) 0.000(2) 0.023(2) -0.017(2) C41 0.067(3) 0.052(2) 0.058(3) 0.009(2) 0.025(2) 0.002(2) C42 0.067(3) 0.070(3) 0.042(2) -0.002(2) 0.008(2) -0.002(2) C43 0.053(2) 0.055(2) 0.048(2) -0.004(2) 0.010(2) -0.009(2) C44 0.037(2) 0.038(2) 0.044(2) -0.002(2) 0.006(2) -0.005(2) C45 0.057(3) 0.047(2) 0.062(2) -0.003(2) -0.011(2) -0.010(2) C46 0.058(3) 0.076(3) 0.068(3) 0.003(2) -0.018(2) -0.022(2) C47 0.039(2) 0.088(3) 0.073(3) 0.017(2) -0.006(2) -0.003(2) C48 0.058(3) 0.067(3) 0.089(3) 0.001(2) -0.003(2) 0.012(2) C49 0.042(2) 0.052(2) 0.067(2) -0.008(2) 0.002(2) -0.001(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 Mn C2 1.773(4) . ? Mn C3 1.775(4) . ? Mn C1 1.790(4) . ? Mn N1 2.028(3) . ? Mn S2 2.3797(10) . ? Mn S1 2.4450(10) . ? S1 C4 1.735(3) . ? S2 C9 1.745(4) . ? P1 N3 1.581(3) . ? P1 C26 1.793(3) . ? P1 C20 1.802(3) . ? P1 C14 1.806(3) . ? P2 N3 1.586(3) . ? P2 C44 1.792(3) . ? P2 C32 1.799(3) . ? P2 C38 1.803(3) . ? O1 C1 1.152(4) . ? O2 C2 1.165(4) . ? O3 C3 1.160(4) . ? N1 C4 1.341(4) . ? N1 C8 1.348(4) . ? N2 C9 1.335(4) . ? N2 C13 1.343(4) . ? C4 C5 1.404(5) . ? C5 C6 1.371(5) . ? C6 C7 1.371(6) . ? C7 C8 1.371(5) . ? C9 C10 1.401(5) . ? C10 C11 1.357(5) . ? C11 C12 1.372(5) . ? C12 C13 1.367(5) . ? C14 C19 1.374(5) . ? C14 C15 1.379(4) . ? C15 C16 1.379(5) . ? C16 C17 1.358(5) . ? C17 C18 1.360(6) . ? C18 C19 1.386(5) . ? C20 C25 1.386(5) . ? C20 C21 1.392(5) . ? C21 C22 1.384(5) . ? C22 C23 1.365(6) . ? C23 C24 1.380(6) . ? C24 C25 1.391(5) . ? C26 C27 1.391(4) . ? C26 C31 1.395(4) . ? C27 C28 1.375(5) . ? C28 C29 1.380(5) . ? C29 C30 1.368(5) . ? C30 C31 1.376(5) . ? C32 C37 1.383(4) . ? C32 C33 1.396(4) . ? C33 C34 1.379(5) . ? C34 C35 1.366(5) . ? C35 C36 1.380(5) . ? C36 C37 1.389(5) . ? C38 C43 1.378(4) . ? C38 C39 1.390(4) . ? C39 C40 1.385(5) . ? C40 C41 1.374(5) . ? C41 C42 1.368(5) . ? C42 C43 1.395(5) . ? C44 C45 1.385(4) . ? C44 C49 1.391(4) . ? C45 C46 1.374(5) . ? C46 C47 1.380(5) . ? C47 C48 1.373(5) . ? C48 C49 1.377(5) . ? 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 C2 Mn C3 91.5(2) . . ? C2 Mn C1 91.2(2) . . ? C3 Mn C1 93.3(2) . . ? C2 Mn N1 93.51(13) . . ? C3 Mn N1 170.08(14) . . ? C1 Mn N1 95.13(14) . . ? C2 Mn S2 170.76(12) . . ? C3 Mn S2 86.07(12) . . ? C1 Mn S2 97.86(11) . . ? N1 Mn S2 87.62(7) . . ? C2 Mn S1 87.06(11) . . ? C3 Mn S1 103.47(13) . . ? C1 Mn S1 163.17(12) . . ? N1 Mn S1 68.30(8) . . ? S2 Mn S1 84.84(4) . . ? C4 S1 Mn 77.74(11) . . ? C9 S2 Mn 113.74(12) . . ? N3 P1 C26 113.33(14) . . ? N3 P1 C20 113.4(2) . . ? C26 P1 C20 107.6(2) . . ? N3 P1 C14 106.83(14) . . ? C26 P1 C14 109.2(2) . . ? C20 P1 C14 106.24(15) . . ? N3 P2 C44 108.25(14) . . ? N3 P2 C32 115.09(14) . . ? C44 P2 C32 108.23(14) . . ? N3 P2 C38 110.37(14) . . ? C44 P2 C38 108.04(15) . . ? C32 P2 C38 106.63(14) . . ? C4 N1 C8 120.5(3) . . ? C4 N1 Mn 103.6(2) . . ? C8 N1 Mn 135.9(2) . . ? C9 N2 C13 117.7(3) . . ? P1 N3 P2 140.0(2) . . ? O1 C1 Mn 172.4(3) . . ? O2 C2 Mn 177.1(3) . . ? O3 C3 Mn 179.1(4) . . ? N1 C4 C5 120.2(3) . . ? N1 C4 S1 110.3(2) . . ? C5 C4 S1 129.5(3) . . ? C6 C5 C4 118.3(4) . . ? C7 C6 C5 121.0(4) . . ? C8 C7 C6 118.5(4) . . ? N1 C8 C7 121.4(4) . . ? N2 C9 C10 119.9(3) . . ? N2 C9 S2 121.9(3) . . ? C10 C9 S2 118.1(3) . . ? C11 C10 C9 120.5(4) . . ? C10 C11 C12 120.1(4) . . ? C13 C12 C11 116.3(4) . . ? N2 C13 C12 125.4(4) . . ? C19 C14 C15 118.5(3) . . ? C19 C14 P1 121.6(3) . . ? C15 C14 P1 119.8(2) . . ? C14 C15 C16 120.7(3) . . ? C17 C16 C15 120.0(4) . . ? C16 C17 C18 120.3(4) . . ? C17 C18 C19 120.1(4) . . ? C14 C19 C18 120.4(4) . . ? C25 C20 C21 119.2(3) . . ? C25 C20 P1 119.3(3) . . ? C21 C20 P1 121.3(3) . . ? C22 C21 C20 120.3(4) . . ? C23 C22 C21 119.8(4) . . ? C22 C23 C24 121.1(4) . . ? C23 C24 C25 119.3(4) . . ? C20 C25 C24 120.2(4) . . ? C27 C26 C31 118.2(3) . . ? C27 C26 P1 120.6(3) . . ? C31 C26 P1 120.4(3) . . ? C28 C27 C26 120.1(4) . . ? C27 C28 C29 120.8(4) . . ? C30 C29 C28 119.7(4) . . ? C29 C30 C31 120.0(4) . . ? C30 C31 C26 121.1(3) . . ? C37 C32 C33 119.2(3) . . ? C37 C32 P2 122.2(2) . . ? C33 C32 P2 118.3(2) . . ? C34 C33 C32 120.3(3) . . ? C35 C34 C33 120.2(3) . . ? C34 C35 C36 120.5(3) . . ? C35 C36 C37 119.9(4) . . ? C32 C37 C36 120.0(3) . . ? C43 C38 C39 118.7(3) . . ? C43 C38 P2 120.3(3) . . ? C39 C38 P2 121.0(3) . . ? C40 C39 C38 120.6(3) . . ? C41 C40 C39 120.1(3) . . ? C42 C41 C40 120.0(3) . . ? C41 C42 C43 120.3(3) . . ? C38 C43 C42 120.4(3) . . ? C45 C44 C49 118.2(3) . . ? C45 C44 P2 122.4(3) . . ? C49 C44 P2 119.4(3) . . ? C46 C45 C44 121.1(4) . . ? C45 C46 C47 119.8(4) . . ? C48 C47 C46 120.1(4) . . ? C47 C48 C49 120.0(4) . . ? C48 C49 C44 120.8(4) . . ? _refine_diff_density_max 0.279 _refine_diff_density_min -0.245 _refine_diff_density_rms 0.054