# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_mnmb _database_code_depnum_ccdc_archive 'CCDC 884129' #TrackingRef 'revised MnO.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C82 H70 Mn3 O4 Si4, 1.5(C7 H8)' _chemical_formula_sum 'C92.50 H82 Mn3 O4 Si4' _chemical_formula_weight 1534.76 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' Si Si 0.0817 0.0704 '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)/n _symmetry_space_group_name_Hall -P2yn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.632(4) _cell_length_b 26.084(8) _cell_length_c 20.375(6) _cell_angle_alpha 90.00 _cell_angle_beta 94.221(6) _cell_angle_gamma 90.00 _cell_volume 7755(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 834 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 16.27 _exptl_crystal_description rod _exptl_crystal_colour colourless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.315 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3200 _exptl_absorpt_coefficient_mu 0.595 _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 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 46182 _diffrn_reflns_av_R_equivalents 0.3053 _diffrn_reflns_av_sigmaI/netI 0.4630 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.09 _diffrn_reflns_theta_max 23.26 _reflns_number_total 11108 _reflns_number_gt 2654 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; The structure was solved by the direct methods and there is one molecule and 1.5 toluenes in the asymmetric unit, with the one at 0.5 occupancy disordered over a centre of symmetry. All non-H atoms were refined anisotropically with restraints on the adps of some of the C atoms, except the toluene at 0.5 occupancy, which was refined isotropically with a common adp. All the Ph groups were constrained to be regular hexagons and restraints were applied to the Ph-Me bonds. The Cp rings were constrained to be regular pentagons. H atoms were included in calculated positions. The data were very weak and so were cut at 0.9 A resolution. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0491P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00045(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 11108 _refine_ls_number_parameters 740 _refine_ls_number_restraints 681 _refine_ls_R_factor_all 0.2669 _refine_ls_R_factor_gt 0.0777 _refine_ls_wR_factor_ref 0.1899 _refine_ls_wR_factor_gt 0.1479 _refine_ls_goodness_of_fit_ref 0.749 _refine_ls_restrained_S_all 0.754 _refine_ls_shift/su_max 0.002 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.25760(13) 0.82392(8) 0.62623(10) 0.0470(7) Uani 1 1 d D . . Mn2 Mn 0.42901(13) 0.82255(6) 0.71802(10) 0.0224(5) Uani 1 1 d D . . Mn3 Mn 0.60868(12) 0.83586(7) 0.79952(9) 0.0298(5) Uani 1 1 d D . . Si1 Si 0.2534(2) 0.74199(14) 0.75371(17) 0.0297(10) Uani 1 1 d D . . Si2 Si 0.4244(2) 0.90480(13) 0.58707(17) 0.0291(10) Uani 1 1 d D . . Si3 Si 0.4340(2) 0.90468(13) 0.84982(16) 0.0265(10) Uani 1 1 d D . . Si4 Si 0.6098(2) 0.74791(14) 0.67788(17) 0.0293(10) Uani 1 1 d D . . O1 O 0.3048(5) 0.7864(3) 0.7116(3) 0.026(2) Uani 1 1 d D . . O2 O 0.3836(4) 0.8590(3) 0.6309(3) 0.024(2) Uani 1 1 d D . . O3 O 0.4757(4) 0.8623(3) 0.8004(3) 0.021(2) Uani 1 1 d D . . O4 O 0.5581(5) 0.7918(3) 0.7203(3) 0.023(2) Uani 1 1 d D . . C1 C 0.1591(5) 0.7730(3) 0.8007(4) 0.045(3) Uani 1 1 d GDU . . C2 C 0.0824(6) 0.7934(3) 0.7657(3) 0.068(3) Uani 1 1 d GDU . . H2 H 0.0782 0.7929 0.7190 0.082 Uiso 1 1 calc RD . . C3 C 0.0119(5) 0.8144(3) 0.7991(4) 0.072(3) Uani 1 1 d GDU . . H3 H -0.0405 0.8284 0.7752 0.086 Uiso 1 1 calc RD . . C4 C 0.0181(5) 0.8151(3) 0.8675(4) 0.057(3) Uani 1 1 d GDU . . H4 H -0.0300 0.8295 0.8904 0.068 Uiso 1 1 calc RD . . C5 C 0.0948(6) 0.7947(3) 0.9025(3) 0.051(3) Uani 1 1 d GDU . . H5 H 0.0991 0.7952 0.9493 0.062 Uiso 1 1 calc RD . . C6 C 0.1653(5) 0.7737(3) 0.8691(4) 0.048(3) Uani 1 1 d GDU . . H6 H 0.2177 0.7597 0.8931 0.058 Uiso 1 1 calc RD . . C7 C 0.1978(6) 0.6917(3) 0.6969(4) 0.038(3) Uani 1 1 d GDU . . C8 C 0.1108(5) 0.6729(3) 0.7060(3) 0.055(3) Uani 1 1 d GDU . . H8 H 0.0774 0.6859 0.7406 0.066 Uiso 1 1 calc RD . . C9 C 0.0727(4) 0.6350(3) 0.6645(4) 0.063(3) Uani 1 1 d GDU . . H9 H 0.0133 0.6221 0.6708 0.075 Uiso 1 1 calc RD . . C10 C 0.1216(6) 0.6160(3) 0.6139(4) 0.062(3) Uani 1 1 d GDU . . H10 H 0.0956 0.5901 0.5855 0.075 Uiso 1 1 calc RD . . C11 C 0.2087(6) 0.6348(3) 0.6047(4) 0.060(3) Uani 1 1 d GDU . . H11 H 0.2421 0.6218 0.5701 0.072 Uiso 1 1 calc RD . . C12 C 0.2468(4) 0.6727(3) 0.6462(4) 0.052(3) Uani 1 1 d GDU . . H12 H 0.3062 0.6856 0.6400 0.062 Uiso 1 1 calc RD . . C13 C 0.3405(4) 0.7097(3) 0.8146(3) 0.029(3) Uani 1 1 d GDU . . C14 C 0.3453(5) 0.6565(3) 0.8156(3) 0.040(3) Uani 1 1 d GDU . . H14 H 0.3090 0.6370 0.7841 0.048 Uiso 1 1 calc RD . . C15 C 0.4034(5) 0.6319(2) 0.8626(4) 0.046(3) Uani 1 1 d GDU . . H15 H 0.4067 0.5955 0.8633 0.055 Uiso 1 1 calc RD . . C16 C 0.4565(4) 0.6604(3) 0.9086(3) 0.038(3) Uani 1 1 d GDU . . H16 H 0.4962 0.6436 0.9407 0.046 Uiso 1 1 calc RD . . C17 C 0.4517(5) 0.7136(3) 0.9076(3) 0.037(3) Uani 1 1 d GDU . . H17 H 0.4880 0.7332 0.9390 0.045 Uiso 1 1 calc RD . . C18 C 0.3936(5) 0.7383(2) 0.8606(4) 0.033(3) Uani 1 1 d GDU . . H18 H 0.3903 0.7747 0.8599 0.040 Uiso 1 1 calc RD . . C19 C 0.4706(6) 0.8792(3) 0.5072(3) 0.040(3) Uani 1 1 d GDU . . C20 C 0.5475(6) 0.9024(3) 0.4842(4) 0.046(3) Uani 1 1 d GDU . . H20 H 0.5768 0.9298 0.5082 0.055 Uiso 1 1 calc RD . . C21 C 0.5817(5) 0.8854(3) 0.4261(4) 0.061(3) Uani 1 1 d GDU . . H21 H 0.6343 0.9013 0.4104 0.073 Uiso 1 1 calc RD . . C22 C 0.5389(6) 0.8453(3) 0.3911(3) 0.062(3) Uani 1 1 d GDU . . H22 H 0.5623 0.8337 0.3514 0.074 Uiso 1 1 calc RD . . C23 C 0.4620(6) 0.8221(3) 0.4141(4) 0.063(3) Uani 1 1 d GDU . . H23 H 0.4327 0.7947 0.3901 0.075 Uiso 1 1 calc RD . . C24 C 0.4278(5) 0.8390(3) 0.4722(4) 0.051(3) Uani 1 1 d GDU . . H24 H 0.3752 0.8232 0.4879 0.062 Uiso 1 1 calc RD . . C25 C 0.5233(4) 0.9392(3) 0.6325(3) 0.024(3) Uani 1 1 d GDU . . C26 C 0.5209(4) 0.9923(3) 0.6376(3) 0.032(3) Uani 1 1 d GDU . . H26 H 0.4664 1.0104 0.6241 0.038 Uiso 1 1 calc RD . . C27 C 0.5982(6) 1.0189(2) 0.6623(3) 0.039(3) Uani 1 1 d GDU . . H27 H 0.5966 1.0552 0.6658 0.047 Uiso 1 1 calc RD . . C28 C 0.6780(4) 0.9924(3) 0.6820(3) 0.044(3) Uani 1 1 d GDU . . H28 H 0.7308 1.0106 0.6989 0.053 Uiso 1 1 calc RD . . C29 C 0.6804(4) 0.9393(3) 0.6770(3) 0.037(3) Uani 1 1 d GDU . . H29 H 0.7349 0.9212 0.6904 0.045 Uiso 1 1 calc RD . . C30 C 0.6031(5) 0.9127(2) 0.6522(3) 0.030(3) Uani 1 1 d GDU . . H30 H 0.6047 0.8764 0.6488 0.036 Uiso 1 1 calc RD . . C31 C 0.3316(5) 0.9543(3) 0.5644(4) 0.040(3) Uani 1 1 d GDU . . C32 C 0.3132(5) 0.9716(3) 0.5003(3) 0.041(3) Uani 1 1 d GDU . . H32 H 0.3454 0.9576 0.4657 0.050 Uiso 1 1 calc RD . . C33 C 0.2475(6) 1.0094(3) 0.4868(3) 0.060(3) Uani 1 1 d GDU . . H33 H 0.2348 1.0213 0.4430 0.072 Uiso 1 1 calc RD . . C34 C 0.2002(5) 1.0299(3) 0.5375(4) 0.076(3) Uani 1 1 d GDU . . H34 H 0.1553 1.0557 0.5283 0.092 Uiso 1 1 calc RD . . C35 C 0.2187(5) 1.0125(3) 0.6016(4) 0.076(3) Uani 1 1 d GDU . . H35 H 0.1865 1.0265 0.6363 0.091 Uiso 1 1 calc RD . . C36 C 0.2844(6) 0.9747(3) 0.6151(3) 0.056(3) Uani 1 1 d GDU . . H36 H 0.2971 0.9629 0.6589 0.068 Uiso 1 1 calc RD . . C37 C 0.3268(4) 0.9382(3) 0.8085(3) 0.029(2) Uani 1 1 d GDU . . C38 C 0.2531(5) 0.9085(2) 0.7841(4) 0.035(3) Uani 1 1 d GDU . . H38 H 0.2585 0.8722 0.7831 0.042 Uiso 1 1 calc RD . . C39 C 0.1715(4) 0.9318(3) 0.7611(3) 0.038(3) Uani 1 1 d GDU . . H39 H 0.1212 0.9115 0.7444 0.046 Uiso 1 1 calc RD . . C40 C 0.1636(4) 0.9849(3) 0.7626(3) 0.043(3) Uani 1 1 d GDU . . H40 H 0.1078 1.0008 0.7469 0.052 Uiso 1 1 calc RD . . C41 C 0.2372(5) 1.0146(2) 0.7870(4) 0.041(3) Uani 1 1 d GDU . . H41 H 0.2318 1.0509 0.7880 0.049 Uiso 1 1 calc RD . . C42 C 0.3188(4) 0.9913(3) 0.8100(3) 0.037(3) Uani 1 1 d GDU . . H42 H 0.3691 1.0116 0.8267 0.045 Uiso 1 1 calc RD . . C43 C 0.3960(5) 0.8715(3) 0.9267(3) 0.033(3) Uani 1 1 d GDU . . C44 C 0.3067(5) 0.8772(3) 0.9444(3) 0.039(3) Uani 1 1 d GDU . . H44 H 0.2647 0.8981 0.9187 0.047 Uiso 1 1 calc RD . . C45 C 0.2788(4) 0.8524(3) 0.9999(4) 0.042(3) Uani 1 1 d GDU . . H45 H 0.2177 0.8563 1.0121 0.051 Uiso 1 1 calc RD . . C46 C 0.3403(6) 0.8219(3) 1.0377(3) 0.043(3) Uani 1 1 d GDU . . H46 H 0.3213 0.8049 1.0756 0.052 Uiso 1 1 calc RD . . C47 C 0.4297(5) 0.8162(3) 1.0199(3) 0.043(3) Uani 1 1 d GDU . . H47 H 0.4717 0.7953 1.0457 0.051 Uiso 1 1 calc RD . . C48 C 0.4575(4) 0.8410(3) 0.9644(4) 0.039(3) Uani 1 1 d GDU . . H48 H 0.5186 0.8371 0.9523 0.046 Uiso 1 1 calc RD . . C49 C 0.5225(4) 0.9550(2) 0.8741(4) 0.025(3) Uani 1 1 d GDU . . C50 C 0.5517(5) 0.9639(3) 0.9396(3) 0.038(3) Uani 1 1 d GDU . . H50 H 0.5275 0.9440 0.9734 0.046 Uiso 1 1 calc RD . . C51 C 0.6162(5) 1.0018(3) 0.9556(3) 0.046(3) Uani 1 1 d GDU . . H51 H 0.6362 1.0079 1.0004 0.056 Uiso 1 1 calc RD . . C52 C 0.6515(4) 1.0309(3) 0.9062(4) 0.048(3) Uani 1 1 d GDU . . H52 H 0.6956 1.0568 0.9172 0.057 Uiso 1 1 calc RD . . C53 C 0.6224(5) 1.0220(3) 0.8407(4) 0.046(3) Uani 1 1 d GDU . . H53 H 0.6465 1.0418 0.8069 0.055 Uiso 1 1 calc RD . . C54 C 0.5578(5) 0.9840(3) 0.8247(3) 0.035(3) Uani 1 1 d GDU . . H54 H 0.5379 0.9779 0.7799 0.042 Uiso 1 1 calc RD . . C55 C 0.6666(5) 0.6994(3) 0.7368(3) 0.031(3) Uani 1 1 d GDU . . C56 C 0.6271(4) 0.6909(3) 0.7958(4) 0.038(3) Uani 1 1 d GDU . . H56 H 0.5704 0.7067 0.8036 0.046 Uiso 1 1 calc RD . . C57 C 0.6706(5) 0.6594(3) 0.8434(3) 0.041(3) Uani 1 1 d GDU . . H57 H 0.6436 0.6536 0.8838 0.049 Uiso 1 1 calc RD . . C58 C 0.7536(5) 0.6363(3) 0.8320(3) 0.044(3) Uani 1 1 d GDU . . H58 H 0.7833 0.6148 0.8645 0.053 Uiso 1 1 calc RD . . C59 C 0.7931(4) 0.6448(3) 0.7730(4) 0.049(3) Uani 1 1 d GDU . . H59 H 0.8498 0.6290 0.7652 0.059 Uiso 1 1 calc RD . . C60 C 0.7496(5) 0.6764(3) 0.7254(3) 0.044(3) Uani 1 1 d GDU . . H60 H 0.7766 0.6822 0.6850 0.052 Uiso 1 1 calc RD . . C61 C 0.7019(5) 0.7787(3) 0.6285(4) 0.033(3) Uani 1 1 d GDU . . C62 C 0.7887(6) 0.7865(3) 0.6594(3) 0.041(3) Uani 1 1 d GDU . . H62 H 0.8010 0.7770 0.7042 0.049 Uiso 1 1 calc RD . . C63 C 0.8574(4) 0.8082(3) 0.6248(4) 0.050(3) Uani 1 1 d GDU . . H63 H 0.9167 0.8135 0.6460 0.060 Uiso 1 1 calc RD . . C64 C 0.8393(5) 0.8221(3) 0.5593(4) 0.043(3) Uani 1 1 d GDU . . H64 H 0.8863 0.8369 0.5356 0.052 Uiso 1 1 calc RD . . C65 C 0.7526(6) 0.8143(3) 0.5284(3) 0.043(3) Uani 1 1 d GDU . . H65 H 0.7402 0.8238 0.4836 0.052 Uiso 1 1 calc RD . . C66 C 0.6838(4) 0.7927(3) 0.5630(4) 0.041(3) Uani 1 1 d GDU . . H66 H 0.6245 0.7874 0.5419 0.049 Uiso 1 1 calc RD . . C67 C 0.5262(5) 0.7113(3) 0.6177(3) 0.040(3) Uani 1 1 d GDU . . C68 C 0.5338(5) 0.6583(3) 0.6128(4) 0.059(3) Uani 1 1 d GDU . . H68 H 0.5764 0.6403 0.6418 0.071 Uiso 1 1 calc RD . . C69 C 0.4791(6) 0.6317(2) 0.5657(4) 0.061(3) Uani 1 1 d GDU . . H69 H 0.4843 0.5956 0.5624 0.073 Uiso 1 1 calc RD . . C70 C 0.4168(5) 0.6581(3) 0.5233(3) 0.053(3) Uani 1 1 d GDU . . H70 H 0.3795 0.6400 0.4911 0.064 Uiso 1 1 calc RD . . C71 C 0.4093(5) 0.7111(3) 0.5281(3) 0.044(3) Uani 1 1 d GDU . . H71 H 0.3667 0.7291 0.4992 0.052 Uiso 1 1 calc RD . . C72 C 0.4640(6) 0.7377(2) 0.5753(4) 0.042(3) Uani 1 1 d GDU . . H72 H 0.4588 0.7739 0.5786 0.050 Uiso 1 1 calc RD . . C73 C 0.1659(7) 0.7875(4) 0.5349(5) 0.073(3) Uani 1 1 d GDU . . H73 H 0.1852 0.7566 0.5154 0.087 Uiso 1 1 calc RD . . C74 C 0.1876(6) 0.8367(5) 0.5157(4) 0.082(3) Uani 1 1 d GDU . . H74 H 0.2243 0.8455 0.4808 0.098 Uiso 1 1 calc RD . . C75 C 0.1464(7) 0.8709(4) 0.5564(5) 0.075(3) Uani 1 1 d GDU . . H75 H 0.1498 0.9073 0.5543 0.089 Uiso 1 1 calc RD . . C76 C 0.0992(6) 0.8428(4) 0.6007(4) 0.059(3) Uani 1 1 d GDU . . H76 H 0.0646 0.8565 0.6343 0.071 Uiso 1 1 calc RD . . C77 C 0.1113(6) 0.7913(4) 0.5874(5) 0.053(3) Uani 1 1 d GDU . . H77 H 0.0865 0.7634 0.6103 0.063 Uiso 1 1 calc RD . . C78 C 0.7712(5) 0.8497(3) 0.8146(4) 0.036(3) Uani 1 1 d GDU . . H78 H 0.8035 0.8568 0.7768 0.043 Uiso 1 1 calc RD . . C79 C 0.7323(5) 0.8858(3) 0.8542(4) 0.040(3) Uani 1 1 d GDU . . H79 H 0.7332 0.9219 0.8482 0.048 Uiso 1 1 calc RD . . C80 C 0.6918(5) 0.8598(3) 0.9040(4) 0.041(3) Uani 1 1 d GDU . . H80 H 0.6601 0.8750 0.9381 0.049 Uiso 1 1 calc RD . . C81 C 0.7057(5) 0.8077(3) 0.8952(4) 0.039(3) Uani 1 1 d GDU . . H81 H 0.6852 0.7810 0.9222 0.046 Uiso 1 1 calc RD . . C82 C 0.7548(5) 0.8014(3) 0.8400(4) 0.030(3) Uani 1 1 d GDU . . H82 H 0.7738 0.7697 0.8226 0.036 Uiso 1 1 calc RD . . C1S C 0.0407(12) 0.0377(7) 0.4023(7) 0.153(5) Uani 1 1 d DU . . H1SA H 0.0340 0.0088 0.4322 0.229 Uiso 1 1 calc RD . . H1SB H -0.0160 0.0579 0.3991 0.229 Uiso 1 1 calc RD . . H1SC H 0.0918 0.0594 0.4194 0.229 Uiso 1 1 calc RD . . C2S C 0.0578(7) 0.0198(6) 0.3414(5) 0.127(3) Uani 1 1 d GDU . . C3S C 0.0623(7) -0.0324(5) 0.3280(6) 0.126(3) Uani 1 1 d GDU . . H3SA H 0.0529 -0.0567 0.3616 0.151 Uiso 1 1 calc RD . . C4S C 0.0805(7) -0.0490(4) 0.2654(8) 0.125(3) Uani 1 1 d GDU . . H4SA H 0.0836 -0.0846 0.2563 0.150 Uiso 1 1 calc RD . . C5S C 0.0942(6) -0.0134(6) 0.2163(5) 0.123(3) Uani 1 1 d GDU . . H5SA H 0.1066 -0.0248 0.1736 0.148 Uiso 1 1 calc RD . . C6S C 0.0897(7) 0.0387(5) 0.2297(6) 0.122(3) Uani 1 1 d GDU . . H6SA H 0.0991 0.0630 0.1961 0.147 Uiso 1 1 calc RD . . C7S C 0.0715(7) 0.0553(4) 0.2922(8) 0.124(3) Uani 1 1 d GDU . . H7SA H 0.0684 0.0910 0.3014 0.149 Uiso 1 1 calc RD . . C8S C 0.5484(13) 0.5007(12) 0.4931(14) 0.090(4) Uiso 0.5 1 d PGD A -1 C9S C 0.4736(18) 0.5239(10) 0.4591(11) 0.090(4) Uiso 0.5 1 d PGD A -1 H9S H 0.4822 0.5441 0.4212 0.108 Uiso 0.5 1 calc PRD A -1 C10S C 0.3863(14) 0.5177(9) 0.4806(12) 0.090(4) Uiso 0.5 1 d PGD A -1 H10S H 0.3352 0.5336 0.4573 0.108 Uiso 0.5 1 calc PRD A -1 C11S C 0.3738(13) 0.4882(9) 0.5360(13) 0.090(4) Uiso 0.5 1 d PGD A -1 H11S H 0.3141 0.4839 0.5507 0.108 Uiso 0.5 1 calc PRD A -1 C12S C 0.4485(19) 0.4650(8) 0.5700(9) 0.090(4) Uiso 0.5 1 d PGD A -1 H12S H 0.4399 0.4448 0.6079 0.108 Uiso 0.5 1 calc PRD A -1 C13S C 0.5358(15) 0.4712(10) 0.5486(12) 0.090(4) Uiso 0.5 1 d PGD A -1 H13S H 0.5869 0.4554 0.5718 0.108 Uiso 0.5 1 calc PRD A -1 C14S C 0.6388(18) 0.5018(14) 0.4615(15) 0.090(4) Uiso 0.5 1 d PD A -1 H14B H 0.6854 0.4836 0.4895 0.135 Uiso 0.5 1 calc PRD A -1 H14C H 0.6581 0.5375 0.4561 0.135 Uiso 0.5 1 calc PRD A -1 H14D H 0.6315 0.4852 0.4183 0.135 Uiso 0.5 1 calc PRD A -1 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 0.0275(13) 0.0670(17) 0.0451(15) 0.0308(13) -0.0069(10) -0.0166(13) Mn2 0.0197(10) 0.0264(11) 0.0212(11) 0.0006(11) 0.0026(8) -0.0044(11) Mn3 0.0225(12) 0.0399(13) 0.0270(13) -0.0092(10) 0.0023(9) 0.0020(10) Si1 0.032(2) 0.030(2) 0.027(2) 0.0041(18) 0.0038(18) -0.0108(19) Si2 0.020(2) 0.036(2) 0.032(2) 0.0059(19) 0.0053(18) 0.0040(19) Si3 0.025(2) 0.032(2) 0.024(2) -0.0042(18) 0.0054(18) -0.0057(19) Si4 0.030(2) 0.033(2) 0.024(2) 0.0004(18) 0.0022(18) 0.0058(19) O1 0.023(5) 0.040(5) 0.016(5) -0.007(4) 0.005(4) -0.004(4) O2 0.010(5) 0.030(5) 0.031(5) 0.016(4) 0.004(4) 0.000(4) O3 0.012(5) 0.031(5) 0.020(5) -0.001(4) -0.002(4) -0.002(4) O4 0.022(5) 0.024(5) 0.022(5) -0.001(4) -0.001(4) 0.003(4) C1 0.034(6) 0.074(7) 0.028(5) 0.002(6) 0.005(5) 0.006(5) C2 0.047(7) 0.121(8) 0.037(6) 0.008(6) 0.004(5) 0.030(6) C3 0.038(6) 0.128(8) 0.051(6) 0.017(7) 0.010(5) 0.023(6) C4 0.030(6) 0.092(8) 0.051(6) 0.001(6) 0.015(5) 0.004(6) C5 0.031(6) 0.086(7) 0.038(6) -0.017(6) 0.004(4) -0.006(6) C6 0.035(6) 0.077(7) 0.032(5) -0.012(6) -0.004(5) 0.004(5) C7 0.045(6) 0.036(6) 0.030(6) 0.017(5) -0.011(5) -0.025(5) C8 0.058(6) 0.062(7) 0.044(7) 0.011(5) -0.007(5) -0.041(6) C9 0.068(7) 0.065(7) 0.052(7) 0.013(5) -0.011(5) -0.053(6) C10 0.075(7) 0.054(7) 0.054(7) 0.007(5) -0.023(6) -0.029(6) C11 0.063(7) 0.054(7) 0.061(7) -0.008(5) -0.013(5) -0.011(6) C12 0.052(6) 0.052(7) 0.050(7) -0.002(5) -0.009(5) -0.013(5) C13 0.033(6) 0.033(6) 0.022(6) 0.018(5) 0.011(5) -0.003(5) C14 0.047(6) 0.036(6) 0.037(6) 0.016(6) 0.002(5) -0.006(6) C15 0.049(7) 0.046(7) 0.042(7) 0.011(6) 0.003(6) 0.000(6) C16 0.030(6) 0.053(7) 0.033(6) 0.017(6) 0.007(5) 0.000(6) C17 0.029(6) 0.051(6) 0.032(6) 0.007(6) 0.002(5) -0.004(6) C18 0.030(6) 0.040(6) 0.031(6) 0.011(5) 0.009(5) -0.002(5) C19 0.053(7) 0.040(7) 0.028(6) 0.010(5) 0.013(6) 0.017(6) C20 0.056(7) 0.051(7) 0.033(6) 0.013(6) 0.022(5) 0.025(6) C21 0.073(7) 0.072(8) 0.039(7) 0.028(6) 0.019(6) 0.039(7) C22 0.088(8) 0.071(8) 0.027(7) 0.006(6) 0.015(6) 0.049(7) C23 0.087(8) 0.064(7) 0.035(7) -0.002(6) -0.004(6) 0.037(7) C24 0.062(7) 0.054(7) 0.038(7) 0.000(6) 0.008(6) 0.023(6) C25 0.028(6) 0.031(6) 0.015(6) 0.004(5) 0.010(5) -0.003(5) C26 0.038(6) 0.037(6) 0.021(6) 0.007(5) 0.007(5) -0.006(5) C27 0.046(6) 0.043(6) 0.028(6) 0.003(5) 0.003(5) -0.009(6) C28 0.034(6) 0.063(7) 0.035(6) 0.005(6) 0.000(5) -0.021(6) C29 0.026(6) 0.056(7) 0.029(6) 0.012(6) 0.002(5) -0.006(6) C30 0.031(6) 0.038(6) 0.022(6) 0.009(5) 0.004(5) -0.010(5) C31 0.027(6) 0.038(6) 0.058(6) 0.030(5) 0.022(5) 0.013(5) C32 0.031(6) 0.041(6) 0.054(6) 0.028(5) 0.019(5) 0.015(5) C33 0.049(7) 0.069(7) 0.065(6) 0.037(6) 0.024(5) 0.036(5) C34 0.069(7) 0.090(8) 0.075(7) 0.043(6) 0.033(6) 0.060(6) C35 0.072(7) 0.088(8) 0.074(6) 0.046(6) 0.039(6) 0.059(5) C36 0.052(7) 0.059(7) 0.062(6) 0.033(6) 0.031(5) 0.035(5) C37 0.014(5) 0.051(5) 0.024(6) -0.004(5) 0.008(4) -0.004(4) C38 0.016(5) 0.051(6) 0.038(6) 0.000(5) 0.003(5) -0.002(4) C39 0.009(5) 0.061(6) 0.045(6) 0.000(6) 0.008(5) -0.002(5) C40 0.015(5) 0.063(6) 0.052(7) -0.004(6) 0.000(5) 0.008(5) C41 0.021(5) 0.054(6) 0.049(6) -0.019(6) 0.008(5) 0.007(4) C42 0.019(5) 0.053(5) 0.039(6) -0.008(6) -0.003(5) -0.006(5) C43 0.037(6) 0.034(6) 0.029(6) -0.009(5) 0.013(5) -0.004(5) C44 0.048(6) 0.037(6) 0.035(6) -0.005(5) 0.023(5) -0.020(6) C45 0.054(7) 0.046(7) 0.029(6) -0.006(5) 0.023(5) -0.028(6) C46 0.071(7) 0.038(6) 0.022(6) 0.000(5) 0.013(6) -0.015(6) C47 0.059(7) 0.040(6) 0.028(6) 0.013(5) 0.002(5) 0.000(6) C48 0.046(6) 0.042(6) 0.029(6) 0.007(5) 0.013(5) -0.002(6) C49 0.023(6) 0.024(6) 0.030(6) -0.008(5) 0.005(5) 0.001(5) C50 0.038(6) 0.045(6) 0.032(6) -0.001(6) 0.009(5) -0.011(5) C51 0.043(7) 0.057(7) 0.040(7) -0.012(6) 0.010(6) -0.021(6) C52 0.041(6) 0.047(7) 0.057(7) -0.024(6) 0.015(6) -0.017(6) C53 0.037(6) 0.045(7) 0.055(7) -0.009(6) 0.005(6) -0.006(5) C54 0.027(6) 0.035(6) 0.043(6) -0.007(5) 0.003(5) -0.004(5) C55 0.037(6) 0.030(6) 0.027(6) 0.008(5) 0.011(5) 0.008(5) C56 0.038(6) 0.030(6) 0.045(7) 0.013(5) -0.001(5) -0.005(5) C57 0.045(6) 0.033(6) 0.043(6) 0.012(5) 0.000(5) -0.005(5) C58 0.062(7) 0.030(6) 0.041(7) 0.005(5) 0.005(6) 0.010(6) C59 0.066(7) 0.039(6) 0.043(7) 0.003(6) 0.013(6) 0.026(6) C60 0.059(7) 0.041(6) 0.033(6) 0.006(5) 0.020(6) 0.019(6) C61 0.042(6) 0.032(6) 0.026(6) -0.001(5) 0.005(5) 0.011(6) C62 0.049(7) 0.048(6) 0.027(6) -0.008(5) 0.007(5) 0.003(6) C63 0.055(7) 0.056(7) 0.041(6) -0.011(6) 0.011(6) 0.004(6) C64 0.052(7) 0.045(6) 0.035(6) 0.001(6) 0.021(6) 0.012(6) C65 0.050(7) 0.042(6) 0.039(6) 0.006(5) 0.014(5) 0.007(6) C66 0.046(7) 0.039(6) 0.037(6) 0.009(5) 0.008(5) 0.010(6) C67 0.054(7) 0.046(7) 0.020(6) -0.010(6) 0.001(5) -0.001(6) C68 0.079(7) 0.053(7) 0.042(7) -0.020(6) -0.021(6) 0.002(7) C69 0.084(8) 0.043(7) 0.052(7) -0.029(6) -0.021(6) -0.003(6) C70 0.070(7) 0.050(7) 0.037(7) -0.020(6) -0.011(6) -0.016(7) C71 0.049(7) 0.056(7) 0.025(6) -0.015(6) -0.002(5) -0.013(6) C72 0.050(7) 0.055(7) 0.022(6) -0.014(5) 0.010(5) -0.002(6) C73 0.055(6) 0.096(5) 0.064(6) -0.006(5) -0.019(4) 0.011(5) C74 0.055(6) 0.122(6) 0.067(6) 0.023(5) -0.007(4) -0.012(5) C75 0.063(6) 0.077(5) 0.079(6) 0.028(5) -0.026(5) -0.014(5) C76 0.041(5) 0.068(5) 0.065(6) 0.004(5) -0.015(4) -0.007(5) C77 0.038(5) 0.066(5) 0.051(6) 0.011(5) -0.024(4) -0.004(5) C78 0.017(6) 0.049(7) 0.040(7) 0.004(5) -0.002(5) 0.005(5) C79 0.024(6) 0.053(7) 0.043(7) 0.001(5) -0.007(5) -0.009(6) C80 0.026(6) 0.068(7) 0.028(6) -0.003(6) -0.006(5) -0.006(6) C81 0.023(6) 0.055(7) 0.034(6) 0.002(6) -0.019(5) 0.000(6) C82 0.014(6) 0.043(6) 0.029(6) 0.009(5) -0.016(5) -0.005(5) C1S 0.127(9) 0.183(8) 0.148(7) -0.011(6) 0.006(8) 0.001(8) C2S 0.094(5) 0.146(5) 0.139(5) 0.004(4) -0.008(4) 0.001(5) C3S 0.092(5) 0.141(5) 0.142(5) 0.011(4) -0.009(5) 0.000(5) C4S 0.095(5) 0.134(5) 0.143(5) 0.011(4) -0.010(5) 0.000(5) C5S 0.092(5) 0.133(5) 0.142(5) 0.013(4) -0.011(5) 0.000(5) C6S 0.089(5) 0.134(5) 0.141(5) 0.010(4) -0.012(5) 0.001(5) C7S 0.086(5) 0.139(5) 0.144(5) 0.008(4) -0.014(5) 0.002(5) _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 O2 2.054(7) . ? Mn1 O1 2.069(7) . ? Mn1 C77 2.384(8) . ? Mn1 C76 2.389(9) . ? Mn1 C73 2.408(9) . ? Mn1 C75 2.416(9) . ? Mn1 C74 2.427(9) . ? Mn2 O1 2.043(7) . ? Mn2 O3 2.048(7) . ? Mn2 O4 2.050(7) . ? Mn2 O2 2.078(7) . ? Mn3 O3 2.065(7) . ? Mn3 O4 2.074(7) . ? Mn3 C78 2.403(8) . ? Mn3 C82 2.408(7) . ? Mn3 C79 2.431(8) . ? Mn3 C81 2.439(7) . ? Mn3 C80 2.453(8) . ? Si1 O1 1.656(8) . ? Si1 C7 1.892(7) . ? Si1 C13 1.907(6) . ? Si1 C1 1.916(6) . ? Si2 O2 1.632(7) . ? Si2 C25 1.886(6) . ? Si2 C31 1.905(6) . ? Si2 C19 1.926(7) . ? Si3 O3 1.642(7) . ? Si3 C49 1.884(6) . ? Si3 C43 1.907(6) . ? Si3 C37 1.934(6) . ? Si4 O4 1.650(7) . ? Si4 C55 1.893(6) . ? Si4 C61 1.917(6) . ? Si4 C67 1.921(6) . ? C1 C2 1.3900 . ? C1 C6 1.3900 . ? C2 C3 1.3900 . ? C2 H2 0.9500 . ? C3 C4 1.3900 . ? C3 H3 0.9500 . ? C4 C5 1.3900 . ? C4 H4 0.9500 . ? C5 C6 1.3900 . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.3900 . ? C7 C12 1.3900 . ? C8 C9 1.3900 . ? C8 H8 0.9500 . ? C9 C10 1.3900 . ? C9 H9 0.9500 . ? C10 C11 1.3900 . ? C10 H10 0.9500 . ? C11 C12 1.3900 . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.3900 . ? C13 C18 1.3900 . ? C14 C15 1.3900 . ? C14 H14 0.9500 . ? C15 C16 1.3900 . ? C15 H15 0.9500 . ? C16 C17 1.3900 . ? C16 H16 0.9500 . ? C17 C18 1.3900 . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.3900 . ? C19 C24 1.3900 . ? C20 C21 1.3900 . ? C20 H20 0.9500 . ? C21 C22 1.3900 . ? C21 H21 0.9500 . ? C22 C23 1.3900 . ? C22 H22 0.9500 . ? C23 C24 1.3900 . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C26 1.3900 . ? C25 C30 1.3900 . ? C26 C27 1.3900 . ? C26 H26 0.9500 . ? C27 C28 1.3900 . ? C27 H27 0.9500 . ? C28 C29 1.3900 . ? C28 H28 0.9500 . ? C29 C30 1.3900 . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.3900 . ? C31 C36 1.3900 . ? C32 C33 1.3900 . ? C32 H32 0.9500 . ? C33 C34 1.3900 . ? C33 H33 0.9500 . ? C34 C35 1.3900 . ? C34 H34 0.9500 . ? C35 C36 1.3900 . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.3900 . ? C37 C42 1.3900 . ? C38 C39 1.3900 . ? C38 H38 0.9500 . ? C39 C40 1.3900 . ? C39 H39 0.9500 . ? C40 C41 1.3900 . ? C40 H40 0.9500 . ? C41 C42 1.3900 . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.3900 . ? C43 C48 1.3900 . ? C44 C45 1.3900 . ? C44 H44 0.9500 . ? C45 C46 1.3900 . ? C45 H45 0.9500 . ? C46 C47 1.3900 . ? C46 H46 0.9500 . ? C47 C48 1.3900 . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C50 1.3900 . ? C49 C54 1.3900 . ? C50 C51 1.3900 . ? C50 H50 0.9500 . ? C51 C52 1.3900 . ? C51 H51 0.9500 . ? C52 C53 1.3900 . ? C52 H52 0.9500 . ? C53 C54 1.3900 . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 C56 1.3900 . ? C55 C60 1.3900 . ? C56 C57 1.3900 . ? C56 H56 0.9500 . ? C57 C58 1.3900 . ? C57 H57 0.9500 . ? C58 C59 1.3900 . ? C58 H58 0.9500 . ? C59 C60 1.3900 . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C62 1.3900 . ? C61 C66 1.3900 . ? C62 C63 1.3900 . ? C62 H62 0.9500 . ? C63 C64 1.3900 . ? C63 H63 0.9500 . ? C64 C65 1.3900 . ? C64 H64 0.9500 . ? C65 C66 1.3900 . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C67 C68 1.3900 . ? C67 C72 1.3900 . ? C68 C69 1.3900 . ? C68 H68 0.9500 . ? C69 C70 1.3900 . ? C69 H69 0.9500 . ? C70 C71 1.3900 . ? C70 H70 0.9500 . ? C71 C72 1.3900 . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? C73 C74 1.386(6) . ? C73 C77 1.386(6) . ? C73 H73 0.9500 . ? C74 C75 1.386(6) . ? C74 H74 0.9500 . ? C75 C76 1.386(6) . ? C75 H75 0.9500 . ? C76 C77 1.386(6) . ? C76 H76 0.9500 . ? C77 H77 0.9500 . ? C78 C82 1.389(5) . ? C78 C79 1.389(5) . ? C78 H78 0.9500 . ? C79 C80 1.389(5) . ? C79 H79 0.9500 . ? C80 C81 1.389(5) . ? C80 H80 0.9500 . ? C81 C82 1.389(5) . ? C81 H81 0.9500 . ? C82 H82 0.9500 . ? C1S C2S 1.367(13) . ? C1S H1SA 0.9800 . ? C1S H1SB 0.9800 . ? C1S H1SC 0.9800 . ? C2S C3S 1.3900 . ? C2S C7S 1.3900 . ? C3S C4S 1.3900 . ? C3S H3SA 0.9500 . ? C4S C5S 1.3900 . ? C4S H4SA 0.9500 . ? C5S C6S 1.3900 . ? C5S H5SA 0.9500 . ? C6S C7S 1.3900 . ? C6S H6SA 0.9500 . ? C7S H7SA 0.9500 . ? C8S C9S 1.3900 . ? C8S C13S 1.3900 . ? C8S C14S 1.515(16) . ? C9S C10S 1.3900 . ? C9S H9S 0.9500 . ? C10S C11S 1.3900 . ? C10S H10S 0.9500 . ? C11S C12S 1.3900 . ? C11S H11S 0.9500 . ? C12S C13S 1.3900 . ? C12S H12S 0.9500 . ? C13S H13S 0.9500 . ? C14S H14B 0.9800 . ? C14S H14C 0.9800 . ? C14S H14D 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Mn1 O1 85.9(3) . . ? O2 Mn1 C77 162.9(3) . . ? O1 Mn1 C77 110.2(3) . . ? O2 Mn1 C76 140.5(3) . . ? O1 Mn1 C76 122.6(3) . . ? C77 Mn1 C76 33.77(15) . . ? O2 Mn1 C73 131.2(4) . . ? O1 Mn1 C73 126.5(4) . . ? C77 Mn1 C73 33.63(15) . . ? C76 Mn1 C73 55.8(2) . . ? O2 Mn1 C75 111.4(3) . . ? O1 Mn1 C75 154.7(4) . . ? C77 Mn1 C75 55.7(2) . . ? C76 Mn1 C75 33.53(16) . . ? C73 Mn1 C75 55.4(2) . . ? O2 Mn1 C74 107.3(3) . . ? O1 Mn1 C74 159.5(4) . . ? C77 Mn1 C74 55.6(2) . . ? C76 Mn1 C74 55.5(2) . . ? C73 Mn1 C74 33.32(15) . . ? C75 Mn1 C74 33.27(15) . . ? O1 Mn2 O3 121.9(3) . . ? O1 Mn2 O4 129.4(3) . . ? O3 Mn2 O4 85.9(3) . . ? O1 Mn2 O2 85.9(3) . . ? O3 Mn2 O2 122.3(3) . . ? O4 Mn2 O2 115.8(3) . . ? O3 Mn3 O4 84.8(3) . . ? O3 Mn3 C78 150.8(3) . . ? O4 Mn3 C78 118.4(3) . . ? O3 Mn3 C82 159.2(3) . . ? O4 Mn3 C82 108.4(3) . . ? C78 Mn3 C82 33.56(13) . . ? O3 Mn3 C79 119.1(3) . . ? O4 Mn3 C79 149.8(3) . . ? C78 Mn3 C79 33.38(13) . . ? C82 Mn3 C79 55.3(2) . . ? O3 Mn3 C81 125.9(3) . . ? O4 Mn3 C81 127.5(3) . . ? C78 Mn3 C81 55.3(2) . . ? C82 Mn3 C81 33.29(13) . . ? C79 Mn3 C81 55.0(2) . . ? O3 Mn3 C80 108.3(3) . . ? O4 Mn3 C80 160.4(3) . . ? C78 Mn3 C80 55.1(2) . . ? C82 Mn3 C80 55.1(2) . . ? C79 Mn3 C80 33.04(13) . . ? C81 Mn3 C80 32.99(13) . . ? O1 Si1 C7 111.0(4) . . ? O1 Si1 C13 109.8(4) . . ? C7 Si1 C13 109.2(4) . . ? O1 Si1 C1 109.6(4) . . ? C7 Si1 C1 107.8(4) . . ? C13 Si1 C1 109.4(4) . . ? O2 Si2 C25 112.2(4) . . ? O2 Si2 C31 110.2(4) . . ? C25 Si2 C31 107.7(4) . . ? O2 Si2 C19 111.9(4) . . ? C25 Si2 C19 106.0(4) . . ? C31 Si2 C19 108.6(4) . . ? O3 Si3 C49 110.5(4) . . ? O3 Si3 C43 110.0(4) . . ? C49 Si3 C43 109.7(4) . . ? O3 Si3 C37 111.4(4) . . ? C49 Si3 C37 108.6(4) . . ? C43 Si3 C37 106.6(4) . . ? O4 Si4 C55 109.1(4) . . ? O4 Si4 C61 110.6(4) . . ? C55 Si4 C61 108.7(4) . . ? O4 Si4 C67 112.6(4) . . ? C55 Si4 C67 107.6(4) . . ? C61 Si4 C67 108.2(4) . . ? Si1 O1 Mn2 136.5(4) . . ? Si1 O1 Mn1 129.1(4) . . ? Mn2 O1 Mn1 94.4(3) . . ? Si2 O2 Mn1 131.6(4) . . ? Si2 O2 Mn2 134.1(4) . . ? Mn1 O2 Mn2 93.8(3) . . ? Si3 O3 Mn2 136.6(4) . . ? Si3 O3 Mn3 128.6(4) . . ? Mn2 O3 Mn3 94.7(3) . . ? Si4 O4 Mn2 135.8(4) . . ? Si4 O4 Mn3 129.9(4) . . ? Mn2 O4 Mn3 94.3(3) . . ? C2 C1 C6 120.0 . . ? C2 C1 Si1 119.3(5) . . ? C6 C1 Si1 120.7(5) . . ? C3 C2 C1 120.0 . . ? C3 C2 H2 120.0 . . ? C1 C2 H2 120.0 . . ? C2 C3 C4 120.0 . . ? C2 C3 H3 120.0 . . ? C4 C3 H3 120.0 . . ? C5 C4 C3 120.0 . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C4 C5 C6 120.0 . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 C1 120.0 . . ? C5 C6 H6 120.0 . . ? C1 C6 H6 120.0 . . ? C8 C7 C12 120.0 . . ? C8 C7 Si1 121.3(5) . . ? C12 C7 Si1 118.7(5) . . ? C7 C8 C9 120.0 . . ? C7 C8 H8 120.0 . . ? C9 C8 H8 120.0 . . ? C10 C9 C8 120.0 . . ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? C9 C10 C11 120.0 . . ? C9 C10 H10 120.0 . . ? C11 C10 H10 120.0 . . ? C12 C11 C10 120.0 . . ? C12 C11 H11 120.0 . . ? C10 C11 H11 120.0 . . ? C11 C12 C7 120.0 . . ? C11 C12 H12 120.0 . . ? C7 C12 H12 120.0 . . ? C14 C13 C18 120.0 . . ? C14 C13 Si1 118.8(5) . . ? C18 C13 Si1 121.1(5) . . ? C13 C14 C15 120.0 . . ? C13 C14 H14 120.0 . . ? C15 C14 H14 120.0 . . ? C16 C15 C14 120.0 . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C15 C16 C17 120.0 . . ? C15 C16 H16 120.0 . . ? C17 C16 H16 120.0 . . ? C18 C17 C16 120.0 . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C17 C18 C13 120.0 . . ? C17 C18 H18 120.0 . . ? C13 C18 H18 120.0 . . ? C20 C19 C24 120.0 . . ? C20 C19 Si2 118.5(5) . . ? C24 C19 Si2 121.5(5) . . ? C21 C20 C19 120.0 . . ? C21 C20 H20 120.0 . . ? C19 C20 H20 120.0 . . ? C20 C21 C22 120.0 . . ? C20 C21 H21 120.0 . . ? C22 C21 H21 120.0 . . ? C23 C22 C21 120.0 . . ? C23 C22 H22 120.0 . . ? C21 C22 H22 120.0 . . ? C24 C23 C22 120.0 . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C23 C24 C19 120.0 . . ? C23 C24 H24 120.0 . . ? C19 C24 H24 120.0 . . ? C26 C25 C30 120.0 . . ? C26 C25 Si2 119.2(5) . . ? C30 C25 Si2 120.2(5) . . ? C25 C26 C27 120.0 . . ? C25 C26 H26 120.0 . . ? C27 C26 H26 120.0 . . ? C28 C27 C26 120.0 . . ? C28 C27 H27 120.0 . . ? C26 C27 H27 120.0 . . ? C27 C28 C29 120.0 . . ? C27 C28 H28 120.0 . . ? C29 C28 H28 120.0 . . ? C28 C29 C30 120.0 . . ? C28 C29 H29 120.0 . . ? C30 C29 H29 120.0 . . ? C29 C30 C25 120.0 . . ? C29 C30 H30 120.0 . . ? C25 C30 H30 120.0 . . ? C32 C31 C36 120.0 . . ? C32 C31 Si2 122.3(5) . . ? C36 C31 Si2 117.7(5) . . ? C33 C32 C31 120.0 . . ? C33 C32 H32 120.0 . . ? C31 C32 H32 120.0 . . ? C32 C33 C34 120.0 . . ? C32 C33 H33 120.0 . . ? C34 C33 H33 120.0 . . ? C33 C34 C35 120.0 . . ? C33 C34 H34 120.0 . . ? C35 C34 H34 120.0 . . ? C36 C35 C34 120.0 . . ? C36 C35 H35 120.0 . . ? C34 C35 H35 120.0 . . ? C35 C36 C31 120.0 . . ? C35 C36 H36 120.0 . . ? C31 C36 H36 120.0 . . ? C38 C37 C42 120.0 . . ? C38 C37 Si3 119.1(5) . . ? C42 C37 Si3 120.5(5) . . ? C37 C38 C39 120.0 . . ? C37 C38 H38 120.0 . . ? C39 C38 H38 120.0 . . ? C38 C39 C40 120.0 . . ? C38 C39 H39 120.0 . . ? C40 C39 H39 120.0 . . ? C41 C40 C39 120.0 . . ? C41 C40 H40 120.0 . . ? C39 C40 H40 120.0 . . ? C40 C41 C42 120.0 . . ? C40 C41 H41 120.0 . . ? C42 C41 H41 120.0 . . ? C41 C42 C37 120.0 . . ? C41 C42 H42 120.0 . . ? C37 C42 H42 120.0 . . ? C44 C43 C48 120.0 . . ? C44 C43 Si3 120.1(5) . . ? C48 C43 Si3 119.9(5) . . ? C45 C44 C43 120.0 . . ? C45 C44 H44 120.0 . . ? C43 C44 H44 120.0 . . ? C44 C45 C46 120.0 . . ? C44 C45 H45 120.0 . . ? C46 C45 H45 120.0 . . ? C47 C46 C45 120.0 . . ? C47 C46 H46 120.0 . . ? C45 C46 H46 120.0 . . ? C46 C47 C48 120.0 . . ? C46 C47 H47 120.0 . . ? C48 C47 H47 120.0 . . ? C47 C48 C43 120.0 . . ? C47 C48 H48 120.0 . . ? C43 C48 H48 120.0 . . ? C50 C49 C54 120.0 . . ? C50 C49 Si3 121.7(5) . . ? C54 C49 Si3 118.3(5) . . ? C49 C50 C51 120.0 . . ? C49 C50 H50 120.0 . . ? C51 C50 H50 120.0 . . ? C50 C51 C52 120.0 . . ? C50 C51 H51 120.0 . . ? C52 C51 H51 120.0 . . ? C53 C52 C51 120.0 . . ? C53 C52 H52 120.0 . . ? C51 C52 H52 120.0 . . ? C52 C53 C54 120.0 . . ? C52 C53 H53 120.0 . . ? C54 C53 H53 120.0 . . ? C53 C54 C49 120.0 . . ? C53 C54 H54 120.0 . . ? C49 C54 H54 120.0 . . ? C56 C55 C60 120.0 . . ? C56 C55 Si4 117.6(5) . . ? C60 C55 Si4 122.1(5) . . ? C57 C56 C55 120.0 . . ? C57 C56 H56 120.0 . . ? C55 C56 H56 120.0 . . ? C58 C57 C56 120.0 . . ? C58 C57 H57 120.0 . . ? C56 C57 H57 120.0 . . ? C57 C58 C59 120.0 . . ? C57 C58 H58 120.0 . . ? C59 C58 H58 120.0 . . ? C60 C59 C58 120.0 . . ? C60 C59 H59 120.0 . . ? C58 C59 H59 120.0 . . ? C59 C60 C55 120.0 . . ? C59 C60 H60 120.0 . . ? C55 C60 H60 120.0 . . ? C62 C61 C66 120.0 . . ? C62 C61 Si4 118.5(5) . . ? C66 C61 Si4 121.5(5) . . ? C61 C62 C63 120.0 . . ? C61 C62 H62 120.0 . . ? C63 C62 H62 120.0 . . ? C62 C63 C64 120.0 . . ? C62 C63 H63 120.0 . . ? C64 C63 H63 120.0 . . ? C65 C64 C63 120.0 . . ? C65 C64 H64 120.0 . . ? C63 C64 H64 120.0 . . ? C64 C65 C66 120.0 . . ? C64 C65 H65 120.0 . . ? C66 C65 H65 120.0 . . ? C65 C66 C61 120.0 . . ? C65 C66 H66 120.0 . . ? C61 C66 H66 120.0 . . ? C68 C67 C72 120.0 . . ? C68 C67 Si4 119.3(5) . . ? C72 C67 Si4 120.5(5) . . ? C69 C68 C67 120.0 . . ? C69 C68 H68 120.0 . . ? C67 C68 H68 120.0 . . ? C68 C69 C70 120.0 . . ? C68 C69 H69 120.0 . . ? C70 C69 H69 120.0 . . ? C69 C70 C71 120.0 . . ? C69 C70 H70 120.0 . . ? C71 C70 H70 120.0 . . ? C70 C71 C72 120.0 . . ? C70 C71 H71 120.0 . . ? C72 C71 H71 120.0 . . ? C71 C72 C67 120.0 . . ? C71 C72 H72 120.0 . . ? C67 C72 H72 120.0 . . ? C74 C73 C77 108.0 . . ? C74 C73 Mn1 74.1(4) . . ? C77 C73 Mn1 72.3(3) . . ? C74 C73 H73 126.0 . . ? C77 C73 H73 126.0 . . ? Mn1 C73 H73 119.5 . . ? C73 C74 C75 108.0 . . ? C73 C74 Mn1 72.6(4) . . ? C75 C74 Mn1 72.9(4) . . ? C73 C74 H74 126.0 . . ? C75 C74 H74 126.0 . . ? Mn1 C74 H74 120.3 . . ? C76 C75 C74 108.0 . . ? C76 C75 Mn1 72.2(3) . . ? C74 C75 Mn1 73.8(4) . . ? C76 C75 H75 126.0 . . ? C74 C75 H75 126.0 . . ? Mn1 C75 H75 119.8 . . ? C75 C76 C77 108.0 . . ? C75 C76 Mn1 74.3(3) . . ? C77 C76 Mn1 72.9(4) . . ? C75 C76 H76 126.0 . . ? C77 C76 H76 126.0 . . ? Mn1 C76 H76 118.7 . . ? C73 C77 C76 108.0 . . ? C73 C77 Mn1 74.1(3) . . ? C76 C77 Mn1 73.3(4) . . ? C73 C77 H77 126.0 . . ? C76 C77 H77 126.0 . . ? Mn1 C77 H77 118.5 . . ? C82 C78 C79 108.0 . . ? C82 C78 Mn3 73.4(3) . . ? C79 C78 Mn3 74.4(3) . . ? C82 C78 H78 126.0 . . ? C79 C78 H78 126.0 . . ? Mn3 C78 H78 118.1 . . ? C78 C79 C80 108.0 . . ? C78 C79 Mn3 72.2(3) . . ? C80 C79 Mn3 74.3(3) . . ? C78 C79 H79 126.0 . . ? C80 C79 H79 126.0 . . ? Mn3 C79 H79 119.3 . . ? C81 C80 C79 108.0 . . ? C81 C80 Mn3 72.9(3) . . ? C79 C80 Mn3 72.6(3) . . ? C81 C80 H80 126.0 . . ? C79 C80 H80 126.0 . . ? Mn3 C80 H80 120.2 . . ? C80 C81 C82 108.0 . . ? C80 C81 Mn3 74.1(3) . . ? C82 C81 Mn3 72.1(3) . . ? C80 C81 H81 126.0 . . ? C82 C81 H81 126.0 . . ? Mn3 C81 H81 119.6 . . ? C78 C82 C81 108.0 . . ? C78 C82 Mn3 73.0(3) . . ? C81 C82 Mn3 74.6(3) . . ? C78 C82 H82 126.0 . . ? C81 C82 H82 126.0 . . ? Mn3 C82 H82 118.3 . . ? C2S C1S H1SA 109.5 . . ? C2S C1S H1SB 109.5 . . ? H1SA C1S H1SB 109.5 . . ? C2S C1S H1SC 109.5 . . ? H1SA C1S H1SC 109.5 . . ? H1SB C1S H1SC 109.5 . . ? C1S C2S C3S 121.9(15) . . ? C1S C2S C7S 118.1(15) . . ? C3S C2S C7S 120.0 . . ? C2S C3S C4S 120.0 . . ? C2S C3S H3SA 120.0 . . ? C4S C3S H3SA 120.0 . . ? C5S C4S C3S 120.0 . . ? C5S C4S H4SA 120.0 . . ? C3S C4S H4SA 120.0 . . ? C6S C5S C4S 120.0 . . ? C6S C5S H5SA 120.0 . . ? C4S C5S H5SA 120.0 . . ? C7S C6S C5S 120.0 . . ? C7S C6S H6SA 120.0 . . ? C5S C6S H6SA 120.0 . . ? C6S C7S C2S 120.0 . . ? C6S C7S H7SA 120.0 . . ? C2S C7S H7SA 120.0 . . ? C9S C8S C13S 120.0 . . ? C9S C8S C14S 117(2) . . ? C13S C8S C14S 122(2) . . ? C10S C9S C8S 120.0 . . ? C10S C9S H9S 120.0 . . ? C8S C9S H9S 120.0 . . ? C11S C10S C9S 120.0 . . ? C11S C10S H10S 120.0 . . ? C9S C10S H10S 120.0 . . ? C10S C11S C12S 120.0 . . ? C10S C11S H11S 120.0 . . ? C12S C11S H11S 120.0 . . ? C11S C12S C13S 120.0 . . ? C11S C12S H12S 120.0 . . ? C13S C12S H12S 120.0 . . ? C12S C13S C8S 120.0 . . ? C12S C13S H13S 120.0 . . ? C8S C13S H13S 120.0 . . ? C8S C14S H14B 109.5 . . ? C8S C14S H14C 109.5 . . ? H14B C14S H14C 109.5 . . ? C8S C14S H14D 109.5 . . ? H14B C14S H14D 109.5 . . ? H14C C14S H14D 109.5 . . ? 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 C7 Si1 O1 Mn2 -133.1(6) . . . . ? C13 Si1 O1 Mn2 -12.3(7) . . . . ? C1 Si1 O1 Mn2 107.9(6) . . . . ? C7 Si1 O1 Mn1 44.8(6) . . . . ? C13 Si1 O1 Mn1 165.6(5) . . . . ? C1 Si1 O1 Mn1 -74.2(6) . . . . ? C25 Si2 O2 Mn1 157.0(5) . . . . ? C31 Si2 O2 Mn1 37.0(7) . . . . ? C19 Si2 O2 Mn1 -84.0(6) . . . . ? C25 Si2 O2 Mn2 -12.3(7) . . . . ? C31 Si2 O2 Mn2 -132.3(5) . . . . ? C19 Si2 O2 Mn2 106.8(6) . . . . ? C49 Si3 O3 Mn2 -140.3(5) . . . . ? C43 Si3 O3 Mn2 98.5(6) . . . . ? C37 Si3 O3 Mn2 -19.5(7) . . . . ? C49 Si3 O3 Mn3 33.2(6) . . . . ? C43 Si3 O3 Mn3 -88.0(5) . . . . ? C37 Si3 O3 Mn3 154.0(4) . . . . ? C55 Si4 O4 Mn2 -127.6(6) . . . . ? C61 Si4 O4 Mn2 112.9(6) . . . . ? C67 Si4 O4 Mn2 -8.2(8) . . . . ? C55 Si4 O4 Mn3 51.9(6) . . . . ? C61 Si4 O4 Mn3 -67.6(6) . . . . ? C67 Si4 O4 Mn3 171.2(5) . . . . ? C6 C1 C2 C3 0.0 . . . . ? Si1 C1 C2 C3 177.8(6) . . . . ? C1 C2 C3 C4 0.0 . . . . ? C2 C3 C4 C5 0.0 . . . . ? C3 C4 C5 C6 0.0 . . . . ? C4 C5 C6 C1 0.0 . . . . ? C2 C1 C6 C5 0.0 . . . . ? Si1 C1 C6 C5 -177.8(6) . . . . ? O1 Si1 C7 C8 -137.3(5) . . . . ? C13 Si1 C7 C8 101.5(5) . . . . ? C1 Si1 C7 C8 -17.2(6) . . . . ? O1 Si1 C7 C12 44.3(6) . . . . ? C13 Si1 C7 C12 -76.9(5) . . . . ? C1 Si1 C7 C12 164.4(5) . . . . ? C12 C7 C8 C9 0.0 . . . . ? Si1 C7 C8 C9 -178.4(6) . . . . ? C7 C8 C9 C10 0.0 . . . . ? C8 C9 C10 C11 0.0 . . . . ? C9 C10 C11 C12 0.0 . . . . ? C10 C11 C12 C7 0.0 . . . . ? C8 C7 C12 C11 0.0 . . . . ? Si1 C7 C12 C11 178.4(6) . . . . ? C18 C13 C14 C15 0.0 . . . . ? Si1 C13 C14 C15 -175.3(5) . . . . ? C13 C14 C15 C16 0.0 . . . . ? C14 C15 C16 C17 0.0 . . . . ? C15 C16 C17 C18 0.0 . . . . ? C16 C17 C18 C13 0.0 . . . . ? C14 C13 C18 C17 0.0 . . . . ? Si1 C13 C18 C17 175.2(5) . . . . ? C24 C19 C20 C21 0.0 . . . . ? Si2 C19 C20 C21 -178.9(5) . . . . ? C19 C20 C21 C22 0.0 . . . . ? C20 C21 C22 C23 0.0 . . . . ? C21 C22 C23 C24 0.0 . . . . ? C22 C23 C24 C19 0.0 . . . . ? C20 C19 C24 C23 0.0 . . . . ? Si2 C19 C24 C23 178.8(6) . . . . ? O2 Si2 C25 C26 -127.6(4) . . . . ? C31 Si2 C25 C26 -6.1(5) . . . . ? C19 Si2 C25 C26 110.0(4) . . . . ? O2 Si2 C25 C30 61.8(5) . . . . ? C31 Si2 C25 C30 -176.8(4) . . . . ? C19 Si2 C25 C30 -60.7(5) . . . . ? C30 C25 C26 C27 0.0 . . . . ? Si2 C25 C26 C27 -170.7(5) . . . . ? C25 C26 C27 C28 0.0 . . . . ? C26 C27 C28 C29 0.0 . . . . ? C27 C28 C29 C30 0.0 . . . . ? C28 C29 C30 C25 0.0 . . . . ? C26 C25 C30 C29 0.0 . . . . ? Si2 C25 C30 C29 170.6(5) . . . . ? C36 C31 C32 C33 0.0 . . . . ? Si2 C31 C32 C33 -177.2(6) . . . . ? C31 C32 C33 C34 0.0 . . . . ? C32 C33 C34 C35 0.0 . . . . ? C33 C34 C35 C36 0.0 . . . . ? C34 C35 C36 C31 0.0 . . . . ? C32 C31 C36 C35 0.0 . . . . ? Si2 C31 C36 C35 177.3(6) . . . . ? C42 C37 C38 C39 0.0 . . . . ? Si3 C37 C38 C39 172.6(5) . . . . ? C37 C38 C39 C40 0.0 . . . . ? C38 C39 C40 C41 0.0 . . . . ? C39 C40 C41 C42 0.0 . . . . ? C40 C41 C42 C37 0.0 . . . . ? C38 C37 C42 C41 0.0 . . . . ? Si3 C37 C42 C41 -172.5(5) . . . . ? C48 C43 C44 C45 0.0 . . . . ? Si3 C43 C44 C45 179.0(5) . . . . ? C43 C44 C45 C46 0.0 . . . . ? C44 C45 C46 C47 0.0 . . . . ? C45 C46 C47 C48 0.0 . . . . ? C46 C47 C48 C43 0.0 . . . . ? C44 C43 C48 C47 0.0 . . . . ? Si3 C43 C48 C47 -179.0(5) . . . . ? O3 Si3 C49 C50 -121.3(5) . . . . ? C43 Si3 C49 C50 0.0(5) . . . . ? C37 Si3 C49 C50 116.2(4) . . . . ? O3 Si3 C49 C54 59.5(5) . . . . ? C43 Si3 C49 C54 -179.1(4) . . . . ? C37 Si3 C49 C54 -62.9(5) . . . . ? C54 C49 C50 C51 0.0 . . . . ? Si3 C49 C50 C51 -179.1(5) . . . . ? C49 C50 C51 C52 0.0 . . . . ? C50 C51 C52 C53 0.0 . . . . ? C51 C52 C53 C54 0.0 . . . . ? C52 C53 C54 C49 0.0 . . . . ? C50 C49 C54 C53 0.0 . . . . ? Si3 C49 C54 C53 179.1(5) . . . . ? O4 Si4 C55 C56 29.2(5) . . . . ? C61 Si4 C55 C56 149.8(4) . . . . ? C67 Si4 C55 C56 -93.2(5) . . . . ? O4 Si4 C55 C60 -144.7(4) . . . . ? C61 Si4 C55 C60 -24.1(5) . . . . ? C67 Si4 C55 C60 92.9(5) . . . . ? C60 C55 C56 C57 0.0 . . . . ? Si4 C55 C56 C57 -174.0(5) . . . . ? C55 C56 C57 C58 0.0 . . . . ? C56 C57 C58 C59 0.0 . . . . ? C57 C58 C59 C60 0.0 . . . . ? C58 C59 C60 C55 0.0 . . . . ? C56 C55 C60 C59 0.0 . . . . ? Si4 C55 C60 C59 173.8(6) . . . . ? C66 C61 C62 C63 0.0 . . . . ? Si4 C61 C62 C63 179.2(5) . . . . ? C61 C62 C63 C64 0.0 . . . . ? C62 C63 C64 C65 0.0 . . . . ? C63 C64 C65 C66 0.0 . . . . ? C64 C65 C66 C61 0.0 . . . . ? C62 C61 C66 C65 0.0 . . . . ? Si4 C61 C66 C65 -179.2(6) . . . . ? C72 C67 C68 C69 0.0 . . . . ? Si4 C67 C68 C69 -174.5(6) . . . . ? C67 C68 C69 C70 0.0 . . . . ? C68 C69 C70 C71 0.0 . . . . ? C69 C70 C71 C72 0.0 . . . . ? C70 C71 C72 C67 0.0 . . . . ? C68 C67 C72 C71 0.0 . . . . ? Si4 C67 C72 C71 174.5(6) . . . . ? C77 C73 C74 C75 0.0 . . . . ? Mn1 C73 C74 C75 -64.8(4) . . . . ? C77 C73 C74 Mn1 64.8(4) . . . . ? C73 C74 C75 C76 0.0 . . . . ? Mn1 C74 C75 C76 -64.6(3) . . . . ? C73 C74 C75 Mn1 64.6(3) . . . . ? C74 C75 C76 C77 0.0 . . . . ? Mn1 C75 C76 C77 -65.7(4) . . . . ? C74 C75 C76 Mn1 65.7(4) . . . . ? C74 C73 C77 C76 0.0 . . . . ? Mn1 C73 C77 C76 66.0(4) . . . . ? C74 C73 C77 Mn1 -66.0(4) . . . . ? C75 C76 C77 C73 0.0 . . . . ? Mn1 C76 C77 C73 -66.6(3) . . . . ? C75 C76 C77 Mn1 66.6(3) . . . . ? C82 C78 C79 C80 0.0 . . . . ? Mn3 C78 C79 C80 66.3(3) . . . . ? C82 C78 C79 Mn3 -66.3(3) . . . . ? C78 C79 C80 C81 0.0 . . . . ? Mn3 C79 C80 C81 64.9(3) . . . . ? C78 C79 C80 Mn3 -64.9(3) . . . . ? C79 C80 C81 C82 0.0 . . . . ? Mn3 C80 C81 C82 64.6(3) . . . . ? C79 C80 C81 Mn3 -64.6(3) . . . . ? C79 C78 C82 C81 0.0 . . . . ? Mn3 C78 C82 C81 -66.9(3) . . . . ? C79 C78 C82 Mn3 66.9(3) . . . . ? C80 C81 C82 C78 0.0 . . . . ? Mn3 C81 C82 C78 65.9(3) . . . . ? C80 C81 C82 Mn3 -65.9(3) . . . . ? C1S C2S C3S C4S -179.6(13) . . . . ? C7S C2S C3S C4S 0.0 . . . . ? C2S C3S C4S C5S 0.0 . . . . ? C3S C4S C5S C6S 0.0 . . . . ? C4S C5S C6S C7S 0.0 . . . . ? C5S C6S C7S C2S 0.0 . . . . ? C1S C2S C7S C6S 179.6(13) . . . . ? C3S C2S C7S C6S 0.0 . . . . ? C13S C8S C9S C10S 0.0 . . . . ? C14S C8S C9S C10S 170(3) . . . . ? C8S C9S C10S C11S 0.0 . . . . ? C9S C10S C11S C12S 0.0 . . . . ? C10S C11S C12S C13S 0.0 . . . . ? C11S C12S C13S C8S 0.0 . . . . ? C9S C8S C13S C12S 0.0 . . . . ? C14S C8S C13S C12S -170(3) . . . . ? _refine_diff_density_max 0.785 _refine_diff_density_min -0.477 _refine_diff_density_rms 0.091 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 23.26 _diffrn_measured_fraction_theta_full 0.997 # start Validation Reply Form _vrf_RINTA01_I ; PROBLEM: The value of Rint is greater than 0.25 RESPONSE: The crystal diffracted extremely weakly, even though long counting times of 40 seconds per frame were used ; _vrf_PLAT020_I ; PROBLEM: The value of Rint is greater than 0.12 ......... 0.305 RESPONSE: The crystal diffracted extremely weakly, even though long counting times of 40 seconds per frame were used ; _vrf_PLAT026_I ; PROBLEM: Ratio Observed / Unique Reflections too Low .... 24 Perc. RESPONSE: The crystal diffracted extremely weakly, even though long counting times of 40 seconds per frame were used ; # end Validation Reply Form data_RALRMnS _database_code_depnum_ccdc_archive 'CCDC 884130' #TrackingRef 'MnS_fin.cif' #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C93 H81 Mn4 S4 Si4, 3(C7 H8), C5 H12' _chemical_formula_structural ? _chemical_formula_sum 'C119 H117 Mn4 S4 Si4' _chemical_formula_iupac ? _chemical_formula_weight 1935.38 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 ' 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' Mn Mn -0.5299 2.8052 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.2541 0.3302 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Trigonal _symmetry_space_group_name_Hall '-P 3' _symmetry_space_group_name_H-M 'P -3' _symmetry_Int_Tables_number 147 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,-z 5 y,-x+y,-z 6 x-y,x,-z _cell_length_a 20.0897(2) _cell_length_b 20.0897(2) _cell_length_c 14.0486(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 4910.33(14) _cell_formula_units_Z 2 _cell_measurement_temperature 123(1) _cell_measurement_reflns_used 14269 _cell_measurement_theta_min 3.1431 _cell_measurement_theta_max 74.0435 _cell_special_details ; ; _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.24 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.309 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 2018 _exptl_absorpt_coefficient_mu 5.722 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_T_min 0.29618 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ; _diffrn_ambient_temperature 123(1) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_source 'SuperNova (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'SuperNova,Single source at offset,Atlas' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.3546 # number of measured reflections (redundant set) _diffrn_reflns_number 24724 _diffrn_reflns_av_R_equivalents 0.0351 _diffrn_reflns_av_sigmaI/netI 0.0267 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.15 _diffrn_reflns_theta_max 74.20 _diffrn_reflns_theta_full 74.20 _diffrn_measured_fraction_theta_max 0.973 _diffrn_measured_fraction_theta_full 0.972 _diffrn_reflns_reduction_process ; ; # number of unique reflections _reflns_number_total 6497 # number of observed reflections (> n sig(I)) _reflns_number_gt 6197 _reflns_threshold_expression >2\s(i) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) (compiled Jul 11 2012,15:38:31) ; _computing_structure_solution 'SUPERFLIP (Palatinus, Chapuis, 2007)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SXGRAPH (Farrugia, 1999)' _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2^ for ALL reflections except those 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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+2.9338P] 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_abs_structure_details ? _refine_ls_abs_structure_Flack . _refine_ls_number_reflns 6497 _refine_ls_number_parameters 408 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0423 _refine_ls_R_factor_gt 0.0409 _refine_ls_wR_factor_ref 0.1106 _refine_ls_wR_factor_gt 0.1094 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.796 _refine_diff_density_min -0.558 _refine_diff_density_rms 0.063 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn Uani 0.56441(2) 0.34728(2) 1.09874(2) 1.000 0.0201(1) d . . . Mn2 Mn Uani 0.66667 0.33333 1.31871(4) 1.000 0.0258(1) d S . . S1 S Uani 0.66667 0.33333 1.00308(5) 1.000 0.0176(1) d S . . S2 S Uani 0.55852(3) 0.23772(3) 1.20660(3) 1.000 0.0197(1) d . . . Si1 Si Uani 0.66667 0.33333 0.85004(6) 1.000 0.0187(2) d S . . Si2 Si Uani 0.44838(3) 0.14639(3) 1.25473(4) 1.000 0.0232(2) d . . . C1 C Uani 0.74065(12) 0.31134(11) 0.80329(14) 1.000 0.0228(5) d . . . C2 C Uani 0.73362(12) 0.28404(12) 0.71004(14) 1.000 0.0254(6) d . . . C3 C Uani 0.79050(14) 0.27362(13) 0.66900(15) 1.000 0.0310(7) d . . . C4 C Uani 0.85575(15) 0.29067(17) 0.71955(18) 1.000 0.0401(8) d . . . C5 C Uani 0.86410(16) 0.31719(18) 0.81229(19) 1.000 0.0437(9) d . . . C6 C Uani 0.80656(13) 0.32664(14) 0.85401(15) 1.000 0.0312(7) d . . . C7 C Uani 0.6039(2) 0.2731(2) 1.4679(2) 1.000 0.0635(13) d . . . C8 C Uani 0.6081(2) 0.3361(2) 1.4682(2) 1.000 0.0640(13) d . . . C9 C Uani 0.41154(11) 0.17903(13) 1.35704(14) 1.000 0.0266(6) d . . . C10 C Uani 0.42788(14) 0.25407(14) 1.37040(17) 1.000 0.0370(7) d . . . C11 C Uani 0.39447(19) 0.27272(18) 1.4447(2) 1.000 0.0513(9) d . . . C12 C Uani 0.34236(16) 0.21666(18) 1.50484(18) 1.000 0.0448(9) d . . . C13 C Uani 0.32482(13) 0.14247(16) 1.49293(16) 1.000 0.0383(7) d . . . C14 C Uani 0.35943(13) 0.12343(14) 1.42035(16) 1.000 0.0332(7) d . . . C15 C Uani 0.37482(12) 0.11372(12) 1.15756(15) 1.000 0.0268(6) d . . . C16 C Uani 0.31289(14) 0.12628(14) 1.16425(17) 1.000 0.0339(7) d . . . C17 C Uani 0.25523(16) 0.09821(16) 1.0957(2) 1.000 0.0439(8) d . . . C18 C Uani 0.25830(18) 0.05598(16) 1.01987(19) 1.000 0.0460(9) d . . . C19 C Uani 0.31895(17) 0.04214(14) 1.01243(17) 1.000 0.0414(8) d . . . C20 C Uani 0.37695(14) 0.07129(13) 1.07954(16) 1.000 0.0328(7) d . . . C21 C Uani 0.45540(12) 0.06137(12) 1.29428(15) 1.000 0.0272(6) d . . . C22 C Uani 0.51581(18) 0.06615(16) 1.3446(3) 1.000 0.0580(10) d . . . C23 C Uani 0.5135(2) 0.0005(2) 1.3802(4) 1.000 0.0935(19) d . . . C24 C Uani 0.45250(19) -0.07112(16) 1.3627(3) 1.000 0.0547(10) d . . . C25 C Uani 0.3928(2) -0.07664(16) 1.3116(2) 1.000 0.0608(10) d . . . C26 C Uani 0.39408(19) -0.01174(16) 1.2769(3) 1.000 0.0616(10) d . . . C27 C Uani 0.43895(13) 0.28662(13) 1.02850(16) 1.000 0.0308(7) d . . . C28 C Uani 0.43526(13) 0.32050(14) 1.11503(17) 1.000 0.0323(7) d . . . C29 C Uani 0.48029(13) 0.40142(14) 1.10490(18) 1.000 0.0341(7) d . . . C30 C Uani 0.51168(13) 0.41684(13) 1.01316(17) 1.000 0.0325(7) d . . . C31 C Uani 0.48601(13) 0.34619(14) 0.96615(16) 1.000 0.0306(7) d . . . C32 C Uani 0.1176(3) 0.2305(4) 0.2544(3) 0.740 0.0367(14) d P A 1 C33 C Uani 0.1902(3) 0.2374(3) 0.2550(3) 0.740 0.0335(11) d P A 1 C34 C Uani 0.20501(19) 0.19245(18) 0.3160(2) 0.740 0.0300(9) d P A 1 C35 C Uani 0.1484(2) 0.13944(18) 0.3764(2) 0.740 0.0338(10) d P A 1 C36 C Uani 0.0742(3) 0.1316(3) 0.3738(3) 0.740 0.0384(12) d P A 1 C37 C Uani 0.06099(18) 0.1779(2) 0.3134(3) 0.740 0.0375(10) d P A 1 C38 C Uani 0.1006(3) 0.2821(4) 0.1925(4) 0.740 0.0587(19) d P A 1 C32A C Uiso 0.1096(10) 0.2436(9) 0.2419(12) 0.260 0.028(4) d P B 2 C33A C Uiso 0.1664(9) 0.2250(8) 0.2537(11) 0.260 0.033(4) d P B 2 C34A C Uiso 0.1593(9) 0.1671(8) 0.3225(11) 0.260 0.056(3) d P B 2 C35A C Uiso 0.0962(8) 0.1359(8) 0.3758(10) 0.260 0.027(3) d P B 2 C36A C Uiso 0.0375(8) 0.1555(7) 0.3640(11) 0.260 0.051(3) d P B 2 C37A C Uiso 0.0436(7) 0.2079(7) 0.2982(9) 0.260 0.050(3) d P B 2 C38A C Uiso 0.1208(9) 0.3055(8) 0.1742(12) 0.260 0.046(4) d P B 2 H1 H Uiso 0.81210 0.34340 0.91670 1.000 0.0370 c R . . H2 H Uiso 0.90810 0.32870 0.84660 1.000 0.0520 c R . . H3 H Uiso 0.89420 0.28440 0.69150 1.000 0.0480 c R . . H4 H Uiso 0.78450 0.25500 0.60710 1.000 0.0370 c R . . H5 H Uiso 0.68990 0.27270 0.67490 1.000 0.0310 c R . . H6 H Uiso 0.56290 0.33820 1.46900 1.000 0.0770 d R . . H7 H Uiso 0.55660 0.22790 1.46720 1.000 0.0760 d R . . H8 H Uiso 0.34770 0.07260 1.41370 1.000 0.0400 c R . . H9 H Uiso 0.28970 0.10440 1.53330 1.000 0.0460 c R . . H10 H Uiso 0.31930 0.22950 1.55330 1.000 0.0540 c R . . H11 H Uiso 0.40740 0.32360 1.45400 1.000 0.0620 c R . . H12 H Uiso 0.46160 0.29240 1.32920 1.000 0.0440 c R . . H13 H Uiso 0.41810 0.06260 1.07290 1.000 0.0390 c R . . H14 H Uiso 0.32070 0.01310 0.96200 1.000 0.0500 c R . . H15 H Uiso 0.21970 0.03700 0.97400 1.000 0.0550 c R . . H16 H Uiso 0.21460 0.10780 1.10090 1.000 0.0530 c R . . H17 H Uiso 0.31000 0.15400 1.21560 1.000 0.0410 c R . . H18 H Uiso 0.35280 -0.01710 1.24090 1.000 0.0740 c R . . H19 H Uiso 0.35040 -0.12480 1.29970 1.000 0.0730 c R . . H20 H Uiso 0.45200 -0.11490 1.38540 1.000 0.0650 c R . . H21 H Uiso 0.55440 0.00530 1.41660 1.000 0.1120 c R . . H22 H Uiso 0.55900 0.11400 1.35520 1.000 0.0690 c R . . H23 H Uiso 0.49820 0.34010 0.90410 1.000 0.0370 d R . . H24 H Uiso 0.54400 0.46530 0.98770 1.000 0.0390 d R . . H25 H Uiso 0.48750 0.43770 1.15100 1.000 0.0410 d R . . H26 H Uiso 0.40800 0.29420 1.16910 1.000 0.0390 d R . . H27 H Uiso 0.41470 0.23430 1.01530 1.000 0.0370 d R . . H28 H Uiso 0.01270 0.17350 0.31260 0.740 0.0450 c RP A 1 H29 H Uiso 0.03490 0.09560 0.41220 0.740 0.0460 c RP A 1 H30 H Uiso 0.15910 0.10970 0.41770 0.740 0.0410 c RP A 1 H31 H Uiso 0.25370 0.19770 0.31670 0.740 0.0360 c RP A 1 H32 H Uiso 0.22850 0.27210 0.21450 0.740 0.0400 c RP A 1 H33 H Uiso 0.04600 0.26100 0.18800 0.740 0.0880 c RP A 1 H34 H Uiso 0.12140 0.28560 0.13010 0.740 0.0880 c RP A 1 H35 H Uiso 0.12350 0.33250 0.22030 0.740 0.0880 c RP A 1 H28A H Uiso 0.00470 0.21970 0.29090 0.260 0.0600 c RP B 2 H29A H Uiso -0.00610 0.13190 0.40230 0.260 0.0620 c RP B 2 H30A H Uiso 0.09010 0.10020 0.42210 0.260 0.0330 c RP B 2 H31A H Uiso 0.19670 0.15310 0.32850 0.260 0.0680 c RP B 2 H32A H Uiso 0.21060 0.24990 0.21670 0.260 0.0390 c RP B 2 H38A H Uiso 0.07680 0.31230 0.17630 0.260 0.0690 c RP B 2 H38B H Uiso 0.12700 0.29140 0.11090 0.260 0.0690 c RP B 2 H38C H Uiso 0.16590 0.35270 0.19190 0.260 0.0690 c RP B 2 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 0.0243(2) 0.0273(2) 0.0118(2) -0.0017(1) -0.0028(1) 0.0150(1) Mn2 0.0366(2) 0.0366(2) 0.0043(3) 0.0000 0.0000 0.0183(1) S1 0.0245(2) 0.0245(2) 0.0039(3) 0.0000 0.0000 0.0123(1) S2 0.0238(2) 0.0226(2) 0.0108(2) 0.0019(2) 0.0048(2) 0.0103(2) Si1 0.0262(3) 0.0262(3) 0.0037(4) 0.0000 0.0000 0.0131(1) Si2 0.0253(3) 0.0262(3) 0.0140(3) 0.0026(2) 0.0062(2) 0.0099(2) C1 0.0291(10) 0.0263(9) 0.0118(9) 0.0021(7) 0.0029(7) 0.0130(8) C2 0.0333(10) 0.0281(10) 0.0130(10) -0.0009(7) 0.0005(8) 0.0140(9) C3 0.0467(13) 0.0362(11) 0.0141(10) -0.0012(8) 0.0062(9) 0.0238(10) C4 0.0476(14) 0.0616(16) 0.0266(12) 0.0023(11) 0.0097(10) 0.0389(13) C5 0.0424(13) 0.0738(18) 0.0288(13) -0.0050(12) -0.0036(10) 0.0395(14) C6 0.0381(12) 0.0489(13) 0.0136(10) -0.0046(9) -0.0027(8) 0.0269(10) C7 0.086(3) 0.078(2) 0.0225(14) 0.0062(14) 0.0057(15) 0.038(2) C8 0.090(3) 0.080(2) 0.0188(14) 0.0023(14) 0.0116(15) 0.040(2) C9 0.0226(9) 0.0382(11) 0.0133(9) -0.0010(8) 0.0024(7) 0.0109(8) C10 0.0408(13) 0.0365(12) 0.0252(12) -0.0025(9) 0.0099(10) 0.0130(10) C11 0.0691(19) 0.0500(15) 0.0358(15) -0.0086(12) 0.0135(13) 0.0306(14) C12 0.0455(14) 0.0700(18) 0.0205(12) -0.0062(12) 0.0101(10) 0.0301(13) C13 0.0288(11) 0.0625(16) 0.0165(11) 0.0047(10) 0.0071(9) 0.0174(11) C14 0.0316(11) 0.0430(12) 0.0196(11) 0.0046(9) 0.0083(9) 0.0147(10) C15 0.0323(10) 0.0277(10) 0.0168(10) 0.0001(8) 0.0044(8) 0.0123(8) C16 0.0401(12) 0.0396(12) 0.0232(11) -0.0086(9) -0.0023(9) 0.0209(10) C17 0.0468(14) 0.0510(15) 0.0371(15) -0.0055(12) -0.0113(11) 0.0268(12) C18 0.0609(17) 0.0431(14) 0.0258(13) -0.0045(10) -0.0144(12) 0.0199(12) C19 0.0633(16) 0.0336(12) 0.0186(11) -0.0046(9) 0.0035(11) 0.0176(12) C20 0.0435(12) 0.0299(11) 0.0221(11) 0.0003(9) 0.0103(9) 0.0162(10) C21 0.0308(10) 0.0273(10) 0.0181(10) 0.0039(8) 0.0089(8) 0.0105(9) C22 0.0512(16) 0.0306(13) 0.086(2) -0.0010(14) -0.0253(16) 0.0159(12) C23 0.065(2) 0.0469(18) 0.167(5) 0.017(2) -0.043(3) 0.0267(17) C24 0.0660(19) 0.0329(13) 0.071(2) 0.0121(13) 0.0160(16) 0.0291(13) C25 0.072(2) 0.0280(13) 0.058(2) 0.0109(13) -0.0045(16) 0.0066(13) C26 0.0523(17) 0.0329(13) 0.070(2) 0.0204(14) -0.0168(15) -0.0010(12) C27 0.0321(11) 0.0346(11) 0.0284(12) -0.0062(9) -0.0107(9) 0.0186(9) C28 0.0310(11) 0.0473(13) 0.0266(12) -0.0009(10) -0.0037(9) 0.0256(10) C29 0.0373(12) 0.0440(12) 0.0345(13) -0.0144(10) -0.0162(10) 0.0304(10) C30 0.0364(11) 0.0338(11) 0.0335(12) -0.0004(9) -0.0113(10) 0.0221(10) C31 0.0379(11) 0.0416(12) 0.0194(11) -0.0033(9) -0.0093(9) 0.0251(10) C32 0.034(2) 0.054(3) 0.022(2) -0.0076(18) -0.0092(14) 0.022(2) C33 0.023(2) 0.045(2) 0.0228(19) -0.0051(14) 0.0040(16) 0.0098(18) C34 0.0293(16) 0.0348(15) 0.0247(16) -0.0116(12) 0.0000(12) 0.0151(13) C35 0.0415(19) 0.0301(15) 0.0254(17) -0.0035(13) 0.0011(13) 0.0145(13) C36 0.019(2) 0.044(2) 0.035(2) -0.0057(14) 0.0032(17) 0.0028(18) C37 0.0231(14) 0.051(2) 0.0271(18) -0.0071(15) -0.0024(13) 0.0101(15) C38 0.044(3) 0.082(4) 0.052(3) 0.016(3) 0.000(2) 0.033(3) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; 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 Mn1 S1 2.5847(5) . . yes Mn1 S2 2.6258(6) . . yes Mn1 C27 2.396(3) . . yes Mn1 C28 2.383(3) . . yes Mn1 C29 2.426(3) . . yes Mn1 C30 2.450(3) . . yes Mn1 C31 2.432(3) . . yes Mn1 S2 2.6137(7) . 3_665 yes Mn2 S2 2.5918(6) . . yes Mn2 C7 2.433(3) . . yes Mn2 C8 2.421(3) . . yes Mn2 S2 2.5918(7) . 2_655 yes Mn2 C7 2.433(4) . 2_655 yes Mn2 C8 2.421(4) . 2_655 yes Mn2 S2 2.5918(6) . 3_665 yes Mn2 C7 2.433(3) . 3_665 yes Mn2 C8 2.421(3) . 3_665 yes S1 Si1 2.1500(11) . . yes S2 Si2 2.1587(8) . . yes Si1 C1 1.869(3) . . yes Si1 C1 1.869(3) . 2_655 yes Si1 C1 1.869(3) . 3_665 yes Si2 C9 1.879(2) . . yes Si2 C15 1.873(2) . . yes Si2 C21 1.867(2) . . yes C1 C2 1.400(3) . . no C1 C6 1.396(4) . . no C2 C3 1.386(4) . . no C3 C4 1.375(4) . . no C4 C5 1.386(4) . . no C5 C6 1.391(5) . . no C7 C8 1.226(5) . . no C7 C8 1.217(7) . 2_655 no C9 C10 1.386(3) . . no C9 C14 1.402(3) . . no C10 C11 1.390(4) . . no C11 C12 1.378(4) . . no C12 C13 1.360(4) . . no C13 C14 1.391(4) . . no C15 C16 1.391(4) . . no C15 C20 1.402(3) . . no C16 C17 1.391(4) . . no C17 C18 1.382(4) . . no C18 C19 1.383(5) . . no C19 C20 1.381(4) . . no C21 C22 1.366(5) . . no C21 C26 1.388(4) . . no C22 C23 1.389(5) . . no C23 C24 1.367(5) . . no C24 C25 1.354(6) . . no C25 C26 1.380(5) . . no C27 C28 1.413(3) . . no C27 C31 1.401(3) . . no C28 C29 1.418(3) . . no C29 C30 1.400(4) . . no C30 C31 1.409(3) . . no C2 H5 0.9300 . . no C3 H4 0.9300 . . no C4 H3 0.9300 . . no C5 H2 0.9300 . . no C6 H1 0.9300 . . no C7 H7 0.9300 . . no C8 H6 0.9300 . . no C10 H12 0.9300 . . no C11 H11 0.9300 . . no C12 H10 0.9300 . . no C13 H9 0.9300 . . no C14 H8 0.9300 . . no C16 H17 0.9300 . . no C17 H16 0.9300 . . no C18 H15 0.9300 . . no C19 H14 0.9300 . . no C20 H13 0.9300 . . no C22 H22 0.9300 . . no C23 H21 0.9300 . . no C24 H20 0.9300 . . no C25 H19 0.9300 . . no C26 H18 0.9300 . . no C27 H27 0.9300 . . no C28 H26 0.9300 . . no C29 H25 0.9300 . . no C30 H24 0.9300 . . no C31 H23 0.9300 . . no C32 C33 1.394(10) . . no C32 C37 1.377(7) . . no C32 C38 1.517(9) . . no C33 C34 1.381(6) . . no C34 C35 1.392(5) . . no C35 C36 1.419(8) . . no C36 C37 1.379(7) . . no C33 H32 0.9300 . . no C34 H31 0.9300 . . no C35 H30 0.9300 . . no C36 H29 0.9300 . . no C37 H28 0.9300 . . no C38 H33 0.9600 . . no C38 H34 0.9600 . . no C38 H35 0.9600 . . no C32A C33A 1.38(3) . . no C32A C37A 1.40(2) . . no C32A C38A 1.49(2) . . no C33A C34A 1.46(2) . . no C34A C35A 1.33(2) . . no C35A C36A 1.43(2) . . no C36A C37A 1.360(19) . . no C33A H32A 0.9300 . . no C34A H31A 0.9300 . . no C35A H30A 0.9300 . . no C36A H29A 0.9300 . . no C37A H28A 0.9300 . . no C38A H38A 0.9600 . . no C38A H38B 0.9600 . . no C38A H38C 0.9600 . . no 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 Mn1 S2 85.08(2) . . . yes S1 Mn1 C27 114.94(6) . . . yes S1 Mn1 C28 149.34(6) . . . yes S1 Mn1 C29 146.81(6) . . . yes S1 Mn1 C30 113.61(6) . . . yes S1 Mn1 C31 98.45(7) . . . yes S1 Mn1 S2 85.33(2) . . 3_665 yes S2 Mn1 C27 102.49(6) . . . yes S2 Mn1 C28 99.65(6) . . . yes S2 Mn1 C29 127.29(6) . . . yes S2 Mn1 C30 155.56(6) . . . yes S2 Mn1 C31 132.59(6) . . . yes S2 Mn1 S2 85.76(2) . . 3_665 yes C27 Mn1 C28 34.40(8) . . . yes C27 Mn1 C29 56.72(9) . . . yes C27 Mn1 C30 56.15(8) . . . yes C27 Mn1 C31 33.72(8) . . . yes S2 Mn1 C27 158.44(6) 3_665 . . yes C28 Mn1 C29 34.29(8) . . . yes C28 Mn1 C30 56.17(9) . . . yes C28 Mn1 C31 56.25(9) . . . yes S2 Mn1 C28 125.08(6) 3_665 . . yes C29 Mn1 C30 33.37(9) . . . yes C29 Mn1 C31 55.82(9) . . . yes S2 Mn1 C29 102.42(6) 3_665 . . yes C30 Mn1 C31 33.54(8) . . . yes S2 Mn1 C30 110.38(6) 3_665 . . yes S2 Mn1 C31 141.58(6) 3_665 . . yes S2 Mn2 C7 96.95(9) . . . yes S2 Mn2 C8 107.89(9) . . . yes S2 Mn2 S2 86.91(2) . . 2_655 yes S2 Mn2 C7 138.53(12) . . 2_655 yes S2 Mn2 C8 110.64(12) . . 2_655 yes S2 Mn2 S2 86.91(2) . . 3_665 yes S2 Mn2 C7 134.43(14) . . 3_665 yes S2 Mn2 C8 157.15(11) . . 3_665 yes C7 Mn2 C8 29.25(12) . . . yes S2 Mn2 C7 134.43(10) 2_655 . . yes C7 Mn2 C7 52.21(15) . . 2_655 yes C7 Mn2 C8 29.02(16) . . 2_655 yes S2 Mn2 C7 138.53(10) 3_665 . . yes C7 Mn2 C7 52.21(11) . . 3_665 yes C7 Mn2 C8 60.39(13) . . 3_665 yes S2 Mn2 C8 157.15(10) 2_655 . . yes C7 Mn2 C8 60.39(15) 2_655 . . yes C8 Mn2 C8 51.07(15) . . 2_655 yes S2 Mn2 C8 110.64(9) 3_665 . . yes C7 Mn2 C8 29.02(14) 3_665 . . yes C8 Mn2 C8 51.07(16) . . 3_665 yes S2 Mn2 C7 96.95(11) 2_655 . 2_655 yes S2 Mn2 C8 107.89(11) 2_655 . 2_655 yes S2 Mn2 S2 86.91(3) 2_655 . 3_665 yes S2 Mn2 C7 138.53(14) 2_655 . 3_665 yes S2 Mn2 C8 110.64(14) 2_655 . 3_665 yes C7 Mn2 C8 29.25(17) 2_655 . 2_655 yes S2 Mn2 C7 134.43(12) 3_665 . 2_655 yes C7 Mn2 C7 52.21(17) 2_655 . 3_665 yes C7 Mn2 C8 29.02(16) 2_655 . 3_665 yes S2 Mn2 C8 157.15(11) 3_665 . 2_655 yes C7 Mn2 C8 60.39(15) 3_665 . 2_655 yes C8 Mn2 C8 51.07(14) 2_655 . 3_665 yes S2 Mn2 C7 96.95(9) 3_665 . 3_665 yes S2 Mn2 C8 107.89(9) 3_665 . 3_665 yes C7 Mn2 C8 29.3(2) 3_665 . 3_665 yes Mn1 S1 Si1 121.33(2) . . . yes Mn1 S1 Mn1 95.42(2) . . 2_655 yes Mn1 S1 Mn1 95.42(2) . . 3_665 yes Mn1 S1 Si1 121.33(2) 2_655 . . yes Mn1 S1 Si1 121.33(2) 3_665 . . yes Mn1 S1 Mn1 95.42(2) 2_655 . 3_665 yes Mn1 S2 Mn2 93.42(2) . . . yes Mn1 S2 Si2 119.39(3) . . . yes Mn1 S2 Mn1 93.75(2) . . 2_655 yes Mn2 S2 Si2 124.25(3) . . . yes Mn1 S2 Mn2 93.71(2) 2_655 . . yes Mn1 S2 Si2 124.24(3) 2_655 . . yes S1 Si1 C1 110.58(7) . . . yes S1 Si1 C1 110.58(7) . . 2_655 yes S1 Si1 C1 110.58(7) . . 3_665 yes C1 Si1 C1 108.35(10) . . 2_655 yes C1 Si1 C1 108.35(11) . . 3_665 yes C1 Si1 C1 108.35(11) 2_655 . 3_665 yes S2 Si2 C9 110.99(8) . . . yes S2 Si2 C15 111.31(7) . . . yes S2 Si2 C21 110.89(9) . . . yes C9 Si2 C15 107.48(11) . . . yes C9 Si2 C21 108.35(10) . . . yes C15 Si2 C21 107.67(10) . . . yes Si1 C1 C2 119.02(19) . . . yes Si1 C1 C6 123.20(16) . . . yes C2 C1 C6 117.6(2) . . . no C1 C2 C3 121.3(2) . . . no C2 C3 C4 120.2(2) . . . no C3 C4 C5 119.9(3) . . . no C4 C5 C6 120.0(3) . . . no C1 C6 C5 121.1(2) . . . no Mn2 C7 C8 74.8(2) . . . yes Mn2 C7 C8 74.9(2) . . 2_655 yes C8 C7 C8 117.5(4) . . 2_655 no Mn2 C8 C7 75.9(2) . . . yes Mn2 C8 C7 76.0(2) . . 3_665 yes C7 C8 C7 122.5(5) . . 3_665 no Si2 C9 C10 124.26(17) . . . yes Si2 C9 C14 118.35(17) . . . yes C10 C9 C14 117.2(2) . . . no C9 C10 C11 120.8(2) . . . no C10 C11 C12 120.8(3) . . . no C11 C12 C13 119.7(3) . . . no C12 C13 C14 120.0(2) . . . no C9 C14 C13 121.5(2) . . . no Si2 C15 C16 120.52(17) . . . yes Si2 C15 C20 121.6(2) . . . yes C16 C15 C20 117.7(2) . . . no C15 C16 C17 121.3(2) . . . no C16 C17 C18 119.9(3) . . . no C17 C18 C19 119.7(3) . . . no C18 C19 C20 120.3(2) . . . no C15 C20 C19 121.0(3) . . . no Si2 C21 C22 124.10(18) . . . yes Si2 C21 C26 118.9(2) . . . yes C22 C21 C26 116.9(3) . . . no C21 C22 C23 120.9(3) . . . no C22 C23 C24 121.4(4) . . . no C23 C24 C25 118.2(3) . . . no C24 C25 C26 120.8(3) . . . no C21 C26 C25 121.7(4) . . . no Mn1 C27 C28 72.29(16) . . . yes Mn1 C27 C31 74.57(16) . . . yes C28 C27 C31 107.6(2) . . . no Mn1 C28 C27 73.31(17) . . . yes Mn1 C28 C29 74.51(17) . . . yes C27 C28 C29 108.0(2) . . . no Mn1 C29 C28 71.20(16) . . . yes Mn1 C29 C30 74.25(16) . . . yes C28 C29 C30 107.7(2) . . . no Mn1 C30 C29 72.38(16) . . . yes Mn1 C30 C31 72.56(15) . . . yes C29 C30 C31 108.1(2) . . . no Mn1 C31 C27 71.71(15) . . . yes Mn1 C31 C30 73.90(15) . . . yes C27 C31 C30 108.6(2) . . . no C1 C2 H5 119.00 . . . no C3 C2 H5 119.00 . . . no C2 C3 H4 120.00 . . . no C4 C3 H4 120.00 . . . no C3 C4 H3 120.00 . . . no C5 C4 H3 120.00 . . . no C4 C5 H2 120.00 . . . no C6 C5 H2 120.00 . . . no C1 C6 H1 119.00 . . . no C5 C6 H1 119.00 . . . no Mn2 C7 H7 120.00 . . . no C8 C7 H7 121.00 . . . no C8 C7 H7 121.00 2_655 . . no Mn2 C8 H6 121.00 . . . no C7 C8 H6 119.00 . . . no C7 C8 H6 119.00 3_665 . . no C9 C10 H12 120.00 . . . no C11 C10 H12 120.00 . . . no C10 C11 H11 120.00 . . . no C12 C11 H11 120.00 . . . no C11 C12 H10 120.00 . . . no C13 C12 H10 120.00 . . . no C12 C13 H9 120.00 . . . no C14 C13 H9 120.00 . . . no C9 C14 H8 119.00 . . . no C13 C14 H8 119.00 . . . no C15 C16 H17 119.00 . . . no C17 C16 H17 119.00 . . . no C16 C17 H16 120.00 . . . no C18 C17 H16 120.00 . . . no C17 C18 H15 120.00 . . . no C19 C18 H15 120.00 . . . no C18 C19 H14 120.00 . . . no C20 C19 H14 120.00 . . . no C15 C20 H13 119.00 . . . no C19 C20 H13 119.00 . . . no C21 C22 H22 120.00 . . . no C23 C22 H22 120.00 . . . no C22 C23 H21 119.00 . . . no C24 C23 H21 119.00 . . . no C23 C24 H20 121.00 . . . no C25 C24 H20 121.00 . . . no C24 C25 H19 120.00 . . . no C26 C25 H19 120.00 . . . no C21 C26 H18 119.00 . . . no C25 C26 H18 119.00 . . . no Mn1 C27 H27 119.00 . . . no C28 C27 H27 126.00 . . . no C31 C27 H27 126.00 . . . no Mn1 C28 H26 118.00 . . . no C27 C28 H26 126.00 . . . no C29 C28 H26 126.00 . . . no Mn1 C29 H25 120.00 . . . no C28 C29 H25 126.00 . . . no C30 C29 H25 126.00 . . . no Mn1 C30 H24 121.00 . . . no C29 C30 H24 126.00 . . . no C31 C30 H24 126.00 . . . no Mn1 C31 H23 120.00 . . . no C27 C31 H23 126.00 . . . no C30 C31 H23 126.00 . . . no C33 C32 C37 119.6(5) . . . no C33 C32 C38 121.1(5) . . . no C37 C32 C38 119.2(6) . . . no C32 C33 C34 119.7(5) . . . no C33 C34 C35 121.2(4) . . . no C34 C35 C36 118.7(4) . . . no C35 C36 C37 119.1(4) . . . no C32 C37 C36 121.6(5) . . . no C32 C33 H32 120.00 . . . no C34 C33 H32 120.00 . . . no C33 C34 H31 119.00 . . . no C35 C34 H31 119.00 . . . no C34 C35 H30 121.00 . . . no C36 C35 H30 121.00 . . . no C35 C36 H29 120.00 . . . no C37 C36 H29 120.00 . . . no C32 C37 H28 119.00 . . . no C36 C37 H28 119.00 . . . no C32 C38 H33 110.00 . . . no C32 C38 H34 110.00 . . . no C32 C38 H35 110.00 . . . no H33 C38 H34 109.00 . . . no H33 C38 H35 109.00 . . . no H34 C38 H35 109.00 . . . no C33A C32A C37A 119.7(15) . . . no C33A C32A C38A 120.2(17) . . . no C37A C32A C38A 119.9(18) . . . no C32A C33A C34A 122.1(16) . . . no C33A C34A C35A 116.0(17) . . . no C34A C35A C36A 122.0(14) . . . no C35A C36A C37A 121.7(14) . . . no C32A C37A C36A 118.6(16) . . . no C32A C33A H32A 119.00 . . . no C34A C33A H32A 119.00 . . . no C33A C34A H31A 122.00 . . . no C35A C34A H31A 122.00 . . . no C34A C35A H30A 119.00 . . . no C36A C35A H30A 119.00 . . . no C35A C36A H29A 119.00 . . . no C37A C36A H29A 119.00 . . . no C32A C37A H28A 121.00 . . . no C36A C37A H28A 121.00 . . . no C32A C38A H38A 109.00 . . . no C32A C38A H38B 109.00 . . . no C32A C38A H38C 109.00 . . . no H38A C38A H38B 110.00 . . . no H38A C38A H38C 109.00 . . . no H38B C38A H38C 109.00 . . . no 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 S2 Mn1 S1 Si1 136.93(1) . . . . no S2 Mn1 S1 Mn1 4.92(2) . . . 2_655 no S2 Mn1 S1 Mn1 -91.07(2) . . . 3_665 no C27 Mn1 S1 Si1 35.42(6) . . . . no C27 Mn1 S1 Mn1 -96.58(6) . . . 2_655 no C27 Mn1 S1 Mn1 167.43(6) . . . 3_665 no C28 Mn1 S1 Si1 36.27(12) . . . . no C28 Mn1 S1 Mn1 -95.74(12) . . . 2_655 no C28 Mn1 S1 Mn1 168.27(12) . . . 3_665 no C29 Mn1 S1 Si1 -31.34(11) . . . . no C29 Mn1 S1 Mn1 -163.34(11) . . . 2_655 no C29 Mn1 S1 Mn1 100.67(11) . . . 3_665 no C30 Mn1 S1 Si1 -26.73(6) . . . . no C30 Mn1 S1 Mn1 -158.73(6) . . . 2_655 no C30 Mn1 S1 Mn1 105.28(6) . . . 3_665 no C31 Mn1 S1 Si1 4.55(6) . . . . no C31 Mn1 S1 Mn1 -127.45(6) . . . 2_655 no C31 Mn1 S1 Mn1 136.56(6) . . . 3_665 no S2 Mn1 S1 Si1 -136.95(1) 3_665 . . . no S1 Mn1 S2 Mn2 89.09(2) . . . . no S1 Mn1 S2 Si2 -138.01(3) . . . . no S1 Mn1 S2 Mn1 -4.85(2) . . . 2_655 no C27 Mn1 S2 Mn2 -156.42(6) . . . . no C27 Mn1 S2 Si2 -23.52(7) . . . . no C27 Mn1 S2 Mn1 109.63(6) . . . 2_655 no C28 Mn1 S2 Mn2 -121.46(6) . . . . no C28 Mn1 S2 Si2 11.44(7) . . . . no C28 Mn1 S2 Mn1 144.59(6) . . . 2_655 no C29 Mn1 S2 Mn2 -98.96(8) . . . . no C29 Mn1 S2 Si2 33.94(8) . . . . no C29 Mn1 S2 Mn1 167.10(8) . . . 2_655 no C30 Mn1 S2 Mn2 -129.45(14) . . . . no C30 Mn1 S2 Si2 3.44(15) . . . . no C30 Mn1 S2 Mn1 136.60(14) . . . 2_655 no C31 Mn1 S2 Mn2 -173.94(9) . . . . no C31 Mn1 S2 Si2 -41.04(9) . . . . no C31 Mn1 S2 Mn1 92.12(9) . . . 2_655 no S2 Mn1 S2 Mn2 3.43(2) 3_665 . . . no S2 Mn1 S2 Si2 136.33(3) 3_665 . . . no S2 Mn1 S2 Mn1 -90.52(2) 3_665 . . 2_655 no S1 Mn1 S2 Mn2 -88.83(2) . . 3_665 . no S2 Mn1 S2 Mn2 -3.43(2) . . 3_665 . no S2 Mn1 S2 Mn1 90.25(2) . . 3_665 3_665 no S2 Mn1 S2 Si2 -140.00(4) . . 3_665 3_665 no C27 Mn1 S2 Mn2 110.30(15) . . 3_665 . no C27 Mn1 S2 Mn1 -156.02(15) . . 3_665 3_665 no C27 Mn1 S2 Si2 -26.27(16) . . 3_665 3_665 no C28 Mn1 S2 Mn2 95.39(8) . . 3_665 . no C28 Mn1 S2 Mn1 -170.93(7) . . 3_665 3_665 no C28 Mn1 S2 Si2 -41.18(8) . . 3_665 3_665 no C29 Mn1 S2 Mn2 123.85(6) . . 3_665 . no C29 Mn1 S2 Mn1 -142.47(6) . . 3_665 3_665 no C29 Mn1 S2 Si2 -12.72(7) . . 3_665 3_665 no C30 Mn1 S2 Mn2 157.70(7) . . 3_665 . no C30 Mn1 S2 Mn1 -108.62(7) . . 3_665 3_665 no C30 Mn1 S2 Si2 21.13(8) . . 3_665 3_665 no C31 Mn1 S2 Mn2 173.45(11) . . 3_665 . no C31 Mn1 S2 Mn1 -92.87(11) . . 3_665 3_665 no C31 Mn1 S2 Si2 36.88(12) . . 3_665 3_665 no S2 Mn1 C29 C30 108.30(13) 3_665 . . . no S2 Mn1 C28 C29 55.69(16) 3_665 . . . no C30 Mn1 C27 C31 36.59(15) . . . . no S2 Mn1 C28 C27 170.37(11) 3_665 . . . no S1 Mn1 C30 C29 -175.42(13) . . . . no S1 Mn1 C28 C27 -1.4(2) . . . . no S2 Mn1 C28 C27 -98.04(13) . . . . no C29 Mn1 C28 C27 114.7(2) . . . . no C30 Mn1 C28 C27 77.99(15) . . . . no C31 Mn1 C28 C27 37.36(13) . . . . no C29 Mn1 C27 C31 76.89(16) . . . . no S1 Mn1 C28 C29 -116.04(15) . . . . no S2 Mn1 C28 C29 147.27(13) . . . . no C27 Mn1 C28 C29 -114.7(2) . . . . no C30 Mn1 C28 C29 -36.70(14) . . . . no C31 Mn1 C28 C29 -77.33(15) . . . . no S2 Mn1 C27 C31 92.8(2) 3_665 . . . no C31 Mn1 C29 C28 78.69(15) . . . . no S2 Mn1 C29 C28 -136.21(13) 3_665 . . . no S1 Mn1 C31 C27 123.05(14) . . . . no S1 Mn1 C29 C28 123.18(14) . . . . no S2 Mn1 C29 C28 -42.06(16) . . . . no C27 Mn1 C29 C28 37.89(14) . . . . no C30 Mn1 C29 C28 115.5(2) . . . . no S2 Mn1 C30 C31 162.22(14) 3_665 . . . no C31 Mn1 C30 C29 116.2(2) . . . . no S1 Mn1 C29 C30 7.7(2) . . . . no S2 Mn1 C29 C30 -157.55(12) . . . . no C27 Mn1 C29 C30 -77.61(15) . . . . no C28 Mn1 C29 C30 -115.5(2) . . . . no C31 Mn1 C29 C30 -36.81(14) . . . . no C28 Mn1 C30 C29 37.74(14) . . . . no S2 Mn1 C31 C30 -27.4(2) 3_665 . . . no S2 Mn1 C30 C29 -81.54(14) 3_665 . . . no S1 Mn1 C30 C31 68.35(15) . . . . no S2 Mn1 C30 C31 -69.0(2) . . . . no S2 Mn1 C30 C29 47.2(2) . . . . no C27 Mn1 C30 C29 79.45(16) . . . . no C29 Mn1 C30 C31 -116.2(2) . . . . no C29 Mn1 C31 C27 -79.78(16) . . . . no C30 Mn1 C31 C27 -116.4(2) . . . . no S2 Mn1 C31 C27 -143.81(13) 3_665 . . . no S1 Mn1 C31 C30 -120.57(14) . . . . no C27 Mn1 C30 C31 -36.78(15) . . . . no C28 Mn1 C30 C31 -78.49(16) . . . . no C28 Mn1 C31 C27 -38.14(15) . . . . no C29 Mn1 C31 C30 36.61(15) . . . . no C28 Mn1 C27 C31 114.6(2) . . . . no S2 Mn1 C27 C28 88.88(13) . . . . no C29 Mn1 C27 C28 -37.76(14) . . . . no S2 Mn1 C31 C30 148.35(13) . . . . no S2 Mn1 C31 C27 31.97(18) . . . . no C28 Mn1 C31 C30 78.24(16) . . . . no S1 Mn1 C27 C31 -66.12(15) . . . . no S1 Mn1 C27 C28 179.24(12) . . . . no C27 Mn1 C31 C30 116.4(2) . . . . no S2 Mn1 C27 C28 -21.9(2) 3_665 . . . no C30 Mn1 C27 C28 -78.06(15) . . . . no S2 Mn1 C27 C31 -156.47(14) . . . . no C31 Mn1 C27 C28 -114.6(2) . . . . no S2 Mn2 S2 Mn1 3.47(2) . . 3_665 . no C7 Mn2 C8 C7 -64.7(3) 2_655 . . . no C8 Mn2 S2 Si2 -22.20(10) . . . . no S2 Mn2 C7 C8 -114.6(3) . . . . no C7 Mn2 S2 Mn1 -93.52(13) . . 3_665 . no C7 Mn2 S2 Si2 -36.20(14) 3_665 . . . no C8 Mn2 S2 Mn1 107.25(10) . . . . no C7 Mn2 S2 Mn1 -130.93(10) . . . 2_655 no S2 Mn2 C8 C7 -56.8(4) 2_655 . . . no S2 Mn2 C8 C7 71.6(3) . . . . no C7 Mn2 S2 Mn1 135.08(10) . . . . no S2 Mn2 C8 C7 -159.1(3) . . . 3_665 no C8 Mn2 S2 Mn1 128.2(3) 3_665 . . . no C8 Mn2 C8 C7 -30.9(3) 2_655 . . . no S2 Mn2 C8 C7 165.1(2) 3_665 . . . no C8 Mn2 S2 Si2 -1.3(3) 3_665 . . . no C7 Mn2 S2 Si2 5.63(11) . . . . no C7 Mn2 S2 Mn1 93.25(13) 3_665 . . . no S2 Mn2 S2 Si2 -132.90(4) 3_665 . . . no C7 Mn2 C8 C7 129.3(5) . . . 3_665 no C7 Mn2 S2 Mn1 172.49(16) 2_655 . . . no C7 Mn2 S2 Si2 43.04(17) 2_655 . . . no C8 Mn2 S2 Mn1 161.52(12) 2_655 . . . no C7 Mn2 C8 C7 -129.3(5) 3_665 . . . no C8 Mn2 C8 C7 -98.2(3) 3_665 . . . no S2 Mn2 C7 C8 120.8(3) . . . 2_655 no C8 Mn2 S2 Mn1 -104.49(10) . . 3_665 . no C8 Mn2 S2 Mn1 -158.76(9) . . . 2_655 no S2 Mn2 S2 Mn1 -90.52(2) 2_655 . . . no S2 Mn2 S2 Si2 140.03(4) 2_655 . . . no C8 Mn2 S2 Si2 32.07(13) 2_655 . . . no S2 Mn2 S2 Mn1 -3.45(2) 3_665 . . . no C7 Mn2 C7 C8 96.0(3) 2_655 . . . no C8 Mn2 C7 C8 -124.6(4) . . . 2_655 no C7 Mn2 C7 C8 28.4(3) 3_665 . . . no C8 Mn2 C7 C8 62.3(3) 3_665 . . . no C8 Mn2 C7 C8 124.6(4) 2_655 . . . no S2 Mn2 C7 C8 152.9(2) 2_655 . . . no S2 Mn2 C7 C8 -21.4(3) 3_665 . . . no Mn1 S1 Si1 C1 -53.68(10) . . . 3_665 no Mn1 S1 Si1 C1 66.32(7) 3_665 . . . no Mn1 S1 Si1 C1 -53.68(7) 2_655 . . . no Mn1 S1 Si1 C1 -173.68(6) . . . . no Mn1 S1 Si1 C1 66.32(9) . . . 2_655 no Mn2 S2 Si2 C9 39.59(9) . . . . no Mn1 S2 Si2 C15 -76.82(9) 2_655 . . . no Mn1 S2 Si2 C21 43.02(8) 2_655 . . . no Mn2 S2 Si2 C15 159.27(8) . . . . no Mn2 S2 Si2 C21 -80.89(8) . . . . no Mn1 S2 Si2 C9 163.50(8) 2_655 . . . no Mn1 S2 Si2 C15 41.48(9) . . . . no Mn1 S2 Si2 C9 -78.20(8) . . . . no Mn1 S2 Si2 C21 161.32(7) . . . . no S1 Si1 C1 C2 159.21(14) . . . . no C1 Si1 C1 C2 37.88(19) 3_665 . . . no C1 Si1 C1 C6 95.1(2) 2_655 . . . no C1 Si1 C1 C2 -79.46(18) 2_655 . . . no C1 Si1 C1 C6 -147.53(18) 3_665 . . . no S1 Si1 C1 C6 -26.20(19) . . . . no C9 Si2 C15 C20 -166.51(18) . . . . no C15 Si2 C9 C14 82.9(2) . . . . no C21 Si2 C15 C20 -50.0(2) . . . . no C21 Si2 C9 C14 -33.2(2) . . . . no S2 Si2 C9 C14 -155.15(18) . . . . no S2 Si2 C15 C20 71.75(19) . . . . no C21 Si2 C15 C16 125.38(19) . . . . no C21 Si2 C9 C10 152.0(2) . . . . no C9 Si2 C21 C26 93.9(3) . . . . no C15 Si2 C21 C26 -22.1(3) . . . . no C9 Si2 C15 C16 8.9(2) . . . . no C15 Si2 C9 C10 -92.0(2) . . . . no S2 Si2 C21 C26 -144.1(2) . . . . no S2 Si2 C21 C22 39.8(3) . . . . no S2 Si2 C9 C10 30.0(2) . . . . no C15 Si2 C21 C22 161.8(3) . . . . no S2 Si2 C15 C16 -112.89(18) . . . . no C9 Si2 C21 C22 -82.3(3) . . . . no C6 C1 C2 C3 -0.9(3) . . . . no Si1 C1 C6 C5 -172.8(2) . . . . no C2 C1 C6 C5 1.8(3) . . . . no Si1 C1 C2 C3 173.97(16) . . . . no C1 C2 C3 C4 -0.5(3) . . . . no C2 C3 C4 C5 1.0(4) . . . . no C3 C4 C5 C6 -0.1(4) . . . . no C4 C5 C6 C1 -1.4(4) . . . . no C8 C7 C8 Mn2 -63.6(3) . . 2_655 . no Mn2 C7 C8 C7 -62.9(3) . . . 3_665 no C8 C7 C8 C7 -0.7(5) . . 2_655 2_655 no C8 C7 C8 Mn2 63.6(3) 2_655 . . . no C8 C7 C8 C7 0.7(5) 2_655 . . 3_665 no C10 C9 C14 C13 0.7(4) . . . . no C14 C9 C10 C11 1.0(4) . . . . no Si2 C9 C10 C11 175.9(2) . . . . no Si2 C9 C14 C13 -174.5(2) . . . . no C9 C10 C11 C12 -2.2(5) . . . . no C10 C11 C12 C13 1.7(5) . . . . no C11 C12 C13 C14 0.0(5) . . . . no C12 C13 C14 C9 -1.2(4) . . . . no Si2 C15 C20 C19 174.63(18) . . . . no C16 C15 C20 C19 -0.9(3) . . . . no Si2 C15 C16 C17 -175.9(2) . . . . no C20 C15 C16 C17 -0.4(3) . . . . no C15 C16 C17 C18 1.0(4) . . . . no C16 C17 C18 C19 -0.3(4) . . . . no C17 C18 C19 C20 -1.0(4) . . . . no C18 C19 C20 C15 1.6(4) . . . . no C22 C21 C26 C25 2.2(5) . . . . no Si2 C21 C26 C25 -174.2(3) . . . . no Si2 C21 C22 C23 173.2(3) . . . . no C26 C21 C22 C23 -3.0(5) . . . . no C21 C22 C23 C24 2.9(7) . . . . no C22 C23 C24 C25 -1.8(7) . . . . no C23 C24 C25 C26 1.0(6) . . . . no C24 C25 C26 C21 -1.2(6) . . . . no C31 C27 C28 Mn1 -66.8(2) . . . . no C28 C27 C31 Mn1 65.3(2) . . . . no C28 C27 C31 C30 0.0(3) . . . . no Mn1 C27 C28 C29 67.0(2) . . . . no C31 C27 C28 C29 0.2(3) . . . . no Mn1 C27 C31 C30 -65.2(2) . . . . no C27 C28 C29 C30 -0.4(3) . . . . no C27 C28 C29 Mn1 -66.2(2) . . . . no Mn1 C28 C29 C30 65.8(2) . . . . no C28 C29 C30 C31 0.4(3) . . . . no C28 C29 C30 Mn1 -63.8(2) . . . . no Mn1 C29 C30 C31 64.2(2) . . . . no C29 C30 C31 Mn1 -64.1(2) . . . . no C29 C30 C31 C27 -0.3(3) . . . . no Mn1 C30 C31 C27 63.8(2) . . . . no C37 C32 C33 C34 -1.2(7) . . . . no C38 C32 C33 C34 176.5(5) . . . . no C33 C32 C37 C36 0.2(7) . . . . no C38 C32 C37 C36 -177.5(5) . . . . no C32 C33 C34 C35 0.8(6) . . . . no C33 C34 C35 C36 0.6(5) . . . . no C34 C35 C36 C37 -1.6(6) . . . . no C35 C36 C37 C32 1.2(7) . . . . no loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.000 188 41 n-pentane _platon_squeeze_details ; ; #===END