Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 182 _journal_name_full 'Chemical Communications' _journal_volume ? _journal_page_first ? _journal_page_last ? _journal_year ? #------------------------------------------------------------------------- #2 Person making the deposition _publ_contact_author 'Lugan, Noel' _publ_contact_author_address ; Dr Noel Lugan Laboratoire de Chimie de Coordinati 205 Route de Narbonne Toulouse Cedex 31077 FRANCE ; _publ_contact_author_email lugan@lcc-toulouse.fr #------------------------------------------------------------------------- #3 Publication details loop_ _publ_author_name 'Coppel, Yannick' 'Lugan, Noel' 'Mathieu, R.' 'McGlinchey, Michael J.' 'Ortin, Yannick' _publ_section_title ; Dynamic equilibration of n1-carbene and n2-alkyne moieties within an alkynylcarbene dimanganese complex ; #------------------------------------------------------------------------ data_nl105 _database_code_CSD 168123 _audit_creation_date 2001-03-29T10:10:04-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_sum 'C29 H20 Mn2 O4' _chemical_formula_weight 542.33 _exptl_crystal_colour brown _chemical_melting_point 'not measured' _exptl_crystal_description 'prism' _exptl_crystal_preparation 'pentane' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# 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 12.8434(17) _cell_length_b 8.3575(10) _cell_length_c 22.265(6) _cell_angle_alpha 90 _cell_angle_beta 97.62(3) _cell_angle_gamma 90 _cell_volume 2368.8(8) _cell_formula_units_Z 4 _cell_measurement_temperature 160(2) _symmetry_space_group_name_H-M 'P 21/c ' #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_density_diffrn 1.521 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1104 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.1 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 160(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_reflns_number 14485 _diffrn_reflns_av_R_equivalents 0.0394 _diffrn_reflns_av_unetI/netI 0.0304 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 24.18 _diffrn_reflns_theta_full 24.18 _diffrn_measured_fraction_theta_full 0.856 _diffrn_measured_fraction_theta_max 0.856 _reflns_number_total 3520 _reflns_number_gt 2847 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 3520 _refine_ls_number_parameters 316 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0362 _refine_ls_R_factor_gt 0.0247 _refine_ls_wR_factor_ref 0.0628 _refine_ls_wR_factor_gt 0.0591 _refine_ls_goodness_of_fit_ref 0.956 _refine_ls_restrained_S_all 0.956 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.26 _refine_diff_density_min -0.212 _refine_diff_density_rms 0.049 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 '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' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.65544(2) 0.28183(4) 0.061252(14) 0.01904(10) Uani 1 d . . . Mn2 Mn 0.86680(2) -0.14611(4) 0.137108(13) 0.01838(10) Uani 1 d . . . O1 O 0.59768(13) 0.5376(2) 0.14091(8) 0.0385(4) Uani 1 d . . . O2 O 0.45091(13) 0.1407(3) 0.07576(8) 0.0501(6) Uani 1 d . . . O6 O 0.66798(13) -0.1912(2) 0.05603(8) 0.0378(4) Uani 1 d . . . O7 O 0.97597(15) -0.2180(3) 0.03283(8) 0.0546(6) Uani 1 d . . . C1 C 0.62178(16) 0.4376(3) 0.10959(10) 0.0261(5) Uani 1 d . . . C2 C 0.53243(17) 0.1931(3) 0.07076(10) 0.0293(6) Uani 1 d . . . C3 C 0.72839(15) 0.1748(3) 0.12876(9) 0.0178(5) Uani 1 d . . . C4 C 0.82962(16) 0.1089(3) 0.12925(9) 0.0199(5) Uani 1 d . . . C5 C 0.92603(16) 0.0832(3) 0.12782(9) 0.0210(5) Uani 1 d . . . C6 C 0.74545(17) -0.1696(3) 0.08775(10) 0.0243(5) Uani 1 d . . . C7 C 0.93252(17) -0.1872(3) 0.07356(10) 0.0289(6) Uani 1 d . . . C11 C 0.6982(2) 0.1716(4) -0.01947(11) 0.0438(7) Uani 1 d . . . H11 H 0.6997 0.0613 -0.0248 0.053 Uiso 1 calc R . . C12 C 0.78115(19) 0.2684(4) 0.00644(10) 0.0401(8) Uani 1 d . . . H12 H 0.8486 0.2335 0.0209 0.048 Uiso 1 calc R . . C13 C 0.7461(2) 0.4237(4) 0.00688(11) 0.0434(7) Uani 1 d . . . H13 H 0.7853 0.5116 0.0223 0.052 Uiso 1 calc R . . C14 C 0.6422(2) 0.4267(4) -0.01958(12) 0.0485(8) Uani 1 d . . . H14 H 0.6 0.5173 -0.0254 0.058 Uiso 1 calc R . . C15 C 0.6121(2) 0.2737(5) -0.03578(11) 0.0475(9) Uani 1 d . . . H15 H 0.546 0.2427 -0.0544 0.057 Uiso 1 calc R . . C21 C 0.68690(15) 0.1543(3) 0.18823(9) 0.0191(5) Uani 1 d . . . C22 C 0.72689(17) 0.2485(3) 0.23768(10) 0.0270(6) Uani 1 d . . . H22 H 0.7789 0.3235 0.2334 0.032 Uiso 1 calc R . . C23 C 0.69007(18) 0.2317(3) 0.29288(10) 0.0332(6) Uani 1 d . . . H23 H 0.7169 0.2961 0.3253 0.04 Uiso 1 calc R . . C24 C 0.61383(18) 0.1198(4) 0.30008(10) 0.0360(7) Uani 1 d . . . H24 H 0.5894 0.1083 0.3373 0.043 Uiso 1 calc R . . C25 C 0.57407(18) 0.0252(4) 0.25183(11) 0.0375(7) Uani 1 d . . . H25 H 0.5228 -0.0505 0.2566 0.045 Uiso 1 calc R . . C26 C 0.61001(16) 0.0422(3) 0.19611(10) 0.0281(6) Uani 1 d . . . H26 H 0.5824 -0.0221 0.1638 0.034 Uiso 1 calc R . . C31 C 1.02787(15) 0.1568(3) 0.12426(9) 0.0201(5) Uani 1 d . . . C32 C 1.03414(17) 0.3189(3) 0.11084(9) 0.0258(6) Uani 1 d . . . H32 H 0.9731 0.3799 0.1049 0.031 Uiso 1 calc R . . C34 C 1.22147(18) 0.3007(3) 0.11556(11) 0.0335(6) Uani 1 d . . . H34 H 1.286 0.3486 0.1128 0.04 Uiso 1 calc R . . C36 C 1.12067(16) 0.0668(3) 0.13297(10) 0.0279(6) Uani 1 d . . . H36 H 1.1183 -0.0419 0.1415 0.034 Uiso 1 calc R . . C33 C 1.12989(18) 0.3907(3) 0.10626(10) 0.0321(6) Uani 1 d . . . H33 H 1.1329 0.4989 0.097 0.038 Uiso 1 calc R . . C35 C 1.21636(17) 0.1413(4) 0.12876(11) 0.0354(6) Uani 1 d . . . H35 H 1.2779 0.0815 0.135 0.042 Uiso 1 calc R . . C45 C 0.86143(17) -0.1408(3) 0.23437(9) 0.0264(5) Uani 1 d . . . H45 H 0.8362 -0.0557 0.2552 0.032 Uiso 1 calc R . . C44 C 0.80204(18) -0.2689(3) 0.20822(10) 0.0280(6) Uani 1 d . . . H44 H 0.7305 -0.284 0.2089 0.034 Uiso 1 calc R . . C41 C 0.96657(17) -0.1628(3) 0.22362(9) 0.0268(6) Uani 1 d . . . H41 H 1.0225 -0.0948 0.2362 0.032 Uiso 1 calc R . . C42 C 0.97182(18) -0.3046(3) 0.19075(10) 0.0287(6) Uani 1 d . . . H42 H 1.032 -0.3472 0.1778 0.034 Uiso 1 calc R . . C43 C 0.86929(18) -0.3726(3) 0.18041(10) 0.0289(5) Uani 1 d . . . H43 H 0.85 -0.4666 0.1595 0.035 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 Mn1 0.01587(17) 0.0223(2) 0.01917(17) 0.00327(14) 0.00304(12) 0.00213(13) Mn2 0.01785(17) 0.0198(2) 0.01721(17) 0.00017(13) 0.00123(12) 0.00107(13) O1 0.0411(10) 0.0329(13) 0.0443(10) -0.0077(9) 0.0160(8) 0.0072(8) O2 0.0246(10) 0.0783(17) 0.0465(11) 0.0150(10) 0.0008(8) -0.0155(9) O6 0.0333(10) 0.0372(13) 0.0377(9) 0.0040(8) -0.0143(8) -0.0070(8) O7 0.0511(12) 0.0790(18) 0.0382(11) -0.0170(10) 0.0222(9) 0.0051(11) C1 0.0204(11) 0.0280(17) 0.0304(13) 0.0085(11) 0.0049(9) 0.0029(10) C2 0.0231(13) 0.0386(19) 0.0252(12) 0.0065(11) -0.0006(9) 0.0015(11) C3 0.0167(10) 0.0162(15) 0.0205(10) -0.0019(9) 0.0026(8) -0.0030(8) C4 0.0230(11) 0.0208(16) 0.0164(10) 0.0028(9) 0.0038(8) 0.0006(9) C5 0.0228(11) 0.0206(15) 0.0200(10) 0.0024(9) 0.0042(8) 0.0023(9) C6 0.0297(13) 0.0186(16) 0.0242(11) 0.0030(9) 0.0026(10) 0.0006(10) C7 0.0254(12) 0.0315(18) 0.0291(13) -0.0020(10) 0.0004(10) 0.0018(10) C11 0.084(2) 0.0267(19) 0.0263(13) -0.0015(11) 0.0273(13) 0.0000(15) C12 0.0270(13) 0.074(3) 0.0218(12) 0.0157(13) 0.0114(10) 0.0169(14) C13 0.0576(17) 0.047(2) 0.0290(14) -0.0014(12) 0.0205(12) -0.0228(15) C14 0.0572(18) 0.056(2) 0.0358(15) 0.0272(15) 0.0197(13) 0.0274(17) C15 0.0338(15) 0.090(3) 0.0185(13) 0.0051(14) 0.0004(10) -0.0161(16) C21 0.0156(10) 0.0198(14) 0.0222(11) 0.0034(9) 0.0038(8) 0.0036(9) C22 0.0230(11) 0.0286(17) 0.0293(12) -0.0011(10) 0.0037(9) -0.0029(10) C23 0.0318(13) 0.0439(19) 0.0242(12) -0.0090(11) 0.0055(10) -0.0010(11) C24 0.0330(13) 0.053(2) 0.0235(12) 0.0032(12) 0.0106(10) 0.0002(12) C25 0.0309(12) 0.050(2) 0.0324(13) 0.0057(12) 0.0090(10) -0.0136(12) C26 0.0249(11) 0.0346(17) 0.0245(12) -0.0008(10) 0.0025(9) -0.0064(10) C31 0.0209(11) 0.0237(16) 0.0165(10) -0.0009(9) 0.0052(8) -0.0012(9) C32 0.0297(12) 0.0254(19) 0.0236(11) -0.0010(9) 0.0077(9) 0.0013(10) C34 0.0284(13) 0.038(2) 0.0366(14) -0.0028(12) 0.0133(10) -0.0109(11) C36 0.0227(11) 0.0245(17) 0.0375(13) 0.0036(10) 0.0073(9) 0.0016(10) C33 0.0421(14) 0.0270(18) 0.0294(13) -0.0001(11) 0.0134(10) -0.0068(11) C35 0.0188(11) 0.044(2) 0.0448(14) 0.0015(13) 0.0082(10) 0.0017(11) C45 0.0359(13) 0.0289(16) 0.0143(10) 0.0025(10) 0.0032(9) 0.0046(11) C44 0.0293(12) 0.0322(17) 0.0234(12) 0.0067(10) 0.0072(9) 0.0004(11) C41 0.0272(12) 0.0292(17) 0.0217(11) 0.0039(10) -0.0054(9) 0.0026(10) C42 0.0287(12) 0.0284(17) 0.0277(12) 0.0047(10) -0.0007(9) 0.0087(10) C43 0.0386(13) 0.0168(16) 0.0302(12) 0.0025(10) 0.0001(10) -0.0009(10) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 C1 1.779(3) . ? Mn1 C2 1.783(2) . ? Mn1 C3 1.888(2) . ? Mn1 C13 2.145(2) . ? Mn1 C12 2.152(2) . ? Mn1 C11 2.155(2) . ? Mn1 C14 2.157(3) . ? Mn1 C15 2.159(2) . ? Mn2 C7 1.774(2) . ? Mn2 C6 1.795(2) . ? Mn2 C5 2.082(2) . ? Mn2 C43 2.122(3) . ? Mn2 C42 2.138(2) . ? Mn2 C44 2.145(2) . ? Mn2 C41 2.172(2) . ? Mn2 C45 2.176(2) . ? Mn2 C4 2.186(2) . ? O1 C1 1.157(3) . ? O2 C2 1.154(3) . ? O6 C6 1.155(3) . ? O7 C7 1.155(3) . ? C3 C4 1.411(3) . ? C3 C21 1.501(3) . ? C4 C5 1.261(3) . ? C5 C31 1.457(3) . ? C11 C12 1.400(4) . ? C11 C15 1.406(4) . ? C12 C13 1.375(4) . ? C13 C14 1.385(4) . ? C14 C15 1.370(5) . ? C21 C26 1.389(3) . ? C21 C22 1.395(3) . ? C22 C23 1.382(3) . ? C23 C24 1.378(4) . ? C24 C25 1.376(4) . ? C25 C26 1.387(3) . ? C31 C32 1.392(3) . ? C31 C36 1.401(3) . ? C32 C33 1.384(3) . ? C34 C35 1.368(4) . ? C34 C33 1.388(4) . ? C36 C35 1.392(3) . ? C45 C44 1.397(4) . ? C45 C41 1.414(3) . ? C44 C43 1.422(3) . ? C41 C42 1.399(3) . ? C42 C43 1.425(3) . ? 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 C1 Mn1 C2 86.69(11) . . ? C1 Mn1 C3 90.00(10) . . ? C2 Mn1 C3 93.58(10) . . ? C1 Mn1 C13 97.50(11) . . ? C2 Mn1 C13 148.50(11) . . ? C3 Mn1 C13 117.53(10) . . ? C1 Mn1 C12 129.96(12) . . ? C2 Mn1 C12 142.07(12) . . ? C3 Mn1 C12 95.53(9) . . ? C13 Mn1 C12 37.32(11) . . ? C1 Mn1 C11 157.98(11) . . ? C2 Mn1 C11 104.42(11) . . ? C3 Mn1 C11 107.87(10) . . ? C13 Mn1 C11 63.14(11) . . ? C12 Mn1 C11 37.93(11) . . ? C1 Mn1 C14 95.48(12) . . ? C2 Mn1 C14 111.06(11) . . ? C3 Mn1 C14 154.99(10) . . ? C13 Mn1 C14 37.57(11) . . ? C12 Mn1 C14 62.50(10) . . ? C11 Mn1 C14 62.92(12) . . ? C1 Mn1 C15 125.26(12) . . ? C2 Mn1 C15 89.46(10) . . ? C3 Mn1 C15 144.74(12) . . ? C13 Mn1 C15 62.62(11) . . ? C12 Mn1 C15 62.90(10) . . ? C11 Mn1 C15 38.05(12) . . ? C14 Mn1 C15 37.02(12) . . ? C7 Mn2 C6 87.53(10) . . ? C7 Mn2 C5 83.11(10) . . ? C6 Mn2 C5 109.81(10) . . ? C7 Mn2 C43 102.10(11) . . ? C6 Mn2 C43 98.05(10) . . ? C5 Mn2 C43 151.91(8) . . ? C7 Mn2 C42 89.65(10) . . ? C6 Mn2 C42 134.94(10) . . ? C5 Mn2 C42 114.45(9) . . ? C43 Mn2 C42 39.06(9) . . ? C7 Mn2 C44 140.17(11) . . ? C6 Mn2 C44 90.53(10) . . ? C5 Mn2 C44 134.13(9) . . ? C43 Mn2 C44 38.91(9) . . ? C42 Mn2 C44 64.47(9) . . ? C7 Mn2 C41 114.06(9) . . ? C6 Mn2 C41 153.93(9) . . ? C5 Mn2 C41 88.11(9) . . ? C43 Mn2 C41 64.42(9) . . ? C42 Mn2 C41 37.87(9) . . ? C44 Mn2 C41 63.61(9) . . ? C7 Mn2 C45 151.47(10) . . ? C6 Mn2 C45 118.16(9) . . ? C5 Mn2 C45 98.06(9) . . ? C43 Mn2 C45 64.33(10) . . ? C42 Mn2 C45 63.76(9) . . ? C44 Mn2 C45 37.70(9) . . ? C41 Mn2 C45 37.96(9) . . ? C7 Mn2 C4 104.28(10) . . ? C6 Mn2 C4 83.97(9) . . ? C5 Mn2 C4 34.27(8) . . ? C43 Mn2 C4 153.60(8) . . ? C42 Mn2 C4 139.78(8) . . ? C44 Mn2 C4 115.07(9) . . ? C41 Mn2 C4 103.34(9) . . ? C45 Mn2 C4 91.39(9) . . ? O1 C1 Mn1 178.5(2) . . ? O2 C2 Mn1 177.4(2) . . ? C4 C3 C21 112.55(17) . . ? C4 C3 Mn1 123.41(15) . . ? C21 C3 Mn1 124.02(14) . . ? C5 C4 C3 166.7(2) . . ? C5 C4 Mn2 68.35(14) . . ? C3 C4 Mn2 124.93(16) . . ? C4 C5 C31 145.2(2) . . ? C4 C5 Mn2 77.38(15) . . ? C31 C5 Mn2 137.44(17) . . ? O6 C6 Mn2 177.3(2) . . ? O7 C7 Mn2 178.1(2) . . ? C12 C11 C15 106.6(3) . . ? C12 C11 Mn1 70.93(14) . . ? C15 C11 Mn1 71.16(15) . . ? C13 C12 C11 108.5(2) . . ? C13 C12 Mn1 71.05(14) . . ? C11 C12 Mn1 71.14(14) . . ? C12 C13 C14 108.2(3) . . ? C12 C13 Mn1 71.63(15) . . ? C14 C13 Mn1 71.69(15) . . ? C15 C14 C13 108.5(3) . . ? C15 C14 Mn1 71.59(15) . . ? C13 C14 Mn1 70.75(15) . . ? C14 C15 C11 108.3(2) . . ? C14 C15 Mn1 71.39(15) . . ? C11 C15 Mn1 70.79(14) . . ? C26 C21 C22 118.32(19) . . ? C26 C21 C3 121.99(19) . . ? C22 C21 C3 119.69(19) . . ? C23 C22 C21 120.7(2) . . ? C24 C23 C22 120.3(2) . . ? C25 C24 C23 119.6(2) . . ? C24 C25 C26 120.4(2) . . ? C25 C26 C21 120.5(2) . . ? C32 C31 C36 118.7(2) . . ? C32 C31 C5 120.0(2) . . ? C36 C31 C5 121.3(2) . . ? C33 C32 C31 121.0(2) . . ? C35 C34 C33 119.7(2) . . ? C35 C36 C31 119.6(3) . . ? C32 C33 C34 119.8(3) . . ? C34 C35 C36 121.2(2) . . ? C44 C45 C41 108.1(2) . . ? C44 C45 Mn2 69.94(12) . . ? C41 C45 Mn2 70.85(12) . . ? C45 C44 C43 108.6(2) . . ? C45 C44 Mn2 72.35(13) . . ? C43 C44 Mn2 69.67(13) . . ? C42 C41 C45 108.2(2) . . ? C42 C41 Mn2 69.77(13) . . ? C45 C41 Mn2 71.19(12) . . ? C41 C42 C43 108.3(2) . . ? C41 C42 Mn2 72.36(13) . . ? C43 C42 Mn2 69.86(13) . . ? C44 C43 C42 106.8(2) . . ? C44 C43 Mn2 71.41(14) . . ? C42 C43 Mn2 71.08(14) . . ?