Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'J.Chem.Soc., Dalton Trans' loop_ _publ_author_name 'de Lazaro Casagrande Junior, Osvaldo' 'Elton L. S. Gomes' 'Jairton Dupont' 'Robert Burrow' _publ_contact_author_name 'Dr Osavaldo L Casagrande' _publ_contact_author_address ; Dr Osavaldo L Casagrande Laboratorio de Catalise Molecular, Inst de Quimica UFRGS Av. Bento Goncalves 9500 Porto Alegre RS 91509-900 BRAZIL ; _publ_contact_author_email 'osvaldo@iq.ufrgs.br' data_98140 _database_code_CSD 154135 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C21 H15 Co2 Cr N O9' _chemical_formula_weight 595.20 _chemical_melting_point ? _chemical_compound_source ; Prof. O. Casagrande - UFRGS, Porto Alegre, BR ; loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cr' 'Cr' 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.2527(1) _cell_length_b 16.0306(1) _cell_length_c 18.2571(3) _cell_angle_alpha 90.00 _cell_angle_beta 99.807(1) _cell_angle_gamma 90.00 _cell_volume 2380.04(5) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.661 _exptl_crystal_density_method ? _exptl_crystal_F_000 1192 _exptl_absorpt_coefficient_mu 1.876 _exptl_absorpt_correction_type 'SADABS (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.822 _exptl_absorpt_correction_T_max 1.000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11706 _diffrn_reflns_av_R_equivalents 0.822 _diffrn_reflns_av_sigmaI/netI 0.0422 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 25.04 _reflns_number_total 4181 _reflns_number_observed 3380 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme ; calc w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+1.8209P] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4181 _refine_ls_number_parameters 310 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0494 _refine_ls_R_factor_obs 0.0338 _refine_ls_wR_factor_all 0.0690 _refine_ls_wR_factor_obs 0.0640 _refine_ls_goodness_of_fit_all 1.030 _refine_ls_goodness_of_fit_obs 1.073 _refine_ls_restrained_S_all 1.030 _refine_ls_restrained_S_obs 1.073 _refine_ls_shift/esd_max -0.004 _refine_ls_shift/esd_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Cr1 Cr 0.49534(6) 0.61421(3) 0.25650(2) 0.02046(12) Uani 1 d . . Co1 Co 0.12738(5) 0.64153(2) 0.03407(2) 0.02470(11) Uani 1 d . . Co2 Co 0.25062(5) 0.77778(2) 0.01229(2) 0.02504(11) Uani 1 d . . N1 N 0.1201(3) 0.8487(2) 0.19013(14) 0.0325(6) Uani 1 d . . C1 C 0.0980(5) 0.9305(2) 0.1540(2) 0.0470(9) Uani 1 d . . H1A H 0.1759(19) 0.9704(4) 0.1813(8) 0.070 Uiso 1 calc R . H1B H -0.0146(9) 0.9500(7) 0.1537(11) 0.070 Uiso 1 calc R . H1C H 0.1181(28) 0.9258(4) 0.1027(5) 0.070 Uiso 1 calc R . C2 C 0.0732(5) 0.8530(2) 0.2640(2) 0.0494(10) Uani 1 d . . H2A H 0.1425(20) 0.8941(11) 0.2944(5) 0.074 Uiso 1 calc R . H2B H 0.0881(29) 0.7982(4) 0.2879(6) 0.074 Uiso 1 calc R . H2C H -0.0423(9) 0.8698(15) 0.2590(2) 0.074 Uiso 1 calc R . C3 C 0.0327(4) 0.7807(2) 0.14551(15) 0.0247(7) Uani 1 d . . H3A H 0.0179(4) 0.7356(2) 0.18168(15) 0.030 Uiso 1 calc R . C4 C -0.1400(4) 0.8014(2) 0.1044(2) 0.0361(8) Uani 1 d . . H4A H -0.2046(9) 0.8260(11) 0.1392(3) 0.054 Uiso 1 calc R . H4B H -0.1938(10) 0.7502(3) 0.0832(9) 0.054 Uiso 1 calc R . H4C H -0.1322(4) 0.8412(10) 0.0644(7) 0.054 Uiso 1 calc R . C5 C 0.1443(3) 0.7444(2) 0.09597(14) 0.0206(6) Uani 1 d . . C6 C 0.2905(3) 0.7058(2) 0.10092(14) 0.0188(6) Uani 1 d . . C7 C 0.4425(3) 0.6895(2) 0.15199(14) 0.0192(6) Uani 1 d . . C8 C 0.5472(4) 0.6228(2) 0.14171(15) 0.0242(7) Uani 1 d . . H8A H 0.5054(4) 0.5780(2) 0.10525(15) 0.029 Uiso 1 calc R . C9 C 0.6970(4) 0.6103(2) 0.1908(2) 0.0299(7) Uani 1 d . . H9A H 0.7596(4) 0.5573(2) 0.1880(2) 0.036 Uiso 1 calc R . C10 C 0.7422(4) 0.6643(2) 0.2510(2) 0.0290(7) Uani 1 d . . H10A H 0.8369(4) 0.6494(2) 0.2907(2) 0.035 Uiso 1 calc R . C11 C 0.6385(4) 0.7315(2) 0.2623(2) 0.0267(7) Uani 1 d . . H11A H 0.6607(4) 0.7631(2) 0.3101(2) 0.032 Uiso 1 calc R . C12 C 0.4901(3) 0.7436(2) 0.21420(14) 0.0207(6) Uani 1 d . . H12A H 0.4081(3) 0.7839(2) 0.22829(14) 0.025 Uiso 1 calc R . C13 C 0.4538(4) 0.5020(2) 0.2428(2) 0.0359(8) Uani 1 d . . O13 O 0.4244(4) 0.4320(2) 0.2327(2) 0.0628(8) Uani 1 d . . C14 C 0.5621(4) 0.5983(2) 0.3576(2) 0.0298(7) Uani 1 d . . O14 O 0.6023(3) 0.5907(2) 0.42094(12) 0.0459(6) Uani 1 d . . C15 C 0.2846(4) 0.6245(2) 0.2753(2) 0.0277(7) Uani 1 d . . O15 O 0.1528(3) 0.6294(2) 0.28814(13) 0.0461(6) Uani 1 d . . C16 C 0.0729(4) 0.5669(2) 0.0992(2) 0.0319(8) Uani 1 d . . O16 O 0.0429(3) 0.51941(15) 0.14062(13) 0.0458(6) Uani 1 d . . C17 C -0.0653(5) 0.6553(2) -0.0289(2) 0.0439(9) Uani 1 d . . O17 O -0.1854(4) 0.6657(2) -0.0685(2) 0.0769(9) Uani 1 d . . C18 C 0.2444(4) 0.5734(2) -0.0163(2) 0.0346(8) Uani 1 d . . O18 O 0.3191(3) 0.5297(2) -0.04678(14) 0.0569(7) Uani 1 d . . C19 C 0.3897(4) 0.8593(2) 0.0522(2) 0.0332(8) Uani 1 d . . O19 O 0.4813(3) 0.9068(2) 0.08011(14) 0.0491(7) Uani 1 d . . C20 C 0.0843(5) 0.8370(2) -0.0433(2) 0.0400(9) Uani 1 d . . O20 O -0.0198(3) 0.8753(2) -0.07518(13) 0.0623(8) Uani 1 d . . C21 C 0.3729(4) 0.7382(2) -0.0543(2) 0.0348(8) Uani 1 d . . O21 O 0.4463(3) 0.7105(2) -0.09553(14) 0.0548(7) Uani 1 d . . 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 Cr1 0.0202(3) 0.0210(3) 0.0200(2) 0.0018(2) 0.0030(2) 0.0024(2) Co1 0.0224(2) 0.0278(2) 0.0225(2) -0.0047(2) 0.0001(2) 0.0006(2) Co2 0.0267(2) 0.0286(2) 0.0201(2) 0.0044(2) 0.0046(2) 0.0042(2) N1 0.033(2) 0.030(2) 0.0354(15) -0.0094(12) 0.0094(12) 0.0046(12) C1 0.052(2) 0.028(2) 0.065(2) -0.005(2) 0.022(2) -0.002(2) C2 0.064(3) 0.047(2) 0.037(2) -0.015(2) 0.009(2) 0.005(2) C3 0.025(2) 0.028(2) 0.0218(15) 0.0009(13) 0.0052(12) 0.0064(13) C4 0.029(2) 0.043(2) 0.037(2) 0.002(2) 0.0080(15) 0.0056(15) C5 0.024(2) 0.0189(15) 0.0178(14) -0.0013(12) 0.0009(12) -0.0019(12) C6 0.025(2) 0.0156(14) 0.0160(13) 0.0013(11) 0.0035(12) -0.0021(12) C7 0.019(2) 0.0205(15) 0.0183(14) 0.0029(12) 0.0051(12) -0.0002(12) C8 0.025(2) 0.027(2) 0.0212(15) 0.0001(12) 0.0066(13) 0.0035(13) C9 0.024(2) 0.038(2) 0.029(2) 0.0064(14) 0.0085(14) 0.0105(14) C10 0.019(2) 0.044(2) 0.024(2) 0.0101(14) 0.0029(13) -0.0021(14) C11 0.029(2) 0.029(2) 0.0219(15) -0.0007(13) 0.0038(13) -0.0078(13) C12 0.023(2) 0.0190(15) 0.0200(14) -0.0009(12) 0.0048(12) -0.0030(12) C13 0.037(2) 0.036(2) 0.032(2) 0.003(2) -0.0017(15) 0.004(2) O13 0.088(2) 0.0229(15) 0.073(2) -0.0025(13) 0.001(2) -0.0039(14) C14 0.028(2) 0.032(2) 0.030(2) 0.0031(14) 0.0072(14) 0.0005(14) O14 0.053(2) 0.058(2) 0.0244(13) 0.0073(11) 0.0004(11) -0.0009(13) C15 0.030(2) 0.027(2) 0.026(2) 0.0063(13) 0.0046(13) 0.0015(14) O15 0.0275(14) 0.062(2) 0.0521(15) 0.0117(12) 0.0178(12) 0.0061(12) C16 0.028(2) 0.031(2) 0.037(2) -0.009(2) 0.0031(15) -0.0010(14) O16 0.051(2) 0.0394(15) 0.0487(15) 0.0044(12) 0.0127(13) -0.0123(12) C17 0.038(2) 0.049(2) 0.041(2) -0.006(2) -0.004(2) 0.004(2) O17 0.049(2) 0.099(3) 0.068(2) -0.003(2) -0.030(2) 0.008(2) C18 0.035(2) 0.037(2) 0.030(2) -0.006(2) -0.0009(15) -0.005(2) O18 0.055(2) 0.059(2) 0.059(2) -0.0311(14) 0.0188(14) 0.0044(14) C19 0.039(2) 0.032(2) 0.030(2) 0.0080(15) 0.011(2) 0.005(2) O19 0.053(2) 0.0396(15) 0.055(2) -0.0065(12) 0.0088(13) -0.0122(13) C20 0.042(2) 0.054(2) 0.025(2) 0.011(2) 0.010(2) 0.010(2) O20 0.051(2) 0.095(2) 0.0409(15) 0.0272(15) 0.0063(13) 0.035(2) C21 0.039(2) 0.036(2) 0.030(2) 0.0074(15) 0.009(2) -0.001(2) O21 0.063(2) 0.057(2) 0.053(2) -0.0018(13) 0.0362(15) 0.0054(14) _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 Cr1 C15 1.837(3) . ? Cr1 C13 1.841(4) . ? Cr1 C14 1.852(3) . ? Cr1 C10 2.207(3) . ? Cr1 C12 2.212(3) . ? Cr1 C8 2.213(3) . ? Cr1 C9 2.212(3) . ? Cr1 C11 2.213(3) . ? Cr1 C7 2.237(3) . ? Co1 C16 1.797(4) . ? Co1 C18 1.810(4) . ? Co1 C17 1.810(4) . ? Co1 C6 1.950(3) . ? Co1 C5 1.991(3) . ? Co1 Co2 2.4701(6) . ? Co2 C19 1.808(4) . ? Co2 C21 1.821(3) . ? Co2 C20 1.828(4) . ? Co2 C5 1.961(3) . ? Co2 C6 1.969(3) . ? N1 C2 1.467(4) . ? N1 C1 1.466(4) . ? N1 C3 1.474(4) . ? C3 C5 1.513(4) . ? C3 C4 1.530(4) . ? C5 C6 1.345(4) . ? C6 C7 1.454(4) . ? C7 C8 1.407(4) . ? C7 C12 1.430(4) . ? C8 C9 1.412(4) . ? C9 C10 1.399(4) . ? C10 C11 1.412(4) . ? C11 C12 1.394(4) . ? C13 O13 1.156(4) . ? C14 O14 1.153(3) . ? C15 O15 1.153(4) . ? C16 O16 1.130(4) . ? C17 O17 1.136(4) . ? C18 O18 1.139(4) . ? C19 O19 1.132(4) . ? C20 O20 1.133(4) . ? C21 O21 1.134(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C15 Cr1 C13 87.29(14) . . ? C15 Cr1 C14 87.51(13) . . ? C13 Cr1 C14 90.99(14) . . ? C15 Cr1 C10 152.43(13) . . ? C13 Cr1 C10 120.07(14) . . ? C14 Cr1 C10 88.58(12) . . ? C15 Cr1 C12 91.05(12) . . ? C13 Cr1 C12 151.35(12) . . ? C14 Cr1 C12 117.52(12) . . ? C10 Cr1 C12 66.81(11) . . ? C15 Cr1 C8 120.87(12) . . ? C13 Cr1 C8 89.67(13) . . ? C14 Cr1 C8 151.60(13) . . ? C10 Cr1 C8 66.77(11) . . ? C12 Cr1 C8 66.80(10) . . ? C15 Cr1 C9 158.07(12) . . ? C13 Cr1 C9 92.22(14) . . ? C14 Cr1 C9 114.41(12) . . ? C10 Cr1 C9 36.90(11) . . ? C12 Cr1 C9 78.97(11) . . ? C8 Cr1 C9 37.21(11) . . ? C15 Cr1 C11 115.45(12) . . ? C13 Cr1 C11 157.26(13) . . ? C14 Cr1 C11 90.21(12) . . ? C10 Cr1 C11 37.26(11) . . ? C12 Cr1 C11 36.71(10) . . ? C8 Cr1 C11 78.72(11) . . ? C9 Cr1 C11 66.73(11) . . ? C15 Cr1 C7 93.31(11) . . ? C13 Cr1 C7 114.03(12) . . ? C14 Cr1 C7 154.97(12) . . ? C10 Cr1 C7 79.18(10) . . ? C12 Cr1 C7 37.49(10) . . ? C8 Cr1 C7 36.85(10) . . ? C9 Cr1 C7 66.91(10) . . ? C11 Cr1 C7 66.87(10) . . ? C16 Co1 C18 98.60(14) . . ? C16 Co1 C17 102.1(2) . . ? C18 Co1 C17 103.77(15) . . ? C16 Co1 C6 99.29(12) . . ? C18 Co1 C6 105.41(13) . . ? C17 Co1 C6 140.47(14) . . ? C16 Co1 C5 100.22(12) . . ? C18 Co1 C5 142.81(13) . . ? C17 Co1 C5 103.23(14) . . ? C6 Co1 C5 39.89(11) . . ? C16 Co1 Co2 148.39(10) . . ? C18 Co1 Co2 100.48(10) . . ? C17 Co1 Co2 97.56(12) . . ? C6 Co1 Co2 51.27(8) . . ? C5 Co1 Co2 50.79(8) . . ? C19 Co2 C21 97.72(15) . . ? C19 Co2 C20 102.3(2) . . ? C21 Co2 C20 105.03(14) . . ? C19 Co2 C5 102.77(12) . . ? C21 Co2 C5 142.88(13) . . ? C20 Co2 C5 100.41(13) . . ? C19 Co2 C6 94.99(12) . . ? C21 Co2 C6 108.10(13) . . ? C20 Co2 C6 139.91(13) . . ? C5 Co2 C6 40.02(11) . . ? C19 Co2 Co1 145.56(10) . . ? C21 Co2 Co1 95.16(10) . . ? C20 Co2 Co1 104.92(12) . . ? C5 Co2 Co1 51.85(8) . . ? C6 Co2 Co1 50.59(8) . . ? C2 N1 C1 109.8(3) . . ? C2 N1 C3 111.3(3) . . ? C1 N1 C3 113.7(3) . . ? N1 C3 C5 108.9(2) . . ? N1 C3 C4 116.0(2) . . ? C5 C3 C4 113.6(2) . . ? C6 C5 C3 140.1(3) . . ? C6 C5 Co2 70.3(2) . . ? C3 C5 Co2 139.4(2) . . ? C6 C5 Co1 68.4(2) . . ? C3 C5 Co1 131.8(2) . . ? Co2 C5 Co1 77.37(9) . . ? C5 C6 C7 142.4(2) . . ? C5 C6 Co1 71.7(2) . . ? C7 C6 Co1 137.3(2) . . ? C5 C6 Co2 69.7(2) . . ? C7 C6 Co2 129.6(2) . . ? Co1 C6 Co2 78.14(10) . . ? C8 C7 C12 118.3(3) . . ? C8 C7 C6 122.2(2) . . ? C12 C7 C6 119.4(2) . . ? C8 C7 Cr1 70.7(2) . . ? C12 C7 Cr1 70.28(15) . . ? C6 C7 Cr1 131.7(2) . . ? C7 C8 C9 121.0(3) . . ? C7 C8 Cr1 72.5(2) . . ? C9 C8 Cr1 71.4(2) . . ? C10 C9 C8 119.9(3) . . ? C10 C9 Cr1 71.4(2) . . ? C8 C9 Cr1 71.4(2) . . ? C9 C10 C11 120.0(3) . . ? C9 C10 Cr1 71.7(2) . . ? C11 C10 Cr1 71.6(2) . . ? C12 C11 C10 120.2(3) . . ? C12 C11 Cr1 71.6(2) . . ? C10 C11 Cr1 71.1(2) . . ? C11 C12 C7 120.6(3) . . ? C11 C12 Cr1 71.7(2) . . ? C7 C12 Cr1 72.24(15) . . ? O13 C13 Cr1 178.2(3) . . ? O14 C14 Cr1 178.1(3) . . ? O15 C15 Cr1 178.4(3) . . ? O16 C16 Co1 178.2(3) . . ? O17 C17 Co1 178.5(4) . . ? O18 C18 Co1 178.7(3) . . ? O19 C19 Co2 175.8(3) . . ? O20 C20 Co2 177.2(3) . . ? O21 C21 Co2 177.2(3) . . ? 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 C16 Co1 Co2 C19 22.3(3) . . . . ? C18 Co1 Co2 C19 -103.9(2) . . . . ? C17 Co1 Co2 C19 150.5(2) . . . . ? C6 Co1 Co2 C19 -2.5(2) . . . . ? C5 Co1 Co2 C19 49.6(2) . . . . ? C16 Co1 Co2 C21 134.0(2) . . . . ? C18 Co1 Co2 C21 7.82(15) . . . . ? C17 Co1 Co2 C21 -97.8(2) . . . . ? C6 Co1 Co2 C21 109.24(15) . . . . ? C5 Co1 Co2 C21 161.29(15) . . . . ? C16 Co1 Co2 C20 -118.9(2) . . . . ? C18 Co1 Co2 C20 114.90(14) . . . . ? C17 Co1 Co2 C20 9.3(2) . . . . ? C6 Co1 Co2 C20 -143.68(14) . . . . ? C5 Co1 Co2 C20 -91.63(15) . . . . ? C16 Co1 Co2 C5 -27.3(2) . . . . ? C18 Co1 Co2 C5 -153.47(15) . . . . ? C17 Co1 Co2 C5 100.9(2) . . . . ? C6 Co1 Co2 C5 -52.05(14) . . . . ? C5 Co1 Co2 C5 0.0 . . . . ? C16 Co1 Co2 C6 24.8(2) . . . . ? C18 Co1 Co2 C6 -101.42(14) . . . . ? C17 Co1 Co2 C6 153.0(2) . . . . ? C6 Co1 Co2 C6 0.0 . . . . ? C5 Co1 Co2 C6 52.05(14) . . . . ? C2 N1 C3 C5 -146.3(3) . . . . ? C1 N1 C3 C5 89.1(3) . . . . ? C2 N1 C3 C4 84.0(3) . . . . ? C1 N1 C3 C4 -40.6(3) . . . . ? N1 C3 C5 C6 61.0(5) . . . . ? C4 C3 C5 C6 -168.1(3) . . . . ? N1 C3 C5 Co2 -65.1(4) . . . . ? C4 C3 C5 Co2 65.9(4) . . . . ? N1 C3 C5 Co1 168.5(2) . . . . ? C4 C3 C5 Co1 -60.5(4) . . . . ? C19 Co2 C5 C6 -82.5(2) . . . . ? C21 Co2 C5 C6 39.4(3) . . . . ? C20 Co2 C5 C6 172.2(2) . . . . ? C6 Co2 C5 C6 0.0 . . . . ? Co1 Co2 C5 C6 71.3(2) . . . . ? C19 Co2 C5 C3 64.1(3) . . . . ? C21 Co2 C5 C3 -174.0(3) . . . . ? C20 Co2 C5 C3 -41.2(3) . . . . ? C6 Co2 C5 C3 146.6(4) . . . . ? Co1 Co2 C5 C3 -142.1(4) . . . . ? C19 Co2 C5 Co1 -153.80(12) . . . . ? C21 Co2 C5 Co1 -32.0(2) . . . . ? C20 Co2 C5 Co1 100.87(13) . . . . ? C6 Co2 C5 Co1 -71.3(2) . . . . ? Co1 Co2 C5 Co1 0.0 . . . . ? C16 Co1 C5 C6 92.3(2) . . . . ? C18 Co1 C5 C6 -27.0(3) . . . . ? C17 Co1 C5 C6 -162.6(2) . . . . ? C6 Co1 C5 C6 0.0 . . . . ? Co2 Co1 C5 C6 -73.6(2) . . . . ? C16 Co1 C5 C3 -46.6(3) . . . . ? C18 Co1 C5 C3 -165.8(2) . . . . ? C17 Co1 C5 C3 58.6(3) . . . . ? C6 Co1 C5 C3 -138.9(3) . . . . ? Co2 Co1 C5 C3 147.6(3) . . . . ? C16 Co1 C5 Co2 165.87(12) . . . . ? C18 Co1 C5 Co2 46.6(2) . . . . ? C17 Co1 C5 Co2 -89.00(14) . . . . ? C6 Co1 C5 Co2 73.6(2) . . . . ? Co2 Co1 C5 Co2 0.0 . . . . ? C3 C5 C6 C7 -16.8(7) . . . . ? Co2 C5 C6 C7 129.2(4) . . . . ? Co1 C5 C6 C7 -147.0(4) . . . . ? C3 C5 C6 Co1 130.2(4) . . . . ? Co2 C5 C6 Co1 -83.79(7) . . . . ? Co1 C5 C6 Co1 0.0 . . . . ? C3 C5 C6 Co2 -146.0(4) . . . . ? Co2 C5 C6 Co2 0.0 . . . . ? Co1 C5 C6 Co2 83.79(7) . . . . ? C16 Co1 C6 C5 -94.8(2) . . . . ? C18 Co1 C6 C5 163.5(2) . . . . ? C17 Co1 C6 C5 27.3(3) . . . . ? C5 Co1 C6 C5 0.0 . . . . ? Co2 Co1 C6 C5 72.3(2) . . . . ? C16 Co1 C6 C7 55.8(3) . . . . ? C18 Co1 C6 C7 -45.9(3) . . . . ? C17 Co1 C6 C7 177.9(3) . . . . ? C5 Co1 C6 C7 150.6(4) . . . . ? Co2 Co1 C6 C7 -137.1(3) . . . . ? C16 Co1 C6 Co2 -167.14(11) . . . . ? C18 Co1 C6 Co2 91.20(13) . . . . ? C17 Co1 C6 Co2 -45.0(2) . . . . ? C5 Co1 C6 Co2 -72.3(2) . . . . ? Co2 Co1 C6 Co2 0.0 . . . . ? C19 Co2 C6 C5 103.9(2) . . . . ? C21 Co2 C6 C5 -156.2(2) . . . . ? C20 Co2 C6 C5 -12.0(3) . . . . ? C5 Co2 C6 C5 0.0 . . . . ? Co1 Co2 C6 C5 -74.6(2) . . . . ? C19 Co2 C6 C7 -38.2(3) . . . . ? C21 Co2 C6 C7 61.6(3) . . . . ? C20 Co2 C6 C7 -154.1(3) . . . . ? C5 Co2 C6 C7 -142.1(3) . . . . ? Co1 Co2 C6 C7 143.2(3) . . . . ? C19 Co2 C6 Co1 178.59(12) . . . . ? C21 Co2 C6 Co1 -81.60(13) . . . . ? C20 Co2 C6 Co1 62.7(2) . . . . ? C5 Co2 C6 Co1 74.6(2) . . . . ? Co1 Co2 C6 Co1 0.0 . . . . ? C5 C6 C7 C8 159.0(4) . . . . ? Co1 C6 C7 C8 28.8(4) . . . . ? Co2 C6 C7 C8 -91.5(3) . . . . ? C5 C6 C7 C12 -22.2(5) . . . . ? Co1 C6 C7 C12 -152.4(2) . . . . ? Co2 C6 C7 C12 87.4(3) . . . . ? C5 C6 C7 Cr1 66.9(5) . . . . ? Co1 C6 C7 Cr1 -63.4(4) . . . . ? Co2 C6 C7 Cr1 176.43(14) . . . . ? C15 Cr1 C7 C8 -141.3(2) . . . . ? C13 Cr1 C7 C8 -52.7(2) . . . . ? C14 Cr1 C7 C8 127.5(3) . . . . ? C10 Cr1 C7 C8 65.5(2) . . . . ? C12 Cr1 C7 C8 131.3(3) . . . . ? C8 Cr1 C7 C8 0.000(1) . . . . ? C9 Cr1 C7 C8 29.0(2) . . . . ? C11 Cr1 C7 C8 102.4(2) . . . . ? C15 Cr1 C7 C12 87.4(2) . . . . ? C13 Cr1 C7 C12 175.9(2) . . . . ? C14 Cr1 C7 C12 -3.8(4) . . . . ? C10 Cr1 C7 C12 -65.8(2) . . . . ? C12 Cr1 C7 C12 0.000(1) . . . . ? C8 Cr1 C7 C12 -131.3(3) . . . . ? C9 Cr1 C7 C12 -102.4(2) . . . . ? C11 Cr1 C7 C12 -28.9(2) . . . . ? C15 Cr1 C7 C6 -24.9(3) . . . . ? C13 Cr1 C7 C6 63.6(3) . . . . ? C14 Cr1 C7 C6 -116.1(3) . . . . ? C10 Cr1 C7 C6 -178.1(3) . . . . ? C12 Cr1 C7 C6 -112.3(3) . . . . ? C8 Cr1 C7 C6 116.4(3) . . . . ? C9 Cr1 C7 C6 145.3(3) . . . . ? C11 Cr1 C7 C6 -141.2(3) . . . . ? C12 C7 C8 C9 -1.1(4) . . . . ? C6 C7 C8 C9 177.7(3) . . . . ? Cr1 C7 C8 C9 -54.5(2) . . . . ? C12 C7 C8 Cr1 53.4(2) . . . . ? C6 C7 C8 Cr1 -127.7(2) . . . . ? Cr1 C7 C8 Cr1 0.0 . . . . ? C15 Cr1 C8 C7 46.7(2) . . . . ? C13 Cr1 C8 C7 133.4(2) . . . . ? C14 Cr1 C8 C7 -135.1(3) . . . . ? C10 Cr1 C8 C7 -103.4(2) . . . . ? C12 Cr1 C8 C7 -29.8(2) . . . . ? C9 Cr1 C8 C7 -132.5(3) . . . . ? C11 Cr1 C8 C7 -66.3(2) . . . . ? C7 Cr1 C8 C7 0.000(1) . . . . ? C15 Cr1 C8 C9 179.2(2) . . . . ? C13 Cr1 C8 C9 -94.1(2) . . . . ? C14 Cr1 C8 C9 -2.6(3) . . . . ? C10 Cr1 C8 C9 29.1(2) . . . . ? C12 Cr1 C8 C9 102.7(2) . . . . ? C9 Cr1 C8 C9 0.0 . . . . ? C11 Cr1 C8 C9 66.2(2) . . . . ? C7 Cr1 C8 C9 132.5(3) . . . . ? C7 C8 C9 C10 0.6(4) . . . . ? Cr1 C8 C9 C10 -54.4(2) . . . . ? C7 C8 C9 Cr1 55.1(2) . . . . ? Cr1 C8 C9 Cr1 0.0 . . . . ? C15 Cr1 C9 C10 130.2(3) . . . . ? C13 Cr1 C9 C10 -141.6(2) . . . . ? C14 Cr1 C9 C10 -49.5(2) . . . . ? C10 Cr1 C9 C10 0.0 . . . . ? C12 Cr1 C9 C10 65.9(2) . . . . ? C8 Cr1 C9 C10 131.9(3) . . . . ? C11 Cr1 C9 C10 29.5(2) . . . . ? C7 Cr1 C9 C10 103.2(2) . . . . ? C15 Cr1 C9 C8 -1.7(4) . . . . ? C13 Cr1 C9 C8 86.5(2) . . . . ? C14 Cr1 C9 C8 178.6(2) . . . . ? C10 Cr1 C9 C8 -131.9(3) . . . . ? C12 Cr1 C9 C8 -66.0(2) . . . . ? C8 Cr1 C9 C8 0.0 . . . . ? C11 Cr1 C9 C8 -102.4(2) . . . . ? C7 Cr1 C9 C8 -28.7(2) . . . . ? C8 C9 C10 C11 -0.5(4) . . . . ? Cr1 C9 C10 C11 -55.0(2) . . . . ? C8 C9 C10 Cr1 54.5(2) . . . . ? Cr1 C9 C10 Cr1 0.0 . . . . ? C15 Cr1 C10 C9 -141.9(3) . . . . ? C13 Cr1 C10 C9 45.8(2) . . . . ? C14 Cr1 C10 C9 136.2(2) . . . . ? C12 Cr1 C10 C9 -102.9(2) . . . . ? C8 Cr1 C10 C9 -29.3(2) . . . . ? C9 Cr1 C10 C9 0.0 . . . . ? C11 Cr1 C10 C9 -131.6(3) . . . . ? C7 Cr1 C10 C9 -65.8(2) . . . . ? C15 Cr1 C10 C11 -10.3(3) . . . . ? C13 Cr1 C10 C11 177.5(2) . . . . ? C14 Cr1 C10 C11 -92.2(2) . . . . ? C12 Cr1 C10 C11 28.7(2) . . . . ? C8 Cr1 C10 C11 102.3(2) . . . . ? C9 Cr1 C10 C11 131.6(3) . . . . ? C11 Cr1 C10 C11 0.0 . . . . ? C7 Cr1 C10 C11 65.8(2) . . . . ? C9 C10 C11 C12 0.9(4) . . . . ? Cr1 C10 C11 C12 -54.1(2) . . . . ? C9 C10 C11 Cr1 55.0(2) . . . . ? Cr1 C10 C11 Cr1 0.0 . . . . ? C15 Cr1 C11 C12 -52.8(2) . . . . ? C13 Cr1 C11 C12 126.7(3) . . . . ? C14 Cr1 C11 C12 -140.2(2) . . . . ? C10 Cr1 C11 C12 132.4(2) . . . . ? C12 Cr1 C11 C12 0.0 . . . . ? C8 Cr1 C11 C12 66.1(2) . . . . ? C9 Cr1 C11 C12 103.2(2) . . . . ? C7 Cr1 C11 C12 29.5(2) . . . . ? C15 Cr1 C11 C10 174.7(2) . . . . ? C13 Cr1 C11 C10 -5.7(4) . . . . ? C14 Cr1 C11 C10 87.4(2) . . . . ? C10 Cr1 C11 C10 0.0 . . . . ? C12 Cr1 C11 C10 -132.4(2) . . . . ? C8 Cr1 C11 C10 -66.3(2) . . . . ? C9 Cr1 C11 C10 -29.3(2) . . . . ? C7 Cr1 C11 C10 -103.0(2) . . . . ? C10 C11 C12 C7 -1.4(4) . . . . ? Cr1 C11 C12 C7 -55.3(2) . . . . ? C10 C11 C12 Cr1 53.9(2) . . . . ? Cr1 C11 C12 Cr1 0.0 . . . . ? C8 C7 C12 C11 1.5(4) . . . . ? C6 C7 C12 C11 -177.4(2) . . . . ? Cr1 C7 C12 C11 55.1(2) . . . . ? C8 C7 C12 Cr1 -53.6(2) . . . . ? C6 C7 C12 Cr1 127.5(2) . . . . ? Cr1 C7 C12 Cr1 0.0 . . . . ? C15 Cr1 C12 C11 134.0(2) . . . . ? C13 Cr1 C12 C11 -139.7(3) . . . . ? C14 Cr1 C12 C11 46.2(2) . . . . ? C10 Cr1 C12 C11 -29.1(2) . . . . ? C8 Cr1 C12 C11 -102.6(2) . . . . ? C9 Cr1 C12 C11 -65.7(2) . . . . ? C11 Cr1 C12 C11 0.0 . . . . ? C7 Cr1 C12 C11 -132.0(2) . . . . ? C15 Cr1 C12 C7 -94.1(2) . . . . ? C13 Cr1 C12 C7 -7.8(3) . . . . ? C14 Cr1 C12 C7 178.2(2) . . . . ? C10 Cr1 C12 C7 102.9(2) . . . . ? C8 Cr1 C12 C7 29.3(2) . . . . ? C9 Cr1 C12 C7 66.3(2) . . . . ? C11 Cr1 C12 C7 132.0(2) . . . . ? C7 Cr1 C12 C7 0.000(1) . . . . ? C15 Cr1 C13 O13 62.0(97) . . . . ? C14 Cr1 C13 O13 149.5(97) . . . . ? C10 Cr1 C13 O13 -121.6(96) . . . . ? C12 Cr1 C13 O13 -25.2(98) . . . . ? C8 Cr1 C13 O13 -58.9(97) . . . . ? C9 Cr1 C13 O13 -96.1(97) . . . . ? C11 Cr1 C13 O13 -117.6(96) . . . . ? C7 Cr1 C13 O13 -30.4(97) . . . . ? C15 Cr1 C14 O14 -64.8(83) . . . . ? C13 Cr1 C14 O14 -152.0(83) . . . . ? C10 Cr1 C14 O14 87.9(83) . . . . ? C12 Cr1 C14 O14 25.1(83) . . . . ? C8 Cr1 C14 O14 116.9(82) . . . . ? C9 Cr1 C14 O14 115.1(83) . . . . ? C11 Cr1 C14 O14 50.7(83) . . . . ? C7 Cr1 C14 O14 27.7(84) . . . . ? C13 Cr1 C15 O15 45.7(106) . . . . ? C14 Cr1 C15 O15 -45.4(106) . . . . ? C10 Cr1 C15 O15 -127.6(105) . . . . ? C12 Cr1 C15 O15 -162.9(106) . . . . ? C8 Cr1 C15 O15 133.7(106) . . . . ? C9 Cr1 C15 O15 134.9(105) . . . . ? C11 Cr1 C15 O15 -134.5(106) . . . . ? C7 Cr1 C15 O15 159.6(106) . . . . ? C18 Co1 C16 O16 52.6(86) . . . . ? C17 Co1 C16 O16 158.8(86) . . . . ? C6 Co1 C16 O16 -54.6(86) . . . . ? C5 Co1 C16 O16 -95.1(86) . . . . ? Co2 Co1 C16 O16 -74.0(86) . . . . ? C16 Co1 C17 O17 144.4(131) . . . . ? C18 Co1 C17 O17 -113.5(131) . . . . ? C6 Co1 C17 O17 23.1(132) . . . . ? C5 Co1 C17 O17 40.7(132) . . . . ? Co2 Co1 C17 O17 -10.7(131) . . . . ? C16 Co1 C18 O18 -34.1(131) . . . . ? C17 Co1 C18 O18 -138.9(131) . . . . ? C6 Co1 C18 O18 68.1(131) . . . . ? C5 Co1 C18 O18 85.7(131) . . . . ? Co2 Co1 C18 O18 120.6(131) . . . . ? C21 Co2 C19 O19 -88.1(41) . . . . ? C20 Co2 C19 O19 164.5(41) . . . . ? C5 Co2 C19 O19 60.7(41) . . . . ? C6 Co2 C19 O19 20.9(41) . . . . ? Co1 Co2 C19 O19 22.8(42) . . . . ? C19 Co2 C20 O20 -57.9(71) . . . . ? C21 Co2 C20 O20 -159.5(71) . . . . ? C5 Co2 C20 O20 47.8(72) . . . . ? C6 Co2 C20 O20 55.5(72) . . . . ? Co1 Co2 C20 O20 100.8(71) . . . . ? C19 Co2 C21 O21 150.7(62) . . . . ? C20 Co2 C21 O21 -104.3(62) . . . . ? C5 Co2 C21 O21 27.4(64) . . . . ? C6 Co2 C21 O21 52.8(63) . . . . ? Co1 Co2 C21 O21 2.7(63) . . . . ? _refine_diff_density_max 0.343 _refine_diff_density_min -0.314 _refine_diff_density_rms 0.065 #======END data_k0018 _database_code_CSD 154136 _audit_creation_method 'Manual editing of cif generated by SHELXL-97' _chemical_name_systematic ; ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H23 Cr Mo2 N O7' _chemical_formula_weight 729.35 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' 'Cr' 'Cr' 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Mo' 'Mo' -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 8.8575(6) _cell_length_b 17.2298(10) _cell_length_c 17.6676(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2696.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 30401 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 25.40 _exptl_crystal_description block _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.797 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1448 _exptl_absorpt_coefficient_mu 1.359 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8221 _exptl_absorpt_correction_T_max 0.9108 _exptl_special_details ; ? ; _exptl_absorpt_process_details ; The program Denzo-SMN (Otwinowski & Minor, 1997) uses a scaling algorithm (Fox & Holmes, 1996) which effectively corrects for absorption effects. High redundancy data were used in the scaling program hence 'multi-scan' code word was used. No transmission coefficients are available from the program (only scale factors for each frame). The transmission factors in the experimental table are calculated from the 'size' command in the SHELXL-97 input file. ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method ; \y scans and \w scans with \k offsets ; _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 35384 _diffrn_reflns_av_R_equivalents 0.057 _diffrn_reflns_av_sigmaI/netI 0.0750 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_max 25.37 _reflns_number_total 4953 _reflns_number_gt 4398 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'KappaCCD server software (Nonius, 1997)' _computing_cell_refinement 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 1990)' _computing_publication_material 'SHELXL97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme ; calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+6.0932P] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.01(5) _refine_ls_number_reflns 4953 _refine_ls_number_parameters 355 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0583 _refine_ls_R_factor_gt 0.0481 _refine_ls_wR_factor_ref 0.1180 _refine_ls_wR_factor_gt 0.1113 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.041 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mo1 Mo 0.06417(7) 0.88710(3) 0.64289(3) 0.02575(16) Uani 1 d . . . Mo2 Mo -0.20111(7) 0.78459(3) 0.66819(3) 0.02527(16) Uani 1 d . . . Cr Cr 0.07579(15) 0.83971(6) 0.93398(6) 0.0261(3) Uani 1 d . . . C1 C -0.0293(8) 0.8327(4) 0.7444(4) 0.0251(16) Uani 1 d . . . C2 C -0.1228(8) 0.8928(4) 0.7227(4) 0.0262(16) Uani 1 d . . . C3 C -0.2015(10) 0.9532(4) 0.7687(4) 0.0332(17) Uani 1 d . . . H3A H -0.2256 0.9306 0.8188 0.040 Uiso 1 calc R . . H3B H -0.1307 0.9967 0.7771 0.040 Uiso 1 calc R . . N4 N -0.3400(8) 0.9842(4) 0.7363(4) 0.0383(17) Uani 1 d . . . C5 C -0.4250(12) 1.0250(5) 0.7931(6) 0.061(3) Uani 1 d . . . H5A H -0.3618 1.0656 0.8157 0.091 Uiso 1 calc R . . H5B H -0.4569 0.9885 0.8326 0.091 Uiso 1 calc R . . H5C H -0.5142 1.0487 0.7699 0.091 Uiso 1 calc R . . C6 C -0.3151(12) 1.0355(5) 0.6723(6) 0.055(2) Uani 1 d . . . H6A H -0.4122 1.0485 0.6488 0.083 Uiso 1 calc R . . H6B H -0.2504 1.0096 0.6350 0.083 Uiso 1 calc R . . H6C H -0.2657 1.0832 0.6897 0.083 Uiso 1 calc R . . C11 C 0.0739(10) 1.0239(4) 0.6537(5) 0.0372(18) Uani 1 d . . . H11 H -0.0113 1.0535 0.6692 0.045 Uiso 1 calc R . . C12 C 0.1842(11) 0.9927(5) 0.7034(5) 0.043(2) Uani 1 d . . . H12 H 0.1862 0.9972 0.7570 0.051 Uiso 1 calc R . . C13 C 0.2900(9) 0.9538(4) 0.6575(4) 0.0343(17) Uani 1 d . . . H13 H 0.3768 0.9269 0.6751 0.041 Uiso 1 calc R . . C14 C 0.2459(9) 0.9615(5) 0.5809(5) 0.0371(19) Uani 1 d . . . H14 H 0.2987 0.9413 0.5385 0.045 Uiso 1 calc R . . C15 C 0.1089(11) 1.0048(5) 0.5781(5) 0.043(2) Uani 1 d . . . H15 H 0.0526 1.0180 0.5342 0.052 Uiso 1 calc R . . C16 C -0.0273(9) 0.8491(5) 0.5489(5) 0.0370(19) Uani 1 d . . . O16 O -0.0703(7) 0.8334(4) 0.4874(3) 0.0490(15) Uani 1 d . . . C17 C 0.1868(9) 0.7920(4) 0.6483(4) 0.0313(16) Uani 1 d . . . O17 O 0.2629(6) 0.7388(3) 0.6549(4) 0.0455(15) Uani 1 d . . . C21 C -0.0822(9) 0.6633(4) 0.6826(4) 0.0330(17) Uani 1 d . . . H21 H 0.0040 0.6574 0.7140 0.040 Uiso 1 calc R . . C22 C -0.0818(10) 0.6784(4) 0.6037(4) 0.0361(19) Uani 1 d . . . H22 H 0.0054 0.6821 0.5726 0.043 Uiso 1 calc R . . C23 C -0.2298(10) 0.6867(4) 0.5793(4) 0.0350(18) Uani 1 d . . . H23 H -0.2607 0.6990 0.5293 0.042 Uiso 1 calc R . . C24 C -0.3274(10) 0.6738(4) 0.6419(5) 0.0378(18) Uani 1 d . . . H24 H -0.4346 0.6751 0.6408 0.045 Uiso 1 calc R . . C25 C -0.2365(9) 0.6586(4) 0.7060(4) 0.0302(17) Uani 1 d . . . H25 H -0.2716 0.6473 0.7557 0.036 Uiso 1 calc R . . C26 C -0.3635(10) 0.8049(5) 0.7439(5) 0.0360(19) Uani 1 d . . . O26 O -0.4579(7) 0.8131(3) 0.7873(3) 0.0435(14) Uani 1 d . . . C27 C -0.3293(10) 0.8533(5) 0.6035(5) 0.0388(19) Uani 1 d . . . O27 O -0.4092(7) 0.8865(4) 0.5634(3) 0.0463(15) Uani 1 d . . . C31 C 0.0270(8) 0.7967(4) 0.8130(4) 0.0252(15) Uani 1 d . . . C32 C 0.1840(8) 0.7922(4) 0.8291(4) 0.0290(15) Uani 1 d . . . H32 H 0.2530 0.8171 0.7959 0.035 Uiso 1 calc R . . C33 C 0.2414(9) 0.7520(4) 0.8926(4) 0.0343(18) Uani 1 d . . . H33 H 0.3470 0.7498 0.9018 0.041 Uiso 1 calc R . . C34 C 0.1399(10) 0.7159(5) 0.9412(4) 0.0360(19) Uani 1 d . . . H34 H 0.1779 0.6880 0.9836 0.043 Uiso 1 calc R . . C35 C -0.0153(9) 0.7192(4) 0.9299(4) 0.0323(18) Uani 1 d . . . H35 H -0.0825 0.6938 0.9637 0.039 Uiso 1 calc R . . C36 C -0.0708(9) 0.7611(4) 0.8674(4) 0.0273(15) Uani 1 d . . . H36 H -0.1769 0.7659 0.8612 0.033 Uiso 1 calc R . . C37 C 0.1100(9) 0.8451(4) 1.0363(4) 0.0297(17) Uani 1 d . . . O37 O 0.1260(6) 0.8482(3) 1.1015(3) 0.0371(13) Uani 1 d . . . C38 C 0.1894(12) 0.9266(5) 0.9179(4) 0.044(2) Uani 1 d . . . O38 O 0.2589(10) 0.9827(4) 0.9042(4) 0.066(2) Uani 1 d . . . C39 C -0.0871(11) 0.9035(5) 0.9513(4) 0.040(2) Uani 1 d . . . O39 O -0.1917(9) 0.9428(4) 0.9654(4) 0.0567(17) Uani 1 d . . . 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 Mo1 0.0229(3) 0.0307(3) 0.0237(3) 0.0001(3) 0.0021(3) -0.0023(3) Mo2 0.0223(3) 0.0311(3) 0.0224(3) -0.0004(2) -0.0009(3) -0.0024(3) Cr 0.0267(7) 0.0313(6) 0.0204(5) -0.0006(4) -0.0025(5) -0.0010(5) C1 0.014(4) 0.036(4) 0.026(4) -0.003(3) -0.002(3) -0.004(3) C2 0.031(4) 0.033(4) 0.014(3) -0.008(3) -0.002(3) -0.012(3) C3 0.033(4) 0.032(4) 0.035(4) 0.004(3) 0.002(4) 0.005(4) N4 0.030(4) 0.039(4) 0.046(4) -0.003(3) -0.005(3) 0.005(3) C5 0.034(5) 0.061(6) 0.087(7) -0.037(5) -0.009(6) 0.014(5) C6 0.056(6) 0.040(4) 0.069(6) 0.014(4) -0.015(6) 0.009(4) C11 0.034(4) 0.029(4) 0.049(5) 0.006(3) 0.007(4) -0.005(3) C12 0.047(6) 0.042(4) 0.039(5) -0.002(4) -0.003(4) -0.017(4) C13 0.027(4) 0.038(4) 0.038(4) -0.003(3) -0.004(4) -0.004(3) C14 0.030(5) 0.043(4) 0.038(4) 0.001(4) 0.014(3) -0.013(4) C15 0.052(6) 0.040(5) 0.037(5) 0.004(4) -0.004(4) -0.011(4) C16 0.030(5) 0.046(4) 0.036(5) 0.002(4) 0.005(4) -0.010(4) O16 0.043(4) 0.081(4) 0.023(3) -0.006(3) -0.002(3) -0.016(4) C17 0.030(4) 0.040(4) 0.024(3) -0.005(3) 0.007(3) -0.007(4) O17 0.034(3) 0.047(3) 0.056(4) -0.014(3) 0.005(3) 0.011(3) C21 0.028(4) 0.031(4) 0.039(4) 0.000(3) -0.009(4) 0.002(3) C22 0.041(5) 0.032(4) 0.035(4) -0.009(3) 0.006(4) 0.001(4) C23 0.039(5) 0.037(4) 0.029(4) -0.008(3) -0.006(3) -0.007(3) C24 0.031(5) 0.040(4) 0.042(4) 0.000(4) 0.000(4) -0.010(4) C25 0.027(4) 0.036(4) 0.028(4) 0.003(3) -0.004(3) -0.003(3) C26 0.032(5) 0.042(5) 0.034(4) -0.002(3) -0.009(4) -0.001(4) O26 0.029(3) 0.064(4) 0.038(3) -0.001(3) 0.010(3) 0.005(3) C27 0.034(5) 0.051(5) 0.031(4) -0.003(4) 0.005(4) -0.002(4) O27 0.040(4) 0.061(4) 0.039(3) 0.010(3) -0.014(3) 0.013(3) C31 0.022(4) 0.032(4) 0.021(3) -0.006(3) -0.001(3) 0.005(3) C32 0.024(4) 0.042(4) 0.022(3) -0.005(3) 0.001(3) 0.004(3) C33 0.028(4) 0.042(4) 0.033(4) -0.003(3) -0.003(3) 0.008(3) C34 0.054(5) 0.033(4) 0.020(4) -0.001(3) -0.009(3) 0.010(4) C35 0.043(5) 0.034(4) 0.020(3) -0.004(3) -0.003(3) -0.007(4) C36 0.022(4) 0.033(4) 0.027(4) -0.001(3) 0.006(3) -0.005(3) C37 0.026(4) 0.029(4) 0.034(4) 0.001(3) -0.001(3) 0.001(3) O37 0.034(3) 0.055(3) 0.022(3) 0.001(2) -0.004(2) 0.005(3) C38 0.062(6) 0.047(5) 0.023(4) -0.009(3) 0.006(4) -0.016(5) O38 0.092(6) 0.069(4) 0.037(3) -0.007(3) 0.006(4) -0.040(4) C39 0.049(6) 0.042(4) 0.028(4) 0.001(3) -0.007(4) 0.001(4) O39 0.062(5) 0.055(4) 0.053(4) -0.013(3) -0.001(4) 0.031(4) _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 Mo1 C16 1.959(8) . y Mo1 C17 1.969(8) . y Mo1 C2 2.177(7) . y Mo1 C1 2.187(7) . y Mo1 C13 2.322(8) . y Mo1 C14 2.331(7) . y Mo1 C15 2.362(8) . y Mo1 C12 2.364(8) . y Mo1 C11 2.367(7) . y Mo1 Mo2 2.9733(9) . y Mo2 C26 1.996(9) . y Mo2 C27 1.999(9) . y Mo2 C1 2.195(7) . y Mo2 C2 2.211(7) . y Mo2 C24 2.261(7) . y Mo2 C25 2.293(7) . y Mo2 C23 2.318(7) . y Mo2 C21 2.354(7) . y Mo2 C22 2.401(7) . y Cr C38 1.827(9) . y Cr C37 1.835(8) . y Cr C39 1.840(9) . y Cr C34 2.211(8) . y Cr C36 2.214(7) . y Cr C35 2.228(8) . y Cr C33 2.229(8) . y Cr C32 2.241(7) . y Cr C31 2.303(7) . y C1 C2 1.381(10) . y C1 C31 1.449(10) . y C2 C3 1.492(10) . y C3 N4 1.455(10) . y N4 C5 1.438(11) . y N4 C6 1.453(11) . ? C11 C15 1.411(12) . ? C11 C12 1.419(12) . ? C12 C13 1.410(12) . ? C13 C14 1.414(11) . ? C14 C15 1.424(12) . ? C16 O16 1.184(10) . y C17 O17 1.143(9) . y C21 C22 1.418(11) . ? C21 C25 1.431(11) . ? C22 C23 1.387(12) . ? C23 C24 1.421(11) . ? C24 C25 1.414(11) . ? C26 O26 1.142(10) . y C27 O27 1.153(10) . y C31 C32 1.421(10) . ? C31 C36 1.433(10) . ? C32 C33 1.412(10) . ? C33 C34 1.391(12) . ? C34 C35 1.391(11) . ? C35 C36 1.408(10) . ? C37 O37 1.163(9) . y C38 O38 1.172(10) . y C39 O39 1.174(11) . y 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 C16 Mo1 C17 89.5(3) . . y C16 Mo1 C2 104.4(3) . . y C17 Mo1 C2 115.2(3) . . y C16 Mo1 C1 113.3(3) . . y C17 Mo1 C1 79.2(3) . . y C2 Mo1 C1 36.9(3) . . y C16 Mo1 C13 128.0(3) . . ? C17 Mo1 C13 86.1(3) . . ? C2 Mo1 C13 124.1(3) . . ? C1 Mo1 C13 116.6(3) . . ? C16 Mo1 C14 94.1(3) . . ? C17 Mo1 C14 95.7(3) . . ? C2 Mo1 C14 143.5(3) . . ? C1 Mo1 C14 151.9(3) . . ? C13 Mo1 C14 35.4(3) . . ? C16 Mo1 C15 86.9(3) . . ? C17 Mo1 C15 130.2(3) . . ? C2 Mo1 C15 113.7(3) . . ? C1 Mo1 C15 146.0(3) . . ? C13 Mo1 C15 58.9(3) . . ? C14 Mo1 C15 35.3(3) . . ? C16 Mo1 C12 145.7(3) . . ? C17 Mo1 C12 111.8(3) . . ? C2 Mo1 C12 90.8(3) . . ? C1 Mo1 C12 97.4(3) . . ? C13 Mo1 C12 35.0(3) . . ? C14 Mo1 C12 58.5(3) . . ? C15 Mo1 C12 58.8(3) . . ? C16 Mo1 C11 114.6(3) . . ? C17 Mo1 C11 143.6(3) . . ? C2 Mo1 C11 86.0(3) . . ? C1 Mo1 C11 112.0(3) . . ? C13 Mo1 C11 57.7(3) . . ? C14 Mo1 C11 57.6(3) . . ? C15 Mo1 C11 34.7(3) . . ? C12 Mo1 C11 34.9(3) . . ? C16 Mo1 Mo2 66.6(2) . . y C17 Mo1 Mo2 86.2(2) . . y C2 Mo1 Mo2 47.83(18) . . y C1 Mo1 Mo2 47.39(18) . . y C13 Mo1 Mo2 163.42(19) . . ? C14 Mo1 Mo2 160.6(2) . . ? C15 Mo1 Mo2 135.7(2) . . ? C12 Mo1 Mo2 138.1(2) . . ? C11 Mo1 Mo2 127.5(2) . . ? C26 Mo2 C27 82.5(3) . . y C26 Mo2 C1 91.3(3) . . y C27 Mo2 C1 121.4(3) . . y C26 Mo2 C2 77.7(3) . . y C27 Mo2 C2 85.9(3) . . y C1 Mo2 C2 36.5(3) . . y C26 Mo2 C24 85.9(3) . . ? C27 Mo2 C24 95.8(3) . . ? C1 Mo2 C24 142.0(3) . . ? C2 Mo2 C24 163.2(3) . . ? C26 Mo2 C25 82.6(3) . . ? C27 Mo2 C25 130.5(3) . . ? C1 Mo2 C25 105.9(3) . . ? C2 Mo2 C25 135.6(3) . . ? C24 Mo2 C25 36.2(3) . . ? C26 Mo2 C23 120.2(3) . . ? C27 Mo2 C23 88.9(3) . . ? C1 Mo2 C23 140.0(3) . . ? C2 Mo2 C23 160.6(3) . . ? C24 Mo2 C23 36.1(3) . . ? C25 Mo2 C23 59.6(3) . . ? C26 Mo2 C21 113.9(3) . . ? C27 Mo2 C21 147.3(3) . . ? C1 Mo2 C21 87.7(3) . . ? C2 Mo2 C21 124.2(3) . . ? C24 Mo2 C21 59.6(3) . . ? C25 Mo2 C21 35.8(3) . . ? C23 Mo2 C21 58.4(3) . . ? C26 Mo2 C22 140.3(3) . . ? C27 Mo2 C22 115.5(3) . . ? C1 Mo2 C22 105.9(3) . . ? C2 Mo2 C22 135.4(3) . . ? C24 Mo2 C22 58.4(3) . . ? C25 Mo2 C22 58.5(3) . . ? C23 Mo2 C22 34.1(3) . . ? C21 Mo2 C22 34.7(3) . . ? C26 Mo2 Mo1 124.5(2) . . y C27 Mo2 Mo1 90.6(3) . . y C1 Mo2 Mo1 47.15(19) . . y C2 Mo2 Mo1 46.87(19) . . y C24 Mo2 Mo1 149.5(2) . . ? C25 Mo2 Mo1 135.59(19) . . ? C23 Mo2 Mo1 114.6(2) . . ? C21 Mo2 Mo1 101.0(2) . . ? C22 Mo2 Mo1 91.9(2) . . ? C38 Cr C37 91.2(3) . . y C38 Cr C39 88.2(4) . . y C37 Cr C39 86.3(3) . . y C38 Cr C34 131.2(4) . . ? C37 Cr C34 87.1(3) . . ? C39 Cr C34 140.2(4) . . ? C38 Cr C36 137.9(3) . . ? C37 Cr C36 130.6(3) . . ? C39 Cr C36 89.7(3) . . ? C34 Cr C36 65.9(3) . . ? C38 Cr C35 163.4(4) . . ? C37 Cr C35 98.0(3) . . ? C39 Cr C35 106.1(4) . . ? C34 Cr C35 36.5(3) . . ? C36 Cr C35 36.9(3) . . ? C38 Cr C33 98.2(4) . . ? C37 Cr C33 104.4(3) . . ? C39 Cr C33 167.4(3) . . ? C34 Cr C33 36.5(3) . . ? C36 Cr C33 78.3(3) . . ? C35 Cr C33 66.2(3) . . ? C38 Cr C32 86.3(3) . . ? C37 Cr C32 139.7(3) . . ? C39 Cr C32 133.8(3) . . ? C34 Cr C32 65.5(3) . . ? C36 Cr C32 65.7(3) . . ? C35 Cr C32 77.7(3) . . ? C33 Cr C32 36.8(3) . . ? C38 Cr C31 102.9(3) . . ? C37 Cr C31 164.0(3) . . ? C39 Cr C31 101.5(3) . . ? C34 Cr C31 78.0(3) . . ? C36 Cr C31 36.9(2) . . ? C35 Cr C31 66.6(2) . . ? C33 Cr C31 66.5(3) . . ? C32 Cr C31 36.4(3) . . ? C2 C1 C31 139.5(7) . . ? C2 C1 Mo1 71.2(4) . . y C31 C1 Mo1 137.6(5) . . ? C2 C1 Mo2 72.4(4) . . y C31 C1 Mo2 126.1(5) . . ? Mo1 C1 Mo2 85.5(2) . . y C1 C2 C3 130.7(6) . . y C1 C2 Mo1 71.9(4) . . y C3 C2 Mo1 137.7(5) . . y C1 C2 Mo2 71.1(4) . . y C3 C2 Mo2 132.7(5) . . y Mo1 C2 Mo2 85.3(2) . . y N4 C3 C2 115.9(7) . . y C5 N4 C6 109.0(7) . . y C5 N4 C3 110.3(7) . . y C6 N4 C3 113.7(7) . . y C15 C11 C12 110.2(8) . . ? C15 C11 Mo1 72.4(4) . . ? C12 C11 Mo1 72.4(4) . . ? C13 C12 C11 106.4(7) . . ? C13 C12 Mo1 70.9(4) . . ? C11 C12 Mo1 72.7(4) . . ? C12 C13 C14 108.8(7) . . ? C12 C13 Mo1 74.1(5) . . ? C14 C13 Mo1 72.7(4) . . ? C13 C14 C15 108.6(7) . . ? C13 C14 Mo1 72.0(4) . . ? C15 C14 Mo1 73.5(5) . . ? C11 C15 C14 106.0(8) . . ? C11 C15 Mo1 72.8(4) . . ? C14 C15 Mo1 71.2(4) . . ? O16 C16 Mo1 171.0(7) . . ? O17 C17 Mo1 175.9(6) . . ? C22 C21 C25 107.3(8) . . ? C22 C21 Mo2 74.5(4) . . ? C25 C21 Mo2 69.8(4) . . ? C23 C22 C21 108.7(8) . . ? C23 C22 Mo2 69.6(4) . . ? C21 C22 Mo2 70.8(4) . . ? C22 C23 C24 108.5(7) . . ? C22 C23 Mo2 76.2(4) . . ? C24 C23 Mo2 69.8(4) . . ? C25 C24 C23 107.8(7) . . ? C25 C24 Mo2 73.2(4) . . ? C23 C24 Mo2 74.1(4) . . ? C24 C25 C21 107.5(7) . . ? C24 C25 Mo2 70.7(4) . . ? C21 C25 Mo2 74.4(4) . . ? O26 C26 Mo2 177.0(7) . . y O27 C27 Mo2 173.5(8) . . y C32 C31 C36 115.7(6) . . ? C32 C31 C1 121.9(6) . . ? C36 C31 C1 122.4(6) . . ? C32 C31 Cr 69.4(4) . . ? C36 C31 Cr 68.2(4) . . ? C1 C31 Cr 134.6(5) . . ? C33 C32 C31 122.6(7) . . ? C33 C32 Cr 71.1(4) . . ? C31 C32 Cr 74.2(4) . . ? C34 C33 C32 118.5(7) . . ? C34 C33 Cr 71.0(5) . . ? C32 C33 Cr 72.0(4) . . ? C35 C34 C33 122.1(7) . . ? C35 C34 Cr 72.4(5) . . ? C33 C34 Cr 72.4(5) . . ? C34 C35 C36 118.6(7) . . ? C34 C35 Cr 71.1(5) . . ? C36 C35 Cr 71.0(4) . . ? C35 C36 C31 122.3(7) . . ? C35 C36 Cr 72.1(4) . . ? C31 C36 Cr 74.9(4) . . ? O37 C37 Cr 177.5(7) . . y O38 C38 Cr 176.7(8) . . y O39 C39 Cr 177.1(7) . . y 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 C16 Mo1 Mo2 C26 -137.1(4) . . . . ? C17 Mo1 Mo2 C26 131.8(3) . . . . ? C2 Mo1 Mo2 C26 2.4(4) . . . . ? C1 Mo1 Mo2 C26 53.1(4) . . . . ? C13 Mo1 Mo2 C26 69.4(7) . . . . ? C14 Mo1 Mo2 C26 -131.6(7) . . . . ? C15 Mo1 Mo2 C26 -79.0(4) . . . . ? C12 Mo1 Mo2 C26 12.9(4) . . . . ? C11 Mo1 Mo2 C26 -33.2(4) . . . . ? C16 Mo1 Mo2 C27 -55.7(4) . . . . ? C17 Mo1 Mo2 C27 -146.8(3) . . . . ? C2 Mo1 Mo2 C27 83.7(3) . . . . ? C1 Mo1 Mo2 C27 134.4(3) . . . . ? C13 Mo1 Mo2 C27 150.7(7) . . . . ? C14 Mo1 Mo2 C27 -50.2(7) . . . . ? C15 Mo1 Mo2 C27 2.4(4) . . . . ? C12 Mo1 Mo2 C27 94.3(4) . . . . ? C11 Mo1 Mo2 C27 48.1(3) . . . . ? C16 Mo1 Mo2 C1 169.8(4) . . . . ? C17 Mo1 Mo2 C1 78.7(3) . . . . ? C2 Mo1 Mo2 C1 -50.7(4) . . . . ? C13 Mo1 Mo2 C1 16.3(7) . . . . ? C14 Mo1 Mo2 C1 175.3(7) . . . . ? C15 Mo1 Mo2 C1 -132.1(4) . . . . ? C12 Mo1 Mo2 C1 -40.2(4) . . . . ? C11 Mo1 Mo2 C1 -86.3(4) . . . . ? C16 Mo1 Mo2 C2 -139.4(4) . . . . ? C17 Mo1 Mo2 C2 129.5(3) . . . . ? C1 Mo1 Mo2 C2 50.7(4) . . . . ? C13 Mo1 Mo2 C2 67.0(7) . . . . ? C14 Mo1 Mo2 C2 -134.0(7) . . . . ? C15 Mo1 Mo2 C2 -81.4(4) . . . . ? C12 Mo1 Mo2 C2 10.6(4) . . . . ? C11 Mo1 Mo2 C2 -35.6(4) . . . . ? C16 Mo1 Mo2 C24 47.0(5) . . . . ? C17 Mo1 Mo2 C24 -44.2(5) . . . . ? C2 Mo1 Mo2 C24 -173.6(5) . . . . ? C1 Mo1 Mo2 C24 -122.9(5) . . . . ? C13 Mo1 Mo2 C24 -106.6(8) . . . . ? C14 Mo1 Mo2 C24 52.4(8) . . . . ? C15 Mo1 Mo2 C24 105.0(5) . . . . ? C12 Mo1 Mo2 C24 -163.1(5) . . . . ? C11 Mo1 Mo2 C24 150.8(5) . . . . ? C16 Mo1 Mo2 C25 104.3(4) . . . . ? C17 Mo1 Mo2 C25 13.2(3) . . . . ? C2 Mo1 Mo2 C25 -116.3(4) . . . . ? C1 Mo1 Mo2 C25 -65.6(4) . . . . ? C13 Mo1 Mo2 C25 -49.3(7) . . . . ? C14 Mo1 Mo2 C25 109.7(7) . . . . ? C15 Mo1 Mo2 C25 162.4(4) . . . . ? C12 Mo1 Mo2 C25 -105.7(4) . . . . ? C11 Mo1 Mo2 C25 -151.9(4) . . . . ? C16 Mo1 Mo2 C23 33.4(4) . . . . ? C17 Mo1 Mo2 C23 -57.7(3) . . . . ? C2 Mo1 Mo2 C23 172.8(3) . . . . ? C1 Mo1 Mo2 C23 -136.4(3) . . . . ? C13 Mo1 Mo2 C23 -120.2(7) . . . . ? C14 Mo1 Mo2 C23 38.9(7) . . . . ? C15 Mo1 Mo2 C23 91.5(4) . . . . ? C12 Mo1 Mo2 C23 -176.6(4) . . . . ? C11 Mo1 Mo2 C23 137.3(3) . . . . ? C16 Mo1 Mo2 C21 93.5(3) . . . . ? C17 Mo1 Mo2 C21 2.4(3) . . . . ? C2 Mo1 Mo2 C21 -127.0(3) . . . . ? C1 Mo1 Mo2 C21 -76.3(3) . . . . ? C13 Mo1 Mo2 C21 -60.0(7) . . . . ? C14 Mo1 Mo2 C21 99.0(7) . . . . ? C15 Mo1 Mo2 C21 151.6(4) . . . . ? C12 Mo1 Mo2 C21 -116.5(4) . . . . ? C11 Mo1 Mo2 C21 -162.6(3) . . . . ? C16 Mo1 Mo2 C22 59.8(3) . . . . ? C17 Mo1 Mo2 C22 -31.3(3) . . . . ? C2 Mo1 Mo2 C22 -160.8(3) . . . . ? C1 Mo1 Mo2 C22 -110.1(3) . . . . ? C13 Mo1 Mo2 C22 -93.8(7) . . . . ? C14 Mo1 Mo2 C22 65.2(7) . . . . ? C15 Mo1 Mo2 C22 117.9(4) . . . . ? C12 Mo1 Mo2 C22 -150.2(4) . . . . ? C11 Mo1 Mo2 C22 163.6(3) . . . . ? C16 Mo1 C1 C2 -83.0(5) . . . . ? C17 Mo1 C1 C2 -167.8(4) . . . . ? C13 Mo1 C1 C2 112.2(4) . . . . ? C14 Mo1 C1 C2 110.4(6) . . . . ? C15 Mo1 C1 C2 39.1(7) . . . . ? C12 Mo1 C1 C2 81.4(4) . . . . ? C11 Mo1 C1 C2 48.4(5) . . . . ? Mo2 Mo1 C1 C2 -72.9(4) . . . . ? C16 Mo1 C1 C31 132.1(8) . . . . ? C17 Mo1 C1 C31 47.4(7) . . . . ? C2 Mo1 C1 C31 -144.9(10) . . . . ? C13 Mo1 C1 C31 -32.6(8) . . . . ? C14 Mo1 C1 C31 -34.4(11) . . . . ? C15 Mo1 C1 C31 -105.7(9) . . . . ? C12 Mo1 C1 C31 -63.5(8) . . . . ? C11 Mo1 C1 C31 -96.4(8) . . . . ? Mo2 Mo1 C1 C31 142.2(9) . . . . ? C16 Mo1 C1 Mo2 -10.1(4) . . . . ? C17 Mo1 C1 Mo2 -94.9(3) . . . . ? C2 Mo1 C1 Mo2 72.9(4) . . . . ? C13 Mo1 C1 Mo2 -174.9(2) . . . . ? C14 Mo1 C1 Mo2 -176.7(5) . . . . ? C15 Mo1 C1 Mo2 112.0(5) . . . . ? C12 Mo1 C1 Mo2 154.3(3) . . . . ? C11 Mo1 C1 Mo2 121.3(3) . . . . ? C26 Mo2 C1 C2 -67.1(4) . . . . ? C27 Mo2 C1 C2 14.9(5) . . . . ? C24 Mo2 C1 C2 -152.1(5) . . . . ? C25 Mo2 C1 C2 -149.8(4) . . . . ? C23 Mo2 C1 C2 148.9(4) . . . . ? C21 Mo2 C1 C2 179.0(5) . . . . ? C22 Mo2 C1 C2 149.2(4) . . . . ? Mo1 Mo2 C1 C2 71.7(4) . . . . ? C26 Mo2 C1 C31 71.9(6) . . . . ? C27 Mo2 C1 C31 154.0(6) . . . . ? C2 Mo2 C1 C31 139.0(8) . . . . ? C24 Mo2 C1 C31 -13.1(9) . . . . ? C25 Mo2 C1 C31 -10.8(7) . . . . ? C23 Mo2 C1 C31 -72.1(7) . . . . ? C21 Mo2 C1 C31 -42.0(6) . . . . ? C22 Mo2 C1 C31 -71.8(6) . . . . ? Mo1 Mo2 C1 C31 -149.3(7) . . . . ? C26 Mo2 C1 Mo1 -138.8(3) . . . . ? C27 Mo2 C1 Mo1 -56.8(4) . . . . ? C2 Mo2 C1 Mo1 -71.7(4) . . . . ? C24 Mo2 C1 Mo1 136.2(4) . . . . ? C25 Mo2 C1 Mo1 138.5(2) . . . . ? C23 Mo2 C1 Mo1 77.2(4) . . . . ? C21 Mo2 C1 Mo1 107.3(3) . . . . ? C22 Mo2 C1 Mo1 77.5(3) . . . . ? C31 C1 C2 C3 5.1(15) . . . . ? Mo1 C1 C2 C3 -138.2(8) . . . . ? Mo2 C1 C2 C3 130.6(8) . . . . ? C31 C1 C2 Mo1 143.4(10) . . . . ? Mo2 C1 C2 Mo1 -91.18(18) . . . . ? C31 C1 C2 Mo2 -125.4(10) . . . . ? Mo1 C1 C2 Mo2 91.18(19) . . . . ? C16 Mo1 C2 C1 109.7(4) . . . . ? C17 Mo1 C2 C1 13.3(5) . . . . ? C13 Mo1 C2 C1 -89.8(5) . . . . ? C14 Mo1 C2 C1 -132.1(5) . . . . ? C15 Mo1 C2 C1 -157.3(4) . . . . ? C12 Mo1 C2 C1 -101.3(4) . . . . ? C11 Mo1 C2 C1 -135.9(4) . . . . ? Mo2 Mo1 C2 C1 71.7(4) . . . . ? C16 Mo1 C2 C3 -119.0(8) . . . . ? C17 Mo1 C2 C3 144.6(8) . . . . ? C1 Mo1 C2 C3 131.3(9) . . . . ? C13 Mo1 C2 C3 41.5(9) . . . . ? C14 Mo1 C2 C3 -0.8(10) . . . . ? C15 Mo1 C2 C3 -26.0(9) . . . . ? C12 Mo1 C2 C3 30.0(8) . . . . ? C11 Mo1 C2 C3 -4.6(8) . . . . ? Mo2 Mo1 C2 C3 -157.0(9) . . . . ? C16 Mo1 C2 Mo2 38.0(3) . . . . ? C17 Mo1 C2 Mo2 -58.4(3) . . . . ? C1 Mo1 C2 Mo2 -71.7(4) . . . . ? C13 Mo1 C2 Mo2 -161.5(2) . . . . ? C14 Mo1 C2 Mo2 156.3(4) . . . . ? C15 Mo1 C2 Mo2 131.0(3) . . . . ? C12 Mo1 C2 Mo2 -173.0(3) . . . . ? C11 Mo1 C2 Mo2 152.4(3) . . . . ? C26 Mo2 C2 C1 109.5(5) . . . . ? C27 Mo2 C2 C1 -167.3(5) . . . . ? C24 Mo2 C2 C1 96.3(11) . . . . ? C25 Mo2 C2 C1 43.8(6) . . . . ? C23 Mo2 C2 C1 -92.5(9) . . . . ? C21 Mo2 C2 C1 -1.2(5) . . . . ? C22 Mo2 C2 C1 -44.6(6) . . . . ? Mo1 Mo2 C2 C1 -72.5(4) . . . . ? C26 Mo2 C2 C3 -18.9(7) . . . . ? C27 Mo2 C2 C3 64.3(7) . . . . ? C1 Mo2 C2 C3 -128.4(9) . . . . ? C24 Mo2 C2 C3 -32.1(14) . . . . ? C25 Mo2 C2 C3 -84.7(8) . . . . ? C23 Mo2 C2 C3 139.1(8) . . . . ? C21 Mo2 C2 C3 -129.6(7) . . . . ? C22 Mo2 C2 C3 -173.0(6) . . . . ? Mo1 Mo2 C2 C3 159.1(8) . . . . ? C26 Mo2 C2 Mo1 -178.0(3) . . . . ? C27 Mo2 C2 Mo1 -94.8(3) . . . . ? C1 Mo2 C2 Mo1 72.5(4) . . . . ? C24 Mo2 C2 Mo1 168.8(9) . . . . ? C25 Mo2 C2 Mo1 116.3(3) . . . . ? C23 Mo2 C2 Mo1 -20.0(10) . . . . ? C21 Mo2 C2 Mo1 71.3(3) . . . . ? C22 Mo2 C2 Mo1 27.9(4) . . . . ? C1 C2 C3 N4 -152.7(7) . . . . ? Mo1 C2 C3 N4 97.6(9) . . . . ? Mo2 C2 C3 N4 -50.4(10) . . . . ? C2 C3 N4 C5 164.6(7) . . . . ? C2 C3 N4 C6 -72.6(9) . . . . ? C16 Mo1 C11 C15 -40.0(6) . . . . ? C17 Mo1 C11 C15 87.3(7) . . . . ? C2 Mo1 C11 C15 -144.1(6) . . . . ? C1 Mo1 C11 C15 -170.8(5) . . . . ? C13 Mo1 C11 C15 80.8(6) . . . . ? C14 Mo1 C11 C15 38.6(5) . . . . ? C12 Mo1 C11 C15 118.7(8) . . . . ? Mo2 Mo1 C11 C15 -118.5(5) . . . . ? C16 Mo1 C11 C12 -158.8(5) . . . . ? C17 Mo1 C11 C12 -31.5(7) . . . . ? C2 Mo1 C11 C12 97.2(5) . . . . ? C1 Mo1 C11 C12 70.4(5) . . . . ? C13 Mo1 C11 C12 -38.0(5) . . . . ? C14 Mo1 C11 C12 -80.1(6) . . . . ? C15 Mo1 C11 C12 -118.7(8) . . . . ? Mo2 Mo1 C11 C12 122.8(5) . . . . ? C15 C11 C12 C13 0.3(9) . . . . ? Mo1 C11 C12 C13 63.3(5) . . . . ? C15 C11 C12 Mo1 -63.0(6) . . . . ? C16 Mo1 C12 C13 -79.1(8) . . . . ? C17 Mo1 C12 C13 45.7(5) . . . . ? C2 Mo1 C12 C13 163.3(5) . . . . ? C1 Mo1 C12 C13 126.9(5) . . . . ? C14 Mo1 C12 C13 -37.6(5) . . . . ? C15 Mo1 C12 C13 -79.2(5) . . . . ? C11 Mo1 C12 C13 -114.9(7) . . . . ? Mo2 Mo1 C12 C13 155.5(4) . . . . ? C16 Mo1 C12 C11 35.8(9) . . . . ? C17 Mo1 C12 C11 160.5(5) . . . . ? C2 Mo1 C12 C11 -81.8(5) . . . . ? C1 Mo1 C12 C11 -118.2(5) . . . . ? C13 Mo1 C12 C11 114.9(7) . . . . ? C14 Mo1 C12 C11 77.3(5) . . . . ? C15 Mo1 C12 C11 35.7(5) . . . . ? Mo2 Mo1 C12 C11 -89.6(5) . . . . ? C11 C12 C13 C14 0.4(9) . . . . ? Mo1 C12 C13 C14 64.9(5) . . . . ? C11 C12 C13 Mo1 -64.5(5) . . . . ? C16 Mo1 C13 C12 135.4(5) . . . . ? C17 Mo1 C13 C12 -138.3(5) . . . . ? C2 Mo1 C13 C12 -20.3(6) . . . . ? C1 Mo1 C13 C12 -62.4(5) . . . . ? C14 Mo1 C13 C12 116.1(7) . . . . ? C15 Mo1 C13 C12 78.9(5) . . . . ? C11 Mo1 C13 C12 37.9(5) . . . . ? Mo2 Mo1 C13 C12 -75.8(8) . . . . ? C16 Mo1 C13 C14 19.4(6) . . . . ? C17 Mo1 C13 C14 105.7(5) . . . . ? C2 Mo1 C13 C14 -136.4(5) . . . . ? C1 Mo1 C13 C14 -178.5(5) . . . . ? C15 Mo1 C13 C14 -37.2(5) . . . . ? C12 Mo1 C13 C14 -116.1(7) . . . . ? C11 Mo1 C13 C14 -78.2(5) . . . . ? Mo2 Mo1 C13 C14 168.1(5) . . . . ? C12 C13 C14 C15 -1.0(9) . . . . ? Mo1 C13 C14 C15 64.9(5) . . . . ? C12 C13 C14 Mo1 -65.9(6) . . . . ? C16 Mo1 C14 C13 -164.8(5) . . . . ? C17 Mo1 C14 C13 -74.9(5) . . . . ? C2 Mo1 C14 C13 74.0(7) . . . . ? C1 Mo1 C14 C13 2.8(9) . . . . ? C15 Mo1 C14 C13 116.5(7) . . . . ? C12 Mo1 C14 C13 37.2(5) . . . . ? C11 Mo1 C14 C13 78.5(5) . . . . ? Mo2 Mo1 C14 C13 -169.8(5) . . . . ? C16 Mo1 C14 C15 78.7(5) . . . . ? C17 Mo1 C14 C15 168.6(5) . . . . ? C2 Mo1 C14 C15 -42.5(7) . . . . ? C1 Mo1 C14 C15 -113.6(7) . . . . ? C13 Mo1 C14 C15 -116.5(7) . . . . ? C12 Mo1 C14 C15 -79.3(5) . . . . ? C11 Mo1 C14 C15 -37.9(5) . . . . ? Mo2 Mo1 C14 C15 73.7(8) . . . . ? C12 C11 C15 C14 -0.9(9) . . . . ? Mo1 C11 C15 C14 -63.9(5) . . . . ? C12 C11 C15 Mo1 63.0(5) . . . . ? C13 C14 C15 C11 1.1(9) . . . . ? Mo1 C14 C15 C11 65.0(5) . . . . ? C13 C14 C15 Mo1 -63.9(5) . . . . ? C16 Mo1 C15 C11 144.1(6) . . . . ? C17 Mo1 C15 C11 -129.1(5) . . . . ? C2 Mo1 C15 C11 39.7(6) . . . . ? C1 Mo1 C15 C11 15.3(9) . . . . ? C13 Mo1 C15 C11 -77.0(6) . . . . ? C14 Mo1 C15 C11 -114.3(8) . . . . ? C12 Mo1 C15 C11 -35.9(5) . . . . ? Mo2 Mo1 C15 C11 92.9(5) . . . . ? C16 Mo1 C15 C14 -101.6(5) . . . . ? C17 Mo1 C15 C14 -14.9(7) . . . . ? C2 Mo1 C15 C14 154.0(5) . . . . ? C1 Mo1 C15 C14 129.6(6) . . . . ? C13 Mo1 C15 C14 37.2(5) . . . . ? C12 Mo1 C15 C14 78.4(5) . . . . ? C11 Mo1 C15 C14 114.3(8) . . . . ? Mo2 Mo1 C15 C14 -152.8(4) . . . . ? C17 Mo1 C16 O16 -105(5) . . . . ? C2 Mo1 C16 O16 139(5) . . . . ? C1 Mo1 C16 O16 177(5) . . . . ? C13 Mo1 C16 O16 -20(5) . . . . ? C14 Mo1 C16 O16 -9(5) . . . . ? C15 Mo1 C16 O16 25(5) . . . . ? C12 Mo1 C16 O16 25(5) . . . . ? C11 Mo1 C16 O16 47(5) . . . . ? Mo2 Mo1 C16 O16 169(5) . . . . ? C16 Mo1 C17 O17 169(9) . . . . ? C2 Mo1 C17 O17 -85(9) . . . . ? C1 Mo1 C17 O17 -77(9) . . . . ? C13 Mo1 C17 O17 41(9) . . . . ? C14 Mo1 C17 O17 75(9) . . . . ? C15 Mo1 C17 O17 84(9) . . . . ? C12 Mo1 C17 O17 17(9) . . . . ? C11 Mo1 C17 O17 35(9) . . . . ? Mo2 Mo1 C17 O17 -124(9) . . . . ? C26 Mo2 C21 C22 146.9(5) . . . . ? C27 Mo2 C21 C22 31.5(9) . . . . ? C1 Mo2 C21 C22 -122.8(5) . . . . ? C2 Mo2 C21 C22 -122.1(5) . . . . ? C24 Mo2 C21 C22 77.4(6) . . . . ? C25 Mo2 C21 C22 115.6(7) . . . . ? C23 Mo2 C21 C22 35.0(5) . . . . ? Mo1 Mo2 C21 C22 -77.3(5) . . . . ? C26 Mo2 C21 C25 31.3(5) . . . . ? C27 Mo2 C21 C25 -84.1(7) . . . . ? C1 Mo2 C21 C25 121.6(5) . . . . ? C2 Mo2 C21 C25 122.4(4) . . . . ? C24 Mo2 C21 C25 -38.2(4) . . . . ? C23 Mo2 C21 C25 -80.6(5) . . . . ? C22 Mo2 C21 C25 -115.6(7) . . . . ? Mo1 Mo2 C21 C25 167.1(4) . . . . ? C25 C21 C22 C23 2.9(8) . . . . ? Mo2 C21 C22 C23 -59.6(5) . . . . ? C25 C21 C22 Mo2 62.4(5) . . . . ? C26 Mo2 C22 C23 68.0(7) . . . . ? C27 Mo2 C22 C23 -42.3(6) . . . . ? C1 Mo2 C22 C23 -179.7(5) . . . . ? C2 Mo2 C22 C23 -153.9(5) . . . . ? C24 Mo2 C22 C23 38.4(5) . . . . ? C25 Mo2 C22 C23 81.2(5) . . . . ? C21 Mo2 C22 C23 119.4(8) . . . . ? Mo1 Mo2 C22 C23 -134.0(5) . . . . ? C26 Mo2 C22 C21 -51.4(8) . . . . ? C27 Mo2 C22 C21 -161.8(5) . . . . ? C1 Mo2 C22 C21 60.9(6) . . . . ? C2 Mo2 C22 C21 86.6(6) . . . . ? C24 Mo2 C22 C21 -81.0(6) . . . . ? C25 Mo2 C22 C21 -38.3(5) . . . . ? C23 Mo2 C22 C21 -119.4(8) . . . . ? Mo1 Mo2 C22 C21 106.6(5) . . . . ? C21 C22 C23 C24 -2.5(9) . . . . ? Mo2 C22 C23 C24 -62.8(5) . . . . ? C21 C22 C23 Mo2 60.3(5) . . . . ? C26 Mo2 C23 C22 -136.7(5) . . . . ? C27 Mo2 C23 C22 142.5(5) . . . . ? C1 Mo2 C23 C22 0.5(7) . . . . ? C2 Mo2 C23 C22 68.2(10) . . . . ? C24 Mo2 C23 C22 -116.0(7) . . . . ? C25 Mo2 C23 C22 -77.6(5) . . . . ? C21 Mo2 C23 C22 -35.6(5) . . . . ? Mo1 Mo2 C23 C22 52.3(5) . . . . ? C26 Mo2 C23 C24 -20.7(6) . . . . ? C27 Mo2 C23 C24 -101.4(5) . . . . ? C1 Mo2 C23 C24 116.5(6) . . . . ? C2 Mo2 C23 C24 -175.7(8) . . . . ? C25 Mo2 C23 C24 38.4(5) . . . . ? C21 Mo2 C23 C24 80.5(5) . . . . ? C22 Mo2 C23 C24 116.0(7) . . . . ? Mo1 Mo2 C23 C24 168.4(4) . . . . ? C22 C23 C24 C25 1.1(9) . . . . ? Mo2 C23 C24 C25 -65.9(5) . . . . ? C22 C23 C24 Mo2 67.0(5) . . . . ? C26 Mo2 C24 C25 -83.1(5) . . . . ? C27 Mo2 C24 C25 -165.1(5) . . . . ? C1 Mo2 C24 C25 3.8(7) . . . . ? C2 Mo2 C24 C25 -70.1(12) . . . . ? C23 Mo2 C24 C25 114.8(7) . . . . ? C21 Mo2 C24 C25 37.8(5) . . . . ? C22 Mo2 C24 C25 78.5(5) . . . . ? Mo1 Mo2 C24 C25 93.6(6) . . . . ? C26 Mo2 C24 C23 162.2(5) . . . . ? C27 Mo2 C24 C23 80.1(5) . . . . ? C1 Mo2 C24 C23 -111.0(6) . . . . ? C2 Mo2 C24 C23 175.1(9) . . . . ? C25 Mo2 C24 C23 -114.8(7) . . . . ? C21 Mo2 C24 C23 -76.9(5) . . . . ? C22 Mo2 C24 C23 -36.3(5) . . . . ? Mo1 Mo2 C24 C23 -21.2(7) . . . . ? C23 C24 C25 C21 0.7(8) . . . . ? Mo2 C24 C25 C21 -65.8(5) . . . . ? C23 C24 C25 Mo2 66.6(5) . . . . ? C22 C21 C25 C24 -2.2(8) . . . . ? Mo2 C21 C25 C24 63.4(5) . . . . ? C22 C21 C25 Mo2 -65.6(5) . . . . ? C26 Mo2 C25 C24 93.2(5) . . . . ? C27 Mo2 C25 C24 19.6(6) . . . . ? C1 Mo2 C25 C24 -177.6(5) . . . . ? C2 Mo2 C25 C24 157.1(5) . . . . ? C23 Mo2 C25 C24 -38.4(5) . . . . ? C21 Mo2 C25 C24 -115.4(7) . . . . ? C22 Mo2 C25 C24 -78.4(5) . . . . ? Mo1 Mo2 C25 C24 -133.6(4) . . . . ? C26 Mo2 C25 C21 -151.4(5) . . . . ? C27 Mo2 C25 C21 135.0(5) . . . . ? C1 Mo2 C25 C21 -62.2(5) . . . . ? C2 Mo2 C25 C21 -87.5(5) . . . . ? C24 Mo2 C25 C21 115.4(7) . . . . ? C23 Mo2 C25 C21 77.0(5) . . . . ? C22 Mo2 C25 C21 37.0(5) . . . . ? Mo1 Mo2 C25 C21 -18.3(6) . . . . ? C27 Mo2 C26 O26 118(13) . . . . ? C1 Mo2 C26 O26 -121(13) . . . . ? C2 Mo2 C26 O26 -155(13) . . . . ? C24 Mo2 C26 O26 21(13) . . . . ? C25 Mo2 C26 O26 -15(13) . . . . ? C23 Mo2 C26 O26 33(13) . . . . ? C21 Mo2 C26 O26 -33(13) . . . . ? C22 Mo2 C26 O26 -3(13) . . . . ? Mo1 Mo2 C26 O26 -157(13) . . . . ? C26 Mo2 C27 O27 -96(6) . . . . ? C1 Mo2 C27 O27 177(6) . . . . ? C2 Mo2 C27 O27 -174(6) . . . . ? C24 Mo2 C27 O27 -11(6) . . . . ? C25 Mo2 C27 O27 -22(6) . . . . ? C23 Mo2 C27 O27 25(6) . . . . ? C21 Mo2 C27 O27 28(7) . . . . ? C22 Mo2 C27 O27 47(6) . . . . ? Mo1 Mo2 C27 O27 140(6) . . . . ? C2 C1 C31 C32 -120.8(10) . . . . ? Mo1 C1 C31 C32 2.3(11) . . . . ? Mo2 C1 C31 C32 133.2(6) . . . . ? C2 C1 C31 C36 61.4(12) . . . . ? Mo1 C1 C31 C36 -175.5(5) . . . . ? Mo2 C1 C31 C36 -44.6(9) . . . . ? C2 C1 C31 Cr -29.0(14) . . . . ? Mo1 C1 C31 Cr 94.0(9) . . . . ? Mo2 C1 C31 Cr -135.1(5) . . . . ? C38 Cr C31 C32 65.1(5) . . . . ? C37 Cr C31 C32 -86.0(12) . . . . ? C39 Cr C31 C32 155.9(5) . . . . ? C34 Cr C31 C32 -64.8(5) . . . . ? C36 Cr C31 C32 -130.5(6) . . . . ? C35 Cr C31 C32 -101.4(5) . . . . ? C33 Cr C31 C32 -28.3(4) . . . . ? C38 Cr C31 C36 -164.4(5) . . . . ? C37 Cr C31 C36 44.5(13) . . . . ? C39 Cr C31 C36 -73.6(5) . . . . ? C34 Cr C31 C36 65.7(4) . . . . ? C35 Cr C31 C36 29.1(4) . . . . ? C33 Cr C31 C36 102.2(5) . . . . ? C32 Cr C31 C36 130.5(6) . . . . ? C38 Cr C31 C1 -49.8(8) . . . . ? C37 Cr C31 C1 159.1(10) . . . . ? C39 Cr C31 C1 41.0(8) . . . . ? C34 Cr C31 C1 -179.7(8) . . . . ? C36 Cr C31 C1 114.6(8) . . . . ? C35 Cr C31 C1 143.7(8) . . . . ? C33 Cr C31 C1 -143.2(8) . . . . ? C32 Cr C31 C1 -114.9(9) . . . . ? C36 C31 C32 C33 3.0(10) . . . . ? C1 C31 C32 C33 -174.9(7) . . . . ? Cr C31 C32 C33 54.6(6) . . . . ? C36 C31 C32 Cr -51.5(5) . . . . ? C1 C31 C32 Cr 130.5(6) . . . . ? C38 Cr C32 C33 108.9(5) . . . . ? C37 Cr C32 C33 21.4(7) . . . . ? C39 Cr C32 C33 -167.2(5) . . . . ? C34 Cr C32 C33 -30.1(5) . . . . ? C36 Cr C32 C33 -103.4(5) . . . . ? C35 Cr C32 C33 -66.5(5) . . . . ? C31 Cr C32 C33 -133.5(7) . . . . ? C38 Cr C32 C31 -117.6(5) . . . . ? C37 Cr C32 C31 154.9(5) . . . . ? C39 Cr C32 C31 -33.7(6) . . . . ? C34 Cr C32 C31 103.4(5) . . . . ? C36 Cr C32 C31 30.1(4) . . . . ? C35 Cr C32 C31 67.0(4) . . . . ? C33 Cr C32 C31 133.5(7) . . . . ? C31 C32 C33 C34 -0.3(11) . . . . ? Cr C32 C33 C34 55.6(6) . . . . ? C31 C32 C33 Cr -55.9(6) . . . . ? C38 Cr C33 C34 157.6(5) . . . . ? C37 Cr C33 C34 64.2(5) . . . . ? C39 Cr C33 C34 -82.9(16) . . . . ? C36 Cr C33 C34 -65.1(5) . . . . ? C35 Cr C33 C34 -28.3(4) . . . . ? C32 Cr C33 C34 -129.9(7) . . . . ? C31 Cr C33 C34 -101.9(5) . . . . ? C38 Cr C33 C32 -72.5(5) . . . . ? C37 Cr C33 C32 -165.9(5) . . . . ? C39 Cr C33 C32 47.0(17) . . . . ? C34 Cr C33 C32 129.9(7) . . . . ? C36 Cr C33 C32 64.8(4) . . . . ? C35 Cr C33 C32 101.6(5) . . . . ? C31 Cr C33 C32 28.0(4) . . . . ? C32 C33 C34 C35 -1.1(12) . . . . ? Cr C33 C34 C35 55.0(7) . . . . ? C32 C33 C34 Cr -56.1(6) . . . . ? C38 Cr C34 C35 -163.4(5) . . . . ? C37 Cr C34 C35 107.6(5) . . . . ? C39 Cr C34 C35 26.9(7) . . . . ? C36 Cr C34 C35 -29.9(4) . . . . ? C33 Cr C34 C35 -133.3(7) . . . . ? C32 Cr C34 C35 -102.9(5) . . . . ? C31 Cr C34 C35 -66.7(4) . . . . ? C38 Cr C34 C33 -30.1(6) . . . . ? C37 Cr C34 C33 -119.2(5) . . . . ? C39 Cr C34 C33 160.2(5) . . . . ? C36 Cr C34 C33 103.4(5) . . . . ? C35 Cr C34 C33 133.3(7) . . . . ? C32 Cr C34 C33 30.3(4) . . . . ? C31 Cr C34 C33 66.5(5) . . . . ? C33 C34 C35 C36 -0.5(12) . . . . ? Cr C34 C35 C36 54.6(6) . . . . ? C33 C34 C35 Cr -55.1(7) . . . . ? C38 Cr C35 C34 48.9(14) . . . . ? C37 Cr C35 C34 -74.0(5) . . . . ? C39 Cr C35 C34 -162.4(5) . . . . ? C36 Cr C35 C34 130.8(7) . . . . ? C33 Cr C35 C34 28.3(4) . . . . ? C32 Cr C35 C34 65.2(5) . . . . ? C31 Cr C35 C34 101.7(5) . . . . ? C38 Cr C35 C36 -82.0(14) . . . . ? C37 Cr C35 C36 155.1(5) . . . . ? C39 Cr C35 C36 66.7(5) . . . . ? C34 Cr C35 C36 -130.8(7) . . . . ? C33 Cr C35 C36 -102.6(5) . . . . ? C32 Cr C35 C36 -65.7(5) . . . . ? C31 Cr C35 C36 -29.1(4) . . . . ? C34 C35 C36 C31 3.5(11) . . . . ? Cr C35 C36 C31 58.1(6) . . . . ? C34 C35 C36 Cr -54.6(7) . . . . ? C32 C31 C36 C35 -4.6(10) . . . . ? C1 C31 C36 C35 173.3(7) . . . . ? Cr C31 C36 C35 -56.8(6) . . . . ? C32 C31 C36 Cr 52.1(5) . . . . ? C1 C31 C36 Cr -129.9(6) . . . . ? C38 Cr C36 C35 155.0(6) . . . . ? C37 Cr C36 C35 -33.3(6) . . . . ? C39 Cr C36 C35 -118.1(5) . . . . ? C34 Cr C36 C35 29.5(5) . . . . ? C33 Cr C36 C35 65.8(5) . . . . ? C32 Cr C36 C35 102.3(5) . . . . ? C31 Cr C36 C35 132.0(7) . . . . ? C38 Cr C36 C31 23.0(7) . . . . ? C37 Cr C36 C31 -165.3(4) . . . . ? C39 Cr C36 C31 109.9(5) . . . . ? C34 Cr C36 C31 -102.5(5) . . . . ? C35 Cr C36 C31 -132.0(7) . . . . ? C33 Cr C36 C31 -66.2(4) . . . . ? C32 Cr C36 C31 -29.7(4) . . . . ? C38 Cr C37 O37 131(14) . . . . ? C39 Cr C37 O37 43(14) . . . . ? C34 Cr C37 O37 -98(14) . . . . ? C36 Cr C37 O37 -44(14) . . . . ? C35 Cr C37 O37 -63(14) . . . . ? C33 Cr C37 O37 -130(14) . . . . ? C32 Cr C37 O37 -144(14) . . . . ? C31 Cr C37 O37 -77(14) . . . . ? C37 Cr C38 O38 -161(15) . . . . ? C39 Cr C38 O38 -75(15) . . . . ? C34 Cr C38 O38 111(15) . . . . ? C36 Cr C38 O38 12(16) . . . . ? C35 Cr C38 O38 75(16) . . . . ? C33 Cr C38 O38 94(15) . . . . ? C32 Cr C38 O38 59(15) . . . . ? C31 Cr C38 O38 26(15) . . . . ? C38 Cr C39 O39 -122(15) . . . . ? C37 Cr C39 O39 -31(15) . . . . ? C34 Cr C39 O39 50(16) . . . . ? C36 Cr C39 O39 100(15) . . . . ? C35 Cr C39 O39 66(16) . . . . ? C33 Cr C39 O39 117(15) . . . . ? C32 Cr C39 O39 154(15) . . . . ? C31 Cr C39 O39 135(15) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.37 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.029 _refine_diff_density_min -0.783 _refine_diff_density_rms 0.118