# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Balaji Jagirdar' _publ_contact_author_email jagirdar@ipc.iisc.ernet.in _publ_section_title ; A homobimetallic complex of chromium(0) with a s-borane component ; loop_ _publ_author_name B.Bera Y.Patil M.Nethaji B.Jagirdar # Attachment '- Complex 2.cif' data_bera1_m _database_code_depnum_ccdc_archive 'CCDC 820983' #TrackingRef '- Complex 2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 H16 B Cr N O3' _chemical_formula_sum 'C12 H16 B Cr N O3' _chemical_formula_weight 285.07 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' B B 0.0013 0.0007 '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' _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 9.782(9) _cell_length_b 10.595(10) _cell_length_c 13.653(13) _cell_angle_alpha 90.00 _cell_angle_beta 93.064(16) _cell_angle_gamma 90.00 _cell_volume 1413(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 580 _cell_measurement_theta_min 2.1 _cell_measurement_theta_max 20.8 _exptl_crystal_description rectangular _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.340 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 592 _exptl_absorpt_coefficient_mu 0.807 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8864 _exptl_absorpt_correction_T_max 0.9600 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Bruker smart apex ccd' _diffrn_measurement_method omega _diffrn_detector_area_resol_mean 0.3 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15827 _diffrn_reflns_av_R_equivalents 0.0455 _diffrn_reflns_av_sigmaI/netI 0.0413 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.08 _diffrn_reflns_theta_max 27.8 _reflns_number_total 3359 _reflns_number_gt 2477 _reflns_threshold_expression >2\s(I) _computing_data_collection 'bruker smart apex ccd' _computing_cell_refinement 'bruker smart apex ccd' _computing_data_reduction 'bruker saint' _computing_structure_solution shelxs-97 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ortep-III _computing_publication_material 'WinGX v1.80.05' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+0.1466P] 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_number_reflns 3359 _refine_ls_number_parameters 227 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0710 _refine_ls_R_factor_gt 0.0446 _refine_ls_wR_factor_ref 0.1022 _refine_ls_wR_factor_gt 0.0914 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 1.062 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cr1 Cr 0.17542(4) 0.23384(3) 0.07890(2) 0.03280(13) Uani 1 1 d . . . O1 O -0.0481(3) 0.2814(2) -0.07515(17) 0.0855(8) Uani 1 1 d . . . O2 O 0.0205(2) 0.0040(2) 0.13749(17) 0.0809(7) Uani 1 1 d . . . O3 O 0.3269(2) 0.0680(2) -0.05693(16) 0.0801(7) Uani 1 1 d . . . N1 N 0.6293(2) 0.28090(19) 0.20397(15) 0.0440(5) Uani 1 1 d . . . C1 C 0.0384(3) 0.2612(2) -0.0164(2) 0.0508(6) Uani 1 1 d . . . C2 C 0.0814(3) 0.0918(2) 0.11600(18) 0.0473(6) Uani 1 1 d . . . C3 C 0.2670(3) 0.1319(2) -0.00539(19) 0.0479(6) Uani 1 1 d . . . C4 C 0.3750(2) 0.2853(2) 0.15476(16) 0.0347(5) Uani 1 1 d . . . C5 C 0.3391(2) 0.3789(2) 0.08301(18) 0.0394(5) Uani 1 1 d . . . C6 C 0.2130(3) 0.4401(2) 0.0833(2) 0.0463(6) Uani 1 1 d . . . C7 C 0.1193(3) 0.4107(2) 0.1556(2) 0.0471(6) Uani 1 1 d . . . C8 C 0.1531(3) 0.3188(3) 0.22557(18) 0.0462(6) Uani 1 1 d . . . C9 C 0.2807(3) 0.2564(2) 0.22595(18) 0.0408(5) Uani 1 1 d . . . C10 C 0.5085(3) 0.2145(2) 0.1527(2) 0.0422(6) Uani 1 1 d . . . C11 C 0.6065(4) 0.2976(5) 0.3107(3) 0.0746(10) Uani 1 1 d . . . C12 C 0.7507(3) 0.1966(4) 0.1946(3) 0.0700(9) Uani 1 1 d . . . B1 B 0.6611(4) 0.4160(3) 0.1521(3) 0.0651(10) Uani 1 1 d . . . H5 H 0.398(2) 0.398(2) 0.0335(18) 0.042(7) Uiso 1 1 d . . . H6 H 0.190(3) 0.500(2) 0.0335(19) 0.051(7) Uiso 1 1 d . . . H7 H 0.036(3) 0.449(2) 0.1524(17) 0.039(6) Uiso 1 1 d . . . H8 H 0.088(3) 0.295(2) 0.2705(19) 0.050(7) Uiso 1 1 d . . . H9 H 0.299(2) 0.196(2) 0.2702(18) 0.042(7) Uiso 1 1 d . . . H10A H 0.533(3) 0.204(2) 0.0863(19) 0.047(7) Uiso 1 1 d . . . H10B H 0.498(3) 0.128(3) 0.180(2) 0.065(8) Uiso 1 1 d . . . H11A H 0.689(4) 0.339(3) 0.344(2) 0.083(10) Uiso 1 1 d . . . H11B H 0.599(4) 0.211(4) 0.342(3) 0.094(13) Uiso 1 1 d . . . H11C H 0.537(4) 0.351(3) 0.313(2) 0.072(11) Uiso 1 1 d . . . H12A H 0.828(4) 0.243(3) 0.230(3) 0.080(10) Uiso 1 1 d . . . H12B H 0.729(3) 0.122(3) 0.222(2) 0.073(11) Uiso 1 1 d . . . H12C H 0.766(3) 0.192(3) 0.122(2) 0.076(10) Uiso 1 1 d . . . H13A H 0.757(3) 0.447(3) 0.185(2) 0.071(9) Uiso 1 1 d . . . H13B H 0.580(3) 0.479(3) 0.167(2) 0.071(9) Uiso 1 1 d . . . H13C H 0.668(3) 0.391(3) 0.071(2) 0.074(10) Uiso 1 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 0.0317(2) 0.0331(2) 0.0338(2) -0.00058(15) 0.00315(14) -0.00032(15) O1 0.0902(18) 0.0897(17) 0.0723(15) -0.0193(12) -0.0370(14) 0.0373(13) O2 0.0879(17) 0.0649(14) 0.0913(17) 0.0078(12) 0.0164(13) -0.0374(12) O3 0.0706(14) 0.0902(16) 0.0811(15) -0.0363(13) 0.0182(12) 0.0115(12) N1 0.0329(10) 0.0463(12) 0.0522(12) -0.0028(9) -0.0041(9) -0.0005(9) C1 0.0565(16) 0.0460(15) 0.0491(15) -0.0087(12) -0.0053(13) 0.0116(12) C2 0.0448(15) 0.0493(15) 0.0479(15) -0.0034(12) 0.0038(12) -0.0056(12) C3 0.0424(14) 0.0517(15) 0.0496(15) -0.0112(12) 0.0030(12) -0.0009(12) C4 0.0344(11) 0.0308(11) 0.0387(12) -0.0024(9) -0.0013(9) -0.0052(9) C5 0.0373(13) 0.0338(12) 0.0473(14) 0.0028(10) 0.0052(11) -0.0033(9) C6 0.0476(15) 0.0320(12) 0.0588(16) 0.0048(11) -0.0009(13) 0.0000(10) C7 0.0392(14) 0.0443(14) 0.0578(16) -0.0144(12) 0.0026(12) 0.0062(11) C8 0.0430(14) 0.0573(16) 0.0394(13) -0.0116(12) 0.0125(11) -0.0078(12) C9 0.0459(14) 0.0416(14) 0.0344(12) 0.0004(10) -0.0009(10) -0.0075(11) C10 0.0377(13) 0.0355(13) 0.0529(15) -0.0018(11) -0.0024(11) -0.0009(10) C11 0.060(2) 0.108(3) 0.0543(19) -0.011(2) -0.0091(17) -0.004(2) C12 0.0417(17) 0.070(2) 0.097(3) -0.004(2) -0.0084(18) 0.0099(15) B1 0.045(2) 0.0490(19) 0.100(3) 0.0045(19) -0.003(2) -0.0123(15) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cr1 C1 1.840(3) . ? Cr1 C3 1.845(3) . ? Cr1 C2 1.848(3) . ? Cr1 C6 2.216(3) . ? Cr1 C8 2.217(3) . ? Cr1 C5 2.217(3) . ? Cr1 C9 2.220(3) . ? Cr1 C4 2.228(3) . ? Cr1 C7 2.229(3) . ? O1 C1 1.155(3) . ? O2 C2 1.152(3) . ? O3 C3 1.158(3) . ? N1 C11 1.496(4) . ? N1 C12 1.497(4) . ? N1 C10 1.514(3) . ? N1 B1 1.635(4) . ? C4 C9 1.409(3) . ? C4 C5 1.424(3) . ? C4 C10 1.508(4) . ? C5 C6 1.393(3) . ? C5 H5 0.93(2) . ? C6 C7 1.417(4) . ? C6 H6 0.95(3) . ? C7 C8 1.392(4) . ? C7 H7 0.90(2) . ? C8 C9 1.413(4) . ? C8 H8 0.94(3) . ? C9 H9 0.89(2) . ? C10 H10A 0.96(2) . ? C10 H10B 1.00(3) . ? C11 H11A 1.01(3) . ? C11 H11B 1.02(4) . ? C11 H11C 0.88(3) . ? C12 H12A 1.01(4) . ? C12 H12B 0.90(3) . ? C12 H12C 1.01(3) . ? B1 H13A 1.07(3) . ? B1 H13B 1.07(3) . ? B1 H13C 1.14(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 Cr1 C3 90.63(13) . . ? C1 Cr1 C2 88.14(13) . . ? C3 Cr1 C2 87.68(13) . . ? C1 Cr1 C6 88.71(11) . . ? C3 Cr1 C6 120.59(11) . . ? C2 Cr1 C6 151.59(11) . . ? C1 Cr1 C8 118.10(12) . . ? C3 Cr1 C8 151.14(11) . . ? C2 Cr1 C8 90.49(12) . . ? C6 Cr1 C8 66.38(10) . . ? C1 Cr1 C5 113.98(12) . . ? C3 Cr1 C5 92.74(12) . . ? C2 Cr1 C5 157.87(11) . . ? C6 Cr1 C5 36.63(9) . . ? C8 Cr1 C5 78.56(10) . . ? C1 Cr1 C9 155.16(11) . . ? C3 Cr1 C9 114.21(12) . . ? C2 Cr1 C9 93.06(11) . . ? C6 Cr1 C9 78.52(10) . . ? C8 Cr1 C9 37.13(10) . . ? C5 Cr1 C9 66.61(9) . . ? C1 Cr1 C4 151.28(11) . . ? C3 Cr1 C4 89.48(12) . . ? C2 Cr1 C4 120.56(11) . . ? C6 Cr1 C4 66.79(9) . . ? C8 Cr1 C4 66.86(10) . . ? C5 Cr1 C4 37.37(9) . . ? C9 Cr1 C4 36.94(9) . . ? C1 Cr1 C7 90.63(11) . . ? C3 Cr1 C7 157.68(11) . . ? C2 Cr1 C7 114.64(12) . . ? C6 Cr1 C7 37.18(10) . . ? C8 Cr1 C7 36.47(10) . . ? C5 Cr1 C7 66.50(11) . . ? C9 Cr1 C7 66.35(10) . . ? C4 Cr1 C7 78.91(10) . . ? C11 N1 C12 108.3(3) . . ? C11 N1 C10 110.6(2) . . ? C12 N1 C10 106.6(2) . . ? C11 N1 B1 111.1(3) . . ? C12 N1 B1 108.4(3) . . ? C10 N1 B1 111.6(2) . . ? O1 C1 Cr1 178.2(2) . . ? O2 C2 Cr1 178.4(3) . . ? O3 C3 Cr1 178.5(2) . . ? C9 C4 C5 118.6(2) . . ? C9 C4 C10 120.3(2) . . ? C5 C4 C10 121.0(2) . . ? C9 C4 Cr1 71.20(15) . . ? C5 C4 Cr1 70.90(13) . . ? C10 C4 Cr1 127.42(17) . . ? C6 C5 C4 120.5(2) . . ? C6 C5 Cr1 71.64(16) . . ? C4 C5 Cr1 71.73(14) . . ? C6 C5 H5 118.6(15) . . ? C4 C5 H5 120.8(15) . . ? Cr1 C5 H5 127.2(14) . . ? C5 C6 C7 120.4(2) . . ? C5 C6 Cr1 71.74(15) . . ? C7 C6 Cr1 71.92(14) . . ? C5 C6 H6 118.9(16) . . ? C7 C6 H6 120.7(16) . . ? Cr1 C6 H6 127.2(15) . . ? C8 C7 C6 119.5(2) . . ? C8 C7 Cr1 71.28(16) . . ? C6 C7 Cr1 70.90(15) . . ? C8 C7 H7 121.7(15) . . ? C6 C7 H7 118.6(15) . . ? Cr1 C7 H7 126.6(15) . . ? C7 C8 C9 120.5(2) . . ? C7 C8 Cr1 72.25(16) . . ? C9 C8 Cr1 71.53(14) . . ? C7 C8 H8 119.2(16) . . ? C9 C8 H8 120.3(16) . . ? Cr1 C8 H8 125.7(16) . . ? C4 C9 C8 120.5(2) . . ? C4 C9 Cr1 71.87(15) . . ? C8 C9 Cr1 71.34(15) . . ? C4 C9 H9 120.6(16) . . ? C8 C9 H9 118.9(16) . . ? Cr1 C9 H9 127.2(16) . . ? C4 C10 N1 114.6(2) . . ? C4 C10 H10A 109.8(15) . . ? N1 C10 H10A 105.4(15) . . ? C4 C10 H10B 110.3(17) . . ? N1 C10 H10B 110.4(17) . . ? H10A C10 H10B 106(2) . . ? N1 C11 H11A 109.9(18) . . ? N1 C11 H11B 108(2) . . ? H11A C11 H11B 106(3) . . ? N1 C11 H11C 105(2) . . ? H11A C11 H11C 107(3) . . ? H11B C11 H11C 119(3) . . ? N1 C12 H12A 104.2(19) . . ? N1 C12 H12B 106(2) . . ? H12A C12 H12B 115(3) . . ? N1 C12 H12C 106.0(18) . . ? H12A C12 H12C 110(3) . . ? H12B C12 H12C 114(3) . . ? N1 B1 H13A 105.8(16) . . ? N1 B1 H13B 107.6(16) . . ? H13A B1 H13B 112(2) . . ? N1 B1 H13C 104.1(16) . . ? H13A B1 H13C 112(2) . . ? H13B B1 H13C 114(2) . . ? 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 C1 Cr1 C4 C9 135.7(2) . . . . ? C3 Cr1 C4 C9 -133.99(16) . . . . ? C2 Cr1 C4 C9 -46.99(18) . . . . ? C6 Cr1 C4 C9 102.12(16) . . . . ? C8 Cr1 C4 C9 29.03(15) . . . . ? C5 Cr1 C4 C9 130.8(2) . . . . ? C7 Cr1 C4 C9 65.19(16) . . . . ? C1 Cr1 C4 C5 4.9(3) . . . . ? C3 Cr1 C4 C5 95.21(17) . . . . ? C2 Cr1 C4 C5 -177.80(15) . . . . ? C6 Cr1 C4 C5 -28.68(14) . . . . ? C8 Cr1 C4 C5 -101.78(17) . . . . ? C9 Cr1 C4 C5 -130.8(2) . . . . ? C7 Cr1 C4 C5 -65.61(16) . . . . ? C1 Cr1 C4 C10 -110.1(3) . . . . ? C3 Cr1 C4 C10 -19.8(2) . . . . ? C2 Cr1 C4 C10 67.2(2) . . . . ? C6 Cr1 C4 C10 -143.6(2) . . . . ? C8 Cr1 C4 C10 143.3(2) . . . . ? C5 Cr1 C4 C10 -115.0(3) . . . . ? C9 Cr1 C4 C10 114.2(3) . . . . ? C7 Cr1 C4 C10 179.4(2) . . . . ? C9 C4 C5 C6 -0.2(3) . . . . ? C10 C4 C5 C6 177.4(2) . . . . ? Cr1 C4 C5 C6 54.6(2) . . . . ? C9 C4 C5 Cr1 -54.72(19) . . . . ? C10 C4 C5 Cr1 122.8(2) . . . . ? C1 Cr1 C5 C6 50.23(19) . . . . ? C3 Cr1 C5 C6 142.14(17) . . . . ? C2 Cr1 C5 C6 -127.3(3) . . . . ? C8 Cr1 C5 C6 -65.61(17) . . . . ? C9 Cr1 C5 C6 -102.61(17) . . . . ? C4 Cr1 C5 C6 -132.3(2) . . . . ? C7 Cr1 C5 C6 -29.38(16) . . . . ? C1 Cr1 C5 C4 -177.45(14) . . . . ? C3 Cr1 C5 C4 -85.54(17) . . . . ? C2 Cr1 C5 C4 5.0(3) . . . . ? C6 Cr1 C5 C4 132.3(2) . . . . ? C8 Cr1 C5 C4 66.70(16) . . . . ? C9 Cr1 C5 C4 29.71(14) . . . . ? C7 Cr1 C5 C4 102.93(17) . . . . ? C4 C5 C6 C7 0.5(4) . . . . ? Cr1 C5 C6 C7 55.1(2) . . . . ? C4 C5 C6 Cr1 -54.6(2) . . . . ? C1 Cr1 C6 C5 -135.37(18) . . . . ? C3 Cr1 C6 C5 -45.4(2) . . . . ? C2 Cr1 C6 C5 140.9(2) . . . . ? C8 Cr1 C6 C5 103.02(18) . . . . ? C9 Cr1 C6 C5 66.06(16) . . . . ? C4 Cr1 C6 C5 29.23(15) . . . . ? C7 Cr1 C6 C5 131.9(2) . . . . ? C1 Cr1 C6 C7 92.75(19) . . . . ? C3 Cr1 C6 C7 -177.28(16) . . . . ? C2 Cr1 C6 C7 9.1(3) . . . . ? C8 Cr1 C6 C7 -28.86(16) . . . . ? C5 Cr1 C6 C7 -131.9(2) . . . . ? C9 Cr1 C6 C7 -65.81(18) . . . . ? C4 Cr1 C6 C7 -102.65(18) . . . . ? C5 C6 C7 C8 -0.9(4) . . . . ? Cr1 C6 C7 C8 54.1(2) . . . . ? C5 C6 C7 Cr1 -55.0(2) . . . . ? C1 Cr1 C7 C8 141.03(18) . . . . ? C3 Cr1 C7 C8 -125.8(3) . . . . ? C2 Cr1 C7 C8 52.80(19) . . . . ? C6 Cr1 C7 C8 -131.9(2) . . . . ? C5 Cr1 C7 C8 -102.96(17) . . . . ? C9 Cr1 C7 C8 -29.35(15) . . . . ? C4 Cr1 C7 C8 -65.89(16) . . . . ? C1 Cr1 C7 C6 -87.03(19) . . . . ? C3 Cr1 C7 C6 6.2(4) . . . . ? C2 Cr1 C7 C6 -175.27(16) . . . . ? C8 Cr1 C7 C6 131.9(2) . . . . ? C5 Cr1 C7 C6 28.97(15) . . . . ? C9 Cr1 C7 C6 102.59(18) . . . . ? C4 Cr1 C7 C6 66.04(17) . . . . ? C6 C7 C8 C9 1.0(4) . . . . ? Cr1 C7 C8 C9 54.9(2) . . . . ? C6 C7 C8 Cr1 -53.9(2) . . . . ? C1 Cr1 C8 C7 -45.47(19) . . . . ? C3 Cr1 C8 C7 140.3(2) . . . . ? C2 Cr1 C8 C7 -133.61(18) . . . . ? C6 Cr1 C8 C7 29.38(16) . . . . ? C5 Cr1 C8 C7 65.75(17) . . . . ? C9 Cr1 C8 C7 132.0(2) . . . . ? C4 Cr1 C8 C7 103.07(17) . . . . ? C1 Cr1 C8 C9 -177.42(16) . . . . ? C3 Cr1 C8 C9 8.4(3) . . . . ? C2 Cr1 C8 C9 94.43(17) . . . . ? C6 Cr1 C8 C9 -102.57(17) . . . . ? C5 Cr1 C8 C9 -66.20(16) . . . . ? C4 Cr1 C8 C9 -28.88(14) . . . . ? C7 Cr1 C8 C9 -132.0(2) . . . . ? C5 C4 C9 C8 0.2(3) . . . . ? C10 C4 C9 C8 -177.3(2) . . . . ? Cr1 C4 C9 C8 -54.3(2) . . . . ? C5 C4 C9 Cr1 54.58(19) . . . . ? C10 C4 C9 Cr1 -123.0(2) . . . . ? C7 C8 C9 C4 -0.7(4) . . . . ? Cr1 C8 C9 C4 54.6(2) . . . . ? C7 C8 C9 Cr1 -55.3(2) . . . . ? C1 Cr1 C9 C4 -126.9(3) . . . . ? C3 Cr1 C9 C4 52.07(18) . . . . ? C2 Cr1 C9 C4 140.90(15) . . . . ? C6 Cr1 C9 C4 -66.48(14) . . . . ? C8 Cr1 C9 C4 -132.3(2) . . . . ? C5 Cr1 C9 C4 -30.04(13) . . . . ? C7 Cr1 C9 C4 -103.48(16) . . . . ? C1 Cr1 C9 C8 5.4(3) . . . . ? C3 Cr1 C9 C8 -175.59(16) . . . . ? C2 Cr1 C9 C8 -86.76(18) . . . . ? C6 Cr1 C9 C8 65.86(16) . . . . ? C5 Cr1 C9 C8 102.30(18) . . . . ? C4 Cr1 C9 C8 132.3(2) . . . . ? C7 Cr1 C9 C8 28.86(15) . . . . ? C9 C4 C10 N1 -97.0(3) . . . . ? C5 C4 C10 N1 85.5(3) . . . . ? Cr1 C4 C10 N1 174.30(15) . . . . ? C11 N1 C10 C4 62.1(3) . . . . ? C12 N1 C10 C4 179.7(3) . . . . ? B1 N1 C10 C4 -62.1(3) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.8 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.340 _refine_diff_density_min -0.210 _refine_diff_density_rms 0.059 # Attachment '- Complex 4.cif' data_bera3_0m _database_code_depnum_ccdc_archive 'CCDC 820984' #TrackingRef '- Complex 4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C17 H16 B Cr2 N O8' _chemical_formula_sum 'C17 H16 B Cr2 N O8' _chemical_formula_weight 477.12 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' B B 0.0013 0.0007 '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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,-z 4 -x,1/2+y,1/2-z _cell_length_a 9.7455(14) _cell_length_b 12.2564(18) _cell_length_c 17.324(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2069.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4254 _cell_measurement_theta_min 2.4 _cell_measurement_theta_max 20.7 _exptl_crystal_description 'rectangular plate like' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.532 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 968 _exptl_absorpt_coefficient_mu 1.093 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7569 _exptl_absorpt_correction_T_max 0.9701 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Bruker kappa apex ccd' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean 0.3 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 32797 _diffrn_reflns_av_R_equivalents 0.0847 _diffrn_reflns_av_sigmaI/netI 0.0580 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4062 _reflns_number_gt 2937 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Bruker kappa apex ccd' _computing_cell_refinement 'Bruker saint' _computing_data_reduction 'Bruker saint' _computing_structure_solution 'Bruker saint' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics Ortep-III _computing_publication_material 'WinGX v1.80.05' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^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_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.03(3) _refine_ls_number_reflns 4062 _refine_ls_number_parameters 326 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0745 _refine_ls_R_factor_gt 0.0408 _refine_ls_wR_factor_ref 0.0872 _refine_ls_wR_factor_gt 0.0741 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 Cr1 Cr Uani 0.47696(7) 0.18952(5) 0.33817(3) 1.000 0.0378(2) . . Cr2 Cr Uani 0.99166(7) 0.35385(5) 0.05348(3) 1.000 0.0379(2) . . O1 O Uani 0.3549(4) 0.4050(3) 0.2988(3) 1.000 0.102(2) . . O2 O Uani 0.2121(4) 0.1483(3) 0.4206(2) 1.000 0.0753(14) . . O3 O Uani 0.3571(4) 0.0876(3) 0.1965(2) 1.000 0.0737(14) . . O4 O Uani 0.8998(4) 0.1181(3) 0.0633(2) 1.000 0.0743(14) . . O5 O Uani 0.7159(4) 0.4261(3) -0.0098(2) 1.000 0.0737(14) . . O6 O Uani 1.0880(4) 0.5872(3) 0.0301(3) 1.000 0.0843(16) . . O7 O Uani 1.2737(3) 0.2965(3) 0.11541(19) 1.000 0.0650(12) . . O8 O Uani 1.0929(4) 0.2979(4) -0.10393(19) 1.000 0.0877(16) . . N1 N Uani 0.9049(3) 0.3425(3) 0.27297(17) 1.000 0.0367(11) . . C1 C Uani 0.6942(4) 0.2397(3) 0.3209(2) 1.000 0.0327(12) . . C2 C Uani 0.6790(4) 0.1301(3) 0.3022(3) 1.000 0.0407(17) . . C3 C Uani 0.6236(5) 0.0543(4) 0.3545(3) 1.000 0.0533(19) . . C4 C Uani 0.5797(5) 0.0900(4) 0.4264(3) 1.000 0.0563(17) . . C5 C Uani 0.5920(5) 0.1991(5) 0.4462(3) 1.000 0.0553(19) . . C6 C Uani 0.6476(5) 0.2727(4) 0.3945(3) 1.000 0.0450(17) . . C7 C Uani 0.3146(5) 0.1629(4) 0.3883(2) 1.000 0.0483(16) . . C8 C Uani 0.4046(5) 0.3206(4) 0.3123(3) 1.000 0.0633(17) . . C9 C Uani 0.4030(5) 0.1283(4) 0.2512(3) 1.000 0.0497(17) . . C10 C Uani 0.7523(4) 0.3196(4) 0.2645(2) 1.000 0.0363(12) . . C11 C Uani 0.9318(6) 0.3987(5) 0.3476(3) 1.000 0.057(2) . . C12 C Uani 0.9850(6) 0.2397(4) 0.2692(3) 1.000 0.0540(17) . . C13 C Uani 0.9329(4) 0.2085(4) 0.0617(3) 1.000 0.0477(17) . . C14 C Uani 0.8175(5) 0.3973(4) 0.0154(3) 1.000 0.0470(17) . . C15 C Uani 1.0510(4) 0.5002(4) 0.0414(3) 1.000 0.0517(17) . . C16 C Uani 1.1665(5) 0.3171(4) 0.0931(2) 1.000 0.0457(16) . . C17 C Uani 1.0520(4) 0.3219(4) -0.0437(3) 1.000 0.0533(16) . . B1 B Uani 0.9500(6) 0.4258(4) 0.2059(3) 1.000 0.0423(19) . . H1A H Uiso 0.896(4) 0.498(3) 0.210(2) 1.000 0.055(13) . . H1B H Uiso 1.043(4) 0.443(3) 0.213(2) 1.000 0.046(13) . . H1C H Uiso 0.927(4) 0.383(3) 0.150(2) 1.000 0.039(10) . . H2 H Uiso 0.691(4) 0.103(3) 0.256(2) 1.000 0.024(10) . . H3 H Uiso 0.611(4) -0.013(3) 0.334(2) 1.000 0.052(13) . . H4 H Uiso 0.539(5) 0.038(4) 0.463(3) 1.000 0.085(16) . . H5 H Uiso 0.565(4) 0.225(3) 0.490(2) 1.000 0.041(13) . . H6 H Uiso 0.652(3) 0.339(3) 0.4046(18) 1.000 0.014(9) . . H10A H Uiso 0.735(4) 0.295(3) 0.213(2) 1.000 0.037(11) . . H10B H Uiso 0.709(4) 0.382(3) 0.265(2) 1.000 0.036(12) . . H11A H Uiso 0.870(6) 0.465(4) 0.346(3) 1.000 0.090(19) . . H11B H Uiso 1.032(4) 0.414(3) 0.349(2) 1.000 0.048(12) . . H11C H Uiso 0.913(4) 0.357(4) 0.388(2) 1.000 0.054(14) . . H12A H Uiso 0.954(3) 0.194(3) 0.313(2) 1.000 0.034(10) . . H12B H Uiso 1.075(4) 0.257(3) 0.272(2) 1.000 0.027(11) . . H12C H Uiso 0.950(5) 0.198(4) 0.222(3) 1.000 0.088(18) . . 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 0.0374(4) 0.0344(3) 0.0417(3) 0.0062(3) 0.0014(3) -0.0021(3) Cr2 0.0331(4) 0.0433(3) 0.0372(3) -0.0018(3) 0.0001(3) 0.0028(3) O1 0.101(4) 0.053(2) 0.151(4) 0.032(3) -0.021(3) 0.017(2) O2 0.056(2) 0.089(3) 0.081(2) -0.005(2) 0.0295(19) -0.006(2) O3 0.088(3) 0.076(2) 0.057(2) 0.0031(19) -0.014(2) -0.033(2) O4 0.076(2) 0.047(2) 0.100(3) -0.006(2) -0.003(2) -0.0039(18) O5 0.047(2) 0.072(2) 0.102(3) -0.009(2) -0.021(2) 0.0108(19) O6 0.057(2) 0.062(2) 0.134(4) 0.032(2) -0.009(2) -0.0096(19) O7 0.047(2) 0.067(2) 0.081(2) -0.0096(18) -0.0172(18) 0.0134(19) O8 0.066(2) 0.154(4) 0.043(2) -0.009(2) 0.0041(17) 0.032(3) N1 0.0324(19) 0.0402(19) 0.0374(17) -0.0017(16) 0.0025(15) -0.0024(16) C1 0.028(2) 0.031(2) 0.039(2) 0.0001(17) -0.0068(18) 0.0029(17) C2 0.037(3) 0.037(3) 0.048(3) -0.005(2) -0.003(2) 0.001(2) C3 0.050(3) 0.032(3) 0.078(4) 0.010(2) -0.010(3) 0.001(2) C4 0.049(3) 0.058(3) 0.062(3) 0.031(3) -0.003(2) -0.002(2) C5 0.051(3) 0.075(4) 0.040(3) 0.010(3) -0.003(2) -0.005(3) C6 0.040(3) 0.046(3) 0.049(3) -0.007(2) 0.000(2) -0.002(2) C7 0.052(3) 0.048(3) 0.045(2) 0.000(2) 0.004(2) 0.005(2) C8 0.060(3) 0.051(3) 0.079(3) 0.020(3) -0.014(3) -0.013(3) C9 0.045(3) 0.053(3) 0.051(3) 0.010(2) 0.006(2) -0.009(2) C10 0.036(2) 0.036(2) 0.037(2) 0.003(2) -0.0016(18) -0.001(2) C11 0.055(4) 0.077(4) 0.040(3) -0.001(3) -0.005(3) -0.019(3) C12 0.038(3) 0.053(3) 0.071(3) 0.019(3) 0.003(3) 0.010(3) C13 0.042(3) 0.044(3) 0.057(3) -0.012(2) -0.005(2) 0.009(2) C14 0.042(3) 0.044(3) 0.055(3) -0.008(2) -0.001(2) 0.003(2) C15 0.029(3) 0.065(3) 0.061(3) 0.009(2) -0.005(2) 0.009(2) C16 0.044(3) 0.047(3) 0.046(2) -0.002(2) 0.001(2) 0.006(2) C17 0.036(2) 0.079(3) 0.045(3) 0.001(2) -0.007(2) 0.007(2) B1 0.040(4) 0.043(3) 0.044(3) -0.002(2) 0.004(2) -0.008(3) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cr1 C1 2.225(4) . . yes Cr1 C2 2.190(4) . . yes Cr1 C3 2.207(5) . . yes Cr1 C4 2.197(5) . . yes Cr1 C5 2.185(5) . . yes Cr1 C6 2.181(5) . . yes Cr1 C7 1.834(5) . . yes Cr1 C8 1.811(5) . . yes Cr1 C9 1.831(5) . . yes Cr2 C13 1.877(5) . . yes Cr2 C14 1.897(5) . . yes Cr2 C15 1.896(5) . . yes Cr2 C16 1.891(5) . . yes Cr2 C17 1.826(5) . . yes Cr2 H1C 1.82(4) . . no O1 C8 1.166(6) . . yes O2 C7 1.159(6) . . yes O3 C9 1.161(6) . . yes O4 C13 1.154(6) . . yes O5 C14 1.138(6) . . yes O6 C15 1.143(6) . . yes O7 C16 1.142(6) . . yes O8 C17 1.155(6) . . yes N1 C10 1.521(5) . . yes N1 C12 1.484(6) . . yes N1 B1 1.608(6) . . yes N1 C11 1.488(6) . . yes C1 C6 1.413(6) . . no C1 C10 1.495(6) . . no C1 C2 1.390(5) . . no C2 C3 1.406(7) . . no C3 C4 1.388(7) . . no C4 C5 1.386(8) . . no C5 C6 1.382(8) . . no C2 H2 0.87(4) . . no C3 H3 0.91(4) . . no C4 H4 0.98(5) . . no C5 H5 0.86(4) . . no C6 H6 0.83(4) . . no C10 H10A 0.96(3) . . no C10 H10B 0.87(4) . . no C11 H11A 1.01(5) . . no C11 H11B 1.00(4) . . no C11 H11C 0.89(4) . . no C12 H12A 0.99(4) . . no C12 H12B 0.90(4) . . no C12 H12C 1.02(5) . . no B1 H1A 1.03(4) . . no B1 H1B 0.94(4) . . no B1 H1C 1.12(4) . . 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 C1 Cr1 C2 36.69(14) . . . yes C1 Cr1 C3 66.96(16) . . . yes C1 Cr1 C4 79.24(16) . . . yes C1 Cr1 C5 67.17(16) . . . yes C1 Cr1 C6 37.39(16) . . . yes C1 Cr1 C7 159.02(15) . . . yes C1 Cr1 C8 95.28(18) . . . yes C1 Cr1 C9 112.16(18) . . . yes C2 Cr1 C3 37.29(17) . . . yes C2 Cr1 C4 66.64(18) . . . yes C2 Cr1 C5 78.48(19) . . . yes C2 Cr1 C6 66.25(17) . . . yes C2 Cr1 C7 148.34(19) . . . yes C2 Cr1 C8 125.08(19) . . . yes C2 Cr1 C9 89.1(2) . . . yes C3 Cr1 C4 36.74(19) . . . yes C3 Cr1 C5 66.3(2) . . . yes C3 Cr1 C6 78.46(18) . . . yes C3 Cr1 C7 111.4(2) . . . yes C3 Cr1 C8 161.9(2) . . . yes C3 Cr1 C9 93.0(2) . . . yes C4 Cr1 C5 36.9(2) . . . yes C4 Cr1 C6 66.47(18) . . . yes C4 Cr1 C7 87.99(19) . . . yes C4 Cr1 C8 147.4(2) . . . yes C4 Cr1 C9 121.6(2) . . . yes C5 Cr1 C6 36.9(2) . . . yes C5 Cr1 C7 92.67(18) . . . yes C5 Cr1 C8 111.4(2) . . . yes C5 Cr1 C9 158.3(2) . . . yes C6 Cr1 C7 121.94(18) . . . yes C6 Cr1 C8 89.6(2) . . . yes C6 Cr1 C9 149.3(2) . . . yes C7 Cr1 C8 86.5(2) . . . yes C7 Cr1 C9 88.7(2) . . . yes C8 Cr1 C9 90.4(2) . . . yes C13 Cr2 C14 91.1(2) . . . yes C13 Cr2 C15 178.0(2) . . . yes C13 Cr2 C16 91.2(2) . . . yes C13 Cr2 C17 88.0(2) . . . yes C14 Cr2 C15 88.2(2) . . . yes C14 Cr2 C16 177.4(2) . . . yes C14 Cr2 C17 91.6(2) . . . yes C15 Cr2 C16 89.5(2) . . . yes C15 Cr2 C17 90.2(2) . . . yes C16 Cr2 C17 89.62(17) . . . yes C15 Cr2 H1C 91.2(12) . . . no C16 Cr2 H1C 91.5(12) . . . no C17 Cr2 H1C 178.3(8) . . . no C14 Cr2 H1C 87.4(12) . . . no C13 Cr2 H1C 90.6(12) . . . no C11 N1 B1 106.6(4) . . . yes C11 N1 C12 109.8(4) . . . yes C10 N1 C11 110.0(3) . . . yes C10 N1 C12 110.7(4) . . . yes C10 N1 B1 108.4(3) . . . yes C12 N1 B1 111.3(3) . . . yes C2 C1 C10 121.4(4) . . . no Cr1 C1 C2 70.3(2) . . . yes Cr1 C1 C6 69.6(3) . . . yes C6 C1 C10 121.6(4) . . . no C2 C1 C6 116.9(4) . . . no Cr1 C1 C10 129.0(3) . . . yes Cr1 C2 C3 72.0(3) . . . yes Cr1 C2 C1 73.0(2) . . . yes C1 C2 C3 122.0(4) . . . no Cr1 C3 C2 70.7(3) . . . yes Cr1 C3 C4 71.3(3) . . . yes C2 C3 C4 119.3(4) . . . no Cr1 C4 C5 71.1(3) . . . yes C3 C4 C5 120.0(5) . . . no Cr1 C4 C3 72.0(3) . . . yes Cr1 C5 C4 72.0(3) . . . yes Cr1 C5 C6 71.4(3) . . . yes C4 C5 C6 120.2(5) . . . no C1 C6 C5 121.6(5) . . . no Cr1 C6 C5 71.7(3) . . . yes Cr1 C6 C1 73.0(3) . . . yes Cr1 C7 O2 178.6(4) . . . yes Cr1 C8 O1 176.9(5) . . . yes Cr1 C9 O3 178.7(4) . . . yes N1 C10 C1 115.4(3) . . . yes Cr2 C13 O4 176.6(4) . . . yes Cr2 C14 O5 177.0(4) . . . yes Cr2 C15 O6 176.4(5) . . . yes Cr2 C16 O7 178.1(4) . . . yes Cr2 C17 O8 177.1(4) . . . yes Cr1 C2 H2 121(3) . . . no C1 C2 H2 125(2) . . . no C3 C2 H2 113(2) . . . no Cr1 C3 H3 123(2) . . . no C2 C3 H3 114(2) . . . no C4 C3 H3 127(2) . . . no Cr1 C4 H4 129(3) . . . no C3 C4 H4 120(3) . . . no C5 C4 H4 120(3) . . . no Cr1 C5 H5 128(3) . . . no C4 C5 H5 123(2) . . . no C6 C5 H5 117(2) . . . no Cr1 C6 H6 126(2) . . . no C1 C6 H6 117(2) . . . no C5 C6 H6 121(2) . . . no N1 C10 H10A 109(2) . . . no N1 C10 H10B 108(3) . . . no C1 C10 H10A 110(2) . . . no C1 C10 H10B 113(2) . . . no H10A C10 H10B 102(3) . . . no N1 C11 H11A 104(3) . . . no N1 C11 H11B 106(2) . . . no N1 C11 H11C 113(3) . . . no H11A C11 H11B 116(4) . . . no H11A C11 H11C 111(4) . . . no H11B C11 H11C 107(3) . . . no N1 C12 H12A 107(2) . . . no N1 C12 H12B 108(2) . . . no N1 C12 H12C 107(3) . . . no H12A C12 H12B 113(3) . . . no H12A C12 H12C 103(4) . . . no H12B C12 H12C 119(4) . . . no N1 B1 H1A 111(2) . . . no N1 B1 H1B 108(2) . . . no N1 B1 H1C 105.8(19) . . . no H1A B1 H1B 107(3) . . . no H1A B1 H1C 111(3) . . . no H1B B1 H1C 114(3) . . . no Cr2 H1C B1 144.6(28) . . . 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 C2 Cr1 C1 C6 -130.3(4) . . . . no C2 Cr1 C1 C10 115.0(4) . . . . no C3 Cr1 C1 C2 28.8(3) . . . . no C3 Cr1 C1 C6 -101.5(3) . . . . no C3 Cr1 C1 C10 143.8(4) . . . . no C4 Cr1 C1 C2 65.1(3) . . . . no C4 Cr1 C1 C6 -65.1(3) . . . . no C4 Cr1 C1 C10 -179.9(4) . . . . no C5 Cr1 C1 C2 101.7(3) . . . . no C5 Cr1 C1 C6 -28.6(3) . . . . no C5 Cr1 C1 C10 -143.4(4) . . . . no C6 Cr1 C1 C2 130.3(4) . . . . no C6 Cr1 C1 C10 -114.8(4) . . . . no C7 Cr1 C1 C2 118.6(5) . . . . no C7 Cr1 C1 C6 -11.6(6) . . . . no C7 Cr1 C1 C10 -126.4(5) . . . . no C8 Cr1 C1 C2 -147.4(3) . . . . no C8 Cr1 C1 C6 82.4(3) . . . . no C8 Cr1 C1 C10 -32.4(4) . . . . no C9 Cr1 C1 C2 -54.8(3) . . . . no C9 Cr1 C1 C6 175.0(3) . . . . no C9 Cr1 C1 C10 60.2(4) . . . . no C1 Cr1 C2 C3 133.0(4) . . . . no C3 Cr1 C2 C1 -133.0(4) . . . . no C4 Cr1 C2 C1 -103.9(3) . . . . no C4 Cr1 C2 C3 29.1(3) . . . . no C5 Cr1 C2 C1 -67.1(3) . . . . no C5 Cr1 C2 C3 65.9(3) . . . . no C6 Cr1 C2 C1 -30.4(2) . . . . no C6 Cr1 C2 C3 102.5(3) . . . . no C7 Cr1 C2 C1 -143.2(3) . . . . no C7 Cr1 C2 C3 -10.3(5) . . . . no C8 Cr1 C2 C1 41.0(4) . . . . no C8 Cr1 C2 C3 174.0(3) . . . . no C9 Cr1 C2 C1 130.8(3) . . . . no C9 Cr1 C2 C3 -96.2(3) . . . . no C1 Cr1 C3 C2 -28.4(3) . . . . no C1 Cr1 C3 C4 103.3(3) . . . . no C2 Cr1 C3 C4 131.7(4) . . . . no C4 Cr1 C3 C2 -131.7(4) . . . . no C5 Cr1 C3 C2 -102.5(3) . . . . no C5 Cr1 C3 C4 29.2(3) . . . . no C6 Cr1 C3 C2 -65.8(3) . . . . no C6 Cr1 C3 C4 65.9(3) . . . . no C7 Cr1 C3 C2 174.2(3) . . . . no C7 Cr1 C3 C4 -54.1(3) . . . . no C9 Cr1 C3 C2 84.5(3) . . . . no C9 Cr1 C3 C4 -143.8(3) . . . . no C1 Cr1 C4 C3 -65.7(3) . . . . no C1 Cr1 C4 C5 66.1(3) . . . . no C2 Cr1 C4 C3 -29.5(3) . . . . no C2 Cr1 C4 C5 102.3(3) . . . . no C3 Cr1 C4 C5 131.8(4) . . . . no C5 Cr1 C4 C3 -131.8(4) . . . . no C6 Cr1 C4 C3 -102.6(3) . . . . no C6 Cr1 C4 C5 29.2(3) . . . . no C7 Cr1 C4 C3 131.0(3) . . . . no C7 Cr1 C4 C5 -97.2(3) . . . . no C8 Cr1 C4 C3 -148.6(4) . . . . no C8 Cr1 C4 C5 -16.8(5) . . . . no C9 Cr1 C4 C3 43.8(4) . . . . no C9 Cr1 C4 C5 175.6(3) . . . . no C1 Cr1 C5 C4 -102.9(3) . . . . no C1 Cr1 C5 C6 28.9(3) . . . . no C2 Cr1 C5 C4 -66.3(3) . . . . no C2 Cr1 C5 C6 65.6(3) . . . . no C3 Cr1 C5 C4 -29.1(3) . . . . no C3 Cr1 C5 C6 102.7(3) . . . . no C4 Cr1 C5 C6 131.9(4) . . . . no C6 Cr1 C5 C4 -131.9(4) . . . . no C7 Cr1 C5 C4 83.1(3) . . . . no C7 Cr1 C5 C6 -145.1(3) . . . . no C8 Cr1 C5 C4 170.4(3) . . . . no C8 Cr1 C5 C6 -57.8(4) . . . . no C9 Cr1 C5 C4 -10.1(7) . . . . no C9 Cr1 C5 C6 121.8(6) . . . . no C1 Cr1 C6 C5 -132.7(4) . . . . no C2 Cr1 C6 C1 29.9(2) . . . . no C2 Cr1 C6 C5 -102.9(3) . . . . no C3 Cr1 C6 C1 67.0(3) . . . . no C3 Cr1 C6 C5 -65.7(3) . . . . no C4 Cr1 C6 C1 103.6(3) . . . . no C4 Cr1 C6 C5 -29.2(3) . . . . no C5 Cr1 C6 C1 132.7(4) . . . . no C7 Cr1 C6 C1 175.1(3) . . . . no C7 Cr1 C6 C5 42.4(4) . . . . no C8 Cr1 C6 C1 -99.3(3) . . . . no C8 Cr1 C6 C5 128.0(3) . . . . no C9 Cr1 C6 C1 -9.2(5) . . . . no C9 Cr1 C6 C5 -141.9(4) . . . . no C11 N1 C10 C1 -66.1(5) . . . . no C12 N1 C10 C1 55.4(4) . . . . no B1 N1 C10 C1 177.8(3) . . . . no Cr1 C1 C2 C3 -55.2(4) . . . . no C6 C1 C2 Cr1 53.4(4) . . . . no C6 C1 C2 C3 -1.8(6) . . . . no C10 C1 C2 Cr1 -124.4(4) . . . . no C10 C1 C2 C3 -179.5(4) . . . . no Cr1 C1 C6 C5 55.0(4) . . . . no C2 C1 C6 Cr1 -53.7(3) . . . . no C2 C1 C6 C5 1.3(7) . . . . no C10 C1 C6 Cr1 124.1(4) . . . . no C10 C1 C6 C5 179.0(4) . . . . no Cr1 C1 C10 N1 174.7(3) . . . . no C2 C1 C10 N1 -96.1(4) . . . . no C6 C1 C10 N1 86.3(5) . . . . no Cr1 C2 C3 C4 -54.1(4) . . . . no C1 C2 C3 Cr1 55.6(4) . . . . no C1 C2 C3 C4 1.5(7) . . . . no Cr1 C3 C4 C5 -54.5(4) . . . . no C2 C3 C4 Cr1 53.9(4) . . . . no C2 C3 C4 C5 -0.6(7) . . . . no Cr1 C4 C5 C6 -54.8(4) . . . . no C3 C4 C5 Cr1 54.9(4) . . . . no C3 C4 C5 C6 0.2(7) . . . . no Cr1 C5 C6 C1 -55.6(4) . . . . no C4 C5 C6 Cr1 55.1(4) . . . . no C4 C5 C6 C1 -0.5(7) . . . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C3 H3 O1 0.91(4) 2.53(4) 3.232(7) 134(3) 4_645 yes _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.310 _refine_diff_density_min -0.340 _refine_diff_density_rms 0.060