data_2 _audit_creation_method SHELXL-97 _chemical_melting_point 227 _chemical_formula_moiety 'C22 H24 B10 N4' _chemical_formula_sum 'C22 H24 B10 N4' _chemical_formula_weight 452.55 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' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M P4(3) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x, z+3/4' 'y, -x, z+1/4' _cell_length_a 11.2311(11) _cell_length_b 11.2311(11) _cell_length_c 19.104(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2409.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 909 _cell_measurement_theta_min 3 _cell_measurement_theta_max 29 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_diffrn 1.247 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 936 _exptl_absorpt_coefficient_mu 0.068 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.807153 _exptl_absorpt_correction_T_max 0.928094 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1998a)' _diffrn_ambient_temperature 120(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 1000 CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 9659 _diffrn_reflns_av_R_equivalents 0.0180 _diffrn_reflns_av_sigmaI/netI 0.0306 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 2 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.10 _diffrn_reflns_theta_max 30.04 _reflns_number_total 5287 _reflns_number_gt 4609 _reflns_threshold_expression 'I>2\s(I)' _computing_data_collection 'SMART (Bruker, 1998b)' _computing_cell_refinement 'SAINTPlus (Bruker, 1998a)' _computing_data_reduction 'SAINTPlus (Bruker, 1998a)' _computing_structure_solution 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_structure_refinement 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_molecular_graphics 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_publication_material 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _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^)+(0.0100P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.9(19) _refine_ls_number_reflns 5287 _refine_ls_number_parameters 365 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0556 _refine_ls_R_factor_gt 0.0487 _refine_ls_wR_factor_ref 0.0940 _refine_ls_wR_factor_gt 0.0915 _refine_ls_goodness_of_fit_ref 0.988 _refine_ls_restrained_S_all 0.988 _refine_ls_shift/su_max 0.000 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.36187(17) 0.89404(17) 0.22837(13) 0.0219(5) Uani 1 1 d . . . C2 C 0.48446(18) 0.88796(17) 0.17405(13) 0.0227(5) Uani 1 1 d . . . B3 B 0.4986(2) 0.9409(2) 0.25884(16) 0.0229(6) Uani 1 1 d . . . H3 H 0.5165(18) 1.0306(19) 0.2673(12) 0.018(6) Uiso 1 1 d . . . B4 B 0.4003(2) 0.8547(2) 0.31133(17) 0.0251(6) Uani 1 1 d . . . H4 H 0.358(2) 0.898(2) 0.3519(14) 0.028(6) Uiso 1 1 d . . . B5 B 0.3233(2) 0.7544(2) 0.25514(16) 0.0253(6) Uani 1 1 d . . . H5 H 0.231(2) 0.737(2) 0.2608(13) 0.028(6) Uiso 1 1 d . . . B6 B 0.3755(2) 0.7792(2) 0.16806(16) 0.0239(6) Uani 1 1 d . . . H6 H 0.3159(18) 0.7790(18) 0.1213(12) 0.014(5) Uiso 1 1 d . . . B7 B 0.6063(2) 0.8435(2) 0.22132(16) 0.0241(6) Uani 1 1 d . . . H7 H 0.6907(19) 0.8822(18) 0.2079(12) 0.019(6) Uiso 1 1 d . . . B8 B 0.5541(2) 0.8197(2) 0.30821(16) 0.0248(6) Uani 1 1 d . . . H8 H 0.609(2) 0.843(2) 0.3509(13) 0.024(6) Uiso 1 1 d . . . B9 B 0.4454(2) 0.7036(2) 0.30575(17) 0.0264(6) Uani 1 1 d . . . H9 H 0.431(2) 0.646(2) 0.3490(15) 0.039(7) Uiso 1 1 d . . . B10 B 0.4298(2) 0.6572(2) 0.21679(16) 0.0260(6) Uani 1 1 d . . . H10 H 0.4110(19) 0.5663(19) 0.2029(13) 0.021(6) Uiso 1 1 d . . . B11 B 0.5291(2) 0.7434(2) 0.16526(17) 0.0257(6) Uani 1 1 d . . . H11 H 0.570(2) 0.724(2) 0.1129(13) 0.026(6) Uiso 1 1 d . . . B12 B 0.5727(2) 0.6967(2) 0.25025(16) 0.0272(6) Uani 1 1 d . . . H12 H 0.639(2) 0.630(2) 0.2573(14) 0.029(7) Uiso 1 1 d . . . C13 C 0.26436(17) 0.98140(17) 0.20778(13) 0.0216(5) Uani 1 1 d . . . N14 N 0.17565(15) 0.93064(15) 0.17299(11) 0.0238(4) Uani 1 1 d . . . C15 C 0.09354(18) 1.00237(19) 0.14408(13) 0.0256(5) Uani 1 1 d . . . N16 N 0.10302(17) 1.12081(16) 0.14066(12) 0.0312(5) Uani 1 1 d . . . N17 N 0.18670(17) 1.17212(16) 0.18011(12) 0.0300(5) Uani 1 1 d . . . C18 C 0.26185(18) 1.10586(17) 0.21802(13) 0.0231(5) Uani 1 1 d . . . C19 C 0.33572(17) 1.17573(17) 0.26770(13) 0.0229(5) Uani 1 1 d . . . C20 C 0.32844(18) 1.15253(19) 0.33930(14) 0.0278(6) Uani 1 1 d . . . H20 H 0.2784 1.0929 0.3559 0.033 Uiso 1 1 calc R . . C21 C 0.3966(2) 1.2192(2) 0.38555(15) 0.0306(6) Uani 1 1 d . . . H21 H 0.3933 1.2031 0.4333 0.037 Uiso 1 1 calc R . . C22 C 0.46958(19) 1.3096(2) 0.36102(15) 0.0320(6) Uani 1 1 d . . . H22 H 0.5154 1.3533 0.3924 0.038 Uiso 1 1 calc R . . C23 C 0.47470(19) 1.33519(19) 0.29037(15) 0.0305(6) Uani 1 1 d . . . H23 H 0.5231 1.3965 0.2742 0.037 Uiso 1 1 calc R . . C24 C 0.40699(18) 1.26878(18) 0.24364(14) 0.0267(5) Uani 1 1 d . . . H24 H 0.4092 1.2865 0.1961 0.032 Uiso 1 1 calc R . . C25 C -0.01025(19) 0.94221(19) 0.11116(14) 0.0279(5) Uani 1 1 d . . . N26 N -0.08304(18) 1.00953(19) 0.07172(13) 0.0387(6) Uani 1 1 d . . . C27 C -0.1765(2) 0.9534(3) 0.04340(17) 0.0456(8) Uani 1 1 d . . . H27 H -0.2283 0.9978 0.0159 0.055 Uiso 1 1 calc R . . C28 C -0.2011(2) 0.8342(2) 0.05233(16) 0.0407(7) Uani 1 1 d . . . H28 H -0.2670 0.7999 0.0309 0.049 Uiso 1 1 calc R . . C29 C -0.1267(2) 0.7665(2) 0.09345(17) 0.0435(7) Uani 1 1 d . . . H29 H -0.1413 0.6860 0.1009 0.052 Uiso 1 1 calc R . . C30 C -0.0291(2) 0.8226(2) 0.12349(16) 0.0380(7) Uani 1 1 d . . . H30 H 0.0232 0.7799 0.1517 0.046 Uiso 1 1 calc R . . C31 C 0.49568(18) 0.97469(18) 0.11483(13) 0.0232(5) Uani 1 1 d . . . C32 C 0.4566(2) 0.94466(19) 0.04826(14) 0.0303(6) Uani 1 1 d . . . H32 H 0.4198 0.8716 0.0407 0.036 Uiso 1 1 calc R . . C33 C 0.4722(2) 1.0235(2) -0.00726(15) 0.0326(6) Uani 1 1 d . . . H33 H 0.4470 1.0022 -0.0519 0.039 Uiso 1 1 calc R . . C34 C 0.5252(2) 1.1336(2) 0.00347(15) 0.0309(6) Uani 1 1 d . . . H34 H 0.5343 1.1868 -0.0335 0.037 Uiso 1 1 calc R . . C35 C 0.5641(2) 1.1631(2) 0.06971(15) 0.0342(6) Uani 1 1 d . . . H35 H 0.5991 1.2370 0.0774 0.041 Uiso 1 1 calc R . . C36 C 0.5517(2) 1.0843(2) 0.12470(14) 0.0306(6) Uani 1 1 d . . . H36 H 0.5809 1.1044 0.1687 0.037 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0194(8) 0.0210(8) 0.0254(17) -0.0007(9) -0.0007(8) -0.0008(7) C2 0.0234(9) 0.0228(9) 0.0220(17) -0.0036(9) 0.0003(9) 0.0010(7) B3 0.0234(10) 0.0238(11) 0.0214(19) -0.0023(10) -0.0018(10) 0.0002(8) B4 0.0243(11) 0.0246(11) 0.026(2) -0.0019(10) -0.0028(11) 0.0007(8) B5 0.0257(11) 0.0199(10) 0.030(2) 0.0004(10) -0.0023(11) -0.0003(8) B6 0.0243(11) 0.0202(10) 0.027(2) -0.0039(10) -0.0017(10) -0.0010(8) B7 0.0222(10) 0.0275(11) 0.0227(19) -0.0009(10) -0.0028(10) 0.0028(8) B8 0.0237(10) 0.0268(11) 0.024(2) 0.0009(10) -0.0018(11) 0.0036(8) B9 0.0296(12) 0.0241(11) 0.026(2) 0.0009(11) -0.0021(11) 0.0047(9) B10 0.0292(11) 0.0221(10) 0.027(2) 0.0000(10) -0.0042(11) 0.0018(8) B11 0.0265(11) 0.0216(10) 0.029(2) -0.0003(11) -0.0022(11) 0.0043(8) B12 0.0271(11) 0.0253(11) 0.029(2) -0.0029(11) 0.0008(11) 0.0052(9) C13 0.0242(9) 0.0230(9) 0.0177(17) 0.0027(8) 0.0008(8) 0.0011(7) N14 0.0252(8) 0.0255(8) 0.0207(14) 0.0004(8) -0.0013(8) -0.0001(6) C15 0.0256(10) 0.0279(10) 0.0233(18) 0.0005(9) -0.0031(9) 0.0001(8) N16 0.0323(10) 0.0277(9) 0.0337(16) 0.0016(9) -0.0083(9) 0.0011(7) N17 0.0335(10) 0.0247(9) 0.0318(15) -0.0002(8) -0.0049(9) 0.0041(7) C18 0.0253(9) 0.0236(9) 0.0203(16) -0.0006(9) 0.0025(9) -0.0008(7) C19 0.0231(9) 0.0217(9) 0.0241(18) -0.0016(9) -0.0020(9) 0.0052(7) C20 0.0241(10) 0.0258(10) 0.033(2) 0.0013(10) 0.0006(9) 0.0008(8) C21 0.0308(11) 0.0371(12) 0.0238(18) -0.0012(10) 0.0006(10) 0.0054(9) C22 0.0288(11) 0.0327(11) 0.035(2) -0.0078(11) -0.0059(10) -0.0017(8) C23 0.0264(10) 0.0264(10) 0.039(2) -0.0012(10) -0.0029(10) -0.0016(8) C24 0.0277(10) 0.0262(10) 0.0262(18) 0.0024(9) 0.0012(9) 0.0038(8) C25 0.0230(9) 0.0324(11) 0.0282(18) -0.0021(10) -0.0034(9) 0.0011(8) N26 0.0294(10) 0.0447(11) 0.0420(18) 0.0119(11) -0.0094(9) -0.0027(9) C27 0.0302(12) 0.0664(18) 0.040(2) 0.0190(15) -0.0128(12) -0.0066(12) C28 0.0293(11) 0.0577(16) 0.035(2) -0.0015(14) -0.0074(12) -0.0115(11) C29 0.0321(12) 0.0374(13) 0.061(2) -0.0049(13) -0.0076(12) -0.0052(10) C30 0.0286(11) 0.0318(11) 0.054(2) -0.0036(12) -0.0127(12) 0.0021(9) C31 0.0236(9) 0.0260(10) 0.0201(16) 0.0014(9) 0.0027(9) 0.0019(7) C32 0.0396(12) 0.0275(10) 0.0238(19) -0.0022(10) -0.0039(11) -0.0039(9) C33 0.0430(13) 0.0374(12) 0.0175(19) -0.0011(10) -0.0011(11) -0.0005(10) C34 0.0347(11) 0.0294(11) 0.0287(19) 0.0079(10) 0.0090(11) 0.0032(9) C35 0.0416(13) 0.0301(11) 0.031(2) -0.0026(10) 0.0071(11) -0.0094(9) C36 0.0351(12) 0.0339(11) 0.0227(18) -0.0034(10) 0.0018(10) -0.0096(9) 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 C1 C13 1.522(3) . ? C1 B4 1.701(4) . ? C1 B5 1.706(3) . ? C1 B3 1.724(3) . ? C1 C2 1.725(3) . ? C1 B6 1.737(3) . ? C2 C31 1.498(3) . ? C2 B11 1.707(3) . ? C2 B7 1.714(3) . ? C2 B3 1.733(4) . ? C2 B6 1.733(3) . ? B3 B8 1.770(4) . ? B3 B4 1.778(4) . ? B3 B7 1.782(3) . ? B4 B8 1.772(3) . ? B4 B9 1.774(3) . ? B4 B5 1.781(4) . ? B5 B9 1.772(4) . ? B5 B10 1.778(4) . ? B5 B6 1.786(4) . ? B6 B10 1.765(4) . ? B6 B11 1.772(3) . ? B7 B11 1.778(4) . ? B7 B12 1.779(3) . ? B7 B8 1.780(4) . ? B8 B12 1.783(4) . ? B8 B9 1.787(3) . ? B9 B12 1.782(4) . ? B9 B10 1.786(4) . ? B10 B11 1.775(4) . ? B10 B12 1.783(4) . ? B11 B12 1.775(4) . ? C13 N14 1.326(3) . ? C13 C18 1.412(3) . ? N14 C15 1.343(3) . ? C15 N16 1.336(3) . ? C15 C25 1.487(3) . ? N16 N17 1.335(3) . ? N17 C18 1.338(3) . ? C18 C19 1.485(3) . ? C19 C20 1.395(4) . ? C19 C24 1.394(3) . ? C20 C21 1.388(3) . ? C21 C22 1.387(3) . ? C22 C23 1.381(4) . ? C23 C24 1.390(3) . ? C25 N26 1.344(3) . ? C25 C30 1.381(3) . ? N26 C27 1.339(3) . ? C27 C28 1.378(4) . ? C28 C29 1.376(4) . ? C29 C30 1.388(3) . ? C31 C32 1.387(4) . ? C31 C36 1.395(3) . ? C32 C33 1.393(4) . ? C33 C34 1.387(3) . ? C34 C35 1.379(4) . ? C35 C36 1.381(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 C13 C1 B4 126.20(19) . . ? C13 C1 B5 119.17(16) . . ? B4 C1 B5 63.03(15) . . ? C13 C1 B3 122.07(16) . . ? B4 C1 B3 62.53(15) . . ? B5 C1 B3 113.94(17) . . ? C13 C1 C2 116.38(18) . . ? B4 C1 C2 110.35(16) . . ? B5 C1 C2 110.28(15) . . ? B3 C1 C2 60.32(14) . . ? C13 C1 B6 111.77(18) . . ? B4 C1 B6 113.77(16) . . ? B5 C1 B6 62.49(15) . . ? B3 C1 B6 111.87(16) . . ? C2 C1 B6 60.08(13) . . ? C31 C2 B11 121.3(2) . . ? C31 C2 B7 121.36(17) . . ? B11 C2 B7 62.64(14) . . ? C31 C2 C1 119.70(16) . . ? B11 C2 C1 109.33(16) . . ? B7 C2 C1 109.36(19) . . ? C31 C2 B3 118.36(17) . . ? B11 C2 B3 113.05(19) . . ? B7 C2 B3 62.26(15) . . ? C1 C2 B3 59.81(13) . . ? C31 C2 B6 117.90(19) . . ? B11 C2 B6 61.98(13) . . ? B7 C2 B6 113.13(17) . . ? C1 C2 B6 60.28(13) . . ? B3 C2 B6 111.61(18) . . ? C1 B3 C2 59.88(14) . . ? C1 B3 B8 105.00(16) . . ? C2 B3 B8 105.44(17) . . ? C1 B3 B4 58.10(14) . . ? C2 B3 B4 106.48(17) . . ? B8 B3 B4 59.95(14) . . ? C1 B3 B7 106.32(18) . . ? C2 B3 B7 58.34(14) . . ? B8 B3 B7 60.17(15) . . ? B4 B3 B7 108.29(17) . . ? C1 B4 B8 105.9(2) . . ? C1 B4 B9 105.3(2) . . ? B8 B4 B9 60.52(14) . . ? C1 B4 B3 59.37(15) . . ? B8 B4 B3 59.79(14) . . ? B9 B4 B3 108.06(19) . . ? C1 B4 B5 58.63(15) . . ? B8 B4 B5 108.22(18) . . ? B9 B4 B5 59.79(14) . . ? B3 B4 B5 107.8(2) . . ? C1 B5 B9 105.23(16) . . ? C1 B5 B10 105.65(18) . . ? B9 B5 B10 60.43(15) . . ? C1 B5 B4 58.34(14) . . ? B9 B5 B4 59.91(14) . . ? B10 B5 B4 108.06(17) . . ? C1 B5 B6 59.59(14) . . ? B9 B5 B6 107.72(18) . . ? B10 B5 B6 59.38(15) . . ? B4 B5 B6 107.65(17) . . ? C2 B6 C1 59.64(13) . . ? C2 B6 B10 105.56(17) . . ? C1 B6 B10 104.9(2) . . ? C2 B6 B11 58.29(12) . . ? C1 B6 B11 105.91(17) . . ? B10 B6 B11 60.23(14) . . ? C2 B6 B5 106.29(18) . . ? C1 B6 B5 57.92(14) . . ? B10 B6 B5 60.08(16) . . ? B11 B6 B5 108.21(19) . . ? C2 B7 B11 58.50(13) . . ? C2 B7 B12 105.35(17) . . ? B11 B7 B12 59.88(15) . . ? C2 B7 B8 105.80(17) . . ? B11 B7 B8 107.84(18) . . ? B12 B7 B8 60.12(15) . . ? C2 B7 B3 59.41(14) . . ? B11 B7 B3 107.43(17) . . ? B12 B7 B3 107.48(18) . . ? B8 B7 B3 59.57(15) . . ? B3 B8 B4 60.26(14) . . ? B3 B8 B7 60.26(15) . . ? B4 B8 B7 108.6(2) . . ? B3 B8 B12 107.9(2) . . ? B4 B8 B12 107.89(18) . . ? B7 B8 B12 59.91(15) . . ? B3 B8 B9 107.85(17) . . ? B4 B8 B9 59.79(13) . . ? B7 B8 B9 108.0(2) . . ? B12 B8 B9 59.89(15) . . ? B5 B9 B4 60.30(14) . . ? B5 B9 B12 108.1(2) . . ? B4 B9 B12 107.84(18) . . ? B5 B9 B10 59.95(15) . . ? B4 B9 B10 108.0(2) . . ? B12 B9 B10 59.96(16) . . ? B5 B9 B8 107.97(18) . . ? B4 B9 B8 59.69(13) . . ? B12 B9 B8 59.94(15) . . ? B10 B9 B8 107.7(2) . . ? B6 B10 B11 60.06(14) . . ? B6 B10 B5 60.54(15) . . ? B11 B10 B5 108.45(17) . . ? B6 B10 B12 107.88(17) . . ? B11 B10 B12 59.87(15) . . ? B5 B10 B12 107.77(18) . . ? B6 B10 B9 108.00(17) . . ? B11 B10 B9 107.89(18) . . ? B5 B10 B9 59.62(15) . . ? B12 B10 B9 59.90(15) . . ? C2 B11 B6 59.73(12) . . ? C2 B11 B10 106.27(18) . . ? B6 B11 B10 59.70(14) . . ? C2 B11 B12 105.79(19) . . ? B6 B11 B12 107.9(2) . . ? B10 B11 B12 60.31(16) . . ? C2 B11 B7 58.86(13) . . ? B6 B11 B7 108.26(17) . . ? B10 B11 B7 108.5(2) . . ? B12 B11 B7 60.09(15) . . ? B11 B12 B7 60.03(15) . . ? B11 B12 B9 108.04(18) . . ? B7 B12 B9 108.32(16) . . ? B11 B12 B8 107.84(17) . . ? B7 B12 B8 59.97(15) . . ? B9 B12 B8 60.17(14) . . ? B11 B12 B10 59.82(15) . . ? B7 B12 B10 108.05(18) . . ? B9 B12 B10 60.14(16) . . ? B8 B12 B10 108.06(17) . . ? N14 C13 C18 118.68(18) . . ? N14 C13 C1 113.14(17) . . ? C18 C13 C1 128.08(19) . . ? C13 N14 C15 117.64(17) . . ? N16 C15 N14 124.23(19) . . ? N16 C15 C25 119.61(19) . . ? N14 C15 C25 116.08(18) . . ? N17 N16 C15 117.26(19) . . ? N16 N17 C18 120.62(18) . . ? N17 C18 C13 119.2(2) . . ? N17 C18 C19 113.86(18) . . ? C13 C18 C19 126.92(19) . . ? C20 C19 C24 119.8(2) . . ? C20 C19 C18 119.7(2) . . ? C24 C19 C18 120.4(2) . . ? C21 C20 C19 119.4(2) . . ? C22 C21 C20 120.4(3) . . ? C23 C22 C21 120.5(2) . . ? C22 C23 C24 119.5(2) . . ? C23 C24 C19 120.3(2) . . ? N26 C25 C30 123.4(2) . . ? N26 C25 C15 117.3(2) . . ? C30 C25 C15 119.4(2) . . ? C27 N26 C25 116.0(2) . . ? N26 C27 C28 124.4(2) . . ? C29 C28 C27 119.0(2) . . ? C28 C29 C30 117.7(2) . . ? C25 C30 C29 119.5(2) . . ? C32 C31 C36 118.8(2) . . ? C32 C31 C2 120.51(19) . . ? C36 C31 C2 120.6(2) . . ? C31 C32 C33 120.2(2) . . ? C34 C33 C32 120.6(3) . . ? C35 C34 C33 119.0(2) . . ? C34 C35 C36 120.8(2) . . ? C35 C36 C31 120.5(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 C13 C1 C2 C31 6.0(3) . . . . ? B4 C1 C2 C31 -146.45(19) . . . . ? B5 C1 C2 C31 145.80(19) . . . . ? B3 C1 C2 C31 -107.5(2) . . . . ? B6 C1 C2 C31 107.1(2) . . . . ? C13 C1 C2 B11 -140.43(19) . . . . ? B4 C1 C2 B11 67.1(2) . . . . ? B5 C1 C2 B11 -0.7(2) . . . . ? B3 C1 C2 B11 106.0(2) . . . . ? B6 C1 C2 B11 -39.34(18) . . . . ? C13 C1 C2 B7 152.72(17) . . . . ? B4 C1 C2 B7 0.2(2) . . . . ? B5 C1 C2 B7 -67.5(2) . . . . ? B3 C1 C2 B7 39.17(16) . . . . ? B6 C1 C2 B7 -106.19(18) . . . . ? C13 C1 C2 B3 113.6(2) . . . . ? B4 C1 C2 B3 -38.95(15) . . . . ? B5 C1 C2 B3 -106.70(19) . . . . ? B6 C1 C2 B3 -145.36(18) . . . . ? C13 C1 C2 B6 -101.1(2) . . . . ? B4 C1 C2 B6 106.41(18) . . . . ? B5 C1 C2 B6 38.66(18) . . . . ? B3 C1 C2 B6 145.36(18) . . . . ? C13 C1 B3 C2 -104.3(2) . . . . ? B4 C1 B3 C2 138.37(16) . . . . ? B5 C1 B3 C2 100.57(19) . . . . ? B6 C1 B3 C2 32.06(17) . . . . ? C13 C1 B3 B8 156.3(2) . . . . ? B4 C1 B3 B8 38.97(18) . . . . ? B5 C1 B3 B8 1.2(3) . . . . ? C2 C1 B3 B8 -99.40(18) . . . . ? B6 C1 B3 B8 -67.3(2) . . . . ? C13 C1 B3 B4 117.4(2) . . . . ? B5 C1 B3 B4 -37.80(18) . . . . ? C2 C1 B3 B4 -138.37(16) . . . . ? B6 C1 B3 B4 -106.31(19) . . . . ? C13 C1 B3 B7 -140.9(2) . . . . ? B4 C1 B3 B7 101.7(2) . . . . ? B5 C1 B3 B7 63.9(2) . . . . ? C2 C1 B3 B7 -36.66(17) . . . . ? B6 C1 B3 B7 -4.6(3) . . . . ? C31 C2 B3 C1 109.72(19) . . . . ? B11 C2 B3 C1 -99.70(18) . . . . ? B7 C2 B3 C1 -137.68(17) . . . . ? B6 C2 B3 C1 -32.07(15) . . . . ? C31 C2 B3 B8 -151.65(18) . . . . ? B11 C2 B3 B8 -1.1(2) . . . . ? B7 C2 B3 B8 -39.05(15) . . . . ? C1 C2 B3 B8 98.63(17) . . . . ? B6 C2 B3 B8 66.57(19) . . . . ? C31 C2 B3 B4 145.74(17) . . . . ? B11 C2 B3 B4 -63.7(2) . . . . ? B7 C2 B3 B4 -101.66(18) . . . . ? C1 C2 B3 B4 36.02(14) . . . . ? B6 C2 B3 B4 4.0(2) . . . . ? C31 C2 B3 B7 -112.6(2) . . . . ? B11 C2 B3 B7 37.98(17) . . . . ? C1 C2 B3 B7 137.68(17) . . . . ? B6 C2 B3 B7 105.61(18) . . . . ? C13 C1 B4 B8 -150.26(19) . . . . ? B5 C1 B4 B8 101.97(18) . . . . ? B3 C1 B4 B8 -39.10(15) . . . . ? C2 C1 B4 B8 -1.1(2) . . . . ? B6 C1 B4 B8 64.2(2) . . . . ? C13 C1 B4 B9 146.64(19) . . . . ? B5 C1 B4 B9 38.88(16) . . . . ? B3 C1 B4 B9 -102.19(18) . . . . ? C2 C1 B4 B9 -64.20(19) . . . . ? B6 C1 B4 B9 1.1(2) . . . . ? C13 C1 B4 B3 -111.2(2) . . . . ? B5 C1 B4 B3 141.06(17) . . . . ? C2 C1 B4 B3 37.99(14) . . . . ? B6 C1 B4 B3 103.29(17) . . . . ? C13 C1 B4 B5 107.8(2) . . . . ? B3 C1 B4 B5 -141.06(17) . . . . ? C2 C1 B4 B5 -103.07(16) . . . . ? B6 C1 B4 B5 -37.78(16) . . . . ? C2 B3 B4 C1 -36.81(14) . . . . ? B8 B3 B4 C1 -135.42(19) . . . . ? B7 B3 B4 C1 -98.2(2) . . . . ? C1 B3 B4 B8 135.42(19) . . . . ? C2 B3 B4 B8 98.61(18) . . . . ? B7 B3 B4 B8 37.21(19) . . . . ? C1 B3 B4 B9 97.5(2) . . . . ? C2 B3 B4 B9 60.7(2) . . . . ? B8 B3 B4 B9 -37.93(19) . . . . ? B7 B3 B4 B9 -0.7(3) . . . . ? C1 B3 B4 B5 34.31(15) . . . . ? C2 B3 B4 B5 -2.5(2) . . . . ? B8 B3 B4 B5 -101.11(19) . . . . ? B7 B3 B4 B5 -63.9(2) . . . . ? C13 C1 B5 B9 -157.3(2) . . . . ? B4 C1 B5 B9 -38.91(18) . . . . ? B3 C1 B5 B9 -1.3(3) . . . . ? C2 C1 B5 B9 64.3(2) . . . . ? B6 C1 B5 B9 101.89(19) . . . . ? C13 C1 B5 B10 139.8(2) . . . . ? B4 C1 B5 B10 -101.85(19) . . . . ? B3 C1 B5 B10 -64.3(2) . . . . ? C2 C1 B5 B10 1.3(2) . . . . ? B6 C1 B5 B10 38.94(17) . . . . ? C13 C1 B5 B4 -118.4(2) . . . . ? B3 C1 B5 B4 37.60(18) . . . . ? C2 C1 B5 B4 103.17(18) . . . . ? B6 C1 B5 B4 140.79(17) . . . . ? C13 C1 B5 B6 100.9(2) . . . . ? B4 C1 B5 B6 -140.79(17) . . . . ? B3 C1 B5 B6 -103.20(19) . . . . ? C2 C1 B5 B6 -37.63(16) . . . . ? B8 B4 B5 C1 -97.8(2) . . . . ? B9 B4 B5 C1 -135.54(19) . . . . ? B3 B4 B5 C1 -34.62(15) . . . . ? C1 B4 B5 B9 135.54(19) . . . . ? B8 B4 B5 B9 37.70(19) . . . . ? B3 B4 B5 B9 100.92(19) . . . . ? C1 B4 B5 B10 97.6(2) . . . . ? B8 B4 B5 B10 -0.2(3) . . . . ? B9 B4 B5 B10 -37.93(19) . . . . ? B3 B4 B5 B10 63.0(2) . . . . ? C1 B4 B5 B6 34.89(15) . . . . ? B8 B4 B5 B6 -62.9(2) . . . . ? B9 B4 B5 B6 -100.65(19) . . . . ? B3 B4 B5 B6 0.3(2) . . . . ? C31 C2 B6 C1 -110.08(19) . . . . ? B11 C2 B6 C1 137.3(2) . . . . ? B7 C2 B6 C1 99.9(2) . . . . ? B3 C2 B6 C1 31.90(16) . . . . ? C31 C2 B6 B10 151.51(19) . . . . ? B11 C2 B6 B10 38.93(19) . . . . ? B7 C2 B6 B10 1.4(3) . . . . ? C1 C2 B6 B10 -98.4(2) . . . . ? B3 C2 B6 B10 -66.5(2) . . . . ? C31 C2 B6 B11 112.6(2) . . . . ? B7 C2 B6 B11 -37.5(2) . . . . ? C1 C2 B6 B11 -137.3(2) . . . . ? B3 C2 B6 B11 -105.4(2) . . . . ? C31 C2 B6 B5 -145.76(18) . . . . ? B11 C2 B6 B5 101.7(2) . . . . ? B7 C2 B6 B5 64.2(2) . . . . ? C1 C2 B6 B5 -35.68(15) . . . . ? B3 C2 B6 B5 -3.8(2) . . . . ? C13 C1 B6 C2 108.79(19) . . . . ? B4 C1 B6 C2 -100.66(18) . . . . ? B5 C1 B6 C2 -138.65(17) . . . . ? B3 C1 B6 C2 -32.15(18) . . . . ? C13 C1 B6 B10 -151.67(17) . . . . ? B4 C1 B6 B10 -1.1(2) . . . . ? B5 C1 B6 B10 -39.10(16) . . . . ? B3 C1 B6 B10 67.4(2) . . . . ? C2 C1 B6 B10 99.54(17) . . . . ? C13 C1 B6 B11 145.61(18) . . . . ? B4 C1 B6 B11 -63.8(2) . . . . ? B5 C1 B6 B11 -101.8(2) . . . . ? B3 C1 B6 B11 4.7(2) . . . . ? C2 C1 B6 B11 36.82(16) . . . . ? C13 C1 B6 B5 -112.56(19) . . . . ? B4 C1 B6 B5 37.99(16) . . . . ? B3 C1 B6 B5 106.50(19) . . . . ? C2 C1 B6 B5 138.65(17) . . . . ? C1 B5 B6 C2 36.43(14) . . . . ? B9 B5 B6 C2 -61.2(2) . . . . ? B10 B5 B6 C2 -98.88(17) . . . . ? B4 B5 B6 C2 2.1(2) . . . . ? B9 B5 B6 C1 -97.59(17) . . . . ? B10 B5 B6 C1 -135.31(17) . . . . ? B4 B5 B6 C1 -34.38(15) . . . . ? C1 B5 B6 B10 135.31(17) . . . . ? B9 B5 B6 B10 37.72(16) . . . . ? B4 B5 B6 B10 100.93(18) . . . . ? C1 B5 B6 B11 97.72(17) . . . . ? B9 B5 B6 B11 0.1(2) . . . . ? B10 B5 B6 B11 -37.59(16) . . . . ? B4 B5 B6 B11 63.3(2) . . . . ? C31 C2 B7 B11 -111.7(2) . . . . ? C1 C2 B7 B11 102.31(18) . . . . ? B3 C2 B7 B11 140.39(19) . . . . ? B6 C2 B7 B11 37.23(19) . . . . ? C31 C2 B7 B12 -150.6(2) . . . . ? B11 C2 B7 B12 -38.88(18) . . . . ? C1 C2 B7 B12 63.4(2) . . . . ? B3 C2 B7 B12 101.51(19) . . . . ? B6 C2 B7 B12 -1.7(3) . . . . ? C31 C2 B7 B8 146.79(19) . . . . ? B11 C2 B7 B8 -101.54(19) . . . . ? C1 C2 B7 B8 0.8(2) . . . . ? B3 C2 B7 B8 38.85(16) . . . . ? B6 C2 B7 B8 -64.3(2) . . . . ? C31 C2 B7 B3 107.9(2) . . . . ? B11 C2 B7 B3 -140.39(19) . . . . ? C1 C2 B7 B3 -38.08(15) . . . . ? B6 C2 B7 B3 -103.2(2) . . . . ? C1 B3 B7 C2 37.36(17) . . . . ? B8 B3 B7 C2 135.58(17) . . . . ? B4 B3 B7 C2 98.46(19) . . . . ? C1 B3 B7 B11 2.6(3) . . . . ? C2 B3 B7 B11 -34.74(17) . . . . ? B8 B3 B7 B11 100.8(2) . . . . ? B4 B3 B7 B11 63.7(3) . . . . ? C1 B3 B7 B12 -60.5(2) . . . . ? C2 B3 B7 B12 -97.83(19) . . . . ? B8 B3 B7 B12 37.74(18) . . . . ? B4 B3 B7 B12 0.6(3) . . . . ? C1 B3 B7 B8 -98.22(19) . . . . ? C2 B3 B7 B8 -135.58(17) . . . . ? B4 B3 B7 B8 -37.12(18) . . . . ? C1 B3 B8 B4 -38.09(18) . . . . ? C2 B3 B8 B4 -100.38(18) . . . . ? B7 B3 B8 B4 -138.6(2) . . . . ? C1 B3 B8 B7 100.5(2) . . . . ? C2 B3 B8 B7 38.18(15) . . . . ? B4 B3 B8 B7 138.6(2) . . . . ? C1 B3 B8 B12 62.7(2) . . . . ? C2 B3 B8 B12 0.4(2) . . . . ? B4 B3 B8 B12 100.8(2) . . . . ? B7 B3 B8 B12 -37.74(17) . . . . ? C1 B3 B8 B9 -0.5(3) . . . . ? C2 B3 B8 B9 -62.8(2) . . . . ? B4 B3 B8 B9 37.55(19) . . . . ? B7 B3 B8 B9 -101.0(2) . . . . ? C1 B4 B8 B3 38.89(16) . . . . ? B9 B4 B8 B3 137.8(2) . . . . ? B5 B4 B8 B3 100.5(2) . . . . ? C1 B4 B8 B7 1.6(2) . . . . ? B9 B4 B8 B7 100.5(2) . . . . ? B3 B4 B8 B7 -37.33(17) . . . . ? B5 B4 B8 B7 63.1(2) . . . . ? C1 B4 B8 B12 -61.9(2) . . . . ? B9 B4 B8 B12 37.1(2) . . . . ? B3 B4 B8 B12 -100.8(2) . . . . ? B5 B4 B8 B12 -0.3(3) . . . . ? C1 B4 B8 B9 -98.9(2) . . . . ? B3 B4 B8 B9 -137.8(2) . . . . ? B5 B4 B8 B9 -37.4(2) . . . . ? C2 B7 B8 B3 -38.77(15) . . . . ? B11 B7 B8 B3 -100.13(17) . . . . ? B12 B7 B8 B3 -137.67(18) . . . . ? C2 B7 B8 B4 -1.4(2) . . . . ? B11 B7 B8 B4 -62.8(2) . . . . ? B12 B7 B8 B4 -100.34(19) . . . . ? B3 B7 B8 B4 37.33(16) . . . . ? C2 B7 B8 B12 98.90(18) . . . . ? B11 B7 B8 B12 37.54(15) . . . . ? B3 B7 B8 B12 137.67(18) . . . . ? C2 B7 B8 B9 61.90(19) . . . . ? B11 B7 B8 B9 0.5(2) . . . . ? B12 B7 B8 B9 -37.00(16) . . . . ? B3 B7 B8 B9 100.67(17) . . . . ? C1 B5 B9 B4 38.16(18) . . . . ? B10 B5 B9 B4 137.8(2) . . . . ? B6 B5 B9 B4 100.53(19) . . . . ? C1 B5 B9 B12 -62.5(2) . . . . ? B10 B5 B9 B12 37.13(17) . . . . ? B4 B5 B9 B12 -100.65(19) . . . . ? B6 B5 B9 B12 -0.1(2) . . . . ? C1 B5 B9 B10 -99.62(19) . . . . ? B4 B5 B9 B10 -137.8(2) . . . . ? B6 B5 B9 B10 -37.25(16) . . . . ? C1 B5 B9 B8 0.9(3) . . . . ? B10 B5 B9 B8 100.5(2) . . . . ? B4 B5 B9 B8 -37.27(19) . . . . ? B6 B5 B9 B8 63.3(2) . . . . ? C1 B4 B9 B5 -38.32(16) . . . . ? B8 B4 B9 B5 -138.1(2) . . . . ? B3 B4 B9 B5 -100.5(2) . . . . ? C1 B4 B9 B12 62.7(2) . . . . ? B8 B4 B9 B12 -37.08(19) . . . . ? B3 B4 B9 B12 0.5(3) . . . . ? B5 B4 B9 B12 101.1(2) . . . . ? C1 B4 B9 B10 -0.6(2) . . . . ? B8 B4 B9 B10 -100.4(2) . . . . ? B3 B4 B9 B10 -62.8(2) . . . . ? B5 B4 B9 B10 37.70(17) . . . . ? C1 B4 B9 B8 99.8(2) . . . . ? B3 B4 B9 B8 37.61(19) . . . . ? B5 B4 B9 B8 138.1(2) . . . . ? B3 B8 B9 B5 -0.2(3) . . . . ? B4 B8 B9 B5 37.5(2) . . . . ? B7 B8 B9 B5 -63.9(2) . . . . ? B12 B8 B9 B5 -100.9(2) . . . . ? B3 B8 B9 B4 -37.8(2) . . . . ? B7 B8 B9 B4 -101.4(2) . . . . ? B12 B8 B9 B4 -138.5(2) . . . . ? B3 B8 B9 B12 100.7(2) . . . . ? B4 B8 B9 B12 138.5(2) . . . . ? B7 B8 B9 B12 37.01(17) . . . . ? B3 B8 B9 B10 63.1(2) . . . . ? B4 B8 B9 B10 100.9(2) . . . . ? B7 B8 B9 B10 -0.6(2) . . . . ? B12 B8 B9 B10 -37.60(17) . . . . ? C2 B6 B10 B11 -38.01(17) . . . . ? C1 B6 B10 B11 -100.06(18) . . . . ? B5 B6 B10 B11 -138.13(19) . . . . ? C2 B6 B10 B5 100.11(19) . . . . ? C1 B6 B10 B5 38.07(15) . . . . ? B11 B6 B10 B5 138.13(19) . . . . ? C2 B6 B10 B12 -0.6(2) . . . . ? C1 B6 B10 B12 -62.7(2) . . . . ? B11 B6 B10 B12 37.40(19) . . . . ? B5 B6 B10 B12 -100.7(2) . . . . ? C2 B6 B10 B9 62.7(2) . . . . ? C1 B6 B10 B9 0.6(2) . . . . ? B11 B6 B10 B9 100.7(2) . . . . ? B5 B6 B10 B9 -37.43(16) . . . . ? C1 B5 B10 B6 -39.04(16) . . . . ? B9 B5 B10 B6 -137.93(17) . . . . ? B4 B5 B10 B6 -100.23(19) . . . . ? C1 B5 B10 B11 -1.5(3) . . . . ? B9 B5 B10 B11 -100.4(2) . . . . ? B4 B5 B10 B11 -62.7(2) . . . . ? B6 B5 B10 B11 37.57(18) . . . . ? C1 B5 B10 B12 61.9(2) . . . . ? B9 B5 B10 B12 -37.02(18) . . . . ? B4 B5 B10 B12 0.7(3) . . . . ? B6 B5 B10 B12 100.91(19) . . . . ? C1 B5 B10 B9 98.89(19) . . . . ? B4 B5 B10 B9 37.70(18) . . . . ? B6 B5 B10 B9 137.93(17) . . . . ? B5 B9 B10 B6 37.83(16) . . . . ? B4 B9 B10 B6 0.0(2) . . . . ? B12 B9 B10 B6 -100.65(18) . . . . ? B8 B9 B10 B6 -63.1(2) . . . . ? B5 B9 B10 B11 101.31(18) . . . . ? B4 B9 B10 B11 63.5(2) . . . . ? B12 B9 B10 B11 -37.17(15) . . . . ? B8 B9 B10 B11 0.4(2) . . . . ? B4 B9 B10 B5 -37.85(16) . . . . ? B12 B9 B10 B5 -138.49(18) . . . . ? B8 B9 B10 B5 -100.90(17) . . . . ? B5 B9 B10 B12 138.49(18) . . . . ? B4 B9 B10 B12 100.63(19) . . . . ? B8 B9 B10 B12 37.59(15) . . . . ? C31 C2 B11 B6 -107.3(2) . . . . ? B7 C2 B11 B6 140.9(2) . . . . ? C1 C2 B11 B6 38.58(18) . . . . ? B3 C2 B11 B6 103.1(2) . . . . ? C31 C2 B11 B10 -146.1(2) . . . . ? B7 C2 B11 B10 102.1(2) . . . . ? C1 C2 B11 B10 -0.3(2) . . . . ? B3 C2 B11 B10 64.3(2) . . . . ? B6 C2 B11 B10 -38.85(18) . . . . ? C31 C2 B11 B12 150.86(19) . . . . ? B7 C2 B11 B12 39.08(17) . . . . ? C1 C2 B11 B12 -63.3(2) . . . . ? B3 C2 B11 B12 1.3(2) . . . . ? B6 C2 B11 B12 -101.9(2) . . . . ? C31 C2 B11 B7 111.8(2) . . . . ? C1 C2 B11 B7 -102.4(2) . . . . ? B3 C2 B11 B7 -37.82(18) . . . . ? B6 C2 B11 B7 -140.9(2) . . . . ? C1 B6 B11 C2 -37.44(17) . . . . ? B10 B6 B11 C2 -135.8(2) . . . . ? B5 B6 B11 C2 -98.26(19) . . . . ? C2 B6 B11 B10 135.8(2) . . . . ? C1 B6 B11 B10 98.3(2) . . . . ? B5 B6 B11 B10 37.52(17) . . . . ? C2 B6 B11 B12 98.2(2) . . . . ? C1 B6 B11 B12 60.7(2) . . . . ? B10 B6 B11 B12 -37.60(17) . . . . ? B5 B6 B11 B12 -0.1(2) . . . . ? C2 B6 B11 B7 34.61(18) . . . . ? C1 B6 B11 B7 -2.8(2) . . . . ? B10 B6 B11 B7 -101.2(2) . . . . ? B5 B6 B11 B7 -63.7(2) . . . . ? B6 B10 B11 C2 38.86(17) . . . . ? B5 B10 B11 C2 1.1(3) . . . . ? B12 B10 B11 C2 -99.2(2) . . . . ? B9 B10 B11 C2 -62.0(2) . . . . ? B5 B10 B11 B6 -37.78(19) . . . . ? B12 B10 B11 B6 -138.07(19) . . . . ? B9 B10 B11 B6 -100.88(19) . . . . ? B6 B10 B11 B12 138.07(19) . . . . ? B5 B10 B11 B12 100.3(2) . . . . ? B9 B10 B11 B12 37.19(15) . . . . ? B6 B10 B11 B7 100.80(18) . . . . ? B5 B10 B11 B7 63.0(2) . . . . ? B12 B10 B11 B7 -37.27(16) . . . . ? B9 B10 B11 B7 -0.1(2) . . . . ? B12 B7 B11 C2 135.59(19) . . . . ? B8 B7 B11 C2 97.95(18) . . . . ? B3 B7 B11 C2 35.11(18) . . . . ? C2 B7 B11 B6 -34.97(18) . . . . ? B12 B7 B11 B6 100.6(2) . . . . ? B8 B7 B11 B6 63.0(2) . . . . ? B3 B7 B11 B6 0.1(3) . . . . ? C2 B7 B11 B10 -98.23(18) . . . . ? B12 B7 B11 B10 37.36(16) . . . . ? B8 B7 B11 B10 -0.3(2) . . . . ? B3 B7 B11 B10 -63.1(2) . . . . ? C2 B7 B11 B12 -135.59(19) . . . . ? B8 B7 B11 B12 -37.64(15) . . . . ? B3 B7 B11 B12 -100.5(2) . . . . ? C2 B11 B12 B7 -38.49(15) . . . . ? B6 B11 B12 B7 -101.17(18) . . . . ? B10 B11 B12 B7 -138.50(18) . . . . ? C2 B11 B12 B9 62.7(2) . . . . ? B6 B11 B12 B9 0.0(2) . . . . ? B10 B11 B12 B9 -37.33(16) . . . . ? B7 B11 B12 B9 101.18(18) . . . . ? C2 B11 B12 B8 -0.9(2) . . . . ? B6 B11 B12 B8 -63.6(2) . . . . ? B10 B11 B12 B8 -100.92(18) . . . . ? B7 B11 B12 B8 37.58(16) . . . . ? C2 B11 B12 B10 100.01(18) . . . . ? B6 B11 B12 B10 37.34(16) . . . . ? B7 B11 B12 B10 138.50(18) . . . . ? C2 B7 B12 B11 38.22(17) . . . . ? B8 B7 B12 B11 137.89(17) . . . . ? B3 B7 B12 B11 100.39(19) . . . . ? C2 B7 B12 B9 -62.5(2) . . . . ? B11 B7 B12 B9 -100.7(2) . . . . ? B8 B7 B12 B9 37.19(18) . . . . ? B3 B7 B12 B9 -0.3(3) . . . . ? C2 B7 B12 B8 -99.67(19) . . . . ? B11 B7 B12 B8 -137.89(17) . . . . ? B3 B7 B12 B8 -37.50(18) . . . . ? C2 B7 B12 B10 1.2(2) . . . . ? B11 B7 B12 B10 -37.04(18) . . . . ? B8 B7 B12 B10 100.85(19) . . . . ? B3 B7 B12 B10 63.3(2) . . . . ? B5 B9 B12 B11 0.1(2) . . . . ? B4 B9 B12 B11 -63.7(2) . . . . ? B10 B9 B12 B11 37.19(16) . . . . ? B8 B9 B12 B11 -100.65(19) . . . . ? B5 B9 B12 B7 63.6(2) . . . . ? B4 B9 B12 B7 -0.1(3) . . . . ? B10 B9 B12 B7 100.7(2) . . . . ? B8 B9 B12 B7 -37.11(18) . . . . ? B5 B9 B12 B8 100.72(19) . . . . ? B4 B9 B12 B8 36.98(18) . . . . ? B10 B9 B12 B8 137.84(18) . . . . ? B5 B9 B12 B10 -37.12(16) . . . . ? B4 B9 B12 B10 -100.9(2) . . . . ? B8 B9 B12 B10 -137.84(18) . . . . ? B3 B8 B12 B11 0.3(2) . . . . ? B4 B8 B12 B11 64.0(2) . . . . ? B7 B8 B12 B11 -37.60(16) . . . . ? B9 B8 B12 B11 100.98(19) . . . . ? B3 B8 B12 B7 37.90(16) . . . . ? B4 B8 B12 B7 101.6(2) . . . . ? B9 B8 B12 B7 138.59(19) . . . . ? B3 B8 B12 B9 -100.69(19) . . . . ? B4 B8 B12 B9 -37.03(18) . . . . ? B7 B8 B12 B9 -138.59(19) . . . . ? B3 B8 B12 B10 -62.9(2) . . . . ? B4 B8 B12 B10 0.7(3) . . . . ? B7 B8 B12 B10 -100.8(2) . . . . ? B9 B8 B12 B10 37.75(18) . . . . ? B6 B10 B12 B11 -37.48(18) . . . . ? B5 B10 B12 B11 -101.43(19) . . . . ? B9 B10 B12 B11 -138.33(17) . . . . ? B6 B10 B12 B7 -0.4(3) . . . . ? B11 B10 B12 B7 37.13(17) . . . . ? B5 B10 B12 B7 -64.3(2) . . . . ? B9 B10 B12 B7 -101.20(19) . . . . ? B6 B10 B12 B9 100.8(2) . . . . ? B11 B10 B12 B9 138.33(17) . . . . ? B5 B10 B12 B9 36.90(17) . . . . ? B6 B10 B12 B8 63.1(2) . . . . ? B11 B10 B12 B8 100.56(19) . . . . ? B5 B10 B12 B8 -0.9(3) . . . . ? B9 B10 B12 B8 -37.77(18) . . . . ? B4 C1 C13 N14 -115.0(2) . . . . ? B5 C1 C13 N14 -38.6(3) . . . . ? B3 C1 C13 N14 167.5(2) . . . . ? C2 C1 C13 N14 97.4(2) . . . . ? B6 C1 C13 N14 31.1(3) . . . . ? B4 C1 C13 C18 68.6(3) . . . . ? B5 C1 C13 C18 145.0(2) . . . . ? B3 C1 C13 C18 -8.9(4) . . . . ? C2 C1 C13 C18 -78.9(3) . . . . ? B6 C1 C13 C18 -145.3(2) . . . . ? C18 C13 N14 C15 5.8(3) . . . . ? C1 C13 N14 C15 -171.0(2) . . . . ? C13 N14 C15 N16 8.6(4) . . . . ? C13 N14 C15 C25 -174.6(2) . . . . ? N14 C15 N16 N17 -13.7(4) . . . . ? C25 C15 N16 N17 169.6(2) . . . . ? C15 N16 N17 C18 3.8(3) . . . . ? N16 N17 C18 C13 9.8(3) . . . . ? N16 N17 C18 C19 -170.4(2) . . . . ? N14 C13 C18 N17 -14.8(3) . . . . ? C1 C13 C18 N17 161.4(2) . . . . ? N14 C13 C18 C19 165.4(2) . . . . ? C1 C13 C18 C19 -18.4(4) . . . . ? N17 C18 C19 C20 120.0(2) . . . . ? C13 C18 C19 C20 -60.2(3) . . . . ? N17 C18 C19 C24 -56.3(3) . . . . ? C13 C18 C19 C24 123.5(2) . . . . ? C24 C19 C20 C21 -2.9(3) . . . . ? C18 C19 C20 C21 -179.19(19) . . . . ? C19 C20 C21 C22 1.2(3) . . . . ? C20 C21 C22 C23 0.5(3) . . . . ? C21 C22 C23 C24 -0.7(3) . . . . ? C22 C23 C24 C19 -1.0(3) . . . . ? C20 C19 C24 C23 2.8(3) . . . . ? C18 C19 C24 C23 179.04(19) . . . . ? N16 C15 C25 N26 7.9(4) . . . . ? N14 C15 C25 N26 -169.0(2) . . . . ? N16 C15 C25 C30 -170.5(2) . . . . ? N14 C15 C25 C30 12.5(4) . . . . ? C30 C25 N26 C27 -0.8(4) . . . . ? C15 C25 N26 C27 -179.2(2) . . . . ? C25 N26 C27 C28 0.0(5) . . . . ? N26 C27 C28 C29 0.7(5) . . . . ? C27 C28 C29 C30 -0.6(5) . . . . ? N26 C25 C30 C29 0.9(4) . . . . ? C15 C25 C30 C29 179.3(3) . . . . ? C28 C29 C30 C25 -0.1(4) . . . . ? B11 C2 C31 C32 48.1(3) . . . . ? B7 C2 C31 C32 123.0(2) . . . . ? C1 C2 C31 C32 -94.4(2) . . . . ? B3 C2 C31 C32 -163.88(19) . . . . ? B6 C2 C31 C32 -24.5(3) . . . . ? B11 C2 C31 C36 -128.3(2) . . . . ? B7 C2 C31 C36 -53.3(3) . . . . ? C1 C2 C31 C36 89.3(2) . . . . ? B3 C2 C31 C36 19.8(3) . . . . ? B6 C2 C31 C36 159.2(2) . . . . ? C36 C31 C32 C33 -0.7(3) . . . . ? C2 C31 C32 C33 -177.0(2) . . . . ? C31 C32 C33 C34 -1.1(4) . . . . ? C32 C33 C34 C35 1.2(3) . . . . ? C33 C34 C35 C36 0.5(4) . . . . ? C34 C35 C36 C31 -2.2(4) . . . . ? C32 C31 C36 C35 2.3(3) . . . . ? C2 C31 C36 C35 178.7(2) . . . . ? _diffrn_measured_fraction_theta_max 0.820 _diffrn_reflns_theta_full 30.04 _diffrn_measured_fraction_theta_full 0.820 _refine_diff_density_max 0.215 _refine_diff_density_min -0.238 _refine_diff_density_rms 0.044 #===END data_4 _audit_creation_method SHELXL-97 _chemical_formula_moiety 'C24 H28 B9 N5' _chemical_formula_sum 'C24 H28 B9 N5' _chemical_formula_weight 483.80 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' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.885(3) _cell_length_b 17.343(6) _cell_length_c 14.540(5) _cell_angle_alpha 90.00 _cell_angle_beta 105.938(10) _cell_angle_gamma 90.00 _cell_volume 2639.5(15) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 606 _cell_measurement_theta_min 3 _cell_measurement_theta_max 20 _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.217 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1008 _exptl_absorpt_coefficient_mu 0.068 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.187498 _exptl_absorpt_correction_T_max 0.694784 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1998a)' _diffrn_ambient_temperature 120(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 1000 CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12971 _diffrn_reflns_av_R_equivalents 0.1471 _diffrn_reflns_av_sigmaI/netI 0.2769 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.39 _diffrn_reflns_theta_max 26.02 _reflns_number_total 4926 _reflns_number_gt 1650 _reflns_threshold_expression 'I>2\s(I)' _computing_data_collection 'SMART (Bruker, 1998b)' _computing_cell_refinement 'SAINTPlus (Bruker, 1998a)' _computing_data_reduction 'SAINTPlus (Bruker, 1998a)' _computing_structure_solution 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_structure_refinement 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_molecular_graphics 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_publication_material 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _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^)+(0.0010P)^2^+0.0050P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4926 _refine_ls_number_parameters 384 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2113 _refine_ls_R_factor_gt 0.0646 _refine_ls_wR_factor_ref 0.0931 _refine_ls_wR_factor_gt 0.0765 _refine_ls_goodness_of_fit_ref 0.911 _refine_ls_restrained_S_all 0.911 _refine_ls_shift/su_max 0.000 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.3891(3) 0.24676(18) 0.0005(2) 0.0343(8) Uani 1 1 d . . . N1S N 0.8081(4) 0.4450(3) 0.0146(3) 0.1205(17) Uani 1 1 d . . . C2 C 0.4627(2) 0.16645(18) 0.0072(2) 0.0329(8) Uani 1 1 d . . . C2S C 0.8567(4) 0.3993(3) -0.0215(4) 0.0882(17) Uani 1 1 d . . . B3 B 0.4239(3) 0.1125(2) -0.0867(3) 0.0404(11) Uani 1 1 d . . . H3 H 0.4348(19) 0.0488(14) -0.0729(17) 0.023(7) Uiso 1 1 d . . . C3S C 0.9021(4) 0.3300(3) -0.0617(4) 0.147(2) Uani 1 1 d . . . H3S H 0.9494 0.3454 -0.1054 0.221 Uiso 1 1 calc R . . H2S H 0.8301 0.2994 -0.0949 0.221 Uiso 1 1 calc R . . H1S H 0.9562 0.3002 -0.0108 0.221 Uiso 1 1 calc R . . B4 B 0.3020(3) 0.1652(2) -0.1747(3) 0.0364(10) Uani 1 1 d . . . H1 H 0.261(2) 0.1761(15) -0.1219(18) 0.021(7) Uiso 1 1 d . . . H4 H 0.2237(19) 0.1385(13) -0.2390(16) 0.019(6) Uiso 1 1 d . . . B5 B 0.2821(3) 0.2521(3) -0.1050(3) 0.0394(11) Uani 1 1 d . . . H5 H 0.198(2) 0.2858(14) -0.1238(15) 0.022(7) Uiso 1 1 d . . . B6 B 0.5486(3) 0.2495(2) -0.0020(3) 0.0424(11) Uani 1 1 d . . . H6 H 0.616(2) 0.2743(14) 0.0574(17) 0.028(7) Uiso 1 1 d . . . B7 B 0.5709(3) 0.1656(2) -0.0635(3) 0.0408(11) Uani 1 1 d . . . H7 H 0.667(2) 0.1194(15) -0.0340(18) 0.047(8) Uiso 1 1 d . . . B8 B 0.4643(3) 0.1655(3) -0.1784(3) 0.0464(11) Uani 1 1 d . . . H8 H 0.496(2) 0.1342(14) -0.2492(18) 0.034(7) Uiso 1 1 d . . . B9 B 0.3724(3) 0.2545(2) -0.1907(3) 0.0386(10) Uani 1 1 d . . . H9 H 0.335(2) 0.2855(13) -0.2570(16) 0.018(7) Uiso 1 1 d . . . B10 B 0.4294(3) 0.3052(3) -0.0808(3) 0.0413(11) Uani 1 1 d . . . H10 H 0.416(2) 0.3675(19) -0.0829(19) 0.052(10) Uiso 1 1 d . . . B11 B 0.5395(3) 0.2528(2) -0.1258(3) 0.0411(11) Uani 1 1 d . . . H11 H 0.609(2) 0.2831(15) -0.1482(18) 0.032(8) Uiso 1 1 d . . . C12 C 0.3661(3) 0.28322(18) 0.0889(2) 0.0342(9) Uani 1 1 d . . . C13 C 0.2531(3) 0.32399(18) 0.0830(3) 0.0397(9) Uani 1 1 d . . . H13 H 0.1935 0.3289 0.0237 0.048 Uiso 1 1 calc R . . C14 C 0.2264(3) 0.3571(2) 0.1615(3) 0.0467(10) Uani 1 1 d . . . H14 H 0.1513 0.3850 0.1542 0.056 Uiso 1 1 calc R . . C15 C 0.3120(3) 0.3487(2) 0.2518(2) 0.0491(10) Uani 1 1 d . . . H15 H 0.2933 0.3685 0.3058 0.059 Uiso 1 1 calc R . . C16 C 0.4265(3) 0.30997(19) 0.2591(3) 0.0494(10) Uani 1 1 d . . . H16 H 0.4855 0.3051 0.3187 0.059 Uiso 1 1 calc R . . C17 C 0.4541(3) 0.27867(18) 0.1798(2) 0.0371(9) Uani 1 1 d . . . H17 H 0.5321 0.2542 0.1866 0.044 Uiso 1 1 calc R . . C18 C 0.4947(3) 0.12280(19) 0.0995(2) 0.0360(9) Uani 1 1 d . . . N19 N 0.6169(2) 0.10316(14) 0.1379(2) 0.0348(7) Uani 1 1 d . . . C20 C 0.6398(3) 0.06335(19) 0.2213(3) 0.0405(9) Uani 1 1 d . . . N21 N 0.5572(3) 0.04786(17) 0.2710(2) 0.0539(9) Uani 1 1 d . . . N22 N 0.4319(3) 0.06488(16) 0.2301(2) 0.0557(9) Uani 1 1 d . . . C23 C 0.3997(3) 0.09876(19) 0.1429(3) 0.0416(9) Uani 1 1 d . . . C24 C 0.2587(3) 0.10973(19) 0.1026(3) 0.0388(9) Uani 1 1 d . . . C25 C 0.1955(3) 0.07501(19) 0.0165(3) 0.0457(9) Uani 1 1 d . . . H25 H 0.2402 0.0461 -0.0174 0.055 Uiso 1 1 calc R . . C26 C 0.0632(3) 0.08442(19) -0.0180(3) 0.0486(10) Uani 1 1 d . . . H26 H 0.0195 0.0598 -0.0743 0.058 Uiso 1 1 calc R . . C27 C -0.0052(3) 0.1303(2) 0.0306(3) 0.0463(10) Uani 1 1 d . . . H27 H -0.0924 0.1386 0.0053 0.056 Uiso 1 1 calc R . . C28 C 0.0595(3) 0.1624(2) 0.1159(3) 0.0466(9) Uani 1 1 d . . . H28 H 0.0151 0.1915 0.1500 0.056 Uiso 1 1 calc R . . C29 C 0.1914(3) 0.1523(2) 0.1529(3) 0.0462(10) Uani 1 1 d . . . H29 H 0.2338 0.1742 0.2114 0.055 Uiso 1 1 calc R . . C30 C 0.7714(3) 0.03566(18) 0.2622(2) 0.0332(8) Uani 1 1 d . . . N31 N 0.7939(2) -0.00661(16) 0.3437(2) 0.0418(8) Uani 1 1 d . . . H31 H 0.7182 -0.0196 0.3725 0.050 Uiso 1 1 d . . . C32 C 0.9084(3) -0.03701(18) 0.3880(3) 0.0429(9) Uani 1 1 d . . . H32 H 0.9185 -0.0673 0.4424 0.051 Uiso 1 1 calc R . . C33 C 1.0102(3) -0.0227(2) 0.3517(3) 0.0514(11) Uani 1 1 d . . . H33 H 1.0909 -0.0411 0.3834 0.062 Uiso 1 1 calc R . . C34 C 0.9926(3) 0.01907(19) 0.2682(2) 0.0450(10) Uani 1 1 d . . . H34 H 1.0602 0.0271 0.2417 0.054 Uiso 1 1 calc R . . C35 C 0.8706(3) 0.04926(18) 0.2239(2) 0.0405(9) Uani 1 1 d . . . H35 H 0.8577 0.0785 0.1685 0.049 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0356(17) 0.026(2) 0.037(2) 0.0026(19) 0.0031(15) -0.0017(14) N1S 0.137(4) 0.165(5) 0.060(3) -0.031(3) 0.028(3) 0.030(3) C2 0.0375(17) 0.028(2) 0.032(2) 0.0090(18) 0.0088(15) 0.0040(15) C2S 0.066(3) 0.089(4) 0.120(5) -0.034(4) 0.044(3) 0.004(3) B3 0.048(2) 0.022(3) 0.049(3) 0.001(2) 0.009(2) -0.0013(18) C3S 0.079(3) 0.181(7) 0.160(6) -0.025(5) -0.004(3) 0.013(4) B4 0.039(2) 0.036(3) 0.038(3) -0.003(2) 0.015(2) 0.0000(18) B5 0.033(2) 0.033(3) 0.044(3) 0.007(2) -0.0018(19) -0.0020(19) B6 0.030(2) 0.039(3) 0.052(3) 0.002(3) 0.001(2) -0.0057(19) B7 0.041(2) 0.035(3) 0.045(3) -0.003(2) 0.0087(19) 0.0008(19) B8 0.048(2) 0.046(3) 0.045(3) 0.010(2) 0.010(2) 0.009(2) B9 0.034(2) 0.046(3) 0.033(3) 0.005(2) 0.0055(18) 0.0061(19) B10 0.033(2) 0.038(3) 0.053(3) 0.004(2) 0.0124(19) -0.0047(18) B11 0.039(2) 0.037(3) 0.047(3) 0.013(2) 0.0112(19) -0.0029(19) C12 0.0365(19) 0.025(2) 0.040(2) -0.0016(18) 0.0094(17) -0.0074(14) C13 0.0337(18) 0.040(3) 0.043(2) 0.0020(19) 0.0067(16) -0.0054(16) C14 0.0374(19) 0.053(3) 0.050(3) -0.007(2) 0.0138(19) 0.0025(16) C15 0.047(2) 0.058(3) 0.045(3) -0.008(2) 0.0163(19) -0.0050(18) C16 0.050(2) 0.045(3) 0.047(3) -0.005(2) 0.0046(18) -0.0063(18) C17 0.0372(18) 0.037(2) 0.036(2) 0.0019(19) 0.0079(18) -0.0023(14) C18 0.040(2) 0.027(2) 0.040(2) 0.0003(18) 0.0090(17) -0.0015(15) N19 0.0355(16) 0.0233(18) 0.0402(19) 0.0033(14) 0.0015(13) 0.0018(12) C20 0.042(2) 0.034(2) 0.041(3) 0.004(2) 0.0032(19) -0.0058(16) N21 0.0417(18) 0.056(2) 0.058(2) 0.0236(17) 0.0033(16) 0.0009(14) N22 0.0443(19) 0.050(2) 0.069(2) 0.0231(19) 0.0086(16) -0.0074(14) C23 0.047(2) 0.033(2) 0.043(3) 0.009(2) 0.0099(18) -0.0110(16) C24 0.0396(19) 0.035(2) 0.042(2) 0.004(2) 0.0105(18) -0.0055(16) C25 0.052(2) 0.040(3) 0.049(3) 0.007(2) 0.0190(19) -0.0062(17) C26 0.050(2) 0.043(3) 0.048(3) 0.010(2) 0.006(2) -0.0084(18) C27 0.041(2) 0.053(3) 0.046(3) 0.013(2) 0.0143(19) -0.0060(18) C28 0.047(2) 0.045(3) 0.051(2) 0.000(2) 0.0183(19) -0.0035(17) C29 0.038(2) 0.056(3) 0.042(2) 0.001(2) 0.0076(17) -0.0088(17) C30 0.044(2) 0.024(2) 0.026(2) 0.0003(18) 0.0013(17) -0.0018(15) N31 0.0502(18) 0.034(2) 0.0372(19) -0.0005(16) 0.0057(15) -0.0011(14) C32 0.054(2) 0.027(2) 0.039(2) 0.0030(18) -0.0010(19) 0.0087(17) C33 0.055(2) 0.034(3) 0.049(3) -0.010(2) -0.012(2) 0.0121(18) C34 0.047(2) 0.040(3) 0.042(3) 0.005(2) 0.0008(18) 0.0080(16) C35 0.048(2) 0.030(2) 0.038(2) 0.0038(18) 0.0037(18) 0.0006(16) 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 C1 C12 1.513(4) . ? C1 C2 1.596(4) . ? C1 B5 1.655(4) . ? C1 B10 1.704(5) . ? C1 B6 1.746(4) . ? N1S C2S 1.155(5) . ? C2 C18 1.497(4) . ? C2 B3 1.614(5) . ? C2 B6 1.742(5) . ? C2 B7 1.764(5) . ? C2S C3S 1.480(6) . ? B3 B8 1.772(6) . ? B3 B7 1.797(5) . ? B3 B4 1.818(5) . ? B4 B9 1.771(6) . ? B4 B8 1.782(5) . ? B4 B5 1.861(6) . ? B5 B9 1.787(5) . ? B5 B10 1.798(5) . ? B6 B7 1.759(6) . ? B6 B10 1.765(5) . ? B6 B11 1.777(6) . ? B7 B8 1.753(6) . ? B7 B11 1.748(6) . ? B8 B11 1.790(6) . ? B8 B9 1.820(6) . ? B9 B10 1.780(6) . ? B9 B11 1.804(5) . ? B10 B11 1.767(6) . ? C12 C13 1.402(4) . ? C12 C17 1.406(4) . ? C13 C14 1.378(4) . ? C14 C15 1.393(4) . ? C15 C16 1.394(4) . ? C16 C17 1.380(4) . ? C18 N19 1.337(3) . ? C18 C23 1.414(4) . ? N19 C20 1.359(4) . ? C20 N21 1.326(4) . ? C20 C30 1.473(4) . ? N21 N22 1.362(3) . ? N22 C23 1.354(4) . ? C23 C24 1.497(4) . ? C24 C29 1.382(4) . ? C24 C25 1.389(4) . ? C25 C26 1.398(4) . ? C26 C27 1.405(4) . ? C27 C28 1.365(4) . ? C28 C29 1.399(4) . ? C30 N31 1.358(4) . ? C30 C35 1.364(4) . ? N31 C32 1.343(4) . ? C32 C33 1.375(5) . ? C33 C34 1.382(4) . ? C34 C35 1.408(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 C12 C1 C2 120.7(3) . . ? C12 C1 B5 121.7(3) . . ? C2 C1 B5 108.6(3) . . ? C12 C1 B10 118.3(3) . . ? C2 C1 B10 110.0(3) . . ? B5 C1 B10 64.7(2) . . ? C12 C1 B6 113.8(3) . . ? C2 C1 B6 62.65(19) . . ? B5 C1 B6 115.5(3) . . ? B10 C1 B6 61.5(2) . . ? C18 C2 C1 119.0(3) . . ? C18 C2 B3 114.1(3) . . ? C1 C2 B3 116.4(3) . . ? C18 C2 B6 119.3(3) . . ? C1 C2 B6 62.91(19) . . ? B3 C2 B6 115.9(3) . . ? C18 C2 B7 119.4(2) . . ? C1 C2 B7 112.1(2) . . ? B3 C2 B7 64.1(2) . . ? B6 C2 B7 60.2(2) . . ? N1S C2S C3S 168.7(6) . . ? C2 B3 B8 105.9(3) . . ? C2 B3 B7 62.0(2) . . ? B8 B3 B7 58.8(2) . . ? C2 B3 B4 105.9(3) . . ? B8 B3 B4 59.5(2) . . ? B7 B3 B4 108.3(3) . . ? B9 B4 B8 61.6(2) . . ? B9 B4 B3 105.9(3) . . ? B8 B4 B3 59.0(2) . . ? B9 B4 B5 58.9(2) . . ? B8 B4 B5 106.2(3) . . ? B3 B4 B5 101.3(3) . . ? C1 B5 B9 105.4(3) . . ? C1 B5 B10 59.0(2) . . ? B9 B5 B10 59.5(2) . . ? C1 B5 B4 107.6(3) . . ? B9 B5 B4 58.0(2) . . ? B10 B5 B4 106.9(3) . . ? C2 B6 C1 54.44(17) . . ? C2 B6 B7 60.5(2) . . ? C1 B6 B7 105.4(3) . . ? C2 B6 B10 100.8(2) . . ? C1 B6 B10 58.06(19) . . ? B7 B6 B10 107.6(3) . . ? C2 B6 B11 102.9(3) . . ? C1 B6 B11 104.0(3) . . ? B7 B6 B11 59.2(2) . . ? B10 B6 B11 59.8(2) . . ? B8 B7 B11 61.5(2) . . ? B8 B7 B6 109.8(3) . . ? B11 B7 B6 60.9(2) . . ? B8 B7 C2 100.5(2) . . ? B11 B7 C2 103.2(3) . . ? B6 B7 C2 59.3(2) . . ? B8 B7 B3 59.9(2) . . ? B11 B7 B3 108.0(3) . . ? B6 B7 B3 106.2(3) . . ? C2 B7 B3 53.89(18) . . ? B7 B8 B3 61.3(2) . . ? B7 B8 B4 111.9(3) . . ? B3 B8 B4 61.5(2) . . ? B7 B8 B11 59.1(2) . . ? B3 B8 B11 107.3(3) . . ? B4 B8 B11 109.3(3) . . ? B7 B8 B9 107.1(3) . . ? B3 B8 B9 105.7(3) . . ? B4 B8 B9 58.9(2) . . ? B11 B8 B9 60.0(2) . . ? B10 B9 B4 111.8(3) . . ? B10 B9 B5 60.5(2) . . ? B4 B9 B5 63.1(2) . . ? B10 B9 B11 59.1(2) . . ? B4 B9 B11 109.2(3) . . ? B5 B9 B11 107.7(3) . . ? B10 B9 B8 106.5(3) . . ? B4 B9 B8 59.5(2) . . ? B5 B9 B8 107.7(3) . . ? B11 B9 B8 59.2(2) . . ? C1 B10 B11 106.3(3) . . ? C1 B10 B6 60.4(2) . . ? B11 B10 B6 60.4(2) . . ? C1 B10 B9 103.7(3) . . ? B11 B10 B9 61.1(2) . . ? B6 B10 B9 108.9(3) . . ? C1 B10 B5 56.3(2) . . ? B11 B10 B5 108.8(3) . . ? B6 B10 B5 107.6(3) . . ? B9 B10 B5 59.9(2) . . ? B7 B11 B10 108.0(3) . . ? B7 B11 B6 59.9(2) . . ? B10 B11 B6 59.8(2) . . ? B7 B11 B8 59.4(2) . . ? B10 B11 B8 108.4(3) . . ? B6 B11 B8 107.3(3) . . ? B7 B11 B9 108.1(3) . . ? B10 B11 B9 59.8(2) . . ? B6 B11 B9 107.4(3) . . ? B8 B11 B9 60.9(2) . . ? C13 C12 C17 116.4(3) . . ? C13 C12 C1 120.5(3) . . ? C17 C12 C1 123.1(3) . . ? C14 C13 C12 122.8(3) . . ? C13 C14 C15 119.9(3) . . ? C14 C15 C16 118.4(3) . . ? C17 C16 C15 121.4(3) . . ? C16 C17 C12 121.0(3) . . ? N19 C18 C23 120.3(3) . . ? N19 C18 C2 117.6(3) . . ? C23 C18 C2 122.0(3) . . ? C18 N19 C20 114.8(3) . . ? N21 C20 N19 127.2(3) . . ? N21 C20 C30 116.4(3) . . ? N19 C20 C30 116.5(3) . . ? C20 N21 N22 117.7(3) . . ? C23 N22 N21 118.3(3) . . ? N22 C23 C18 120.8(3) . . ? N22 C23 C24 113.3(3) . . ? C18 C23 C24 125.8(3) . . ? C29 C24 C25 120.3(3) . . ? C29 C24 C23 119.7(3) . . ? C25 C24 C23 119.9(3) . . ? C24 C25 C26 118.7(3) . . ? C25 C26 C27 121.4(3) . . ? C28 C27 C26 118.4(3) . . ? C27 C28 C29 121.1(3) . . ? C24 C29 C28 120.0(3) . . ? N31 C30 C35 118.4(3) . . ? N31 C30 C20 116.8(3) . . ? C35 C30 C20 124.8(3) . . ? C32 N31 C30 123.5(3) . . ? N31 C32 C33 119.0(3) . . ? C32 C33 C34 120.0(3) . . ? C33 C34 C35 118.8(3) . . ? C30 C35 C34 120.2(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 C12 C1 C2 C18 7.4(4) . . . . ? B5 C1 C2 C18 -140.2(3) . . . . ? B10 C1 C2 C18 150.8(3) . . . . ? B6 C1 C2 C18 110.1(3) . . . . ? C12 C1 C2 B3 150.2(3) . . . . ? B5 C1 C2 B3 2.6(4) . . . . ? B10 C1 C2 B3 -66.4(3) . . . . ? B6 C1 C2 B3 -107.0(3) . . . . ? C12 C1 C2 B6 -102.8(3) . . . . ? B5 C1 C2 B6 109.7(3) . . . . ? B10 C1 C2 B6 40.6(2) . . . . ? C12 C1 C2 B7 -138.8(3) . . . . ? B5 C1 C2 B7 73.7(3) . . . . ? B10 C1 C2 B7 4.6(3) . . . . ? B6 C1 C2 B7 -36.0(2) . . . . ? C18 C2 B3 B8 -152.8(2) . . . . ? C1 C2 B3 B8 62.5(3) . . . . ? B6 C2 B3 B8 -8.5(3) . . . . ? B7 C2 B3 B8 -40.5(2) . . . . ? C18 C2 B3 B7 -112.4(3) . . . . ? C1 C2 B3 B7 103.0(3) . . . . ? B6 C2 B3 B7 31.9(3) . . . . ? C18 C2 B3 B4 145.0(3) . . . . ? C1 C2 B3 B4 0.4(3) . . . . ? B6 C2 B3 B4 -70.7(3) . . . . ? B7 C2 B3 B4 -102.6(3) . . . . ? C2 B3 B4 B9 57.8(3) . . . . ? B8 B3 B4 B9 -41.6(3) . . . . ? B7 B3 B4 B9 -7.4(4) . . . . ? C2 B3 B4 B8 99.4(3) . . . . ? B7 B3 B4 B8 34.2(3) . . . . ? C2 B3 B4 B5 -2.8(3) . . . . ? B8 B3 B4 B5 -102.2(3) . . . . ? B7 B3 B4 B5 -68.0(3) . . . . ? C12 C1 B5 B9 147.8(3) . . . . ? C2 C1 B5 B9 -65.1(3) . . . . ? B10 C1 B5 B9 38.8(3) . . . . ? B6 C1 B5 B9 2.8(4) . . . . ? C12 C1 B5 B10 109.0(3) . . . . ? C2 C1 B5 B10 -103.9(3) . . . . ? B6 C1 B5 B10 -36.0(3) . . . . ? C12 C1 B5 B4 -151.5(3) . . . . ? C2 C1 B5 B4 -4.4(3) . . . . ? B10 C1 B5 B4 99.5(3) . . . . ? B6 C1 B5 B4 63.5(4) . . . . ? B9 B4 B5 C1 -97.5(3) . . . . ? B8 B4 B5 C1 -56.3(3) . . . . ? B3 B4 B5 C1 4.4(3) . . . . ? B8 B4 B5 B9 41.2(3) . . . . ? B3 B4 B5 B9 101.9(3) . . . . ? B9 B4 B5 B10 -35.5(3) . . . . ? B8 B4 B5 B10 5.7(4) . . . . ? B3 B4 B5 B10 66.4(3) . . . . ? C18 C2 B6 C1 -109.8(3) . . . . ? B3 C2 B6 C1 107.9(3) . . . . ? B7 C2 B6 C1 141.1(3) . . . . ? C18 C2 B6 B7 109.1(3) . . . . ? C1 C2 B6 B7 -141.1(3) . . . . ? B3 C2 B6 B7 -33.2(3) . . . . ? C18 C2 B6 B10 -146.7(3) . . . . ? C1 C2 B6 B10 -37.0(2) . . . . ? B3 C2 B6 B10 70.9(3) . . . . ? B7 C2 B6 B10 104.2(3) . . . . ? C18 C2 B6 B11 152.0(3) . . . . ? C1 C2 B6 B11 -98.2(3) . . . . ? B3 C2 B6 B11 9.7(3) . . . . ? B7 C2 B6 B11 42.9(2) . . . . ? C12 C1 B6 C2 113.6(3) . . . . ? B5 C1 B6 C2 -98.7(3) . . . . ? B10 C1 B6 C2 -135.9(3) . . . . ? C12 C1 B6 B7 148.0(3) . . . . ? C2 C1 B6 B7 34.5(2) . . . . ? B5 C1 B6 B7 -64.2(4) . . . . ? B10 C1 B6 B7 -101.4(3) . . . . ? C12 C1 B6 B10 -110.5(3) . . . . ? C2 C1 B6 B10 135.9(3) . . . . ? B5 C1 B6 B10 37.2(3) . . . . ? C12 C1 B6 B11 -150.5(3) . . . . ? C2 C1 B6 B11 95.9(3) . . . . ? B5 C1 B6 B11 -2.8(4) . . . . ? B10 C1 B6 B11 -40.0(3) . . . . ? C2 B6 B7 B8 90.7(3) . . . . ? C1 B6 B7 B8 58.7(3) . . . . ? B10 B6 B7 B8 -2.0(4) . . . . ? B11 B6 B7 B8 -38.7(3) . . . . ? C2 B6 B7 B11 129.4(2) . . . . ? C1 B6 B7 B11 97.4(3) . . . . ? B10 B6 B7 B11 36.7(2) . . . . ? C1 B6 B7 C2 -32.0(2) . . . . ? B10 B6 B7 C2 -92.7(3) . . . . ? B11 B6 B7 C2 -129.4(2) . . . . ? C2 B6 B7 B3 27.5(2) . . . . ? C1 B6 B7 B3 -4.5(3) . . . . ? B10 B6 B7 B3 -65.2(3) . . . . ? B11 B6 B7 B3 -101.9(3) . . . . ? C18 C2 B7 B8 144.2(3) . . . . ? C1 C2 B7 B8 -69.8(3) . . . . ? B3 C2 B7 B8 39.9(3) . . . . ? B6 C2 B7 B8 -106.8(3) . . . . ? C18 C2 B7 B11 -152.9(3) . . . . ? C1 C2 B7 B11 -6.8(3) . . . . ? B3 C2 B7 B11 102.8(3) . . . . ? B6 C2 B7 B11 -43.9(2) . . . . ? C18 C2 B7 B6 -108.9(3) . . . . ? C1 C2 B7 B6 37.1(2) . . . . ? B3 C2 B7 B6 146.7(3) . . . . ? C18 C2 B7 B3 104.3(3) . . . . ? C1 C2 B7 B3 -109.7(3) . . . . ? B6 C2 B7 B3 -146.7(3) . . . . ? C2 B3 B7 B8 -133.2(3) . . . . ? B4 B3 B7 B8 -34.5(3) . . . . ? C2 B3 B7 B11 -93.4(3) . . . . ? B8 B3 B7 B11 39.7(3) . . . . ? B4 B3 B7 B11 5.3(4) . . . . ? C2 B3 B7 B6 -29.4(2) . . . . ? B8 B3 B7 B6 103.8(3) . . . . ? B4 B3 B7 B6 69.3(3) . . . . ? B8 B3 B7 C2 133.2(3) . . . . ? B4 B3 B7 C2 98.7(3) . . . . ? B11 B7 B8 B3 -136.2(3) . . . . ? B6 B7 B8 B3 -97.8(3) . . . . ? C2 B7 B8 B3 -36.8(2) . . . . ? B11 B7 B8 B4 -100.0(3) . . . . ? B6 B7 B8 B4 -61.6(4) . . . . ? C2 B7 B8 B4 -0.6(4) . . . . ? B3 B7 B8 B4 36.2(3) . . . . ? B6 B7 B8 B11 38.5(3) . . . . ? C2 B7 B8 B11 99.4(3) . . . . ? B3 B7 B8 B11 136.2(3) . . . . ? B11 B7 B8 B9 -37.3(3) . . . . ? B6 B7 B8 B9 1.1(4) . . . . ? C2 B7 B8 B9 62.1(3) . . . . ? B3 B7 B8 B9 98.9(3) . . . . ? C2 B3 B8 B7 42.0(2) . . . . ? B4 B3 B8 B7 141.4(3) . . . . ? C2 B3 B8 B4 -99.4(3) . . . . ? B7 B3 B8 B4 -141.4(3) . . . . ? C2 B3 B8 B11 3.6(3) . . . . ? B7 B3 B8 B11 -38.4(2) . . . . ? B4 B3 B8 B11 103.0(3) . . . . ? C2 B3 B8 B9 -59.2(3) . . . . ? B7 B3 B8 B9 -101.2(3) . . . . ? B4 B3 B8 B9 40.2(2) . . . . ? B9 B4 B8 B7 97.3(3) . . . . ? B3 B4 B8 B7 -36.1(3) . . . . ? B5 B4 B8 B7 57.5(4) . . . . ? B9 B4 B8 B3 133.5(3) . . . . ? B5 B4 B8 B3 93.6(3) . . . . ? B9 B4 B8 B11 33.8(3) . . . . ? B3 B4 B8 B11 -99.7(3) . . . . ? B5 B4 B8 B11 -6.0(4) . . . . ? B3 B4 B8 B9 -133.5(3) . . . . ? B5 B4 B8 B9 -39.8(2) . . . . ? B8 B4 B9 B10 -96.9(3) . . . . ? B3 B4 B9 B10 -56.6(3) . . . . ? B5 B4 B9 B10 37.1(2) . . . . ? B8 B4 B9 B5 -134.1(3) . . . . ? B3 B4 B9 B5 -93.8(3) . . . . ? B8 B4 B9 B11 -33.5(3) . . . . ? B3 B4 B9 B11 6.8(4) . . . . ? B5 B4 B9 B11 100.6(3) . . . . ? B3 B4 B9 B8 40.3(3) . . . . ? B5 B4 B9 B8 134.1(3) . . . . ? C1 B5 B9 B10 -38.5(3) . . . . ? B4 B5 B9 B10 -139.9(3) . . . . ? C1 B5 B9 B4 101.4(3) . . . . ? B10 B5 B9 B4 139.9(3) . . . . ? C1 B5 B9 B11 -1.6(4) . . . . ? B10 B5 B9 B11 36.9(3) . . . . ? B4 B5 B9 B11 -103.0(3) . . . . ? C1 B5 B9 B8 60.9(3) . . . . ? B10 B5 B9 B8 99.4(3) . . . . ? B4 B5 B9 B8 -40.5(2) . . . . ? B7 B8 B9 B10 0.2(4) . . . . ? B3 B8 B9 B10 64.4(3) . . . . ? B4 B8 B9 B10 105.9(3) . . . . ? B11 B8 B9 B10 -36.7(3) . . . . ? B7 B8 B9 B4 -105.7(3) . . . . ? B3 B8 B9 B4 -41.5(3) . . . . ? B11 B8 B9 B4 -142.7(3) . . . . ? B7 B8 B9 B5 -63.4(3) . . . . ? B3 B8 B9 B5 0.8(3) . . . . ? B4 B8 B9 B5 42.3(3) . . . . ? B11 B8 B9 B5 -100.4(3) . . . . ? B7 B8 B9 B11 37.0(3) . . . . ? B3 B8 B9 B11 101.1(3) . . . . ? B4 B8 B9 B11 142.7(3) . . . . ? C12 C1 B10 B11 144.0(3) . . . . ? C2 C1 B10 B11 -0.3(3) . . . . ? B5 C1 B10 B11 -102.1(3) . . . . ? B6 C1 B10 B11 40.8(3) . . . . ? C12 C1 B10 B6 103.2(3) . . . . ? C2 C1 B10 B6 -41.1(2) . . . . ? B5 C1 B10 B6 -142.9(3) . . . . ? C12 C1 B10 B9 -152.5(2) . . . . ? C2 C1 B10 B9 63.1(3) . . . . ? B5 C1 B10 B9 -38.6(3) . . . . ? B6 C1 B10 B9 104.3(3) . . . . ? C12 C1 B10 B5 -113.9(3) . . . . ? C2 C1 B10 B5 101.7(3) . . . . ? B6 C1 B10 B5 142.9(3) . . . . ? C2 B6 B10 C1 35.2(2) . . . . ? B7 B6 B10 C1 97.5(3) . . . . ? B11 B6 B10 C1 133.9(3) . . . . ? C2 B6 B10 B11 -98.7(3) . . . . ? C1 B6 B10 B11 -133.9(3) . . . . ? B7 B6 B10 B11 -36.4(3) . . . . ? C2 B6 B10 B9 -60.1(3) . . . . ? C1 B6 B10 B9 -95.3(3) . . . . ? B7 B6 B10 B9 2.2(3) . . . . ? B11 B6 B10 B9 38.6(3) . . . . ? C2 B6 B10 B5 3.4(4) . . . . ? C1 B6 B10 B5 -31.8(3) . . . . ? B7 B6 B10 B5 65.6(3) . . . . ? B11 B6 B10 B5 102.1(3) . . . . ? B4 B9 B10 C1 -1.3(3) . . . . ? B5 B9 B10 C1 36.9(2) . . . . ? B11 B9 B10 C1 -101.3(3) . . . . ? B8 B9 B10 C1 -64.5(3) . . . . ? B4 B9 B10 B11 99.9(3) . . . . ? B5 B9 B10 B11 138.1(3) . . . . ? B8 B9 B10 B11 36.8(3) . . . . ? B4 B9 B10 B6 61.7(3) . . . . ? B5 B9 B10 B6 99.9(3) . . . . ? B11 B9 B10 B6 -38.3(3) . . . . ? B8 B9 B10 B6 -1.5(3) . . . . ? B4 B9 B10 B5 -38.2(3) . . . . ? B11 B9 B10 B5 -138.1(3) . . . . ? B8 B9 B10 B5 -101.4(3) . . . . ? B9 B5 B10 C1 -135.5(3) . . . . ? B4 B5 B10 C1 -100.7(3) . . . . ? C1 B5 B10 B11 97.4(3) . . . . ? B9 B5 B10 B11 -38.1(3) . . . . ? B4 B5 B10 B11 -3.3(4) . . . . ? C1 B5 B10 B6 33.4(3) . . . . ? B9 B5 B10 B6 -102.1(3) . . . . ? B4 B5 B10 B6 -67.3(3) . . . . ? C1 B5 B10 B9 135.5(3) . . . . ? B4 B5 B10 B9 34.8(3) . . . . ? B8 B7 B11 B10 101.2(3) . . . . ? B6 B7 B11 B10 -36.7(2) . . . . ? C2 B7 B11 B10 6.3(3) . . . . ? B3 B7 B11 B10 62.2(3) . . . . ? B8 B7 B11 B6 137.9(3) . . . . ? C2 B7 B11 B6 43.0(2) . . . . ? B3 B7 B11 B6 99.0(3) . . . . ? B6 B7 B11 B8 -137.9(3) . . . . ? C2 B7 B11 B8 -94.9(3) . . . . ? B3 B7 B11 B8 -39.0(3) . . . . ? B8 B7 B11 B9 38.0(3) . . . . ? B6 B7 B11 B9 -100.0(3) . . . . ? C2 B7 B11 B9 -57.0(3) . . . . ? B3 B7 B11 B9 -1.0(4) . . . . ? C1 B10 B11 B7 -4.0(3) . . . . ? B6 B10 B11 B7 36.8(2) . . . . ? B9 B10 B11 B7 -100.9(3) . . . . ? B5 B10 B11 B7 -63.3(3) . . . . ? C1 B10 B11 B6 -40.8(2) . . . . ? B9 B10 B11 B6 -137.7(3) . . . . ? B5 B10 B11 B6 -100.1(3) . . . . ? C1 B10 B11 B8 58.9(3) . . . . ? B6 B10 B11 B8 99.7(3) . . . . ? B9 B10 B11 B8 -38.0(3) . . . . ? B5 B10 B11 B8 -0.4(4) . . . . ? C1 B10 B11 B9 96.9(3) . . . . ? B6 B10 B11 B9 137.7(3) . . . . ? B5 B10 B11 B9 37.6(3) . . . . ? C2 B6 B11 B7 -43.6(2) . . . . ? C1 B6 B11 B7 -99.7(3) . . . . ? B10 B6 B11 B7 -138.8(3) . . . . ? C2 B6 B11 B10 95.2(3) . . . . ? C1 B6 B11 B10 39.1(2) . . . . ? B7 B6 B11 B10 138.8(3) . . . . ? C2 B6 B11 B8 -6.5(3) . . . . ? C1 B6 B11 B8 -62.6(3) . . . . ? B7 B6 B11 B8 37.1(2) . . . . ? B10 B6 B11 B8 -101.7(3) . . . . ? C2 B6 B11 B9 57.6(3) . . . . ? C1 B6 B11 B9 1.5(4) . . . . ? B7 B6 B11 B9 101.2(3) . . . . ? B10 B6 B11 B9 -37.6(3) . . . . ? B3 B8 B11 B7 39.5(2) . . . . ? B4 B8 B11 B7 104.6(3) . . . . ? B9 B8 B11 B7 138.0(3) . . . . ? B7 B8 B11 B10 -100.5(3) . . . . ? B3 B8 B11 B10 -61.0(3) . . . . ? B4 B8 B11 B10 4.1(4) . . . . ? B9 B8 B11 B10 37.5(3) . . . . ? B7 B8 B11 B6 -37.4(3) . . . . ? B3 B8 B11 B6 2.1(3) . . . . ? B4 B8 B11 B6 67.2(3) . . . . ? B9 B8 B11 B6 100.6(3) . . . . ? B7 B8 B11 B9 -138.0(3) . . . . ? B3 B8 B11 B9 -98.5(3) . . . . ? B4 B8 B11 B9 -33.4(3) . . . . ? B10 B9 B11 B7 100.8(3) . . . . ? B4 B9 B11 B7 -3.7(4) . . . . ? B5 B9 B11 B7 63.2(4) . . . . ? B8 B9 B11 B7 -37.3(3) . . . . ? B4 B9 B11 B10 -104.5(3) . . . . ? B5 B9 B11 B10 -37.6(3) . . . . ? B8 B9 B11 B10 -138.1(3) . . . . ? B10 B9 B11 B6 37.6(3) . . . . ? B4 B9 B11 B6 -66.9(4) . . . . ? B5 B9 B11 B6 0.0(4) . . . . ? B8 B9 B11 B6 -100.5(3) . . . . ? B10 B9 B11 B8 138.1(3) . . . . ? B4 B9 B11 B8 33.6(3) . . . . ? B5 B9 B11 B8 100.5(3) . . . . ? C2 C1 C12 C13 -144.4(3) . . . . ? B5 C1 C12 C13 -1.1(4) . . . . ? B10 C1 C12 C13 75.2(3) . . . . ? B6 C1 C12 C13 144.4(3) . . . . ? C2 C1 C12 C17 35.6(4) . . . . ? B5 C1 C12 C17 178.9(3) . . . . ? B10 C1 C12 C17 -104.8(3) . . . . ? B6 C1 C12 C17 -35.6(4) . . . . ? C17 C12 C13 C14 -1.2(4) . . . . ? C1 C12 C13 C14 178.8(3) . . . . ? C12 C13 C14 C15 -1.9(5) . . . . ? C13 C14 C15 C16 3.3(5) . . . . ? C14 C15 C16 C17 -1.6(5) . . . . ? C15 C16 C17 C12 -1.5(5) . . . . ? C13 C12 C17 C16 2.9(4) . . . . ? C1 C12 C17 C16 -177.1(3) . . . . ? C1 C2 C18 N19 -125.3(3) . . . . ? B3 C2 C18 N19 91.1(3) . . . . ? B6 C2 C18 N19 -51.9(4) . . . . ? B7 C2 C18 N19 18.4(4) . . . . ? C1 C2 C18 C23 58.4(4) . . . . ? B3 C2 C18 C23 -85.3(4) . . . . ? B6 C2 C18 C23 131.8(3) . . . . ? B7 C2 C18 C23 -158.0(3) . . . . ? C23 C18 N19 C20 -3.3(4) . . . . ? C2 C18 N19 C20 -179.7(3) . . . . ? C18 N19 C20 N21 -5.7(5) . . . . ? C18 N19 C20 C30 175.6(3) . . . . ? N19 C20 N21 N22 8.6(5) . . . . ? C30 C20 N21 N22 -172.7(3) . . . . ? C20 N21 N22 C23 -2.1(4) . . . . ? N21 N22 C23 C18 -6.2(5) . . . . ? N21 N22 C23 C24 176.1(3) . . . . ? N19 C18 C23 N22 9.1(5) . . . . ? C2 C18 C23 N22 -174.6(3) . . . . ? N19 C18 C23 C24 -173.4(3) . . . . ? C2 C18 C23 C24 2.8(5) . . . . ? N22 C23 C24 C29 58.0(4) . . . . ? C18 C23 C24 C29 -119.5(4) . . . . ? N22 C23 C24 C25 -119.8(4) . . . . ? C18 C23 C24 C25 62.7(5) . . . . ? C29 C24 C25 C26 0.4(5) . . . . ? C23 C24 C25 C26 178.2(3) . . . . ? C24 C25 C26 C27 2.4(5) . . . . ? C25 C26 C27 C28 -3.6(5) . . . . ? C26 C27 C28 C29 2.1(5) . . . . ? C25 C24 C29 C28 -1.8(5) . . . . ? C23 C24 C29 C28 -179.6(3) . . . . ? C27 C28 C29 C24 0.6(5) . . . . ? N21 C20 C30 N31 3.5(4) . . . . ? N19 C20 C30 N31 -177.6(3) . . . . ? N21 C20 C30 C35 -176.7(3) . . . . ? N19 C20 C30 C35 2.2(5) . . . . ? C35 C30 N31 C32 -1.2(5) . . . . ? C20 C30 N31 C32 178.6(3) . . . . ? C30 N31 C32 C33 2.5(5) . . . . ? N31 C32 C33 C34 -3.3(5) . . . . ? C32 C33 C34 C35 2.8(5) . . . . ? N31 C30 C35 C34 0.7(5) . . . . ? C20 C30 C35 C34 -179.1(3) . . . . ? C33 C34 C35 C30 -1.5(5) . . . . ? _diffrn_measured_fraction_theta_max 0.948 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_full 0.948 _refine_diff_density_max 0.490 _refine_diff_density_min -0.207 _refine_diff_density_rms 0.043 #===END data_5 _audit_creation_method SHELXL-97 _chemical_name_systematic ; '1-(5-phenyl-2,2'-bipyridine-6-yl)-2-phenyl-1,2-dicarba-nido-undecaborane' ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H27 B9 N2' _chemical_formula_sum 'C24 H27 B9 N2' _chemical_formula_weight 440.77 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/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 10.5741(18) _cell_length_b 15.120(2) _cell_length_c 14.707(2) _cell_angle_alpha 90.00 _cell_angle_beta 96.781(4) _cell_angle_gamma 90.00 _cell_volume 2335.0(7) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 966 _cell_measurement_theta_min 3 _cell_measurement_theta_max 20 _exptl_crystal_description prism _exptl_crystal_colour yellow _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.254 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 920 _exptl_absorpt_coefficient_mu 0.067 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.404554 _exptl_absorpt_correction_T_max 0.801246 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1998a)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(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 1000 CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12163 _diffrn_reflns_av_R_equivalents 0.1742 _diffrn_reflns_av_sigmaI/netI 0.2663 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 26.02 _reflns_number_total 4510 _reflns_number_gt 1670 _reflns_threshold_expression 'I>2\s(I)' _computing_data_collection 'SMART (Bruker, 1998b)' _computing_cell_refinement 'SAINTPlus (Bruker, 1998a)' _computing_data_reduction 'SAINTPlus (Bruker, 1998a)' _computing_structure_solution 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_structure_refinement 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_molecular_graphics 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _computing_publication_material 'SHELXTL ver. 5.1 (Sheldrick, 1998b)' _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 _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+0.0800P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4510 _refine_ls_number_parameters 360 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1972 _refine_ls_R_factor_gt 0.0629 _refine_ls_wR_factor_ref 0.0995 _refine_ls_wR_factor_gt 0.0768 _refine_ls_goodness_of_fit_ref 0.841 _refine_ls_restrained_S_all 0.841 _refine_ls_shift/su_max 0.000 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.8236(2) -0.1307(2) 1.1383(2) 0.0297(8) Uani 1 1 d . . . C2 C 0.7322(2) -0.0650(2) 1.0784(2) 0.0278(8) Uani 1 1 d . . . B3 B 0.6190(3) -0.0216(2) 1.1280(3) 0.0332(10) Uani 1 1 d . . . H3 H 0.538(2) -0.0007(17) 1.0854(19) 0.039(8) Uiso 1 1 d . . . B4 B 0.6364(3) -0.0649(3) 1.2416(3) 0.0344(11) Uani 1 1 d . . . H1 H 0.660(3) -0.129(2) 1.202(3) 0.093(13) Uiso 1 1 d . . . H4 H 0.5637(19) -0.0708(15) 1.2895(17) 0.020(7) Uiso 1 1 d . . . B5 B 0.7724(3) -0.1405(3) 1.2376(3) 0.0364(11) Uani 1 1 d . . . H5 H 0.787(2) -0.2028(17) 1.2775(19) 0.032(8) Uiso 1 1 d . . . B6 B 0.8848(3) -0.0277(2) 1.1177(3) 0.0301(10) Uani 1 1 d . . . H6 H 0.9592(18) -0.0168(14) 1.0723(16) 0.014(7) Uiso 1 1 d . . . B7 B 0.7539(3) 0.0437(3) 1.1132(3) 0.0332(10) Uani 1 1 d . . . H7 H 0.7516(18) 0.0983(15) 1.0698(17) 0.008(7) Uiso 1 1 d . . . B8 B 0.6936(3) 0.0396(3) 1.2190(3) 0.0315(10) Uani 1 1 d . . . H8 H 0.6568(18) 0.1005(15) 1.2461(16) 0.008(6) Uiso 1 1 d . . . B9 B 0.7908(3) -0.0352(3) 1.2916(3) 0.0357(10) Uani 1 1 d . . . H9 H 0.8121(19) -0.0319(14) 1.3677(18) 0.012(7) Uiso 1 1 d . . . B10 B 0.9080(3) -0.0741(3) 1.2262(3) 0.0341(10) Uani 1 1 d . . . H10 H 0.992(2) -0.1006(16) 1.2578(19) 0.039(9) Uiso 1 1 d . . . B11 B 0.8612(3) 0.0349(3) 1.2137(3) 0.0363(11) Uani 1 1 d . . . H11 H 0.935(2) 0.0843(18) 1.235(2) 0.055(10) Uiso 1 1 d . . . C12 C 0.8820(3) -0.2062(2) 1.0916(2) 0.0321(8) Uani 1 1 d . . . C13 C 0.8828(3) -0.2901(2) 1.1297(2) 0.0335(9) Uani 1 1 d . . . H13 H 0.8477 -0.2984 1.1842 0.040 Uiso 1 1 calc R . . C14 C 0.9344(3) -0.3616(2) 1.0887(3) 0.0385(9) Uani 1 1 d . . . H14 H 0.9339 -0.4171 1.1158 0.046 Uiso 1 1 calc R . . C15 C 0.9871(3) -0.3512(2) 1.0070(3) 0.0443(10) Uani 1 1 d . . . H15 H 1.0213 -0.3991 0.9788 0.053 Uiso 1 1 calc R . . C16 C 0.9873(3) -0.2681(2) 0.9692(2) 0.0379(9) Uani 1 1 d . . . H16 H 1.0211 -0.2600 0.9142 0.045 Uiso 1 1 calc R . . C17 C 0.9380(3) -0.1963(2) 1.0115(2) 0.0337(9) Uani 1 1 d . . . H17 H 0.9426 -0.1403 0.9858 0.040 Uiso 1 1 calc R . . C18 C 0.7038(2) -0.0825(2) 0.9786(2) 0.0277(8) Uani 1 1 d . . . N19 N 0.7318(2) -0.01800(19) 0.9215(2) 0.0281(7) Uani 1 1 d . . . H19 H 0.754(3) 0.047(3) 0.951(3) 0.094(14) Uiso 1 1 d . . . C20 C 0.7094(2) -0.0188(2) 0.8288(2) 0.0258(8) Uani 1 1 d . . . C21 C 0.6582(2) -0.0947(2) 0.7893(2) 0.0301(8) Uani 1 1 d . . . H21 H 0.6456 -0.1004 0.7259 0.036 Uiso 1 1 calc R . . C22 C 0.6255(2) -0.1623(2) 0.8442(2) 0.0318(9) Uani 1 1 d . . . H22 H 0.5899 -0.2133 0.8166 0.038 Uiso 1 1 calc R . . C23 C 0.6436(3) -0.1577(2) 0.9396(2) 0.0275(8) Uani 1 1 d . . . C24 C 0.5969(2) -0.2332(2) 0.9907(2) 0.0258(8) Uani 1 1 d . . . C25 C 0.5081(3) -0.2199(2) 1.0524(2) 0.0333(9) Uani 1 1 d . . . H25 H 0.4828 -0.1630 1.0661 0.040 Uiso 1 1 calc R . . C26 C 0.4578(3) -0.2930(2) 1.0934(2) 0.0347(9) Uani 1 1 d . . . H26 H 0.3997 -0.2845 1.1354 0.042 Uiso 1 1 calc R . . C27 C 0.4927(3) -0.3768(2) 1.0727(2) 0.0344(9) Uani 1 1 d . . . H27 H 0.4578 -0.4253 1.0996 0.041 Uiso 1 1 calc R . . C28 C 0.5805(3) -0.3887(2) 1.0113(2) 0.0335(9) Uani 1 1 d . . . H28 H 0.6053 -0.4456 0.9973 0.040 Uiso 1 1 calc R . . C29 C 0.6315(3) -0.3175(2) 0.9707(2) 0.0317(8) Uani 1 1 d . . . H29 H 0.6901 -0.3267 0.9292 0.038 Uiso 1 1 calc R . . C30 C 0.7371(2) 0.0631(2) 0.7832(2) 0.0281(8) Uani 1 1 d . . . N31 N 0.7793(2) 0.12868(18) 0.83952(19) 0.0312(7) Uani 1 1 d . . . C32 C 0.8021(2) 0.2060(2) 0.8020(2) 0.0309(8) Uani 1 1 d . . . H32 H 0.8343 0.2519 0.8400 0.037 Uiso 1 1 calc R . . C33 C 0.7802(2) 0.2211(2) 0.7096(3) 0.0377(10) Uani 1 1 d . . . H33 H 0.7939 0.2770 0.6863 0.045 Uiso 1 1 calc R . . C34 C 0.7382(3) 0.1540(2) 0.6517(3) 0.0377(9) Uani 1 1 d . . . H34 H 0.7254 0.1627 0.5887 0.045 Uiso 1 1 calc R . . C35 C 0.7152(3) 0.0729(2) 0.6893(2) 0.0347(9) Uani 1 1 d . . . H35 H 0.6856 0.0257 0.6522 0.042 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0281(17) 0.023(2) 0.036(2) -0.0002(18) -0.0036(16) 0.0030(14) C2 0.0269(17) 0.028(2) 0.027(2) 0.0068(17) -0.0023(15) 0.0023(14) B3 0.029(2) 0.034(3) 0.035(3) 0.001(2) -0.0025(19) 0.0053(19) B4 0.021(2) 0.044(3) 0.037(3) -0.005(2) 0.0030(18) 0.0031(18) B5 0.027(2) 0.034(3) 0.045(3) 0.007(2) -0.006(2) 0.0038(18) B6 0.025(2) 0.028(2) 0.037(3) -0.001(2) 0.0030(19) -0.0013(17) B7 0.038(2) 0.026(3) 0.034(3) -0.003(2) -0.0027(19) 0.0020(18) B8 0.034(2) 0.035(3) 0.024(3) -0.005(2) -0.0011(18) 0.0054(18) B9 0.034(2) 0.039(3) 0.033(3) 0.005(2) 0.000(2) 0.0045(18) B10 0.028(2) 0.042(3) 0.030(3) -0.005(2) -0.0046(18) 0.0029(19) B11 0.031(2) 0.039(3) 0.038(3) -0.003(2) 0.003(2) -0.0031(19) C12 0.0263(17) 0.035(2) 0.034(2) -0.0043(19) -0.0013(16) -0.0016(15) C13 0.0343(18) 0.030(2) 0.034(2) 0.0012(19) -0.0059(16) -0.0026(16) C14 0.044(2) 0.026(2) 0.041(3) -0.0022(19) -0.0117(19) 0.0055(17) C15 0.038(2) 0.041(3) 0.051(3) -0.014(2) -0.0064(19) 0.0130(17) C16 0.0335(19) 0.041(2) 0.039(3) -0.003(2) 0.0007(17) 0.0067(17) C17 0.0349(19) 0.030(2) 0.034(3) -0.0011(18) -0.0062(17) 0.0004(16) C18 0.0178(15) 0.033(2) 0.032(2) 0.0006(19) 0.0023(15) 0.0038(14) N19 0.0238(14) 0.0268(18) 0.033(2) 0.0008(16) 0.0005(13) 0.0032(12) C20 0.0171(15) 0.036(2) 0.025(2) 0.0019(19) 0.0025(14) 0.0025(14) C21 0.0331(17) 0.024(2) 0.032(2) -0.0003(19) -0.0004(16) 0.0036(15) C22 0.0243(17) 0.027(2) 0.043(3) -0.0018(19) -0.0021(16) 0.0033(14) C23 0.0256(17) 0.028(2) 0.029(2) -0.0044(18) 0.0016(15) 0.0048(15) C24 0.0198(16) 0.027(2) 0.029(2) -0.0007(17) -0.0038(15) -0.0043(14) C25 0.0307(18) 0.033(2) 0.034(2) -0.0015(18) -0.0059(16) 0.0027(15) C26 0.0291(18) 0.041(2) 0.033(2) 0.001(2) 0.0019(16) -0.0041(17) C27 0.0379(19) 0.033(2) 0.030(2) 0.0046(18) -0.0060(17) -0.0072(16) C28 0.0340(18) 0.034(2) 0.032(2) 0.0036(18) -0.0003(17) -0.0039(16) C29 0.0311(18) 0.034(2) 0.028(2) -0.0032(18) -0.0056(15) -0.0048(16) C30 0.0187(16) 0.029(2) 0.037(3) -0.0004(19) 0.0060(16) 0.0018(14) N31 0.0254(14) 0.0257(17) 0.043(2) -0.0027(16) 0.0045(13) 0.0021(12) C32 0.0264(18) 0.025(2) 0.041(3) -0.0025(19) 0.0024(16) -0.0012(15) C33 0.0248(17) 0.034(2) 0.055(3) 0.002(2) 0.0076(18) 0.0061(15) C34 0.0308(18) 0.041(2) 0.040(3) 0.006(2) 0.0006(16) 0.0018(16) C35 0.0329(18) 0.035(2) 0.033(3) 0.0028(19) -0.0078(16) -0.0073(16) _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 C1 C12 1.503(4) . ? C1 C2 1.579(4) . ? C1 B5 1.623(5) . ? C1 B10 1.711(5) . ? C1 B6 1.727(5) . ? C2 C18 1.486(4) . ? C2 B3 1.614(4) . ? C2 B7 1.729(5) . ? C2 B6 1.743(4) . ? B3 B8 1.738(5) . ? B3 B7 1.770(5) . ? B3 B4 1.784(6) . ? B4 B8 1.738(5) . ? B4 B9 1.768(5) . ? B4 B5 1.843(5) . ? B5 B9 1.780(6) . ? B5 B10 1.775(5) . ? B6 B10 1.735(6) . ? B6 B11 1.742(5) . ? B6 B7 1.750(5) . ? B7 B8 1.751(5) . ? B7 B11 1.758(6) . ? B8 B11 1.785(5) . ? B8 B9 1.794(6) . ? B9 B10 1.757(5) . ? B9 B11 1.787(6) . ? B10 B11 1.725(6) . ? C12 C13 1.386(4) . ? C12 C17 1.388(4) . ? C13 C14 1.382(4) . ? C14 C15 1.391(5) . ? C15 C16 1.373(4) . ? C16 C17 1.384(4) . ? C18 N19 1.344(4) . ? C18 C23 1.393(4) . ? N19 C20 1.355(4) . ? C20 C21 1.369(4) . ? C20 C30 1.456(4) . ? C21 C22 1.371(4) . ? C22 C23 1.395(4) . ? C23 C24 1.484(4) . ? C24 C29 1.368(4) . ? C24 C25 1.395(4) . ? C25 C26 1.394(4) . ? C26 C27 1.365(4) . ? C27 C28 1.381(4) . ? C28 C29 1.371(4) . ? C30 N31 1.335(4) . ? C30 C35 1.380(4) . ? N31 C32 1.327(4) . ? C32 C33 1.371(4) . ? C33 C34 1.365(4) . ? C34 C35 1.378(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 C12 C1 C2 118.7(3) . . ? C12 C1 B5 122.7(3) . . ? C2 C1 B5 108.2(2) . . ? C12 C1 B10 121.3(2) . . ? C2 C1 B10 109.8(2) . . ? B5 C1 B10 64.3(2) . . ? C12 C1 B6 115.0(2) . . ? C2 C1 B6 63.43(19) . . ? B5 C1 B6 114.4(3) . . ? B10 C1 B6 60.6(2) . . ? C18 C2 C1 118.6(3) . . ? C18 C2 B3 116.4(3) . . ? C1 C2 B3 116.2(3) . . ? C18 C2 B7 117.8(3) . . ? C1 C2 B7 112.4(3) . . ? B3 C2 B7 63.8(2) . . ? C18 C2 B6 117.2(2) . . ? C1 C2 B6 62.42(19) . . ? B3 C2 B6 115.2(3) . . ? B7 C2 B6 60.54(19) . . ? C2 B3 B8 105.8(3) . . ? C2 B3 B7 61.27(19) . . ? B8 B3 B7 59.9(2) . . ? C2 B3 B4 105.9(3) . . ? B8 B3 B4 59.1(2) . . ? B7 B3 B4 108.9(3) . . ? B8 B4 B9 61.5(2) . . ? B8 B4 B3 59.1(2) . . ? B9 B4 B3 106.5(3) . . ? B8 B4 B5 105.5(2) . . ? B9 B4 B5 59.0(2) . . ? B3 B4 B5 101.1(3) . . ? C1 B5 B9 106.8(3) . . ? C1 B5 B10 60.3(2) . . ? B9 B5 B10 59.3(2) . . ? C1 B5 B4 108.5(3) . . ? B9 B5 B4 58.4(2) . . ? B10 B5 B4 107.1(3) . . ? C1 B6 B10 59.2(2) . . ? C1 B6 C2 54.15(17) . . ? B10 B6 C2 101.5(2) . . ? C1 B6 B11 104.8(3) . . ? B10 B6 B11 59.5(2) . . ? C2 B6 B11 103.3(2) . . ? C1 B6 B7 104.6(2) . . ? B10 B6 B7 108.0(3) . . ? C2 B6 B7 59.35(19) . . ? B11 B6 B7 60.5(2) . . ? C2 B7 B8 100.4(3) . . ? C2 B7 B11 103.1(3) . . ? B8 B7 B11 61.2(2) . . ? C2 B7 B6 60.11(19) . . ? B8 B7 B6 108.3(3) . . ? B11 B7 B6 59.5(2) . . ? C2 B7 B3 54.92(19) . . ? B8 B7 B3 59.2(2) . . ? B11 B7 B3 107.7(3) . . ? B6 B7 B3 107.3(3) . . ? B3 B8 B4 61.7(2) . . ? B3 B8 B7 60.9(2) . . ? B4 B8 B7 111.9(3) . . ? B3 B8 B11 107.9(3) . . ? B4 B8 B11 110.0(3) . . ? B7 B8 B11 59.6(2) . . ? B3 B8 B9 107.4(3) . . ? B4 B8 B9 60.0(2) . . ? B7 B8 B9 107.9(3) . . ? B11 B8 B9 59.9(2) . . ? B10 B9 B4 111.4(3) . . ? B10 B9 B5 60.2(2) . . ? B4 B9 B5 62.6(2) . . ? B10 B9 B11 58.3(2) . . ? B4 B9 B11 108.6(3) . . ? B5 B9 B11 106.1(3) . . ? B10 B9 B8 106.1(3) . . ? B4 B9 B8 58.4(2) . . ? B5 B9 B8 105.9(3) . . ? B11 B9 B8 59.8(2) . . ? C1 B10 B11 106.2(3) . . ? C1 B10 B6 60.2(2) . . ? B11 B10 B6 60.5(2) . . ? C1 B10 B9 104.0(2) . . ? B11 B10 B9 61.7(2) . . ? B6 B10 B9 109.6(3) . . ? C1 B10 B5 55.5(2) . . ? B11 B10 B5 109.0(3) . . ? B6 B10 B5 106.7(3) . . ? B9 B10 B5 60.5(2) . . ? B10 B11 B6 60.0(2) . . ? B10 B11 B7 108.1(3) . . ? B6 B11 B7 60.0(2) . . ? B10 B11 B8 107.9(3) . . ? B6 B11 B8 107.2(3) . . ? B7 B11 B8 59.2(2) . . ? B10 B11 B9 60.0(2) . . ? B6 B11 B9 107.9(3) . . ? B7 B11 B9 107.9(3) . . ? B8 B11 B9 60.3(2) . . ? C13 C12 C17 117.4(3) . . ? C13 C12 C1 119.6(3) . . ? C17 C12 C1 123.1(3) . . ? C14 C13 C12 121.5(3) . . ? C13 C14 C15 120.5(3) . . ? C16 C15 C14 118.2(3) . . ? C15 C16 C17 121.1(3) . . ? C16 C17 C12 121.2(3) . . ? N19 C18 C23 117.3(3) . . ? N19 C18 C2 117.0(3) . . ? C23 C18 C2 125.6(3) . . ? C18 N19 C20 126.7(3) . . ? N19 C20 C21 116.6(3) . . ? N19 C20 C30 115.8(3) . . ? C21 C20 C30 127.5(3) . . ? C22 C21 C20 119.3(3) . . ? C21 C22 C23 122.7(3) . . ? C22 C23 C18 117.2(3) . . ? C22 C23 C24 117.2(3) . . ? C18 C23 C24 125.6(3) . . ? C29 C24 C25 119.5(3) . . ? C29 C24 C23 119.7(3) . . ? C25 C24 C23 120.6(3) . . ? C26 C25 C24 119.2(3) . . ? C27 C26 C25 120.9(3) . . ? C26 C27 C28 119.1(3) . . ? C29 C28 C27 120.8(3) . . ? C24 C29 C28 120.6(3) . . ? N31 C30 C35 123.1(3) . . ? N31 C30 C20 114.6(3) . . ? C35 C30 C20 122.2(3) . . ? C32 N31 C30 117.4(3) . . ? N31 C32 C33 122.8(3) . . ? C34 C33 C32 119.9(3) . . ? C33 C34 C35 118.1(4) . . ? C34 C35 C30 118.7(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 C12 C1 C2 C18 2.3(4) . . . . ? B5 C1 C2 C18 -143.7(3) . . . . ? B10 C1 C2 C18 147.9(3) . . . . ? B6 C1 C2 C18 107.6(3) . . . . ? C12 C1 C2 B3 148.5(3) . . . . ? B5 C1 C2 B3 2.6(4) . . . . ? B10 C1 C2 B3 -65.9(3) . . . . ? B6 C1 C2 B3 -106.1(3) . . . . ? C12 C1 C2 B7 -140.7(3) . . . . ? B5 C1 C2 B7 73.3(3) . . . . ? B10 C1 C2 B7 4.9(3) . . . . ? B6 C1 C2 B7 -35.4(3) . . . . ? C12 C1 C2 B6 -105.4(3) . . . . ? B5 C1 C2 B6 108.7(3) . . . . ? B10 C1 C2 B6 40.3(2) . . . . ? C18 C2 B3 B8 -151.1(3) . . . . ? C1 C2 B3 B8 61.9(3) . . . . ? B7 C2 B3 B8 -41.5(3) . . . . ? B6 C2 B3 B8 -8.3(4) . . . . ? C18 C2 B3 B7 -109.6(3) . . . . ? C1 C2 B3 B7 103.4(3) . . . . ? B6 C2 B3 B7 33.2(3) . . . . ? C18 C2 B3 B4 147.1(3) . . . . ? C1 C2 B3 B4 0.2(4) . . . . ? B7 C2 B3 B4 -103.2(3) . . . . ? B6 C2 B3 B4 -70.0(3) . . . . ? C2 B3 B4 B8 99.1(3) . . . . ? B7 B3 B4 B8 34.6(2) . . . . ? C2 B3 B4 B9 58.3(3) . . . . ? B8 B3 B4 B9 -40.9(3) . . . . ? B7 B3 B4 B9 -6.2(4) . . . . ? C2 B3 B4 B5 -2.4(3) . . . . ? B8 B3 B4 B5 -101.6(3) . . . . ? B7 B3 B4 B5 -66.9(3) . . . . ? C12 C1 B5 B9 150.2(3) . . . . ? C2 C1 B5 B9 -65.6(3) . . . . ? B10 C1 B5 B9 38.1(2) . . . . ? B6 C1 B5 B9 2.8(4) . . . . ? C12 C1 B5 B10 112.1(3) . . . . ? C2 C1 B5 B10 -103.7(3) . . . . ? B6 C1 B5 B10 -35.3(3) . . . . ? C12 C1 B5 B4 -148.3(3) . . . . ? C2 C1 B5 B4 -4.1(4) . . . . ? B10 C1 B5 B4 99.6(3) . . . . ? B6 C1 B5 B4 64.3(3) . . . . ? B8 B4 B5 C1 -56.8(4) . . . . ? B9 B4 B5 C1 -98.7(3) . . . . ? B3 B4 B5 C1 4.0(3) . . . . ? B8 B4 B5 B9 42.0(3) . . . . ? B3 B4 B5 B9 102.7(3) . . . . ? B8 B4 B5 B10 6.9(4) . . . . ? B9 B4 B5 B10 -35.1(3) . . . . ? B3 B4 B5 B10 67.6(4) . . . . ? C12 C1 B6 B10 -113.3(3) . . . . ? C2 C1 B6 B10 135.7(3) . . . . ? B5 C1 B6 B10 36.7(3) . . . . ? C12 C1 B6 C2 111.0(3) . . . . ? B5 C1 B6 C2 -99.0(3) . . . . ? B10 C1 B6 C2 -135.7(3) . . . . ? C12 C1 B6 B11 -153.1(3) . . . . ? C2 C1 B6 B11 95.9(3) . . . . ? B5 C1 B6 B11 -3.2(3) . . . . ? B10 C1 B6 B11 -39.8(2) . . . . ? C12 C1 B6 B7 144.2(3) . . . . ? C2 C1 B6 B7 33.1(3) . . . . ? B5 C1 B6 B7 -65.9(4) . . . . ? B10 C1 B6 B7 -102.6(3) . . . . ? C18 C2 B6 C1 -109.8(3) . . . . ? B3 C2 B6 C1 107.7(3) . . . . ? B7 C2 B6 C1 142.1(3) . . . . ? C18 C2 B6 B10 -147.5(3) . . . . ? C1 C2 B6 B10 -37.8(2) . . . . ? B3 C2 B6 B10 69.9(3) . . . . ? B7 C2 B6 B10 104.3(3) . . . . ? C18 C2 B6 B11 151.4(3) . . . . ? C1 C2 B6 B11 -98.8(3) . . . . ? B3 C2 B6 B11 8.9(4) . . . . ? B7 C2 B6 B11 43.3(3) . . . . ? C18 C2 B6 B7 108.2(3) . . . . ? C1 C2 B6 B7 -142.1(3) . . . . ? B3 C2 B6 B7 -34.3(3) . . . . ? C18 C2 B7 B8 147.5(2) . . . . ? C1 C2 B7 B8 -69.2(3) . . . . ? B3 C2 B7 B8 40.0(2) . . . . ? B6 C2 B7 B8 -105.3(3) . . . . ? C18 C2 B7 B11 -149.9(2) . . . . ? C1 C2 B7 B11 -6.6(3) . . . . ? B3 C2 B7 B11 102.6(3) . . . . ? B6 C2 B7 B11 -42.7(2) . . . . ? C18 C2 B7 B6 -107.2(3) . . . . ? C1 C2 B7 B6 36.1(3) . . . . ? B3 C2 B7 B6 145.3(3) . . . . ? C18 C2 B7 B3 107.5(3) . . . . ? C1 C2 B7 B3 -109.2(3) . . . . ? B6 C2 B7 B3 -145.3(3) . . . . ? C1 B6 B7 C2 -31.0(2) . . . . ? B10 B6 B7 C2 -92.9(3) . . . . ? B11 B6 B7 C2 -130.0(3) . . . . ? C1 B6 B7 B8 60.7(3) . . . . ? B10 B6 B7 B8 -1.2(4) . . . . ? C2 B6 B7 B8 91.6(3) . . . . ? B11 B6 B7 B8 -38.3(3) . . . . ? C1 B6 B7 B11 99.0(3) . . . . ? B10 B6 B7 B11 37.1(3) . . . . ? C2 B6 B7 B11 130.0(3) . . . . ? C1 B6 B7 B3 -1.8(4) . . . . ? B10 B6 B7 B3 -63.7(4) . . . . ? C2 B6 B7 B3 29.2(3) . . . . ? B11 B6 B7 B3 -100.8(3) . . . . ? B8 B3 B7 C2 132.5(3) . . . . ? B4 B3 B7 C2 98.2(3) . . . . ? C2 B3 B7 B8 -132.5(3) . . . . ? B4 B3 B7 B8 -34.3(3) . . . . ? C2 B3 B7 B11 -93.9(3) . . . . ? B8 B3 B7 B11 38.7(3) . . . . ? B4 B3 B7 B11 4.3(4) . . . . ? C2 B3 B7 B6 -31.1(3) . . . . ? B8 B3 B7 B6 101.4(3) . . . . ? B4 B3 B7 B6 67.1(3) . . . . ? C2 B3 B8 B4 -99.4(3) . . . . ? B7 B3 B8 B4 -141.6(3) . . . . ? C2 B3 B8 B7 42.2(3) . . . . ? B4 B3 B8 B7 141.6(3) . . . . ? C2 B3 B8 B11 4.1(4) . . . . ? B7 B3 B8 B11 -38.0(3) . . . . ? B4 B3 B8 B11 103.5(3) . . . . ? C2 B3 B8 B9 -59.1(3) . . . . ? B7 B3 B8 B9 -101.2(3) . . . . ? B4 B3 B8 B9 40.3(2) . . . . ? B9 B4 B8 B3 134.5(3) . . . . ? B5 B4 B8 B3 93.8(3) . . . . ? B9 B4 B8 B7 98.6(3) . . . . ? B3 B4 B8 B7 -35.8(3) . . . . ? B5 B4 B8 B7 58.0(4) . . . . ? B9 B4 B8 B11 34.3(3) . . . . ? B3 B4 B8 B11 -100.1(3) . . . . ? B5 B4 B8 B11 -6.4(4) . . . . ? B3 B4 B8 B9 -134.5(3) . . . . ? B5 B4 B8 B9 -40.7(3) . . . . ? C2 B7 B8 B3 -37.8(2) . . . . ? B11 B7 B8 B3 -137.2(3) . . . . ? B6 B7 B8 B3 -99.6(3) . . . . ? C2 B7 B8 B4 -1.7(3) . . . . ? B11 B7 B8 B4 -101.0(3) . . . . ? B6 B7 B8 B4 -63.4(3) . . . . ? B3 B7 B8 B4 36.2(3) . . . . ? C2 B7 B8 B11 99.4(3) . . . . ? B6 B7 B8 B11 37.6(2) . . . . ? B3 B7 B8 B11 137.2(3) . . . . ? C2 B7 B8 B9 62.5(3) . . . . ? B11 B7 B8 B9 -36.9(3) . . . . ? B6 B7 B8 B9 0.7(3) . . . . ? B3 B7 B8 B9 100.3(3) . . . . ? B8 B4 B9 B10 -96.3(3) . . . . ? B3 B4 B9 B10 -56.6(4) . . . . ? B5 B4 B9 B10 36.6(3) . . . . ? B8 B4 B9 B5 -132.9(3) . . . . ? B3 B4 B9 B5 -93.2(3) . . . . ? B8 B4 B9 B11 -34.0(3) . . . . ? B3 B4 B9 B11 5.7(4) . . . . ? B5 B4 B9 B11 98.9(3) . . . . ? B3 B4 B9 B8 39.7(3) . . . . ? B5 B4 B9 B8 132.9(3) . . . . ? C1 B5 B9 B10 -38.6(3) . . . . ? B4 B5 B9 B10 -140.2(3) . . . . ? C1 B5 B9 B4 101.7(3) . . . . ? B10 B5 B9 B4 140.2(3) . . . . ? C1 B5 B9 B11 -1.3(3) . . . . ? B10 B5 B9 B11 37.3(3) . . . . ? B4 B5 B9 B11 -103.0(3) . . . . ? C1 B5 B9 B8 61.2(3) . . . . ? B10 B5 B9 B8 99.8(3) . . . . ? B4 B5 B9 B8 -40.5(3) . . . . ? B3 B8 B9 B10 64.3(3) . . . . ? B4 B8 B9 B10 105.5(3) . . . . ? B7 B8 B9 B10 0.0(4) . . . . ? B11 B8 B9 B10 -36.7(3) . . . . ? B3 B8 B9 B4 -41.2(3) . . . . ? B7 B8 B9 B4 -105.5(3) . . . . ? B11 B8 B9 B4 -142.2(3) . . . . ? B3 B8 B9 B5 1.4(3) . . . . ? B4 B8 B9 B5 42.6(3) . . . . ? B7 B8 B9 B5 -62.9(3) . . . . ? B11 B8 B9 B5 -99.6(3) . . . . ? B3 B8 B9 B11 101.0(3) . . . . ? B4 B8 B9 B11 142.2(3) . . . . ? B7 B8 B9 B11 36.7(3) . . . . ? C12 C1 B10 B11 143.6(3) . . . . ? C2 C1 B10 B11 -1.0(3) . . . . ? B5 C1 B10 B11 -102.2(3) . . . . ? B6 C1 B10 B11 40.6(2) . . . . ? C12 C1 B10 B6 103.0(3) . . . . ? C2 C1 B10 B6 -41.6(2) . . . . ? B5 C1 B10 B6 -142.9(3) . . . . ? C12 C1 B10 B9 -152.2(3) . . . . ? C2 C1 B10 B9 63.2(3) . . . . ? B5 C1 B10 B9 -38.1(3) . . . . ? B6 C1 B10 B9 104.8(3) . . . . ? C12 C1 B10 B5 -114.1(4) . . . . ? C2 C1 B10 B5 101.3(3) . . . . ? B6 C1 B10 B5 142.9(3) . . . . ? C2 B6 B10 C1 35.3(2) . . . . ? B11 B6 B10 C1 134.0(2) . . . . ? B7 B6 B10 C1 96.5(3) . . . . ? C1 B6 B10 B11 -134.0(2) . . . . ? C2 B6 B10 B11 -98.7(3) . . . . ? B7 B6 B10 B11 -37.5(3) . . . . ? C1 B6 B10 B9 -95.3(3) . . . . ? C2 B6 B10 B9 -60.0(3) . . . . ? B11 B6 B10 B9 38.8(3) . . . . ? B7 B6 B10 B9 1.3(4) . . . . ? C1 B6 B10 B5 -31.3(2) . . . . ? C2 B6 B10 B5 4.0(3) . . . . ? B11 B6 B10 B5 102.8(3) . . . . ? B7 B6 B10 B5 65.3(3) . . . . ? B4 B9 B10 C1 -1.9(4) . . . . ? B5 B9 B10 C1 35.7(3) . . . . ? B11 B9 B10 C1 -101.1(3) . . . . ? B8 B9 B10 C1 -63.7(3) . . . . ? B4 B9 B10 B11 99.2(3) . . . . ? B5 B9 B10 B11 136.8(3) . . . . ? B8 B9 B10 B11 37.4(3) . . . . ? B4 B9 B10 B6 61.0(4) . . . . ? B5 B9 B10 B6 98.6(3) . . . . ? B11 B9 B10 B6 -38.2(3) . . . . ? B8 B9 B10 B6 -0.8(4) . . . . ? B4 B9 B10 B5 -37.6(3) . . . . ? B11 B9 B10 B5 -136.8(3) . . . . ? B8 B9 B10 B5 -99.4(3) . . . . ? B9 B5 B10 C1 -136.6(3) . . . . ? B4 B5 B10 C1 -101.9(3) . . . . ? C1 B5 B10 B11 97.0(3) . . . . ? B9 B5 B10 B11 -39.6(3) . . . . ? B4 B5 B10 B11 -4.9(4) . . . . ? C1 B5 B10 B6 33.1(3) . . . . ? B9 B5 B10 B6 -103.5(3) . . . . ? B4 B5 B10 B6 -68.7(4) . . . . ? C1 B5 B10 B9 136.6(3) . . . . ? B4 B5 B10 B9 34.7(3) . . . . ? C1 B10 B11 B6 -40.5(2) . . . . ? B9 B10 B11 B6 -137.9(3) . . . . ? B5 B10 B11 B6 -98.9(3) . . . . ? C1 B10 B11 B7 -3.2(3) . . . . ? B6 B10 B11 B7 37.3(2) . . . . ? B9 B10 B11 B7 -100.6(3) . . . . ? B5 B10 B11 B7 -61.6(4) . . . . ? C1 B10 B11 B8 59.4(3) . . . . ? B6 B10 B11 B8 99.9(3) . . . . ? B9 B10 B11 B8 -38.0(3) . . . . ? B5 B10 B11 B8 1.0(4) . . . . ? C1 B10 B11 B9 97.5(3) . . . . ? B6 B10 B11 B9 137.9(3) . . . . ? B5 B10 B11 B9 39.1(3) . . . . ? C1 B6 B11 B10 39.7(2) . . . . ? C2 B6 B11 B10 95.6(3) . . . . ? B7 B6 B11 B10 138.3(3) . . . . ? C1 B6 B11 B7 -98.6(3) . . . . ? B10 B6 B11 B7 -138.3(3) . . . . ? C2 B6 B11 B7 -42.7(2) . . . . ? C1 B6 B11 B8 -61.4(3) . . . . ? B10 B6 B11 B8 -101.1(3) . . . . ? C2 B6 B11 B8 -5.5(3) . . . . ? B7 B6 B11 B8 37.2(3) . . . . ? C1 B6 B11 B9 2.1(3) . . . . ? B10 B6 B11 B9 -37.6(2) . . . . ? C2 B6 B11 B9 58.1(3) . . . . ? B7 B6 B11 B9 100.7(3) . . . . ? C2 B7 B11 B10 5.7(3) . . . . ? B8 B7 B11 B10 100.5(3) . . . . ? B6 B7 B11 B10 -37.3(3) . . . . ? B3 B7 B11 B10 62.7(3) . . . . ? C2 B7 B11 B6 43.0(2) . . . . ? B8 B7 B11 B6 137.8(3) . . . . ? B3 B7 B11 B6 100.0(3) . . . . ? C2 B7 B11 B8 -94.8(3) . . . . ? B6 B7 B11 B8 -137.8(3) . . . . ? B3 B7 B11 B8 -37.8(2) . . . . ? C2 B7 B11 B9 -57.7(3) . . . . ? B8 B7 B11 B9 37.0(3) . . . . ? B6 B7 B11 B9 -100.8(3) . . . . ? B3 B7 B11 B9 -0.7(4) . . . . ? B3 B8 B11 B10 -62.2(4) . . . . ? B4 B8 B11 B10 3.5(4) . . . . ? B7 B8 B11 B10 -100.8(3) . . . . ? B9 B8 B11 B10 37.9(3) . . . . ? B3 B8 B11 B6 1.1(4) . . . . ? B4 B8 B11 B6 66.8(4) . . . . ? B7 B8 B11 B6 -37.5(3) . . . . ? B9 B8 B11 B6 101.2(3) . . . . ? B3 B8 B11 B7 38.6(3) . . . . ? B4 B8 B11 B7 104.3(3) . . . . ? B9 B8 B11 B7 138.7(3) . . . . ? B3 B8 B11 B9 -100.1(3) . . . . ? B4 B8 B11 B9 -34.4(3) . . . . ? B7 B8 B11 B9 -138.7(3) . . . . ? B4 B9 B11 B10 -104.1(3) . . . . ? B5 B9 B11 B10 -38.2(3) . . . . ? B8 B9 B11 B10 -137.5(3) . . . . ? B10 B9 B11 B6 37.6(3) . . . . ? B4 B9 B11 B6 -66.5(3) . . . . ? B5 B9 B11 B6 -0.6(3) . . . . ? B8 B9 B11 B6 -100.0(3) . . . . ? B10 B9 B11 B7 101.0(3) . . . . ? B4 B9 B11 B7 -3.1(4) . . . . ? B5 B9 B11 B7 62.8(3) . . . . ? B8 B9 B11 B7 -36.6(3) . . . . ? B10 B9 B11 B8 137.5(3) . . . . ? B4 B9 B11 B8 33.4(3) . . . . ? B5 B9 B11 B8 99.3(3) . . . . ? C2 C1 C12 C13 -134.8(3) . . . . ? B5 C1 C12 C13 5.9(5) . . . . ? B10 C1 C12 C13 83.6(4) . . . . ? B6 C1 C12 C13 153.1(3) . . . . ? C2 C1 C12 C17 46.2(4) . . . . ? B5 C1 C12 C17 -173.0(3) . . . . ? B10 C1 C12 C17 -95.4(4) . . . . ? B6 C1 C12 C17 -25.9(4) . . . . ? C17 C12 C13 C14 -1.5(5) . . . . ? C1 C12 C13 C14 179.4(3) . . . . ? C12 C13 C14 C15 -0.2(5) . . . . ? C13 C14 C15 C16 0.6(5) . . . . ? C14 C15 C16 C17 0.8(5) . . . . ? C15 C16 C17 C12 -2.7(5) . . . . ? C13 C12 C17 C16 3.0(5) . . . . ? C1 C12 C17 C16 -178.0(3) . . . . ? C1 C2 C18 N19 -122.7(3) . . . . ? B3 C2 C18 N19 91.1(3) . . . . ? B7 C2 C18 N19 18.3(4) . . . . ? B6 C2 C18 N19 -50.9(4) . . . . ? C1 C2 C18 C23 61.5(4) . . . . ? B3 C2 C18 C23 -84.7(4) . . . . ? B7 C2 C18 C23 -157.5(3) . . . . ? B6 C2 C18 C23 133.2(3) . . . . ? C23 C18 N19 C20 -1.2(4) . . . . ? C2 C18 N19 C20 -177.4(2) . . . . ? C18 N19 C20 C21 -3.1(4) . . . . ? C18 N19 C20 C30 174.0(2) . . . . ? N19 C20 C21 C22 3.9(4) . . . . ? C30 C20 C21 C22 -172.8(3) . . . . ? C20 C21 C22 C23 -0.7(4) . . . . ? C21 C22 C23 C18 -3.6(4) . . . . ? C21 C22 C23 C24 176.4(3) . . . . ? N19 C18 C23 C22 4.4(4) . . . . ? C2 C18 C23 C22 -179.8(3) . . . . ? N19 C18 C23 C24 -175.6(3) . . . . ? C2 C18 C23 C24 0.3(4) . . . . ? C22 C23 C24 C29 51.5(4) . . . . ? C18 C23 C24 C29 -128.6(3) . . . . ? C22 C23 C24 C25 -122.0(3) . . . . ? C18 C23 C24 C25 57.9(4) . . . . ? C29 C24 C25 C26 0.9(5) . . . . ? C23 C24 C25 C26 174.4(3) . . . . ? C24 C25 C26 C27 -1.1(5) . . . . ? C25 C26 C27 C28 1.0(5) . . . . ? C26 C27 C28 C29 -0.6(5) . . . . ? C25 C24 C29 C28 -0.5(5) . . . . ? C23 C24 C29 C28 -174.2(3) . . . . ? C27 C28 C29 C24 0.4(5) . . . . ? N19 C20 C30 N31 -0.9(3) . . . . ? C21 C20 C30 N31 175.8(3) . . . . ? N19 C20 C30 C35 -178.0(3) . . . . ? C21 C20 C30 C35 -1.2(4) . . . . ? C35 C30 N31 C32 -0.8(4) . . . . ? C20 C30 N31 C32 -177.8(2) . . . . ? C30 N31 C32 C33 2.1(4) . . . . ? N31 C32 C33 C34 -2.8(4) . . . . ? C32 C33 C34 C35 2.0(4) . . . . ? C33 C34 C35 C30 -0.7(4) . . . . ? N31 C30 C35 C34 0.1(4) . . . . ? C20 C30 C35 C34 176.9(2) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.240 _refine_diff_density_min -0.180 _refine_diff_density_rms 0.046 #===END data_a _publ_contact_author 'Olga Kazheva' _publ_contact_author_email koh@icp.ac.ru loop_ _publ_author_name 'Anton M. Prokhorov' 'Dmitry N. Kozhevnikov' 'Vladimir L. Rusinov' 'Oleg N. Chupakhin' 'Ivan V. Glukhov' 'Mikhail Yu. Antipin' 'Olga N. Kazheva' 'Anatolii N. Chekhlov' 'Oleg A. Dyachenko' _journal_name_full 'Organometallics' _journal_volume ? _journal_page_first ? _journal_page_last ? _journal_year ? _audit_creation_date 2005-09-15T12:16:53-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_sum 'C34 H44 B20 Cl4 Cu2 N8' _chemical_formula_weight 1049.85 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.341(2) _cell_length_b 12.045(2) _cell_length_c 14.775(3) _cell_angle_alpha 84.33(2) _cell_angle_beta 76.13(2) _cell_angle_gamma 79.00(2) _cell_volume 1243.1(5) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_density_diffrn 1.402 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 530 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.108 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_reflns_av_R_equivalents 0.0238 _diffrn_reflns_av_unetI/netI 0.0507 _diffrn_reflns_number 3467 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 22.48 _diffrn_reflns_theta_full 22.48 _diffrn_measured_fraction_theta_full 0.981 _diffrn_measured_fraction_theta_max 0.981 _reflns_number_total 3173 _reflns_number_gt 2346 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_coef 0.0022(5) _refine_ls_number_reflns 3173 _refine_ls_number_parameters 367 _refine_ls_number_restraints 52 _refine_ls_R_factor_all 0.0565 _refine_ls_R_factor_gt 0.0349 _refine_ls_wR_factor_ref 0.0704 _refine_ls_wR_factor_gt 0.0643 _refine_ls_goodness_of_fit_ref 0.975 _refine_ls_restrained_S_all 0.968 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.178 _refine_diff_density_min 0.2 _refine_diff_density_rms 0.048 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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' 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 Cu Cu 0.75174(6) 0.00214(3) 0.02935(3) 0.03931(16) Uani 1 1 d . . . Cl1 Cl 0.97670(12) -0.12671(7) -0.05386(6) 0.0487(3) Uani 1 1 d . . . Cl2 Cl 0.66912(13) 0.09677(7) -0.09609(6) 0.0511(3) Uani 1 1 d . . . N1 N 0.4845(4) 0.2126(2) 0.09767(18) 0.0394(7) Uani 1 1 d . . . N2 N 0.5571(3) 0.1068(2) 0.11880(18) 0.0342(7) Uani 1 1 d . . . C3 C 0.5028(4) 0.0622(3) 0.2054(2) 0.0361(8) Uani 1 1 d . . . N4 N 0.3578(4) 0.1125(2) 0.26949(18) 0.0378(7) Uani 1 1 d . . . C5 C 0.2711(4) 0.2148(3) 0.2467(2) 0.0356(8) Uani 1 1 d . . . C6 C 0.3479(4) 0.2713(3) 0.1616(2) 0.0367(8) Uani 1 1 d . . . N7 N 0.7498(4) -0.0896(2) 0.15427(18) 0.0385(7) Uani 1 1 d . . . C8 C 0.6134(4) -0.0485(3) 0.2267(2) 0.0378(8) Uani 1 1 d . . . C9 C 0.5824(5) -0.1033(3) 0.3136(3) 0.0550(10) Uani 1 1 d . . . H9 H 0.485 -0.0729 0.3621 0.043(9) Uiso 1 1 calc R . . C10 C 0.6996(5) -0.2046(3) 0.3269(3) 0.0692(12) Uani 1 1 d . . . H10 H 0.6835 -0.2434 0.3851 0.063(11) Uiso 1 1 calc R . . C11 C 0.8393(6) -0.2472(3) 0.2539(3) 0.0682(12) Uani 1 1 d . . . H11 H 0.9188 -0.3157 0.2618 0.082(13) Uiso 1 1 calc R . . C12 C 0.8622(5) -0.1876(3) 0.1677(3) 0.0524(10) Uani 1 1 d . . . H12 H 0.9582 -0.2168 0.1181 0.060(11) Uiso 1 1 calc R . . C13 C 0.3084(4) 0.3915(3) 0.1311(3) 0.0432(9) Uani 1 1 d . . . C14 C 0.3581(5) 0.4724(3) 0.1762(3) 0.0655(12) Uani 1 1 d . . . H14 H 0.4034 0.452 0.2302 0.061(13) Uiso 1 1 calc R . . C15 C 0.3403(6) 0.5843(4) 0.1409(4) 0.0811(15) Uani 1 1 d . . . H15 H 0.3754 0.6385 0.1708 0.098(16) Uiso 1 1 calc R . . C16 C 0.2717(7) 0.6145(4) 0.0626(4) 0.0848(17) Uani 1 1 d . . . H16 H 0.2598 0.6895 0.0392 0.115(18) Uiso 1 1 calc R . . C17 C 0.2207(6) 0.5357(4) 0.0186(4) 0.0840(15) Uani 1 1 d . . . H17 H 0.1721 0.5572 -0.0344 0.14(2) Uiso 1 1 calc R . . C18 C 0.2404(5) 0.4230(3) 0.0521(3) 0.0613(11) Uani 1 1 d . . . H18 H 0.2075 0.3691 0.0209 0.039(10) Uiso 1 1 calc R . . C1 C 0.0903(4) 0.2590(3) 0.3171(2) 0.0398(9) Uani 1 1 d . . . C2 C -0.0623(5) 0.1679(3) 0.3560(3) 0.0498(10) Uani 1 1 d D . . B3 B 0.0719(7) 0.1966(4) 0.4278(3) 0.0575(13) Uani 1 1 d D . . B4 B 0.0869(6) 0.3421(4) 0.4049(3) 0.0599(13) Uani 1 1 d D . . B5 B -0.0360(6) 0.3949(4) 0.3170(4) 0.0618(14) Uani 1 1 d D . . B6 B -0.1225(6) 0.2824(4) 0.2823(3) 0.0570(13) Uani 1 1 d D . . B7 B -0.1684(7) 0.1867(4) 0.4692(4) 0.0761(16) Uani 1 1 d D . . B8 B -0.0796(7) 0.2981(5) 0.5023(4) 0.0776(16) Uani 1 1 d D . . B9 B -0.1458(6) 0.4200(4) 0.4330(4) 0.0648(14) Uani 1 1 d D . . B10 B -0.2750(6) 0.3830(4) 0.3586(3) 0.0635(14) Uani 1 1 d D . . B11 B -0.2888(6) 0.2402(4) 0.3807(4) 0.0704(15) Uani 1 1 d D . . B12 B -0.3053(7) 0.3235(4) 0.4734(4) 0.0687(15) Uani 1 1 d D . . C19 C -0.0178(6) 0.0507(4) 0.3151(3) 0.0742(14) Uani 1 1 d D . . H3B H 0.190(4) 0.133(3) 0.445(3) 0.122(16) Uiso 1 1 d D . . H4B H 0.219(3) 0.374(3) 0.400(2) 0.070(11) Uiso 1 1 d D . . H5B H 0.000(5) 0.460(2) 0.262(2) 0.091(13) Uiso 1 1 d D . . H6B H -0.118(5) 0.264(2) 0.2109(14) 0.065(11) Uiso 1 1 d D . . H7B H -0.193(5) 0.114(2) 0.519(2) 0.092(13) Uiso 1 1 d D . . H8B H -0.046(6) 0.314(3) 0.5681(19) 0.118(16) Uiso 1 1 d D . . H9B H -0.176(4) 0.5106(15) 0.450(2) 0.055(9) Uiso 1 1 d D . . H10B H -0.382(4) 0.450(2) 0.333(2) 0.089(13) Uiso 1 1 d D . . H11B H -0.390(5) 0.192(3) 0.366(3) 0.110(15) Uiso 1 1 d D . . H12B H -0.436(3) 0.343(3) 0.5273(18) 0.071(11) Uiso 1 1 d D . . H191 H 0.082(5) 0.001(2) 0.339(3) 0.135(11) Uiso 1 1 d D . . H192 H -0.121(4) 0.010(2) 0.333(3) 0.135(11) Uiso 1 1 d D . . H193 H 0.011(7) 0.054(3) 0.2487(13) 0.135(11) Uiso 1 1 d 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 Cu 0.0377(3) 0.0354(3) 0.0400(3) -0.00521(18) -0.00784(19) 0.00567(19) Cl1 0.0461(6) 0.0431(5) 0.0511(6) -0.0146(4) -0.0042(4) 0.0038(4) Cl2 0.0598(6) 0.0463(6) 0.0504(6) -0.0009(4) -0.0235(5) -0.0042(5) N1 0.0405(17) 0.0265(16) 0.0467(18) 0.0005(13) -0.0062(14) -0.0011(13) N2 0.0323(16) 0.0281(16) 0.0368(17) 0.0004(12) 0.0007(13) -0.0041(12) C3 0.0275(19) 0.0313(19) 0.049(2) -0.0037(16) -0.0077(17) -0.0038(15) N4 0.0315(16) 0.0357(17) 0.0429(17) -0.0043(13) -0.0028(14) -0.0037(13) C5 0.0294(19) 0.0314(19) 0.046(2) -0.0085(16) -0.0084(17) -0.0029(16) C6 0.0281(19) 0.035(2) 0.045(2) -0.0050(17) -0.0034(17) -0.0043(15) N7 0.0292(16) 0.0330(16) 0.0475(18) -0.0020(13) -0.0039(14) 0.0023(13) C8 0.0252(19) 0.037(2) 0.050(2) 0.0008(17) -0.0070(17) -0.0051(15) C9 0.038(2) 0.054(2) 0.059(3) 0.012(2) 0.000(2) 0.0074(19) C10 0.059(3) 0.070(3) 0.062(3) 0.031(2) -0.005(2) 0.000(2) C11 0.052(3) 0.052(3) 0.083(3) 0.016(2) -0.008(2) 0.013(2) C12 0.044(2) 0.043(2) 0.060(3) 0.001(2) -0.006(2) 0.0101(19) C13 0.030(2) 0.030(2) 0.058(2) -0.0013(18) 0.0034(18) 0.0040(16) C14 0.056(3) 0.047(3) 0.088(3) -0.004(2) -0.004(2) -0.011(2) C15 0.068(3) 0.039(3) 0.123(5) -0.015(3) 0.013(3) -0.014(2) C16 0.057(3) 0.048(3) 0.114(5) 0.015(3) 0.025(3) 0.008(2) C17 0.060(3) 0.075(4) 0.088(4) 0.029(3) 0.003(3) 0.018(3) C18 0.056(3) 0.046(3) 0.072(3) 0.004(2) -0.012(2) 0.007(2) C1 0.0282(19) 0.042(2) 0.048(2) -0.0095(16) -0.0065(17) -0.0033(15) C2 0.035(2) 0.051(2) 0.060(3) -0.0119(19) 0.0002(18) -0.0100(17) B3 0.054(3) 0.072(3) 0.038(3) -0.006(2) -0.008(2) 0.010(2) B4 0.034(3) 0.074(3) 0.072(3) -0.041(3) -0.004(2) -0.001(2) B5 0.043(3) 0.045(3) 0.084(4) -0.019(3) 0.002(3) 0.012(2) B6 0.036(3) 0.073(3) 0.060(3) -0.020(2) -0.020(2) 0.015(2) B7 0.061(3) 0.071(4) 0.070(4) 0.008(3) 0.020(3) 0.002(3) B8 0.058(3) 0.112(4) 0.053(3) -0.037(3) -0.008(3) 0.019(3) B9 0.049(3) 0.062(3) 0.080(4) -0.037(3) -0.003(3) 0.003(2) B10 0.035(3) 0.077(4) 0.073(3) -0.026(3) -0.008(2) 0.011(2) B11 0.027(3) 0.088(4) 0.095(4) -0.033(3) 0.005(3) -0.013(3) B12 0.041(3) 0.085(4) 0.065(4) -0.019(3) 0.014(3) -0.001(3) C19 0.059(3) 0.053(3) 0.110(4) -0.029(3) -0.003(3) -0.018(2) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu N2 2.029(2) . ? Cu N7 2.054(3) . ? Cu Cl2 2.2271(11) . ? Cu Cl1 2.2523(11) . ? Cu Cl1 2.8199(12) 2_755 ? Cu Cl2 3.4131(14) 2_655 ? N1 N2 1.321(3) . ? N1 C6 1.344(4) . ? N2 C3 1.337(4) . ? C3 N4 1.334(4) . ? C3 C8 1.470(4) . ? N4 C5 1.325(4) . ? C5 C6 1.414(4) . ? C5 C1 1.518(4) . ? C6 C13 1.469(4) . ? N7 C12 1.332(4) . ? N7 C8 1.339(4) . ? C8 C9 1.373(4) . ? C9 C10 1.379(5) . ? C10 C11 1.362(5) . ? C11 C12 1.389(5) . ? C13 C18 1.369(5) . ? C13 C14 1.381(5) . ? C14 C15 1.390(5) . ? C15 C16 1.360(7) . ? C16 C17 1.355(6) . ? C17 C18 1.392(5) . ? C1 C2 1.681(5) . ? C1 B4 1.707(5) . ? C1 B3 1.718(5) . ? C1 B5 1.721(5) . ? C1 B6 1.724(5) . ? C2 C19 1.536(5) . ? C2 B7 1.686(6) . ? C2 B11 1.696(6) . ? C2 B3 1.709(6) . ? C2 B6 1.728(6) . ? B3 B7 1.746(7) . ? B3 B8 1.761(6) . ? B3 B4 1.771(7) . ? B4 B5 1.756(7) . ? B4 B9 1.760(6) . ? B4 B8 1.761(7) . ? B5 B9 1.740(7) . ? B5 B10 1.743(6) . ? B5 B6 1.768(7) . ? B6 B11 1.762(7) . ? B6 B10 1.772(6) . ? B7 B11 1.754(8) . ? B7 B8 1.754(8) . ? B7 B12 1.757(7) . ? B8 B9 1.763(7) . ? B8 B12 1.772(7) . ? B9 B10 1.751(7) . ? B9 B12 1.768(7) . ? B10 B11 1.737(7) . ? B10 B12 1.756(7) . ? B11 B12 1.744(7) . ? 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 N2 Cu N7 78.75(10) . . ? N2 Cu Cl2 93.06(8) . . ? N7 Cu Cl2 164.08(7) . . ? N2 Cu Cl1 172.78(8) . . ? N7 Cu Cl1 94.16(8) . . ? Cl2 Cu Cl1 94.14(4) . . ? N2 Cu Cl1 86.58(8) . 2_755 ? N7 Cu Cl1 93.25(8) . 2_755 ? Cl2 Cu Cl1 99.92(4) . 2_755 ? Cl1 Cu Cl1 92.54(4) . 2_755 ? N2 Cu Cl2 69.30(7) . 2_655 ? N7 Cu Cl2 72.22(7) . 2_655 ? Cl2 Cu Cl2 92.17(4) . 2_655 ? Cl1 Cu Cl2 110.02(4) . 2_655 ? Cl1 Cu Cl2 153.60(3) 2_755 2_655 ? N2 N1 C6 119.6(3) . . ? N1 N2 C3 119.5(3) . . ? N1 N2 Cu 125.2(2) . . ? C3 N2 Cu 115.3(2) . . ? N4 C3 N2 123.4(3) . . ? N4 C3 C8 121.1(3) . . ? N2 C3 C8 115.5(3) . . ? C5 N4 C3 117.6(3) . . ? N4 C5 C6 119.5(3) . . ? N4 C5 C1 114.4(3) . . ? C6 C5 C1 126.1(3) . . ? N1 C6 C5 119.0(3) . . ? N1 C6 C13 111.4(3) . . ? C5 C6 C13 129.6(3) . . ? C12 N7 C8 118.3(3) . . ? C12 N7 Cu 126.2(2) . . ? C8 N7 Cu 115.4(2) . . ? N7 C8 C9 123.2(3) . . ? N7 C8 C3 113.9(3) . . ? C9 C8 C3 122.9(3) . . ? C8 C9 C10 118.1(4) . . ? C11 C10 C9 119.3(4) . . ? C10 C11 C12 119.5(3) . . ? N7 C12 C11 121.5(3) . . ? C18 C13 C14 119.3(4) . . ? C18 C13 C6 120.3(3) . . ? C14 C13 C6 120.1(3) . . ? C13 C14 C15 120.0(5) . . ? C16 C15 C14 120.1(5) . . ? C17 C16 C15 120.2(5) . . ? C16 C17 C18 120.5(5) . . ? C13 C18 C17 120.0(5) . . ? C5 C1 C2 116.0(3) . . ? C5 C1 B4 123.0(3) . . ? C2 C1 B4 109.7(3) . . ? C5 C1 B3 115.2(3) . . ? C2 C1 B3 60.4(2) . . ? B4 C1 B3 62.3(3) . . ? C5 C1 B5 125.9(3) . . ? C2 C1 B5 109.1(3) . . ? B4 C1 B5 61.6(3) . . ? B3 C1 B5 112.2(3) . . ? C5 C1 B6 118.1(3) . . ? C2 C1 B6 61.0(2) . . ? B4 C1 B6 112.9(3) . . ? B3 C1 B6 112.6(3) . . ? B5 C1 B6 61.8(2) . . ? C19 C2 C1 119.2(3) . . ? C19 C2 B7 121.8(3) . . ? C1 C2 B7 110.1(3) . . ? C19 C2 B11 120.5(3) . . ? C1 C2 B11 109.7(3) . . ? B7 C2 B11 62.5(3) . . ? C19 C2 B3 119.2(3) . . ? C1 C2 B3 60.9(2) . . ? B7 C2 B3 61.9(3) . . ? B11 C2 B3 112.9(3) . . ? C19 C2 B6 116.4(3) . . ? C1 C2 B6 60.7(2) . . ? B7 C2 B6 113.5(3) . . ? B11 C2 B6 61.9(3) . . ? B3 C2 B6 112.8(3) . . ? C2 B3 C1 58.8(2) . . ? C2 B3 B7 58.4(3) . . ? C1 B3 B7 105.7(3) . . ? C2 B3 B8 105.3(3) . . ? C1 B3 B8 105.4(3) . . ? B7 B3 B8 60.0(3) . . ? C2 B3 B4 105.6(3) . . ? C1 B3 B4 58.6(2) . . ? B7 B3 B4 107.6(3) . . ? B8 B3 B4 59.8(3) . . ? C1 B4 B5 59.6(2) . . ? C1 B4 B9 105.8(3) . . ? B5 B4 B9 59.3(3) . . ? C1 B4 B8 105.9(3) . . ? B5 B4 B8 107.6(3) . . ? B9 B4 B8 60.1(3) . . ? C1 B4 B3 59.2(2) . . ? B5 B4 B3 108.0(3) . . ? B9 B4 B3 107.8(3) . . ? B8 B4 B3 59.8(3) . . ? C1 B5 B9 106.1(3) . . ? C1 B5 B10 106.1(3) . . ? B9 B5 B10 60.4(3) . . ? C1 B5 B4 58.8(2) . . ? B9 B5 B4 60.5(3) . . ? B10 B5 B4 108.6(4) . . ? C1 B5 B6 59.2(2) . . ? B9 B5 B6 109.2(3) . . ? B10 B5 B6 60.6(3) . . ? B4 B5 B6 108.5(3) . . ? C1 B6 C2 58.3(2) . . ? C1 B6 B11 104.8(3) . . ? C2 B6 B11 58.1(3) . . ? C1 B6 B5 59.0(2) . . ? C2 B6 B5 104.9(3) . . ? B11 B6 B5 105.9(3) . . ? C1 B6 B10 104.7(3) . . ? C2 B6 B10 103.9(3) . . ? B11 B6 B10 58.9(3) . . ? B5 B6 B10 59.0(3) . . ? C2 B7 B3 59.7(2) . . ? C2 B7 B11 59.0(3) . . ? B3 B7 B11 108.3(3) . . ? C2 B7 B8 106.6(3) . . ? B3 B7 B8 60.4(3) . . ? B11 B7 B8 107.9(4) . . ? C2 B7 B12 106.3(3) . . ? B3 B7 B12 109.2(4) . . ? B11 B7 B12 59.6(3) . . ? B8 B7 B12 60.6(3) . . ? B7 B8 B4 107.7(3) . . ? B7 B8 B3 59.6(3) . . ? B4 B8 B3 60.4(3) . . ? B7 B8 B9 107.5(4) . . ? B4 B8 B9 59.9(3) . . ? B3 B8 B9 108.1(4) . . ? B7 B8 B12 59.8(3) . . ? B4 B8 B12 108.0(4) . . ? B3 B8 B12 107.8(4) . . ? B9 B8 B12 60.0(3) . . ? B5 B9 B10 59.9(3) . . ? B5 B9 B4 60.2(3) . . ? B10 B9 B4 108.1(3) . . ? B5 B9 B8 108.2(3) . . ? B10 B9 B8 108.0(4) . . ? B4 B9 B8 60.0(3) . . ? B5 B9 B12 108.0(3) . . ? B10 B9 B12 59.9(3) . . ? B4 B9 B12 108.2(3) . . ? B8 B9 B12 60.2(3) . . ? B11 B10 B5 108.2(3) . . ? B11 B10 B9 108.1(4) . . ? B5 B10 B9 59.7(3) . . ? B11 B10 B12 59.9(3) . . ? B5 B10 B12 108.4(3) . . ? B9 B10 B12 60.5(3) . . ? B11 B10 B6 60.3(3) . . ? B5 B10 B6 60.4(3) . . ? B9 B10 B6 108.5(3) . . ? B12 B10 B6 108.8(3) . . ? C2 B11 B10 106.9(3) . . ? C2 B11 B12 106.4(3) . . ? B10 B11 B12 60.6(3) . . ? C2 B11 B7 58.5(3) . . ? B10 B11 B7 108.4(4) . . ? B12 B11 B7 60.3(3) . . ? C2 B11 B6 59.9(2) . . ? B10 B11 B6 60.8(3) . . ? B12 B11 B6 109.8(4) . . ? B7 B11 B6 108.6(3) . . ? B11 B12 B10 59.5(3) . . ? B11 B12 B7 60.1(3) . . ? B10 B12 B7 107.5(3) . . ? B11 B12 B9 107.0(3) . . ? B10 B12 B9 59.6(3) . . ? B7 B12 B9 107.2(3) . . ? B11 B12 B8 107.6(3) . . ? B10 B12 B8 107.4(3) . . ? B7 B12 B8 59.6(3) . . ? B9 B12 B8 59.8(3) . . ? #===END