# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Kennedy, Robert' _publ_contact_author_name 'Kennedy, Robert' _publ_contact_author_email rkennedy@chem.ucla.edu _publ_section_title ; Stabilization of Acyclic Phosphazides Using The ortho-closo-Dicarbadodecaboranyl Residue ; # Attachment '- CIF_Combined.cif' data_compound_2a _database_code_depnum_ccdc_archive 'CCDC 770278' #TrackingRef '- CIF_Combined.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C21 H28 B10 N3 P' _chemical_formula_sum 'C21 H28 B10 N3 P' _chemical_formula_weight 461.53 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.7610(12) _cell_length_b 11.6685(16) _cell_length_c 13.3020(18) _cell_angle_alpha 65.7590(10) _cell_angle_beta 88.741(2) _cell_angle_gamma 89.749(2) _cell_volume 1239.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7766 _cell_measurement_theta_min 3.83 _cell_measurement_theta_max 29.20 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.237 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 480 _exptl_absorpt_coefficient_mu 0.128 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9263 _exptl_absorpt_correction_T_max 0.9873 _exptl_absorpt_process_details 'Sadabs (Bruker)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 15515 _diffrn_reflns_av_R_equivalents 0.0235 _diffrn_reflns_av_sigmaI/netI 0.0304 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.83 _diffrn_reflns_theta_max 29.21 _reflns_number_total 6433 _reflns_number_gt 5303 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0563P)^2^+0.6196P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6433 _refine_ls_number_parameters 317 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0532 _refine_ls_R_factor_gt 0.0422 _refine_ls_wR_factor_ref 0.1171 _refine_ls_wR_factor_gt 0.1093 _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_restrained_S_all 1.031 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.55771(15) 1.11519(13) 0.23859(10) 0.0184(2) Uani 1 1 d . . . C2 C 0.37968(15) 1.13833(13) 0.18701(11) 0.0209(3) Uani 1 1 d . . . C3 C 0.32834(17) 1.05382(15) 0.13250(13) 0.0269(3) Uani 1 1 d . . . H3D H 0.3985 1.0636 0.0711 0.040 Uiso 1 1 calc R . . H3E H 0.2250 1.0772 0.1047 0.040 Uiso 1 1 calc R . . H3F H 0.3284 0.9661 0.1866 0.040 Uiso 1 1 calc R . . B3 B 0.40272(17) 1.06774(15) 0.32786(12) 0.0207(3) Uani 1 1 d . . . H3B H 0.3736 0.9670 0.3802 0.025 Uiso 1 1 calc R . . B4 B 0.56270(18) 1.14265(15) 0.35469(12) 0.0210(3) Uani 1 1 d . . . H4B H 0.6390 1.0921 0.4257 0.025 Uiso 1 1 calc R . . B5 B 0.63613(18) 1.25402(15) 0.22547(12) 0.0207(3) Uani 1 1 d . . . H5B H 0.7610 1.2766 0.2113 0.025 Uiso 1 1 calc R . . B6 B 0.52075(18) 1.24772(15) 0.11948(12) 0.0208(3) Uani 1 1 d . . . H6B H 0.5687 1.2647 0.0358 0.025 Uiso 1 1 calc R . . B7 B 0.26016(18) 1.18240(16) 0.26713(13) 0.0235(3) Uani 1 1 d . . . H7B H 0.1357 1.1580 0.2802 0.028 Uiso 1 1 calc R . . B8 B 0.37417(19) 1.18831(15) 0.37408(13) 0.0227(3) Uani 1 1 d . . . H8B H 0.3254 1.1685 0.4582 0.027 Uiso 1 1 calc R . . B9 B 0.51891(19) 1.30485(15) 0.31024(13) 0.0230(3) Uani 1 1 d . . . H9B H 0.5657 1.3624 0.3523 0.028 Uiso 1 1 calc R . . B10 B 0.49402(18) 1.36964(15) 0.16430(13) 0.0222(3) Uani 1 1 d . . . H10B H 0.5245 1.4696 0.1102 0.027 Uiso 1 1 calc R . . B11 B 0.33341(18) 1.29343(15) 0.13856(13) 0.0234(3) Uani 1 1 d . . . H11B H 0.2575 1.3423 0.0669 0.028 Uiso 1 1 calc R . . B12 B 0.33162(19) 1.32912(16) 0.25649(13) 0.0236(3) Uani 1 1 d . . . H12B H 0.2546 1.4027 0.2632 0.028 Uiso 1 1 calc R . . P1 P 0.78694(4) 0.80871(3) 0.23041(3) 0.01798(9) Uani 1 1 d . . . N1 N 0.64280(13) 1.01174(11) 0.23528(9) 0.0197(2) Uani 1 1 d . . . N2 N 0.71933(13) 1.04381(11) 0.14423(10) 0.0223(2) Uani 1 1 d . . . N3 N 0.79927(14) 0.95398(11) 0.13182(10) 0.0223(2) Uani 1 1 d . . . C4 C 0.88528(15) 0.78821(13) 0.35437(11) 0.0194(3) Uani 1 1 d . . . C5 C 0.88746(16) 0.67075(14) 0.44382(11) 0.0230(3) Uani 1 1 d . . . H5 H 0.8337 0.6017 0.4409 0.028 Uiso 1 1 calc R . . C6 C 0.96882(17) 0.65565(15) 0.53707(12) 0.0255(3) Uani 1 1 d . . . H6 H 0.9704 0.5761 0.5981 0.031 Uiso 1 1 calc R . . C7 C 1.04767(16) 0.75661(15) 0.54115(12) 0.0264(3) Uani 1 1 d . . . H7 H 1.1031 0.7459 0.6050 0.032 Uiso 1 1 calc R . . C8 C 1.04572(16) 0.87278(15) 0.45262(12) 0.0259(3) Uani 1 1 d . . . H8 H 1.0997 0.9416 0.4558 0.031 Uiso 1 1 calc R . . C9 C 0.96470(16) 0.88907(14) 0.35880(12) 0.0227(3) Uani 1 1 d . . . H9 H 0.9636 0.9688 0.2980 0.027 Uiso 1 1 calc R . . C10 C 0.88793(15) 0.72078(13) 0.16641(11) 0.0195(3) Uani 1 1 d . . . C11 C 0.86923(16) 0.59044(13) 0.20587(11) 0.0220(3) Uani 1 1 d . . . H11 H 0.7990 0.5479 0.2649 0.026 Uiso 1 1 calc R . . C12 C 0.95349(16) 0.52330(14) 0.15867(12) 0.0237(3) Uani 1 1 d . . . H12 H 0.9414 0.4347 0.1859 0.028 Uiso 1 1 calc R . . C13 C 1.05534(16) 0.58552(14) 0.07177(12) 0.0233(3) Uani 1 1 d . . . H13 H 1.1136 0.5392 0.0402 0.028 Uiso 1 1 calc R . . C14 C 1.07229(16) 0.71486(14) 0.03096(12) 0.0230(3) Uani 1 1 d . . . H14 H 1.1401 0.7572 -0.0297 0.028 Uiso 1 1 calc R . . C15 C 0.99033(15) 0.78301(13) 0.07849(11) 0.0218(3) Uani 1 1 d . . . H15 H 1.0038 0.8714 0.0514 0.026 Uiso 1 1 calc R . . C16 C 0.59913(15) 0.74077(13) 0.26762(11) 0.0202(3) Uani 1 1 d . . . C17 C 0.52355(17) 0.70786(14) 0.19180(12) 0.0254(3) Uani 1 1 d . . . H17 H 0.5743 0.7158 0.1254 0.030 Uiso 1 1 calc R . . C18 C 0.37457(18) 0.66369(16) 0.21355(13) 0.0307(3) Uani 1 1 d . . . H18 H 0.3232 0.6414 0.1620 0.037 Uiso 1 1 calc R . . C19 C 0.30036(17) 0.65201(16) 0.31043(14) 0.0318(3) Uani 1 1 d . . . H19 H 0.1978 0.6228 0.3246 0.038 Uiso 1 1 calc R . . C20 C 0.37569(17) 0.68301(15) 0.38681(13) 0.0298(3) Uani 1 1 d . . . H20 H 0.3250 0.6735 0.4537 0.036 Uiso 1 1 calc R . . C21 C 0.52472(16) 0.72789(14) 0.36573(12) 0.0245(3) Uani 1 1 d . . . H21 H 0.5758 0.7497 0.4177 0.029 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 0.0181(6) 0.0216(6) 0.0163(6) -0.0087(5) 0.0018(5) -0.0005(5) C2 0.0192(6) 0.0251(7) 0.0200(6) -0.0110(5) -0.0002(5) 0.0003(5) C3 0.0266(7) 0.0314(8) 0.0287(7) -0.0182(6) -0.0037(6) -0.0013(6) B3 0.0191(7) 0.0252(8) 0.0185(7) -0.0099(6) 0.0042(5) -0.0014(5) B4 0.0233(7) 0.0251(8) 0.0167(6) -0.0107(6) 0.0012(5) -0.0011(6) B5 0.0214(7) 0.0227(7) 0.0194(7) -0.0102(6) 0.0013(5) -0.0026(5) B6 0.0222(7) 0.0228(7) 0.0174(7) -0.0083(6) 0.0010(5) 0.0004(6) B7 0.0199(7) 0.0273(8) 0.0249(8) -0.0126(6) 0.0032(6) 0.0010(6) B8 0.0251(7) 0.0252(8) 0.0195(7) -0.0111(6) 0.0038(6) 0.0007(6) B9 0.0273(8) 0.0236(8) 0.0209(7) -0.0119(6) 0.0020(6) -0.0014(6) B10 0.0255(8) 0.0220(7) 0.0200(7) -0.0095(6) 0.0026(6) -0.0001(6) B11 0.0240(7) 0.0241(8) 0.0222(7) -0.0096(6) -0.0007(6) 0.0036(6) B12 0.0245(8) 0.0250(8) 0.0222(7) -0.0108(6) 0.0024(6) 0.0016(6) P1 0.01739(17) 0.02172(18) 0.01650(16) -0.00966(13) 0.00219(12) -0.00095(12) N1 0.0200(5) 0.0223(6) 0.0183(5) -0.0100(4) 0.0020(4) 0.0003(4) N2 0.0225(6) 0.0241(6) 0.0210(5) -0.0100(5) 0.0037(4) 0.0010(4) N3 0.0237(6) 0.0215(6) 0.0215(6) -0.0089(5) 0.0049(4) 0.0012(4) C4 0.0163(6) 0.0257(7) 0.0189(6) -0.0120(5) 0.0026(5) -0.0007(5) C5 0.0239(7) 0.0259(7) 0.0212(6) -0.0118(5) 0.0007(5) -0.0008(5) C6 0.0248(7) 0.0312(8) 0.0194(6) -0.0094(6) -0.0004(5) 0.0022(5) C7 0.0202(7) 0.0407(9) 0.0224(7) -0.0171(6) -0.0006(5) 0.0011(6) C8 0.0205(7) 0.0356(8) 0.0280(7) -0.0195(6) 0.0014(5) -0.0047(6) C9 0.0205(6) 0.0265(7) 0.0226(6) -0.0119(5) 0.0022(5) -0.0029(5) C10 0.0181(6) 0.0253(7) 0.0171(6) -0.0110(5) -0.0005(5) 0.0009(5) C11 0.0222(6) 0.0244(7) 0.0197(6) -0.0094(5) 0.0019(5) -0.0017(5) C12 0.0262(7) 0.0228(7) 0.0250(7) -0.0127(6) -0.0005(5) -0.0006(5) C13 0.0212(6) 0.0301(7) 0.0244(7) -0.0172(6) -0.0013(5) 0.0024(5) C14 0.0197(6) 0.0292(7) 0.0217(6) -0.0123(6) 0.0033(5) -0.0005(5) C15 0.0202(6) 0.0239(7) 0.0224(6) -0.0107(5) 0.0016(5) -0.0010(5) C16 0.0187(6) 0.0222(6) 0.0205(6) -0.0098(5) 0.0010(5) -0.0005(5) C17 0.0242(7) 0.0326(8) 0.0217(6) -0.0135(6) -0.0007(5) -0.0016(6) C18 0.0248(7) 0.0365(9) 0.0336(8) -0.0169(7) -0.0054(6) -0.0030(6) C19 0.0190(7) 0.0344(8) 0.0417(9) -0.0155(7) 0.0032(6) -0.0057(6) C20 0.0243(7) 0.0347(8) 0.0328(8) -0.0166(7) 0.0089(6) -0.0050(6) C21 0.0222(7) 0.0300(7) 0.0251(7) -0.0155(6) 0.0042(5) -0.0031(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.4315(17) . ? C1 C2 1.6934(19) . ? C1 B5 1.703(2) . ? C1 B4 1.703(2) . ? C1 B3 1.7194(19) . ? C1 B6 1.736(2) . ? C2 C3 1.5184(19) . ? C2 B7 1.701(2) . ? C2 B11 1.704(2) . ? C2 B3 1.726(2) . ? C2 B6 1.728(2) . ? C3 H3D 0.9800 . ? C3 H3E 0.9800 . ? C3 H3F 0.9800 . ? B3 B8 1.767(2) . ? B3 B4 1.773(2) . ? B3 B7 1.773(2) . ? B3 H3B 1.1200 . ? B4 B9 1.779(2) . ? B4 B8 1.779(2) . ? B4 B5 1.784(2) . ? B4 H4B 1.1200 . ? B5 B10 1.778(2) . ? B5 B6 1.779(2) . ? B5 B9 1.781(2) . ? B5 H5B 1.1200 . ? B6 B10 1.767(2) . ? B6 B11 1.769(2) . ? B6 H6B 1.1200 . ? B7 B12 1.775(2) . ? B7 B11 1.776(2) . ? B7 B8 1.781(2) . ? B7 H7B 1.1200 . ? B8 B12 1.788(2) . ? B8 B9 1.788(2) . ? B8 H8B 1.1200 . ? B9 B12 1.779(2) . ? B9 B10 1.789(2) . ? B9 H9B 1.1200 . ? B10 B11 1.780(2) . ? B10 B12 1.790(2) . ? B10 H10B 1.1200 . ? B11 B12 1.780(2) . ? B11 H11B 1.1200 . ? B12 H12B 1.1200 . ? P1 N3 1.6658(12) . ? P1 C16 1.7984(14) . ? P1 C10 1.7990(13) . ? P1 C4 1.8043(14) . ? N1 N2 1.2848(16) . ? N2 N3 1.3217(16) . ? C4 C9 1.3923(19) . ? C4 C5 1.3987(19) . ? C5 C6 1.3914(19) . ? C5 H5 0.9500 . ? C6 C7 1.389(2) . ? C6 H6 0.9500 . ? C7 C8 1.384(2) . ? C7 H7 0.9500 . ? C8 C9 1.393(2) . ? C8 H8 0.9500 . ? C9 H9 0.9500 . ? C10 C11 1.399(2) . ? C10 C15 1.4008(18) . ? C11 C12 1.3898(19) . ? C11 H11 0.9500 . ? C12 C13 1.389(2) . ? C12 H12 0.9500 . ? C13 C14 1.386(2) . ? C13 H13 0.9500 . ? C14 C15 1.3912(19) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C17 1.3974(19) . ? C16 C21 1.3976(19) . ? C17 C18 1.386(2) . ? C17 H17 0.9500 . ? C18 C19 1.386(2) . ? C18 H18 0.9500 . ? C19 C20 1.390(2) . ? C19 H19 0.9500 . ? C20 C21 1.388(2) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? 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 N1 C1 C2 117.62(11) . . ? N1 C1 B5 124.50(11) . . ? C2 C1 B5 110.40(10) . . ? N1 C1 B4 118.62(11) . . ? C2 C1 B4 110.63(10) . . ? B5 C1 B4 63.18(9) . . ? N1 C1 B3 112.66(11) . . ? C2 C1 B3 60.74(8) . . ? B5 C1 B3 114.11(10) . . ? B4 C1 B3 62.42(9) . . ? N1 C1 B6 121.55(10) . . ? C2 C1 B6 60.52(8) . . ? B5 C1 B6 62.29(9) . . ? B4 C1 B6 114.09(10) . . ? B3 C1 B6 112.73(10) . . ? C3 C2 C1 117.02(11) . . ? C3 C2 B7 122.39(12) . . ? C1 C2 B7 110.07(10) . . ? C3 C2 B11 122.81(12) . . ? C1 C2 B11 110.22(10) . . ? B7 C2 B11 62.89(9) . . ? C3 C2 B3 116.55(12) . . ? C1 C2 B3 60.38(8) . . ? B7 C2 B3 62.33(9) . . ? B11 C2 B3 113.80(11) . . ? C3 C2 B6 117.17(11) . . ? C1 C2 B6 60.95(8) . . ? B7 C2 B6 113.66(11) . . ? B11 C2 B6 62.03(9) . . ? B3 C2 B6 112.80(10) . . ? C2 C3 H3D 109.5 . . ? C2 C3 H3E 109.5 . . ? H3D C3 H3E 109.5 . . ? C2 C3 H3F 109.5 . . ? H3D C3 H3F 109.5 . . ? H3E C3 H3F 109.5 . . ? C1 B3 C2 58.89(8) . . ? C1 B3 B8 105.35(11) . . ? C2 B3 B8 105.44(11) . . ? C1 B3 B4 58.33(8) . . ? C2 B3 B4 105.90(10) . . ? B8 B3 B4 60.34(9) . . ? C1 B3 B7 105.57(11) . . ? C2 B3 B7 58.15(8) . . ? B8 B3 B7 60.39(9) . . ? B4 B3 B7 108.43(11) . . ? C1 B3 H3B 123.8 . . ? C2 B3 H3B 123.7 . . ? B8 B3 H3B 122.6 . . ? B4 B3 H3B 121.9 . . ? B7 B3 H3B 122.0 . . ? C1 B4 B3 59.25(8) . . ? C1 B4 B9 105.02(11) . . ? B3 B4 B9 107.72(11) . . ? C1 B4 B8 105.53(11) . . ? B3 B4 B8 59.64(9) . . ? B9 B4 B8 60.35(9) . . ? C1 B4 B5 58.41(8) . . ? B3 B4 B5 107.67(10) . . ? B9 B4 B5 59.98(9) . . ? B8 B4 B5 108.25(11) . . ? C1 B4 H4B 124.3 . . ? B3 B4 H4B 121.7 . . ? B9 B4 H4B 122.3 . . ? B8 B4 H4B 122.0 . . ? B5 B4 H4B 121.7 . . ? C1 B5 B10 105.76(11) . . ? C1 B5 B6 59.77(8) . . ? B10 B5 B6 59.58(9) . . ? C1 B5 B9 104.94(10) . . ? B10 B5 B9 60.35(9) . . ? B6 B5 B9 107.80(11) . . ? C1 B5 B4 58.41(8) . . ? B10 B5 B4 108.32(11) . . ? B6 B5 B4 108.17(11) . . ? B9 B5 B4 59.87(9) . . ? C1 B5 H5B 124.1 . . ? B10 B5 H5B 122.0 . . ? B6 B5 H5B 121.4 . . ? B9 B5 H5B 122.4 . . ? B4 B5 H5B 121.6 . . ? C2 B6 C1 58.53(8) . . ? C2 B6 B10 105.30(10) . . ? C1 B6 B10 104.82(10) . . ? C2 B6 B11 58.30(9) . . ? C1 B6 B11 105.34(10) . . ? B10 B6 B11 60.48(9) . . ? C2 B6 B5 105.33(10) . . ? C1 B6 B5 57.94(8) . . ? B10 B6 B5 60.19(9) . . ? B11 B6 B5 108.33(11) . . ? C2 B6 H6B 123.9 . . ? C1 B6 H6B 124.3 . . ? B10 B6 H6B 122.7 . . ? B11 B6 H6B 121.9 . . ? B5 B6 H6B 122.2 . . ? C2 B7 B3 59.51(8) . . ? C2 B7 B12 105.46(11) . . ? B3 B7 B12 107.85(11) . . ? C2 B7 B11 58.63(9) . . ? B3 B7 B11 108.06(11) . . ? B12 B7 B11 60.19(9) . . ? C2 B7 B8 105.89(11) . . ? B3 B7 B8 59.61(9) . . ? B12 B7 B8 60.37(9) . . ? B11 B7 B8 108.55(11) . . ? C2 B7 H7B 123.9 . . ? B3 B7 H7B 121.6 . . ? B12 B7 H7B 122.2 . . ? B11 B7 H7B 121.4 . . ? B8 B7 H7B 121.9 . . ? B3 B8 B4 60.02(9) . . ? B3 B8 B7 59.99(9) . . ? B4 B8 B7 107.86(10) . . ? B3 B8 B12 107.58(11) . . ? B4 B8 B12 107.60(11) . . ? B7 B8 B12 59.65(9) . . ? B3 B8 B9 107.59(11) . . ? B4 B8 B9 59.81(9) . . ? B7 B8 B9 107.35(11) . . ? B12 B8 B9 59.67(9) . . ? B3 B8 H8B 121.8 . . ? B4 B8 H8B 121.8 . . ? B7 B8 H8B 121.9 . . ? B12 B8 H8B 122.1 . . ? B9 B8 H8B 122.1 . . ? B4 B9 B12 107.99(11) . . ? B4 B9 B5 60.15(9) . . ? B12 B9 B5 107.91(11) . . ? B4 B9 B8 59.83(9) . . ? B12 B9 B8 60.14(9) . . ? B5 B9 B8 107.98(11) . . ? B4 B9 B10 108.06(11) . . ? B12 B9 B10 60.23(9) . . ? B5 B9 B10 59.75(9) . . ? B8 B9 B10 108.32(11) . . ? B4 B9 H9B 121.7 . . ? B12 B9 H9B 121.6 . . ? B5 B9 H9B 121.8 . . ? B8 B9 H9B 121.6 . . ? B10 B9 H9B 121.6 . . ? B6 B10 B5 60.23(9) . . ? B6 B10 B11 59.81(9) . . ? B5 B10 B11 107.83(11) . . ? B6 B10 B9 107.96(11) . . ? B5 B10 B9 59.90(9) . . ? B11 B10 B9 107.54(11) . . ? B6 B10 B12 107.65(11) . . ? B5 B10 B12 107.54(11) . . ? B11 B10 B12 59.82(9) . . ? B9 B10 B12 59.62(9) . . ? B6 B10 H10B 121.7 . . ? B5 B10 H10B 121.8 . . ? B11 B10 H10B 122.0 . . ? B9 B10 H10B 121.9 . . ? B12 B10 H10B 122.1 . . ? C2 B11 B6 59.67(9) . . ? C2 B11 B7 58.48(9) . . ? B6 B11 B7 108.15(11) . . ? C2 B11 B12 105.10(11) . . ? B6 B11 B12 108.01(11) . . ? B7 B11 B12 59.87(9) . . ? C2 B11 B10 105.76(11) . . ? B6 B11 B10 59.71(9) . . ? B7 B11 B10 108.23(11) . . ? B12 B11 B10 60.36(9) . . ? C2 B11 H11B 124.1 . . ? B6 B11 H11B 121.3 . . ? B7 B11 H11B 121.6 . . ? B12 B11 H11B 122.3 . . ? B10 B11 H11B 122.0 . . ? B7 B12 B9 108.02(11) . . ? B7 B12 B11 59.95(9) . . ? B9 B12 B11 107.96(11) . . ? B7 B12 B8 59.98(9) . . ? B9 B12 B8 60.18(9) . . ? B11 B12 B8 108.05(11) . . ? B7 B12 B10 107.87(11) . . ? B9 B12 B10 60.15(9) . . ? B11 B12 B10 59.82(9) . . ? B8 B12 B10 108.29(11) . . ? B7 B12 H12B 121.8 . . ? B9 B12 H12B 121.6 . . ? B11 B12 H12B 121.8 . . ? B8 B12 H12B 121.5 . . ? B10 B12 H12B 121.7 . . ? N3 P1 C16 117.07(6) . . ? N3 P1 C10 101.33(6) . . ? C16 P1 C10 107.08(6) . . ? N3 P1 C4 113.80(6) . . ? C16 P1 C4 108.85(6) . . ? C10 P1 C4 107.87(6) . . ? N2 N1 C1 111.43(11) . . ? N1 N2 N3 116.21(12) . . ? N2 N3 P1 118.51(9) . . ? C9 C4 C5 120.00(13) . . ? C9 C4 P1 119.48(11) . . ? C5 C4 P1 120.47(10) . . ? C6 C5 C4 119.61(13) . . ? C6 C5 H5 120.2 . . ? C4 C5 H5 120.2 . . ? C7 C6 C5 120.17(14) . . ? C7 C6 H6 119.9 . . ? C5 C6 H6 119.9 . . ? C8 C7 C6 120.24(13) . . ? C8 C7 H7 119.9 . . ? C6 C7 H7 119.9 . . ? C7 C8 C9 120.14(14) . . ? C7 C8 H8 119.9 . . ? C9 C8 H8 119.9 . . ? C4 C9 C8 119.84(14) . . ? C4 C9 H9 120.1 . . ? C8 C9 H9 120.1 . . ? C11 C10 C15 119.67(12) . . ? C11 C10 P1 120.75(10) . . ? C15 C10 P1 119.54(11) . . ? C12 C11 C10 119.94(13) . . ? C12 C11 H11 120.0 . . ? C10 C11 H11 120.0 . . ? C13 C12 C11 120.10(13) . . ? C13 C12 H12 119.9 . . ? C11 C12 H12 119.9 . . ? C14 C13 C12 120.24(13) . . ? C14 C13 H13 119.9 . . ? C12 C13 H13 119.9 . . ? C13 C14 C15 120.25(13) . . ? C13 C14 H14 119.9 . . ? C15 C14 H14 119.9 . . ? C14 C15 C10 119.77(13) . . ? C14 C15 H15 120.1 . . ? C10 C15 H15 120.1 . . ? C17 C16 C21 119.90(13) . . ? C17 C16 P1 117.98(10) . . ? C21 C16 P1 121.99(11) . . ? C18 C17 C16 119.95(13) . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C17 C18 C19 120.12(14) . . ? C17 C18 H18 119.9 . . ? C19 C18 H18 119.9 . . ? C18 C19 C20 120.17(14) . . ? C18 C19 H19 119.9 . . ? C20 C19 H19 119.9 . . ? C21 C20 C19 120.24(14) . . ? C21 C20 H20 119.9 . . ? C19 C20 H20 119.9 . . ? C20 C21 C16 119.61(14) . . ? C20 C21 H21 120.2 . . ? C16 C21 H21 120.2 . . ? 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 N1 C1 C2 C3 -4.85(17) . . . . ? B5 C1 C2 C3 146.37(12) . . . . ? B4 C1 C2 C3 -145.61(12) . . . . ? B3 C1 C2 C3 -106.70(13) . . . . ? B6 C1 C2 C3 107.64(13) . . . . ? N1 C1 C2 B7 140.91(12) . . . . ? B5 C1 C2 B7 -67.87(13) . . . . ? B4 C1 C2 B7 0.14(14) . . . . ? B3 C1 C2 B7 39.06(11) . . . . ? B6 C1 C2 B7 -106.60(12) . . . . ? N1 C1 C2 B11 -151.58(11) . . . . ? B5 C1 C2 B11 -0.35(14) . . . . ? B4 C1 C2 B11 67.66(13) . . . . ? B3 C1 C2 B11 106.58(12) . . . . ? B6 C1 C2 B11 -39.08(10) . . . . ? N1 C1 C2 B3 101.85(12) . . . . ? B5 C1 C2 B3 -106.93(11) . . . . ? B4 C1 C2 B3 -38.92(10) . . . . ? B6 C1 C2 B3 -145.66(11) . . . . ? N1 C1 C2 B6 -112.49(12) . . . . ? B5 C1 C2 B6 38.73(10) . . . . ? B4 C1 C2 B6 106.74(11) . . . . ? B3 C1 C2 B6 145.66(11) . . . . ? N1 C1 B3 C2 -109.99(12) . . . . ? B5 C1 B3 C2 100.77(12) . . . . ? B4 C1 B3 C2 138.45(11) . . . . ? B6 C1 B3 C2 32.17(10) . . . . ? N1 C1 B3 B8 150.99(11) . . . . ? C2 C1 B3 B8 -99.02(11) . . . . ? B5 C1 B3 B8 1.75(15) . . . . ? B4 C1 B3 B8 39.43(10) . . . . ? B6 C1 B3 B8 -66.85(13) . . . . ? N1 C1 B3 B4 111.56(12) . . . . ? C2 C1 B3 B4 -138.45(11) . . . . ? B5 C1 B3 B4 -37.68(11) . . . . ? B6 C1 B3 B4 -106.28(12) . . . . ? N1 C1 B3 B7 -146.10(11) . . . . ? C2 C1 B3 B7 -36.11(10) . . . . ? B5 C1 B3 B7 64.67(14) . . . . ? B4 C1 B3 B7 102.34(12) . . . . ? B6 C1 B3 B7 -3.94(14) . . . . ? C3 C2 B3 C1 107.46(13) . . . . ? B7 C2 B3 C1 -138.07(11) . . . . ? B11 C2 B3 C1 -100.59(12) . . . . ? B6 C2 B3 C1 -32.34(10) . . . . ? C3 C2 B3 B8 -153.67(12) . . . . ? C1 C2 B3 B8 98.87(11) . . . . ? B7 C2 B3 B8 -39.20(10) . . . . ? B11 C2 B3 B8 -1.72(15) . . . . ? B6 C2 B3 B8 66.53(13) . . . . ? C3 C2 B3 B4 143.40(12) . . . . ? C1 C2 B3 B4 35.94(10) . . . . ? B7 C2 B3 B4 -102.13(12) . . . . ? B11 C2 B3 B4 -64.65(14) . . . . ? B6 C2 B3 B4 3.60(14) . . . . ? C3 C2 B3 B7 -114.47(13) . . . . ? C1 C2 B3 B7 138.07(11) . . . . ? B11 C2 B3 B7 37.48(11) . . . . ? B6 C2 B3 B7 105.73(12) . . . . ? N1 C1 B4 B3 -102.14(13) . . . . ? C2 C1 B4 B3 38.19(10) . . . . ? B5 C1 B4 B3 141.31(11) . . . . ? B6 C1 B4 B3 104.13(12) . . . . ? N1 C1 B4 B9 155.92(11) . . . . ? C2 C1 B4 B9 -63.75(13) . . . . ? B5 C1 B4 B9 39.36(10) . . . . ? B3 C1 B4 B9 -101.94(12) . . . . ? B6 C1 B4 B9 2.18(14) . . . . ? N1 C1 B4 B8 -141.28(12) . . . . ? C2 C1 B4 B8 -0.95(14) . . . . ? B5 C1 B4 B8 102.17(12) . . . . ? B3 C1 B4 B8 -39.14(10) . . . . ? B6 C1 B4 B8 64.99(13) . . . . ? N1 C1 B4 B5 116.56(13) . . . . ? C2 C1 B4 B5 -103.11(11) . . . . ? B3 C1 B4 B5 -141.31(11) . . . . ? B6 C1 B4 B5 -37.18(11) . . . . ? C2 B3 B4 C1 -36.19(9) . . . . ? B8 B3 B4 C1 -135.19(11) . . . . ? B7 B3 B4 C1 -97.29(11) . . . . ? C1 B3 B4 B9 97.27(11) . . . . ? C2 B3 B4 B9 61.08(13) . . . . ? B8 B3 B4 B9 -37.91(10) . . . . ? B7 B3 B4 B9 -0.01(14) . . . . ? C1 B3 B4 B8 135.19(11) . . . . ? C2 B3 B4 B8 99.00(11) . . . . ? B7 B3 B4 B8 37.90(10) . . . . ? C1 B3 B4 B5 33.98(10) . . . . ? C2 B3 B4 B5 -2.21(14) . . . . ? B8 B3 B4 B5 -101.21(12) . . . . ? B7 B3 B4 B5 -63.31(13) . . . . ? N1 C1 B5 B10 150.20(12) . . . . ? C2 C1 B5 B10 1.38(13) . . . . ? B4 C1 B5 B10 -102.12(11) . . . . ? B3 C1 B5 B10 -64.74(13) . . . . ? B6 C1 B5 B10 39.34(10) . . . . ? N1 C1 B5 B6 110.87(13) . . . . ? C2 C1 B5 B6 -37.96(10) . . . . ? B4 C1 B5 B6 -141.45(11) . . . . ? B3 C1 B5 B6 -104.08(12) . . . . ? N1 C1 B5 B9 -146.97(12) . . . . ? C2 C1 B5 B9 64.20(12) . . . . ? B4 C1 B5 B9 -39.29(10) . . . . ? B3 C1 B5 B9 -1.91(14) . . . . ? B6 C1 B5 B9 102.16(11) . . . . ? N1 C1 B5 B4 -107.68(14) . . . . ? C2 C1 B5 B4 103.49(11) . . . . ? B3 C1 B5 B4 37.38(11) . . . . ? B6 C1 B5 B4 141.45(11) . . . . ? B3 B4 B5 C1 -34.32(10) . . . . ? B9 B4 B5 C1 -134.97(11) . . . . ? B8 B4 B5 C1 -97.36(11) . . . . ? C1 B4 B5 B10 97.60(11) . . . . ? B3 B4 B5 B10 63.27(13) . . . . ? B9 B4 B5 B10 -37.37(11) . . . . ? B8 B4 B5 B10 0.24(14) . . . . ? C1 B4 B5 B6 34.52(10) . . . . ? B3 B4 B5 B6 0.19(14) . . . . ? B9 B4 B5 B6 -100.45(12) . . . . ? B8 B4 B5 B6 -62.84(13) . . . . ? C1 B4 B5 B9 134.97(11) . . . . ? B3 B4 B5 B9 100.65(12) . . . . ? B8 B4 B5 B9 37.61(11) . . . . ? C3 C2 B6 C1 -107.40(13) . . . . ? B7 C2 B6 C1 100.68(12) . . . . ? B11 C2 B6 C1 137.95(11) . . . . ? B3 C2 B6 C1 32.14(10) . . . . ? C3 C2 B6 B10 154.35(12) . . . . ? C1 C2 B6 B10 -98.25(11) . . . . ? B7 C2 B6 B10 2.43(15) . . . . ? B11 C2 B6 B10 39.70(10) . . . . ? B3 C2 B6 B10 -66.11(13) . . . . ? C3 C2 B6 B11 114.65(14) . . . . ? C1 C2 B6 B11 -137.95(11) . . . . ? B7 C2 B6 B11 -37.27(11) . . . . ? B3 C2 B6 B11 -105.81(12) . . . . ? C3 C2 B6 B5 -143.00(12) . . . . ? C1 C2 B6 B5 -35.60(9) . . . . ? B7 C2 B6 B5 65.08(14) . . . . ? B11 C2 B6 B5 102.35(11) . . . . ? B3 C2 B6 B5 -3.46(14) . . . . ? N1 C1 B6 C2 106.13(13) . . . . ? B5 C1 B6 C2 -138.52(11) . . . . ? B4 C1 B6 C2 -100.99(11) . . . . ? B3 C1 B6 C2 -32.25(10) . . . . ? N1 C1 B6 B10 -154.77(12) . . . . ? C2 C1 B6 B10 99.10(11) . . . . ? B5 C1 B6 B10 -39.42(10) . . . . ? B4 C1 B6 B10 -1.89(14) . . . . ? B3 C1 B6 B10 66.85(13) . . . . ? N1 C1 B6 B11 142.35(12) . . . . ? C2 C1 B6 B11 36.23(10) . . . . ? B5 C1 B6 B11 -102.29(11) . . . . ? B4 C1 B6 B11 -64.77(13) . . . . ? B3 C1 B6 B11 3.98(14) . . . . ? N1 C1 B6 B5 -115.35(13) . . . . ? C2 C1 B6 B5 138.52(11) . . . . ? B4 C1 B6 B5 37.53(11) . . . . ? B3 C1 B6 B5 106.27(12) . . . . ? C1 B5 B6 C2 35.86(9) . . . . ? B10 B5 B6 C2 -99.11(11) . . . . ? B9 B5 B6 C2 -61.39(13) . . . . ? B4 B5 B6 C2 1.90(14) . . . . ? B10 B5 B6 C1 -134.97(11) . . . . ? B9 B5 B6 C1 -97.25(11) . . . . ? B4 B5 B6 C1 -33.96(10) . . . . ? C1 B5 B6 B10 134.97(11) . . . . ? B9 B5 B6 B10 37.72(10) . . . . ? B4 B5 B6 B10 101.00(12) . . . . ? C1 B5 B6 B11 96.97(11) . . . . ? B10 B5 B6 B11 -38.00(10) . . . . ? B9 B5 B6 B11 -0.28(14) . . . . ? B4 B5 B6 B11 63.00(14) . . . . ? C3 C2 B7 B3 105.37(14) . . . . ? C1 C2 B7 B3 -38.20(10) . . . . ? B11 C2 B7 B3 -141.28(12) . . . . ? B6 C2 B7 B3 -104.36(12) . . . . ? C3 C2 B7 B12 -152.73(13) . . . . ? C1 C2 B7 B12 63.69(13) . . . . ? B11 C2 B7 B12 -39.39(11) . . . . ? B3 C2 B7 B12 101.90(12) . . . . ? B6 C2 B7 B12 -2.46(15) . . . . ? C3 C2 B7 B11 -113.34(15) . . . . ? C1 C2 B7 B11 103.08(12) . . . . ? B3 C2 B7 B11 141.28(12) . . . . ? B6 C2 B7 B11 36.93(11) . . . . ? C3 C2 B7 B8 144.31(13) . . . . ? C1 C2 B7 B8 0.73(14) . . . . ? B11 C2 B7 B8 -102.35(12) . . . . ? B3 C2 B7 B8 38.94(10) . . . . ? B6 C2 B7 B8 -65.42(14) . . . . ? C1 B3 B7 C2 36.44(10) . . . . ? B8 B3 B7 C2 135.52(11) . . . . ? B4 B3 B7 C2 97.64(11) . . . . ? C1 B3 B7 B12 -61.35(13) . . . . ? C2 B3 B7 B12 -97.79(11) . . . . ? B8 B3 B7 B12 37.73(10) . . . . ? B4 B3 B7 B12 -0.15(14) . . . . ? C1 B3 B7 B11 2.26(14) . . . . ? C2 B3 B7 B11 -34.17(10) . . . . ? B8 B3 B7 B11 101.34(12) . . . . ? B4 B3 B7 B11 63.47(13) . . . . ? C1 B3 B7 B8 -99.08(11) . . . . ? C2 B3 B7 B8 -135.52(11) . . . . ? B4 B3 B7 B8 -37.88(10) . . . . ? C1 B3 B8 B4 -38.47(10) . . . . ? C2 B3 B8 B4 -99.78(11) . . . . ? B7 B3 B8 B4 -137.91(11) . . . . ? C1 B3 B8 B7 99.45(11) . . . . ? C2 B3 B8 B7 38.14(10) . . . . ? B4 B3 B8 B7 137.91(11) . . . . ? C1 B3 B8 B12 62.10(13) . . . . ? C2 B3 B8 B12 0.79(14) . . . . ? B4 B3 B8 B12 100.56(12) . . . . ? B7 B3 B8 B12 -37.35(11) . . . . ? C1 B3 B8 B9 -0.82(14) . . . . ? C2 B3 B8 B9 -62.13(13) . . . . ? B4 B3 B8 B9 37.64(11) . . . . ? B7 B3 B8 B9 -100.27(12) . . . . ? C1 B4 B8 B3 38.95(10) . . . . ? B9 B4 B8 B3 137.66(11) . . . . ? B5 B4 B8 B3 100.21(11) . . . . ? C1 B4 B8 B7 1.37(14) . . . . ? B3 B4 B8 B7 -37.58(10) . . . . ? B9 B4 B8 B7 100.08(12) . . . . ? B5 B4 B8 B7 62.63(14) . . . . ? C1 B4 B8 B12 -61.58(13) . . . . ? B3 B4 B8 B12 -100.54(12) . . . . ? B9 B4 B8 B12 37.12(10) . . . . ? B5 B4 B8 B12 -0.33(14) . . . . ? C1 B4 B8 B9 -98.71(11) . . . . ? B3 B4 B8 B9 -137.66(11) . . . . ? B5 B4 B8 B9 -37.45(10) . . . . ? C2 B7 B8 B3 -38.89(10) . . . . ? B12 B7 B8 B3 -137.92(11) . . . . ? B11 B7 B8 B3 -100.50(12) . . . . ? C2 B7 B8 B4 -1.30(15) . . . . ? B3 B7 B8 B4 37.59(10) . . . . ? B12 B7 B8 B4 -100.34(12) . . . . ? B11 B7 B8 B4 -62.91(14) . . . . ? C2 B7 B8 B12 99.04(12) . . . . ? B3 B7 B8 B12 137.92(11) . . . . ? B11 B7 B8 B12 37.42(10) . . . . ? C2 B7 B8 B9 61.78(14) . . . . ? B3 B7 B8 B9 100.67(12) . . . . ? B12 B7 B8 B9 -37.26(10) . . . . ? B11 B7 B8 B9 0.17(14) . . . . ? C1 B4 B9 B12 62.13(13) . . . . ? B3 B4 B9 B12 0.17(14) . . . . ? B8 B4 B9 B12 -37.43(10) . . . . ? B5 B4 B9 B12 100.74(12) . . . . ? C1 B4 B9 B5 -38.61(10) . . . . ? B3 B4 B9 B5 -100.57(11) . . . . ? B8 B4 B9 B5 -138.17(11) . . . . ? C1 B4 B9 B8 99.56(11) . . . . ? B3 B4 B9 B8 37.60(10) . . . . ? B5 B4 B9 B8 138.17(11) . . . . ? C1 B4 B9 B10 -1.56(14) . . . . ? B3 B4 B9 B10 -63.53(13) . . . . ? B8 B4 B9 B10 -101.12(12) . . . . ? B5 B4 B9 B10 37.04(10) . . . . ? C1 B5 B9 B4 38.59(10) . . . . ? B10 B5 B9 B4 138.47(11) . . . . ? B6 B5 B9 B4 101.09(12) . . . . ? C1 B5 B9 B12 -62.29(13) . . . . ? B10 B5 B9 B12 37.58(11) . . . . ? B6 B5 B9 B12 0.21(15) . . . . ? B4 B5 B9 B12 -100.88(12) . . . . ? C1 B5 B9 B8 1.27(14) . . . . ? B10 B5 B9 B8 101.15(12) . . . . ? B6 B5 B9 B8 63.77(14) . . . . ? B4 B5 B9 B8 -37.32(10) . . . . ? C1 B5 B9 B10 -99.88(11) . . . . ? B6 B5 B9 B10 -37.38(10) . . . . ? B4 B5 B9 B10 -138.47(11) . . . . ? B3 B8 B9 B4 -37.73(10) . . . . ? B7 B8 B9 B4 -100.95(11) . . . . ? B12 B8 B9 B4 -138.20(11) . . . . ? B3 B8 B9 B12 100.47(12) . . . . ? B4 B8 B9 B12 138.20(11) . . . . ? B7 B8 B9 B12 37.25(10) . . . . ? B3 B8 B9 B5 -0.28(15) . . . . ? B4 B8 B9 B5 37.46(10) . . . . ? B7 B8 B9 B5 -63.50(14) . . . . ? B12 B8 B9 B5 -100.74(12) . . . . ? B3 B8 B9 B10 62.95(14) . . . . ? B4 B8 B9 B10 100.68(12) . . . . ? B7 B8 B9 B10 -0.27(14) . . . . ? B12 B8 B9 B10 -37.52(10) . . . . ? C2 B6 B10 B5 99.16(11) . . . . ? C1 B6 B10 B5 38.33(10) . . . . ? B11 B6 B10 B5 137.81(11) . . . . ? C2 B6 B10 B11 -38.65(10) . . . . ? C1 B6 B10 B11 -99.47(11) . . . . ? B5 B6 B10 B11 -137.81(11) . . . . ? C2 B6 B10 B9 61.60(13) . . . . ? C1 B6 B10 B9 0.77(14) . . . . ? B11 B6 B10 B9 100.25(12) . . . . ? B5 B6 B10 B9 -37.56(10) . . . . ? C2 B6 B10 B12 -1.35(14) . . . . ? C1 B6 B10 B12 -62.17(13) . . . . ? B11 B6 B10 B12 37.30(11) . . . . ? B5 B6 B10 B12 -100.51(12) . . . . ? C1 B5 B10 B6 -39.43(10) . . . . ? B9 B5 B10 B6 -137.91(11) . . . . ? B4 B5 B10 B6 -100.75(11) . . . . ? C1 B5 B10 B11 -1.85(13) . . . . ? B6 B5 B10 B11 37.58(10) . . . . ? B9 B5 B10 B11 -100.34(12) . . . . ? B4 B5 B10 B11 -63.18(13) . . . . ? C1 B5 B10 B9 98.48(11) . . . . ? B6 B5 B10 B9 137.91(11) . . . . ? B4 B5 B10 B9 37.16(10) . . . . ? C1 B5 B10 B12 61.26(13) . . . . ? B6 B5 B10 B12 100.69(12) . . . . ? B9 B5 B10 B12 -37.22(10) . . . . ? B4 B5 B10 B12 -0.06(14) . . . . ? B4 B9 B10 B6 0.48(15) . . . . ? B12 B9 B10 B6 -100.33(12) . . . . ? B5 B9 B10 B6 37.71(10) . . . . ? B8 B9 B10 B6 -62.85(14) . . . . ? B4 B9 B10 B5 -37.22(10) . . . . ? B12 B9 B10 B5 -138.04(12) . . . . ? B8 B9 B10 B5 -100.56(12) . . . . ? B4 B9 B10 B11 63.61(14) . . . . ? B12 B9 B10 B11 -37.20(11) . . . . ? B5 B9 B10 B11 100.84(12) . . . . ? B8 B9 B10 B11 0.28(14) . . . . ? B4 B9 B10 B12 100.82(12) . . . . ? B5 B9 B10 B12 138.04(12) . . . . ? B8 B9 B10 B12 37.48(11) . . . . ? C3 C2 B11 B6 -105.83(14) . . . . ? C1 C2 B11 B6 38.61(10) . . . . ? B7 C2 B11 B6 141.46(11) . . . . ? B3 C2 B11 B6 104.20(12) . . . . ? C3 C2 B11 B7 112.71(14) . . . . ? C1 C2 B11 B7 -102.85(11) . . . . ? B3 C2 B11 B7 -37.26(11) . . . . ? B6 C2 B11 B7 -141.46(11) . . . . ? C3 C2 B11 B12 151.87(13) . . . . ? C1 C2 B11 B12 -63.69(13) . . . . ? B7 C2 B11 B12 39.16(10) . . . . ? B3 C2 B11 B12 1.90(15) . . . . ? B6 C2 B11 B12 -102.30(12) . . . . ? C3 C2 B11 B10 -145.27(12) . . . . ? C1 C2 B11 B10 -0.83(14) . . . . ? B7 C2 B11 B10 102.02(12) . . . . ? B3 C2 B11 B10 64.76(13) . . . . ? B6 C2 B11 B10 -39.44(10) . . . . ? C1 B6 B11 C2 -36.33(9) . . . . ? B10 B6 B11 C2 -134.93(11) . . . . ? B5 B6 B11 C2 -97.06(11) . . . . ? C2 B6 B11 B7 33.98(10) . . . . ? C1 B6 B11 B7 -2.35(14) . . . . ? B10 B6 B11 B7 -100.95(12) . . . . ? B5 B6 B11 B7 -63.08(14) . . . . ? C2 B6 B11 B12 97.30(12) . . . . ? C1 B6 B11 B12 60.97(13) . . . . ? B10 B6 B11 B12 -37.63(11) . . . . ? B5 B6 B11 B12 0.24(15) . . . . ? C2 B6 B11 B10 134.93(11) . . . . ? C1 B6 B11 B10 98.60(11) . . . . ? B5 B6 B11 B10 37.87(10) . . . . ? B3 B7 B11 C2 34.54(10) . . . . ? B12 B7 B11 C2 135.18(11) . . . . ? B8 B7 B11 C2 97.68(12) . . . . ? C2 B7 B11 B6 -34.47(10) . . . . ? B3 B7 B11 B6 0.07(15) . . . . ? B12 B7 B11 B6 100.71(12) . . . . ? B8 B7 B11 B6 63.21(14) . . . . ? C2 B7 B11 B12 -135.18(12) . . . . ? B3 B7 B11 B12 -100.64(12) . . . . ? B8 B7 B11 B12 -37.50(11) . . . . ? C2 B7 B11 B10 -97.67(12) . . . . ? B3 B7 B11 B10 -63.14(14) . . . . ? B12 B7 B11 B10 37.51(11) . . . . ? B8 B7 B11 B10 0.00(15) . . . . ? B6 B10 B11 C2 39.42(10) . . . . ? B5 B10 B11 C2 1.65(14) . . . . ? B9 B10 B11 C2 -61.55(13) . . . . ? B12 B10 B11 C2 -98.67(12) . . . . ? B5 B10 B11 B6 -37.77(10) . . . . ? B9 B10 B11 B6 -100.97(12) . . . . ? B12 B10 B11 B6 -138.08(12) . . . . ? B6 B10 B11 B7 100.80(12) . . . . ? B5 B10 B11 B7 63.03(13) . . . . ? B9 B10 B11 B7 -0.17(14) . . . . ? B12 B10 B11 B7 -37.29(11) . . . . ? B6 B10 B11 B12 138.08(12) . . . . ? B5 B10 B11 B12 100.32(12) . . . . ? B9 B10 B11 B12 37.11(10) . . . . ? C2 B7 B12 B9 -62.11(13) . . . . ? B3 B7 B12 B9 0.25(14) . . . . ? B11 B7 B12 B9 -100.75(12) . . . . ? B8 B7 B12 B9 37.64(10) . . . . ? C2 B7 B12 B11 38.64(10) . . . . ? B3 B7 B12 B11 101.00(12) . . . . ? B8 B7 B12 B11 138.40(11) . . . . ? C2 B7 B12 B8 -99.75(11) . . . . ? B3 B7 B12 B8 -37.39(10) . . . . ? B11 B7 B12 B8 -138.40(11) . . . . ? C2 B7 B12 B10 1.47(15) . . . . ? B3 B7 B12 B10 63.82(14) . . . . ? B11 B7 B12 B10 -37.18(11) . . . . ? B8 B7 B12 B10 101.22(12) . . . . ? B4 B9 B12 B7 -0.26(14) . . . . ? B5 B9 B12 B7 63.32(14) . . . . ? B8 B9 B12 B7 -37.55(10) . . . . ? B10 B9 B12 B7 100.69(12) . . . . ? B4 B9 B12 B11 -63.64(14) . . . . ? B5 B9 B12 B11 -0.06(15) . . . . ? B8 B9 B12 B11 -100.93(12) . . . . ? B10 B9 B12 B11 37.31(11) . . . . ? B4 B9 B12 B8 37.29(10) . . . . ? B5 B9 B12 B8 100.87(12) . . . . ? B10 B9 B12 B8 138.24(11) . . . . ? B4 B9 B12 B10 -100.94(11) . . . . ? B5 B9 B12 B10 -37.37(10) . . . . ? B8 B9 B12 B10 -138.24(11) . . . . ? C2 B11 B12 B7 -38.49(10) . . . . ? B6 B11 B12 B7 -100.95(12) . . . . ? B10 B11 B12 B7 -138.29(12) . . . . ? C2 B11 B12 B9 62.35(14) . . . . ? B6 B11 B12 B9 -0.11(15) . . . . ? B7 B11 B12 B9 100.84(12) . . . . ? B10 B11 B12 B9 -37.46(11) . . . . ? C2 B11 B12 B8 -1.29(14) . . . . ? B6 B11 B12 B8 -63.75(14) . . . . ? B7 B11 B12 B8 37.20(11) . . . . ? B10 B11 B12 B8 -101.09(12) . . . . ? C2 B11 B12 B10 99.80(12) . . . . ? B6 B11 B12 B10 37.34(11) . . . . ? B7 B11 B12 B10 138.29(12) . . . . ? B3 B8 B12 B7 37.50(10) . . . . ? B4 B8 B12 B7 100.79(11) . . . . ? B9 B8 B12 B7 137.98(11) . . . . ? B3 B8 B12 B9 -100.48(12) . . . . ? B4 B8 B12 B9 -37.19(10) . . . . ? B7 B8 B12 B9 -137.98(11) . . . . ? B3 B8 B12 B11 0.31(15) . . . . ? B4 B8 B12 B11 63.60(14) . . . . ? B7 B8 B12 B11 -37.19(11) . . . . ? B9 B8 B12 B11 100.79(12) . . . . ? B3 B8 B12 B10 -63.00(14) . . . . ? B4 B8 B12 B10 0.29(15) . . . . ? B7 B8 B12 B10 -100.50(12) . . . . ? B9 B8 B12 B10 37.48(10) . . . . ? B6 B10 B12 B7 -0.06(15) . . . . ? B5 B10 B12 B7 -63.58(14) . . . . ? B11 B10 B12 B7 37.23(11) . . . . ? B9 B10 B12 B7 -100.93(12) . . . . ? B6 B10 B12 B9 100.87(12) . . . . ? B5 B10 B12 B9 37.35(10) . . . . ? B11 B10 B12 B9 138.17(12) . . . . ? B6 B10 B12 B11 -37.30(11) . . . . ? B5 B10 B12 B11 -100.82(12) . . . . ? B9 B10 B12 B11 -138.17(12) . . . . ? B6 B10 B12 B8 63.38(14) . . . . ? B5 B10 B12 B8 -0.14(15) . . . . ? B11 B10 B12 B8 100.68(12) . . . . ? B9 B10 B12 B8 -37.49(11) . . . . ? C2 C1 N1 N2 88.57(14) . . . . ? B5 C1 N1 N2 -58.23(16) . . . . ? B4 C1 N1 N2 -133.83(12) . . . . ? B3 C1 N1 N2 156.27(11) . . . . ? B6 C1 N1 N2 17.87(17) . . . . ? C1 N1 N2 N3 -178.47(11) . . . . ? N1 N2 N3 P1 3.02(17) . . . . ? C16 P1 N3 N2 55.25(13) . . . . ? C10 P1 N3 N2 171.28(11) . . . . ? C4 P1 N3 N2 -73.22(12) . . . . ? N3 P1 C4 C9 -1.57(13) . . . . ? C16 P1 C4 C9 -134.12(11) . . . . ? C10 P1 C4 C9 110.02(11) . . . . ? N3 P1 C4 C5 -178.87(10) . . . . ? C16 P1 C4 C5 48.58(12) . . . . ? C10 P1 C4 C5 -67.29(12) . . . . ? C9 C4 C5 C6 0.2(2) . . . . ? P1 C4 C5 C6 177.53(10) . . . . ? C4 C5 C6 C7 -0.1(2) . . . . ? C5 C6 C7 C8 0.1(2) . . . . ? C6 C7 C8 C9 -0.1(2) . . . . ? C5 C4 C9 C8 -0.2(2) . . . . ? P1 C4 C9 C8 -177.57(10) . . . . ? C7 C8 C9 C4 0.2(2) . . . . ? N3 P1 C10 C11 -161.40(11) . . . . ? C16 P1 C10 C11 -38.23(13) . . . . ? C4 P1 C10 C11 78.79(12) . . . . ? N3 P1 C10 C15 20.78(12) . . . . ? C16 P1 C10 C15 143.95(11) . . . . ? C4 P1 C10 C15 -99.03(12) . . . . ? C15 C10 C11 C12 0.8(2) . . . . ? P1 C10 C11 C12 -177.02(11) . . . . ? C10 C11 C12 C13 -0.5(2) . . . . ? C11 C12 C13 C14 -0.7(2) . . . . ? C12 C13 C14 C15 1.6(2) . . . . ? C13 C14 C15 C10 -1.4(2) . . . . ? C11 C10 C15 C14 0.2(2) . . . . ? P1 C10 C15 C14 177.99(10) . . . . ? N3 P1 C16 C17 70.41(13) . . . . ? C10 P1 C16 C17 -42.42(13) . . . . ? C4 P1 C16 C17 -158.79(11) . . . . ? N3 P1 C16 C21 -105.47(13) . . . . ? C10 P1 C16 C21 141.70(12) . . . . ? C4 P1 C16 C21 25.33(14) . . . . ? C21 C16 C17 C18 0.6(2) . . . . ? P1 C16 C17 C18 -175.36(12) . . . . ? C16 C17 C18 C19 0.0(2) . . . . ? C17 C18 C19 C20 -0.8(3) . . . . ? C18 C19 C20 C21 1.1(3) . . . . ? C19 C20 C21 C16 -0.5(2) . . . . ? C17 C16 C21 C20 -0.3(2) . . . . ? P1 C16 C21 C20 175.47(12) . . . . ? _diffrn_measured_fraction_theta_max 0.960 _diffrn_reflns_theta_full 26.50 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 0.458 _refine_diff_density_min -0.517 _refine_diff_density_rms 0.051 #===END data_compound_2b _database_code_depnum_ccdc_archive 'CCDC 770279' #TrackingRef '- CIF_Combined.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H30 B10 N3 P' _chemical_formula_sum 'C26 H30 B10 N3 P' _chemical_formula_weight 523.60 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.694(5) _cell_length_b 11.893(5) _cell_length_c 12.072(5) _cell_angle_alpha 66.726(5) _cell_angle_beta 89.472(5) _cell_angle_gamma 82.792(5) _cell_volume 1397.9(10) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6879 _cell_measurement_theta_min 3.68 _cell_measurement_theta_max 29.19 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.244 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 544 _exptl_absorpt_coefficient_mu 0.122 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9450 _exptl_absorpt_correction_T_max 0.9939 _exptl_absorpt_process_details 'Sadabs (Bruker)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 18803 _diffrn_reflns_av_R_equivalents 0.0261 _diffrn_reflns_av_sigmaI/netI 0.0333 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.68 _diffrn_reflns_theta_max 29.26 _reflns_number_total 7371 _reflns_number_gt 6141 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0588P)^2^+0.3658P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7371 _refine_ls_number_parameters 469 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0485 _refine_ls_R_factor_gt 0.0388 _refine_ls_wR_factor_ref 0.1087 _refine_ls_wR_factor_gt 0.1020 _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 0.024 _refine_ls_shift/su_mean 0.003 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 P1 P 0.29803(3) 1.17834(3) -0.00213(3) 0.01366(8) Uani 1 1 d . . . N1 N 0.33534(9) 0.93000(9) 0.29477(9) 0.0163(2) Uani 1 1 d . . . N2 N 0.28494(9) 1.00425(9) 0.19265(9) 0.0155(2) Uani 1 1 d . . . N3 N 0.36217(10) 1.08626(9) 0.13076(9) 0.0167(2) Uani 1 1 d . . . C1 C 0.24772(11) 0.84960(10) 0.36229(10) 0.0144(2) Uani 1 1 d . . . C2 C 0.31207(11) 0.74715(10) 0.49610(10) 0.0136(2) Uani 1 1 d . . . B3 B 0.20294(13) 0.87076(12) 0.49124(12) 0.0154(2) Uani 1 1 d . . . B4 B 0.09146(13) 0.89564(12) 0.37301(12) 0.0172(3) Uani 1 1 d . . . B5 B 0.13939(13) 0.78846(12) 0.30673(12) 0.0181(3) Uani 1 1 d . . . B6 B 0.28140(13) 0.69643(12) 0.38384(12) 0.0170(3) Uani 1 1 d . . . B7 B 0.20040(13) 0.71958(12) 0.60268(12) 0.0164(3) Uani 1 1 d . . . B8 B 0.05808(13) 0.81118(13) 0.52634(12) 0.0186(3) Uani 1 1 d . . . B9 B 0.01810(13) 0.76015(13) 0.41196(13) 0.0196(3) Uani 1 1 d . . . B10 B 0.13643(14) 0.63679(13) 0.41877(13) 0.0200(3) Uani 1 1 d . . . B11 B 0.24861(13) 0.61195(12) 0.53672(12) 0.0172(3) Uani 1 1 d . . . B12 B 0.08555(13) 0.65056(13) 0.55477(13) 0.0201(3) Uani 1 1 d . . . H12B H 0.0296 0.5823 0.6207 0.024 Uiso 1 1 calc R . . C3 C 0.44744(11) 0.74826(10) 0.52847(10) 0.0141(2) Uani 1 1 d . . . C4 C 0.47652(12) 0.81435(12) 0.59545(12) 0.0208(2) Uani 1 1 d . . . C5 C 0.60081(13) 0.81390(13) 0.62833(12) 0.0243(3) Uani 1 1 d . . . C6 C 0.69768(12) 0.74690(12) 0.59440(12) 0.0226(3) Uani 1 1 d . . . C7 C 0.66976(12) 0.67903(12) 0.52947(12) 0.0221(3) Uani 1 1 d . . . C8 C 0.54541(12) 0.67866(11) 0.49741(11) 0.0188(2) Uani 1 1 d . . . C9 C 0.41053(11) 1.28382(10) -0.06275(10) 0.0155(2) Uani 1 1 d . . . C10 C 0.53853(12) 1.23738(11) -0.03945(12) 0.0221(3) Uani 1 1 d . . . C11 C 0.62865(13) 1.31698(12) -0.08141(13) 0.0256(3) Uani 1 1 d . . . C12 C 0.59197(13) 1.44250(12) -0.14457(12) 0.0239(3) Uani 1 1 d . . . C13 C 0.46549(13) 1.48897(12) -0.16751(13) 0.0277(3) Uani 1 1 d . . . H13 H 0.4409 1.5751 -0.2106 0.033 Uiso 1 1 calc R . . C14 C 0.37413(12) 1.40999(11) -0.12764(12) 0.0224(3) Uani 1 1 d . . . C15 C 0.27266(11) 1.09994(10) -0.09845(10) 0.0154(2) Uani 1 1 d . . . C16 C 0.34990(12) 1.10448(11) -0.19329(11) 0.0184(2) Uani 1 1 d . . . C17 C 0.33033(13) 1.03461(12) -0.25911(12) 0.0229(3) Uani 1 1 d . . . H17 H 0.3827 1.0375 -0.3239 0.027 Uiso 1 1 calc R . . C18 C 0.23466(13) 0.96086(12) -0.23044(12) 0.0224(3) Uani 1 1 d . . . C19 C 0.15795(12) 0.95488(11) -0.13508(11) 0.0206(2) Uani 1 1 d . . . C20 C 0.17611(12) 1.02420(11) -0.06903(11) 0.0177(2) Uani 1 1 d . . . C21 C 0.14689(11) 1.26143(10) 0.00351(10) 0.0154(2) Uani 1 1 d . . . C22 C 0.11116(12) 1.26927(11) 0.11199(11) 0.0187(2) Uani 1 1 d . . . C23 C -0.00620(13) 1.33067(12) 0.11882(12) 0.0220(3) Uani 1 1 d . . . C24 C -0.08737(12) 1.38522(12) 0.01755(13) 0.0225(3) Uani 1 1 d . . . C25 C -0.05182(12) 1.37906(12) -0.09146(12) 0.0215(3) Uani 1 1 d . . . C26 C 0.06453(12) 1.31653(11) -0.09859(11) 0.0182(2) Uani 1 1 d . . . H4 H 0.4106(16) 0.8619(15) 0.6194(15) 0.029(4) Uiso 1 1 d . . . H5 H 0.6177(17) 0.8609(16) 0.6744(16) 0.037(5) Uiso 1 1 d . . . H6 H 0.7845(16) 0.7488(15) 0.6149(15) 0.030(4) Uiso 1 1 d . . . H7 H 0.7356(16) 0.6327(15) 0.5063(14) 0.027(4) Uiso 1 1 d . . . H8 H 0.5291(15) 0.6286(15) 0.4547(15) 0.028(4) Uiso 1 1 d . . . H10 H 0.5629(16) 1.1490(16) 0.0078(15) 0.033(4) Uiso 1 1 d . . . H11 H 0.7174(16) 1.2818(15) -0.0613(15) 0.029(4) Uiso 1 1 d . . . H12 H 0.6540(17) 1.4989(16) -0.1744(16) 0.034(4) Uiso 1 1 d . . . H14 H 0.2838(16) 1.4450(15) -0.1479(14) 0.025(4) Uiso 1 1 d . . . H16 H 0.4159(16) 1.1549(15) -0.2144(14) 0.026(4) Uiso 1 1 d . . . H18 H 0.2226(14) 0.9117(14) -0.2792(14) 0.024(4) Uiso 1 1 d . . . H19 H 0.0915(15) 0.9021(15) -0.1155(14) 0.026(4) Uiso 1 1 d . . . H20 H 0.1220(15) 1.0207(14) -0.0029(14) 0.024(4) Uiso 1 1 d . . . H22 H 0.1684(16) 1.2302(16) 0.1807(15) 0.031(4) Uiso 1 1 d . . . H23 H -0.0297(15) 1.3358(15) 0.1942(15) 0.029(4) Uiso 1 1 d . . . H24 H -0.1664(15) 1.4261(14) 0.0234(14) 0.024(4) Uiso 1 1 d . . . H25 H -0.1079(16) 1.4168(15) -0.1614(15) 0.029(4) Uiso 1 1 d . . . H26 H 0.0884(14) 1.3112(14) -0.1735(14) 0.020(4) Uiso 1 1 d . . . H3B H 0.2373(13) 0.9445(13) 0.5058(13) 0.016(3) Uiso 1 1 d . . . H4B H 0.0540(15) 0.9920(14) 0.3176(14) 0.025(4) Uiso 1 1 d . . . H5B H 0.1343(14) 0.8169(14) 0.2081(14) 0.021(4) Uiso 1 1 d . . . H6B H 0.3611(14) 0.6730(14) 0.3376(13) 0.020(4) Uiso 1 1 d . . . H7B H 0.2320(14) 0.7015(14) 0.6941(14) 0.022(4) Uiso 1 1 d . . . H8B H -0.0096(15) 0.8488(15) 0.5733(14) 0.028(4) Uiso 1 1 d . . . H9B H -0.0800(15) 0.7644(14) 0.3814(14) 0.026(4) Uiso 1 1 d . . . H10B H 0.1166(15) 0.5622(15) 0.3921(14) 0.027(4) Uiso 1 1 d . . . H11B H 0.3088(16) 0.5269(15) 0.5874(15) 0.031(4) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 P1 0.01260(15) 0.01556(14) 0.01294(14) -0.00533(11) 0.00095(10) -0.00341(10) N1 0.0150(5) 0.0179(5) 0.0150(4) -0.0045(4) 0.0011(4) -0.0050(4) N2 0.0174(5) 0.0154(4) 0.0144(4) -0.0061(4) 0.0016(4) -0.0040(4) N3 0.0160(5) 0.0190(5) 0.0137(4) -0.0043(4) 0.0006(4) -0.0052(4) C1 0.0137(5) 0.0158(5) 0.0142(5) -0.0063(4) 0.0005(4) -0.0031(4) C2 0.0138(5) 0.0140(5) 0.0135(5) -0.0059(4) 0.0010(4) -0.0022(4) B3 0.0153(6) 0.0152(6) 0.0158(6) -0.0062(5) 0.0019(5) -0.0020(4) B4 0.0130(6) 0.0189(6) 0.0192(6) -0.0067(5) -0.0003(5) -0.0032(5) B5 0.0166(6) 0.0196(6) 0.0195(6) -0.0087(5) -0.0016(5) -0.0045(5) B6 0.0182(6) 0.0171(6) 0.0178(6) -0.0090(5) -0.0006(5) -0.0026(5) B7 0.0147(6) 0.0176(6) 0.0163(6) -0.0055(5) 0.0032(5) -0.0044(5) B8 0.0141(6) 0.0212(6) 0.0197(6) -0.0071(5) 0.0025(5) -0.0034(5) B9 0.0149(6) 0.0212(6) 0.0221(6) -0.0068(5) 0.0006(5) -0.0061(5) B10 0.0201(7) 0.0186(6) 0.0225(6) -0.0085(5) -0.0020(5) -0.0061(5) B11 0.0175(6) 0.0152(6) 0.0197(6) -0.0071(5) 0.0002(5) -0.0050(5) B12 0.0174(7) 0.0200(6) 0.0215(6) -0.0055(5) 0.0015(5) -0.0073(5) C3 0.0132(5) 0.0144(5) 0.0141(5) -0.0043(4) 0.0006(4) -0.0035(4) C4 0.0176(6) 0.0260(6) 0.0240(6) -0.0155(5) 0.0005(5) -0.0020(5) C5 0.0216(7) 0.0307(7) 0.0281(6) -0.0187(6) -0.0016(5) -0.0060(5) C6 0.0145(6) 0.0280(6) 0.0254(6) -0.0099(5) -0.0008(5) -0.0052(5) C7 0.0156(6) 0.0241(6) 0.0277(6) -0.0119(5) 0.0013(5) -0.0003(5) C8 0.0167(6) 0.0194(5) 0.0226(6) -0.0109(5) 0.0007(5) -0.0015(4) C9 0.0153(6) 0.0175(5) 0.0142(5) -0.0061(4) 0.0015(4) -0.0049(4) C10 0.0165(6) 0.0176(5) 0.0284(6) -0.0049(5) -0.0001(5) -0.0029(4) C11 0.0162(6) 0.0249(6) 0.0318(7) -0.0062(5) 0.0005(5) -0.0054(5) C12 0.0206(6) 0.0243(6) 0.0238(6) -0.0040(5) 0.0016(5) -0.0109(5) C13 0.0253(7) 0.0182(6) 0.0296(7) 0.0019(5) -0.0002(5) -0.0063(5) C14 0.0172(6) 0.0198(6) 0.0235(6) -0.0015(5) -0.0012(5) -0.0025(5) C15 0.0142(5) 0.0162(5) 0.0153(5) -0.0061(4) -0.0010(4) -0.0013(4) C16 0.0177(6) 0.0193(5) 0.0176(5) -0.0069(4) 0.0024(4) -0.0020(4) C17 0.0251(7) 0.0255(6) 0.0197(6) -0.0114(5) 0.0039(5) -0.0014(5) C18 0.0255(7) 0.0228(6) 0.0226(6) -0.0137(5) -0.0019(5) -0.0003(5) C19 0.0205(6) 0.0197(6) 0.0227(6) -0.0090(5) -0.0026(5) -0.0039(5) C20 0.0160(6) 0.0196(5) 0.0174(5) -0.0070(4) 0.0010(4) -0.0035(4) C21 0.0143(5) 0.0161(5) 0.0171(5) -0.0073(4) 0.0021(4) -0.0047(4) C22 0.0201(6) 0.0191(5) 0.0183(5) -0.0082(5) 0.0022(5) -0.0047(4) C23 0.0234(7) 0.0230(6) 0.0240(6) -0.0130(5) 0.0093(5) -0.0066(5) C24 0.0162(6) 0.0211(6) 0.0331(7) -0.0135(5) 0.0058(5) -0.0040(5) C25 0.0163(6) 0.0225(6) 0.0268(6) -0.0108(5) -0.0013(5) -0.0027(5) C26 0.0164(6) 0.0214(6) 0.0186(5) -0.0095(5) 0.0004(4) -0.0036(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag P1 N3 1.6391(11) . ? P1 C9 1.7871(13) . ? P1 C15 1.7948(13) . ? P1 C21 1.8011(14) . ? N1 N2 1.2738(14) . ? N1 C1 1.4323(15) . ? N2 N3 1.3441(14) . ? C1 C2 1.6799(16) . ? C1 B5 1.7123(18) . ? C1 B4 1.7122(19) . ? C1 B6 1.7257(19) . ? C1 B3 1.7267(19) . ? C2 C3 1.5059(17) . ? C2 B7 1.7105(18) . ? C2 B11 1.7120(18) . ? C2 B6 1.7355(19) . ? C2 B3 1.7404(18) . ? B3 B8 1.763(2) . ? B3 B7 1.7730(19) . ? B3 B4 1.776(2) . ? B3 H3B 1.068(14) . ? B4 B9 1.773(2) . ? B4 B8 1.781(2) . ? B4 B5 1.778(2) . ? B4 H4B 1.098(16) . ? B5 B9 1.775(2) . ? B5 B10 1.780(2) . ? B5 B6 1.782(2) . ? B5 H5B 1.101(15) . ? B6 B10 1.764(2) . ? B6 B11 1.775(2) . ? B6 H6B 1.082(15) . ? B7 B12 1.777(2) . ? B7 B11 1.781(2) . ? B7 B8 1.780(2) . ? B7 H7B 1.087(15) . ? B8 B9 1.788(2) . ? B8 B12 1.788(2) . ? B8 H8B 1.075(16) . ? B9 B10 1.789(2) . ? B9 B12 1.790(2) . ? B9 H9B 1.104(16) . ? B10 B11 1.779(2) . ? B10 B12 1.787(2) . ? B10 H10B 1.100(16) . ? B11 B12 1.781(2) . ? B11 H11B 1.080(17) . ? B12 H12B 1.1200 . ? C3 C4 1.3917(17) . ? C3 C8 1.3942(17) . ? C4 C5 1.3895(19) . ? C4 H4 0.962(17) . ? C5 C6 1.3851(19) . ? C5 H5 0.963(18) . ? C6 C7 1.386(2) . ? C6 H6 0.969(17) . ? C7 C8 1.3895(18) . ? C7 H7 0.948(17) . ? C8 H8 0.960(17) . ? C9 C14 1.3952(17) . ? C9 C10 1.3973(18) . ? C10 C11 1.3866(18) . ? C10 H10 0.979(17) . ? C11 C12 1.3866(19) . ? C11 H11 0.980(17) . ? C12 C13 1.382(2) . ? C12 H12 0.968(18) . ? C13 C14 1.3903(18) . ? C13 H13 0.9500 . ? C14 H14 0.995(17) . ? C15 C16 1.3933(17) . ? C15 C20 1.4062(17) . ? C16 C17 1.3907(18) . ? C16 H16 0.951(17) . ? C17 C18 1.384(2) . ? C17 H17 0.9500 . ? C18 C19 1.3914(19) . ? C18 H18 0.998(16) . ? C19 C20 1.3841(18) . ? C19 H19 0.973(16) . ? C20 H20 0.972(16) . ? C21 C22 1.3958(18) . ? C21 C26 1.4004(17) . ? C22 C23 1.3896(18) . ? C22 H22 0.955(17) . ? C23 C24 1.386(2) . ? C23 H23 0.965(17) . ? C24 C25 1.393(2) . ? C24 H24 0.938(16) . ? C25 C26 1.3876(18) . ? C25 H25 0.957(17) . ? C26 H26 0.961(15) . ? 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 N3 P1 C9 102.92(6) . . ? N3 P1 C15 113.49(6) . . ? C9 P1 C15 110.95(6) . . ? N3 P1 C21 114.00(6) . . ? C9 P1 C21 110.00(6) . . ? C15 P1 C21 105.58(6) . . ? N2 N1 C1 110.09(10) . . ? N1 N2 N3 111.28(10) . . ? N2 N3 P1 110.76(8) . . ? N1 C1 C2 111.61(9) . . ? N1 C1 B5 126.97(10) . . ? C2 C1 B5 111.27(9) . . ? N1 C1 B4 124.75(9) . . ? C2 C1 B4 111.24(9) . . ? B5 C1 B4 62.57(8) . . ? N1 C1 B6 116.50(10) . . ? C2 C1 B6 61.26(7) . . ? B5 C1 B6 62.43(8) . . ? B4 C1 B6 113.95(9) . . ? N1 C1 B3 113.36(9) . . ? C2 C1 B3 61.43(7) . . ? B5 C1 B3 113.79(9) . . ? B4 C1 B3 62.20(8) . . ? B6 C1 B3 113.66(9) . . ? C3 C2 C1 119.24(9) . . ? C3 C2 B7 120.90(10) . . ? C1 C2 B7 109.77(9) . . ? C3 C2 B11 121.49(9) . . ? C1 C2 B11 109.91(9) . . ? B7 C2 B11 62.70(8) . . ? C3 C2 B6 118.37(9) . . ? C1 C2 B6 60.67(8) . . ? B7 C2 B6 113.22(9) . . ? B11 C2 B6 61.96(8) . . ? C3 C2 B3 117.41(10) . . ? C1 C2 B3 60.61(7) . . ? B7 C2 B3 61.82(7) . . ? B11 C2 B3 113.18(10) . . ? B6 C2 B3 112.48(9) . . ? C1 B3 C2 57.96(7) . . ? C1 B3 B8 105.22(9) . . ? C2 B3 B8 105.47(10) . . ? C1 B3 B7 104.83(9) . . ? C2 B3 B7 58.26(7) . . ? B8 B3 B7 60.46(8) . . ? C1 B3 B4 58.50(8) . . ? C2 B3 B4 105.52(9) . . ? B8 B3 B4 60.42(8) . . ? B7 B3 B4 108.42(10) . . ? C1 B3 H3B 117.1(8) . . ? C2 B3 H3B 117.9(8) . . ? B8 B3 H3B 130.5(8) . . ? B7 B3 H3B 125.2(8) . . ? B4 B3 H3B 122.8(8) . . ? C1 B4 B9 104.98(10) . . ? C1 B4 B3 59.30(7) . . ? B9 B4 B3 107.90(9) . . ? C1 B4 B8 105.06(9) . . ? B9 B4 B8 60.40(8) . . ? B3 B4 B8 59.42(8) . . ? C1 B4 B5 58.72(7) . . ? B9 B4 B5 59.97(8) . . ? B3 B4 B5 108.28(9) . . ? B8 B4 B5 108.30(10) . . ? C1 B4 H4B 117.4(8) . . ? B9 B4 H4B 129.5(8) . . ? B3 B4 H4B 116.6(8) . . ? B8 B4 H4B 125.9(8) . . ? B5 B4 H4B 121.5(8) . . ? C1 B5 B9 104.90(10) . . ? C1 B5 B4 58.71(8) . . ? B9 B5 B4 59.87(8) . . ? C1 B5 B10 104.85(9) . . ? B9 B5 B10 60.43(8) . . ? B4 B5 B10 108.13(10) . . ? C1 B5 B6 59.16(8) . . ? B9 B5 B6 107.89(10) . . ? B4 B5 B6 108.13(10) . . ? B10 B5 B6 59.37(8) . . ? C1 B5 H5B 116.3(8) . . ? B9 B5 H5B 130.4(8) . . ? B4 B5 H5B 121.1(8) . . ? B10 B5 H5B 127.0(8) . . ? B6 B5 H5B 116.2(8) . . ? C1 B6 C2 58.07(7) . . ? C1 B6 B10 104.98(10) . . ? C2 B6 B10 105.32(10) . . ? C1 B6 B11 104.99(9) . . ? C2 B6 B11 58.37(8) . . ? B10 B6 B11 60.35(8) . . ? C1 B6 B5 58.42(7) . . ? C2 B6 B5 105.51(9) . . ? B10 B6 B5 60.27(8) . . ? B11 B6 B5 108.38(10) . . ? C1 B6 H6B 116.6(8) . . ? C2 B6 H6B 117.4(8) . . ? B10 B6 H6B 131.3(8) . . ? B11 B6 H6B 125.3(8) . . ? B5 B6 H6B 123.0(8) . . ? C2 B7 B3 59.92(7) . . ? C2 B7 B12 105.55(10) . . ? B3 B7 B12 107.94(10) . . ? C2 B7 B11 58.69(7) . . ? B3 B7 B11 108.39(10) . . ? B12 B7 B11 60.07(8) . . ? C2 B7 B8 106.00(9) . . ? B3 B7 B8 59.49(8) . . ? B12 B7 B8 60.33(8) . . ? B11 B7 B8 108.39(10) . . ? C2 B7 H7B 117.1(8) . . ? B3 B7 H7B 117.6(8) . . ? B12 B7 H7B 128.5(8) . . ? B11 B7 H7B 120.7(8) . . ? B8 B7 H7B 126.2(8) . . ? B3 B8 B4 60.16(8) . . ? B3 B8 B7 60.05(8) . . ? B4 B8 B7 107.90(10) . . ? B3 B8 B9 107.85(10) . . ? B4 B8 B9 59.59(8) . . ? B7 B8 B9 107.73(10) . . ? B3 B8 B12 107.91(10) . . ? B4 B8 B12 107.71(10) . . ? B7 B8 B12 59.75(8) . . ? B9 B8 B12 60.07(8) . . ? B3 B8 H8B 119.3(9) . . ? B4 B8 H8B 122.1(9) . . ? B7 B8 H8B 120.1(9) . . ? B9 B8 H8B 124.4(9) . . ? B12 B8 H8B 123.1(9) . . ? B4 B9 B5 60.15(8) . . ? B4 B9 B8 60.01(8) . . ? B5 B9 B8 108.14(10) . . ? B4 B9 B10 107.96(10) . . ? B5 B9 B10 59.93(8) . . ? B8 B9 B10 107.88(10) . . ? B4 B9 B12 107.95(10) . . ? B5 B9 B12 107.95(10) . . ? B8 B9 B12 59.96(8) . . ? B10 B9 B12 59.90(8) . . ? B4 B9 H9B 121.3(8) . . ? B5 B9 H9B 119.9(8) . . ? B8 B9 H9B 123.2(8) . . ? B10 B9 H9B 121.1(8) . . ? B12 B9 H9B 123.0(8) . . ? B6 B10 B11 60.12(8) . . ? B6 B10 B5 60.35(8) . . ? B11 B10 B5 108.26(10) . . ? B6 B10 B12 108.08(10) . . ? B11 B10 B12 59.92(8) . . ? B5 B10 B12 107.85(10) . . ? B6 B10 B9 108.05(10) . . ? B11 B10 B9 108.00(10) . . ? B5 B10 B9 59.64(8) . . ? B12 B10 B9 60.06(8) . . ? B6 B10 H10B 119.7(8) . . ? B11 B10 H10B 122.3(8) . . ? B5 B10 H10B 119.9(8) . . ? B12 B10 H10B 124.1(8) . . ? B9 B10 H10B 122.5(8) . . ? C2 B11 B6 59.67(7) . . ? C2 B11 B10 105.68(9) . . ? B6 B11 B10 59.53(8) . . ? C2 B11 B7 58.61(7) . . ? B6 B11 B7 108.05(9) . . ? B10 B11 B7 107.99(10) . . ? C2 B11 B12 105.33(9) . . ? B6 B11 B12 107.87(9) . . ? B10 B11 B12 60.26(8) . . ? B7 B11 B12 59.87(8) . . ? C2 B11 H11B 117.7(9) . . ? B6 B11 H11B 118.4(9) . . ? B10 B11 H11B 126.4(9) . . ? B7 B11 H11B 120.6(9) . . ? B12 B11 H11B 127.9(9) . . ? B7 B12 B11 60.07(8) . . ? B7 B12 B10 107.80(10) . . ? B11 B12 B10 59.82(8) . . ? B7 B12 B8 59.92(8) . . ? B11 B12 B8 108.06(9) . . ? B10 B12 B8 108.00(10) . . ? B7 B12 B9 107.79(10) . . ? B11 B12 B9 107.91(10) . . ? B10 B12 B9 60.04(8) . . ? B8 B12 B9 59.97(8) . . ? B7 B12 H12B 121.8 . . ? B11 B12 H12B 121.7 . . ? B10 B12 H12B 121.8 . . ? B8 B12 H12B 121.7 . . ? B9 B12 H12B 121.8 . . ? C4 C3 C8 118.68(11) . . ? C4 C3 C2 120.30(10) . . ? C8 C3 C2 120.95(11) . . ? C5 C4 C3 120.92(12) . . ? C5 C4 H4 118.7(10) . . ? C3 C4 H4 120.4(10) . . ? C6 C5 C4 119.92(12) . . ? C6 C5 H5 121.3(11) . . ? C4 C5 H5 118.8(11) . . ? C7 C6 C5 119.70(12) . . ? C7 C6 H6 120.3(10) . . ? C5 C6 H6 120.0(10) . . ? C6 C7 C8 120.40(12) . . ? C6 C7 H7 120.1(10) . . ? C8 C7 H7 119.5(10) . . ? C7 C8 C3 120.35(12) . . ? C7 C8 H8 118.3(10) . . ? C3 C8 H8 121.4(10) . . ? C14 C9 C10 119.86(11) . . ? C14 C9 P1 122.07(10) . . ? C10 C9 P1 118.02(9) . . ? C11 C10 C9 119.75(12) . . ? C11 C10 H10 121.1(10) . . ? C9 C10 H10 119.1(10) . . ? C10 C11 C12 120.17(13) . . ? C10 C11 H11 117.6(10) . . ? C12 C11 H11 122.1(10) . . ? C13 C12 C11 120.30(12) . . ? C13 C12 H12 118.8(10) . . ? C11 C12 H12 120.9(11) . . ? C12 C13 C14 120.15(12) . . ? C12 C13 H13 119.9 . . ? C14 C13 H13 119.9 . . ? C13 C14 C9 119.75(12) . . ? C13 C14 H14 118.8(9) . . ? C9 C14 H14 121.4(9) . . ? C16 C15 C20 120.01(11) . . ? C16 C15 P1 122.66(10) . . ? C20 C15 P1 117.15(9) . . ? C17 C16 C15 119.69(12) . . ? C17 C16 H16 119.1(10) . . ? C15 C16 H16 121.3(10) . . ? C18 C17 C16 120.14(12) . . ? C18 C17 H17 119.9 . . ? C16 C17 H17 119.9 . . ? C17 C18 C19 120.51(12) . . ? C17 C18 H18 118.5(9) . . ? C19 C18 H18 121.0(9) . . ? C20 C19 C18 119.97(12) . . ? C20 C19 H19 120.4(9) . . ? C18 C19 H19 119.6(9) . . ? C19 C20 C15 119.68(12) . . ? C19 C20 H20 120.0(9) . . ? C15 C20 H20 120.3(9) . . ? C22 C21 C26 119.78(11) . . ? C22 C21 P1 119.21(9) . . ? C26 C21 P1 121.01(9) . . ? C23 C22 C21 120.05(11) . . ? C23 C22 H22 121.6(10) . . ? C21 C22 H22 118.3(10) . . ? C24 C23 C22 119.99(12) . . ? C24 C23 H23 120.7(10) . . ? C22 C23 H23 119.3(10) . . ? C23 C24 C25 120.31(12) . . ? C23 C24 H24 119.2(10) . . ? C25 C24 H24 120.5(10) . . ? C26 C25 C24 120.03(12) . . ? C26 C25 H25 119.7(10) . . ? C24 C25 H25 120.2(10) . . ? C25 C26 C21 119.82(12) . . ? C25 C26 H26 120.0(9) . . ? C21 C26 H26 120.2(9) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 N1 N2 N3 175.80(9) . . . . ? N1 N2 N3 P1 178.18(8) . . . . ? C9 P1 N3 N2 176.28(8) . . . . ? C15 P1 N3 N2 -63.74(9) . . . . ? C21 P1 N3 N2 57.19(10) . . . . ? N2 N1 C1 C2 178.26(9) . . . . ? N2 N1 C1 B5 36.41(15) . . . . ? N2 N1 C1 B4 -43.24(15) . . . . ? N2 N1 C1 B6 110.62(11) . . . . ? N2 N1 C1 B3 -114.65(11) . . . . ? N1 C1 C2 C3 -1.20(14) . . . . ? B5 C1 C2 C3 146.81(10) . . . . ? B4 C1 C2 C3 -145.46(10) . . . . ? B6 C1 C2 C3 108.07(11) . . . . ? B3 C1 C2 C3 -106.87(11) . . . . ? N1 C1 C2 B7 144.55(10) . . . . ? B5 C1 C2 B7 -67.43(11) . . . . ? B4 C1 C2 B7 0.29(12) . . . . ? B6 C1 C2 B7 -106.17(10) . . . . ? B3 C1 C2 B7 38.89(9) . . . . ? N1 C1 C2 B11 -148.29(10) . . . . ? B5 C1 C2 B11 -0.27(12) . . . . ? B4 C1 C2 B11 67.45(11) . . . . ? B6 C1 C2 B11 -39.02(9) . . . . ? B3 C1 C2 B11 106.05(10) . . . . ? N1 C1 C2 B6 -109.27(11) . . . . ? B5 C1 C2 B6 38.75(9) . . . . ? B4 C1 C2 B6 106.47(10) . . . . ? B3 C1 C2 B6 145.06(10) . . . . ? N1 C1 C2 B3 105.66(10) . . . . ? B5 C1 C2 B3 -106.32(10) . . . . ? B4 C1 C2 B3 -38.60(9) . . . . ? B6 C1 C2 B3 -145.06(10) . . . . ? N1 C1 B3 C2 -102.80(10) . . . . ? B5 C1 B3 C2 102.19(10) . . . . ? B4 C1 B3 C2 138.90(9) . . . . ? B6 C1 B3 C2 33.24(9) . . . . ? N1 C1 B3 B8 158.24(9) . . . . ? C2 C1 B3 B8 -98.97(10) . . . . ? B5 C1 B3 B8 3.23(12) . . . . ? B4 C1 B3 B8 39.94(9) . . . . ? B6 C1 B3 B8 -65.73(11) . . . . ? N1 C1 B3 B7 -138.93(10) . . . . ? C2 C1 B3 B7 -36.13(8) . . . . ? B5 C1 B3 B7 66.06(11) . . . . ? B4 C1 B3 B7 102.77(10) . . . . ? B6 C1 B3 B7 -2.89(12) . . . . ? N1 C1 B3 B4 118.30(10) . . . . ? C2 C1 B3 B4 -138.90(9) . . . . ? B5 C1 B3 B4 -36.71(9) . . . . ? B6 C1 B3 B4 -105.66(10) . . . . ? C3 C2 B3 C1 109.84(10) . . . . ? B7 C2 B3 C1 -137.91(9) . . . . ? B11 C2 B3 C1 -100.61(10) . . . . ? B6 C2 B3 C1 -32.71(9) . . . . ? C3 C2 B3 B8 -151.64(10) . . . . ? C1 C2 B3 B8 98.52(9) . . . . ? B7 C2 B3 B8 -39.40(9) . . . . ? B11 C2 B3 B8 -2.09(12) . . . . ? B6 C2 B3 B8 65.81(11) . . . . ? C3 C2 B3 B7 -112.25(11) . . . . ? C1 C2 B3 B7 137.91(9) . . . . ? B11 C2 B3 B7 37.31(9) . . . . ? B6 C2 B3 B7 105.21(10) . . . . ? C3 C2 B3 B4 145.41(10) . . . . ? C1 C2 B3 B4 35.57(8) . . . . ? B7 C2 B3 B4 -102.34(10) . . . . ? B11 C2 B3 B4 -65.04(11) . . . . ? B6 C2 B3 B4 2.86(12) . . . . ? N1 C1 B4 B9 157.45(10) . . . . ? C2 C1 B4 B9 -63.92(11) . . . . ? B5 C1 B4 B9 39.76(9) . . . . ? B6 C1 B4 B9 3.01(12) . . . . ? B3 C1 B4 B9 -102.19(10) . . . . ? N1 C1 B4 B3 -100.36(12) . . . . ? C2 C1 B4 B3 38.27(9) . . . . ? B5 C1 B4 B3 141.96(9) . . . . ? B6 C1 B4 B3 105.20(10) . . . . ? N1 C1 B4 B8 -139.78(11) . . . . ? C2 C1 B4 B8 -1.15(12) . . . . ? B5 C1 B4 B8 102.53(10) . . . . ? B6 C1 B4 B8 65.78(12) . . . . ? B3 C1 B4 B8 -39.42(9) . . . . ? N1 C1 B4 B5 117.68(12) . . . . ? C2 C1 B4 B5 -103.69(10) . . . . ? B6 C1 B4 B5 -36.76(9) . . . . ? B3 C1 B4 B5 -141.96(9) . . . . ? C2 B3 B4 C1 -35.33(8) . . . . ? B8 B3 B4 C1 -134.58(10) . . . . ? B7 B3 B4 C1 -96.45(10) . . . . ? C1 B3 B4 B9 97.13(10) . . . . ? C2 B3 B4 B9 61.80(12) . . . . ? B8 B3 B4 B9 -37.45(9) . . . . ? B7 B3 B4 B9 0.68(13) . . . . ? C1 B3 B4 B8 134.58(10) . . . . ? C2 B3 B4 B8 99.25(10) . . . . ? B7 B3 B4 B8 38.13(9) . . . . ? C1 B3 B4 B5 33.69(9) . . . . ? C2 B3 B4 B5 -1.64(12) . . . . ? B8 B3 B4 B5 -100.89(11) . . . . ? B7 B3 B4 B5 -62.77(12) . . . . ? N1 C1 B5 B9 -154.09(11) . . . . ? C2 C1 B5 B9 63.96(11) . . . . ? B4 C1 B5 B9 -39.70(9) . . . . ? B6 C1 B5 B9 102.20(10) . . . . ? B3 C1 B5 B9 -3.13(12) . . . . ? N1 C1 B5 B4 -114.39(12) . . . . ? C2 C1 B5 B4 103.66(10) . . . . ? B6 C1 B5 B4 141.90(10) . . . . ? B3 C1 B5 B4 36.57(9) . . . . ? N1 C1 B5 B10 143.15(11) . . . . ? C2 C1 B5 B10 1.20(12) . . . . ? B4 C1 B5 B10 -102.46(11) . . . . ? B6 C1 B5 B10 39.45(9) . . . . ? B3 C1 B5 B10 -65.89(12) . . . . ? N1 C1 B5 B6 103.70(12) . . . . ? C2 C1 B5 B6 -38.25(9) . . . . ? B4 C1 B5 B6 -141.90(10) . . . . ? B3 C1 B5 B6 -105.34(10) . . . . ? B9 B4 B5 C1 -134.47(10) . . . . ? B3 B4 B5 C1 -33.92(8) . . . . ? B8 B4 B5 C1 -96.85(10) . . . . ? C1 B4 B5 B9 134.47(10) . . . . ? B3 B4 B5 B9 100.54(10) . . . . ? B8 B4 B5 B9 37.61(9) . . . . ? C1 B4 B5 B10 96.69(10) . . . . ? B9 B4 B5 B10 -37.77(9) . . . . ? B3 B4 B5 B10 62.77(12) . . . . ? B8 B4 B5 B10 -0.16(13) . . . . ? C1 B4 B5 B6 33.88(9) . . . . ? B9 B4 B5 B6 -100.59(11) . . . . ? B3 B4 B5 B6 -0.04(12) . . . . ? B8 B4 B5 B6 -62.97(12) . . . . ? N1 C1 B6 C2 101.29(11) . . . . ? B5 C1 B6 C2 -138.85(9) . . . . ? B4 C1 B6 C2 -102.04(10) . . . . ? B3 C1 B6 C2 -33.30(9) . . . . ? N1 C1 B6 B10 -159.76(9) . . . . ? C2 C1 B6 B10 98.94(10) . . . . ? B5 C1 B6 B10 -39.91(9) . . . . ? B4 C1 B6 B10 -3.10(12) . . . . ? B3 C1 B6 B10 65.64(11) . . . . ? N1 C1 B6 B11 137.53(10) . . . . ? C2 C1 B6 B11 36.23(8) . . . . ? B5 C1 B6 B11 -102.62(10) . . . . ? B4 C1 B6 B11 -65.81(11) . . . . ? B3 C1 B6 B11 2.93(12) . . . . ? N1 C1 B6 B5 -119.85(11) . . . . ? C2 C1 B6 B5 138.85(9) . . . . ? B4 C1 B6 B5 36.81(9) . . . . ? B3 C1 B6 B5 105.55(10) . . . . ? C3 C2 B6 C1 -109.47(11) . . . . ? B7 C2 B6 C1 100.44(10) . . . . ? B11 C2 B6 C1 137.89(10) . . . . ? B3 C2 B6 C1 32.68(9) . . . . ? C3 C2 B6 B10 152.19(10) . . . . ? C1 C2 B6 B10 -98.34(10) . . . . ? B7 C2 B6 B10 2.10(12) . . . . ? B11 C2 B6 B10 39.55(9) . . . . ? B3 C2 B6 B10 -65.66(11) . . . . ? C3 C2 B6 B11 112.64(11) . . . . ? C1 C2 B6 B11 -137.89(10) . . . . ? B7 C2 B6 B11 -37.45(9) . . . . ? B3 C2 B6 B11 -105.20(10) . . . . ? C3 C2 B6 B5 -145.04(10) . . . . ? C1 C2 B6 B5 -35.57(8) . . . . ? B7 C2 B6 B5 64.87(11) . . . . ? B11 C2 B6 B5 102.32(11) . . . . ? B3 C2 B6 B5 -2.89(12) . . . . ? B9 B5 B6 C1 -97.00(10) . . . . ? B4 B5 B6 C1 -33.70(9) . . . . ? B10 B5 B6 C1 -134.46(10) . . . . ? C1 B5 B6 C2 35.42(8) . . . . ? B9 B5 B6 C2 -61.59(12) . . . . ? B4 B5 B6 C2 1.72(12) . . . . ? B10 B5 B6 C2 -99.05(10) . . . . ? C1 B5 B6 B10 134.46(10) . . . . ? B9 B5 B6 B10 37.46(9) . . . . ? B4 B5 B6 B10 100.76(11) . . . . ? C1 B5 B6 B11 96.65(10) . . . . ? B9 B5 B6 B11 -0.36(13) . . . . ? B4 B5 B6 B11 62.95(12) . . . . ? B10 B5 B6 B11 -37.82(9) . . . . ? C3 C2 B7 B3 106.73(11) . . . . ? C1 C2 B7 B3 -38.36(9) . . . . ? B11 C2 B7 B3 -141.17(10) . . . . ? B6 C2 B7 B3 -104.02(10) . . . . ? C3 C2 B7 B12 -151.25(10) . . . . ? C1 C2 B7 B12 63.66(11) . . . . ? B11 C2 B7 B12 -39.15(8) . . . . ? B6 C2 B7 B12 -2.00(12) . . . . ? B3 C2 B7 B12 102.02(10) . . . . ? C3 C2 B7 B11 -112.09(11) . . . . ? C1 C2 B7 B11 102.81(10) . . . . ? B6 C2 B7 B11 37.15(9) . . . . ? B3 C2 B7 B11 141.17(10) . . . . ? C3 C2 B7 B8 145.80(10) . . . . ? C1 C2 B7 B8 0.70(12) . . . . ? B11 C2 B7 B8 -102.11(10) . . . . ? B6 C2 B7 B8 -64.96(12) . . . . ? B3 C2 B7 B8 39.06(9) . . . . ? C1 B3 B7 C2 36.00(8) . . . . ? B8 B3 B7 C2 135.33(10) . . . . ? B4 B3 B7 C2 97.22(10) . . . . ? C1 B3 B7 B12 -61.94(12) . . . . ? C2 B3 B7 B12 -97.94(11) . . . . ? B8 B3 B7 B12 37.39(9) . . . . ? B4 B3 B7 B12 -0.72(13) . . . . ? C1 B3 B7 B11 1.63(12) . . . . ? C2 B3 B7 B11 -34.37(9) . . . . ? B8 B3 B7 B11 100.96(10) . . . . ? B4 B3 B7 B11 62.85(12) . . . . ? C1 B3 B7 B8 -99.33(10) . . . . ? C2 B3 B7 B8 -135.33(10) . . . . ? B4 B3 B7 B8 -38.11(9) . . . . ? C1 B3 B8 B4 -39.01(9) . . . . ? C2 B3 B8 B4 -99.33(10) . . . . ? B7 B3 B8 B4 -137.67(10) . . . . ? C1 B3 B8 B7 98.67(10) . . . . ? C2 B3 B8 B7 38.35(8) . . . . ? B4 B3 B8 B7 137.67(10) . . . . ? C1 B3 B8 B9 -1.92(12) . . . . ? C2 B3 B8 B9 -62.24(11) . . . . ? B7 B3 B8 B9 -100.59(11) . . . . ? B4 B3 B8 B9 37.09(9) . . . . ? C1 B3 B8 B12 61.54(11) . . . . ? C2 B3 B8 B12 1.22(12) . . . . ? B7 B3 B8 B12 -37.12(9) . . . . ? B4 B3 B8 B12 100.55(11) . . . . ? C1 B4 B8 B3 39.36(9) . . . . ? B9 B4 B8 B3 138.28(10) . . . . ? B5 B4 B8 B3 100.85(10) . . . . ? C1 B4 B8 B7 1.55(12) . . . . ? B9 B4 B8 B7 100.46(11) . . . . ? B3 B4 B8 B7 -37.81(9) . . . . ? B5 B4 B8 B7 63.04(12) . . . . ? C1 B4 B8 B9 -98.91(10) . . . . ? B3 B4 B8 B9 -138.28(10) . . . . ? B5 B4 B8 B9 -37.43(9) . . . . ? C1 B4 B8 B12 -61.53(11) . . . . ? B9 B4 B8 B12 37.38(9) . . . . ? B3 B4 B8 B12 -100.90(10) . . . . ? B5 B4 B8 B12 -0.05(13) . . . . ? C2 B7 B8 B3 -39.26(9) . . . . ? B12 B7 B8 B3 -138.33(10) . . . . ? B11 B7 B8 B3 -100.95(10) . . . . ? C2 B7 B8 B4 -1.40(12) . . . . ? B3 B7 B8 B4 37.86(9) . . . . ? B12 B7 B8 B4 -100.47(11) . . . . ? B11 B7 B8 B4 -63.08(12) . . . . ? C2 B7 B8 B9 61.53(12) . . . . ? B3 B7 B8 B9 100.79(10) . . . . ? B12 B7 B8 B9 -37.54(9) . . . . ? B11 B7 B8 B9 -0.16(12) . . . . ? C2 B7 B8 B12 99.07(10) . . . . ? B3 B7 B8 B12 138.33(10) . . . . ? B11 B7 B8 B12 37.38(9) . . . . ? C1 B4 B9 B5 -39.15(9) . . . . ? B3 B4 B9 B5 -101.18(11) . . . . ? B8 B4 B9 B5 -138.21(10) . . . . ? C1 B4 B9 B8 99.06(10) . . . . ? B3 B4 B9 B8 37.02(9) . . . . ? B5 B4 B9 B8 138.21(10) . . . . ? C1 B4 B9 B10 -1.64(12) . . . . ? B3 B4 B9 B10 -63.68(12) . . . . ? B8 B4 B9 B10 -100.70(10) . . . . ? B5 B4 B9 B10 37.51(9) . . . . ? C1 B4 B9 B12 61.66(12) . . . . ? B3 B4 B9 B12 -0.37(13) . . . . ? B8 B4 B9 B12 -37.39(10) . . . . ? B5 B4 B9 B12 100.81(11) . . . . ? C1 B5 B9 B4 39.13(8) . . . . ? B10 B5 B9 B4 137.99(10) . . . . ? B6 B5 B9 B4 100.99(10) . . . . ? C1 B5 B9 B8 1.73(12) . . . . ? B4 B5 B9 B8 -37.40(9) . . . . ? B10 B5 B9 B8 100.59(11) . . . . ? B6 B5 B9 B8 63.59(12) . . . . ? C1 B5 B9 B10 -98.86(10) . . . . ? B4 B5 B9 B10 -137.99(10) . . . . ? B6 B5 B9 B10 -36.99(9) . . . . ? C1 B5 B9 B12 -61.68(12) . . . . ? B4 B5 B9 B12 -100.81(11) . . . . ? B10 B5 B9 B12 37.17(9) . . . . ? B6 B5 B9 B12 0.18(13) . . . . ? B3 B8 B9 B4 -37.34(9) . . . . ? B7 B8 B9 B4 -100.74(10) . . . . ? B12 B8 B9 B4 -138.14(10) . . . . ? B3 B8 B9 B5 0.13(12) . . . . ? B4 B8 B9 B5 37.46(9) . . . . ? B7 B8 B9 B5 -63.28(12) . . . . ? B12 B8 B9 B5 -100.67(11) . . . . ? B3 B8 B9 B10 63.49(12) . . . . ? B4 B8 B9 B10 100.83(11) . . . . ? B7 B8 B9 B10 0.08(12) . . . . ? B12 B8 B9 B10 -37.31(9) . . . . ? B3 B8 B9 B12 100.80(10) . . . . ? B4 B8 B9 B12 138.14(10) . . . . ? B7 B8 B9 B12 37.39(9) . . . . ? C1 B6 B10 B11 -98.96(10) . . . . ? C2 B6 B10 B11 -38.59(9) . . . . ? B5 B6 B10 B11 -137.97(10) . . . . ? C1 B6 B10 B5 39.00(9) . . . . ? C2 B6 B10 B5 99.37(10) . . . . ? B11 B6 B10 B5 137.97(10) . . . . ? C1 B6 B10 B12 -61.67(11) . . . . ? C2 B6 B10 B12 -1.30(12) . . . . ? B11 B6 B10 B12 37.29(9) . . . . ? B5 B6 B10 B12 -100.68(11) . . . . ? C1 B6 B10 B9 1.85(12) . . . . ? C2 B6 B10 B9 62.22(11) . . . . ? B11 B6 B10 B9 100.82(10) . . . . ? B5 B6 B10 B9 -37.15(9) . . . . ? C1 B5 B10 B6 -39.34(9) . . . . ? B9 B5 B10 B6 -138.28(10) . . . . ? B4 B5 B10 B6 -100.76(10) . . . . ? C1 B5 B10 B11 -1.66(13) . . . . ? B9 B5 B10 B11 -100.60(11) . . . . ? B4 B5 B10 B11 -63.07(12) . . . . ? B6 B5 B10 B11 37.69(9) . . . . ? C1 B5 B10 B12 61.72(12) . . . . ? B9 B5 B10 B12 -37.22(9) . . . . ? B4 B5 B10 B12 0.30(13) . . . . ? B6 B5 B10 B12 101.06(10) . . . . ? C1 B5 B10 B9 98.94(10) . . . . ? B4 B5 B10 B9 37.53(9) . . . . ? B6 B5 B10 B9 138.28(10) . . . . ? B4 B9 B10 B6 -0.14(13) . . . . ? B5 B9 B10 B6 37.47(9) . . . . ? B8 B9 B10 B6 -63.55(12) . . . . ? B12 B9 B10 B6 -100.89(10) . . . . ? B4 B9 B10 B11 63.43(12) . . . . ? B5 B9 B10 B11 101.04(11) . . . . ? B8 B9 B10 B11 0.02(13) . . . . ? B12 B9 B10 B11 -37.32(9) . . . . ? B4 B9 B10 B5 -37.61(9) . . . . ? B8 B9 B10 B5 -101.02(11) . . . . ? B12 B9 B10 B5 -138.36(10) . . . . ? B4 B9 B10 B12 100.75(10) . . . . ? B5 B9 B10 B12 138.36(10) . . . . ? B8 B9 B10 B12 37.34(9) . . . . ? C3 C2 B11 B6 -107.77(11) . . . . ? C1 C2 B11 B6 38.45(9) . . . . ? B7 C2 B11 B6 141.03(10) . . . . ? B3 C2 B11 B6 104.08(10) . . . . ? C3 C2 B11 B10 -147.00(10) . . . . ? C1 C2 B11 B10 -0.79(12) . . . . ? B7 C2 B11 B10 101.79(11) . . . . ? B6 C2 B11 B10 -39.24(9) . . . . ? B3 C2 B11 B10 64.84(12) . . . . ? C3 C2 B11 B7 111.20(12) . . . . ? C1 C2 B11 B7 -102.58(10) . . . . ? B6 C2 B11 B7 -141.03(10) . . . . ? B3 C2 B11 B7 -36.96(9) . . . . ? C3 C2 B11 B12 150.21(10) . . . . ? C1 C2 B11 B12 -63.57(11) . . . . ? B7 C2 B11 B12 39.01(9) . . . . ? B6 C2 B11 B12 -102.02(10) . . . . ? B3 C2 B11 B12 2.05(12) . . . . ? C1 B6 B11 C2 -36.10(8) . . . . ? B10 B6 B11 C2 -135.04(10) . . . . ? B5 B6 B11 C2 -97.26(10) . . . . ? C1 B6 B11 B10 98.94(10) . . . . ? C2 B6 B11 B10 135.04(10) . . . . ? B5 B6 B11 B10 37.78(9) . . . . ? C1 B6 B11 B7 -1.72(12) . . . . ? C2 B6 B11 B7 34.38(9) . . . . ? B10 B6 B11 B7 -100.67(10) . . . . ? B5 B6 B11 B7 -62.88(12) . . . . ? C1 B6 B11 B12 61.55(11) . . . . ? C2 B6 B11 B12 97.65(10) . . . . ? B10 B6 B11 B12 -37.39(9) . . . . ? B5 B6 B11 B12 0.40(12) . . . . ? B6 B10 B11 C2 39.31(9) . . . . ? B5 B10 B11 C2 1.52(13) . . . . ? B12 B10 B11 C2 -98.97(10) . . . . ? B9 B10 B11 C2 -61.58(12) . . . . ? B5 B10 B11 B6 -37.79(9) . . . . ? B12 B10 B11 B6 -138.27(10) . . . . ? B9 B10 B11 B6 -100.89(11) . . . . ? B6 B10 B11 B7 100.77(10) . . . . ? B5 B10 B11 B7 62.99(12) . . . . ? B12 B10 B11 B7 -37.50(9) . . . . ? B9 B10 B11 B7 -0.12(12) . . . . ? B6 B10 B11 B12 138.27(10) . . . . ? B5 B10 B11 B12 100.48(11) . . . . ? B9 B10 B11 B12 37.38(9) . . . . ? B3 B7 B11 C2 34.87(9) . . . . ? B12 B7 B11 C2 135.42(9) . . . . ? B8 B7 B11 C2 97.92(10) . . . . ? C2 B7 B11 B6 -34.81(9) . . . . ? B3 B7 B11 B6 0.06(12) . . . . ? B12 B7 B11 B6 100.61(10) . . . . ? B8 B7 B11 B6 63.11(12) . . . . ? C2 B7 B11 B10 -97.75(10) . . . . ? B3 B7 B11 B10 -62.88(12) . . . . ? B12 B7 B11 B10 37.67(9) . . . . ? B8 B7 B11 B10 0.17(12) . . . . ? C2 B7 B11 B12 -135.42(9) . . . . ? B3 B7 B11 B12 -100.55(10) . . . . ? B8 B7 B11 B12 -37.50(9) . . . . ? C2 B7 B12 B11 38.50(8) . . . . ? B3 B7 B12 B11 101.32(10) . . . . ? B8 B7 B12 B11 138.33(10) . . . . ? C2 B7 B12 B10 1.07(12) . . . . ? B3 B7 B12 B10 63.89(12) . . . . ? B11 B7 B12 B10 -37.43(9) . . . . ? B8 B7 B12 B10 100.90(10) . . . . ? C2 B7 B12 B8 -99.84(10) . . . . ? B3 B7 B12 B8 -37.02(9) . . . . ? B11 B7 B12 B8 -138.33(10) . . . . ? C2 B7 B12 B9 -62.33(12) . . . . ? B3 B7 B12 B9 0.49(13) . . . . ? B11 B7 B12 B9 -100.83(11) . . . . ? B8 B7 B12 B9 37.51(9) . . . . ? C2 B11 B12 B7 -38.41(8) . . . . ? B6 B11 B12 B7 -100.91(10) . . . . ? B10 B11 B12 B7 -137.98(9) . . . . ? C2 B11 B12 B10 99.57(10) . . . . ? B6 B11 B12 B10 37.07(9) . . . . ? B7 B11 B12 B10 137.98(9) . . . . ? C2 B11 B12 B8 -1.18(12) . . . . ? B6 B11 B12 B8 -63.67(12) . . . . ? B10 B11 B12 B8 -100.74(10) . . . . ? B7 B11 B12 B8 37.23(9) . . . . ? C2 B11 B12 B9 62.22(12) . . . . ? B6 B11 B12 B9 -0.28(13) . . . . ? B10 B11 B12 B9 -37.35(9) . . . . ? B7 B11 B12 B9 100.63(11) . . . . ? B6 B10 B12 B7 0.16(12) . . . . ? B11 B10 B12 B7 37.54(9) . . . . ? B5 B10 B12 B7 -63.64(12) . . . . ? B9 B10 B12 B7 -100.68(11) . . . . ? B6 B10 B12 B11 -37.38(9) . . . . ? B5 B10 B12 B11 -101.18(10) . . . . ? B9 B10 B12 B11 -138.22(10) . . . . ? B6 B10 B12 B8 63.47(12) . . . . ? B11 B10 B12 B8 100.85(10) . . . . ? B5 B10 B12 B8 -0.33(13) . . . . ? B9 B10 B12 B8 -37.37(9) . . . . ? B6 B10 B12 B9 100.84(11) . . . . ? B11 B10 B12 B9 138.22(10) . . . . ? B5 B10 B12 B9 37.04(9) . . . . ? B3 B8 B12 B7 37.26(9) . . . . ? B4 B8 B12 B7 100.79(10) . . . . ? B9 B8 B12 B7 137.96(10) . . . . ? B3 B8 B12 B11 -0.04(13) . . . . ? B4 B8 B12 B11 63.49(12) . . . . ? B7 B8 B12 B11 -37.30(9) . . . . ? B9 B8 B12 B11 100.66(11) . . . . ? B3 B8 B12 B10 -63.30(12) . . . . ? B4 B8 B12 B10 0.23(13) . . . . ? B7 B8 B12 B10 -100.56(11) . . . . ? B9 B8 B12 B10 37.40(9) . . . . ? B3 B8 B12 B9 -100.70(10) . . . . ? B4 B8 B12 B9 -37.17(9) . . . . ? B7 B8 B12 B9 -137.96(10) . . . . ? B4 B9 B12 B7 -0.07(13) . . . . ? B5 B9 B12 B7 63.51(12) . . . . ? B8 B9 B12 B7 -37.48(9) . . . . ? B10 B9 B12 B7 100.70(11) . . . . ? B4 B9 B12 B11 -63.52(12) . . . . ? B5 B9 B12 B11 0.06(13) . . . . ? B8 B9 B12 B11 -100.93(10) . . . . ? B10 B9 B12 B11 37.25(9) . . . . ? B4 B9 B12 B10 -100.77(11) . . . . ? B5 B9 B12 B10 -37.19(9) . . . . ? B8 B9 B12 B10 -138.18(10) . . . . ? B4 B9 B12 B8 37.41(10) . . . . ? B5 B9 B12 B8 100.99(10) . . . . ? B10 B9 B12 B8 138.18(10) . . . . ? C1 C2 C3 C4 94.20(13) . . . . ? B7 C2 C3 C4 -47.69(15) . . . . ? B11 C2 C3 C4 -122.61(12) . . . . ? B6 C2 C3 C4 164.59(10) . . . . ? B3 C2 C3 C4 24.28(15) . . . . ? C1 C2 C3 C8 -89.00(13) . . . . ? B7 C2 C3 C8 129.11(12) . . . . ? B11 C2 C3 C8 54.20(15) . . . . ? B6 C2 C3 C8 -18.61(15) . . . . ? B3 C2 C3 C8 -158.92(10) . . . . ? C8 C3 C4 C5 1.64(18) . . . . ? C2 C3 C4 C5 178.52(12) . . . . ? C3 C4 C5 C6 0.0(2) . . . . ? C4 C5 C6 C7 -1.1(2) . . . . ? C5 C6 C7 C8 0.5(2) . . . . ? C6 C7 C8 C3 1.09(19) . . . . ? C4 C3 C8 C7 -2.15(18) . . . . ? C2 C3 C8 C7 -179.01(11) . . . . ? N3 P1 C9 C14 -139.36(11) . . . . ? C15 P1 C9 C14 98.92(11) . . . . ? C21 P1 C9 C14 -17.52(12) . . . . ? N3 P1 C9 C10 38.14(11) . . . . ? C15 P1 C9 C10 -83.58(11) . . . . ? C21 P1 C9 C10 159.98(10) . . . . ? C14 C9 C10 C11 -0.2(2) . . . . ? P1 C9 C10 C11 -177.80(11) . . . . ? C9 C10 C11 C12 1.0(2) . . . . ? C10 C11 C12 C13 -0.8(2) . . . . ? C11 C12 C13 C14 -0.2(2) . . . . ? C12 C13 C14 C9 1.0(2) . . . . ? C10 C9 C14 C13 -0.8(2) . . . . ? P1 C9 C14 C13 176.69(11) . . . . ? N3 P1 C15 C16 -103.52(11) . . . . ? C9 P1 C15 C16 11.78(12) . . . . ? C21 P1 C15 C16 130.91(10) . . . . ? N3 P1 C15 C20 71.59(10) . . . . ? C9 P1 C15 C20 -173.11(9) . . . . ? C21 P1 C15 C20 -53.98(10) . . . . ? C20 C15 C16 C17 0.52(17) . . . . ? P1 C15 C16 C17 175.50(9) . . . . ? C15 C16 C17 C18 -0.06(18) . . . . ? C16 C17 C18 C19 -0.59(19) . . . . ? C17 C18 C19 C20 0.78(19) . . . . ? C18 C19 C20 C15 -0.32(18) . . . . ? C16 C15 C20 C19 -0.33(17) . . . . ? P1 C15 C20 C19 -175.58(9) . . . . ? N3 P1 C21 C22 16.79(12) . . . . ? C9 P1 C21 C22 -98.20(10) . . . . ? C15 P1 C21 C22 142.04(10) . . . . ? N3 P1 C21 C26 -162.34(9) . . . . ? C9 P1 C21 C26 82.67(11) . . . . ? C15 P1 C21 C26 -37.09(11) . . . . ? C26 C21 C22 C23 0.54(18) . . . . ? P1 C21 C22 C23 -178.60(9) . . . . ? C21 C22 C23 C24 -0.63(19) . . . . ? C22 C23 C24 C25 -0.13(19) . . . . ? C23 C24 C25 C26 0.97(19) . . . . ? C24 C25 C26 C21 -1.05(19) . . . . ? C22 C21 C26 C25 0.30(18) . . . . ? P1 C21 C26 C25 179.43(9) . . . . ? _diffrn_measured_fraction_theta_max 0.967 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.980 _refine_diff_density_max 0.410 _refine_diff_density_min -0.312 _refine_diff_density_rms 0.049 #===END data_compound_3a _database_code_depnum_ccdc_archive 'CCDC 770280' #TrackingRef '- CIF_Combined.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C21 H25 B10 N P' _chemical_formula_sum 'C21 H25 B10 N P' _chemical_formula_weight 430.49 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.309(2) _cell_length_b 9.342(2) _cell_length_c 15.134(5) _cell_angle_alpha 100.552(4) _cell_angle_beta 96.851(4) _cell_angle_gamma 108.414(2) _cell_volume 1205.3(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9899 _cell_measurement_theta_min 3.87 _cell_measurement_theta_max 29.15 _exptl_crystal_description irregular _exptl_crystal_colour colorless _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.186 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 446 _exptl_absorpt_coefficient_mu 0.125 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9001 _exptl_absorpt_correction_T_max 0.9635 _exptl_absorpt_process_details 'Sadabs (Bruker)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 15952 _diffrn_reflns_av_R_equivalents 0.0165 _diffrn_reflns_av_sigmaI/netI 0.0192 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.76 _diffrn_reflns_theta_max 29.15 _reflns_number_total 6301 _reflns_number_gt 5808 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0536P)^2^+0.4288P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6301 _refine_ls_number_parameters 299 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0381 _refine_ls_R_factor_gt 0.0353 _refine_ls_wR_factor_ref 0.0992 _refine_ls_wR_factor_gt 0.0968 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.029 _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 P1 P 0.72419(3) 0.45621(3) 0.281199(16) 0.01425(7) Uani 1 1 d . . . N1 N 0.88893(9) 0.58486(10) 0.29702(6) 0.01724(16) Uani 1 1 d . . . C1 C 0.94441(11) 0.70790(11) 0.25841(6) 0.01648(18) Uani 1 1 d . . . C2 C 1.08000(12) 0.69580(13) 0.18603(7) 0.0220(2) Uani 1 1 d . . . C3 C 1.10873(14) 0.54398(15) 0.16746(9) 0.0306(3) Uani 1 1 d . . . H3A H 1.2188 0.5631 0.1867 0.046 Uiso 1 1 calc R . . H3B H 1.0770 0.4952 0.1018 0.046 Uiso 1 1 calc R . . H3C H 1.0491 0.4749 0.2018 0.046 Uiso 1 1 calc R . . B3 B 0.90252(13) 0.69341(14) 0.14042(8) 0.0213(2) Uani 1 1 d . . . H3 H 0.8140 0.5878 0.0929 0.026 Uiso 1 1 calc R . . B4 B 0.85159(13) 0.82329(14) 0.22129(8) 0.0204(2) Uani 1 1 d . . . H4 H 0.7285 0.8066 0.2262 0.025 Uiso 1 1 calc R . . B5 B 1.00385(13) 0.89574(13) 0.31931(8) 0.0183(2) Uani 1 1 d . . . H5 H 0.9829 0.9284 0.3904 0.022 Uiso 1 1 calc R . . B6 B 1.14189(13) 0.80649(13) 0.29579(8) 0.0194(2) Uani 1 1 d . . . H6 H 1.2104 0.7753 0.3504 0.023 Uiso 1 1 calc R . . B7 B 1.07102(15) 0.79938(16) 0.10571(8) 0.0286(3) Uani 1 1 d . . . H7 H 1.0926 0.7667 0.0348 0.034 Uiso 1 1 calc R . . B8 B 0.93010(15) 0.88487(15) 0.12764(9) 0.0269(3) Uani 1 1 d . . . H8 H 0.8586 0.9094 0.0713 0.032 Uiso 1 1 calc R . . B9 B 0.99481(15) 1.01127(15) 0.23906(9) 0.0253(2) Uani 1 1 d . . . H9 H 0.9669 1.1200 0.2566 0.030 Uiso 1 1 calc R . . B10 B 1.17514(14) 0.99977(14) 0.28599(8) 0.0235(2) Uani 1 1 d . . . H10 H 1.2669 1.1007 0.3351 0.028 Uiso 1 1 calc R . . B11 B 1.22190(14) 0.87054(16) 0.20324(8) 0.0268(3) Uani 1 1 d . . . H11 H 1.3443 0.8854 0.1975 0.032 Uiso 1 1 calc R . . B12 B 1.13027(16) 0.99642(16) 0.16740(9) 0.0298(3) Uani 1 1 d . . . H12 H 1.1914 1.0951 0.1378 0.036 Uiso 1 1 calc R . . C4 C 0.63015(11) 0.35593(11) 0.16528(7) 0.01756(18) Uani 1 1 d . . . C5 C 0.68426(12) 0.24543(12) 0.11879(7) 0.0221(2) Uani 1 1 d . . . H5A H 0.7617 0.2171 0.1503 0.027 Uiso 1 1 calc R . . C6 C 0.62455(13) 0.17729(14) 0.02653(8) 0.0282(2) Uani 1 1 d . . . H6A H 0.6618 0.1030 -0.0052 0.034 Uiso 1 1 calc R . . C7 C 0.51034(14) 0.21781(15) -0.01930(8) 0.0315(3) Uani 1 1 d . . . H7A H 0.4692 0.1705 -0.0823 0.038 Uiso 1 1 calc R . . C8 C 0.45619(13) 0.32642(14) 0.02617(8) 0.0289(2) Uani 1 1 d . . . H8A H 0.3776 0.3530 -0.0056 0.035 Uiso 1 1 calc R . . C9 C 0.51649(12) 0.39712(12) 0.11840(7) 0.0219(2) Uani 1 1 d . . . H9A H 0.4804 0.4731 0.1493 0.026 Uiso 1 1 calc R . . C10 C 0.75280(11) 0.31203(11) 0.33867(7) 0.01593(18) Uani 1 1 d . . . C11 C 0.63368(12) 0.17009(12) 0.32658(7) 0.0201(2) Uani 1 1 d . . . H11A H 0.5416 0.1455 0.2833 0.024 Uiso 1 1 calc R . . C12 C 0.64991(12) 0.06493(12) 0.37781(8) 0.0225(2) Uani 1 1 d . . . H12A H 0.5693 -0.0319 0.3692 0.027 Uiso 1 1 calc R . . C13 C 0.78420(12) 0.10165(12) 0.44156(7) 0.0214(2) Uani 1 1 d . . . H13 H 0.7944 0.0307 0.4774 0.026 Uiso 1 1 calc R . . C14 C 0.90364(12) 0.24175(12) 0.45301(7) 0.0210(2) Uani 1 1 d . . . H14 H 0.9957 0.2657 0.4962 0.025 Uiso 1 1 calc R . . C15 C 0.88880(11) 0.34716(11) 0.40134(7) 0.01769(19) Uani 1 1 d . . . H15 H 0.9709 0.4425 0.4087 0.021 Uiso 1 1 calc R . . C16 C 0.58544(11) 0.51968(11) 0.33589(7) 0.01635(18) Uani 1 1 d . . . C17 C 0.43066(12) 0.42414(12) 0.32021(7) 0.0208(2) Uani 1 1 d . . . H17 H 0.3941 0.3297 0.2745 0.025 Uiso 1 1 calc R . . C18 C 0.33054(12) 0.46722(13) 0.37139(8) 0.0251(2) Uani 1 1 d . . . H18 H 0.2255 0.4023 0.3606 0.030 Uiso 1 1 calc R . . C19 C 0.38363(13) 0.60517(13) 0.43833(8) 0.0245(2) Uani 1 1 d . . . H19 H 0.3149 0.6341 0.4734 0.029 Uiso 1 1 calc R . . C20 C 0.53689(13) 0.70071(13) 0.45403(7) 0.0227(2) Uani 1 1 d . . . H20 H 0.5728 0.7951 0.4997 0.027 Uiso 1 1 calc R . . C21 C 0.63808(12) 0.65849(12) 0.40308(7) 0.01943(19) Uani 1 1 d . . . H21 H 0.7430 0.7240 0.4140 0.023 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 P1 0.01193(11) 0.01324(12) 0.01685(12) 0.00350(9) 0.00164(8) 0.00375(9) N1 0.0134(3) 0.0160(4) 0.0203(4) 0.0050(3) 0.0016(3) 0.0025(3) C1 0.0130(4) 0.0173(4) 0.0170(4) 0.0030(3) 0.0024(3) 0.0031(3) C2 0.0151(4) 0.0249(5) 0.0203(5) -0.0002(4) 0.0050(4) 0.0014(4) C3 0.0234(5) 0.0310(6) 0.0324(6) -0.0054(5) 0.0062(4) 0.0095(5) B3 0.0174(5) 0.0233(6) 0.0173(5) 0.0045(4) 0.0013(4) -0.0002(4) B4 0.0184(5) 0.0204(5) 0.0215(5) 0.0081(4) 0.0009(4) 0.0048(4) B5 0.0185(5) 0.0154(5) 0.0191(5) 0.0037(4) 0.0026(4) 0.0037(4) B6 0.0138(4) 0.0207(5) 0.0190(5) 0.0010(4) 0.0022(4) 0.0018(4) B7 0.0234(6) 0.0320(7) 0.0187(5) 0.0036(5) 0.0047(4) -0.0052(5) B8 0.0260(6) 0.0255(6) 0.0218(5) 0.0105(5) -0.0001(5) -0.0022(5) B9 0.0279(6) 0.0195(6) 0.0248(6) 0.0089(4) 0.0008(5) 0.0025(5) B10 0.0217(5) 0.0206(6) 0.0208(5) 0.0048(4) 0.0024(4) -0.0021(4) B11 0.0178(5) 0.0306(6) 0.0218(5) 0.0020(5) 0.0053(4) -0.0039(5) B12 0.0279(6) 0.0281(6) 0.0217(5) 0.0080(5) 0.0020(5) -0.0066(5) C4 0.0147(4) 0.0166(4) 0.0181(4) 0.0042(3) 0.0016(3) 0.0013(3) C5 0.0180(4) 0.0208(5) 0.0238(5) 0.0027(4) 0.0051(4) 0.0028(4) C6 0.0256(5) 0.0251(5) 0.0246(5) -0.0013(4) 0.0079(4) -0.0008(4) C7 0.0297(6) 0.0319(6) 0.0195(5) 0.0030(4) 0.0003(4) -0.0044(5) C8 0.0237(5) 0.0301(6) 0.0253(5) 0.0104(4) -0.0043(4) -0.0002(4) C9 0.0183(4) 0.0202(5) 0.0240(5) 0.0075(4) -0.0002(4) 0.0024(4) C10 0.0153(4) 0.0146(4) 0.0186(4) 0.0039(3) 0.0030(3) 0.0063(3) C11 0.0169(4) 0.0167(5) 0.0246(5) 0.0053(4) -0.0002(4) 0.0042(4) C12 0.0225(5) 0.0159(5) 0.0280(5) 0.0064(4) 0.0026(4) 0.0052(4) C13 0.0256(5) 0.0186(5) 0.0235(5) 0.0072(4) 0.0043(4) 0.0115(4) C14 0.0198(4) 0.0223(5) 0.0219(5) 0.0049(4) 0.0003(4) 0.0102(4) C15 0.0153(4) 0.0168(4) 0.0206(4) 0.0034(3) 0.0024(3) 0.0060(3) C16 0.0151(4) 0.0164(4) 0.0198(4) 0.0068(3) 0.0040(3) 0.0069(3) C17 0.0170(4) 0.0189(5) 0.0269(5) 0.0063(4) 0.0050(4) 0.0059(4) C18 0.0182(5) 0.0268(5) 0.0347(6) 0.0123(4) 0.0099(4) 0.0093(4) C19 0.0264(5) 0.0290(6) 0.0287(5) 0.0133(4) 0.0136(4) 0.0174(4) C20 0.0279(5) 0.0214(5) 0.0227(5) 0.0060(4) 0.0073(4) 0.0126(4) C21 0.0197(4) 0.0181(5) 0.0216(4) 0.0057(4) 0.0041(4) 0.0072(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag P1 N1 1.5800(9) . ? P1 C4 1.7986(11) . ? P1 C10 1.8005(10) . ? P1 C16 1.8069(10) . ? N1 C1 1.3683(13) . ? C1 B5 1.7051(15) . ? C1 B4 1.7085(15) . ? C1 B6 1.7434(15) . ? C1 B3 1.7525(16) . ? C1 C2 1.7835(15) . ? C2 C3 1.5079(17) . ? C2 B11 1.6963(16) . ? C2 B7 1.6966(18) . ? C2 B3 1.7047(16) . ? C2 B6 1.7107(16) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? B3 B7 1.7671(17) . ? B3 B8 1.7750(19) . ? B3 B4 1.7756(18) . ? B3 H3 1.1200 . ? B4 B8 1.7759(18) . ? B4 B5 1.7867(16) . ? B4 B9 1.7877(17) . ? B4 H4 1.1200 . ? B5 B10 1.7703(17) . ? B5 B6 1.7749(17) . ? B5 B9 1.7777(17) . ? B5 H5 1.1200 . ? B6 B10 1.7703(18) . ? B6 B11 1.7744(18) . ? B6 H6 1.1200 . ? B7 B8 1.771(2) . ? B7 B11 1.7747(18) . ? B7 B12 1.781(2) . ? B7 H7 1.1200 . ? B8 B9 1.7831(19) . ? B8 B12 1.7879(19) . ? B8 H8 1.1200 . ? B9 B12 1.780(2) . ? B9 B10 1.7865(19) . ? B9 H9 1.1200 . ? B10 B11 1.7673(19) . ? B10 B12 1.7857(19) . ? B10 H10 1.1200 . ? B11 B12 1.778(2) . ? B11 H11 1.1200 . ? B12 H12 1.1200 . ? C4 C9 1.3961(14) . ? C4 C5 1.4005(15) . ? C5 C6 1.3891(16) . ? C5 H5A 0.9500 . ? C6 C7 1.3890(19) . ? C6 H6A 0.9500 . ? C7 C8 1.3810(19) . ? C7 H7A 0.9500 . ? C8 C9 1.3932(16) . ? C8 H8A 0.9500 . ? C9 H9A 0.9500 . ? C10 C15 1.3954(13) . ? C10 C11 1.3983(14) . ? C11 C12 1.3907(14) . ? C11 H11A 0.9500 . ? C12 C13 1.3897(15) . ? C12 H12A 0.9500 . ? C13 C14 1.3895(15) . ? C13 H13 0.9500 . ? C14 C15 1.3937(14) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C21 1.3972(14) . ? C16 C17 1.3991(14) . ? C17 C18 1.3877(15) . ? C17 H17 0.9500 . ? C18 C19 1.3897(17) . ? C18 H18 0.9500 . ? C19 C20 1.3877(16) . ? C19 H19 0.9500 . ? C20 C21 1.3907(15) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? 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 N1 P1 C4 117.89(5) . . ? N1 P1 C10 105.28(5) . . ? C4 P1 C10 106.65(5) . . ? N1 P1 C16 114.63(5) . . ? C4 P1 C16 106.93(5) . . ? C10 P1 C16 104.32(5) . . ? C1 N1 P1 132.16(7) . . ? N1 C1 B5 122.47(8) . . ? N1 C1 B4 128.87(8) . . ? B5 C1 B4 63.12(7) . . ? N1 C1 B6 113.01(8) . . ? B5 C1 B6 61.94(6) . . ? B4 C1 B6 112.16(8) . . ? N1 C1 B3 122.67(8) . . ? B5 C1 B3 111.64(8) . . ? B4 C1 B3 61.72(7) . . ? B6 C1 B3 107.65(7) . . ? N1 C1 C2 116.69(8) . . ? B5 C1 C2 106.91(7) . . ? B4 C1 C2 106.82(8) . . ? B6 C1 C2 58.02(6) . . ? B3 C1 C2 57.64(6) . . ? C3 C2 B11 123.01(9) . . ? C3 C2 B7 123.24(10) . . ? B11 C2 B7 63.08(7) . . ? C3 C2 B3 117.04(9) . . ? B11 C2 B3 113.87(9) . . ? B7 C2 B3 62.60(7) . . ? C3 C2 B6 116.66(9) . . ? B11 C2 B6 62.77(7) . . ? B7 C2 B6 113.98(9) . . ? B3 C2 B6 111.43(8) . . ? C3 C2 C1 115.73(9) . . ? B11 C2 C1 110.51(8) . . ? B7 C2 C1 110.69(9) . . ? B3 C2 C1 60.27(6) . . ? B6 C2 C1 59.82(6) . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 B3 C1 62.09(6) . . ? C2 B3 B7 58.47(7) . . ? C1 B3 B7 108.87(8) . . ? C2 B3 B8 105.58(8) . . ? C1 B3 B8 106.06(8) . . ? B7 B3 B8 60.01(8) . . ? C2 B3 B4 107.34(8) . . ? C1 B3 B4 57.92(6) . . ? B7 B3 B4 108.63(9) . . ? B8 B3 B4 60.02(7) . . ? C2 B3 H3 122.4 . . ? C1 B3 H3 121.7 . . ? B7 B3 H3 121.3 . . ? B8 B3 H3 123.2 . . ? B4 B3 H3 122.1 . . ? C1 B4 B3 60.36(7) . . ? C1 B4 B8 107.94(9) . . ? B3 B4 B8 59.97(7) . . ? C1 B4 B5 58.35(6) . . ? B3 B4 B5 106.83(8) . . ? B8 B4 B5 107.63(8) . . ? C1 B4 B9 106.35(8) . . ? B3 B4 B9 107.35(9) . . ? B8 B4 B9 60.05(7) . . ? B5 B4 B9 59.65(6) . . ? C1 B4 H4 122.5 . . ? B3 B4 H4 121.9 . . ? B8 B4 H4 121.4 . . ? B5 B4 H4 122.7 . . ? B9 B4 H4 122.4 . . ? C1 B5 B10 107.85(8) . . ? C1 B5 B6 60.09(6) . . ? B10 B5 B6 59.91(7) . . ? C1 B5 B9 106.95(8) . . ? B10 B5 B9 60.47(7) . . ? B6 B5 B9 107.87(9) . . ? C1 B5 B4 58.53(6) . . ? B10 B5 B4 108.34(8) . . ? B6 B5 B4 107.08(8) . . ? B9 B5 B4 60.21(7) . . ? C1 B5 H5 122.5 . . ? B10 B5 H5 121.3 . . ? B6 B5 H5 121.9 . . ? B9 B5 H5 121.7 . . ? B4 B5 H5 122.2 . . ? C2 B6 C1 62.16(6) . . ? C2 B6 B10 105.26(8) . . ? C1 B6 B10 106.17(8) . . ? C2 B6 B11 58.22(7) . . ? C1 B6 B11 108.77(8) . . ? B10 B6 B11 59.81(7) . . ? C2 B6 B5 107.05(8) . . ? C1 B6 B5 57.97(6) . . ? B10 B6 B5 59.91(7) . . ? B11 B6 B5 108.16(9) . . ? C2 B6 H6 122.6 . . ? C1 B6 H6 121.6 . . ? B10 B6 H6 123.2 . . ? B11 B6 H6 121.6 . . ? B5 B6 H6 122.3 . . ? C2 B7 B3 58.92(7) . . ? C2 B7 B8 106.10(9) . . ? B3 B7 B8 60.22(7) . . ? C2 B7 B11 58.45(7) . . ? B3 B7 B11 107.17(9) . . ? B8 B7 B11 108.20(9) . . ? C2 B7 B12 105.63(9) . . ? B3 B7 B12 108.15(10) . . ? B8 B7 B12 60.44(8) . . ? B11 B7 B12 60.02(8) . . ? C2 B7 H7 124.0 . . ? B3 B7 H7 121.8 . . ? B8 B7 H7 121.6 . . ? B11 B7 H7 122.0 . . ? B12 B7 H7 121.9 . . ? B7 B8 B3 59.77(7) . . ? B7 B8 B4 108.43(9) . . ? B3 B8 B4 60.01(7) . . ? B7 B8 B9 107.91(9) . . ? B3 B8 B9 107.58(8) . . ? B4 B8 B9 60.31(7) . . ? B7 B8 B12 60.03(8) . . ? B3 B8 B12 107.48(10) . . ? B4 B8 B12 108.34(9) . . ? B9 B8 B12 59.78(7) . . ? B7 B8 H8 121.6 . . ? B3 B8 H8 122.2 . . ? B4 B8 H8 121.2 . . ? B9 B8 H8 121.9 . . ? B12 B8 H8 121.8 . . ? B5 B9 B12 108.10(9) . . ? B5 B9 B8 107.72(9) . . ? B12 B9 B8 60.24(8) . . ? B5 B9 B10 59.56(7) . . ? B12 B9 B10 60.09(8) . . ? B8 B9 B10 107.67(10) . . ? B5 B9 B4 60.15(6) . . ? B12 B9 B4 108.18(9) . . ? B8 B9 B4 59.65(7) . . ? B10 B9 B4 107.58(9) . . ? B5 B9 H9 121.8 . . ? B12 B9 H9 121.4 . . ? B8 B9 H9 121.9 . . ? B10 B9 H9 122.1 . . ? B4 B9 H9 121.8 . . ? B11 B10 B5 108.69(8) . . ? B11 B10 B6 60.21(7) . . ? B5 B10 B6 60.17(6) . . ? B11 B10 B12 60.06(8) . . ? B5 B10 B12 108.16(8) . . ? B6 B10 B12 107.93(9) . . ? B11 B10 B9 107.94(9) . . ? B5 B10 B9 59.97(7) . . ? B6 B10 B9 107.69(8) . . ? B12 B10 B9 59.76(8) . . ? B11 B10 H10 121.4 . . ? B5 B10 H10 121.3 . . ? B6 B10 H10 121.8 . . ? B12 B10 H10 121.8 . . ? B9 B10 H10 122.0 . . ? C2 B11 B10 106.01(8) . . ? C2 B11 B6 59.01(6) . . ? B10 B11 B6 59.98(7) . . ? C2 B11 B7 58.47(7) . . ? B10 B11 B7 108.27(10) . . ? B6 B11 B7 107.23(8) . . ? C2 B11 B12 105.75(9) . . ? B10 B11 B12 60.48(8) . . ? B6 B11 B12 108.08(9) . . ? B7 B11 B12 60.15(8) . . ? C2 B11 H11 124.0 . . ? B10 B11 H11 121.7 . . ? B6 B11 H11 121.9 . . ? B7 B11 H11 121.9 . . ? B12 B11 H11 121.9 . . ? B11 B12 B9 107.76(9) . . ? B11 B12 B7 59.83(8) . . ? B9 B12 B7 107.66(9) . . ? B11 B12 B10 59.46(7) . . ? B9 B12 B10 60.14(7) . . ? B7 B12 B10 107.20(9) . . ? B11 B12 B8 107.31(9) . . ? B9 B12 B8 59.97(8) . . ? B7 B12 B8 59.52(8) . . ? B10 B12 B8 107.50(9) . . ? B11 B12 H12 122.1 . . ? B9 B12 H12 121.6 . . ? B7 B12 H12 122.2 . . ? B10 B12 H12 122.1 . . ? B8 B12 H12 122.1 . . ? C9 C4 C5 119.68(10) . . ? C9 C4 P1 121.45(8) . . ? C5 C4 P1 118.54(8) . . ? C6 C5 C4 119.94(10) . . ? C6 C5 H5A 120.0 . . ? C4 C5 H5A 120.0 . . ? C7 C6 C5 119.97(11) . . ? C7 C6 H6A 120.0 . . ? C5 C6 H6A 120.0 . . ? C8 C7 C6 120.40(11) . . ? C8 C7 H7A 119.8 . . ? C6 C7 H7A 119.8 . . ? C7 C8 C9 120.21(11) . . ? C7 C8 H8A 119.9 . . ? C9 C8 H8A 119.9 . . ? C8 C9 C4 119.80(11) . . ? C8 C9 H9A 120.1 . . ? C4 C9 H9A 120.1 . . ? C15 C10 C11 119.91(9) . . ? C15 C10 P1 119.87(7) . . ? C11 C10 P1 119.98(7) . . ? C12 C11 C10 120.04(9) . . ? C12 C11 H11A 120.0 . . ? C10 C11 H11A 120.0 . . ? C13 C12 C11 119.90(10) . . ? C13 C12 H12A 120.1 . . ? C11 C12 H12A 120.1 . . ? C14 C13 C12 120.26(9) . . ? C14 C13 H13 119.9 . . ? C12 C13 H13 119.9 . . ? C13 C14 C15 120.18(9) . . ? C13 C14 H14 119.9 . . ? C15 C14 H14 119.9 . . ? C14 C15 C10 119.69(9) . . ? C14 C15 H15 120.2 . . ? C10 C15 H15 120.2 . . ? C21 C16 C17 119.59(9) . . ? C21 C16 P1 118.80(7) . . ? C17 C16 P1 121.16(8) . . ? C18 C17 C16 120.01(10) . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C17 C18 C19 120.16(10) . . ? C17 C18 H18 119.9 . . ? C19 C18 H18 119.9 . . ? C20 C19 C18 120.12(10) . . ? C20 C19 H19 119.9 . . ? C18 C19 H19 119.9 . . ? C19 C20 C21 120.13(10) . . ? C19 C20 H20 119.9 . . ? C21 C20 H20 119.9 . . ? C20 C21 C16 119.99(10) . . ? C20 C21 H21 120.0 . . ? C16 C21 H21 120.0 . . ? 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 C4 P1 N1 C1 49.11(11) . . . . ? C10 P1 N1 C1 167.84(9) . . . . ? C16 P1 N1 C1 -78.12(11) . . . . ? P1 N1 C1 B5 113.92(10) . . . . ? P1 N1 C1 B4 34.02(16) . . . . ? P1 N1 C1 B6 -175.68(7) . . . . ? P1 N1 C1 B3 -44.09(14) . . . . ? P1 N1 C1 C2 -111.18(10) . . . . ? N1 C1 C2 C3 5.56(12) . . . . ? B5 C1 C2 C3 146.91(9) . . . . ? B4 C1 C2 C3 -146.77(9) . . . . ? B6 C1 C2 C3 107.21(10) . . . . ? B3 C1 C2 C3 -107.81(10) . . . . ? N1 C1 C2 B11 -140.14(9) . . . . ? B5 C1 C2 B11 1.21(11) . . . . ? B4 C1 C2 B11 67.52(10) . . . . ? B6 C1 C2 B11 -38.49(8) . . . . ? B3 C1 C2 B11 106.49(10) . . . . ? N1 C1 C2 B7 151.91(8) . . . . ? B5 C1 C2 B7 -66.74(9) . . . . ? B4 C1 C2 B7 -0.42(10) . . . . ? B6 C1 C2 B7 -106.43(9) . . . . ? B3 C1 C2 B7 38.54(8) . . . . ? N1 C1 C2 B3 113.37(9) . . . . ? B5 C1 C2 B3 -105.28(8) . . . . ? B4 C1 C2 B3 -38.97(8) . . . . ? B6 C1 C2 B3 -144.98(9) . . . . ? N1 C1 C2 B6 -101.65(9) . . . . ? B5 C1 C2 B6 39.70(8) . . . . ? B4 C1 C2 B6 106.01(9) . . . . ? B3 C1 C2 B6 144.98(9) . . . . ? C3 C2 B3 C1 105.66(10) . . . . ? B11 C2 B3 C1 -100.87(9) . . . . ? B7 C2 B3 C1 -138.96(9) . . . . ? B6 C2 B3 C1 -32.20(8) . . . . ? C3 C2 B3 B7 -115.38(11) . . . . ? B11 C2 B3 B7 38.09(9) . . . . ? B6 C2 B3 B7 106.76(10) . . . . ? C1 C2 B3 B7 138.96(9) . . . . ? C3 C2 B3 B8 -154.13(10) . . . . ? B11 C2 B3 B8 -0.66(11) . . . . ? B7 C2 B3 B8 -38.75(8) . . . . ? B6 C2 B3 B8 68.00(10) . . . . ? C1 C2 B3 B8 100.21(9) . . . . ? C3 C2 B3 B4 143.02(10) . . . . ? B11 C2 B3 B4 -63.51(10) . . . . ? B7 C2 B3 B4 -101.60(9) . . . . ? B6 C2 B3 B4 5.15(11) . . . . ? C1 C2 B3 B4 37.36(7) . . . . ? N1 C1 B3 C2 -103.03(10) . . . . ? B5 C1 B3 C2 96.84(8) . . . . ? B4 C1 B3 C2 136.87(8) . . . . ? B6 C1 B3 C2 30.72(8) . . . . ? N1 C1 B3 B7 -139.29(10) . . . . ? B5 C1 B3 B7 60.58(11) . . . . ? B4 C1 B3 B7 100.61(10) . . . . ? B6 C1 B3 B7 -5.54(11) . . . . ? C2 C1 B3 B7 -36.26(8) . . . . ? N1 C1 B3 B8 157.54(9) . . . . ? B5 C1 B3 B8 -2.59(11) . . . . ? B4 C1 B3 B8 37.44(8) . . . . ? B6 C1 B3 B8 -68.72(10) . . . . ? C2 C1 B3 B8 -99.43(9) . . . . ? N1 C1 B3 B4 120.10(10) . . . . ? B5 C1 B3 B4 -40.03(8) . . . . ? B6 C1 B3 B4 -106.16(8) . . . . ? C2 C1 B3 B4 -136.87(8) . . . . ? N1 C1 B4 B3 -110.71(11) . . . . ? B5 C1 B4 B3 137.91(8) . . . . ? B6 C1 B4 B3 98.78(8) . . . . ? C2 C1 B4 B3 37.10(7) . . . . ? N1 C1 B4 B8 -148.57(10) . . . . ? B5 C1 B4 B8 100.04(9) . . . . ? B6 C1 B4 B8 60.92(10) . . . . ? B3 C1 B4 B8 -37.86(8) . . . . ? C2 C1 B4 B8 -0.76(10) . . . . ? N1 C1 B4 B5 111.38(11) . . . . ? B6 C1 B4 B5 -39.12(8) . . . . ? B3 C1 B4 B5 -137.91(8) . . . . ? C2 C1 B4 B5 -100.81(8) . . . . ? N1 C1 B4 B9 148.30(10) . . . . ? B5 C1 B4 B9 36.91(8) . . . . ? B6 C1 B4 B9 -2.21(11) . . . . ? B3 C1 B4 B9 -100.99(9) . . . . ? C2 C1 B4 B9 -63.89(9) . . . . ? C2 B3 B4 C1 -39.26(7) . . . . ? B7 B3 B4 C1 -101.04(9) . . . . ? B8 B3 B4 C1 -137.59(8) . . . . ? C2 B3 B4 B8 98.33(9) . . . . ? C1 B3 B4 B8 137.59(8) . . . . ? B7 B3 B4 B8 36.54(8) . . . . ? C2 B3 B4 B5 -2.67(10) . . . . ? C1 B3 B4 B5 36.59(7) . . . . ? B7 B3 B4 B5 -64.45(10) . . . . ? B8 B3 B4 B5 -100.99(9) . . . . ? C2 B3 B4 B9 60.03(10) . . . . ? C1 B3 B4 B9 99.30(8) . . . . ? B7 B3 B4 B9 -1.75(11) . . . . ? B8 B3 B4 B9 -38.29(8) . . . . ? N1 C1 B5 B10 138.26(9) . . . . ? B4 C1 B5 B10 -100.98(9) . . . . ? B6 C1 B5 B10 37.55(8) . . . . ? B3 C1 B5 B10 -61.56(10) . . . . ? C2 C1 B5 B10 -0.33(10) . . . . ? N1 C1 B5 B6 100.72(10) . . . . ? B4 C1 B5 B6 -138.53(8) . . . . ? B3 C1 B5 B6 -99.11(8) . . . . ? C2 C1 B5 B6 -37.87(7) . . . . ? N1 C1 B5 B9 -158.05(9) . . . . ? B4 C1 B5 B9 -37.29(8) . . . . ? B6 C1 B5 B9 101.24(9) . . . . ? B3 C1 B5 B9 2.13(10) . . . . ? C2 C1 B5 B9 63.36(9) . . . . ? N1 C1 B5 B4 -120.75(10) . . . . ? B6 C1 B5 B4 138.53(8) . . . . ? B3 C1 B5 B4 39.42(8) . . . . ? C2 C1 B5 B4 100.66(8) . . . . ? B3 B4 B5 C1 -37.49(7) . . . . ? B8 B4 B5 C1 -100.59(9) . . . . ? B9 B4 B5 C1 -138.10(9) . . . . ? C1 B4 B5 B10 100.12(9) . . . . ? B3 B4 B5 B10 62.63(10) . . . . ? B8 B4 B5 B10 -0.47(11) . . . . ? B9 B4 B5 B10 -37.98(9) . . . . ? C1 B4 B5 B6 36.91(7) . . . . ? B3 B4 B5 B6 -0.59(10) . . . . ? B8 B4 B5 B6 -63.68(10) . . . . ? B9 B4 B5 B6 -101.19(9) . . . . ? C1 B4 B5 B9 138.10(9) . . . . ? B3 B4 B5 B9 100.60(9) . . . . ? B8 B4 B5 B9 37.51(9) . . . . ? C3 C2 B6 C1 -105.67(10) . . . . ? B11 C2 B6 C1 139.04(9) . . . . ? B7 C2 B6 C1 100.87(9) . . . . ? B3 C2 B6 C1 32.37(8) . . . . ? C3 C2 B6 B10 153.83(9) . . . . ? B11 C2 B6 B10 38.53(8) . . . . ? B7 C2 B6 B10 0.37(11) . . . . ? B3 C2 B6 B10 -68.14(10) . . . . ? C1 C2 B6 B10 -100.50(8) . . . . ? C3 C2 B6 B11 115.29(11) . . . . ? B7 C2 B6 B11 -38.17(9) . . . . ? B3 C2 B6 B11 -106.67(10) . . . . ? C1 C2 B6 B11 -139.04(9) . . . . ? C3 C2 B6 B5 -143.55(9) . . . . ? B11 C2 B6 B5 101.16(9) . . . . ? B7 C2 B6 B5 62.99(10) . . . . ? B3 C2 B6 B5 -5.52(11) . . . . ? C1 C2 B6 B5 -37.88(7) . . . . ? N1 C1 B6 C2 108.07(9) . . . . ? B5 C1 B6 C2 -136.17(8) . . . . ? B4 C1 B6 C2 -96.54(9) . . . . ? B3 C1 B6 C2 -30.58(8) . . . . ? N1 C1 B6 B10 -152.91(8) . . . . ? B5 C1 B6 B10 -37.15(8) . . . . ? B4 C1 B6 B10 2.48(11) . . . . ? B3 C1 B6 B10 68.44(10) . . . . ? C2 C1 B6 B10 99.02(9) . . . . ? N1 C1 B6 B11 144.12(9) . . . . ? B5 C1 B6 B11 -100.12(9) . . . . ? B4 C1 B6 B11 -60.49(11) . . . . ? B3 C1 B6 B11 5.47(11) . . . . ? C2 C1 B6 B11 36.05(8) . . . . ? N1 C1 B6 B5 -115.76(9) . . . . ? B4 C1 B6 B5 39.63(8) . . . . ? B3 C1 B6 B5 105.59(8) . . . . ? C2 C1 B6 B5 136.17(8) . . . . ? C1 B5 B6 C2 39.83(7) . . . . ? B10 B5 B6 C2 -98.07(9) . . . . ? B9 B5 B6 C2 -59.83(10) . . . . ? B4 B5 B6 C2 3.61(10) . . . . ? B10 B5 B6 C1 -137.90(8) . . . . ? B9 B5 B6 C1 -99.66(8) . . . . ? B4 B5 B6 C1 -36.22(7) . . . . ? C1 B5 B6 B10 137.90(8) . . . . ? B9 B5 B6 B10 38.24(8) . . . . ? B4 B5 B6 B10 101.68(9) . . . . ? C1 B5 B6 B11 101.19(8) . . . . ? B10 B5 B6 B11 -36.71(8) . . . . ? B9 B5 B6 B11 1.53(10) . . . . ? B4 B5 B6 B11 64.97(10) . . . . ? C3 C2 B7 B3 105.81(11) . . . . ? B11 C2 B7 B3 -140.75(9) . . . . ? B6 C2 B7 B3 -102.70(9) . . . . ? C1 C2 B7 B3 -37.55(8) . . . . ? C3 C2 B7 B8 144.78(10) . . . . ? B11 C2 B7 B8 -101.78(10) . . . . ? B3 C2 B7 B8 38.97(8) . . . . ? B6 C2 B7 B8 -63.74(10) . . . . ? C1 C2 B7 B8 1.42(10) . . . . ? C3 C2 B7 B11 -113.44(11) . . . . ? B3 C2 B7 B11 140.75(9) . . . . ? B6 C2 B7 B11 38.05(9) . . . . ? C1 C2 B7 B11 103.20(9) . . . . ? C3 C2 B7 B12 -152.12(10) . . . . ? B11 C2 B7 B12 -38.68(9) . . . . ? B3 C2 B7 B12 102.07(10) . . . . ? B6 C2 B7 B12 -0.63(12) . . . . ? C1 C2 B7 B12 64.52(10) . . . . ? C1 B3 B7 C2 37.82(8) . . . . ? B8 B3 B7 C2 135.88(9) . . . . ? B4 B3 B7 C2 99.33(9) . . . . ? C2 B3 B7 B8 -135.88(9) . . . . ? C1 B3 B7 B8 -98.06(9) . . . . ? B4 B3 B7 B8 -36.55(8) . . . . ? C2 B3 B7 B11 -34.36(9) . . . . ? C1 B3 B7 B11 3.46(13) . . . . ? B8 B3 B7 B11 101.52(10) . . . . ? B4 B3 B7 B11 64.97(12) . . . . ? C2 B3 B7 B12 -97.67(10) . . . . ? C1 B3 B7 B12 -59.85(12) . . . . ? B8 B3 B7 B12 38.21(9) . . . . ? B4 B3 B7 B12 1.66(12) . . . . ? C2 B7 B8 B3 -38.36(8) . . . . ? B11 B7 B8 B3 -99.78(9) . . . . ? B12 B7 B8 B3 -137.49(9) . . . . ? C2 B7 B8 B4 -1.87(11) . . . . ? B3 B7 B8 B4 36.49(8) . . . . ? B11 B7 B8 B4 -63.29(11) . . . . ? B12 B7 B8 B4 -101.00(9) . . . . ? C2 B7 B8 B9 61.96(10) . . . . ? B3 B7 B8 B9 100.32(9) . . . . ? B11 B7 B8 B9 0.54(12) . . . . ? B12 B7 B8 B9 -37.17(8) . . . . ? C2 B7 B8 B12 99.13(9) . . . . ? B3 B7 B8 B12 137.49(9) . . . . ? B11 B7 B8 B12 37.71(8) . . . . ? C2 B3 B8 B7 38.03(8) . . . . ? C1 B3 B8 B7 102.86(9) . . . . ? B4 B3 B8 B7 139.35(9) . . . . ? C2 B3 B8 B4 -101.32(9) . . . . ? C1 B3 B8 B4 -36.49(7) . . . . ? B7 B3 B8 B4 -139.35(9) . . . . ? C2 B3 B8 B9 -62.85(11) . . . . ? C1 B3 B8 B9 1.98(11) . . . . ? B7 B3 B8 B9 -100.88(10) . . . . ? B4 B3 B8 B9 38.47(8) . . . . ? C2 B3 B8 B12 0.17(11) . . . . ? C1 B3 B8 B12 65.00(10) . . . . ? B7 B3 B8 B12 -37.86(9) . . . . ? B4 B3 B8 B12 101.49(9) . . . . ? C1 B4 B8 B7 1.64(11) . . . . ? B3 B4 B8 B7 -36.39(8) . . . . ? B5 B4 B8 B7 63.23(11) . . . . ? B9 B4 B8 B7 100.55(10) . . . . ? C1 B4 B8 B3 38.04(8) . . . . ? B5 B4 B8 B3 99.62(9) . . . . ? B9 B4 B8 B3 136.95(9) . . . . ? C1 B4 B8 B9 -98.91(9) . . . . ? B3 B4 B8 B9 -136.95(9) . . . . ? B5 B4 B8 B9 -37.33(8) . . . . ? C1 B4 B8 B12 -61.98(12) . . . . ? B3 B4 B8 B12 -100.02(11) . . . . ? B5 B4 B8 B12 -0.40(12) . . . . ? B9 B4 B8 B12 36.93(9) . . . . ? C1 B5 B9 B12 -64.46(10) . . . . ? B10 B5 B9 B12 36.83(8) . . . . ? B6 B5 B9 B12 -1.16(11) . . . . ? B4 B5 B9 B12 -101.01(9) . . . . ? C1 B5 B9 B8 -0.80(11) . . . . ? B10 B5 B9 B8 100.48(10) . . . . ? B6 B5 B9 B8 62.49(10) . . . . ? B4 B5 B9 B8 -37.35(8) . . . . ? C1 B5 B9 B10 -101.29(9) . . . . ? B6 B5 B9 B10 -37.99(8) . . . . ? B4 B5 B9 B10 -137.83(9) . . . . ? C1 B5 B9 B4 36.55(8) . . . . ? B10 B5 B9 B4 137.83(9) . . . . ? B6 B5 B9 B4 99.84(9) . . . . ? B7 B8 B9 B5 -63.85(11) . . . . ? B3 B8 B9 B5 -0.76(12) . . . . ? B4 B8 B9 B5 37.57(8) . . . . ? B12 B8 B9 B5 -101.13(10) . . . . ? B7 B8 B9 B12 37.28(9) . . . . ? B3 B8 B9 B12 100.37(10) . . . . ? B4 B8 B9 B12 138.70(10) . . . . ? B7 B8 B9 B10 -1.00(11) . . . . ? B3 B8 B9 B10 62.09(11) . . . . ? B4 B8 B9 B10 100.42(9) . . . . ? B12 B8 B9 B10 -38.28(9) . . . . ? B7 B8 B9 B4 -101.42(9) . . . . ? B3 B8 B9 B4 -38.33(8) . . . . ? B12 B8 B9 B4 -138.70(10) . . . . ? C1 B4 B9 B5 -36.33(8) . . . . ? B3 B4 B9 B5 -99.70(9) . . . . ? B8 B4 B9 B5 -137.96(10) . . . . ? C1 B4 B9 B12 64.54(10) . . . . ? B3 B4 B9 B12 1.17(11) . . . . ? B8 B4 B9 B12 -37.09(9) . . . . ? B5 B4 B9 B12 100.87(10) . . . . ? C1 B4 B9 B8 101.62(9) . . . . ? B3 B4 B9 B8 38.26(8) . . . . ? B5 B4 B9 B8 137.96(10) . . . . ? C1 B4 B9 B10 1.05(11) . . . . ? B3 B4 B9 B10 -62.32(10) . . . . ? B8 B4 B9 B10 -100.57(10) . . . . ? B5 B4 B9 B10 37.38(8) . . . . ? C1 B5 B10 B11 -0.61(11) . . . . ? B6 B5 B10 B11 37.02(8) . . . . ? B9 B5 B10 B11 -100.37(10) . . . . ? B4 B5 B10 B11 -62.51(11) . . . . ? C1 B5 B10 B6 -37.62(7) . . . . ? B9 B5 B10 B6 -137.38(9) . . . . ? B4 B5 B10 B6 -99.52(9) . . . . ? C1 B5 B10 B12 63.06(11) . . . . ? B6 B5 B10 B12 100.68(10) . . . . ? B9 B5 B10 B12 -36.70(9) . . . . ? B4 B5 B10 B12 1.16(12) . . . . ? C1 B5 B10 B9 99.76(9) . . . . ? B6 B5 B10 B9 137.38(9) . . . . ? B4 B5 B10 B9 37.86(8) . . . . ? C2 B6 B10 B11 -37.78(8) . . . . ? C1 B6 B10 B11 -102.64(9) . . . . ? B5 B6 B10 B11 -138.92(8) . . . . ? C2 B6 B10 B5 101.14(8) . . . . ? C1 B6 B10 B5 36.28(7) . . . . ? B11 B6 B10 B5 138.92(8) . . . . ? C2 B6 B10 B12 0.06(11) . . . . ? C1 B6 B10 B12 -64.80(10) . . . . ? B11 B6 B10 B12 37.84(9) . . . . ? B5 B6 B10 B12 -101.08(9) . . . . ? C2 B6 B10 B9 63.16(10) . . . . ? C1 B6 B10 B9 -1.70(10) . . . . ? B11 B6 B10 B9 100.95(9) . . . . ? B5 B6 B10 B9 -37.97(8) . . . . ? B5 B9 B10 B11 101.65(9) . . . . ? B12 B9 B10 B11 -37.26(8) . . . . ? B8 B9 B10 B11 1.09(11) . . . . ? B4 B9 B10 B11 64.00(11) . . . . ? B12 B9 B10 B5 -138.91(9) . . . . ? B8 B9 B10 B5 -100.56(9) . . . . ? B4 B9 B10 B5 -37.64(8) . . . . ? B5 B9 B10 B6 38.06(8) . . . . ? B12 B9 B10 B6 -100.84(9) . . . . ? B8 B9 B10 B6 -62.49(10) . . . . ? B4 B9 B10 B6 0.42(11) . . . . ? B5 B9 B10 B12 138.91(9) . . . . ? B8 B9 B10 B12 38.35(8) . . . . ? B4 B9 B10 B12 101.26(10) . . . . ? C3 C2 B11 B10 -144.30(10) . . . . ? B7 C2 B11 B10 101.92(10) . . . . ? B3 C2 B11 B10 64.02(11) . . . . ? B6 C2 B11 B10 -38.78(8) . . . . ? C1 C2 B11 B10 -1.55(11) . . . . ? C3 C2 B11 B6 -105.52(11) . . . . ? B7 C2 B11 B6 140.71(10) . . . . ? B3 C2 B11 B6 102.81(9) . . . . ? C1 C2 B11 B6 37.23(8) . . . . ? C3 C2 B11 B7 113.78(12) . . . . ? B3 C2 B11 B7 -37.90(9) . . . . ? B6 C2 B11 B7 -140.71(10) . . . . ? C1 C2 B11 B7 -103.47(9) . . . . ? C3 C2 B11 B12 152.55(10) . . . . ? B7 C2 B11 B12 38.77(9) . . . . ? B3 C2 B11 B12 0.87(11) . . . . ? B6 C2 B11 B12 -101.93(9) . . . . ? C1 C2 B11 B12 -64.70(10) . . . . ? B5 B10 B11 C2 1.33(12) . . . . ? B6 B10 B11 C2 38.33(8) . . . . ? B12 B10 B11 C2 -99.33(9) . . . . ? B9 B10 B11 C2 -62.20(11) . . . . ? B5 B10 B11 B6 -37.00(8) . . . . ? B12 B10 B11 B6 -137.65(9) . . . . ? B9 B10 B11 B6 -100.52(9) . . . . ? B5 B10 B11 B7 62.76(11) . . . . ? B6 B10 B11 B7 99.76(9) . . . . ? B12 B10 B11 B7 -37.89(8) . . . . ? B9 B10 B11 B7 -0.76(11) . . . . ? B5 B10 B11 B12 100.65(9) . . . . ? B6 B10 B11 B12 137.65(9) . . . . ? B9 B10 B11 B12 37.13(8) . . . . ? C1 B6 B11 C2 -37.75(8) . . . . ? B10 B6 B11 C2 -135.94(9) . . . . ? B5 B6 B11 C2 -99.19(9) . . . . ? C2 B6 B11 B10 135.94(9) . . . . ? C1 B6 B11 B10 98.19(9) . . . . ? B5 B6 B11 B10 36.76(8) . . . . ? C2 B6 B11 B7 34.41(9) . . . . ? C1 B6 B11 B7 -3.34(12) . . . . ? B10 B6 B11 B7 -101.53(11) . . . . ? B5 B6 B11 B7 -64.78(11) . . . . ? C2 B6 B11 B12 97.87(9) . . . . ? C1 B6 B11 B12 60.12(10) . . . . ? B10 B6 B11 B12 -38.07(8) . . . . ? B5 B6 B11 B12 -1.32(11) . . . . ? B3 B7 B11 C2 34.55(9) . . . . ? B8 B7 B11 C2 98.08(9) . . . . ? B12 B7 B11 C2 135.98(9) . . . . ? C2 B7 B11 B10 -97.95(9) . . . . ? B3 B7 B11 B10 -63.39(12) . . . . ? B8 B7 B11 B10 0.14(12) . . . . ? B12 B7 B11 B10 38.04(9) . . . . ? C2 B7 B11 B6 -34.64(8) . . . . ? B3 B7 B11 B6 -0.09(13) . . . . ? B8 B7 B11 B6 63.44(12) . . . . ? B12 B7 B11 B6 101.34(10) . . . . ? C2 B7 B11 B12 -135.98(9) . . . . ? B3 B7 B11 B12 -101.43(11) . . . . ? B8 B7 B11 B12 -37.90(9) . . . . ? C2 B11 B12 B9 62.52(10) . . . . ? B10 B11 B12 B9 -37.25(8) . . . . ? B6 B11 B12 B9 0.59(11) . . . . ? B7 B11 B12 B9 100.50(9) . . . . ? C2 B11 B12 B7 -37.98(8) . . . . ? B10 B11 B12 B7 -137.75(9) . . . . ? B6 B11 B12 B7 -99.90(9) . . . . ? C2 B11 B12 B10 99.77(9) . . . . ? B6 B11 B12 B10 37.85(8) . . . . ? B7 B11 B12 B10 137.75(9) . . . . ? C2 B11 B12 B8 -0.71(11) . . . . ? B10 B11 B12 B8 -100.48(10) . . . . ? B6 B11 B12 B8 -62.63(11) . . . . ? B7 B11 B12 B8 37.27(8) . . . . ? B5 B9 B12 B11 0.35(11) . . . . ? B8 B9 B12 B11 -100.13(10) . . . . ? B10 B9 B12 B11 36.95(8) . . . . ? B4 B9 B12 B11 -63.30(10) . . . . ? B5 B9 B12 B7 63.49(11) . . . . ? B8 B9 B12 B7 -36.99(9) . . . . ? B10 B9 B12 B7 100.09(10) . . . . ? B4 B9 B12 B7 -0.16(12) . . . . ? B5 B9 B12 B10 -36.60(8) . . . . ? B8 B9 B12 B10 -137.08(9) . . . . ? B4 B9 B12 B10 -100.25(9) . . . . ? B5 B9 B12 B8 100.48(9) . . . . ? B10 B9 B12 B8 137.08(9) . . . . ? B4 B9 B12 B8 36.83(8) . . . . ? C2 B7 B12 B11 37.95(8) . . . . ? B3 B7 B12 B11 99.76(10) . . . . ? B8 B7 B12 B11 137.87(9) . . . . ? C2 B7 B12 B9 -62.73(11) . . . . ? B3 B7 B12 B9 -0.92(12) . . . . ? B8 B7 B12 B9 37.19(9) . . . . ? B11 B7 B12 B9 -100.68(10) . . . . ? C2 B7 B12 B10 0.63(12) . . . . ? B3 B7 B12 B10 62.44(12) . . . . ? B8 B7 B12 B10 100.55(10) . . . . ? B11 B7 B12 B10 -37.32(9) . . . . ? C2 B7 B12 B8 -99.92(9) . . . . ? B3 B7 B12 B8 -38.11(8) . . . . ? B11 B7 B12 B8 -137.87(9) . . . . ? B5 B10 B12 B11 -101.55(9) . . . . ? B6 B10 B12 B11 -37.91(8) . . . . ? B9 B10 B12 B11 -138.34(9) . . . . ? B11 B10 B12 B9 138.34(9) . . . . ? B5 B10 B12 B9 36.79(9) . . . . ? B6 B10 B12 B9 100.43(9) . . . . ? B11 B10 B12 B7 37.48(9) . . . . ? B5 B10 B12 B7 -64.07(12) . . . . ? B6 B10 B12 B7 -0.43(12) . . . . ? B9 B10 B12 B7 -100.86(10) . . . . ? B11 B10 B12 B8 100.15(10) . . . . ? B5 B10 B12 B8 -1.40(13) . . . . ? B6 B10 B12 B8 62.24(12) . . . . ? B9 B10 B12 B8 -38.19(9) . . . . ? B7 B8 B12 B11 -37.41(9) . . . . ? B3 B8 B12 B11 0.33(12) . . . . ? B4 B8 B12 B11 63.73(12) . . . . ? B9 B8 B12 B11 100.89(9) . . . . ? B7 B8 B12 B9 -138.30(9) . . . . ? B3 B8 B12 B9 -100.55(9) . . . . ? B4 B8 B12 B9 -37.15(9) . . . . ? B3 B8 B12 B7 37.74(9) . . . . ? B4 B8 B12 B7 101.14(10) . . . . ? B9 B8 B12 B7 138.30(9) . . . . ? B7 B8 B12 B10 -100.03(11) . . . . ? B3 B8 B12 B10 -62.29(12) . . . . ? B4 B8 B12 B10 1.11(13) . . . . ? B9 B8 B12 B10 38.26(9) . . . . ? N1 P1 C4 C9 -99.60(9) . . . . ? C10 P1 C4 C9 142.40(8) . . . . ? C16 P1 C4 C9 31.25(10) . . . . ? N1 P1 C4 C5 73.74(9) . . . . ? C10 P1 C4 C5 -44.27(9) . . . . ? C16 P1 C4 C5 -155.42(8) . . . . ? C9 C4 C5 C6 -0.11(15) . . . . ? P1 C4 C5 C6 -173.56(8) . . . . ? C4 C5 C6 C7 -0.57(17) . . . . ? C5 C6 C7 C8 0.42(18) . . . . ? C6 C7 C8 C9 0.42(18) . . . . ? C7 C8 C9 C4 -1.09(17) . . . . ? C5 C4 C9 C8 0.93(15) . . . . ? P1 C4 C9 C8 174.19(8) . . . . ? N1 P1 C10 C15 15.15(9) . . . . ? C4 P1 C10 C15 141.15(8) . . . . ? C16 P1 C10 C15 -105.89(9) . . . . ? N1 P1 C10 C11 -170.42(8) . . . . ? C4 P1 C10 C11 -44.42(9) . . . . ? C16 P1 C10 C11 68.53(9) . . . . ? C15 C10 C11 C12 0.85(15) . . . . ? P1 C10 C11 C12 -173.58(8) . . . . ? C10 C11 C12 C13 0.51(16) . . . . ? C11 C12 C13 C14 -1.30(16) . . . . ? C12 C13 C14 C15 0.73(16) . . . . ? C13 C14 C15 C10 0.63(15) . . . . ? C11 C10 C15 C14 -1.42(15) . . . . ? P1 C10 C15 C14 173.01(8) . . . . ? N1 P1 C16 C21 -14.59(9) . . . . ? C4 P1 C16 C21 -147.24(8) . . . . ? C10 P1 C16 C21 100.01(8) . . . . ? N1 P1 C16 C17 173.16(8) . . . . ? C4 P1 C16 C17 40.52(9) . . . . ? C10 P1 C16 C17 -72.24(9) . . . . ? C21 C16 C17 C18 -0.16(15) . . . . ? P1 C16 C17 C18 172.02(8) . . . . ? C16 C17 C18 C19 -0.04(16) . . . . ? C17 C18 C19 C20 0.26(16) . . . . ? C18 C19 C20 C21 -0.26(16) . . . . ? C19 C20 C21 C16 0.05(15) . . . . ? C17 C16 C21 C20 0.16(15) . . . . ? P1 C16 C21 C20 -172.21(8) . . . . ? _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 26.50 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.410 _refine_diff_density_min -0.290 _refine_diff_density_rms 0.045 # start Validation Reply Form _vrf_PLAT773_compound_3a ; PROBLEM: Suspect C-C Bond in CIF: C1 -- C2 .. 1.78 Ang. RESPONSE: This is a reasonable ortho-carborane C-C bond length ; # end Validation Reply Form #===END data_compound_3b _database_code_depnum_ccdc_archive 'CCDC 770281' #TrackingRef '- CIF_Combined.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H30 B10 N P' _chemical_formula_sum 'C26 H30 B10 N P' _chemical_formula_weight 495.58 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.641(4) _cell_length_b 11.920(3) _cell_length_c 15.492(4) _cell_angle_alpha 90.00 _cell_angle_beta 92.397(3) _cell_angle_gamma 90.00 _cell_volume 2701.2(13) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9976 _cell_measurement_theta_min 3.75 _cell_measurement_theta_max 29.13 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.40 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.219 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1032 _exptl_absorpt_coefficient_mu 0.120 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9534 _exptl_absorpt_correction_T_max 0.9534 _exptl_absorpt_process_details 'Sadabs (Bruker)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34466 _diffrn_reflns_av_R_equivalents 0.0307 _diffrn_reflns_av_sigmaI/netI 0.0248 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.66 _diffrn_reflns_theta_max 29.18 _reflns_number_total 7235 _reflns_number_gt 6092 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; 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^)+(0.0591P)^2^+0.7958P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7235 _refine_ls_number_parameters 463 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0471 _refine_ls_R_factor_gt 0.0375 _refine_ls_wR_factor_ref 0.1056 _refine_ls_wR_factor_gt 0.0974 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _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 P1 P 0.124289(18) -0.00931(2) 0.235246(18) 0.01535(8) Uani 1 1 d . . . N1 N 0.05008(6) 0.07565(9) 0.26250(6) 0.0224(2) Uani 1 1 d . . . C1 C -0.02215(7) 0.13540(9) 0.22898(7) 0.0173(2) Uani 1 1 d . . . C2 C -0.06555(7) 0.22862(9) 0.30550(7) 0.0160(2) Uani 1 1 d . . . B3 B -0.00781(9) 0.28071(11) 0.21928(8) 0.0197(2) Uani 1 1 d . . . B4 B -0.03881(9) 0.19593(11) 0.12887(8) 0.0208(2) Uani 1 1 d . . . B5 B -0.11286(8) 0.08872(11) 0.16494(8) 0.0191(2) Uani 1 1 d . . . B6 B -0.12628(8) 0.10928(10) 0.27695(8) 0.0179(2) Uani 1 1 d . . . B7 B -0.10757(9) 0.34713(11) 0.25634(9) 0.0216(2) Uani 1 1 d . . . B8 B -0.09316(10) 0.32734(11) 0.14403(9) 0.0236(3) Uani 1 1 d . . . B9 B -0.15925(9) 0.20825(11) 0.11034(9) 0.0207(2) Uani 1 1 d . . . B10 B -0.21320(8) 0.15353(11) 0.20250(9) 0.0208(2) Uani 1 1 d . . . B11 B -0.18155(8) 0.23982(11) 0.29254(9) 0.0207(2) Uani 1 1 d . . . B12 B -0.20181(9) 0.30163(11) 0.18915(9) 0.0237(3) Uani 1 1 d . . . C3 C -0.01717(7) 0.23283(9) 0.39274(7) 0.0168(2) Uani 1 1 d . . . C4 C -0.03821(7) 0.15643(9) 0.45735(7) 0.0195(2) Uani 1 1 d . . . C5 C 0.00608(8) 0.16143(10) 0.53831(8) 0.0223(2) Uani 1 1 d . . . C6 C 0.07155(8) 0.24337(11) 0.55633(8) 0.0238(2) Uani 1 1 d . . . C7 C 0.09190(8) 0.32079(11) 0.49284(8) 0.0257(2) Uani 1 1 d . . . C8 C 0.04773(8) 0.31617(10) 0.41181(8) 0.0217(2) Uani 1 1 d . . . C9 C 0.19076(7) -0.03824(9) 0.33355(7) 0.0171(2) Uani 1 1 d . . . C10 C 0.18152(7) 0.03066(10) 0.40567(7) 0.0200(2) Uani 1 1 d . . . C11 C 0.23253(8) 0.00894(11) 0.48164(8) 0.0229(2) Uani 1 1 d . . . C12 C 0.29248(8) -0.08115(11) 0.48605(8) 0.0242(2) Uani 1 1 d . . . C13 C 0.30263(8) -0.14918(11) 0.41427(8) 0.0257(2) Uani 1 1 d . . . C14 C 0.25190(8) -0.12828(10) 0.33818(8) 0.0223(2) Uani 1 1 d . . . C15 C 0.20553(7) 0.03540(9) 0.15704(7) 0.0178(2) Uani 1 1 d . . . C16 C 0.29223(8) 0.07304(10) 0.18545(8) 0.0222(2) Uani 1 1 d . . . C17 C 0.35455(8) 0.10989(11) 0.12628(9) 0.0266(3) Uani 1 1 d . . . C18 C 0.33093(9) 0.10968(11) 0.03855(8) 0.0267(3) Uani 1 1 d . . . C19 C 0.24477(8) 0.07298(10) 0.00972(8) 0.0245(2) Uani 1 1 d . . . C20 C 0.18223(8) 0.03564(10) 0.06846(7) 0.0205(2) Uani 1 1 d . . . C21 C 0.07989(7) -0.14214(9) 0.19538(7) 0.0172(2) Uani 1 1 d . . . C22 C 0.12942(8) -0.21252(9) 0.14201(8) 0.0207(2) Uani 1 1 d . . . C23 C 0.09317(9) -0.31585(10) 0.11613(8) 0.0249(2) Uani 1 1 d . . . C24 C 0.00847(9) -0.34947(11) 0.14363(9) 0.0276(3) Uani 1 1 d . . . C25 C -0.04115(8) -0.28013(11) 0.19639(9) 0.0261(2) Uani 1 1 d . . . C26 C -0.00573(7) -0.17664(10) 0.22230(7) 0.0206(2) Uani 1 1 d . . . H4 H -0.0831(10) 0.1012(13) 0.4464(10) 0.027(4) Uiso 1 1 d . . . H7B H -0.0982(10) 0.4264(13) 0.2911(10) 0.031(4) Uiso 1 1 d . . . H12 H 0.3284(11) -0.0962(13) 0.5374(10) 0.029(4) Uiso 1 1 d . . . H12B H -0.2618(10) 0.3558(13) 0.1772(10) 0.027(4) Uiso 1 1 d . . . H6 H 0.1031(10) 0.2470(13) 0.6134(10) 0.028(4) Uiso 1 1 d . . . H5B H -0.1082(10) 0.0035(12) 0.1422(9) 0.022(4) Uiso 1 1 d . . . H24 H -0.0168(11) -0.4229(15) 0.1265(11) 0.038(4) Uiso 1 1 d . . . H10 H 0.1418(10) 0.0929(13) 0.4028(10) 0.026(4) Uiso 1 1 d . . . H20 H 0.1225(11) 0.0095(13) 0.0465(10) 0.027(4) Uiso 1 1 d . . . H8 H 0.0618(10) 0.3695(13) 0.3682(10) 0.025(4) Uiso 1 1 d . . . H11B H -0.2165(10) 0.2524(13) 0.3494(9) 0.026(4) Uiso 1 1 d . . . H10B H -0.2785(10) 0.1085(12) 0.1978(9) 0.024(4) Uiso 1 1 d . . . H6B H -0.1264(10) 0.0401(13) 0.3204(9) 0.023(4) Uiso 1 1 d . . . H9B H -0.1901(10) 0.2007(12) 0.0466(10) 0.025(4) Uiso 1 1 d . . . H3B H 0.0592(10) 0.3126(13) 0.2317(9) 0.025(4) Uiso 1 1 d . . . H7 H 0.1374(11) 0.3818(14) 0.5033(10) 0.032(4) Uiso 1 1 d . . . H18 H 0.3740(11) 0.1340(13) -0.0015(10) 0.031(4) Uiso 1 1 d . . . H26 H -0.0404(10) -0.1268(12) 0.2582(9) 0.022(3) Uiso 1 1 d . . . H22 H 0.1888(10) -0.1896(13) 0.1246(10) 0.030(4) Uiso 1 1 d . . . H25 H -0.0991(11) -0.3021(14) 0.2140(11) 0.036(4) Uiso 1 1 d . . . H8B H -0.0803(11) 0.3985(14) 0.1013(11) 0.038(4) Uiso 1 1 d . . . H5 H -0.0088(11) 0.1057(14) 0.5810(10) 0.033(4) Uiso 1 1 d . . . H16 H 0.3099(10) 0.0732(13) 0.2469(10) 0.028(4) Uiso 1 1 d . . . H14 H 0.2592(11) -0.1780(13) 0.2875(10) 0.032(4) Uiso 1 1 d . . . H23 H 0.1262(11) -0.3616(15) 0.0793(11) 0.037(4) Uiso 1 1 d . . . H19 H 0.2277(11) 0.0741(14) -0.0519(11) 0.035(4) Uiso 1 1 d . . . H17 H 0.4159(11) 0.1339(14) 0.1477(10) 0.033(4) Uiso 1 1 d . . . H13 H 0.3436(12) -0.2128(15) 0.4168(11) 0.042(5) Uiso 1 1 d . . . H11 H 0.2254(10) 0.0582(13) 0.5278(11) 0.029(4) Uiso 1 1 d . . . H4B H 0.0117(10) 0.1781(13) 0.0797(10) 0.028(4) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 P1 0.01471(13) 0.01630(13) 0.01505(14) -0.00184(9) 0.00089(9) 0.00083(9) N1 0.0205(4) 0.0270(5) 0.0194(5) -0.0060(4) -0.0030(4) 0.0078(4) C1 0.0170(4) 0.0184(5) 0.0164(5) -0.0029(4) 0.0006(4) 0.0014(4) C2 0.0155(4) 0.0152(5) 0.0175(5) -0.0015(4) 0.0010(4) 0.0006(4) B3 0.0217(6) 0.0203(6) 0.0172(6) 0.0009(4) 0.0014(4) -0.0031(4) B4 0.0210(6) 0.0246(6) 0.0167(6) -0.0003(5) 0.0003(4) -0.0013(5) B5 0.0197(5) 0.0193(6) 0.0180(6) -0.0023(4) -0.0027(4) 0.0005(4) B6 0.0169(5) 0.0175(5) 0.0191(6) -0.0015(4) -0.0001(4) -0.0018(4) B7 0.0249(6) 0.0170(6) 0.0225(6) -0.0001(5) -0.0033(5) 0.0030(5) B8 0.0302(6) 0.0196(6) 0.0208(6) 0.0033(5) -0.0033(5) -0.0012(5) B9 0.0208(6) 0.0210(6) 0.0200(6) 0.0003(5) -0.0027(5) 0.0014(4) B10 0.0170(5) 0.0240(6) 0.0213(6) -0.0020(5) -0.0014(4) 0.0005(5) B11 0.0159(5) 0.0239(6) 0.0222(6) -0.0034(5) 0.0000(4) 0.0031(4) B12 0.0243(6) 0.0226(6) 0.0239(7) -0.0017(5) -0.0047(5) 0.0061(5) C3 0.0161(4) 0.0168(5) 0.0177(5) -0.0024(4) 0.0007(4) 0.0015(4) C4 0.0200(5) 0.0195(5) 0.0191(5) -0.0013(4) 0.0023(4) -0.0011(4) C5 0.0238(5) 0.0249(6) 0.0182(5) 0.0008(4) 0.0024(4) 0.0009(4) C6 0.0222(5) 0.0302(6) 0.0188(6) -0.0028(4) -0.0022(4) 0.0010(4) C7 0.0249(5) 0.0275(6) 0.0243(6) -0.0030(5) -0.0028(4) -0.0064(5) C8 0.0229(5) 0.0211(5) 0.0212(6) -0.0008(4) 0.0002(4) -0.0032(4) C9 0.0154(4) 0.0182(5) 0.0176(5) 0.0006(4) 0.0009(4) -0.0008(4) C10 0.0181(5) 0.0227(5) 0.0192(5) -0.0014(4) 0.0010(4) 0.0013(4) C11 0.0214(5) 0.0297(6) 0.0176(5) -0.0014(4) 0.0008(4) -0.0026(4) C12 0.0211(5) 0.0290(6) 0.0221(6) 0.0075(5) -0.0031(4) -0.0031(4) C13 0.0238(5) 0.0229(6) 0.0300(6) 0.0053(5) -0.0025(5) 0.0030(4) C14 0.0222(5) 0.0200(5) 0.0245(6) -0.0008(4) 0.0006(4) 0.0022(4) C15 0.0186(5) 0.0151(5) 0.0198(5) -0.0005(4) 0.0026(4) -0.0010(4) C16 0.0228(5) 0.0209(5) 0.0229(6) 0.0001(4) -0.0005(4) -0.0051(4) C17 0.0232(5) 0.0258(6) 0.0310(7) 0.0011(5) 0.0016(5) -0.0077(5) C18 0.0288(6) 0.0243(6) 0.0277(6) 0.0017(5) 0.0089(5) -0.0067(5) C19 0.0302(6) 0.0240(6) 0.0197(6) -0.0005(4) 0.0044(5) -0.0038(5) C20 0.0218(5) 0.0199(5) 0.0198(5) -0.0007(4) 0.0013(4) -0.0014(4) C21 0.0178(5) 0.0179(5) 0.0157(5) -0.0001(4) 0.0001(4) -0.0014(4) C22 0.0214(5) 0.0199(5) 0.0208(5) -0.0022(4) 0.0026(4) -0.0005(4) C23 0.0299(6) 0.0208(5) 0.0239(6) -0.0056(4) 0.0000(5) 0.0017(5) C24 0.0312(6) 0.0202(5) 0.0306(7) -0.0015(5) -0.0064(5) -0.0057(5) C25 0.0222(5) 0.0253(6) 0.0308(7) 0.0027(5) -0.0001(5) -0.0060(4) C26 0.0194(5) 0.0225(5) 0.0200(5) 0.0018(4) 0.0019(4) -0.0007(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag P1 N1 1.5564(10) . ? P1 C9 1.8060(12) . ? P1 C21 1.8104(12) . ? P1 C15 1.8130(11) . ? N1 C1 1.3599(14) . ? C1 B5 1.7168(17) . ? C1 B4 1.7187(17) . ? C1 B6 1.7516(16) . ? C1 B3 1.7521(17) . ? C1 C2 1.7625(15) . ? C2 C3 1.5003(15) . ? C2 B11 1.7070(17) . ? C2 B7 1.7073(17) . ? C2 B6 1.7253(16) . ? C2 B3 1.7259(17) . ? B3 B8 1.7628(19) . ? B3 B4 1.7707(19) . ? B3 B7 1.7776(19) . ? B3 H3B 1.062(15) . ? B4 B8 1.777(2) . ? B4 B9 1.7806(19) . ? B4 B5 1.7808(19) . ? B4 H4B 1.104(15) . ? B5 B6 1.7715(19) . ? B5 B9 1.7772(18) . ? B5 B10 1.7790(18) . ? B5 H5B 1.078(14) . ? B6 B10 1.7621(18) . ? B6 B11 1.7751(18) . ? B6 H6B 1.065(15) . ? B7 B8 1.777(2) . ? B7 B12 1.778(2) . ? B7 B11 1.7818(19) . ? B7 H7B 1.093(16) . ? B8 B9 1.7837(19) . ? B8 B12 1.790(2) . ? B8 H8B 1.097(17) . ? B9 B12 1.7837(19) . ? B9 B10 1.7839(19) . ? B9 H9B 1.072(15) . ? B10 B11 1.7789(19) . ? B10 B12 1.786(2) . ? B10 H10B 1.096(14) . ? B11 B12 1.777(2) . ? B11 H11B 1.048(15) . ? B12 H12B 1.099(15) . ? C3 C4 1.3970(15) . ? C3 C8 1.3977(15) . ? C4 C5 1.3890(16) . ? C4 H4 0.940(15) . ? C5 C6 1.3886(17) . ? C5 H5 0.968(17) . ? C6 C7 1.3901(18) . ? C6 H6 0.981(15) . ? C7 C8 1.3888(17) . ? C7 H7 0.995(16) . ? C8 H8 0.956(15) . ? C9 C14 1.3975(15) . ? C9 C10 1.3977(16) . ? C10 C11 1.3915(17) . ? C10 H10 0.943(16) . ? C11 C12 1.3868(18) . ? C11 H11 0.934(16) . ? C12 C13 1.3893(19) . ? C12 H12 0.952(16) . ? C13 C14 1.3893(17) . ? C13 H13 0.966(18) . ? C14 H14 0.993(16) . ? C15 C16 1.3998(15) . ? C15 C20 1.4002(16) . ? C16 C17 1.3912(17) . ? C16 H16 0.976(16) . ? C17 C18 1.3883(19) . ? C17 H17 0.987(16) . ? C18 C19 1.3910(18) . ? C18 H18 0.949(16) . ? C19 C20 1.3908(16) . ? C19 H19 0.977(17) . ? C20 H20 0.977(16) . ? C21 C26 1.3994(15) . ? C21 C22 1.4012(15) . ? C22 C23 1.3934(16) . ? C22 H22 0.961(15) . ? C23 C24 1.3872(18) . ? C23 H23 0.938(17) . ? C24 C25 1.3887(19) . ? C24 H24 0.983(17) . ? C25 C26 1.3908(17) . ? C25 H25 0.939(17) . ? C26 H26 0.971(15) . ? 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 N1 P1 C9 104.66(5) . . ? N1 P1 C21 114.64(5) . . ? C9 P1 C21 107.09(5) . . ? N1 P1 C15 118.35(6) . . ? C9 P1 C15 105.92(5) . . ? C21 P1 C15 105.39(5) . . ? C1 N1 P1 141.05(9) . . ? N1 C1 B5 128.41(10) . . ? N1 C1 B4 130.03(9) . . ? B5 C1 B4 62.44(7) . . ? N1 C1 B6 114.94(9) . . ? B5 C1 B6 61.42(7) . . ? B4 C1 B6 111.36(8) . . ? N1 C1 B3 117.16(9) . . ? B5 C1 B3 111.30(8) . . ? B4 C1 B3 61.34(7) . . ? B6 C1 B3 108.76(8) . . ? N1 C1 C2 111.71(9) . . ? B5 C1 C2 107.52(8) . . ? B4 C1 C2 107.49(8) . . ? B6 C1 C2 58.81(6) . . ? B3 C1 C2 58.82(6) . . ? C3 C2 B11 122.22(9) . . ? C3 C2 B7 121.46(9) . . ? B11 C2 B7 62.91(7) . . ? C3 C2 B6 118.51(9) . . ? B11 C2 B6 62.28(7) . . ? B7 C2 B6 113.31(9) . . ? C3 C2 B3 117.20(9) . . ? B11 C2 B3 113.45(9) . . ? B7 C2 B3 62.36(7) . . ? B6 C2 B3 111.23(8) . . ? C3 C2 C1 117.19(8) . . ? B11 C2 C1 110.80(8) . . ? B7 C2 C1 110.79(8) . . ? B6 C2 C1 60.28(7) . . ? B3 C2 C1 60.29(7) . . ? C2 B3 C1 60.89(6) . . ? C2 B3 B8 105.58(9) . . ? C1 B3 B8 106.52(9) . . ? C2 B3 B4 106.80(9) . . ? C1 B3 B4 58.40(7) . . ? B8 B3 B4 60.38(8) . . ? C2 B3 B7 58.31(7) . . ? C1 B3 B7 108.03(9) . . ? B8 B3 B7 60.26(8) . . ? B4 B3 B7 108.83(9) . . ? C2 B3 H3B 117.8(8) . . ? C1 B3 H3B 116.8(8) . . ? B8 B3 H3B 129.1(8) . . ? B4 B3 H3B 123.5(8) . . ? B7 B3 H3B 123.2(8) . . ? C1 B4 B3 60.26(7) . . ? C1 B4 B8 107.36(9) . . ? B3 B4 B8 59.59(8) . . ? C1 B4 B9 106.40(9) . . ? B3 B4 B9 107.44(9) . . ? B8 B4 B9 60.18(7) . . ? C1 B4 B5 58.73(7) . . ? B3 B4 B5 107.50(9) . . ? B8 B4 B5 108.02(9) . . ? B9 B4 B5 59.87(7) . . ? C1 B4 H4B 117.9(8) . . ? B3 B4 H4B 119.9(8) . . ? B8 B4 H4B 125.3(8) . . ? B9 B4 H4B 126.3(8) . . ? B5 B4 H4B 120.8(8) . . ? C1 B5 B6 60.26(7) . . ? C1 B5 B9 106.63(9) . . ? B6 B5 B9 107.42(9) . . ? C1 B5 B10 107.43(9) . . ? B6 B5 B10 59.51(7) . . ? B9 B5 B10 60.21(7) . . ? C1 B5 B4 58.83(7) . . ? B6 B5 B4 107.58(9) . . ? B9 B5 B4 60.06(7) . . ? B10 B5 B4 108.23(9) . . ? C1 B5 H5B 115.8(8) . . ? B6 B5 H5B 117.5(8) . . ? B9 B5 H5B 128.9(8) . . ? B10 B5 H5B 125.5(8) . . ? B4 B5 H5B 121.7(8) . . ? C2 B6 C1 60.91(6) . . ? C2 B6 B10 105.74(9) . . ? C1 B6 B10 106.66(9) . . ? C2 B6 B5 106.74(8) . . ? C1 B6 B5 58.32(7) . . ? B10 B6 B5 60.46(7) . . ? C2 B6 B11 58.35(7) . . ? C1 B6 B11 108.17(9) . . ? B10 B6 B11 60.38(7) . . ? B5 B6 B11 108.93(9) . . ? C2 B6 H6B 119.4(8) . . ? C1 B6 H6B 115.5(8) . . ? B10 B6 H6B 128.7(8) . . ? B5 B6 H6B 121.0(8) . . ? B11 B6 H6B 125.5(8) . . ? C2 B7 B8 105.76(9) . . ? C2 B7 B3 59.33(7) . . ? B8 B7 B3 59.46(7) . . ? C2 B7 B12 105.37(9) . . ? B8 B7 B12 60.48(8) . . ? B3 B7 B12 107.64(9) . . ? C2 B7 B11 58.53(7) . . ? B8 B7 B11 108.15(9) . . ? B3 B7 B11 107.48(9) . . ? B12 B7 B11 59.88(8) . . ? C2 B7 H7B 117.4(8) . . ? B8 B7 H7B 125.4(8) . . ? B3 B7 H7B 117.1(8) . . ? B12 B7 H7B 129.1(8) . . ? B11 B7 H7B 122.1(8) . . ? B3 B8 B4 60.03(7) . . ? B3 B8 B7 60.28(7) . . ? B4 B8 B7 108.57(9) . . ? B3 B8 B9 107.66(9) . . ? B4 B8 B9 60.01(8) . . ? B7 B8 B9 107.87(9) . . ? B3 B8 B12 107.73(9) . . ? B4 B8 B12 108.10(9) . . ? B7 B8 B12 59.78(8) . . ? B9 B8 B12 59.87(8) . . ? B3 B8 H8B 120.5(9) . . ? B4 B8 H8B 120.9(9) . . ? B7 B8 H8B 121.2(9) . . ? B9 B8 H8B 122.9(9) . . ? B12 B8 H8B 123.1(9) . . ? B5 B9 B4 60.07(7) . . ? B5 B9 B8 107.88(9) . . ? B4 B9 B8 59.81(8) . . ? B5 B9 B12 108.18(9) . . ? B4 B9 B12 108.24(9) . . ? B8 B9 B12 60.25(8) . . ? B5 B9 B10 59.94(7) . . ? B4 B9 B10 108.03(9) . . ? B8 B9 B10 108.05(9) . . ? B12 B9 B10 60.09(8) . . ? B5 B9 H9B 120.6(8) . . ? B4 B9 H9B 121.2(8) . . ? B8 B9 H9B 122.6(8) . . ? B12 B9 H9B 122.4(8) . . ? B10 B9 H9B 121.5(8) . . ? B6 B10 B11 60.17(7) . . ? B6 B10 B5 60.03(7) . . ? B11 B10 B5 108.42(9) . . ? B6 B10 B9 107.55(9) . . ? B11 B10 B9 107.86(9) . . ? B5 B10 B9 59.84(7) . . ? B6 B10 B12 107.65(9) . . ? B11 B10 B12 59.79(8) . . ? B5 B10 B12 107.99(9) . . ? B9 B10 B12 59.95(8) . . ? B6 B10 H10B 120.1(8) . . ? B11 B10 H10B 122.2(8) . . ? B5 B10 H10B 119.7(8) . . ? B9 B10 H10B 122.7(8) . . ? B12 B10 H10B 124.2(8) . . ? C2 B11 B6 59.36(7) . . ? C2 B11 B12 105.43(9) . . ? B6 B11 B12 107.50(9) . . ? C2 B11 B10 105.79(8) . . ? B6 B11 B10 59.45(7) . . ? B12 B11 B10 60.31(8) . . ? C2 B11 B7 58.55(7) . . ? B6 B11 B7 107.45(9) . . ? B12 B11 B7 59.95(8) . . ? B10 B11 B7 108.07(9) . . ? C2 B11 H11B 115.5(8) . . ? B6 B11 H11B 118.8(8) . . ? B12 B11 H11B 129.0(8) . . ? B10 B11 H11B 128.4(8) . . ? B7 B11 H11B 119.1(8) . . ? B11 B12 B7 60.17(7) . . ? B11 B12 B9 107.96(9) . . ? B7 B12 B9 107.84(9) . . ? B11 B12 B10 59.91(8) . . ? B7 B12 B10 107.92(9) . . ? B9 B12 B10 59.96(7) . . ? B11 B12 B8 107.79(9) . . ? B7 B12 B8 59.74(8) . . ? B9 B12 B8 59.87(8) . . ? B10 B12 B8 107.65(9) . . ? B11 B12 H12B 119.9(8) . . ? B7 B12 H12B 121.0(8) . . ? B9 B12 H12B 123.4(8) . . ? B10 B12 H12B 121.5(8) . . ? B8 B12 H12B 123.3(8) . . ? C4 C3 C8 118.69(10) . . ? C4 C3 C2 120.91(10) . . ? C8 C3 C2 120.36(10) . . ? C5 C4 C3 120.69(10) . . ? C5 C4 H4 119.3(9) . . ? C3 C4 H4 120.0(9) . . ? C6 C5 C4 120.26(11) . . ? C6 C5 H5 121.2(9) . . ? C4 C5 H5 118.5(10) . . ? C5 C6 C7 119.42(11) . . ? C5 C6 H6 120.5(9) . . ? C7 C6 H6 120.1(9) . . ? C8 C7 C6 120.52(11) . . ? C8 C7 H7 117.4(9) . . ? C6 C7 H7 122.1(9) . . ? C7 C8 C3 120.39(11) . . ? C7 C8 H8 120.4(9) . . ? C3 C8 H8 119.2(9) . . ? C14 C9 C10 119.57(10) . . ? C14 C9 P1 120.75(9) . . ? C10 C9 P1 119.67(8) . . ? C11 C10 C9 120.02(11) . . ? C11 C10 H10 119.7(9) . . ? C9 C10 H10 120.3(9) . . ? C12 C11 C10 120.13(11) . . ? C12 C11 H11 122.7(10) . . ? C10 C11 H11 117.2(10) . . ? C11 C12 C13 120.08(11) . . ? C11 C12 H12 120.9(10) . . ? C13 C12 H12 119.0(10) . . ? C12 C13 C14 120.21(11) . . ? C12 C13 H13 120.8(10) . . ? C14 C13 H13 119.0(10) . . ? C13 C14 C9 119.99(11) . . ? C13 C14 H14 119.5(9) . . ? C9 C14 H14 120.5(9) . . ? C16 C15 C20 119.21(10) . . ? C16 C15 P1 119.72(9) . . ? C20 C15 P1 121.05(8) . . ? C17 C16 C15 120.34(11) . . ? C17 C16 H16 119.1(9) . . ? C15 C16 H16 120.5(9) . . ? C18 C17 C16 120.07(11) . . ? C18 C17 H17 121.1(9) . . ? C16 C17 H17 118.8(9) . . ? C17 C18 C19 120.02(11) . . ? C17 C18 H18 119.6(9) . . ? C19 C18 H18 120.4(9) . . ? C20 C19 C18 120.23(11) . . ? C20 C19 H19 119.7(10) . . ? C18 C19 H19 120.1(10) . . ? C19 C20 C15 120.12(11) . . ? C19 C20 H20 118.7(9) . . ? C15 C20 H20 121.2(9) . . ? C26 C21 C22 119.48(10) . . ? C26 C21 P1 117.95(8) . . ? C22 C21 P1 122.53(8) . . ? C23 C22 C21 119.92(11) . . ? C23 C22 H22 120.6(9) . . ? C21 C22 H22 119.5(9) . . ? C24 C23 C22 120.10(11) . . ? C24 C23 H23 120.6(10) . . ? C22 C23 H23 119.3(10) . . ? C23 C24 C25 120.35(11) . . ? C23 C24 H24 120.4(10) . . ? C25 C24 H24 119.2(10) . . ? C24 C25 C26 119.99(11) . . ? C24 C25 H25 120.4(10) . . ? C26 C25 H25 119.6(10) . . ? C25 C26 C21 120.16(11) . . ? C25 C26 H26 120.7(8) . . ? C21 C26 H26 119.1(9) . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 29.18 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.464 _refine_diff_density_min -0.303 _refine_diff_density_rms 0.050 # start Validation Reply Form _vrf_PLAT773_compound_3b ; PROBLEM: Suspect C-C Bond in CIF: C1 -- C2 .. 1.76 Ang. RESPONSE: This is a reasonable ortho-carborane C-C bond length ; # end Validation Reply Form