#------------------------------------------------------------------------------ #$Date: 2016-03-21 00:21:50 +0100 (Mon, 21 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/15/4001509.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4001509 loop_ _publ_author_name 'Wei, Xiaolan' 'Carroll, Patrick J.' 'Sneddon, Larry G.' _publ_section_title ; Ruthenium-Catalyzed Ring-Opening Polymerization Syntheses of Poly(organodecaboranes):  New Single-Source Boron-Carbide Precursors ; _journal_issue 5 _journal_name_full 'Chemistry of Materials' _journal_page_first 1113 _journal_paper_doi 10.1021/cm0524603 _journal_volume 18 _journal_year 2006 _chemical_formula_sum 'C7 H36 B20' _chemical_formula_weight 336.56 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 90.056(1) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 12.1819(2) _cell_length_b 15.9470(3) _cell_length_c 11.0751(2) _cell_measurement_temperature 200(2) _cell_volume 2151.50(7) _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_structure_solution 'SIR92 (Altomare, 1993)' _diffrn_ambient_temperature 200(2) _diffrn_measurement_device 'image plate area detector' _diffrn_measurement_device_type 'Rigaku R-AXIS IIc' _diffrn_measurement_method 'phi oscillations' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'rotating anode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0523 _diffrn_reflns_av_sigmaI/netI 0.0342 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 16287 _diffrn_reflns_theta_max 25.35 _diffrn_reflns_theta_min 2.55 _exptl_absorpt_coefficient_mu 0.044 _exptl_absorpt_correction_type none _exptl_crystal_density_diffrn 1.039 _exptl_crystal_F_000 712 _exptl_crystal_size_max 0.36 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.148 _refine_diff_density_min -0.177 _refine_diff_density_rms 0.034 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.131 _refine_ls_goodness_of_fit_obs 1.133 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 395 _refine_ls_number_reflns 3866 _refine_ls_number_restraints 92 _refine_ls_restrained_S_all 1.161 _refine_ls_restrained_S_obs 1.166 _refine_ls_R_factor_all 0.0798 _refine_ls_R_factor_obs 0.0707 _refine_ls_shift/esd_max -0.010 _refine_ls_shift/esd_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+1.1536P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1464 _refine_ls_wR_factor_obs 0.1393 _reflns_number_observed 3517 _reflns_number_total 3866 _reflns_observed_criterion >2sigma(I) _cod_data_source_file cm0524603si20051104_125740.cif _cod_data_source_block UP3193 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+1.1536P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+1.1536P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'P 21/c ' _cod_database_code 4001509 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 C2 0.071(2) 0.0332(15) 0.033(2) -0.0037(13) 0.009(2) 0.0027(14) C5 0.092(3) 0.036(2) 0.039(2) 0.0050(14) 0.017(2) 0.008(2) C1 0.066(5) 0.040(4) 0.050(4) -0.004(3) 0.001(4) -0.008(4) C3 0.076(5) 0.037(4) 0.059(5) -0.004(4) 0.004(4) 0.018(4) C4 0.048(3) 0.041(4) 0.067(5) -0.005(3) 0.020(4) -0.007(3) C6 0.049(4) 0.041(3) 0.079(5) -0.006(4) 0.007(4) -0.003(3) C7 0.087(6) 0.047(5) 0.038(4) -0.014(4) -0.003(5) 0.014(5) C1' 0.067(5) 0.031(4) 0.097(8) 0.009(6) -0.003(7) -0.009(4) C3' 0.071(6) 0.031(4) 0.165(12) -0.007(7) 0.029(7) -0.009(4) C4' 0.044(4) 0.035(4) 0.103(7) -0.029(5) -0.037(5) 0.007(3) C6' 0.120(7) 0.026(3) 0.089(6) -0.019(4) -0.073(5) 0.013(4) C7' 0.107(8) 0.055(6) 0.054(5) 0.037(5) 0.042(5) 0.048(6) B1 0.049(2) 0.049(2) 0.033(2) 0.006(2) -0.008(2) -0.002(2) B2 0.054(2) 0.039(2) 0.027(2) -0.0026(14) 0.003(2) -0.005(2) B3 0.043(2) 0.041(2) 0.039(2) 0.006(2) 0.005(2) -0.002(2) B4 0.053(2) 0.041(2) 0.040(2) 0.008(2) -0.005(2) 0.004(2) B5 0.051(2) 0.047(2) 0.047(2) 0.008(2) -0.006(2) -0.010(2) B6 0.053(2) 0.035(2) 0.030(2) -0.0031(14) 0.003(2) -0.004(2) B7 0.046(2) 0.036(2) 0.043(2) 0.0009(15) 0.000(2) 0.002(2) B8 0.055(2) 0.034(2) 0.047(2) 0.006(2) -0.010(2) 0.001(2) B9 0.068(3) 0.043(2) 0.046(2) 0.006(2) 0.000(2) 0.020(2) B10 0.050(2) 0.055(2) 0.055(2) 0.016(2) 0.006(2) 0.009(2) B1' 0.042(2) 0.048(2) 0.032(2) -0.005(2) 0.0038(15) 0.001(2) B2' 0.046(2) 0.040(2) 0.032(2) 0.0009(14) 0.0033(15) 0.0042(15) B3' 0.044(2) 0.040(2) 0.036(2) -0.0079(15) 0.005(2) -0.001(2) B4' 0.046(2) 0.039(2) 0.041(2) -0.002(2) 0.003(2) 0.0080(15) B5' 0.047(2) 0.046(2) 0.039(2) -0.002(2) 0.006(2) -0.006(2) B6' 0.054(2) 0.038(2) 0.032(2) 0.0056(14) 0.004(2) 0.002(2) B7' 0.044(2) 0.038(2) 0.037(2) 0.0027(15) 0.006(2) 0.0044(15) B8' 0.056(2) 0.031(2) 0.044(2) 0.0004(15) 0.011(2) 0.0012(15) B9' 0.059(2) 0.047(2) 0.043(2) 0.004(2) 0.001(2) 0.016(2) B10' 0.041(2) 0.057(2) 0.042(2) -0.005(2) 0.003(2) 0.005(2) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group C2 C 0.2897(3) -0.0920(2) 0.0501(3) 0.0459(8) Uani 1 d DU . H2 H 0.3202(3) -0.0839(2) -0.0308(3) 0.061 Uiso 0.535(6) calc PR 1 H2' H 0.2875(3) -0.0900(2) -0.0383(3) 0.061 Uiso 0.465(6) calc PR 2 C5 C 0.2276(3) 0.0848(2) 0.0521(3) 0.0557(9) Uani 1 d DU . H5 H 0.2084(3) 0.0801(2) -0.0336(3) 0.074 Uiso 0.535(6) calc PR 1 H5' H 0.2774(3) 0.0935(2) -0.0162(3) 0.074 Uiso 0.465(6) calc PR 2 C1 C 0.3391(7) -0.0240(6) 0.1363(7) 0.052(2) Uani 0.535(6) d PDU 1 H1 H 0.4089(7) -0.0384(6) 0.1752(7) 0.070 Uiso 0.535(6) calc PR 1 C3 C 0.1668(8) -0.0666(6) 0.0481(8) 0.058(2) Uani 0.535(6) d PDU 1 H3A H 0.1422(8) -0.0574(6) -0.0342(8) 0.076 Uiso 0.535(6) calc PR 1 H3B H 0.1220(8) -0.1104(6) 0.0838(8) 0.076 Uiso 0.535(6) calc PR 1 C4 C 0.1580(5) 0.0140(4) 0.1214(7) 0.052(2) Uani 0.535(6) d PDU 1 H4 H 0.0851(5) 0.0297(4) 0.1512(7) 0.069 Uiso 0.535(6) calc PR 1 C6 C 0.3374(5) 0.0595(4) 0.0624(7) 0.056(2) Uani 0.535(6) d PDU 1 H6A H 0.3799(5) 0.1022(4) 0.1037(7) 0.075 Uiso 0.535(6) calc PR 1 H6B H 0.3689(5) 0.0507(4) -0.0170(7) 0.075 Uiso 0.535(6) calc PR 1 C7 C 0.2477(9) -0.0056(7) 0.2170(7) 0.057(3) Uani 0.535(6) d PDU 1 H7A H 0.2628(9) 0.0424(7) 0.2682(7) 0.076 Uiso 0.535(6) calc PR 1 H7B H 0.2284(9) -0.0535(7) 0.2666(7) 0.076 Uiso 0.535(6) calc PR 1 C1' C 0.1820(8) -0.0548(6) 0.1004(10) 0.065(3) Uani 0.465(6) d PDU 2 H1' H 0.1215(8) -0.0948(6) 0.1088(10) 0.087 Uiso 0.465(6) calc PR 2 C3' C 0.3743(8) -0.0265(7) 0.0965(13) 0.089(4) Uani 0.465(6) d PDU 2 H3A' H 0.4245(8) -0.0517(7) 0.1542(13) 0.118 Uiso 0.465(6) calc PR 2 H3B' H 0.4162(8) -0.0031(7) 0.0302(13) 0.118 Uiso 0.465(6) calc PR 2 C4' C 0.3045(6) 0.0397(4) 0.1559(8) 0.061(3) Uani 0.465(6) d PDU 2 H4' H 0.3429(6) 0.0776(4) 0.2112(8) 0.081 Uiso 0.465(6) calc PR 2 C6' C 0.1580(8) 0.0219(4) 0.0140(8) 0.078(3) Uani 0.465(6) d PDU 2 H6A' H 0.1728(8) 0.0071(4) -0.0693(8) 0.104 Uiso 0.465(6) calc PR 2 H6B' H 0.0820(8) 0.0394(4) 0.0207(8) 0.104 Uiso 0.465(6) calc PR 2 C7' C 0.2131(11) -0.0120(8) 0.2106(8) 0.072(3) Uani 0.465(6) d PDU 2 H7A' H 0.2394(11) -0.0503(8) 0.2722(8) 0.096 Uiso 0.465(6) calc PR 2 H7B' H 0.1544(11) 0.0224(8) 0.2427(8) 0.096 Uiso 0.465(6) calc PR 2 B1 B 0.4035(3) -0.3162(2) 0.2453(3) 0.0439(8) Uani 1 d . . B2 B 0.3044(3) -0.2361(2) 0.2281(3) 0.0401(8) Uani 1 d . . B3 B 0.2658(3) -0.3425(2) 0.2140(3) 0.0412(8) Uani 1 d . . B4 B 0.3712(3) -0.4096(2) 0.1672(3) 0.0447(8) Uani 1 d . . B5 B 0.4362(3) -0.2267(2) 0.1618(4) 0.0485(9) Uani 1 d . . B6 B 0.3133(3) -0.1847(2) 0.0914(3) 0.0396(8) Uani 1 d . . B7 B 0.2156(3) -0.2689(2) 0.1106(3) 0.0418(8) Uani 1 d . . B8 B 0.2598(3) -0.3839(2) 0.0687(4) 0.0455(9) Uani 1 d . . B9 B 0.3959(4) -0.3976(2) 0.0152(4) 0.0525(10) Uani 1 d . . B10 B 0.4805(3) -0.3428(2) 0.1207(4) 0.0532(10) Uani 1 d . . B1' B 0.1035(3) 0.3020(2) 0.2523(3) 0.0404(8) Uani 1 d . . B2' B 0.2110(3) 0.2298(2) 0.2281(3) 0.0393(8) Uani 1 d . . B3' B 0.2345(3) 0.3382(2) 0.2060(3) 0.0400(8) Uani 1 d . . B4' B 0.1134(3) 0.3964(2) 0.1681(3) 0.0418(8) Uani 1 d . . B5' B 0.0754(3) 0.2095(2) 0.1751(3) 0.0442(8) Uani 1 d . . B6' B 0.1945(3) 0.1758(2) 0.0922(3) 0.0412(8) Uani 1 d . . B7' B 0.2836(3) 0.2663(2) 0.0997(3) 0.0397(8) Uani 1 d . . B8' B 0.2187(3) 0.3771(2) 0.0600(3) 0.0437(8) Uani 1 d . . B9' B 0.0770(3) 0.3792(2) 0.0203(4) 0.0497(9) Uani 1 d . . B10' B 0.0113(3) 0.3198(2) 0.1355(3) 0.0469(9) Uani 1 d . . H1 H 0.4450(26) -0.3182(18) 0.3346(29) 0.057(10) Uiso 1 d . . H2 H 0.2782(24) -0.2002(17) 0.3004(27) 0.048(9) Uiso 1 d . . H3 H 0.2033(25) -0.3661(19) 0.2727(29) 0.056(9) Uiso 1 d . . H4 H 0.3792(23) -0.4721(18) 0.2104(26) 0.047(8) Uiso 1 d . . H5 H 0.4969(24) -0.1828(17) 0.1880(25) 0.045(8) Uiso 1 d . . H7 H 0.1239(24) -0.2534(20) 0.1023(28) 0.049(8) Uiso 1 d . . H8 H 0.1922(27) -0.4282(20) 0.0436(29) 0.064(10) Uiso 1 d . . H9 H 0.4232(27) -0.4439(21) -0.0544(30) 0.067(10) Uiso 1 d . . H10 H 0.5735(29) -0.3599(20) 0.1201(30) 0.073(11) Uiso 1 d . . H56 H 0.4072(27) -0.2127(19) 0.0564(29) 0.058(10) Uiso 1 d . . H67 H 0.2608(22) -0.2428(19) 0.0251(27) 0.045(8) Uiso 1 d . . H89 H 0.3067(27) -0.3602(20) -0.0219(30) 0.064(10) Uiso 1 d . . H910 H 0.4569(26) -0.3289(21) 0.0071(29) 0.064(10) Uiso 1 d . . H1' H 0.0680(23) 0.3061(17) 0.3444(26) 0.042(8) Uiso 1 d . . H2' H 0.2510(23) 0.1980(17) 0.3061(26) 0.044(8) Uiso 1 d . . H3' H 0.2957(24) 0.3704(18) 0.2594(28) 0.049(8) Uiso 1 d . . H4' H 0.0967(24) 0.4577(19) 0.2069(27) 0.053(9) Uiso 1 d . . H5' H 0.0162(29) 0.1618(21) 0.2120(33) 0.076(11) Uiso 1 d . . H7' H 0.3716(24) 0.2592(20) 0.0852(29) 0.051(9) Uiso 1 d . . H8' H 0.2745(24) 0.4243(18) 0.0149(27) 0.050(9) Uiso 1 d . . H9' H 0.0305(26) 0.4195(21) -0.0455(31) 0.071(11) Uiso 1 d . . H10' H -0.0742(23) 0.3265(16) 0.1508(24) 0.038(7) Uiso 1 d . . H56' H 0.0850(28) 0.1937(20) 0.0619(31) 0.066(10) Uiso 1 d . . H67' H 0.2310(21) 0.2313(17) 0.0107(24) 0.037(8) Uiso 1 d . . H89' H 0.1619(26) 0.3475(19) -0.0275(29) 0.058(9) Uiso 1 d . . H9X H 0.0241(26) 0.3094(20) 0.0227(29) 0.059(9) Uiso 1 d . . 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1' C2 C3' 100.7(5) C3 C2 C1 101.5(4) C1' C2 B6 114.3(4) C3 C2 B6 115.2(4) C3' C2 B6 114.5(5) C1 C2 B6 113.8(4) C6' C5 B6' 126.9(5) C6 C5 B6' 119.2(4) C6 C5 C4 105.2(4) B6' C5 C4 112.2(3) C6' C5 C4' 104.1(4) B6' C5 C4' 110.6(3) C7 C1 C6 98.0(7) C7 C1 C2 102.7(6) C6 C1 C2 105.5(6) C4 C3 C2 106.3(6) C3 C4 C7 98.3(6) C3 C4 C5 107.5(5) C7 C4 C5 95.5(5) C5 C6 C1 107.5(5) C1 C7 C4 99.2(6) C7' C1' C2 105.2(8) C7' C1' C6' 101.2(7) C2 C1' C6' 103.7(7) C4' C3' C2 103.9(6) C3' C4' C7' 102.0(7) C3' C4' C5 108.8(8) C7' C4' C5 95.7(5) C5 C6' C1' 105.3(5) C1' C7' C4' 96.4(7) B10 B1 B5 69.7(2) B10 B1 B3 107.6(3) B5 B1 B3 107.9(3) B10 B1 B4 61.4(2) B5 B1 B4 118.7(3) B3 B1 B4 59.5(2) B10 B1 B2 117.6(3) B5 B1 B2 60.6(2) B3 B1 B2 60.1(2) B4 B1 B2 113.9(3) B10 B1 H1 117.3(16) B5 B1 H1 113.0(16) B3 B1 H1 126.9(16) B4 B1 H1 120.9(16) B2 B1 H1 115.2(16) B6 B2 B1 113.3(3) B6 B2 B3 113.3(2) B1 B2 B3 59.8(2) B6 B2 B7 62.3(2) B1 B2 B7 106.4(2) B3 B2 B7 59.3(2) B6 B2 B5 62.6(2) B1 B2 B5 59.1(2) B3 B2 B5 106.6(3) B7 B2 B5 105.9(3) B6 B2 H2 115.9(16) B1 B2 H2 121.8(16) B3 B2 H2 121.1(16) B7 B2 H2 122.9(17) B5 B2 H2 123.7(17) B8 B3 B4 61.6(2) B8 B3 B7 68.6(2) B4 B3 B7 118.2(3) B8 B3 B1 108.1(3) B4 B3 B1 60.4(2) B7 B3 B1 107.6(3) B8 B3 B2 117.2(3) B4 B3 B2 114.7(3) B7 B3 B2 60.4(2) B1 B3 B2 60.1(2) B8 B3 H3 113.5(17) B4 B3 H3 119.2(16) B7 B3 H3 112.7(17) B1 B3 H3 129.9(17) B2 B3 H3 118.3(17) B9 B4 B3 110.6(3) B9 B4 B1 110.3(3) B3 B4 B1 60.2(2) B9 B4 B10 61.3(2) B3 B4 B10 105.6(3) B1 B4 B10 58.1(2) B9 B4 B8 60.8(2) B3 B4 B8 58.9(2) B1 B4 B8 105.9(2) B10 B4 B8 104.7(3) B9 B4 H4 120.4(15) B3 B4 H4 119.0(15) B1 B4 H4 121.7(15) B10 B4 H4 126.6(15) B8 B4 H4 122.4(15) B1 B5 B2 60.3(2) B1 B5 B6 109.9(3) B2 B5 B6 57.4(2) B1 B5 B10 54.6(2) B2 B5 B10 105.3(2) B6 B5 B10 118.1(3) B1 B5 H5 123.7(15) B2 B5 H5 125.1(16) B6 B5 H5 116.7(15) B10 B5 H5 119.4(15) B1 B5 H56 125.5(15) B2 B5 H56 98.5(15) B6 B5 H56 45.2(15) B10 B5 H56 91.7(15) H5 B5 H56 109.7(21) C2 B6 B2 133.6(3) C2 B6 B7 127.7(3) B2 B6 B7 60.1(2) C2 B6 B5 128.4(3) B2 B6 B5 60.0(2) B7 B6 B5 102.6(2) C2 B6 H56 113.6(14) B2 B6 H56 99.0(15) B7 B6 H56 111.3(14) B5 B6 H56 43.0(14) C2 B6 H67 113.7(13) B2 B6 H67 97.0(13) B7 B6 H67 40.4(13) B5 B6 H67 111.9(12) H56 B6 H67 91.1(18) B3 B7 B2 60.3(2) B3 B7 B6 110.2(3) B2 B7 B6 57.6(2) B3 B7 B8 55.5(2) B2 B7 B8 106.4(2) B6 B7 B8 119.0(3) B3 B7 H7 122.5(16) B2 B7 H7 126.1(16) B6 B7 H7 118.1(16) B8 B7 H7 116.7(16) B3 B7 H67 127.1(14) B2 B7 H67 101.6(14) B6 B7 H67 48.0(14) B8 B7 H67 90.7(14) H7 B7 H67 108.4(21) B3 B8 B9 108.5(3) B3 B8 B4 59.4(2) B9 B8 B4 57.8(2) B3 B8 B7 55.9(2) B9 B8 B7 116.7(3) B4 B8 B7 106.1(3) B3 B8 H8 120.0(17) B9 B8 H8 121.7(17) B4 B8 H8 124.4(17) B7 B8 H8 116.5(17) B3 B8 H89 128.7(15) B9 B8 H89 47.3(15) B4 B8 H89 102.6(16) B7 B8 H89 92.0(15) H8 B8 H89 109.7(22) B4 B9 B8 61.5(2) B4 B9 B10 61.0(2) B8 B9 B10 105.1(3) B4 B9 H9 130.8(17) B8 B9 H9 126.2(17) B10 B9 H9 127.0(17) B4 B9 H89 102.2(15) B8 B9 H89 43.2(15) B10 B9 H89 117.5(14) H9 B9 H89 109.5(22) B4 B9 H910 104.8(15) B8 B9 H910 116.3(14) B10 B9 H910 46.9(14) H9 B9 H910 109.4(22) H89 B9 H910 93.9(19) B1 B10 B4 60.5(2) B1 B10 B9 109.3(3) B4 B10 B9 57.7(2) B1 B10 B5 55.8(2) B4 B10 B5 106.8(3) B9 B10 B5 116.8(3) B1 B10 H10 126.4(17) B4 B10 H10 126.1(17) B9 B10 H10 116.2(17) B5 B10 H10 119.0(17) B1 B10 H910 127.5(15) B4 B10 H910 102.4(15) B9 B10 H910 47.8(15) B5 B10 H910 90.2(15) H10 B10 H910 104.3(23) B10' B1' B5' 69.2(2) B10' B1' B2' 118.2(3) B5' B1' B2' 61.1(2) B10' B1' B3' 108.3(3) B5' B1' B3' 108.1(3) B2' B1' B3' 60.0(2) B10' B1' B4' 60.9(2) B5' B1' B4' 118.3(3) B2' B1' B4' 115.0(2) B3' B1' B4' 60.7(2) B10' B1' H1' 115.1(15) B5' B1' H1' 115.1(14) B2' B1' H1' 117.8(15) B3' B1' H1' 126.7(15) B4' B1' H1' 117.5(14) B6' B2' B1' 111.6(3) B6' B2' B3' 112.4(3) B1' B2' B3' 60.2(2) B6' B2' B7' 61.8(2) B1' B2' B7' 106.2(2) B3' B2' B7' 59.2(2) B6' B2' B5' 61.4(2) B1' B2' B5' 58.7(2) B3' B2' B5' 106.3(2) B7' B2' B5' 105.0(3) B6' B2' H2' 119.7(14) B1' B2' H2' 120.2(14) B3' B2' H2' 118.8(14) B7' B2' H2' 123.6(15) B5' B2' H2' 125.3(15) B8' B3' B7' 69.3(2) B8' B3' B2' 117.3(3) B7' B3' B2' 60.5(2) B8' B3' B1' 106.6(3) B7' B3' B1' 106.8(2) B2' B3' B1' 59.8(2) B8' B3' B4' 60.5(2) B7' B3' B4' 117.6(3) B2' B3' B4' 113.9(3) B1' B3' B4' 59.7(2) B8' B3' H3' 114.5(16) B7' B3' H3' 116.3(16) B2' B3' H3' 120.0(16) B1' B3' H3' 128.1(16) B4' B3' H3' 116.8(15) B9' B4' B1' 110.4(3) B9' B4' B10' 61.2(2) B1' B4' B10' 58.5(2) B9' B4' B8' 61.2(2) B1' B4' B8' 104.9(2) B10' B4' B8' 104.4(2) B9' B4' B3' 110.7(3) B1' B4' B3' 59.7(2) B10' B4' B3' 105.5(2) B8' B4' B3' 58.4(2) B9' B4' H4' 118.1(16) B1' B4' H4' 122.8(16) B10' B4' H4' 124.5(16) B8' B4' H4' 123.7(16) B3' B4' H4' 121.8(16) B1' B5' B2' 60.2(2) B1' B5' B6' 110.2(3) B2' B5' B6' 58.3(2) B1' B5' B10' 55.3(2) B2' B5' B10' 106.2(2) B6' B5' B10' 118.2(2) B1' B5' H5' 121.4(18) B2' B5' H5' 126.7(19) B6' B5' H5' 120.1(17) B10' B5' H5' 115.4(17) B1' B5' H56' 129.0(15) B2' B5' H56' 105.8(16) B6' B5' H56' 50.9(15) B10' B5' H56' 89.7(15) H5' B5' H56' 106.3(24) C5 B6' B2' 132.1(3) C5 B6' B5' 128.9(3) B2' B6' B5' 60.3(2) C5 B6' B7' 126.6(3) B2' B6' B7' 59.9(2) B5' B6' B7' 102.9(2) C5 B6' H56' 111.3(14) B2' B6' H56' 102.4(14) B5' B6' H56' 45.2(14) B7' B6' H56' 114.8(14) C5 B6' H67' 109.5(12) B2' B6' H67' 102.6(12) B5' B6' H67' 114.5(11) B7' B6' H67' 46.0(11) H56' B6' H67' 91.2(17) B3' B7' B2' 60.3(2) B3' B7' B6' 110.4(3) B2' B7' B6' 58.3(2) B3' B7' B8' 55.2(2) B2' B7' B8' 105.7(2) B6' B7' B8' 117.5(3) B3' B7' H7' 120.3(17) B2' B7' H7' 125.2(17) B6' B7' H7' 120.1(17) B8' B7' H7' 116.8(17) B3' B7' H67' 128.5(12) B2' B7' H67' 102.8(12) B6' B7' H67' 47.7(12) B8' B7' H67' 91.0(12) H7' B7' H67' 109.1(21) B3' B8' B9' 110.0(3) B3' B8' B4' 61.1(2) B9' B8' B4' 57.6(2) B3' B8' B7' 55.5(2) B9' B8' B7' 117.2(2) B4' B8' B7' 106.9(2) B3' B8' H8' 125.5(15) B9' B8' H8' 117.5(15) B4' B8' H8' 128.0(15) B7' B8' H8' 116.8(15) B3' B8' H89' 129.0(14) B9' B8' H89' 45.3(14) B4' B8' H89' 100.5(14) B7' B8' H89' 93.1(14) H8' B8' H89' 103.7(20) B4' B9' B10' 61.2(2) B4' B9' B8' 61.2(2) B10' B9' B8' 104.5(3) B4' B9' H9' 131.0(17) B10' B9' H9' 122.8(17) B8' B9' H9' 131.2(17) B4' B9' H89' 104.6(15) B10' B9' H89' 117.0(14) B8' B9' H89' 46.0(15) H9' B9' H89' 111.6(22) B4' B9' H9X 104.3(15) B10' B9' H9X 45.5(14) B8' B9' H9X 117.7(14) H9' B9' H9X 104.8(22) H89' B9' H9X 94.1(19) B1' B10' B9' 109.3(3) B1' B10' B4' 60.6(2) B9' B10' B4' 57.7(2) B1' B10' B5' 55.5(2) B9' B10' B5' 117.1(3) B4' B10' B5' 106.8(2) B1' B10' H10' 122.1(15) B9' B10' H10' 120.2(15) B4' B10' H10' 125.7(15) B5' B10' H10' 116.3(15) B1' B10' H9X 129.2(14) B9' B10' H9X 46.3(14) B4' B10' H9X 101.7(15) B5' B10' H9X 93.1(14) H10' B10' H9X 107.0(21) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C2 C1' 1.544(11) C2 C3 1.551(9) C2 C3' 1.554(11) C2 C1 1.564(9) C2 B6 1.574(4) C5 C6' 1.380(8) C5 C6 1.402(7) C5 B6' 1.570(4) C5 C4 1.608(6) C5 C4' 1.648(8) C1 C7 1.459(11) C1 C6 1.563(10) C3 C4 1.524(9) C4 C7 1.552(11) C1' C7' 1.449(13) C1' C6' 1.579(12) C3' C4' 1.506(11) C4' C7' 1.512(12) B1 B10 1.722(6) B1 B5 1.747(5) B1 B3 1.762(5) B1 B4 1.765(5) B1 B2 1.768(5) B1 H1 1.11(3) B2 B6 1.724(5) B2 B3 1.768(5) B2 B7 1.770(5) B2 B5 1.772(5) B2 H2 1.04(3) B3 B8 1.740(5) B3 B4 1.749(5) B3 B7 1.749(5) B3 H3 1.07(3) B4 B9 1.721(5) B4 B10 1.781(5) B4 B8 1.788(5) B4 H4 1.11(3) B5 B6 1.816(6) B5 B10 1.981(6) B5 H5 1.06(3) B5 H56 1.24(3) B6 B7 1.807(5) B6 H56 1.29(3) B6 H67 1.34(3) B7 B8 1.967(5) B7 H7 1.15(3) B7 H67 1.17(3) B8 B9 1.775(6) B8 H8 1.12(3) B8 H89 1.22(3) B9 B10 1.786(6) B9 H9 1.12(3) B9 H89 1.31(3) B9 H910 1.33(3) B10 H10 1.17(3) B10 H910 1.31(3) B1' B10' 1.736(5) B1' B5' 1.739(5) B1' B2' 1.766(5) B1' B3' 1.774(5) B1' B4' 1.774(5) B1' H1' 1.11(3) B2' B6' 1.745(5) B2' B3' 1.771(5) B2' B7' 1.773(5) B2' B5' 1.782(5) B2' H2' 1.11(3) B3' B8' 1.742(5) B3' B7' 1.750(5) B3' B4' 1.792(5) B3' H3' 1.08(3) B4' B9' 1.717(5) B4' B10' 1.780(5) B4' B8' 1.782(5) B4' H4' 1.09(3) B5' B6' 1.800(5) B5' B10' 1.973(5) B5' H5' 1.13(4) B5' H56' 1.28(3) B6' B7' 1.807(5) B6' H56' 1.41(3) B6' H67' 1.34(3) B7' B8' 1.986(5) B7' H7' 1.09(3) B7' H67' 1.30(3) B8' B9' 1.782(6) B8' H8' 1.13(3) B8' H89' 1.28(3) B9' B10' 1.780(5) B9' H9' 1.12(3) B9' H89' 1.27(3) B9' H9X 1.29(3) B10' H10' 1.06(3) B10' H9X 1.27(3)