#============================================================================= data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 16 _journal_issue 4 _journal_year 2025 _journal_page_first 345 _journal_page_last 355 #============================================================================= data_PDL1730 _audit_creation_date 2025-08-17 _audit_creation_method ; Olex2 1.3-beta (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _shelx_SHELXL_version_number '2014/7' _audit_contact_author_address ? _audit_contact_author_email ? _audit_contact_author_name '' _audit_contact_author_phone ? _publ_contact_author_id_orcid ? _publ_section_references ; Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H. (2009), J. Appl. Cryst. 42, 339-341. Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122. Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8. ; _chemical_name_common ? _chemical_name_systematic ? _chemical_formula_moiety 'C60 H46 B2 N8 O4 S2 Si2, 2(C6 H7 B O2)' _chemical_formula_sum 'C72 H60 B4 N8 O8 S2 Si2' _chemical_formula_weight 1328.82 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _space_group_crystal_system 'triclinic' _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.6316(7) _cell_length_b 12.4462(8) _cell_length_c 12.9148(8) _cell_angle_alpha 113.649(6) _cell_angle_beta 90.799(5) _cell_angle_gamma 103.151(6) _cell_volume 1656.1(2) _cell_formula_units_Z 1 _cell_measurement_reflns_used 3263 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 72.4060 _cell_measurement_theta_min 3.7490 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 1.593 _exptl_absorpt_correction_T_max 0.950 _exptl_absorpt_correction_T_min 0.845 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_special_details ? _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.332 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description blocks _exptl_crystal_F_000 692 _exptl_crystal_size_max 0.237 _exptl_crystal_size_mid 0.134 _exptl_crystal_size_min 0.039 _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_unetI/netI 0.0524 _diffrn_reflns_Laue_measured_fraction_full 0.980 _diffrn_reflns_Laue_measured_fraction_max 0.941 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 9599 _diffrn_reflns_point_group_measured_fraction_full 0.980 _diffrn_reflns_point_group_measured_fraction_max 0.941 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.725 _diffrn_reflns_theta_min 3.763 _diffrn_ambient_temperature 173(2) _diffrn_detector_area_resol_mean 10.4115 _diffrn_measured_fraction_theta_full 0.980 _diffrn_measured_fraction_theta_max 0.941 _diffrn_measurement_device_type 'Agilent Xcalibur PX Ultra A' _diffrn_measurement_method 'omega scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_source 'Enhance Ultra (Cu) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 4751 _reflns_number_total 6324 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement 'CrysAlisPro, Rigaku OD' _computing_data_collection 'CrysAlisPro, Rigaku OD' _computing_data_reduction 'CrysAlisPro, Rigaku OD' _computing_molecular_graphics 'Olex2 1.3-beta (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3-beta (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL n/a (Sheldrick, 2015)' _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _refine_diff_density_max 0.243 _refine_diff_density_min -0.302 _refine_diff_density_rms 0.047 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 450 _refine_ls_number_reflns 6324 _refine_ls_number_restraints 22 _refine_ls_R_factor_all 0.0606 _refine_ls_R_factor_gt 0.0405 _refine_ls_restrained_S_all 1.020 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.0205P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0967 _refine_ls_wR_factor_ref 0.1096 _refine_special_details ? _olex2_refinement_description ; 1. Others Fixed Uiso: H6A(0.034) H7A(0.036) H9A(0.038) H10A(0.034) H17A(0.044) H18A(0.049) H20A(0.068) H21A(0.059) H23A(0.039) H24A(0.047) H25A(0.05) H26A(0.052) H27A(0.043) H29A(0.042) H30A(0.049) H31A(0.045) H32A(0.045) H33A(0.039) H35A(0.045) H36A(0.054) H37A(0.055) H38A(0.053) H39A(0.043) H44A(0.044) H45A(0.052) H46A(0.056) H47A(0.061) H48A(0.052) Fixed X: H6A(0.3948) H7A(0.3287) H9A(0.1514) H10A(0.2272) H17A(0.0294) H18A(- 0.0964) H20A(-0.1357) H21A(-0.0123) H23A(0.1257) H24A(-0.0016) H25A(0.0698) H26A(0.2679) H27A(0.3929) H29A(0.6026) H30A(0.737) H31A(0.9352) H32A(1.0012) H33A(0.8678) H35A(0.7122) H36A(0.7026) H37A(0.6056) H38A(0.5227) H39A(0.5347) H44A(-0.2133) H45A(-0.1466) H46A(-0.2787) H47A(-0.4786) H48A(-0.5475) Fixed Y: H6A(0.7394) H7A(0.7257) H9A(0.3766) H10A(0.3981) H17A(0.4055) H18A(0.2406) H20A(0.052) H21A(0.2104) H23A(0.5062) H24A(0.5998) H25A(0.7971) H26A(0.8994) H27A(0.8084) H29A(0.8967) H30A(1.0826) H31A(1.0904) H32A(0.9129) H33A(0.7284) H35A(0.7794) H36A(0.7433) H37A(0.552) H38A(0.3953) H39A(0.4303) H44A(-0.0523) H45A(-0.1176) H46A(-0.1836) H47A(-0.185) H48A(-0.1294) Fixed Z: H6A(0.2961) H7A(0.4605) H9A(0.2667) H10A(0.1093) H17A(0.7623) H18A(0.778) H20A(0.4481) H21A(0.421) H23A(-0.0209) H24A(-0.0736) H25A(-0.0609) H26A(0.0076) H27A(0.0682) H29A(0.1949) H30A(0.2325) H31A(0.2025) H32A(0.1408) H33A(0.1062) H35A(0.3567) H36A(0.521) H37A(0.5083) H38A(0.3327) H39A(0.1683) H44A(0.6928) H45A(0.8227) H46A(0.932) H47A(0.9095) H48A(0.7729) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary ? 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group B1 B 0.36355(19) 0.58272(19) 0.06735(18) 0.0237(4) Uani 1 1 d . . . . . O2 O 0.48234(11) 0.65838(12) 0.09848(11) 0.0255(3) Uani 1 1 d . . . . . Si3 Si 0.61424(4) 0.64247(4) 0.11708(4) 0.02245(12) Uani 1 1 d . . . . . O4 O 0.65081(12) 0.54207(12) 0.00801(12) 0.0272(3) Uani 1 1 d . . . . . N5 N 0.31634(14) 0.57085(14) 0.18836(13) 0.0236(3) Uani 1 1 d . . . . . C6 C 0.34510(18) 0.66485(18) 0.29071(17) 0.0285(4) Uani 1 1 d . . . . . H6A H 0.3948 0.7394 0.2961 0.034 Uiso 1 1 calc R U . . . C7 C 0.30541(18) 0.65781(18) 0.38901(17) 0.0300(4) Uani 1 1 d . . . . . H7A H 0.3287 0.7257 0.4605 0.036 Uiso 1 1 calc R U . . . C8 C 0.23082(17) 0.54943(18) 0.38122(17) 0.0277(4) Uani 1 1 d D . . . . C9 C 0.20173(19) 0.45195(19) 0.27482(18) 0.0316(4) Uani 1 1 d . . . . . H9A H 0.1514 0.3766 0.2667 0.038 Uiso 1 1 calc R U . . . C10 C 0.24646(18) 0.46560(18) 0.18132(17) 0.0287(4) Uani 1 1 d . . . . . H10A H 0.2272 0.3981 0.1093 0.034 Uiso 1 1 calc R U . . . C11 C 0.18471(18) 0.53437(19) 0.48140(17) 0.0300(4) Uani 1 1 d D . . . . N12 N 0.2127(3) 0.6252(3) 0.5852(3) 0.0378(8) Uani 0.829(3) 1 d D U P A 1 S13 S 0.15236(9) 0.57465(10) 0.67606(7) 0.0371(2) Uani 0.829(3) 1 d D U P A 1 S12' S 0.1986(6) 0.6353(6) 0.6123(6) 0.0455(18) Uiso 0.171(3) 1 d D U P A 2 N13' N 0.1241(14) 0.5395(10) 0.6608(10) 0.037(5) Uiso 0.171(3) 1 d D U P A 2 C14 C 0.09199(18) 0.4317(2) 0.57201(18) 0.0316(4) Uani 1 1 d D . . . . N15 N 0.11755(15) 0.42457(16) 0.47033(15) 0.0300(4) Uani 1 1 d D . . . . C16 C 0.01991(18) 0.3277(2) 0.58908(18) 0.0326(4) Uani 1 1 d D . . . . C17 C -0.0047(2) 0.3340(2) 0.69585(19) 0.0363(5) Uani 1 1 d . . . . . H17A H 0.0294 0.4055 0.7623 0.044 Uiso 1 1 calc R U . . . C18 C -0.0796(2) 0.2349(2) 0.7044(2) 0.0408(5) Uani 1 1 d . . . . . H18A H -0.0964 0.2406 0.7780 0.049 Uiso 1 1 calc R U . . . N19 N -0.12927(19) 0.1318(2) 0.61450(18) 0.0448(5) Uani 1 1 d . . . . . C20 C -0.1024(3) 0.1255(3) 0.5128(2) 0.0568(7) Uani 1 1 d . . . . . H20A H -0.1357 0.0520 0.4481 0.068 Uiso 1 1 calc R U . . . C21 C -0.0290(3) 0.2196(2) 0.4955(2) 0.0494(6) Uani 1 1 d . . . . . H21A H -0.0123 0.2104 0.4210 0.059 Uiso 1 1 calc R U . . . C22 C 0.27380(17) 0.64696(17) 0.03079(16) 0.0253(4) Uani 1 1 d . . . . . C23 C 0.15522(19) 0.5871(2) -0.01314(18) 0.0325(4) Uani 1 1 d . . . . . H23A H 0.1257 0.5062 -0.0209 0.039 Uiso 1 1 calc R U . . . C24 C 0.0791(2) 0.6422(2) -0.0459(2) 0.0394(5) Uani 1 1 d . . . . . H24A H -0.0016 0.5998 -0.0736 0.047 Uiso 1 1 calc R U . . . C25 C 0.1213(2) 0.7592(2) -0.0380(2) 0.0417(5) Uani 1 1 d . . . . . H25A H 0.0698 0.7971 -0.0609 0.050 Uiso 1 1 calc R U . . . C26 C 0.2381(2) 0.8197(2) 0.0031(2) 0.0437(5) Uani 1 1 d . . . . . H26A H 0.2679 0.8994 0.0076 0.052 Uiso 1 1 calc R U . . . C27 C 0.3129(2) 0.76450(19) 0.0383(2) 0.0357(5) Uani 1 1 d . . . . . H27A H 0.3929 0.8084 0.0682 0.043 Uiso 1 1 calc R U . . . C28 C 0.71994(17) 0.79134(17) 0.14489(16) 0.0256(4) Uani 1 1 d . . . . . C29 C 0.68355(19) 0.89915(19) 0.1835(2) 0.0348(5) Uani 1 1 d . . . . . H29A H 0.6026 0.8967 0.1949 0.042 Uiso 1 1 calc R U . . . C30 C 0.7635(2) 1.0103(2) 0.2058(2) 0.0406(5) Uani 1 1 d . . . . . H30A H 0.7370 1.0826 0.2325 0.049 Uiso 1 1 calc R U . . . C31 C 0.8810(2) 1.01506(19) 0.1888(2) 0.0376(5) Uani 1 1 d . . . . . H31A H 0.9352 1.0904 0.2025 0.045 Uiso 1 1 calc R U . . . C32 C 0.92014(19) 0.9097(2) 0.1517(2) 0.0375(5) Uani 1 1 d . . . . . H32A H 1.0012 0.9129 0.1408 0.045 Uiso 1 1 calc R U . . . C33 C 0.84009(18) 0.79983(19) 0.13079(19) 0.0324(4) Uani 1 1 d . . . . . H33A H 0.8678 0.7284 0.1062 0.039 Uiso 1 1 calc R U . . . C34 C 0.62358(17) 0.60996(19) 0.24490(17) 0.0285(4) Uani 1 1 d . . . . . C35 C 0.6734(2) 0.7010(2) 0.35097(18) 0.0376(5) Uani 1 1 d . . . . . H35A H 0.7122 0.7794 0.3567 0.045 Uiso 1 1 calc R U . . . C36 C 0.6677(2) 0.6800(3) 0.4493(2) 0.0454(6) Uani 1 1 d . . . . . H36A H 0.7026 0.7433 0.5210 0.054 Uiso 1 1 calc R U . . . C37 C 0.6107(2) 0.5663(3) 0.4414(2) 0.0461(6) Uani 1 1 d . . . . . H37A H 0.6056 0.5520 0.5083 0.055 Uiso 1 1 calc R U . . . C38 C 0.5612(2) 0.4734(2) 0.3375(2) 0.0440(5) Uani 1 1 d . . . . . H38A H 0.5227 0.3953 0.3327 0.053 Uiso 1 1 calc R U . . . C39 C 0.5681(2) 0.4947(2) 0.23991(19) 0.0357(5) Uani 1 1 d . . . . . H39A H 0.5347 0.4303 0.1683 0.043 Uiso 1 1 calc R U . . . B40 B -0.4373(2) -0.0463(2) 0.6267(2) 0.0339(5) Uani 1 1 d . . . . . O41 O -0.36656(14) 0.01433(16) 0.57373(15) 0.0411(4) Uani 1 1 d D . . . . H41 H -0.2882(6) 0.037(3) 0.597(3) 0.073(11) Uiso 1 1 d D . . . . O42 O -0.55682(14) -0.07500(15) 0.59966(14) 0.0396(4) Uani 1 1 d D . . . . H42 H -0.580(3) -0.052(2) 0.5465(16) 0.063(10) Uiso 1 1 d D . . . . C43 C -0.3881(2) -0.08394(19) 0.71815(19) 0.0334(4) Uani 1 1 d . . . . . C44 C -0.2684(2) -0.0809(2) 0.73540(19) 0.0367(5) Uani 1 1 d . . . . . H44A H -0.2133 -0.0523 0.6928 0.044 Uiso 1 1 calc R U . . . C45 C -0.2282(2) -0.1188(2) 0.8137(2) 0.0430(5) Uani 1 1 d . . . . . H45A H -0.1466 -0.1176 0.8227 0.052 Uiso 1 1 calc R U . . . C46 C -0.3063(3) -0.1581(2) 0.8783(2) 0.0463(6) Uani 1 1 d . . . . . H46A H -0.2787 -0.1836 0.9320 0.056 Uiso 1 1 calc R U . . . C47 C -0.4247(3) -0.1599(2) 0.8641(2) 0.0509(6) Uani 1 1 d . . . . . H47A H -0.4786 -0.1850 0.9095 0.061 Uiso 1 1 calc R U . . . C48 C -0.4653(2) -0.1251(2) 0.7836(2) 0.0432(5) Uani 1 1 d . . . . . H48A H -0.5475 -0.1294 0.7729 0.052 Uiso 1 1 calc R U . . . 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 B1 0.0243(10) 0.0240(10) 0.0219(10) 0.0095(8) 0.0058(8) 0.0047(8) O2 0.0217(6) 0.0256(7) 0.0291(7) 0.0117(6) 0.0047(5) 0.0054(5) Si3 0.0213(2) 0.0225(2) 0.0222(3) 0.0087(2) 0.00334(18) 0.00416(18) O4 0.0261(7) 0.0253(7) 0.0281(7) 0.0095(6) 0.0077(5) 0.0052(5) N5 0.0219(7) 0.0254(8) 0.0248(8) 0.0116(6) 0.0031(6) 0.0065(6) C6 0.0299(10) 0.0259(9) 0.0273(10) 0.0100(8) 0.0061(8) 0.0042(7) C7 0.0306(10) 0.0296(10) 0.0258(10) 0.0084(8) 0.0055(8) 0.0057(8) C8 0.0261(9) 0.0325(10) 0.0281(10) 0.0150(8) 0.0040(8) 0.0091(8) C9 0.0338(11) 0.0283(10) 0.0313(11) 0.0139(9) 0.0055(8) 0.0025(8) C10 0.0298(10) 0.0264(9) 0.0274(10) 0.0104(8) 0.0038(8) 0.0041(7) C11 0.0288(9) 0.0331(10) 0.0298(10) 0.0153(9) 0.0043(8) 0.0068(8) N12 0.0432(17) 0.0356(15) 0.0337(18) 0.0155(14) 0.0117(14) 0.0057(11) S13 0.0448(5) 0.0385(5) 0.0248(4) 0.0138(3) 0.0099(3) 0.0029(4) C14 0.0285(10) 0.0393(11) 0.0309(10) 0.0183(9) 0.0066(8) 0.0086(8) N15 0.0286(8) 0.0342(9) 0.0296(9) 0.0166(7) 0.0046(7) 0.0062(7) C16 0.0283(10) 0.0403(11) 0.0334(11) 0.0208(9) 0.0060(8) 0.0061(8) C17 0.0376(11) 0.0439(12) 0.0314(11) 0.0214(10) 0.0040(9) 0.0071(9) C18 0.0346(11) 0.0583(15) 0.0400(12) 0.0325(12) 0.0060(9) 0.0088(10) N19 0.0399(11) 0.0532(12) 0.0457(12) 0.0312(10) 0.0028(9) 0.0000(9) C20 0.0676(18) 0.0478(15) 0.0429(14) 0.0205(12) 0.0047(13) -0.0114(13) C21 0.0641(16) 0.0469(14) 0.0316(12) 0.0193(11) 0.0089(11) -0.0022(12) C22 0.0260(9) 0.0296(10) 0.0221(9) 0.0113(8) 0.0069(7) 0.0090(7) C23 0.0295(10) 0.0385(11) 0.0331(11) 0.0194(9) 0.0035(8) 0.0069(8) C24 0.0299(11) 0.0550(14) 0.0389(12) 0.0232(11) 0.0038(9) 0.0143(10) C25 0.0504(14) 0.0514(14) 0.0359(12) 0.0208(11) 0.0093(10) 0.0311(11) C26 0.0533(14) 0.0335(11) 0.0499(14) 0.0197(11) 0.0058(11) 0.0171(10) C27 0.0349(11) 0.0298(10) 0.0425(12) 0.0151(9) 0.0053(9) 0.0084(8) C28 0.0261(9) 0.0259(9) 0.0231(9) 0.0096(8) 0.0014(7) 0.0048(7) C29 0.0272(10) 0.0268(10) 0.0441(12) 0.0093(9) 0.0058(9) 0.0056(8) C30 0.0353(11) 0.0248(10) 0.0554(15) 0.0111(10) 0.0047(10) 0.0060(8) C31 0.0338(11) 0.0268(10) 0.0444(13) 0.0131(9) 0.0026(9) -0.0037(8) C32 0.0253(10) 0.0361(11) 0.0447(13) 0.0130(10) 0.0052(9) 0.0030(8) C33 0.0265(10) 0.0279(10) 0.0384(11) 0.0105(9) 0.0031(8) 0.0048(8) C34 0.0257(9) 0.0338(10) 0.0275(10) 0.0135(8) 0.0057(8) 0.0090(8) C35 0.0397(12) 0.0401(12) 0.0277(11) 0.0108(9) 0.0013(9) 0.0062(9) C36 0.0461(13) 0.0614(16) 0.0261(11) 0.0144(11) 0.0031(10) 0.0160(12) C37 0.0446(13) 0.0782(18) 0.0344(12) 0.0362(13) 0.0145(10) 0.0265(12) C38 0.0438(13) 0.0544(15) 0.0462(14) 0.0330(12) 0.0108(11) 0.0129(11) C39 0.0384(11) 0.0377(11) 0.0342(11) 0.0188(10) 0.0053(9) 0.0085(9) B40 0.0336(12) 0.0282(11) 0.0342(12) 0.0084(10) 0.0033(10) 0.0057(9) O41 0.0321(8) 0.0468(9) 0.0469(9) 0.0267(8) -0.0008(7) 0.0016(7) O42 0.0307(8) 0.0441(9) 0.0417(9) 0.0183(7) 0.0017(6) 0.0046(6) C43 0.0363(11) 0.0260(10) 0.0329(11) 0.0095(9) 0.0053(9) 0.0039(8) C44 0.0358(11) 0.0347(11) 0.0355(11) 0.0134(9) 0.0047(9) 0.0036(9) C45 0.0421(13) 0.0396(12) 0.0456(13) 0.0181(11) -0.0001(10) 0.0067(10) C46 0.0611(16) 0.0378(12) 0.0438(13) 0.0222(11) 0.0029(12) 0.0101(11) C47 0.0595(16) 0.0496(15) 0.0545(15) 0.0329(13) 0.0205(13) 0.0125(12) C48 0.0391(12) 0.0455(13) 0.0498(14) 0.0241(11) 0.0130(10) 0.0110(10) _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 B1 O2 1.430(2) . ? B1 O4 1.432(2) 2_665 ? B1 N5 1.714(2) . ? B1 C22 1.619(3) . ? O2 Si3 1.6177(14) . ? Si3 O4 1.6041(14) . ? Si3 C28 1.868(2) . ? Si3 C34 1.858(2) . ? O4 B1 1.432(2) 2_665 ? N5 C6 1.340(3) . ? N5 C10 1.343(2) . ? C6 C7 1.385(3) . ? C7 C8 1.392(3) . ? C8 C9 1.392(3) . ? C8 C11 1.471(3) . ? C9 C10 1.378(3) . ? C11 N12 1.336(4) . ? C11 S12' 1.631(7) . ? C11 N15 1.361(3) . ? N12 S13 1.637(4) . ? S13 C14 1.718(2) . ? S12' N13' 1.646(12) . ? N13' C14 1.335(11) . ? C14 N15 1.323(3) . ? C14 C16 1.472(3) . ? C16 C17 1.387(3) . ? C16 C21 1.386(3) . ? C17 C18 1.384(3) . ? C18 N19 1.334(3) . ? N19 C20 1.330(3) . ? C20 C21 1.382(4) . ? C22 C23 1.397(3) . ? C22 C27 1.393(3) . ? C23 C24 1.390(3) . ? C24 C25 1.388(4) . ? C25 C26 1.374(4) . ? C26 C27 1.396(3) . ? C28 C29 1.399(3) . ? C28 C33 1.397(3) . ? C29 C30 1.397(3) . ? C30 C31 1.379(3) . ? C31 C32 1.389(3) . ? C32 C33 1.388(3) . ? C34 C35 1.389(3) . ? C34 C39 1.408(3) . ? C35 C36 1.395(3) . ? C36 C37 1.381(4) . ? C37 C38 1.379(4) . ? C38 C39 1.388(3) . ? B40 O41 1.364(3) . ? B40 O42 1.358(3) . ? B40 C43 1.578(3) . ? C43 C44 1.397(3) . ? C43 C48 1.393(3) . ? C44 C45 1.390(3) . ? C45 C46 1.381(4) . ? C46 C47 1.381(4) . ? C47 C48 1.391(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 B1 O4 116.77(16) . 2_665 ? O2 B1 N5 106.56(15) . . ? O2 B1 C22 111.34(16) . . ? O4 B1 N5 101.45(14) 2_665 . ? O4 B1 C22 114.01(16) 2_665 . ? C22 B1 N5 105.21(14) . . ? B1 O2 Si3 136.97(12) . . ? O2 Si3 C28 106.38(8) . . ? O2 Si3 C34 107.90(8) . . ? O4 Si3 O2 113.97(8) . . ? O4 Si3 C28 107.05(8) . . ? O4 Si3 C34 111.92(8) . . ? C34 Si3 C28 109.41(9) . . ? B1 O4 Si3 149.53(13) 2_665 . ? C6 N5 B1 121.91(15) . . ? C6 N5 C10 118.40(17) . . ? C10 N5 B1 119.68(16) . . ? N5 C6 C7 122.72(18) . . ? C6 C7 C8 118.83(19) . . ? C7 C8 C11 122.27(19) . . ? C9 C8 C7 118.19(18) . . ? C9 C8 C11 119.52(18) . . ? C10 C9 C8 119.48(19) . . ? N5 C10 C9 122.36(19) . . ? C8 C11 S12' 129.0(3) . . ? N12 C11 C8 121.2(2) . . ? N12 C11 N15 118.7(2) . . ? N15 C11 C8 120.01(18) . . ? N15 C11 S12' 111.0(3) . . ? C11 N12 S13 108.0(2) . . ? N12 S13 C14 93.00(16) . . ? C11 S12' N13' 94.8(6) . . ? C14 N13' S12' 106.3(8) . . ? N13' C14 C16 118.7(5) . . ? N15 C14 S13 111.35(16) . . ? N15 C14 N13' 118.7(5) . . ? N15 C14 C16 122.41(19) . . ? C16 C14 S13 126.24(16) . . ? C14 N15 C11 108.97(18) . . ? C17 C16 C14 122.6(2) . . ? C21 C16 C14 119.54(19) . . ? C21 C16 C17 117.9(2) . . ? C18 C17 C16 119.2(2) . . ? N19 C18 C17 123.2(2) . . ? C20 N19 C18 117.1(2) . . ? N19 C20 C21 124.0(3) . . ? C20 C21 C16 118.6(2) . . ? C23 C22 B1 122.34(17) . . ? C27 C22 B1 121.08(18) . . ? C27 C22 C23 116.54(18) . . ? C24 C23 C22 122.0(2) . . ? C25 C24 C23 119.9(2) . . ? C26 C25 C24 119.4(2) . . ? C25 C26 C27 120.2(2) . . ? C22 C27 C26 121.9(2) . . ? C29 C28 Si3 121.81(15) . . ? C33 C28 Si3 121.04(15) . . ? C33 C28 C29 117.12(18) . . ? C30 C29 C28 121.5(2) . . ? C31 C30 C29 119.8(2) . . ? C30 C31 C32 120.0(2) . . ? C33 C32 C31 119.6(2) . . ? C32 C33 C28 121.9(2) . . ? C35 C34 Si3 121.47(16) . . ? C35 C34 C39 117.47(19) . . ? C39 C34 Si3 120.67(16) . . ? C34 C35 C36 121.5(2) . . ? C37 C36 C35 119.4(2) . . ? C38 C37 C36 120.7(2) . . ? C37 C38 C39 119.5(2) . . ? C38 C39 C34 121.3(2) . . ? O41 B40 C43 123.8(2) . . ? O42 B40 O41 118.1(2) . . ? O42 B40 C43 118.2(2) . . ? C44 C43 B40 122.5(2) . . ? C48 C43 B40 120.2(2) . . ? C48 C43 C44 117.3(2) . . ? C45 C44 C43 121.3(2) . . ? C46 C45 C44 120.3(2) . . ? C47 C46 C45 119.4(2) . . ? C46 C47 C48 120.2(2) . . ? C47 C48 C43 121.5(2) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O41 H41 N19 0.9000(11) 1.911(15) 2.746(3) 153(3) . O42 H42 O41 0.9000(10) 1.927(3) 2.826(2) 176(2) 2_456 _olex2_submission_special_instructions 'No special instructions were received'