#============================================================================= data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 15 _journal_issue 4 _journal_year 2024 _journal_page_first 325 _journal_page_last 331 #============================================================================= data_PDL1527 _audit_creation_date 2024-09-20 _audit_creation_method ; Olex2 1.3-beta (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _shelxl_version_number 2013-4 _audit_contact_author_address ; Department of Chemistry, Rivers State University, Nkpolu-Oroworukwo, Port Harcourt, PMB 5080, Nigeria ; _audit_contact_author_email ; bull.okpara@ust.edu.ng ; _audit_contact_author_name ; Okpara Sergeant Bull ; _audit_contact_author_phone ? _publ_contact_author_id_orcid ; 0000-0002-5810-1483 ; _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 'C48 H42 B2 N2 O4 Si2' _chemical_formula_sum 'C48 H42 B2 N2 O4 Si2' _chemical_formula_weight 788.63 _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' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 '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 'monoclinic' _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/n 1' _space_group_name_Hall '-P 2yn' loop_ _space_group_symop_operation_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 16.5378(4) _cell_length_b 12.6201(3) _cell_length_c 20.4904(5) _cell_angle_alpha 90 _cell_angle_beta 96.689(2) _cell_angle_gamma 90 _cell_volume 4247.43(18) _cell_formula_units_Z 4 _cell_measurement_reflns_used 4478 _cell_measurement_temperature 173 _cell_measurement_theta_max 27.4860 _cell_measurement_theta_min 2.5860 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.130 _exptl_absorpt_correction_T_max 0.981 _exptl_absorpt_correction_T_min 0.960 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) 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_crystal_colour Colourless _exptl_crystal_density_diffrn 1.233 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description blocks _exptl_crystal_F_000 1656 _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.18 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0235 _diffrn_reflns_av_unetI/netI 0.0460 _diffrn_reflns_Laue_measured_fraction_full 0.985 _diffrn_reflns_Laue_measured_fraction_max 0.806 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 14630 _diffrn_reflns_point_group_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.806 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.212 _diffrn_reflns_theta_min 2.480 _diffrn_ambient_temperature 173.0 _diffrn_detector_area_resol_mean 16.0382 _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.806 _diffrn_measurement_device_type 'Agilent Xcalibur 3 E' _diffrn_measurement_method 'omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'Enhance (Mo) X-ray Source' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 6329 _reflns_number_total 8424 _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, Agilent Technologies' _computing_data_collection 'CrysAlisPro, Agilent Technologies' _computing_data_reduction 'CrysAlisPro, Agilent Technologies' _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 0.767 _refine_diff_density_min -0.290 _refine_diff_density_rms 0.048 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 523 _refine_ls_number_reflns 8424 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0682 _refine_ls_R_factor_gt 0.0455 _refine_ls_restrained_S_all 1.025 _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^)+(0.0514P)^2^+1.9116P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1070 _refine_ls_wR_factor_ref 0.1201 _refine_special_details ; ? ; _olex2_refinement_description ; ; _atom_sites_solution_hydrogens geom _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 0.50599(14) 0.32347(18) 0.67906(11) 0.0240(5) Uani 1 1 d . . . . . O2 O 0.48158(8) 0.42320(11) 0.64855(6) 0.0287(3) Uani 1 1 d . . . . . Si3 Si 0.43591(3) 0.53152(4) 0.66298(3) 0.02290(14) Uani 1 1 d . . . . . O4 O 0.41850(8) 0.54714(11) 0.73799(6) 0.0245(3) Uani 1 1 d . . . . . B5 B 0.47049(13) 0.56202(18) 0.79852(10) 0.0227(5) Uani 1 1 d . . . . . O6 O 0.55117(8) 0.52032(11) 0.79979(6) 0.0251(3) Uani 1 1 d . . . . . Si7 Si 0.60245(3) 0.41497(4) 0.78964(2) 0.02078(13) Uani 1 1 d . . . . . O8 O 0.55306(8) 0.33021(11) 0.74211(6) 0.0252(3) Uani 1 1 d . . . . . N9 N 0.56924(9) 0.27322(13) 0.62913(8) 0.0238(4) Uani 1 1 d . . . . . C10 C 0.62897(13) 0.20671(18) 0.65168(10) 0.0359(5) Uani 1 1 d . . . . . H10A H 0.6393 0.1948 0.6977 0.043 Uiso 1 1 calc R U . . . C11 C 0.67587(14) 0.1551(2) 0.61055(11) 0.0418(6) Uani 1 1 d . . . . . H11A H 0.7179 0.1084 0.6283 0.050 Uiso 1 1 calc R U . . . C12 C 0.66194(13) 0.17087(17) 0.54332(10) 0.0320(5) Uani 1 1 d . . . . . C13 C 0.60132(14) 0.24178(19) 0.52110(10) 0.0379(6) Uani 1 1 d . . . . . H13A H 0.5906 0.2567 0.4755 0.046 Uiso 1 1 calc R U . . . C14 C 0.55658(13) 0.29064(18) 0.56448(10) 0.0339(5) Uani 1 1 d . . . . . H14A H 0.5150 0.3388 0.5480 0.041 Uiso 1 1 calc R U . . . C15 C 0.71137(13) 0.11582(19) 0.49606(11) 0.0374(5) Uani 1 1 d . . . . . H15A H 0.7293 0.0459 0.5142 0.045 Uiso 1 1 calc R U . . . H15B H 0.6769 0.1038 0.4539 0.045 Uiso 1 1 calc R U . . . C16 C 0.78492(15) 0.1801(2) 0.48372(13) 0.0473(7) Uani 1 1 d . . . . . H16A H 0.7668 0.2493 0.4645 0.057 Uiso 1 1 calc R U . . . H16B H 0.8185 0.1939 0.5261 0.057 Uiso 1 1 calc R U . . . C17 C 0.83599(13) 0.12445(18) 0.43805(11) 0.0362(5) Uani 1 1 d . . . . . C18 C 0.88618(14) 0.04114(19) 0.45932(11) 0.0380(6) Uani 1 1 d . . . . . H18A H 0.8920 0.0214 0.5044 0.046 Uiso 1 1 calc R U . . . C19 C 0.92783(13) -0.01354(18) 0.41582(10) 0.0320(5) Uani 1 1 d . . . . . H19A H 0.9618 -0.0709 0.4316 0.038 Uiso 1 1 calc R U . . . N20 N 0.92209(9) 0.01124(13) 0.35190(8) 0.0235(4) Uani 1 1 d . . . . . C21 C 0.87565(13) 0.09347(16) 0.33088(11) 0.0306(5) Uani 1 1 d . . . . . H21A H 0.8724 0.1131 0.2859 0.037 Uiso 1 1 calc R U . . . C22 C 0.83218(14) 0.15102(18) 0.37219(11) 0.0365(5) Uani 1 1 d . . . . . H22A H 0.7995 0.2090 0.3554 0.044 Uiso 1 1 calc R U . . . C23 C 0.43543(12) 0.23610(17) 0.68035(9) 0.0265(4) Uani 1 1 d . . . . . C24 C 0.44947(15) 0.1460(2) 0.71886(12) 0.0446(6) Uani 1 1 d . . . . . H24A H 0.5007 0.1381 0.7446 0.054 Uiso 1 1 calc R U . . . C25 C 0.39177(19) 0.0676(2) 0.72108(15) 0.0635(8) Uani 1 1 d . . . . . H25A H 0.4037 0.0064 0.7475 0.076 Uiso 1 1 calc R U . . . C26 C 0.31645(18) 0.0784(3) 0.68466(14) 0.0623(8) Uani 1 1 d . . . . . H26A H 0.2761 0.0252 0.6862 0.075 Uiso 1 1 calc R U . . . C27 C 0.30040(15) 0.1663(3) 0.64646(12) 0.0532(7) Uani 1 1 d . . . . . H27A H 0.2486 0.1743 0.6215 0.064 Uiso 1 1 calc R U . . . C28 C 0.35912(13) 0.2439(2) 0.64397(11) 0.0379(5) Uani 1 1 d . . . . . H28A H 0.3471 0.3040 0.6167 0.046 Uiso 1 1 calc R U . . . C29 C 0.33387(12) 0.53610(16) 0.61294(10) 0.0268(4) Uani 1 1 d . . . . . C30 C 0.32523(15) 0.5098(2) 0.54627(11) 0.0411(6) Uani 1 1 d . . . . . H30A H 0.3720 0.4900 0.5263 0.049 Uiso 1 1 calc R U . . . C31 C 0.24978(18) 0.5118(2) 0.50853(13) 0.0526(7) Uani 1 1 d . . . . . H31A H 0.2453 0.4929 0.4634 0.063 Uiso 1 1 calc R U . . . C32 C 0.18222(16) 0.5409(2) 0.53646(14) 0.0518(7) Uani 1 1 d . . . . . H32A H 0.1305 0.5416 0.5108 0.062 Uiso 1 1 calc R U . . . C33 C 0.18871(14) 0.56933(19) 0.60169(14) 0.0434(6) Uani 1 1 d . . . . . H33A H 0.1417 0.5909 0.6208 0.052 Uiso 1 1 calc R U . . . C34 C 0.26356(12) 0.56645(16) 0.63951(11) 0.0320(5) Uani 1 1 d . . . . . H34A H 0.2672 0.5856 0.6846 0.038 Uiso 1 1 calc R U . . . C35 C 0.49712(12) 0.64416(17) 0.63593(9) 0.0281(5) Uani 1 1 d . . . . . C36 C 0.55773(13) 0.6300(2) 0.59461(11) 0.0369(5) Uani 1 1 d . . . . . H36A H 0.5706 0.5603 0.5815 0.044 Uiso 1 1 calc R U . . . C37 C 0.59924(15) 0.7152(2) 0.57243(13) 0.0499(7) Uani 1 1 d . . . . . H37A H 0.6402 0.7036 0.5443 0.060 Uiso 1 1 calc R U . . . C38 C 0.58181(16) 0.8160(2) 0.59072(14) 0.0540(7) Uani 1 1 d . . . . . H38A H 0.6104 0.8743 0.5751 0.065 Uiso 1 1 calc R U . . . C39 C 0.52239(16) 0.8335(2) 0.63206(12) 0.0487(6) Uani 1 1 d . . . . . H39A H 0.5103 0.9034 0.6451 0.058 Uiso 1 1 calc R U . . . C40 C 0.48103(14) 0.74764(18) 0.65408(10) 0.0359(5) Uani 1 1 d . . . . . H40A H 0.4404 0.7597 0.6824 0.043 Uiso 1 1 calc R U . . . C41 C 0.47197(12) 0.68087(16) 0.82618(9) 0.0246(4) Uani 1 1 d . . . . . C42 C 0.40299(13) 0.74434(17) 0.81889(10) 0.0307(5) Uani 1 1 d . . . . . H42A H 0.3543 0.7173 0.7957 0.037 Uiso 1 1 calc R U . . . C43 C 0.40306(15) 0.84614(18) 0.84448(11) 0.0392(6) Uani 1 1 d . . . . . H43A H 0.3549 0.8877 0.8389 0.047 Uiso 1 1 calc R U . . . C44 C 0.47346(16) 0.88671(18) 0.87812(12) 0.0425(6) Uani 1 1 d . . . . . H44A H 0.4738 0.9561 0.8961 0.051 Uiso 1 1 calc R U . . . C45 C 0.54303(15) 0.82614(19) 0.88549(11) 0.0413(6) Uani 1 1 d . . . . . H45A H 0.5918 0.8539 0.9083 0.050 Uiso 1 1 calc R U . . . C46 C 0.54205(14) 0.72446(17) 0.85962(10) 0.0329(5) Uani 1 1 d . . . . . H46A H 0.5906 0.6836 0.8649 0.039 Uiso 1 1 calc R U . . . C47 C 0.62478(12) 0.34461(16) 0.86991(9) 0.0245(4) Uani 1 1 d . . . . . C48 C 0.69512(13) 0.36253(18) 0.91249(9) 0.0312(5) Uani 1 1 d . . . . . H48A H 0.7353 0.4092 0.8994 0.037 Uiso 1 1 calc R U . . . C49 C 0.70832(15) 0.3142(2) 0.97361(10) 0.0402(6) Uani 1 1 d . . . . . H49A H 0.7571 0.3276 1.0017 0.048 Uiso 1 1 calc R U . . . C50 C 0.65089(17) 0.2472(2) 0.99336(11) 0.0463(6) Uani 1 1 d . . . . . H50A H 0.6596 0.2143 1.0353 0.056 Uiso 1 1 calc R U . . . C51 C 0.58042(17) 0.2275(2) 0.95245(12) 0.0505(7) Uani 1 1 d . . . . . H51A H 0.5403 0.1814 0.9662 0.061 Uiso 1 1 calc R U . . . C52 C 0.56795(14) 0.27519(19) 0.89112(11) 0.0387(6) Uani 1 1 d . . . . . H52A H 0.5195 0.2601 0.8630 0.046 Uiso 1 1 calc R U . . . C53 C 0.69791(11) 0.45870(16) 0.75691(9) 0.0246(4) Uani 1 1 d . . . . . C54 C 0.76599(13) 0.39350(19) 0.75856(11) 0.0352(5) Uani 1 1 d . . . . . H54A H 0.7661 0.3274 0.7807 0.042 Uiso 1 1 calc R U . . . C55 C 0.83371(14) 0.4225(2) 0.72875(12) 0.0428(6) Uani 1 1 d . . . . . H55A H 0.8795 0.3767 0.7307 0.051 Uiso 1 1 calc R U . . . C56 C 0.83442(13) 0.5179(2) 0.69630(11) 0.0380(6) Uani 1 1 d . . . . . H56A H 0.8805 0.5377 0.6754 0.046 Uiso 1 1 calc R U . . . C57 C 0.76850(13) 0.58437(18) 0.69423(11) 0.0356(5) Uani 1 1 d . . . . . H57A H 0.7689 0.6501 0.6717 0.043 Uiso 1 1 calc R U . . . C58 C 0.70128(12) 0.55572(17) 0.72493(10) 0.0287(5) Uani 1 1 d . . . . . H58A H 0.6566 0.6033 0.7241 0.034 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 0.0269(11) 0.0265(12) 0.0191(10) -0.0027(9) 0.0047(9) 0.0039(10) O2 0.0361(8) 0.0298(8) 0.0210(7) 0.0013(6) 0.0075(6) 0.0094(6) Si3 0.0257(3) 0.0261(3) 0.0173(3) 0.0025(2) 0.0040(2) 0.0050(2) O4 0.0264(7) 0.0282(7) 0.0194(7) 0.0010(6) 0.0052(6) 0.0039(6) B5 0.0247(11) 0.0242(12) 0.0202(10) 0.0019(9) 0.0078(9) 0.0011(9) O6 0.0234(7) 0.0264(7) 0.0262(7) 0.0008(6) 0.0059(6) 0.0032(6) Si7 0.0214(3) 0.0240(3) 0.0175(2) 0.0008(2) 0.0045(2) 0.0022(2) O8 0.0278(7) 0.0272(7) 0.0207(7) -0.0007(6) 0.0029(6) 0.0009(6) N9 0.0255(8) 0.0253(9) 0.0213(8) 0.0006(7) 0.0051(7) 0.0029(7) C10 0.0429(13) 0.0417(13) 0.0237(10) 0.0043(10) 0.0060(10) 0.0157(11) C11 0.0441(13) 0.0482(15) 0.0344(12) 0.0048(11) 0.0100(11) 0.0252(12) C12 0.0336(11) 0.0336(12) 0.0313(11) -0.0027(10) 0.0134(9) 0.0010(10) C13 0.0449(13) 0.0485(14) 0.0218(10) 0.0003(10) 0.0098(10) 0.0133(11) C14 0.0359(12) 0.0433(13) 0.0228(10) 0.0017(10) 0.0049(9) 0.0156(10) C15 0.0388(12) 0.0390(13) 0.0367(12) -0.0072(11) 0.0143(10) 0.0045(11) C16 0.0536(15) 0.0383(14) 0.0560(16) -0.0178(12) 0.0316(13) -0.0070(12) C17 0.0363(12) 0.0324(12) 0.0441(13) -0.0147(11) 0.0228(11) -0.0112(10) C18 0.0468(13) 0.0435(14) 0.0266(11) -0.0081(10) 0.0167(10) -0.0050(12) C19 0.0372(12) 0.0371(12) 0.0228(10) -0.0021(9) 0.0084(9) -0.0003(10) N20 0.0244(8) 0.0252(9) 0.0224(8) -0.0026(7) 0.0083(7) -0.0048(7) C21 0.0367(12) 0.0247(11) 0.0318(11) 0.0000(9) 0.0098(9) 0.0000(9) C22 0.0387(12) 0.0278(12) 0.0453(13) -0.0035(10) 0.0150(11) 0.0015(10) C23 0.0275(10) 0.0343(12) 0.0188(9) -0.0043(9) 0.0067(8) 0.0008(9) C24 0.0415(13) 0.0482(15) 0.0422(13) 0.0104(12) -0.0030(11) -0.0101(12) C25 0.0700(19) 0.0607(19) 0.0590(18) 0.0190(15) 0.0040(16) -0.0259(16) C26 0.0572(17) 0.081(2) 0.0496(16) -0.0043(16) 0.0105(14) -0.0434(17) C27 0.0350(13) 0.088(2) 0.0365(13) -0.0060(15) 0.0036(11) -0.0197(14) C28 0.0315(12) 0.0552(15) 0.0274(11) -0.0009(11) 0.0047(9) -0.0012(11) C29 0.0319(11) 0.0222(10) 0.0254(10) 0.0045(9) -0.0004(9) 0.0003(9) C30 0.0482(14) 0.0466(14) 0.0267(11) 0.0008(11) -0.0035(10) 0.0013(12) C31 0.0700(19) 0.0507(16) 0.0323(13) 0.0070(12) -0.0149(13) -0.0114(14) C32 0.0427(15) 0.0423(15) 0.0640(18) 0.0216(14) -0.0212(13) -0.0121(12) C33 0.0315(12) 0.0342(13) 0.0627(17) 0.0163(12) -0.0025(11) -0.0031(10) C34 0.0299(11) 0.0268(11) 0.0389(12) 0.0070(10) 0.0019(9) 0.0000(9) C35 0.0265(10) 0.0370(12) 0.0200(9) 0.0059(9) -0.0010(8) 0.0009(9) C36 0.0305(11) 0.0488(14) 0.0319(11) 0.0077(11) 0.0058(9) 0.0016(11) C37 0.0347(13) 0.0685(19) 0.0480(15) 0.0137(14) 0.0115(11) -0.0077(13) C38 0.0481(15) 0.0584(18) 0.0551(16) 0.0137(15) 0.0039(13) -0.0254(14) C39 0.0623(17) 0.0372(14) 0.0445(14) 0.0002(12) -0.0022(13) -0.0144(13) C40 0.0428(13) 0.0370(13) 0.0277(11) 0.0015(10) 0.0030(10) -0.0020(11) C41 0.0320(11) 0.0260(10) 0.0174(9) 0.0037(8) 0.0095(8) 0.0016(9) C42 0.0367(12) 0.0279(11) 0.0290(11) 0.0030(9) 0.0098(9) 0.0045(10) C43 0.0508(14) 0.0291(12) 0.0399(13) 0.0024(10) 0.0148(11) 0.0110(11) C44 0.0629(16) 0.0237(11) 0.0442(14) -0.0083(11) 0.0206(13) -0.0002(11) C45 0.0503(14) 0.0365(13) 0.0381(13) -0.0088(11) 0.0098(11) -0.0094(11) C46 0.0366(12) 0.0302(12) 0.0324(11) -0.0023(10) 0.0064(10) 0.0016(10) C47 0.0278(10) 0.0266(10) 0.0197(9) -0.0005(8) 0.0059(8) 0.0058(9) C48 0.0348(11) 0.0373(12) 0.0218(10) -0.0021(9) 0.0041(9) 0.0044(10) C49 0.0461(13) 0.0499(15) 0.0231(11) -0.0018(11) -0.0017(10) 0.0120(12) C50 0.0720(18) 0.0435(15) 0.0236(11) 0.0112(11) 0.0069(12) 0.0149(14) C51 0.0625(17) 0.0504(16) 0.0400(14) 0.0179(12) 0.0123(13) -0.0078(14) C52 0.0393(13) 0.0441(14) 0.0324(12) 0.0085(11) 0.0028(10) -0.0025(11) C53 0.0240(10) 0.0310(11) 0.0192(9) -0.0011(9) 0.0041(8) 0.0004(9) C54 0.0329(12) 0.0400(13) 0.0347(12) 0.0079(10) 0.0128(10) 0.0082(10) C55 0.0291(12) 0.0583(16) 0.0430(13) 0.0042(13) 0.0127(10) 0.0100(11) C56 0.0279(11) 0.0539(15) 0.0342(12) -0.0036(11) 0.0124(10) -0.0096(11) C57 0.0407(13) 0.0333(12) 0.0344(12) 0.0010(10) 0.0112(10) -0.0093(10) C58 0.0282(10) 0.0295(11) 0.0289(11) 0.0002(9) 0.0053(9) 0.0007(9) _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 1.442(3) . ? B1 O8 1.431(2) . ? B1 N9 1.671(3) . ? B1 C23 1.608(3) . ? O2 Si3 1.6057(14) . ? Si3 O4 1.6085(13) . ? Si3 C29 1.871(2) . ? Si3 C35 1.866(2) . ? O4 B5 1.437(3) . ? B5 O6 1.432(2) . ? B5 N20 1.702(3) 4_566 ? B5 C41 1.603(3) . ? O6 Si7 1.6035(14) . ? Si7 O8 1.6047(14) . ? Si7 C47 1.868(2) . ? Si7 C53 1.8689(19) . ? N9 C10 1.337(3) . ? N9 C14 1.335(2) . ? C10 C11 1.374(3) . ? C11 C12 1.384(3) . ? C12 C13 1.381(3) . ? C12 C15 1.508(3) . ? C13 C14 1.368(3) . ? C15 C16 1.508(3) . ? C16 C17 1.505(3) . ? C17 C18 1.378(3) . ? C17 C22 1.385(3) . ? C18 C19 1.374(3) . ? C19 N20 1.339(3) . ? N20 B5 1.702(3) 4_665 ? N20 C21 1.332(3) . ? C21 C22 1.379(3) . ? C23 C24 1.388(3) . ? C23 C28 1.392(3) . ? C24 C25 1.380(3) . ? C25 C26 1.382(4) . ? C26 C27 1.366(4) . ? C27 C28 1.384(3) . ? C29 C30 1.397(3) . ? C29 C34 1.394(3) . ? C30 C31 1.390(3) . ? C31 C32 1.364(4) . ? C32 C33 1.376(4) . ? C33 C34 1.382(3) . ? C35 C36 1.397(3) . ? C35 C40 1.392(3) . ? C36 C37 1.381(3) . ? C37 C38 1.367(4) . ? C38 C39 1.388(4) . ? C39 C40 1.384(3) . ? C41 C42 1.388(3) . ? C41 C46 1.389(3) . ? C42 C43 1.388(3) . ? C43 C44 1.380(3) . ? C44 C45 1.375(3) . ? C45 C46 1.388(3) . ? C47 C48 1.389(3) . ? C47 C52 1.391(3) . ? C48 C49 1.387(3) . ? C49 C50 1.368(4) . ? C50 C51 1.376(4) . ? C51 C52 1.387(3) . ? C53 C54 1.392(3) . ? C53 C58 1.393(3) . ? C54 C55 1.386(3) . ? C55 C56 1.376(3) . ? C56 C57 1.372(3) . ? C57 C58 1.388(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 B1 N9 103.26(15) . . ? O2 B1 C23 116.02(17) . . ? O8 B1 O2 115.78(17) . . ? O8 B1 N9 105.17(15) . . ? O8 B1 C23 110.21(16) . . ? C23 B1 N9 104.89(15) . . ? B1 O2 Si3 141.00(12) . . ? O2 Si3 O4 114.88(7) . . ? O2 Si3 C29 109.82(8) . . ? O2 Si3 C35 108.10(9) . . ? O4 Si3 C29 105.63(8) . . ? O4 Si3 C35 110.74(8) . . ? C35 Si3 C29 107.43(9) . . ? B5 O4 Si3 133.24(12) . . ? O4 B5 N20 101.82(15) . 4_566 ? O4 B5 C41 114.24(17) . . ? O6 B5 O4 115.49(16) . . ? O6 B5 N20 107.20(15) . 4_566 ? O6 B5 C41 111.22(17) . . ? C41 B5 N20 105.67(14) . 4_566 ? B5 O6 Si7 143.93(13) . . ? O6 Si7 O8 113.07(7) . . ? O6 Si7 C47 109.47(8) . . ? O6 Si7 C53 106.46(8) . . ? O8 Si7 C47 104.60(8) . . ? O8 Si7 C53 111.75(8) . . ? C47 Si7 C53 111.58(9) . . ? B1 O8 Si7 140.58(13) . . ? C10 N9 B1 121.11(16) . . ? C14 N9 B1 120.53(16) . . ? C14 N9 C10 118.07(17) . . ? N9 C10 C11 122.2(2) . . ? C10 C11 C12 120.1(2) . . ? C11 C12 C15 122.2(2) . . ? C13 C12 C11 116.86(19) . . ? C13 C12 C15 120.9(2) . . ? C14 C13 C12 120.3(2) . . ? N9 C14 C13 122.4(2) . . ? C16 C15 C12 111.61(19) . . ? C17 C16 C15 112.06(19) . . ? C18 C17 C16 121.3(2) . . ? C18 C17 C22 116.75(19) . . ? C22 C17 C16 121.9(2) . . ? C19 C18 C17 120.5(2) . . ? N20 C19 C18 122.2(2) . . ? C19 N20 B5 121.11(16) . 4_665 ? C21 N20 B5 120.79(16) . 4_665 ? C21 N20 C19 118.08(17) . . ? N20 C21 C22 122.3(2) . . ? C21 C22 C17 120.2(2) . . ? C24 C23 B1 119.84(19) . . ? C24 C23 C28 116.3(2) . . ? C28 C23 B1 123.85(19) . . ? C25 C24 C23 122.4(2) . . ? C24 C25 C26 119.6(3) . . ? C27 C26 C25 119.5(2) . . ? C26 C27 C28 120.3(2) . . ? C27 C28 C23 121.8(2) . . ? C30 C29 Si3 120.77(17) . . ? C34 C29 Si3 122.33(16) . . ? C34 C29 C30 116.9(2) . . ? C31 C30 C29 121.5(2) . . ? C32 C31 C30 119.9(2) . . ? C31 C32 C33 120.2(2) . . ? C32 C33 C34 120.1(2) . . ? C33 C34 C29 121.4(2) . . ? C36 C35 Si3 122.31(17) . . ? C40 C35 Si3 120.53(16) . . ? C40 C35 C36 117.1(2) . . ? C37 C36 C35 121.2(2) . . ? C38 C37 C36 120.4(2) . . ? C37 C38 C39 120.1(2) . . ? C40 C39 C38 119.1(2) . . ? C39 C40 C35 122.0(2) . . ? C42 C41 B5 121.58(19) . . ? C42 C41 C46 116.91(19) . . ? C46 C41 B5 121.50(18) . . ? C43 C42 C41 122.0(2) . . ? C44 C43 C42 119.7(2) . . ? C45 C44 C43 119.7(2) . . ? C44 C45 C46 120.0(2) . . ? C45 C46 C41 121.8(2) . . ? C48 C47 Si7 122.74(15) . . ? C48 C47 C52 116.96(19) . . ? C52 C47 Si7 120.20(16) . . ? C49 C48 C47 121.9(2) . . ? C50 C49 C48 119.8(2) . . ? C49 C50 C51 119.9(2) . . ? C50 C51 C52 120.0(2) . . ? C51 C52 C47 121.4(2) . . ? C54 C53 Si7 122.11(16) . . ? C54 C53 C58 117.03(18) . . ? C58 C53 Si7 120.67(15) . . ? C55 C54 C53 121.7(2) . . ? C56 C55 C54 119.8(2) . . ? C57 C56 C55 119.9(2) . . ? C56 C57 C58 120.1(2) . . ? C57 C58 C53 121.4(2) . . ? _olex2_submission_special_instructions 'No special instructions were received'