#============================================================================= data_global loop_ _journal_name_full 'European Journal of Chemistry' _journal_coden_ASTM EJCUA9 _journal_volume 15 _journal_issue 3 _journal_year 2024 _journal_page_first 232 _journal_page_last 238 #============================================================================= data_RD1410 _audit_creation_date 2024-04-08 _audit_creation_method ; Olex2 1.3-beta (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _shelxl_version_number 2013-4 _audit_contact_author_address ; Department of Chemistry, Faculty of Science, Rivers State University, Nkpolu-Oroworukwo, Port Harcourt, P.M.B 5080, Nigeria ; _audit_contact_author_email ; bull.okpara@ust.edu.ng ; _audit_contact_author_name ; Okpara Sergeant Bull ; _audit_contact_author_phone ; +2348037966112 ; _publ_contact_author_id_orcid ; https://orcid.org/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 'C69 H57 B3 N3 O6 Si3, 0.6(C10 H8 N2), 1.4(C4 H10 O)' _chemical_formula_sum 'C80.60 H75.80 B3 N4.20 O7.40 Si3' _chemical_formula_weight 1338.35 _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 '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 10.9372(4) _cell_length_b 18.4221(6) _cell_length_c 19.4697(6) _cell_angle_alpha 70.533(3) _cell_angle_beta 86.476(3) _cell_angle_gamma 88.517(3) _cell_volume 3691.6(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5944 _cell_measurement_temperature 173 _cell_measurement_theta_max 27.6940 _cell_measurement_theta_min 2.7730 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.122 _exptl_absorpt_correction_T_max 0.978 _exptl_absorpt_correction_T_min 0.955 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET) (compiled Mar 28 2014,12:25:20) 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 1.204 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description blocks _exptl_crystal_F_000 1410 _exptl_crystal_size_max 0.58 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.2 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0185 _diffrn_reflns_av_unetI/netI 0.0483 _diffrn_reflns_Laue_measured_fraction_full 0.986 _diffrn_reflns_Laue_measured_fraction_max 0.796 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 21463 _diffrn_reflns_point_group_measured_fraction_full 0.986 _diffrn_reflns_point_group_measured_fraction_max 0.796 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.225 _diffrn_reflns_theta_min 2.598 _diffrn_ambient_temperature 173.0 _diffrn_detector_area_resol_mean 16.0382 _diffrn_measured_fraction_theta_full 0.986 _diffrn_measured_fraction_theta_max 0.796 _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 10828 _reflns_number_total 14525 _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 1.121 _refine_diff_density_min -0.903 _refine_diff_density_rms 0.072 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 909 _refine_ls_number_reflns 14525 _refine_ls_number_restraints 293 _refine_ls_R_factor_all 0.0963 _refine_ls_R_factor_gt 0.0721 _refine_ls_restrained_S_all 1.055 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1071P)^2^+4.2863P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1929 _refine_ls_wR_factor_ref 0.2143 _refine_special_details ; ? ; _olex2_refinement_description ; 1. Others Fixed Sof: N101(0.6) C102(0.6) H102(0.6) C103(0.6) H103(0.6) C104(0.6) C105(0.6) H105(0.6) C106(0.6) H106(0.6) C107(0.6) C108(0.6) H108(0.6) C109(0.6) H109(0.6) N110(0.6) C111(0.6) H111(0.6) C112(0.6) H112(0.6) O120(0.4) C121(0.4) H12a(0.4) H12b(0.4) C122(0.4) H12c(0.4) H12d(0.4) H12e(0.4) C123(0.4) H12f(0.4) H12g(0.4) C124(0.4) H12h(0.4) H12i(0.4) H12j(0.4) ; _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 0.6535(3) 0.11947(18) 0.76990(17) 0.0242(6) Uani 1 1 d D . . . . O2 O 0.66305(18) 0.05107(11) 0.83230(10) 0.0261(4) Uani 1 1 d . . . . . Si3 Si 0.69481(7) -0.03886(4) 0.84996(4) 0.02140(18) Uani 1 1 d . . . . . O4 O 0.74322(18) -0.05978(11) 0.77892(11) 0.0283(4) Uani 1 1 d . . . . . B5 B 0.6826(3) -0.07794(19) 0.72329(18) 0.0281(7) Uani 1 1 d . . . . . O6 O 0.57730(18) -0.03155(12) 0.69663(11) 0.0306(5) Uani 1 1 d . . . . . Si7 Si 0.54146(7) 0.05871(5) 0.66862(4) 0.02637(19) Uani 1 1 d D . . . . O8 O 0.61681(18) 0.10954(11) 0.70452(10) 0.0270(4) Uani 1 1 d . . . . . N9 N 0.5370(2) 0.16854(14) 0.79623(13) 0.0281(5) Uani 1 1 d . . . . . C10 C 0.4690(4) 0.2184(3) 0.74734(19) 0.0665(14) Uani 1 1 d . . . . . H10A H 0.4839 0.2240 0.6972 0.080 Uiso 1 1 calc R U . . . C11 C 0.3782(5) 0.2619(3) 0.7666(2) 0.0720(16) Uani 1 1 d . . . . . H11A H 0.3315 0.2966 0.7299 0.086 Uiso 1 1 calc R U . . . C12 C 0.3542(3) 0.25569(17) 0.83851(16) 0.0301(6) Uani 1 1 d . . . . . C13 C 0.4225(3) 0.20221(18) 0.88856(16) 0.0325(7) Uani 1 1 d . . . . . H13A H 0.4078 0.1941 0.9392 0.039 Uiso 1 1 calc R U . . . C14 C 0.5123(3) 0.16034(17) 0.86557(16) 0.0306(6) Uani 1 1 d . . . . . H14A H 0.5584 0.1239 0.9012 0.037 Uiso 1 1 calc R U . . . C15 C 0.2577(3) 0.30340(17) 0.86063(16) 0.0280(6) Uani 1 1 d . . . . . C16 C 0.2186(3) 0.37205(18) 0.81201(18) 0.0357(7) Uani 1 1 d . . . . . H16A H 0.2526 0.3893 0.7632 0.043 Uiso 1 1 calc R U . . . C17 C 0.1303(3) 0.41556(18) 0.83391(18) 0.0371(7) Uani 1 1 d . . . . . H17A H 0.1049 0.4628 0.7997 0.044 Uiso 1 1 calc R U . . . N18 N 0.0793(2) 0.39340(13) 0.90176(13) 0.0267(5) Uani 1 1 d . . . . . C19 C 0.1155(3) 0.32727(19) 0.94951(18) 0.0387(8) Uani 1 1 d . . . . . H19A H 0.0798 0.3115 0.9979 0.046 Uiso 1 1 calc R U . . . C20 C 0.2035(3) 0.2807(2) 0.93087(18) 0.0407(8) Uani 1 1 d . . . . . H20A H 0.2267 0.2334 0.9659 0.049 Uiso 1 1 calc R U . . . B21 B -0.0372(3) 0.44776(18) 0.92202(19) 0.0280(7) Uani 1 1 d . . . . . O22 O 0.00743(18) 0.52547(11) 0.89754(11) 0.0284(4) Uani 1 1 d . . . . . Si23 Si 0.10551(7) 0.57069(4) 0.92739(4) 0.02453(19) Uani 1 1 d . . . . . O24 O 0.05748(19) 0.58737(11) 1.00059(11) 0.0309(5) Uani 1 1 d . . . . . N25 N 0.7893(2) -0.05403(14) 0.65264(13) 0.0268(5) Uani 1 1 d . . . . . C26 C 0.8968(3) -0.0245(3) 0.65605(19) 0.0530(10) Uani 1 1 d . . . . . H26A H 0.9164 -0.0175 0.7003 0.064 Uiso 1 1 calc R U . . . C27 C 0.9812(4) -0.0036(3) 0.5974(2) 0.0622(13) Uani 1 1 d . . . . . H27A H 1.0580 0.0167 0.6022 0.075 Uiso 1 1 calc R U . . . C28 C 0.9557(3) -0.01174(17) 0.53236(15) 0.0301(6) Uani 1 1 d . . . . . C29 C 0.8434(3) -0.0426(2) 0.53004(19) 0.0480(9) Uani 1 1 d . . . . . H29A H 0.8208 -0.0496 0.4864 0.058 Uiso 1 1 calc R U . . . C30 C 0.7644(3) -0.0632(2) 0.59047(19) 0.0486(10) Uani 1 1 d . . . . . H30A H 0.6880 -0.0851 0.5876 0.058 Uiso 1 1 calc R U . . . C31 C 0.7695(3) 0.17793(18) 0.75444(18) 0.0276(16) Uani 0.769(9) 1 d DG U P A 1 C32 C 0.7761(4) 0.2411(2) 0.69064(17) 0.0513(16) Uani 0.769(9) 1 d G U P A 1 H32A H 0.7156 0.2485 0.6559 0.062 Uiso 0.769(9) 1 calc R U P A 1 C33 C 0.8712(5) 0.2934(2) 0.67762(18) 0.068(2) Uani 0.769(9) 1 d G U P A 1 H33A H 0.8757 0.3366 0.6340 0.082 Uiso 0.769(9) 1 calc R U P A 1 C34 C 0.9598(4) 0.2826(2) 0.7284(2) 0.069(2) Uani 0.769(9) 1 d G U P A 1 H34A H 1.0248 0.3183 0.7195 0.083 Uiso 0.769(9) 1 calc R U P A 1 C35 C 0.9532(3) 0.2194(3) 0.7922(2) 0.0575(16) Uani 0.769(9) 1 d G U P A 1 H35A H 1.0137 0.2120 0.8269 0.069 Uiso 0.769(9) 1 calc R U P A 1 C36 C 0.8581(4) 0.1671(2) 0.8052(2) 0.0422(12) Uani 0.769(9) 1 d G U P A 1 H36A H 0.8536 0.1239 0.8488 0.051 Uiso 0.769(9) 1 calc R U P A 1 C31' C 0.7797(11) 0.1724(7) 0.7553(7) 0.039(6) Uiso 0.231(9) 1 d DG U P A 2 C32' C 0.8307(12) 0.2076(8) 0.6851(6) 0.042(4) Uiso 0.231(9) 1 d G U P A 2 H32B H 0.7964 0.1991 0.6447 0.051 Uiso 0.231(9) 1 calc R U P A 2 C33' C 0.9319(12) 0.2551(9) 0.6740(6) 0.051(4) Uiso 0.231(9) 1 d G U P A 2 H33B H 0.9667 0.2792 0.6260 0.062 Uiso 0.231(9) 1 calc R U P A 2 C34' C 0.9820(12) 0.2675(10) 0.7330(8) 0.060(5) Uiso 0.231(9) 1 d G U P A 2 H34B H 1.0512 0.3000 0.7254 0.072 Uiso 0.231(9) 1 calc R U P A 2 C35' C 0.9310(15) 0.2323(11) 0.8032(7) 0.064(6) Uiso 0.231(9) 1 d G U P A 2 H35B H 0.9653 0.2407 0.8435 0.077 Uiso 0.231(9) 1 calc R U P A 2 C36' C 0.8299(14) 0.1847(9) 0.8143(6) 0.039(4) Uiso 0.231(9) 1 d G U P A 2 H36B H 0.7951 0.1607 0.8622 0.047 Uiso 0.231(9) 1 calc R U P A 2 C37 C 0.8206(3) -0.06939(16) 0.91434(16) 0.0288(6) Uani 1 1 d . . . . . C38 C 0.8118(4) -0.0580(2) 0.98164(19) 0.0439(8) Uani 1 1 d . . . . . H38A H 0.7414 -0.0331 0.9947 0.053 Uiso 1 1 calc R U . . . C39 C 0.9052(4) -0.0828(2) 1.0303(2) 0.0592(11) Uani 1 1 d . . . . . H39A H 0.8998 -0.0733 1.0754 0.071 Uiso 1 1 calc R U . . . C40 C 1.0059(3) -0.1214(3) 1.0121(2) 0.0600(11) Uani 1 1 d . . . . . H40A H 1.0693 -0.1387 1.0451 0.072 Uiso 1 1 calc R U . . . C41 C 1.0142(3) -0.1344(3) 0.9475(2) 0.0608(12) Uani 1 1 d . . . . . H41A H 1.0830 -0.1614 0.9356 0.073 Uiso 1 1 calc R U . . . C42 C 0.9228(3) -0.1087(2) 0.8987(2) 0.0442(8) Uani 1 1 d . . . . . H42A H 0.9302 -0.1181 0.8535 0.053 Uiso 1 1 calc R U . . . C43 C 0.5551(2) -0.09468(16) 0.89689(14) 0.0231(6) Uani 1 1 d . . . . . C44 C 0.5514(3) -0.17443(17) 0.91374(16) 0.0289(6) Uani 1 1 d . . . . . H44A H 0.6198 -0.2003 0.8998 0.035 Uiso 1 1 calc R U . . . C45 C 0.4498(3) -0.21665(18) 0.95053(18) 0.0349(7) Uani 1 1 d . . . . . H45A H 0.4487 -0.2708 0.9608 0.042 Uiso 1 1 calc R U . . . C46 C 0.3505(3) -0.18012(19) 0.97219(18) 0.0364(7) Uani 1 1 d . . . . . H46A H 0.2816 -0.2092 0.9981 0.044 Uiso 1 1 calc R U . . . C47 C 0.3516(3) -0.10152(19) 0.9561(2) 0.0390(8) Uani 1 1 d . . . . . H47A H 0.2830 -0.0761 0.9704 0.047 Uiso 1 1 calc R U . . . C48 C 0.4529(3) -0.05931(18) 0.91892(18) 0.0348(7) Uani 1 1 d . . . . . H48A H 0.4527 -0.0051 0.9082 0.042 Uiso 1 1 calc R U . . . C49 C 0.6580(3) -0.16859(18) 0.74309(16) 0.0356(7) Uani 1 1 d . . . . . C50 C 0.7518(4) -0.2223(2) 0.7701(2) 0.0494(9) Uani 1 1 d . . . . . H50A H 0.8313 -0.2045 0.7733 0.059 Uiso 1 1 calc R U . . . C51 C 0.7307(5) -0.3009(2) 0.7922(3) 0.0672(13) Uani 1 1 d . . . . . H51A H 0.7951 -0.3364 0.8106 0.081 Uiso 1 1 calc R U . . . C52 C 0.6158(6) -0.3273(2) 0.7872(3) 0.0747(15) Uani 1 1 d . . . . . H52A H 0.6015 -0.3811 0.8014 0.090 Uiso 1 1 calc R U . . . C53 C 0.5218(5) -0.2760(2) 0.7619(2) 0.0616(12) Uani 1 1 d . . . . . H53A H 0.4424 -0.2943 0.7593 0.074 Uiso 1 1 calc R U . . . C54 C 0.5434(4) -0.1972(2) 0.74009(18) 0.0429(8) Uani 1 1 d . . . . . H54A H 0.4780 -0.1622 0.7227 0.052 Uiso 1 1 calc R U . . . C55 C 0.3711(3) 0.0609(3) 0.6878(3) 0.0349(16) Uani 0.745(11) 1 d DG U P B 1 C56 C 0.3172(5) 0.0072(3) 0.7499(3) 0.0435(17) Uani 0.745(11) 1 d G U P B 1 H56A H 0.3644 -0.0345 0.7791 0.052 Uiso 0.745(11) 1 calc R U P B 1 C57 C 0.1942(5) 0.0145(3) 0.7694(3) 0.062(2) Uani 0.745(11) 1 d G U P B 1 H57A H 0.1574 -0.0222 0.8118 0.075 Uiso 0.745(11) 1 calc R U P B 1 C58 C 0.1252(3) 0.0754(3) 0.7268(4) 0.076(2) Uani 0.745(11) 1 d G U P B 1 H58A H 0.0411 0.0804 0.7401 0.091 Uiso 0.745(11) 1 calc R U P B 1 C59 C 0.1790(3) 0.1291(3) 0.6647(4) 0.086(3) Uani 0.745(11) 1 d G U P B 1 H59A H 0.1318 0.1707 0.6356 0.103 Uiso 0.745(11) 1 calc R U P B 1 C60 C 0.3020(3) 0.1218(3) 0.6452(3) 0.0596(19) Uani 0.745(11) 1 d G U P B 1 H60A H 0.3388 0.1585 0.6028 0.072 Uiso 0.745(11) 1 calc R U P B 1 C55' C 0.3721(10) 0.0697(9) 0.6954(8) 0.032(5) Uiso 0.255(11) 1 d DG U P B 2 C56' C 0.3172(16) 0.0014(7) 0.7392(11) 0.038(4) Uiso 0.255(11) 1 d G U P B 2 H56B H 0.3618 -0.0456 0.7502 0.045 Uiso 0.255(11) 1 calc R U P B 2 C57' C 0.1971(17) 0.0020(7) 0.7668(9) 0.059(5) Uiso 0.255(11) 1 d G U P B 2 H57B H 0.1596 -0.0446 0.7968 0.070 Uiso 0.255(11) 1 calc R U P B 2 C58' C 0.1319(11) 0.0709(9) 0.7507(8) 0.055(5) Uiso 0.255(11) 1 d G U P B 2 H58B H 0.0498 0.0713 0.7696 0.066 Uiso 0.255(11) 1 calc R U P B 2 C59' C 0.1868(10) 0.1392(7) 0.7068(9) 0.065(5) Uiso 0.255(11) 1 d G U P B 2 H59B H 0.1423 0.1863 0.6958 0.078 Uiso 0.255(11) 1 calc R U P B 2 C60' C 0.3069(10) 0.1386(7) 0.6792(8) 0.043(4) Uiso 0.255(11) 1 d G U P B 2 H60B H 0.3445 0.1853 0.6492 0.052 Uiso 0.255(11) 1 calc R U P B 2 C61 C 0.5886(4) 0.0977(3) 0.56834(15) 0.0432(17) Uani 0.697(7) 1 d DG U P B 1 C62 C 0.5273(4) 0.0744(4) 0.5189(2) 0.084(3) Uani 0.697(7) 1 d G U P B 1 H62A H 0.4600 0.0402 0.5354 0.100 Uiso 0.697(7) 1 calc R U P B 1 C63 C 0.5646(5) 0.1011(4) 0.44522(19) 0.113(4) Uani 0.697(7) 1 d G U P B 1 H63A H 0.5227 0.0851 0.4114 0.135 Uiso 0.697(7) 1 calc R U P B 1 C64 C 0.6632(5) 0.1511(4) 0.42107(16) 0.094(3) Uani 0.697(7) 1 d G U P B 1 H64A H 0.6886 0.1693 0.3707 0.113 Uiso 0.697(7) 1 calc R U P B 1 C65 C 0.7244(4) 0.1744(3) 0.4706(2) 0.069(2) Uani 0.697(7) 1 d G U P B 1 H65A H 0.7918 0.2086 0.4541 0.083 Uiso 0.697(7) 1 calc R U P B 1 C66 C 0.6871(4) 0.1477(3) 0.5442(2) 0.0470(15) Uani 0.697(7) 1 d G U P B 1 H66A H 0.7290 0.1637 0.5780 0.056 Uiso 0.697(7) 1 calc R U P B 1 C61' C 0.5670(10) 0.1110(5) 0.5664(4) 0.023(3) Uiso 0.303(7) 1 d DG U P B 2 C62' C 0.4735(7) 0.1328(6) 0.5182(4) 0.052(3) Uiso 0.303(7) 1 d G U P B 2 H62B H 0.3906 0.1235 0.5359 0.062 Uiso 0.303(7) 1 calc R U P B 2 C63' C 0.5015(8) 0.1681(6) 0.4440(4) 0.057(4) Uiso 0.303(7) 1 d G . P B 2 H63B H 0.4376 0.1830 0.4111 0.068 Uiso 0.303(7) 1 calc R U P B 2 C64' C 0.6229(9) 0.1816(6) 0.4180(4) 0.041(3) Uiso 0.303(7) 1 d G U P B 2 H64B H 0.6420 0.2057 0.3673 0.050 Uiso 0.303(7) 1 calc R U P B 2 C65' C 0.7164(7) 0.1598(7) 0.4662(6) 0.072(5) Uiso 0.303(7) 1 d G U P B 2 H65B H 0.7994 0.1690 0.4484 0.087 Uiso 0.303(7) 1 calc R U P B 2 C66' C 0.6884(8) 0.1245(6) 0.5404(5) 0.036(3) Uiso 0.303(7) 1 d G U P B 2 H66B H 0.7523 0.1096 0.5733 0.043 Uiso 0.303(7) 1 calc R U P B 2 C67 C -0.1442(3) 0.43530(17) 0.87397(17) 0.0308(7) Uani 1 1 d . . . . . C68 C -0.2037(4) 0.3647(2) 0.8926(2) 0.0495(9) Uani 1 1 d . . . . . H68A H -0.1852 0.3254 0.9367 0.059 Uiso 1 1 calc R U . . . C69 C -0.2888(4) 0.3498(3) 0.8492(3) 0.0619(12) Uani 1 1 d . . . . . H69A H -0.3274 0.3010 0.8638 0.074 Uiso 1 1 calc R U . . . C70 C -0.3173(4) 0.4055(3) 0.7854(2) 0.0569(11) Uani 1 1 d . . . . . H70A H -0.3750 0.3954 0.7552 0.068 Uiso 1 1 calc R U . . . C71 C -0.2613(4) 0.4765(2) 0.7653(2) 0.0549(10) Uani 1 1 d . . . . . H71A H -0.2811 0.5157 0.7214 0.066 Uiso 1 1 calc R U . . . C72 C -0.1762(3) 0.4906(2) 0.8093(2) 0.0431(8) Uani 1 1 d . . . . . H72A H -0.1385 0.5397 0.7947 0.052 Uiso 1 1 calc R U . . . C73 C 0.1265(3) 0.66670(16) 0.85443(16) 0.0284(6) Uani 1 1 d . . . . . C74 C 0.0751(3) 0.6864(2) 0.7875(2) 0.0458(8) Uani 1 1 d . . . . . H74A H 0.0275 0.6494 0.7769 0.055 Uiso 1 1 calc R U . . . C75 C 0.0912(4) 0.7588(2) 0.7355(2) 0.0555(10) Uani 1 1 d . . . . . H75A H 0.0554 0.7708 0.6898 0.067 Uiso 1 1 calc R U . . . C76 C 0.1592(4) 0.8134(2) 0.7502(2) 0.0494(9) Uani 1 1 d . . . . . H76A H 0.1678 0.8636 0.7155 0.059 Uiso 1 1 calc R U . . . C77 C 0.2139(4) 0.7945(2) 0.8149(2) 0.0561(10) Uani 1 1 d . . . . . H77A H 0.2635 0.8311 0.8247 0.067 Uiso 1 1 calc R U . . . C78 C 0.1973(4) 0.72249(19) 0.8662(2) 0.0475(9) Uani 1 1 d . . . . . H78A H 0.2355 0.7106 0.9111 0.057 Uiso 1 1 calc R U . . . C79 C 0.2541(3) 0.51633(16) 0.94069(17) 0.0280(6) Uani 1 1 d . . . . . C80 C 0.3417(3) 0.5289(2) 0.8832(2) 0.0434(8) Uani 1 1 d . . . . . H80A H 0.3286 0.5687 0.8384 0.052 Uiso 1 1 calc R U . . . C81 C 0.4478(3) 0.4848(2) 0.8896(2) 0.0527(10) Uani 1 1 d . . . . . H81A H 0.5054 0.4939 0.8491 0.063 Uiso 1 1 calc R U . . . C82 C 0.4699(3) 0.4282(2) 0.9541(2) 0.0493(9) Uani 1 1 d . . . . . H82A H 0.5431 0.3985 0.9588 0.059 Uiso 1 1 calc R U . . . C83 C 0.3854(4) 0.4148(2) 1.0121(2) 0.0520(10) Uani 1 1 d . . . . . H83A H 0.3999 0.3753 1.0568 0.062 Uiso 1 1 calc R U . . . C84 C 0.2789(3) 0.4587(2) 1.00559(19) 0.0415(8) Uani 1 1 d . . . . . H84A H 0.2219 0.4491 1.0464 0.050 Uiso 1 1 calc R U . . . O90 O 0.2123(6) 0.5319(3) 0.6554(3) 0.1268(17) Uani 1 1 d . . . . . C91 C 0.1006(9) 0.5603(6) 0.6310(5) 0.143(3) Uani 1 1 d . . . . . H91A H 0.1139 0.6017 0.5834 0.171 Uiso 1 1 calc R U . . . H91B H 0.0615 0.5841 0.6656 0.171 Uiso 1 1 calc R U . . . C92 C 0.4141(9) 0.5518(6) 0.6829(5) 0.147(3) Uani 1 1 d . . . . . H92A H 0.4710 0.5895 0.6883 0.220 Uiso 1 1 calc R U . . . H92B H 0.4469 0.5319 0.6447 0.220 Uiso 1 1 calc R U . . . H92C H 0.4038 0.5092 0.7292 0.220 Uiso 1 1 calc R U . . . C93 C 0.2935(9) 0.5893(4) 0.6626(4) 0.124(3) Uani 1 1 d . . . . . H93A H 0.2597 0.6100 0.7007 0.149 Uiso 1 1 calc R U . . . H93B H 0.3029 0.6325 0.6159 0.149 Uiso 1 1 calc R U . . . C94 C 0.0133(11) 0.5038(8) 0.6219(7) 0.202(5) Uani 1 1 d . . . . . H94A H -0.0628 0.5304 0.6033 0.302 Uiso 1 1 calc R U . . . H94B H -0.0046 0.4638 0.6691 0.302 Uiso 1 1 calc R U . . . H94C H 0.0499 0.4802 0.5872 0.302 Uiso 1 1 calc R U . . . N101 N 0.5242(7) 0.3953(5) 0.5702(4) 0.157(4) Uani 0.6 1 d G U P C 1 C102 C 0.4040(8) 0.4181(4) 0.5793(4) 0.154(4) Uani 0.6 1 d G U P C 1 H10B H 0.3863 0.4540 0.6042 0.185 Uiso 0.6 1 calc R U P C 1 C103 C 0.3096(6) 0.3886(4) 0.5521(4) 0.0774(19) Uani 0.6 1 d DG U P C 1 H10C H 0.2274 0.4043 0.5583 0.093 Uiso 0.6 1 calc R U P C 1 C104 C 0.3354(6) 0.3362(4) 0.5157(3) 0.130(4) Uani 0.6 1 d DG U P C 1 C105 C 0.4557(8) 0.3133(4) 0.5065(4) 0.147(5) Uani 0.6 1 d DG U P C 1 H10D H 0.4734 0.2775 0.4816 0.176 Uiso 0.6 1 calc R U P C 1 C106 C 0.5501(6) 0.3429(5) 0.5338(5) 0.137(4) Uani 0.6 1 d G U P C 1 H10E H 0.6323 0.3272 0.5275 0.164 Uiso 0.6 1 calc R U P C 1 C107 C 0.2358(6) 0.3040(4) 0.4904(4) 0.131(4) Uani 0.6 1 d DG U P C 1 C108 C 0.1252(7) 0.2877(5) 0.5315(3) 0.124(4) Uani 0.6 1 d DG U P C 1 H10F H 0.1144 0.2991 0.5756 0.149 Uiso 0.6 1 calc R U P C 1 C109 C 0.0303(6) 0.2547(5) 0.5080(5) 0.129(4) Uani 0.6 1 d G U P C 1 H10G H -0.0453 0.2435 0.5360 0.154 Uiso 0.6 1 calc R U P C 1 N110 N 0.0461(7) 0.2379(4) 0.4435(5) 0.149(4) Uani 0.6 1 d G U P C 1 C111 C 0.1567(9) 0.2542(5) 0.4024(4) 0.139(4) Uani 0.6 1 d G U P C 1 H11B H 0.1675 0.2427 0.3583 0.167 Uiso 0.6 1 calc R U P C 1 C112 C 0.2516(7) 0.2872(5) 0.4259(4) 0.125(4) Uani 0.6 1 d DG U P C 1 H11C H 0.3272 0.2984 0.3979 0.150 Uiso 0.6 1 calc R U P C 1 O120 O 0.2613(17) 0.4948(9) 0.4726(8) 0.205(7) Uiso 0.4 1 d D U P D 2 C121 C 0.2894(12) 0.4254(7) 0.5271(6) 0.073(2) Uiso 0.4 1 d D U P D 2 H12A H 0.3795 0.4198 0.5290 0.088 Uiso 0.4 1 calc R U P D 2 H12B H 0.2583 0.3820 0.5141 0.088 Uiso 0.4 1 calc R U P D 2 C122 C 0.2346(17) 0.4207(11) 0.6025(7) 0.118(5) Uiso 0.4 1 d D U P D 2 H12C H 0.2567 0.3711 0.6382 0.177 Uiso 0.4 1 calc R U P D 2 H12D H 0.1453 0.4251 0.6013 0.177 Uiso 0.4 1 calc R U P D 2 H12E H 0.2668 0.4627 0.6164 0.177 Uiso 0.4 1 calc R U P D 2 C123 C 0.346(2) 0.5484(12) 0.4307(14) 0.215(10) Uiso 0.4 1 d D U P D 2 H12F H 0.3444 0.5523 0.3788 0.258 Uiso 0.4 1 calc R U P D 2 H12G H 0.4295 0.5326 0.4471 0.258 Uiso 0.4 1 calc R U P D 2 C124 C 0.313(3) 0.6241(12) 0.4394(18) 0.222(12) Uiso 0.4 1 d D U P D 2 H12H H 0.3711 0.6633 0.4095 0.332 Uiso 0.4 1 calc R U P D 2 H12I H 0.3168 0.6199 0.4908 0.332 Uiso 0.4 1 calc R U P D 2 H12J H 0.2300 0.6388 0.4237 0.332 Uiso 0.4 1 calc R U P D 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 B1 0.0290(16) 0.0210(15) 0.0227(15) -0.0082(12) 0.0007(12) 0.0019(12) O2 0.0323(11) 0.0233(10) 0.0227(10) -0.0082(8) 0.0015(8) 0.0022(8) Si3 0.0218(4) 0.0219(4) 0.0201(4) -0.0070(3) 0.0016(3) 0.0011(3) O4 0.0301(11) 0.0286(11) 0.0273(10) -0.0121(9) 0.0064(8) -0.0005(8) B5 0.0326(17) 0.0284(17) 0.0245(16) -0.0119(14) 0.0086(13) -0.0023(14) O6 0.0268(10) 0.0336(11) 0.0356(11) -0.0183(9) 0.0063(9) -0.0030(9) Si7 0.0254(4) 0.0336(4) 0.0203(4) -0.0095(3) 0.0020(3) -0.0038(3) O8 0.0314(11) 0.0272(10) 0.0240(10) -0.0110(8) -0.0001(8) 0.0020(8) N9 0.0330(13) 0.0265(13) 0.0251(12) -0.0096(10) -0.0011(10) 0.0079(10) C10 0.096(3) 0.076(3) 0.0244(17) -0.0151(18) -0.0076(19) 0.059(3) C11 0.100(4) 0.084(3) 0.0325(19) -0.023(2) -0.018(2) 0.068(3) C12 0.0319(15) 0.0304(16) 0.0310(15) -0.0146(13) -0.0014(12) 0.0058(12) C13 0.0386(17) 0.0338(17) 0.0244(15) -0.0104(13) 0.0039(13) 0.0065(13) C14 0.0365(16) 0.0312(16) 0.0240(14) -0.0095(12) -0.0033(12) 0.0085(13) C15 0.0273(14) 0.0277(15) 0.0330(16) -0.0160(13) -0.0003(12) 0.0029(12) C16 0.0399(17) 0.0288(16) 0.0333(16) -0.0061(13) 0.0116(14) 0.0038(13) C17 0.0424(18) 0.0254(16) 0.0368(17) -0.0041(13) 0.0099(14) 0.0063(13) N18 0.0248(12) 0.0225(12) 0.0345(13) -0.0128(10) 0.0051(10) -0.0022(9) C19 0.0474(19) 0.0331(17) 0.0324(17) -0.0088(14) 0.0077(14) 0.0074(14) C20 0.052(2) 0.0356(18) 0.0324(17) -0.0103(14) 0.0023(15) 0.0160(15) B21 0.0249(16) 0.0225(16) 0.0392(19) -0.0158(14) 0.0101(14) -0.0038(13) O22 0.0261(10) 0.0230(10) 0.0385(12) -0.0145(9) 0.0042(9) -0.0019(8) Si23 0.0224(4) 0.0203(4) 0.0317(4) -0.0110(3) 0.0071(3) -0.0022(3) O24 0.0332(11) 0.0260(11) 0.0360(12) -0.0155(9) 0.0084(9) -0.0023(9) N25 0.0272(12) 0.0278(13) 0.0253(12) -0.0098(10) 0.0056(10) -0.0007(10) C26 0.042(2) 0.094(3) 0.0258(17) -0.0231(19) 0.0062(15) -0.027(2) C27 0.040(2) 0.117(4) 0.0317(19) -0.027(2) 0.0107(16) -0.037(2) C28 0.0295(15) 0.0341(16) 0.0254(15) -0.0094(13) 0.0057(13) -0.0013(13) C29 0.0429(19) 0.079(3) 0.0325(18) -0.0334(18) 0.0109(15) -0.0209(18) C30 0.0344(18) 0.081(3) 0.042(2) -0.037(2) 0.0142(15) -0.0232(18) C31 0.034(3) 0.025(2) 0.027(2) -0.0136(17) 0.0041(16) -0.0004(16) C32 0.071(4) 0.042(3) 0.037(2) -0.006(2) -0.001(2) -0.021(3) C33 0.097(5) 0.052(4) 0.050(3) -0.008(3) 0.007(3) -0.039(4) C34 0.070(4) 0.059(4) 0.078(4) -0.023(3) 0.013(3) -0.047(4) C35 0.041(3) 0.070(4) 0.065(4) -0.026(3) -0.001(3) -0.022(3) C36 0.033(2) 0.051(3) 0.046(3) -0.019(2) 0.001(2) -0.007(2) C37 0.0267(14) 0.0253(15) 0.0301(15) -0.0032(12) -0.0028(12) -0.0044(11) C38 0.055(2) 0.0369(19) 0.0427(19) -0.0159(16) -0.0173(17) 0.0071(16) C39 0.077(3) 0.057(2) 0.049(2) -0.0186(19) -0.031(2) -0.002(2) C40 0.035(2) 0.069(3) 0.064(3) -0.002(2) -0.0219(19) -0.0041(19) C41 0.0269(18) 0.080(3) 0.059(3) -0.001(2) -0.0017(17) 0.0108(18) C42 0.0262(16) 0.057(2) 0.0408(19) -0.0053(16) 0.0023(14) 0.0064(15) C43 0.0242(13) 0.0256(14) 0.0193(13) -0.0071(11) -0.0014(11) 0.0013(11) C44 0.0286(15) 0.0299(15) 0.0282(15) -0.0102(12) 0.0004(12) 0.0049(12) C45 0.0370(17) 0.0246(15) 0.0412(18) -0.0082(13) -0.0016(14) -0.0036(13) C46 0.0300(16) 0.0377(18) 0.0392(18) -0.0104(14) 0.0054(13) -0.0093(13) C47 0.0247(15) 0.0404(19) 0.056(2) -0.0229(16) 0.0097(14) -0.0028(13) C48 0.0314(16) 0.0291(16) 0.0461(19) -0.0167(14) 0.0067(14) -0.0029(13) C49 0.052(2) 0.0300(16) 0.0263(15) -0.0146(13) 0.0147(14) -0.0065(14) C50 0.059(2) 0.0320(18) 0.056(2) -0.0169(17) 0.0183(18) 0.0002(16) C51 0.093(4) 0.031(2) 0.071(3) -0.013(2) 0.022(3) 0.000(2) C52 0.124(5) 0.030(2) 0.067(3) -0.016(2) 0.024(3) -0.018(3) C53 0.088(3) 0.046(2) 0.054(2) -0.022(2) 0.014(2) -0.030(2) C54 0.060(2) 0.0390(19) 0.0315(17) -0.0148(15) 0.0106(16) -0.0175(16) C55 0.031(3) 0.035(3) 0.041(3) -0.017(2) -0.0038(19) 0.0008(18) C56 0.033(3) 0.050(3) 0.051(4) -0.023(3) 0.013(2) -0.006(2) C57 0.037(3) 0.070(4) 0.088(5) -0.040(4) 0.027(3) -0.012(3) C58 0.024(3) 0.103(5) 0.123(7) -0.069(5) 0.000(3) 0.006(3) C59 0.049(4) 0.091(5) 0.128(7) -0.048(5) -0.034(4) 0.033(4) C60 0.040(3) 0.057(3) 0.076(4) -0.012(3) -0.013(3) 0.009(2) C61 0.041(3) 0.062(4) 0.023(3) -0.009(2) -0.001(2) -0.007(3) C62 0.059(4) 0.166(8) 0.031(3) -0.039(4) 0.008(3) -0.050(5) C63 0.076(5) 0.236(11) 0.030(3) -0.045(5) 0.002(3) -0.060(6) C64 0.072(5) 0.167(8) 0.028(3) -0.014(4) 0.011(3) -0.025(6) C65 0.062(4) 0.091(5) 0.033(3) 0.006(3) 0.015(3) -0.023(4) C66 0.058(4) 0.047(4) 0.035(3) -0.012(3) 0.006(2) -0.018(3) C67 0.0255(14) 0.0303(16) 0.0427(17) -0.0219(14) 0.0094(13) -0.0015(12) C68 0.051(2) 0.044(2) 0.056(2) -0.0189(18) -0.0003(18) -0.0178(17) C69 0.059(3) 0.061(3) 0.076(3) -0.035(2) 0.002(2) -0.028(2) C70 0.042(2) 0.078(3) 0.068(3) -0.048(3) -0.0057(19) -0.008(2) C71 0.048(2) 0.060(3) 0.061(2) -0.024(2) -0.0147(19) 0.0064(19) C72 0.0366(18) 0.0370(19) 0.060(2) -0.0208(17) -0.0057(16) 0.0013(14) C73 0.0251(14) 0.0247(15) 0.0340(16) -0.0096(12) 0.0092(12) -0.0007(11) C74 0.046(2) 0.044(2) 0.043(2) -0.0082(16) -0.0045(16) -0.0124(16) C75 0.061(2) 0.052(2) 0.041(2) 0.0016(18) -0.0096(18) -0.0036(19) C76 0.059(2) 0.0288(18) 0.050(2) -0.0012(16) 0.0083(18) -0.0007(16) C77 0.075(3) 0.0323(19) 0.057(2) -0.0082(17) -0.003(2) -0.0155(18) C78 0.065(2) 0.0290(17) 0.046(2) -0.0070(15) -0.0089(18) -0.0123(16) C79 0.0261(14) 0.0219(14) 0.0384(16) -0.0138(13) 0.0031(12) -0.0017(11) C80 0.0374(18) 0.0346(18) 0.048(2) -0.0034(15) 0.0132(15) 0.0036(14) C81 0.0365(19) 0.039(2) 0.072(3) -0.0103(19) 0.0268(18) 0.0002(15) C82 0.0319(18) 0.0364(19) 0.077(3) -0.0167(19) 0.0001(18) 0.0094(15) C83 0.055(2) 0.048(2) 0.050(2) -0.0136(18) -0.0081(18) 0.0219(18) C84 0.0431(19) 0.043(2) 0.0370(18) -0.0128(15) 0.0035(15) 0.0093(15) O90 0.162(5) 0.102(4) 0.104(4) -0.019(3) 0.000(3) 0.011(4) C91 0.138(8) 0.151(8) 0.116(6) -0.018(6) -0.004(6) 0.053(7) C92 0.152(8) 0.161(9) 0.127(7) -0.048(6) 0.006(6) -0.014(7) C93 0.175(8) 0.080(5) 0.119(6) -0.037(4) 0.019(6) -0.024(5) C94 0.164(10) 0.255(15) 0.196(12) -0.086(11) -0.013(9) -0.024(10) N101 0.207(10) 0.103(7) 0.131(8) -0.005(6) 0.023(8) 0.020(8) C102 0.155(8) 0.139(8) 0.145(8) -0.012(7) -0.021(8) -0.019(8) C103 0.081(3) 0.081(3) 0.078(2) -0.037(2) -0.0017(18) -0.0041(19) C104 0.124(7) 0.104(7) 0.130(7) -0.002(6) 0.010(7) 0.017(6) C105 0.148(10) 0.096(8) 0.145(9) 0.021(7) 0.025(9) 0.021(8) C106 0.202(11) 0.075(7) 0.107(8) 0.005(6) 0.001(8) -0.038(8) C107 0.091(7) 0.166(9) 0.088(6) 0.025(7) -0.018(6) -0.022(7) C108 0.079(6) 0.148(9) 0.110(8) 0.005(7) -0.004(6) 0.019(7) C109 0.108(8) 0.126(9) 0.138(9) -0.026(8) 0.002(8) -0.006(7) N110 0.182(10) 0.146(8) 0.117(8) -0.042(7) -0.013(7) 0.048(8) C111 0.135(10) 0.168(10) 0.101(8) -0.028(8) -0.026(7) 0.052(9) C112 0.150(9) 0.156(9) 0.075(6) -0.045(6) -0.022(6) 0.022(8) _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 1.436(4) . ? B1 O8 1.427(4) . ? B1 N9 1.695(4) . ? B1 C31 1.633(4) . ? B1 C31' 1.665(10) . ? O2 Si3 1.609(2) . ? Si3 O4 1.611(2) . ? Si3 C37 1.866(3) . ? Si3 C43 1.874(3) . ? O4 B5 1.437(4) . ? B5 O6 1.433(4) . ? B5 N25 1.695(4) . ? B5 C49 1.610(4) . ? O6 Si7 1.614(2) . ? Si7 O8 1.610(2) . ? Si7 C55 1.880(3) . ? Si7 C55' 1.917(10) . ? Si7 C61 1.885(3) . ? Si7 C61' 1.907(7) . ? N9 C10 1.331(4) . ? N9 C14 1.319(4) . ? C10 C11 1.373(5) . ? C11 C12 1.376(5) . ? C12 C13 1.375(4) . ? C12 C15 1.490(4) . ? C13 C14 1.377(4) . ? C15 C16 1.379(4) . ? C15 C20 1.389(4) . ? C16 C17 1.376(4) . ? C17 N18 1.336(4) . ? N18 C19 1.331(4) . ? N18 B21 1.708(4) . ? C19 C20 1.384(4) . ? B21 O22 1.438(4) . ? B21 O24 1.433(4) 2_567 ? B21 C67 1.609(5) . ? O22 Si23 1.621(2) . ? Si23 O24 1.610(2) . ? Si23 C73 1.872(3) . ? Si23 C79 1.872(3) . ? O24 B21 1.433(4) 2_567 ? N25 C26 1.322(4) . ? N25 C30 1.322(4) . ? C26 C27 1.378(5) . ? C27 C28 1.370(5) . ? C28 C28 1.490(6) 2_756 ? C28 C29 1.376(5) . ? C29 C30 1.367(5) . ? C31 C32 1.3900 . ? C31 C36 1.3900 . ? C32 C33 1.3900 . ? C33 C34 1.3900 . ? C34 C35 1.3900 . ? C35 C36 1.3900 . ? C31' C32' 1.3900 . ? C31' C36' 1.3900 . ? C32' C33' 1.3900 . ? C33' C34' 1.3900 . ? C34' C35' 1.3900 . ? C35' C36' 1.3900 . ? C37 C38 1.392(4) . ? C37 C42 1.389(4) . ? C38 C39 1.398(5) . ? C39 C40 1.386(6) . ? C40 C41 1.354(6) . ? C41 C42 1.386(5) . ? C43 C44 1.396(4) . ? C43 C48 1.395(4) . ? C44 C45 1.389(4) . ? C45 C46 1.381(5) . ? C46 C47 1.376(5) . ? C47 C48 1.388(4) . ? C49 C50 1.406(5) . ? C49 C54 1.384(5) . ? C50 C51 1.388(5) . ? C51 C52 1.378(7) . ? C52 C53 1.377(7) . ? C53 C54 1.392(5) . ? C55 C56 1.3900 . ? C55 C60 1.3900 . ? C56 C57 1.3900 . ? C57 C58 1.3900 . ? C58 C59 1.3900 . ? C59 C60 1.3900 . ? C55' C56' 1.3900 . ? C55' C60' 1.3900 . ? C56' C57' 1.3900 . ? C57' C58' 1.3900 . ? C58' C59' 1.3900 . ? C59' C60' 1.3900 . ? C61 C62 1.3900 . ? C61 C66 1.3900 . ? C62 C63 1.3900 . ? C63 C64 1.3900 . ? C64 C65 1.3900 . ? C65 C66 1.3900 . ? C61' C62' 1.3900 . ? C61' C66' 1.3900 . ? C62' C63' 1.3900 . ? C63' C64' 1.3900 . ? C64' C65' 1.3900 . ? C65' C66' 1.3900 . ? C67 C68 1.395(4) . ? C67 C72 1.388(5) . ? C68 C69 1.385(5) . ? C69 C70 1.370(6) . ? C70 C71 1.382(6) . ? C71 C72 1.389(5) . ? C73 C74 1.382(5) . ? C73 C78 1.388(4) . ? C74 C75 1.388(5) . ? C75 C76 1.379(6) . ? C76 C77 1.363(6) . ? C77 C78 1.378(5) . ? C79 C80 1.389(4) . ? C79 C84 1.390(5) . ? C80 C81 1.387(5) . ? C81 C82 1.368(6) . ? C82 C83 1.373(5) . ? C83 C84 1.388(5) . ? O90 C91 1.365(9) . ? O90 C93 1.445(9) . ? C91 C94 1.490(13) . ? C92 C93 1.486(11) . ? N101 C102 1.3900 . ? N101 C106 1.3900 . ? C102 C103 1.3900 . ? C103 C104 1.3900 . ? C104 C105 1.3900 . ? C104 C107 1.441(7) . ? C105 C106 1.3900 . ? C107 C108 1.3900 . ? C107 C112 1.3900 . ? C108 C109 1.3900 . ? C109 N110 1.3900 . ? N110 C111 1.3900 . ? C111 C112 1.3900 . ? O120 C121 1.404(9) . ? O120 C123 1.384(10) . ? C121 C122 1.527(9) . ? C123 C124 1.492(10) . ? 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 103.0(2) . . ? O2 B1 C31 114.5(2) . . ? O2 B1 C31' 111.0(5) . . ? O8 B1 O2 116.8(2) . . ? O8 B1 N9 105.3(2) . . ? O8 B1 C31 111.9(2) . . ? O8 B1 C31' 111.8(5) . . ? C31 B1 N9 103.5(2) . . ? C31' B1 N9 108.1(5) . . ? B1 O2 Si3 138.80(18) . . ? O2 Si3 O4 113.21(11) . . ? O2 Si3 C37 111.00(12) . . ? O2 Si3 C43 107.53(12) . . ? O4 Si3 C37 105.19(12) . . ? O4 Si3 C43 112.58(11) . . ? C37 Si3 C43 107.22(12) . . ? B5 O4 Si3 133.44(19) . . ? O4 B5 N25 102.4(2) . . ? O4 B5 C49 113.2(3) . . ? O6 B5 O4 115.4(2) . . ? O6 B5 N25 105.5(2) . . ? O6 B5 C49 112.8(3) . . ? C49 B5 N25 106.2(2) . . ? B5 O6 Si7 137.52(19) . . ? O6 Si7 C55 104.60(17) . . ? O6 Si7 C55' 108.8(5) . . ? O6 Si7 C61 107.0(2) . . ? O6 Si7 C61' 115.8(3) . . ? O8 Si7 O6 113.88(11) . . ? O8 Si7 C55 113.71(19) . . ? O8 Si7 C55' 106.1(5) . . ? O8 Si7 C61 104.47(15) . . ? O8 Si7 C61' 103.5(3) . . ? C55 Si7 C61 113.2(2) . . ? C61' Si7 C55' 108.1(6) . . ? B1 O8 Si7 147.0(2) . . ? C10 N9 B1 121.0(2) . . ? C14 N9 B1 121.4(2) . . ? C14 N9 C10 117.5(3) . . ? N9 C10 C11 122.5(3) . . ? C10 C11 C12 120.5(3) . . ? C11 C12 C15 121.5(3) . . ? C13 C12 C11 116.3(3) . . ? C13 C12 C15 122.2(3) . . ? C12 C13 C14 120.2(3) . . ? N9 C14 C13 122.9(3) . . ? C16 C15 C12 121.2(3) . . ? C16 C15 C20 117.3(3) . . ? C20 C15 C12 121.5(3) . . ? C17 C16 C15 120.2(3) . . ? N18 C17 C16 122.1(3) . . ? C17 N18 B21 118.6(2) . . ? C19 N18 C17 118.7(3) . . ? C19 N18 B21 122.5(2) . . ? N18 C19 C20 122.0(3) . . ? C19 C20 C15 119.7(3) . . ? O22 B21 N18 105.8(2) . . ? O22 B21 C67 113.0(3) . . ? O24 B21 N18 102.7(2) 2_567 . ? O24 B21 O22 115.8(2) 2_567 . ? O24 B21 C67 115.4(2) 2_567 . ? C67 B21 N18 102.0(2) . . ? B21 O22 Si23 134.0(2) . . ? O22 Si23 C73 105.51(12) . . ? O22 Si23 C79 109.63(11) . . ? O24 Si23 O22 113.68(11) . . ? O24 Si23 C73 106.64(12) . . ? O24 Si23 C79 111.01(13) . . ? C79 Si23 C73 110.16(13) . . ? B21 O24 Si23 143.30(19) 2_567 . ? C26 N25 B5 122.8(2) . . ? C30 N25 B5 119.4(2) . . ? C30 N25 C26 117.7(3) . . ? N25 C26 C27 122.0(3) . . ? C28 C27 C26 120.8(3) . . ? C27 C28 C28 122.0(4) . 2_756 ? C27 C28 C29 116.2(3) . . ? C29 C28 C28 121.8(3) . 2_756 ? C30 C29 C28 120.2(3) . . ? N25 C30 C29 123.1(3) . . ? C32 C31 B1 118.9(2) . . ? C32 C31 C36 120.0 . . ? C36 C31 B1 121.0(2) . . ? C33 C32 C31 120.0 . . ? C32 C33 C34 120.0 . . ? C35 C34 C33 120.0 . . ? C36 C35 C34 120.0 . . ? C35 C36 C31 120.0 . . ? C32' C31' B1 121.2(8) . . ? C32' C31' C36' 120.0 . . ? C36' C31' B1 118.7(8) . . ? C31' C32' C33' 120.0 . . ? C34' C33' C32' 120.0 . . ? C35' C34' C33' 120.0 . . ? C34' C35' C36' 120.0 . . ? C35' C36' C31' 120.0 . . ? C38 C37 Si3 121.2(2) . . ? C42 C37 Si3 121.0(2) . . ? C42 C37 C38 117.7(3) . . ? C37 C38 C39 120.8(4) . . ? C40 C39 C38 119.5(4) . . ? C41 C40 C39 120.3(3) . . ? C40 C41 C42 120.3(4) . . ? C41 C42 C37 121.4(4) . . ? C44 C43 Si3 120.8(2) . . ? C48 C43 Si3 121.9(2) . . ? C48 C43 C44 117.3(3) . . ? C45 C44 C43 121.2(3) . . ? C46 C45 C44 120.2(3) . . ? C47 C46 C45 119.7(3) . . ? C46 C47 C48 120.0(3) . . ? C47 C48 C43 121.5(3) . . ? C50 C49 B5 120.2(3) . . ? C54 C49 B5 122.3(3) . . ? C54 C49 C50 117.4(3) . . ? C51 C50 C49 121.3(4) . . ? C52 C51 C50 119.7(5) . . ? C53 C52 C51 120.2(4) . . ? C52 C53 C54 119.8(4) . . ? C49 C54 C53 121.6(4) . . ? C56 C55 Si7 119.8(3) . . ? C56 C55 C60 120.0 . . ? C60 C55 Si7 119.7(3) . . ? C57 C56 C55 120.0 . . ? C58 C57 C56 120.0 . . ? C57 C58 C59 120.0 . . ? C60 C59 C58 120.0 . . ? C59 C60 C55 120.0 . . ? C56' C55' Si7 114.0(9) . . ? C56' C55' C60' 120.0 . . ? C60' C55' Si7 125.9(9) . . ? C57' C56' C55' 120.0 . . ? C56' C57' C58' 120.0 . . ? C59' C58' C57' 120.0 . . ? C60' C59' C58' 120.0 . . ? C59' C60' C55' 120.0 . . ? C62 C61 Si7 119.9(2) . . ? C62 C61 C66 120.0 . . ? C66 C61 Si7 120.0(2) . . ? C63 C62 C61 120.0 . . ? C62 C63 C64 120.0 . . ? C63 C64 C65 120.0 . . ? C66 C65 C64 120.0 . . ? C65 C66 C61 120.0 . . ? C62' C61' Si7 124.1(6) . . ? C62' C61' C66' 120.0 . . ? C66' C61' Si7 115.8(6) . . ? C61' C62' C63' 120.0 . . ? C62' C63' C64' 120.0 . . ? C65' C64' C63' 120.0 . . ? C66' C65' C64' 120.0 . . ? C65' C66' C61' 120.0 . . ? C68 C67 B21 120.9(3) . . ? C72 C67 B21 122.9(3) . . ? C72 C67 C68 116.0(3) . . ? C69 C68 C67 122.5(4) . . ? C70 C69 C68 120.0(4) . . ? C69 C70 C71 119.3(4) . . ? C70 C71 C72 120.0(4) . . ? C67 C72 C71 122.2(3) . . ? C74 C73 Si23 123.5(2) . . ? C74 C73 C78 116.5(3) . . ? C78 C73 Si23 119.9(2) . . ? C73 C74 C75 121.6(3) . . ? C76 C75 C74 120.0(4) . . ? C77 C76 C75 119.4(3) . . ? C76 C77 C78 120.0(4) . . ? C77 C78 C73 122.4(3) . . ? C80 C79 Si23 120.4(2) . . ? C80 C79 C84 116.9(3) . . ? C84 C79 Si23 122.5(2) . . ? C81 C80 C79 121.7(3) . . ? C82 C81 C80 120.2(3) . . ? C81 C82 C83 119.5(3) . . ? C82 C83 C84 120.3(4) . . ? C83 C84 C79 121.4(3) . . ? C91 O90 C93 113.9(7) . . ? O90 C91 C94 116.4(9) . . ? O90 C93 C92 107.8(7) . . ? C102 N101 C106 120.0 . . ? N101 C102 C103 120.0 . . ? C104 C103 C102 120.0 . . ? C103 C104 C105 120.0 . . ? C103 C104 C107 119.1(5) . . ? C105 C104 C107 120.9(5) . . ? C104 C105 C106 120.0 . . ? C105 C106 N101 120.0 . . ? C108 C107 C104 120.1(5) . . ? C108 C107 C112 120.0 . . ? C112 C107 C104 119.8(5) . . ? C109 C108 C107 120.0 . . ? N110 C109 C108 120.0 . . ? C109 N110 C111 120.0 . . ? C112 C111 N110 120.0 . . ? C111 C112 C107 120.0 . . ? C123 O120 C121 125.3(16) . . ? O120 C121 C122 113.0(11) . . ? O120 C123 C124 107.8(14) . . ? _olex2_submission_special_instructions 'No special instructions were received'