#------------------------------------------------------------------------------ #$Date: 2026-05-07 23:59:50 +0100 (Thu, 07 May 2026) $ #$Revision: 305896 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721003.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_7721003 loop_ _publ_author_name 'Amrutha, P. R.' 'KUNDU, GARGI' 'GANESH, VEMURI LAKSHMI' 'Gonnade, Rajesh G.' 'Gopakumar, Gopinadhanpillai' 'Sen, Sakya Singha' _publ_section_title ; Reactions of saturated NHC•boranes with electron deficient alkyne and alkene. Borirane formation, their reactivities, and coupling of tetracyanoethylene ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00852F _journal_year 2026 _chemical_formula_moiety 'C36 H50 B N2 O6' _chemical_formula_sum 'C36 H50 B N2 O6' _chemical_formula_weight 617.59 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2025-09-02 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2025-10-07 deposited with the CCDC. 2026-05-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 102.656(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.3991(7) _cell_length_b 19.8483(16) _cell_length_c 17.3803(14) _cell_measurement_reflns_used 29131 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 31.303 _cell_measurement_theta_min 2.338 _cell_volume 3500.2(5) _computing_cell_refinement 'SAINT (Bruker, 2016)' _computing_data_collection 'APEX3 (Bruker, 2016)' _computing_data_reduction 'SAINT (Bruker, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 7.39 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0748 _diffrn_reflns_av_unetI/netI 0.0342 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 131473 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.303 _diffrn_reflns_theta_min 2.338 _diffrn_source 'micro-focus sealed tube' _exptl_absorpt_coefficient_mu 0.078 _exptl_absorpt_correction_T_max 0.7462 _exptl_absorpt_correction_T_min 0.5943 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.172 _exptl_crystal_description block _exptl_crystal_F_000 1332 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.494 _refine_diff_density_min -0.274 _refine_diff_density_rms 0.055 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.120 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 417 _refine_ls_number_reflns 11392 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.120 _refine_ls_R_factor_all 0.0662 _refine_ls_R_factor_gt 0.0552 _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^)+(0.0648P)^2^+1.5376P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1467 _refine_ls_wR_factor_ref 0.1540 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9705 _reflns_number_total 11392 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00852f2.cif _cod_data_source_block mo_GK_6BHGaTi_0m _cod_database_code 7721003 _shelx_shelxl_version_number 2018/3 _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. ; _shelx_estimated_absorpt_t_max 0.992 _shelx_estimated_absorpt_t_min 0.991 _olex2_refinement_description ; 1.a Ternary CH refined with riding coordinates: C10(H10), C13(H13), C22(H22), C25(H25), C28(H28), C29(H29), B1(H1) 1.b Secondary CH2 refined with riding coordinates: C2(H2A,H2B), C3(H3A,H3B) 1.c Aromatic/amide H refined with riding coordinates: C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20) 1.d Idealised Me refined as rotating group: C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B, H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A, H27B,H27C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C) ; _shelx_res_file ; TITL mo_GK_6BHGaTi_0m_a.res in P2(1)/c mo_GK_6BHGaTi_0m.res created by SHELXL-2018/3 at 21:21:29 on 01-Sep-2025 CELL 0.71073 10.3991 19.8483 17.3803 90.000 102.656 90.000 ZERR 4.00 0.0007 0.0016 0.0014 0.000 0.003 0.000 LATT 1 SYMM -x, y+1/2, -z+1/2 SFAC C H N O B UNIT 144 200 8 24 4 LIST 4 TEMP -173.150 ACTA L.S. 10 FMAP 2 PLAN 20 OMIT 0 3 8 OMIT 3 6 2 OMIT 2 2 2 OMIT 3 10 3 OMIT 2 4 0 OMIT 1 1 0 OMIT 0 2 0 OMIT 1 5 3 OMIT 1 4 1 HTAB BOND $H SIZE 0.12 0.11 0.10 CONF WGHT 0.064800 1.537600 FVAR 0.78495 MOLE 1 O1 4 0.979952 0.664941 0.160587 11.00000 0.02594 0.02501 = 0.02201 0.00063 0.00835 0.00300 O2 4 0.815010 0.734800 0.105869 11.00000 0.03134 0.03198 = 0.01740 0.00587 0.00453 0.00419 O3 4 0.935607 0.812944 0.394010 11.00000 0.04553 0.02865 = 0.02222 0.00027 0.00092 -0.00794 O4 4 0.914198 0.899664 0.309617 11.00000 0.05826 0.02039 = 0.03369 -0.00147 0.01677 -0.01302 N1 3 0.620337 0.721834 0.381861 11.00000 0.01979 0.02033 = 0.01507 0.00579 0.00475 0.00616 N2 3 0.799065 0.660888 0.402222 11.00000 0.01673 0.01554 = 0.01317 0.00305 0.00277 0.00245 C1 1 0.724347 0.704082 0.352607 11.00000 0.01705 0.01371 = 0.01424 0.00137 0.00189 0.00033 C2 1 0.745496 0.647227 0.472740 11.00000 0.02171 0.02029 = 0.01355 0.00478 0.00474 0.00404 AFIX 23 H2A 2 0.807509 0.662088 0.521440 11.00000 -1.20000 H2B 2 0.726484 0.598682 0.477173 11.00000 -1.20000 AFIX 0 C3 1 0.619115 0.688828 0.457655 11.00000 0.02195 0.03193 = 0.01622 0.00979 0.00634 0.00795 AFIX 23 H3A 2 0.540592 0.659708 0.453470 11.00000 -1.20000 H3B 2 0.620828 0.722424 0.499970 11.00000 -1.20000 AFIX 0 C4 1 0.504176 0.758548 0.344278 11.00000 0.01941 0.02067 = 0.01552 0.00540 0.00430 0.00664 C5 1 0.490761 0.825692 0.366416 11.00000 0.02586 0.02259 = 0.01826 0.00100 0.00255 0.00782 C6 1 0.369648 0.857492 0.337908 11.00000 0.03018 0.02391 = 0.02373 0.00176 0.00312 0.01146 AFIX 43 H6 2 0.358467 0.903022 0.351987 11.00000 -1.20000 AFIX 0 C7 1 0.265840 0.824042 0.289656 11.00000 0.02402 0.02961 = 0.02438 0.00685 0.00425 0.01101 AFIX 43 H7 2 0.184153 0.846441 0.271254 11.00000 -1.20000 AFIX 0 C8 1 0.281247 0.757733 0.268194 11.00000 0.02058 0.02670 = 0.02161 0.00623 0.00313 0.00360 AFIX 43 H8 2 0.209725 0.735123 0.234784 11.00000 -1.20000 AFIX 0 C9 1 0.400195 0.723619 0.294883 11.00000 0.02063 0.02047 = 0.01906 0.00561 0.00555 0.00305 C10 1 0.600103 0.863463 0.421667 11.00000 0.03342 0.02967 = 0.03415 -0.01114 -0.00684 0.01214 AFIX 13 H10 2 0.680720 0.834484 0.431755 11.00000 -1.20000 AFIX 0 C11 1 0.632796 0.929315 0.384429 11.00000 0.03686 0.02600 = 0.08798 -0.00824 -0.00921 0.00228 AFIX 137 H11A 2 0.661223 0.919411 0.335467 11.00000 -1.50000 H11B 2 0.703769 0.952637 0.421180 11.00000 -1.50000 H11C 2 0.554346 0.958092 0.372779 11.00000 -1.50000 AFIX 0 C12 1 0.562080 0.876526 0.500996 11.00000 0.06057 0.07235 = 0.03534 -0.02785 -0.01100 0.03112 AFIX 137 H12A 2 0.484007 0.905549 0.492616 11.00000 -1.50000 H12B 2 0.635400 0.898771 0.537100 11.00000 -1.50000 H12C 2 0.542594 0.833584 0.523841 11.00000 -1.50000 AFIX 0 C13 1 0.409773 0.650112 0.272037 11.00000 0.02117 0.02016 = 0.03065 0.00425 0.00429 0.00115 AFIX 13 H13 2 0.501059 0.634141 0.295742 11.00000 -1.20000 AFIX 0 C14 1 0.313309 0.606717 0.305513 11.00000 0.03105 0.02802 = 0.04812 0.01231 0.00882 -0.00314 AFIX 137 H14A 2 0.330645 0.612308 0.362887 11.00000 -1.50000 H14B 2 0.324720 0.559287 0.292828 11.00000 -1.50000 H14C 2 0.222797 0.620770 0.282260 11.00000 -1.50000 AFIX 0 C15 1 0.386342 0.641112 0.182645 11.00000 0.03644 0.02841 = 0.03522 -0.00568 0.00790 -0.00402 AFIX 137 H15A 2 0.298851 0.658414 0.157755 11.00000 -1.50000 H15B 2 0.391503 0.593165 0.170203 11.00000 -1.50000 H15C 2 0.453660 0.665989 0.162698 11.00000 -1.50000 AFIX 0 C16 1 0.903174 0.617301 0.389528 11.00000 0.01673 0.01443 = 0.01690 0.00398 0.00340 0.00200 C17 1 0.873265 0.564042 0.335071 11.00000 0.01909 0.01540 = 0.01850 0.00210 0.00394 0.00053 C18 1 0.971171 0.516144 0.334216 11.00000 0.02458 0.01705 = 0.02722 -0.00028 0.00767 0.00295 AFIX 43 H18 2 0.954044 0.480176 0.297323 11.00000 -1.20000 AFIX 0 C19 1 1.092885 0.519979 0.386092 11.00000 0.02144 0.02214 = 0.03616 0.00258 0.00785 0.00616 AFIX 43 H19 2 1.157189 0.486047 0.385755 11.00000 -1.20000 AFIX 0 C20 1 1.120556 0.573236 0.438307 11.00000 0.01669 0.02462 = 0.03001 0.00340 0.00144 0.00336 AFIX 43 H20 2 1.204438 0.575636 0.473431 11.00000 -1.20000 AFIX 0 C21 1 1.027560 0.623643 0.440461 11.00000 0.01790 0.01848 = 0.01990 0.00304 0.00225 0.00046 C22 1 0.738571 0.555568 0.281116 11.00000 0.02157 0.01535 = 0.02080 -0.00004 0.00160 -0.00036 AFIX 13 H22 2 0.690706 0.599358 0.280213 11.00000 -1.20000 AFIX 0 C23 1 0.659130 0.502006 0.313628 11.00000 0.02589 0.03371 = 0.02426 -0.00103 0.00746 -0.00874 AFIX 137 H23A 2 0.702708 0.458189 0.314030 11.00000 -1.50000 H23B 2 0.570166 0.499452 0.280206 11.00000 -1.50000 H23C 2 0.653584 0.514038 0.367491 11.00000 -1.50000 AFIX 0 C24 1 0.746183 0.538989 0.196395 11.00000 0.03501 0.03258 = 0.01923 0.00004 0.00370 -0.01319 AFIX 137 H24A 2 0.798958 0.573314 0.176979 11.00000 -1.50000 H24B 2 0.657112 0.538284 0.162927 11.00000 -1.50000 H24C 2 0.787361 0.494733 0.194929 11.00000 -1.50000 AFIX 0 C25 1 1.063505 0.683227 0.495709 11.00000 0.02019 0.02110 = 0.02049 0.00074 -0.00112 -0.00060 AFIX 13 H25 2 0.986083 0.714370 0.487206 11.00000 -1.20000 AFIX 0 C26 1 1.180485 0.721883 0.476428 11.00000 0.02443 0.02746 = 0.03468 0.00007 0.00246 -0.00598 AFIX 137 H26A 2 1.257506 0.692174 0.483979 11.00000 -1.50000 H26B 2 1.200891 0.760931 0.511489 11.00000 -1.50000 H26C 2 1.157691 0.737206 0.421517 11.00000 -1.50000 AFIX 0 C27 1 1.093902 0.661009 0.582168 11.00000 0.02762 0.03310 = 0.02112 0.00220 -0.00364 0.00058 AFIX 137 H27A 2 1.018065 0.636597 0.593252 11.00000 -1.50000 H27B 2 1.111814 0.700749 0.616304 11.00000 -1.50000 H27C 2 1.171283 0.631461 0.592287 11.00000 -1.50000 AFIX 0 C28 1 0.884310 0.728203 0.246540 11.00000 0.01970 0.01964 = 0.01632 0.00335 0.00363 0.00030 AFIX 13 H28 2 0.960627 0.712477 0.288214 11.00000 -1.20000 AFIX 0 C29 1 0.823477 0.796734 0.259565 11.00000 0.02663 0.01712 = 0.01770 0.00374 0.00517 0.00032 AFIX 13 H29 2 0.789301 0.823992 0.211001 11.00000 -1.20000 AFIX 0 C30 1 0.886651 0.712099 0.164722 11.00000 0.02126 0.01924 = 0.01982 0.00232 0.00652 -0.00164 C31 1 0.981221 0.641725 0.082278 11.00000 0.03801 0.03025 = 0.02815 -0.00384 0.01513 -0.00016 AFIX 137 H31A 2 0.895395 0.621997 0.058326 11.00000 -1.50000 H31B 2 1.050198 0.607606 0.085024 11.00000 -1.50000 H31C 2 0.998933 0.679770 0.050180 11.00000 -1.50000 AFIX 0 C32 1 0.895499 0.834236 0.328164 11.00000 0.03022 0.01920 = 0.02418 0.00096 0.00961 -0.00359 C33 1 0.983857 0.939791 0.374213 11.00000 0.06860 0.03242 = 0.04723 -0.01508 0.02520 -0.02573 AFIX 137 H33A 2 0.936247 0.939083 0.417025 11.00000 -1.50000 H33B 2 0.990269 0.986284 0.356446 11.00000 -1.50000 H33C 2 1.072580 0.921385 0.393241 11.00000 -1.50000 AFIX 0 B1 5 0.742084 0.729416 0.268763 11.00000 0.02029 0.01661 = 0.01478 0.00462 0.00366 0.00182 AFIX 13 H1 2 0.665883 0.719932 0.223929 11.00000 -1.20000 AFIX 0 MOLE 2 O5 4 0.550129 0.381774 0.419546 11.00000 0.02527 0.01887 = 0.02096 -0.00683 0.00140 0.00193 O6 4 0.354568 0.427912 0.364876 11.00000 0.02816 0.03791 = 0.04935 -0.02106 -0.00759 0.00999 C34 1 0.489724 0.478644 0.475169 11.00000 0.02550 0.01865 = 0.02295 -0.00181 0.00951 -0.00125 C35 1 0.456018 0.427425 0.413371 11.00000 0.02191 0.01841 = 0.02126 -0.00300 0.00686 -0.00194 C36 1 0.521373 0.327885 0.361253 11.00000 0.03132 0.02183 = 0.02449 -0.01122 0.00308 0.00202 AFIX 137 H36A 2 0.441971 0.303748 0.367301 11.00000 -1.50000 H36B 2 0.595886 0.296512 0.369139 11.00000 -1.50000 H36C 2 0.506942 0.347185 0.308150 11.00000 -1.50000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM mo_GK_6BHGaTi_0m_a.res in P2(1)/c REM wR2 = 0.154009, GooF = S = 1.11962, Restrained GooF = 1.11962 for all data REM R1 = 0.055202 for 9705 Fo > 4sig(Fo) and 0.066215 for all 11392 data REM 417 parameters refined using 0 restraints END WGHT 0.0531 1.6911 REM Instructions for potential hydrogen bonds EQIV $2 x, -y+3/2, z+1/2 HTAB C2 O2_$2 HTAB C3 O2_$2 EQIV $3 x, -y+3/2, z-1/2 HTAB C31 O3_$3 REM Highest difference peak 0.494, deepest hole -0.274, 1-sigma level 0.055 Q1 1 0.8694 0.8108 0.2944 11.00000 0.05 0.49 Q2 1 0.8890 0.5908 0.3609 11.00000 0.05 0.46 Q3 1 1.0520 0.6522 0.4680 11.00000 0.05 0.46 Q4 1 0.4544 0.7457 0.3092 11.00000 0.05 0.40 Q5 1 0.8033 0.5606 0.3112 11.00000 0.05 0.38 Q6 1 0.9644 0.6189 0.4136 11.00000 0.05 0.38 Q7 1 0.4759 0.4524 0.4439 11.00000 0.05 0.37 Q8 1 0.9039 0.7270 0.2022 11.00000 0.05 0.37 Q9 1 0.7448 0.7131 0.3111 11.00000 0.05 0.37 Q10 1 0.7508 0.5469 0.2380 11.00000 0.05 0.35 Q11 1 1.0834 0.6700 0.5359 11.00000 0.05 0.35 Q12 1 0.7650 0.6836 0.3770 11.00000 0.05 0.35 Q13 1 0.3481 0.7479 0.2739 11.00000 0.05 0.34 Q14 1 0.6770 0.7184 0.3731 11.00000 0.05 0.34 Q15 1 0.5441 0.8440 0.3929 11.00000 0.05 0.34 Q16 1 1.1056 0.5513 0.4065 11.00000 0.05 0.33 Q17 1 1.0412 0.5269 0.3495 11.00000 0.05 0.33 Q18 1 0.5040 0.7910 0.3615 11.00000 0.05 0.32 Q19 1 1.0827 0.6073 0.4330 11.00000 0.05 0.32 Q20 1 1.0711 0.5973 0.4479 11.00000 0.05 0.32 ; _shelx_res_checksum 65438 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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_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 O1 O 0.97995(9) 0.66494(5) 0.16059(5) 0.02385(18) Uani 1 1 d . . . . . O2 O 0.81501(10) 0.73480(5) 0.10587(5) 0.0270(2) Uani 1 1 d . . . . . O3 O 0.93561(12) 0.81294(5) 0.39401(6) 0.0331(2) Uani 1 1 d . . . . . O4 O 0.91420(13) 0.89966(5) 0.30962(7) 0.0364(3) Uani 1 1 d . . . . . N1 N 0.62034(10) 0.72183(5) 0.38186(6) 0.01825(19) Uani 1 1 d . . . . . N2 N 0.79907(9) 0.66089(5) 0.40222(5) 0.01523(17) Uani 1 1 d . . . . . C1 C 0.72435(11) 0.70408(5) 0.35261(6) 0.01524(19) Uani 1 1 d . . . . . C2 C 0.74550(11) 0.64723(6) 0.47274(7) 0.0184(2) Uani 1 1 d . . . . . H2A H 0.807509 0.662088 0.521440 0.022 Uiso 1 1 calc R U . . . H2B H 0.726484 0.598682 0.477173 0.022 Uiso 1 1 calc R U . . . C3 C 0.61911(12) 0.68883(7) 0.45766(7) 0.0230(2) Uani 1 1 d . . . . . H3A H 0.540592 0.659708 0.453470 0.028 Uiso 1 1 calc R U . . . H3B H 0.620828 0.722424 0.499970 0.028 Uiso 1 1 calc R U . . . C4 C 0.50418(11) 0.75855(6) 0.34428(7) 0.0185(2) Uani 1 1 d . . . . . C5 C 0.49076(13) 0.82569(6) 0.36642(7) 0.0226(2) Uani 1 1 d . . . . . C6 C 0.36965(14) 0.85749(7) 0.33791(8) 0.0264(3) Uani 1 1 d . . . . . H6 H 0.358467 0.903022 0.351987 0.032 Uiso 1 1 calc R U . . . C7 C 0.26584(13) 0.82404(7) 0.28966(8) 0.0262(3) Uani 1 1 d . . . . . H7 H 0.184153 0.846441 0.271254 0.031 Uiso 1 1 calc R U . . . C8 C 0.28125(12) 0.75773(7) 0.26819(8) 0.0232(2) Uani 1 1 d . . . . . H8 H 0.209725 0.735123 0.234784 0.028 Uiso 1 1 calc R U . . . C9 C 0.40019(12) 0.72362(6) 0.29488(7) 0.0199(2) Uani 1 1 d . . . . . C10 C 0.60010(15) 0.86346(8) 0.42167(9) 0.0346(3) Uani 1 1 d . . . . . H10 H 0.680720 0.834484 0.431755 0.042 Uiso 1 1 calc R U . . . C11 C 0.63280(18) 0.92931(9) 0.38443(15) 0.0538(5) Uani 1 1 d . . . . . H11A H 0.661223 0.919411 0.335467 0.081 Uiso 1 1 calc R U . . . H11B H 0.703769 0.952637 0.421180 0.081 Uiso 1 1 calc R U . . . H11C H 0.554346 0.958092 0.372779 0.081 Uiso 1 1 calc R U . . . C12 C 0.5621(2) 0.87653(12) 0.50100(11) 0.0594(6) Uani 1 1 d . . . . . H12A H 0.484007 0.905549 0.492616 0.089 Uiso 1 1 calc R U . . . H12B H 0.635400 0.898771 0.537100 0.089 Uiso 1 1 calc R U . . . H12C H 0.542594 0.833584 0.523841 0.089 Uiso 1 1 calc R U . . . C13 C 0.40977(12) 0.65011(6) 0.27204(8) 0.0242(2) Uani 1 1 d . . . . . H13 H 0.501059 0.634141 0.295742 0.029 Uiso 1 1 calc R U . . . C14 C 0.31331(15) 0.60672(8) 0.30551(11) 0.0357(3) Uani 1 1 d . . . . . H14A H 0.330645 0.612308 0.362887 0.054 Uiso 1 1 calc R U . . . H14B H 0.324720 0.559287 0.292828 0.054 Uiso 1 1 calc R U . . . H14C H 0.222797 0.620770 0.282260 0.054 Uiso 1 1 calc R U . . . C15 C 0.38634(16) 0.64111(8) 0.18264(9) 0.0333(3) Uani 1 1 d . . . . . H15A H 0.298851 0.658414 0.157755 0.050 Uiso 1 1 calc R U . . . H15B H 0.391503 0.593165 0.170203 0.050 Uiso 1 1 calc R U . . . H15C H 0.453660 0.665989 0.162698 0.050 Uiso 1 1 calc R U . . . C16 C 0.90317(11) 0.61730(5) 0.38953(7) 0.01606(19) Uani 1 1 d . . . . . C17 C 0.87327(11) 0.56404(6) 0.33507(7) 0.0177(2) Uani 1 1 d . . . . . C18 C 0.97117(12) 0.51614(6) 0.33422(8) 0.0226(2) Uani 1 1 d . . . . . H18 H 0.954044 0.480176 0.297323 0.027 Uiso 1 1 calc R U . . . C19 C 1.09288(12) 0.51998(7) 0.38609(9) 0.0263(3) Uani 1 1 d . . . . . H19 H 1.157189 0.486047 0.385755 0.032 Uiso 1 1 calc R U . . . C20 C 1.12056(12) 0.57324(7) 0.43831(8) 0.0243(2) Uani 1 1 d . . . . . H20 H 1.204438 0.575636 0.473431 0.029 Uiso 1 1 calc R U . . . C21 C 1.02756(11) 0.62364(6) 0.44046(7) 0.0191(2) Uani 1 1 d . . . . . C22 C 0.73857(12) 0.55557(6) 0.28112(7) 0.0197(2) Uani 1 1 d . . . . . H22 H 0.690706 0.599358 0.280213 0.024 Uiso 1 1 calc R U . . . C23 C 0.65913(13) 0.50201(7) 0.31363(8) 0.0277(3) Uani 1 1 d . . . . . H23A H 0.702708 0.458189 0.314030 0.041 Uiso 1 1 calc R U . . . H23B H 0.570166 0.499452 0.280206 0.041 Uiso 1 1 calc R U . . . H23C H 0.653584 0.514038 0.367491 0.041 Uiso 1 1 calc R U . . . C24 C 0.74618(15) 0.53899(8) 0.19639(8) 0.0293(3) Uani 1 1 d . . . . . H24A H 0.798958 0.573314 0.176979 0.044 Uiso 1 1 calc R U . . . H24B H 0.657112 0.538284 0.162927 0.044 Uiso 1 1 calc R U . . . H24C H 0.787361 0.494733 0.194929 0.044 Uiso 1 1 calc R U . . . C25 C 1.06350(12) 0.68323(6) 0.49571(7) 0.0214(2) Uani 1 1 d . . . . . H25 H 0.986083 0.714370 0.487206 0.026 Uiso 1 1 calc R U . . . C26 C 1.18048(13) 0.72188(7) 0.47643(9) 0.0295(3) Uani 1 1 d . . . . . H26A H 1.257506 0.692174 0.483979 0.044 Uiso 1 1 calc R U . . . H26B H 1.200891 0.760931 0.511489 0.044 Uiso 1 1 calc R U . . . H26C H 1.157691 0.737206 0.421517 0.044 Uiso 1 1 calc R U . . . C27 C 1.09390(14) 0.66101(8) 0.58217(8) 0.0287(3) Uani 1 1 d . . . . . H27A H 1.018065 0.636597 0.593252 0.043 Uiso 1 1 calc R U . . . H27B H 1.111814 0.700749 0.616304 0.043 Uiso 1 1 calc R U . . . H27C H 1.171283 0.631461 0.592287 0.043 Uiso 1 1 calc R U . . . C28 C 0.88431(11) 0.72820(6) 0.24654(7) 0.0186(2) Uani 1 1 d . . . . . H28 H 0.960627 0.712477 0.288214 0.022 Uiso 1 1 calc R U . . . C29 C 0.82348(12) 0.79673(6) 0.25957(7) 0.0204(2) Uani 1 1 d . . . . . H29 H 0.789301 0.823992 0.211001 0.025 Uiso 1 1 calc R U . . . C30 C 0.88665(12) 0.71210(6) 0.16472(7) 0.0198(2) Uani 1 1 d . . . . . C31 C 0.98122(15) 0.64173(8) 0.08228(9) 0.0309(3) Uani 1 1 d . . . . . H31A H 0.895395 0.621997 0.058326 0.046 Uiso 1 1 calc R U . . . H31B H 1.050198 0.607606 0.085024 0.046 Uiso 1 1 calc R U . . . H31C H 0.998933 0.679770 0.050180 0.046 Uiso 1 1 calc R U . . . C32 C 0.89550(13) 0.83424(6) 0.32816(8) 0.0240(2) Uani 1 1 d . . . . . C33 C 0.9839(2) 0.93979(9) 0.37421(11) 0.0475(5) Uani 1 1 d . . . . . H33A H 0.936247 0.939083 0.417025 0.071 Uiso 1 1 calc R U . . . H33B H 0.990269 0.986284 0.356446 0.071 Uiso 1 1 calc R U . . . H33C H 1.072580 0.921385 0.393241 0.071 Uiso 1 1 calc R U . . . B1 B 0.74208(13) 0.72942(6) 0.26876(7) 0.0173(2) Uani 1 1 d . . . . . H1 H 0.665883 0.719932 0.223929 0.021 Uiso 1 1 calc R U . . . O5 O 0.55013(9) 0.38177(4) 0.41955(5) 0.02226(18) Uani 1 1 d . . . . . O6 O 0.35457(11) 0.42791(6) 0.36488(7) 0.0409(3) Uani 1 1 d . . . . . C34 C 0.48972(12) 0.47864(6) 0.47517(7) 0.0217(2) Uani 1 1 d . . . . . C35 C 0.45602(12) 0.42743(6) 0.41337(7) 0.0202(2) Uani 1 1 d . . . . . C36 C 0.52137(14) 0.32788(7) 0.36125(8) 0.0263(3) Uani 1 1 d . . . . . H36A H 0.441971 0.303748 0.367301 0.040 Uiso 1 1 calc R U . . . H36B H 0.595886 0.296512 0.369139 0.040 Uiso 1 1 calc R U . . . H36C H 0.506942 0.347185 0.308150 0.040 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 O1 0.0259(4) 0.0250(4) 0.0220(4) 0.0006(3) 0.0083(3) 0.0030(3) O2 0.0313(5) 0.0320(5) 0.0174(4) 0.0059(3) 0.0045(4) 0.0042(4) O3 0.0455(6) 0.0286(5) 0.0222(5) 0.0003(4) 0.0009(4) -0.0079(4) O4 0.0583(7) 0.0204(5) 0.0337(5) -0.0015(4) 0.0168(5) -0.0130(4) N1 0.0198(4) 0.0203(4) 0.0151(4) 0.0058(3) 0.0048(3) 0.0062(3) N2 0.0167(4) 0.0155(4) 0.0132(4) 0.0030(3) 0.0028(3) 0.0025(3) C1 0.0171(4) 0.0137(4) 0.0142(4) 0.0014(3) 0.0019(4) 0.0003(4) C2 0.0217(5) 0.0203(5) 0.0135(4) 0.0048(4) 0.0047(4) 0.0040(4) C3 0.0220(5) 0.0319(6) 0.0162(5) 0.0098(4) 0.0063(4) 0.0079(5) C4 0.0194(5) 0.0207(5) 0.0155(5) 0.0054(4) 0.0043(4) 0.0066(4) C5 0.0259(6) 0.0226(5) 0.0183(5) 0.0010(4) 0.0025(4) 0.0078(4) C6 0.0302(6) 0.0239(6) 0.0237(6) 0.0018(5) 0.0031(5) 0.0115(5) C7 0.0240(6) 0.0296(6) 0.0244(6) 0.0069(5) 0.0043(5) 0.0110(5) C8 0.0206(5) 0.0267(6) 0.0216(5) 0.0062(4) 0.0031(4) 0.0036(4) C9 0.0206(5) 0.0205(5) 0.0191(5) 0.0056(4) 0.0055(4) 0.0030(4) C10 0.0334(7) 0.0297(7) 0.0342(7) -0.0111(6) -0.0068(6) 0.0121(6) C11 0.0369(8) 0.0260(7) 0.0880(16) -0.0082(8) -0.0092(9) 0.0023(6) C12 0.0606(12) 0.0723(14) 0.0353(9) -0.0278(9) -0.0110(8) 0.0311(11) C13 0.0212(5) 0.0202(5) 0.0307(6) 0.0043(5) 0.0043(5) 0.0012(4) C14 0.0310(7) 0.0280(7) 0.0481(9) 0.0123(6) 0.0088(6) -0.0031(5) C15 0.0364(7) 0.0284(7) 0.0352(7) -0.0057(6) 0.0079(6) -0.0040(5) C16 0.0167(4) 0.0144(4) 0.0169(5) 0.0040(4) 0.0034(4) 0.0020(4) C17 0.0191(5) 0.0154(5) 0.0185(5) 0.0021(4) 0.0039(4) 0.0005(4) C18 0.0246(5) 0.0170(5) 0.0272(6) -0.0003(4) 0.0077(5) 0.0030(4) C19 0.0214(5) 0.0221(6) 0.0362(7) 0.0026(5) 0.0079(5) 0.0062(4) C20 0.0167(5) 0.0246(6) 0.0300(6) 0.0034(5) 0.0014(4) 0.0034(4) C21 0.0179(5) 0.0185(5) 0.0199(5) 0.0030(4) 0.0022(4) 0.0005(4) C22 0.0216(5) 0.0153(5) 0.0208(5) 0.0000(4) 0.0016(4) -0.0004(4) C23 0.0259(6) 0.0337(7) 0.0243(6) -0.0010(5) 0.0075(5) -0.0087(5) C24 0.0350(7) 0.0326(7) 0.0192(6) 0.0000(5) 0.0037(5) -0.0132(5) C25 0.0202(5) 0.0211(5) 0.0205(5) 0.0007(4) -0.0011(4) -0.0006(4) C26 0.0244(6) 0.0275(6) 0.0347(7) 0.0001(5) 0.0025(5) -0.0060(5) C27 0.0276(6) 0.0331(7) 0.0211(6) 0.0022(5) -0.0036(5) 0.0006(5) C28 0.0197(5) 0.0196(5) 0.0163(5) 0.0033(4) 0.0036(4) 0.0003(4) C29 0.0266(5) 0.0171(5) 0.0177(5) 0.0037(4) 0.0052(4) 0.0003(4) C30 0.0213(5) 0.0192(5) 0.0198(5) 0.0023(4) 0.0065(4) -0.0016(4) C31 0.0380(7) 0.0303(7) 0.0282(7) -0.0038(5) 0.0151(6) -0.0002(5) C32 0.0302(6) 0.0192(5) 0.0242(6) 0.0010(4) 0.0096(5) -0.0036(4) C33 0.0686(12) 0.0324(8) 0.0472(10) -0.0151(7) 0.0252(9) -0.0257(8) B1 0.0203(5) 0.0166(5) 0.0148(5) 0.0046(4) 0.0037(4) 0.0018(4) O5 0.0253(4) 0.0189(4) 0.0210(4) -0.0068(3) 0.0014(3) 0.0019(3) O6 0.0282(5) 0.0379(6) 0.0494(7) -0.0211(5) -0.0076(5) 0.0100(4) C34 0.0255(5) 0.0187(5) 0.0230(5) -0.0018(4) 0.0095(4) -0.0013(4) C35 0.0219(5) 0.0184(5) 0.0213(5) -0.0030(4) 0.0069(4) -0.0019(4) C36 0.0313(6) 0.0218(6) 0.0245(6) -0.0112(5) 0.0031(5) 0.0020(5) 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' 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' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C30 O1 C31 115.10(10) . . ? C32 O4 C33 114.67(13) . . ? C1 N1 C3 112.85(9) . . ? C1 N1 C4 128.93(10) . . ? C4 N1 C3 117.39(9) . . ? C1 N2 C2 112.39(9) . . ? C1 N2 C16 129.52(9) . . ? C16 N2 C2 116.70(9) . . ? N1 C1 B1 122.02(9) . . ? N2 C1 N1 109.11(9) . . ? N2 C1 B1 128.75(10) . . ? N2 C2 H2A 111.2 . . ? N2 C2 H2B 111.2 . . ? N2 C2 C3 103.02(9) . . ? H2A C2 H2B 109.1 . . ? C3 C2 H2A 111.2 . . ? C3 C2 H2B 111.2 . . ? N1 C3 C2 102.62(9) . . ? N1 C3 H3A 111.2 . . ? N1 C3 H3B 111.2 . . ? C2 C3 H3A 111.2 . . ? C2 C3 H3B 111.2 . . ? H3A C3 H3B 109.2 . . ? C5 C4 N1 118.73(11) . . ? C5 C4 C9 121.75(11) . . ? C9 C4 N1 118.94(10) . . ? C4 C5 C10 122.53(11) . . ? C6 C5 C4 117.88(12) . . ? C6 C5 C10 119.56(11) . . ? C5 C6 H6 119.3 . . ? C7 C6 C5 121.38(12) . . ? C7 C6 H6 119.3 . . ? C6 C7 H7 120.1 . . ? C6 C7 C8 119.86(11) . . ? C8 C7 H7 120.1 . . ? C7 C8 H8 119.4 . . ? C7 C8 C9 121.11(12) . . ? C9 C8 H8 119.4 . . ? C4 C9 C13 123.12(10) . . ? C8 C9 C4 118.02(11) . . ? C8 C9 C13 118.82(11) . . ? C5 C10 H10 108.1 . . ? C5 C10 C11 111.10(13) . . ? C5 C10 C12 110.30(15) . . ? C11 C10 H10 108.1 . . ? C11 C10 C12 111.11(16) . . ? C12 C10 H10 108.1 . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C9 C13 H13 107.9 . . ? C9 C13 C14 110.78(11) . . ? C9 C13 C15 111.85(11) . . ? C14 C13 H13 107.9 . . ? C15 C13 H13 107.9 . . ? C15 C13 C14 110.40(12) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15B 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 N2 119.43(10) . . ? C21 C16 N2 117.99(10) . . ? C21 C16 C17 121.92(10) . . ? C16 C17 C22 122.54(10) . . ? C18 C17 C16 117.68(11) . . ? C18 C17 C22 119.71(11) . . ? C17 C18 H18 119.3 . . ? C19 C18 C17 121.34(12) . . ? C19 C18 H18 119.3 . . ? C18 C19 H19 120.1 . . ? C20 C19 C18 119.89(11) . . ? C20 C19 H19 120.1 . . ? C19 C20 H20 119.4 . . ? C19 C20 C21 121.30(11) . . ? C21 C20 H20 119.4 . . ? C16 C21 C25 122.28(10) . . ? C20 C21 C16 117.79(11) . . ? C20 C21 C25 119.92(11) . . ? C17 C22 H22 107.6 . . ? C17 C22 C23 110.47(10) . . ? C17 C22 C24 112.61(10) . . ? C23 C22 H22 107.6 . . ? C24 C22 H22 107.6 . . ? C24 C22 C23 110.66(10) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24B 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C21 C25 H25 108.0 . . ? C21 C25 C26 110.38(11) . . ? C21 C25 C27 111.46(10) . . ? C26 C25 H25 108.0 . . ? C27 C25 H25 108.0 . . ? C27 C25 C26 110.79(11) . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C25 C27 H27A 109.5 . . ? C25 C27 H27B 109.5 . . ? C25 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C29 C28 H28 117.1 . . ? C29 C28 B1 61.43(8) . . ? C30 C28 H28 117.1 . . ? C30 C28 C29 115.56(10) . . ? C30 C28 B1 116.66(10) . . ? B1 C28 H28 117.1 . . ? C28 C29 H29 115.8 . . ? C28 C29 B1 61.46(8) . . ? C32 C29 C28 114.58(10) . . ? C32 C29 H29 115.8 . . ? C32 C29 B1 121.85(10) . . ? B1 C29 H29 115.8 . . ? O1 C30 C28 111.43(10) . . ? O2 C30 O1 121.62(11) . . ? O2 C30 C28 126.93(11) . . ? O1 C31 H31A 109.5 . . ? O1 C31 H31B 109.5 . . ? O1 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? O3 C32 O4 121.42(12) . . ? O3 C32 C29 127.12(12) . . ? O4 C32 C29 111.46(11) . . ? O4 C33 H33A 109.5 . . ? O4 C33 H33B 109.5 . . ? O4 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C1 B1 C28 120.84(10) . . ? C1 B1 C29 121.54(10) . . ? C1 B1 H1 115.0 . . ? C28 B1 H1 115.0 . . ? C29 B1 C28 57.11(7) . . ? C29 B1 H1 115.0 . . ? C35 O5 C36 114.28(10) . . ? C34 C34 C35 176.50(18) 3_666 . ? O5 C35 C34 111.26(10) . . ? O6 C35 O5 125.85(12) . . ? O6 C35 C34 122.89(12) . . ? O5 C36 H36A 109.5 . . ? O5 C36 H36B 109.5 . . ? O5 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? 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 O1 C30 1.3613(15) . ? O1 C31 1.4397(16) . ? O2 C30 1.2126(15) . ? O3 C32 1.2054(16) . ? O4 C32 1.3622(16) . ? O4 C33 1.436(2) . ? N1 C1 1.3392(14) . ? N1 C3 1.4738(15) . ? N1 C4 1.4391(14) . ? N2 C1 1.3374(13) . ? N2 C2 1.4782(14) . ? N2 C16 1.4401(14) . ? C1 B1 1.5900(16) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2 C3 1.5254(16) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.4025(17) . ? C4 C9 1.4072(17) . ? C5 C6 1.3988(17) . ? C5 C10 1.5161(19) . ? C6 H6 0.9500 . ? C6 C7 1.383(2) . ? C7 H7 0.9500 . ? C7 C8 1.3868(19) . ? C8 H8 0.9500 . ? C8 C9 1.3972(16) . ? C9 C13 1.5210(18) . ? C10 H10 1.0000 . ? C10 C11 1.529(3) . ? C10 C12 1.537(3) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13 1.0000 . ? C13 C14 1.5305(19) . ? C13 C15 1.529(2) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.4075(16) . ? C16 C21 1.4039(15) . ? C17 C18 1.3954(16) . ? C17 C22 1.5146(16) . ? C18 H18 0.9500 . ? C18 C19 1.3859(18) . ? C19 H19 0.9500 . ? C19 C20 1.3818(19) . ? C20 H20 0.9500 . ? C20 C21 1.3977(16) . ? C21 C25 1.5176(17) . ? C22 H22 1.0000 . ? C22 C23 1.5286(17) . ? C22 C24 1.5277(18) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25 1.0000 . ? C25 C26 1.5360(18) . ? C25 C27 1.5311(18) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28 1.0000 . ? C28 C29 1.5377(17) . ? C28 C30 1.4629(16) . ? C28 B1 1.6086(17) . ? C29 H29 1.0000 . ? C29 C32 1.4646(18) . ? C29 B1 1.6083(17) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? B1 H1 1.0000 . ? O5 C35 1.3207(15) . ? O5 C36 1.4585(14) . ? O6 C35 1.1974(16) . ? C34 C34 1.195(2) 3_666 ? C34 C35 1.4646(17) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 B1 C28 160.18(11) . . . . ? N1 C1 B1 C29 92.24(14) . . . . ? N1 C4 C5 C6 -170.99(11) . . . . ? N1 C4 C5 C10 6.87(18) . . . . ? N1 C4 C9 C8 170.85(10) . . . . ? N1 C4 C9 C13 -6.71(17) . . . . ? N2 C1 B1 C28 -24.23(18) . . . . ? N2 C1 B1 C29 -92.17(15) . . . . ? N2 C2 C3 N1 -1.55(12) . . . . ? N2 C16 C17 C18 -169.12(10) . . . . ? N2 C16 C17 C22 8.00(16) . . . . ? N2 C16 C21 C20 167.66(10) . . . . ? N2 C16 C21 C25 -13.33(16) . . . . ? C1 N1 C3 C2 1.31(14) . . . . ? C1 N1 C4 C5 -106.11(14) . . . . ? C1 N1 C4 C9 82.52(16) . . . . ? C1 N2 C2 C3 1.46(13) . . . . ? C1 N2 C16 C17 -65.70(15) . . . . ? C1 N2 C16 C21 123.44(13) . . . . ? C2 N2 C1 N1 -0.70(13) . . . . ? C2 N2 C1 B1 -176.75(11) . . . . ? C2 N2 C16 C17 99.70(12) . . . . ? C2 N2 C16 C21 -71.16(13) . . . . ? C3 N1 C1 N2 -0.45(14) . . . . ? C3 N1 C1 B1 175.92(10) . . . . ? C3 N1 C4 C5 85.22(14) . . . . ? C3 N1 C4 C9 -86.15(14) . . . . ? C4 N1 C1 N2 -169.53(11) . . . . ? C4 N1 C1 B1 6.84(18) . . . . ? C4 N1 C3 C2 171.76(10) . . . . ? C4 C5 C6 C7 0.2(2) . . . . ? C4 C5 C10 C11 125.58(15) . . . . ? C4 C5 C10 C12 -110.77(15) . . . . ? C4 C9 C13 C14 115.05(13) . . . . ? C4 C9 C13 C15 -121.31(13) . . . . ? C5 C4 C9 C8 -0.25(17) . . . . ? C5 C4 C9 C13 -177.81(11) . . . . ? C5 C6 C7 C8 -0.5(2) . . . . ? C6 C5 C10 C11 -56.60(19) . . . . ? C6 C5 C10 C12 67.05(18) . . . . ? C6 C7 C8 C9 0.4(2) . . . . ? C7 C8 C9 C4 0.00(18) . . . . ? C7 C8 C9 C13 177.67(12) . . . . ? C8 C9 C13 C14 -62.49(15) . . . . ? C8 C9 C13 C15 61.14(15) . . . . ? C9 C4 C5 C6 0.13(18) . . . . ? C9 C4 C5 C10 177.98(13) . . . . ? C10 C5 C6 C7 -177.68(14) . . . . ? C16 N2 C1 N1 165.21(11) . . . . ? C16 N2 C1 B1 -10.84(19) . . . . ? C16 N2 C2 C3 -166.40(10) . . . . ? C16 C17 C18 C19 1.20(18) . . . . ? C16 C17 C22 C23 -100.46(13) . . . . ? C16 C17 C22 C24 135.25(12) . . . . ? C16 C21 C25 C26 -119.11(12) . . . . ? C16 C21 C25 C27 117.33(12) . . . . ? C17 C16 C21 C20 -2.96(17) . . . . ? C17 C16 C21 C25 176.04(11) . . . . ? C17 C18 C19 C20 -2.1(2) . . . . ? C18 C17 C22 C23 76.60(14) . . . . ? C18 C17 C22 C24 -47.70(15) . . . . ? C18 C19 C20 C21 0.4(2) . . . . ? C19 C20 C21 C16 2.05(19) . . . . ? C19 C20 C21 C25 -176.98(12) . . . . ? C20 C21 C25 C26 59.88(15) . . . . ? C20 C21 C25 C27 -63.68(15) . . . . ? C21 C16 C17 C18 1.37(17) . . . . ? C21 C16 C17 C22 178.49(11) . . . . ? C22 C17 C18 C19 -176.00(12) . . . . ? C28 C29 C32 O3 -47.56(19) . . . . ? C28 C29 C32 O4 132.49(12) . . . . ? C28 C29 B1 C1 108.63(12) . . . . ? C29 C28 C30 O1 158.13(10) . . . . ? C29 C28 C30 O2 -23.73(18) . . . . ? C29 C28 B1 C1 -109.84(12) . . . . ? C30 C28 C29 C32 -137.87(11) . . . . ? C30 C28 C29 B1 107.81(11) . . . . ? C30 C28 B1 C1 144.12(11) . . . . ? C30 C28 B1 C29 -106.04(11) . . . . ? C31 O1 C30 O2 -3.50(17) . . . . ? C31 O1 C30 C28 174.75(10) . . . . ? C32 C29 B1 C1 5.96(17) . . . . ? C32 C29 B1 C28 -102.68(13) . . . . ? C33 O4 C32 O3 -0.2(2) . . . . ? C33 O4 C32 C29 179.75(13) . . . . ? B1 C28 C29 C32 114.32(11) . . . . ? B1 C28 C30 O1 -132.54(10) . . . . ? B1 C28 C30 O2 45.60(17) . . . . ? B1 C29 C32 O3 22.9(2) . . . . ? B1 C29 C32 O4 -157.05(11) . . . . ? C36 O5 C35 O6 -1.00(19) . . . . ? C36 O5 C35 C34 178.18(10) . . . . ?