#------------------------------------------------------------------------------ #$Date: 2026-06-05 20:10:59 +0100 (Fri, 05 Jun 2026) $ #$Revision: 306440 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721005.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_7721005 loop_ _publ_author_name 'Amrutha, P. R.' 'Kundu, Gargi' 'Ganesh, Vemuri Lakshmi' 'Gonnade, Rajesh G.' 'Gopakumar, Gopinadhanpillai' 'Sen, Sakya S.' _publ_section_title ; Reactions of saturated NHC·boranes with electron-deficient alkynes and alkenes. Borirane formation, their reactivities, and coupling of tetracyanoethylene. ; _journal_issue 21 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 8356 _journal_page_last 8365 _journal_paper_doi 10.1039/d6dt00852f _journal_volume 55 _journal_year 2026 _chemical_formula_moiety 'C76 H100 B2 N12 O2' _chemical_formula_sum 'C76 H100 B2 N12 O2' _chemical_formula_weight 1235.29 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _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 95.381(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.4137(6) _cell_length_b 22.3005(13) _cell_length_c 28.7746(17) _cell_measurement_reflns_used 154587 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.604 _cell_measurement_theta_min 1.96 _cell_volume 7291.8(7) _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 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_detector 'Photon II CPAD Area Detector' _diffrn_detector_area_resol_mean 7.39 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator 'multilayer mirrors' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1825 _diffrn_reflns_av_unetI/netI 0.0672 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 219277 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.500 _diffrn_reflns_theta_min 2.315 _diffrn_source 'micro-focus sealed tube' _diffrn_source_type 'Incoatech I\mS HB' _exptl_absorpt_coefficient_mu 0.069 _exptl_absorpt_correction_T_max 0.2050 _exptl_absorpt_correction_T_min 0.1600 _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 red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.125 _exptl_crystal_description block _exptl_crystal_F_000 2664 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.687 _refine_diff_density_min -0.498 _refine_diff_density_rms 0.064 _refine_ls_extinction_coef 0.0041(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.101 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 858 _refine_ls_number_reflns 13537 _refine_ls_number_restraints 13 _refine_ls_restrained_S_all 1.107 _refine_ls_R_factor_all 0.1250 _refine_ls_R_factor_gt 0.0650 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+7.8534P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1561 _refine_ls_wR_factor_ref 0.2060 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8388 _reflns_number_total 13537 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00852f2.cif _cod_data_source_block mo_24102024APR_0m _cod_depositor_comments 'Adding full bibliography for 7721003--7721010.cif.' _cod_database_code 7721005 _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 0.993 _shelx_estimated_absorpt_t_min 0.984 _olex2_refinement_description ; 1. Restrained distances N5-H4 1 with sigma of 0.02 2. Uiso/Uaniso restraints and constraints Uanis(C79) \\sim Ueq, Uanis(C77) \\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of 0.012 3.a Ternary CH refined with riding coordinates: C28(H28), C33(H33), C38(H38), C43(H43), C50(H50), C54(H54), C63(H63), C66(H66) 3.b Secondary CH2 refined with riding coordinates: C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C79(H79A,H79B), C80(H80A,H80B) 3.c Aromatic/amide H refined with riding coordinates: C23(H23), C24(H24), C25(H25), C31(H31), C44(H44), C46(H46), C57(H57), C58(H58), C59(H59), C69(H69), C70(H70), C71(H71) 3.d Idealised Me refined as rotating group: C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C34(H34A,H34B,H34C), C35(H35A,H35B, H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C42(H42A, H42B,H42C), C51(H51A,H51B,H51C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C67(H67A,H67B, H67C), C68(H68A,H68B,H68C) ; _shelx_res_file ; TITL mo_24102024APR_0m_a.res in P2(1)/n mo_24102024APR_0m.res created by SHELXL-2018/3 at 10:29:13 on 02-Sep-2025 CELL 0.71073 11.4137 22.3005 28.7746 90.000 95.381 90.000 ZERR 4.00 0.0006 0.0013 0.0017 0.000 0.002 0.000 LATT 1 SYMM -x+1/2, y+1/2, -z+1/2 SFAC C H N O B UNIT 304 400 48 8 8 LIST 4 TEMP -173.150 OMIT -3.0 51.00 ACTA L.S. 30 FMAP 2 PLAN 20 DFIX 1.00 N5 H4 OMIT 0 0 4 OMIT -1 1 1 OMIT 1 0 1 OMIT 1 1 0 OMIT 0 4 2 OMIT -1 3 5 OMIT 1 4 1 OMIT 1 3 1 OMIT 0 1 3 OMIT 0 0 6 OMIT -1 3 4 OMIT -1 0 7 OMIT -2 4 3 OMIT 1 0 5 OMIT 0 2 4 OMIT -1 1 2 OMIT -1 4 1 OMIT -1 4 3 OMIT 1 5 1 OMIT 1 3 4 OMIT 0 2 1 OMIT -1 2 3 OMIT 1 1 1 OMIT -1 2 1 OMIT 2 2 0 ISOR 0.006 C79 C77 BOND $H SIZE 0.23 0.15 0.1 CONF WGHT 0.075600 7.853400 EXTI 0.004109 FVAR 0.09837 MOLE 1 N1 3 0.704316 0.383866 0.746042 11.00000 0.03596 0.01920 = 0.02392 0.00053 -0.00095 0.00016 N2 3 0.717833 0.471453 0.788195 11.00000 0.03767 0.01818 = 0.02460 -0.00065 -0.00315 -0.00079 N3 3 0.256964 0.803861 0.537689 11.00000 0.02092 0.02041 = 0.02837 -0.00065 -0.00097 -0.00084 N4 3 0.277380 0.701276 0.538048 11.00000 0.02581 0.02015 = 0.02827 -0.00330 -0.00021 0.00128 N5 3 0.516077 0.710995 0.599153 11.00000 0.02564 0.02555 = 0.02949 0.00543 0.00191 -0.00155 N6 3 0.521097 0.771506 0.453952 11.00000 0.04300 0.03154 = 0.03467 0.00141 -0.00150 -0.00454 N7 3 0.616753 0.903342 0.560765 11.00000 0.04417 0.02966 = 0.04068 0.00347 -0.01071 -0.00821 N8 3 0.870181 0.756262 0.534154 11.00000 0.03886 0.10323 = 0.05783 0.02558 0.00806 0.00033 N9 3 0.570687 0.732757 0.717856 11.00000 0.05360 0.02847 = 0.04259 0.00088 0.00830 0.00146 N10 3 0.903213 0.729540 0.657000 11.00000 0.03658 0.03537 = 0.04362 0.00204 -0.00581 -0.00006 N11 3 0.651799 0.541128 0.695106 11.00000 0.04486 0.02327 = 0.02716 -0.00088 -0.00069 0.00215 N12 3 0.771134 0.577093 0.577133 11.00000 0.04510 0.03256 = 0.04813 -0.00601 0.00365 0.00358 C1 1 0.133229 0.798926 0.517071 11.00000 0.02320 0.02173 = 0.04284 -0.00104 -0.00316 -0.00175 AFIX 23 H1A 2 0.110024 0.836208 0.499932 11.00000 -1.20000 H1B 2 0.080571 0.793613 0.542211 11.00000 -1.20000 AFIX 0 C2 1 0.120798 0.746571 0.484412 11.00000 0.02752 0.03332 = 0.03550 -0.00213 -0.00066 -0.00022 AFIX 23 H2A 2 0.168663 0.753081 0.457891 11.00000 -1.20000 H2B 2 0.037522 0.741832 0.471896 11.00000 -1.20000 AFIX 0 C3 1 0.162052 0.691490 0.510921 11.00000 0.02939 0.02399 = 0.03984 -0.00607 -0.00747 0.00003 AFIX 23 H3A 2 0.103102 0.680044 0.532457 11.00000 -1.20000 H3B 2 0.168906 0.658002 0.488752 11.00000 -1.20000 AFIX 0 C4 1 0.323253 0.755578 0.548886 11.00000 0.02772 0.02028 = 0.02086 0.00016 0.00530 -0.00011 C5 1 0.562691 0.790665 0.543506 11.00000 0.02764 0.02179 = 0.02824 0.00216 -0.00165 -0.00265 C6 1 0.666518 0.752480 0.564077 11.00000 0.02235 0.02980 = 0.03247 0.00370 -0.00036 0.00233 C7 1 0.589908 0.854717 0.552165 11.00000 0.03068 0.03017 = 0.02543 0.00538 -0.00369 -0.00509 C8 1 0.539531 0.780580 0.493169 11.00000 0.02628 0.02324 = 0.03123 0.00331 -0.00087 -0.00163 C9 1 0.778860 0.755003 0.548214 11.00000 0.02888 0.05450 = 0.03668 0.01317 0.00173 -0.00015 C10 1 0.630858 0.711844 0.595302 11.00000 0.02640 0.02069 = 0.02460 -0.00311 0.00025 0.00049 C11 1 0.688103 0.443580 0.747874 11.00000 0.02925 0.01996 = 0.03243 -0.00242 0.00064 -0.00348 C12 1 0.742831 0.346879 0.787006 11.00000 0.04260 0.02295 = 0.02629 0.00291 -0.00514 -0.00020 AFIX 23 H12A 2 0.828455 0.339316 0.787743 11.00000 -1.20000 H12B 2 0.701883 0.307714 0.784507 11.00000 -1.20000 AFIX 0 C13 1 0.716746 0.377532 0.831476 11.00000 0.04093 0.02848 = 0.02799 0.00481 -0.00177 -0.00183 AFIX 23 H13A 2 0.753145 0.355071 0.858793 11.00000 -1.20000 H13B 2 0.630701 0.379150 0.833520 11.00000 -1.20000 AFIX 0 C14 1 0.766647 0.440231 0.831108 11.00000 0.04059 0.02495 = 0.02536 0.00221 -0.00515 0.00004 AFIX 23 H14A 2 0.745886 0.462486 0.858954 11.00000 -1.20000 H14B 2 0.853502 0.438421 0.832042 11.00000 -1.20000 AFIX 0 C15 1 0.652779 0.590528 0.682606 11.00000 0.03263 0.02490 = 0.02827 -0.00092 -0.00396 0.00061 C16 1 0.654884 0.649539 0.669122 11.00000 0.03633 0.01831 = 0.02931 0.00154 -0.00144 0.00033 C17 1 0.712339 0.669971 0.626238 11.00000 0.02775 0.01964 = 0.03096 -0.00174 -0.00308 0.00095 C18 1 0.610141 0.694297 0.697161 11.00000 0.03668 0.02202 = 0.03200 0.00355 -0.00167 -0.00161 C19 1 0.821154 0.703657 0.641945 11.00000 0.03162 0.02121 = 0.03246 0.00312 -0.00236 0.00298 C20 1 0.745636 0.617602 0.598413 11.00000 0.02776 0.02729 = 0.03358 -0.00164 -0.00117 0.00085 C21 1 0.330189 0.645979 0.556411 11.00000 0.02813 0.01686 = 0.03304 0.00084 -0.00224 -0.00203 C22 1 0.303367 0.626648 0.600541 11.00000 0.02864 0.02033 = 0.03302 -0.00219 0.00461 -0.00421 C23 1 0.360429 0.575295 0.619172 11.00000 0.03551 0.02592 = 0.03258 0.00321 0.00355 -0.00456 AFIX 43 H23 2 0.346066 0.561866 0.649452 11.00000 -1.20000 AFIX 0 C24 1 0.437633 0.543864 0.593894 11.00000 0.03770 0.01921 = 0.03521 0.00088 -0.00286 0.00003 AFIX 43 H24 2 0.478692 0.510143 0.607426 11.00000 -1.20000 AFIX 0 C25 1 0.454997 0.561406 0.549170 11.00000 0.03408 0.02227 = 0.03093 -0.00365 0.00139 0.00135 AFIX 43 H25 2 0.505005 0.538132 0.531674 11.00000 -1.20000 AFIX 0 C26 1 0.401244 0.612341 0.528881 11.00000 0.02957 0.02160 = 0.02765 -0.00253 -0.00112 -0.00106 C27 1 0.263173 0.674979 0.677238 11.00000 0.06577 0.04461 = 0.04299 -0.00622 0.01421 0.00695 AFIX 137 H27A 2 0.202552 0.695963 0.692938 11.00000 -1.50000 H27B 2 0.331083 0.701473 0.675391 11.00000 -1.50000 H27C 2 0.287844 0.638878 0.694954 11.00000 -1.50000 AFIX 0 C28 1 0.213339 0.657244 0.628017 11.00000 0.03969 0.02757 = 0.03965 0.00065 0.01069 -0.00043 AFIX 13 H28 2 0.187104 0.694695 0.610978 11.00000 -1.20000 AFIX 0 C29 1 0.106032 0.616533 0.629586 11.00000 0.04143 0.03863 = 0.06577 0.00549 0.02272 -0.00036 AFIX 137 H29A 2 0.046810 0.636758 0.646547 11.00000 -1.50000 H29B 2 0.129805 0.579024 0.645528 11.00000 -1.50000 H29C 2 0.072688 0.607718 0.597688 11.00000 -1.50000 AFIX 0 C31 1 0.338833 0.982280 0.575755 11.00000 0.03435 0.02143 = 0.04673 -0.00586 0.00210 -0.00198 AFIX 43 H31 2 0.356857 1.022592 0.584378 11.00000 -1.20000 AFIX 0 C33 1 0.418523 0.627738 0.478860 11.00000 0.04250 0.02123 = 0.02898 0.00148 0.00258 0.00751 AFIX 13 H33 2 0.387958 0.669257 0.472557 11.00000 -1.20000 AFIX 0 C34 1 0.548003 0.626629 0.469234 11.00000 0.04217 0.03437 = 0.03801 0.00354 0.00741 0.00723 AFIX 137 H34A 2 0.555876 0.642817 0.438017 11.00000 -1.50000 H34B 2 0.576963 0.585243 0.470939 11.00000 -1.50000 H34C 2 0.594155 0.651115 0.492575 11.00000 -1.50000 AFIX 0 C35 1 0.347277 0.584800 0.445466 11.00000 0.05271 0.02655 = 0.03318 -0.00437 -0.00463 0.00515 AFIX 137 H35A 2 0.361793 0.594148 0.413225 11.00000 -1.50000 H35B 2 0.263255 0.589434 0.449127 11.00000 -1.50000 H35C 2 0.371283 0.543398 0.452721 11.00000 -1.50000 AFIX 0 C36 1 0.209691 0.915236 0.436151 11.00000 0.04119 0.05381 = 0.04209 0.01170 -0.01015 -0.00548 AFIX 137 H36A 2 0.137684 0.899478 0.447691 11.00000 -1.50000 H36B 2 0.211772 0.904131 0.403287 11.00000 -1.50000 H36C 2 0.210872 0.959019 0.439079 11.00000 -1.50000 AFIX 0 C37 1 0.428228 0.911338 0.444402 11.00000 0.04453 0.03037 = 0.03422 0.00726 0.00138 -0.00365 AFIX 137 H37A 2 0.497904 0.900048 0.465057 11.00000 -1.50000 H37B 2 0.424698 0.955091 0.441414 11.00000 -1.50000 H37C 2 0.432983 0.893353 0.413561 11.00000 -1.50000 AFIX 0 C38 1 0.317444 0.888714 0.464988 11.00000 0.03613 0.02717 = 0.03117 0.00580 -0.00299 -0.00448 AFIX 13 H38 2 0.314440 0.844043 0.462084 11.00000 -1.20000 AFIX 0 C39 1 0.316799 0.905332 0.516569 11.00000 0.02419 0.02324 = 0.03201 0.00099 -0.00211 -0.00100 C40 1 0.283681 0.882338 0.598018 11.00000 0.02473 0.02401 = 0.03340 -0.00365 0.00307 0.00133 C41 1 0.114258 0.852050 0.642836 11.00000 0.04120 0.03556 = 0.04799 -0.00016 0.01544 0.00110 AFIX 137 H41A 2 0.087741 0.821717 0.664158 11.00000 -1.50000 H41B 2 0.066387 0.849534 0.612794 11.00000 -1.50000 H41C 2 0.105872 0.892022 0.656283 11.00000 -1.50000 AFIX 0 C42 1 0.320216 0.845609 0.681724 11.00000 0.04861 0.03883 = 0.03211 -0.00281 0.00496 0.00055 AFIX 137 H42A 2 0.296589 0.814752 0.703228 11.00000 -1.50000 H42B 2 0.310375 0.885348 0.695369 11.00000 -1.50000 H42C 2 0.402911 0.839733 0.676273 11.00000 -1.50000 AFIX 0 C43 1 0.243524 0.840927 0.635457 11.00000 0.03811 0.02442 = 0.03321 -0.00301 0.00825 0.00027 AFIX 13 H43 2 0.249908 0.798845 0.623958 11.00000 -1.20000 AFIX 0 C44 1 0.310689 0.941653 0.609185 11.00000 0.03336 0.02626 = 0.03613 -0.00573 0.00277 -0.00098 AFIX 43 H44 2 0.309778 0.954597 0.640603 11.00000 -1.20000 AFIX 0 C46 1 0.340885 0.964669 0.530098 11.00000 0.03061 0.02314 = 0.04201 0.00235 -0.00031 -0.00267 AFIX 43 H46 2 0.358947 0.993233 0.507338 11.00000 -1.20000 AFIX 0 C47 1 0.291177 0.864729 0.551407 11.00000 0.02190 0.01715 = 0.03264 0.00011 -0.00054 -0.00032 C48 1 0.704244 0.536021 0.793135 11.00000 0.04097 0.01772 = 0.02608 -0.00300 -0.00460 -0.00182 C49 1 0.596104 0.558546 0.804375 11.00000 0.03872 0.02823 = 0.03186 -0.00642 -0.00832 0.00133 C50 1 0.490788 0.518955 0.812221 11.00000 0.03685 0.03439 = 0.05353 -0.01251 -0.00145 -0.00349 AFIX 13 H50 2 0.508893 0.477346 0.802088 11.00000 -1.20000 AFIX 0 C51 1 0.473502 0.516892 0.864091 11.00000 0.04588 0.04727 = 0.06274 -0.01909 0.01541 -0.01212 AFIX 137 H51A 2 0.405093 0.491869 0.868897 11.00000 -1.50000 H51B 2 0.460484 0.557604 0.875352 11.00000 -1.50000 H51C 2 0.543817 0.499875 0.881368 11.00000 -1.50000 AFIX 0 C52 1 0.696926 0.350968 0.702347 11.00000 0.03617 0.01728 = 0.02261 0.00117 -0.00335 0.00242 C53 1 0.594242 0.319491 0.688158 11.00000 0.03315 0.01888 = 0.02818 0.00290 -0.00276 0.00230 C54 1 0.483930 0.323027 0.713847 11.00000 0.03622 0.03149 = 0.02870 -0.00418 0.00174 -0.00061 AFIX 13 H54 2 0.501640 0.349246 0.741818 11.00000 -1.20000 AFIX 0 C55 1 0.446851 0.261473 0.730897 11.00000 0.04046 0.04239 = 0.03391 0.00239 0.00303 -0.00694 AFIX 137 H55A 2 0.376916 0.265865 0.747932 11.00000 -1.50000 H55B 2 0.511152 0.244224 0.751631 11.00000 -1.50000 H55C 2 0.428747 0.234921 0.704044 11.00000 -1.50000 AFIX 0 C56 1 0.382676 0.351848 0.682857 11.00000 0.03646 0.03977 = 0.04820 -0.00235 0.00023 0.00216 AFIX 137 H56A 2 0.313682 0.355653 0.700511 11.00000 -1.50000 H56B 2 0.362918 0.326643 0.655336 11.00000 -1.50000 H56C 2 0.406704 0.391670 0.672916 11.00000 -1.50000 AFIX 0 C57 1 0.588278 0.620317 0.810273 11.00000 0.04334 0.02874 = 0.04446 -0.00988 -0.00721 0.00581 AFIX 43 H57 2 0.515242 0.637345 0.816719 11.00000 -1.20000 AFIX 0 C58 1 0.683242 0.657241 0.807023 11.00000 0.05771 0.02338 = 0.03677 -0.00460 -0.00966 0.00272 AFIX 43 H58 2 0.675872 0.699108 0.812110 11.00000 -1.20000 AFIX 0 C59 1 0.789388 0.633887 0.796404 11.00000 0.05257 0.02495 = 0.03064 0.00097 -0.00489 -0.00972 AFIX 43 H59 2 0.854461 0.659898 0.794001 11.00000 -1.20000 AFIX 0 C60 1 0.802232 0.572497 0.789155 11.00000 0.04293 0.02436 = 0.02230 0.00246 -0.00317 -0.00189 C61 1 0.378307 0.539718 0.783249 11.00000 0.04120 0.05453 = 0.08194 -0.01905 -0.01517 0.00513 AFIX 137 H61A 2 0.316374 0.509634 0.785204 11.00000 -1.50000 H61B 2 0.394309 0.544728 0.750604 11.00000 -1.50000 H61C 2 0.352434 0.578047 0.795446 11.00000 -1.50000 AFIX 0 C62 1 1.013843 0.555202 0.817208 11.00000 0.04356 0.05002 = 0.04381 0.00024 -0.00489 0.00238 AFIX 137 H62A 2 1.088049 0.538396 0.808501 11.00000 -1.50000 H62B 2 0.989771 0.533856 0.844524 11.00000 -1.50000 H62C 2 1.024651 0.597826 0.824715 11.00000 -1.50000 AFIX 0 C63 1 0.919329 0.548266 0.776708 11.00000 0.04525 0.02862 = 0.03156 0.00044 0.00159 -0.00719 AFIX 13 H63 2 0.909280 0.504443 0.770128 11.00000 -1.20000 AFIX 0 C64 1 0.959262 0.578015 0.732895 11.00000 0.04726 0.04560 = 0.04324 0.00588 0.00537 -0.00779 AFIX 137 H64A 2 1.034865 0.560949 0.726032 11.00000 -1.50000 H64B 2 0.968118 0.621261 0.738162 11.00000 -1.50000 H64C 2 0.900359 0.570872 0.706451 11.00000 -1.50000 AFIX 0 C65 1 0.797504 0.348365 0.678104 11.00000 0.03565 0.02248 = 0.02755 0.00047 -0.00239 0.00102 C66 1 0.907588 0.384222 0.692637 11.00000 0.03396 0.04180 = 0.03386 -0.00447 0.00360 -0.00613 AFIX 13 H66 2 0.897939 0.402308 0.723850 11.00000 -1.20000 AFIX 0 C67 1 0.921432 0.435714 0.658376 11.00000 0.04474 0.04297 = 0.06371 -0.00069 0.00378 -0.01381 AFIX 137 H67A 2 0.990355 0.459830 0.669294 11.00000 -1.50000 H67B 2 0.850878 0.460970 0.656460 11.00000 -1.50000 H67C 2 0.931923 0.419299 0.627446 11.00000 -1.50000 AFIX 0 C68 1 1.017132 0.344774 0.697863 11.00000 0.03573 0.06092 = 0.04331 0.00226 0.00222 -0.00676 AFIX 137 H68A 2 1.085550 0.369135 0.708979 11.00000 -1.50000 H68B 2 1.029874 0.327079 0.667572 11.00000 -1.50000 H68C 2 1.006384 0.312753 0.720399 11.00000 -1.50000 AFIX 0 C69 1 0.792069 0.313101 0.637982 11.00000 0.03674 0.02791 = 0.02946 0.00124 0.00509 0.00354 AFIX 43 H69 2 0.858415 0.311019 0.620427 11.00000 -1.20000 AFIX 0 C70 1 0.691407 0.281035 0.623304 11.00000 0.04263 0.02186 = 0.02869 -0.00072 -0.00228 0.00176 AFIX 43 H70 2 0.689749 0.256554 0.596231 11.00000 -1.20000 AFIX 0 C71 1 0.593484 0.284572 0.647930 11.00000 0.03570 0.02181 = 0.02975 0.00217 -0.00420 -0.00106 AFIX 43 H71 2 0.524496 0.262875 0.637301 11.00000 -1.20000 AFIX 0 B1 5 0.453784 0.766303 0.576668 11.00000 0.02408 0.02473 = 0.02701 0.00187 0.00089 0.00105 B2 5 0.617470 0.475636 0.702712 11.00000 0.04102 0.02002 = 0.03130 0.00123 -0.00567 -0.00049 H1 2 0.444230 0.799535 0.604534 11.00000 -1.50000 H2 2 0.521961 0.472696 0.709918 11.00000 -1.50000 H3 2 0.632646 0.452382 0.668286 11.00000 -1.50000 H4 2 0.490106 0.688271 0.624750 11.00000 -1.50000 MOLE 2 O13 4 -0.038412 0.622897 0.444667 11.00000 0.05454 0.06058 = 0.06674 -0.00492 -0.00032 -0.01473 C72 1 -0.035673 0.567432 0.469676 11.00000 0.06870 0.07380 = 0.05844 0.00564 -0.00897 -0.00925 AFIX 23 H72A 2 -0.032262 0.575130 0.503661 11.00000 -1.20000 H72B 2 0.034721 0.543973 0.463330 11.00000 -1.20000 AFIX 0 C73 1 -0.146830 0.532840 0.453543 11.00000 0.07311 0.04717 = 0.08207 -0.00165 -0.01941 -0.00848 AFIX 23 H73A 2 -0.200998 0.531131 0.478442 11.00000 -1.20000 H73B 2 -0.127920 0.491456 0.444282 11.00000 -1.20000 AFIX 0 C74 1 -0.155416 0.630489 0.423659 11.00000 0.04762 0.05316 = 0.06614 0.00136 0.00658 -0.00480 AFIX 23 H74A 2 -0.155910 0.655294 0.395108 11.00000 -1.20000 H74B 2 -0.204913 0.650306 0.445604 11.00000 -1.20000 AFIX 0 C75 1 -0.200452 0.568609 0.411862 11.00000 0.04186 0.05591 = 0.05127 -0.00925 0.00125 -0.00197 AFIX 23 H75A 2 -0.172526 0.553993 0.382343 11.00000 -1.20000 H75B 2 -0.287504 0.567179 0.409432 11.00000 -1.20000 AFIX 0 MOLE 3 O14 4 -0.067758 0.841372 0.423987 11.00000 0.07742 0.06469 = 0.10737 0.01031 -0.01783 -0.00128 C76 1 -0.099372 0.790715 0.395635 11.00000 0.10291 0.04866 = 0.12970 0.00451 -0.05778 -0.01610 AFIX 23 H76A 2 -0.100479 0.753938 0.414859 11.00000 -1.20000 H76B 2 -0.043125 0.784979 0.371833 11.00000 -1.20000 AFIX 0 C77 1 -0.220432 0.804558 0.372869 11.00000 0.11525 0.10213 = 0.14896 -0.01790 -0.04141 -0.01004 AFIX 23 H77A 2 -0.217407 0.811323 0.338999 11.00000 -1.20000 H77B 2 -0.274239 0.770577 0.377086 11.00000 -1.20000 AFIX 0 C79 1 -0.261886 0.857798 0.394599 11.00000 0.06515 0.08900 = 0.09454 0.02090 -0.00067 -0.00021 AFIX 23 H79A 2 -0.342975 0.852142 0.403374 11.00000 -1.20000 H79B 2 -0.260561 0.892789 0.373481 11.00000 -1.20000 AFIX 0 C80 1 -0.175472 0.866070 0.437640 11.00000 0.09869 0.12385 = 0.09184 0.02986 0.02098 0.02425 AFIX 23 H80A 2 -0.165967 0.909039 0.445784 11.00000 -1.20000 H80B 2 -0.201935 0.844188 0.464708 11.00000 -1.20000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM mo_24102024APR_0m_a.res in P2(1)/n REM wR2 = 0.205997, GooF = S = 1.10114, Restrained GooF = 1.10684 for all data REM R1 = 0.065022 for 8388 Fo > 4sig(Fo) and 0.125024 for all 13537 data REM 858 parameters refined using 13 restraints END WGHT 0.0756 7.8465 REM Highest difference peak 0.687, deepest hole -0.498, 1-sigma level 0.064 Q1 1 -0.2266 0.8363 0.3343 11.00000 0.05 0.69 Q2 1 -0.0795 0.9348 0.4569 11.00000 0.05 0.63 Q3 1 -0.1589 0.7857 0.3373 11.00000 0.05 0.63 Q4 1 0.4981 0.4814 0.9710 11.00000 0.05 0.56 Q5 1 -0.1324 0.9076 0.4923 11.00000 0.05 0.43 Q6 1 0.8637 0.7995 0.5500 11.00000 0.05 0.37 Q7 1 0.5851 0.4372 0.9610 11.00000 0.05 0.36 Q8 1 -0.1769 0.8150 0.4154 11.00000 0.05 0.34 Q9 1 -0.2230 0.7864 0.4180 11.00000 0.05 0.34 Q10 1 0.8068 0.3832 0.8148 11.00000 0.05 0.28 Q11 1 -0.0784 0.7356 0.3946 11.00000 0.05 0.27 Q12 1 0.5018 0.7807 0.5583 11.00000 0.05 0.26 Q13 1 -0.2100 0.7441 0.4116 11.00000 0.05 0.24 Q14 1 0.6896 0.4629 0.6869 11.00000 0.05 0.24 Q15 1 0.2628 0.6411 0.6125 11.00000 0.05 0.23 Q16 1 -0.0922 0.5207 0.4250 11.00000 0.05 0.23 Q17 1 0.0522 0.5155 0.4947 11.00000 0.05 0.23 Q18 1 0.8004 0.3417 0.8378 11.00000 0.05 0.22 Q19 1 0.3253 0.8980 0.4904 11.00000 0.05 0.22 Q20 1 0.6454 0.6233 0.7934 11.00000 0.05 0.22 ; _shelx_res_checksum 80995 _olex2_submission_special_instructions 'No special instructions were received' 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' 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 N1 N 0.7043(2) 0.38387(11) 0.74604(8) 0.0266(6) Uani 1 1 d . . . . . N2 N 0.7178(2) 0.47145(11) 0.78819(9) 0.0272(6) Uani 1 1 d . . . . . N3 N 0.2570(2) 0.80386(10) 0.53769(8) 0.0234(5) Uani 1 1 d . . . . . N4 N 0.2774(2) 0.70128(11) 0.53805(9) 0.0249(6) Uani 1 1 d . . . . . N5 N 0.5161(2) 0.71100(11) 0.59915(9) 0.0269(6) Uani 1 1 d D . . . . N6 N 0.5211(2) 0.77151(12) 0.45395(10) 0.0367(7) Uani 1 1 d . . . . . N7 N 0.6168(2) 0.90334(13) 0.56077(10) 0.0391(7) Uani 1 1 d . . . . . N8 N 0.8702(3) 0.75626(19) 0.53415(13) 0.0664(11) Uani 1 1 d . . . . . N9 N 0.5707(3) 0.73276(13) 0.71786(11) 0.0413(7) Uani 1 1 d . . . . . N10 N 0.9032(2) 0.72954(13) 0.65700(10) 0.0391(7) Uani 1 1 d . . . . . N11 N 0.6518(2) 0.54113(12) 0.69511(9) 0.0320(6) Uani 1 1 d . . . . . N12 N 0.7711(3) 0.57709(13) 0.57713(11) 0.0420(7) Uani 1 1 d . . . . . C1 C 0.1332(3) 0.79893(13) 0.51707(12) 0.0297(7) Uani 1 1 d . . . . . H1A H 0.110024 0.836208 0.499932 0.036 Uiso 1 1 calc R U . . . H1B H 0.080571 0.793613 0.542211 0.036 Uiso 1 1 calc R U . . . C2 C 0.1208(3) 0.74657(14) 0.48441(12) 0.0323(7) Uani 1 1 d . . . . . H2A H 0.168663 0.753081 0.457891 0.039 Uiso 1 1 calc R U . . . H2B H 0.037522 0.741832 0.471896 0.039 Uiso 1 1 calc R U . . . C3 C 0.1621(3) 0.69149(14) 0.51092(12) 0.0317(7) Uani 1 1 d . . . . . H3A H 0.103102 0.680044 0.532457 0.038 Uiso 1 1 calc R U . . . H3B H 0.168906 0.658002 0.488752 0.038 Uiso 1 1 calc R U . . . C4 C 0.3233(2) 0.75558(13) 0.54889(10) 0.0228(6) Uani 1 1 d . . . . . C5 C 0.5627(3) 0.79067(13) 0.54351(11) 0.0262(7) Uani 1 1 d . . . . . C6 C 0.6665(3) 0.75248(14) 0.56408(11) 0.0284(7) Uani 1 1 d . . . . . C7 C 0.5899(3) 0.85472(15) 0.55217(11) 0.0292(7) Uani 1 1 d . . . . . C8 C 0.5395(3) 0.78058(13) 0.49317(12) 0.0271(7) Uani 1 1 d . . . . . C9 C 0.7789(3) 0.75500(17) 0.54821(12) 0.0401(9) Uani 1 1 d . . . . . C10 C 0.6309(2) 0.71184(13) 0.59530(10) 0.0240(7) Uani 1 1 d . . . . . C11 C 0.6881(3) 0.44358(13) 0.74787(11) 0.0274(7) Uani 1 1 d . . . . . C12 C 0.7428(3) 0.34688(14) 0.78701(11) 0.0311(7) Uani 1 1 d . . . . . H12A H 0.828455 0.339316 0.787743 0.037 Uiso 1 1 calc R U . . . H12B H 0.701883 0.307714 0.784507 0.037 Uiso 1 1 calc R U . . . C13 C 0.7167(3) 0.37753(14) 0.83148(11) 0.0328(8) Uani 1 1 d . . . . . H13A H 0.753145 0.355071 0.858793 0.039 Uiso 1 1 calc R U . . . H13B H 0.630701 0.379150 0.833520 0.039 Uiso 1 1 calc R U . . . C14 C 0.7666(3) 0.44023(14) 0.83111(11) 0.0308(7) Uani 1 1 d . . . . . H14A H 0.745886 0.462486 0.858954 0.037 Uiso 1 1 calc R U . . . H14B H 0.853502 0.438421 0.832042 0.037 Uiso 1 1 calc R U . . . C15 C 0.6528(3) 0.59053(14) 0.68261(11) 0.0290(7) Uani 1 1 d . . . . . C16 C 0.6549(3) 0.64954(13) 0.66912(11) 0.0283(7) Uani 1 1 d . . . . . C17 C 0.7123(3) 0.66997(13) 0.62624(11) 0.0265(7) Uani 1 1 d . . . . . C18 C 0.6101(3) 0.69430(14) 0.69716(11) 0.0305(7) Uani 1 1 d . . . . . C19 C 0.8212(3) 0.70366(13) 0.64195(11) 0.0288(7) Uani 1 1 d . . . . . C20 C 0.7456(3) 0.61760(15) 0.59841(11) 0.0298(7) Uani 1 1 d . . . . . C21 C 0.3302(3) 0.64598(13) 0.55641(11) 0.0263(7) Uani 1 1 d . . . . . C22 C 0.3034(3) 0.62665(13) 0.60054(11) 0.0272(7) Uani 1 1 d . . . . . C23 C 0.3604(3) 0.57530(14) 0.61917(12) 0.0313(7) Uani 1 1 d . . . . . H23 H 0.346066 0.561866 0.649452 0.038 Uiso 1 1 calc R U . . . C24 C 0.4376(3) 0.54386(14) 0.59389(11) 0.0311(7) Uani 1 1 d . . . . . H24 H 0.478692 0.510143 0.607426 0.037 Uiso 1 1 calc R U . . . C25 C 0.4550(3) 0.56141(13) 0.54917(11) 0.0292(7) Uani 1 1 d . . . . . H25 H 0.505005 0.538132 0.531674 0.035 Uiso 1 1 calc R U . . . C26 C 0.4012(3) 0.61234(13) 0.52888(11) 0.0265(7) Uani 1 1 d . . . . . C27 C 0.2632(4) 0.67498(18) 0.67724(13) 0.0505(10) Uani 1 1 d . . . . . H27A H 0.202552 0.695963 0.692938 0.076 Uiso 1 1 calc R U . . . H27B H 0.331083 0.701473 0.675391 0.076 Uiso 1 1 calc R U . . . H27C H 0.287844 0.638878 0.694954 0.076 Uiso 1 1 calc R U . . . C28 C 0.2133(3) 0.65724(15) 0.62802(12) 0.0352(8) Uani 1 1 d . . . . . H28 H 0.187104 0.694695 0.610978 0.042 Uiso 1 1 calc R U . . . C29 C 0.1060(3) 0.61653(17) 0.62959(15) 0.0475(10) Uani 1 1 d . . . . . H29A H 0.046810 0.636758 0.646547 0.071 Uiso 1 1 calc R U . . . H29B H 0.129805 0.579024 0.645528 0.071 Uiso 1 1 calc R U . . . H29C H 0.072688 0.607718 0.597688 0.071 Uiso 1 1 calc R U . . . C31 C 0.3388(3) 0.98228(14) 0.57575(12) 0.0343(8) Uani 1 1 d . . . . . H31 H 0.356857 1.022592 0.584378 0.041 Uiso 1 1 calc R U . . . C33 C 0.4185(3) 0.62774(14) 0.47886(11) 0.0310(7) Uani 1 1 d . . . . . H33 H 0.387958 0.669257 0.472557 0.037 Uiso 1 1 calc R U . . . C34 C 0.5480(3) 0.62663(16) 0.46923(12) 0.0380(8) Uani 1 1 d . . . . . H34A H 0.555876 0.642817 0.438017 0.057 Uiso 1 1 calc R U . . . H34B H 0.576963 0.585243 0.470939 0.057 Uiso 1 1 calc R U . . . H34C H 0.594155 0.651115 0.492575 0.057 Uiso 1 1 calc R U . . . C35 C 0.3473(3) 0.58480(15) 0.44547(12) 0.0380(8) Uani 1 1 d . . . . . H35A H 0.361793 0.594148 0.413225 0.057 Uiso 1 1 calc R U . . . H35B H 0.263255 0.589434 0.449127 0.057 Uiso 1 1 calc R U . . . H35C H 0.371283 0.543398 0.452721 0.057 Uiso 1 1 calc R U . . . C36 C 0.2097(3) 0.91524(18) 0.43615(13) 0.0466(9) Uani 1 1 d . . . . . H36A H 0.137684 0.899478 0.447691 0.070 Uiso 1 1 calc R U . . . H36B H 0.211772 0.904131 0.403287 0.070 Uiso 1 1 calc R U . . . H36C H 0.210872 0.959019 0.439079 0.070 Uiso 1 1 calc R U . . . C37 C 0.4282(3) 0.91134(15) 0.44440(12) 0.0365(8) Uani 1 1 d . . . . . H37A H 0.497904 0.900048 0.465057 0.055 Uiso 1 1 calc R U . . . H37B H 0.424698 0.955091 0.441414 0.055 Uiso 1 1 calc R U . . . H37C H 0.432983 0.893353 0.413561 0.055 Uiso 1 1 calc R U . . . C38 C 0.3174(3) 0.88871(15) 0.46499(11) 0.0319(7) Uani 1 1 d . . . . . H38 H 0.314440 0.844043 0.462084 0.038 Uiso 1 1 calc R U . . . C39 C 0.3168(3) 0.90533(13) 0.51657(11) 0.0268(7) Uani 1 1 d . . . . . C40 C 0.2837(3) 0.88234(13) 0.59802(11) 0.0274(7) Uani 1 1 d . . . . . C41 C 0.1143(3) 0.85205(16) 0.64284(13) 0.0409(9) Uani 1 1 d . . . . . H41A H 0.087741 0.821717 0.664158 0.061 Uiso 1 1 calc R U . . . H41B H 0.066387 0.849534 0.612794 0.061 Uiso 1 1 calc R U . . . H41C H 0.105872 0.892022 0.656283 0.061 Uiso 1 1 calc R U . . . C42 C 0.3202(3) 0.84561(16) 0.68172(12) 0.0398(8) Uani 1 1 d . . . . . H42A H 0.296589 0.814752 0.703228 0.060 Uiso 1 1 calc R U . . . H42B H 0.310375 0.885348 0.695369 0.060 Uiso 1 1 calc R U . . . H42C H 0.402911 0.839733 0.676273 0.060 Uiso 1 1 calc R U . . . C43 C 0.2435(3) 0.84093(14) 0.63546(11) 0.0316(7) Uani 1 1 d . . . . . H43 H 0.249908 0.798845 0.623958 0.038 Uiso 1 1 calc R U . . . C44 C 0.3107(3) 0.94165(14) 0.60918(12) 0.0319(7) Uani 1 1 d . . . . . H44 H 0.309778 0.954597 0.640603 0.038 Uiso 1 1 calc R U . . . C46 C 0.3409(3) 0.96467(14) 0.53010(12) 0.0322(7) Uani 1 1 d . . . . . H46 H 0.358947 0.993233 0.507338 0.039 Uiso 1 1 calc R U . . . C47 C 0.2912(2) 0.86473(13) 0.55141(11) 0.0241(7) Uani 1 1 d . . . . . C48 C 0.7042(3) 0.53602(13) 0.79313(11) 0.0287(7) Uani 1 1 d . . . . . C49 C 0.5961(3) 0.55855(14) 0.80437(11) 0.0337(8) Uani 1 1 d . . . . . C50 C 0.4908(3) 0.51896(16) 0.81222(13) 0.0419(9) Uani 1 1 d . . . . . H50 H 0.508893 0.477346 0.802088 0.050 Uiso 1 1 calc R U . . . C51 C 0.4735(3) 0.51689(18) 0.86409(14) 0.0513(10) Uani 1 1 d . . . . . H51A H 0.405093 0.491869 0.868897 0.077 Uiso 1 1 calc R U . . . H51B H 0.460484 0.557604 0.875352 0.077 Uiso 1 1 calc R U . . . H51C H 0.543817 0.499875 0.881368 0.077 Uiso 1 1 calc R U . . . C52 C 0.6969(3) 0.35097(13) 0.70235(10) 0.0257(7) Uani 1 1 d . . . . . C53 C 0.5942(3) 0.31949(13) 0.68816(11) 0.0271(7) Uani 1 1 d . . . . . C54 C 0.4839(3) 0.32303(15) 0.71385(11) 0.0322(7) Uani 1 1 d . . . . . H54 H 0.501640 0.349246 0.741818 0.039 Uiso 1 1 calc R U . . . C55 C 0.4469(3) 0.26147(16) 0.73090(12) 0.0389(8) Uani 1 1 d . . . . . H55A H 0.376916 0.265865 0.747932 0.058 Uiso 1 1 calc R U . . . H55B H 0.511152 0.244224 0.751631 0.058 Uiso 1 1 calc R U . . . H55C H 0.428747 0.234921 0.704044 0.058 Uiso 1 1 calc R U . . . C56 C 0.3827(3) 0.35185(16) 0.68286(13) 0.0417(9) Uani 1 1 d . . . . . H56A H 0.313682 0.355653 0.700511 0.063 Uiso 1 1 calc R U . . . H56B H 0.362918 0.326643 0.655336 0.063 Uiso 1 1 calc R U . . . H56C H 0.406704 0.391670 0.672916 0.063 Uiso 1 1 calc R U . . . C57 C 0.5883(3) 0.62032(15) 0.81027(12) 0.0396(8) Uani 1 1 d . . . . . H57 H 0.515242 0.637345 0.816719 0.047 Uiso 1 1 calc R U . . . C58 C 0.6832(3) 0.65724(15) 0.80702(12) 0.0402(9) Uani 1 1 d . . . . . H58 H 0.675872 0.699108 0.812110 0.048 Uiso 1 1 calc R U . . . C59 C 0.7894(3) 0.63389(14) 0.79640(11) 0.0366(8) Uani 1 1 d . . . . . H59 H 0.854461 0.659898 0.794001 0.044 Uiso 1 1 calc R U . . . C60 C 0.8022(3) 0.57250(14) 0.78915(11) 0.0303(7) Uani 1 1 d . . . . . C61 C 0.3783(3) 0.53972(19) 0.78325(17) 0.0605(12) Uani 1 1 d . . . . . H61A H 0.316374 0.509634 0.785204 0.091 Uiso 1 1 calc R U . . . H61B H 0.394309 0.544728 0.750604 0.091 Uiso 1 1 calc R U . . . H61C H 0.352434 0.578047 0.795446 0.091 Uiso 1 1 calc R U . . . C62 C 1.0138(3) 0.55520(18) 0.81721(13) 0.0464(9) Uani 1 1 d . . . . . H62A H 1.088049 0.538396 0.808501 0.070 Uiso 1 1 calc R U . . . H62B H 0.989771 0.533856 0.844524 0.070 Uiso 1 1 calc R U . . . H62C H 1.024651 0.597826 0.824715 0.070 Uiso 1 1 calc R U . . . C63 C 0.9193(3) 0.54827(15) 0.77671(11) 0.0353(8) Uani 1 1 d . . . . . H63 H 0.909280 0.504443 0.770128 0.042 Uiso 1 1 calc R U . . . C64 C 0.9593(3) 0.57801(17) 0.73289(13) 0.0453(9) Uani 1 1 d . . . . . H64A H 1.034865 0.560949 0.726032 0.068 Uiso 1 1 calc R U . . . H64B H 0.968118 0.621261 0.738162 0.068 Uiso 1 1 calc R U . . . H64C H 0.900359 0.570872 0.706451 0.068 Uiso 1 1 calc R U . . . C65 C 0.7975(3) 0.34836(13) 0.67810(11) 0.0289(7) Uani 1 1 d . . . . . C66 C 0.9076(3) 0.38422(16) 0.69264(12) 0.0365(8) Uani 1 1 d . . . . . H66 H 0.897939 0.402308 0.723850 0.044 Uiso 1 1 calc R U . . . C67 C 0.9214(3) 0.43571(17) 0.65838(15) 0.0506(10) Uani 1 1 d . . . . . H67A H 0.990355 0.459830 0.669294 0.076 Uiso 1 1 calc R U . . . H67B H 0.850878 0.460970 0.656460 0.076 Uiso 1 1 calc R U . . . H67C H 0.931923 0.419299 0.627446 0.076 Uiso 1 1 calc R U . . . C68 C 1.0171(3) 0.34477(18) 0.69786(13) 0.0467(9) Uani 1 1 d . . . . . H68A H 1.085550 0.369135 0.708979 0.070 Uiso 1 1 calc R U . . . H68B H 1.029874 0.327079 0.667572 0.070 Uiso 1 1 calc R U . . . H68C H 1.006384 0.312753 0.720399 0.070 Uiso 1 1 calc R U . . . C69 C 0.7921(3) 0.31310(14) 0.63798(11) 0.0312(7) Uani 1 1 d . . . . . H69 H 0.858415 0.311019 0.620427 0.037 Uiso 1 1 calc R U . . . C70 C 0.6914(3) 0.28104(14) 0.62330(11) 0.0314(7) Uani 1 1 d . . . . . H70 H 0.689749 0.256554 0.596231 0.038 Uiso 1 1 calc R U . . . C71 C 0.5935(3) 0.28457(14) 0.64793(11) 0.0295(7) Uani 1 1 d . . . . . H71 H 0.524496 0.262875 0.637301 0.035 Uiso 1 1 calc R U . . . B1 B 0.4538(3) 0.76630(16) 0.57667(13) 0.0254(8) Uani 1 1 d . . . . . B2 B 0.6175(3) 0.47564(16) 0.70271(14) 0.0314(8) Uani 1 1 d . . . . . H1 H 0.444(3) 0.7995(16) 0.6045(13) 0.047 Uiso 1 1 d . U . . . H2 H 0.522(3) 0.4727(16) 0.7099(12) 0.047 Uiso 1 1 d . U . . . H3 H 0.633(3) 0.4524(16) 0.6683(13) 0.047 Uiso 1 1 d . U . . . H4 H 0.490(3) 0.6883(14) 0.6247(9) 0.047 Uiso 1 1 d D U . . . O13 O -0.0384(2) 0.62290(13) 0.44467(11) 0.0610(8) Uani 1 1 d . . . . . C72 C -0.0357(4) 0.5674(2) 0.46968(17) 0.0679(13) Uani 1 1 d . . . . . H72A H -0.032262 0.575130 0.503661 0.082 Uiso 1 1 calc R U . . . H72B H 0.034721 0.543973 0.463330 0.082 Uiso 1 1 calc R U . . . C73 C -0.1468(4) 0.5328(2) 0.45354(18) 0.0691(13) Uani 1 1 d . . . . . H73A H -0.200998 0.531131 0.478442 0.083 Uiso 1 1 calc R U . . . H73B H -0.127920 0.491456 0.444282 0.083 Uiso 1 1 calc R U . . . C74 C -0.1554(3) 0.63049(19) 0.42366(16) 0.0556(11) Uani 1 1 d . . . . . H74A H -0.155910 0.655294 0.395108 0.067 Uiso 1 1 calc R U . . . H74B H -0.204913 0.650306 0.445604 0.067 Uiso 1 1 calc R U . . . C75 C -0.2005(3) 0.56861(18) 0.41186(14) 0.0499(10) Uani 1 1 d . . . . . H75A H -0.172526 0.553993 0.382343 0.060 Uiso 1 1 calc R U . . . H75B H -0.287504 0.567179 0.409432 0.060 Uiso 1 1 calc R U . . . O14 O -0.0678(3) 0.84137(15) 0.42399(14) 0.0848(11) Uani 1 1 d . . . . . C76 C -0.0994(5) 0.7907(2) 0.3956(2) 0.098(2) Uani 1 1 d . . . . . H76A H -0.100479 0.753938 0.414859 0.118 Uiso 1 1 calc R U . . . H76B H -0.043125 0.784979 0.371833 0.118 Uiso 1 1 calc R U . . . C77 C -0.2204(6) 0.8046(3) 0.3729(3) 0.126(2) Uani 1 1 d . U . . . H77A H -0.217407 0.811323 0.338999 0.151 Uiso 1 1 calc R U . . . H77B H -0.274239 0.770577 0.377086 0.151 Uiso 1 1 calc R U . . . C79 C -0.2619(5) 0.8578(3) 0.3946(2) 0.0834(16) Uani 1 1 d . U . . . H79A H -0.342975 0.852142 0.403374 0.100 Uiso 1 1 calc R U . . . H79B H -0.260561 0.892789 0.373481 0.100 Uiso 1 1 calc R U . . . C80 C -0.1755(6) 0.8661(3) 0.4376(2) 0.104(2) Uani 1 1 d . . . . . H80A H -0.165967 0.909039 0.445784 0.125 Uiso 1 1 calc R U . . . H80B H -0.201935 0.844188 0.464708 0.125 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 N1 0.0360(14) 0.0192(13) 0.0239(14) 0.0005(11) -0.0009(11) 0.0002(11) N2 0.0377(15) 0.0182(13) 0.0246(14) -0.0006(11) -0.0032(11) -0.0008(11) N3 0.0209(12) 0.0204(13) 0.0284(14) -0.0007(11) -0.0010(10) -0.0008(10) N4 0.0258(13) 0.0202(13) 0.0283(14) -0.0033(11) -0.0002(11) 0.0013(10) N5 0.0256(14) 0.0256(14) 0.0295(15) 0.0054(11) 0.0019(11) -0.0016(11) N6 0.0430(17) 0.0315(16) 0.0347(18) 0.0014(13) -0.0015(13) -0.0045(13) N7 0.0442(17) 0.0297(17) 0.0407(17) 0.0035(13) -0.0107(13) -0.0082(13) N8 0.039(2) 0.103(3) 0.058(2) 0.026(2) 0.0081(17) 0.0003(19) N9 0.0536(19) 0.0285(16) 0.0426(18) 0.0009(14) 0.0083(15) 0.0015(14) N10 0.0366(16) 0.0354(17) 0.0436(18) 0.0020(14) -0.0058(13) -0.0001(13) N11 0.0449(16) 0.0233(15) 0.0272(15) -0.0009(12) -0.0007(12) 0.0021(12) N12 0.0451(17) 0.0326(17) 0.0481(19) -0.0060(15) 0.0036(14) 0.0036(13) C1 0.0232(15) 0.0217(16) 0.043(2) -0.0010(14) -0.0032(14) -0.0017(12) C2 0.0275(17) 0.0333(18) 0.0355(19) -0.0021(15) -0.0007(14) -0.0002(14) C3 0.0294(17) 0.0240(17) 0.0398(19) -0.0061(14) -0.0075(14) 0.0000(13) C4 0.0277(15) 0.0203(15) 0.0209(15) 0.0002(12) 0.0053(12) -0.0001(12) C5 0.0276(16) 0.0218(16) 0.0282(17) 0.0022(13) -0.0016(13) -0.0026(12) C6 0.0223(16) 0.0298(17) 0.0325(18) 0.0037(14) -0.0004(13) 0.0023(13) C7 0.0307(17) 0.0302(19) 0.0254(17) 0.0054(14) -0.0037(13) -0.0051(14) C8 0.0263(16) 0.0232(16) 0.0312(19) 0.0033(14) -0.0009(13) -0.0016(13) C9 0.0289(19) 0.055(2) 0.037(2) 0.0132(17) 0.0017(15) -0.0001(16) C10 0.0264(16) 0.0207(15) 0.0246(16) -0.0031(13) 0.0002(12) 0.0005(12) C11 0.0293(16) 0.0200(16) 0.0324(18) -0.0024(13) 0.0006(13) -0.0035(12) C12 0.0426(19) 0.0229(17) 0.0263(17) 0.0029(13) -0.0051(14) -0.0002(14) C13 0.0409(19) 0.0285(18) 0.0280(18) 0.0048(14) -0.0018(14) -0.0018(14) C14 0.0406(18) 0.0250(17) 0.0254(17) 0.0022(13) -0.0052(14) 0.0000(14) C15 0.0326(17) 0.0249(18) 0.0283(17) -0.0009(14) -0.0040(13) 0.0006(13) C16 0.0363(17) 0.0183(16) 0.0293(17) 0.0015(13) -0.0014(14) 0.0003(13) C17 0.0277(16) 0.0196(15) 0.0310(17) -0.0017(13) -0.0031(13) 0.0009(12) C18 0.0367(18) 0.0220(17) 0.0320(18) 0.0036(14) -0.0017(14) -0.0016(14) C19 0.0316(17) 0.0212(16) 0.0325(18) 0.0031(14) -0.0024(14) 0.0030(13) C20 0.0278(16) 0.0273(18) 0.0336(18) -0.0016(15) -0.0012(14) 0.0008(13) C21 0.0281(16) 0.0169(15) 0.0330(18) 0.0008(13) -0.0022(13) -0.0020(12) C22 0.0286(16) 0.0203(16) 0.0330(18) -0.0022(13) 0.0046(13) -0.0042(12) C23 0.0355(18) 0.0259(17) 0.0326(18) 0.0032(14) 0.0036(14) -0.0046(14) C24 0.0377(18) 0.0192(16) 0.0352(19) 0.0009(14) -0.0029(14) 0.0000(13) C25 0.0341(17) 0.0223(16) 0.0309(18) -0.0036(14) 0.0014(14) 0.0014(13) C26 0.0296(16) 0.0216(16) 0.0277(17) -0.0025(13) -0.0011(13) -0.0011(13) C27 0.066(3) 0.045(2) 0.043(2) -0.0062(18) 0.0142(19) 0.0070(19) C28 0.0397(19) 0.0276(18) 0.040(2) 0.0006(15) 0.0107(15) -0.0004(14) C29 0.041(2) 0.039(2) 0.066(3) 0.0055(19) 0.0227(19) -0.0004(16) C31 0.0344(18) 0.0214(17) 0.047(2) -0.0059(15) 0.0021(15) -0.0020(13) C33 0.0425(19) 0.0212(16) 0.0290(18) 0.0015(13) 0.0026(14) 0.0075(14) C34 0.042(2) 0.0344(19) 0.038(2) 0.0035(16) 0.0074(16) 0.0072(15) C35 0.053(2) 0.0265(18) 0.0332(19) -0.0044(15) -0.0046(16) 0.0051(15) C36 0.041(2) 0.054(2) 0.042(2) 0.0117(18) -0.0102(17) -0.0055(17) C37 0.045(2) 0.0304(18) 0.0342(19) 0.0073(15) 0.0014(15) -0.0036(15) C38 0.0361(18) 0.0272(17) 0.0312(18) 0.0058(14) -0.0030(14) -0.0045(14) C39 0.0242(15) 0.0232(16) 0.0320(17) 0.0010(13) -0.0021(13) -0.0010(12) C40 0.0247(16) 0.0240(16) 0.0334(18) -0.0037(14) 0.0031(13) 0.0013(12) C41 0.041(2) 0.036(2) 0.048(2) -0.0002(17) 0.0154(17) 0.0011(16) C42 0.049(2) 0.039(2) 0.0321(19) -0.0028(16) 0.0050(16) 0.0005(16) C43 0.0381(18) 0.0244(17) 0.0332(18) -0.0030(14) 0.0083(14) 0.0003(14) C44 0.0334(17) 0.0263(17) 0.0361(19) -0.0057(15) 0.0028(14) -0.0010(14) C46 0.0306(17) 0.0231(17) 0.042(2) 0.0023(15) -0.0003(14) -0.0027(13) C47 0.0219(15) 0.0172(15) 0.0326(17) 0.0001(13) -0.0005(12) -0.0003(11) C48 0.0410(18) 0.0177(15) 0.0261(17) -0.0030(13) -0.0046(14) -0.0018(13) C49 0.0387(19) 0.0282(18) 0.0319(18) -0.0064(14) -0.0083(14) 0.0013(14) C50 0.0368(19) 0.034(2) 0.054(2) -0.0125(17) -0.0014(17) -0.0035(15) C51 0.046(2) 0.047(2) 0.063(3) -0.019(2) 0.0154(19) -0.0121(18) C52 0.0362(17) 0.0173(15) 0.0226(16) 0.0012(12) -0.0034(13) 0.0024(13) C53 0.0332(17) 0.0189(15) 0.0282(17) 0.0029(13) -0.0028(13) 0.0023(13) C54 0.0362(18) 0.0315(18) 0.0287(18) -0.0042(14) 0.0017(14) -0.0006(14) C55 0.040(2) 0.042(2) 0.0339(19) 0.0024(16) 0.0030(15) -0.0069(16) C56 0.0365(19) 0.040(2) 0.048(2) -0.0023(17) 0.0002(16) 0.0022(16) C57 0.043(2) 0.0287(19) 0.044(2) -0.0099(16) -0.0072(16) 0.0058(15) C58 0.058(2) 0.0234(18) 0.037(2) -0.0046(15) -0.0097(17) 0.0027(16) C59 0.053(2) 0.0249(18) 0.0306(18) 0.0010(14) -0.0049(16) -0.0097(15) C60 0.0429(19) 0.0244(17) 0.0223(16) 0.0025(13) -0.0032(14) -0.0019(14) C61 0.041(2) 0.055(3) 0.082(3) -0.019(2) -0.015(2) 0.0051(19) C62 0.044(2) 0.050(2) 0.044(2) 0.0002(18) -0.0049(17) 0.0024(17) C63 0.045(2) 0.0286(18) 0.0316(18) 0.0004(14) 0.0016(15) -0.0072(15) C64 0.047(2) 0.046(2) 0.043(2) 0.0059(18) 0.0054(17) -0.0078(17) C65 0.0357(18) 0.0225(16) 0.0275(17) 0.0005(13) -0.0024(14) 0.0010(13) C66 0.0340(18) 0.042(2) 0.0339(19) -0.0045(16) 0.0036(14) -0.0061(15) C67 0.045(2) 0.043(2) 0.064(3) -0.001(2) 0.0038(19) -0.0138(18) C68 0.036(2) 0.061(3) 0.043(2) 0.0023(19) 0.0022(16) -0.0068(18) C69 0.0367(18) 0.0279(17) 0.0295(18) 0.0012(14) 0.0051(14) 0.0035(14) C70 0.0426(19) 0.0219(16) 0.0287(18) -0.0007(14) -0.0023(15) 0.0018(14) C71 0.0357(18) 0.0218(16) 0.0298(18) 0.0022(13) -0.0042(14) -0.0011(13) B1 0.0241(17) 0.0247(19) 0.0270(19) 0.0019(15) 0.0009(14) 0.0010(14) B2 0.041(2) 0.0200(19) 0.031(2) 0.0012(16) -0.0057(17) -0.0005(16) O13 0.0545(17) 0.0606(19) 0.0667(19) -0.0049(16) -0.0003(14) -0.0147(14) C72 0.069(3) 0.074(3) 0.058(3) 0.006(2) -0.009(2) -0.009(2) C73 0.073(3) 0.047(3) 0.082(3) -0.002(2) -0.019(3) -0.008(2) C74 0.048(2) 0.053(3) 0.066(3) 0.001(2) 0.007(2) -0.0048(19) C75 0.042(2) 0.056(3) 0.051(2) -0.009(2) 0.0013(18) -0.0020(18) O14 0.077(2) 0.065(2) 0.107(3) 0.010(2) -0.018(2) -0.0013(18) C76 0.103(4) 0.049(3) 0.130(5) 0.005(3) -0.058(4) -0.016(3) C77 0.115(4) 0.102(4) 0.149(5) -0.018(4) -0.041(4) -0.010(3) C79 0.065(3) 0.089(3) 0.095(3) 0.021(3) -0.001(3) 0.000(3) C80 0.099(5) 0.124(5) 0.092(4) 0.030(4) 0.021(4) 0.024(4) 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 C11 N1 C12 123.7(3) . . ? C11 N1 C52 122.5(2) . . ? C52 N1 C12 113.5(2) . . ? C11 N2 C14 123.5(2) . . ? C11 N2 C48 121.7(2) . . ? C48 N2 C14 114.8(2) . . ? C4 N3 C1 122.2(2) . . ? C4 N3 C47 123.6(2) . . ? C47 N3 C1 113.5(2) . . ? C4 N4 C3 124.2(2) . . ? C4 N4 C21 122.8(2) . . ? C21 N4 C3 112.6(2) . . ? C10 N5 B1 112.1(2) . . ? C10 N5 H4 117(2) . . ? B1 N5 H4 126(2) . . ? C15 N11 B2 163.7(3) . . ? N3 C1 H1A 109.7 . . ? N3 C1 H1B 109.7 . . ? N3 C1 C2 109.8(2) . . ? H1A C1 H1B 108.2 . . ? C2 C1 H1A 109.7 . . ? C2 C1 H1B 109.7 . . ? C1 C2 H2A 110.1 . . ? C1 C2 H2B 110.1 . . ? C1 C2 C3 108.2(3) . . ? H2A C2 H2B 108.4 . . ? C3 C2 H2A 110.1 . . ? C3 C2 H2B 110.1 . . ? N4 C3 C2 111.6(2) . . ? N4 C3 H3A 109.3 . . ? N4 C3 H3B 109.3 . . ? C2 C3 H3A 109.3 . . ? C2 C3 H3B 109.3 . . ? H3A C3 H3B 108.0 . . ? N3 C4 N4 118.0(3) . . ? N3 C4 B1 117.8(2) . . ? N4 C4 B1 124.1(3) . . ? C6 C5 B1 100.5(2) . . ? C7 C5 C6 109.2(2) . . ? C7 C5 B1 111.2(3) . . ? C8 C5 C6 111.0(3) . . ? C8 C5 C7 109.3(3) . . ? C8 C5 B1 115.2(2) . . ? C9 C6 C5 123.3(3) . . ? C10 C6 C5 110.8(3) . . ? C10 C6 C9 125.4(3) . . ? N7 C7 C5 175.8(3) . . ? N6 C8 C5 178.6(3) . . ? N8 C9 C6 178.2(4) . . ? N5 C10 C6 115.0(3) . . ? N5 C10 C17 119.4(3) . . ? C6 C10 C17 125.6(3) . . ? N1 C11 B2 117.5(3) . . ? N2 C11 N1 118.1(3) . . ? N2 C11 B2 123.8(3) . . ? N1 C12 H12A 109.4 . . ? N1 C12 H12B 109.4 . . ? N1 C12 C13 111.0(3) . . ? H12A C12 H12B 108.0 . . ? C13 C12 H12A 109.4 . . ? C13 C12 H12B 109.4 . . ? C12 C13 H13A 110.1 . . ? C12 C13 H13B 110.1 . . ? C12 C13 C14 108.0(3) . . ? H13A C13 H13B 108.4 . . ? C14 C13 H13A 110.1 . . ? C14 C13 H13B 110.1 . . ? N2 C14 C13 109.2(2) . . ? N2 C14 H14A 109.8 . . ? N2 C14 H14B 109.8 . . ? C13 C14 H14A 109.8 . . ? C13 C14 H14B 109.8 . . ? H14A C14 H14B 108.3 . . ? N11 C15 C16 178.3(3) . . ? C15 C16 C17 122.5(3) . . ? C15 C16 C18 120.0(3) . . ? C18 C16 C17 117.4(3) . . ? C16 C17 C10 111.6(2) . . ? C19 C17 C10 108.1(2) . . ? C19 C17 C16 108.5(3) . . ? C19 C17 C20 108.2(3) . . ? C20 C17 C10 109.6(2) . . ? C20 C17 C16 110.7(3) . . ? N9 C18 C16 176.0(3) . . ? N10 C19 C17 175.6(3) . . ? N12 C20 C17 179.7(4) . . ? C22 C21 N4 118.2(3) . . ? C22 C21 C26 122.3(3) . . ? C26 C21 N4 119.4(3) . . ? C21 C22 C28 123.4(3) . . ? C23 C22 C21 117.7(3) . . ? C23 C22 C28 118.8(3) . . ? C22 C23 H23 119.7 . . ? C24 C23 C22 120.6(3) . . ? C24 C23 H23 119.7 . . ? C23 C24 H24 119.9 . . ? C25 C24 C23 120.1(3) . . ? C25 C24 H24 119.9 . . ? C24 C25 H25 119.1 . . ? C24 C25 C26 121.8(3) . . ? C26 C25 H25 119.1 . . ? C21 C26 C33 123.4(3) . . ? C25 C26 C21 117.0(3) . . ? C25 C26 C33 119.5(3) . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C28 C27 H27A 109.5 . . ? C28 C27 H27B 109.5 . . ? C28 C27 H27C 109.5 . . ? C22 C28 C27 112.8(3) . . ? C22 C28 H28 107.9 . . ? C22 C28 C29 109.4(3) . . ? C27 C28 H28 107.9 . . ? C27 C28 C29 110.9(3) . . ? C29 C28 H28 107.9 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C44 C31 H31 119.8 . . ? C46 C31 H31 119.8 . . ? C46 C31 C44 120.3(3) . . ? C26 C33 H33 108.0 . . ? C26 C33 C34 112.6(3) . . ? C26 C33 C35 110.2(3) . . ? C34 C33 H33 108.0 . . ? C34 C33 C35 109.9(3) . . ? C35 C33 H33 108.0 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34B 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C33 C35 H35A 109.5 . . ? C33 C35 H35B 109.5 . . ? C33 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C38 C36 H36A 109.5 . . ? C38 C36 H36B 109.5 . . ? C38 C36 H36C 109.5 . . ? H37A C37 H37B 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C38 C37 H37A 109.5 . . ? C38 C37 H37B 109.5 . . ? C38 C37 H37C 109.5 . . ? C36 C38 H38 108.6 . . ? C37 C38 C36 108.2(3) . . ? C37 C38 H38 108.6 . . ? C39 C38 C36 110.7(3) . . ? C39 C38 C37 112.0(3) . . ? C39 C38 H38 108.6 . . ? C46 C39 C38 118.7(3) . . ? C46 C39 C47 117.4(3) . . ? C47 C39 C38 123.9(3) . . ? C44 C40 C43 119.3(3) . . ? C44 C40 C47 117.0(3) . . ? C47 C40 C43 123.7(3) . . ? H41A C41 H41B 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C43 C41 H41A 109.5 . . ? C43 C41 H41B 109.5 . . ? C43 C41 H41C 109.5 . . ? H42A C42 H42B 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C43 C42 H42A 109.5 . . ? C43 C42 H42B 109.5 . . ? C43 C42 H42C 109.5 . . ? C40 C43 C41 111.0(3) . . ? C40 C43 C42 112.9(3) . . ? C40 C43 H43 107.4 . . ? C41 C43 H43 107.4 . . ? C42 C43 C41 110.4(3) . . ? C42 C43 H43 107.4 . . ? C31 C44 C40 121.6(3) . . ? C31 C44 H44 119.2 . . ? C40 C44 H44 119.2 . . ? C31 C46 C39 121.1(3) . . ? C31 C46 H46 119.5 . . ? C39 C46 H46 119.5 . . ? C39 C47 N3 118.5(3) . . ? C39 C47 C40 122.4(3) . . ? C40 C47 N3 118.6(3) . . ? C49 C48 N2 118.8(3) . . ? C60 C48 N2 118.3(3) . . ? C60 C48 C49 122.7(3) . . ? C48 C49 C50 123.5(3) . . ? C57 C49 C48 116.9(3) . . ? C57 C49 C50 119.6(3) . . ? C49 C50 H50 107.9 . . ? C49 C50 C61 112.1(3) . . ? C51 C50 C49 109.8(3) . . ? C51 C50 H50 107.9 . . ? C51 C50 C61 111.2(3) . . ? C61 C50 H50 107.9 . . ? C50 C51 H51A 109.5 . . ? C50 C51 H51B 109.5 . . ? C50 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C53 C52 N1 119.2(3) . . ? C53 C52 C65 122.7(3) . . ? C65 C52 N1 118.0(3) . . ? C52 C53 C54 122.9(3) . . ? C52 C53 C71 117.6(3) . . ? C71 C53 C54 119.4(3) . . ? C53 C54 H54 107.9 . . ? C53 C54 C55 112.1(3) . . ? C53 C54 C56 110.6(3) . . ? C55 C54 H54 107.9 . . ? C55 C54 C56 110.3(3) . . ? C56 C54 H54 107.9 . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C54 C56 H56A 109.5 . . ? C54 C56 H56B 109.5 . . ? C54 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C49 C57 H57 119.1 . . ? C58 C57 C49 121.7(3) . . ? C58 C57 H57 119.1 . . ? C57 C58 H58 119.8 . . ? C57 C58 C59 120.3(3) . . ? C59 C58 H58 119.8 . . ? C58 C59 H59 119.6 . . ? C58 C59 C60 120.7(3) . . ? C60 C59 H59 119.6 . . ? C48 C60 C63 122.9(3) . . ? C59 C60 C48 117.6(3) . . ? C59 C60 C63 119.5(3) . . ? C50 C61 H61A 109.5 . . ? C50 C61 H61B 109.5 . . ? C50 C61 H61C 109.5 . . ? H61A C61 H61B 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? H62A C62 H62B 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C63 C62 H62A 109.5 . . ? C63 C62 H62B 109.5 . . ? C63 C62 H62C 109.5 . . ? C60 C63 C62 111.1(3) . . ? C60 C63 H63 107.8 . . ? C60 C63 C64 112.2(3) . . ? C62 C63 H63 107.8 . . ? C62 C63 C64 110.0(3) . . ? C64 C63 H63 107.8 . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? C63 C64 H64C 109.5 . . ? H64A C64 H64B 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C52 C65 C66 122.6(3) . . ? C69 C65 C52 117.5(3) . . ? C69 C65 C66 119.9(3) . . ? C65 C66 H66 107.6 . . ? C65 C66 C67 110.6(3) . . ? C65 C66 C68 112.0(3) . . ? C67 C66 H66 107.6 . . ? C68 C66 H66 107.6 . . ? C68 C66 C67 111.3(3) . . ? C66 C67 H67A 109.5 . . ? C66 C67 H67B 109.5 . . ? C66 C67 H67C 109.5 . . ? H67A C67 H67B 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C66 C68 H68A 109.5 . . ? C66 C68 H68B 109.5 . . ? C66 C68 H68C 109.5 . . ? H68A C68 H68B 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C65 C69 H69 119.5 . . ? C70 C69 C65 121.0(3) . . ? C70 C69 H69 119.5 . . ? C69 C70 H70 119.9 . . ? C71 C70 C69 120.1(3) . . ? C71 C70 H70 119.9 . . ? C53 C71 H71 119.5 . . ? C70 C71 C53 121.0(3) . . ? C70 C71 H71 119.5 . . ? N5 B1 C4 116.8(3) . . ? N5 B1 C5 99.0(2) . . ? N5 B1 H1 107.8(18) . . ? C4 B1 C5 116.4(2) . . ? C4 B1 H1 107.7(18) . . ? C5 B1 H1 108.4(18) . . ? N11 B2 C11 114.7(3) . . ? N11 B2 H2 110.2(18) . . ? N11 B2 H3 104.3(18) . . ? C11 B2 H2 104.0(18) . . ? C11 B2 H3 112.8(18) . . ? H2 B2 H3 111(3) . . ? C74 O13 C72 107.0(3) . . ? O13 C72 H72A 110.1 . . ? O13 C72 H72B 110.1 . . ? O13 C72 C73 107.9(3) . . ? H72A C72 H72B 108.4 . . ? C73 C72 H72A 110.1 . . ? C73 C72 H72B 110.1 . . ? C72 C73 H73A 111.0 . . ? C72 C73 H73B 111.0 . . ? C72 C73 C75 103.7(4) . . ? H73A C73 H73B 109.0 . . ? C75 C73 H73A 111.0 . . ? C75 C73 H73B 111.0 . . ? O13 C74 H74A 110.5 . . ? O13 C74 H74B 110.5 . . ? O13 C74 C75 105.9(3) . . ? H74A C74 H74B 108.7 . . ? C75 C74 H74A 110.5 . . ? C75 C74 H74B 110.5 . . ? C73 C75 H75A 111.5 . . ? C73 C75 H75B 111.5 . . ? C74 C75 C73 101.5(3) . . ? C74 C75 H75A 111.5 . . ? C74 C75 H75B 111.5 . . ? H75A C75 H75B 109.3 . . ? C76 O14 C80 106.5(5) . . ? O14 C76 H76A 110.7 . . ? O14 C76 H76B 110.7 . . ? O14 C76 C77 105.1(5) . . ? H76A C76 H76B 108.8 . . ? C77 C76 H76A 110.7 . . ? C77 C76 H76B 110.7 . . ? C76 C77 H77A 110.2 . . ? C76 C77 H77B 110.2 . . ? H77A C77 H77B 108.5 . . ? C79 C77 C76 107.8(5) . . ? C79 C77 H77A 110.2 . . ? C79 C77 H77B 110.2 . . ? C77 C79 H79A 111.0 . . ? C77 C79 H79B 111.0 . . ? C77 C79 C80 103.8(5) . . ? H79A C79 H79B 109.0 . . ? C80 C79 H79A 111.0 . . ? C80 C79 H79B 111.0 . . ? O14 C80 C79 103.7(5) . . ? O14 C80 H80A 111.0 . . ? O14 C80 H80B 111.0 . . ? C79 C80 H80A 111.0 . . ? C79 C80 H80B 111.0 . . ? H80A C80 H80B 109.0 . . ? 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 N1 C11 1.346(4) . ? N1 C12 1.472(4) . ? N1 C52 1.451(4) . ? N2 C11 1.332(4) . ? N2 C14 1.480(4) . ? N2 C48 1.457(4) . ? N3 C1 1.484(4) . ? N3 C4 1.338(4) . ? N3 C47 1.457(4) . ? N4 C3 1.482(4) . ? N4 C4 1.344(4) . ? N4 C21 1.450(4) . ? N5 C10 1.325(4) . ? N5 B1 1.536(4) . ? N5 H4 0.963(18) . ? N6 C8 1.146(4) . ? N7 C7 1.148(4) . ? N8 C9 1.153(5) . ? N9 C18 1.159(4) . ? N10 C19 1.150(4) . ? N11 C15 1.159(4) . ? N11 B2 1.533(4) . ? N12 C20 1.144(4) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C1 C2 1.497(4) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2 C3 1.498(4) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 B1 1.641(4) . ? C5 C6 1.532(4) . ? C5 C7 1.478(4) . ? C5 C8 1.465(4) . ? C5 B1 1.724(5) . ? C6 C9 1.402(5) . ? C6 C10 1.365(4) . ? C10 C17 1.541(4) . ? C11 B2 1.629(5) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C13 1.505(5) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C13 C14 1.510(4) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.373(4) . ? C16 C17 1.521(4) . ? C16 C18 1.409(5) . ? C17 C19 1.485(4) . ? C17 C20 1.485(4) . ? C21 C22 1.402(4) . ? C21 C26 1.403(4) . ? C22 C23 1.399(4) . ? C22 C28 1.516(4) . ? C23 H23 0.9500 . ? C23 C24 1.385(5) . ? C24 H24 0.9500 . ? C24 C25 1.377(5) . ? C25 H25 0.9500 . ? C25 C26 1.393(4) . ? C26 C33 1.511(4) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C27 C28 1.528(5) . ? C28 H28 1.0000 . ? C28 C29 1.529(5) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C31 H31 0.9500 . ? C31 C44 1.381(5) . ? C31 C46 1.373(5) . ? C33 H33 1.0000 . ? C33 C34 1.529(5) . ? C33 C35 1.535(4) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C36 C38 1.536(5) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C37 C38 1.531(5) . ? C38 H38 1.0000 . ? C38 C39 1.530(4) . ? C39 C46 1.399(4) . ? C39 C47 1.402(4) . ? C40 C43 1.522(4) . ? C40 C44 1.389(4) . ? C40 C47 1.408(4) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C41 C43 1.530(5) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C42 C43 1.527(5) . ? C43 H43 1.0000 . ? C44 H44 0.9500 . ? C46 H46 0.9500 . ? C48 C49 1.398(5) . ? C48 C60 1.396(4) . ? C49 C50 1.525(5) . ? C49 C57 1.392(5) . ? C50 H50 1.0000 . ? C50 C51 1.524(5) . ? C50 C61 1.535(5) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 C53 1.394(4) . ? C52 C65 1.399(4) . ? C53 C54 1.521(4) . ? C53 C71 1.394(4) . ? C54 H54 1.0000 . ? C54 C55 1.531(5) . ? C54 C56 1.533(5) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57 0.9500 . ? C57 C58 1.371(5) . ? C58 H58 0.9500 . ? C58 C59 1.379(5) . ? C59 H59 0.9500 . ? C59 C60 1.395(5) . ? C60 C63 1.515(5) . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C62 C63 1.520(5) . ? C63 H63 1.0000 . ? C63 C64 1.531(5) . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C65 C66 1.515(4) . ? C65 C69 1.393(4) . ? C66 H66 1.0000 . ? C66 C67 1.531(5) . ? C66 C68 1.525(5) . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 H69 0.9500 . ? C69 C70 1.385(4) . ? C70 H70 0.9500 . ? C70 C71 1.381(5) . ? C71 H71 0.9500 . ? B1 H1 1.10(4) . ? B2 H2 1.13(4) . ? B2 H3 1.15(4) . ? O13 C72 1.430(5) . ? O13 C74 1.423(5) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C72 C73 1.520(6) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C73 C75 1.520(6) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C74 C75 1.500(6) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? O14 C76 1.420(6) . ? O14 C80 1.435(7) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C76 C77 1.505(8) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C77 C79 1.442(8) . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C79 C80 1.520(8) . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? 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 C11 B2 N11 -151.2(3) . . . . ? N1 C12 C13 C14 -51.6(3) . . . . ? N1 C52 C53 C54 6.5(4) . . . . ? N1 C52 C53 C71 -175.1(3) . . . . ? N1 C52 C65 C66 -7.4(4) . . . . ? N1 C52 C65 C69 175.5(3) . . . . ? N2 C11 B2 N11 37.3(5) . . . . ? N2 C48 C49 C50 0.5(5) . . . . ? N2 C48 C49 C57 177.9(3) . . . . ? N2 C48 C60 C59 -176.7(3) . . . . ? N2 C48 C60 C63 4.3(4) . . . . ? N3 C1 C2 C3 56.7(3) . . . . ? N3 C4 B1 N5 166.1(3) . . . . ? N3 C4 B1 C5 -77.3(3) . . . . ? N4 C4 B1 N5 -11.6(4) . . . . ? N4 C4 B1 C5 104.9(3) . . . . ? N4 C21 C22 C23 -176.1(3) . . . . ? N4 C21 C22 C28 6.0(4) . . . . ? N4 C21 C26 C25 176.5(3) . . . . ? N4 C21 C26 C33 -5.3(4) . . . . ? N5 C10 C17 C16 -20.8(4) . . . . ? N5 C10 C17 C19 -140.0(3) . . . . ? N5 C10 C17 C20 102.2(3) . . . . ? C1 N3 C4 N4 4.4(4) . . . . ? C1 N3 C4 B1 -173.5(3) . . . . ? C1 N3 C47 C39 -77.6(3) . . . . ? C1 N3 C47 C40 95.0(3) . . . . ? C1 C2 C3 N4 -48.2(4) . . . . ? C3 N4 C4 N3 5.4(4) . . . . ? C3 N4 C4 B1 -176.8(3) . . . . ? C3 N4 C21 C22 -89.4(3) . . . . ? C3 N4 C21 C26 87.6(3) . . . . ? C4 N3 C1 C2 -36.6(4) . . . . ? C4 N3 C47 C39 112.2(3) . . . . ? C4 N3 C47 C40 -75.2(4) . . . . ? C4 N4 C3 C2 18.1(4) . . . . ? C4 N4 C21 C22 84.1(4) . . . . ? C4 N4 C21 C26 -98.9(3) . . . . ? C5 C6 C10 N5 4.1(4) . . . . ? C5 C6 C10 C17 -174.0(3) . . . . ? C6 C5 B1 N5 -12.4(3) . . . . ? C6 C5 B1 C4 -138.5(3) . . . . ? C6 C10 C17 C16 157.2(3) . . . . ? C6 C10 C17 C19 38.0(4) . . . . ? C6 C10 C17 C20 -79.8(4) . . . . ? C7 C5 C6 C9 -63.7(4) . . . . ? C7 C5 C6 C10 123.3(3) . . . . ? C7 C5 B1 N5 -128.0(3) . . . . ? C7 C5 B1 C4 105.9(3) . . . . ? C8 C5 C6 C9 56.8(4) . . . . ? C8 C5 C6 C10 -116.1(3) . . . . ? C8 C5 B1 N5 106.9(3) . . . . ? C8 C5 B1 C4 -19.2(4) . . . . ? C9 C6 C10 N5 -168.7(3) . . . . ? C9 C6 C10 C17 13.2(5) . . . . ? C10 N5 B1 C4 142.0(3) . . . . ? C10 N5 B1 C5 16.1(3) . . . . ? C11 N1 C12 C13 21.9(4) . . . . ? C11 N1 C52 C53 -100.4(3) . . . . ? C11 N1 C52 C65 84.7(4) . . . . ? C11 N2 C14 C13 -31.3(4) . . . . ? C11 N2 C48 C49 86.7(4) . . . . ? C11 N2 C48 C60 -97.0(4) . . . . ? C12 N1 C11 N2 5.8(4) . . . . ? C12 N1 C11 B2 -166.3(3) . . . . ? C12 N1 C52 C53 85.5(3) . . . . ? C12 N1 C52 C65 -89.4(3) . . . . ? C12 C13 C14 N2 55.5(3) . . . . ? C14 N2 C11 N1 -0.6(4) . . . . ? C14 N2 C11 B2 171.0(3) . . . . ? C14 N2 C48 C49 -93.3(3) . . . . ? C14 N2 C48 C60 83.0(3) . . . . ? C15 N11 B2 C11 -163.5(10) . . . . ? C15 C16 C17 C10 131.6(3) . . . . ? C15 C16 C17 C19 -109.4(3) . . . . ? C15 C16 C17 C20 9.2(4) . . . . ? C18 C16 C17 C10 -52.8(4) . . . . ? C18 C16 C17 C19 66.2(3) . . . . ? C18 C16 C17 C20 -175.2(3) . . . . ? C21 N4 C3 C2 -168.5(3) . . . . ? C21 N4 C4 N3 -167.3(3) . . . . ? C21 N4 C4 B1 10.4(4) . . . . ? C21 C22 C23 C24 -2.1(4) . . . . ? C21 C22 C28 C27 -126.0(3) . . . . ? C21 C22 C28 C29 110.1(3) . . . . ? C21 C26 C33 C34 132.4(3) . . . . ? C21 C26 C33 C35 -104.5(3) . . . . ? C22 C21 C26 C25 -6.6(4) . . . . ? C22 C21 C26 C33 171.6(3) . . . . ? C22 C23 C24 C25 -2.9(5) . . . . ? C23 C22 C28 C27 56.1(4) . . . . ? C23 C22 C28 C29 -67.8(4) . . . . ? C23 C24 C25 C26 3.3(5) . . . . ? C24 C25 C26 C21 1.3(4) . . . . ? C24 C25 C26 C33 -176.9(3) . . . . ? C25 C26 C33 C34 -49.5(4) . . . . ? C25 C26 C33 C35 73.6(4) . . . . ? C26 C21 C22 C23 7.0(4) . . . . ? C26 C21 C22 C28 -170.9(3) . . . . ? C28 C22 C23 C24 175.9(3) . . . . ? C36 C38 C39 C46 -71.7(4) . . . . ? C36 C38 C39 C47 107.0(3) . . . . ? C37 C38 C39 C46 49.2(4) . . . . ? C37 C38 C39 C47 -132.1(3) . . . . ? C38 C39 C46 C31 178.5(3) . . . . ? C38 C39 C47 N3 -3.4(4) . . . . ? C38 C39 C47 C40 -175.7(3) . . . . ? C43 C40 C44 C31 -175.0(3) . . . . ? C43 C40 C47 N3 1.0(4) . . . . ? C43 C40 C47 C39 173.3(3) . . . . ? C44 C31 C46 C39 -1.2(5) . . . . ? C44 C40 C43 C41 78.3(4) . . . . ? C44 C40 C43 C42 -46.4(4) . . . . ? C44 C40 C47 N3 -176.5(3) . . . . ? C44 C40 C47 C39 -4.2(4) . . . . ? C46 C31 C44 C40 -0.1(5) . . . . ? C46 C39 C47 N3 175.4(2) . . . . ? C46 C39 C47 C40 3.1(4) . . . . ? C47 N3 C1 C2 153.0(3) . . . . ? C47 N3 C4 N4 173.8(3) . . . . ? C47 N3 C4 B1 -4.1(4) . . . . ? C47 C39 C46 C31 -0.3(4) . . . . ? C47 C40 C43 C41 -99.2(3) . . . . ? C47 C40 C43 C42 136.1(3) . . . . ? C47 C40 C44 C31 2.7(4) . . . . ? C48 N2 C11 N1 179.4(3) . . . . ? C48 N2 C11 B2 -9.0(5) . . . . ? C48 N2 C14 C13 148.8(3) . . . . ? C48 C49 C50 C51 106.8(4) . . . . ? C48 C49 C50 C61 -129.0(4) . . . . ? C48 C49 C57 C58 -2.5(5) . . . . ? C48 C60 C63 C62 -113.9(3) . . . . ? C48 C60 C63 C64 122.5(3) . . . . ? C49 C48 C60 C59 -0.6(5) . . . . ? C49 C48 C60 C63 -179.6(3) . . . . ? C49 C57 C58 C59 1.8(5) . . . . ? C50 C49 C57 C58 175.1(3) . . . . ? C52 N1 C11 N2 -167.7(3) . . . . ? C52 N1 C11 B2 20.2(4) . . . . ? C52 N1 C12 C13 -164.1(3) . . . . ? C52 C53 C54 C55 -121.3(3) . . . . ? C52 C53 C54 C56 115.2(3) . . . . ? C52 C53 C71 C70 0.5(4) . . . . ? C52 C65 C66 C67 -107.7(4) . . . . ? C52 C65 C66 C68 127.6(3) . . . . ? C52 C65 C69 C70 -1.2(4) . . . . ? C53 C52 C65 C66 177.9(3) . . . . ? C53 C52 C65 C69 0.7(4) . . . . ? C54 C53 C71 C70 179.0(3) . . . . ? C57 C49 C50 C51 -70.5(4) . . . . ? C57 C49 C50 C61 53.6(4) . . . . ? C57 C58 C59 C60 -0.5(5) . . . . ? C58 C59 C60 C48 -0.1(5) . . . . ? C58 C59 C60 C63 178.9(3) . . . . ? C59 C60 C63 C62 67.1(4) . . . . ? C59 C60 C63 C64 -56.5(4) . . . . ? C60 C48 C49 C50 -175.6(3) . . . . ? C60 C48 C49 C57 1.9(5) . . . . ? C65 C52 C53 C54 -178.9(3) . . . . ? C65 C52 C53 C71 -0.4(4) . . . . ? C65 C69 C70 C71 1.3(5) . . . . ? C66 C65 C69 C70 -178.4(3) . . . . ? C69 C65 C66 C67 69.4(4) . . . . ? C69 C65 C66 C68 -55.3(4) . . . . ? C69 C70 C71 C53 -0.9(5) . . . . ? C71 C53 C54 C55 60.3(4) . . . . ? C71 C53 C54 C56 -63.2(4) . . . . ? B1 N5 C10 C6 -14.2(4) . . . . ? B1 N5 C10 C17 164.0(3) . . . . ? B1 C5 C6 C9 179.2(3) . . . . ? B1 C5 C6 C10 6.2(3) . . . . ? O13 C72 C73 C75 9.4(5) . . . . ? O13 C74 C75 C73 37.8(4) . . . . ? C72 O13 C74 C75 -33.0(4) . . . . ? C72 C73 C75 C74 -27.8(5) . . . . ? C74 O13 C72 C73 14.3(5) . . . . ? O14 C76 C77 C79 -9.2(8) . . . . ? C76 O14 C80 C79 -37.1(6) . . . . ? C76 C77 C79 C80 -12.8(7) . . . . ? C77 C79 C80 O14 30.2(7) . . . . ? C80 O14 C76 C77 29.1(6) . . . . ?