#------------------------------------------------------------------------------ #$Date: 2024-06-01 01:14:32 +0300 (Sat, 01 Jun 2024) $ #$Revision: 292134 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571741.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_1571741 loop_ _publ_author_name 'Zhu, Mengjie' 'Wang, Puzhao' 'Wu, Zhengqiu' 'Zhong, Yangfa' 'Su, Laiman' 'Xin, Yuquan' 'Spokoyny, Alex' 'Zou, Chao' 'mu, xin' _publ_section_title ; A Pd-Catalyzed Route to Carborane-Fused Boron Heterocycles ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC02214A _journal_year 2024 _chemical_formula_sum 'C31 H46 B12 Cl2 N2 O4' _chemical_formula_weight 711.32 _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 mixed _audit_creation_method SHELXL-2013 _audit_update_record ; 2024-05-07 deposited with the CCDC. 2024-05-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 103.7720(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.2799(2) _cell_length_b 29.3893(6) _cell_length_c 13.7124(3) _cell_measurement_reflns_used 9321 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 140.429 _cell_measurement_theta_min 6.015 _cell_volume 4023.68(14) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.947 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0819 _diffrn_reflns_av_unetI/netI 0.0540 _diffrn_reflns_Laue_measured_fraction_full 0.947 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 37765 _diffrn_reflns_point_group_measured_fraction_full 0.947 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 65.499 _diffrn_reflns_theta_min 3.007 _exptl_absorpt_coefficient_mu 1.725 _exptl_absorpt_correction_T_max 0.7533 _exptl_absorpt_correction_T_min 0.4988 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.174 _exptl_crystal_description prismatic _exptl_crystal_F_000 1488 _exptl_crystal_size_max 0.170 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.110 _refine_diff_density_max 0.400 _refine_diff_density_min -0.446 _refine_diff_density_rms 0.053 _refine_ls_extinction_coef 0.0085(15) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 561 _refine_ls_number_reflns 6894 _refine_ls_number_restraints 93 _refine_ls_restrained_S_all 1.119 _refine_ls_R_factor_all 0.1168 _refine_ls_R_factor_gt 0.0944 _refine_ls_shift/su_max 0.025 _refine_ls_shift/su_mean 0.004 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1734P)^2^+1.8010P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2632 _refine_ls_wR_factor_ref 0.2951 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5023 _reflns_number_total 6894 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc02214a2.cif _cod_data_source_block cu_d8v23466_0m _cod_original_cell_volume 4023.67(14) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1571741 _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_min 0.758 _shelx_estimated_absorpt_t_max 0.833 _shelxl_version_number 2013-4 _shelx_res_file ; TITL cu_d8v23466_0m_a.res in P2(1)/c CELL 1.54178 10.2799 29.3893 13.7124 90 103.772 90 ZERR 4 0.0002 0.0006 0.0003 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H B Cl N O UNIT 124 184 48 8 8 16 OMIT 0 2 1 OMIT 0 3 2 OMIT 5 4 1 OMIT 5 4 3 OMIT -3.00 131.00 L.S. 6 ACTA BOND $H FMAP 2 PLAN 20 LIST 4 HTAB C12 O3 HTAB C4 O2 HTAB C12 O3 HTAB C4 O2 conf htab mpla wpdb -1 size 0.17 0.14 0.11 simu 0.004 c21 c22 c23 c24 c21' c22' c23' c24' simu 0.004 c27 c28 c29 c30 c27' c28' c29' c30' dfix 1.55 0.02 c25 c29 c25 c30 c25 c29' c25 c30' dfix 1.55 0.02 c26 c27 c26 c28 c26 c27' c26 c28' dfix 1.55 0.02 c19 c23 c19 c24 c19 c23' c19 c24' dfix 1.55 0.02 c20 c21 c20 c22 c20 c21' c20 c22' dfix 1.55 0.02 c19 c20 c25 c26 dfix 2.33 0.02 c29' c30' c21' c22' c26 c30' HTAB C4 O2 HTAB C12 O3 HTAB C4 O2 HTAB C12 O3 HTAB C4 O2 HTAB C12 O3 HTAB C4 O2 HTAB C12 O3 TEMP 20 WGHT 0.173400 1.801000 EXTI 0.008520 FVAR 0.97055 CL1 4 0.600352 0.524127 0.335175 11.00000 0.24877 0.12229 = 0.27821 -0.04908 0.07783 -0.05865 CL2 4 0.758630 0.603628 0.365707 11.00000 0.15044 0.23008 = 0.20354 -0.02005 0.03407 -0.09734 C31 1 0.617958 0.577287 0.375061 11.00000 0.12836 0.11383 = 0.17082 -0.01533 0.05430 -0.01675 AFIX 23 H31A 2 0.613687 0.577734 0.444962 11.00000 -1.20000 H31B 2 0.542366 0.594714 0.337499 11.00000 -1.20000 AFIX 0 O1 6 0.913051 0.589181 0.748778 11.00000 0.07607 0.08050 = 0.15697 -0.02355 -0.01188 0.01450 O2 6 0.746689 0.550241 0.647331 11.00000 0.09278 0.07657 = 0.12324 -0.01918 -0.01326 0.02359 O3 6 0.507981 0.639152 0.083945 11.00000 0.09663 0.13454 = 0.09398 -0.03817 0.04865 -0.02700 O4 6 0.366213 0.594960 -0.026170 11.00000 0.10613 0.13204 = 0.09057 -0.03713 0.05158 -0.02310 N1 5 0.347676 0.659632 0.573747 11.00000 0.06093 0.04913 = 0.05099 -0.00189 0.01046 0.00049 N2 5 0.234078 0.685631 0.338556 11.00000 0.05886 0.06491 = 0.04913 -0.00179 0.01407 0.00299 C1 1 0.098332 0.771686 0.530802 11.00000 0.08075 0.05578 = 0.06530 -0.00754 0.01951 0.01022 C2 1 -0.047315 0.698553 0.508191 11.00000 0.05931 0.07771 = 0.06647 -0.01034 0.02106 -0.00038 C3 1 0.348706 0.613139 0.557557 11.00000 0.06664 0.04931 = 0.06799 -0.00809 0.00905 -0.00565 AFIX 43 H3 2 0.272956 0.596157 0.528772 11.00000 -1.20000 AFIX 0 C4 1 0.471382 0.595631 0.588202 11.00000 0.07357 0.04988 = 0.07209 -0.00813 0.01218 0.00058 AFIX 43 H4 2 0.494373 0.565157 0.584971 11.00000 -1.20000 AFIX 0 C5 1 0.560865 0.631828 0.626716 11.00000 0.06252 0.05652 = 0.05264 -0.00238 0.01689 0.00014 C6 1 0.480637 0.671773 0.616753 11.00000 0.06032 0.05479 = 0.04563 -0.00101 0.01175 -0.00282 C7 1 0.536072 0.713736 0.650143 11.00000 0.06761 0.05167 = 0.06919 -0.00876 0.01062 -0.00144 AFIX 43 H7 2 0.483342 0.739777 0.643991 11.00000 -1.20000 AFIX 0 C8 1 0.670148 0.715508 0.692182 11.00000 0.07396 0.05929 = 0.09474 -0.01392 0.01274 -0.01365 AFIX 43 H8 2 0.709257 0.743428 0.713593 11.00000 -1.20000 AFIX 0 C9 1 0.750338 0.676784 0.704044 11.00000 0.06051 0.07339 = 0.08325 -0.00888 0.01208 -0.00703 AFIX 43 H9 2 0.841118 0.679482 0.734288 11.00000 -1.20000 AFIX 0 C10 1 0.698618 0.634238 0.671995 11.00000 0.06314 0.06819 = 0.06328 -0.00157 0.01771 0.00151 C11 1 0.368855 0.694447 0.344065 11.00000 0.06273 0.07723 = 0.05522 0.00017 0.01494 0.00038 AFIX 43 H11 2 0.423650 0.711753 0.394245 11.00000 -1.20000 AFIX 0 C12 1 0.409919 0.674918 0.268126 11.00000 0.06289 0.07574 = 0.06281 0.00039 0.02109 0.00201 AFIX 43 H12 2 0.495318 0.676489 0.256497 11.00000 -1.20000 AFIX 0 C13 1 0.298867 0.651587 0.209419 11.00000 0.07008 0.05635 = 0.05271 0.00224 0.02245 0.00615 C14 1 0.189386 0.658209 0.255160 11.00000 0.06894 0.05700 = 0.04729 0.00022 0.01697 0.00354 C15 1 0.065106 0.639193 0.216278 11.00000 0.06730 0.06686 = 0.07034 -0.00395 0.02806 -0.00462 AFIX 43 H15 2 -0.004767 0.643258 0.247802 11.00000 -1.20000 AFIX 0 C16 1 0.047513 0.613859 0.128863 11.00000 0.07680 0.07446 = 0.07156 -0.01367 0.01938 -0.01203 AFIX 43 H16 2 -0.035253 0.600592 0.101464 11.00000 -1.20000 AFIX 0 C17 1 0.151468 0.608031 0.081760 11.00000 0.08619 0.07040 = 0.06575 -0.01607 0.02585 -0.01272 AFIX 43 H17 2 0.135237 0.591448 0.022322 11.00000 -1.20000 AFIX 0 C18 1 0.277806 0.625632 0.118765 11.00000 0.07763 0.06694 = 0.05583 -0.00228 0.02342 -0.00052 C19 1 0.963787 0.543924 0.740650 11.00000 0.09082 0.08000 = 0.18117 -0.01776 -0.01998 0.02780 C20 1 0.848811 0.516977 0.690391 11.00000 0.10431 0.08611 = 0.15085 -0.02043 -0.01241 0.03504 PART 1 C21 1 0.797058 0.498829 0.791001 10.60000 0.14610 0.10723 = 0.18874 0.06193 0.06302 0.02410 AFIX 137 H21A 2 0.771700 0.524497 0.825641 10.60000 -1.50000 H21B 2 0.868428 0.482630 0.835290 10.60000 -1.50000 H21C 2 0.721462 0.478985 0.769586 10.60000 -1.50000 AFIX 0 C22 1 0.853980 0.480091 0.620726 10.60000 0.14264 0.09978 = 0.19259 -0.02489 0.01969 0.03241 AFIX 137 H22A 2 0.769015 0.464821 0.603858 10.60000 -1.50000 H22B 2 0.922568 0.458888 0.651464 10.60000 -1.50000 H22C 2 0.873769 0.492215 0.560865 10.60000 -1.50000 AFIX 0 C23 1 1.066074 0.528881 0.827340 10.60000 0.10820 0.11537 = 0.15758 0.00910 0.00171 0.03536 AFIX 137 H23A 2 1.120292 0.554364 0.855986 10.60000 -1.50000 H23B 2 1.121422 0.506273 0.806731 10.60000 -1.50000 H23C 2 1.023964 0.516084 0.876473 10.60000 -1.50000 AFIX 0 C24 1 1.042528 0.548706 0.645839 10.60000 0.11354 0.11480 = 0.17826 0.00892 0.07741 0.03003 AFIX 137 H24A 2 0.977466 0.553759 0.583831 10.60000 -1.50000 H24B 2 1.091003 0.521201 0.641062 10.60000 -1.50000 H24C 2 1.103766 0.573870 0.658862 10.60000 -1.50000 PART 2 AFIX 0 C21' 1 0.816531 0.470636 0.662828 10.40000 0.14924 0.09623 = 0.18588 -0.01362 0.00659 0.03141 AFIX 137 H21D 2 0.736825 0.462061 0.683178 10.40000 -1.50000 H21E 2 0.889258 0.451335 0.695455 10.40000 -1.50000 H21F 2 0.801856 0.467425 0.591363 10.40000 -1.50000 AFIX 0 C22' 1 0.933485 0.526501 0.596529 10.40000 0.14243 0.12349 = 0.18979 -0.00639 0.03641 0.03387 AFIX 137 H22D 2 0.931566 0.558385 0.581031 10.40000 -1.50000 H22E 2 0.890891 0.509726 0.537480 10.40000 -1.50000 H22F 2 1.024726 0.516649 0.619278 10.40000 -1.50000 AFIX 0 C23' 1 0.919170 0.524643 0.848824 10.40000 0.14150 0.11917 = 0.17418 0.02324 0.02968 0.02742 AFIX 137 H23D 2 0.935301 0.548262 0.898616 10.40000 -1.50000 H23E 2 0.971793 0.498385 0.874523 10.40000 -1.50000 H23F 2 0.825914 0.516693 0.832739 10.40000 -1.50000 AFIX 0 C24' 1 1.108996 0.545748 0.782258 10.40000 0.10607 0.11711 = 0.16734 -0.00055 0.03278 0.03637 AFIX 137 H24D 2 1.152182 0.556214 0.731575 10.40000 -1.50000 H24E 2 1.141377 0.515925 0.804158 10.40000 -1.50000 H24F 2 1.128474 0.566298 0.838273 10.40000 -1.50000 PART 0 AFIX 0 C25 1 0.581133 0.622571 0.010612 11.00000 0.09968 0.17282 = 0.14009 -0.04910 0.07634 -0.03631 C26 1 0.473823 0.605097 -0.072817 11.00000 0.12876 0.15069 = 0.09431 -0.03816 0.06929 -0.03064 PART 1 C27 1 0.438315 0.650439 -0.139993 10.60000 0.15672 0.16832 = 0.11101 0.03336 0.06930 0.00888 AFIX 137 H27A 2 0.383906 0.642566 -0.204904 10.60000 -1.50000 H27B 2 0.519620 0.664500 -0.147584 10.60000 -1.50000 H27C 2 0.390269 0.671260 -0.107504 10.60000 -1.50000 AFIX 0 C28 1 0.492441 0.570443 -0.148133 10.60000 0.14332 0.15306 = 0.08619 -0.01996 0.06546 -0.00009 AFIX 137 H28A 2 0.470993 0.540806 -0.127009 10.60000 -1.50000 H28B 2 0.583861 0.570836 -0.153489 10.60000 -1.50000 H28C 2 0.434425 0.577433 -0.212268 10.60000 -1.50000 AFIX 0 C29 1 0.659241 0.576007 0.061966 10.60000 0.07515 0.13320 = 0.10612 0.02787 0.04135 0.04036 AFIX 137 H29A 2 0.714570 0.583185 0.126991 10.60000 -1.50000 H29B 2 0.714066 0.564375 0.019921 10.60000 -1.50000 H29C 2 0.594352 0.553476 0.068745 10.60000 -1.50000 AFIX 0 C30 1 0.679475 0.656148 -0.005731 10.60000 0.12521 0.14833 = 0.13695 0.01214 0.07493 -0.01720 AFIX 137 H30A 2 0.633723 0.681100 -0.044416 10.60000 -1.50000 H30B 2 0.738780 0.642140 -0.041357 10.60000 -1.50000 H30C 2 0.730251 0.667167 0.057890 10.60000 -1.50000 PART 2 AFIX 0 C27' 1 0.383136 0.636091 -0.155392 10.40000 0.16998 0.17612 = 0.10766 0.03521 0.06221 0.01261 AFIX 137 H27D 2 0.308673 0.618663 -0.192484 10.40000 -1.50000 H27E 2 0.434788 0.647117 -0.200288 10.40000 -1.50000 H27F 2 0.350645 0.661391 -0.123758 10.40000 -1.50000 AFIX 0 C28' 1 0.505916 0.561384 -0.118406 10.40000 0.14254 0.15333 = 0.08534 -0.03168 0.06930 0.00599 AFIX 137 H28D 2 0.547812 0.540753 -0.066034 10.40000 -1.50000 H28E 2 0.565674 0.567368 -0.161067 10.40000 -1.50000 H28F 2 0.424810 0.548045 -0.157304 10.40000 -1.50000 AFIX 0 C29' 1 0.721966 0.641115 0.047725 10.40000 0.14013 0.16547 = 0.15523 0.00352 0.07528 -0.00738 AFIX 137 H29D 2 0.717715 0.672824 0.063488 10.40000 -1.50000 H29E 2 0.770346 0.637451 -0.003630 10.40000 -1.50000 H29F 2 0.766960 0.624804 0.106804 10.40000 -1.50000 AFIX 0 C30' 1 0.557655 0.675384 -0.062609 10.40000 0.15625 0.16788 = 0.13990 0.01366 0.06635 -0.00475 AFIX 137 H30D 2 0.464967 0.684025 -0.077261 10.40000 -1.50000 H30E 2 0.584573 0.670713 -0.124266 10.40000 -1.50000 H30F 2 0.611131 0.699072 -0.024648 10.40000 -1.50000 PART 0 AFIX 0 B1 3 0.226871 0.688557 0.544572 11.00000 0.06001 0.04932 = 0.04687 -0.00253 0.01359 -0.00073 B2 3 0.160497 0.702834 0.412041 11.00000 0.06047 0.05766 = 0.04887 -0.00387 0.01453 0.00236 B3 3 0.071502 0.665399 0.476628 11.00000 0.05996 0.06006 = 0.05287 -0.00633 0.01418 -0.00160 AFIX 153 H3A 2 0.060202 0.628950 0.458347 11.00000 -1.20000 AFIX 0 B4 3 0.088986 0.685160 0.602298 11.00000 0.07206 0.06687 = 0.05677 -0.00314 0.02554 -0.00369 AFIX 153 H4A 2 0.088533 0.661753 0.664813 11.00000 -1.20000 AFIX 0 B5 3 0.188234 0.734557 0.617265 11.00000 0.07395 0.05579 = 0.05280 -0.00668 0.01743 0.00370 AFIX 153 H5 2 0.254625 0.744039 0.689821 11.00000 -1.20000 AFIX 0 B6 3 0.231716 0.745921 0.501231 11.00000 0.07027 0.05025 = 0.05625 -0.00181 0.01538 0.00349 AFIX 153 H6 2 0.326538 0.762857 0.499426 11.00000 -1.20000 AFIX 0 B7 3 0.082001 0.757191 0.407479 11.00000 0.07456 0.06502 = 0.05858 0.00337 0.01346 0.01547 AFIX 153 H7A 2 0.079965 0.781113 0.345437 11.00000 -1.20000 AFIX 0 B8 3 -0.016653 0.707835 0.392808 11.00000 0.06030 0.07722 = 0.06042 -0.00671 0.01187 0.01043 AFIX 153 H8A 2 -0.085189 0.698825 0.320810 11.00000 -1.20000 AFIX 0 B9 3 0.012852 0.739261 0.594981 11.00000 0.07739 0.07474 = 0.06348 -0.01316 0.02498 0.00486 B10 3 -0.051838 0.753246 0.466497 11.00000 0.07038 0.07255 = 0.07268 -0.00575 0.01745 0.01629 AFIX 153 H10 2 -0.142184 0.774346 0.442460 11.00000 -1.20000 AFIX 0 B11 3 0.787411 0.590934 0.689350 11.00000 0.06377 0.07033 = 0.06532 -0.00006 0.01587 0.00475 B12 3 0.386539 0.619825 0.058101 11.00000 0.08035 0.07207 = 0.06281 -0.01093 0.02906 -0.00303 H9A 2 -0.043252 0.749208 0.642871 11.00000 0.06117 H1 2 0.105598 0.801112 0.553283 11.00000 0.07166 H2 2 -0.135077 0.682425 0.498860 11.00000 0.07402 HKLF 4 REM cu_d8v23466_0m_a.res in P2(1)/c REM R1 = 0.0944 for 5023 Fo > 4sig(Fo) and 0.1168 for all 6894 data REM 561 parameters refined using 93 restraints END WGHT 0.1708 1.8234 REM Instructions for potential hydrogen bonds HTAB C4 O2 HTAB C12 O3 REM Highest difference peak 0.400, deepest hole -0.446, 1-sigma level 0.053 Q1 1 0.6010 0.5497 0.0112 11.00000 0.05 0.40 Q2 1 0.5235 0.5531 0.2907 11.00000 0.05 0.40 Q3 1 0.7560 0.4815 0.7116 11.00000 0.05 0.36 Q4 1 0.6206 0.5173 0.3265 11.00000 0.05 0.34 Q5 1 0.8703 0.5193 0.8630 11.00000 0.05 0.29 Q6 1 0.5331 0.5792 -0.0228 11.00000 0.05 0.28 Q7 1 0.7692 0.5760 0.3138 11.00000 0.05 0.25 Q8 1 0.8346 0.4807 0.6612 11.00000 0.05 0.23 Q9 1 0.5876 0.5312 0.4070 11.00000 0.05 0.23 Q10 1 0.5731 0.7023 0.3450 11.00000 0.05 0.23 Q11 1 0.5705 0.6797 0.2543 11.00000 0.05 0.23 Q12 1 0.6041 0.5830 0.3052 11.00000 0.05 0.22 Q13 1 0.7476 0.5537 0.6997 11.00000 0.05 0.21 Q14 1 0.5985 0.6190 0.0361 11.00000 0.05 0.20 Q15 1 1.0726 0.5410 0.8107 11.00000 0.05 0.20 Q16 1 0.4850 0.6584 0.1965 11.00000 0.05 0.19 Q17 1 0.3539 0.5524 -0.1970 11.00000 0.05 0.19 Q18 1 0.4470 0.5814 0.0330 11.00000 0.05 0.19 Q19 1 0.5746 0.6119 0.0178 11.00000 0.05 0.19 Q20 1 0.7388 0.6134 0.3582 11.00000 0.05 0.18 ; _shelx_res_checksum 86336 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 Cl1 Cl 0.6004(3) 0.52413(8) 0.3352(3) 0.2139(13) Uani 1 1 d . . . . . Cl2 Cl 0.7586(2) 0.60363(10) 0.3657(2) 0.1960(12) Uani 1 1 d . . . . . C31 C 0.6180(7) 0.5773(2) 0.3751(6) 0.135(2) Uani 1 1 d . . . . . H31A H 0.6137 0.5777 0.4450 0.161 Uiso 1 1 calc R U . . . H31B H 0.5424 0.5947 0.3375 0.161 Uiso 1 1 calc R U . . . O1 O 0.9131(3) 0.58918(11) 0.7488(3) 0.1112(12) Uani 1 1 d . . . . . O2 O 0.7467(3) 0.55024(11) 0.6473(3) 0.1041(11) Uani 1 1 d . . . . . O3 O 0.5080(3) 0.63915(13) 0.0839(2) 0.1040(11) Uani 1 1 d . . . . . O4 O 0.3662(3) 0.59496(13) -0.0262(2) 0.1048(11) Uani 1 1 d . . . . . N1 N 0.3477(3) 0.65963(9) 0.57375(18) 0.0542(6) Uani 1 1 d . . . . . N2 N 0.2341(3) 0.68563(10) 0.33856(18) 0.0574(7) Uani 1 1 d . . . . . C1 C 0.0983(4) 0.77169(13) 0.5308(3) 0.0669(9) Uani 1 1 d . . . . . C2 C -0.0473(4) 0.69855(14) 0.5082(3) 0.0668(9) Uani 1 1 d . . . . . C3 C 0.3487(3) 0.61314(11) 0.5576(3) 0.0625(8) Uani 1 1 d . . . . . H3 H 0.2730 0.5962 0.5288 0.075 Uiso 1 1 calc R U . . . C4 C 0.4714(4) 0.59563(12) 0.5882(3) 0.0661(9) Uani 1 1 d . . . . . H4 H 0.4944 0.5652 0.5850 0.079 Uiso 1 1 calc R U . . . C5 C 0.5609(3) 0.63183(11) 0.6267(2) 0.0567(8) Uani 1 1 d . . . . . C6 C 0.4806(3) 0.67177(11) 0.6168(2) 0.0537(7) Uani 1 1 d . . . . . C7 C 0.5361(4) 0.71374(12) 0.6501(3) 0.0638(8) Uani 1 1 d . . . . . H7 H 0.4833 0.7398 0.6440 0.077 Uiso 1 1 calc R U . . . C8 C 0.6701(4) 0.71551(14) 0.6922(3) 0.0772(10) Uani 1 1 d . . . . . H8 H 0.7093 0.7434 0.7136 0.093 Uiso 1 1 calc R U . . . C9 C 0.7503(4) 0.67678(14) 0.7040(3) 0.0732(10) Uani 1 1 d . . . . . H9 H 0.8411 0.6795 0.7343 0.088 Uiso 1 1 calc R U . . . C10 C 0.6986(3) 0.63424(13) 0.6720(3) 0.0644(9) Uani 1 1 d . . . . . C11 C 0.3689(3) 0.69445(13) 0.3441(2) 0.0649(9) Uani 1 1 d . . . . . H11 H 0.4237 0.7118 0.3942 0.078 Uiso 1 1 calc R U . . . C12 C 0.4099(4) 0.67492(13) 0.2681(3) 0.0661(9) Uani 1 1 d . . . . . H12 H 0.4953 0.6765 0.2565 0.079 Uiso 1 1 calc R U . . . C13 C 0.2989(3) 0.65159(11) 0.2094(2) 0.0584(8) Uani 1 1 d . . . . . C14 C 0.1894(3) 0.65821(11) 0.2552(2) 0.0572(8) Uani 1 1 d . . . . . C15 C 0.0651(4) 0.63919(13) 0.2163(3) 0.0662(9) Uani 1 1 d . . . . . H15 H -0.0048 0.6433 0.2478 0.079 Uiso 1 1 calc R U . . . C16 C 0.0475(4) 0.61386(14) 0.1289(3) 0.0740(10) Uani 1 1 d . . . . . H16 H -0.0353 0.6006 0.1015 0.089 Uiso 1 1 calc R U . . . C17 C 0.1515(4) 0.60803(13) 0.0818(3) 0.0728(10) Uani 1 1 d . . . . . H17 H 0.1352 0.5914 0.0223 0.087 Uiso 1 1 calc R U . . . C18 C 0.2778(4) 0.62563(13) 0.1188(2) 0.0655(9) Uani 1 1 d . . . . . C19 C 0.9638(5) 0.54392(18) 0.7407(5) 0.126(2) Uani 1 1 d D . . . . C20 C 0.8488(6) 0.51698(18) 0.6904(5) 0.121(2) Uani 1 1 d D . . . . C21 C 0.7971(13) 0.4988(4) 0.7910(10) 0.143(3) Uani 0.6 1 d D U P A 1 H21A H 0.7717 0.5245 0.8256 0.215 Uiso 0.6 1 calc R U P A 1 H21B H 0.8684 0.4826 0.8353 0.215 Uiso 0.6 1 calc R U P A 1 H21C H 0.7215 0.4790 0.7696 0.215 Uiso 0.6 1 calc R U P A 1 C22 C 0.8540(18) 0.4801(5) 0.6207(12) 0.148(4) Uani 0.6 1 d D U P A 1 H22A H 0.7690 0.4648 0.6039 0.223 Uiso 0.6 1 calc R U P A 1 H22B H 0.9226 0.4589 0.6515 0.223 Uiso 0.6 1 calc R U P A 1 H22C H 0.8738 0.4922 0.5609 0.223 Uiso 0.6 1 calc R U P A 1 C23 C 1.0661(11) 0.5289(4) 0.8273(9) 0.132(3) Uani 0.6 1 d D U P B 1 H23A H 1.1203 0.5544 0.8560 0.198 Uiso 0.6 1 calc R U P B 1 H23B H 1.1214 0.5063 0.8067 0.198 Uiso 0.6 1 calc R U P B 1 H23C H 1.0240 0.5161 0.8765 0.198 Uiso 0.6 1 calc R U P B 1 C24 C 1.0425(11) 0.5487(4) 0.6458(9) 0.128(3) Uani 0.6 1 d D U P B 1 H24A H 0.9775 0.5538 0.5838 0.193 Uiso 0.6 1 calc R U P B 1 H24B H 1.0910 0.5212 0.6411 0.193 Uiso 0.6 1 calc R U P B 1 H24C H 1.1038 0.5739 0.6589 0.193 Uiso 0.6 1 calc R U P B 1 C21' C 0.817(3) 0.4706(6) 0.6628(18) 0.149(6) Uani 0.4 1 d D U P A 2 H21D H 0.7368 0.4621 0.6832 0.224 Uiso 0.4 1 calc R U P A 2 H21E H 0.8893 0.4513 0.6955 0.224 Uiso 0.4 1 calc R U P A 2 H21F H 0.8019 0.4674 0.5914 0.224 Uiso 0.4 1 calc R U P A 2 C22' C 0.9335(19) 0.5265(6) 0.5965(14) 0.152(4) Uani 0.4 1 d D U P A 2 H22D H 0.9316 0.5584 0.5810 0.229 Uiso 0.4 1 calc R U P A 2 H22E H 0.8909 0.5097 0.5375 0.229 Uiso 0.4 1 calc R U P A 2 H22F H 1.0247 0.5166 0.6193 0.229 Uiso 0.4 1 calc R U P A 2 C23' C 0.919(2) 0.5246(7) 0.8488(13) 0.146(4) Uani 0.4 1 d D U P B 2 H23D H 0.9353 0.5483 0.8986 0.219 Uiso 0.4 1 calc R U P B 2 H23E H 0.9718 0.4984 0.8745 0.219 Uiso 0.4 1 calc R U P B 2 H23F H 0.8259 0.5167 0.8327 0.219 Uiso 0.4 1 calc R U P B 2 C24' C 1.1090(13) 0.5457(7) 0.7823(16) 0.130(4) Uani 0.4 1 d D U P B 2 H24D H 1.1522 0.5562 0.7316 0.195 Uiso 0.4 1 calc R U P B 2 H24E H 1.1414 0.5159 0.8042 0.195 Uiso 0.4 1 calc R U P B 2 H24F H 1.1285 0.5663 0.8383 0.195 Uiso 0.4 1 calc R U P B 2 C25 C 0.5811(6) 0.6226(2) 0.0106(5) 0.129(2) Uani 1 1 d D . . . . C26 C 0.4738(6) 0.6051(2) -0.0728(4) 0.117(2) Uani 1 1 d D . . . . C27 C 0.4383(15) 0.6504(5) -0.1400(13) 0.139(4) Uani 0.6 1 d D U P C 1 H27A H 0.3839 0.6426 -0.2049 0.209 Uiso 0.6 1 calc R U P C 1 H27B H 0.5196 0.6645 -0.1476 0.209 Uiso 0.6 1 calc R U P C 1 H27C H 0.3903 0.6713 -0.1075 0.209 Uiso 0.6 1 calc R U P C 1 C28 C 0.492(4) 0.5704(7) -0.1481(14) 0.121(6) Uani 0.6 1 d D U P C 1 H28A H 0.4710 0.5408 -0.1270 0.182 Uiso 0.6 1 calc R U P C 1 H28B H 0.5839 0.5708 -0.1535 0.182 Uiso 0.6 1 calc R U P C 1 H28C H 0.4344 0.5774 -0.2123 0.182 Uiso 0.6 1 calc R U P C 1 C29 C 0.6592(8) 0.5760(3) 0.0620(6) 0.101(3) Uani 0.6 1 d D . P D 1 H29A H 0.7146 0.5832 0.1270 0.152 Uiso 0.6 1 calc R U P D 1 H29B H 0.7141 0.5644 0.0199 0.152 Uiso 0.6 1 calc R U P D 1 H29C H 0.5944 0.5535 0.0687 0.152 Uiso 0.6 1 calc R U P D 1 C30 C 0.6795(13) 0.6561(5) -0.0057(10) 0.129(3) Uani 0.6 1 d D U P D 1 H30A H 0.6337 0.6811 -0.0444 0.194 Uiso 0.6 1 calc R U P D 1 H30B H 0.7388 0.6421 -0.0414 0.194 Uiso 0.6 1 calc R U P D 1 H30C H 0.7303 0.6672 0.0579 0.194 Uiso 0.6 1 calc R U P D 1 C27' C 0.383(2) 0.6361(9) -0.155(2) 0.146(5) Uani 0.4 1 d D U P C 2 H27D H 0.3087 0.6187 -0.1925 0.220 Uiso 0.4 1 calc R U P C 2 H27E H 0.4348 0.6471 -0.2003 0.220 Uiso 0.4 1 calc R U P C 2 H27F H 0.3506 0.6614 -0.1238 0.220 Uiso 0.4 1 calc R U P C 2 C28' C 0.506(7) 0.5614(10) -0.118(2) 0.120(6) Uani 0.4 1 d D U P C 2 H28D H 0.5478 0.5408 -0.0660 0.180 Uiso 0.4 1 calc R U P C 2 H28E H 0.5657 0.5674 -0.1611 0.180 Uiso 0.4 1 calc R U P C 2 H28F H 0.4248 0.5480 -0.1573 0.180 Uiso 0.4 1 calc R U P C 2 C29' C 0.7220(15) 0.6411(8) 0.0477(15) 0.147(5) Uani 0.4 1 d D U P D 2 H29D H 0.7177 0.6728 0.0635 0.220 Uiso 0.4 1 calc R U P D 2 H29E H 0.7703 0.6375 -0.0036 0.220 Uiso 0.4 1 calc R U P D 2 H29F H 0.7670 0.6248 0.1068 0.220 Uiso 0.4 1 calc R U P D 2 C30' C 0.5577(19) 0.6754(5) -0.0626(14) 0.149(4) Uani 0.4 1 d D U P D 2 H30D H 0.4650 0.6840 -0.0773 0.224 Uiso 0.4 1 calc R U P D 2 H30E H 0.5846 0.6707 -0.1243 0.224 Uiso 0.4 1 calc R U P D 2 H30F H 0.6111 0.6991 -0.0246 0.224 Uiso 0.4 1 calc R U P D 2 B1 B 0.2269(4) 0.68856(12) 0.5446(2) 0.0519(8) Uani 1 1 d . . . . . B2 B 0.1605(4) 0.70283(13) 0.4120(3) 0.0554(8) Uani 1 1 d . . . . . B3 B 0.0715(4) 0.66540(14) 0.4766(3) 0.0575(9) Uani 1 1 d . . . . . H3A H 0.0602 0.6289 0.4583 0.069 Uiso 1 1 calc R U . . . B4 B 0.0890(4) 0.68516(15) 0.6023(3) 0.0635(10) Uani 1 1 d . . . . . H4A H 0.0885 0.6618 0.6648 0.076 Uiso 1 1 calc R U . . . B5 B 0.1882(4) 0.73456(13) 0.6173(3) 0.0605(9) Uani 1 1 d . . . . . H5 H 0.2546 0.7440 0.6898 0.073 Uiso 1 1 calc R U . . . B6 B 0.2317(4) 0.74592(13) 0.5012(3) 0.0589(9) Uani 1 1 d . . . . . H6 H 0.3265 0.7629 0.4994 0.071 Uiso 1 1 calc R U . . . B7 B 0.0820(4) 0.75719(15) 0.4075(3) 0.0665(10) Uani 1 1 d . . . . . H7A H 0.0800 0.7811 0.3454 0.080 Uiso 1 1 calc R U . . . B8 B -0.0167(4) 0.70783(16) 0.3928(3) 0.0664(10) Uani 1 1 d . . . . . H8A H -0.0852 0.6988 0.3208 0.080 Uiso 1 1 calc R U . . . B9 B 0.0129(5) 0.73926(16) 0.5950(3) 0.0705(11) Uani 1 1 d . . . . . B10 B -0.0518(4) 0.75325(16) 0.4665(3) 0.0718(11) Uani 1 1 d . . . . . H10 H -0.1422 0.7743 0.4425 0.086 Uiso 1 1 calc R U . . . B11 B 0.7874(4) 0.59093(16) 0.6893(3) 0.0664(10) Uani 1 1 d . . . . . B12 B 0.3865(5) 0.61982(16) 0.0581(3) 0.0697(11) Uani 1 1 d . . . . . H9A H -0.043(3) 0.7492(12) 0.643(3) 0.061(9) Uiso 1 1 d . . . . . H1 H 0.106(4) 0.8011(15) 0.553(3) 0.072(11) Uiso 1 1 d . . . . . H2 H -0.135(4) 0.6824(13) 0.499(3) 0.074(11) Uiso 1 1 d . . . . . 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 Cl1 0.249(3) 0.1223(17) 0.278(3) -0.0491(18) 0.078(3) -0.0587(18) Cl2 0.1504(17) 0.230(3) 0.204(2) -0.0201(19) 0.0341(15) -0.0973(18) C31 0.128(5) 0.114(5) 0.171(6) -0.015(4) 0.054(4) -0.017(4) O1 0.0761(19) 0.081(2) 0.157(3) -0.024(2) -0.0119(19) 0.0145(15) O2 0.093(2) 0.077(2) 0.123(2) -0.0192(17) -0.0133(18) 0.0236(16) O3 0.097(2) 0.135(3) 0.094(2) -0.0382(19) 0.0486(17) -0.027(2) O4 0.106(2) 0.132(3) 0.091(2) -0.0371(19) 0.0516(18) -0.023(2) N1 0.0609(15) 0.0491(14) 0.0510(13) -0.0019(10) 0.0105(11) 0.0005(11) N2 0.0589(15) 0.0649(17) 0.0491(13) -0.0018(11) 0.0141(11) 0.0030(12) C1 0.081(2) 0.056(2) 0.065(2) -0.0075(16) 0.0195(16) 0.0102(17) C2 0.0593(19) 0.078(2) 0.066(2) -0.0103(16) 0.0211(15) -0.0004(17) C3 0.067(2) 0.0493(18) 0.0680(19) -0.0081(14) 0.0091(15) -0.0056(15) C4 0.074(2) 0.0499(18) 0.072(2) -0.0081(15) 0.0122(16) 0.0006(16) C5 0.0625(18) 0.0565(18) 0.0526(16) -0.0024(13) 0.0169(13) 0.0001(14) C6 0.0603(17) 0.0548(18) 0.0456(14) -0.0010(12) 0.0117(12) -0.0028(13) C7 0.068(2) 0.0517(18) 0.0692(19) -0.0088(15) 0.0106(15) -0.0014(15) C8 0.074(2) 0.059(2) 0.095(3) -0.0139(18) 0.0127(19) -0.0136(18) C9 0.061(2) 0.073(2) 0.083(2) -0.0089(18) 0.0121(17) -0.0070(17) C10 0.0631(19) 0.068(2) 0.0633(19) -0.0016(15) 0.0177(15) 0.0015(16) C11 0.0627(19) 0.077(2) 0.0552(18) 0.0002(15) 0.0149(14) 0.0004(16) C12 0.0629(19) 0.076(2) 0.0628(19) 0.0004(16) 0.0211(15) 0.0020(16) C13 0.0701(19) 0.0563(18) 0.0527(16) 0.0022(13) 0.0224(14) 0.0061(15) C14 0.0689(19) 0.0570(18) 0.0473(15) 0.0002(12) 0.0170(13) 0.0035(15) C15 0.067(2) 0.067(2) 0.070(2) -0.0040(16) 0.0281(16) -0.0046(16) C16 0.077(2) 0.074(2) 0.072(2) -0.0137(18) 0.0194(17) -0.0120(19) C17 0.086(2) 0.070(2) 0.066(2) -0.0161(17) 0.0259(18) -0.0127(19) C18 0.078(2) 0.067(2) 0.0558(18) -0.0023(15) 0.0234(16) -0.0005(17) C19 0.091(3) 0.080(3) 0.181(6) -0.018(3) -0.020(4) 0.028(3) C20 0.104(4) 0.086(3) 0.151(5) -0.020(3) -0.012(3) 0.035(3) C21 0.146(7) 0.107(7) 0.189(8) 0.062(6) 0.063(6) 0.024(6) C22 0.143(9) 0.100(6) 0.193(10) -0.025(7) 0.020(7) 0.032(6) C23 0.108(6) 0.115(6) 0.158(7) 0.009(5) 0.002(5) 0.035(5) C24 0.114(5) 0.115(6) 0.178(7) 0.009(5) 0.077(5) 0.030(5) C21' 0.149(11) 0.096(8) 0.186(13) -0.014(9) 0.007(9) 0.031(8) C22' 0.142(7) 0.123(7) 0.190(9) -0.006(7) 0.036(7) 0.034(6) C23' 0.142(7) 0.119(7) 0.174(8) 0.023(6) 0.030(6) 0.027(6) C24' 0.106(6) 0.117(7) 0.167(8) -0.001(6) 0.033(6) 0.036(6) C25 0.100(4) 0.173(6) 0.140(5) -0.049(4) 0.076(4) -0.036(4) C26 0.129(4) 0.151(5) 0.094(3) -0.038(3) 0.069(3) -0.031(4) C27 0.157(9) 0.168(9) 0.111(7) 0.033(7) 0.069(7) 0.009(7) C28 0.143(11) 0.153(10) 0.086(12) -0.020(8) 0.065(14) 0.000(8) C29 0.075(4) 0.133(7) 0.106(5) 0.028(5) 0.041(4) 0.040(5) C30 0.125(7) 0.148(8) 0.137(8) 0.012(6) 0.075(6) -0.017(6) C27' 0.170(12) 0.176(11) 0.108(8) 0.035(9) 0.062(9) 0.013(9) C28' 0.143(12) 0.153(11) 0.085(14) -0.032(11) 0.069(15) 0.006(10) C29' 0.140(9) 0.165(11) 0.155(11) 0.004(9) 0.075(9) -0.007(8) C30' 0.156(8) 0.168(9) 0.140(8) 0.014(7) 0.066(7) -0.005(7) B1 0.0600(19) 0.0493(19) 0.0469(16) -0.0025(13) 0.0136(14) -0.0007(15) B2 0.060(2) 0.058(2) 0.0489(17) -0.0039(14) 0.0145(14) 0.0024(16) B3 0.060(2) 0.060(2) 0.0529(18) -0.0063(15) 0.0142(15) -0.0016(16) B4 0.072(2) 0.067(2) 0.057(2) -0.0031(16) 0.0255(17) -0.0037(19) B5 0.074(2) 0.056(2) 0.0528(19) -0.0067(15) 0.0174(16) 0.0037(17) B6 0.070(2) 0.050(2) 0.0563(19) -0.0018(15) 0.0154(16) 0.0035(16) B7 0.075(2) 0.065(2) 0.059(2) 0.0034(17) 0.0135(17) 0.0155(19) B8 0.060(2) 0.077(3) 0.060(2) -0.0067(18) 0.0119(16) 0.0104(19) B9 0.077(3) 0.075(3) 0.063(2) -0.0132(19) 0.0250(19) 0.005(2) B10 0.070(2) 0.073(3) 0.073(2) -0.0058(19) 0.0175(19) 0.016(2) B11 0.064(2) 0.070(3) 0.065(2) -0.0001(18) 0.0159(17) 0.0048(19) B12 0.080(3) 0.072(3) 0.063(2) -0.0109(19) 0.0291(19) -0.003(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Cl1 C31 Cl2 116.2(4) . . ? Cl1 C31 H31A 108.2 . . ? Cl2 C31 H31A 108.2 . . ? Cl1 C31 H31B 108.2 . . ? Cl2 C31 H31B 108.2 . . ? H31A C31 H31B 107.4 . . ? B11 O1 C19 107.4(4) . . ? B11 O2 C20 107.6(3) . . ? B12 O3 C25 105.9(3) . . ? B12 O4 C26 107.0(4) . . ? C3 N1 C6 106.0(3) . . ? C3 N1 B1 124.2(3) . . ? C6 N1 B1 129.8(3) . . ? C14 N2 C11 106.4(3) . . ? C14 N2 B2 129.5(3) . . ? C11 N2 B2 124.1(3) . . ? B10 C1 B9 64.0(3) . . ? B10 C1 B6 115.2(3) . . ? B9 C1 B6 115.1(3) . . ? B10 C1 B5 115.9(3) . . ? B9 C1 B5 62.5(2) . . ? B6 C1 B5 63.1(2) . . ? B10 C1 B7 62.5(2) . . ? B9 C1 B7 115.8(3) . . ? B6 C1 B7 63.1(2) . . ? B5 C1 B7 115.8(3) . . ? B10 C1 H1 118(2) . . ? B9 C1 H1 112(2) . . ? B6 C1 H1 120(2) . . ? B5 C1 H1 112(2) . . ? B7 C1 H1 123(2) . . ? B9 C2 B3 114.8(3) . . ? B9 C2 B10 63.0(3) . . ? B3 C2 B10 114.8(3) . . ? B9 C2 B8 114.9(3) . . ? B3 C2 B8 63.4(2) . . ? B10 C2 B8 62.2(2) . . ? B9 C2 B4 62.4(2) . . ? B3 C2 B4 63.3(2) . . ? B10 C2 B4 115.0(3) . . ? B8 C2 B4 115.9(3) . . ? B9 C2 H2 126(2) . . ? B3 C2 H2 112(2) . . ? B10 C2 H2 117(2) . . ? B8 C2 H2 108(2) . . ? B4 C2 H2 123(2) . . ? C4 C3 N1 111.9(3) . . ? C4 C3 H3 124.1 . . ? N1 C3 H3 124.1 . . ? C3 C4 C5 107.9(3) . . ? C3 C4 H4 126.0 . . ? C5 C4 H4 126.0 . . ? C10 C5 C6 120.1(3) . . ? C10 C5 C4 134.1(3) . . ? C6 C5 C4 105.8(3) . . ? C7 C6 N1 130.4(3) . . ? C7 C6 C5 121.2(3) . . ? N1 C6 C5 108.4(3) . . ? C8 C7 C6 117.9(3) . . ? C8 C7 H7 121.1 . . ? C6 C7 H7 121.1 . . ? C7 C8 C9 122.0(3) . . ? C7 C8 H8 119.0 . . ? C9 C8 H8 119.0 . . ? C10 C9 C8 121.9(3) . . ? C10 C9 H9 119.1 . . ? C8 C9 H9 119.1 . . ? C9 C10 C5 117.0(3) . . ? C9 C10 B11 121.6(3) . . ? C5 C10 B11 121.4(3) . . ? C12 C11 N2 111.8(3) . . ? C12 C11 H11 124.1 . . ? N2 C11 H11 124.1 . . ? C11 C12 C13 106.8(3) . . ? C11 C12 H12 126.6 . . ? C13 C12 H12 126.6 . . ? C12 C13 C14 107.4(3) . . ? C12 C13 C18 133.7(3) . . ? C14 C13 C18 118.9(3) . . ? C15 C14 N2 130.5(3) . . ? C15 C14 C13 122.0(3) . . ? N2 C14 C13 107.5(3) . . ? C14 C15 C16 118.0(3) . . ? C14 C15 H15 121.0 . . ? C16 C15 H15 121.0 . . ? C17 C16 C15 120.9(4) . . ? C17 C16 H16 119.5 . . ? C15 C16 H16 119.5 . . ? C18 C17 C16 123.1(3) . . ? C18 C17 H17 118.4 . . ? C16 C17 H17 118.4 . . ? C17 C18 C13 117.0(3) . . ? C17 C18 B12 119.8(3) . . ? C13 C18 B12 123.0(3) . . ? O1 C19 C20 105.7(4) . . ? O1 C19 C23 114.9(7) . . ? C20 C19 C23 124.7(7) . . ? O1 C19 C24' 106.8(8) . . ? C20 C19 C24' 147.4(9) . . ? O1 C19 C24 103.3(6) . . ? C20 C19 C24 99.5(6) . . ? C23 C19 C24 105.5(8) . . ? O1 C19 C23' 93.5(7) . . ? C20 C19 C23' 83.0(8) . . ? C24' C19 C23' 97.5(11) . . ? O1 C19 C22' 109.8(6) . . ? C20 C19 C22' 58.1(6) . . ? C24' C19 C22' 107.4(10) . . ? C23' C19 C22' 138.4(9) . . ? C21' C20 O2 115.7(12) . . ? C22 C20 O2 111.7(8) . . ? C21' C20 C19 139.0(12) . . ? C22 C20 C19 124.4(9) . . ? O2 C20 C19 104.7(4) . . ? C22 C20 C21 111.8(9) . . ? O2 C20 C21 102.0(6) . . ? C19 C20 C21 99.5(7) . . ? C21' C20 C22' 94.8(10) . . ? O2 C20 C22' 91.8(7) . . ? C19 C20 C22' 76.7(9) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C22 H22A 109.5 . . ? C20 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C20 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C19 C23 H23A 109.5 . . ? C19 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C19 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C19 C24 H24A 109.5 . . ? C19 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C19 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C20 C21' H21D 109.5 . . ? C20 C21' H21E 109.5 . . ? H21D C21' H21E 109.5 . . ? C20 C21' H21F 109.5 . . ? H21D C21' H21F 109.5 . . ? H21E C21' H21F 109.5 . . ? C20 C22' C19 45.2(5) . . ? C20 C22' H22D 109.5 . . ? C19 C22' H22D 87.6 . . ? C20 C22' H22E 109.5 . . ? C19 C22' H22E 154.2 . . ? H22D C22' H22E 109.5 . . ? C20 C22' H22F 109.5 . . ? C19 C22' H22F 81.1 . . ? H22D C22' H22F 109.5 . . ? H22E C22' H22F 109.5 . . ? C19 C23' H23D 109.5 . . ? C19 C23' H23E 109.5 . . ? H23D C23' H23E 109.5 . . ? C19 C23' H23F 109.5 . . ? H23D C23' H23F 109.5 . . ? H23E C23' H23F 109.5 . . ? C19 C24' H24D 109.5 . . ? C19 C24' H24E 109.5 . . ? H24D C24' H24E 109.5 . . ? C19 C24' H24F 109.5 . . ? H24D C24' H24F 109.5 . . ? H24E C24' H24F 109.5 . . ? C30 C25 O3 111.3(7) . . ? C30 C25 C26 122.0(8) . . ? O3 C25 C26 103.6(4) . . ? O3 C25 C29' 104.7(9) . . ? C26 C25 C29' 149.4(9) . . ? C30 C25 C29 109.8(8) . . ? O3 C25 C29 104.9(5) . . ? C26 C25 C29 103.8(6) . . ? O3 C25 C30' 94.1(7) . . ? C26 C25 C30' 83.9(7) . . ? C29' C25 C30' 82.5(8) . . ? O4 C26 C25 103.9(4) . . ? O4 C26 C28 113.9(16) . . ? C25 C26 C28 125.2(16) . . ? O4 C26 C28' 106(2) . . ? C25 C26 C28' 115(2) . . ? O4 C26 C27' 93.1(11) . . ? C25 C26 C27' 124.1(12) . . ? C28' C26 C27' 110(2) . . ? O4 C26 C27 109.4(7) . . ? C25 C26 C27 100.4(8) . . ? C28 C26 C27 102.5(11) . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C25 C29 H29A 109.5 . . ? C25 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C25 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C25 C30 H30A 109.5 . . ? C25 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C25 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C26 C27' H27D 109.5 . . ? C26 C27' H27E 109.5 . . ? H27D C27' H27E 109.5 . . ? C26 C27' H27F 109.5 . . ? H27D C27' H27F 109.5 . . ? H27E C27' H27F 109.5 . . ? C26 C28' H28D 109.5 . . ? C26 C28' H28E 109.5 . . ? H28D C28' H28E 109.5 . . ? C26 C28' H28F 109.5 . . ? H28D C28' H28F 109.5 . . ? H28E C28' H28F 109.5 . . ? C25 C29' H29D 109.5 . . ? C25 C29' H29E 109.5 . . ? H29D C29' H29E 109.5 . . ? C25 C29' H29F 109.5 . . ? H29D C29' H29F 109.5 . . ? H29E C29' H29F 109.5 . . ? C25 C30' H30D 109.5 . . ? C25 C30' H30E 109.5 . . ? H30D C30' H30E 109.5 . . ? C25 C30' H30F 109.5 . . ? H30D C30' H30F 109.5 . . ? H30E C30' H30F 109.5 . . ? N1 B1 B5 124.7(3) . . ? N1 B1 B3 120.8(3) . . ? B5 B1 B3 106.9(3) . . ? N1 B1 B4 123.5(3) . . ? B5 B1 B4 59.1(2) . . ? B3 B1 B4 60.2(2) . . ? N1 B1 B6 122.8(3) . . ? B5 B1 B6 59.9(2) . . ? B3 B1 B6 106.2(3) . . ? B4 B1 B6 106.7(3) . . ? N1 B1 B2 119.4(3) . . ? B5 B1 B2 107.6(2) . . ? B3 B1 B2 59.5(2) . . ? B4 B1 B2 107.8(3) . . ? B6 B1 B2 59.2(2) . . ? N2 B2 B8 126.5(3) . . ? N2 B2 B7 125.5(3) . . ? B8 B2 B7 58.9(2) . . ? N2 B2 B6 120.8(3) . . ? B8 B2 B6 106.2(3) . . ? B7 B2 B6 59.9(2) . . ? N2 B2 B3 121.9(3) . . ? B8 B2 B3 60.0(2) . . ? B7 B2 B3 106.7(3) . . ? B6 B2 B3 105.7(2) . . ? N2 B2 B1 117.8(3) . . ? B8 B2 B1 107.0(2) . . ? B7 B2 B1 107.4(2) . . ? B6 B2 B1 59.29(19) . . ? B3 B2 B1 58.86(19) . . ? C2 B3 B1 104.9(3) . . ? C2 B3 B4 58.7(2) . . ? B1 B3 B4 60.0(2) . . ? C2 B3 B8 58.6(2) . . ? B1 B3 B8 108.9(3) . . ? B4 B3 B8 108.2(3) . . ? C2 B3 B2 104.9(3) . . ? B1 B3 B2 61.6(2) . . ? B4 B3 B2 109.3(3) . . ? B8 B3 B2 59.7(2) . . ? C2 B3 H3A 125.0 . . ? B1 B3 H3A 121.6 . . ? B4 B3 H3A 121.2 . . ? B8 B3 H3A 121.5 . . ? B2 B3 H3A 121.6 . . ? C2 B4 B5 104.3(3) . . ? C2 B4 B9 58.5(2) . . ? B5 B4 B9 60.0(2) . . ? C2 B4 B1 104.3(3) . . ? B5 B4 B1 60.3(2) . . ? B9 B4 B1 108.2(3) . . ? C2 B4 B3 58.0(2) . . ? B5 B4 B3 107.7(3) . . ? B9 B4 B3 107.3(3) . . ? B1 B4 B3 59.87(19) . . ? C2 B4 H4A 125.3 . . ? B5 B4 H4A 122.4 . . ? B9 B4 H4A 121.6 . . ? B1 B4 H4A 122.2 . . ? B3 B4 H4A 122.0 . . ? C1 B5 B4 104.1(3) . . ? C1 B5 B9 57.9(2) . . ? B4 B5 B9 60.2(2) . . ? C1 B5 B1 104.6(2) . . ? B4 B5 B1 60.5(2) . . ? B9 B5 B1 108.6(3) . . ? C1 B5 B6 58.1(2) . . ? B4 B5 B6 108.2(3) . . ? B9 B5 B6 107.1(3) . . ? B1 B5 B6 60.4(2) . . ? C1 B5 H5 125.6 . . ? B4 B5 H5 122.2 . . ? B9 B5 H5 121.8 . . ? B1 B5 H5 121.7 . . ? B6 B5 H5 121.7 . . ? C1 B6 B5 58.8(2) . . ? C1 B6 B7 58.8(2) . . ? B5 B6 B7 108.7(3) . . ? C1 B6 B1 104.6(3) . . ? B5 B6 B1 59.7(2) . . ? B7 B6 B1 109.0(3) . . ? C1 B6 B2 104.8(3) . . ? B5 B6 B2 109.2(3) . . ? B7 B6 B2 59.8(2) . . ? B1 B6 B2 61.5(2) . . ? C1 B6 H6 125.0 . . ? B5 B6 H6 121.1 . . ? B7 B6 H6 121.1 . . ? B1 B6 H6 121.9 . . ? B2 B6 H6 121.7 . . ? C1 B7 B8 103.7(3) . . ? C1 B7 B10 57.7(2) . . ? B8 B7 B10 60.2(2) . . ? C1 B7 B2 104.5(3) . . ? B8 B7 B2 60.5(2) . . ? B10 B7 B2 108.8(3) . . ? C1 B7 B6 58.0(2) . . ? B8 B7 B6 107.8(3) . . ? B10 B7 B6 106.9(3) . . ? B2 B7 B6 60.2(2) . . ? C1 B7 H7A 125.7 . . ? B8 B7 H7A 122.4 . . ? B10 B7 H7A 121.7 . . ? B2 B7 H7A 121.6 . . ? B6 B7 H7A 122.0 . . ? C2 B8 B7 104.8(3) . . ? C2 B8 B10 58.8(2) . . ? B7 B8 B10 60.0(3) . . ? C2 B8 B2 104.9(3) . . ? B7 B8 B2 60.6(2) . . ? B10 B8 B2 108.6(3) . . ? C2 B8 B3 58.0(2) . . ? B7 B8 B3 108.2(3) . . ? B10 B8 B3 107.5(3) . . ? B2 B8 B3 60.3(2) . . ? C2 B8 H8A 125.0 . . ? B7 B8 H8A 122.1 . . ? B10 B8 H8A 121.5 . . ? B2 B8 H8A 121.8 . . ? B3 B8 H8A 121.8 . . ? C1 B9 C2 100.4(3) . . ? C1 B9 B5 59.6(2) . . ? C2 B9 B5 104.7(3) . . ? C1 B9 B4 105.1(3) . . ? C2 B9 B4 59.2(2) . . ? B5 B9 B4 59.8(2) . . ? C1 B9 B10 57.9(2) . . ? C2 B9 B10 58.7(2) . . ? B5 B9 B10 108.4(3) . . ? B4 B9 B10 108.7(3) . . ? C1 B9 H9A 129(2) . . ? C2 B9 H9A 119(2) . . ? B5 B9 H9A 128.8(19) . . ? B4 B9 H9A 122(2) . . ? B10 B9 H9A 116.0(19) . . ? C1 B10 C2 100.4(3) . . ? C1 B10 B7 59.8(2) . . ? C2 B10 B7 104.8(3) . . ? C1 B10 B8 104.9(3) . . ? C2 B10 B8 59.0(2) . . ? B7 B10 B8 59.8(2) . . ? C1 B10 B9 58.2(2) . . ? C2 B10 B9 58.3(2) . . ? B7 B10 B9 108.8(3) . . ? B8 B10 B9 108.3(3) . . ? C1 B10 H10 125.6 . . ? C2 B10 H10 125.9 . . ? B7 B10 H10 121.5 . . ? B8 B10 H10 121.9 . . ? B9 B10 H10 121.2 . . ? O2 B11 O1 112.2(4) . . ? O2 B11 C10 123.4(3) . . ? O1 B11 C10 124.4(4) . . ? O3 B12 O4 113.8(3) . . ? O3 B12 C18 123.7(3) . . ? O4 B12 C18 122.5(4) . . ? 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 Cl1 C31 1.651(7) . ? Cl2 C31 1.672(6) . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? O1 B11 1.354(5) . ? O1 C19 1.443(6) . ? O2 B11 1.350(5) . ? O2 C20 1.453(5) . ? O3 B12 1.340(5) . ? O3 C25 1.475(6) . ? O4 B12 1.341(5) . ? O4 C26 1.435(6) . ? N1 C3 1.385(4) . ? N1 C6 1.400(4) . ? N1 B1 1.479(4) . ? N2 C14 1.385(4) . ? N2 C11 1.394(4) . ? N2 B2 1.485(4) . ? C1 B10 1.675(6) . ? C1 B9 1.680(6) . ? C1 B6 1.698(5) . ? C1 B5 1.711(5) . ? C1 B7 1.713(5) . ? C1 H1 0.92(4) . ? C2 B9 1.697(6) . ? C2 B3 1.697(5) . ? C2 B10 1.703(6) . ? C2 B8 1.707(5) . ? C2 B4 1.710(6) . ? C2 H2 1.00(4) . ? C3 C4 1.334(5) . ? C3 H3 0.9300 . ? C4 C5 1.423(5) . ? C4 H4 0.9300 . ? C5 C10 1.406(5) . ? C5 C6 1.422(5) . ? C6 C7 1.390(5) . ? C7 C8 1.362(5) . ? C7 H7 0.9300 . ? C8 C9 1.392(6) . ? C8 H8 0.9300 . ? C9 C10 1.389(5) . ? C9 H9 0.9300 . ? C10 B11 1.551(6) . ? C11 C12 1.342(5) . ? C11 H11 0.9300 . ? C12 C13 1.409(5) . ? C12 H12 0.9300 . ? C13 C14 1.426(4) . ? C13 C18 1.430(5) . ? C14 C15 1.380(5) . ? C15 C16 1.386(5) . ? C15 H15 0.9300 . ? C16 C17 1.385(5) . ? C16 H16 0.9300 . ? C17 C18 1.378(5) . ? C17 H17 0.9300 . ? C18 B12 1.553(5) . ? C19 C20 1.453(7) . ? C19 C23 1.456(10) . ? C19 C24' 1.467(14) . ? C19 C24 1.693(10) . ? C19 C23' 1.748(14) . ? C19 C22' 1.99(2) . ? C20 C21' 1.431(16) . ? C20 C22 1.454(13) . ? C20 C21 1.679(11) . ? C20 C22' 1.740(15) . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C21' H21D 0.9600 . ? C21' H21E 0.9600 . ? C21' H21F 0.9600 . ? C22' H22D 0.9600 . ? C22' H22E 0.9600 . ? C22' H22F 0.9600 . ? C23' H23D 0.9600 . ? C23' H23E 0.9600 . ? C23' H23F 0.9600 . ? C24' H24D 0.9600 . ? C24' H24E 0.9600 . ? C24' H24F 0.9600 . ? C25 C30 1.468(10) . ? C25 C26 1.479(8) . ? C25 C29' 1.517(15) . ? C25 C29 1.657(9) . ? C25 C30' 1.833(13) . ? C26 C28 1.495(14) . ? C26 C28' 1.499(18) . ? C26 C27' 1.574(17) . ? C26 C27 1.612(13) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C27' H27D 0.9600 . ? C27' H27E 0.9600 . ? C27' H27F 0.9600 . ? C28' H28D 0.9600 . ? C28' H28E 0.9600 . ? C28' H28F 0.9600 . ? C29' H29D 0.9600 . ? C29' H29E 0.9600 . ? C29' H29F 0.9600 . ? C30' H30D 0.9600 . ? C30' H30E 0.9600 . ? C30' H30F 0.9600 . ? B1 B5 1.780(5) . ? B1 B3 1.781(5) . ? B1 B4 1.783(5) . ? B1 B6 1.792(5) . ? B1 B2 1.831(5) . ? B2 B8 1.783(5) . ? B2 B7 1.784(6) . ? B2 B6 1.791(5) . ? B2 B3 1.794(5) . ? B3 B4 1.787(5) . ? B3 B8 1.789(6) . ? B3 H3A 1.1000 . ? B4 B5 1.758(6) . ? B4 B9 1.764(6) . ? B4 H4A 1.1000 . ? B5 B9 1.761(6) . ? B5 B6 1.784(5) . ? B5 H5 1.1000 . ? B6 B7 1.786(6) . ? B6 H6 1.1000 . ? B7 B8 1.754(6) . ? B7 B10 1.758(6) . ? B7 H7A 1.1000 . ? B8 B10 1.763(6) . ? B8 H8A 1.1000 . ? B9 B10 1.777(6) . ? B9 H9A 1.01(4) . ? B10 H10 1.1000 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C12 H12 O3 0.93 2.64 3.116(4) 112.5 . C4 H4 O2 0.93 2.57 3.058(5) 113.4 . C12 H12 O3 0.93 2.64 3.116(4) 112.5 . C4 H4 O2 0.93 2.57 3.058(5) 113.4 . C4 H4 O2 0.93 2.57 3.058(5) 113.4 . C12 H12 O3 0.93 2.64 3.116(4) 112.5 . C4 H4 O2 0.93 2.57 3.058(5) 113.4 . C12 H12 O3 0.93 2.64 3.116(4) 112.5 . C4 H4 O2 0.93 2.57 3.058(5) 113.4 . C12 H12 O3 0.93 2.64 3.116(4) 112.5 . C4 H4 O2 0.93 2.57 3.058(5) 113.4 . C12 H12 O3 0.93 2.64 3.116(4) 112.5 . 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 C6 N1 C3 C4 0.7(4) . . . . ? B1 N1 C3 C4 178.0(3) . . . . ? N1 C3 C4 C5 -0.7(4) . . . . ? C3 C4 C5 C10 177.3(4) . . . . ? C3 C4 C5 C6 0.4(4) . . . . ? C3 N1 C6 C7 -178.3(3) . . . . ? B1 N1 C6 C7 4.6(5) . . . . ? C3 N1 C6 C5 -0.4(3) . . . . ? B1 N1 C6 C5 -177.6(3) . . . . ? C10 C5 C6 C7 0.7(5) . . . . ? C4 C5 C6 C7 178.1(3) . . . . ? C10 C5 C6 N1 -177.4(3) . . . . ? C4 C5 C6 N1 0.1(3) . . . . ? N1 C6 C7 C8 178.1(3) . . . . ? C5 C6 C7 C8 0.5(5) . . . . ? C6 C7 C8 C9 -1.4(6) . . . . ? C7 C8 C9 C10 1.2(6) . . . . ? C8 C9 C10 C5 0.0(6) . . . . ? C8 C9 C10 B11 -177.5(4) . . . . ? C6 C5 C10 C9 -0.9(5) . . . . ? C4 C5 C10 C9 -177.5(4) . . . . ? C6 C5 C10 B11 176.6(3) . . . . ? C4 C5 C10 B11 0.0(6) . . . . ? C14 N2 C11 C12 1.2(4) . . . . ? B2 N2 C11 C12 -179.9(3) . . . . ? N2 C11 C12 C13 -0.6(4) . . . . ? C11 C12 C13 C14 -0.3(4) . . . . ? C11 C12 C13 C18 178.1(4) . . . . ? C11 N2 C14 C15 179.0(4) . . . . ? B2 N2 C14 C15 0.2(6) . . . . ? C11 N2 C14 C13 -1.3(4) . . . . ? B2 N2 C14 C13 179.8(3) . . . . ? C12 C13 C14 C15 -179.3(3) . . . . ? C18 C13 C14 C15 2.0(5) . . . . ? C12 C13 C14 N2 1.0(4) . . . . ? C18 C13 C14 N2 -177.7(3) . . . . ? N2 C14 C15 C16 178.2(3) . . . . ? C13 C14 C15 C16 -1.5(5) . . . . ? C14 C15 C16 C17 -0.3(6) . . . . ? C15 C16 C17 C18 1.6(7) . . . . ? C16 C17 C18 C13 -1.0(6) . . . . ? C16 C17 C18 B12 -176.6(4) . . . . ? C12 C13 C18 C17 -179.0(4) . . . . ? C14 C13 C18 C17 -0.8(5) . . . . ? C12 C13 C18 B12 -3.6(6) . . . . ? C14 C13 C18 B12 174.7(3) . . . . ? B11 O1 C19 C20 -12.3(7) . . . . ? B11 O1 C19 C23 -153.9(8) . . . . ? B11 O1 C19 C24' 165.1(10) . . . . ? B11 O1 C19 C24 91.7(6) . . . . ? B11 O1 C19 C23' -96.0(8) . . . . ? B11 O1 C19 C22' 48.9(8) . . . . ? B11 O2 C20 C21' 173.5(11) . . . . ? B11 O2 C20 C22 -150.8(9) . . . . ? B11 O2 C20 C19 -13.6(6) . . . . ? B11 O2 C20 C21 89.7(7) . . . . ? B11 O2 C20 C22' -90.3(8) . . . . ? O1 C19 C20 C21' -174.3(16) . . . . ? C23 C19 C20 C21' -38(2) . . . . ? C24' C19 C20 C21' 10(3) . . . . ? C24 C19 C20 C21' 78.9(17) . . . . ? C23' C19 C20 C21' -82.7(17) . . . . ? C22' C19 C20 C21' 81.8(16) . . . . ? O1 C19 C20 C22 145.6(10) . . . . ? C23 C19 C20 C22 -77.7(14) . . . . ? C24' C19 C20 C22 -30(2) . . . . ? C24 C19 C20 C22 38.8(11) . . . . ? C23' C19 C20 C22 -122.7(12) . . . . ? C22' C19 C20 C22 41.7(11) . . . . ? O1 C19 C20 O2 15.5(7) . . . . ? C23 C19 C20 O2 152.2(8) . . . . ? C24' C19 C20 O2 -159.9(18) . . . . ? C24 C19 C20 O2 -91.3(6) . . . . ? C23' C19 C20 O2 107.2(7) . . . . ? C22' C19 C20 O2 -88.4(8) . . . . ? O1 C19 C20 C21 -89.6(6) . . . . ? C23 C19 C20 C21 47.0(10) . . . . ? C24' C19 C20 C21 95(2) . . . . ? C24 C19 C20 C21 163.5(6) . . . . ? C23' C19 C20 C21 2.0(8) . . . . ? C22' C19 C20 C21 166.5(8) . . . . ? O1 C19 C20 C22' 103.9(8) . . . . ? C23 C19 C20 C22' -119.4(11) . . . . ? C24' C19 C20 C22' -72(2) . . . . ? C24 C19 C20 C22' -2.9(8) . . . . ? C23' C19 C20 C22' -164.4(9) . . . . ? C21' C20 C22' C19 -139.4(12) . . . . ? C22 C20 C22' C19 -141.6(10) . . . . ? O2 C20 C22' C19 104.7(4) . . . . ? C21 C20 C22' C19 -75(4) . . . . ? B12 O3 C25 C30 150.2(8) . . . . ? B12 O3 C25 C26 17.4(6) . . . . ? B12 O3 C25 C29' -174.5(9) . . . . ? B12 O3 C25 C29 -91.1(5) . . . . ? B12 O3 C25 C30' 102.1(7) . . . . ? B12 O4 C26 C25 22.1(6) . . . . ? B12 O4 C26 C28 161.5(12) . . . . ? B12 O4 C26 C28' 144(2) . . . . ? B12 O4 C26 C27' -104.1(12) . . . . ? B12 O4 C26 C27 -84.4(9) . . . . ? C30 C25 C26 O4 -150.0(8) . . . . ? O3 C25 C26 O4 -23.7(6) . . . . ? C29' C25 C26 O4 179.4(19) . . . . ? C29 C25 C26 O4 85.7(5) . . . . ? C30' C25 C26 O4 -116.5(7) . . . . ? C30 C25 C26 C28 76.8(16) . . . . ? O3 C25 C26 C28 -157.0(13) . . . . ? C29' C25 C26 C28 46(2) . . . . ? C29 C25 C26 C28 -47.6(13) . . . . ? C30' C25 C26 C28 110.3(14) . . . . ? C30 C25 C26 C28' 95(2) . . . . ? O3 C25 C26 C28' -139.2(19) . . . . ? C29' C25 C26 C28' 64(3) . . . . ? C29 C25 C26 C28' -29.8(19) . . . . ? C30' C25 C26 C28' 128(2) . . . . ? C30 C25 C26 C27' -46.5(16) . . . . ? O3 C25 C26 C27' 79.8(14) . . . . ? C29' C25 C26 C27' -77(2) . . . . ? C29 C25 C26 C27' -170.8(14) . . . . ? C30' C25 C26 C27' -13.0(15) . . . . ? C30 C25 C26 C27 -36.8(11) . . . . ? O3 C25 C26 C27 89.5(8) . . . . ? C29' C25 C26 C27 -67(2) . . . . ? C29 C25 C26 C27 -161.1(7) . . . . ? C30' C25 C26 C27 -3.3(9) . . . . ? C3 N1 B1 B5 141.3(3) . . . . ? C6 N1 B1 B5 -42.1(5) . . . . ? C3 N1 B1 B3 -4.5(4) . . . . ? C6 N1 B1 B3 172.2(3) . . . . ? C3 N1 B1 B4 68.1(4) . . . . ? C6 N1 B1 B4 -115.2(4) . . . . ? C3 N1 B1 B6 -144.9(3) . . . . ? C6 N1 B1 B6 31.8(4) . . . . ? C3 N1 B1 B2 -74.5(4) . . . . ? C6 N1 B1 B2 102.2(4) . . . . ? C14 N2 B2 B8 -21.1(6) . . . . ? C11 N2 B2 B8 160.2(3) . . . . ? C14 N2 B2 B7 -95.9(4) . . . . ? C11 N2 B2 B7 85.4(4) . . . . ? C14 N2 B2 B6 -169.0(3) . . . . ? C11 N2 B2 B6 12.3(5) . . . . ? C14 N2 B2 B3 53.2(5) . . . . ? C11 N2 B2 B3 -125.5(3) . . . . ? C14 N2 B2 B1 122.0(3) . . . . ? C11 N2 B2 B1 -56.7(4) . . . . ? N1 B1 B2 N2 -1.8(4) . . . . ? B5 B1 B2 N2 148.0(3) . . . . ? B3 B1 B2 N2 -112.3(3) . . . . ? B4 B1 B2 N2 -149.6(3) . . . . ? B6 B1 B2 N2 111.2(3) . . . . ? N1 B1 B2 B8 147.9(3) . . . . ? B5 B1 B2 B8 -62.3(3) . . . . ? B3 B1 B2 B8 37.4(3) . . . . ? B4 B1 B2 B8 0.1(3) . . . . ? B6 B1 B2 B8 -99.1(3) . . . . ? N1 B1 B2 B7 -150.1(3) . . . . ? B5 B1 B2 B7 -0.3(3) . . . . ? B3 B1 B2 B7 99.3(3) . . . . ? B4 B1 B2 B7 62.0(3) . . . . ? B6 B1 B2 B7 -37.2(3) . . . . ? N1 B1 B2 B6 -112.9(3) . . . . ? B5 B1 B2 B6 36.9(3) . . . . ? B3 B1 B2 B6 136.5(3) . . . . ? B4 B1 B2 B6 99.2(3) . . . . ? N1 B1 B2 B3 110.5(3) . . . . ? B5 B1 B2 B3 -99.7(3) . . . . ? B4 B1 B2 B3 -37.3(2) . . . . ? B6 B1 B2 B3 -136.5(3) . . . . ? B9 C2 B3 B1 -3.4(4) . . . . ? B10 C2 B3 B1 66.9(3) . . . . ? B8 C2 B3 B1 103.3(3) . . . . ? B4 C2 B3 B1 -39.8(3) . . . . ? B9 C2 B3 B4 36.4(3) . . . . ? B10 C2 B3 B4 106.8(3) . . . . ? B8 C2 B3 B4 143.1(3) . . . . ? B9 C2 B3 B8 -106.7(4) . . . . ? B10 C2 B3 B8 -36.4(3) . . . . ? B4 C2 B3 B8 -143.1(3) . . . . ? B9 C2 B3 B2 -67.4(4) . . . . ? B10 C2 B3 B2 2.9(4) . . . . ? B8 C2 B3 B2 39.3(3) . . . . ? B4 C2 B3 B2 -103.8(3) . . . . ? N1 B1 B3 C2 152.8(3) . . . . ? B5 B1 B3 C2 1.7(3) . . . . ? B4 B1 B3 C2 39.2(3) . . . . ? B6 B1 B3 C2 -61.1(3) . . . . ? B2 B1 B3 C2 -99.1(3) . . . . ? N1 B1 B3 B4 113.6(3) . . . . ? B5 B1 B3 B4 -37.5(3) . . . . ? B6 B1 B3 B4 -100.3(3) . . . . ? B2 B1 B3 B4 -138.3(3) . . . . ? N1 B1 B3 B8 -145.9(3) . . . . ? B5 B1 B3 B8 63.0(3) . . . . ? B4 B1 B3 B8 100.6(3) . . . . ? B6 B1 B3 B8 0.3(3) . . . . ? B2 B1 B3 B8 -37.7(2) . . . . ? N1 B1 B3 B2 -108.2(3) . . . . ? B5 B1 B3 B2 100.8(3) . . . . ? B4 B1 B3 B2 138.3(3) . . . . ? B6 B1 B3 B2 38.0(2) . . . . ? N2 B2 B3 C2 -155.5(3) . . . . ? B8 B2 B3 C2 -38.7(2) . . . . ? B7 B2 B3 C2 -1.4(3) . . . . ? B6 B2 B3 C2 61.3(3) . . . . ? B1 B2 B3 C2 99.2(3) . . . . ? N2 B2 B3 B1 105.4(3) . . . . ? B8 B2 B3 B1 -137.9(3) . . . . ? B7 B2 B3 B1 -100.5(3) . . . . ? B6 B2 B3 B1 -37.9(2) . . . . ? N2 B2 B3 B4 143.0(3) . . . . ? B8 B2 B3 B4 -100.3(3) . . . . ? B7 B2 B3 B4 -62.9(3) . . . . ? B6 B2 B3 B4 -0.3(3) . . . . ? B1 B2 B3 B4 37.6(2) . . . . ? N2 B2 B3 B8 -116.8(3) . . . . ? B7 B2 B3 B8 37.3(2) . . . . ? B6 B2 B3 B8 100.0(3) . . . . ? B1 B2 B3 B8 137.9(3) . . . . ? B9 C2 B4 B5 -40.4(3) . . . . ? B3 C2 B4 B5 102.1(3) . . . . ? B10 C2 B4 B5 -4.4(4) . . . . ? B8 C2 B4 B5 65.5(4) . . . . ? B3 C2 B4 B9 142.5(3) . . . . ? B10 C2 B4 B9 36.0(3) . . . . ? B8 C2 B4 B9 105.9(4) . . . . ? B9 C2 B4 B1 -102.8(3) . . . . ? B3 C2 B4 B1 39.7(3) . . . . ? B10 C2 B4 B1 -66.8(3) . . . . ? B8 C2 B4 B1 3.0(4) . . . . ? B9 C2 B4 B3 -142.5(3) . . . . ? B10 C2 B4 B3 -106.5(3) . . . . ? B8 C2 B4 B3 -36.7(3) . . . . ? N1 B1 B4 C2 -147.9(3) . . . . ? B5 B1 B4 C2 98.5(3) . . . . ? B3 B1 B4 C2 -38.8(3) . . . . ? B6 B1 B4 C2 60.6(3) . . . . ? B2 B1 B4 C2 -1.7(3) . . . . ? N1 B1 B4 B5 113.6(3) . . . . ? B3 B1 B4 B5 -137.2(3) . . . . ? B6 B1 B4 B5 -37.9(2) . . . . ? B2 B1 B4 B5 -100.2(3) . . . . ? N1 B1 B4 B9 151.1(3) . . . . ? B5 B1 B4 B9 37.5(3) . . . . ? B3 B1 B4 B9 -99.8(3) . . . . ? B6 B1 B4 B9 -0.4(3) . . . . ? B2 B1 B4 B9 -62.8(3) . . . . ? N1 B1 B4 B3 -109.2(3) . . . . ? B5 B1 B4 B3 137.2(3) . . . . ? B6 B1 B4 B3 99.4(3) . . . . ? B2 B1 B4 B3 37.0(2) . . . . ? B1 B3 B4 C2 134.4(3) . . . . ? B8 B3 B4 C2 32.6(3) . . . . ? B2 B3 B4 C2 96.0(3) . . . . ? C2 B3 B4 B5 -96.1(3) . . . . ? B1 B3 B4 B5 38.3(3) . . . . ? B8 B3 B4 B5 -63.5(3) . . . . ? B2 B3 B4 B5 -0.1(4) . . . . ? C2 B3 B4 B9 -32.9(3) . . . . ? B1 B3 B4 B9 101.5(3) . . . . ? B8 B3 B4 B9 -0.3(4) . . . . ? B2 B3 B4 B9 63.1(3) . . . . ? C2 B3 B4 B1 -134.4(3) . . . . ? B8 B3 B4 B1 -101.7(3) . . . . ? B2 B3 B4 B1 -38.3(2) . . . . ? B10 C1 B5 B4 3.6(4) . . . . ? B9 C1 B5 B4 40.3(3) . . . . ? B6 C1 B5 B4 -102.9(3) . . . . ? B7 C1 B5 B4 -66.8(4) . . . . ? B10 C1 B5 B9 -36.7(3) . . . . ? B6 C1 B5 B9 -143.2(3) . . . . ? B7 C1 B5 B9 -107.1(4) . . . . ? B10 C1 B5 B1 66.3(4) . . . . ? B9 C1 B5 B1 103.0(3) . . . . ? B6 C1 B5 B1 -40.2(3) . . . . ? B7 C1 B5 B1 -4.1(4) . . . . ? B10 C1 B5 B6 106.5(3) . . . . ? B9 C1 B5 B6 143.2(3) . . . . ? B7 C1 B5 B6 36.1(3) . . . . ? C2 B4 B5 C1 0.5(3) . . . . ? B9 B4 B5 C1 -39.1(2) . . . . ? B1 B4 B5 C1 99.0(3) . . . . ? B3 B4 B5 C1 61.0(3) . . . . ? C2 B4 B5 B9 39.6(3) . . . . ? B1 B4 B5 B9 138.2(3) . . . . ? B3 B4 B5 B9 100.1(3) . . . . ? C2 B4 B5 B1 -98.6(3) . . . . ? B9 B4 B5 B1 -138.2(3) . . . . ? B3 B4 B5 B1 -38.0(2) . . . . ? C2 B4 B5 B6 -60.1(3) . . . . ? B9 B4 B5 B6 -99.7(3) . . . . ? B1 B4 B5 B6 38.5(3) . . . . ? B3 B4 B5 B6 0.4(4) . . . . ? N1 B1 B5 C1 150.2(3) . . . . ? B3 B1 B5 C1 -60.1(3) . . . . ? B4 B1 B5 C1 -98.1(3) . . . . ? B6 B1 B5 C1 39.1(3) . . . . ? B2 B1 B5 C1 2.5(3) . . . . ? N1 B1 B5 B4 -111.6(3) . . . . ? B3 B1 B5 B4 38.0(3) . . . . ? B6 B1 B5 B4 137.2(3) . . . . ? B2 B1 B5 B4 100.6(3) . . . . ? N1 B1 B5 B9 -149.3(3) . . . . ? B3 B1 B5 B9 0.4(4) . . . . ? B4 B1 B5 B9 -37.6(3) . . . . ? B6 B1 B5 B9 99.6(3) . . . . ? B2 B1 B5 B9 63.0(3) . . . . ? N1 B1 B5 B6 111.2(4) . . . . ? B3 B1 B5 B6 -99.2(3) . . . . ? B4 B1 B5 B6 -137.2(3) . . . . ? B2 B1 B5 B6 -36.6(2) . . . . ? B10 C1 B6 B5 -107.6(3) . . . . ? B9 C1 B6 B5 -36.0(3) . . . . ? B7 C1 B6 B5 -143.5(3) . . . . ? B10 C1 B6 B7 35.9(3) . . . . ? B9 C1 B6 B7 107.5(3) . . . . ? B5 C1 B6 B7 143.5(3) . . . . ? B10 C1 B6 B1 -67.7(4) . . . . ? B9 C1 B6 B1 3.9(4) . . . . ? B5 C1 B6 B1 39.9(2) . . . . ? B7 C1 B6 B1 -103.6(3) . . . . ? B10 C1 B6 B2 -3.9(4) . . . . ? B9 C1 B6 B2 67.7(3) . . . . ? B5 C1 B6 B2 103.7(3) . . . . ? B7 C1 B6 B2 -39.8(3) . . . . ? B4 B5 B6 C1 95.5(3) . . . . ? B9 B5 B6 C1 32.1(3) . . . . ? B1 B5 B6 C1 134.1(3) . . . . ? C1 B5 B6 B7 -32.5(3) . . . . ? B4 B5 B6 B7 63.1(4) . . . . ? B9 B5 B6 B7 -0.4(4) . . . . ? B1 B5 B6 B7 101.6(3) . . . . ? C1 B5 B6 B1 -134.1(3) . . . . ? B4 B5 B6 B1 -38.5(3) . . . . ? B9 B5 B6 B1 -102.0(3) . . . . ? C1 B5 B6 B2 -96.1(3) . . . . ? B4 B5 B6 B2 -0.6(4) . . . . ? B9 B5 B6 B2 -64.1(3) . . . . ? B1 B5 B6 B2 37.9(2) . . . . ? N1 B1 B6 C1 -153.7(3) . . . . ? B5 B1 B6 C1 -39.4(2) . . . . ? B3 B1 B6 C1 61.1(3) . . . . ? B4 B1 B6 C1 -1.9(3) . . . . ? B2 B1 B6 C1 99.2(3) . . . . ? N1 B1 B6 B5 -114.2(3) . . . . ? B3 B1 B6 B5 100.5(3) . . . . ? B4 B1 B6 B5 37.5(2) . . . . ? B2 B1 B6 B5 138.6(3) . . . . ? N1 B1 B6 B7 144.8(3) . . . . ? B5 B1 B6 B7 -101.0(3) . . . . ? B3 B1 B6 B7 -0.5(3) . . . . ? B4 B1 B6 B7 -63.5(3) . . . . ? B2 B1 B6 B7 37.6(2) . . . . ? N1 B1 B6 B2 107.2(3) . . . . ? B5 B1 B6 B2 -138.6(3) . . . . ? B3 B1 B6 B2 -38.1(2) . . . . ? B4 B1 B6 B2 -101.1(3) . . . . ? N2 B2 B6 C1 155.1(3) . . . . ? B8 B2 B6 C1 1.6(3) . . . . ? B7 B2 B6 C1 39.4(3) . . . . ? B3 B2 B6 C1 -61.1(3) . . . . ? B1 B2 B6 C1 -98.8(3) . . . . ? N2 B2 B6 B5 -143.2(3) . . . . ? B8 B2 B6 B5 63.2(3) . . . . ? B7 B2 B6 B5 101.0(3) . . . . ? B3 B2 B6 B5 0.5(3) . . . . ? B1 B2 B6 B5 -37.2(2) . . . . ? N2 B2 B6 B7 115.8(4) . . . . ? B8 B2 B6 B7 -37.8(3) . . . . ? B3 B2 B6 B7 -100.5(3) . . . . ? B1 B2 B6 B7 -138.2(3) . . . . ? N2 B2 B6 B1 -106.0(3) . . . . ? B8 B2 B6 B1 100.4(3) . . . . ? B7 B2 B6 B1 138.2(3) . . . . ? B3 B2 B6 B1 37.7(2) . . . . ? B10 C1 B7 B8 -40.7(3) . . . . ? B9 C1 B7 B8 -3.9(4) . . . . ? B6 C1 B7 B8 102.6(3) . . . . ? B5 C1 B7 B8 66.5(4) . . . . ? B9 C1 B7 B10 36.7(3) . . . . ? B6 C1 B7 B10 143.2(3) . . . . ? B5 C1 B7 B10 107.2(4) . . . . ? B10 C1 B7 B2 -103.3(3) . . . . ? B9 C1 B7 B2 -66.5(4) . . . . ? B6 C1 B7 B2 40.0(3) . . . . ? B5 C1 B7 B2 3.9(4) . . . . ? B10 C1 B7 B6 -143.2(3) . . . . ? B9 C1 B7 B6 -106.5(3) . . . . ? B5 C1 B7 B6 -36.1(3) . . . . ? N2 B2 B7 C1 -147.2(3) . . . . ? B8 B2 B7 C1 97.7(3) . . . . ? B6 B2 B7 C1 -38.9(3) . . . . ? B3 B2 B7 C1 59.9(3) . . . . ? B1 B2 B7 C1 -2.0(4) . . . . ? N2 B2 B7 B8 115.0(4) . . . . ? B6 B2 B7 B8 -136.6(3) . . . . ? B3 B2 B7 B8 -37.9(2) . . . . ? B1 B2 B7 B8 -99.7(3) . . . . ? N2 B2 B7 B10 152.5(3) . . . . ? B8 B2 B7 B10 37.4(3) . . . . ? B6 B2 B7 B10 -99.2(3) . . . . ? B3 B2 B7 B10 -0.4(3) . . . . ? B1 B2 B7 B10 -62.3(3) . . . . ? N2 B2 B7 B6 -108.3(4) . . . . ? B8 B2 B7 B6 136.6(3) . . . . ? B3 B2 B7 B6 98.8(3) . . . . ? B1 B2 B7 B6 36.9(3) . . . . ? B5 B6 B7 C1 32.5(3) . . . . ? B1 B6 B7 C1 96.0(3) . . . . ? B2 B6 B7 C1 134.3(3) . . . . ? C1 B6 B7 B8 -95.4(3) . . . . ? B5 B6 B7 B8 -62.9(3) . . . . ? B1 B6 B7 B8 0.6(4) . . . . ? B2 B6 B7 B8 38.9(3) . . . . ? C1 B6 B7 B10 -31.9(3) . . . . ? B5 B6 B7 B10 0.6(4) . . . . ? B1 B6 B7 B10 64.0(3) . . . . ? B2 B6 B7 B10 102.3(3) . . . . ? C1 B6 B7 B2 -134.3(3) . . . . ? B5 B6 B7 B2 -101.8(3) . . . . ? B1 B6 B7 B2 -38.3(2) . . . . ? B9 C2 B8 B7 4.1(4) . . . . ? B3 C2 B8 B7 -102.5(3) . . . . ? B10 C2 B8 B7 40.1(3) . . . . ? B4 C2 B8 B7 -65.9(4) . . . . ? B9 C2 B8 B10 -36.0(3) . . . . ? B3 C2 B8 B10 -142.6(3) . . . . ? B4 C2 B8 B10 -106.0(3) . . . . ? B9 C2 B8 B2 67.0(4) . . . . ? B3 C2 B8 B2 -39.6(3) . . . . ? B10 C2 B8 B2 103.0(3) . . . . ? B4 C2 B8 B2 -3.0(4) . . . . ? B9 C2 B8 B3 106.6(3) . . . . ? B10 C2 B8 B3 142.6(3) . . . . ? B4 C2 B8 B3 36.6(3) . . . . ? C1 B7 B8 C2 -0.1(3) . . . . ? B10 B7 B8 C2 -39.5(3) . . . . ? B2 B7 B8 C2 99.0(3) . . . . ? B6 B7 B8 C2 60.2(3) . . . . ? C1 B7 B8 B10 39.4(3) . . . . ? B2 B7 B8 B10 138.5(3) . . . . ? B6 B7 B8 B10 99.7(3) . . . . ? C1 B7 B8 B2 -99.1(3) . . . . ? B10 B7 B8 B2 -138.5(3) . . . . ? B6 B7 B8 B2 -38.8(2) . . . . ? C1 B7 B8 B3 -60.8(3) . . . . ? B10 B7 B8 B3 -100.2(3) . . . . ? B2 B7 B8 B3 38.3(2) . . . . ? B6 B7 B8 B3 -0.4(4) . . . . ? N2 B2 B8 C2 147.8(3) . . . . ? B7 B2 B8 C2 -98.8(3) . . . . ? B6 B2 B8 C2 -60.6(3) . . . . ? B3 B2 B8 C2 38.5(3) . . . . ? B1 B2 B8 C2 1.6(4) . . . . ? N2 B2 B8 B7 -113.4(4) . . . . ? B6 B2 B8 B7 38.3(3) . . . . ? B3 B2 B8 B7 137.3(3) . . . . ? B1 B2 B8 B7 100.4(3) . . . . ? N2 B2 B8 B10 -150.6(3) . . . . ? B7 B2 B8 B10 -37.3(3) . . . . ? B6 B2 B8 B10 1.0(4) . . . . ? B3 B2 B8 B10 100.0(3) . . . . ? B1 B2 B8 B10 63.1(4) . . . . ? N2 B2 B8 B3 109.4(4) . . . . ? B7 B2 B8 B3 -137.3(3) . . . . ? B6 B2 B8 B3 -99.0(3) . . . . ? B1 B2 B8 B3 -36.9(2) . . . . ? B1 B3 B8 C2 -96.3(3) . . . . ? B4 B3 B8 C2 -32.7(3) . . . . ? B2 B3 B8 C2 -134.9(3) . . . . ? C2 B3 B8 B7 96.4(3) . . . . ? B1 B3 B8 B7 0.1(3) . . . . ? B4 B3 B8 B7 63.7(3) . . . . ? B2 B3 B8 B7 -38.5(2) . . . . ? C2 B3 B8 B10 33.0(3) . . . . ? B1 B3 B8 B10 -63.3(3) . . . . ? B4 B3 B8 B10 0.3(4) . . . . ? B2 B3 B8 B10 -101.9(3) . . . . ? C2 B3 B8 B2 134.9(3) . . . . ? B1 B3 B8 B2 38.6(2) . . . . ? B4 B3 B8 B2 102.2(3) . . . . ? B10 C1 B9 C2 42.3(3) . . . . ? B6 C1 B9 C2 -64.8(4) . . . . ? B5 C1 B9 C2 -101.0(3) . . . . ? B7 C1 B9 C2 6.1(4) . . . . ? B10 C1 B9 B5 143.3(3) . . . . ? B6 C1 B9 B5 36.2(3) . . . . ? B7 C1 B9 B5 107.1(3) . . . . ? B10 C1 B9 B4 102.9(3) . . . . ? B6 C1 B9 B4 -4.2(4) . . . . ? B5 C1 B9 B4 -40.4(3) . . . . ? B7 C1 B9 B4 66.7(4) . . . . ? B6 C1 B9 B10 -107.1(3) . . . . ? B5 C1 B9 B10 -143.3(3) . . . . ? B7 C1 B9 B10 -36.2(3) . . . . ? B3 C2 B9 C1 64.7(4) . . . . ? B10 C2 B9 C1 -41.8(3) . . . . ? B8 C2 B9 C1 -6.1(4) . . . . ? B4 C2 B9 C1 101.5(3) . . . . ? B3 C2 B9 B5 3.6(4) . . . . ? B10 C2 B9 B5 -102.9(3) . . . . ? B8 C2 B9 B5 -67.2(4) . . . . ? B4 C2 B9 B5 40.4(3) . . . . ? B3 C2 B9 B4 -36.8(3) . . . . ? B10 C2 B9 B4 -143.3(3) . . . . ? B8 C2 B9 B4 -107.6(3) . . . . ? B3 C2 B9 B10 106.5(3) . . . . ? B8 C2 B9 B10 35.7(3) . . . . ? B4 C2 B9 B10 143.3(3) . . . . ? B4 B5 B9 C1 -133.7(3) . . . . ? B1 B5 B9 C1 -95.9(3) . . . . ? B6 B5 B9 C1 -32.1(3) . . . . ? C1 B5 B9 C2 93.6(3) . . . . ? B4 B5 B9 C2 -40.1(3) . . . . ? B1 B5 B9 C2 -2.3(4) . . . . ? B6 B5 B9 C2 61.5(4) . . . . ? C1 B5 B9 B4 133.7(3) . . . . ? B1 B5 B9 B4 37.8(3) . . . . ? B6 B5 B9 B4 101.5(3) . . . . ? C1 B5 B9 B10 32.3(3) . . . . ? B4 B5 B9 B10 -101.4(3) . . . . ? B1 B5 B9 B10 -63.6(4) . . . . ? B6 B5 B9 B10 0.1(4) . . . . ? C2 B4 B9 C1 -93.3(3) . . . . ? B5 B4 B9 C1 40.2(3) . . . . ? B1 B4 B9 C1 2.6(4) . . . . ? B3 B4 B9 C1 -60.6(3) . . . . ? B5 B4 B9 C2 133.5(3) . . . . ? B1 B4 B9 C2 95.9(3) . . . . ? B3 B4 B9 C2 32.7(3) . . . . ? C2 B4 B9 B5 -133.5(3) . . . . ? B1 B4 B9 B5 -37.6(2) . . . . ? B3 B4 B9 B5 -100.8(3) . . . . ? C2 B4 B9 B10 -32.6(3) . . . . ? B5 B4 B9 B10 100.9(3) . . . . ? B1 B4 B9 B10 63.3(4) . . . . ? B3 B4 B9 B10 0.1(4) . . . . ? B9 C1 B10 C2 -42.1(3) . . . . ? B6 C1 B10 C2 65.0(4) . . . . ? B5 C1 B10 C2 -5.9(4) . . . . ? B7 C1 B10 C2 101.1(3) . . . . ? B9 C1 B10 B7 -143.2(3) . . . . ? B6 C1 B10 B7 -36.2(3) . . . . ? B5 C1 B10 B7 -107.0(3) . . . . ? B9 C1 B10 B8 -102.5(3) . . . . ? B6 C1 B10 B8 4.5(4) . . . . ? B5 C1 B10 B8 -66.4(4) . . . . ? B7 C1 B10 B8 40.7(3) . . . . ? B6 C1 B10 B9 107.0(3) . . . . ? B5 C1 B10 B9 36.2(3) . . . . ? B7 C1 B10 B9 143.2(3) . . . . ? B9 C2 B10 C1 42.0(3) . . . . ? B3 C2 B10 C1 -64.5(3) . . . . ? B8 C2 B10 C1 -101.3(3) . . . . ? B4 C2 B10 C1 6.2(4) . . . . ? B9 C2 B10 B7 103.2(3) . . . . ? B3 C2 B10 B7 -3.2(4) . . . . ? B8 C2 B10 B7 -40.0(3) . . . . ? B4 C2 B10 B7 67.5(3) . . . . ? B9 C2 B10 B8 143.2(3) . . . . ? B3 C2 B10 B8 36.8(3) . . . . ? B4 C2 B10 B8 107.5(3) . . . . ? B3 C2 B10 B9 -106.4(3) . . . . ? B8 C2 B10 B9 -143.2(3) . . . . ? B4 C2 B10 B9 -35.8(3) . . . . ? B8 B7 B10 C1 133.2(3) . . . . ? B2 B7 B10 C1 95.7(3) . . . . ? B6 B7 B10 C1 32.1(3) . . . . ? C1 B7 B10 C2 -93.6(3) . . . . ? B8 B7 B10 C2 39.6(3) . . . . ? B2 B7 B10 C2 2.1(4) . . . . ? B6 B7 B10 C2 -61.5(4) . . . . ? C1 B7 B10 B8 -133.2(3) . . . . ? B2 B7 B10 B8 -37.5(3) . . . . ? B6 B7 B10 B8 -101.1(3) . . . . ? C1 B7 B10 B9 -32.5(3) . . . . ? B8 B7 B10 B9 100.7(3) . . . . ? B2 B7 B10 B9 63.1(4) . . . . ? B6 B7 B10 B9 -0.5(4) . . . . ? C2 B8 B10 C1 93.3(3) . . . . ? B7 B8 B10 C1 -40.7(3) . . . . ? B2 B8 B10 C1 -3.2(4) . . . . ? B3 B8 B10 C1 60.6(4) . . . . ? B7 B8 B10 C2 -134.0(3) . . . . ? B2 B8 B10 C2 -96.5(3) . . . . ? B3 B8 B10 C2 -32.7(3) . . . . ? C2 B8 B10 B7 134.0(3) . . . . ? B2 B8 B10 B7 37.5(3) . . . . ? B3 B8 B10 B7 101.3(3) . . . . ? C2 B8 B10 B9 32.5(3) . . . . ? B7 B8 B10 B9 -101.6(3) . . . . ? B2 B8 B10 B9 -64.0(4) . . . . ? B3 B8 B10 B9 -0.3(4) . . . . ? C2 B9 B10 C1 -129.3(3) . . . . ? B5 B9 B10 C1 -33.0(3) . . . . ? B4 B9 B10 C1 -96.4(3) . . . . ? C1 B9 B10 C2 129.3(3) . . . . ? B5 B9 B10 C2 96.3(3) . . . . ? B4 B9 B10 C2 32.8(3) . . . . ? C1 B9 B10 B7 33.2(3) . . . . ? C2 B9 B10 B7 -96.1(3) . . . . ? B5 B9 B10 B7 0.2(4) . . . . ? B4 B9 B10 B7 -63.3(4) . . . . ? C1 B9 B10 B8 96.5(3) . . . . ? C2 B9 B10 B8 -32.7(3) . . . . ? B5 B9 B10 B8 63.6(4) . . . . ? B4 B9 B10 B8 0.1(4) . . . . ? C20 O2 B11 O1 6.3(6) . . . . ? C20 O2 B11 C10 -172.9(4) . . . . ? C19 O1 B11 O2 3.9(6) . . . . ? C19 O1 B11 C10 -176.9(5) . . . . ? C9 C10 B11 O2 -170.3(4) . . . . ? C5 C10 B11 O2 12.4(6) . . . . ? C9 C10 B11 O1 10.6(6) . . . . ? C5 C10 B11 O1 -166.8(4) . . . . ? C25 O3 B12 O4 -4.0(6) . . . . ? C25 O3 B12 C18 176.5(5) . . . . ? C26 O4 B12 O3 -11.8(6) . . . . ? C26 O4 B12 C18 167.7(4) . . . . ? C17 C18 B12 O3 174.0(4) . . . . ? C13 C18 B12 O3 -1.3(7) . . . . ? C17 C18 B12 O4 -5.5(6) . . . . ? C13 C18 B12 O4 179.2(4) . . . . ?