#------------------------------------------------------------------------------ #$Date: 2015-09-06 01:55:47 +0300 (Sun, 06 Sep 2015) $ #$Revision: 154635 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/12/42/4124205.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_4124205 loop_ _publ_author_name 'Bag, Pradip' 'Itkis, Mikhail E.' 'Stekovic, Dejan' 'Pal, Sushanta K.' 'Tham, Fook S.' 'Haddon, Robert C.' _publ_section_title ; Band Structure Engineering by Substitutional Doping in Solid-State Solutions of [5-Me-PLY(O,O)]2B(1-x)Bex Radical Crystals. ; _journal_issue 31 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 10000 _journal_page_last 10008 _journal_paper_doi 10.1021/jacs.5b06145 _journal_volume 137 _journal_year 2015 _chemical_formula_sum 'C28 H18 B O4' _chemical_formula_weight 429.23 _chemical_name_systematic ; ? ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _cell_angle_alpha 95.900(1) _cell_angle_beta 99.202(1) _cell_angle_gamma 99.786(1) _cell_formula_units_Z 2 _cell_length_a 7.4171(6) _cell_length_b 10.7795(9) _cell_length_c 12.6104(10) _cell_measurement_reflns_used 6488 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 31.32 _cell_measurement_theta_min 2.37 _cell_volume 971.98(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 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0373 _diffrn_reflns_av_unetI/netI 0.0376 _diffrn_reflns_laue_measured_fraction_full 1.000 _diffrn_reflns_laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 10445 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.571 _diffrn_reflns_theta_min 1.651 _exptl_absorpt_coefficient_mu 0.097 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Bruker TWINABS' _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.467 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'prism frag' _exptl_crystal_F_000 446 _exptl_crystal_size_max 0.489 _exptl_crystal_size_mid 0.178 _exptl_crystal_size_min 0.043 _exptl_transmission_factor_max 0.746 _exptl_transmission_factor_min 0.589 _refine_diff_density_max 0.471 _refine_diff_density_min -0.238 _refine_diff_density_rms 0.065 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.096 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 301 _refine_ls_number_reflns 5437 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.096 _refine_ls_R_factor_all 0.0736 _refine_ls_R_factor_gt 0.0516 _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^)+(0.0785P)^2^+0.0877P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1317 _refine_ls_wR_factor_ref 0.1438 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4045 _reflns_number_total 5437 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ja5b06145_si_001.cif _cod_data_source_block rh274_pb5Me20Be_0m-5 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius Adding full bibliography for 4124204--4124206.cif. ; _cod_database_code 4124205 _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 0.954 _shelx_estimated_absorpt_t_max 0.996 _shelxl_version_number 2013-4 _shelx_res_file ; TITL rh274_pb5Me20Be_0m-5 in P-1 CELL 0.71073 7.4171 10.7795 12.6104 95.900 99.202 99.786 ZERR 2.00 0.0006 0.0009 0.0010 0.001 0.001 0.001 LATT 1 SFAC C H B O UNIT 56 36 2 8 MERG 0 OMIT 2 13 3 L.S. 8 ACTA BOND $H FMAP 2 PLAN 20 CONF SHEL 99 0.72 SIZE 0.043 0.178 0.489 TEMP -173 WGHT 0.078500 0.087700 BASF 0.49941 FVAR 1.03870 MOLE 1 B1 3 0.272613 0.323855 0.811735 11.00000 0.02378 0.02096 = 0.02602 0.00477 0.00666 0.00605 O1 4 0.335497 0.380816 0.720534 11.00000 0.02546 0.02530 = 0.02797 0.00763 0.01024 0.01083 C1 1 0.256191 0.468537 0.674500 11.00000 0.02087 0.01773 = 0.02280 0.00088 0.00277 0.00433 C2 1 0.328929 0.522776 0.590553 11.00000 0.02295 0.02643 = 0.02448 0.00343 0.00781 0.00770 AFIX 43 H2 2 0.434955 0.497371 0.568057 11.00000 -1.20000 AFIX 0 C3 1 0.248988 0.612257 0.540283 11.00000 0.02811 0.02921 = 0.02346 0.00475 0.01027 0.00643 AFIX 43 H3 2 0.300785 0.647547 0.483348 11.00000 -1.20000 AFIX 0 C3A 1 0.090379 0.653417 0.571422 11.00000 0.02585 0.02151 = 0.02147 0.00166 0.00312 0.00550 C4 1 0.002749 0.744347 0.521304 11.00000 0.03184 0.02497 = 0.02358 0.00455 0.00491 0.00852 AFIX 43 H4 2 0.049291 0.779371 0.462700 11.00000 -1.20000 AFIX 0 C5 1 -0.150695 0.784090 0.555755 11.00000 0.03017 0.02313 = 0.02410 -0.00130 -0.00255 0.00867 C6 1 -0.219999 0.731304 0.640494 11.00000 0.02357 0.02362 = 0.02896 -0.00273 0.00316 0.00786 AFIX 43 H6 2 -0.325346 0.757411 0.663307 11.00000 -1.20000 AFIX 0 C6A 1 -0.138537 0.640188 0.693549 11.00000 0.02252 0.01978 = 0.02308 -0.00233 0.00318 0.00471 C7 1 -0.203515 0.586640 0.782165 11.00000 0.02221 0.02480 = 0.03394 -0.00038 0.01043 0.00642 AFIX 43 H7 2 -0.309236 0.611316 0.805668 11.00000 -1.20000 AFIX 0 C8 1 -0.119143 0.500625 0.834996 11.00000 0.02557 0.02530 = 0.03156 0.00413 0.01128 0.00576 AFIX 43 H8 2 -0.164064 0.468825 0.895295 11.00000 -1.20000 AFIX 0 C9 1 0.034362 0.459743 0.799366 11.00000 0.02111 0.01939 = 0.02406 0.00164 0.00377 0.00240 C9A 1 0.101745 0.508701 0.709999 11.00000 0.01975 0.01715 = 0.02134 0.00117 0.00409 0.00246 C9B 1 0.018183 0.600819 0.658595 11.00000 0.01987 0.01918 = 0.01988 -0.00191 0.00161 0.00312 O9 4 0.117327 0.377358 0.850297 11.00000 0.03037 0.02672 = 0.02977 0.01074 0.01333 0.01049 C10 1 -0.238101 0.884220 0.502847 11.00000 0.04365 0.03539 = 0.03490 0.00830 0.00240 0.02013 AFIX 137 H10A 2 -0.368325 0.874613 0.511901 11.00000 -1.50000 H10B 2 -0.232206 0.874355 0.425422 11.00000 -1.50000 H10C 2 -0.170524 0.968706 0.536866 11.00000 -1.50000 AFIX 0 O11 4 0.202307 0.186400 0.776118 11.00000 0.02703 0.02332 = 0.02306 0.00436 0.00170 0.00591 C11 1 0.208847 0.106602 0.850655 11.00000 0.01865 0.01862 = 0.02411 0.00325 0.00531 0.00751 C12 1 0.105386 -0.017815 0.826627 11.00000 0.02137 0.02128 = 0.02490 -0.00234 0.00068 0.00439 AFIX 43 H12 2 0.033519 -0.046854 0.756359 11.00000 -1.20000 AFIX 0 C13 1 0.108321 -0.097127 0.904653 11.00000 0.01857 0.02070 = 0.02630 -0.00054 0.00257 0.00352 AFIX 43 H13 2 0.036038 -0.180575 0.887347 11.00000 -1.20000 AFIX 0 C13A 1 0.215570 -0.059382 1.010803 11.00000 0.01730 0.01736 = 0.02474 0.00006 0.00526 0.00432 C14 1 0.217509 -0.137756 1.093041 11.00000 0.02087 0.01930 = 0.02835 0.00445 0.00851 0.00381 AFIX 43 H14 2 0.143607 -0.220785 1.078296 11.00000 -1.20000 AFIX 0 C15 1 0.325450 -0.096763 1.196151 11.00000 0.01997 0.02240 = 0.02600 0.00390 0.00623 0.00807 C16 1 0.441314 0.022022 1.216228 11.00000 0.02328 0.02426 = 0.02198 0.00209 0.00496 0.00839 AFIX 43 H16 2 0.519835 0.048110 1.284972 11.00000 -1.20000 AFIX 0 C16A 1 0.444448 0.104489 1.136459 11.00000 0.01863 0.01914 = 0.02200 -0.00220 0.00377 0.00542 C17 1 0.562032 0.226663 1.153588 11.00000 0.02103 0.01952 = 0.02354 -0.00385 0.00202 0.00399 AFIX 43 H17 2 0.645050 0.253230 1.220785 11.00000 -1.20000 AFIX 0 C18 1 0.558963 0.307373 1.075693 11.00000 0.02070 0.01761 = 0.02786 -0.00255 0.00604 0.00279 AFIX 43 H18 2 0.639198 0.388166 1.089357 11.00000 -1.20000 AFIX 0 C19 1 0.436972 0.269816 0.976174 11.00000 0.01968 0.01869 = 0.02487 0.00365 0.00669 0.00566 C19A 1 0.321771 0.148026 0.954130 11.00000 0.01693 0.01581 = 0.02367 -0.00044 0.00379 0.00451 C19B 1 0.326994 0.064854 1.033892 11.00000 0.01588 0.01941 = 0.02241 0.00022 0.00454 0.00437 O19 4 0.431248 0.349302 0.901838 11.00000 0.02711 0.01823 = 0.02673 0.00299 0.00328 0.00274 C20 1 0.317699 -0.181203 1.284067 11.00000 0.02893 0.02654 = 0.02760 0.00789 0.00656 0.00575 AFIX 137 H20A 2 0.381347 -0.132319 1.353757 11.00000 -1.50000 H20B 2 0.379128 -0.252629 1.267553 11.00000 -1.50000 H20C 2 0.187580 -0.213572 1.288062 11.00000 -1.50000 AFIX 0 HKLF 5 REM rh274_pb5Me20Be_0m-5 in P-1 REM R1 = 0.0516 for 4045 Fo > 4sig(Fo) and 0.0736 for all 5437 data REM 301 parameters refined using 0 restraints END WGHT 0.0785 0.0877 REM Highest difference peak 0.471, deepest hole -0.238, 1-sigma level 0.065 Q1 1 0.2606 0.0005 1.0258 11.00000 0.05 0.47 Q2 1 0.5087 0.1634 1.1459 11.00000 0.05 0.44 Q3 1 0.3703 -0.0406 1.1984 11.00000 0.05 0.42 Q4 1 0.2679 0.1170 0.9084 11.00000 0.05 0.40 Q5 1 0.3872 0.2000 0.9609 11.00000 0.05 0.39 Q6 1 0.1935 0.4985 0.6976 11.00000 0.05 0.38 Q7 1 0.3863 0.0850 1.0931 11.00000 0.05 0.38 Q8 1 -0.1766 0.6885 0.6607 11.00000 0.05 0.38 Q9 1 0.4331 0.0654 1.1768 11.00000 0.05 0.37 Q10 1 0.1557 0.0419 0.8401 11.00000 0.05 0.37 Q11 1 0.3302 -0.1413 1.2381 11.00000 0.05 0.36 Q12 1 0.0525 0.5473 0.6824 11.00000 0.05 0.35 Q13 1 -0.1467 0.7499 0.6033 11.00000 0.05 0.35 Q14 1 0.3335 0.0968 0.9899 11.00000 0.05 0.34 Q15 1 0.3621 0.2161 0.9792 11.00000 0.05 0.34 Q16 1 0.2330 0.2621 0.7940 11.00000 0.05 0.34 Q17 1 0.0607 0.7104 0.5588 11.00000 0.05 0.34 Q18 1 0.2969 0.4384 0.7046 11.00000 0.05 0.33 Q19 1 -0.1550 0.5346 0.7968 11.00000 0.05 0.33 Q20 1 0.2861 -0.1238 1.1468 11.00000 0.05 0.33 ; _shelx_res_checksum 92822 _shelx_hkl_file ; 1 0 0 171.867 2.57479 2 2 0 0 997.527 14.0365 2 2 0 0 910.843 30.9094 -1 -2 0 1 910.843 30.9094 2 3 0 0 328.843 5.66090 -1 -3 0 2 328.843 5.66090 2 4 0 0 4.92227 0.66770 2 5 0 0 48.8377 1.98357 -1 -5 0 3 48.8377 1.98357 2 6 0 0 360.393 7.34550 -1 -6 0 4 360.393 7.34550 2 7 0 0 14.8793 1.42300 2 8 0 0 51.4144 3.18647 -1 -8 0 5 51.4144 3.18647 2 10 0 0 -13.501 8.40903 -1 -10 0 6 -13.501 8.40903 2 -10 1 0 18.8045 7.78956 -1 -10 1 6 18.8045 7.78956 2 -9 1 0 38.8533 6.34874 -1 -9 1 5 38.8533 6.34874 2 -7 1 0 22.8389 2.66483 -1 -7 1 4 22.8389 2.66483 2 -6 1 0 3.40355 0.86083 2 -5 1 0 16.6739 1.67053 -1 -5 1 3 16.6739 1.67053 2 -4 1 0 164.411 3.26871 -1 -4 1 2 164.411 3.26871 2 -3 1 0 294.866 3.60670 2 -2 1 0 9999.99 123.344 -1 -2 1 1 9999.99 123.344 2 -1 1 0 76.7210 1.49840 2 0 1 0 187.818 2.27513 2 1 1 0 4413.55 76.7249 -1 -1 -1 1 4413.55 76.7249 2 2 1 0 336.996 5.03141 2 3 1 0 53.8667 2.13071 -1 -3 -1 2 53.8667 2.13071 2 4 1 0 658.653 10.9628 -1 -4 -1 3 658.653 10.9628 2 5 1 0 70.1770 1.59599 2 6 1 0 42.0849 2.30102 -1 -6 -1 4 42.0849 2.30102 2 7 1 0 67.3520 7.16212 -1 -7 -1 5 67.3520 7.16212 2 8 1 0 69.3830 5.05883 -1 -8 -1 5 69.3830 5.05883 2 9 1 0 53.6405 7.32310 -1 -9 -1 6 53.6405 7.32310 2 -10 2 0 46.3210 10.6827 -1 -10 2 6 46.3210 10.6827 2 -9 2 0 15.2727 2.18237 -1 -9 2 5 15.2727 2.18237 2 -7 2 0 11.7851 3.43197 -1 -7 2 4 11.7851 3.43197 2 -6 2 0 77.6468 2.40915 -1 -6 2 3 77.6468 2.40915 2 -5 2 0 25.9946 1.16484 2 -4 2 0 773.038 11.3676 -1 -4 2 2 773.038 11.3676 2 -3 2 0 35.0478 0.95915 2 -2 2 0 131.922 2.12119 2 -1 2 0 34.4697 0.74152 -1 -1 2 0 34.4697 0.74152 2 0 2 0 58.4945 0.95245 2 1 2 0 1082.74 12.5323 2 2 2 0 18.7446 1.69569 -1 -2 -2 2 18.7446 1.69569 2 3 2 0 207.372 3.20910 2 4 2 0 98.0319 2.23585 -1 -4 -2 3 98.0319 2.23585 2 5 2 0 329.615 6.57683 -1 -5 -2 4 329.615 6.57683 2 7 2 0 73.7653 3.64389 -1 -7 -2 5 73.7653 3.64389 2 -10 3 0 11.0872 9.91684 -1 -10 3 5 11.0872 9.91684 2 -9 3 0 21.0192 8.51244 -1 -9 3 5 21.0192 8.51244 2 -8 3 0 10.4627 1.95546 -1 -8 3 4 10.4627 1.95546 2 -7 3 0 171.945 4.00519 2 -6 3 0 156.329 4.53231 -1 -6 3 3 156.329 4.53231 2 -5 3 0 3.56076 1.26551 -1 -5 3 2 3.56076 1.26551 2 -4 3 0 75.5462 1.63202 2 -3 3 0 27.3173 1.34089 -1 -3 3 1 27.3173 1.34089 2 -2 3 0 73.7480 1.47154 2 -1 3 0 27.8437 0.68968 2 0 3 0 24.9548 0.83656 -1 0 -3 1 24.9548 0.83656 2 1 3 0 349.978 4.78494 2 2 3 0 1484.93 35.3388 -1 -2 -3 2 1484.93 35.3388 2 3 3 0 165.320 3.77918 -1 -3 -3 3 165.320 3.77918 2 4 3 0 3.40411 0.61599 2 5 3 0 4.88571 1.34329 -1 -5 -3 4 4.88571 1.34329 2 7 3 0 25.5497 4.53071 -1 -7 -3 5 25.5497 4.53071 2 8 3 0 6.41222 3.62544 -1 -8 -3 6 6.41222 3.62544 2 -10 4 0 154.144 6.78402 -1 -10 4 5 154.144 6.78402 2 -9 4 0 5.58346 7.88421 -1 -9 4 4 5.58346 7.88421 2 -8 4 0 14.1061 2.84075 -1 -8 4 4 14.1061 2.84075 2 -7 4 0 99.6245 3.32924 -1 -7 4 3 99.6245 3.32924 2 -6 4 0 92.7983 2.40706 2 -5 4 0 39.5052 2.01330 -1 -5 4 2 39.5052 2.01330 2 -3 4 0 2.00363 0.59814 2 -2 4 0 0.99159 0.56061 -1 -2 4 0 0.99159 0.56061 2 -1 4 0 0.80054 0.47343 2 0 4 0 477.826 6.46808 2 1 4 0 90.6725 1.64346 -1 -1 -4 2 90.6725 1.64346 2 2 4 0 1639.37 17.9875 2 3 4 0 146.053 2.18518 -1 -3 -4 3 146.053 2.18518 2 5 4 0 1.40141 0.94317 2 6 4 0 25.9969 1.70653 -1 -6 -4 5 25.9969 1.70653 2 8 4 0 8.16363 6.38882 -1 -8 -4 6 8.16363 6.38882 2 -10 5 0 117.615 12.8758 -1 -10 5 5 117.615 12.8758 2 -9 5 0 10.0739 2.32962 -1 -9 5 4 10.0739 2.32962 2 -8 5 0 3.72502 1.89548 2 -7 5 0 2.69835 2.38328 -1 -7 5 3 2.69835 2.38328 2 -6 5 0 254.746 5.29743 -1 -6 5 2 254.746 5.29743 2 -5 5 0 142.626 2.91117 2 -4 5 0 15.5762 1.53034 -1 -4 5 1 15.5762 1.53034 2 -3 5 0 62.1866 1.46454 2 -2 5 0 11.1028 0.74494 2 -1 5 0 326.047 4.04954 -1 1 -5 1 326.047 4.04954 2 0 5 0 26.6617 0.95348 2 1 5 0 289.250 5.72785 -1 -1 -5 2 289.250 5.72785 2 2 5 0 18.6898 1.46759 -1 -2 -5 3 18.6898 1.46759 2 3 5 0 30.7511 1.11225 2 4 5 0 14.7474 1.07546 -1 -4 -5 4 14.7474 1.07546 2 5 5 0 4.70888 1.10328 2 6 5 0 35.0379 3.31568 -1 -6 -5 5 35.0379 3.31568 2 7 5 0 7.57935 3.18526 -1 -7 -5 6 7.57935 3.18526 2 -9 6 0 22.3914 4.42854 -1 -9 6 4 22.3914 4.42854 2 -8 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3.23245 -1 2 -4 16 1.04487 3.23245 2 -1 4 16 2.65110 2.71297 2 0 4 16 22.5117 5.22545 -1 0 -4 17 22.5117 5.22545 2 1 4 16 31.2188 9.18761 -1 -1 -4 18 31.2188 9.18761 2 -5 5 16 -0.4056 2.38881 2 -4 5 16 -0.2166 4.19507 -1 4 -5 15 -0.2166 4.19507 2 -3 5 16 4.29870 11.0229 -1 3 -5 16 4.29870 11.0229 2 -2 5 16 1.28297 2.78630 2 -1 5 16 10.1959 5.78828 -1 1 -5 17 10.1959 5.78828 2 0 5 16 4.16426 3.73985 2 -4 6 16 2.97181 4.70236 2 -3 6 16 9.83519 8.21070 -1 3 -6 16 9.83519 8.21070 2 -2 6 16 14.8853 4.48329 2 -2 -7 17 -3.1436 2.33176 2 -1 -7 17 -7.4017 7.95927 -1 1 7 14 -7.4017 7.95927 2 -3 -6 17 9.62146 6.56180 -1 3 6 13 9.62146 6.56180 2 -2 -6 17 27.4293 5.42267 -1 2 6 14 27.4293 5.42267 2 -1 -6 17 -0.0416 2.66305 2 0 -6 17 16.8126 4.71469 -1 0 6 15 16.8126 4.71469 2 1 -6 17 4.72552 10.8915 -1 -1 6 16 4.72552 10.8915 2 -4 -5 17 62.5344 6.31269 -1 4 5 13 62.5344 6.31269 2 -3 -5 17 3.45367 2.30116 2 -2 -5 17 7.10134 4.34496 -1 2 5 14 7.10134 4.34496 2 -1 -5 17 34.7386 5.22396 -1 1 5 15 34.7386 5.22396 2 0 -5 17 16.1357 4.85526 2 1 -5 17 11.2853 4.10071 -1 -1 5 16 11.2853 4.10071 2 2 -5 17 5.21762 3.85506 2 -4 -4 17 42.1200 5.04720 -1 4 4 13 42.1200 5.04720 2 -3 -4 17 33.2432 4.35218 -1 3 4 14 33.2432 4.35218 2 -2 -4 17 11.9759 2.69011 2 -1 -4 17 6.34472 4.29607 -1 1 4 15 6.34472 4.29607 2 0 -4 17 21.1165 5.12638 -1 0 4 16 21.1165 5.12638 2 1 -4 17 43.7616 4.56670 2 2 -4 17 9.92109 4.51983 -1 -2 4 17 9.92109 4.51983 2 -4 -3 17 3.18962 2.65702 2 -3 -3 17 35.3380 4.76601 -1 3 3 14 35.3380 4.76601 2 -2 -3 17 65.1193 4.87265 -1 2 3 15 65.1193 4.87265 2 -1 -3 17 4.11141 2.48890 2 0 -3 17 16.0180 4.00077 -1 0 3 16 16.0180 4.00077 2 1 -3 17 8.34128 3.40087 2 2 -3 17 3.37618 3.66174 2 -5 -2 17 7.38969 5.47321 -1 5 2 13 7.38969 5.47321 2 -4 -2 17 97.8614 5.23586 -1 4 2 14 97.8614 5.23586 2 -3 -2 17 9.48437 2.39228 2 -2 -2 17 24.4137 3.99190 -1 2 2 15 24.4137 3.99190 2 -1 -2 17 10.5286 4.78644 -1 1 2 16 10.5286 4.78644 2 0 -2 17 1.06800 2.75054 2 1 -2 17 -5.1130 4.48625 -1 -1 2 17 -5.1130 4.48625 2 2 -2 17 -0.1532 3.31677 2 -5 -1 17 3.07788 2.11726 2 -4 -1 17 205.947 6.93073 -1 4 1 14 205.947 6.93073 2 -3 -1 17 136.085 5.92409 -1 3 1 15 136.085 5.92409 2 -2 -1 17 13.5446 2.52202 2 -1 -1 17 10.7936 4.27003 -1 1 1 16 10.7936 4.27003 2 0 -1 17 -1.8037 2.87111 2 1 -1 17 4.27005 3.35703 2 -5 0 17 44.2017 6.26538 -1 5 0 14 44.2017 6.26538 2 -4 0 17 1.63228 2.42822 2 -3 0 17 177.557 6.25366 -1 3 0 15 177.557 6.25366 2 -2 0 17 0.20447 5.43618 -1 2 0 16 0.20447 5.43618 2 -1 0 17 31.1660 4.38929 2 0 0 17 46.9469 6.13661 -1 0 0 17 46.9469 6.13661 2 1 0 17 -0.6149 3.21545 2 -5 1 17 -1.0307 5.97400 -1 5 -1 14 -1.0307 5.97400 2 -4 1 17 0.09937 5.03907 -1 4 -1 15 0.09937 5.03907 2 -3 1 17 5.24876 3.78616 2 -2 1 17 14.6476 4.60121 -1 2 -1 16 14.6476 4.60121 2 -1 1 17 -4.3396 3.43492 2 0 1 17 23.0777 4.52792 2 1 1 17 2.24900 6.17612 -1 -1 -1 18 2.24900 6.17612 2 -5 2 17 16.1622 3.50844 2 -4 2 17 54.5247 5.85117 -1 4 -2 15 54.5247 5.85117 2 -3 2 17 8.69908 5.64760 -1 3 -2 16 8.69908 5.64760 2 -2 2 17 16.9899 4.32023 2 -1 2 17 2.83135 3.41059 -1 1 -2 17 2.83135 3.41059 2 0 2 17 -0.8997 3.76908 2 1 2 17 5.99521 6.25598 -1 -1 -2 18 5.99521 6.25598 2 -5 3 17 1.35509 3.03442 2 -4 3 17 51.6427 3.99039 2 -3 3 17 -0.0533 4.26939 -1 3 -3 16 -0.0533 4.26939 2 -2 3 17 0.26282 3.86375 2 -1 3 17 4.86550 2.97441 2 0 3 17 10.6586 4.91073 -1 0 -3 18 10.6586 4.91073 2 -3 4 17 7.24115 3.96946 2 -2 4 17 1.67291 5.09788 -1 2 -4 17 1.67291 5.09788 2 -1 4 17 -3.3591 3.35138 2 -1 -5 18 1.80011 3.42393 2 -3 -4 18 281.571 17.9504 -1 3 4 15 281.571 17.9504 2 -3 -4 18 173.934 10.9211 2 -2 -4 18 4.55762 2.41397 2 -1 -4 18 45.6323 8.41164 -1 1 4 16 45.6323 8.41164 2 0 -4 18 2.38612 5.87815 2 -3 -3 18 72.9301 7.45153 -1 3 3 15 72.9301 7.45153 2 -2 -3 18 194.699 9.61750 -1 2 3 16 194.699 9.61750 2 -1 -3 18 8.83290 3.83140 2 0 -3 18 13.7005 6.53555 -1 0 3 17 13.7005 6.53555 2 -4 -2 18 43.7542 7.95901 2 -3 -2 18 20.1989 2.93468 2 -2 -2 18 4.48539 5.62480 -1 2 2 16 4.48539 5.62480 2 0 -2 18 2.69268 3.64715 2 -4 -1 18 60.3321 9.14094 -1 4 1 15 60.3321 9.14094 2 -3 -1 18 7.95186 5.99924 -1 3 1 16 7.95186 5.99924 2 -2 -1 18 -2.4412 3.83332 2 -1 -1 18 -8.6454 8.18020 -1 1 1 17 -8.6454 8.18020 2 0 -1 18 1.38728 3.50214 2 -4 0 18 0.43382 2.28223 2 -3 0 18 19.4120 10.6276 -1 3 0 16 19.4120 10.6276 2 -1 0 18 5.91405 5.25778 2 -3 1 18 4.46562 6.71590 2 -2 1 18 9.14555 8.71451 -1 2 -1 17 9.14555 8.71451 2 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 62084 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 B1 B 0.2726(3) 0.3239(2) 0.81173(17) 0.0230(4) Uani 1 1 d . . O1 O 0.33550(18) 0.38082(12) 0.72053(10) 0.0246(3) Uani 1 1 d . . C1 C 0.2562(2) 0.46854(16) 0.67450(14) 0.0206(4) Uani 1 1 d . . C2 C 0.3289(3) 0.52278(18) 0.59055(14) 0.0239(4) Uani 1 1 d . . H2 H 0.4350 0.4974 0.5681 0.029 Uiso 1 1 calc R U C3 C 0.2490(3) 0.61226(18) 0.54028(15) 0.0261(4) Uani 1 1 d . . H3 H 0.3008 0.6475 0.4833 0.031 Uiso 1 1 calc R U C3A C 0.0904(3) 0.65342(17) 0.57142(14) 0.0230(4) Uani 1 1 d . . C4 C 0.0027(3) 0.74435(18) 0.52130(15) 0.0263(4) Uani 1 1 d . . H4 H 0.0493 0.7794 0.4627 0.032 Uiso 1 1 calc R U C5 C -0.1507(3) 0.78409(18) 0.55576(15) 0.0265(4) Uani 1 1 d . . C6 C -0.2200(3) 0.73130(17) 0.64049(15) 0.0256(4) Uani 1 1 d . . H6 H -0.3253 0.7574 0.6633 0.031 Uiso 1 1 calc R U C6A C -0.1385(2) 0.64019(17) 0.69355(14) 0.0222(4) Uani 1 1 d . . C7 C -0.2035(3) 0.58664(18) 0.78216(16) 0.0265(4) Uani 1 1 d . . H7 H -0.3092 0.6113 0.8057 0.032 Uiso 1 1 calc R U C8 C -0.1191(3) 0.50063(18) 0.83500(16) 0.0267(4) Uani 1 1 d . . H8 H -0.1641 0.4688 0.8953 0.032 Uiso 1 1 calc R U C9 C 0.0344(2) 0.45974(17) 0.79937(14) 0.0218(4) Uani 1 1 d . . C9A C 0.1017(2) 0.50870(16) 0.71000(14) 0.0196(3) Uani 1 1 d . . C9B C 0.0182(2) 0.60082(16) 0.65860(14) 0.0203(3) Uani 1 1 d . . O9 O 0.11733(19) 0.37736(12) 0.85030(11) 0.0270(3) Uani 1 1 d . . C10 C -0.2381(3) 0.8842(2) 0.50285(17) 0.0367(5) Uani 1 1 d . . H10A H -0.3683 0.8746 0.5119 0.055 Uiso 1 1 calc R U H10B H -0.2322 0.8744 0.4254 0.055 Uiso 1 1 calc R U H10C H -0.1705 0.9687 0.5369 0.055 Uiso 1 1 calc R U O11 O 0.20231(18) 0.18640(12) 0.77612(10) 0.0246(3) Uani 1 1 d . . C11 C 0.2088(2) 0.10660(16) 0.85066(14) 0.0198(3) Uani 1 1 d . . C12 C 0.1054(2) -0.01782(17) 0.82663(15) 0.0233(4) Uani 1 1 d . . H12 H 0.0335 -0.0469 0.7564 0.028 Uiso 1 1 calc R U C13 C 0.1083(2) -0.09713(17) 0.90465(14) 0.0223(4) Uani 1 1 d . . H13 H 0.0360 -0.1806 0.8873 0.027 Uiso 1 1 calc R U C13A C 0.2156(2) -0.05938(16) 1.01080(14) 0.0197(3) Uani 1 1 d . . C14 C 0.2175(3) -0.13776(17) 1.09304(15) 0.0223(4) Uani 1 1 d . . H14 H 0.1436 -0.2208 1.0783 0.027 Uiso 1 1 calc R U C15 C 0.3255(2) -0.09676(17) 1.19615(15) 0.0220(4) Uani 1 1 d . . C16 C 0.4413(3) 0.02202(17) 1.21623(15) 0.0227(4) Uani 1 1 d . . H16 H 0.5198 0.0481 1.2850 0.027 Uiso 1 1 calc R U C16A C 0.4444(2) 0.10449(16) 1.13646(14) 0.0201(4) Uani 1 1 d . . C17 C 0.5620(3) 0.22666(17) 1.15359(14) 0.0221(4) Uani 1 1 d . . H17 H 0.6451 0.2532 1.2208 0.026 Uiso 1 1 calc R U C18 C 0.5590(2) 0.30737(17) 1.07569(15) 0.0224(4) Uani 1 1 d . . H18 H 0.6392 0.3882 1.0894 0.027 Uiso 1 1 calc R U C19 C 0.4370(2) 0.26982(17) 0.97617(14) 0.0205(4) Uani 1 1 d . . C19A C 0.3218(2) 0.14803(16) 0.95413(14) 0.0188(3) Uani 1 1 d . . C19B C 0.3270(2) 0.06485(16) 1.03389(14) 0.0192(3) Uani 1 1 d . . O19 O 0.43125(18) 0.34930(12) 0.90184(10) 0.0244(3) Uani 1 1 d . . C20 C 0.3177(3) -0.18120(19) 1.28407(15) 0.0272(4) Uani 1 1 d . . H20A H 0.3813 -0.1323 1.3538 0.041 Uiso 1 1 calc R U H20B H 0.3791 -0.2526 1.2676 0.041 Uiso 1 1 calc R U H20C H 0.1876 -0.2136 1.2881 0.041 Uiso 1 1 calc R U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B1 0.0238(10) 0.0210(10) 0.0260(10) 0.0048(8) 0.0067(8) 0.0060(8) O1 0.0255(7) 0.0253(7) 0.0280(7) 0.0076(5) 0.0102(6) 0.0108(5) C1 0.0209(9) 0.0177(8) 0.0228(8) 0.0009(7) 0.0028(7) 0.0043(7) C2 0.0230(9) 0.0264(10) 0.0245(8) 0.0034(7) 0.0078(7) 0.0077(7) C3 0.0281(10) 0.0292(10) 0.0235(9) 0.0047(8) 0.0103(8) 0.0064(8) C3A 0.0258(9) 0.0215(9) 0.0215(9) 0.0017(7) 0.0031(7) 0.0055(7) C4 0.0318(10) 0.0250(9) 0.0236(9) 0.0046(7) 0.0049(7) 0.0085(8) C5 0.0302(10) 0.0231(9) 0.0241(9) -0.0013(7) -0.0026(7) 0.0087(8) C6 0.0236(9) 0.0236(9) 0.0290(9) -0.0027(8) 0.0032(7) 0.0079(8) C6A 0.0225(9) 0.0198(8) 0.0231(8) -0.0023(7) 0.0032(7) 0.0047(7) C7 0.0222(9) 0.0248(9) 0.0339(10) -0.0004(8) 0.0104(8) 0.0064(7) C8 0.0256(10) 0.0253(10) 0.0316(10) 0.0041(8) 0.0113(8) 0.0058(7) C9 0.0211(8) 0.0194(8) 0.0241(9) 0.0016(7) 0.0038(7) 0.0024(7) C9A 0.0198(8) 0.0172(8) 0.0213(8) 0.0012(6) 0.0041(7) 0.0025(6) C9B 0.0199(8) 0.0192(8) 0.0199(8) -0.0019(7) 0.0016(6) 0.0031(7) O9 0.0304(7) 0.0267(7) 0.0298(7) 0.0107(6) 0.0133(6) 0.0105(6) C10 0.0436(13) 0.0354(12) 0.0349(11) 0.0083(9) 0.0024(10) 0.0201(10) O11 0.0270(7) 0.0233(7) 0.0231(6) 0.0044(5) 0.0017(5) 0.0059(5) C11 0.0187(8) 0.0186(8) 0.0241(9) 0.0032(7) 0.0053(7) 0.0075(7) C12 0.0214(9) 0.0213(9) 0.0249(9) -0.0023(7) 0.0007(7) 0.0044(7) C13 0.0186(8) 0.0207(9) 0.0263(9) -0.0005(7) 0.0026(7) 0.0035(7) C13A 0.0173(8) 0.0174(8) 0.0247(8) 0.0001(7) 0.0053(6) 0.0043(6) C14 0.0209(9) 0.0193(9) 0.0284(9) 0.0044(7) 0.0085(7) 0.0038(7) C15 0.0200(8) 0.0224(9) 0.0260(9) 0.0039(7) 0.0062(7) 0.0081(7) C16 0.0233(9) 0.0243(9) 0.0220(8) 0.0021(7) 0.0050(7) 0.0084(7) C16A 0.0186(8) 0.0191(8) 0.0220(8) -0.0022(7) 0.0038(6) 0.0054(7) C17 0.0210(8) 0.0195(9) 0.0235(8) -0.0039(7) 0.0020(7) 0.0040(7) C18 0.0207(8) 0.0176(8) 0.0279(9) -0.0025(7) 0.0060(7) 0.0028(7) C19 0.0197(8) 0.0187(8) 0.0249(9) 0.0036(7) 0.0067(7) 0.0057(7) C19A 0.0169(8) 0.0158(8) 0.0237(8) -0.0004(6) 0.0038(6) 0.0045(6) C19B 0.0159(8) 0.0194(8) 0.0224(8) 0.0002(7) 0.0045(7) 0.0044(7) O19 0.0271(7) 0.0182(6) 0.0267(6) 0.0030(5) 0.0033(5) 0.0027(5) C20 0.0289(10) 0.0265(10) 0.0276(9) 0.0079(8) 0.0066(8) 0.0058(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 O1 B1 O19 107.42(15) O1 B1 O11 108.13(15) O19 B1 O11 112.89(15) O1 B1 O9 113.66(15) O19 B1 O9 107.75(15) O11 B1 O9 107.11(15) C1 O1 B1 122.47(14) O1 C1 C2 119.28(15) O1 C1 C9A 121.06(15) C2 C1 C9A 119.66(16) C3 C2 C1 120.80(16) C3 C2 H2 119.6 C1 C2 H2 119.6 C2 C3 C3A 121.56(17) C2 C3 H3 119.2 C3A C3 H3 119.2 C4 C3A C3 123.44(17) C4 C3A C9B 118.60(16) C3 C3A C9B 117.95(16) C5 C4 C3A 121.66(17) C5 C4 H4 119.2 C3A C4 H4 119.2 C6 C5 C4 119.00(17) C6 C5 C10 120.48(18) C4 C5 C10 120.52(18) C5 C6 C6A 121.90(17) C5 C6 H6 119.0 C6A C6 H6 119.1 C6 C6A C9B 118.81(16) C6 C6A C7 123.22(16) C9B C6A C7 117.95(16) C8 C7 C6A 122.47(16) C8 C7 H7 118.8 C6A C7 H7 118.8 C7 C8 C9 119.71(17) C7 C8 H8 120.1 C9 C8 H8 120.1 O9 C9 C8 120.10(16) O9 C9 C9A 120.11(15) C8 C9 C9A 119.78(16) C1 C9A C9B 119.95(15) C1 C9A C9 119.93(16) C9B C9A C9 120.09(15) C9A C9B C6A 119.93(16) C9A C9B C3A 120.04(16) C6A C9B C3A 120.02(16) C9 O9 B1 122.49(14) C5 C10 H10A 109.5 C5 C10 H10B 109.5 H10A C10 H10B 109.5 C5 C10 H10C 109.5 H10A C10 H10C 109.5 H10B C10 H10C 109.5 C11 O11 B1 118.57(14) O11 C11 C12 120.40(16) O11 C11 C19A 119.65(15) C12 C11 C19A 119.96(16) C13 C12 C11 119.84(17) C13 C12 H12 120.1 C11 C12 H12 120.1 C12 C13 C13A 122.52(17) C12 C13 H13 118.7 C13A C13 H13 118.7 C14 C13A C13 123.65(16) C14 C13A C19B 118.63(16) C13 C13A C19B 117.73(16) C15 C14 C13A 121.68(17) C15 C14 H14 119.2 C13A C14 H14 119.2 C16 C15 C14 119.28(16) C16 C15 C20 120.43(17) C14 C15 C20 120.29(16) C15 C16 C16A 121.21(17) C15 C16 H16 119.4 C16A C16 H16 119.4 C16 C16A C19B 119.11(16) C16 C16A C17 122.94(16) C19B C16A C17 117.95(16) C18 C17 C16A 122.02(17) C18 C17 H17 119.0 C16A C17 H17 119.0 C17 C18 C19 119.74(16) C17 C18 H18 120.1 C19 C18 H18 120.1 O19 C19 C18 119.62(16) O19 C19 C19A 120.07(16) C18 C19 C19A 120.31(16) C19 C19A C19B 119.73(16) C19 C19A C11 120.23(16) C19B C19A C11 119.95(15) C19A C19B C16A 120.15(15) C19A C19B C13A 119.92(16) C16A C19B C13A 119.92(16) C19 O19 B1 118.69(15) C15 C20 H20A 109.5 C15 C20 H20B 109.5 H20A C20 H20B 109.5 C15 C20 H20C 109.5 H20A C20 H20C 109.5 H20B C20 H20C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance B1 O1 1.462(2) B1 O19 1.466(3) B1 O11 1.481(2) B1 O9 1.498(2) O1 C1 1.330(2) C1 C2 1.399(2) C1 C9A 1.412(2) C2 C3 1.372(3) C2 H2 0.9500 C3 C3A 1.423(3) C3 H3 0.9500 C3A C4 1.413(3) C3A C9B 1.425(2) C4 C5 1.398(3) C4 H4 0.9500 C5 C6 1.390(3) C5 C10 1.509(3) C6 C6A 1.409(3) C6 H6 0.9500 C6A C9B 1.421(2) C6A C7 1.423(3) C7 C8 1.373(3) C7 H7 0.9500 C8 C9 1.409(2) C8 H8 0.9500 C9 O9 1.325(2) C9 C9A 1.418(2) C9A C9B 1.415(2) C10 H10A 0.9800 C10 H10B 0.9800 C10 H10C 0.9800 O11 C11 1.338(2) C11 C12 1.404(2) C11 C19A 1.417(2) C12 C13 1.368(3) C12 H12 0.9500 C13 C13A 1.424(2) C13 H13 0.9500 C13A C14 1.403(2) C13A C19B 1.424(2) C14 C15 1.398(3) C14 H14 0.9500 C15 C16 1.390(3) C15 C20 1.507(3) C16 C16A 1.410(2) C16 H16 0.9500 C16A C19B 1.419(2) C16A C17 1.426(2) C17 C18 1.378(3) C17 H17 0.9500 C18 C19 1.402(2) C18 H18 0.9500 C19 O19 1.334(2) C19 C19A 1.414(2) C19A C19B 1.415(2) C20 H20A 0.9800 C20 H20B 0.9800 C20 H20C 0.9800 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion O19 B1 O1 C1 -121.42(17) O11 B1 O1 C1 116.46(17) O9 B1 O1 C1 -2.3(3) B1 O1 C1 C2 177.27(17) B1 O1 C1 C9A -1.9(3) O1 C1 C2 C3 179.11(18) C9A C1 C2 C3 -1.7(3) C1 C2 C3 C3A 0.2(3) C2 C3 C3A C4 -179.42(19) C2 C3 C3A C9B 1.3(3) C3 C3A C4 C5 -178.72(19) C9B C3A C4 C5 0.5(3) C3A C4 C5 C6 -0.9(3) C3A C4 C5 C10 178.20(19) C4 C5 C6 C6A 0.9(3) C10 C5 C6 C6A -178.26(18) C5 C6 C6A C9B -0.4(3) C5 C6 C6A C7 178.47(18) C6 C6A C7 C8 -178.07(19) C9B C6A C7 C8 0.8(3) C6A C7 C8 C9 -1.9(3) C7 C8 C9 O9 179.58(18) C7 C8 C9 C9A 0.7(3) O1 C1 C9A C9B -179.07(16) C2 C1 C9A C9B 1.8(3) O1 C1 C9A C9 3.0(3) C2 C1 C9A C9 -176.18(17) O9 C9 C9A C1 0.7(3) C8 C9 C9A C1 179.62(17) O9 C9 C9A C9B -177.25(16) C8 C9 C9A C9B 1.7(3) C1 C9A C9B C6A 179.30(17) C9 C9A C9B C6A -2.7(3) C1 C9A C9B C3A -0.3(3) C9 C9A C9B C3A 177.66(17) C6 C6A C9B C9A -179.52(17) C7 C6A C9B C9A 1.5(3) C6 C6A C9B C3A 0.1(3) C7 C6A C9B C3A -178.90(17) C4 C3A C9B C9A 179.47(17) C3 C3A C9B C9A -1.2(3) C4 C3A C9B C6A -0.1(3) C3 C3A C9B C6A 179.18(17) C8 C9 O9 B1 175.79(18) C9A C9 O9 B1 -5.3(3) O1 B1 O9 C9 6.0(3) O19 B1 O9 C9 124.94(17) O11 B1 O9 C9 -113.34(18) O1 B1 O11 C11 152.96(15) O19 B1 O11 C11 34.3(2) O9 B1 O11 C11 -84.18(18) B1 O11 C11 C12 164.64(15) B1 O11 C11 C19A -15.7(2) O11 C11 C12 C13 -177.81(16) C19A C11 C12 C13 2.5(3) C11 C12 C13 C13A -0.9(3) C12 C13 C13A C14 178.40(17) C12 C13 C13A C19B -1.8(2) C13 C13A C14 C15 179.84(16) C19B C13A C14 C15 0.0(3) C13A C14 C15 C16 -3.4(3) C13A C14 C15 C20 177.26(17) C14 C15 C16 C16A 3.5(3) C20 C15 C16 C16A -177.24(16) C15 C16 C16A C19B -0.1(2) C15 C16 C16A C17 -179.59(16) C16 C16A C17 C18 -178.02(17) C19B C16A C17 C18 2.5(3) C16A C17 C18 C19 0.2(3) C17 C18 C19 O19 178.47(16) C17 C18 C19 C19A -2.1(2) O19 C19 C19A C19B -179.23(15) C18 C19 C19A C19B 1.4(2) O19 C19 C19A C11 4.2(2) C18 C19 C19A C11 -175.26(15) O11 C11 C19A C19 -4.4(2) C12 C11 C19A C19 175.24(16) O11 C11 C19A C19B 178.97(15) C12 C11 C19A C19B -1.4(2) C19 C19A C19B C16A 1.3(2) C11 C19A C19B C16A 177.97(15) C19 C19A C19B C13A -178.01(15) C11 C19A C19B C13A -1.4(2) C16 C16A C19B C19A 177.29(16) C17 C16A C19B C19A -3.2(2) C16 C16A C19B C13A -3.4(2) C17 C16A C19B C13A 176.17(15) C14 C13A C19B C19A -177.27(16) C13 C13A C19B C19A 2.9(2) C14 C13A C19B C16A 3.4(2) C13 C13A C19B C16A -176.45(15) C18 C19 O19 B1 -164.13(15) C19A C19 O19 B1 16.5(2) O1 B1 O19 C19 -153.71(14) O11 B1 O19 C19 -34.6(2) O9 B1 O19 C19 83.47(18)