#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176760 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/80/2018048.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2018048 loop_ _publ_author_name 'Beheshti, Azizolla' 'Clegg, William' 'Ebrahimi Filoori, Nahid' 'Russo, Luca' _publ_section_title ; Two polymorphs of tetraethylammonium [hydrogen tris(3,5-dimethylpyrazolyl)borato]di-\m~2~-sulfido-disulfido(\h^2^-tetrasulfido)ditungsten(V) with Z' = 1 and 2 ; _journal_coeditor_code BI3009 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m149 _journal_page_last m153 _journal_paper_doi 10.1107/S0108270111013035 _journal_volume 67 _journal_year 2011 _chemical_formula_iupac '(C8 H20 N) [W2 S4 (S)4 (C15 H22 B N6)]' _chemical_formula_moiety 'C8 H20 N +, C15 H22 B N6 S8 W2 -' _chemical_formula_sum 'C23 H42 B N7 S8 W2' _chemical_formula_weight 1051.63 _chemical_name_systematic ; tetraethylammonium [hydrogen tris(3,5-dimethylpyrazolyl)borato]di-\m~2~-sulfido-disulfido(\h^2^- tetrasulfido)ditungsten(V) ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 104.878(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.5173(2) _cell_length_b 17.5635(3) _cell_length_c 19.4889(4) _cell_measurement_reflns_used 11017 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 28.54 _cell_measurement_theta_min 2.79 _cell_volume 3479.31(12) _computing_cell_refinement 'CrysAlisPro (Oxford Diffraction, 2009)' _computing_data_collection 'CrysAlisPro (Oxford Diffraction, 2009)' _computing_data_reduction 'CrysAlisPro (Oxford Diffraction, 2009)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL and local programs' _computing_structure_refinement 'SHELXTL (Sheldrick, 2008)' _computing_structure_solution 'SHELXTL (Sheldrick, 2008)' _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 10.3968 _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.821 _diffrn_measurement_device_type 'Oxford Diffraction Gemini A Ultra diffractometer' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator none _diffrn_radiation_source 'sealed tube with Enhance optics' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0248 _diffrn_reflns_av_sigmaI/netI 0.0376 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 17702 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 28.62 _diffrn_reflns_theta_min 2.80 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 7.115 _exptl_absorpt_correction_T_max 0.600 _exptl_absorpt_correction_T_min 0.210 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(CrysAlisPro; Oxford Diffraction, 2009)' _exptl_crystal_colour 'intense orange' _exptl_crystal_density_diffrn 2.008 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 2040 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.08 _refine_diff_density_max 2.981 _refine_diff_density_min -1.864 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_hydrogen_treatment geom _refine_ls_matrix_type full _refine_ls_number_parameters 383 _refine_ls_number_reflns 7333 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.090 _refine_ls_R_factor_all 0.0501 _refine_ls_R_factor_gt 0.0364 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+6.0205P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0944 _refine_ls_wR_factor_ref 0.0977 _reflns_number_gt 5814 _reflns_number_total 7333 _reflns_threshold_expression I>2\s(I) _cod_data_source_file bi3009.cif _cod_data_source_block 1 _cod_original_cell_volume 3479.31(11) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2018048 _cod_database_fobs_code 2018048 #BEGIN Tags that were not found in dictionaries: _iucr_refine_instruction_details ; TITL ab88 in P2(1)/n CELL 0.71073 10.5173 17.5635 19.4889 90.000 104.878 90.000 ZERR 4.00 0.0002 0.0003 0.0004 0.000 0.002 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H B N S W UNIT 92 168 4 28 32 8 TEMP -123 ACTA 50 SIZE 0.32 0.24 0.08 CONF L.S. 4 BOND $H FMAP 2 PLAN 20 REM EXTI 0.000000 WGHT 0.054300 6.020500 FVAR 0.09597 W1 6 0.516320 0.731946 0.091792 11.00000 0.02621 0.01919 = 0.01782 -0.00217 0.00801 -0.00071 W2 6 0.354620 0.822902 0.156258 11.00000 0.02558 0.02424 = 0.02436 -0.00499 0.00971 -0.00190 S1 5 0.366627 0.708374 -0.002786 11.00000 0.03604 0.03285 = 0.02790 -0.00602 0.00490 -0.00383 S2 5 0.424330 0.698783 0.183953 11.00000 0.04025 0.02386 = 0.02352 -0.00188 0.01374 -0.00384 S3 5 0.515136 0.864016 0.101024 11.00000 0.03179 0.02114 = 0.02717 -0.00176 0.01351 -0.00040 S4 5 0.172425 0.819051 0.081271 11.00000 0.04856 0.05462 = 0.03853 -0.00230 0.01128 0.00257 S5 5 0.306845 0.798761 0.269355 11.00000 0.04988 0.06910 = 0.03174 -0.00398 0.01889 0.00251 S6 5 0.197595 0.887764 0.286702 11.00000 0.06047 0.05393 = 0.05790 -0.00519 0.02660 -0.00194 S7 5 0.329200 0.970154 0.289463 11.00000 0.05633 0.07014 = 0.05877 -0.01217 0.02926 0.00198 S8 5 0.393123 0.950917 0.199028 11.00000 0.04366 0.03033 = 0.04891 -0.01283 0.01665 -0.00479 N1 4 0.700167 0.586673 0.094951 11.00000 0.02669 0.02321 = 0.01884 -0.00319 0.00373 0.00187 N2 4 0.576424 0.609741 0.097276 11.00000 0.03312 0.01996 = 0.02170 -0.00042 0.01094 -0.00286 N3 4 0.766858 0.700199 0.034183 11.00000 0.02638 0.01909 = 0.02484 0.00075 0.00979 0.00293 N4 4 0.661244 0.748618 0.026951 11.00000 0.02907 0.01993 = 0.02406 -0.00008 0.01348 0.00496 N5 4 0.821969 0.692806 0.166466 11.00000 0.02631 0.02255 = 0.02221 0.00152 0.00556 -0.00079 N6 4 0.718503 0.735226 0.177483 11.00000 0.03110 0.01835 = 0.01683 -0.00362 0.00641 -0.00293 N7 4 0.606579 0.533772 0.363096 11.00000 0.05114 0.03914 = 0.02677 -0.00753 0.01616 -0.01020 B 3 0.806814 0.646262 0.098885 11.00000 0.02897 0.01934 = 0.02522 -0.00126 0.00527 0.00070 HB 2 0.894110 0.621243 0.107397 11.00000 -1.50000 C1 1 0.504736 0.542735 0.094536 11.00000 0.04341 0.01851 = 0.02307 0.00038 0.01081 -0.00853 C2 1 0.584771 0.481558 0.091318 11.00000 0.04485 0.02095 = 0.02296 0.00067 0.01179 -0.00382 AFIX 43 H2 2 0.560392 0.429357 0.089099 11.00000 -1.20000 AFIX 0 C3 1 0.707809 0.510529 0.091926 11.00000 0.04045 0.01969 = 0.01952 -0.00520 0.00500 -0.00286 C4 1 0.362968 0.541361 0.093404 11.00000 0.04222 0.02969 = 0.03765 -0.00416 0.01573 -0.00697 AFIX 137 H4A 2 0.326612 0.490830 0.078607 11.00000 -1.50000 H4B 2 0.315765 0.579695 0.059863 11.00000 -1.50000 H4C 2 0.353014 0.552653 0.140995 11.00000 -1.50000 AFIX 0 C5 1 0.831639 0.468940 0.090894 11.00000 0.04417 0.02055 = 0.04163 -0.00347 0.01424 0.00281 AFIX 137 H5A 2 0.868849 0.490577 0.053959 11.00000 -1.50000 H5B 2 0.811798 0.414940 0.080853 11.00000 -1.50000 H5C 2 0.895290 0.474093 0.137196 11.00000 -1.50000 AFIX 0 C6 1 0.655619 0.789796 -0.032129 11.00000 0.03331 0.02810 = 0.01898 0.00163 0.01101 0.00761 C7 1 0.756023 0.767914 -0.061387 11.00000 0.04098 0.04118 = 0.02353 0.00295 0.01875 0.00092 AFIX 43 H7 2 0.774189 0.787840 -0.103185 11.00000 -1.20000 AFIX 0 C8 1 0.824814 0.711717 -0.018459 11.00000 0.03272 0.03258 = 0.02199 -0.00125 0.01620 0.00295 C9 1 0.552749 0.849718 -0.060994 11.00000 0.04981 0.04466 = 0.02989 0.01436 0.01549 0.01241 AFIX 137 H9A 2 0.466360 0.831190 -0.058145 11.00000 -1.50000 H9B 2 0.550659 0.860399 -0.110626 11.00000 -1.50000 H9C 2 0.574493 0.896437 -0.032936 11.00000 -1.50000 AFIX 0 C10 1 0.943227 0.667135 -0.025820 11.00000 0.04244 0.04486 = 0.04157 0.00078 0.02786 0.01077 AFIX 137 H10A 2 1.020306 0.682135 0.011873 11.00000 -1.50000 H10B 2 0.959531 0.677724 -0.072194 11.00000 -1.50000 H10C 2 0.926758 0.612587 -0.021919 11.00000 -1.50000 AFIX 0 C11 1 0.765599 0.769632 0.241014 11.00000 0.03138 0.02665 = 0.02681 -0.00098 0.00613 -0.00384 C12 1 0.895406 0.750647 0.269473 11.00000 0.04356 0.02999 = 0.02219 -0.00359 0.00161 -0.00796 AFIX 43 H12 2 0.950469 0.767664 0.313382 11.00000 -1.20000 AFIX 0 C13 1 0.930079 0.701523 0.221132 11.00000 0.03763 0.01800 = 0.02875 0.00777 0.00112 -0.00038 C14 1 0.688725 0.824645 0.274016 11.00000 0.05366 0.03529 = 0.02420 -0.01285 0.00961 -0.00335 AFIX 137 H14A 2 0.670138 0.870828 0.244939 11.00000 -1.50000 H14B 2 0.740279 0.837930 0.321930 11.00000 -1.50000 H14C 2 0.605731 0.800977 0.276655 11.00000 -1.50000 AFIX 0 C15 1 1.057002 0.661830 0.225183 11.00000 0.03284 0.04409 = 0.04223 -0.00114 0.00144 0.00321 AFIX 137 H15A 2 1.044094 0.606690 0.227121 11.00000 -1.50000 H15B 2 1.122699 0.678302 0.267963 11.00000 -1.50000 H15C 2 1.087693 0.674392 0.183131 11.00000 -1.50000 AFIX 0 C16 1 0.660841 0.464025 0.402263 11.00000 0.05716 0.05966 = 0.04828 0.01465 0.02736 0.01522 AFIX 23 H16A 2 0.642705 0.466194 0.449622 11.00000 -1.20000 H16B 2 0.757588 0.465035 0.409884 11.00000 -1.20000 AFIX 0 C17 1 0.610653 0.387619 0.368421 11.00000 0.06802 0.03334 = 0.08874 -0.00300 0.01821 0.01073 AFIX 137 H17A 2 0.516882 0.382427 0.366139 11.00000 -1.50000 H17B 2 0.659728 0.346168 0.397083 11.00000 -1.50000 H17C 2 0.623167 0.385269 0.320340 11.00000 -1.50000 AFIX 0 C18 1 0.665060 0.600536 0.405851 11.00000 0.04313 0.05955 = 0.03741 -0.00812 0.01228 -0.00479 AFIX 23 H18A 2 0.761320 0.599524 0.411510 11.00000 -1.20000 H18B 2 0.650066 0.595322 0.453746 11.00000 -1.20000 AFIX 0 C19 1 0.613890 0.676921 0.376421 11.00000 0.09113 0.04390 = 0.05654 -0.01055 0.01730 -0.00674 AFIX 137 H19A 2 0.632554 0.684349 0.330130 11.00000 -1.50000 H19B 2 0.657087 0.717064 0.409094 11.00000 -1.50000 H19C 2 0.518671 0.679144 0.370855 11.00000 -1.50000 AFIX 0 C20 1 0.457278 0.537154 0.347252 11.00000 0.04339 0.04174 = 0.05372 -0.00554 0.00750 0.00777 AFIX 23 H20A 2 0.426439 0.583434 0.318850 11.00000 -1.20000 H20B 2 0.420268 0.492565 0.317770 11.00000 -1.20000 AFIX 0 C21 1 0.403144 0.538163 0.412377 11.00000 0.04729 0.05818 = 0.07770 -0.01643 0.02865 -0.00639 AFIX 137 H21A 2 0.429572 0.491496 0.439909 11.00000 -1.50000 H21B 2 0.306918 0.541167 0.397483 11.00000 -1.50000 H21C 2 0.438010 0.582479 0.441762 11.00000 -1.50000 AFIX 0 C22 1 0.634237 0.536788 0.289191 11.00000 0.06184 0.04529 = 0.03019 0.00333 0.00993 0.00537 AFIX 23 H22A 2 0.595634 0.490716 0.262603 11.00000 -1.20000 H22B 2 0.587301 0.581352 0.263498 11.00000 -1.20000 AFIX 0 C23 1 0.773364 0.541661 0.287321 11.00000 0.06655 0.04937 = 0.05613 -0.00968 0.03715 -0.01420 AFIX 137 H23A 2 0.812152 0.588587 0.310886 11.00000 -1.50000 H23B 2 0.778807 0.542000 0.237871 11.00000 -1.50000 H23C 2 0.821540 0.497632 0.311965 11.00000 -1.50000 HKLF 4 REM ab88 in P2(1)/n REM R1 = 0.0364 for 5814 Fo > 4sig(Fo) and 0.0501 for all 7333 data REM 383 parameters refined using 0 restraints END WGHT 0.0536 7.2773 REM Highest difference peak 2.981, deepest hole -1.864, 1-sigma level 0.178 Q1 1 0.2987 0.8574 0.2625 11.00000 0.05 2.98 Q2 1 0.3367 0.8242 0.1126 11.00000 0.05 2.47 Q3 1 0.2940 0.9185 0.2794 11.00000 0.05 2.15 Q4 1 0.3289 0.8576 0.1327 11.00000 0.05 1.77 Q5 1 0.4717 0.6981 0.0861 11.00000 0.05 1.46 Q6 1 0.4596 0.7594 0.0798 11.00000 0.05 1.22 Q7 1 0.3630 0.9418 0.2367 11.00000 0.05 1.20 Q8 1 0.4317 0.7255 0.0454 11.00000 0.05 1.13 Q9 1 0.2685 0.8010 0.1248 11.00000 0.05 0.94 Q10 1 0.7641 0.5407 0.3474 11.00000 0.05 0.88 Q11 1 0.2597 0.9917 0.2431 11.00000 0.05 0.85 Q12 1 0.7093 0.5250 0.4537 11.00000 0.05 0.82 Q13 1 0.3020 0.8011 0.1524 11.00000 0.05 0.79 Q14 1 0.3653 0.8115 0.2218 11.00000 0.05 0.77 Q15 1 0.3298 0.9617 0.1600 11.00000 0.05 0.74 Q16 1 1.1970 0.7357 0.2246 11.00000 0.05 0.73 Q17 1 0.4614 0.8250 0.1401 11.00000 0.05 0.72 Q18 1 0.5453 0.7352 0.1122 11.00000 0.05 0.68 Q19 1 1.1279 0.6770 0.1985 11.00000 0.05 0.65 Q20 1 0.2449 0.8621 0.0748 11.00000 0.05 0.62 ; #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group W W1 0.51632(2) 0.731946(15) 0.091792(13) 0.02064(8) Uani d . 1 . . W W2 0.35462(3) 0.822902(15) 0.156258(14) 0.02412(9) Uani d . 1 . . S S1 0.36663(18) 0.70837(11) -0.00279(10) 0.0329(4) Uani d . 1 . . S S2 0.42433(18) 0.69878(10) 0.18395(9) 0.0282(4) Uani d . 1 . . S S3 0.51514(16) 0.86402(9) 0.10102(9) 0.0256(4) Uani d . 1 . . S S4 0.1724(2) 0.81905(13) 0.08127(12) 0.0472(5) Uani d . 1 . . S S5 0.3068(2) 0.79876(15) 0.26935(11) 0.0487(5) Uani d . 1 . . S S6 0.1976(2) 0.88776(14) 0.28670(13) 0.0553(6) Uani d . 1 . . S S7 0.3292(2) 0.97015(16) 0.28946(13) 0.0591(6) Uani d . 1 . . S S8 0.3931(2) 0.95092(11) 0.19903(11) 0.0401(5) Uani d . 1 . . N N1 0.7002(5) 0.5867(3) 0.0950(3) 0.0233(11) Uani d . 1 . . N N2 0.5764(5) 0.6097(3) 0.0973(3) 0.0242(12) Uani d . 1 . . N N3 0.7669(5) 0.7002(3) 0.0342(3) 0.0228(11) Uani d . 1 . . N N4 0.6612(5) 0.7486(3) 0.0270(3) 0.0231(12) Uani d . 1 . . N N5 0.8220(5) 0.6928(3) 0.1665(3) 0.0238(12) Uani d . 1 . . N N6 0.7185(5) 0.7352(3) 0.1775(3) 0.0220(11) Uani d . 1 . . N N7 0.6066(7) 0.5338(4) 0.3631(3) 0.0379(15) Uani d . 1 . . B B1 0.8068(8) 0.6463(4) 0.0989(4) 0.0248(16) Uani d . 1 . . H H0 0.894(8) 0.621(4) 0.107(4) 0.037 Uiso d . 1 . . C C1 0.5047(7) 0.5427(4) 0.0945(3) 0.0279(15) Uani d . 1 . . C C2 0.5848(7) 0.4816(4) 0.0913(3) 0.0290(15) Uani d . 1 . . H H2 0.5604 0.4294 0.0891 0.035 Uiso calc R 1 . . C C3 0.7078(7) 0.5105(4) 0.0919(3) 0.0271(15) Uani d . 1 . . C C4 0.3630(7) 0.5414(4) 0.0934(4) 0.0355(17) Uani d . 1 . . H H4A 0.3266 0.4908 0.0786 0.053 Uiso calc R 1 . . H H4B 0.3158 0.5797 0.0599 0.053 Uiso calc R 1 . . H H4C 0.3530 0.5527 0.1410 0.053 Uiso calc R 1 . . C C5 0.8316(7) 0.4689(4) 0.0909(4) 0.0349(17) Uani d . 1 . . H H5A 0.8688 0.4906 0.0540 0.052 Uiso calc R 1 . . H H5B 0.8118 0.4149 0.0809 0.052 Uiso calc R 1 . . H H5C 0.8953 0.4741 0.1372 0.052 Uiso calc R 1 . . C C6 0.6556(7) 0.7898(4) -0.0321(3) 0.0260(14) Uani d . 1 . . C C7 0.7560(7) 0.7679(4) -0.0614(4) 0.0333(16) Uani d . 1 . . H H7 0.7742 0.7878 -0.1032 0.040 Uiso calc R 1 . . C C8 0.8248(7) 0.7117(4) -0.0185(3) 0.0274(15) Uani d . 1 . . C C9 0.5527(8) 0.8497(5) -0.0610(4) 0.0405(19) Uani d . 1 . . H H9A 0.4664 0.8312 -0.0581 0.061 Uiso calc R 1 . . H H9B 0.5507 0.8604 -0.1106 0.061 Uiso calc R 1 . . H H9C 0.5745 0.8964 -0.0329 0.061 Uiso calc R 1 . . C C10 0.9432(8) 0.6671(5) -0.0258(4) 0.0398(19) Uani d . 1 . . H H10A 1.0203 0.6821 0.0119 0.060 Uiso calc R 1 . . H H10B 0.9595 0.6777 -0.0722 0.060 Uiso calc R 1 . . H H10C 0.9268 0.6126 -0.0219 0.060 Uiso calc R 1 . . C C11 0.7656(7) 0.7696(4) 0.2410(4) 0.0285(15) Uani d . 1 . . C C12 0.8954(7) 0.7506(4) 0.2695(4) 0.0332(17) Uani d . 1 . . H H12 0.9505 0.7677 0.3134 0.040 Uiso calc R 1 . . C C13 0.9301(7) 0.7015(4) 0.2211(4) 0.0295(15) Uani d . 1 . . C C14 0.6887(8) 0.8246(4) 0.2740(4) 0.0378(18) Uani d . 1 . . H H14A 0.6701 0.8708 0.2449 0.057 Uiso calc R 1 . . H H14B 0.7403 0.8379 0.3219 0.057 Uiso calc R 1 . . H H14C 0.6057 0.8010 0.2767 0.057 Uiso calc R 1 . . C C15 1.0570(7) 0.6618(5) 0.2252(4) 0.0412(19) Uani d . 1 . . H H15A 1.0441 0.6067 0.2271 0.062 Uiso calc R 1 . . H H15B 1.1227 0.6783 0.2680 0.062 Uiso calc R 1 . . H H15C 1.0877 0.6744 0.1831 0.062 Uiso calc R 1 . . C C16 0.6608(9) 0.4640(5) 0.4023(5) 0.053(2) Uani d . 1 . . H H16A 0.6427 0.4662 0.4496 0.063 Uiso calc R 1 . . H H16B 0.7576 0.4650 0.4099 0.063 Uiso calc R 1 . . C C17 0.6107(10) 0.3876(5) 0.3684(6) 0.064(3) Uani d . 1 . . H H17A 0.5169 0.3824 0.3661 0.096 Uiso calc R 1 . . H H17B 0.6597 0.3462 0.3971 0.096 Uiso calc R 1 . . H H17C 0.6232 0.3853 0.3203 0.096 Uiso calc R 1 . . C C18 0.6651(8) 0.6005(5) 0.4059(4) 0.046(2) Uani d . 1 . . H H18A 0.7613 0.5995 0.4115 0.056 Uiso calc R 1 . . H H18B 0.6501 0.5953 0.4537 0.056 Uiso calc R 1 . . C C19 0.6139(12) 0.6769(5) 0.3764(5) 0.064(3) Uani d . 1 . . H H19A 0.6326 0.6843 0.3301 0.096 Uiso calc R 1 . . H H19B 0.6571 0.7171 0.4091 0.096 Uiso calc R 1 . . H H19C 0.5187 0.6791 0.3709 0.096 Uiso calc R 1 . . C C20 0.4573(8) 0.5372(5) 0.3473(5) 0.047(2) Uani d . 1 . . H H20A 0.4264 0.5834 0.3189 0.057 Uiso calc R 1 . . H H20B 0.4203 0.4926 0.3178 0.057 Uiso calc R 1 . . C C21 0.4031(9) 0.5382(6) 0.4124(5) 0.059(3) Uani d . 1 . . H H21A 0.4296 0.4915 0.4399 0.088 Uiso calc R 1 . . H H21B 0.3069 0.5412 0.3975 0.088 Uiso calc R 1 . . H H21C 0.4380 0.5825 0.4418 0.088 Uiso calc R 1 . . C C22 0.6342(9) 0.5368(5) 0.2892(4) 0.046(2) Uani d . 1 . . H H22A 0.5956 0.4907 0.2626 0.055 Uiso calc R 1 . . H H22B 0.5873 0.5814 0.2635 0.055 Uiso calc R 1 . . C C23 0.7734(9) 0.5417(5) 0.2873(5) 0.053(2) Uani d . 1 . . H H23A 0.8122 0.5886 0.3109 0.080 Uiso calc R 1 . . H H23B 0.7788 0.5420 0.2379 0.080 Uiso calc R 1 . . H H23C 0.8215 0.4976 0.3120 0.080 Uiso calc R 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 W1 0.02621(14) 0.01919(14) 0.01782(13) -0.00071(10) 0.00801(11) -0.00217(10) W2 0.02558(14) 0.02424(15) 0.02436(15) -0.00190(11) 0.00971(12) -0.00499(11) S1 0.0360(10) 0.0329(10) 0.0279(9) -0.0038(8) 0.0049(8) -0.0060(8) S2 0.0402(10) 0.0239(9) 0.0235(8) -0.0038(7) 0.0137(8) -0.0019(7) S3 0.0318(8) 0.0211(8) 0.0272(8) -0.0004(7) 0.0135(7) -0.0018(7) S4 0.0486(12) 0.0546(14) 0.0385(11) 0.0026(10) 0.0113(10) -0.0023(10) S5 0.0499(12) 0.0691(15) 0.0317(10) 0.0025(11) 0.0189(10) -0.0040(10) S6 0.0605(14) 0.0539(14) 0.0579(14) -0.0019(11) 0.0266(12) -0.0052(11) S7 0.0563(14) 0.0701(17) 0.0588(15) 0.0020(12) 0.0293(12) -0.0122(12) S8 0.0437(11) 0.0303(10) 0.0489(12) -0.0048(8) 0.0167(10) -0.0128(9) N1 0.027(3) 0.023(3) 0.019(3) 0.002(2) 0.004(2) -0.003(2) N2 0.033(3) 0.020(3) 0.022(3) -0.003(2) 0.011(2) 0.000(2) N3 0.026(3) 0.019(3) 0.025(3) 0.003(2) 0.010(2) 0.001(2) N4 0.029(3) 0.020(3) 0.024(3) 0.005(2) 0.013(2) 0.000(2) N5 0.026(3) 0.023(3) 0.022(3) -0.001(2) 0.006(2) 0.002(2) N6 0.031(3) 0.018(3) 0.017(3) -0.003(2) 0.006(2) -0.004(2) N7 0.051(4) 0.039(4) 0.027(3) -0.010(3) 0.016(3) -0.008(3) B1 0.029(4) 0.019(4) 0.025(4) 0.001(3) 0.005(3) -0.001(3) C1 0.043(4) 0.019(3) 0.023(3) -0.009(3) 0.011(3) 0.000(3) C2 0.045(4) 0.021(4) 0.023(3) -0.004(3) 0.012(3) 0.001(3) C3 0.040(4) 0.020(3) 0.020(3) -0.003(3) 0.005(3) -0.005(3) C4 0.042(4) 0.030(4) 0.038(4) -0.007(3) 0.016(4) -0.004(3) C5 0.044(4) 0.021(4) 0.042(4) 0.003(3) 0.014(4) -0.003(3) C6 0.033(4) 0.028(4) 0.019(3) 0.008(3) 0.011(3) 0.002(3) C7 0.041(4) 0.041(4) 0.024(3) 0.001(3) 0.019(3) 0.003(3) C8 0.033(4) 0.033(4) 0.022(3) 0.003(3) 0.016(3) -0.001(3) C9 0.050(5) 0.045(5) 0.030(4) 0.012(4) 0.015(4) 0.014(3) C10 0.042(4) 0.045(5) 0.042(4) 0.011(4) 0.028(4) 0.001(4) C11 0.031(4) 0.027(4) 0.027(4) -0.004(3) 0.006(3) -0.001(3) C12 0.044(4) 0.030(4) 0.022(3) -0.008(3) 0.002(3) -0.004(3) C13 0.038(4) 0.018(3) 0.029(4) 0.000(3) 0.001(3) 0.008(3) C14 0.054(5) 0.035(4) 0.024(4) -0.003(4) 0.010(4) -0.013(3) C15 0.033(4) 0.044(5) 0.042(4) 0.003(4) 0.001(4) -0.001(4) C16 0.057(5) 0.060(6) 0.048(5) 0.015(5) 0.027(5) 0.015(4) C17 0.068(6) 0.033(5) 0.089(7) 0.011(4) 0.018(6) -0.003(5) C18 0.043(5) 0.060(6) 0.037(4) -0.005(4) 0.012(4) -0.008(4) C19 0.091(8) 0.044(6) 0.057(6) -0.007(5) 0.017(6) -0.011(5) C20 0.043(5) 0.042(5) 0.054(5) 0.008(4) 0.007(4) -0.006(4) C21 0.047(5) 0.058(6) 0.078(7) -0.006(4) 0.029(5) -0.016(5) C22 0.062(5) 0.045(5) 0.030(4) 0.005(4) 0.010(4) 0.003(4) C23 0.067(6) 0.049(5) 0.056(6) -0.014(5) 0.037(5) -0.010(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' W W -0.8490 6.8722 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag S1 W1 S2 . . 104.94(7) y S1 W1 S3 . . 104.05(7) y S1 W1 N2 . . 89.53(15) y S1 W1 N4 . . 89.77(15) y S1 W1 N6 . . 162.42(14) y S2 W1 S3 . . 100.29(6) y S2 W1 N2 . . 83.74(13) y S2 W1 N4 . . 161.83(15) y S2 W1 N6 . . 86.39(13) y S3 W1 N2 . . 164.13(15) y S3 W1 N4 . . 86.05(14) y S3 W1 N6 . . 86.69(13) y N2 W1 N4 . . 85.82(19) y N2 W1 N6 . . 78.20(19) y N4 W1 N6 . . 76.93(19) y S2 W2 S3 . . 100.08(6) y S2 W2 S4 . . 108.08(8) y S2 W2 S5 . . 75.55(7) y S2 W2 S8 . . 141.82(7) y S3 W2 S4 . . 109.19(7) y S3 W2 S5 . . 144.77(7) y S3 W2 S8 . . 78.04(6) y S4 W2 S5 . . 105.28(8) y S4 W2 S8 . . 108.43(8) y S5 W2 S8 . . 84.47(8) y W1 S2 W2 . . 75.75(5) y W1 S3 W2 . . 75.31(5) y W2 S5 S6 . . 106.08(12) y S5 S6 S7 . . 98.36(14) y S6 S7 S8 . . 103.51(14) y W2 S8 S7 . . 112.75(12) y N2 N1 B1 . . 119.2(5) ? N2 N1 C3 . . 111.3(5) ? B1 N1 C3 . . 129.5(6) ? W1 N2 N1 . . 122.7(4) ? W1 N2 C1 . . 131.9(4) ? N1 N2 C1 . . 104.9(5) ? N4 N3 B1 . . 120.3(5) ? N4 N3 C8 . . 110.0(5) ? B1 N3 C8 . . 129.5(6) ? W1 N4 N3 . . 120.7(4) ? W1 N4 C6 . . 131.8(4) ? N3 N4 C6 . . 106.0(5) ? N6 N5 B1 . . 120.8(5) ? N6 N5 C13 . . 110.7(5) ? B1 N5 C13 . . 128.5(6) ? W1 N6 N5 . . 118.9(4) ? W1 N6 C11 . . 135.7(4) ? N5 N6 C11 . . 105.4(5) ? C16 N7 C18 . . 108.5(7) ? C16 N7 C20 . . 112.2(6) ? C16 N7 C22 . . 111.7(6) ? C18 N7 C20 . . 110.0(6) ? C18 N7 C22 . . 110.4(6) ? C20 N7 C22 . . 104.0(6) ? N1 B1 N3 . . 109.7(6) ? N1 B1 N5 . . 109.0(5) ? N1 B1 H0 . . 110(4) ? N3 B1 N5 . . 108.8(5) ? N3 B1 H0 . . 117(4) ? N5 B1 H0 . . 102(4) ? N2 C1 C2 . . 109.3(6) ? N2 C1 C4 . . 123.1(6) ? C2 C1 C4 . . 127.6(6) ? C1 C2 H2 . . 126.5 ? C1 C2 C3 . . 107.1(6) ? H2 C2 C3 . . 126.5 ? N1 C3 C2 . . 107.4(6) ? N1 C3 C5 . . 123.3(6) ? C2 C3 C5 . . 129.3(6) ? C1 C4 H4A . . 109.5 ? C1 C4 H4B . . 109.5 ? C1 C4 H4C . . 109.5 ? H4A C4 H4B . . 109.5 ? H4A C4 H4C . . 109.5 ? H4B C4 H4C . . 109.5 ? C3 C5 H5A . . 109.5 ? C3 C5 H5B . . 109.5 ? C3 C5 H5C . . 109.5 ? H5A C5 H5B . . 109.5 ? H5A C5 H5C . . 109.5 ? H5B C5 H5C . . 109.5 ? N4 C6 C7 . . 109.5(6) ? N4 C6 C9 . . 124.2(6) ? C7 C6 C9 . . 126.3(6) ? C6 C7 H7 . . 126.6 ? C6 C7 C8 . . 106.8(6) ? H7 C7 C8 . . 126.6 ? N3 C8 C7 . . 107.7(6) ? N3 C8 C10 . . 123.0(6) ? C7 C8 C10 . . 129.3(6) ? C6 C9 H9A . . 109.5 ? C6 C9 H9B . . 109.5 ? C6 C9 H9C . . 109.5 ? H9A C9 H9B . . 109.5 ? H9A C9 H9C . . 109.5 ? H9B C9 H9C . . 109.5 ? C8 C10 H10A . . 109.5 ? C8 C10 H10B . . 109.5 ? C8 C10 H10C . . 109.5 ? H10A C10 H10B . . 109.5 ? H10A C10 H10C . . 109.5 ? H10B C10 H10C . . 109.5 ? N6 C11 C12 . . 110.7(6) ? N6 C11 C14 . . 124.6(6) ? C12 C11 C14 . . 124.7(6) ? C11 C12 H12 . . 126.8 ? C11 C12 C13 . . 106.4(6) ? H12 C12 C13 . . 126.8 ? N5 C13 C12 . . 106.8(6) ? N5 C13 C15 . . 123.3(7) ? C12 C13 C15 . . 129.8(7) ? C11 C14 H14A . . 109.5 ? C11 C14 H14B . . 109.5 ? C11 C14 H14C . . 109.5 ? H14A C14 H14B . . 109.5 ? H14A C14 H14C . . 109.5 ? H14B C14 H14C . . 109.5 ? C13 C15 H15A . . 109.5 ? C13 C15 H15B . . 109.5 ? C13 C15 H15C . . 109.5 ? H15A C15 H15B . . 109.5 ? H15A C15 H15C . . 109.5 ? H15B C15 H15C . . 109.5 ? N7 C16 H16A . . 108.0 ? N7 C16 H16B . . 108.0 ? N7 C16 C17 . . 117.4(8) ? H16A C16 H16B . . 107.2 ? H16A C16 C17 . . 108.0 ? H16B C16 C17 . . 108.0 ? C16 C17 H17A . . 109.5 ? C16 C17 H17B . . 109.5 ? C16 C17 H17C . . 109.5 ? H17A C17 H17B . . 109.5 ? H17A C17 H17C . . 109.5 ? H17B C17 H17C . . 109.5 ? N7 C18 H18A . . 108.3 ? N7 C18 H18B . . 108.3 ? N7 C18 C19 . . 115.9(7) ? H18A C18 H18B . . 107.4 ? H18A C18 C19 . . 108.3 ? H18B C18 C19 . . 108.3 ? C18 C19 H19A . . 109.5 ? C18 C19 H19B . . 109.5 ? C18 C19 H19C . . 109.5 ? H19A C19 H19B . . 109.5 ? H19A C19 H19C . . 109.5 ? H19B C19 H19C . . 109.5 ? N7 C20 H20A . . 108.6 ? N7 C20 H20B . . 108.6 ? N7 C20 C21 . . 114.8(7) ? H20A C20 H20B . . 107.5 ? H20A C20 C21 . . 108.6 ? H20B C20 C21 . . 108.6 ? C20 C21 H21A . . 109.5 ? C20 C21 H21B . . 109.5 ? C20 C21 H21C . . 109.5 ? H21A C21 H21B . . 109.5 ? H21A C21 H21C . . 109.5 ? H21B C21 H21C . . 109.5 ? N7 C22 H22A . . 108.1 ? N7 C22 H22B . . 108.1 ? N7 C22 C23 . . 116.8(7) ? H22A C22 H22B . . 107.3 ? H22A C22 C23 . . 108.1 ? H22B C22 C23 . . 108.1 ? C22 C23 H23A . . 109.5 ? C22 C23 H23B . . 109.5 ? C22 C23 H23C . . 109.5 ? H23A C23 H23B . . 109.5 ? H23A C23 H23C . . 109.5 ? H23B C23 H23C . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag W1 S1 . 2.1348(18) y W1 S2 . 2.3224(16) y W1 S3 . 2.3269(17) y W1 N2 . 2.232(5) y W1 N4 . 2.235(5) y W1 N6 . 2.343(5) y W2 S2 . 2.3190(18) y W2 S3 . 2.3374(16) y W2 S4 . 2.091(2) y W2 S5 . 2.421(2) y W2 S8 . 2.3960(19) y S5 S6 . 2.019(3) y S6 S7 . 1.994(4) y S7 S8 . 2.069(3) y N1 N2 . 1.375(7) ? N1 B1 . 1.522(9) ? N1 C3 . 1.342(9) ? N2 C1 . 1.391(8) ? N3 N4 . 1.377(7) ? N3 B1 . 1.547(9) ? N3 C8 . 1.336(8) ? N4 C6 . 1.348(8) ? N5 N6 . 1.380(7) ? N5 B1 . 1.523(9) ? N5 C13 . 1.352(9) ? N6 C11 . 1.352(8) ? N7 C16 . 1.478(11) ? N7 C18 . 1.478(10) ? N7 C20 . 1.522(10) ? N7 C22 . 1.542(9) ? B1 H0 . 0.99(8) ? C1 C2 . 1.376(10) ? C1 C4 . 1.486(10) ? C2 H2 . 0.950 ? C2 C3 . 1.388(10) ? C3 C5 . 1.498(10) ? C4 H4A . 0.980 ? C4 H4B . 0.980 ? C4 H4C . 0.980 ? C5 H5A . 0.980 ? C5 H5B . 0.980 ? C5 H5C . 0.980 ? C6 C7 . 1.377(9) ? C6 C9 . 1.511(10) ? C7 H7 . 0.950 ? C7 C8 . 1.374(10) ? C8 C10 . 1.509(9) ? C9 H9A . 0.980 ? C9 H9B . 0.980 ? C9 H9C . 0.980 ? C10 H10A . 0.980 ? C10 H10B . 0.980 ? C10 H10C . 0.980 ? C11 C12 . 1.376(10) ? C11 C14 . 1.506(10) ? C12 H12 . 0.950 ? C12 C13 . 1.393(10) ? C13 C15 . 1.490(10) ? C14 H14A . 0.980 ? C14 H14B . 0.980 ? C14 H14C . 0.980 ? C15 H15A . 0.980 ? C15 H15B . 0.980 ? C15 H15C . 0.980 ? C16 H16A . 0.990 ? C16 H16B . 0.990 ? C16 C17 . 1.528(13) ? C17 H17A . 0.980 ? C17 H17B . 0.980 ? C17 H17C . 0.980 ? C18 H18A . 0.990 ? C18 H18B . 0.990 ? C18 C19 . 1.503(13) ? C19 H19A . 0.980 ? C19 H19B . 0.980 ? C19 H19C . 0.980 ? C20 H20A . 0.990 ? C20 H20B . 0.990 ? C20 C21 . 1.519(12) ? C21 H21A . 0.980 ? C21 H21B . 0.980 ? C21 H21C . 0.980 ? C22 H22A . 0.990 ? C22 H22B . 0.990 ? C22 C23 . 1.476(12) ? C23 H23A . 0.980 ? C23 H23B . 0.980 ? C23 H23C . 0.980 ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag S3 W2 S2 W1 . . . . -22.11(6) ? S4 W2 S2 W1 . . . . 92.05(7) ? S5 W2 S2 W1 . . . . -166.29(7) ? S8 W2 S2 W1 . . . . -105.53(9) ? S1 W1 S2 W2 . . . . -85.46(7) ? S3 W1 S2 W2 . . . . 22.23(6) ? N2 W1 S2 W2 . . . . -173.29(15) ? N4 W1 S2 W2 . . . . 131.4(5) ? N6 W1 S2 W2 . . . . 108.20(13) ? S1 W1 S3 W2 . . . . 86.30(6) ? S2 W1 S3 W2 . . . . -22.09(6) ? N2 W1 S3 W2 . . . . -125.6(5) ? N4 W1 S3 W2 . . . . 175.08(15) ? N6 W1 S3 W2 . . . . -107.81(13) ? S2 W2 S3 W1 . . . . 22.11(6) ? S4 W2 S3 W1 . . . . -91.20(8) ? S5 W2 S3 W1 . . . . 101.30(12) ? S8 W2 S3 W1 . . . . 163.23(7) ? S2 W2 S5 S6 . . . . -170.33(13) ? S3 W2 S5 S6 . . . . 102.61(15) ? S4 W2 S5 S6 . . . . -65.15(14) ? S8 W2 S5 S6 . . . . 42.48(12) ? W2 S5 S6 S7 . . . . -61.89(15) ? S5 S6 S7 S8 . . . . 49.38(17) ? S6 S7 S8 W2 . . . . -21.36(18) ? S2 W2 S8 S7 . . . . -69.86(15) ? S3 W2 S8 S7 . . . . -161.01(13) ? S4 W2 S8 S7 . . . . 92.52(13) ? S5 W2 S8 S7 . . . . -11.77(13) ? B1 N1 N2 W1 . . . . 8.5(7) ? B1 N1 N2 C1 . . . . -178.5(5) ? C3 N1 N2 W1 . . . . -173.8(4) ? C3 N1 N2 C1 . . . . -0.8(7) ? S1 W1 N2 N1 . . . . 119.4(4) ? S1 W1 N2 C1 . . . . -51.5(5) ? S2 W1 N2 N1 . . . . -135.5(4) ? S2 W1 N2 C1 . . . . 53.6(5) ? S3 W1 N2 N1 . . . . -29.8(8) ? S3 W1 N2 C1 . . . . 159.4(4) ? N4 W1 N2 N1 . . . . 29.6(4) ? N4 W1 N2 C1 . . . . -141.3(6) ? N6 W1 N2 N1 . . . . -47.9(4) ? N6 W1 N2 C1 . . . . 141.2(6) ? B1 N3 N4 W1 . . . . -15.0(8) ? B1 N3 N4 C6 . . . . 177.3(6) ? C8 N3 N4 W1 . . . . 168.1(4) ? C8 N3 N4 C6 . . . . 0.5(7) ? S1 W1 N4 N3 . . . . -115.3(4) ? S1 W1 N4 C6 . . . . 48.7(6) ? S2 W1 N4 N3 . . . . 29.3(8) ? S2 W1 N4 C6 . . . . -166.7(4) ? S3 W1 N4 N3 . . . . 140.6(5) ? S3 W1 N4 C6 . . . . -55.4(6) ? N2 W1 N4 N3 . . . . -25.7(5) ? N2 W1 N4 C6 . . . . 138.3(6) ? N6 W1 N4 N3 . . . . 53.1(5) ? N6 W1 N4 C6 . . . . -142.9(6) ? B1 N5 N6 W1 . . . . 1.7(7) ? B1 N5 N6 C11 . . . . -179.1(6) ? C13 N5 N6 W1 . . . . -179.9(4) ? C13 N5 N6 C11 . . . . -0.7(7) ? S1 W1 N6 N5 . . . . -4.7(8) ? S1 W1 N6 C11 . . . . 176.4(5) ? S2 W1 N6 N5 . . . . 126.3(4) ? S2 W1 N6 C11 . . . . -52.6(6) ? S3 W1 N6 N5 . . . . -133.2(4) ? S3 W1 N6 C11 . . . . 48.0(6) ? N2 W1 N6 N5 . . . . 41.9(4) ? N2 W1 N6 C11 . . . . -136.9(6) ? N4 W1 N6 N5 . . . . -46.5(4) ? N4 W1 N6 C11 . . . . 134.7(6) ? N2 N1 B1 N3 . . . . -62.5(7) ? N2 N1 B1 N5 . . . . 56.6(7) ? C3 N1 B1 N3 . . . . 120.3(7) ? C3 N1 B1 N5 . . . . -120.6(7) ? N6 N5 B1 N1 . . . . -61.5(7) ? N6 N5 B1 N3 . . . . 58.1(7) ? C13 N5 B1 N1 . . . . 120.4(7) ? C13 N5 B1 N3 . . . . -119.9(7) ? N4 N3 B1 N1 . . . . 67.1(7) ? N4 N3 B1 N5 . . . . -52.0(8) ? C8 N3 B1 N1 . . . . -116.7(7) ? C8 N3 B1 N5 . . . . 124.2(7) ? W1 N2 C1 C2 . . . . 172.6(4) ? W1 N2 C1 C4 . . . . -5.9(9) ? N1 N2 C1 C2 . . . . 0.5(7) ? N1 N2 C1 C4 . . . . -177.9(6) ? N2 C1 C2 C3 . . . . -0.1(7) ? C4 C1 C2 C3 . . . . 178.3(7) ? N2 N1 C3 C2 . . . . 0.7(7) ? N2 N1 C3 C5 . . . . -178.3(6) ? B1 N1 C3 C2 . . . . 178.1(6) ? B1 N1 C3 C5 . . . . -0.9(10) ? C1 C2 C3 N1 . . . . -0.4(7) ? C1 C2 C3 C5 . . . . 178.6(7) ? W1 N4 C6 C7 . . . . -165.9(5) ? W1 N4 C6 C9 . . . . 13.4(11) ? N3 N4 C6 C7 . . . . -0.2(8) ? N3 N4 C6 C9 . . . . 179.1(7) ? N4 C6 C7 C8 . . . . -0.1(9) ? C9 C6 C7 C8 . . . . -179.4(7) ? N4 N3 C8 C7 . . . . -0.6(8) ? N4 N3 C8 C10 . . . . -179.6(7) ? B1 N3 C8 C7 . . . . -177.0(7) ? B1 N3 C8 C10 . . . . 3.9(11) ? C6 C7 C8 N3 . . . . 0.4(8) ? C6 C7 C8 C10 . . . . 179.4(8) ? W1 N6 C11 C12 . . . . 179.6(5) ? W1 N6 C11 C14 . . . . -3.6(11) ? N5 N6 C11 C12 . . . . 0.7(7) ? N5 N6 C11 C14 . . . . 177.4(6) ? N6 C11 C12 C13 . . . . -0.4(8) ? C14 C11 C12 C13 . . . . -177.1(7) ? N6 N5 C13 C12 . . . . 0.5(7) ? N6 N5 C13 C15 . . . . 178.9(6) ? B1 N5 C13 C12 . . . . 178.7(6) ? B1 N5 C13 C15 . . . . -2.9(11) ? C11 C12 C13 N5 . . . . -0.1(8) ? C11 C12 C13 C15 . . . . -178.3(7) ? C18 N7 C16 C17 . . . . 178.4(7) ? C20 N7 C16 C17 . . . . 56.7(9) ? C22 N7 C16 C17 . . . . -59.7(9) ? C16 N7 C18 C19 . . . . -175.9(7) ? C20 N7 C18 C19 . . . . -52.8(9) ? C22 N7 C18 C19 . . . . 61.4(9) ? C16 N7 C20 C21 . . . . 61.3(9) ? C18 N7 C20 C21 . . . . -59.5(9) ? C22 N7 C20 C21 . . . . -177.7(7) ? C16 N7 C22 C23 . . . . -64.2(10) ? C18 N7 C22 C23 . . . . 56.6(10) ? C20 N7 C22 C23 . . . . 174.5(8) ?