#------------------------------------------------------------------------------ #$Date: 2016-02-14 04:40:26 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176432 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/53/2105307.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_2105307 loop_ _publ_author_name 'St\"oger, Berthold' 'Kautny, Paul' 'Lumpi, Daniel' 'Zobetz, Erich' 'Fr\"ohlich, Johannes' _publ_section_title ; Solvatomorphism of 9,9'-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9H-carbazole]: isostructurality, modularity and order--disorder theory ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 667 _journal_page_last 676 _journal_paper_doi 10.1107/S0108768112039651 _journal_volume 68 _journal_year 2012 _chemical_formula_sum 'C55 H37 N4 S3' _chemical_formula_weight 850.1 _chemical_name_systematic ' ?' _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' _cell_angle_alpha 90 _cell_angle_beta 105.704(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.6014(5) _cell_length_b 11.4810(4) _cell_length_c 30.2953(12) _cell_measurement_reflns_used 18084 _cell_measurement_temperature 100 _cell_measurement_theta_max 27.4 _cell_measurement_theta_min 2.8 _cell_volume 4219.4(3) _diffrn_ambient_temperature 100 _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 1 _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'Bruker KAPPA APEX II' _diffrn_measurement_method '\w and \p scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0801 _diffrn_reflns_av_sigmaI/netI 0.0514 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 71575 _diffrn_reflns_theta_full 27.54 _diffrn_reflns_theta_max 27.54 _diffrn_reflns_theta_min 1.4 _exptl_absorpt_coefficient_mu 0.221 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.93 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour 'clear yellow' _exptl_crystal_density_diffrn 1.3378 _exptl_crystal_description fragment _exptl_crystal_F_000 1772 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.89 _refine_diff_density_min -0.97 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 4.46 _refine_ls_hydrogen_treatment constr _refine_ls_number_constraints 148 _refine_ls_number_parameters 559 _refine_ls_number_reflns 9681 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1346 _refine_ls_R_factor_gt 0.1045 _refine_ls_shift/su_max 0.0079 _refine_ls_shift/su_mean 0.0004 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.1300 _refine_ls_wR_factor_ref 0.1314 _reflns_number_gt 7153 _reflns_number_total 9681 _reflns_threshold_expression I>3\s(I) _iucr_refine_instructions_details ; 99 0 0 1 0.767151 0.000000 0.000000 0.000000 0.000000 0.000000 100000 0.000000 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 000000 S1 4 2 1.000000 0.051524-0.271251 0.190424 0.019567 0.014829 0.032167-0.002194 0.015359-0.001352 0111111111 S2 4 2 1.000000 0.121650-0.484187 0.081041 0.025550 0.019581 0.029589-0.000259 0.015396-0.001417 0111111111 S3 4 2 1.000000 0.185704 0.080569 0.191183 0.021816 0.014205 0.035065-0.001979 0.012020 0.003254 0111111111 N1 3 2 1.000000 0.153251-0.257010 0.128241 0.036614 0.018800 0.035937-0.016972 0.021355-0.005864 0111111111 N2 3 2 1.000000 0.170224-0.151510 0.150735 0.042091 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0.000181 0.003336 0.002274 0.002949 0.002049 0.002395 0.002067 C10 0.000000 0.000452 0.000406 0.000178 0.003317 0.002269 0.003148 0.002080 0.002471 0.002162 C11 0.000000 0.000446 0.000365 0.000167 0.003137 0.002054 0.002734 0.001878 0.002271 0.001877 C12 0.000000 0.000468 0.000401 0.000173 0.003367 0.002413 0.002765 0.002160 0.002320 0.002061 C13 0.000000 0.000470 0.000415 0.000173 0.003156 0.002601 0.002924 0.002129 0.002343 0.002181 C14 0.000000 0.000464 0.000381 0.000173 0.003321 0.002166 0.002833 0.002008 0.002378 0.001980 C15 0.000000 0.000441 0.000359 0.000169 0.003084 0.002042 0.002761 0.001873 0.002251 0.001894 C16 0.000000 0.000445 0.000373 0.000169 0.003036 0.002234 0.002912 0.001945 0.002312 0.002023 C17 0.000000 0.000454 0.000390 0.000167 0.003275 0.002215 0.002707 0.002025 0.002291 0.001959 C18 0.000000 0.000456 0.000374 0.000164 0.003209 0.002209 0.002810 0.001977 0.002301 0.001965 C19 0.000000 0.000465 0.000388 0.000171 0.003296 0.002272 0.002759 0.002074 0.002304 0.001994 C20 0.000000 0.000481 0.000388 0.000167 0.003572 0.002208 0.002667 0.002103 0.002375 0.001950 C21 0.000000 0.000469 0.000395 0.000174 0.003124 0.002398 0.002937 0.002098 0.002341 0.002168 C22 0.000000 0.000451 0.000358 0.000170 0.003230 0.002022 0.002731 0.001911 0.002289 0.001853 C23 0.000000 0.000426 0.000359 0.000165 0.002943 0.001984 0.002720 0.001790 0.002162 0.001840 C24 0.000000 0.000440 0.000374 0.000172 0.003188 0.002236 0.002905 0.001988 0.002332 0.002004 C25 0.000000 0.000453 0.000401 0.000174 0.003350 0.002259 0.003106 0.002057 0.002465 0.002100 C26 0.000000 0.000482 0.000455 0.000176 0.003709 0.002749 0.003026 0.002405 0.002535 0.002271 C27 0.000000 0.000471 0.000403 0.000172 0.003527 0.002502 0.002890 0.002216 0.002441 0.002112 C28 0.000000 0.000453 0.000384 0.000164 0.003279 0.002191 0.002666 0.001970 0.002252 0.001907 C29 0.000000 0.000416 0.000344 0.000165 0.002890 0.001859 0.002775 0.001733 0.002172 0.001821 C30 0.000000 0.000441 0.000400 0.000173 0.003286 0.002336 0.002804 0.002059 0.002306 0.002027 C31 0.000000 0.000453 0.000410 0.000176 0.003269 0.002491 0.003089 0.002127 0.002412 0.002184 C32 0.000000 0.000449 0.000422 0.000172 0.003286 0.002424 0.003039 0.002117 0.002422 0.002155 C33 0.000000 0.000440 0.000404 0.000175 0.003129 0.002383 0.002834 0.002062 0.002250 0.002068 C34 0.000000 0.000433 0.000420 0.000166 0.002918 0.002549 0.002659 0.002056 0.002132 0.002076 C35 0.000000 0.000453 0.000401 0.000163 0.003250 0.002346 0.002607 0.002047 0.002238 0.001954 C36 0.000000 0.000468 0.000391 0.000171 0.003579 0.002214 0.002887 0.002095 0.002469 0.002009 C37 0.000000 0.000464 0.000398 0.000173 0.003425 0.002231 0.003013 0.002071 0.002461 0.002078 C38 0.000000 0.000466 0.000419 0.000172 0.003382 0.002600 0.002974 0.002243 0.002459 0.002234 C39 0.000000 0.000442 0.000429 0.000166 0.003223 0.002524 0.002754 0.002162 0.002268 0.002104 C40 0.000000 0.000440 0.000401 0.000164 0.003082 0.002319 0.002703 0.001993 0.002187 0.001969 C41 0.000000 0.000424 0.000391 0.000162 0.002930 0.002240 0.002661 0.001934 0.002125 0.001943 C42 0.000000 0.000456 0.000398 0.000172 0.003389 0.002365 0.002915 0.002121 0.002350 0.002092 C43 0.000000 0.000443 0.000380 0.000172 0.003260 0.002051 0.003035 0.001890 0.002408 0.001954 C44 0.000000 0.000456 0.000427 0.000167 0.003279 0.002601 0.002912 0.002198 0.002345 0.002204 C45 0.000000 0.000442 0.000427 0.000169 0.003150 0.002692 0.002816 0.002225 0.002272 0.002207 C46 0.000000 0.000439 0.000374 0.000164 0.003096 0.002107 0.002621 0.001903 0.002144 0.001850 C47 0.000000 0.000568 0.000534 0.000199 0.004178 0.003767 0.003594 0.002953 0.002925 0.002887 C48 0.000000 0.000582 0.000548 0.000198 0.004681 0.003554 0.003517 0.003105 0.003103 0.002777 C49 0.000000 0.000536 0.000439 0.000188 0.004226 0.002605 0.003407 0.002459 0.002920 0.002348 C50 0.000000 0.000550 0.000458 0.000186 0.004230 0.002951 0.003297 0.002595 0.002863 0.002449 C51 0.000000 0.000572 0.000437 0.000187 0.004752 0.002493 0.003244 0.002555 0.003101 0.002267 C52 0.000000 0.000619 0.000516 0.000193 0.005228 0.003377 0.003263 0.003201 0.003225 0.002661 C53 0.000000 0.000515 0.000450 0.000197 0.003840 0.002863 0.003138 0.002521 0.002614 0.002416 C54 0.000000 0.000524 0.000475 0.000195 0.004282 0.003004 0.003427 0.002694 0.002924 0.002514 C55 0.000000 0.000512 0.000456 0.000193 0.003856 0.002871 0.003526 0.002505 0.002802 0.002522 H5 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H6 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H9 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H10 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H12 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H13 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H15 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H16 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H18 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H19 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H21 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H22 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H24 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H25 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H26 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H27 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H30 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H31 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H32 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H33 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H36 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H37 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H38 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H39 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H42 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H43 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H44 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H45 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H47 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H48 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H49 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H50 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H51 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H52 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H53 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H54 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H55 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -------------------------- Saved points ---------------------------- 0 -------------------------- Fourier maxima -------------------------- 1 1 1 max1 1 1 1.000000 0.577551 0.187361-0.000907 000 0 0 0 0.62 0.27 max2 1 1 1.000000 0.230082 0.162254 0.496696 000 0 0 0 0.59 0.26 max3 1 1 1.000000 0.136523 0.058810 0.903021 000 0 0 0 0.63 0.25 max4 1 1 1.000000 0.013264 0.179335 0.219428 000 0 0 0 0.75 0.25 max5 1 1 1.000000 0.450116 0.196183 0.228499 000 0 0 0 0.61 0.24 max6 1 1 1.000000 0.744417 0.211851 0.158195 000 0 0 0 0.69 0.24 max7 1 1 1.000000 0.152702 0.232641 0.715369 000 0 0 0 0.44 0.23 max8 1 1 1.000000 0.468377 0.029698 0.475564 000 0 0 0 0.58 0.23 max9 1 1 1.000000 0.634363 0.187187 0.993004 000 0 0 0 0.45 0.22 max10 1 1 1.000000 0.887912 0.166581 0.093706 000 0 0 0 0.65 0.22 -------------------------- Fourier minima -------------------------- 1 1 1 min1 1 1 1.000000 0.063058 0.103660 0.190534 000 0 0 0 0.97 0.33 min2 1 1 1.000000 0.533079 0.172469 0.342269 000 0 0 0 0.64 0.27 min3 1 1 1.000000 0.501596 0.128784 0.092045 000 0 0 0 0.55 0.26 min4 1 1 1.000000 0.163019 0.024230 0.172016 000 0 0 0 0.67 0.26 min5 1 1 1.000000 0.458098 0.178610 0.326191 000 0 0 0 0.55 0.26 min6 1 1 1.000000 0.012980 0.117328 0.337978 000 0 0 0 0.67 0.25 min7 1 1 1.000000 0.429515 0.044408 0.718376 000 0 0 0 0.67 0.25 min8 1 1 1.000000 0.383940 0.107034 0.109011 000 0 0 0 0.49 0.24 min9 1 1 1.000000 0.136269 0.117624 0.178124 000 0 0 0 0.59 0.23 min10 1 1 1.000000 0.642197 0.053605 0.575401 000 0 0 0 0.55 0.23 ------------------------------------------------------------------------ Version Jana2006 title cell 12.6014 11.481 30.2953 90 105.7039 90 esdcell 0.0005 0.0004 0.0012 0 0.0031 0 spgroup P21/n 14 22 lattice P symmetry x y z symmetry -x+1/2 y+1/2 -z+1/2 symmetry -x -y -z symmetry x+1/2 -y+1/2 z+1/2 unitsnumb 4 chemform C55 H37 N4 S3 formtab -62 atom C atradius 0.77 color 128073041 atom H atradius 0.46 color 255204204 atom N atradius 0.74 color 176185230 atom S atradius 1.04 color 255250000 roundmethod 1 end ******************************************************************************* contour end contour dist angles 1 hamax 2.6 end dist fourier maptype 6 end fourier refine keep hydro triang C5 2 1 C6 C4 0.96 H5 keep ADP riding C5 1.2 H5 keep hydro triang C6 2 1 C5 S2 0.96 H6 keep ADP riding C6 1.2 H6 keep hydro triang C9 2 1 C10 C8 0.96 H9 keep ADP riding C9 1.2 H9 keep hydro triang C10 2 1 C9 S3 0.96 H10 keep ADP riding C10 1.2 H10 keep hydro triang C12 2 1 C13 C11 0.96 H12 keep ADP riding C12 1.2 H12 keep hydro triang C13 2 1 C14 C12 0.96 H13 keep ADP riding C13 1.2 H13 keep hydro triang C15 2 1 C14 C16 0.96 H15 keep ADP riding C15 1.2 H15 keep hydro triang C16 2 1 C11 C15 0.96 H16 keep ADP riding C16 1.2 H16 keep hydro triang C18 2 1 C17 C19 0.96 H18 keep ADP riding C18 1.2 H18 keep hydro triang C19 2 1 C20 C18 0.96 H19 keep ADP riding C19 1.2 H19 keep hydro triang C21 2 1 C20 C22 0.96 H21 keep ADP riding C21 1.2 H21 keep hydro triang C22 2 1 C17 C21 0.96 H22 keep ADP riding C22 1.2 H22 keep hydro triang C24 2 1 C23 C25 0.96 H24 keep ADP riding C24 1.2 H24 keep hydro triang C25 2 1 C24 C26 0.96 H25 keep ADP riding C25 1.2 H25 keep hydro triang C26 2 1 C27 C25 0.96 H26 keep ADP riding C26 1.2 H26 keep hydro triang C27 2 1 C26 C28 0.96 H27 keep ADP riding C27 1.2 H27 keep hydro triang C30 2 1 C31 C29 0.96 H30 keep ADP riding C30 1.2 H30 keep hydro triang C31 2 1 C30 C32 0.96 H31 keep ADP riding C31 1.2 H31 keep hydro triang C32 2 1 C33 C31 0.96 H32 keep ADP riding C32 1.2 H32 keep hydro triang C33 2 1 C32 C34 0.96 H33 keep ADP riding C33 1.2 H33 keep hydro triang C36 2 1 C37 C35 0.96 H36 keep ADP riding C36 1.2 H36 keep hydro triang C37 2 1 C36 C38 0.96 H37 keep ADP riding C37 1.2 H37 keep hydro triang C38 2 1 C39 C37 0.96 H38 keep ADP riding C38 1.2 H38 keep hydro triang C39 2 1 C38 C40 0.96 H39 keep ADP riding C39 1.2 H39 keep hydro triang C42 2 1 C43 C41 0.96 H42 keep ADP riding C42 1.2 H42 keep hydro triang C43 2 1 C42 C44 0.96 H43 keep ADP riding C43 1.2 H43 keep hydro triang C44 2 1 C45 C43 0.96 H44 keep ADP riding C44 1.2 H44 keep hydro triang C45 2 1 C44 C46 0.96 H45 keep ADP riding C45 1.2 H45 keep hydro triang C47 2 1 C52 C48 0.96 H47 keep ADP riding C47 1.2 H47 keep hydro triang C48 2 1 C49 C47 0.96 H48 keep ADP riding C48 1.2 H48 keep hydro triang C49 2 1 C48 C50 0.96 H49 keep ADP riding C49 1.2 H49 keep hydro triang C50 2 1 C51 C49 0.96 H50 keep ADP riding C50 1.2 H50 keep hydro triang C51 2 1 C52 C50 0.96 H51 keep ADP riding C51 1.2 H51 keep hydro triang C52 2 1 C51 C47 0.96 H52 keep ADP riding C52 1.2 H52 keep hydro triang C53 2 1 C55 C54 0.96 H53 keep ADP riding C53 1.2 H53 keep hydro triang C54 2 1 C53 C55#s3t0,-2,0 0.96 H54 keep ADP riding C54 1.2 H54 keep hydro triang C55 2 1 C53 C54#s3t0,-2,0 0.96 H55 keep ADP riding C55 1.2 H55 end refine ; _cod_data_source_file ry5046.cif _cod_data_source_block sesqui_benzene _cod_original_sg_symbol_Hall '-P 2yabc' _cod_database_code 2105307 _cod_database_fobs_code 2105307 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 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_occupancy _atom_site_symmetry_multiplicity S S1 0.05152(12) -0.27125(10) 0.19042(4) 0.0206(4) Uani d 1 4 S S2 0.12165(12) -0.48419(10) 0.08104(4) 0.0234(5) Uani d 1 4 S S3 0.18570(12) 0.08057(10) 0.19118(5) 0.0229(5) Uani d 1 4 N N1 0.1533(4) -0.2570(3) 0.12824(15) 0.0282(17) Uani d 1 4 N N2 0.1702(4) -0.1515(4) 0.15074(15) 0.0309(18) Uani d 1 4 N N3 -0.1581(4) -0.6042(3) 0.29388(14) 0.0197(14) Uani d 1 4 N N4 -0.0158(4) -0.3347(3) 0.37457(14) 0.0209(15) Uani d 1 4 C C1 0.0944(4) -0.3286(4) 0.14558(16) 0.0178(16) Uani d 1 4 C C2 0.1234(4) -0.1467(4) 0.18442(16) 0.0186(17) Uani d 1 4 C C3 0.0735(4) -0.4462(4) 0.12778(16) 0.0185(17) Uani d 1 4 C C4 0.0251(4) -0.5388(4) 0.14348(16) 0.0181(17) Uani d 1 4 C C5 0.0244(5) -0.6395(4) 0.11596(17) 0.0251(19) Uani d 1 4 C C6 0.0728(5) -0.6237(4) 0.08156(18) 0.0245(18) Uani d 1 4 C C7 0.1381(4) -0.0437(4) 0.21281(17) 0.0202(17) Uani d 1 4 C C8 0.1288(4) -0.0247(4) 0.25657(17) 0.0195(17) Uani d 1 4 C C9 0.1606(5) 0.0896(4) 0.27225(18) 0.0238(18) Uani d 1 4 C C10 0.1920(5) 0.1580(4) 0.24050(18) 0.0254(19) Uani d 1 4 C C11 -0.0206(4) -0.5414(4) 0.18377(17) 0.0186(17) Uani d 1 4 C C12 -0.1322(5) -0.5238(4) 0.17879(17) 0.0238(18) Uani d 1 4 C C13 -0.1769(5) -0.5434(4) 0.21509(17) 0.0239(18) Uani d 1 4 C C14 -0.1109(5) -0.5784(4) 0.25729(17) 0.0213(18) Uani d 1 4 C C15 0.0019(4) -0.5881(4) 0.26380(17) 0.0191(17) Uani d 1 4 C C16 0.0458(4) -0.5685(4) 0.22696(17) 0.0203(17) Uani d 1 4 C C17 0.0927(5) -0.1124(4) 0.28589(17) 0.0209(18) Uani d 1 4 C C18 0.1670(5) -0.1505(4) 0.32579(16) 0.0211(18) Uani d 1 4 C C19 0.1322(5) -0.2269(4) 0.35496(17) 0.0223(18) Uani d 1 4 C C20 0.0225(5) -0.2625(4) 0.34401(17) 0.0225(18) Uani d 1 4 C C21 -0.0515(5) -0.2245(4) 0.30388(17) 0.0232(18) Uani d 1 4 C C22 -0.0160(5) -0.1496(4) 0.27466(17) 0.0199(17) Uani d 1 4 C C23 -0.1349(4) -0.7050(4) 0.32132(17) 0.0178(16) Uani d 1 4 C C24 -0.0655(4) -0.7989(4) 0.31940(17) 0.0218(18) Uani d 1 4 C C25 -0.0555(5) -0.8871(4) 0.35150(17) 0.0245(19) Uani d 1 4 C C26 -0.1155(5) -0.8817(5) 0.38473(18) 0.029(2) Uani d 1 4 C C27 -0.1865(5) -0.7914(4) 0.38540(17) 0.0255(19) Uani d 1 4 C C28 -0.1983(5) -0.7028(4) 0.35335(16) 0.0207(17) Uani d 1 4 C C29 -0.2619(4) -0.5973(3) 0.34470(17) 0.0169(16) Uani d 1 4 C C30 -0.3389(4) -0.5471(4) 0.36538(17) 0.0229(18) Uani d 1 4 C C31 -0.3861(5) -0.4422(4) 0.34936(18) 0.0251(19) Uani d 1 4 C C32 -0.3594(4) -0.3850(4) 0.31299(17) 0.0248(19) Uani d 1 4 C C33 -0.2857(4) -0.4320(4) 0.29175(18) 0.0230(18) Uani d 1 4 C C34 -0.2361(4) -0.5383(4) 0.30815(17) 0.0208(17) Uani d 1 4 C C35 -0.0965(5) -0.3014(4) 0.39629(16) 0.0209(17) Uani d 1 4 C C36 -0.1536(5) -0.1957(4) 0.39237(17) 0.0243(19) Uani d 1 4 C C37 -0.2230(5) -0.1822(4) 0.41956(17) 0.0243(19) Uani d 1 4 C C38 -0.2384(5) -0.2679(4) 0.44962(17) 0.0258(19) Uani d 1 4 C C39 -0.1820(4) -0.3725(4) 0.45300(17) 0.0233(18) Uani d 1 4 C C40 -0.1089(4) -0.3890(4) 0.42634(16) 0.0202(17) Uani d 1 4 C C41 -0.0334(4) -0.4820(4) 0.42330(16) 0.0191(17) Uani d 1 4 C C42 -0.0086(5) -0.5906(4) 0.44422(17) 0.0244(18) Uani d 1 4 C C43 0.0719(4) -0.6577(4) 0.43363(17) 0.0227(18) Uani d 1 4 C C44 0.1294(5) -0.6175(4) 0.40298(17) 0.0251(19) Uani d 1 4 C C45 0.1066(4) -0.5111(4) 0.38168(17) 0.0241(18) Uani d 1 4 C C46 0.0241(4) -0.4435(4) 0.39170(16) 0.0187(17) Uani d 1 4 C C47 0.3542(6) -0.6608(5) 0.0187(2) 0.041(2) Uani d 1 4 C C48 0.2889(6) -0.5670(5) 0.0000(2) 0.041(2) Uani d 1 4 C C49 0.1801(5) -0.5854(4) -0.02314(19) 0.033(2) Uani d 1 4 C C50 0.1338(6) -0.6959(5) -0.02730(19) 0.034(2) Uani d 1 4 C C51 0.2010(6) -0.7890(4) -0.00792(19) 0.033(2) Uani d 1 4 C C52 0.3099(6) -0.7720(5) 0.01470(19) 0.041(3) Uani d 1 4 C C53 0.0528(5) -1.0115(5) 0.0466(2) 0.032(2) Uani d 1 4 C C54 -0.0274(5) -0.9255(5) 0.0310(2) 0.035(2) Uani d 1 4 C C55 0.0797(5) -1.0839(5) 0.01477(19) 0.034(2) Uani d 1 4 H H5 -0.007706 -0.712178 0.121298 0.0301 Uiso d 1 4 H H6 0.079138 -0.683138 0.060133 0.0294 Uiso d 1 4 H H9 0.160286 0.117025 0.302158 0.0285 Uiso d 1 4 H H10 0.214437 0.237971 0.245276 0.0305 Uiso d 1 4 H H12 -0.178814 -0.497897 0.14989 0.0286 Uiso d 1 4 H H13 -0.254493 -0.532449 0.210968 0.0287 Uiso d 1 4 H H15 0.049141 -0.608025 0.293384 0.023 Uiso d 1 4 H H16 0.124126 -0.573935 0.231616 0.0244 Uiso d 1 4 H H18 0.24226 -0.12464 0.333373 0.0253 Uiso d 1 4 H H19 0.183561 -0.254653 0.382425 0.0267 Uiso d 1 4 H H21 -0.126909 -0.249705 0.296302 0.0278 Uiso d 1 4 H H22 -0.066819 -0.123729 0.246712 0.0239 Uiso d 1 4 H H24 -0.025907 -0.802183 0.296463 0.0262 Uiso d 1 4 H H25 -0.007755 -0.952086 0.351181 0.0294 Uiso d 1 4 H H26 -0.106321 -0.942366 0.40727 0.0347 Uiso d 1 4 H H27 -0.227616 -0.789712 0.407842 0.0306 Uiso d 1 4 H H30 -0.357979 -0.585781 0.390274 0.0275 Uiso d 1 4 H H31 -0.438246 -0.407437 0.363346 0.0301 Uiso d 1 4 H H32 -0.393283 -0.311463 0.302638 0.0298 Uiso d 1 4 H H33 -0.268706 -0.393087 0.266455 0.0276 Uiso d 1 4 H H36 -0.144363 -0.135802 0.371602 0.0291 Uiso d 1 4 H H37 -0.262999 -0.110388 0.417867 0.0292 Uiso d 1 4 H H38 -0.288174 -0.254541 0.468113 0.0309 Uiso d 1 4 H H39 -0.193216 -0.432608 0.473324 0.028 Uiso d 1 4 H H42 -0.046839 -0.618079 0.465614 0.0293 Uiso d 1 4 H H43 0.088782 -0.733092 0.447442 0.0272 Uiso d 1 4 H H44 0.186117 -0.66535 0.396714 0.0301 Uiso d 1 4 H H45 0.146127 -0.484228 0.360623 0.029 Uiso d 1 4 H H47 0.430455 -0.649014 0.034506 0.0486 Uiso d 1 4 H H48 0.319113 -0.489657 0.003048 0.0493 Uiso d 1 4 H H49 0.135223 -0.520298 -0.036701 0.0393 Uiso d 1 4 H H50 0.057556 -0.707683 -0.043111 0.0404 Uiso d 1 4 H H51 0.170673 -0.866215 -0.010397 0.04 Uiso d 1 4 H H52 0.355441 -0.837103 0.027747 0.0498 Uiso d 1 4 H H53 0.088414 -1.02006 0.078687 0.0379 Uiso d 1 4 H H54 -0.045758 -0.873053 0.052479 0.0422 Uiso d 1 4 H H55 0.136002 -1.141824 0.024952 0.0402 Uiso d 1 4 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 _atom_site_aniso_type_symbol S1 0.0196(8) 0.0148(5) 0.0322(7) -0.0022(5) 0.0154(6) -0.0014(5) S S2 0.0256(9) 0.0196(6) 0.0296(7) -0.0003(5) 0.0154(6) -0.0014(5) S S3 0.0218(8) 0.0142(5) 0.0351(7) -0.0020(5) 0.0120(6) 0.0033(5) S N1 0.037(3) 0.019(2) 0.036(3) -0.0170(19) 0.021(2) -0.0059(18) N N2 0.042(4) 0.025(2) 0.032(3) -0.010(2) 0.021(2) -0.0036(19) N N3 0.015(3) 0.0169(19) 0.030(2) 0.0035(16) 0.0120(19) 0.0006(17) N N4 0.023(3) 0.0131(18) 0.031(2) 0.0013(17) 0.014(2) 0.0045(16) N C1 0.015(3) 0.012(2) 0.028(3) 0.0011(18) 0.010(2) 0.0005(19) C C2 0.013(3) 0.021(2) 0.022(3) -0.0033(19) 0.006(2) 0.0048(19) C C3 0.014(3) 0.019(2) 0.024(3) -0.0001(19) 0.008(2) -0.0013(19) C C4 0.017(3) 0.014(2) 0.024(3) 0.0014(19) 0.007(2) -0.0002(18) C C5 0.029(4) 0.020(2) 0.029(3) -0.006(2) 0.013(2) -0.002(2) C C6 0.019(3) 0.023(2) 0.032(3) 0.003(2) 0.009(2) -0.006(2) C C7 0.017(3) 0.016(2) 0.029(3) -0.0009(19) 0.008(2) 0.0030(19) C C8 0.012(3) 0.017(2) 0.031(3) -0.0019(19) 0.010(2) 0.004(2) C C9 0.023(3) 0.017(2) 0.034(3) -0.009(2) 0.011(2) -0.005(2) C C10 0.020(3) 0.018(2) 0.040(3) -0.009(2) 0.011(2) -0.001(2) C C11 0.019(3) 0.012(2) 0.029(3) -0.0021(19) 0.014(2) -0.0006(19) C C12 0.022(3) 0.023(2) 0.026(3) 0.008(2) 0.006(2) 0.004(2) C C13 0.014(3) 0.029(3) 0.031(3) -0.001(2) 0.010(2) 0.000(2) C C14 0.023(3) 0.015(2) 0.031(3) -0.005(2) 0.015(2) -0.003(2) C C15 0.018(3) 0.012(2) 0.029(3) -0.0025(19) 0.008(2) 0.0021(19) C C16 0.013(3) 0.018(2) 0.035(3) -0.0015(19) 0.015(2) -0.002(2) C C17 0.021(3) 0.017(2) 0.027(3) 0.004(2) 0.011(2) -0.002(2) C C18 0.019(3) 0.016(2) 0.030(3) -0.003(2) 0.010(2) -0.004(2) C C19 0.022(3) 0.018(2) 0.027(3) 0.005(2) 0.008(2) 0.004(2) C C20 0.029(4) 0.016(2) 0.025(3) -0.002(2) 0.013(2) -0.002(2) C C21 0.016(3) 0.023(2) 0.034(3) -0.004(2) 0.013(2) -0.004(2) C C22 0.023(3) 0.010(2) 0.029(3) -0.0022(19) 0.009(2) -0.0018(19) C C23 0.014(3) 0.010(2) 0.030(3) -0.0006(18) 0.007(2) -0.0016(18) C C24 0.019(3) 0.017(2) 0.033(3) -0.002(2) 0.014(2) -0.002(2) C C25 0.021(3) 0.016(2) 0.038(3) -0.003(2) 0.011(2) -0.005(2) C C26 0.028(4) 0.030(3) 0.030(3) -0.008(2) 0.010(3) 0.003(2) C C27 0.026(4) 0.024(3) 0.029(3) -0.007(2) 0.012(2) -0.002(2) C C28 0.022(3) 0.016(2) 0.026(3) -0.004(2) 0.008(2) -0.0034(19) C C29 0.014(3) 0.0062(19) 0.033(3) -0.0021(17) 0.010(2) -0.0049(18) C C30 0.021(3) 0.020(2) 0.028(3) -0.002(2) 0.007(2) -0.006(2) C C31 0.017(3) 0.024(2) 0.036(3) -0.003(2) 0.011(2) -0.006(2) C C32 0.018(3) 0.022(2) 0.035(3) -0.003(2) 0.007(2) -0.006(2) C C33 0.016(3) 0.022(2) 0.029(3) 0.000(2) 0.004(2) -0.003(2) C C34 0.010(3) 0.029(3) 0.025(3) 0.000(2) 0.008(2) 0.000(2) C C35 0.020(3) 0.021(2) 0.024(3) -0.005(2) 0.011(2) -0.003(2) C C36 0.029(4) 0.015(2) 0.031(3) -0.008(2) 0.011(2) -0.002(2) C C37 0.024(3) 0.016(2) 0.036(3) 0.001(2) 0.012(2) -0.002(2) C C38 0.021(3) 0.029(3) 0.033(3) 0.002(2) 0.017(2) -0.005(2) C C39 0.018(3) 0.027(3) 0.025(3) -0.006(2) 0.007(2) 0.000(2) C C40 0.015(3) 0.021(2) 0.026(3) -0.004(2) 0.008(2) -0.002(2) C C41 0.013(3) 0.019(2) 0.027(3) -0.0036(19) 0.007(2) -0.0034(19) C C42 0.023(3) 0.020(2) 0.030(3) -0.003(2) 0.008(2) 0.001(2) C C43 0.021(3) 0.009(2) 0.038(3) -0.0020(19) 0.007(2) 0.000(2) C C44 0.018(3) 0.028(3) 0.030(3) 0.001(2) 0.007(2) -0.001(2) C C45 0.016(3) 0.032(3) 0.028(3) 0.001(2) 0.011(2) -0.002(2) C C46 0.017(3) 0.015(2) 0.025(3) -0.0050(19) 0.006(2) 0.0004(18) C C47 0.029(4) 0.051(4) 0.040(4) 0.008(3) 0.008(3) -0.002(3) C C48 0.042(5) 0.045(4) 0.037(4) 0.017(3) 0.014(3) 0.003(3) C C49 0.038(4) 0.023(3) 0.040(3) 0.010(2) 0.015(3) 0.007(2) C C50 0.036(4) 0.034(3) 0.036(3) 0.009(3) 0.018(3) 0.006(2) C C51 0.053(5) 0.019(2) 0.037(3) 0.009(3) 0.026(3) 0.007(2) C C52 0.056(5) 0.041(3) 0.031(3) 0.026(3) 0.020(3) 0.008(3) C C53 0.031(4) 0.032(3) 0.034(3) -0.003(3) 0.013(3) 0.005(2) C C54 0.039(4) 0.034(3) 0.038(3) 0.011(3) 0.020(3) -0.003(3) C C55 0.030(4) 0.031(3) 0.043(4) 0.018(3) 0.015(3) 0.005(3) C loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' 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 C1 S1 C2 . . 87.0(2) C3 S2 C6 . . 91.2(3) C7 S3 C10 . . 92.1(3) N2 N1 C1 . . 112.5(5) N1 N2 C2 . . 112.3(5) C14 N3 C23 . . 124.5(4) C14 N3 C34 . . 127.3(4) C23 N3 C34 . . 108.2(4) C20 N4 C35 . . 124.2(4) C20 N4 C46 . . 127.8(5) C35 N4 C46 . . 107.7(4) S1 C1 N1 . . 114.2(3) S1 C1 C3 . . 125.7(4) N1 C1 C3 . . 120.1(5) S1 C2 N2 . . 114.0(4) S1 C2 C7 . . 127.0(4) N2 C2 C7 . . 119.0(5) S2 C3 C1 . . 117.8(4) S2 C3 C4 . . 111.9(4) C1 C3 C4 . . 130.1(5) C3 C4 C5 . . 111.0(5) C3 C4 C11 . . 127.5(4) C5 C4 C11 . . 121.5(4) C4 C5 C6 . . 114.1(5) C4 C5 H5 . . 122.94 C6 C5 H5 . . 122.94 S2 C6 C5 . . 111.7(4) S2 C6 H6 . . 124.17 C5 C6 H6 . . 124.18 S3 C7 C2 . . 116.6(4) S3 C7 C8 . . 111.1(3) C2 C7 C8 . . 132.1(5) C7 C8 C9 . . 112.2(5) C7 C8 C17 . . 125.8(4) C9 C8 C17 . . 122.0(5) C8 C9 C10 . . 113.7(5) C8 C9 H9 . . 123.15 C10 C9 H9 . . 123.15 S3 C10 C9 . . 110.9(4) S3 C10 H10 . . 124.55 C9 C10 H10 . . 124.55 C4 C11 C12 . . 121.0(4) C4 C11 C16 . . 120.8(5) C12 C11 C16 . . 118.1(5) C11 C12 C13 . . 120.6(4) C11 C12 H12 . . 119.72 C13 C12 H12 . . 119.72 C12 C13 C14 . . 120.7(5) C12 C13 H13 . . 119.67 C14 C13 H13 . . 119.67 N3 C14 C13 . . 120.4(5) N3 C14 C15 . . 120.1(4) C13 C14 C15 . . 119.5(5) C14 C15 C16 . . 119.2(4) C14 C15 H15 . . 120.38 C16 C15 H15 . . 120.38 C11 C16 C15 . . 121.6(5) C11 C16 H16 . . 119.2 C15 C16 H16 . . 119.2 C8 C17 C18 . . 119.3(5) C8 C17 C22 . . 120.1(4) C18 C17 C22 . . 120.4(5) C17 C18 C19 . . 119.7(5) C17 C18 H18 . . 120.13 C19 C18 H18 . . 120.13 C18 C19 C20 . . 119.7(4) C18 C19 H19 . . 120.16 C20 C19 H19 . . 120.15 N4 C20 C19 . . 120.4(4) N4 C20 C21 . . 119.2(5) C19 C20 C21 . . 120.3(5) C20 C21 C22 . . 119.7(5) C20 C21 H21 . . 120.13 C22 C21 H21 . . 120.13 C17 C22 C21 . . 120.0(4) C17 C22 H22 . . 119.98 C21 C22 H22 . . 119.98 N3 C23 C24 . . 129.8(5) N3 C23 C28 . . 108.9(4) C24 C23 C28 . . 121.2(4) C23 C24 C25 . . 118.2(5) C23 C24 H24 . . 120.88 C25 C24 H24 . . 120.88 C24 C25 C26 . . 120.2(5) C24 C25 H25 . . 119.91 C26 C25 H25 . . 119.91 C25 C26 C27 . . 121.3(5) C25 C26 H26 . . 119.35 C27 C26 H26 . . 119.35 C26 C27 C28 . . 119.4(6) C26 C27 H27 . . 120.31 C28 C27 H27 . . 120.31 C23 C28 C27 . . 119.6(5) C23 C28 C29 . . 106.3(4) C27 C28 C29 . . 134.1(6) C28 C29 C30 . . 132.8(5) C28 C29 C34 . . 108.2(5) C30 C29 C34 . . 119.0(4) C29 C30 C31 . . 119.0(5) C29 C30 H30 . . 120.49 C31 C30 H30 . . 120.5 C30 C31 C32 . . 121.1(5) C30 C31 H31 . . 119.44 C32 C31 H31 . . 119.44 C31 C32 C33 . . 121.4(5) C31 C32 H32 . . 119.3 C33 C32 H32 . . 119.3 C32 C33 C34 . . 118.0(5) C32 C33 H33 . . 121.02 C34 C33 H33 . . 121.01 N3 C34 C29 . . 108.3(4) N3 C34 C33 . . 130.2(5) C29 C34 C33 . . 121.5(5) N4 C35 C36 . . 128.1(5) N4 C35 C40 . . 109.4(4) C36 C35 C40 . . 122.4(5) C35 C36 C37 . . 116.5(5) C35 C36 H36 . . 121.73 C37 C36 H36 . . 121.73 C36 C37 C38 . . 122.8(5) C36 C37 H37 . . 118.61 C38 C37 H37 . . 118.61 C37 C38 C39 . . 120.2(6) C37 C38 H38 . . 119.89 C39 C38 H38 . . 119.89 C38 C39 C40 . . 118.7(5) C38 C39 H39 . . 120.63 C40 C39 H39 . . 120.63 C35 C40 C39 . . 119.3(5) C35 C40 C41 . . 107.4(5) C39 C40 C41 . . 133.3(5) C40 C41 C42 . . 134.4(5) C40 C41 C46 . . 106.1(4) C42 C41 C46 . . 119.5(5) C41 C42 C43 . . 118.8(5) C41 C42 H42 . . 120.59 C43 C42 H42 . . 120.59 C42 C43 C44 . . 121.0(4) C42 C43 H43 . . 119.51 C44 C43 H43 . . 119.51 C43 C44 C45 . . 121.6(5) C43 C44 H44 . . 119.22 C45 C44 H44 . . 119.21 C44 C45 C46 . . 117.7(5) C44 C45 H45 . . 121.14 C46 C45 H45 . . 121.14 N4 C46 C41 . . 109.4(5) N4 C46 C45 . . 129.2(5) C41 C46 C45 . . 121.4(4) C48 C47 C52 . . 120.1(6) C48 C47 H47 . . 119.93 C52 C47 H47 . . 119.93 C47 C48 C49 . . 119.3(6) C47 C48 H48 . . 120.35 C49 C48 H48 . . 120.35 C48 C49 C50 . . 121.6(5) C48 C49 H49 . . 119.22 C50 C49 H49 . . 119.22 C49 C50 C51 . . 118.1(6) C49 C50 H50 . . 120.94 C51 C50 H50 . . 120.94 C50 C51 C52 . . 120.9(5) C50 C51 H51 . . 119.56 C52 C51 H51 . . 119.56 C47 C52 C51 . . 120.0(6) C47 C52 H52 . . 120 C51 C52 H52 . . 120 C54 C53 C55 . . 118.7(5) C54 C53 H53 . . 120.65 C55 C53 H53 . . 120.65 C53 C54 C55 . 3_535 120.2(6) C53 C54 H54 . . 119.91 C55 C54 H54 3_535 . 119.91 C53 C55 C54 . 3_535 121.1(5) C53 C55 H55 . . 119.45 C54 C55 H55 3_535 . 119.45 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance S1 C1 . 1.723(6) S1 C2 . 1.728(5) S2 C3 . 1.740(6) S2 C6 . 1.717(5) S3 C7 . 1.742(5) S3 C10 . 1.722(5) N1 N2 . 1.378(6) N1 C1 . 1.308(7) N2 C2 . 1.311(8) N3 C14 . 1.424(8) N3 C23 . 1.409(6) N3 C34 . 1.399(7) N4 C20 . 1.422(7) N4 C35 . 1.405(8) N4 C46 . 1.393(6) C1 C3 . 1.452(6) C2 C7 . 1.445(6) C3 C4 . 1.372(7) C4 C5 . 1.424(7) C4 C11 . 1.484(8) C5 C6 . 1.355(9) C5 H5 . 0.96 C6 H6 . 0.96 C7 C8 . 1.379(8) C8 C9 . 1.417(6) C8 C17 . 1.492(7) C9 C10 . 1.380(8) C9 H9 . 0.96 C10 H10 . 0.96 C11 C12 . 1.388(8) C11 C16 . 1.384(6) C12 C13 . 1.383(9) C12 H12 . 0.96 C13 C14 . 1.383(7) C13 H13 . 0.96 C14 C15 . 1.385(8) C15 C16 . 1.392(8) C15 H15 . 0.96 C16 H16 . 0.96 C17 C18 . 1.385(6) C17 C22 . 1.386(8) C18 C19 . 1.398(8) C18 H18 . 0.96 C19 C20 . 1.392(8) C19 H19 . 0.96 C20 C21 . 1.388(7) C21 C22 . 1.392(8) C21 H21 . 0.96 C22 H22 . 0.96 C23 C24 . 1.399(7) C23 C28 . 1.414(8) C24 C25 . 1.386(7) C24 H24 . 0.96 C25 C26 . 1.414(9) C25 H25 . 0.96 C26 C27 . 1.374(8) C26 H26 . 0.96 C27 C28 . 1.387(7) C27 H27 . 0.96 C28 C29 . 1.436(6) C29 C30 . 1.413(8) C29 C34 . 1.409(8) C30 C31 . 1.372(7) C30 H30 . 0.96 C31 C32 . 1.400(8) C31 H31 . 0.96 C32 C33 . 1.375(8) C32 H32 . 0.96 C33 C34 . 1.400(7) C33 H33 . 0.96 C35 C36 . 1.399(7) C35 C40 . 1.393(7) C36 C37 . 1.363(9) C36 H36 . 0.96 C37 C38 . 1.390(7) C37 H37 . 0.96 C38 C39 . 1.385(7) C38 H38 . 0.96 C39 C40 . 1.393(8) C39 H39 . 0.96 C40 C41 . 1.450(7) C41 C42 . 1.395(6) C41 C46 . 1.418(8) C42 C43 . 1.379(8) C42 H42 . 0.96 C43 C44 . 1.402(8) C43 H43 . 0.96 C44 C45 . 1.375(7) C44 H44 . 0.96 C45 C46 . 1.396(8) C45 H45 . 0.96 C47 C48 . 1.381(9) C47 C52 . 1.385(9) C47 H47 . 0.96 C48 C49 . 1.377(9) C48 H48 . 0.96 C49 C50 . 1.387(8) C49 H49 . 0.96 C50 C51 . 1.391(8) C50 H50 . 0.96 C51 C52 . 1.373(9) C51 H51 . 0.96 C52 H52 . 0.96 C53 C54 . 1.401(8) C53 C55 . 1.382(9) C53 H53 . 0.96 C54 C55 3_535 1.369(8) C54 H54 . 0.96 C55 H55 . 0.96 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA C44 H44 N1 2_545 0.96 2.57 3.516(8) 168.51