#------------------------------------------------------------------------------ #$Date: 2017-10-13 06:28:26 +0100 (Fri, 13 Oct 2017) $ #$Revision: 201972 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/53/2105303.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_2105303 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_coeditor_code RY5046 _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 'C48 H32 N4 O0.5 S3' _chemical_formula_weight 769 _chemical_name_systematic ' ?' _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 104.005(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.9004(5) _cell_length_b 37.1950(17) _cell_length_c 11.6645(6) _cell_measurement_reflns_used 33969 _cell_measurement_temperature 100 _cell_measurement_theta_max 28.2 _cell_measurement_theta_min 2.4 _cell_volume 3746.8(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 CCD' _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 0.0509 _diffrn_reflns_av_sigmaI/netI 0.0499 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 49 _diffrn_reflns_limit_k_min -49 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 63184 _diffrn_reflns_theta_full 28.29 _diffrn_reflns_theta_max 28.29 _diffrn_reflns_theta_min 1.09 _exptl_absorpt_coefficient_mu 0.242 _exptl_absorpt_correction_T_max 0.97 _exptl_absorpt_correction_T_min 0.91 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour 'clear yellow' _exptl_crystal_density_diffrn 1.3628 _exptl_crystal_description block _exptl_crystal_F_000 1600 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.50 _refine_diff_density_min -0.41 _refine_ls_abs_structure_details ' 9015 of Friedel pairs used in the refinement' _refine_ls_abs_structure_Flack 0.47(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 2.27 _refine_ls_hydrogen_treatment constr _refine_ls_number_constraints 257 _refine_ls_number_parameters 1001 _refine_ls_number_reflns 18431 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0649 _refine_ls_R_factor_gt 0.0564 _refine_ls_shift/su_max 0.0489 _refine_ls_shift/su_mean 0.0043 _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 0.0696 _refine_ls_wR_factor_ref 0.0708 _reflns_number_gt 16044 _reflns_number_total 18431 _reflns_threshold_expression I>3\s(I) _iucr_refine_instructions_details ; 175 0 0 1 1.066670 0.000000 0.000000 0.000000 0.000000 0.470044 100001 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 0.840863 0.776496 0.198974 0.018854 0.015424 0.014574 0.003576 0.000493 0.003381 0111111111 S2 4 2 1.000000 0.955561 0.671764 0.066134 0.015337 0.015848 0.026176 0.002187 0.006619 0.002128 0111111111 S3 4 2 1.000000 1.025742 0.782127 0.582566 0.018904 0.030826 0.015922-0.002596-0.003898 0.009053 0111111111 N1 3 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0.012272 0.022585 0.024178 0.000058 0.003226 0.006272 0111111111 C16 1 2 1.000000 0.557430 0.758410-0.126821 0.013178 0.017274 0.025567-0.003441 0.001887-0.002368 0111111111 C17 1 2 1.000000 0.802076 0.851945 0.336529 0.015519 0.017336 0.018471 0.006013 0.006243-0.002369 0111111111 C18 1 2 1.000000 0.645725 0.843942 0.285727 0.013204 0.021339 0.016604-0.000187 0.002589 0.001471 0111111111 C19 1 2 1.000000 0.558884 0.866186 0.200816 0.012314 0.018112 0.016288-0.000387 0.003241-0.002784 0111111111 C20 1 2 1.000000 0.622827 0.897189 0.163108 0.016827 0.018331 0.015069 0.004772 0.004596-0.000820 0111111111 C21 1 2 1.000000 0.778794 0.904317 0.206714 0.018065 0.017393 0.022948-0.002897 0.005440 0.005536 0111111111 C22 1 2 1.000000 0.867855 0.881922 0.293841 0.009820 0.019145 0.029448 0.000879 0.001295 0.003480 0111111111 C23 1 2 1.000000 0.329444 0.864045-0.159004 0.009877 0.017798 0.014666-0.000313 0.002238 0.001224 0111111111 C24 1 2 1.000000 0.266817 0.849476-0.070712 0.018950 0.023532 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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 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 H55 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H56 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H58 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H59 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H61 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H62 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H64 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H65 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H67 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H68 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H70 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H71 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H72 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H73 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H76 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H77 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H78 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H79 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H82 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H83 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H84 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H85 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H88 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H89 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H90 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H91 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H931 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H932 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H933 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H951 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H952 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H961 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H962 0.000000-0.100000-0.100000-0.100000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 H963 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 0.057101 0.639937 0.301308 000 0 0 0 0.47 0.29 max2 1 1 1.000000 0.055770 0.330361 0.412340 000 0 0 0 0.37 0.24 max3 1 1 1.000000 0.035440 0.581548 0.015721 000 0 0 0 0.29 0.22 max4 1 1 1.000000 0.011929 0.154820 0.745508 000 0 0 0 0.29 0.22 max5 1 1 1.000000 0.166200 0.836424 0.135011 000 0 0 0 0.30 0.21 max6 1 1 1.000000 0.308958 0.672662 0.805138 000 0 0 0 0.50 0.21 max7 1 1 1.000000 0.343204 0.644115 0.798429 000 0 0 0 0.24 0.20 max8 1 1 1.000000 0.001053 0.729002 0.479268 000 0 0 0 0.32 0.20 max9 1 1 1.000000 0.001321 0.449016 0.216323 000 0 0 0 0.29 0.20 max10 1 1 1.000000 0.191556 0.319857 0.407737 000 0 0 0 0.30 0.20 -------------------------- Fourier minima -------------------------- 1 1 1 min1 1 1 1.000000 0.237824 0.064258 0.631669 000 0 0 0 0.29 0.26 min2 1 1 1.000000 0.207233 0.164134 0.498076 000 0 0 0 0.32 0.26 min3 1 1 1.000000 0.355517 0.865588 0.756349 000 0 0 0 0.32 0.25 min4 1 1 1.000000 0.426279 0.934118 0.988656 000 0 0 0 0.32 0.24 min5 1 1 1.000000 0.498660 0.915884 0.165396 000 0 0 0 0.28 0.23 min6 1 1 1.000000 0.200776 0.839891 0.334138 000 0 0 0 0.41 0.22 min7 1 1 1.000000 0.223401 0.071195 0.677440 000 0 0 0 0.34 0.22 min8 1 1 1.000000 0.303880 0.093612 0.777942 000 0 0 0 0.30 0.21 min9 1 1 1.000000 0.303362 0.064115 0.648999 000 0 0 0 0.28 0.21 min10 1 1 1.000000 0.114295 0.197289 0.043831 000 0 0 0 0.35 0.20 ------------------------------------------------------------------------ Version Jana2006 title cell 8.9004 37.195 11.6645 90 104.0045 90 esdcell 0.0005 0.0017 0.0006 0 0.0026 0 spgroup P21 4 22 lattice P symmetry x y z symmetry -x y+1/2 -z unitsnumb 4 chemform C48 H32 N4 S3 O0.5 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 atom O atradius 0.74 color 254003000 twin 2 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -1.0000 roundmethod 1 end ******************************************************************************* contour end contour dist angles 1 plane N1 N2 C1 C2 S1 plane S2 C3 C4 C5 C6 plane S3 C7 C8 C9 C10 plane C11 C12 C13 C14 C15 C16 plane C17 C18 C19 C20 C21 C22 plane N3 C23 C24 C25 C26 C27 C28 C29 C30 C31 C32 C33 C34 plane N4 C35 C36 C37 C38 C39 C40 C41 C42 C43 C44 C45 C46 plane N5 N6 C47 C48 S5 plane S5 C49 C50 C51 C52 plane S6 C53 C54 C55 C56 plane C57 C58 C59 C60 C61 C62 plane C63 C64 C65 C66 C67 C68 plane N7 C69 C70 C71 C72 C73 C74 C75 C76 C77 C78 C79 C80 plane N8 C81 C82 C83 C84 C85 C86 C87 C88 C89 C90 C91 C92 end dist fourier maptype 6 end fourier refine cycles 100 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 C16 C14 0.96 H15 keep ADP riding C15 1.2 H15 keep hydro triang C16 2 1 C15 C11 0.96 H16 keep ADP riding C16 1.2 H16 keep hydro triang C18 2 1 C19 C17 0.96 H18 keep ADP riding C18 1.2 H18 keep hydro triang C19 2 1 C18 C20 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 C25 C23 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 C28 C26 0.96 H27 keep ADP riding C27 1.2 H27 keep hydro triang C30 2 1 C29 C31 0.96 H30 keep ADP riding C30 1.2 H30 keep hydro triang C31 2 1 C32 C30 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 C35 C37 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 C51 2 1 C52 C50 0.96 H51 keep ADP riding C51 1.2 H51 keep hydro triang C52 2 1 C51 S5 0.96 H52 keep ADP riding C52 1.2 H52 keep hydro triang C55 2 1 C56 C54 0.96 H55 keep ADP riding C55 1.2 H55 keep hydro triang C56 2 1 C55 S6 0.96 H56 keep ADP riding C56 1.2 H56 keep hydro triang C58 2 1 C57 C59 0.96 H58 keep ADP riding C58 1.2 H58 keep hydro triang C59 2 1 C60 C58 0.96 H59 keep ADP riding C59 1.2 H59 keep hydro triang C61 2 1 C60 C62 0.96 H61 keep ADP riding C61 1.2 H61 keep hydro triang C62 2 1 C57 C61 0.96 H62 keep ADP riding C62 1.2 H62 keep hydro triang C64 2 1 C63 C65 0.96 H64 keep ADP riding C64 1.2 H64 keep hydro triang C65 2 1 C66 C64 0.96 H65 keep ADP riding C65 1.2 H65 keep hydro triang C67 2 1 C66 C68 0.96 H67 keep ADP riding C67 1.2 H67 keep hydro triang C68 2 1 C67 C63 0.96 H68 keep ADP riding C68 1.2 H68 keep hydro triang C70 2 1 C69 C71 0.96 H70 keep ADP riding C70 1.2 H70 keep hydro triang C71 2 1 C72 C70 0.96 H71 keep ADP riding C71 1.2 H71 keep hydro triang C72 2 1 C73 C71 0.96 H72 keep ADP riding C72 1.2 H72 keep hydro triang C73 2 1 C72 C74 0.96 H73 keep ADP riding C73 1.2 H73 keep hydro triang C76 2 1 C77 C75 0.96 H76 keep ADP riding C76 1.2 H76 keep hydro triang C77 2 1 C76 C78 0.96 H77 keep ADP riding C77 1.2 H77 keep hydro triang C78 2 1 C79 C77 0.96 H78 keep ADP riding C78 1.2 H78 keep hydro triang C79 2 1 C80 C78 0.96 H79 keep ADP riding C79 1.2 H79 keep hydro triang C82 2 1 C83 C81 0.96 H82 keep ADP riding C82 1.2 H82 keep hydro triang C83 2 1 C84 C82 0.96 H83 keep ADP riding C83 1.2 H83 keep hydro triang C84 2 1 C83 C85 0.96 H84 keep ADP riding C84 1.2 H84 keep hydro triang C85 2 1 C84 C86 0.96 H85 keep ADP riding C85 1.2 H85 keep hydro triang C88 2 1 C89 C87 0.96 H88 keep ADP riding C88 1.2 H88 keep hydro triang C89 2 1 C88 C90 0.96 H89 keep ADP riding C89 1.2 H89 keep hydro triang C90 2 1 C89 C91 0.96 H90 keep ADP riding C90 1.2 H90 keep hydro triang C91 2 1 C90 C92 0.96 H91 keep ADP riding C91 1.2 H91 keep hydro tetrahed C93 1 3 C94 0.96 H931 H932 H933 keep ADP riding C93 1.2 H931 H932 H933 keep hydro tetrahed C95 2 2 C94 C96 0.96 H951 H952 keep ADP riding C95 1.2 H951 H952 keep hydro tetrahed C96 1 3 C95 0.96 H961 H962 H963 keep ADP riding C96 1.2 H961 H962 H963 end refine ; _cod_data_source_file ry5046.cif _cod_data_source_block hemi_mek _cod_database_code 2105303 _cod_database_fobs_code 2105303 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z 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 0.84086(10) 0.77650(2) 0.19897(7) 0.0169(2) Uani d 1 2 S S2 0.95556(10) 0.67176(2) 0.06613(8) 0.0188(3) Uani d 1 2 S S3 1.02574(11) 0.78213(2) 0.58257(7) 0.0233(3) Uani d 1 2 N N1 0.9745(3) 0.71718(7) 0.2731(2) 0.0196(9) Uani d 1 2 N N2 0.9886(3) 0.73775(7) 0.3720(2) 0.0194(9) Uani d 1 2 N N3 0.4646(3) 0.85421(7) -0.1924(2) 0.0189(9) Uani d 1 2 N N4 0.5260(3) 0.92147(7) 0.0864(2) 0.0168(9) Uani d 1 2 C C1 0.9030(4) 0.73328(8) 0.1749(3) 0.0157(10) Uani d 1 2 C C2 0.9228(4) 0.76965(8) 0.3476(3) 0.0152(10) Uani d 1 2 C C3 0.8802(4) 0.71508(8) 0.0632(3) 0.0134(10) Uani d 1 2 C C4 0.8015(4) 0.72454(8) -0.0488(3) 0.0166(10) Uani d 1 2 C C5 0.7993(4) 0.69608(9) -0.1316(3) 0.0219(11) Uani d 1 2 C C6 0.8789(4) 0.66638(9) -0.0813(3) 0.0236(12) Uani d 1 2 C C7 0.9327(4) 0.79569(8) 0.4417(3) 0.0165(10) Uani d 1 2 C C8 0.8903(4) 0.83178(9) 0.4404(3) 0.0172(10) Uani d 1 2 C C9 0.9369(4) 0.84747(9) 0.5538(3) 0.0216(11) Uani d 1 2 C C10 1.0084(4) 0.82419(10) 0.6379(3) 0.0252(12) Uani d 1 2 C C11 0.7170(4) 0.75902(8) -0.0847(3) 0.0163(10) Uani d 1 2 C C12 0.7951(4) 0.79205(8) -0.0807(3) 0.0167(10) Uani d 1 2 C C13 0.7114(4) 0.82353(9) -0.1153(3) 0.0181(10) Uani d 1 2 C C14 0.5534(4) 0.82222(8) -0.1548(3) 0.0171(10) Uani d 1 2 C C15 0.4756(4) 0.78949(9) -0.1617(3) 0.0199(11) Uani d 1 2 C C16 0.5574(4) 0.75841(9) -0.1268(3) 0.0192(11) Uani d 1 2 C C17 0.8021(4) 0.85194(8) 0.3365(3) 0.0167(10) Uani d 1 2 C C18 0.6457(4) 0.84394(9) 0.2857(3) 0.0172(10) Uani d 1 2 C C19 0.5589(4) 0.86619(8) 0.2008(3) 0.0156(10) Uani d 1 2 C C20 0.6228(4) 0.89719(8) 0.1631(3) 0.0166(10) Uani d 1 2 C C21 0.7788(4) 0.90432(8) 0.2067(3) 0.0194(11) Uani d 1 2 C C22 0.8679(4) 0.88192(8) 0.2938(3) 0.0201(11) Uani d 1 2 C C23 0.3294(4) 0.86405(8) -0.1590(3) 0.0142(10) Uani d 1 2 C C24 0.2668(4) 0.84948(9) -0.0707(3) 0.0179(10) Uani d 1 2 C C25 0.1314(4) 0.86475(9) -0.0540(3) 0.0208(11) Uani d 1 2 C C26 0.0626(4) 0.89394(9) -0.1218(3) 0.0221(12) Uani d 1 2 C C27 0.1281(4) 0.90857(9) -0.2082(3) 0.0193(11) Uani d 1 2 C C28 0.2601(4) 0.89346(8) -0.2287(3) 0.0170(11) Uani d 1 2 C C29 0.3559(4) 0.90119(9) -0.3109(3) 0.0182(11) Uani d 1 2 C C30 0.3437(5) 0.92573(8) -0.4014(3) 0.0221(12) Uani d 1 2 C C31 0.4534(5) 0.92510(9) -0.4687(3) 0.0283(14) Uani d 1 2 C C32 0.5760(5) 0.90042(9) -0.4424(3) 0.0237(12) Uani d 1 2 C C33 0.5915(4) 0.87587(9) -0.3512(3) 0.0192(11) Uani d 1 2 C C34 0.4788(4) 0.87628(8) -0.2860(3) 0.0171(10) Uani d 1 2 C C35 0.5595(4) 0.93935(8) -0.0109(3) 0.0180(10) Uani d 1 2 C C36 0.6852(5) 0.93443(9) -0.0617(3) 0.0239(12) Uani d 1 2 C C37 0.6896(5) 0.95562(9) -0.1592(3) 0.0281(13) Uani d 1 2 C C38 0.5734(4) 0.98083(9) -0.2049(3) 0.0249(12) Uani d 1 2 C C39 0.4488(5) 0.98456(9) -0.1542(3) 0.0218(12) Uani d 1 2 C C40 0.4420(4) 0.96412(8) -0.0564(3) 0.0185(11) Uani d 1 2 C C41 0.3302(4) 0.96183(8) 0.0164(3) 0.0186(11) Uani d 1 2 C C42 0.1944(4) 0.98069(9) 0.0168(3) 0.0225(12) Uani d 1 2 C C43 0.1166(4) 0.97310(9) 0.1047(3) 0.0243(12) Uani d 1 2 C C44 0.1800(4) 0.94767(10) 0.1934(3) 0.0265(12) Uani d 1 2 C C45 0.3119(4) 0.92869(9) 0.1942(3) 0.0196(11) Uani d 1 2 C C46 0.3860(4) 0.93555(9) 0.1035(3) 0.0176(10) Uani d 1 2 S S4 0.65868(10) 0.22287(2) -0.16864(7) 0.0171(2) Uani d 1 2 S S5 0.77176(10) 0.32731(2) -0.30278(8) 0.0187(3) Uani d 1 2 S S6 0.84824(11) 0.21868(2) 0.21481(8) 0.0238(3) Uani d 1 2 N N5 0.7974(3) 0.28188(7) -0.0961(2) 0.0207(9) Uani d 1 2 N N6 0.8083(4) 0.26142(7) 0.0028(2) 0.0205(10) Uani d 1 2 N N7 0.2862(3) 0.14455(7) -0.5626(2) 0.0144(8) Uani d 1 2 N N8 0.3379(3) 0.07827(7) -0.2720(2) 0.0167(9) Uani d 1 2 C C47 0.7226(4) 0.26568(8) -0.1917(3) 0.0140(10) Uani d 1 2 C C48 0.7419(4) 0.22995(8) -0.0191(3) 0.0158(10) Uani d 1 2 C C49 0.6991(4) 0.28398(8) -0.3064(3) 0.0176(11) Uani d 1 2 C C50 0.6194(4) 0.27441(8) -0.4185(3) 0.0151(10) Uani d 1 2 C C51 0.6184(4) 0.30235(9) -0.5006(3) 0.0217(11) Uani d 1 2 C C52 0.6961(4) 0.33224(9) -0.4508(3) 0.0221(12) Uani d 1 2 C C53 0.7524(4) 0.20441(8) 0.0772(3) 0.0154(10) Uani d 1 2 C C54 0.7097(4) 0.16894(9) 0.0765(3) 0.0174(10) Uani d 1 2 C C55 0.7561(4) 0.15374(10) 0.1918(3) 0.0229(12) Uani d 1 2 C C56 0.8316(4) 0.17774(10) 0.2757(3) 0.0236(12) Uani d 1 2 C C57 0.5370(4) 0.23981(8) -0.4538(3) 0.0156(10) Uani d 1 2 C C58 0.6148(4) 0.20712(8) -0.4487(3) 0.0196(11) Uani d 1 2 C C59 0.5326(4) 0.17572(9) -0.4844(3) 0.0184(11) Uani d 1 2 C C60 0.3714(4) 0.17674(8) -0.5265(3) 0.0135(9) Uani d 1 2 C C61 0.2944(4) 0.20911(8) -0.5323(3) 0.0163(10) Uani d 1 2 C C62 0.3776(4) 0.24058(9) -0.4950(3) 0.0164(10) Uani d 1 2 C C63 0.6164(4) 0.14743(8) -0.0245(3) 0.0158(10) Uani d 1 2 C C64 0.4660(4) 0.15703(8) -0.0783(3) 0.0150(10) Uani d 1 2 C C65 0.3745(4) 0.13517(8) -0.1651(3) 0.0146(10) Uani d 1 2 C C66 0.4343(4) 0.10257(8) -0.1914(3) 0.0159(10) Uani d 1 2 C C67 0.5858(4) 0.09321(9) -0.1389(3) 0.0202(11) Uani d 1 2 C C68 0.6772(4) 0.11551(9) -0.0558(3) 0.0192(11) Uani d 1 2 C C69 0.1517(4) 0.13461(8) -0.5293(3) 0.0152(10) Uani d 1 2 C C70 0.0890(4) 0.14931(8) -0.4427(3) 0.0172(10) Uani d 1 2 C C71 -0.0492(4) 0.13449(9) -0.4261(3) 0.0205(11) Uani d 1 2 C C72 -0.1204(5) 0.10551(9) -0.4968(3) 0.0234(12) Uani d 1 2 C C73 -0.0576(4) 0.09074(9) -0.5834(3) 0.0220(11) Uani d 1 2 C C74 0.0818(4) 0.10553(8) -0.6008(3) 0.0150(10) Uani d 1 2 C C75 0.1779(4) 0.09770(8) -0.6801(3) 0.0162(10) Uani d 1 2 C C76 0.1677(5) 0.07258(9) -0.7723(3) 0.0209(11) Uani d 1 2 C C77 0.2798(5) 0.07279(9) -0.8357(3) 0.0246(12) Uani d 1 2 C C78 0.4023(5) 0.09771(9) -0.8114(4) 0.0265(13) Uani d 1 2 C C79 0.4140(4) 0.12260(9) -0.7204(3) 0.0231(12) Uani d 1 2 C C80 0.3040(4) 0.12222(8) -0.6561(3) 0.0153(10) Uani d 1 2 C C81 0.3759(4) 0.06106(8) -0.3670(3) 0.0168(10) Uani d 1 2 C C82 0.5033(5) 0.06549(9) -0.4143(3) 0.0227(12) Uani d 1 2 C C83 0.5092(5) 0.04578(9) -0.5129(3) 0.0241(12) Uani d 1 2 C C84 0.3909(5) 0.02207(9) -0.5661(3) 0.0234(12) Uani d 1 2 C C85 0.2646(5) 0.01723(8) -0.5189(3) 0.0203(11) Uani d 1 2 C C86 0.2553(4) 0.03694(8) -0.4175(3) 0.0186(10) Uani d 1 2 C C87 0.1421(4) 0.03948(9) -0.3488(3) 0.0208(11) Uani d 1 2 C C88 0.0008(4) 0.02241(10) -0.3542(4) 0.0290(13) Uani d 1 2 C C89 -0.0799(5) 0.02995(11) -0.2701(4) 0.0341(15) Uani d 1 2 C C90 -0.0241(4) 0.05516(10) -0.1826(3) 0.0269(12) Uani d 1 2 C C91 0.1166(4) 0.07302(9) -0.1740(3) 0.0238(12) Uani d 1 2 C C92 0.1964(4) 0.06513(9) -0.2595(3) 0.0202(11) Uani d 1 2 O O1 0.9126(3) 0.99483(7) 0.2972(2) 0.0355(10) Uani d 1 2 C C93 0.7298(5) 0.97008(9) 0.3931(3) 0.0280(13) Uani d 1 2 C C94 0.7798(4) 0.99245(9) 0.3001(3) 0.0256(12) Uani d 1 2 C C95 0.6504(5) 1.01202(9) 0.2145(3) 0.0275(13) Uani d 1 2 C C96 0.7029(5) 1.03032(10) 0.1152(4) 0.0344(14) Uani d 1 2 H H5 0.747362 0.697666 -0.213827 0.0263 Uiso d 1 2 H H6 0.890365 0.644929 -0.124126 0.0283 Uiso d 1 2 H H9 0.91944 0.872269 0.569391 0.0259 Uiso d 1 2 H H10 1.045487 0.830462 0.719728 0.0303 Uiso d 1 2 H H12 0.905941 0.792915 -0.05415 0.02 Uiso d 1 2 H H13 0.76439 0.846139 -0.111474 0.0218 Uiso d 1 2 H H15 0.365127 0.788647 -0.190759 0.0239 Uiso d 1 2 H H16 0.503235 0.735932 -0.131719 0.023 Uiso d 1 2 H H18 0.59947 0.822904 0.310356 0.0207 Uiso d 1 2 H H19 0.452352 0.860376 0.166667 0.0187 Uiso d 1 2 H H21 0.825726 0.924472 0.177488 0.0233 Uiso d 1 2 H H22 0.975666 0.887155 0.324891 0.0241 Uiso d 1 2 H H24 0.315448 0.829643 -0.023294 0.0215 Uiso d 1 2 H H25 0.084348 0.855071 0.005198 0.025 Uiso d 1 2 H H26 -0.031012 0.904069 -0.108722 0.0265 Uiso d 1 2 H H27 0.08144 0.929042 -0.253138 0.0232 Uiso d 1 2 H H30 0.26094 0.942955 -0.417764 0.0266 Uiso d 1 2 H H31 0.444953 0.941601 -0.53323 0.0339 Uiso d 1 2 H H32 0.651354 0.900565 -0.488971 0.0284 Uiso d 1 2 H H33 0.676297 0.859199 -0.333317 0.023 Uiso d 1 2 H H36 0.764948 0.917183 -0.030679 0.0287 Uiso d 1 2 H H37 0.774413 0.952917 -0.196053 0.0337 Uiso d 1 2 H H38 0.580227 0.995475 -0.271232 0.0298 Uiso d 1 2 H H39 0.367349 1.001255 -0.186735 0.0261 Uiso d 1 2 H H42 0.155306 0.998542 -0.042376 0.027 Uiso d 1 2 H H43 0.021035 0.985042 0.104802 0.0291 Uiso d 1 2 H H44 0.128307 0.943564 0.255565 0.0317 Uiso d 1 2 H H45 0.352194 0.911329 0.254757 0.0235 Uiso d 1 2 H H51 0.568124 0.300486 -0.583016 0.0261 Uiso d 1 2 H H52 0.707047 0.353634 -0.494087 0.0265 Uiso d 1 2 H H55 0.736533 0.129197 0.209171 0.0275 Uiso d 1 2 H H56 0.869964 0.172152 0.357945 0.0283 Uiso d 1 2 H H58 0.725363 0.206319 -0.420296 0.0236 Uiso d 1 2 H H59 0.586491 0.153217 -0.480297 0.022 Uiso d 1 2 H H61 0.183985 0.210016 -0.561838 0.0196 Uiso d 1 2 H H62 0.323473 0.263017 -0.497962 0.0197 Uiso d 1 2 H H64 0.423903 0.178957 -0.055894 0.0181 Uiso d 1 2 H H65 0.272144 0.142549 -0.205764 0.0175 Uiso d 1 2 H H67 0.627612 0.0711 -0.160231 0.0243 Uiso d 1 2 H H68 0.782342 0.108987 -0.019729 0.0231 Uiso d 1 2 H H70 0.138437 0.169059 -0.395246 0.0206 Uiso d 1 2 H H71 -0.095428 0.14413 -0.366456 0.0245 Uiso d 1 2 H H72 -0.215158 0.095798 -0.484304 0.0281 Uiso d 1 2 H H73 -0.107178 0.070941 -0.630493 0.0265 Uiso d 1 2 H H76 0.083999 0.055613 -0.790582 0.0251 Uiso d 1 2 H H77 0.274211 0.055544 -0.89784 0.0296 Uiso d 1 2 H H78 0.477997 0.097568 -0.857652 0.0317 Uiso d 1 2 H H79 0.497392 0.139657 -0.703155 0.0277 Uiso d 1 2 H H82 0.585041 0.081835 -0.379308 0.0273 Uiso d 1 2 H H83 0.597276 0.048372 -0.546245 0.0289 Uiso d 1 2 H H84 0.397655 0.009107 -0.635848 0.0281 Uiso d 1 2 H H85 0.184119 0.000673 -0.55447 0.0244 Uiso d 1 2 H H88 -0.039873 0.005508 -0.416144 0.0349 Uiso d 1 2 H H89 -0.17542 0.017678 -0.272091 0.0409 Uiso d 1 2 H H90 -0.083664 0.060514 -0.126269 0.0323 Uiso d 1 2 H H91 0.15614 0.089938 -0.111867 0.0286 Uiso d 1 2 H H931 0.642519 0.955514 0.356024 0.0336 Uiso d 1 2 H H932 0.813802 0.954868 0.43212 0.0336 Uiso d 1 2 H H933 0.701518 0.985703 0.449912 0.0336 Uiso d 1 2 H H951 0.605228 1.029482 0.256711 0.033 Uiso d 1 2 H H952 0.568614 0.995401 0.182112 0.033 Uiso d 1 2 H H961 0.615832 1.041711 0.062988 0.0413 Uiso d 1 2 H H962 0.779709 1.048097 0.147356 0.0413 Uiso d 1 2 H H963 0.746309 1.012787 0.072099 0.0413 Uiso d 1 2 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 0.0189(5) 0.0154(4) 0.0146(4) 0.0036(3) 0.0005(3) 0.0034(3) S S2 0.0153(4) 0.0158(4) 0.0262(4) 0.0022(3) 0.0066(4) 0.0021(3) S S3 0.0189(5) 0.0308(5) 0.0159(4) -0.0026(4) -0.0039(3) 0.0091(3) S N1 0.0186(16) 0.0192(14) 0.0216(15) 0.0036(12) 0.0059(12) 0.0083(12) N N2 0.0194(16) 0.0215(14) 0.0151(14) 0.0042(12) -0.0003(12) 0.0025(11) N N3 0.0160(16) 0.0205(14) 0.0194(14) 0.0035(12) 0.0030(12) 0.0084(11) N N4 0.0155(16) 0.0149(13) 0.0217(15) 0.0010(11) 0.0077(12) 0.0015(11) N C1 0.0113(17) 0.0137(15) 0.0229(17) 0.0001(12) 0.0056(14) 0.0037(12) C C2 0.0078(16) 0.0193(16) 0.0184(16) -0.0011(12) 0.0029(13) 0.0078(12) C C3 0.0048(15) 0.0125(15) 0.0235(17) 0.0008(12) 0.0047(13) 0.0029(12) C C4 0.0118(17) 0.0191(16) 0.0199(16) -0.0030(13) 0.0057(13) 0.0006(13) C C5 0.021(2) 0.0203(17) 0.0248(19) -0.0039(15) 0.0067(16) -0.0014(14) C C6 0.021(2) 0.0237(18) 0.0293(19) -0.0028(15) 0.0115(16) -0.0071(15) C C7 0.0125(17) 0.0197(16) 0.0186(16) 0.0014(13) 0.0061(14) 0.0064(13) C C8 0.0067(16) 0.0287(18) 0.0158(16) 0.0017(13) 0.0018(13) -0.0001(13) C C9 0.0177(19) 0.0231(17) 0.0253(18) 0.0004(14) 0.0076(15) -0.0041(14) C C10 0.026(2) 0.039(2) 0.0118(16) -0.0062(17) 0.0058(15) -0.0015(15) C C11 0.0190(19) 0.0184(15) 0.0135(16) 0.0011(14) 0.0078(14) 0.0017(12) C C12 0.0095(17) 0.0190(15) 0.0199(17) 0.0002(13) 0.0004(13) 0.0004(13) C C13 0.0174(18) 0.0172(16) 0.0178(16) -0.0036(14) 0.0002(14) 0.0048(13) C C14 0.0178(18) 0.0207(17) 0.0131(15) 0.0069(14) 0.0041(13) 0.0077(13) C C15 0.0123(18) 0.0226(16) 0.0242(18) 0.0001(14) 0.0032(14) 0.0063(14) C C16 0.0132(18) 0.0173(16) 0.0256(18) -0.0034(13) 0.0019(15) -0.0024(13) C C17 0.0155(18) 0.0173(15) 0.0185(16) 0.0060(13) 0.0062(14) -0.0024(12) C C18 0.0132(17) 0.0213(16) 0.0166(16) -0.0002(13) 0.0026(13) 0.0015(13) C C19 0.0123(17) 0.0181(15) 0.0163(16) -0.0004(13) 0.0032(13) -0.0028(12) C C20 0.0168(18) 0.0183(15) 0.0151(15) 0.0048(13) 0.0046(13) -0.0008(12) C C21 0.0181(18) 0.0174(15) 0.0229(17) -0.0029(13) 0.0054(14) 0.0055(13) C C22 0.0098(17) 0.0191(16) 0.0294(19) 0.0009(13) 0.0013(14) 0.0035(13) C C23 0.0099(16) 0.0178(15) 0.0147(15) -0.0003(12) 0.0022(13) 0.0012(12) C C24 0.0189(19) 0.0235(17) 0.0117(15) -0.0037(14) 0.0044(14) 0.0027(13) C C25 0.0183(19) 0.0249(18) 0.0201(18) -0.0080(15) 0.0062(15) -0.0022(14) C C26 0.0151(19) 0.0241(17) 0.0298(19) 0.0022(14) 0.0107(16) -0.0027(15) C C27 0.0190(19) 0.0163(16) 0.0250(18) 0.0038(14) 0.0100(15) 0.0031(13) C C28 0.0195(19) 0.0151(15) 0.0181(16) 0.0013(13) 0.0080(14) 0.0000(12) C C29 0.0192(19) 0.0178(16) 0.0179(17) 0.0026(14) 0.0050(14) 0.0020(13) C C30 0.029(2) 0.0153(15) 0.0245(18) 0.0073(14) 0.0113(16) 0.0064(13) C C31 0.048(3) 0.0196(17) 0.0216(19) 0.0006(17) 0.0167(19) 0.0028(15) C C32 0.032(2) 0.0239(17) 0.0207(18) 0.0019(16) 0.0161(16) 0.0041(14) C C33 0.0170(19) 0.0211(16) 0.0239(18) 0.0004(14) 0.0138(15) 0.0049(13) C C34 0.0170(18) 0.0179(15) 0.0204(17) 0.0002(13) 0.0123(14) 0.0016(13) C C35 0.0213(19) 0.0167(15) 0.0181(16) 0.0004(14) 0.0090(14) 0.0022(13) C C36 0.023(2) 0.0233(17) 0.0281(19) 0.0051(15) 0.0121(16) 0.0033(15) C C37 0.029(2) 0.0270(19) 0.033(2) 0.0030(16) 0.0169(18) 0.0082(16) C C38 0.028(2) 0.0217(17) 0.0256(19) -0.0036(15) 0.0069(17) 0.0035(14) C C39 0.017(2) 0.0243(18) 0.0217(19) -0.0006(15) -0.0002(15) 0.0010(14) C C40 0.0179(19) 0.0169(15) 0.0187(17) 0.0004(13) 0.0008(14) -0.0013(13) C C41 0.0169(18) 0.0164(15) 0.0212(17) 0.0022(13) 0.0022(14) 0.0009(13) C C42 0.020(2) 0.0148(15) 0.032(2) 0.0009(14) 0.0049(16) 0.0048(14) C C43 0.0096(18) 0.0258(19) 0.036(2) 0.0027(14) 0.0032(15) -0.0042(16) C C44 0.018(2) 0.0322(19) 0.032(2) -0.0030(16) 0.0125(16) -0.0043(16) C C45 0.0183(19) 0.0222(17) 0.0204(18) 0.0005(14) 0.0089(15) -0.0011(14) C C46 0.0115(17) 0.0210(16) 0.0210(17) 0.0013(13) 0.0056(14) -0.0001(13) C S4 0.0173(4) 0.0165(4) 0.0161(4) -0.0040(3) 0.0013(3) -0.0030(3) S S5 0.0163(4) 0.0149(4) 0.0262(4) -0.0032(3) 0.0076(4) -0.0037(3) S S6 0.0202(5) 0.0310(5) 0.0166(4) 0.0038(4) -0.0023(3) -0.0091(4) S N5 0.0185(16) 0.0230(14) 0.0201(15) -0.0042(13) 0.0037(12) -0.0050(12) N N6 0.0240(17) 0.0194(14) 0.0200(15) -0.0038(12) 0.0089(13) -0.0104(12) N N7 0.0113(14) 0.0160(13) 0.0159(13) 0.0019(11) 0.0037(11) -0.0031(10) N N8 0.0131(15) 0.0208(14) 0.0173(14) -0.0028(11) 0.0058(12) -0.0046(11) N C47 0.0091(17) 0.0140(14) 0.0194(16) -0.0027(12) 0.0047(13) -0.0074(12) C C48 0.0139(17) 0.0215(16) 0.0105(14) -0.0005(13) 0.0000(13) -0.0030(12) C C49 0.0198(18) 0.0099(14) 0.0249(18) 0.0000(13) 0.0091(15) 0.0005(12) C C50 0.0088(16) 0.0176(15) 0.0208(17) -0.0012(12) 0.0073(13) -0.0080(13) C C51 0.021(2) 0.0251(17) 0.0185(17) -0.0033(15) 0.0044(15) -0.0025(14) C C52 0.023(2) 0.0191(17) 0.0273(19) -0.0001(14) 0.0112(16) -0.0017(14) C C53 0.0101(17) 0.0253(17) 0.0088(14) 0.0033(13) -0.0016(12) -0.0038(12) C C54 0.0169(18) 0.0215(16) 0.0143(15) 0.0032(14) 0.0047(13) -0.0034(13) C C55 0.025(2) 0.037(2) 0.0052(15) 0.0050(16) 0.0009(14) 0.0004(14) C C56 0.0166(19) 0.039(2) 0.0129(16) 0.0046(16) 0.0000(14) -0.0006(15) C C57 0.0159(18) 0.0152(15) 0.0163(16) -0.0019(13) 0.0050(14) 0.0011(12) C C58 0.0130(18) 0.0194(16) 0.0249(18) 0.0002(14) 0.0014(15) -0.0029(13) C C59 0.0177(18) 0.0148(15) 0.0237(18) 0.0002(13) 0.0073(14) -0.0004(13) C C60 0.0140(17) 0.0172(15) 0.0094(14) 0.0025(13) 0.0029(12) -0.0014(12) C C61 0.0104(17) 0.0201(15) 0.0168(16) -0.0030(13) 0.0001(13) -0.0006(13) C C62 0.0134(18) 0.0171(15) 0.0187(17) 0.0014(13) 0.0038(14) -0.0052(13) C C63 0.0142(17) 0.0184(15) 0.0154(16) -0.0004(13) 0.0050(13) 0.0004(12) C C64 0.0202(19) 0.0133(14) 0.0121(15) 0.0032(13) 0.0047(13) 0.0001(11) C C65 0.0087(16) 0.0238(16) 0.0114(15) 0.0008(13) 0.0027(12) 0.0014(12) C C66 0.0125(17) 0.0179(15) 0.0175(16) -0.0049(13) 0.0040(13) -0.0034(12) C C67 0.0147(18) 0.0204(16) 0.0252(18) 0.0015(14) 0.0041(14) -0.0062(14) C C68 0.0137(18) 0.0222(16) 0.0207(17) 0.0033(14) 0.0020(14) 0.0012(13) C C69 0.0139(17) 0.0154(15) 0.0145(15) 0.0019(13) -0.0002(13) 0.0007(12) C C70 0.0123(17) 0.0187(16) 0.0174(16) 0.0030(13) -0.0026(13) 0.0019(13) C C71 0.023(2) 0.0218(16) 0.0185(17) 0.0033(15) 0.0091(15) 0.0027(13) C C72 0.023(2) 0.0232(17) 0.0267(19) -0.0051(15) 0.0109(16) 0.0045(14) C C73 0.0187(19) 0.0208(17) 0.0250(19) -0.0002(15) 0.0020(15) 0.0012(14) C C74 0.0148(17) 0.0137(15) 0.0136(15) 0.0003(12) -0.0020(13) 0.0023(12) C C75 0.0203(19) 0.0163(16) 0.0113(15) 0.0037(13) 0.0022(13) -0.0001(12) C C76 0.025(2) 0.0193(16) 0.0165(16) -0.0029(14) 0.0007(15) -0.0031(13) C C77 0.030(2) 0.0174(17) 0.028(2) -0.0044(15) 0.0112(17) -0.0105(14) C C78 0.027(2) 0.0167(17) 0.040(2) 0.0001(15) 0.0163(19) -0.0030(15) C C79 0.023(2) 0.0179(16) 0.029(2) -0.0010(15) 0.0079(16) 0.0015(14) C C80 0.0187(18) 0.0140(15) 0.0111(15) 0.0032(13) -0.0008(13) -0.0038(12) C C81 0.0198(19) 0.0138(15) 0.0146(16) 0.0041(13) -0.0001(14) -0.0001(12) C C82 0.029(2) 0.0157(16) 0.0237(18) -0.0019(15) 0.0061(16) -0.0019(14) C C83 0.022(2) 0.0241(18) 0.0289(19) 0.0030(15) 0.0121(16) 0.0029(15) C C84 0.031(2) 0.0170(16) 0.0246(19) 0.0014(15) 0.0105(17) -0.0034(14) C C85 0.024(2) 0.0145(16) 0.0191(17) 0.0004(14) -0.0004(15) -0.0046(13) C C86 0.0210(19) 0.0122(15) 0.0188(17) 0.0001(13) -0.0025(14) 0.0021(12) C C87 0.0153(18) 0.0215(17) 0.0222(18) 0.0068(14) -0.0022(14) 0.0060(13) C C88 0.016(2) 0.0268(19) 0.040(2) -0.0034(15) -0.0011(17) 0.0073(17) C C89 0.019(2) 0.037(2) 0.050(3) -0.0018(18) 0.0156(19) 0.0093(19) C C90 0.017(2) 0.0310(19) 0.036(2) 0.0010(15) 0.0122(17) 0.0104(16) C C91 0.0179(19) 0.0274(18) 0.028(2) 0.0013(15) 0.0100(16) 0.0029(15) C C92 0.0151(19) 0.0196(16) 0.0249(18) 0.0023(14) 0.0029(15) 0.0059(14) C O1 0.0230(16) 0.0493(16) 0.0384(16) -0.0010(13) 0.0156(13) -0.0018(13) O C93 0.033(2) 0.0265(18) 0.0240(19) -0.0010(16) 0.0068(17) 0.0007(15) C C94 0.027(2) 0.0238(17) 0.0267(19) -0.0061(15) 0.0066(16) -0.0094(14) C C95 0.024(2) 0.0264(18) 0.033(2) -0.0044(16) 0.0076(17) -0.0090(15) C C96 0.034(2) 0.035(2) 0.036(2) -0.0074(18) 0.0122(19) -0.0019(17) 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' O 0.0106 0.0060 '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 C1 S1 C2 87.25(15) C3 S2 C6 91.77(16) C7 S3 C10 91.48(16) N2 N1 C1 114.1(3) N1 N2 C2 112.0(3) C14 N3 C23 125.3(3) C14 N3 C34 125.3(3) C23 N3 C34 108.1(3) C20 N4 C35 126.7(3) C20 N4 C46 125.0(3) C35 N4 C46 107.8(3) S1 C1 N1 112.7(2) S1 C1 C3 126.8(2) N1 C1 C3 120.5(3) S1 C2 N2 113.9(2) S1 C2 C7 126.4(2) N2 C2 C7 119.6(3) S2 C3 C1 116.6(2) S2 C3 C4 111.2(2) C1 C3 C4 132.1(3) C3 C4 C5 112.0(3) C3 C4 C11 126.4(3) C5 C4 C11 121.5(3) C4 C5 C6 112.8(3) C4 C5 H5 123.61 C6 C5 H5 123.61 S2 C6 C5 112.3(3) S2 C6 H6 123.87 C5 C6 H6 123.87 S3 C7 C2 116.9(2) S3 C7 C8 111.0(2) C2 C7 C8 131.9(3) C7 C8 C9 111.7(3) C7 C8 C17 125.9(3) C9 C8 C17 122.3(3) C8 C9 C10 113.3(3) C8 C9 H9 123.33 C10 C9 H9 123.33 S3 C10 C9 112.5(3) S3 C10 H10 123.76 C9 C10 H10 123.77 C4 C11 C12 122.0(3) C4 C11 C16 119.2(3) C12 C11 C16 118.8(3) C11 C12 C13 119.9(3) C11 C12 H12 120.05 C13 C12 H12 120.06 C12 C13 C14 120.0(3) C12 C13 H13 119.98 C14 C13 H13 119.98 N3 C14 C13 121.1(3) N3 C14 C15 118.5(3) C13 C14 C15 120.4(3) C14 C15 C16 119.9(3) C14 C15 H15 120.07 C16 C15 H15 120.07 C11 C16 C15 121.0(3) C11 C16 H16 119.5 C15 C16 H16 119.5 C8 C17 C18 120.9(3) C8 C17 C22 120.6(3) C18 C17 C22 118.2(3) C17 C18 C19 120.2(3) C17 C18 H18 119.92 C19 C18 H18 119.92 C18 C19 C20 121.3(3) C18 C19 H19 119.33 C20 C19 H19 119.33 N4 C20 C19 119.6(3) N4 C20 C21 121.1(3) C19 C20 C21 119.3(3) C20 C21 C22 119.6(3) C20 C21 H21 120.21 C22 C21 H21 120.21 C17 C22 C21 121.2(3) C17 C22 H22 119.42 C21 C22 H22 119.42 N3 C23 C24 128.9(3) N3 C23 C28 109.1(3) C24 C23 C28 121.9(3) C23 C24 C25 117.4(3) C23 C24 H24 121.28 C25 C24 H24 121.28 C24 C25 C26 121.0(4) C24 C25 H25 119.48 C26 C25 H25 119.48 C25 C26 C27 120.8(4) C25 C26 H26 119.59 C27 C26 H26 119.59 C26 C27 C28 119.4(3) C26 C27 H27 120.28 C28 C27 H27 120.28 C23 C28 C27 119.3(3) C23 C28 C29 106.7(3) C27 C28 C29 134.0(3) C28 C29 C30 133.1(3) C28 C29 C34 106.5(3) C30 C29 C34 120.4(4) C29 C30 C31 119.0(3) C29 C30 H30 120.52 C31 C30 H30 120.52 C30 C31 C32 120.1(3) C30 C31 H31 119.93 C32 C31 H31 119.93 C31 C32 C33 121.9(4) C31 C32 H32 119.07 C33 C32 H32 119.07 C32 C33 C34 117.4(3) C32 C33 H33 121.31 C34 C33 H33 121.31 N3 C34 C29 109.6(3) N3 C34 C33 129.2(3) C29 C34 C33 121.3(3) N4 C35 C36 128.8(3) N4 C35 C40 109.4(3) C36 C35 C40 121.8(3) C35 C36 C37 117.1(3) C35 C36 H36 121.46 C37 C36 H36 121.45 C36 C37 C38 121.7(4) C36 C37 H37 119.16 C38 C37 H37 119.16 C37 C38 C39 119.9(4) C37 C38 H38 120.07 C39 C38 H38 120.07 C38 C39 C40 119.8(3) C38 C39 H39 120.12 C40 C39 H39 120.12 C35 C40 C39 119.8(4) C35 C40 C41 107.0(3) C39 C40 C41 133.2(3) C40 C41 C42 133.2(3) C40 C41 C46 106.8(3) C42 C41 C46 120.0(4) C41 C42 C43 118.8(3) C41 C42 H42 120.58 C43 C42 H42 120.58 C42 C43 C44 119.4(4) C42 C43 H43 120.29 C44 C43 H43 120.29 C43 C44 C45 122.6(4) C43 C44 H44 118.68 C45 C44 H44 118.68 C44 C45 C46 117.5(3) C44 C45 H45 121.26 C46 C45 H45 121.26 N4 C46 C41 109.0(3) N4 C46 C45 129.3(3) C41 C46 C45 121.5(3) C47 S4 C48 86.60(15) C49 S5 C52 91.25(16) C53 S6 C56 92.31(16) N6 N5 C47 112.5(3) N5 N6 C48 113.4(3) C60 N7 C69 124.8(3) C60 N7 C80 124.9(3) C69 N7 C80 108.9(3) C66 N8 C81 126.3(3) C66 N8 C92 124.6(3) C81 N8 C92 108.8(3) S4 C47 N5 114.3(2) S4 C47 C49 125.9(2) N5 C47 C49 119.8(3) S4 C48 N6 113.2(2) S4 C48 C53 127.3(2) N6 C48 C53 119.4(3) S5 C49 C47 116.0(2) S5 C49 C50 111.5(2) C47 C49 C50 132.3(3) C49 C50 C51 111.8(3) C49 C50 C57 126.4(3) C51 C50 C57 121.8(3) C50 C51 C52 113.1(3) C50 C51 H51 123.46 C52 C51 H51 123.47 S5 C52 C51 112.3(3) S5 C52 H52 123.85 C51 C52 H52 123.85 S6 C53 C48 116.5(2) S6 C53 C54 112.2(2) C48 C53 C54 131.0(3) C53 C54 C55 111.1(3) C53 C54 C63 128.2(3) C55 C54 C63 120.6(3) C54 C55 C56 113.2(3) C54 C55 H55 123.38 C56 C55 H55 123.38 S6 C56 C55 111.2(3) S6 C56 H56 124.41 C55 C56 H56 124.41 C50 C57 C58 122.4(3) C50 C57 C62 118.2(3) C58 C57 C62 119.3(3) C57 C58 C59 120.1(3) C57 C58 H58 119.95 C59 C58 H58 119.95 C58 C59 C60 120.2(3) C58 C59 H59 119.88 C60 C59 H59 119.89 N7 C60 C59 120.5(3) N7 C60 C61 119.8(3) C59 C60 C61 119.7(3) C60 C61 C62 119.8(3) C60 C61 H61 120.11 C62 C61 H61 120.11 C57 C62 C61 120.8(3) C57 C62 H62 119.59 C61 C62 H62 119.59 C54 C63 C64 120.8(3) C54 C63 C68 119.0(3) C64 C63 C68 119.9(3) C63 C64 C65 120.7(3) C63 C64 H64 119.67 C65 C64 H64 119.67 C64 C65 C66 118.8(3) C64 C65 H65 120.6 C66 C65 H65 120.6 N8 C66 C65 119.8(3) N8 C66 C67 119.8(3) C65 C66 C67 120.4(3) C66 C67 C68 120.3(3) C66 C67 H67 119.84 C68 C67 H67 119.84 C63 C68 C67 119.8(3) C63 C68 H68 120.1 C67 C68 H68 120.1 N7 C69 C70 128.7(3) N7 C69 C74 108.8(3) C70 C69 C74 122.5(3) C69 C70 C71 117.9(3) C69 C70 H70 121.03 C71 C70 H70 121.03 C70 C71 C72 120.3(4) C70 C71 H71 119.83 C72 C71 H71 119.83 C71 C72 C73 121.8(4) C71 C72 H72 119.12 C73 C72 H72 119.11 C72 C73 C74 118.3(3) C72 C73 H73 120.84 C74 C73 H73 120.84 C69 C74 C73 119.2(3) C69 C74 C75 106.8(3) C73 C74 C75 134.0(3) C74 C75 C76 133.4(3) C74 C75 C80 108.0(3) C76 C75 C80 118.6(3) C75 C76 C77 118.9(3) C75 C76 H76 120.54 C77 C76 H76 120.54 C76 C77 C78 121.5(3) C76 C77 H77 119.27 C78 C77 H77 119.27 C77 C78 C79 120.2(4) C77 C78 H78 119.89 C79 C78 H78 119.89 C78 C79 C80 118.6(3) C78 C79 H79 120.71 C80 C79 H79 120.71 N7 C80 C75 107.5(3) N7 C80 C79 130.2(3) C75 C80 C79 122.2(3) N8 C81 C82 130.0(3) N8 C81 C86 108.5(3) C82 C81 C86 121.4(3) C81 C82 C83 118.1(3) C81 C82 H82 120.97 C83 C82 H82 120.97 C82 C83 C84 122.0(4) C82 C83 H83 119.01 C84 C83 H83 119.01 C83 C84 C85 120.3(4) C83 C84 H84 119.85 C85 C84 H84 119.85 C84 C85 C86 119.1(3) C84 C85 H85 120.44 C86 C85 H85 120.44 C81 C86 C85 119.1(4) C81 C86 C87 106.9(3) C85 C86 C87 134.0(3) C86 C87 C88 133.7(3) C86 C87 C92 107.2(3) C88 C87 C92 119.1(4) C87 C88 C89 119.6(3) C87 C88 H88 120.2 C89 C88 H88 120.2 C88 C89 C90 120.4(4) C88 C89 H89 119.8 C90 C89 H89 119.8 C89 C90 C91 121.9(4) C89 C90 H90 119.03 C91 C90 H90 119.03 C90 C91 C92 116.9(3) C90 C91 H91 121.55 C92 C91 H91 121.55 N8 C92 C87 108.5(3) N8 C92 C91 129.4(3) C87 C92 C91 122.0(3) C94 C93 H931 109.47 C94 C93 H932 109.47 C94 C93 H933 109.47 H931 C93 H932 109.47 H931 C93 H933 109.47 H932 C93 H933 109.47 O1 C94 C93 121.7(3) O1 C94 C95 123.1(4) C93 C94 C95 115.3(3) C94 C95 C96 113.2(3) C94 C95 H951 109.47 C94 C95 H952 109.47 C96 C95 H951 109.47 C96 C95 H952 109.47 H951 C95 H952 105.41 C95 C96 H961 109.47 C95 C96 H962 109.47 C95 C96 H963 109.47 H961 C96 H962 109.47 H961 C96 H963 109.47 H962 C96 H963 109.47 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S1 C1 1.745(3) S1 C2 1.729(3) S2 C3 1.742(3) S2 C6 1.701(4) S3 C7 1.727(3) S3 C10 1.714(4) N1 N2 1.365(4) N1 C1 1.312(4) N2 C2 1.323(4) N3 C14 1.437(4) N3 C23 1.400(5) N3 C34 1.396(4) N4 C20 1.409(4) N4 C35 1.408(5) N4 C46 1.409(5) C1 C3 1.439(5) C2 C7 1.450(5) C3 C4 1.371(4) C4 C5 1.430(5) C4 C11 1.494(4) C5 C6 1.366(5) C5 H5 0.96 C6 H6 0.96 C7 C8 1.394(5) C8 C9 1.414(5) C8 C17 1.478(4) C9 C10 1.347(5) C9 H9 0.96 C10 H10 0.96 C11 C12 1.407(5) C11 C16 1.386(5) C12 C13 1.394(4) C12 H12 0.96 C13 C14 1.371(5) C13 H13 0.96 C14 C15 1.393(5) C15 C16 1.374(5) C15 H15 0.96 C16 H16 0.96 C17 C18 1.406(5) C17 C22 1.405(5) C18 C19 1.376(4) C18 H18 0.96 C19 C20 1.403(5) C19 H19 0.96 C20 C21 1.384(5) C21 C22 1.402(4) C21 H21 0.96 C22 H22 0.96 C23 C24 1.394(5) C23 C28 1.413(4) C24 C25 1.388(5) C24 H24 0.96 C25 C26 1.395(5) C25 H25 0.96 C26 C27 1.391(5) C26 H26 0.96 C27 C28 1.375(5) C27 H27 0.96 C28 C29 1.457(5) C29 C30 1.380(5) C29 C34 1.409(5) C30 C31 1.393(6) C30 H30 0.96 C31 C32 1.402(5) C31 H31 0.96 C32 C33 1.384(5) C32 H32 0.96 C33 C34 1.397(6) C33 H33 0.96 C35 C36 1.400(6) C35 C40 1.398(5) C36 C37 1.392(5) C36 H36 0.96 C37 C38 1.402(5) C37 H37 0.96 C38 C39 1.385(6) C38 H38 0.96 C39 C40 1.384(5) C39 H39 0.96 C40 C41 1.459(6) C41 C42 1.398(5) C41 C46 1.411(4) C42 C43 1.398(6) C42 H42 0.96 C43 C44 1.415(5) C43 H43 0.96 C44 C45 1.369(5) C44 H44 0.96 C45 C46 1.399(6) C45 H45 0.96 S4 C47 1.733(3) S4 C48 1.742(3) S5 C49 1.734(3) S5 C52 1.704(4) S6 C53 1.710(3) S6 C56 1.702(4) N5 N6 1.366(4) N5 C47 1.301(4) N6 C48 1.308(4) N7 C60 1.425(4) N7 C69 1.395(5) N7 C80 1.409(4) N8 C66 1.430(4) N8 C81 1.390(5) N8 C92 1.391(5) C47 C49 1.470(5) C48 C53 1.457(4) C49 C50 1.375(4) C50 C51 1.412(5) C50 C57 1.489(4) C51 C52 1.363(5) C51 H51 0.96 C52 H52 0.96 C53 C54 1.373(5) C54 C55 1.425(4) C54 C63 1.498(4) C55 C56 1.374(5) C55 H55 0.96 C56 H56 0.96 C57 C58 1.393(5) C57 C62 1.384(5) C58 C59 1.388(4) C58 H58 0.96 C59 C60 1.400(5) C59 H59 0.96 C60 C61 1.379(4) C61 C62 1.397(4) C61 H61 0.96 C62 H62 0.96 C63 C64 1.381(5) C63 C68 1.389(5) C64 C65 1.396(4) C64 H64 0.96 C65 C66 1.388(5) C65 H65 0.96 C66 C67 1.384(5) C67 C68 1.381(4) C67 H67 0.96 C68 H68 0.96 C69 C70 1.379(5) C69 C74 1.415(4) C70 C71 1.403(5) C70 H70 0.96 C71 C72 1.411(5) C71 H71 0.96 C72 C73 1.382(6) C72 H72 0.96 C73 C74 1.416(5) C73 H73 0.96 C74 C75 1.434(5) C75 C76 1.411(5) C75 C80 1.420(5) C76 C77 1.379(6) C76 H76 0.96 C77 C78 1.406(5) C77 H77 0.96 C78 C79 1.393(5) C78 H78 0.96 C79 C80 1.371(6) C79 H79 0.96 C81 C82 1.386(6) C81 C86 1.414(5) C82 C83 1.376(5) C82 H82 0.96 C83 C84 1.398(5) C83 H83 0.96 C84 C85 1.378(6) C84 H84 0.96 C85 C86 1.410(5) C85 H85 0.96 C86 C87 1.435(6) C87 C88 1.397(5) C87 C92 1.409(5) C88 C89 1.378(7) C88 H88 0.96 C89 C90 1.386(5) C89 H89 0.96 C90 C91 1.400(5) C90 H90 0.96 C91 C92 1.388(6) C91 H91 0.96 O1 C94 1.194(5) C93 C94 1.517(6) C93 H931 0.96 C93 H932 0.96 C93 H933 0.96 C94 C95 1.515(5) C95 C96 1.512(6) C95 H951 0.96 C95 H952 0.96 C96 H961 0.96 C96 H962 0.96 C96 H963 0.96 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 30654593