#------------------------------------------------------------------------------ #$Date: 2016-02-02 03:39:08 +0200 (Tue, 02 Feb 2016) $ #$Revision: 175377 $ #$URL: file:///home/coder/svn-repositories/cod/cif/5/00/01/5000111.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_5000111 loop_ _publ_author_name 'Shieh, H.-S.' 'Hoard, L. G.' 'Nordman, C. E.' _publ_section_title ; The structure of cholesterol ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 1538 _journal_page_last 1543 _journal_paper_doi 10.1107/S0567740881006523 _journal_volume 37 _journal_year 1981 _chemical_formula_sum 'C27 H46 O' _space_group_IT_number 1 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 94.64(4) _cell_angle_beta 90.67(4) _cell_angle_gamma 96.32(4) _cell_formula_units_Z 8 _cell_length_a 14.172(7) _cell_length_b 34.209(18) _cell_length_c 10.481(5) _cod_chemical_formula_sum_orig 'C27 H46 O1' _cod_database_code 5000111 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1 O 0.36270 0.42090 0.54210 C1 C 0.50220 0.33920 0.41850 C2 C 0.47770 0.38070 0.44730 C3 C 0.38670 0.38100 0.51340 C4 C 0.38940 0.36020 0.63820 C5 C 0.41710 0.31880 0.61000 C6 C 0.36490 0.28850 0.65200 C7 C 0.38920 0.24660 0.63970 C8 C 0.49290 0.24410 0.60170 C9 C 0.51790 0.27160 0.49490 C10 C 0.50690 0.31550 0.53820 C11 C 0.61300 0.26530 0.43260 C12 C 0.62620 0.22190 0.39590 C13 C 0.60820 0.19620 0.50870 C14 C 0.50760 0.20180 0.55540 C15 C 0.48280 0.16970 0.64580 C16 C 0.53660 0.13510 0.58650 C17 C 0.59310 0.15100 0.47450 C18 C 0.68430 0.20810 0.61120 C19 C 0.59220 0.33370 0.62790 C20 C 0.68230 0.12770 0.45010 C21 C 0.74370 0.14530 0.34860 C22 C 0.64930 0.08400 0.41260 C23 C 0.72930 0.05840 0.39540 C24 C 0.68840 0.01460 0.36110 C25 C 0.75190 -0.01450 0.29630 C26 C 0.82850 -0.01100 0.38570 C27 C 0.69210 -0.05710 0.25680 O2 O 0.63580 0.54500 0.58430 C28 C 0.70980 0.44520 0.48580 C29 C 0.66090 0.48270 0.47610 C30 C 0.68140 0.50980 0.59910 C31 C 0.78650 0.51980 0.62180 C32 C 0.83800 0.48340 0.62630 C33 C 0.89700 0.47870 0.72180 C34 C 0.95440 0.44440 0.72890 C35 C 0.95300 0.41860 0.60360 C36 C 0.85200 0.41280 0.54610 C37 C 0.81910 0.45220 0.51290 C38 C 0.84160 0.38080 0.43300 C39 C 0.87630 0.34170 0.46070 C40 C 0.97910 0.34730 0.51060 C41 C 0.98330 0.37780 0.62800 C42 C 1.08300 0.37680 0.69010 C43 C 1.09960 0.33260 0.66370 C44 C 1.01590 0.31190 0.57010 C45 C 1.04540 0.36170 0.40250 C46 C 0.87040 0.46810 0.39450 C47 C 1.04630 0.27800 0.48730 C48 C 0.96660 0.25680 0.39730 C49 C 1.09130 0.24710 0.56070 C50 C 1.02660 0.22790 0.65530 C51 C 1.07130 0.19440 0.71770 C52 C 1.08460 0.15900 0.63230 C53 C 0.99460 0.13910 0.57910 C54 C 1.13420 0.12890 0.70220 O3 O 0.33280 0.41380 0.06030 C55 C 0.24530 0.31670 0.18940 C56 C 0.24230 0.35820 0.14820 C57 C 0.33600 0.37460 0.09720 C58 C 0.35910 0.34890 -0.01990 C59 C 0.36350 0.30640 0.01570 C60 C 0.43940 0.28860 -0.01530 C61 C 0.45100 0.24690 0.01420 C62 C 0.36040 0.22380 0.05320 C63 C 0.30600 0.25020 0.14390 C64 C 0.27890 0.28710 0.08160 C65 C 0.22250 0.22650 0.20610 C66 C 0.24860 0.19040 0.26910 C67 C 0.29810 0.16320 0.17170 C68 C 0.38410 0.18800 0.12030 C69 C 0.43980 0.15780 0.04570 C70 C 0.42510 0.12100 0.12260 C71 C 0.34670 0.12940 0.22620 C72 C 0.22560 0.14520 0.06020 C73 C 0.19840 0.27660 -0.02280 C74 C 0.28960 0.09140 0.26320 C75 C 0.21340 0.10010 0.36140 C76 C 0.35850 0.06310 0.30710 C77 C 0.30920 0.02200 0.32130 C78 C 0.39050 -0.00710 0.35710 C79 C 0.34670 -0.04190 0.39890 C80 C 0.32210 -0.06910 0.26840 C81 C 0.42540 -0.06170 0.45370 O4 O 0.62960 0.55120 0.08380 C82 C 0.60970 0.44030 0.09750 C83 C 0.57520 0.48090 0.07540 C84 C 0.65740 0.51270 0.10400 C85 C 0.74230 0.50410 0.01900 C86 C 0.77180 0.46430 0.03270 C87 C 0.86120 0.45880 0.05580 C88 C 0.90100 0.42090 0.06150 C89 C 0.82850 0.38550 0.00920 C90 C 0.73030 0.39220 0.06170 C91 C 0.69260 0.42960 0.01560 C92 C 0.65900 0.35450 0.03510 C93 C 0.69570 0.31600 0.07220 C94 C 0.78860 0.30940 0.00610 C95 C 0.85590 0.34660 0.04870 C96 C 0.95700 0.33550 0.00970 C97 C 0.94910 0.29070 0.02650 C98 C 0.84210 0.27700 0.05410 C99 C 0.77670 0.30470 -0.14180 C100 C 0.66080 0.42360 -0.12880 C101 C 0.81590 0.23330 -0.00110 C102 C 0.71070 0.22000 0.01740 C103 C 0.87940 0.20690 0.06390 C104 C 0.86330 0.16300 0.01870 C105 C 0.93480 0.14030 0.08810 C106 C 0.91100 0.09500 0.06920 C107 C 0.92220 0.08180 -0.06510 C108 C 0.97620 0.07570 0.16140 O5 O 0.64230 0.57990 0.83180 C109 C 0.49180 0.66040 0.75600 C110 C 0.52050 0.61820 0.76470 C111 C 0.61770 0.61950 0.82610 C112 C 0.61830 0.64100 0.96150 C113 C 0.58850 0.68140 0.96640 C114 C 0.64160 0.71220 1.01150 C115 C 0.61830 0.75400 1.02020 C116 C 0.51220 0.75660 0.98630 C117 C 0.48610 0.72820 0.86610 C118 C 0.49480 0.68500 0.88970 C119 C 0.38750 0.73520 0.81230 C120 C 0.37350 0.77760 0.79270 C121 C 0.39610 0.80420 0.91760 C122 C 0.49910 0.79880 0.95900 C123 C 0.52510 0.83120 1.06870 C124 C 0.47320 0.86740 1.02520 C125 C 0.40860 0.84950 0.90320 C126 C 0.32110 0.79470 1.01730 C127 C 0.41320 0.66680 0.96990 C128 C 0.32230 0.87230 0.89360 C129 C 0.25900 0.85510 0.77720 C130 C 0.35800 0.91620 0.87490 C131 C 0.28220 0.94380 0.86660 C132 C 0.31940 0.98530 0.85360 C133 C 0.25370 1.02030 0.81380 C134 C 0.17120 1.01180 0.90130 C135 C 0.33250 1.05560 0.76910 O6 O 0.36690 0.44850 0.81830 C136 C 0.30290 0.55020 0.77930 C137 C 0.35210 0.51260 0.75180 C138 C 0.32340 0.48400 0.84960 C139 C 0.21740 0.47560 0.85720 C140 C 0.16740 0.51210 0.87700 C141 C 0.10180 0.51550 0.96590 C142 C 0.04630 0.54970 0.98790 C143 C 0.05290 0.57750 0.88060 C144 C 0.15820 0.58320 0.83720 C145 C 0.19280 0.54400 0.78450 C146 C 0.17240 0.61600 0.74160 C147 C 0.13440 0.65510 0.79150 C148 C 0.02940 0.64780 0.82610 C149 C 0.02020 0.61720 0.92490 C150 C -0.08150 0.61830 0.97440 C151 C -0.09640 0.66210 0.96990 C152 C -0.01160 0.68320 0.90450 C153 C -0.03250 0.63540 0.70590 C154 C 0.15040 0.52940 0.65010 C155 C -0.03680 0.71900 0.83590 C156 C 0.00470 0.74000 0.77060 C157 C -0.08510 0.74780 0.92490 C158 C -0.02610 0.76620 1.03670 C159 C -0.07080 0.79780 1.12050 C160 C -0.08180 0.83510 1.05650 C161 C 0.01010 0.85570 1.02620 C162 C -0.13210 0.86370 1.14510 O7 O 0.64570 0.58320 0.34910 C163 C 0.74750 0.67990 0.52580 C164 C 0.74530 0.63750 0.46800 C165 C 0.64870 0.62260 0.40900 C166 C 0.62540 0.64940 0.30600 C167 C 0.62440 0.69150 0.36280 C168 C 0.55110 0.71140 0.34560 C169 C 0.54070 0.75310 0.39470 C170 C 0.63530 0.77530 0.44590 C171 C 0.68990 0.74720 0.52130 C172 C 0.71340 0.71020 0.43880 C173 C 0.77720 0.77020 0.59600 C174 C 0.75520 0.80770 0.67650 C175 C 0.70780 0.83520 0.59440 C176 C 0.61850 0.81040 0.53360 C177 C 0.56140 0.84110 0.47900 C178 C 0.58120 0.87820 0.57560 C179 C 0.65900 0.86880 0.66900 C180 C 0.77350 0.85130 0.49580 C181 C 0.78980 0.72000 0.34000 C182 C 0.72330 0.90610 0.72310 C183 C 0.79630 0.89810 0.82050 C184 C 0.66240 0.93520 0.78500 C185 C 0.70930 0.97740 0.82460 C186 C 0.62700 1.00700 0.87190 C187 C 0.66520 1.04460 0.90870 C188 C 0.69330 1.06510 0.78410 C189 C 0.58780 1.06320 0.97970 O8 O 0.33800 0.45250 0.30890 C190 C 0.36810 0.56310 0.39290 C191 C 0.39650 0.52130 0.35440 C192 C 0.31310 0.49070 0.35170 C193 C 0.23420 0.50020 0.26000 C194 C 0.20760 0.54160 0.29500 C195 C 0.11630 0.54690 0.31440 C196 C 0.08220 0.58700 0.34280 C197 C 0.15570 0.62070 0.31470 C198 C 0.25390 0.61320 0.36850 C199 C 0.28860 0.57500 0.30430 C200 C 0.32810 0.64950 0.36590 C201 C 0.29390 0.68810 0.41830 C202 C 0.20210 0.69590 0.35280 C203 C 0.12950 0.65970 0.37100 C204 C 0.03320 0.67370 0.33400 C205 C 0.04350 0.71760 0.37860 C206 C 0.15100 0.72970 0.41800 C207 C 0.21700 0.70200 0.21070 C208 C 0.32600 0.58050 0.17070 C209 C 0.18070 0.77320 0.38680 C210 C 0.28670 0.78550 0.41450 C211 C 0.11960 0.79990 0.46840 C212 C 0.13310 0.84350 0.44380 C213 C 0.06730 0.86700 0.52740 C214 C 0.08420 0.91220 0.52230 C215 C 0.07390 0.92630 0.39420 C216 C 0.02870 0.93290 0.62520 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 O 0.68