data_global _amcsd_formula_title 'S48' loop_ _publ_author_name 'Michel R' 'Kappes M' 'Adelmann P' 'Roth G' _journal_name_full 'Angewandte Chemie' _journal_volume 106 _journal_year 1994 _journal_page_first 1742 _journal_page_last 1746 _publ_section_title ; Preparation and Crystal Structure of C76(S8)6: A First Step towards the Crystallography of Higher Fullerenes _cod_database_code 1001668 ; _database_code_amcsd 0011993 _chemical_formula_sum 'S12 C19.147' _cell_length_a 10.410 _cell_length_b 20.500 _cell_length_c 19.480 _cell_angle_alpha 90 _cell_angle_beta 98.8 _cell_angle_gamma 90 _cell_volume 4108.193 _exptl_crystal_density_diffrn 1.988 _symmetry_space_group_name_H-M 'C 1 m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S1 0.75780 0.88903 0.39632 1.00000 S2 0.76072 0.79082 0.41529 1.00000 S3 0.57240 0.75865 0.40458 1.00000 S4 0.53420 0.71481 0.30941 1.00000 S5 0.42400 0.77831 0.24402 1.00000 S6 0.54780 0.82777 0.19004 1.00000 S7 0.58940 0.91431 0.24056 1.00000 S8 0.77340 0.90450 0.29441 1.00000 S9 0.02180 0.50000 0.41960 1.00000 S10 0.94112 0.41955 0.45780 1.00000 S11 0.79318 0.38835 0.38403 1.00000 S12 0.62409 0.41919 0.41643 1.00000 S13 0.56190 0.50000 0.35995 1.00000 S14 0.91970 0.00000 0.52212 1.00000 S15 0.92150 -0.08089 0.58369 1.00000 S16 0.73375 -0.11450 0.57601 1.00000 S17 0.65740 -0.08057 0.65985 1.00000 S18 0.54800 0.00000 0.62907 1.00000 S19 0.72830 0.40639 0.70364 1.00000 S20 0.77280 0.40414 0.60485 1.00000 S21 0.76220 0.30922 0.57174 1.00000 S22 0.94550 0.27028 0.58826 1.00000 S23 0.96400 0.21964 0.67978 1.00000 S24 0.06730 0.27541 0.75588 1.00000 S25 0.93410 0.31792 0.80979 1.00000 S26 0.89880 0.41000 0.77111 1.00000 C1 -0.00280 0.00290 0.00230 0.01000 C2 -0.22080 -0.04690 0.10930 0.27600 C3 -0.15750 0.01100 0.14690 0.27600 C4 0.17370 0.06020 -0.12220 0.27600 C5 0.19160 -0.01190 -0.12620 0.27600 C6 -0.31740 -0.03900 0.05220 0.27600 C7 -0.03630 -0.00060 0.18580 0.55100 C8 0.05670 0.08520 -0.15630 0.27600 C9 0.28420 -0.04030 -0.07590 0.27600 C10 -0.34500 -0.08090 -0.00710 0.27600 C11 0.05170 0.05340 0.19880 0.27600 C12 0.00350 0.14450 -0.13320 0.27600 C13 0.27670 -0.10590 -0.05110 0.27600 C14 -0.28200 -0.14010 -0.00430 0.27600 C15 0.01450 0.11560 0.17760 0.27600 C16 0.07080 0.18110 -0.08050 0.27600 C17 0.18180 -0.14550 -0.08580 0.27600 C18 -0.18970 -0.15460 0.05740 0.27600 C19 -0.11040 0.13070 0.13800 0.27600 C20 0.19590 0.15840 -0.04630 0.27600 C21 0.08470 -0.12160 -0.14090 0.27600 C22 -0.14970 -0.10920 0.11140 0.27600 C23 -0.19530 0.07710 0.12080 0.27600 C24 0.24600 0.09700 -0.06350 0.27600 C25 0.08680 -0.05480 -0.15960 0.27600 C26 -0.01350 -0.10980 0.14890 0.27600 C27 -0.29090 0.08190 0.05580 0.27600 C28 0.33010 0.06140 -0.00660 0.27600 C29 -0.03550 -0.01880 -0.18740 0.27600 C30 0.04590 -0.05470 0.18370 0.27600 C31 -0.34500 0.02380 0.02580 0.27600 C32 0.34360 -0.00580 -0.01740 0.27600 C33 -0.05510 0.04940 -0.18280 0.27600 C34 0.18050 -0.03670 0.18660 0.27600 C35 -0.37760 0.01620 -0.04820 0.27600 C36 0.36000 -0.04900 0.04080 0.27600 C37 -0.17520 0.07870 -0.17010 0.27600 C38 0.26470 -0.06560 0.14500 0.27600 C39 -0.33740 0.06420 -0.09180 0.27600 C40 0.34320 -0.02340 0.10600 0.27600 C41 -0.27790 0.04100 -0.15110 0.27600 C42 0.20500 -0.12700 0.12320 0.27600 C43 -0.29600 0.12520 -0.06090 0.27600 C44 0.33540 0.04480 0.11940 0.27600 C45 -0.25920 -0.02580 -0.16770 0.27600 C46 0.24710 -0.15130 0.06150 0.27600 C47 -0.20300 0.16340 -0.08990 0.27600 C48 0.26020 0.07330 0.16710 0.27600 C49 -0.31900 -0.07310 -0.12850 0.27600 C50 0.07570 -0.15190 0.12530 0.27600 C51 -0.27990 0.13510 0.01290 0.27600 C52 0.34350 0.08600 0.06060 0.27600 C53 -0.14710 -0.05690 -0.18830 0.27600 C54 0.14690 -0.19380 0.02510 0.27600 C55 -0.12930 0.20210 -0.03490 0.27600 C56 0.22540 0.13830 0.14070 0.27600 C57 -0.24790 -0.13440 -0.12480 0.27600 C58 0.04310 -0.19350 0.06590 0.27600 C59 -0.18080 0.18420 0.02670 0.27600 C60 0.27940 0.14440 0.07760 0.27600 C61 -0.14300 -0.12330 -0.16340 0.27600 C62 -0.08640 -0.19590 0.03970 0.27600 C63 -0.10040 0.18270 0.08900 0.27600 C64 0.20920 0.17970 0.02520 0.27600 C65 -0.03370 -0.15740 -0.13570 0.27600 C66 0.11970 -0.19220 -0.04600 0.27600 C67 0.00190 0.21220 -0.03040 0.27600 C68 0.10470 0.15890 0.15080 0.27600 C69 -0.23480 -0.16820 -0.06360 0.27600 C70 -0.11730 -0.20150 -0.03480 0.27600 C71 0.03650 0.19790 0.09610 0.27600 C72 0.08800 0.21020 0.03440 0.27600 C73 -0.01560 -0.19820 -0.07460 0.27600 C74 0.31550 -0.11280 0.02210 0.27600 C75 -0.13530 0.14010 -0.14020 0.27600 C76 0.18200 0.03170 0.19730 0.27600 C77 -0.37190 -0.04880 -0.07280 0.27600 C78 -0.00180 -0.00470 0.00120 0.01000 C79 -0.27470 -0.03450 0.07800 0.22400 C80 -0.26580 0.03840 0.07960 0.22400 C81 0.24670 0.01530 -0.09640 0.22400 C82 0.29260 -0.04210 -0.05230 0.22400 C83 -0.32770 -0.06280 0.01490 0.22400 C84 -0.17820 0.06660 0.13210 0.22400 C85 0.15110 0.01070 -0.15480 0.22400 C86 0.35040 -0.02460 0.01420 0.22400 C87 -0.29260 -0.12830 -0.00040 0.22400 C88 -0.11910 0.12880 0.12330 0.22400 C89 0.04780 0.05320 -0.18470 0.22400 C90 0.34670 -0.07250 0.06760 0.22400 C91 -0.21110 -0.16430 0.04720 0.22400 C92 -0.15360 0.16640 0.06540 0.22400 C93 0.06370 0.11550 -0.15850 0.22400 C94 0.29840 -0.13440 0.05430 0.22400 C95 -0.15660 -0.13800 0.11380 0.22400 C96 -0.25250 0.14120 0.01210 0.22400 C97 0.16590 0.13150 -0.10210 0.22400 C98 0.24270 -0.15210 -0.01560 0.22400 C99 -0.18340 -0.07200 0.12860 0.22400 C100 -0.30430 0.07740 0.01610 0.22400 C101 0.25140 0.08250 -0.06900 0.22400 C102 0.23000 -0.10580 -0.07050 0.22400 C103 -0.07730 -0.03940 0.17680 0.22400 C104 -0.34860 0.03620 -0.04640 0.22400 C105 0.30180 0.08990 0.00670 0.22400 C106 0.12150 -0.10720 -0.13030 0.22400 C107 -0.08540 0.02910 0.17460 0.22400 C108 -0.35260 -0.03280 -0.05080 0.22400 C109 0.34640 0.03560 0.04860 0.22400 C110 0.08850 -0.04980 -0.16850 0.22400 C111 0.02690 0.07110 0.18590 0.22400 C112 -0.31880 -0.07660 -0.10320 0.22400 C113 0.32580 0.02940 0.11980 0.22400 C114 -0.04690 -0.04390 -0.19580 0.22400 C115 0.15110 0.04280 0.18930 0.22400 C116 -0.26020 -0.04990 -0.15750 0.22400 C117 0.24390 0.07310 0.14890 0.22400 C118 -0.14450 -0.08380 -0.17530 0.22400 C119 0.15900 -0.02610 0.19880 0.22400 C120 -0.27980 0.01900 -0.16100 0.22400 C121 0.22030 0.13060 0.10730 0.22400 C122 -0.10430 -0.14300 -0.14010 0.22400 C123 0.25370 -0.06610 0.17370 0.22400 C124 -0.18670 0.05510 -0.19210 0.22400 C125 0.10180 0.16300 0.11530 0.22400 C126 -0.17690 -0.17140 -0.09120 0.22400 C127 0.04540 -0.06620 0.19720 0.22400 C128 -0.32820 0.06040 -0.11090 0.22400 C129 0.25010 0.14250 0.03900 0.22400 C130 0.03260 -0.15680 -0.12290 0.22400 C131 0.20190 -0.13120 0.15880 0.22400 C132 -0.18050 0.12120 -0.16390 0.22400 C133 0.05560 0.19930 0.05240 0.22400 C134 -0.08700 -0.20830 -0.04150 0.22400 C135 0.07140 -0.13070 0.17400 0.22400 C136 -0.26940 0.12370 -0.11430 0.22400 C137 0.14990 0.18620 0.00770 0.22400 C138 0.03660 -0.19940 -0.06410 0.22400 C139 -0.02810 -0.16490 0.13590 0.22400 C140 -0.23430 0.16230 -0.05690 0.22400 C141 0.11110 0.18160 -0.06260 0.22400 C142 0.13840 -0.19760 -0.01100 0.22400 C143 0.22230 -0.16550 0.10100 0.22400 C144 -0.05840 0.14840 -0.15560 0.22400 C145 -0.07280 0.20170 0.02380 0.22400 C146 -0.11450 -0.20690 0.02520 0.22400 C147 -0.00380 -0.20540 0.07870 0.22400 C148 -0.11310 0.19770 -0.05020 0.22400 C149 -0.02220 0.18880 -0.09590 0.22400 C150 0.12230 -0.20370 0.06100 0.22400 C151 0.33270 -0.03910 0.13090 0.22400 C152 -0.07680 0.02340 -0.20620 0.22400 C153 0.01530 0.13210 0.15130 0.22400 C154 -0.27810 -0.13690 -0.07150 0.22400 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 S1 0.03080 0.07800 0.03950 -0.00700 0.00710 -0.01080 S2 0.02540 0.08070 0.03700 -0.00190 0.00300 0.00210 S3 0.02930 0.08450 0.03690 -0.00610 0.01090 0.00000 S4 0.03960 0.08050 0.04270 -0.00860 0.00180 -0.00400 S5 0.03200 0.10100 0.05020 -0.00940 -0.00600 0.00120 S6 0.04610 0.09100 0.03490 -0.00370 0.00250 -0.00180 S7 0.03910 0.08000 0.04830 0.00230 0.00600 0.00360 S8 0.02980 0.08790 0.04320 -0.01000 0.00930 0.00150 S9 0.02550 0.07100 0.05480 0.00000 0.01540 0.00000 S10 0.02640 0.08280 0.05440 0.00510 0.00960 0.01940 S11 0.03260 0.06050 0.05990 0.00250 0.01770 -0.00200 S12 0.02770 0.06640 0.04930 0.00250 0.01280 0.01140 S13 0.02970 0.06400 0.02950 0.00000 -0.00220 0.00000 S14 0.03980 0.07700 0.04410 0.00000 0.02000 0.00000 S15 0.02790 0.08500 0.05580 0.01040 0.00660 0.01400 S16 0.03210 0.07140 0.03740 0.00750 0.00890 0.00770 S17 0.04330 0.08280 0.03200 0.00810 0.01210 0.01470 S18 0.02800 0.06930 0.04300 0.00000 0.01350 0.00000 S19 0.03320 0.09110 0.04870 0.01190 0.01450 0.01060 S20 0.03520 0.09220 0.04030 0.00540 0.00270 0.01940 S21 0.03660 0.09840 0.03990 -0.00660 0.00000 0.00130 S22 0.04370 0.08980 0.03820 -0.00070 0.00910 -0.00430 S23 0.06600 0.05880 0.05070 -0.00380 0.00260 -0.00340 S24 0.04210 0.05730 0.04200 0.00250 -0.00490 0.00950 S25 0.05450 0.06580 0.03120 -0.00640 0.00790 0.01040 S26 0.04430 0.06020 0.03600 0.00560 0.00970 0.00130