#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005525.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_2005525
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	2590
_journal_page_last    	2594
_publ_section_title    	
;
1,2-[3,4-Dihydro-2-(4-methoxyphenyl)-2H-pyrrolo][60]fullerene
Carbon Disulfide
;
_chemical_formula_moiety    	'C69 H9 N O, C S2'
_chemical_formula_sum    	'C70 H9 N O S2'
_chemical_formula_weight    	943.90
_symmetry_cell_setting    	monoclinic
loop_
_symmetry_equiv_pos_as_xyz
    'x, y, z'
    'x+1/2, -y+1/2, z+1/2'
    '-x, -y, -z'
    '-x-1/2, y-1/2, -z-1/2'
_symmetry_space_group_name_H-M    	'P 21/n'
_cell_length_a    	21.094(4)
_cell_length_b    	10.022(3)
_cell_length_c    	17.293(4)
_cell_angle_alpha    	90.00
_cell_angle_beta    	90.18(2)
_cell_angle_gamma    	90.00
_cell_volume    	3655.8(15)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.715
_cell_measurement_temperature    	293(1)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
    S1 1 0.93495(6) 0.67251(12) 0.81099(7) 0.0922(4)
    S2 1 1.02412(6) 0.65753(10) 0.67178(7) 0.0849(4)
    O1 1 1.03363(11) 1.2026(2) 0.79926(14) 0.0651(7)
    N1 1 0.91864(13) 1.1157(3) 0.4646(2) 0.0573(7)
    C1 1 0.85465(15) 0.9405(3) 0.5196(2) 0.0454(8)
    C2 1 0.8368(2) 0.9522(3) 0.4300(2) 0.0477(8)
    C3 1 0.84300(14) 0.8269(3) 0.3832(2) 0.0422(7)
    C4 1 0.87283(15) 0.7147(3) 0.4101(2) 0.0493(8)
    C5 1 0.8906(2) 0.7031(3) 0.4905(2) 0.0545(9)
    C6 1 0.87802(14) 0.7986(3) 0.5418(2) 0.0433(7)
    C7 1 0.85130(15) 0.7656(3) 0.6162(2) 0.0484(8)
    C8 1 0.8420(2) 0.6343(3) 0.6393(2) 0.0615(10)
    C9 1 0.8577(2) 0.5295(3) 0.5846(2) 0.0614(10)
    C10 1 0.8810(2) 0.5626(3) 0.5138(2) 0.0593(10)
    C11 1 0.8591(2) 0.4934(3) 0.4435(2) 0.0664(10)
    C12 1 0.8531(2) 0.5838(3) 0.3819(2) 0.0598(9)
    C13 1 0.8046(2) 0.5732(3) 0.3280(2) 0.0553(9)
    C14 1 0.7714(2) 0.6929(3) 0.3016(2) 0.0614(10)
    C15 1 0.7916(2) 0.8164(3) 0.3304(2) 0.0547(9)
    C16 1 0.7456(2) 0.9127(3) 0.3501(2) 0.0488(8)
    C17 1 0.7680(2) 0.9850(3) 0.4163(2) 0.0469(8)
    C18 1 0.6818(2) 0.8851(3) 0.3419(2) 0.0566(10)
    C19 1 0.6381(2) 0.9253(3) 0.3994(2) 0.0583(9)
    C20 1 0.6595(2) 0.9938(3) 0.4634(2) 0.0633(10)
    C21 1 0.7273(2) 1.0239(3) 0.4723(2) 0.0539(9)
    C22 1 0.7073(2) 0.6636(3) 0.2932(2) 0.0598(9)
    C23 1 0.6603(2) 0.7562(4) 0.3130(2) 0.0588(9)
    C24 1 0.6056(2) 0.7165(3) 0.3528(2) 0.0566(9)
    C25 1 0.5894(2) 0.8220(3) 0.4071(2) 0.0625(10)
    C26 1 0.6958(2) 0.5230(3) 0.3159(2) 0.0567(9)
    C27 1 0.6436(2) 0.4867(3) 0.3545(2) 0.0567(9)
    C28 1 0.5956(2) 0.5857(3) 0.3756(2) 0.0566(9)
    C29 1 0.8099(2) 0.4252(3) 0.5943(3) 0.0747(12)
    C30 1 0.7900(2) 0.3580(3) 0.5262(3) 0.0735(12)
    C31 1 0.8146(2) 0.3907(3) 0.4521(2) 0.0610(10)
    C32 1 0.7618(2) 0.3810(3) 0.3976(2) 0.0661(10)
    C33 1 0.7586(2) 0.4709(3) 0.3367(2) 0.0680(11)
    C34 1 0.7226(2) 0.3265(3) 0.5189(2) 0.0729(12)
    C35 1 0.7056(2) 0.3419(3) 0.4390(2) 0.0637(10)
    C36 1 0.6478(2) 0.3938(3) 0.4191(2) 0.0578(10)
    C37 1 0.57126(15) 0.5535(3) 0.4511(2) 0.0599(9)
    C38 1 0.6038(2) 0.4335(3) 0.4778(2) 0.0619(10)
    C39 1 0.6213(2) 0.4184(3) 0.5543(2) 0.0623(10)
    C40 1 0.6052(2) 0.5235(4) 0.6086(2) 0.0653(10)
    C41 1 0.5745(2) 0.6404(4) 0.5809(2) 0.0653(10)
    C42 1 0.5573(2) 0.6544(3) 0.5014(2) 0.0605(9)
    C43 1 0.5939(2) 0.7691(4) 0.6128(2) 0.0601(9)
    C44 1 0.5895(2) 0.8628(3) 0.5486(2) 0.0641(10)
    C45 1 0.5667(2) 0.7904(4) 0.4792(2) 0.0660(10)
    C46 1 0.6803(2) 0.3662(3) 0.5753(2) 0.0637(10)
    C47 1 0.7015(2) 0.4360(3) 0.6436(2) 0.0700(11)
    C48 1 0.6556(2) 0.5356(4) 0.6639(2) 0.0608(10)
    C49 1 0.7668(2) 0.4650(3) 0.6521(2) 0.0713(11)
    C50 1 0.7863(2) 0.5971(3) 0.6804(2) 0.0582(10)
    C51 1 0.7408(2) 0.6867(4) 0.6995(2) 0.0689(12)
    C52 1 0.6747(2) 0.6599(4) 0.6915(2) 0.0682(11)
    C53 1 0.7521(2) 0.8288(3) 0.6768(2) 0.0600(10)
    C54 1 0.6908(2) 0.8831(4) 0.6562(2) 0.0654(10)
    C55 1 0.6410(2) 0.7781(4) 0.6629(2) 0.0676(11)
    C56 1 0.8038(2) 0.8666(3) 0.6367(2) 0.0487(8)
    C57 1 0.8008(2) 0.9614(3) 0.5760(2) 0.0433(7)
    C58 1 0.7435(2) 1.0106(3) 0.5538(2) 0.0508(8)
    C59 1 0.6879(2) 0.9706(3) 0.5950(2) 0.0553(9)
    C60 1 0.6359(2) 0.9620(3) 0.5388(2) 0.0685(11)
    C61 1 0.90698(15) 1.0523(3) 0.5264(2) 0.0466(8)
    C62 1 0.8810(2) 1.0705(3) 0.4008(2) 0.0522(9)
    C63 1 0.93826(15) 1.0913(3) 0.5986(2) 0.0456(8)
    C64 1 0.9543(2) 1.0024(3) 0.6573(2) 0.0583(10)
    C65 1 0.9850(2) 1.0412(3) 0.7223(2) 0.0582(9)
    C66 1 1.00206(15) 1.1749(3) 0.7326(2) 0.0478(8)
    C67 1 0.9852(2) 1.2656(3) 0.6756(2) 0.0560(9)
    C68 1 0.9530(2) 1.2242(3) 0.6125(2) 0.0542(9)
    C69 1 1.0545(2) 1.3359(3) 0.8119(2) 0.0596(9)
    H691 1 1.0780(2) 1.3419(3) 0.8654(2) 0.072
    H692 1 1.0152(2) 1.4003(3) 0.8120(2) 0.072
    H693 1 1.0857(2) 1.3639(3) 0.7675(2) 0.072
    C70 1 0.9793(2) 0.6634(3) 0.7404(2) 0.0719(11)
    H64 1 0.9540(13) 0.9086(31) 0.6515(15) 0.048(8)
    H65 1 1.0001(12) 0.9630(27) 0.7689(15) 0.043(7)
    H67 1 0.9897(12) 1.3573(26) 0.6874(14) 0.034(7)
    H68 1 0.9478(12) 1.2816(27) 0.5789(14) 0.028(7)
    H621 1 0.8625(13) 1.1318(28) 0.3684(16) 0.040(8)
    H622 1 0.9157(12) 1.0328(28) 0.3535(15) 0.058(9)