#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101114.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_4101114
_publ_section_title
;
Mimicking [2,2]Paracyclophane Topology : Molecular Clips for the
 Coordination-Driven Co-facial Assembly of pi-Conjugated Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja058617+
_journal_year                    2006
_chemical_formula_moiety         'C60 H40 N5'
_chemical_formula_sum            'C60 H40 N5'
_chemical_formula_weight         830.97
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.6909(64)
_cell_angle_beta                 100.2214(64)
_cell_angle_gamma                91.7264(67)
_cell_formula_units_Z            2
_cell_length_a                   9.9254(12)
_cell_length_b                   12.4074(15)
_cell_length_c                   17.8883(20)
_cell_measurement_temperature    120(2)
_cell_volume                     2139.4(6)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.290
_cod_database_code               4101114
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.70097(14) 0.23087(10) 0.76406(7) 0.0341(3) Uani 1 1 d . . .
N2 N 0.99451(13) 1.48622(10) 1.72946(7) 0.0281(3) Uani 1 1 d . . .
N3 N 0.48006(13) 0.34756(9) 0.59603(7) 0.0287(3) Uani 1 1 d . . .
N4 N 0.74895(13) 1.58131(10) 1.57407(7) 0.0291(3) Uani 1 1 d . . .
N5 N 0.89566(13) 0.19020(10) 0.99124(7) 0.0314(3) Uani 1 1 d . . .
C1 C 0.71911(14) 0.30065(11) 0.81504(8) 0.0240(3) Uani 1 1 d . . .
C2 C 0.74256(14) 0.38805(10) 0.87939(7) 0.0200(3) Uani 1 1 d . . .
C3 C 0.65862(14) 0.39416(11) 0.93474(8) 0.0237(3) Uani 1 1 d . . .
H3 H 0.5859 0.3429 0.9296 0.028 Uiso 1 1 calc R . .
C4 C 0.85012(14) 0.46609(11) 0.88716(7) 0.0240(3) Uani 1 1 d . . .
H4 H 0.9050 0.4629 0.8499 0.029 Uiso 1 1 calc R . .
C5 C 0.68510(15) 0.47764(11) 0.99746(8) 0.0263(3) Uani 1 1 d . . .
H5 H 0.6289 0.4821 1.0341 0.032 Uiso 1 1 calc R . .
C6 C 0.87527(15) 0.54807(11) 0.95002(8) 0.0261(3) Uani 1 1 d . . .
H6 H 0.9475 0.5996 0.9546 0.031 Uiso 1 1 calc R . .
C7 C 0.79496(15) 0.55553(11) 1.00678(7) 0.0236(3) Uani 1 1 d . . .
C8 C 0.83153(15) 0.64254(11) 1.07381(8) 0.0245(3) Uani 1 1 d . . .
H8 H 0.9127 0.6844 1.0783 0.029 Uiso 1 1 calc R . .
C9 C 0.75699(15) 0.66574(11) 1.12845(8) 0.0246(3) Uani 1 1 d . . .
H9 H 0.6766 0.6226 1.1233 0.029 Uiso 1 1 calc R . .
C10 C 0.78778(15) 0.75173(10) 1.19569(7) 0.0221(3) Uani 1 1 d . . .
C11 C 0.68130(14) 0.78055(11) 1.23473(8) 0.0235(3) Uani 1 1 d . . .
H11 H 0.5960 0.7431 1.2187 0.028 Uiso 1 1 calc R . .
C12 C 0.91700(14) 0.80802(11) 1.22299(7) 0.0226(3) Uani 1 1 d . . .
H12 H 0.9900 0.7893 1.1983 0.027 Uiso 1 1 calc R . .
C13 C 0.70056(14) 0.86367(11) 1.29675(7) 0.0223(3) Uani 1 1 d . . .
H13 H 0.6273 0.8822 1.3212 0.027 Uiso 1 1 calc R . .
C14 C 0.93682(14) 0.89063(10) 1.28593(7) 0.0202(3) Uani 1 1 d . . .
H14 H 1.0229 0.9265 1.3033 0.024 Uiso 1 1 calc R . .
C15 C 0.82765(13) 0.92076(10) 1.32383(7) 0.0178(3) Uani 1 1 d . . .
C16 C 0.83969(13) 1.00827(10) 1.38981(7) 0.0182(3) Uani 1 1 d . . .
H16 H 0.7602 1.0220 1.4095 0.022 Uiso 1 1 calc R . .
C17 C 0.95170(13) 1.07077(10) 1.42501(7) 0.0181(3) Uani 1 1 d . . .
H17 H 1.0322 1.0578 1.4062 0.022 Uiso 1 1 calc R . .
C18 C 0.95807(13) 1.15811(10) 1.49079(7) 0.0164(2) Uani 1 1 d . . .
C19 C 0.84503(13) 1.18158(10) 1.52681(7) 0.0193(3) Uani 1 1 d . . .
H19 H 0.7628 1.1401 1.5089 0.023 Uiso 1 1 calc R . .
C20 C 1.08090(13) 1.22132(10) 1.51947(7) 0.0189(3) Uani 1 1 d . . .
H20 H 1.1570 1.2064 1.4967 0.023 Uiso 1 1 calc R . .
C21 C 0.85398(14) 1.26502(10) 1.58820(7) 0.0201(3) Uani 1 1 d . . .
H21 H 0.7784 1.2795 1.6115 0.024 Uiso 1 1 calc R . .
C22 C 1.09134(13) 1.30528(10) 1.58083(7) 0.0192(3) Uani 1 1 d . . .
H22 H 1.1736 1.3465 1.5991 0.023 Uiso 1 1 calc R . .
C23 C 0.97730(13) 1.32778(10) 1.61535(7) 0.0179(3) Uani 1 1 d . . .
C24 C 0.98677(14) 1.41561(10) 1.67918(7) 0.0208(3) Uani 1 1 d . . .
C31 C 0.48258(14) 0.41058(10) 0.65013(7) 0.0213(3) Uani 1 1 d . . .
C32 C 0.48339(14) 0.49058(10) 0.71746(7) 0.0183(3) Uani 1 1 d . . .
C33 C 0.36497(13) 0.50277(10) 0.74904(7) 0.0196(3) Uani 1 1 d . . .
H33 H 0.2864 0.4582 0.7275 0.023 Uiso 1 1 calc R . .
C34 C 0.60154(14) 0.55796(11) 0.74926(7) 0.0217(3) Uani 1 1 d . . .
H34 H 0.6799 0.5505 0.7276 0.026 Uiso 1 1 calc R . .
C35 C 0.36523(13) 0.58169(10) 0.81262(7) 0.0193(3) Uani 1 1 d . . .
H35 H 0.2858 0.5906 0.8331 0.023 Uiso 1 1 calc R . .
C36 C 0.60047(14) 0.63555(10) 0.81312(7) 0.0211(3) Uani 1 1 d . . .
H36 H 0.6790 0.6802 0.8344 0.025 Uiso 1 1 calc R . .
C37 C 0.48320(13) 0.64838(10) 0.84660(7) 0.0171(2) Uani 1 1 d . . .
C38 C 0.47961(13) 0.72946(10) 0.91469(7) 0.0186(3) Uani 1 1 d . . .
H38 H 0.3944 0.7431 0.9277 0.022 Uiso 1 1 calc R . .
C39 C 0.58939(13) 0.78547(10) 0.95961(7) 0.0184(3) Uani 1 1 d . . .
H39 H 0.6741 0.7707 0.9462 0.022 Uiso 1 1 calc R . .
C40 C 0.59002(13) 0.86751(10) 1.02757(7) 0.0168(2) Uani 1 1 d . . .
C41 C 0.47144(13) 0.89488(10) 1.05698(7) 0.0196(3) Uani 1 1 d . . .
H41 H 0.3873 0.8596 1.0332 0.023 Uiso 1 1 calc R . .
C42 C 0.71492(13) 0.92203(10) 1.06559(7) 0.0187(3) Uani 1 1 d . . .
H42 H 0.7948 0.9046 1.0472 0.022 Uiso 1 1 calc R . .
C43 C 0.47882(13) 0.97385(10) 1.12110(7) 0.0198(3) Uani 1 1 d . . .
H43 H 0.3990 0.9911 1.1396 0.024 Uiso 1 1 calc R . .
C44 C 0.72195(13) 1.00087(10) 1.12959(7) 0.0182(3) Uani 1 1 d . . .
H44 H 0.8061 1.0359 1.1535 0.022 Uiso 1 1 calc R . .
C45 C 0.60335(13) 1.02866(10) 1.15894(7) 0.0164(2) Uani 1 1 d . . .
C46 C 0.60480(13) 1.11219(10) 1.22625(7) 0.0178(3) Uani 1 1 d . . .
H46 H 0.5218 1.1238 1.2426 0.021 Uiso 1 1 calc R . .
C47 C 0.71439(13) 1.17331(10) 1.26638(7) 0.0175(2) Uani 1 1 d . . .
H47 H 0.7975 1.1602 1.2505 0.021 Uiso 1 1 calc R . .
C48 C 0.71710(13) 1.25883(9) 1.33272(7) 0.0158(2) Uani 1 1 d . . .
C49 C 0.60387(13) 1.27825(10) 1.36925(7) 0.0186(3) Uani 1 1 d . . .
H49 H 0.5232 1.2348 1.3515 0.022 Uiso 1 1 calc R . .
C50 C 0.83780(13) 1.32488(10) 1.36112(7) 0.0183(3) Uani 1 1 d . . .
H50 H 0.9140 1.3124 1.3380 0.022 Uiso 1 1 calc R . .
C51 C 0.61068(13) 1.36076(10) 1.43106(7) 0.0193(3) Uani 1 1 d . . .
H51 H 0.5351 1.3727 1.4547 0.023 Uiso 1 1 calc R . .
C52 C 0.84595(13) 1.40802(10) 1.42270(7) 0.0182(3) Uani 1 1 d . . .
H52 H 0.9266 1.4515 1.4406 0.022 Uiso 1 1 calc R . .
C53 C 0.73199(13) 1.42640(10) 1.45798(7) 0.0175(3) Uani 1 1 d . . .
C54 C 0.74068(13) 1.51245(10) 1.52271(7) 0.0205(3) Uani 1 1 d . . .
C61 C 0.95571(14) 0.17894(11) 1.05033(8) 0.0232(3) Uani 1 1 d . . .
C62 C 1.03344(13) 0.16389(11) 1.12369(7) 0.0210(3) Uani 1 1 d . . .
C63 C 1.05251(13) 0.24843(10) 1.18634(7) 0.0210(3) Uani 1 1 d . . .
H63 H 1.0140 0.3150 1.1814 0.025 Uiso 1 1 calc R . .
C64 C 1.08962(13) 0.06327(10) 1.13177(7) 0.0213(3) Uani 1 1 d . . .
H64 H 1.0767 0.0070 1.0900 0.026 Uiso 1 1 calc R . .
C65 C 1.12938(13) 0.23225(10) 1.25591(7) 0.0200(3) Uani 1 1 d . . .
H65 H 1.1429 0.2889 1.2974 0.024 Uiso 1 1 calc R . .
C66 C 1.16415(13) 0.04741(10) 1.20168(7) 0.0204(3) Uani 1 1 d . . .
H66 H 1.1995 -0.0202 1.2069 0.025 Uiso 1 1 calc R . .
C67 C 1.18739(13) 0.13226(10) 1.26520(7) 0.0185(3) Uani 1 1 d . . .
C68 C 1.26999(13) 0.12058(10) 1.33950(7) 0.0194(3) Uani 1 1 d . . .
H68 H 1.2804 0.1810 1.3782 0.023 Uiso 1 1 calc R . .
C69 C 1.33213(13) 0.03057(10) 1.35683(7) 0.0197(3) Uani 1 1 d . . .
H69 H 1.3197 -0.0300 1.3182 0.024 Uiso 1 1 calc R . .
C70 C 1.41740(12) 0.01788(10) 1.43027(7) 0.0182(3) Uani 1 1 d . . .
C71 C 1.45151(13) 0.10274(10) 1.49288(7) 0.0191(3) Uani 1 1 d . . .
H71 H 1.4198 0.1718 1.4887 0.023 Uiso 1 1 calc R . .
C72 C 1.46824(13) -0.08477(10) 1.43918(7) 0.0193(3) Uani 1 1 d . . .
H72 H 1.4473 -0.1421 1.3983 0.023 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.1434(18) . ?
N2 C24 1.1470(17) . ?
N3 C31 1.1446(17) . ?
N4 C54 1.1456(17) . ?
N5 C61 1.1481(18) . ?
C1 C2 1.4380(17) . ?
C2 C4 1.3931(19) . ?
C2 C3 1.3979(18) . ?
C3 C5 1.3886(19) . ?
C4 C6 1.3787(18) . ?
C5 C7 1.405(2) . ?
C6 C7 1.392(2) . ?
C7 C8 1.4717(18) . ?
C8 C9 1.330(2) . ?
C9 C10 1.4630(18) . ?
C10 C11 1.393(2) . ?
C10 C12 1.411(2) . ?
C11 C13 1.3777(18) . ?
C12 C14 1.3846(18) . ?
C13 C15 1.3975(19) . ?
C14 C15 1.4078(18) . ?
C15 C16 1.4632(17) . ?
C16 C17 1.3364(19) . ?
C17 C18 1.4652(17) . ?
C18 C20 1.4011(18) . ?
C18 C19 1.4064(18) . ?
C19 C21 1.3791(17) . ?
C20 C22 1.3814(17) . ?
C21 C23 1.3991(19) . ?
C22 C23 1.3983(18) . ?
C23 C24 1.4422(17) . ?
C31 C32 1.4390(17) . ?
C32 C33 1.3943(19) . ?
C32 C34 1.3992(19) . ?
C33 C35 1.3836(17) . ?
C34 C36 1.3800(17) . ?
C35 C37 1.4007(18) . ?
C36 C37 1.4030(18) . ?
C37 C38 1.4643(16) . ?
C38 C39 1.3382(18) . ?
C39 C40 1.4618(16) . ?
C40 C41 1.4025(19) . ?
C40 C42 1.4028(18) . ?
C41 C43 1.3809(17) . ?
C42 C44 1.3790(17) . ?
C43 C45 1.4005(18) . ?
C44 C45 1.4032(18) . ?
C45 C46 1.4629(16) . ?
C46 C47 1.3349(18) . ?
C47 C48 1.4633(16) . ?
C48 C50 1.4014(18) . ?
C48 C49 1.4062(18) . ?
C49 C51 1.3792(17) . ?
C50 C52 1.3797(17) . ?
C51 C53 1.4005(18) . ?
C52 C53 1.3983(18) . ?
C53 C54 1.4399(17) . ?
C61 C62 1.4406(19) . ?
C62 C63 1.3963(18) . ?
C62 C64 1.3993(19) . ?
C63 C65 1.3852(19) . ?
C64 C66 1.3802(19) . ?
C65 C67 1.4034(19) . ?
C66 C67 1.4083(17) . ?
C67 C68 1.4623(18) . ?
C68 C69 1.3424(19) . ?
C69 C70 1.4637(19) . ?
C70 C71 1.4019(17) . ?
C70 C72 1.4048(19) . ?
C71 C72 1.3821(18) 2_858 ?
C72 C71 1.3821(18) 2_858 ?
