#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/08/7100830.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_7100830
loop_
_publ_author_name
'A. Parenty'
'K. Guthrie'
'L. Smith'
'E. Burkholder'
'L. Cronin'
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b517117b
_journal_year                    2006
_chemical_formula_sum            'C240 H160 N32'
_chemical_formula_weight         3492.00
_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                90.00
_cell_angle_beta                 108.288(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.4915(11)
_cell_length_b                   12.2167(12)
_cell_length_c                   16.0434(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2138.5(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.356
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7100830
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.3366(2) -0.0486(3) 0.20677(18) 0.0312(8) Uani 1 1 d . . .
N2 N 0.1580(3) -0.1390(3) 0.1943(2) 0.0410(9) Uani 1 1 d . . .
N3 N 0.3407(3) 0.6474(3) 0.11995(18) 0.0356(8) Uani 1 1 d . . .
N4 N 0.5139(3) 0.7418(2) 0.13652(17) 0.0290(7) Uani 1 1 d . . .
N5 N 0.8840(3) 0.6267(2) 0.30674(19) 0.0339(8) Uani 1 1 d . . .
N6 N 0.9629(2) 0.6748(2) 0.44782(18) 0.0312(7) Uani 1 1 d . . .
N7 N 0.7060(2) 0.8304(2) 0.38476(19) 0.0336(8) Uani 1 1 d . . .
N8 N 0.7739(2) 0.8834(2) 0.52565(18) 0.0277(7) Uani 1 1 d . . .
C1 C 0.4156(3) 0.0323(3) 0.1896(2) 0.0306(9) Uani 1 1 d . . .
C2 C 0.5400(3) 0.0316(3) 0.2359(2) 0.0300(9) Uani 1 1 d . . .
H2 H 0.5730 -0.0244 0.2755 0.036 Uiso 1 1 calc R . .
C3 C 0.6145(3) 0.1142(3) 0.2230(2) 0.0388(10) Uani 1 1 d . . .
H3 H 0.6975 0.1148 0.2549 0.047 Uiso 1 1 calc R . .
C4 C 0.5659(4) 0.1960(3) 0.1626(2) 0.0433(11) Uani 1 1 d . . .
H4 H 0.6161 0.2518 0.1540 0.052 Uiso 1 1 calc R . .
C5 C 0.4427(4) 0.1951(3) 0.1149(2) 0.0417(11) Uani 1 1 d . . .
H5 H 0.4114 0.2502 0.0740 0.050 Uiso 1 1 calc R . .
C6 C 0.3629(3) 0.1123(3) 0.1266(2) 0.0355(10) Uani 1 1 d . . .
C7 C 0.2305(3) 0.1076(3) 0.0772(2) 0.0384(10) Uani 1 1 d . . .
C8 C 0.1759(4) 0.1829(4) 0.0096(2) 0.0452(11) Uani 1 1 d . . .
H8 H 0.2227 0.2385 -0.0033 0.054 Uiso 1 1 calc R . .
C9 C 0.0546(4) 0.1743(4) -0.0367(2) 0.0464(11) Uani 1 1 d . . .
H9 H 0.0189 0.2256 -0.0800 0.056 Uiso 1 1 calc R . .
C10 C -0.0187(4) 0.0879(4) -0.0199(3) 0.0515(12) Uani 1 1 d . . .
H10 H -0.1008 0.0816 -0.0531 0.062 Uiso 1 1 calc R . .
C11 C 0.0336(3) 0.0137(4) 0.0463(2) 0.0461(11) Uani 1 1 d . . .
H11 H -0.0136 -0.0424 0.0582 0.055 Uiso 1 1 calc R . .
C12 C 0.1590(3) 0.0230(4) 0.0958(2) 0.0376(10) Uani 1 1 d . . .
C13 C 0.2121(3) -0.0537(3) 0.1631(2) 0.0354(10) Uani 1 1 d . . .
C14 C 0.2570(3) -0.1848(3) 0.2582(2) 0.0370(10) Uani 1 1 d . . .
H14 H 0.2504 -0.2456 0.2914 0.044 Uiso 1 1 calc R . .
C15 C 0.3646(3) -0.1320(3) 0.2677(2) 0.0375(10) Uani 1 1 d . . .
H15 H 0.4412 -0.1488 0.3070 0.045 Uiso 1 1 calc R . .
C16 C 0.5897(3) 0.8227(3) 0.1171(2) 0.0279(8) Uani 1 1 d . . .
C17 C 0.7136(3) 0.8275(3) 0.1653(2) 0.0349(10) Uani 1 1 d . . .
H17 H 0.7469 0.7778 0.2104 0.042 Uiso 1 1 calc R . .
C18 C 0.7866(3) 0.9065(3) 0.1457(2) 0.0392(10) Uani 1 1 d . . .
H18 H 0.8695 0.9102 0.1775 0.047 Uiso 1 1 calc R . .
C19 C 0.7357(4) 0.9807(3) 0.0784(2) 0.0437(11) Uani 1 1 d . . .
H19 H 0.7846 1.0344 0.0652 0.052 Uiso 1 1 calc R . .
C20 C 0.6139(4) 0.9747(3) 0.0314(2) 0.0407(10) Uani 1 1 d . . .
H20 H 0.5817 1.0245 -0.0138 0.049 Uiso 1 1 calc R . .
C21 C 0.5356(3) 0.8960(3) 0.0493(2) 0.0300(9) Uani 1 1 d . . .
C22 C 0.4047(3) 0.8883(3) -0.0003(2) 0.0295(9) Uani 1 1 d . . .
C23 C 0.3463(4) 0.9614(3) -0.0693(2) 0.0395(10) Uani 1 1 d . . .
H23 H 0.3915 1.0174 -0.0836 0.047 Uiso 1 1 calc R . .
C24 C 0.2242(4) 0.9508(3) -0.1152(2) 0.0424(11) Uani 1 1 d . . .
H24 H 0.1876 0.9999 -0.1602 0.051 Uiso 1 1 calc R . .
C25 C 0.1540(4) 0.8672(3) -0.0954(2) 0.0415(11) Uani 1 1 d . . .
H25 H 0.0716 0.8599 -0.1275 0.050 Uiso 1 1 calc R . .
C26 C 0.2083(3) 0.7953(3) -0.0275(2) 0.0347(10) Uani 1 1 d . . .
H26 H 0.1618 0.7402 -0.0133 0.042 Uiso 1 1 calc R . .
C27 C 0.3330(3) 0.8053(3) 0.0198(2) 0.0294(9) Uani 1 1 d . . .
C28 C 0.3905(3) 0.7304(3) 0.0901(2) 0.0278(9) Uani 1 1 d . . .
C29 C 0.4358(3) 0.6040(3) 0.1882(2) 0.0343(9) Uani 1 1 d . . .
H29 H 0.4281 0.5441 0.2219 0.041 Uiso 1 1 calc R . .
C30 C 0.5419(3) 0.6604(3) 0.1994(2) 0.0304(9) Uani 1 1 d . . .
H30 H 0.6177 0.6468 0.2409 0.036 Uiso 1 1 calc R . .
C31 C 0.9767(3) 0.6734(3) 0.5384(2) 0.0314(9) Uani 1 1 d . . .
C32 C 1.0595(3) 0.7436(3) 0.5961(3) 0.0408(10) Uani 1 1 d . . .
H32 H 1.1052 0.7929 0.5751 0.049 Uiso 1 1 calc R . .
C33 C 1.0728(3) 0.7394(3) 0.6835(3) 0.0447(11) Uani 1 1 d . . .
H33 H 1.1284 0.7862 0.7218 0.054 Uiso 1 1 calc R . .
C34 C 1.0054(3) 0.6670(4) 0.7169(2) 0.0438(10) Uani 1 1 d . . .
H34 H 1.0152 0.6655 0.7767 0.053 Uiso 1 1 calc R . .
C35 C 0.9223(3) 0.5965(3) 0.6591(2) 0.0393(10) Uani 1 1 d . . .
H35 H 0.8774 0.5474 0.6810 0.047 Uiso 1 1 calc R . .
C36 C 0.9055(3) 0.5985(3) 0.5686(2) 0.0289(9) Uani 1 1 d . . .
C37 C 0.8167(3) 0.5260(3) 0.5054(2) 0.0286(9) Uani 1 1 d . . .
C38 C 0.7428(3) 0.4505(3) 0.5316(2) 0.0327(9) Uani 1 1 d . . .
H38 H 0.7490 0.4451 0.5906 0.039 Uiso 1 1 calc R . .
C39 C 0.6621(3) 0.3849(3) 0.4719(3) 0.0377(10) Uani 1 1 d . . .
H39 H 0.6146 0.3351 0.4908 0.045 Uiso 1 1 calc R . .
C40 C 0.6500(3) 0.3916(3) 0.3831(2) 0.0361(10) Uani 1 1 d . . .
H40 H 0.5941 0.3472 0.3427 0.043 Uiso 1 1 calc R . .
C41 C 0.7213(3) 0.4645(3) 0.3553(2) 0.0304(9) Uani 1 1 d . . .
H41 H 0.7141 0.4691 0.2961 0.036 Uiso 1 1 calc R . .
C42 C 0.8049(3) 0.5319(3) 0.4165(2) 0.0274(9) Uani 1 1 d . . .
C43 C 0.8807(3) 0.6094(3) 0.3876(2) 0.0286(9) Uani 1 1 d . . .
C44 C 0.9736(3) 0.7059(3) 0.3163(3) 0.0391(10) Uani 1 1 d . . .
H44 H 0.9967 0.7345 0.2701 0.047 Uiso 1 1 calc R . .
C45 C 1.0234(3) 0.7364(3) 0.4010(3) 0.0404(10) Uani 1 1 d . . .
H45 H 1.0851 0.7877 0.4234 0.048 Uiso 1 1 calc R . .
C46 C 0.7797(3) 0.8862(3) 0.6145(2) 0.0258(8) Uani 1 1 d . . .
C47 C 0.8565(3) 0.9610(3) 0.6721(2) 0.0326(9) Uani 1 1 d . . .
H47 H 0.9055 1.0081 0.6520 0.039 Uiso 1 1 calc R . .
C48 C 0.8596(3) 0.9650(3) 0.7577(2) 0.0386(10) Uani 1 1 d . . .
H48 H 0.9098 1.0155 0.7958 0.046 Uiso 1 1 calc R . .
C49 C 0.7877(4) 0.8935(4) 0.7882(2) 0.0439(11) Uani 1 1 d . . .
H49 H 0.7909 0.8956 0.8469 0.053 Uiso 1 1 calc R . .
C50 C 0.7110(3) 0.8187(3) 0.7312(2) 0.0353(10) Uani 1 1 d . . .
H50 H 0.6633 0.7714 0.7523 0.042 Uiso 1 1 calc R . .
C51 C 0.7048(3) 0.8138(3) 0.6430(2) 0.0263(8) Uani 1 1 d . . .
C52 C 0.6222(3) 0.7380(3) 0.5799(2) 0.0256(9) Uani 1 1 d . . .
C53 C 0.5459(3) 0.6634(3) 0.6040(2) 0.0320(9) Uani 1 1 d . . .
H53 H 0.5495 0.6585 0.6626 0.038 Uiso 1 1 calc R . .
C54 C 0.4662(3) 0.5974(3) 0.5432(2) 0.0378(10) Uani 1 1 d . . .
H54 H 0.4156 0.5496 0.5609 0.045 Uiso 1 1 calc R . .
C55 C 0.4604(3) 0.6013(3) 0.4556(2) 0.0347(10) Uani 1 1 d . . .
H55 H 0.4066 0.5559 0.4147 0.042 Uiso 1 1 calc R . .
C56 C 0.5352(3) 0.6733(3) 0.4299(2) 0.0296(9) Uani 1 1 d . . .
H56 H 0.5316 0.6765 0.3712 0.035 Uiso 1 1 calc R . .
C57 C 0.6164(3) 0.7414(3) 0.4912(2) 0.0217(8) Uani 1 1 d . . .
C58 C 0.6956(3) 0.8157(3) 0.4651(2) 0.0232(8) Uani 1 1 d . . .
C59 C 0.7952(3) 0.9109(3) 0.3971(2) 0.0356(10) Uani 1 1 d . . .
H59 H 0.8226 0.9386 0.3526 0.043 Uiso 1 1 calc R . .
C60 C 0.8375(3) 0.9443(3) 0.4817(2) 0.0323(10) Uani 1 1 d . . .
H60 H 0.8969 0.9972 0.5053 0.039 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 C15 1.378(5) . ?
N1 C13 1.383(4) . ?
N1 C1 1.426(4) . ?
N2 C13 1.385(5) . ?
N2 C14 1.389(5) . ?
N3 C28 1.326(4) . ?
N3 C29 1.387(4) . ?
N4 C30 1.381(4) . ?
N4 C28 1.386(4) . ?
N4 C16 1.416(4) . ?
N5 C43 1.326(4) . ?
N5 C44 1.386(5) . ?
N6 C43 1.375(4) . ?
N6 C45 1.393(4) . ?
N6 C31 1.411(4) . ?
N7 C58 1.343(4) . ?
N7 C59 1.390(4) . ?
N8 C58 1.375(4) . ?
N8 C60 1.381(4) . ?
N8 C46 1.406(4) . ?
C1 C2 1.388(4) . ?
C1 C6 1.401(5) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.416(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.479(5) . ?
C7 C12 1.410(5) . ?
C7 C8 1.411(5) . ?
C8 C9 1.363(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.428(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.415(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.414(5) . ?
C14 C15 1.360(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.392(5) . ?
C16 C21 1.396(5) . ?
C17 C18 1.378(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.391(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.407(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.467(5) . ?
C22 C27 1.406(5) . ?
C22 C23 1.417(5) . ?
C23 C24 1.371(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.399(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.401(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.442(5) . ?
C29 C30 1.363(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.394(5) . ?
C31 C36 1.411(5) . ?
C32 C33 1.363(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.389(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.399(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.403(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.484(5) . ?
C37 C42 1.392(5) . ?
C37 C38 1.405(5) . ?
C38 C39 1.365(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.390(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.375(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.404(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.458(5) . ?
C44 C45 1.351(5) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.399(5) . ?
C46 C51 1.407(5) . ?
C47 C48 1.363(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.393(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.393(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.396(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.477(5) . ?
C52 C53 1.400(5) . ?
C52 C57 1.405(4) . ?
C53 C54 1.371(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.387(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.381(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.398(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.438(5) . ?
C59 C60 1.353(5) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9876049
