#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100107.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_4100107
loop_
_publ_author_name
'Jeremiah A Marsden'
'MIke M. Haley'
'Fusen Han'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044175a
_journal_year                    2005
_chemical_formula_sum            'C70 H90 N4'
_chemical_formula_weight         987.46
_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                65.1270(10)
_cell_angle_beta                 71.281(2)
_cell_angle_gamma                79.797(2)
_cell_formula_units_Z            1
_cell_length_a                   11.2352(8)
_cell_length_b                   11.5362(8)
_cell_length_c                   13.4393(9)
_cell_measurement_temperature    153(2)
_cell_volume                     1494.92(18)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100107
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 -0.4112(2) 0.2961(2) 1.05762(18) 0.0267(6) Uani 1 1 d . . .
N2 N 0.7705(2) 1.3100(2) 0.4079(2) 0.0327(6) Uani 1 1 d . . .
C1 C -0.3463(2) 0.3885(2) 1.0535(2) 0.0247(6) Uani 1 1 d . . .
C2 C -0.2226(2) 0.4145(3) 0.9838(2) 0.0287(7) Uani 1 1 d . . .
H2 H -0.1817 0.3649 0.9400 0.034 Uiso 1 1 calc R . .
C3 C -0.1590(3) 0.5109(3) 0.9776(2) 0.0294(7) Uani 1 1 d . . .
H3 H -0.0757 0.5262 0.9290 0.035 Uiso 1 1 calc R . .
C4 C -0.2138(2) 0.5858(2) 1.0405(2) 0.0249(6) Uani 1 1 d . . .
C5 C -0.3358(2) 0.5584(2) 1.1122(2) 0.0265(7) Uani 1 1 d . . .
H5 H -0.3749 0.6064 1.1579 0.032 Uiso 1 1 calc R . .
C6 C -0.4010(2) 0.4638(2) 1.1185(2) 0.0264(7) Uani 1 1 d . . .
H6 H -0.4842 0.4489 1.1674 0.032 Uiso 1 1 calc R . .
C7 C -0.1521(2) 0.6888(3) 1.0326(2) 0.0276(7) Uani 1 1 d . . .
C8 C -0.1061(2) 0.7785(3) 1.0266(2) 0.0270(7) Uani 1 1 d . . .
C9 C -0.0531(2) 0.8897(2) 1.0146(2) 0.0251(6) Uani 1 1 d . . .
C10 C 0.0539(2) 0.9392(2) 0.9259(2) 0.0253(7) Uani 1 1 d . . .
H10 H 0.0911 0.8971 0.8750 0.030 Uiso 1 1 calc R . .
C11 C 0.1086(2) 1.0481(2) 0.9087(2) 0.0243(6) Uani 1 1 d . . .
C12 C 0.2190(3) 1.0939(3) 0.8168(2) 0.0282(7) Uani 1 1 d . . .
C13 C 0.3128(3) 1.1293(3) 0.7405(2) 0.0298(7) Uani 1 1 d . . .
C14 C 0.4266(2) 1.1761(2) 0.6525(2) 0.0276(7) Uani 1 1 d . . .
C15 C 0.4973(3) 1.2587(3) 0.6595(2) 0.0350(7) Uani 1 1 d . . .
H15 H 0.4677 1.2847 0.7220 0.042 Uiso 1 1 calc R . .
C16 C 0.6081(3) 1.3038(3) 0.5795(2) 0.0346(7) Uani 1 1 d . . .
H16 H 0.6529 1.3604 0.5876 0.041 Uiso 1 1 calc R . .
C17 C 0.6570(3) 1.2679(3) 0.4854(2) 0.0285(7) Uani 1 1 d . . .
C18 C 0.5851(2) 1.1855(3) 0.4781(2) 0.0305(7) Uani 1 1 d . . .
H18 H 0.6140 1.1594 0.4158 0.037 Uiso 1 1 calc R . .
C19 C 0.4735(3) 1.1416(3) 0.5590(2) 0.0317(7) Uani 1 1 d . . .
H19 H 0.4274 1.0862 0.5508 0.038 Uiso 1 1 calc R . .
C20 C -0.5426(2) 0.2762(2) 1.1234(2) 0.0264(7) Uani 1 1 d . . .
H20A H -0.5831 0.2393 1.0886 0.032 Uiso 1 1 calc R . .
H20B H -0.5860 0.3601 1.1187 0.032 Uiso 1 1 calc R . .
C21 C -0.5598(3) 0.1883(3) 1.2486(2) 0.0357(7) Uani 1 1 d . . .
H21A H -0.5248 0.1015 1.2538 0.043 Uiso 1 1 calc R . .
H21B H -0.5116 0.2200 1.2814 0.043 Uiso 1 1 calc R . .
C22 C -0.6969(3) 0.1797(3) 1.3188(3) 0.0476(9) Uani 1 1 d . . .
H22A H -0.7474 0.1620 1.2790 0.057 Uiso 1 1 calc R . .
H22B H -0.7040 0.1069 1.3934 0.057 Uiso 1 1 calc R . .
C23 C -0.7512(3) 0.3006(3) 1.3393(3) 0.0595(10) Uani 1 1 d . . .
H23A H -0.6998 0.3207 1.3762 0.089 Uiso 1 1 calc R . .
H23B H -0.8376 0.2875 1.3888 0.089 Uiso 1 1 calc R . .
H23C H -0.7511 0.3718 1.2662 0.089 Uiso 1 1 calc R . .
C24 C -0.3481(3) 0.2018(3) 1.0098(2) 0.0295(7) Uani 1 1 d . . .
H24A H -0.3901 0.1199 1.0575 0.035 Uiso 1 1 calc R . .
H24B H -0.2602 0.1871 1.0145 0.035 Uiso 1 1 calc R . .
C25 C -0.3463(3) 0.2380(3) 0.8869(2) 0.0330(7) Uani 1 1 d . . .
H25A H -0.3088 0.3222 0.8392 0.040 Uiso 1 1 calc R . .
H25B H -0.4338 0.2463 0.8824 0.040 Uiso 1 1 calc R . .
C26 C -0.2716(3) 0.1394(3) 0.8397(2) 0.0353(7) Uani 1 1 d . . .
H26A H -0.2579 0.1760 0.7560 0.042 Uiso 1 1 calc R . .
H26B H -0.1880 0.1226 0.8543 0.042 Uiso 1 1 calc R . .
C27 C -0.3347(3) 0.0131(3) 0.8905(3) 0.0504(9) Uani 1 1 d . . .
H27A H -0.3490 -0.0239 0.9735 0.076 Uiso 1 1 calc R . .
H27B H -0.2804 -0.0461 0.8581 0.076 Uiso 1 1 calc R . .
H27C H -0.4155 0.0278 0.8727 0.076 Uiso 1 1 calc R . .
C28 C 0.8456(3) 1.3910(3) 0.4221(2) 0.0347(7) Uani 1 1 d . . .
H28A H 0.9344 1.3827 0.3793 0.042 Uiso 1 1 calc R . .
H28B H 0.8421 1.3588 0.5038 0.042 Uiso 1 1 calc R . .
C29 C 0.8031(3) 1.5321(3) 0.3820(3) 0.0400(8) Uani 1 1 d . . .
H29A H 0.7155 1.5417 0.4268 0.048 Uiso 1 1 calc R . .
H29B H 0.8041 1.5646 0.3008 0.048 Uiso 1 1 calc R . .
C30 C 0.8877(3) 1.6115(3) 0.3952(3) 0.0394(8) Uani 1 1 d . . .
H30A H 0.8448 1.6961 0.3886 0.047 Uiso 1 1 calc R . .
H30B H 0.9002 1.5684 0.4725 0.047 Uiso 1 1 calc R . .
C31 C 1.0150(3) 1.6312(3) 0.3078(3) 0.0466(9) Uani 1 1 d . . .
H31A H 1.0594 1.5480 0.3156 0.070 Uiso 1 1 calc R . .
H31B H 1.0643 1.6834 0.3202 0.070 Uiso 1 1 calc R . .
H31C H 1.0036 1.6749 0.2310 0.070 Uiso 1 1 calc R . .
C32 C 0.8198(3) 1.2920(3) 0.3004(2) 0.0385(8) Uani 1 1 d . . .
H32A H 0.8500 1.3744 0.2384 0.046 Uiso 1 1 calc R . .
H32B H 0.7505 1.2677 0.2836 0.046 Uiso 1 1 calc R . .
C33 C 0.9268(3) 1.1907(3) 0.3007(3) 0.0428(8) Uani 1 1 d . . .
H33A H 0.9690 1.1993 0.2211 0.051 Uiso 1 1 calc R . .
H33B H 0.9895 1.2065 0.3307 0.051 Uiso 1 1 calc R . .
C34 C 0.8850(3) 1.0558(3) 0.3710(3) 0.0456(9) Uani 1 1 d . . .
H34A H 0.8239 1.0389 0.3400 0.055 Uiso 1 1 calc R . .
H34B H 0.8415 1.0472 0.4504 0.055 Uiso 1 1 calc R . .
C35 C 0.9960(3) 0.9552(3) 0.3717(3) 0.0555(10) Uani 1 1 d . . .
H35A H 1.0366 0.9601 0.2937 0.083 Uiso 1 1 calc R . .
H35B H 0.9646 0.8695 0.4203 0.083 Uiso 1 1 calc R . .
H35C H 1.0573 0.9720 0.4014 0.083 Uiso 1 1 calc R . .
