#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100497.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_4100497
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0518171
_journal_year                    2005
_chemical_formula_sum            'C40 H32 N2 O'
_chemical_formula_weight         556.68
_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                97.780(6)
_cell_angle_beta                 103.258(11)
_cell_angle_gamma                99.454(7)
_cell_formula_units_Z            2
_cell_length_a                   8.7697(9)
_cell_length_b                   9.8373(7)
_cell_length_c                   18.649(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1519.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.217
_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               4100497
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
O1 O 0.59025(17) 0.81879(14) 0.35133(7) 0.0543(4) Uani 1 1 d D . .
H1 H 0.590(4) 0.833(3) 0.4000(5) 0.099(10) Uiso 1 1 d D . .
C1 C 0.4833(2) 0.69692(19) 0.32497(10) 0.0447(4) Uani 1 1 d . . .
C2 C 0.4456(2) 0.63789(19) 0.24850(10) 0.0443(4) Uani 1 1 d . . .
C3 C 0.3614(2) 0.4998(2) 0.22839(11) 0.0509(4) Uani 1 1 d . . .
H3A H 0.3460 0.4538 0.1795 0.061 Uiso 1 1 calc R . .
C4 C 0.2994(3) 0.4274(2) 0.27751(13) 0.0592(5) Uani 1 1 d . . .
H4A H 0.2417 0.3359 0.2613 0.071 Uiso 1 1 calc R . .
C5 C 0.3240(3) 0.4923(2) 0.35020(12) 0.0589(5) Uani 1 1 d . . .
H5A H 0.2776 0.4464 0.3828 0.071 Uiso 1 1 calc R . .
C6 C 0.4180(2) 0.6263(2) 0.37561(11) 0.0502(4) Uani 1 1 d . . .
C7 C 0.4536(2) 0.6888(2) 0.45452(11) 0.0562(5) Uani 1 1 d . . .
H7A H 0.4068 0.6397 0.4859 0.067 Uiso 1 1 calc R . .
N7 N 0.5452(2) 0.80705(19) 0.48242(9) 0.0574(4) Uani 1 1 d . . .
C8 C 0.5752(3) 0.8622(3) 0.56224(12) 0.0680(6) Uani 1 1 d . . .
H8A H 0.5365 0.7883 0.5871 0.082 Uiso 1 1 calc R . .
H8B H 0.5168 0.9366 0.5688 0.082 Uiso 1 1 calc R . .
C9 C 0.7498(3) 0.9178(2) 0.59744(11) 0.0571(5) Uani 1 1 d . . .
N10 N 0.8148(3) 0.8637(2) 0.65501(12) 0.0779(6) Uani 1 1 d . . .
C11 C 0.9703(4) 0.9113(4) 0.68664(17) 0.0960(10) Uani 1 1 d . . .
H11A H 1.0163 0.8743 0.7278 0.115 Uiso 1 1 calc R . .
C12 C 1.0665(4) 1.0087(3) 0.66390(15) 0.0891(9) Uani 1 1 d . . .
H12A H 1.1752 1.0359 0.6873 0.107 Uiso 1 1 calc R . .
C13 C 0.9980(4) 1.0651(4) 0.60562(19) 0.1022(10) Uani 1 1 d . . .
H13A H 1.0591 1.1337 0.5884 0.123 Uiso 1 1 calc R . .
C14 C 0.8376(4) 1.0205(3) 0.57202(18) 0.0960(9) Uani 1 1 d . . .
H14A H 0.7888 1.0596 0.5323 0.115 Uiso 1 1 calc R . .
C15 C 0.5186(2) 0.71064(18) 0.19353(9) 0.0423(4) Uani 1 1 d . . .
C16 C 0.6929(2) 0.68806(19) 0.20424(10) 0.0452(4) Uani 1 1 d . . .
C17 C 0.7667(2) 0.6108(2) 0.25352(11) 0.0566(5) Uani 1 1 d . . .
H17A H 0.7109 0.5657 0.2833 0.068 Uiso 1 1 calc R . .
C18 C 0.9241(3) 0.6014(3) 0.25805(14) 0.0699(6) Uani 1 1 d . . .
H18A H 0.9736 0.5491 0.2909 0.084 Uiso 1 1 calc R . .
C19 C 1.0084(3) 0.6682(3) 0.21489(14) 0.0736(6) Uani 1 1 d . . .
H19A H 1.1150 0.6626 0.2195 0.088 Uiso 1 1 calc R . .
C20 C 0.9352(3) 0.7439(3) 0.16444(13) 0.0652(6) Uani 1 1 d . . .
H20A H 0.9914 0.7881 0.1345 0.078 Uiso 1 1 calc R . .
C21 C 0.7770(2) 0.7528(2) 0.15932(11) 0.0515(4) Uani 1 1 d . . .
C22 C 0.5281(2) 0.87170(19) 0.20049(9) 0.0451(4) Uani 1 1 d . . .
C23 C 0.4483(2) 0.9524(2) 0.23915(11) 0.0536(5) Uani 1 1 d . . .
H23A H 0.3810 0.9114 0.2656 0.064 Uiso 1 1 calc R . .
C24 C 0.4690(3) 1.0956(2) 0.23840(12) 0.0676(6) Uani 1 1 d . . .
H24A H 0.4169 1.1504 0.2654 0.081 Uiso 1 1 calc R . .
C25 C 0.5656(3) 1.1565(2) 0.19816(13) 0.0726(6) Uani 1 1 d . . .
H25A H 0.5822 1.2528 0.1996 0.087 Uiso 1 1 calc R . .
C26 C 0.6384(3) 1.0749(2) 0.15543(12) 0.0633(5) Uani 1 1 d . . .
H26A H 0.7005 1.1153 0.1266 0.076 Uiso 1 1 calc R . .
C27 C 0.6180(2) 0.9328(2) 0.15604(10) 0.0513(4) Uani 1 1 d . . .
C28 C 0.4370(2) 0.6615(2) 0.10804(10) 0.0474(4) Uani 1 1 d . . .
C29 C 0.2869(2) 0.5815(2) 0.07356(11) 0.0554(5) Uani 1 1 d . . .
H29A H 0.2204 0.5481 0.1023 0.066 Uiso 1 1 calc R . .
C30 C 0.2348(3) 0.5507(3) -0.00418(12) 0.0662(6) Uani 1 1 d . . .
H30A H 0.1345 0.4945 -0.0270 0.079 Uiso 1 1 calc R . .
C31 C 0.3291(3) 0.6021(3) -0.04748(12) 0.0690(6) Uani 1 1 d . . .
H31A H 0.2949 0.5775 -0.0994 0.083 Uiso 1 1 calc R . .
C32 C 0.4753(3) 0.6905(2) -0.01398(11) 0.0610(5) Uani 1 1 d . . .
H32A H 0.5377 0.7288 -0.0433 0.073 Uiso 1 1 calc R . .
C33 C 0.5286(2) 0.7220(2) 0.06361(10) 0.0507(4) Uani 1 1 d . . .
C34 C 0.6782(2) 0.8281(2) 0.10694(11) 0.0535(5) Uani 1 1 d . . .
H34A H 0.7369 0.8720 0.0744 0.064 Uiso 1 1 calc R . .
C40 C 1.050(2) 1.2215(17) 0.0883(12) 0.150(7) Uani 0.308(8) 1 d PDU A -1
H40A H 1.0109 1.2905 0.0611 0.224 Uiso 0.308(8) 1 calc PR A -1
H40B H 1.1625 1.2515 0.1102 0.224 Uiso 0.308(8) 1 calc PR A -1
H40C H 0.9957 1.2103 0.1271 0.224 Uiso 0.308(8) 1 calc PR A -1
C41 C 1.1283(9) 0.9970(9) 0.0468(4) 0.075(3) Uani 0.308(8) 1 d PGDU A -1
H41A H 1.2174 1.0231 0.0876 0.090 Uiso 0.308(8) 1 calc PR A -1
C42 C 1.1061(13) 0.8721(9) -0.0027(6) 0.093(3) Uani 0.308(8) 1 d PGU A -1
H42A H 1.1803 0.8146 0.0050 0.111 Uiso 0.308(8) 1 calc PR A -1
C43 C 0.9728(15) 0.8331(9) -0.0638(5) 0.107(5) Uani 0.308(8) 1 d PGU A -1
H43A H 0.9580 0.7495 -0.0969 0.128 Uiso 0.308(8) 1 calc PR A -1
C44 C 0.8618(11) 0.9190(12) -0.0753(4) 0.108(4) Uani 0.308(8) 1 d PGU A -1
H44A H 0.7727 0.8930 -0.1161 0.129 Uiso 0.308(8) 1 calc PR A -1
C45 C 0.8840(10) 1.0440(11) -0.0258(6) 0.095(5) Uani 0.308(8) 1 d PGDU A -1
H45A H 0.8098 1.1015 -0.0335 0.114 Uiso 0.308(8) 1 calc PR A -1
C46 C 1.0173(10) 1.0829(7) 0.0353(5) 0.067(3) Uani 0.308(8) 1 d PGU A -1
C40' C 0.890(4) 0.852(4) -0.106(2) 0.145(11) Uiso 0.192(8) 1 d PDU A -2
H40D H 0.9339 0.7692 -0.1069 0.218 Uiso 0.192(8) 1 calc PR A -2
H40E H 0.9123 0.8986 -0.1461 0.218 Uiso 0.192(8) 1 calc PR A -2
H40F H 0.7762 0.8276 -0.1135 0.218 Uiso 0.192(8) 1 calc PR A -2
C41' C 0.895(2) 1.057(2) -0.0235(10) 0.095(8) Uiso 0.192(8) 1 d PGDU A -2
H41B H 0.7994 1.0687 -0.0532 0.114 Uiso 0.192(8) 1 calc PR A -2
C42' C 0.979(2) 1.1581(16) 0.0386(11) 0.093(6) Uiso 0.192(8) 1 d PGU A -2
H42B H 0.9393 1.2378 0.0505 0.112 Uiso 0.192(8) 1 calc PR A -2
C43' C 1.123(2) 1.1404(16) 0.0829(9) 0.096(6) Uiso 0.192(8) 1 d PGU A -2
H43B H 1.1789 1.2082 0.1245 0.116 Uiso 0.192(8) 1 calc PR A -2
C44' C 1.183(2) 1.0213(19) 0.0651(10) 0.101(6) Uiso 0.192(8) 1 d PGU A -2
H44B H 1.2785 1.0095 0.0948 0.121 Uiso 0.192(8) 1 calc PR A -2
C45' C 1.099(3) 0.9200(17) 0.0030(11) 0.079(6) Uiso 0.192(8) 1 d PGDU A -2
H45B H 1.1386 0.8403 -0.0089 0.094 Uiso 0.192(8) 1 calc PR A -2
C46' C 0.955(2) 0.9377(19) -0.0413(9) 0.082(6) Uiso 0.192(8) 1 d PGU A -2
C50 C 0.2139(17) 0.6529(15) 0.6178(7) 0.117(4) Uani 0.378(11) 1 d PDU B -1
H50A H 0.2470 0.7447 0.6077 0.175 Uiso 0.378(11) 1 calc PR B -1
H50B H 0.3041 0.6081 0.6272 0.175 Uiso 0.378(11) 1 calc PR B -1
H50C H 0.1717 0.6605 0.6611 0.175 Uiso 0.378(11) 1 calc PR B -1
C51 C 0.0929(13) 0.4289(11) 0.5271(8) 0.113(5) Uani 0.378(11) 1 d PGDU B -1
H51A H 0.1756 0.3901 0.5514 0.136 Uiso 0.378(11) 1 calc PR B -1
C52 C -0.0249(18) 0.3485(12) 0.4662(9) 0.114(4) Uani 0.378(11) 1 d PGU B -1
H52A H -0.0211 0.2559 0.4498 0.136 Uiso 0.378(11) 1 calc PR B -1
C53 C -0.1485(13) 0.4066(17) 0.4298(7) 0.128(6) Uani 0.378(11) 1 d PGU B -1
H53A H -0.2273 0.3528 0.3891 0.153 Uiso 0.378(11) 1 calc PR B -1
C54 C -0.1543(9) 0.5451(18) 0.4544(6) 0.093(4) Uani 0.378(11) 1 d PGU B -1
H54A H -0.2370 0.5839 0.4300 0.112 Uiso 0.378(11) 1 calc PR B -1
C55 C -0.0365(12) 0.6255(12) 0.5152(6) 0.088(3) Uani 0.378(11) 1 d PGDU B -1
H55A H -0.0404 0.7181 0.5316 0.106 Uiso 0.378(11) 1 calc PR B -1
C56 C 0.0871(9) 0.5674(10) 0.5516(6) 0.082(3) Uani 0.378(11) 1 d PGU B -1
C50' C -0.157(6) 0.304(5) 0.403(3) 0.126(12) Uiso 0.122(11) 1 d PDU B -2
H50D H -0.2121 0.2485 0.4319 0.189 Uiso 0.122(11) 1 calc PR B -2
H50E H -0.0970 0.2482 0.3788 0.189 Uiso 0.122(11) 1 calc PR B -2
H50F H -0.2327 0.3350 0.3668 0.189 Uiso 0.122(11) 1 calc PR B -2
C51' C -0.089(5) 0.561(3) 0.464(2) 0.118(9) Uiso 0.122(11) 1 d PGDU B -2
H51B H -0.1794 0.5731 0.4306 0.141 Uiso 0.122(11) 1 calc PR B -2
C52' C -0.003(5) 0.669(3) 0.523(3) 0.125(9) Uiso 0.122(11) 1 d PGU B -2
H52B H -0.0359 0.7545 0.5275 0.150 Uiso 0.122(11) 1 calc PR B -2
C53' C 0.132(4) 0.651(4) 0.5732(19) 0.107(8) Uiso 0.122(11) 1 d PGU B -2
H53B H 0.1894 0.7233 0.6120 0.128 Uiso 0.122(11) 1 calc PR B -2
C54' C 0.181(3) 0.523(4) 0.5657(18) 0.095(7) Uiso 0.122(11) 1 d PGU B -2
H54B H 0.2711 0.5106 0.5996 0.114 Uiso 0.122(11) 1 calc PR B -2
C55' C 0.095(5) 0.414(3) 0.508(2) 0.111(9) Uiso 0.122(11) 1 d PGDU B -2
H55B H 0.1276 0.3292 0.5027 0.133 Uiso 0.122(11) 1 calc PR B -2
C56' C -0.040(5) 0.433(3) 0.457(2) 0.123(9) Uiso 0.122(11) 1 d PGU B -2
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
O1 C1 1.349(2) . ?
C1 C2 1.406(3) . ?
C1 C6 1.413(2) . ?
C2 C3 1.392(3) . ?
C2 C15 1.524(2) . ?
C3 C4 1.385(3) . ?
C4 C5 1.370(3) . ?
C5 C6 1.392(3) . ?
C6 C7 1.457(3) . ?
C7 N7 1.268(3) . ?
N7 C8 1.461(3) . ?
C8 C9 1.497(3) . ?
C9 N10 1.317(3) . ?
C9 C14 1.371(3) . ?
N10 C11 1.331(4) . ?
C11 C12 1.349(4) . ?
C12 C13 1.350(5) . ?
C13 C14 1.372(5) . ?
C15 C16 1.552(2) . ?
C15 C22 1.559(2) . ?
C15 C28 1.563(2) . ?
C16 C17 1.385(3) . ?
C16 C21 1.388(3) . ?
C17 C18 1.383(3) . ?
C18 C19 1.372(4) . ?
C19 C20 1.386(4) . ?
C20 C21 1.387(3) . ?
C21 C34 1.508(3) . ?
C22 C23 1.377(3) . ?
C22 C27 1.397(3) . ?
C23 C24 1.393(3) . ?
C24 C25 1.374(4) . ?
C25 C26 1.385(3) . ?
C26 C27 1.381(3) . ?
C27 C34 1.524(3) . ?
C28 C29 1.378(3) . ?
C28 C33 1.403(3) . ?
C29 C30 1.391(3) . ?
C30 C31 1.368(4) . ?
C31 C32 1.382(3) . ?
C32 C33 1.389(3) . ?
C33 C34 1.516(3) . ?
C40 C46 1.515(16) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C40' C46' 1.32(4) . ?
C41' C42' 1.3900 . ?
C41' C46' 1.3900 . ?
C42' C43' 1.3900 . ?
C43' C44' 1.3900 . ?
C44' C45' 1.3900 . ?
C45' C46' 1.3900 . ?
C50 C56 1.501(14) . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C50' C56' 1.56(6) . ?
C51' C52' 1.3900 . ?
C51' C56' 1.3900 . ?
C52' C53' 1.3900 . ?
C53' C54' 1.3900 . ?
C54' C55' 1.3900 . ?
C55' C56' 1.3900 . ?
