#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101098.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_4101098
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057967t
_journal_year                    2006
_chemical_formula_sum            'C37 H56 In N3'
_chemical_formula_weight         657.67
_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                107.14(3)
_cell_angle_beta                 95.00(3)
_cell_angle_gamma                97.81(3)
_cell_formula_units_Z            2
_cell_length_a                   9.787(2)
_cell_length_b                   10.556(2)
_cell_length_c                   17.863(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1731.3(6)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.262
_cod_database_code               4101098
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
In1 In 0.547205(15) 0.334525(18) 0.304093(9) 0.02698(7) Uani 1 1 d . . .
N1 N 0.32707(17) 0.26389(18) 0.32770(10) 0.0171(4) Uani 1 1 d . . .
C1 C 0.2610(2) 0.2931(2) 0.26723(12) 0.0158(4) Uani 1 1 d . . .
N2 N 0.35141(18) 0.34872(18) 0.22815(10) 0.0178(4) Uani 1 1 d . . .
C2 C 0.2793(2) 0.2680(2) 0.40097(12) 0.0177(4) Uani 1 1 d . . .
N3 N 0.11817(17) 0.26839(18) 0.24715(11) 0.0181(4) Uani 1 1 d . . .
C3 C 0.2477(2) 0.3886(2) 0.45180(12) 0.0180(4) Uani 1 1 d . . .
C4 C 0.2149(2) 0.3889(2) 0.52614(13) 0.0228(5) Uani 1 1 d . . .
H4 H 0.1926 0.4686 0.5606 0.027 Uiso 1 1 calc R . .
C5 C 0.2137(2) 0.2771(3) 0.55132(14) 0.0287(5) Uani 1 1 d . . .
H5 H 0.1906 0.2800 0.6023 0.034 Uiso 1 1 calc R . .
C6 C 0.2465(2) 0.1604(3) 0.50140(14) 0.0276(5) Uani 1 1 d . . .
H6 H 0.2462 0.0835 0.5188 0.033 Uiso 1 1 calc R . .
C7 C 0.2799(2) 0.1539(2) 0.42640(13) 0.0208(5) Uani 1 1 d . . .
C8 C 0.2557(2) 0.5156(2) 0.42764(13) 0.0203(5) Uani 1 1 d . . .
H8 H 0.2290 0.4874 0.3690 0.024 Uiso 1 1 calc R . .
C9 C 0.1562(3) 0.6075(3) 0.46538(16) 0.0323(6) Uani 1 1 d . . .
H9A H 0.0629 0.5547 0.4582 0.049 Uiso 1 1 calc R . .
H9B H 0.1530 0.6781 0.4402 0.049 Uiso 1 1 calc R . .
H9C H 0.1889 0.6486 0.5220 0.049 Uiso 1 1 calc R . .
C10 C 0.4037(2) 0.5957(2) 0.44634(16) 0.0303(5) Uani 1 1 d . . .
H10A H 0.4316 0.6277 0.5037 0.045 Uiso 1 1 calc R . .
H10B H 0.4066 0.6728 0.4262 0.045 Uiso 1 1 calc R . .
H10C H 0.4677 0.5378 0.4211 0.045 Uiso 1 1 calc R . .
C11 C 0.3211(3) 0.0272(2) 0.37340(14) 0.0266(5) Uani 1 1 d . . .
H11 H 0.2956 0.0238 0.3173 0.032 Uiso 1 1 calc R . .
C12 C 0.4786(3) 0.0336(3) 0.38731(17) 0.0373(6) Uani 1 1 d . . .
H12A H 0.5258 0.1125 0.3759 0.056 Uiso 1 1 calc R . .
H12B H 0.5038 -0.0481 0.3524 0.056 Uiso 1 1 calc R . .
H12C H 0.5071 0.0405 0.4425 0.056 Uiso 1 1 calc R . .
C13 C 0.2465(3) -0.1026(3) 0.38369(17) 0.0378(6) Uani 1 1 d . . .
H13A H 0.2753 -0.1053 0.4371 0.057 Uiso 1 1 calc R . .
H13B H 0.2707 -0.1803 0.3446 0.057 Uiso 1 1 calc R . .
H13C H 0.1456 -0.1053 0.3759 0.057 Uiso 1 1 calc R . .
C14 C 0.3355(2) 0.3362(2) 0.14670(12) 0.0200(4) Uani 1 1 d . . .
C15 C 0.3514(2) 0.4553(2) 0.12523(13) 0.0232(5) Uani 1 1 d . . .
C16 C 0.3499(3) 0.4453(3) 0.04580(15) 0.0313(6) Uani 1 1 d . . .
H16 H 0.3609 0.5249 0.0309 0.038 Uiso 1 1 calc R . .
C17 C 0.3327(3) 0.3214(3) -0.01192(15) 0.0366(6) Uani 1 1 d . . .
H17 H 0.3312 0.3164 -0.0660 0.044 Uiso 1 1 calc R . .
C18 C 0.3179(3) 0.2049(3) 0.00927(14) 0.0325(6) Uani 1 1 d . . .
H18 H 0.3059 0.1203 -0.0307 0.039 Uiso 1 1 calc R . .
C19 C 0.3202(2) 0.2093(2) 0.08832(13) 0.0238(5) Uani 1 1 d . . .
C20 C 0.3746(3) 0.5914(2) 0.18861(15) 0.0288(5) Uani 1 1 d . . .
H20 H 0.3220 0.5805 0.2325 0.035 Uiso 1 1 calc R . .
C21 C 0.3200(3) 0.7010(3) 0.16028(18) 0.0439(7) Uani 1 1 d . . .
H21A H 0.3320 0.7843 0.2047 0.066 Uiso 1 1 calc R . .
H21B H 0.2211 0.6718 0.1394 0.066 Uiso 1 1 calc R . .
H21C H 0.3721 0.7171 0.1186 0.066 Uiso 1 1 calc R . .
C22 C 0.5282(3) 0.6364(3) 0.22299(17) 0.0412(7) Uani 1 1 d . . .
H22A H 0.5610 0.5669 0.2426 0.062 Uiso 1 1 calc R . .
H22B H 0.5395 0.7206 0.2666 0.062 Uiso 1 1 calc R . .
H22C H 0.5827 0.6505 0.1818 0.062 Uiso 1 1 calc R . .
C23 C 0.3171(3) 0.0807(2) 0.11051(14) 0.0286(5) Uani 1 1 d . . .
H23 H 0.2792 0.0952 0.1620 0.034 Uiso 1 1 calc R . .
C24 C 0.4650(3) 0.0516(3) 0.12235(17) 0.0397(7) Uani 1 1 d . . .
H24A H 0.5034 0.0339 0.0721 0.060 Uiso 1 1 calc R . .
H24B H 0.4630 -0.0273 0.1408 0.060 Uiso 1 1 calc R . .
H24C H 0.5235 0.1295 0.1618 0.060 Uiso 1 1 calc R . .
C25 C 0.2254(3) -0.0418(3) 0.04997(17) 0.0410(7) Uani 1 1 d . . .
H25A H 0.2697 -0.0682 0.0019 0.061 Uiso 1 1 calc R . .
H25B H 0.1342 -0.0193 0.0371 0.061 Uiso 1 1 calc R . .
H25C H 0.2135 -0.1166 0.0722 0.061 Uiso 1 1 calc R . .
C26 C 0.0363(2) 0.1574(2) 0.26788(13) 0.0213(5) Uani 1 1 d . . .
H26 H 0.1066 0.1159 0.2923 0.026 Uiso 1 1 calc R . .
C27 C -0.0433(3) 0.0437(3) 0.19648(15) 0.0347(6) Uani 1 1 d . . .
H27A H 0.0183 0.0183 0.1553 0.042 Uiso 1 1 calc R . .
H27B H -0.1239 0.0740 0.1737 0.042 Uiso 1 1 calc R . .
C28 C -0.0937(3) -0.0778(3) 0.22330(17) 0.0411(7) Uani 1 1 d . . .
H28A H -0.1449 -0.1520 0.1773 0.049 Uiso 1 1 calc R . .
H28B H -0.0124 -0.1096 0.2443 0.049 Uiso 1 1 calc R . .
C29 C -0.1882(3) -0.0420(3) 0.28674(18) 0.0422(7) Uani 1 1 d . . .
H29A H -0.2144 -0.1204 0.3054 0.051 Uiso 1 1 calc R . .
H29B H -0.2745 -0.0200 0.2641 0.051 Uiso 1 1 calc R . .
C30 C -0.1157(3) 0.0780(3) 0.35651(16) 0.0349(6) Uani 1 1 d . . .
H30A H -0.1820 0.1042 0.3948 0.042 Uiso 1 1 calc R . .
H30B H -0.0369 0.0515 0.3836 0.042 Uiso 1 1 calc R . .
C31 C -0.0618(2) 0.1982(2) 0.33000(15) 0.0281(5) Uani 1 1 d . . .
H31A H -0.0114 0.2725 0.3761 0.034 Uiso 1 1 calc R . .
H31B H -0.1410 0.2304 0.3073 0.034 Uiso 1 1 calc R . .
C32 C 0.0553(2) 0.3556(2) 0.20696(13) 0.0214(5) Uani 1 1 d . . .
H32 H 0.1349 0.4224 0.2029 0.026 Uiso 1 1 calc R . .
C33 C -0.0168(3) 0.2872(3) 0.12227(15) 0.0325(6) Uani 1 1 d . . .
H33A H 0.0441 0.2303 0.0913 0.039 Uiso 1 1 calc R . .
H33B H -0.1045 0.2286 0.1227 0.039 Uiso 1 1 calc R . .
C34 C -0.0481(3) 0.3936(3) 0.08396(16) 0.0407(7) Uani 1 1 d . . .
H34A H 0.0405 0.4479 0.0804 0.049 Uiso 1 1 calc R . .
H34B H -0.0965 0.3486 0.0296 0.049 Uiso 1 1 calc R . .
C35 C -0.1386(3) 0.4859(3) 0.13121(18) 0.0457(8) Uani 1 1 d . . .
H35A H -0.1497 0.5585 0.1077 0.055 Uiso 1 1 calc R . .
H35B H -0.2321 0.4339 0.1283 0.055 Uiso 1 1 calc R . .
C36 C -0.0742(3) 0.5477(3) 0.21741(17) 0.0391(7) Uani 1 1 d . . .
H36A H -0.1390 0.6004 0.2475 0.047 Uiso 1 1 calc R . .
H36B H 0.0131 0.6099 0.2208 0.047 Uiso 1 1 calc R . .
C37 C -0.0429(3) 0.4394(3) 0.25446(15) 0.0301(5) Uani 1 1 d . . .
H37A H -0.1306 0.3803 0.2544 0.036 Uiso 1 1 calc R . .
H37B H 0.0011 0.4822 0.3099 0.036 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
In1 N2 2.2978(18) . ?
In1 N1 2.2985(18) . ?
N1 C1 1.345(3) . ?
N1 C2 1.419(3) . ?
C1 N2 1.351(3) . ?
C1 N3 1.382(3) . ?
N2 C14 1.414(3) . ?
C2 C7 1.407(3) . ?
C2 C3 1.419(3) . ?
N3 C26 1.484(3) . ?
N3 C32 1.486(3) . ?
C3 C4 1.392(3) . ?
C3 C8 1.519(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.387(3) . ?
C6 C7 1.391(3) . ?
C7 C11 1.521(3) . ?
C8 C9 1.526(3) . ?
C8 C10 1.530(3) . ?
C11 C12 1.529(3) . ?
C11 C13 1.532(4) . ?
C14 C15 1.412(3) . ?
C14 C19 1.414(3) . ?
C15 C16 1.390(3) . ?
C15 C20 1.518(3) . ?
C16 C17 1.385(4) . ?
C17 C18 1.383(4) . ?
C18 C19 1.397(3) . ?
C19 C23 1.519(3) . ?
C20 C22 1.529(4) . ?
C20 C21 1.532(4) . ?
C23 C25 1.530(4) . ?
C23 C24 1.530(4) . ?
C26 C27 1.531(3) . ?
C26 C31 1.534(3) . ?
C27 C28 1.533(4) . ?
C28 C29 1.519(4) . ?
C29 C30 1.527(4) . ?
C30 C31 1.527(4) . ?
C32 C33 1.529(3) . ?
C32 C37 1.535(3) . ?
C33 C34 1.528(4) . ?
C34 C35 1.526(4) . ?
C35 C36 1.523(4) . ?
C36 C37 1.532(4) . ?
