#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/04/4300449.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_4300449
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051290t
_journal_year                    2006
_chemical_formula_moiety         'C28 H46 N6'
_chemical_formula_sum            'C28 H46 N6'
_chemical_formula_weight         466.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.571(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.221(2)
_cell_length_b                   14.921(2)
_cell_length_c                   18.382(2)
_cell_measurement_temperature    296.1
_cell_volume                     2949.9(7)
_exptl_crystal_density_diffrn    1.051
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300449
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-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
N11 N 0.4163(3) 0.5564(2) 0.7144(2) 0.0495(10) Uani 1.00 1 d . . .
N12 N 0.4881(3) 0.4855(2) 0.7490(2) 0.0440(10) Uani 1.00 1 d . . .
N21 N 0.2983(3) 0.5114(2) 0.8499(2) 0.0522(10) Uani 1.00 1 d . . .
N22 N 0.4242(3) 0.5138(2) 0.8610(2) 0.0430(9) Uani 1.00 1 d . . .
N31 N 0.5149(3) 0.3009(2) 0.8644(2) 0.0585(11) Uani 1.00 1 d . . .
N32 N 0.4363(3) 0.3617(2) 0.8175(2) 0.0461(10) Uani 1.00 1 d . . .
C1 C 0.4844(3) 0.4521(2) 0.8228(2) 0.0433(11) Uani 1.00 1 d . . .
C11 C 0.3445(7) 0.6138(4) 0.5215(3) 0.183(3) Uani 1.00 1 d . . .
C12 C 0.4957(6) 0.7202(4) 0.6039(4) 0.163(3) Uani 1.00 1 d . . .
C13 C 0.3996(4) 0.6476(3) 0.6007(2) 0.074(2) Uani 1.00 1 d . . .
C14 C 0.4554(4) 0.5736(3) 0.6536(2) 0.0534(13) Uani 1.00 1 d . . .
C15 C 0.5513(4) 0.5143(3) 0.6502(2) 0.062(1) Uani 1.00 1 d . . .
C16 C 0.5725(3) 0.4596(3) 0.7121(2) 0.0523(13) Uani 1.00 1 d . . .
C17 C 0.6622(4) 0.3838(3) 0.7374(3) 0.065(2) Uani 1.00 1 d . . .
C18 C 0.6120(5) 0.2966(3) 0.6978(3) 0.109(2) Uani 1.00 1 d . . .
C19 C 0.7858(4) 0.4060(4) 0.7219(4) 0.131(3) Uani 1.00 1 d . . .
C21 C 0.0613(5) 0.5187(5) 0.8740(4) 0.170(3) Uani 1.00 1 d . . .
C22 C 0.1424(5) 0.6297(4) 0.9738(3) 0.129(3) Uani 1.00 1 d . . .
C23 C 0.1464(4) 0.5930(3) 0.8985(3) 0.078(2) Uani 1.00 1 d . . .
C24 C 0.2781(4) 0.5745(3) 0.8966(2) 0.0489(13) Uani 1.00 1 d . . .
C25 C 0.3875(4) 0.6161(2) 0.9360(2) 0.0521(13) Uani 1.00 1 d . . .
C26 C 0.4815(3) 0.5776(2) 0.9129(2) 0.0433(11) Uani 1.00 1 d . . .
C27 C 0.6182(4) 0.5954(3) 0.9350(2) 0.0533(13) Uani 1.00 1 d . . .
C28 C 0.6635(4) 0.6381(3) 0.8723(2) 0.082(2) Uani 1.00 1 d . . .
C29 C 0.6566(4) 0.6542(3) 1.0053(2) 0.083(2) Uani 1.00 1 d . . .
C31 C 0.4573(8) 0.0743(6) 0.8933(8) 0.383(7) Uani 1.00 1 d . . .
C32 C 0.6472(8) 0.1356(5) 0.8986(5) 0.220(5) Uani 1.00 1 d . . .
C33 C 0.5187(7) 0.1409(4) 0.8888(4) 0.125(3) Uani 1.00 1 d . . .
C34 C 0.4574(4) 0.2231(3) 0.8482(3) 0.064(2) Uani 1.00 1 d . . .
C35 C 0.3454(4) 0.2331(3) 0.7919(3) 0.064(2) Uani 1.00 1 d . . .
C36 C 0.3326(4) 0.3217(3) 0.7718(2) 0.0501(13) Uani 1.00 1 d . . .
C37 C 0.2344(4) 0.3696(3) 0.7135(2) 0.060(1) Uani 1.00 1 d . . .
C38 C 0.2513(4) 0.3586(3) 0.6335(2) 0.086(2) Uani 1.00 1 d . . .
C39 C 0.1056(4) 0.3361(4) 0.7147(3) 0.109(2) Uani 1.00 1 d . . .
H1 H 0.5684 0.4488 0.8532 0.053 Uiso 1.00 1 c R . .
H2 H 0.3084 0.6617 0.4885 0.213 Uiso 1.00 1 c R . .
H3 H 0.4078 0.5863 0.5042 0.213 Uiso 1.00 1 c R . .
H4 H 0.2822 0.5708 0.5219 0.213 Uiso 1.00 1 c R . .
H5 H 0.5271 0.7407 0.6547 0.210 Uiso 1.00 1 c R . .
H6 H 0.5614 0.6944 0.5878 0.210 Uiso 1.00 1 c R . .
H7 H 0.4612 0.7692 0.5718 0.210 Uiso 1.00 1 c R . .
H8 H 0.3352 0.6735 0.6180 0.093 Uiso 1.00 1 c R . .
H9 H 0.5938 0.5125 0.6123 0.079 Uiso 1.00 1 c R . .
H10 H 0.6784 0.3753 0.7905 0.083 Uiso 1.00 1 c R . .
H11 H 0.5363 0.2803 0.7078 0.137 Uiso 1.00 1 c R . .
H12 H 0.5968 0.3079 0.6451 0.137 Uiso 1.00 1 c R . .
H13 H 0.6704 0.2492 0.7127 0.137 Uiso 1.00 1 c R . .
H14 H 0.8456 0.3595 0.7373 0.162 Uiso 1.00 1 c R . .
H15 H 0.7659 0.4137 0.6685 0.162 Uiso 1.00 1 c R . .
H16 H 0.8189 0.4603 0.7465 0.162 Uiso 1.00 1 c R . .
H17 H -0.0210 0.5364 0.8717 0.213 Uiso 1.00 1 c R . .
H18 H 0.0631 0.4967 0.8258 0.213 Uiso 1.00 1 c R . .
H19 H 0.0877 0.4729 0.9110 0.213 Uiso 1.00 1 c R . .
H20 H 0.1694 0.5845 1.0112 0.163 Uiso 1.00 1 c R . .
H21 H 0.1972 0.6796 0.9860 0.163 Uiso 1.00 1 c R . .
H22 H 0.0607 0.6482 0.9722 0.163 Uiso 1.00 1 c R . .
H23 H 0.1153 0.6386 0.8620 0.098 Uiso 1.00 1 c R . .
H24 H 0.3971 0.6622 0.9728 0.065 Uiso 1.00 1 c R . .
H25 H 0.6603 0.5396 0.9465 0.064 Uiso 1.00 1 c R . .
H26 H 0.7508 0.6480 0.8887 0.100 Uiso 1.00 1 c R . .
H27 H 0.6434 0.6013 0.8283 0.101 Uiso 1.00 1 c R . .
H28 H 0.6217 0.6939 0.8608 0.101 Uiso 1.00 1 c R . .
H29 H 0.7439 0.6639 1.0203 0.098 Uiso 1.00 1 c R . .
H30 H 0.6149 0.7101 0.9941 0.098 Uiso 1.00 1 c R . .
H31 H 0.6333 0.6257 1.0454 0.098 Uiso 1.00 1 c R . .
H32 H 0.3994 0.0930 0.9192 0.418 Uiso 1.00 1 c R . .
H33 H 0.4138 0.0533 0.8441 0.418 Uiso 1.00 1 c R . .
H34 H 0.5075 0.0274 0.9210 0.418 Uiso 1.00 1 c R . .
H35 H 0.6866 0.1170 0.9492 0.281 Uiso 1.00 1 c R . .
H36 H 0.6655 0.0941 0.8641 0.281 Uiso 1.00 1 c R . .
H37 H 0.6769 0.1933 0.8905 0.281 Uiso 1.00 1 c R . .
H38 H 0.5243 0.1644 0.9377 0.161 Uiso 1.00 1 c R . .
H39 H 0.2877 0.1871 0.7703 0.080 Uiso 1.00 1 c R . .
H40 H 0.2402 0.4316 0.7258 0.071 Uiso 1.00 1 c R . .
H41 H 0.2450 0.2967 0.6208 0.099 Uiso 1.00 1 c R . .
H42 H 0.1889 0.3909 0.5972 0.099 Uiso 1.00 1 c R . .
H43 H 0.3310 0.3801 0.6335 0.099 Uiso 1.00 1 c R . .
H44 H 0.0974 0.3439 0.7643 0.129 Uiso 1.00 1 c R . .
H45 H 0.0415 0.3682 0.6794 0.129 Uiso 1.00 1 c R . .
H46 H 0.0992 0.2742 0.7020 0.129 Uiso 1.00 1 c R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N11 N12 1.371(4) ? . .
N11 C14 1.337(5) ? . .
N12 C1 1.457(5) ? . .
N12 C16 1.370(5) ? . .
N21 N22 1.369(4) ? . .
N21 C24 1.335(5) ? . .
N22 C1 1.438(5) ? . .
N22 C26 1.371(4) ? . .
N31 N32 1.382(4) ? . .
N31 C34 1.320(5) ? . .
N32 C1 1.446(5) ? . .
N32 C36 1.362(5) ? . .
C11 C13 1.498(6) ? . .
C12 C13 1.518(8) ? . .
C13 C14 1.486(6) ? . .
C14 C15 1.408(6) ? . .
C15 C16 1.364(6) ? . .
C16 C17 1.497(5) ? . .
C17 C18 1.518(6) ? . .
C17 C19 1.529(7) ? . .
C21 C23 1.448(8) ? . .
C22 C23 1.501(8) ? . .
C23 C24 1.514(6) ? . .
C24 C25 1.383(5) ? . .
C25 C26 1.371(6) ? . .
C26 C27 1.494(5) ? . .
C27 C28 1.526(6) ? . .
C27 C29 1.519(6) ? . .
C31 C33 1.23(1) ? . .
C32 C33 1.40(1) ? . .
C33 C34 1.497(7) ? . .
C34 C35 1.390(6) ? . .
C35 C36 1.369(6) ? . .
C36 C37 1.484(5) ? . .
C37 C38 1.544(6) ? . .
C37 C39 1.536(6) ? . .
C1 H1 0.9500 ? . .
C11 H2 0.9500 ? . .
C11 H3 0.9500 ? . .
C11 H4 0.9500 ? . .
C12 H5 0.9500 ? . .
C12 H6 0.9500 ? . .
C12 H7 0.9500 ? . .
C13 H8 0.9500 ? . .
C15 H9 0.9500 ? . .
C17 H10 0.9500 ? . .
C18 H11 0.9500 ? . .
C18 H12 0.9500 ? . .
C18 H13 0.9500 ? . .
C19 H14 0.9500 ? . .
C19 H15 0.9501 ? . .
C19 H16 0.9499 ? . .
C21 H17 0.9499 ? . .
C21 H18 0.9501 ? . .
C21 H19 0.9501 ? . .
C22 H20 0.9499 ? . .
C22 H21 0.9500 ? . .
C22 H22 0.9500 ? . .
C23 H23 0.9501 ? . .
C25 H24 0.9500 ? . .
C27 H25 0.9500 ? . .
C28 H26 0.9500 ? . .
C28 H27 0.9500 ? . .
C28 H28 0.9500 ? . .
C29 H29 0.9500 ? . .
C29 H30 0.9499 ? . .
C29 H31 0.9500 ? . .
C31 H32 0.9500 ? . .
C31 H33 0.9500 ? . .
C31 H34 0.9500 ? . .
C32 H35 0.9500 ? . .
C32 H36 0.9500 ? . .
C32 H37 0.9500 ? . .
C33 H38 0.9500 ? . .
C35 H39 0.9500 ? . .
C37 H40 0.9500 ? . .
C38 H41 0.9500 ? . .
C38 H42 0.9500 ? . .
C38 H43 0.9500 ? . .
C39 H44 0.9500 ? . .
C39 H45 0.9500 ? . .
C39 H46 0.9500 ? . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 11404313
