#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100153.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_4100153
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042657g
_journal_year                    2005
_chemical_formula_moiety         'C35 H49 Mg1 N3'
_chemical_formula_sum            'C35 H49 Mg N3'
_chemical_formula_weight         536.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.499(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2470(2)
_cell_length_b                   17.1969(4)
_cell_length_c                   15.0233(3)
_cell_measurement_temperature    173(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     3114.29(11)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.143
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C35 H49 Mg1 N3'
_cod_database_code               4100153
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Mg Mg 0.73298(4) 0.17100(3) 0.21126(3) 0.01886(13) Uani 1 1 d . . .
N1 N 0.59520(9) 0.23497(7) 0.21419(8) 0.0199(3) Uani 1 1 d . . .
N2 N 0.72775(9) 0.12640(7) 0.34512(8) 0.0206(3) Uani 1 1 d . . .
N3 N 0.89978(9) 0.19211(7) 0.31447(8) 0.0195(3) Uani 1 1 d . . .
C1 C 0.57499(11) 0.22219(8) 0.29208(10) 0.0212(3) Uani 1 1 d . . .
C2 C 0.64265(11) 0.16891(8) 0.36447(10) 0.0219(3) Uani 1 1 d . . .
C3 C 0.64376(12) 0.15955(9) 0.45648(11) 0.0279(3) Uani 1 1 d . . .
H3 H 0.5795 0.1717 0.4669 0.033 Uiso 1 1 calc R . .
C4 C 0.73898(13) 0.13230(10) 0.53388(12) 0.0331(4) Uani 1 1 d . . .
H4 H 0.737 0.1134 0.5926 0.04 Uiso 1 1 calc R . .
C5 C 0.83712(13) 0.13421(9) 0.52084(11) 0.0296(4) Uani 1 1 d . . .
H5 H 0.9065 0.1292 0.5757 0.036 Uiso 1 1 calc R . .
C6 C 0.83379(11) 0.14342(8) 0.42784(10) 0.0222(3) Uani 1 1 d . . .
C7 C 0.91970(11) 0.17492(8) 0.40607(10) 0.0209(3) Uani 1 1 d . . .
C8 C 1.03099(12) 0.18960(10) 0.48990(11) 0.0305(4) Uani 1 1 d . . .
H8A H 1.0879 0.195 0.4645 0.046 Uiso 1 1 calc R . .
H8B H 1.0498 0.1458 0.5357 0.046 Uiso 1 1 calc R . .
H8C H 1.0275 0.2375 0.5238 0.046 Uiso 1 1 calc R . .
C9 C 0.48410(12) 0.26394(10) 0.30929(11) 0.0295(4) Uani 1 1 d . . .
H9A H 0.5171 0.3036 0.36 0.044 Uiso 1 1 calc R . .
H9B H 0.4429 0.2264 0.3305 0.044 Uiso 1 1 calc R . .
H9C H 0.4335 0.2889 0.2484 0.044 Uiso 1 1 calc R . .
C10 C 0.52802(11) 0.29059(8) 0.14294(10) 0.0201(3) Uani 1 1 d . . .
C11 C 0.43841(11) 0.26441(9) 0.05852(10) 0.0243(3) Uani 1 1 d . . .
C12 C 0.37418(12) 0.31985(10) -0.00944(11) 0.0301(4) Uani 1 1 d . . .
H12 H 0.3121 0.3034 -0.0662 0.036 Uiso 1 1 calc R . .
C13 C 0.39935(12) 0.39797(10) 0.00444(11) 0.0319(4) Uani 1 1 d . . .
H13 H 0.3547 0.4347 -0.0426 0.038 Uiso 1 1 calc R . .
C14 C 0.48951(12) 0.42290(9) 0.08683(11) 0.0267(3) Uani 1 1 d . . .
H14 H 0.5071 0.4767 0.0952 0.032 Uiso 1 1 calc R . .
C15 C 0.55461(11) 0.37007(8) 0.15746(10) 0.0216(3) Uani 1 1 d . . .
C16 C 0.40724(13) 0.17980(9) 0.04179(12) 0.0325(4) Uani 1 1 d . . .
H16A H 0.4751 0.1478 0.0727 0.039 Uiso 1 1 calc R . .
H16B H 0.3749 0.1691 -0.0294 0.039 Uiso 1 1 calc R . .
C17 C 0.32461(16) 0.15574(11) 0.08282(16) 0.0500(5) Uani 1 1 d . . .
H17A H 0.3071 0.1004 0.0698 0.075 Uiso 1 1 calc R . .
H17B H 0.2566 0.1864 0.0516 0.075 Uiso 1 1 calc R . .
H17C H 0.3568 0.1649 0.1536 0.075 Uiso 1 1 calc R . .
C18 C 0.65024(12) 0.39606(9) 0.25046(11) 0.0287(3) Uani 1 1 d . . .
H18A H 0.7123 0.3592 0.2644 0.034 Uiso 1 1 calc R . .
H18B H 0.6267 0.3918 0.3048 0.034 Uiso 1 1 calc R . .
C19 C 0.69414(13) 0.47775(10) 0.25149(13) 0.0347(4) Uani 1 1 d . . .
H19A H 0.7556 0.4878 0.3151 0.052 Uiso 1 1 calc R . .
H19B H 0.6347 0.5155 0.2404 0.052 Uiso 1 1 calc R . .
H19C H 0.7205 0.4827 0.1997 0.052 Uiso 1 1 calc R . .
C20 C 0.98872(11) 0.22309(8) 0.29400(10) 0.0208(3) Uani 1 1 d . . .
C21 C 1.01475(11) 0.30242(9) 0.30606(10) 0.0248(3) Uani 1 1 d . . .
C22 C 1.10081(12) 0.32946(10) 0.28347(12) 0.0322(4) Uani 1 1 d . . .
H22 H 1.1197 0.3831 0.2916 0.039 Uiso 1 1 calc R . .
C23 C 1.15884(12) 0.27995(10) 0.24966(12) 0.0341(4) Uani 1 1 d . . .
H23 H 1.2174 0.2994 0.2351 0.041 Uiso 1 1 calc R . .
C24 C 1.13156(12) 0.20209(10) 0.23701(11) 0.0312(4) Uani 1 1 d . . .
H24 H 1.1714 0.1683 0.213 0.037 Uiso 1 1 calc R . .
C25 C 1.04665(11) 0.17209(9) 0.25876(10) 0.0248(3) Uani 1 1 d . . .
C26 C 0.95172(13) 0.35892(9) 0.34144(12) 0.0319(4) Uani 1 1 d . . .
H26A H 0.8979 0.3291 0.3581 0.038 Uiso 1 1 calc R . .
H26B H 0.9087 0.3944 0.2869 0.038 Uiso 1 1 calc R . .
C27 C 1.02256(16) 0.40775(11) 0.42944(15) 0.0500(5) Uani 1 1 d . . .
H27A H 0.9747 0.4423 0.4468 0.075 Uiso 1 1 calc R . .
H27B H 1.0748 0.4389 0.4135 0.075 Uiso 1 1 calc R . .
H27C H 1.0639 0.3735 0.4848 0.075 Uiso 1 1 calc R . .
C28 C 1.02127(13) 0.08643(9) 0.24706(12) 0.0316(4) Uani 1 1 d . . .
H28A H 1.0453 0.0652 0.1977 0.038 Uiso 1 1 calc R . .
H28B H 0.94 0.0792 0.2219 0.038 Uiso 1 1 calc R . .
C29 C 1.07723(14) 0.04011(10) 0.34158(13) 0.0402(4) Uani 1 1 d . . .
H29A H 1.0572 -0.0149 0.3287 0.06 Uiso 1 1 calc R . .
H29B H 1.0525 0.0597 0.3905 0.06 Uiso 1 1 calc R . .
H29C H 1.1579 0.0457 0.3663 0.06 Uiso 1 1 calc R . .
C30 C 0.70260(12) 0.03980(9) 0.33720(12) 0.0284(3) Uani 1 1 d . . .
H30 H 0.6949 0.0224 0.3976 0.034 Uiso 1 1 calc R . .
C31 C 0.79625(15) -0.00516(10) 0.32821(16) 0.0447(5) Uani 1 1 d . . .
H31A H 0.8656 0.0051 0.3855 0.067 Uiso 1 1 calc R . .
H31B H 0.804 0.0112 0.2689 0.067 Uiso 1 1 calc R . .
H31C H 0.7797 -0.0609 0.3244 0.067 Uiso 1 1 calc R . .
C32 C 0.59395(14) 0.02518(10) 0.24935(13) 0.0377(4) Uani 1 1 d . . .
H32A H 0.5345 0.0547 0.2566 0.057 Uiso 1 1 calc R . .
H32B H 0.5764 -0.0304 0.245 0.057 Uiso 1 1 calc R . .
H32C H 0.6007 0.0419 0.1897 0.057 Uiso 1 1 calc R . .
C33 C 0.70512(12) 0.13391(9) 0.06572(11) 0.0290(3) Uani 1 1 d . . .
H33 H 0.6421 0.1676 0.0231 0.035 Uiso 1 1 calc R . .
C34 C 0.6639(2) 0.05265(12) 0.02978(15) 0.0583(6) Uani 1 1 d . . .
H34A H 0.6046 0.0387 0.0498 0.087 Uiso 1 1 calc R . .
H34B H 0.7252 0.0156 0.0581 0.087 Uiso 1 1 calc R . .
H34C H 0.6351 0.0512 -0.0417 0.087 Uiso 1 1 calc R . .
C35 C 0.79710(14) 0.15498(11) 0.03355(12) 0.0375(4) Uani 1 1 d . . .
H35A H 0.8241 0.2076 0.0562 0.056 Uiso 1 1 calc R . .
H35B H 0.7678 0.1531 -0.038 0.056 Uiso 1 1 calc R . .
H35C H 0.8583 0.1178 0.0618 0.056 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
Mg N3 2.1393(12) . ?
Mg N1 2.1472(12) . ?
Mg C33 2.1574(15) . ?
Mg N2 2.1801(12) . ?
N1 C1 1.3226(18) . ?
N1 C10 1.4361(17) . ?
N2 C6 1.4681(18) . ?
N2 C2 1.4703(17) . ?
N2 C30 1.5199(18) . ?
N3 C7 1.3227(18) . ?
N3 C20 1.4379(17) . ?
C1 C2 1.420(2) . ?
C1 C9 1.5133(19) . ?
C2 C3 1.386(2) . ?
C3 C4 1.395(2) . ?
C4 C5 1.393(2) . ?
C5 C6 1.388(2) . ?
C6 C7 1.416(2) . ?
C7 C8 1.511(2) . ?
C10 C11 1.404(2) . ?
C10 C15 1.406(2) . ?
C11 C12 1.398(2) . ?
C11 C16 1.505(2) . ?
C12 C13 1.379(2) . ?
C13 C14 1.384(2) . ?
C14 C15 1.391(2) . ?
C15 C18 1.513(2) . ?
C16 C17 1.520(2) . ?
C18 C19 1.518(2) . ?
C20 C21 1.400(2) . ?
C20 C25 1.406(2) . ?
C21 C22 1.397(2) . ?
C21 C26 1.514(2) . ?
C22 C23 1.378(2) . ?
C23 C24 1.379(2) . ?
C24 C25 1.394(2) . ?
C25 C28 1.505(2) . ?
C26 C27 1.518(2) . ?
C28 C29 1.526(2) . ?
C30 C31 1.515(2) . ?
C30 C32 1.517(2) . ?
C33 C34 1.516(2) . ?
C33 C35 1.529(2) . ?
