#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100152.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_4100152
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042657g
_journal_year                    2005
_chemical_formula_moiety         'C31 H41 Mg1 N3'
_chemical_formula_sum            'C31 H41 Mg N3'
_chemical_formula_weight         479.98
_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                 98.530(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2515(2)
_cell_length_b                   13.4228(2)
_cell_length_c                   20.9001(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2844.12(8)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.121
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C31 H41 Mg1 N3'
_cod_database_code               4100152
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 0.24089(6) 0.80684(4) 0.34519(3) 0.03032(18) Uani 1 1 d . . .
N1 N 0.40949(15) 0.89329(11) 0.33642(8) 0.0325(4) Uani 1 1 d . A .
N2 N 0.19606(15) 0.74626(12) 0.43361(7) 0.0320(4) Uani 1 1 d . A .
N3 N 0.19599(15) 0.94023(11) 0.39412(7) 0.0313(4) Uani 1 1 d . A .
C1 C 0.31151(19) 1.00587(14) 0.40166(11) 0.0383(5) Uani 1 1 d . . .
C2 C 0.3098(2) 1.08504(17) 0.44424(13) 0.0534(6) Uani 1 1 d . A .
H2 H 0.3674 1.14 0.4421 0.064 Uiso 1 1 calc R . .
C3 C 0.2243(2) 1.08449(18) 0.49011(13) 0.0580(7) Uani 1 1 d . . .
H3 H 0.2061 1.1435 0.5123 0.07 Uiso 1 1 calc R A .
C4 C 0.1667(2) 0.99397(17) 0.50205(11) 0.0473(6) Uani 1 1 d . A .
H4 H 0.125 0.986 0.5394 0.057 Uiso 1 1 calc R . .
C5 C 0.17000(18) 0.91521(15) 0.45934(9) 0.0345(4) Uani 1 1 d . . .
C6 C 0.41681(19) 0.97863(14) 0.36791(10) 0.0360(5) Uani 1 1 d . A .
C7 C 0.5344(2) 1.04716(17) 0.37149(13) 0.0524(6) Uani 1 1 d . . .
H7A H 0.5961 1.0211 0.344 0.079 Uiso 1 1 calc R A .
H7B H 0.5786 1.0511 0.4163 0.079 Uiso 1 1 calc R . .
H7C H 0.5049 1.1137 0.3565 0.079 Uiso 1 1 calc R . .
C8 C 0.16250(18) 0.81270(15) 0.47461(9) 0.0350(5) Uani 1 1 d . A .
C9 C 0.1165(3) 0.7833(2) 0.53709(11) 0.0552(6) Uani 1 1 d . . .
H9A H 0.0929 0.7125 0.5355 0.083 Uiso 1 1 calc R A .
H9B H 0.0393 0.8232 0.5432 0.083 Uiso 1 1 calc R . .
H9C H 0.1875 0.795 0.5732 0.083 Uiso 1 1 calc R . .
C10 C 0.50896(19) 0.86418(14) 0.29870(10) 0.0342(4) Uani 1 1 d . . .
C11 C 0.59277(19) 0.78518(14) 0.32067(10) 0.0350(4) Uani 1 1 d . A .
C12 C 0.6847(2) 0.75262(17) 0.28231(11) 0.0462(5) Uani 1 1 d . . .
H12 H 0.7426 0.6995 0.2971 0.055 Uiso 1 1 calc R A .
C13 C 0.6927(2) 0.7963(2) 0.22337(12) 0.0551(6) Uani 1 1 d . A .
H13 H 0.7563 0.7739 0.1979 0.066 Uiso 1 1 calc R . .
C14 C 0.6080(3) 0.8725(2) 0.20173(12) 0.0576(7) Uani 1 1 d . . .
H14 H 0.6136 0.9022 0.161 0.069 Uiso 1 1 calc R A .
C15 C 0.5142(2) 0.90740(17) 0.23803(11) 0.0470(5) Uani 1 1 d . A .
C16 C 0.5822(2) 0.73539(16) 0.38411(10) 0.0446(5) Uani 1 1 d . . .
H16A H 0.5834 0.7861 0.418 0.067 Uiso 1 1 calc R A .
H16B H 0.6569 0.6899 0.3954 0.067 Uiso 1 1 calc R . .
H16C H 0.4995 0.6977 0.3804 0.067 Uiso 1 1 calc R . .
C17 C 0.4193(3) 0.9881(2) 0.21162(13) 0.0692(8) Uani 1 1 d . . .
H17A H 0.4332 1.0048 0.1675 0.104 Uiso 1 1 calc R A .
H17B H 0.4342 1.0474 0.2391 0.104 Uiso 1 1 calc R . .
H17C H 0.3286 0.9646 0.2111 0.104 Uiso 1 1 calc R . .
C18 C 0.2010(2) 0.64257(15) 0.45137(10) 0.0358(5) Uani 1 1 d . . .
C19 C 0.3112(2) 0.60651(16) 0.49282(10) 0.0428(5) Uani 1 1 d . A .
C20 C 0.3192(2) 0.50439(18) 0.50447(13) 0.0559(6) Uani 1 1 d . . .
H20 H 0.3932 0.4784 0.5322 0.067 Uiso 1 1 calc R A .
C21 C 0.2227(3) 0.44062(19) 0.47680(14) 0.0639(7) Uani 1 1 d . A .
H21 H 0.2316 0.371 0.4844 0.077 Uiso 1 1 calc R . .
C22 C 0.1119(3) 0.47727(18) 0.43766(13) 0.0578(7) Uani 1 1 d . . .
H22 H 0.0443 0.4328 0.4195 0.069 Uiso 1 1 calc R A .
C23 C 0.0991(2) 0.57906(16) 0.42491(11) 0.0428(5) Uani 1 1 d . A .
C24 C 0.4164(2) 0.67533(18) 0.52559(12) 0.0523(6) Uani 1 1 d . . .
H24A H 0.389 0.702 0.5652 0.078 Uiso 1 1 calc R A .
H24B H 0.4294 0.7303 0.4964 0.078 Uiso 1 1 calc R . .
H24C H 0.4992 0.6384 0.5366 0.078 Uiso 1 1 calc R . .
C25 C -0.0249(2) 0.61970(19) 0.38628(12) 0.0534(6) Uani 1 1 d . . .
H25A H -0.0661 0.6672 0.4128 0.08 Uiso 1 1 calc R A .
H25B H -0.0863 0.5649 0.3733 0.08 Uiso 1 1 calc R . .
H25C H -0.0033 0.6535 0.3476 0.08 Uiso 1 1 calc R . .
C26 C 0.0754(2) 0.98989(15) 0.35617(11) 0.0400(5) Uani 1 1 d . . .
H26 H 0.0516 1.0495 0.3807 0.048 Uiso 1 1 calc R A .
C27 C -0.0393(2) 0.91722(16) 0.34834(10) 0.0419(5) Uani 1 1 d . A .
H27A H -0.058 0.8969 0.3911 0.063 Uiso 1 1 calc R . .
H27B H -0.0166 0.8584 0.3244 0.063 Uiso 1 1 calc R . .
H27C H -0.1175 0.9494 0.3244 0.063 Uiso 1 1 calc R . .
C28 C 0.1064(2) 1.0233(2) 0.29066(13) 0.0610(7) Uani 1 1 d . A .
H28A H 0.1802 1.0704 0.2968 0.092 Uiso 1 1 calc R . .
H28B H 0.0287 1.0557 0.2665 0.092 Uiso 1 1 calc R . .
H28C H 0.1303 0.9652 0.2664 0.092 Uiso 1 1 calc R . .
C29 C 0.1707(3) 0.7224(2) 0.26126(12) 0.0679(8) Uani 0.699(6) 1 d PD A 1
H29 H 0.1106 0.6727 0.2773 0.081 Uiso 0.699(6) 1 calc PR A 1
C30 C 0.0784(5) 0.7758(4) 0.20364(18) 0.098(2) Uani 0.699(6) 1 d PD A 1
H30A H 0.0105 0.8144 0.221 0.147 Uiso 0.699(6) 1 calc PR A 1
H30B H 0.0363 0.7255 0.1734 0.147 Uiso 0.699(6) 1 calc PR A 1
H30C H 0.1316 0.8206 0.1809 0.147 Uiso 0.699(6) 1 calc PR A 1
C31 C 0.2615(5) 0.6629(4) 0.2352(3) 0.109(3) Uani 0.699(6) 1 d PD A 1
H31A H 0.319 0.6293 0.2703 0.164 Uiso 0.699(6) 1 calc PR A 1
H31B H 0.315 0.7046 0.2107 0.164 Uiso 0.699(6) 1 calc PR A 1
H31C H 0.2142 0.613 0.2064 0.164 Uiso 0.699(6) 1 calc PR A 1
C29A C 0.1707(3) 0.7224(2) 0.26126(12) 0.0679(8) Uani 0.301(6) 1 d P A 2
H29A H 0.0732 0.712 0.2568 0.081 Uiso 0.301(6) 1 calc PR A 2
C30A C 0.2109(14) 0.7449(11) 0.2007(6) 0.106(5) Uiso 0.301(6) 1 d PD A 2
H30D H 0.1682 0.8066 0.1835 0.158 Uiso 0.301(6) 1 calc PR A 2
H30E H 0.1853 0.6902 0.1703 0.158 Uiso 0.301(6) 1 calc PR A 2
H30F H 0.3069 0.7533 0.2064 0.158 Uiso 0.301(6) 1 calc PR A 2
C31A C 0.2575(8) 0.6103(6) 0.2808(5) 0.053(2) Uiso 0.301(6) 1 d PD A 2
H31D H 0.2367 0.5848 0.322 0.079 Uiso 0.301(6) 1 calc PR A 2
H31E H 0.3525 0.6228 0.2845 0.079 Uiso 0.301(6) 1 calc PR A 2
H31F H 0.2315 0.5611 0.2466 0.079 Uiso 0.301(6) 1 calc PR A 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
Mg N1 2.1123(17) . ?
Mg C29 2.122(2) . ?
Mg N2 2.1307(17) . ?
Mg N3 2.1456(16) . ?
N1 C6 1.318(2) . ?
N1 C10 1.432(2) . ?
N2 C8 1.317(2) . ?
N2 C18 1.439(2) . ?
N3 C1 1.466(2) . ?
N3 C5 1.466(2) . ?
N3 C26 1.520(2) . ?
C1 C2 1.388(3) . ?
C1 C6 1.422(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.387(3) . ?
C5 C8 1.417(3) . ?
C6 C7 1.510(3) . ?
C8 C9 1.505(3) . ?
C10 C11 1.399(3) . ?
C10 C15 1.403(3) . ?
C11 C12 1.395(3) . ?
C11 C16 1.503(3) . ?
C12 C13 1.378(3) . ?
C13 C14 1.374(4) . ?
C14 C15 1.392(3) . ?
C15 C17 1.505(3) . ?
C18 C23 1.397(3) . ?
C18 C19 1.404(3) . ?
C19 C20 1.393(3) . ?
C19 C24 1.505(3) . ?
C20 C21 1.370(4) . ?
C21 C22 1.388(4) . ?
C22 C23 1.394(3) . ?
C23 C25 1.504(3) . ?
C26 C27 1.518(3) . ?
C26 C28 1.518(3) . ?
C29 C31 1.397(5) . ?
C29 C30 1.588(5) . ?
