#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100151.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_4100151
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042657g
_journal_year                    2005
_chemical_formula_moiety         'C29 H37 Mg1 N3'
_chemical_formula_sum            'C29 H37 Mg N3'
_chemical_formula_weight         451.93
_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                 104.037(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.9588(8)
_cell_length_b                   15.0135(6)
_cell_length_c                   18.2663(6)
_cell_measurement_temperature    173(2)
_cell_volume                     5310.1(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.131
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C29 H37 Mg1 N3'
_cod_database_code               4100151
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 0.01969(7) 0.28805(9) 0.20399(8) 0.0464(4) Uani 1 1 d . . .
N1 N 0.10589(17) 0.3369(2) 0.2870(2) 0.0469(9) Uani 1 1 d . . .
N2 N 0.03006(19) 0.4215(2) 0.1632(2) 0.0522(9) Uani 1 1 d . . .
N3 N -0.08253(18) 0.3379(2) 0.1905(2) 0.0543(10) Uani 1 1 d . . .
C1 C 0.1241(2) 0.4195(3) 0.2769(3) 0.0489(11) Uani 1 1 d . . .
C2 C 0.0840(2) 0.4703(3) 0.2174(3) 0.0498(11) Uani 1 1 d . . .
C3 C 0.0870(3) 0.5618(3) 0.2073(3) 0.0649(13) Uani 1 1 d . . .
H3 H 0.1278 0.5938 0.2301 0.078 Uiso 1 1 calc R . .
C4 C 0.0299(3) 0.6063(4) 0.1637(3) 0.0748(16) Uani 1 1 d . . .
H4 H 0.0337 0.6657 0.1473 0.09 Uiso 1 1 calc R . .
C5 C -0.0324(3) 0.5614(3) 0.1451(3) 0.0715(15) Uani 1 1 d . . .
H5 H -0.0739 0.5934 0.1252 0.086 Uiso 1 1 calc R . .
C6 C -0.0348(2) 0.4700(3) 0.1554(3) 0.0557(12) Uani 1 1 d . . .
C7 C -0.0913(2) 0.4209(3) 0.1662(3) 0.0570(12) Uani 1 1 d . . .
C8 C -0.1608(3) 0.4669(4) 0.1531(4) 0.0806(17) Uani 1 1 d . . .
H8A H -0.1956 0.4242 0.1608 0.121 Uiso 1 1 calc R . .
H8B H -0.174 0.4897 0.1013 0.121 Uiso 1 1 calc R . .
H8C H -0.1578 0.5164 0.1887 0.121 Uiso 1 1 calc R . .
C9 C 0.1858(2) 0.4625(3) 0.3293(3) 0.0665(14) Uani 1 1 d . . .
H9A H 0.1708 0.494 0.3696 0.1 Uiso 1 1 calc R . .
H9B H 0.207 0.5049 0.3009 0.1 Uiso 1 1 calc R . .
H9C H 0.2195 0.4165 0.3514 0.1 Uiso 1 1 calc R . .
C10 C 0.1470(2) 0.2864(3) 0.3484(3) 0.0576(13) Uani 1 1 d . . .
C11 C 0.1350(3) 0.2914(4) 0.4195(3) 0.0733(16) Uani 1 1 d . . .
C12 C 0.1746(5) 0.2387(4) 0.4767(4) 0.108(3) Uani 1 1 d . . .
H12 H 0.1675 0.2416 0.5263 0.129 Uiso 1 1 calc R . .
C13 C 0.2241(5) 0.1823(5) 0.4613(6) 0.126(4) Uani 1 1 d . . .
H13 H 0.2501 0.1455 0.5004 0.151 Uiso 1 1 calc R . .
C14 C 0.2362(3) 0.1785(4) 0.3919(6) 0.103(3) Uani 1 1 d . . .
H14 H 0.2712 0.1399 0.3833 0.123 Uiso 1 1 calc R . .
C15 C 0.1986(3) 0.2301(3) 0.3323(4) 0.0754(18) Uani 1 1 d . . .
C16 C 0.0825(4) 0.3553(5) 0.4372(4) 0.096(2) Uani 1 1 d . . .
H16A H 0.105 0.4122 0.4542 0.144 Uiso 1 1 calc R . .
H16B H 0.0631 0.3301 0.477 0.144 Uiso 1 1 calc R . .
H16C H 0.0454 0.3651 0.3917 0.144 Uiso 1 1 calc R . .
C17 C 0.2133(3) 0.2274(4) 0.2569(5) 0.098(2) Uani 1 1 d . . .
H17A H 0.1722 0.2069 0.2197 0.147 Uiso 1 1 calc R . .
H17B H 0.2517 0.1863 0.2578 0.147 Uiso 1 1 calc R . .
H17C H 0.2259 0.2872 0.2433 0.147 Uiso 1 1 calc R . .
C18 C -0.1407(2) 0.2915(3) 0.2054(4) 0.0675(16) Uani 1 1 d . . .
C19 C -0.1834(3) 0.2431(4) 0.1480(5) 0.0827(19) Uani 1 1 d . . .
C20 C -0.2406(3) 0.1955(4) 0.1659(7) 0.108(3) Uani 1 1 d . . .
H20 H -0.2721 0.1628 0.1282 0.13 Uiso 1 1 calc R . .
C21 C -0.2483(4) 0.1987(5) 0.2394(7) 0.107(3) Uani 1 1 d . . .
H21 H -0.2854 0.1671 0.2514 0.129 Uiso 1 1 calc R . .
C22 C -0.2056(3) 0.2444(5) 0.2938(6) 0.101(2) Uani 1 1 d . . .
H22 H -0.2127 0.2436 0.3434 0.122 Uiso 1 1 calc R . .
C23 C -0.1509(3) 0.2935(3) 0.2795(4) 0.0734(17) Uani 1 1 d . . .
C24 C -0.1723(4) 0.2428(5) 0.0712(5) 0.115(3) Uani 1 1 d . . .
H24A H -0.1793 0.303 0.05 0.173 Uiso 1 1 calc R . .
H24B H -0.2052 0.2019 0.0394 0.173 Uiso 1 1 calc R . .
H24C H -0.1251 0.2232 0.073 0.173 Uiso 1 1 calc R . .
C25 C -0.1053(3) 0.3474(5) 0.3412(4) 0.0893(18) Uani 1 1 d . . .
H25A H -0.1171 0.3347 0.3892 0.134 Uiso 1 1 calc R . .
H25B H -0.1122 0.411 0.3295 0.134 Uiso 1 1 calc R . .
H25C H -0.0569 0.3318 0.3451 0.134 Uiso 1 1 calc R . .
C26 C 0.0501(4) 0.4128(4) 0.0892(3) 0.0806(17) Uani 1 1 d . . .
H26A H 0.0512 0.4727 0.0669 0.097 Uiso 1 1 calc R . .
H26B H 0.0972 0.3873 0.0985 0.097 Uiso 1 1 calc R . .
C27 C 0.0018(5) 0.3556(5) 0.0348(4) 0.115(3) Uani 1 1 d . . .
H27A H 0.0168 0.352 -0.0124 0.172 Uiso 1 1 calc R . .
H27B H -0.0447 0.3811 0.0247 0.172 Uiso 1 1 calc R . .
H27C H 0.0013 0.2957 0.0561 0.172 Uiso 1 1 calc R . .
C28 C 0.0414(4) 0.1616(4) 0.1615(4) 0.0898(19) Uani 1 1 d . . .
H28A H 0.0734 0.1739 0.129 0.108 Uiso 1 1 calc R . .
H28B H 0.0684 0.1284 0.2057 0.108 Uiso 1 1 calc R . .
C29 C -0.0093(5) 0.0979(5) 0.1193(5) 0.122(3) Uani 1 1 d . . .
H29A H 0.0147 0.0448 0.1077 0.183 Uiso 1 1 calc R . .
H29B H -0.035 0.1255 0.0722 0.183 Uiso 1 1 calc R . .
H29C H -0.0414 0.081 0.1498 0.183 Uiso 1 1 calc R . .
Mg1B Mg 0.52142(8) 0.57830(9) 0.70555(8) 0.0462(4) Uani 1 1 d . . .
N1B N 0.58566(18) 0.6282(2) 0.80780(19) 0.0449(8) Uani 1 1 d . B .
N2B N 0.53994(19) 0.7125(2) 0.6732(2) 0.0472(9) Uani 1 1 d . A .
N3B N 0.41841(19) 0.6221(2) 0.6567(2) 0.0491(9) Uani 1 1 d . B .
C1B C 0.6043(2) 0.7132(3) 0.8050(3) 0.0465(10) Uani 1 1 d . . .
C2B C 0.5791(2) 0.7616(3) 0.7377(3) 0.0459(10) Uani 1 1 d . A .
C3B C 0.5824(2) 0.8540(3) 0.7293(3) 0.0491(11) Uani 1 1 d . . .
H3B H 0.6173 0.8872 0.7628 0.059 Uiso 1 1 calc R B .
C4B C 0.5350(2) 0.8971(3) 0.6726(3) 0.0503(11) Uani 1 1 d . B .
H4B H 0.5423 0.9567 0.6587 0.06 Uiso 1 1 calc R . .
C5B C 0.4763(2) 0.8502(3) 0.6367(3) 0.0519(11) Uani 1 1 d . . .
H5B H 0.4377 0.8808 0.6066 0.062 Uiso 1 1 calc R B .
C6B C 0.4743(2) 0.7585(3) 0.6448(2) 0.0473(11) Uani 1 1 d . A .
C7B C 0.4129(2) 0.7058(3) 0.6339(2) 0.0502(11) Uani 1 1 d . . .
C8B C 0.3449(3) 0.7485(3) 0.5972(3) 0.0660(14) Uani 1 1 d . B .
H8B1 H 0.3084 0.7033 0.5887 0.099 Uiso 1 1 calc R . .
H8B2 H 0.3475 0.7746 0.5488 0.099 Uiso 1 1 calc R . .
H8B3 H 0.3346 0.7952 0.6303 0.099 Uiso 1 1 calc R . .
C9B C 0.6512(3) 0.7583(3) 0.8711(3) 0.0599(13) Uani 1 1 d . B .
H9B1 H 0.6802 0.7136 0.9029 0.09 Uiso 1 1 calc R . .
H9B2 H 0.6234 0.7895 0.9005 0.09 Uiso 1 1 calc R . .
H9B3 H 0.6805 0.8012 0.8531 0.09 Uiso 1 1 calc R . .
C10B C 0.6118(2) 0.5800(3) 0.8765(2) 0.0470(11) Uani 1 1 d . . .
C11B C 0.5766(2) 0.5817(3) 0.9338(3) 0.0500(11) Uani 1 1 d . B .
C12B C 0.6011(3) 0.5314(3) 0.9979(3) 0.0597(13) Uani 1 1 d . . .
H12B H 0.5774 0.5326 1.0371 0.072 Uiso 1 1 calc R B .
C13B C 0.6596(3) 0.4794(3) 1.0062(3) 0.0659(15) Uani 1 1 d . B .
H13B H 0.6754 0.4443 1.0503 0.079 Uiso 1 1 calc R . .
C14B C 0.6949(3) 0.4788(3) 0.9501(3) 0.0602(13) Uani 1 1 d . . .
H14B H 0.7354 0.4436 0.9562 0.072 Uiso 1 1 calc R B .
C15B C 0.6723(2) 0.5289(3) 0.8843(3) 0.0540(12) Uani 1 1 d . B .
C16B C 0.5139(3) 0.6396(3) 0.9276(3) 0.0597(12) Uani 1 1 d . . .
H16D H 0.497 0.6335 0.9735 0.09 Uiso 1 1 calc R B .
H16E H 0.4777 0.6212 0.8838 0.09 Uiso 1 1 calc R . .
H16F H 0.5262 0.7019 0.9216 0.09 Uiso 1 1 calc R . .
C17B C 0.7123(3) 0.5295(4) 0.8253(3) 0.0700(14) Uani 1 1 d . . .
H17D H 0.6812 0.5176 0.7759 0.105 Uiso 1 1 calc R B .
H17E H 0.7481 0.4833 0.8367 0.105 Uiso 1 1 calc R . .
H17F H 0.7341 0.5879 0.8245 0.105 Uiso 1 1 calc R . .
C18B C 0.3561(2) 0.5688(3) 0.6413(3) 0.0524(12) Uani 1 1 d . . .
C19B C 0.3331(3) 0.5298(3) 0.5700(3) 0.0603(13) Uani 1 1 d . B .
C20B C 0.2738(3) 0.4770(3) 0.5570(4) 0.0715(15) Uani 1 1 d . . .
H20B H 0.2578 0.4498 0.509 0.086 Uiso 1 1 calc R B .
C21B C 0.2387(3) 0.4634(4) 0.6106(4) 0.0717(15) Uani 1 1 d . B .
H21B H 0.1982 0.4277 0.6001 0.086 Uiso 1 1 calc R . .
C22B C 0.2622(3) 0.5020(3) 0.6805(3) 0.0675(14) Uani 1 1 d . . .
H22B H 0.2377 0.4919 0.7183 0.081 Uiso 1 1 calc R B .
C23B C 0.3210(2) 0.5554(3) 0.6973(3) 0.0543(12) Uani 1 1 d . B .
C24B C 0.3707(3) 0.5454(4) 0.5097(3) 0.0808(17) Uani 1 1 d . . .
H24D H 0.3704 0.6092 0.4982 0.121 Uiso 1 1 calc R B .
H24E H 0.3478 0.5125 0.4641 0.121 Uiso 1 1 calc R . .
H24F H 0.4185 0.5248 0.5272 0.121 Uiso 1 1 calc R . .
C25B C 0.3441(3) 0.5971(4) 0.7741(3) 0.0679(14) Uani 1 1 d . . .
H25D H 0.3043 0.6039 0.7963 0.102 Uiso 1 1 calc R B .
H25E H 0.3643 0.6557 0.7695 0.102 Uiso 1 1 calc R . .
H25F H 0.3787 0.5588 0.8066 0.102 Uiso 1 1 calc R . .
C26B C 0.5790(4) 0.7086(3) 0.6123(3) 0.0774(17) Uani 0.516(13) 1 d P A 1
H26C H 0.5466 0.6892 0.5649 0.093 Uiso 0.516(13) 1 calc PR A 1
H26D H 0.5943 0.7697 0.604 0.093 Uiso 0.516(13) 1 calc PR A 1
C27B C 0.6338(5) 0.6553(6) 0.6251(6) 0.062(3) Uani 0.516(13) 1 d P A 1
H27D H 0.655 0.6577 0.5821 0.093 Uiso 0.516(13) 1 calc PR A 1
H27E H 0.6195 0.5941 0.632 0.093 Uiso 0.516(13) 1 calc PR A 1
H27F H 0.6674 0.6749 0.6708 0.093 Uiso 0.516(13) 1 calc PR A 1
C28B C 0.5710(6) 0.4567(7) 0.6822(6) 0.060(4) Uani 0.584(18) 1 d P B 1
H28C H 0.611 0.4742 0.6622 0.072 Uiso 0.584(18) 1 calc PR B 1
H28D H 0.5898 0.4267 0.7311 0.072 Uiso 0.584(18) 1 calc PR B 1
C29B C 0.5310(9) 0.3888(9) 0.6295(11) 0.104(6) Uani 0.584(18) 1 d P B 1
H29D H 0.5611 0.3381 0.626 0.157 Uiso 0.584(18) 1 calc PR B 1
H29E H 0.514 0.4153 0.5794 0.157 Uiso 0.584(18) 1 calc PR B 1
H29F H 0.4918 0.3683 0.6486 0.157 Uiso 0.584(18) 1 calc PR B 1
C26C C 0.5790(4) 0.7086(3) 0.6123(3) 0.0774(17) Uani 0.484(13) 1 d P A 2
H26E H 0.5818 0.7704 0.5943 0.093 Uiso 0.484(13) 1 calc PR A 2
H26F H 0.6268 0.6901 0.6369 0.093 Uiso 0.484(13) 1 calc PR A 2
C27C C 0.5577(6) 0.6567(6) 0.5499(5) 0.056(3) Uani 0.484(13) 1 d P A 2
H27G H 0.5894 0.6642 0.5169 0.084 Uiso 0.484(13) 1 calc PR A 2
H27H H 0.5111 0.6744 0.5228 0.084 Uiso 0.484(13) 1 calc PR A 2
H27I H 0.5575 0.5942 0.5651 0.084 Uiso 0.484(13) 1 calc PR A 2
C28C C 0.5195(6) 0.4549(7) 0.6476(6) 0.034(4) Uani 0.416(18) 1 d P B 2
H28E H 0.4743 0.4265 0.6455 0.041 Uiso 0.416(18) 1 calc PR B 2
H28F H 0.521 0.4686 0.595 0.041 Uiso 0.416(18) 1 calc PR B 2
C29C C 0.5766(8) 0.3846(10) 0.6788(9) 0.060(4) Uani 0.416(18) 1 d P B 2
H29G H 0.5684 0.3313 0.6468 0.09 Uiso 0.416(18) 1 calc PR B 2
H29H H 0.5755 0.3685 0.7305 0.09 Uiso 0.416(18) 1 calc PR B 2
H29I H 0.622 0.4096 0.6786 0.09 Uiso 0.416(18) 1 calc PR 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
Mg N1 2.128(4) . ?
Mg N3 2.131(4) . ?
Mg C28 2.134(6) . ?
Mg N2 2.165(4) . ?
N1 C1 1.317(5) . ?
N1 C10 1.435(6) . ?
N2 C6 1.462(6) . ?
N2 C2 1.468(6) . ?
N2 C26 1.506(7) . ?
N3 C7 1.320(6) . ?
N3 C18 1.435(6) . ?
C1 C2 1.409(6) . ?
C1 C9 1.508(6) . ?
C2 C3 1.389(7) . ?
C3 C4 1.392(7) . ?
C4 C5 1.383(7) . ?
C5 C6 1.387(7) . ?
C6 C7 1.399(7) . ?
C7 C8 1.516(7) . ?
C10 C11 1.378(8) . ?
C10 C15 1.417(8) . ?
C11 C12 1.394(8) . ?
C11 C16 1.512(9) . ?
C12 C13 1.383(13) . ?
C13 C14 1.349(13) . ?
C14 C15 1.397(9) . ?
C15 C17 1.477(10) . ?
C18 C19 1.385(8) . ?
C18 C23 1.416(9) . ?
C19 C20 1.449(10) . ?
C19 C24 1.473(11) . ?
C20 C21 1.389(12) . ?
C21 C22 1.330(11) . ?
C22 C23 1.394(8) . ?
C23 C25 1.501(9) . ?
C26 C27 1.480(9) . ?
C28 C29 1.467(9) . ?
Mg1B C28C 2.128(11) . ?
Mg1B N1B 2.129(4) . ?
Mg1B N3B 2.137(4) . ?
Mg1B N2B 2.157(4) . ?
Mg1B C28B 2.167(10) . ?
N1B C1B 1.333(5) . ?
N1B C10B 1.433(5) . ?
N2B C2B 1.447(6) . ?
N2B C6B 1.461(6) . ?
N2B C26B 1.506(6) . ?
N3B C7B 1.320(5) . ?
N3B C18B 1.448(6) . ?
C1B C2B 1.412(6) . ?
C1B C9B 1.497(6) . ?
C2B C3B 1.399(6) . ?
C3B C4B 1.383(6) . ?
C4B C5B 1.387(6) . ?
C5B C6B 1.387(6) . ?
C6B C7B 1.431(6) . ?
C7B C8B 1.503(7) . ?
C10B C11B 1.396(7) . ?
C10B C15B 1.410(6) . ?
C11B C12B 1.379(7) . ?
C11B C16B 1.505(7) . ?
C12B C13B 1.382(8) . ?
C13B C14B 1.377(8) . ?
C14B C15B 1.396(7) . ?
C15B C17B 1.488(7) . ?
C18B C23B 1.389(7) . ?
C18B C19B 1.399(7) . ?
C19B C20B 1.395(7) . ?
C19B C24B 1.496(8) . ?
C20B C21B 1.350(8) . ?
C21B C22B 1.378(8) . ?
C22B C23B 1.392(7) . ?
C23B C25B 1.503(7) . ?
C26B C27B 1.330(10) . ?
C28B C29B 1.49(2) . ?
C28C C29C 1.56(2) . ?
