#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:40:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178747 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100149.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_4100149
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042657g
_journal_year                    2005
_chemical_formula_moiety         'C74 H106 Mg2 N6 O2'
_chemical_formula_sum            'C74 H106 Mg2 N6 O2'
_chemical_formula_weight         1160.27
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.642(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.4817(6)
_cell_length_b                   13.1962(3)
_cell_length_c                   18.0120(2)
_cell_measurement_temperature    173(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     6769.4(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.138
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100149
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.358768(18) 0.33660(4) 0.08221(3) 0.01805(14) Uani 1 1 d . . .
O O 0.29755(4) 0.28794(9) 0.00538(6) 0.0235(3) Uani 1 1 d . . .
N1 N 0.34819(5) 0.49964(10) 0.07282(7) 0.0189(3) Uani 1 1 d . . .
N2 N 0.42665(5) 0.40147(11) 0.12204(7) 0.0201(3) Uani 1 1 d . . .
N3 N 0.41395(5) 0.24279(10) 0.02662(7) 0.0190(3) Uani 1 1 d . . .
C1 C 0.38302(6) 0.55753(13) 0.09765(9) 0.0210(4) Uani 1 1 d . . .
C2 C 0.42571(6) 0.51166(13) 0.11991(9) 0.0219(4) Uani 1 1 d . . .
C3 C 0.46829(6) 0.56134(15) 0.13122(10) 0.0292(4) Uani 1 1 d . . .
H3 H 0.4686 0.6304 0.146 0.035 Uiso 1 1 calc R . .
C4 C 0.51025(6) 0.51004(15) 0.12091(11) 0.0331(5) Uani 1 1 d . . .
H4 H 0.5393 0.5384 0.1367 0.04 Uiso 1 1 calc R . .
C5 C 0.50821(6) 0.41526(15) 0.08654(11) 0.0301(4) Uani 1 1 d . . .
H5 H 0.5361 0.3855 0.0681 0.036 Uiso 1 1 calc R . .
C6 C 0.46609(6) 0.36417(13) 0.07897(9) 0.0221(4) Uani 1 1 d . . .
C7 C 0.45755(6) 0.27578(13) 0.03561(9) 0.0216(4) Uani 1 1 d . . .
C8 C 0.49935(6) 0.22194(15) 0.00326(11) 0.0315(4) Uani 1 1 d . . .
H8A H 0.4901 0.1537 -0.0126 0.047 Uiso 1 1 calc R . .
H8B H 0.5243 0.2171 0.0409 0.047 Uiso 1 1 calc R . .
H8C H 0.5108 0.2601 -0.0396 0.047 Uiso 1 1 calc R . .
C9 C 0.37883(7) 0.67139(14) 0.10137(11) 0.0300(4) Uani 1 1 d . . .
H9A H 0.3916 0.7013 0.0561 0.045 Uiso 1 1 calc R . .
H9B H 0.3964 0.6966 0.1446 0.045 Uiso 1 1 calc R . .
H9C H 0.3457 0.6903 0.1058 0.045 Uiso 1 1 calc R . .
C10 C 0.30704(6) 0.54869(13) 0.04268(9) 0.0203(4) Uani 1 1 d . . .
C11 C 0.26624(6) 0.55391(14) 0.08581(10) 0.0246(4) Uani 1 1 d . . .
C12 C 0.22528(6) 0.59040(15) 0.05221(11) 0.0323(4) Uani 1 1 d . . .
H12 H 0.1971 0.5929 0.08 0.039 Uiso 1 1 calc R . .
C13 C 0.22481(7) 0.62300(15) -0.02053(11) 0.0344(5) Uani 1 1 d . . .
H13 H 0.1964 0.6462 -0.0427 0.041 Uiso 1 1 calc R . .
C14 C 0.26555(6) 0.62201(14) -0.06124(11) 0.0296(4) Uani 1 1 d . . .
H14 H 0.2651 0.6468 -0.1108 0.036 Uiso 1 1 calc R . .
C15 C 0.30747(6) 0.58505(13) -0.03058(10) 0.0229(4) Uani 1 1 d . . .
C16 C 0.26677(6) 0.52836(15) 0.16806(10) 0.0315(4) Uani 1 1 d . . .
H16 H 0.2982 0.4987 0.1804 0.038 Uiso 1 1 calc R . .
C17 C 0.22969(8) 0.4511(2) 0.18969(13) 0.0564(7) Uani 1 1 d . . .
H17A H 0.232 0.4378 0.2431 0.085 Uiso 1 1 calc R . .
H17B H 0.2348 0.388 0.1623 0.085 Uiso 1 1 calc R . .
H17C H 0.1984 0.4778 0.1776 0.085 Uiso 1 1 calc R . .
C18 C 0.26137(10) 0.6250(2) 0.21385(13) 0.0583(7) Uani 1 1 d . . .
H18A H 0.2619 0.608 0.2668 0.087 Uiso 1 1 calc R . .
H18B H 0.2314 0.6577 0.2011 0.087 Uiso 1 1 calc R . .
H18C H 0.2873 0.6714 0.203 0.087 Uiso 1 1 calc R . .
C19 C 0.35168(6) 0.58416(14) -0.07750(10) 0.0269(4) Uani 1 1 d . . .
H19 H 0.3784 0.5624 -0.0448 0.032 Uiso 1 1 calc R . .
C20 C 0.34737(8) 0.50784(16) -0.14057(12) 0.0439(5) Uani 1 1 d . . .
H20A H 0.3762 0.5084 -0.1697 0.066 Uiso 1 1 calc R . .
H20B H 0.3206 0.526 -0.1726 0.066 Uiso 1 1 calc R . .
H20C H 0.3425 0.4399 -0.12 0.066 Uiso 1 1 calc R . .
C21 C 0.36333(7) 0.68934(15) -0.10803(11) 0.0362(5) Uani 1 1 d . . .
H21A H 0.3919 0.6855 -0.1376 0.054 Uiso 1 1 calc R . .
H21B H 0.3683 0.7366 -0.0667 0.054 Uiso 1 1 calc R . .
H21C H 0.3372 0.7133 -0.1393 0.054 Uiso 1 1 calc R . .
C22 C 0.40816(5) 0.14728(13) -0.01152(9) 0.0200(4) Uani 1 1 d . . .
C23 C 0.40596(6) 0.14293(13) -0.08947(10) 0.0228(4) Uani 1 1 d . . .
C24 C 0.40267(6) 0.04823(14) -0.12322(10) 0.0280(4) Uani 1 1 d . . .
H24 H 0.4011 0.0443 -0.1759 0.034 Uiso 1 1 calc R . .
C25 C 0.40162(6) -0.03976(14) -0.08237(11) 0.0311(4) Uani 1 1 d . . .
H25 H 0.4002 -0.1036 -0.1066 0.037 Uiso 1 1 calc R . .
C26 C 0.40261(6) -0.03444(14) -0.00578(11) 0.0305(4) Uani 1 1 d . . .
H26 H 0.4011 -0.0952 0.0223 0.037 Uiso 1 1 calc R . .
C27 C 0.40581(6) 0.05828(13) 0.03126(10) 0.0241(4) Uani 1 1 d . . .
C28 C 0.40772(7) 0.23673(14) -0.13853(10) 0.0275(4) Uani 1 1 d . . .
H28 H 0.4115 0.2974 -0.1058 0.033 Uiso 1 1 calc R . .
C29 C 0.36228(7) 0.24887(15) -0.18336(11) 0.0352(5) Uani 1 1 d . . .
H29A H 0.3642 0.3099 -0.2142 0.053 Uiso 1 1 calc R . .
H29B H 0.3358 0.2551 -0.1494 0.053 Uiso 1 1 calc R . .
H29C H 0.3577 0.1894 -0.2152 0.053 Uiso 1 1 calc R . .
C30 C 0.44934(7) 0.23350(17) -0.19194(11) 0.0383(5) Uani 1 1 d . . .
H30A H 0.4494 0.2951 -0.2223 0.058 Uiso 1 1 calc R . .
H30B H 0.4464 0.174 -0.2243 0.058 Uiso 1 1 calc R . .
H30C H 0.4787 0.2293 -0.1633 0.058 Uiso 1 1 calc R . .
C31 C 0.40803(7) 0.06069(15) 0.11548(10) 0.0324(4) Uani 1 1 d . . .
H31 H 0.4024 0.1323 0.1313 0.039 Uiso 1 1 calc R . .
C32 C 0.45676(9) 0.0299(3) 0.14453(14) 0.0665(8) Uani 1 1 d . . .
H32A H 0.4572 0.0325 0.1989 0.1 Uiso 1 1 calc R . .
H32B H 0.4804 0.0766 0.1251 0.1 Uiso 1 1 calc R . .
H32C H 0.4639 -0.0392 0.1282 0.1 Uiso 1 1 calc R . .
C33 C 0.37043(8) -0.00492(18) 0.15123(12) 0.0453(6) Uani 1 1 d . . .
H33A H 0.3733 -0.0003 0.2054 0.068 Uiso 1 1 calc R . .
H33B H 0.3745 -0.0755 0.1358 0.068 Uiso 1 1 calc R . .
H33C H 0.3393 0.0189 0.1355 0.068 Uiso 1 1 calc R . .
C34 C 0.43250(7) 0.36702(16) 0.20064(10) 0.0304(4) Uani 1 1 d . . .
H34A H 0.4615 0.3954 0.2216 0.046 Uiso 1 1 calc R . .
H34B H 0.4341 0.2929 0.2021 0.046 Uiso 1 1 calc R . .
H34C H 0.4057 0.3902 0.2298 0.046 Uiso 1 1 calc R . .
C35 C 0.32795(6) 0.26640(15) 0.17822(10) 0.0297(4) Uani 1 1 d . . .
H35A H 0.3176 0.319 0.2128 0.045 Uiso 1 1 calc R . .
H35B H 0.3513 0.223 0.2029 0.045 Uiso 1 1 calc R . .
H35C H 0.3009 0.2253 0.1626 0.045 Uiso 1 1 calc R . .
C36 C 0.26176(6) 0.33614(14) -0.04023(9) 0.0241(4) Uani 1 1 d . . .
H36A H 0.2632 0.3087 -0.0913 0.029 Uiso 1 1 calc R . .
H36B H 0.268 0.4098 -0.0427 0.029 Uiso 1 1 calc R . .
C37 C 0.28657(6) 0.18102(13) 0.00985(10) 0.0249(4) Uani 1 1 d . . .
H37A H 0.31 0.1469 0.0423 0.03 Uiso 1 1 calc R . .
H37B H 0.2885 0.1505 -0.0402 0.03 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 C35 2.1571(18) . ?
Mg N1 2.1788(15) . ?
Mg N2 2.2259(14) . ?
Mg N3 2.2452(14) . ?
Mg O 2.3052(12) . ?
O C37 1.448(2) . ?
O C36 1.449(2) . ?
N1 C1 1.326(2) . ?
N1 C10 1.440(2) . ?
N2 C2 1.455(2) . ?
N2 C6 1.458(2) . ?
N2 C34 1.495(2) . ?
N3 C7 1.324(2) . ?
N3 C22 1.444(2) . ?
C1 C2 1.412(2) . ?
C1 C9 1.509(2) . ?
C2 C3 1.392(2) . ?
C3 C4 1.388(3) . ?
C4 C5 1.396(3) . ?
C5 C6 1.382(2) . ?
C6 C7 1.423(2) . ?
C7 C8 1.509(2) . ?
C10 C15 1.404(2) . ?
C10 C11 1.407(2) . ?
C11 C12 1.394(3) . ?
C11 C16 1.519(3) . ?
C12 C13 1.379(3) . ?
C13 C14 1.380(3) . ?
C14 C15 1.398(2) . ?
C15 C19 1.524(2) . ?
C16 C17 1.522(3) . ?
C16 C18 1.528(3) . ?
C19 C20 1.522(3) . ?
C19 C21 1.531(3) . ?
C22 C23 1.406(2) . ?
C22 C27 1.407(2) . ?
C23 C24 1.392(2) . ?
C23 C28 1.522(2) . ?
C24 C25 1.375(3) . ?
C25 C26 1.381(3) . ?
C26 C27 1.396(3) . ?
C27 C31 1.518(3) . ?
C28 C29 1.526(3) . ?
C28 C30 1.536(3) . ?
C31 C33 1.525(3) . ?
C31 C32 1.533(3) . ?
C36 C37 1.504(2) 7 ?
C37 C36 1.504(2) 7 ?
