#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/11/4061128.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_4061128
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049520j
_journal_year                    2004
_chemical_formula_moiety         'C52 H78 B2 Mg2 O4'
_chemical_formula_sum            'C52 H78 B2 Mg2 O4'
_chemical_formula_weight         837.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.292(2)
_cell_angle_beta                 94.887(2)
_cell_angle_gamma                111.725(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2085(5)
_cell_length_b                   11.3243(6)
_cell_length_c                   12.9560(7)
_cell_measurement_temperature    173(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     1253.99(11)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.109
_cod_database_code               4061128
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Mg Mg 0.89864(8) 0.56051(8) 0.04278(6) 0.0296(2) Uani 1 1 d . . .
B B 1.0448(3) 0.4697(3) 0.1958(2) 0.0272(6) Uani 1 1 d . . .
O1 O 1.02875(15) 0.48856(15) 0.09885(12) 0.0276(4) Uani 1 1 d . . .
O2 O 0.68661(16) 0.42791(17) 0.01740(13) 0.0370(4) Uani 1 1 d . . .
C1 C 1.2065(2) 0.5327(2) 0.27299(18) 0.0295(5) Uani 1 1 d . . .
C2 C 1.2969(2) 0.6789(2) 0.32472(19) 0.0323(5) Uani 1 1 d . . .
C3 C 1.4412(3) 0.7298(3) 0.38353(19) 0.0365(6) Uani 1 1 d . . .
H3 H 1.5002 0.8284 0.4184 0.044 Uiso 1 1 calc R . .
C4 C 1.5016(3) 0.6418(3) 0.3930(2) 0.0388(6) Uani 1 1 d . . .
C5 C 1.4120(3) 0.4986(3) 0.3444(2) 0.0386(6) Uani 1 1 d . . .
H5 H 1.4508 0.4365 0.3508 0.046 Uiso 1 1 calc R . .
C6 C 1.2663(2) 0.4434(3) 0.28609(19) 0.0330(5) Uani 1 1 d . . .
C7 C 1.2417(3) 0.7847(2) 0.3223(2) 0.0389(6) Uani 1 1 d . . .
H7A H 1.2184 0.8251 0.3951 0.058 Uiso 1 1 calc R . .
H7B H 1.1538 0.738 0.2594 0.058 Uiso 1 1 calc R . .
H7C H 1.3169 0.8596 0.3109 0.058 Uiso 1 1 calc R . .
C8 C 1.6599(3) 0.6986(3) 0.4539(2) 0.0521(7) Uani 1 1 d . . .
H8A H 1.6682 0.647 0.4987 0.078 Uiso 1 1 calc R . .
H8B H 1.6965 0.7985 0.5052 0.078 Uiso 1 1 calc R . .
H8C H 1.7174 0.6871 0.3973 0.078 Uiso 1 1 calc R . .
C9 C 1.1759(3) 0.2865(3) 0.2353(2) 0.0445(6) Uani 1 1 d . . .
H9A H 1.2309 0.2431 0.2611 0.067 Uiso 1 1 calc R . .
H9B H 1.1527 0.2486 0.1516 0.067 Uiso 1 1 calc R . .
H9C H 1.0853 0.266 0.2603 0.067 Uiso 1 1 calc R . .
C10 C 0.9027(2) 0.3828(2) 0.22750(18) 0.0281(5) Uani 1 1 d . . .
C11 C 0.8037(2) 0.2452(2) 0.14884(19) 0.0318(5) Uani 1 1 d . . .
C12 C 0.6791(3) 0.1716(2) 0.1763(2) 0.0356(6) Uani 1 1 d . . .
H12 H 0.6144 0.0788 0.1223 0.043 Uiso 1 1 calc R . .
C13 C 0.6462(3) 0.2286(3) 0.2791(2) 0.0353(6) Uani 1 1 d . . .
C14 C 0.7425(2) 0.3638(3) 0.35634(19) 0.0336(5) Uani 1 1 d . . .
H14 H 0.7218 0.4052 0.4273 0.04 Uiso 1 1 calc R . .
C15 C 0.8692(2) 0.4408(2) 0.33289(18) 0.0289(5) Uani 1 1 d . . .
C16 C 0.8281(3) 0.1692(3) 0.0348(2) 0.0446(7) Uani 1 1 d . . .
H16A H 0.8164 0.2128 -0.0161 0.067 Uiso 1 1 calc R . .
H16B H 0.7569 0.0703 0.0002 0.067 Uiso 1 1 calc R . .
H16C H 0.9269 0.1751 0.0464 0.067 Uiso 1 1 calc R . .
C17 C 0.5103(3) 0.1443(3) 0.3050(2) 0.0497(7) Uani 1 1 d . . .
H17A H 0.5325 0.0905 0.3427 0.075 Uiso 1 1 calc R . .
H17B H 0.4344 0.0796 0.2334 0.075 Uiso 1 1 calc R . .
H17C H 0.4758 0.2081 0.3557 0.075 Uiso 1 1 calc R . .
C18 C 0.9661(3) 0.5885(2) 0.42085(19) 0.0351(6) Uani 1 1 d . . .
H18A H 0.9582 0.6557 0.3926 0.053 Uiso 1 1 calc R . .
H18B H 1.0674 0.6015 0.4345 0.053 Uiso 1 1 calc R . .
H18C H 0.9357 0.6045 0.4925 0.053 Uiso 1 1 calc R . .
C19 C 0.5889(3) 0.3060(3) -0.0858(2) 0.0520(7) Uani 1 1 d . . .
H19A H 0.6403 0.2505 -0.1242 0.062 Uiso 1 1 calc R . .
H19B H 0.5487 0.3346 -0.1399 0.062 Uiso 1 1 calc R . .
C20 C 0.4706(3) 0.2230(3) -0.0458(2) 0.0544(8) Uani 1 1 d . . .
H20A H 0.4985 0.1608 -0.0208 0.065 Uiso 1 1 calc R . .
H20B H 0.3784 0.1653 -0.1068 0.065 Uiso 1 1 calc R . .
C21 C 0.4563(3) 0.3347(3) 0.0532(2) 0.0467(7) Uani 1 1 d . . .
H21A H 0.4121 0.2972 0.1063 0.056 Uiso 1 1 calc R . .
H21B H 0.3965 0.3747 0.0264 0.056 Uiso 1 1 calc R . .
C22 C 0.6117(2) 0.4428(3) 0.1096(2) 0.0356(6) Uani 1 1 d . . .
H22A H 0.6169 0.5385 0.1445 0.043 Uiso 1 1 calc R . .
H22B H 0.656 0.4248 0.1699 0.043 Uiso 1 1 calc R . .
C23 C 0.9278(3) 0.7718(3) 0.1326(2) 0.0380(6) Uani 1 1 d . . .
H23A H 1.0343 0.8311 0.156 0.046 Uiso 1 1 calc R . .
H23B H 0.8867 0.7953 0.0749 0.046 Uiso 1 1 calc R . .
C24 C 0.8713(3) 0.8247(3) 0.2373(2) 0.0408(6) Uani 1 1 d . . .
H24A H 0.9126 0.8055 0.298 0.049 Uiso 1 1 calc R . .
H24B H 0.7641 0.7703 0.2163 0.049 Uiso 1 1 calc R . .
C25 C 0.9075(3) 0.9810(3) 0.2861(2) 0.0472(7) Uani 1 1 d . . .
H25A H 1.0146 1.0358 0.3152 0.057 Uiso 1 1 calc R . .
H25B H 0.8757 1.0024 0.2235 0.057 Uiso 1 1 calc R . .
C26 C 0.8375(4) 1.0287(3) 0.3818(3) 0.0693(10) Uani 1 1 d . . .
H26A H 0.8658 1.1296 0.4086 0.104 Uiso 1 1 calc R . .
H26B H 0.8701 1.0104 0.4453 0.104 Uiso 1 1 calc R . .
H26C H 0.7312 0.9771 0.3535 0.104 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 O1 2.0053(16) 2_765 ?
Mg O1 2.0056(16) . ?
Mg O2 2.0401(17) . ?
Mg C23 2.135(3) . ?
B O1 1.356(3) . ?
B C1 1.601(3) . ?
B C10 1.606(3) . ?
O2 C19 1.449(3) . ?
O2 C22 1.464(3) . ?
C1 C6 1.410(3) . ?
C1 C2 1.414(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.510(3) . ?
C3 C4 1.386(4) . ?
C4 C5 1.387(4) . ?
C4 C8 1.514(3) . ?
C5 C6 1.397(3) . ?
C6 C9 1.508(3) . ?
C10 C11 1.412(3) . ?
C10 C15 1.417(3) . ?
C11 C12 1.395(3) . ?
C11 C16 1.511(3) . ?
C12 C13 1.384(3) . ?
C13 C14 1.385(3) . ?
C13 C17 1.510(3) . ?
C14 C15 1.397(3) . ?
C15 C18 1.508(3) . ?
C19 C20 1.494(4) . ?
C20 C21 1.503(4) . ?
C21 C22 1.505(3) . ?
C23 C24 1.527(3) . ?
C24 C25 1.528(3) . ?
C25 C26 1.513(4) . ?
