#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:16:23 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178500 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/20/4062070.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_4062070
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C52 H40 Mg4'
_chemical_formula_weight         762.08
_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                90.00
_cell_angle_beta                 100.818(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8533(16)
_cell_length_b                   12.9166(11)
_cell_length_c                   17.6756(16)
_cell_measurement_temperature    295(2)
_cell_volume                     4227.9(6)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.197
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4062070
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
Mg1 Mg 0.42984(3) 0.60519(5) 0.17164(4) 0.04593(19) Uani 1 1 d . . .
Mg2 Mg 0.55598(4) 0.76921(5) 0.18342(4) 0.0505(2) Uani 1 1 d . . .
C1 C 0.43264(11) 0.77855(15) 0.18298(12) 0.0510(5) Uani 1 1 d . . .
C2 C 0.40943(10) 0.86447(15) 0.16484(11) 0.0463(5) Uani 1 1 d . . .
C3 C 0.37970(10) 0.96369(14) 0.13870(11) 0.0459(5) Uani 1 1 d . . .
C4 C 0.39738(13) 1.05250(16) 0.18221(14) 0.0690(7) Uani 1 1 d . . .
H4 H 0.4288 1.0485 0.2294 0.083 Uiso 1 1 calc R . .
C5 C 0.36849(14) 1.14652(16) 0.15577(14) 0.0759(7) Uani 1 1 d . . .
H5 H 0.3811 1.2060 0.1848 0.091 Uiso 1 1 calc R . .
C6 C 0.32143(13) 1.15275(17) 0.08707(14) 0.0677(6) Uani 1 1 d . . .
H6 H 0.3014 1.2162 0.0698 0.081 Uiso 1 1 calc R . .
C7 C 0.30382(14) 1.06628(18) 0.04395(15) 0.0791(8) Uani 1 1 d . . .
H7 H 0.2721 1.0708 -0.0030 0.095 Uiso 1 1 calc R . .
C8 C 0.33286(13) 0.97158(17) 0.06955(13) 0.0687(7) Uani 1 1 d . . .
H8 H 0.3205 0.9127 0.0397 0.082 Uiso 1 1 calc R . .
C9 C 0.44586(10) 0.59568(15) 0.30645(11) 0.0484(5) Uani 1 1 d . . .
C10 C 0.42480(10) 0.50826(15) 0.31433(11) 0.0466(5) Uani 1 1 d . . .
C11 C 0.39881(11) 0.40576(14) 0.32704(11) 0.0504(5) Uani 1 1 d . . .
C12 C 0.44638(13) 0.32319(16) 0.34195(13) 0.0640(6) Uani 1 1 d . . .
H12 H 0.4951 0.3329 0.3409 0.077 Uiso 1 1 calc R . .
C13 C 0.42181(15) 0.22694(17) 0.35833(15) 0.0752(7) Uani 1 1 d . . .
H13 H 0.4540 0.1720 0.3695 0.090 Uiso 1 1 calc R . .
C14 C 0.34987(17) 0.21247(19) 0.35812(16) 0.0828(8) Uani 1 1 d . . .
H14 H 0.3334 0.1475 0.3695 0.099 Uiso 1 1 calc R . .
C15 C 0.30205(15) 0.2919(2) 0.34146(16) 0.0808(8) Uani 1 1 d . . .
H15 H 0.2531 0.2803 0.3399 0.097 Uiso 1 1 calc R . .
C16 C 0.32608(12) 0.38971(17) 0.32684(14) 0.0668(6) Uani 1 1 d . . .
H16 H 0.2936 0.4444 0.3169 0.080 Uiso 1 1 calc R . .
C17 C 0.32379(12) 0.61493(18) 0.07392(14) 0.0675(7) Uani 1 1 d . . .
H17 H 0.2974 0.6761 0.0667 0.081 Uiso 1 1 calc R . .
C18 C 0.37933(13) 0.5877(2) 0.03675(13) 0.0718(7) Uani 1 1 d . . .
H18 H 0.3970 0.6275 0.0005 0.086 Uiso 1 1 calc R . .
C19 C 0.40410(14) 0.4910(2) 0.06293(15) 0.0773(8) Uani 1 1 d . . .
H19 H 0.4412 0.4542 0.0472 0.093 Uiso 1 1 calc R . .
C20 C 0.36413(14) 0.45864(18) 0.11654(16) 0.0772(8) Uani 1 1 d . . .
H20 H 0.3696 0.3962 0.1433 0.093 Uiso 1 1 calc R . .
C21 C 0.31413(12) 0.5362(2) 0.12351(15) 0.0709(7) Uani 1 1 d . . .
H21 H 0.2804 0.5349 0.1558 0.085 Uiso 1 1 calc R . .
C22 C 0.66501(16) 0.8052(3) 0.1400(2) 0.0921(9) Uani 1 1 d . . .
H22 H 0.7084 0.7792 0.1672 0.111 Uiso 1 1 calc R . .
C23 C 0.6232(2) 0.7567(2) 0.0832(2) 0.0978(10) Uani 1 1 d . . .
H23 H 0.6317 0.6920 0.0637 0.117 Uiso 1 1 calc R . .
C24 C 0.5619(2) 0.8221(4) 0.05689(17) 0.1337(18) Uani 1 1 d . . .
H24 H 0.5228 0.8096 0.0174 0.160 Uiso 1 1 calc R . .
C25 C 0.5752(2) 0.9103(3) 0.1053(3) 0.1065(12) Uani 1 1 d . . .
H25 H 0.5456 0.9682 0.1038 0.128 Uiso 1 1 calc R . .
C26 C 0.6375(2) 0.8952(3) 0.1532(2) 0.0993(10) Uani 1 1 d . . .
H26 H 0.6587 0.9419 0.1907 0.119 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
Mg1 C1 2.248(2) . ?
Mg1 C9 2.3056(19) 2_655 ?
Mg1 C9 2.348(2) . ?
Mg1 C21 2.362(2) . ?
Mg1 C20 2.369(2) . ?
Mg1 C17 2.387(2) . ?
Mg1 C19 2.398(2) . ?
Mg1 C18 2.406(2) . ?
Mg2 C9 2.249(2) 2_655 ?
Mg2 C1 2.327(2) . ?
Mg2 C1 2.334(2) 2_655 ?
Mg2 C25 2.355(3) . ?
Mg2 C24 2.361(3) . ?
Mg2 C26 2.368(3) . ?
Mg2 C23 2.369(3) . ?
Mg2 C22 2.372(3) . ?
C1 C2 1.214(3) . ?
C1 Mg2 2.334(2) 2_655 ?
C2 C3 1.440(3) . ?
C3 C8 1.371(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.376(3) . ?
C5 C6 1.365(3) . ?
C6 C7 1.358(3) . ?
C7 C8 1.381(3) . ?
C9 C10 1.214(3) . ?
C9 Mg2 2.249(2) 2_655 ?
C9 Mg1 2.3056(19) 2_655 ?
C10 C11 1.444(3) . ?
C11 C16 1.386(3) . ?
C11 C12 1.387(3) . ?
C12 C13 1.376(3) . ?
C13 C14 1.368(4) . ?
C14 C15 1.361(4) . ?
C15 C16 1.383(3) . ?
C17 C21 1.377(3) . ?
C17 C18 1.382(3) . ?
C18 C19 1.382(3) . ?
C19 C20 1.382(4) . ?
C20 C21 1.397(3) . ?
C22 C23 1.312(4) . ?
C22 C26 1.312(4) . ?
C23 C24 1.437(5) . ?
C24 C25 1.419(5) . ?
C25 C26 1.326(4) . ?
