#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178513 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061603.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_4061603
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050411u
_journal_year                    2005
_chemical_formula_sum            'C20 H47 B9 Er N O Si2'
_chemical_formula_weight         638.32
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.051(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.275(4)
_cell_length_b                   18.463(4)
_cell_length_c                   10.243(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3030.8(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.399
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4061603
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'
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
Er1 Er 0.255103(15) 0.261318(7) 0.734174(17) 0.02354(6) Uani 1 1 d . . .
C1 C 0.3265(3) 0.3789(3) 0.8709(4) 0.0279(8) Uani 1 1 d . . .
C2 C 0.2293(3) 0.3816(2) 0.8741(4) 0.0285(8) Uani 1 1 d . . .
C11 C 0.3618(3) 0.4243(3) 0.7683(6) 0.0342(10) Uani 1 1 d . . .
H11A H 0.3177 0.4546 0.7211 0.041 Uiso 1 1 calc R . .
H11B H 0.4048 0.4560 0.8143 0.041 Uiso 1 1 calc R . .
C12 C 0.3980(3) 0.3801(3) 0.6695(5) 0.0401(11) Uani 1 1 d . . .
H12A H 0.4133 0.4115 0.6018 0.048 Uiso 1 1 calc R . .
H12B H 0.4479 0.3555 0.7135 0.048 Uiso 1 1 calc R . .
C13 C 0.3422(4) 0.3171(4) 0.4705(5) 0.0490(14) Uani 1 1 d . . .
H13A H 0.3806 0.3516 0.4449 0.073 Uiso 1 1 calc R . .
H13B H 0.2880 0.3242 0.4176 0.073 Uiso 1 1 calc R . .
H13C H 0.3612 0.2689 0.4573 0.073 Uiso 1 1 calc R . .
C14 C 0.1690(3) 0.4277(3) 0.7762(6) 0.0395(11) Uani 1 1 d . . .
H14A H 0.1154 0.4276 0.8052 0.047 Uiso 1 1 calc R . .
H14B H 0.1894 0.4771 0.7825 0.047 Uiso 1 1 calc R . .
C15 C 0.1548(4) 0.4059(3) 0.6316(7) 0.0441(13) Uani 1 1 d . . .
H15A H 0.1103 0.4355 0.5835 0.053 Uiso 1 1 calc R . .
H15B H 0.2050 0.4160 0.5961 0.053 Uiso 1 1 calc R . .
C16 C 0.0519(3) 0.3126(4) 0.6442(8) 0.0601(17) Uani 1 1 d . . .
H16A H 0.0094 0.3413 0.5911 0.090 Uiso 1 1 calc R . .
H16B H 0.0533 0.3235 0.7362 0.090 Uiso 1 1 calc R . .
H16C H 0.0397 0.2622 0.6287 0.090 Uiso 1 1 calc R . .
C17 C 0.1233(5) 0.3179(4) 0.4614(7) 0.0620(17) Uani 1 1 d . . .
H17A H 0.0763 0.3451 0.4173 0.093 Uiso 1 1 calc R . .
H17B H 0.1146 0.2673 0.4418 0.093 Uiso 1 1 calc R . .
H17C H 0.1729 0.3339 0.4312 0.093 Uiso 1 1 calc R . .
C18 C 0.3130(3) 0.1441(3) 0.6277(5) 0.0328(10) Uani 1 1 d . . .
C19 C 0.2347(3) 0.1604(3) 0.5475(5) 0.0345(10) Uani 1 1 d . . .
H19A H 0.2259 0.1698 0.4519 0.041 Uiso 1 1 calc R . .
C20 C 0.1709(3) 0.1473(3) 0.6209(6) 0.0364(11) Uani 1 1 d . . .
H20A H 0.1111 0.1466 0.5845 0.044 Uiso 1 1 calc R . .
C21 C 0.2078(4) 0.1239(4) 0.7521(6) 0.0322(12) Uani 1 1 d . . .
C22 C 0.2946(4) 0.1225(3) 0.7525(6) 0.0289(11) Uani 1 1 d . . .
H22A H 0.3357 0.1016 0.8240 0.035 Uiso 1 1 calc R . .
C23 C 0.4971(4) 0.1962(4) 0.6334(8) 0.0602(17) Uani 1 1 d . . .
H23A H 0.4798 0.2421 0.5939 0.090 Uiso 1 1 calc R . .
H23B H 0.5487 0.1819 0.6078 0.090 Uiso 1 1 calc R . .
H23C H 0.5046 0.2003 0.7282 0.090 Uiso 1 1 calc R . .
C24 C 0.3996(6) 0.1191(5) 0.3917(8) 0.079(2) Uani 1 1 d . . .
H24A H 0.3798 0.1644 0.3522 0.119 Uiso 1 1 calc R . .
H24B H 0.3591 0.0820 0.3634 0.119 Uiso 1 1 calc R . .
H24C H 0.4514 0.1067 0.3645 0.119 Uiso 1 1 calc R . .
C25 C 0.4571(5) 0.0410(4) 0.6534(12) 0.098(4) Uani 1 1 d . . .
H25A H 0.4662 0.0458 0.7482 0.147 Uiso 1 1 calc R . .
H25B H 0.5088 0.0294 0.6255 0.147 Uiso 1 1 calc R . .
H25C H 0.4174 0.0030 0.6267 0.147 Uiso 1 1 calc R . .
C26 C 0.0746(6) 0.1345(5) 0.9370(11) 0.095(4) Uani 1 1 d . . .
H26A H 0.0489 0.1073 0.9990 0.143 Uiso 1 1 calc R . .
H26B H 0.0327 0.1494 0.8640 0.143 Uiso 1 1 calc R . .
H26C H 0.1015 0.1765 0.9803 0.143 Uiso 1 1 calc R . .
C27 C 0.2331(5) 0.0434(4) 1.0140(8) 0.072(2) Uani 1 1 d . . .
H27A H 0.2725 0.0134 0.9796 0.108 Uiso 1 1 calc R . .
H27B H 0.2063 0.0155 1.0738 0.108 Uiso 1 1 calc R . .
H27C H 0.2616 0.0837 1.0605 0.108 Uiso 1 1 calc R . .
C28 C 0.0979(5) -0.0035(5) 0.7905(9) 0.082(3) Uani 1 1 d . . .
H28A H 0.1374 -0.0343 0.7582 0.123 Uiso 1 1 calc R . .
H28B H 0.0565 0.0123 0.7175 0.123 Uiso 1 1 calc R . .
H28C H 0.0714 -0.0298 0.8525 0.123 Uiso 1 1 calc R . .
B3 B 0.2006(4) 0.3064(3) 0.9436(6) 0.0325(10) Uani 1 1 d . . .
H3 H 0.1370 0.2845 0.9167 0.039 Uiso 1 1 calc R . .
B4 B 0.2887(5) 0.2527(3) 0.9916(7) 0.0325(12) Uani 1 1 d . . .
H4 H 0.2884 0.1935 1.0042 0.039 Uiso 1 1 calc R . .
B5 B 0.3689(3) 0.3028(3) 0.9333(6) 0.0328(10) Uani 1 1 d . . .
H5 H 0.4235 0.2791 0.8993 0.039 Uiso 1 1 calc R . .
B6 B 0.2946(4) 0.4345(3) 0.9861(6) 0.0373(12) Uani 1 1 d . . .
H6 H 0.2964 0.4940 0.9839 0.045 Uiso 1 1 calc R . .
B7 B 0.2108(4) 0.3870(3) 1.0355(6) 0.0414(13) Uani 1 1 d . . .
H7 H 0.1573 0.4147 1.0656 0.050 Uiso 1 1 calc R . .
B8 B 0.2518(4) 0.3056(3) 1.1114(5) 0.0412(13) Uani 1 1 d . . .
H8 H 0.2252 0.2806 1.1921 0.049 Uiso 1 1 calc R . .
B9 B 0.3595(4) 0.3032(3) 1.1068(6) 0.0397(12) Uani 1 1 d . . .
H9 H 0.4043 0.2761 1.1843 0.048 Uiso 1 1 calc R . .
B10 B 0.3860(4) 0.3830(3) 1.0289(6) 0.0395(12) Uani 1 1 d . . .
H10 H 0.4480 0.4080 1.0551 0.047 Uiso 1 1 calc R . .
B11 B 0.3122(4) 0.3865(3) 1.1361(6) 0.0419(13) Uani 1 1 d . . .
H11 H 0.3255 0.4143 1.2325 0.050 Uiso 1 1 calc R . .
Si1 Si 0.41621(11) 0.12733(9) 0.57615(18) 0.0456(4) Uani 1 1 d . . .
Si2 Si 0.15312(10) 0.07708(8) 0.87463(17) 0.0409(3) Uani 1 1 d . . .
O1 O 0.3372(2) 0.3273(2) 0.6089(4) 0.0356(8) Uani 1 1 d . . .
N1 N 0.1329(3) 0.3294(3) 0.6084(5) 0.0407(10) Uani 1 1 d . . .
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
Er1 O1 2.348(3) . ?
Er1 N1 2.510(4) . ?
Er1 B3 2.597(5) . ?
Er1 B4 2.603(7) . ?
Er1 B5 2.620(6) . ?
Er1 C22 2.641(6) . ?
Er1 C19 2.650(5) . ?
Er1 C20 2.665(5) . ?
Er1 C21 2.667(7) . ?
Er1 C18 2.668(4) . ?
Er1 C2 2.715(4) . ?
Er1 C1 2.731(5) . ?
C1 C11 1.532(7) . ?
C1 C2 1.588(6) . ?
C1 B5 1.645(7) . ?
C1 B6 1.711(7) . ?
C1 B10 1.736(7) . ?
C2 C14 1.532(7) . ?
C2 B3 1.664(7) . ?
C2 B6 1.724(7) . ?
C2 B7 1.735(7) . ?
C11 C12 1.497(7) . ?
C12 O1 1.449(6) . ?
C13 O1 1.446(6) . ?
C14 C15 1.513(9) . ?
C15 N1 1.466(8) . ?
C16 N1 1.463(8) . ?
C17 N1 1.501(8) . ?
C18 C22 1.420(7) . ?
C18 C19 1.423(7) . ?
C18 Si1 1.873(5) . ?
C19 C20 1.404(7) . ?
C20 C21 1.439(9) . ?
C21 C22 1.413(7) . ?
C21 Si2 1.872(6) . ?
C23 Si1 1.850(8) . ?
C24 Si1 1.868(8) . ?
C25 Si1 1.851(8) . ?
C26 Si2 1.858(8) . ?
C27 Si2 1.863(8) . ?
C28 Si2 1.869(8) . ?
B3 B4 1.742(9) . ?
B3 B7 1.753(8) . ?
B3 B8 1.775(9) . ?
B4 B8 1.754(8) . ?
B4 B9 1.764(9) . ?
B4 B5 1.787(9) . ?
B5 B10 1.769(8) . ?
B5 B9 1.810(8) . ?
B6 B11 1.752(8) . ?
B6 B10 1.755(9) . ?
B6 B7 1.768(9) . ?
B7 B8 1.767(9) . ?
B7 B11 1.786(10) . ?
B8 B9 1.762(9) . ?
B8 B11 1.782(9) . ?
B9 B10 1.765(8) . ?
B9 B11 1.770(9) . ?
B10 B11 1.764(9) . ?
