#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/15/4061525.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_4061525
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050302f
_journal_year                    2005
_chemical_formula_sum            'C54 H88 Hf Li N3 O4 Si2'
_chemical_formula_weight         542.44
_chemical_name_common            'Hf amide'
_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                 119.699(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.139(4)
_cell_length_b                   17.466(3)
_cell_length_c                   17.762(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5696.8(17)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.265
_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 2/c'
_cod_original_formula_sum        'C54 H88 Hf1 Li1 N3 O4 Si2'
_cod_database_code               4061525
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
C1 C 0.4794(3) 0.5323(3) 0.6746(3) 0.0396(10) Uani 1 1 d . . .
H1A H 0.5217 0.5030 0.6822 0.059 Uiso 1 1 calc R . .
H1B H 0.4618 0.5650 0.6233 0.059 Uiso 1 1 calc R . .
H1C H 0.4406 0.4970 0.6670 0.059 Uiso 1 1 calc R . .
C2 C 0.4442(3) 0.7308(3) 0.5550(3) 0.0449(12) Uani 1 1 d . . .
H2A H 0.3921 0.7283 0.5127 0.067 Uiso 1 1 calc R . .
H2B H 0.4658 0.6798 0.5621 0.067 Uiso 1 1 calc R . .
H2C H 0.4681 0.7664 0.5343 0.067 Uiso 1 1 calc R . .
C3 C 0.4314(3) 0.8364(3) 0.6320(4) 0.0444(12) Uani 1 1 d . . .
H3A H 0.4601 0.8688 0.6151 0.067 Uiso 1 1 calc R . .
H3B H 0.4391 0.8527 0.6887 0.067 Uiso 1 1 calc R . .
H3C H 0.3796 0.8410 0.5888 0.067 Uiso 1 1 calc R . .
C4 C 0.71337(19) 0.6363(2) 0.8358(2) 0.0227(7) Uani 1 1 d . . .
C5 C 0.6930(2) 0.5517(2) 0.8118(3) 0.0292(8) Uani 1 1 d . . .
H5A H 0.6944 0.5397 0.7588 0.044 Uiso 1 1 calc R . .
H5B H 0.6439 0.5424 0.8023 0.044 Uiso 1 1 calc R . .
H5C H 0.7279 0.5190 0.8592 0.044 Uiso 1 1 calc R . .
C6 C 0.7173(2) 0.6498(3) 0.9231(3) 0.0312(9) Uani 1 1 d . . .
H6A H 0.7557 0.6177 0.9674 0.047 Uiso 1 1 calc R . .
H6B H 0.6704 0.6365 0.9185 0.047 Uiso 1 1 calc R . .
H6C H 0.7282 0.7038 0.9393 0.047 Uiso 1 1 calc R . .
C7 C 0.7884(2) 0.6491(3) 0.8442(3) 0.0312(9) Uani 1 1 d . . .
H7A H 0.8018 0.7032 0.8568 0.047 Uiso 1 1 calc R . .
H7B H 0.7865 0.6349 0.7898 0.047 Uiso 1 1 calc R . .
H7C H 0.8246 0.6175 0.8915 0.047 Uiso 1 1 calc R . .
C8 C 0.64015(19) 0.6715(2) 0.6448(2) 0.0248(7) Uani 1 1 d . . .
C9 C 0.6076(2) 0.6031(3) 0.6012(3) 0.0349(9) Uani 1 1 d . . .
H9 H 0.5798 0.5742 0.6198 0.042 Uiso 1 1 calc R . .
C10 C 0.6144(3) 0.5761(3) 0.5324(3) 0.0432(11) Uani 1 1 d . . .
H10 H 0.5937 0.5282 0.5069 0.052 Uiso 1 1 calc R . .
C11 C 0.6511(3) 0.6186(4) 0.5009(3) 0.0494(14) Uani 1 1 d . . .
H11 H 0.6548 0.6010 0.4526 0.059 Uiso 1 1 calc R . .
C12 C 0.6820(3) 0.6864(4) 0.5403(4) 0.0523(15) Uani 1 1 d . . .
H12 H 0.7079 0.7157 0.5195 0.063 Uiso 1 1 calc R . .
C13 C 0.6762(2) 0.7133(3) 0.6100(3) 0.0360(10) Uani 1 1 d . . .
H13 H 0.6972 0.7613 0.6349 0.043 Uiso 1 1 calc R . .
C14 C 0.6700(2) 0.8039(2) 0.7652(3) 0.0262(8) Uani 1 1 d . . .
C15 C 0.6317(3) 0.8574(3) 0.6991(3) 0.0383(10) Uani 1 1 d . . .
H15 H 0.5934 0.8398 0.6450 0.046 Uiso 1 1 calc R . .
C16 C 0.6478(4) 0.9359(3) 0.7099(4) 0.0530(14) Uani 1 1 d . . .
H16 H 0.6204 0.9704 0.6637 0.064 Uiso 1 1 calc R . .
C17 C 0.7037(3) 0.9631(3) 0.7878(4) 0.0478(13) Uani 1 1 d . . .
H17 H 0.7150 1.0161 0.7951 0.057 Uiso 1 1 calc R . .
C18 C 0.7427(3) 0.9125(3) 0.8547(4) 0.0423(11) Uani 1 1 d . . .
H18 H 0.7808 0.9308 0.9086 0.051 Uiso 1 1 calc R . .
C19 C 0.7262(2) 0.8349(2) 0.8434(3) 0.0313(9) Uani 1 1 d . . .
H19 H 0.7539 0.8011 0.8904 0.038 Uiso 1 1 calc R . .
C20 C 0.8641(3) 0.7754(3) 0.7174(4) 0.0454(11) Uani 1 1 d . . .
H20A H 0.8325 0.7359 0.7218 0.054 Uiso 1 1 calc R . .
H20B H 0.8539 0.7776 0.6567 0.054 Uiso 1 1 calc R . .
C21 C 0.8510(3) 0.8525(3) 0.7459(4) 0.0499(13) Uani 1 1 d . . .
H21A H 0.8594 0.8946 0.7146 0.060 Uiso 1 1 calc R . .
H21B H 0.8007 0.8564 0.7360 0.060 Uiso 1 1 calc R . .
C22 C 0.9051(3) 0.8545(3) 0.8397(4) 0.0503(13) Uani 1 1 d . . .
H22A H 0.9179 0.9078 0.8608 0.060 Uiso 1 1 calc R . .
H22B H 0.8867 0.8277 0.8741 0.060 Uiso 1 1 calc R . .
C23 C 0.9679(3) 0.8141(4) 0.8439(5) 0.0629(17) Uani 1 1 d . . .
H23A H 1.0001 0.8507 0.8362 0.075 Uiso 1 1 calc R . .
H23B H 0.9965 0.7885 0.9007 0.075 Uiso 1 1 calc R . .
C24 C 0.8870(7) 0.5866(8) 0.6348(10) 0.167(7) Uani 1 1 d . . .
H24A H 0.9026 0.5487 0.6822 0.200 Uiso 1 1 calc R . .
H24B H 0.8484 0.6188 0.6347 0.200 Uiso 1 1 calc R . .
C25 C 0.8588(7) 0.5481(8) 0.5554(9) 0.144(5) Uani 1 1 d . . .
H25A H 0.8141 0.5735 0.5104 0.173 Uiso 1 1 calc R . .
H25B H 0.8472 0.4942 0.5611 0.173 Uiso 1 1 calc R . .
C26 C 0.9151(11) 0.5522(7) 0.5351(8) 0.175(8) Uani 1 1 d . . .
H26A H 0.8950 0.5564 0.4717 0.210 Uiso 1 1 calc R . .
H26B H 0.9466 0.5062 0.5563 0.210 Uiso 1 1 calc R . .
C27 C 0.9559(10) 0.6208(8) 0.5791(9) 0.179(8) Uani 1 1 d . . .
H27A H 1.0083 0.6139 0.5990 0.215 Uiso 1 1 calc R . .
H27B H 0.9379 0.6655 0.5397 0.215 Uiso 1 1 calc R . .
Hf1 Hf 0.5000 0.697102(12) 0.7500 0.02233(9) Uani 1 2 d S . .
Li1 Li 1.0000 0.6931(6) 0.7500 0.042(3) Uani 1 2 d S . .
N1 N 0.5000 0.5792(3) 0.7500 0.0275(10) Uani 1 2 d S . .
N2 N 0.45413(18) 0.7569(2) 0.6369(2) 0.0295(7) Uani 1 1 d . . .
O1 O 0.93946(17) 0.7584(2) 0.7752(2) 0.0445(8) Uani 1 1 d . . .
O2 O 0.9452(2) 0.6319(2) 0.6497(3) 0.0611(11) Uani 1 1 d . . .
Si1 Si 0.63635(5) 0.70008(6) 0.74729(7) 0.0198(2) 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
C1 N1 1.441(5) . ?
C2 N2 1.439(6) . ?
C3 N2 1.457(7) . ?
C4 C7 1.533(5) . ?
C4 C6 1.529(6) . ?
C4 C5 1.539(5) . ?
C4 Si1 1.957(4) . ?
C8 C13 1.400(6) . ?
C8 C9 1.404(6) . ?
C8 Si1 1.928(4) . ?
C9 C10 1.382(6) . ?
C10 C11 1.377(8) . ?
C11 C12 1.366(8) . ?
C12 C13 1.385(7) . ?
C14 C15 1.401(6) . ?
C14 C19 1.413(6) . ?
C14 Si1 1.917(4) . ?
C15 C16 1.403(7) . ?
C16 C17 1.383(9) . ?
C17 C18 1.379(8) . ?
C18 C19 1.390(6) . ?
C20 O1 1.436(6) . ?
C20 C21 1.511(8) . ?
C21 C22 1.483(8) . ?
C22 C23 1.474(8) . ?
C23 O1 1.439(7) . ?
C24 C25 1.401(14) . ?
C24 O2 1.373(9) . ?
C25 C26 1.408(18) . ?
C26 C27 1.459(15) . ?
C27 O2 1.394(11) . ?
Hf1 N2 2.033(3) 2_656 ?
Hf1 N2 2.033(3) . ?
Hf1 N1 2.060(5) . ?
Hf1 Si1 2.9069(11) 2_656 ?
Hf1 Si1 2.9069(11) . ?
Li1 O2 1.901(7) . ?
Li1 O2 1.901(7) 2_756 ?
Li1 O1 1.925(7) . ?
Li1 O1 1.925(7) 2_756 ?
N1 C1 1.441(5) 2_656 ?
