#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300677.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_4300677
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0517927
_journal_year                    2006
_chemical_formula_sum            'C53.5 H58 Cl2 Hf O2 P2'
_chemical_formula_weight         1044.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.915(4)
_cell_angle_beta                 97.924(4)
_cell_angle_gamma                95.791(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8846(4)
_cell_length_b                   11.8345(5)
_cell_length_c                   21.7236(9)
_cell_measurement_temperature    173(2)
_cell_volume                     2450.25(18)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.415
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C53.50 H58 Cl2 Hf O2 P2'
_cod_database_code               4300677
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
Hf Hf 0.333196(16) 0.547871(14) 0.253735(8) 0.02828(6) Uani 1 1 d . . .
Cl1 Cl 0.17503(12) 0.68110(12) 0.28548(7) 0.0457(3) Uani 1 1 d . . .
Cl2 Cl 0.22478(12) 0.38648(10) 0.28967(7) 0.0416(2) Uani 1 1 d . . .
P1 P 0.51227(11) 0.67083(9) 0.36194(5) 0.02710(18) Uani 1 1 d . . .
P2 P 0.43975(11) 0.71855(9) 0.18931(5) 0.02871(19) Uani 1 1 d . . .
O1 O 0.5129(3) 0.4854(3) 0.25758(14) 0.0287(5) Uani 1 1 d . . .
O2 O 0.2696(4) 0.5002(3) 0.16222(15) 0.0355(7) Uani 1 1 d . . .
C1 C 0.6360(4) 0.5037(3) 0.29612(17) 0.0250(6) Uani 1 1 d . . .
C2 C 0.6607(4) 0.5966(4) 0.34900(19) 0.0278(7) Uani 1 1 d . . .
C3 C 0.7903(5) 0.6238(5) 0.3865(2) 0.0378(9) Uani 1 1 d . . .
H3A H 0.8073 0.6868 0.4221 0.045 Uiso 1 1 calc R . .
C4 C 0.8942(5) 0.5584(5) 0.3715(3) 0.0461(12) Uani 1 1 d . . .
H4A H 0.9839 0.5783 0.3958 0.055 Uiso 1 1 calc R . .
C5 C 0.8672(5) 0.4635(5) 0.3209(2) 0.0394(10) Uani 1 1 d . . .
H5A H 0.9394 0.4187 0.3121 0.047 Uiso 1 1 calc R . .
C6 C 0.7384(4) 0.4311(4) 0.28214(19) 0.0291(7) Uani 1 1 d . . .
C7 C 0.4640(5) 0.6509(4) 0.4380(2) 0.0341(8) Uani 1 1 d . . .
C8 C 0.3279(6) 0.6108(5) 0.4398(3) 0.0483(12) Uani 1 1 d . . .
H8A H 0.2627 0.5929 0.4017 0.058 Uiso 1 1 calc R . .
C9 C 0.2860(8) 0.5966(6) 0.4968(3) 0.0609(17) Uani 1 1 d . . .
H9A H 0.1924 0.5704 0.4979 0.073 Uiso 1 1 calc R . .
C10 C 0.3819(8) 0.6210(5) 0.5519(3) 0.0558(16) Uani 1 1 d . . .
H10A H 0.3542 0.6105 0.5908 0.067 Uiso 1 1 calc R . .
C11 C 0.5162(8) 0.6601(6) 0.5506(3) 0.0570(16) Uani 1 1 d . . .
H11A H 0.5814 0.6768 0.5887 0.068 Uiso 1 1 calc R . .
C12 C 0.5579(6) 0.6757(6) 0.4936(3) 0.0492(13) Uani 1 1 d . . .
H12A H 0.6512 0.7035 0.4930 0.059 Uiso 1 1 calc R . .
C13 C 0.5731(5) 0.8256(4) 0.3766(2) 0.0331(8) Uani 1 1 d . . .
C14 C 0.4967(6) 0.9027(5) 0.4093(3) 0.0441(11) Uani 1 1 d . . .
H14A H 0.4193 0.8739 0.4259 0.053 Uiso 1 1 calc R . .
C15 C 0.5338(8) 1.0218(5) 0.4175(3) 0.0545(14) Uani 1 1 d . . .
H15A H 0.4802 1.0742 0.4387 0.065 Uiso 1 1 calc R . .
C16 C 0.6494(8) 1.0643(5) 0.3946(3) 0.0572(16) Uani 1 1 d . . .
H16A H 0.6754 1.1457 0.4007 0.069 Uiso 1 1 calc R . .
C17 C 0.7263(7) 0.9879(5) 0.3630(3) 0.0534(14) Uani 1 1 d . . .
H17A H 0.8056 1.0171 0.3477 0.064 Uiso 1 1 calc R . .
C18 C 0.6883(5) 0.8680(4) 0.3533(2) 0.0397(9) Uani 1 1 d . . .
H18A H 0.7404 0.8159 0.3309 0.048 Uiso 1 1 calc R . .
C19 C 0.7089(5) 0.3228(4) 0.2286(2) 0.0341(8) Uani 1 1 d . . .
C20 C 0.8350(7) 0.2568(6) 0.2252(3) 0.0525(14) Uani 1 1 d . . .
H20A H 0.8617 0.2344 0.2659 0.079 Uiso 1 1 calc R . .
H20B H 0.9117 0.3070 0.2162 0.079 Uiso 1 1 calc R . .
H20C H 0.8117 0.1871 0.1913 0.079 Uiso 1 1 calc R . .
C21 C 0.6719(6) 0.3542(5) 0.1637(2) 0.0421(10) Uani 1 1 d . . .
H21A H 0.5910 0.3958 0.1637 0.063 Uiso 1 1 calc R . .
H21B H 0.6511 0.2831 0.1307 0.063 Uiso 1 1 calc R . .
H21C H 0.7497 0.4038 0.1552 0.063 Uiso 1 1 calc R . .
C22 C 0.5905(6) 0.2398(5) 0.2408(3) 0.0472(12) Uani 1 1 d . . .
H22A H 0.5083 0.2794 0.2431 0.071 Uiso 1 1 calc R . .
H22B H 0.6172 0.2159 0.2811 0.071 Uiso 1 1 calc R . .
H22C H 0.5703 0.1712 0.2062 0.071 Uiso 1 1 calc R . .
C31 C 0.2985(4) 0.5270(4) 0.1069(2) 0.0313(8) Uani 1 1 d . . .
C32 C 0.3850(5) 0.6300(4) 0.1103(2) 0.0312(8) Uani 1 1 d . . .
C33 C 0.4230(6) 0.6589(5) 0.0553(2) 0.0410(10) Uani 1 1 d . . .
H33A H 0.4830 0.7280 0.0576 0.049 Uiso 1 1 calc R . .
C34 C 0.3720(6) 0.5856(6) -0.0029(2) 0.0487(12) Uani 1 1 d . . .
H34A H 0.3976 0.6041 -0.0407 0.058 Uiso 1 1 calc R . .
C35 C 0.2834(6) 0.4849(5) -0.0058(2) 0.0446(11) Uani 1 1 d . . .
H35A H 0.2488 0.4365 -0.0462 0.053 Uiso 1 1 calc R . .
C36 C 0.2433(5) 0.4520(4) 0.0479(2) 0.0379(9) Uani 1 1 d . . .
C37 C 0.6227(4) 0.7645(4) 0.1915(2) 0.0323(8) Uani 1 1 d . . .
C38 C 0.7078(5) 0.6774(4) 0.1938(2) 0.0372(9) Uani 1 1 d . . .
H38A H 0.6685 0.6000 0.1922 0.045 Uiso 1 1 calc R . .
C39 C 0.8496(5) 0.7034(5) 0.1985(3) 0.0439(11) Uani 1 1 d . . .
H39A H 0.9072 0.6441 0.2000 0.053 Uiso 1 1 calc R . .
C40 C 0.9065(6) 0.8162(6) 0.2010(3) 0.0504(13) Uani 1 1 d . . .
H40A H 1.0036 0.8347 0.2054 0.061 Uiso 1 1 calc R . .
C41 C 0.8225(6) 0.9021(5) 0.1972(3) 0.0510(13) Uani 1 1 d . . .
H41A H 0.8620 0.9788 0.1973 0.061 Uiso 1 1 calc R . .
C42 C 0.6804(5) 0.8769(5) 0.1931(3) 0.0425(10) Uani 1 1 d . . .
H42A H 0.6233 0.9365 0.1914 0.051 Uiso 1 1 calc R . .
C43 C 0.3554(4) 0.8494(4) 0.1897(2) 0.0316(8) Uani 1 1 d . . .
C44 C 0.3831(6) 0.9361(4) 0.2447(3) 0.0416(10) Uani 1 1 d . . .
H44A H 0.4446 0.9261 0.2803 0.050 Uiso 1 1 calc R . .
C45 C 0.3211(6) 1.0371(5) 0.2478(3) 0.0467(12) Uani 1 1 d . . .
H45A H 0.3427 1.0968 0.2849 0.056 Uiso 1 1 calc R . .
C46 C 0.2281(6) 1.0506(5) 0.1967(3) 0.0505(13) Uani 1 1 d . . .
H46A H 0.1848 1.1190 0.1989 0.061 Uiso 1 1 calc R . .
C47 C 0.1984(6) 0.9635(5) 0.1422(3) 0.0515(13) Uani 1 1 d . . .
H47A H 0.1344 0.9723 0.1072 0.062 Uiso 1 1 calc R . .
C48 C 0.2622(6) 0.8631(5) 0.1389(3) 0.0420(10) Uani 1 1 d . . .
H48A H 0.2415 0.8038 0.1015 0.050 Uiso 1 1 calc R . .
C49 C 0.1444(7) 0.3412(5) 0.0445(3) 0.0501(13) Uani 1 1 d . . .
C50 C 0.0168(7) 0.3713(7) 0.0745(4) 0.069(2) Uani 1 1 d . . .
H50A H -0.0447 0.2998 0.0723 0.103 Uiso 1 1 calc R . .
H50B H -0.0319 0.4224 0.0512 0.103 Uiso 1 1 calc R . .
H50C H 0.0457 0.4108 0.1190 0.103 Uiso 1 1 calc R . .
C51 C 0.0957(11) 0.2765(7) -0.0244(4) 0.080(3) Uani 1 1 d . . .
H51A H 0.1755 0.2554 -0.0441 0.119 Uiso 1 1 calc R . .
H51B H 0.0465 0.3267 -0.0481 0.119 Uiso 1 1 calc R . .
H51C H 0.0338 0.2060 -0.0251 0.119 Uiso 1 1 calc R . .
C52 C 0.2186(10) 0.2577(5) 0.0799(4) 0.071(2) Uani 1 1 d . . .
H52A H 0.2989 0.2375 0.0604 0.107 Uiso 1 1 calc R . .
H52B H 0.1553 0.1871 0.0772 0.107 Uiso 1 1 calc R . .
H52C H 0.2488 0.2956 0.1246 0.107 Uiso 1 1 calc R . .
C60 C 1.0521(19) 1.2915(13) 0.4259(7) 0.075(4) Uani 0.543(11) 1 d PD A 1
H60A H 1.1242 1.3419 0.4575 0.113 Uiso 0.543(11) 1 calc PR A 1
H60B H 0.9636 1.2932 0.4413 0.113 Uiso 0.543(11) 1 calc PR A 1
H60C H 1.0456 1.3189 0.3859 0.113 Uiso 0.543(11) 1 calc PR A 1
C61 C 1.088(2) 1.1643(11) 0.4145(6) 0.120(4) Uani 0.543(11) 1 d PGDU A 1
C62 C 1.076(2) 1.0999(14) 0.3530(6) 0.124(4) Uani 0.543(11) 1 d PGDU A 1
H62A H 1.0520 1.1349 0.3178 0.148 Uiso 0.543(11) 1 calc PR A 1
C63 C 1.0980(19) 0.9842(14) 0.3430(7) 0.124(4) Uani 0.543(11) 1 d PGU A 1
H63A H 1.0894 0.9401 0.3010 0.148 Uiso 0.543(11) 1 calc PR A 1
C64 C 1.1328(19) 0.9329(11) 0.3945(9) 0.118(4) Uani 0.543(11) 1 d PGU A 1
H64A H 1.1480 0.8538 0.3877 0.142 Uiso 0.543(11) 1 calc PR A 1
C65 C 1.1454(19) 0.9974(13) 0.4561(7) 0.128(4) Uani 0.543(11) 1 d PGU A 1
H65A H 1.1692 0.9623 0.4913 0.154 Uiso 0.543(11) 1 calc PR A 1
C66 C 1.123(2) 1.1131(13) 0.4660(6) 0.121(4) Uani 0.543(11) 1 d PGDU A 1
H66 H 1.1318 1.1572 0.5081 0.145 Uiso 0.543(11) 1 calc PR A 1
C60' C 1.121(2) 0.8801(17) 0.4372(10) 0.086(6) Uiso 0.457(11) 1 d PD A 2
H60D H 1.2193 0.8738 0.4444 0.129 Uiso 0.457(11) 1 calc PR A 2
H60E H 1.0747 0.8203 0.4006 0.129 Uiso 0.457(11) 1 calc PR A 2
H60F H 1.0811 0.8693 0.4750 0.129 Uiso 0.457(11) 1 calc PR A 2
C61' C 1.099(2) 1.0032(14) 0.4238(8) 0.122(5) Uiso 0.457(11) 1 d PGDU A 2
C62' C 1.052(2) 1.0855(16) 0.4678(8) 0.124(5) Uiso 0.457(11) 1 d PGDU A 2
H62B H 1.0331 1.0677 0.5068 0.149 Uiso 0.457(11) 1 calc PR A 2
C63' C 1.034(2) 1.1939(14) 0.4547(10) 0.124(5) Uiso 0.457(11) 1 d PGU A 2
H63B H 1.0020 1.2502 0.4847 0.149 Uiso 0.457(11) 1 calc PR A 2
C64' C 1.062(2) 1.2200(15) 0.3976(11) 0.120(5) Uiso 0.457(11) 1 d PGU A 2
H64B H 1.0492 1.2941 0.3887 0.144 Uiso 0.457(11) 1 calc PR A 2
C65' C 1.108(2) 1.1377(18) 0.3536(9) 0.125(5) Uiso 0.457(11) 1 d PGU A 2
H65B H 1.1275 1.1555 0.3146 0.150 Uiso 0.457(11) 1 calc PR A 2
C66' C 1.127(2) 1.0293(16) 0.3668(8) 0.122(5) Uiso 0.457(11) 1 d PGDU A 2
H66' H 1.1586 0.9730 0.3367 0.146 Uiso 0.457(11) 1 calc PR A 2
C71 C 0.200(3) -0.045(3) -0.0437(12) 0.112(8) Uani 0.50 1 d PDU B -1
H71A H 0.1421 -0.0515 -0.0849 0.168 Uiso 0.50 1 calc PR B -1
H71B H 0.1684 0.0109 -0.0114 0.168 Uiso 0.50 1 calc PR B -1
H71C H 0.1944 -0.1213 -0.0318 0.168 Uiso 0.50 1 calc PR B -1
C72 C 0.346(2) -0.006(2) -0.0483(10) 0.091(6) Uani 0.50 1 d PDU B -1
H72A H 0.3702 -0.0589 -0.0851 0.109 Uiso 0.50 1 calc PR B -1
H72B H 0.3479 0.0716 -0.0594 0.109 Uiso 0.50 1 calc PR B -1
C73 C 0.4600(17) 0.004(3) 0.0054(13) 0.115(9) Uani 0.50 1 d PDU B -1
H73A H 0.4387 0.0613 0.0409 0.138 Uiso 0.50 1 calc PR B -1
H73B H 0.4527 -0.0720 0.0186 0.138 Uiso 0.50 1 calc PR B -1
C74 C 0.606(2) 0.034(3) 0.0016(14) 0.119(9) Uani 0.50 1 d PDU B -1
H74A H 0.6239 -0.0223 -0.0351 0.143 Uiso 0.50 1 calc PR B -1
H74B H 0.6109 0.1102 -0.0112 0.143 Uiso 0.50 1 calc PR B -1
C75 C 0.724(3) 0.044(3) 0.0501(14) 0.124(10) Uani 0.50 1 d PDU B -1
H75A H 0.8081 0.0525 0.0314 0.186 Uiso 0.50 1 calc PR B -1
H75B H 0.7202 -0.0265 0.0679 0.186 Uiso 0.50 1 calc PR B -1
H75C H 0.7236 0.1115 0.0838 0.186 Uiso 0.50 1 calc PR B -1
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
Hf O2 1.956(3) . ?
Hf O1 1.989(3) . ?
Hf Cl2 2.4058(11) . ?
Hf Cl1 2.4060(12) . ?
Hf P1 2.7954(11) . ?
Hf P2 2.8628(11) . ?
P1 C2 1.812(4) . ?
P1 C13 1.823(5) . ?
P1 C7 1.832(5) . ?
P2 C32 1.812(4) . ?
P2 C37 1.827(5) . ?
P2 C43 1.831(4) . ?
O1 C1 1.351(4) . ?
O2 C31 1.359(5) . ?
C1 C2 1.407(6) . ?
C1 C6 1.420(5) . ?
C2 C3 1.392(6) . ?
C3 C4 1.385(7) . ?
C4 C5 1.390(7) . ?
C5 C6 1.400(6) . ?
C6 C19 1.531(6) . ?
C7 C12 1.380(7) . ?
C7 C8 1.389(8) . ?
C8 C9 1.393(8) . ?
C9 C10 1.384(11) . ?
C10 C11 1.367(11) . ?
C11 C12 1.398(8) . ?
C13 C14 1.395(7) . ?
C13 C18 1.395(7) . ?
C14 C15 1.391(8) . ?
C15 C16 1.393(10) . ?
C16 C17 1.384(10) . ?
C17 C18 1.399(7) . ?
C19 C21 1.531(7) . ?
C19 C22 1.536(7) . ?
C19 C20 1.539(7) . ?
C31 C32 1.400(6) . ?
C31 C36 1.417(6) . ?
C32 C33 1.393(6) . ?
C33 C34 1.387(8) . ?
C34 C35 1.392(9) . ?
C35 C36 1.391(8) . ?
C36 C49 1.538(8) . ?
C37 C42 1.386(7) . ?
C37 C38 1.398(6) . ?
C38 C39 1.390(7) . ?
C39 C40 1.383(8) . ?
C40 C41 1.383(9) . ?
C41 C42 1.394(8) . ?
C43 C48 1.382(6) . ?
C43 C44 1.394(7) . ?
C44 C45 1.392(7) . ?
C45 C46 1.384(8) . ?
C46 C47 1.389(9) . ?
C47 C48 1.395(7) . ?
C49 C51 1.534(8) . ?
C49 C50 1.540(11) . ?
C49 C52 1.544(9) . ?
C60 C61 1.564(17) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C60' C61' 1.568(18) . ?
C61' C62' 1.3900 . ?
C61' C66' 1.3900 . ?
C62' C63' 1.3900 . ?
C63' C64' 1.3900 . ?
C64' C65' 1.3900 . ?
C65' C66' 1.3900 . ?
C71 C72 1.495(16) . ?
C72 C73 1.483(17) . ?
C73 C74 1.465(16) . ?
C74 C75 1.441(17) . ?
