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#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/27/4062771.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_4062771
loop_
_publ_author_name
'Filippou, Alexander C.'
'Philippopoulos, Athanassios I.'
'Portius, Peter'
'Schnakenburg, Gregor'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049625m
_journal_year                    2004
_chemical_formula_moiety         'C62 H64 Ge P4 W, 1.5(C6 H6)'
_chemical_formula_sum            'C71 H73 Ge P4 W'
_chemical_formula_weight         1306.61
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.65(4)
_cell_angle_beta                 104.64(4)
_cell_angle_gamma                112.72(4)
_cell_formula_units_Z            2
_cell_length_a                   14.406(5)
_cell_length_b                   14.792(6)
_cell_length_c                   16.554(6)
_cell_measurement_temperature    180(2)
_cell_volume                     3041.0(19)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.427
_cod_database_code               4062771
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
C1 C 0.8849(4) 0.6510(3) 0.7699(3) 0.0284(10) Uani 1 1 d . . .
C2 C 0.8089(4) 0.5495(3) 0.7720(3) 0.0309(10) Uani 1 1 d . . .
C3 C 0.8293(4) 0.5418(3) 0.8541(3) 0.0315(11) Uani 1 1 d . . .
C4 C 0.9210(4) 0.6351(4) 0.9101(3) 0.0336(11) Uani 1 1 d . . .
C5 C 0.9542(4) 0.6998(3) 0.8609(3) 0.0297(10) Uani 1 1 d . . .
C6 C 0.9457(4) 0.6516(4) 0.7054(3) 0.0371(11) Uani 1 1 d . . .
H6C H 0.9832 0.7212 0.7017 0.044 Uiso 1 1 calc R . .
H6B H 0.8951 0.6090 0.6483 0.044 Uiso 1 1 calc R . .
H6A H 0.9976 0.6249 0.7253 0.044 Uiso 1 1 calc R . .
C7 C 0.7256(4) 0.4710(4) 0.6921(4) 0.0439(12) Uani 1 1 d . . .
H7C H 0.6821 0.4114 0.7081 0.053 Uiso 1 1 calc R . .
H7B H 0.7604 0.4512 0.6539 0.053 Uiso 1 1 calc R . .
H7A H 0.6798 0.4992 0.6619 0.053 Uiso 1 1 calc R . .
C8 C 0.7763(5) 0.4531(4) 0.8881(4) 0.0519(15) Uani 1 1 d . . .
H8C H 0.8290 0.4307 0.9162 0.062 Uiso 1 1 calc R . .
H8B H 0.7191 0.3973 0.8400 0.062 Uiso 1 1 calc R . .
H8A H 0.7460 0.4734 0.9300 0.062 Uiso 1 1 calc R . .
C9 C 0.9694(5) 0.6524(4) 1.0052(4) 0.0527(14) Uiso 1 1 d . . .
H9C H 1.0366 0.7145 1.0273 0.063 Uiso 1 1 calc R . .
H9B H 0.9832 0.5947 1.0166 0.063 Uiso 1 1 calc R . .
H9A H 0.9200 0.6594 1.0341 0.063 Uiso 1 1 calc R . .
C10 C 1.0496(4) 0.8011(4) 0.8885(4) 0.0416(12) Uani 1 1 d . . .
H10C H 1.0807 0.8219 0.9517 0.050 Uiso 1 1 calc R . .
H10B H 1.0277 0.8514 0.8684 0.050 Uiso 1 1 calc R . .
H10A H 1.1028 0.7960 0.8635 0.050 Uiso 1 1 calc R . .
C11 C 0.8623(3) 0.9597(3) 0.9266(3) 0.0269(9) Uani 1 1 d . . .
H11A H 0.8730 0.9914 0.9868 0.032 Uiso 1 1 calc R . .
H11B H 0.9022 0.9182 0.9279 0.032 Uiso 1 1 calc R . .
C12 C 0.9020(4) 1.0415(3) 0.8795(3) 0.0326(11) Uani 1 1 d . . .
H12A H 0.9809 1.0767 0.9024 0.039 Uiso 1 1 calc R . .
H12B H 0.8748 1.0923 0.8907 0.039 Uiso 1 1 calc R . .
C14 C 0.4668(3) 0.6367(3) 0.5527(3) 0.0256(9) Uani 1 1 d . . .
H14A H 0.4114 0.5659 0.5376 0.031 Uiso 1 1 calc R . .
H14B H 0.4341 0.6767 0.5235 0.031 Uiso 1 1 calc R . .
C13 C 0.5596(3) 0.6393(3) 0.5220(3) 0.0246(9) Uani 1 1 d . . .
H13A H 0.5355 0.6176 0.4581 0.030 Uiso 1 1 calc R . .
H13B H 0.5874 0.5933 0.5457 0.030 Uiso 1 1 calc R . .
C33 C 0.8347(3) 1.0865(3) 0.7149(3) 0.0296(10) Uani 1 1 d . . .
C34 C 0.7850(4) 1.1396(3) 0.7480(4) 0.0420(13) Uani 1 1 d . . .
H34A H 0.7721 1.1319 0.8008 0.050 Uiso 1 1 calc R . .
C35 C 0.7540(5) 1.2035(4) 0.7054(5) 0.0597(18) Uani 1 1 d . . .
H35A H 0.7196 1.2382 0.7289 0.072 Uiso 1 1 calc R . .
C36 C 0.7727(4) 1.2168(4) 0.6295(5) 0.0567(17) Uani 1 1 d . . .
H36A H 0.7521 1.2611 0.6009 0.068 Uiso 1 1 calc R . .
C37 C 0.8219(4) 1.1650(4) 0.5950(4) 0.0485(14) Uani 1 1 d . . .
H37A H 0.8341 1.1729 0.5420 0.058 Uiso 1 1 calc R . .
C38 C 0.8533(4) 1.1015(3) 0.6379(3) 0.0364(11) Uani 1 1 d . . .
H38A H 0.8883 1.0675 0.6142 0.044 Uiso 1 1 calc R . .
C27 C 0.9865(3) 1.0070(3) 0.7454(3) 0.0264(9) Uani 1 1 d . . .
C32 C 1.0774(4) 1.0994(4) 0.7867(3) 0.0378(11) Uani 1 1 d . . .
H32A H 1.0728 1.1526 0.8220 0.045 Uiso 1 1 calc R . .
C31 C 1.1745(4) 1.1133(4) 0.7759(4) 0.0479(14) Uani 1 1 d . . .
H31A H 1.2358 1.1758 0.8049 0.057 Uiso 1 1 calc R . .
C30 C 1.1829(4) 1.0382(4) 0.7239(4) 0.0456(13) Uani 1 1 d . . .
H30A H 1.2498 1.0484 0.7177 0.055 Uiso 1 1 calc R . .
C29 C 1.0935(4) 0.9479(4) 0.6808(3) 0.0391(12) Uani 1 1 d . . .
H29A H 1.0982 0.8963 0.6436 0.047 Uiso 1 1 calc R . .
C28 C 0.9957(4) 0.9325(3) 0.6920(3) 0.0292(10) Uani 1 1 d . . .
H28A H 0.9346 0.8699 0.6625 0.035 Uiso 1 1 calc R . .
C39 C 0.6043(3) 0.8301(3) 0.4843(3) 0.0243(9) Uani 1 1 d . . .
C44 C 0.6090(4) 0.9250(3) 0.5116(3) 0.0279(10) Uani 1 1 d . . .
H44A H 0.6375 0.9585 0.5715 0.034 Uiso 1 1 calc R . .
C43 C 0.5718(4) 0.9715(4) 0.4513(3) 0.0380(12) Uani 1 1 d . . .
H43A H 0.5775 1.0375 0.4704 0.046 Uiso 1 1 calc R . .
C42 C 0.5272(4) 0.9231(4) 0.3649(3) 0.0407(12) Uani 1 1 d . . .
H42A H 0.5008 0.9548 0.3245 0.049 Uiso 1 1 calc R . .
C41 C 0.5211(4) 0.8276(4) 0.3367(3) 0.0389(12) Uani 1 1 d . . .
H41A H 0.4899 0.7934 0.2769 0.047 Uiso 1 1 calc R . .
C40 C 0.5606(4) 0.7821(3) 0.3959(3) 0.0324(10) Uani 1 1 d . . .
H40A H 0.5579 0.7175 0.3761 0.039 Uiso 1 1 calc R . .
C45 C 0.7662(3) 0.7664(3) 0.5158(3) 0.0230(9) Uani 1 1 d . . .
C50 C 0.8177(4) 0.8411(3) 0.4775(3) 0.0319(10) Uani 1 1 d . . .
H50A H 0.7974 0.8946 0.4726 0.038 Uiso 1 1 calc R . .
C49 C 0.8978(4) 0.8383(4) 0.4468(3) 0.0400(12) Uani 1 1 d . . .
H49A H 0.9321 0.8896 0.4211 0.048 Uiso 1 1 calc R . .
C48 C 0.9279(4) 0.7606(4) 0.4535(3) 0.0422(13) Uani 1 1 d . . .
H48A H 0.9827 0.7586 0.4323 0.051 Uiso 1 1 calc R . .
C47 C 0.8785(4) 0.6856(4) 0.4910(3) 0.0381(12) Uani 1 1 d . . .
H47A H 0.8988 0.6319 0.4949 0.046 Uiso 1 1 calc R . .
C46 C 0.7987(4) 0.6892(3) 0.5231(3) 0.0295(10) Uani 1 1 d . . .
H46A H 0.7663 0.6387 0.5502 0.035 Uiso 1 1 calc R . .
C51 C 0.4145(3) 0.7309(3) 0.6868(3) 0.0220(9) Uani 1 1 d . . .
C52 C 0.3922(3) 0.7978(3) 0.6418(3) 0.0277(10) Uani 1 1 d . . .
H52A H 0.4270 0.8188 0.6013 0.033 Uiso 1 1 calc R . .
C53 C 0.3202(4) 0.8342(4) 0.6552(3) 0.0358(11) Uani 1 1 d . . .
H53A H 0.3055 0.8789 0.6234 0.043 Uiso 1 1 calc R . .
C54 C 0.2695(4) 0.8051(4) 0.7151(3) 0.0361(11) Uani 1 1 d . . .
H54A H 0.2201 0.8295 0.7245 0.043 Uiso 1 1 calc R . .
C55 C 0.2923(4) 0.7400(3) 0.7608(3) 0.0342(11) Uani 1 1 d . . .
H55A H 0.2584 0.7204 0.8021 0.041 Uiso 1 1 calc R . .
C56 C 0.3640(4) 0.7028(3) 0.7472(3) 0.0281(10) Uani 1 1 d . . .
H56A H 0.3784 0.6581 0.7792 0.034 Uiso 1 1 calc R . .
C57 C 0.4793(3) 0.5731(3) 0.7098(3) 0.0234(9) Uani 1 1 d . . .
C58 C 0.3782(4) 0.4929(3) 0.6712(3) 0.0268(9) Uani 1 1 d . . .
H58A H 0.3273 0.4989 0.6256 0.032 Uiso 1 1 calc R . .
C59 C 0.3504(4) 0.4039(3) 0.6982(3) 0.0308(10) Uani 1 1 d . . .
H59A H 0.2813 0.3493 0.6705 0.037 Uiso 1 1 calc R . .
C60 C 0.4230(4) 0.3946(3) 0.7653(3) 0.0321(11) Uani 1 1 d . . .
H60A H 0.4041 0.3334 0.7831 0.039 Uiso 1 1 calc R . .
C61 C 0.5231(4) 0.4742(3) 0.8063(3) 0.0325(10) Uani 1 1 d . . .
H61A H 0.5725 0.4689 0.8536 0.039 Uiso 1 1 calc R . .
C62 C 0.5513(4) 0.5629(3) 0.7776(3) 0.0272(10) Uani 1 1 d . . .
H62A H 0.6208 0.6170 0.8049 0.033 Uiso 1 1 calc R . .
C21 C 0.6608(4) 0.9649(3) 0.9007(3) 0.0259(9) Uani 1 1 d . . .
C26 C 0.5900(4) 0.9846(3) 0.8403(3) 0.0337(11) Uani 1 1 d . . .
H26A H 0.5697 0.9538 0.7806 0.040 Uiso 1 1 calc R . .
C25 C 0.5479(5) 1.0498(4) 0.8668(4) 0.0476(14) Uani 1 1 d . . .
H25A H 0.4987 1.0623 0.8250 0.057 Uiso 1 1 calc R . .
C24 C 0.5774(5) 1.0957(4) 0.9525(4) 0.0484(14) Uani 1 1 d . . .
H24A H 0.5501 1.1411 0.9703 0.058 Uiso 1 1 calc R . .
C23 C 0.6479(4) 1.0754(4) 1.0137(4) 0.0472(14) Uani 1 1 d . . .
H23A H 0.6682 1.1067 1.0733 0.057 Uiso 1 1 calc R . .
C22 C 0.6884(4) 1.0099(3) 0.9881(3) 0.0354(11) Uani 1 1 d . . .
H22A H 0.7353 0.9955 1.0303 0.042 Uiso 1 1 calc R . .
C15 C 0.6804(4) 0.7894(3) 0.9346(3) 0.0264(9) Uani 1 1 d . . .
C20 C 0.5818(4) 0.7596(3) 0.9470(3) 0.0338(11) Uani 1 1 d . . .
H20A H 0.5360 0.7890 0.9246 0.041 Uiso 1 1 calc R . .
C19 C 0.5505(4) 0.6865(4) 0.9923(3) 0.0420(12) Uani 1 1 d . . .
H19A H 0.4833 0.6666 1.0007 0.050 Uiso 1 1 calc R . .
C18 C 0.6156(5) 0.6429(4) 1.0250(3) 0.0415(12) Uani 1 1 d . . .
H18A H 0.5933 0.5931 1.0556 0.050 Uiso 1 1 calc R . .
C17 C 0.7139(4) 0.6720(4) 1.0130(3) 0.0383(12) Uani 1 1 d . . .
H17A H 0.7591 0.6421 1.0356 0.046 Uiso 1 1 calc R . .
C16 C 0.7466(4) 0.7446(3) 0.9682(3) 0.0328(10) Uani 1 1 d . . .
H16A H 0.8140 0.7642 0.9602 0.039 Uiso 1 1 calc R . .
C63 C 0.7812(5) 0.4345(4) 1.1144(4) 0.0523(15) Uani 1 1 d . . .
H63 H 0.7249 0.3724 1.0771 0.063 Uiso 1 1 calc R . .
C64 C 0.7593(5) 0.5098(4) 1.1522(4) 0.0476(14) Uani 1 1 d . . .
H64 H 0.6874 0.4990 1.1416 0.057 Uiso 1 1 calc R . .
C65 C 0.8410(5) 0.5999(4) 1.2049(4) 0.0467(13) Uani 1 1 d . . .
H65 H 0.8256 0.6517 1.2300 0.056 Uiso 1 1 calc R . .
C66 C 0.9461(5) 0.6157(5) 1.2215(4) 0.0579(16) Uani 1 1 d . . .
H67 H 1.0026 0.6783 1.2577 0.070 Uiso 1 1 calc R . .
C67 C 0.9683(5) 0.5404(6) 1.1855(5) 0.0620(19) Uani 1 1 d . . .
H67 H 1.0403 0.5506 1.1979 0.074 Uiso 1 1 calc R . .
C68 C 0.8878(6) 0.4513(6) 1.1321(5) 0.0600(19) Uani 1 1 d . . .
H68 H 0.9039 0.4002 1.1066 0.072 Uiso 1 1 calc R . .
C69 C 1.0427(5) 0.5514(4) 0.4450(5) 0.0568(17) Uani 1 1 d . . 1
H69 H 1.0725 0.5873 0.4074 0.068 Uiso 1 1 calc R . 1
C70 C 0.9396(5) 0.4777(5) 0.4141(4) 0.0581(16) Uani 1 1 d . A 1
H70 H 0.8977 0.4619 0.3552 0.070 Uiso 1 1 calc R A 1
C71 C 0.8970(5) 0.4263(4) 0.4704(5) 0.0608(18) Uani 1 1 d . . 1
H71 H 0.8254 0.3752 0.4497 0.073 Uiso 1 1 calc R . 1
Ge Ge 0.79537(3) 0.72881(3) 0.74663(3) 0.02095(10) Uani 1 1 d . . .
P1 P 0.71797(8) 0.87887(8) 0.86708(7) 0.0210(2) Uani 1 1 d . . .
P2 P 0.85682(8) 0.98577(8) 0.76006(7) 0.0219(2) Uani 1 1 d . . .
P3 P 0.66454(8) 0.77218(7) 0.56208(7) 0.0192(2) Uani 1 1 d . . .
P4 P 0.51762(8) 0.69098(7) 0.67213(7) 0.0197(2) Uani 1 1 d . . .
W W 0.700774(13) 0.822768(11) 0.717094(10) 0.01749(6) Uani 1 1 d . . .
H72 H 0.628(3) 0.895(3) 0.688(2) 0.007(9) Uiso 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 C5 1.478(7) . ?
C1 C2 1.489(6) . ?
C1 C6 1.542(6) . ?
C1 Ge 2.037(4) . ?
C2 C3 1.346(7) . ?
C2 C7 1.500(7) . ?
C3 C4 1.463(7) . ?
C3 C8 1.504(6) . ?
C4 C5 1.363(6) . ?
C4 C9 1.493(8) . ?
C5 C10 1.500(7) . ?
C6 H6C 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6A 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7A 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8A 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9A 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10A 0.9800 . ?
C11 C12 1.530(6) . ?
C11 P1 1.858(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 P2 1.875(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C13 1.534(6) . ?
C14 P4 1.866(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C13 P3 1.854(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C33 C38 1.395(7) . ?
C33 C34 1.396(6) . ?
C33 P2 1.851(4) . ?
C34 C35 1.391(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.373(9) . ?
C35 H35A 0.9500 . ?
C36 C37 1.387(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.392(7) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C27 C28 1.388(6) . ?
C27 C32 1.402(7) . ?
C27 P2 1.856(4) . ?
C32 C31 1.394(7) . ?
C32 H32A 0.9500 . ?
C31 C30 1.376(8) . ?
C31 H31A 0.9500 . ?
C30 C29 1.380(8) . ?
C30 H30A 0.9500 . ?
C29 C28 1.402(6) . ?
C29 H29A 0.9500 . ?
C28 H28A 0.9500 . ?
C39 C44 1.387(6) . ?
C39 C40 1.397(6) . ?
C39 P3 1.857(4) . ?
C44 C43 1.398(6) . ?
C44 H44A 0.9500 . ?
C43 C42 1.370(8) . ?
C43 H43A 0.9500 . ?
C42 C41 1.389(7) . ?
C42 H42A 0.9500 . ?
C41 C40 1.388(7) . ?
C41 H41A 0.9500 . ?
C40 H40A 0.9500 . ?
C45 C46 1.400(6) . ?
C45 C50 1.401(6) . ?
C45 P3 1.841(4) . ?
C50 C49 1.387(6) . ?
C50 H50A 0.9500 . ?
C49 C48 1.384(7) . ?
C49 H49A 0.9500 . ?
C48 C47 1.385(7) . ?
C48 H48A 0.9500 . ?
C47 C46 1.398(6) . ?
C47 H47A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C56 1.395(6) . ?
C51 C52 1.400(6) . ?
C51 P4 1.853(4) . ?
C52 C53 1.389(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.392(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.385(7) . ?
C54 H54A 0.9500 . ?
C55 C56 1.394(6) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C58 1.389(6) . ?
C57 C62 1.392(6) . ?
C57 P4 1.858(4) . ?
C58 C59 1.390(6) . ?
C58 H58A 0.9500 . ?
C59 C60 1.382(7) . ?
C59 H59A 0.9500 . ?
C60 C61 1.381(7) . ?
C60 H60A 0.9500 . ?
C61 C62 1.401(6) . ?
C61 H61A 0.9500 . ?
C62 H62A 0.9500 . ?
C21 C26 1.385(7) . ?
C21 C22 1.395(6) . ?
C21 P1 1.859(4) . ?
C26 C25 1.400(6) . ?
C26 H26A 0.9500 . ?
C25 C24 1.368(8) . ?
C25 H25A 0.9500 . ?
C24 C23 1.393(8) . ?
C24 H24A 0.9500 . ?
C23 C22 1.382(7) . ?
C23 H23A 0.9500 . ?
C22 H22A 0.9500 . ?
C15 C20 1.393(6) . ?
C15 C16 1.405(7) . ?
C15 P1 1.855(4) . ?
C20 C19 1.394(6) . ?
C20 H20A 0.9500 . ?
C19 C18 1.376(8) . ?
C19 H19A 0.9500 . ?
C18 C17 1.388(7) . ?
C18 H18A 0.9500 . ?
C17 C16 1.387(6) . ?
C17 H17A 0.9500 . ?
C16 H16A 0.9500 . ?
C63 C64 1.385(8) . ?
C63 C68 1.400(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.372(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.377(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.362(10) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C71 1.366(10) 2_766 ?
C69 C70 1.368(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.392(9) . ?
C70 H70 0.9500 . ?
C71 C69 1.366(10) 2_766 ?
C71 H71 0.9500 . ?
Ge W 2.3099(10) . ?
P1 W 2.4282(15) . ?
P2 W 2.433(2) . ?
P3 W 2.4345(15) . ?
P4 W 2.442(2) . ?
W H72 1.79(3) . ?
