#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/10/4061086.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_4061086
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0494869
_journal_year                    2004
_chemical_formula_moiety
'C33H20N5O6Re2  S1O3C1F3  C4H10O1 C1.50H3O0.5'
_chemical_formula_sum            'C39.5 H33 F3 N5 O10.5 Re2 S'
_chemical_formula_weight         1207.17
_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                114.060(13)
_cell_angle_beta                 92.889(11)
_cell_angle_gamma                99.020(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3373(8)
_cell_length_b                   14.2816(17)
_cell_length_c                   16.949(3)
_cell_measurement_temperature    200(2)
_cell_volume                     2238.4(5)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.791
_cod_original_formula_sum        'C39.50 H33 F3 N5 O10.50 Re2 S'
_cod_database_code               4061086
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 0.8911(10) 0.7396(7) 0.5268(6) 0.030(2) Uani 1 1 d . . .
C2 C 0.7315(9) 0.7812(7) 0.4179(6) 0.0260(19) Uani 1 1 d . . .
C3 C 0.7031(10) 0.5817(9) 0.3987(6) 0.036(2) Uani 1 1 d . . .
C4 C 1.4582(9) 1.2967(7) 0.3865(7) 0.029(2) Uani 1 1 d . . .
C5 C 1.7130(9) 1.2986(9) 0.3614(6) 0.032(2) Uani 1 1 d . . .
C6 C 1.6163(10) 1.2617(7) 0.4944(6) 0.030(2) Uani 1 1 d . . .
C7 C 1.4397(9) 1.0029(7) 0.3974(6) 0.0276(19) Uani 1 1 d . . .
H7 H 1.5287 1.0025 0.4139 0.033 Uiso 1 1 calc R . .
C8 C 1.3427(8) 0.9277(7) 0.4020(6) 0.0222(17) Uani 1 1 d . . .
H8 H 1.3656 0.877 0.4202 0.027 Uiso 1 1 calc R . .
C9 C 1.2081(8) 0.9268(7) 0.3791(5) 0.0205(17) Uani 1 1 d . . .
C10 C 1.1868(8) 1.0037(7) 0.3514(6) 0.028(2) Uani 1 1 d . . .
H10 H 1.0991 1.0075 0.3354 0.034 Uiso 1 1 calc R . .
C11 C 1.2899(9) 1.0734(7) 0.3470(6) 0.029(2) Uani 1 1 d . . .
H11 H 1.2711 1.1225 0.3255 0.034 Uiso 1 1 calc R . .
C12 C 1.1036(8) 0.8543(7) 0.3864(5) 0.0202(17) Uani 1 1 d . . .
C13 C 1.0123(8) 0.7970(7) 0.3956(5) 0.0223(18) Uani 1 1 d . . .
C14 C 1.0609(9) 0.5623(7) 0.4306(6) 0.0272(19) Uani 1 1 d . . .
H14 H 1.0473 0.5956 0.4899 0.033 Uiso 1 1 calc R . .
C15 C 1.1511(10) 0.4977(8) 0.4095(6) 0.033(2) Uani 1 1 d . . .
H15 H 1.1966 0.4848 0.453 0.04 Uiso 1 1 calc R . .
C16 C 1.1741(12) 0.4521(10) 0.3243(8) 0.050(3) Uani 1 1 d . . .
H16 H 1.2377 0.4084 0.3079 0.06 Uiso 1 1 calc R . .
C17 C 1.1036(13) 0.4707(10) 0.2630(7) 0.048(3) Uani 1 1 d . . .
H17 H 1.1178 0.4394 0.2036 0.057 Uiso 1 1 calc R . .
C18 C 1.0120(10) 0.5349(8) 0.2876(6) 0.030(2) Uani 1 1 d . . .
C19 C 0.9269(9) 0.5545(8) 0.2253(6) 0.029(2) Uani 1 1 d . . .
C20 C 0.9338(14) 0.5135(11) 0.1368(7) 0.055(3) Uani 1 1 d . . .
H20 H 0.9956 0.47 0.1132 0.066 Uiso 1 1 calc R . .
C21 C 0.8519(14) 0.5351(12) 0.0824(7) 0.060(4) Uani 1 1 d . . .
H21 H 0.8562 0.5073 0.0215 0.072 Uiso 1 1 calc R . .
C22 C 0.7651(11) 0.5972(11) 0.1187(7) 0.048(3) Uani 1 1 d . . .
H22 H 0.7067 0.6133 0.083 0.058 Uiso 1 1 calc R . .
C23 C 0.7613(10) 0.6374(8) 0.2080(6) 0.035(2) Uani 1 1 d . . .
H23 H 0.7001 0.6813 0.2323 0.042 Uiso 1 1 calc R . .
C24 C 1.4279(10) 1.1242(8) 0.1798(6) 0.034(2) Uani 1 1 d . . .
H24 H 1.3986 1.1888 0.203 0.04 Uiso 1 1 calc R . .
C25 C 1.3773(11) 1.0527(9) 0.0971(7) 0.040(2) Uani 1 1 d . . .
H25 H 1.3131 1.0674 0.064 0.048 Uiso 1 1 calc R . .
C26 C 1.4205(11) 0.9593(11) 0.0624(7) 0.049(3) Uani 1 1 d . . .
H26 H 1.3854 0.9085 0.0054 0.059 Uiso 1 1 calc R . .
C27 C 1.5166(10) 0.9397(8) 0.1121(6) 0.035(2) Uani 1 1 d . . .
H27 H 1.5486 0.8762 0.0893 0.042 Uiso 1 1 calc R . .
C28 C 1.5634(9) 1.0150(7) 0.1949(6) 0.0256(18) Uani 1 1 d . . .
C29 C 1.6665(8) 1.0033(7) 0.2530(6) 0.0239(18) Uani 1 1 d . . .
C30 C 1.7334(10) 0.9218(8) 0.2267(7) 0.033(2) Uani 1 1 d . . .
H30 H 1.7167 0.8702 0.1683 0.04 Uiso 1 1 calc R . .
C31 C 1.8244(9) 0.9155(8) 0.2855(7) 0.032(2) Uani 1 1 d . . .
H31 H 1.8691 0.8584 0.2684 0.039 Uiso 1 1 calc R . .
C32 C 1.8506(8) 0.9938(7) 0.3704(6) 0.0268(19) Uani 1 1 d . . .
H32 H 1.9129 0.9908 0.412 0.032 Uiso 1 1 calc R . .
C33 C 1.7843(8) 1.0752(8) 0.3923(6) 0.0256(19) Uani 1 1 d . . .
H33 H 1.8038 1.1298 0.4495 0.031 Uiso 1 1 calc R . .
C34 C 0.553(2) 0.6210(18) 0.8920(14) 0.096(6) Uani 1 1 d . . .
C101 C 0.578(2) 0.289(2) 0.8010(18) 0.152(12) Uani 1 1 d . . .
H10A H 0.5471 0.213 0.7688 0.228 Uiso 1 1 calc R . .
H10B H 0.5491 0.324 0.7663 0.228 Uiso 1 1 calc R . .
H10C H 0.5407 0.3132 0.8563 0.228 Uiso 1 1 calc R . .
C102 C 0.718(3) 0.312(3) 0.818(2) 0.160(12) Uani 1 1 d . . .
H10D H 0.7558 0.2937 0.7621 0.192 Uiso 1 1 calc R . .
H10E H 0.7488 0.3871 0.8545 0.192 Uiso 1 1 calc R . .
C103 C 0.871(4) 0.238(3) 0.868(2) 0.176(15) Uani 1 1 d . . .
H10F H 0.9273 0.3087 0.8986 0.211 Uiso 1 1 calc R . .
H10G H 0.8957 0.2099 0.8081 0.211 Uiso 1 1 calc R . .
C104 C 0.919(3) 0.180(3) 0.905(2) 0.169(13) Uani 1 1 d . . .
H10H H 0.932 0.2194 0.9688 0.253 Uiso 1 1 calc R . .
H10I H 1.003 0.1643 0.8847 0.253 Uiso 1 1 calc R . .
H10J H 0.8552 0.1146 0.8893 0.253 Uiso 1 1 calc R . .
O111 O 0.2099(19) 0.9124(16) 0.8953(12) 0.062(5) Uiso 0.5 1 d P . .
C202 C 0.122(3) 0.870(2) 0.8697(19) 0.062(7) Uiso 0.5 1 d P . .
C203 C 0.124(5) 0.764(4) 0.860(3) 0.117(15) Uiso 0.5 1 d P . .
H20D H 0.0995 0.7153 0.7988 0.176 Uiso 0.5 1 calc PR . .
H20E H 0.0611 0.746 0.8954 0.176 Uiso 0.5 1 calc PR . .
H20F H 0.213 0.7606 0.88 0.176 Uiso 0.5 1 calc PR . .
F1 F 0.4691(11) 0.6839(14) 0.8913(11) 0.151(6) Uani 1 1 d . . .
F2 F 0.5087(14) 0.5708(14) 0.9406(12) 0.168(7) Uani 1 1 d . . .
F3 F 0.5418(17) 0.5472(12) 0.8124(10) 0.175(7) Uani 1 1 d . . .
N1 N 1.4176(6) 1.0759(5) 0.3716(4) 0.0183(14) Uani 1 1 d . . .
N2 N 0.9903(7) 0.5807(5) 0.3707(4) 0.0212(15) Uani 1 1 d . . .
N3 N 0.8405(8) 0.6169(6) 0.2612(5) 0.0282(17) Uani 1 1 d . . .
N4 N 1.5183(7) 1.1059(6) 0.2295(5) 0.0220(15) Uani 1 1 d . . .
N5 N 1.6913(7) 1.0808(6) 0.3351(5) 0.0206(14) Uani 1 1 d . . .
O1 O 0.9167(7) 0.7709(6) 0.6001(4) 0.0411(18) Uani 1 1 d . . .
O2 O 0.6540(7) 0.8329(6) 0.4240(5) 0.0413(18) Uani 1 1 d . . .
O3 O 0.6141(8) 0.5223(6) 0.3984(6) 0.054(2) Uani 1 1 d . . .
O4 O 1.3856(7) 1.3526(6) 0.3958(5) 0.0401(18) Uani 1 1 d . . .
O5 O 1.8004(8) 1.3602(6) 0.3582(6) 0.0444(19) Uani 1 1 d . . .
O6 O 1.6391(8) 1.2968(6) 0.5680(5) 0.0438(19) Uani 1 1 d . . .
O7 O 0.7022(12) 0.7642(9) 1.0157(6) 0.082(3) Uani 1 1 d . . .
O8 O 0.7905(11) 0.6144(8) 0.9300(6) 0.065(3) Uani 1 1 d . . .
O9 O 0.7452(11) 0.7320(8) 0.8683(7) 0.071(3) Uani 1 1 d . . .
O10 O 0.7570(19) 0.255(3) 0.8589(16) 0.203(13) Uani 1 1 d . . .
C201 C 0.022(4) 0.862(4) 0.808(3) 0.110(14) Uiso 0.5 1 d P . .
H20A H 0.0188 0.9323 0.8123 0.165 Uiso 0.5 1 calc PR . .
H20B H -0.0626 0.8319 0.8198 0.165 Uiso 0.5 1 calc PR . .
H20C H 0.0399 0.8179 0.75 0.165 Uiso 0.5 1 calc PR . .
Re1 Re 0.85247(3) 0.68736(2) 0.40219(2) 0.01919(12) Uani 1 1 d . . .
Re2 Re 1.57374(3) 1.19945(2) 0.36882(2) 0.01880(12) Uani 1 1 d . . .
S1 S 0.7175(3) 0.6920(2) 0.93163(17) 0.0400(6) 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 O1 1.136(12) . ?
C1 Re1 1.928(10) . ?
C2 O2 1.153(11) . ?
C2 Re1 1.923(9) . ?
C3 O3 1.148(13) . ?
C3 Re1 1.963(11) . ?
C4 O4 1.150(11) . ?
C4 Re2 1.913(9) . ?
C5 O5 1.180(12) . ?
C5 Re2 1.901(10) . ?
C6 O6 1.134(12) . ?
C6 Re2 1.938(10) . ?
C7 N1 1.329(12) . ?
C7 C8 1.380(12) . ?
C8 C9 1.422(11) . ?
C9 C10 1.401(12) . ?
C9 C12 1.423(11) . ?
C10 C11 1.367(13) . ?
C11 N1 1.355(11) . ?
C12 C13 1.209(12) . ?
C13 Re1 2.131(9) . ?
C14 N2 1.354(12) . ?
C14 C15 1.372(14) . ?
C15 C16 1.373(15) . ?
C16 C17 1.375(15) . ?
C17 C18 1.383(15) . ?
C18 N2 1.338(12) . ?
C18 C19 1.481(13) . ?
C19 N3 1.350(12) . ?
C19 C20 1.381(14) . ?
C20 C21 1.376(17) . ?
C21 C22 1.353(18) . ?
C22 C23 1.389(15) . ?
C23 N3 1.336(12) . ?
C24 N4 1.351(11) . ?
C24 C25 1.367(14) . ?
C25 C26 1.378(17) . ?
C26 C27 1.404(15) . ?
C27 C28 1.377(12) . ?
C28 N4 1.358(11) . ?
C28 C29 1.490(12) . ?
C29 N5 1.358(11) . ?
C29 C30 1.375(13) . ?
C30 C31 1.375(14) . ?
C31 C32 1.396(14) . ?
C32 C33 1.372(13) . ?
C33 N5 1.364(11) . ?
C34 F3 1.32(2) . ?
C34 F1 1.34(2) . ?
C34 F2 1.35(2) . ?
C34 S1 1.78(2) . ?
C101 C102 1.42(3) . ?
C102 O10 1.36(3) . ?
C103 O10 1.25(3) . ?
C103 C104 1.36(3) . ?
O111 C202 0.98(3) . ?
C202 C201 1.39(5) . ?
C202 C203 1.45(5) . ?
N1 Re2 2.214(7) . ?
N2 Re1 2.175(8) . ?
N3 Re1 2.170(8) . ?
N4 Re2 2.177(7) . ?
N5 Re2 2.146(7) . ?
O7 S1 1.412(9) . ?
O8 S1 1.428(9) . ?
O9 S1 1.428(10) . ?
