#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/08/4060829.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_4060829
loop_
_publ_author_name
'Ren, Tong'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0109096
_journal_year                    2002
_chemical_formula_sum            'C60 H47 Br F6 Fe N5 O11 P2 Pt Re S2'
_chemical_formula_weight         1771.14
_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                91.743(1)
_cell_angle_beta                 94.729(1)
_cell_angle_gamma                95.635(1)
_cell_formula_units_Z            2
_cell_length_a                   10.5791(3)
_cell_length_b                   16.8007(3)
_cell_length_c                   19.7839(5)
_cell_measurement_temperature    153
_cell_volume                     3484.78(15)
_diffrn_ambient_temperature      153
_exptl_crystal_density_diffrn    1.688
_refine_ls_R_factor_obs          0.0600
_refine_ls_wR_factor_obs         0.1422
_cod_database_code               4060829
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt Pt 0.59047(3) 0.76779(2) 0.835816(14) 0.02133(9) Uani 1 d . .
Fe Fe 0.74427(11) 0.83421(7) 1.04032(5) 0.0226(2) Uani 1 d . .
P1 P 0.7007(2) 0.88555(13) 0.87652(10) 0.0215(4) Uani 1 d . .
C1 C 0.6378(8) 0.7309(5) 1.0078(4) 0.024(2) Uani 1 d . .
C2 C 0.6164(9) 0.7527(5) 1.0770(4) 0.029(2) Uani 1 d . .
H2 H 0.5389(9) 0.7634(5) 1.0925(4) 0.043 Uiso 1 calc R .
C3 C 0.7347(9) 0.7548(5) 1.1173(4) 0.031(2) Uani 1 d . .
H3 H 0.7477(9) 0.7674(5) 1.1637(4) 0.047 Uiso 1 calc R .
C4 C 0.8296(8) 0.7345(5) 1.0749(4) 0.025(2) Uani 1 d . .
H4 H 0.9150(8) 0.7309(5) 1.0886(4) 0.038 Uiso 1 calc R .
C5 C 0.7703(8) 0.7205(5) 1.0068(4) 0.026(2) Uani 1 d . .
H5 H 0.8110(8) 0.7069(5) 0.9688(4) 0.038 Uiso 1 calc R .
C6 C 0.3803(8) 0.7598(5) 0.9664(4) 0.027(2) Uani 1 d . .
C7 C 0.3352(8) 0.8294(6) 0.9450(4) 0.033(2) Uani 1 d . .
H7 H 0.3763(8) 0.8583(6) 0.9124(4) 0.049 Uiso 1 calc R .
C8 C 0.2293(9) 0.8575(6) 0.9710(4) 0.032(2) Uani 1 d . .
H8 H 0.2004(9) 0.9053(6) 0.9568(4) 0.048 Uiso 1 calc R .
C9 C 0.1665(8) 0.8123(6) 1.0192(4) 0.031(2) Uani 1 d . .
H9 H 0.0951(8) 0.8303(6) 1.0368(4) 0.047 Uiso 1 calc R .
C10 C 0.2091(9) 0.7421(6) 1.0408(5) 0.035(2) Uani 1 d . .
H10 H 0.1659(9) 0.7121(6) 1.0720(5) 0.053 Uiso 1 calc R .
C11 C 0.3169(8) 0.7163(6) 1.0158(4) 0.033(2) Uani 1 d . .
H11 H 0.3480(8) 0.6697(6) 1.0316(4) 0.049 Uiso 1 calc R .
C12 C 0.4775(9) 0.6134(5) 0.9244(4) 0.030(2) Uani 1 d . .
C13 C 0.3505(10) 0.5827(6) 0.9058(4) 0.040(2) Uani 1 d . .
H13 H 0.2860(10) 0.6166(6) 0.9021(4) 0.060 Uiso 1 calc R .
C14 C 0.3235(12) 0.5015(7) 0.8933(5) 0.052(3) Uani 1 d . .
H14 H 0.2393(12) 0.4810(7) 0.8821(5) 0.078 Uiso 1 calc R .
C15 C 0.4142(15) 0.4508(6) 0.8967(5) 0.059(4) Uani 1 d . .
H15 H 0.3930(15) 0.3962(6) 0.8878(5) 0.088 Uiso 1 calc R .
C16 C 0.5428(13) 0.4815(6) 0.9141(5) 0.048(3) Uani 1 d . .
H16 H 0.6071(13) 0.4475(6) 0.9152(5) 0.072 Uiso 1 calc R .
C17 C 0.5722(10) 0.5625(5) 0.9292(4) 0.033(2) Uani 1 d . .
H17 H 0.6558(10) 0.5827(5) 0.9427(4) 0.049 Uiso 1 calc R .
P2 P 0.5204(2) 0.72163(13) 0.93522(10) 0.0227(4) Uani 1 d . .
C18 C 0.7398(7) 0.9138(5) 0.9651(4) 0.023(2) Uani 1 d . .
C19 C 0.6492(8) 0.9293(5) 1.0143(4) 0.026(2) Uani 1 d . .
H19 H 0.5614(8) 0.9285(5) 1.0056(4) 0.039 Uiso 1 calc R .
C20 C 0.7209(9) 0.9460(5) 1.0781(4) 0.031(2) Uani 1 d . .
H20 H 0.6870(9) 0.9583(5) 1.1186(4) 0.046 Uiso 1 calc R .
C21 C 0.8508(9) 0.9409(5) 1.0704(4) 0.029(2) Uani 1 d . .
H21 H 0.9168(9) 0.9487(5) 1.1048(4) 0.044 Uiso 1 calc R .
C22 C 0.8639(8) 0.9218(5) 1.0012(4) 0.025(2) Uani 1 d . .
H22 H 0.9401(8) 0.9155(5) 0.9823(4) 0.037 Uiso 1 calc R .
C23 C 0.6194(8) 0.9691(5) 0.8434(4) 0.027(2) Uani 1 d . .
C24 C 0.5081(8) 0.9545(6) 0.8007(4) 0.029(2) Uani 1 d . .
H24 H 0.4710(8) 0.9023(6) 0.7918(4) 0.043 Uiso 1 calc R .
C25 C 0.4514(9) 1.0188(6) 0.7709(5) 0.034(2) Uani 1 d . .
H25 H 0.3776(9) 1.0093(6) 0.7416(5) 0.052 Uiso 1 calc R .
C26 C 0.5062(9) 1.0962(6) 0.7853(5) 0.034(2) Uani 1 d . .
H26 H 0.4692(9) 1.1388(6) 0.7656(5) 0.051 Uiso 1 calc R .
C27 C 0.6170(9) 1.1108(6) 0.8294(5) 0.035(2) Uani 1 d . .
H27 H 0.6534(9) 1.1629(6) 0.8390(5) 0.052 Uiso 1 calc R .
C28 C 0.6722(8) 1.0475(5) 0.8585(4) 0.029(2) Uani 1 d . .
H28 H 0.7451(8) 1.0573(5) 0.8883(4) 0.044 Uiso 1 calc R .
C29 C 0.8567(8) 0.8910(5) 0.8417(4) 0.026(2) Uani 1 d . .
C30 C 0.8893(8) 0.9446(5) 0.7924(4) 0.028(2) Uani 1 d . .
H30 H 0.8356(8) 0.9830(5) 0.7793(4) 0.042 Uiso 1 calc R .
C31 C 1.0031(9) 0.9402(6) 0.7628(5) 0.040(2) Uani 1 d . .
H31 H 1.0251(9) 0.9759(6) 0.7298(5) 0.060 Uiso 1 calc R .
C32 C 1.0839(9) 0.8837(6) 0.7817(5) 0.038(2) Uani 1 d . .
H32 H 1.1605(9) 0.8820(6) 0.7620(5) 0.058 Uiso 1 calc R .
C33 C 1.0500(8) 0.8283(6) 0.8311(4) 0.032(2) Uani 1 d . .
H33 H 1.1028(8) 0.7891(6) 0.8436(4) 0.048 Uiso 1 calc R .
C34 C 0.9377(9) 0.8334(5) 0.8602(4) 0.030(2) Uani 1 d . .
H34 H 0.9151(9) 0.7975(5) 0.8930(4) 0.045 Uiso 1 calc R .
Re Re 1.01802(3) 0.80564(2) 0.32694(2) 0.02566(10) Uani 1 d . .
Br1 Br 1.2032(5) 0.7274(2) 0.3692(2) 0.0421(12) Uani 0.338(6) d P 1
Br2 Br 0.8139(2) 0.87160(10) 0.28866(8) 0.0328(6) Uani 0.662(6) d P 1
O1 O 1.2568(22) 0.7212(12) 0.3727(10) 0.079(7) Uiso 0.662(6) d P 2
C35 C 1.1644(17) 0.7547(10) 0.3548(8) 0.029(4) Uiso 0.662(6) d P 2
O2 O 0.7886(27) 0.8994(18) 0.2650(16) 0.056(8) Uiso 0.338(6) d P 2
C36 C 0.8793(34) 0.8638(16) 0.2865(13) 0.024(6) Uiso 0.338(6) d P 2
O3 O 1.1852(7) 0.9657(4) 0.3573(3) 0.042(2) Uani 1 d . .
C37 C 1.1220(9) 0.9067(6) 0.3452(4) 0.031(2) Uani 1 d . .
O4 O 1.0926(7) 0.8026(5) 0.1803(3) 0.058(2) Uani 1 d . .
C38 C 1.0658(8) 0.8032(6) 0.2356(4) 0.035(2) Uani 1 d . .
N1 N 0.8956(7) 0.6892(4) 0.3125(4) 0.030(2) Uani 1 d . .
C39 C 0.9411(9) 0.6239(6) 0.2861(5) 0.036(2) Uani 1 d . .
H39 H 1.0251(9) 0.6285(6) 0.2749(5) 0.054 Uiso 1 calc R .
C40 C 0.8699(9) 0.5506(6) 0.2748(5) 0.037(2) Uani 1 d . .
H40 H 0.9049(9) 0.5074(6) 0.2559(5) 0.055 Uiso 1 calc R .
C41 C 0.7436(8) 0.5426(5) 0.2925(4) 0.028(2) Uani 1 d . .
C42 C 0.6974(8) 0.6097(5) 0.3224(5) 0.031(2) Uani 1 d . .
H42 H 0.6151(8) 0.6065(5) 0.3360(5) 0.046 Uiso 1 calc R .
C43 C 0.7763(8) 0.6801(5) 0.3313(4) 0.029(2) Uani 1 d . .
H43 H 0.7450(8) 0.7239(5) 0.3516(4) 0.044 Uiso 1 calc R .
N2 N 0.5133(7) 0.3306(4) 0.2174(3) 0.0262(15) Uani 1 d . .
C44 C 0.6359(9) 0.3266(6) 0.2404(4) 0.032(2) Uani 1 d . .
H44 H 0.6704(9) 0.2779(6) 0.2372(4) 0.047 Uiso 1 calc R .
C45 C 0.7117(9) 0.3931(6) 0.2688(4) 0.032(2) Uani 1 d . .
H45 H 0.7963(9) 0.3891(6) 0.2840(4) 0.048 Uiso 1 calc R .
C46 C 0.6600(8) 0.4661(5) 0.2743(4) 0.026(2) Uani 1 d . .
C47 C 0.5319(9) 0.4678(5) 0.2563(4) 0.030(2) Uani 1 d . .
H47 H 0.4930(9) 0.5144(5) 0.2632(4) 0.044 Uiso 1 calc R .
C48 C 0.4612(8) 0.3991(5) 0.2278(4) 0.026(2) Uani 1 d . .
H48 H 0.3748(8) 0.4007(5) 0.2154(4) 0.039 Uiso 1 calc R .
N3 N 0.9500(7) 0.8070(4) 0.4298(3) 0.0262(15) Uani 1 d . .
C49 C 0.9521(9) 0.7412(6) 0.4678(4) 0.031(2) Uani 1 d . .
H49 H 0.9889(9) 0.6973(6) 0.4514(4) 0.046 Uiso 1 calc R .
C50 C 0.9019(9) 0.7370(5) 0.5300(4) 0.031(2) Uani 1 d . .
H50 H 0.9056(9) 0.6910(5) 0.5548(4) 0.046 Uiso 1 calc R .
C51 C 0.8456(8) 0.8021(5) 0.5553(4) 0.025(2) Uani 1 d . .
C52 C 0.8461(9) 0.8713(5) 0.5166(4) 0.032(2) Uani 1 d . .
H52 H 0.8118(9) 0.9165(5) 0.5324(4) 0.048 Uiso 1 calc R .
C53 C 0.8987(9) 0.8709(5) 0.4546(4) 0.030(2) Uani 1 d . .
H53 H 0.8985(9) 0.9166(5) 0.4292(4) 0.045 Uiso 1 calc R .
N4 N 0.6686(7) 0.7875(4) 0.7418(3) 0.027(2) Uani 1 d . .
C54 C 0.7740(8) 0.7499(5) 0.7335(4) 0.025(2) Uani 1 d . .
H54 H 0.8062(8) 0.7199(5) 0.7685(4) 0.038 Uiso 1 calc R .
C55 C 0.8351(8) 0.7550(5) 0.6743(4) 0.027(2) Uani 1 d . .
H55 H 0.9093(8) 0.7304(5) 0.6702(4) 0.040 Uiso 1 calc R .
C56 C 0.7839(8) 0.7976(5) 0.6205(4) 0.024(2) Uani 1 d . .
C57 C 0.6752(8) 0.8348(6) 0.6293(4) 0.029(2) Uani 1 d . .
H57 H 0.6398(8) 0.8644(6) 0.5950(4) 0.043 Uiso 1 calc R .
C58 C 0.6196(8) 0.8272(5) 0.6905(4) 0.028(2) Uani 1 d . .
H58 H 0.5451(8) 0.8510(5) 0.6957(4) 0.042 Uiso 1 calc R .
S1A S 0.06087(8) 0.40863(6) 0.14977(5) 0.0599(3) Uani 1 d G .
O1A O 0.16758(15) 0.36868(10) 0.13790(10) 0.0427(7) Uani 1 d G .
O2A O -0.0484(2) 0.38303(12) 0.10680(10) 0.492(11) Uani 1 d G .
O3A O 0.0392(2) 0.41729(13) 0.21840(8) 0.285(2) Uani 1 d G .
C1A C 0.1028(2) 0.50664(11) 0.12605(13) 0.843(3) Uani 1 d G .
F1A F 0.1557(3) 0.5110(2) 0.0700(2) 0.147(2) Uani 1 d G .
F2A F 0.1820(2) 0.54797(14) 0.1693(2) 0.969(8) Uani 1 d G .
F3A F 0.0081(3) 0.54870(15) 0.1176(2) 0.303(3) Uani 1 d G .
S1B S 0.73144(11) 0.19444(8) 0.37477(6) 0.0851(5) Uani 1 d G .
O1B O 0.6788(2) 0.16063(13) 0.31087(9) 0.0585(9) Uani 1 d G .
O2B O 0.8477(2) 0.24367(13) 0.37257(11) 0.113(2) Uani 1 d G .
O3B O 0.6422(2) 0.22747(14) 0.41432(10) 0.186(2) Uani 1 d G .
C1B C 0.7756(2) 0.11098(14) 0.42054(11) 0.276(2) Uani 1 d G .
F1B F 0.8846(3) 0.0878(2) 0.4067(2) 0.209(3) Uani 1 d G .
F2B F 0.6954(4) 0.0473(2) 0.4098(2) 0.309(5) Uani 1 d G .
F3B F 0.7864(3) 0.1232(2) 0.48605(14) 0.369(6) Uani 1 d G .
N1C N 0.5486(7) 0.8113(5) 0.4063(4) 0.400(10) Uiso 1 d G .
C1C C 0.5289(15) 0.7793(8) 0.3397(6) 0.304(8) Uiso 1 d G .
O1C O 0.5798(14) 0.7570(8) 0.4527(7) 0.387(7) Uiso 1 d G .
O2C O 0.4879(14) 0.8786(8) 0.4261(7) 0.400(8) Uiso 1 d G .
C60 C 0.8497(15) 0.4191(9) 0.4451(8) 0.247(6) Uiso 1 d . .
C61 C 1.0301(21) 0.5379(13) 0.4351(11) 0.369(11) Uiso 1 d . .
C62 C 0.4466(28) 0.3767(17) 0.4318(15) 0.485(17) Uiso 1 d . .
C63 C 0.1914(20) 0.4725(12) 0.3548(10) 0.334(10) Uiso 1 d . .
C64 C 0.4165(29) 0.5287(17) 0.4037(15) 0.477(16) Uiso 1 d . .
C65 C 0.6141(24) 0.4046(14) 0.4681(12) 0.402(13) Uiso 1 d . .
C66 C 0.3644(27) 0.6543(16) 0.2454(14) 0.463(16) Uiso 1 d . .
C67 C 0.8722(51) 0.5171(39) 0.4980(33) 0.934(47) Uiso 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
Pt N2 2.095(7) 2_666 ?
Pt N4 2.119(7) . ?
Pt P1 2.284(2) . ?
Pt P2 2.289(2) . ?
Fe C2 2.022(8) . ?
Fe C19 2.027(8) . ?
Fe C1 2.030(8) . ?
Fe C18 2.031(8) . ?
Fe C20 2.046(9) . ?
Fe C5 2.055(8) . ?
Fe C22 2.057(8) . ?
Fe C3 2.058(9) . ?
Fe C21 2.065(9) . ?
Fe C4 2.086(9) . ?
P1 C18 1.806(8) . ?
P1 C23 1.828(9) . ?
P1 C29 1.835(8) . ?
C1 C5 1.432(11) . ?
C1 C2 1.448(11) . ?
C1 P2 1.812(8) . ?
C2 C3 1.425(12) . ?
C3 C4 1.420(12) . ?
C4 C5 1.441(11) . ?
C6 C7 1.372(13) . ?
C6 C11 1.411(12) . ?
C6 P2 1.817(8) . ?
C7 C8 1.388(12) . ?
C8 C9 1.406(12) . ?
C9 C10 1.370(13) . ?
C10 C11 1.382(12) . ?
C12 C17 1.379(13) . ?
C12 C13 1.406(13) . ?
C12 P2 1.832(9) . ?
C13 C14 1.377(15) . ?
C14 C15 1.34(2) . ?
C15 C16 1.42(2) . ?
C16 C17 1.384(13) . ?
C18 C22 1.433(11) . ?
C18 C19 1.455(10) . ?
C19 C20 1.424(12) . ?
C20 C21 1.406(13) . ?
C21 C22 1.418(11) . ?
C23 C24 1.388(12) . ?
C23 C28 1.392(12) . ?
C24 C25 1.408(13) . ?
C25 C26 1.382(14) . ?
C26 C27 1.399(13) . ?
C27 C28 1.381(13) . ?
C29 C34 1.392(13) . ?
C29 C30 1.389(12) . ?
C30 C31 1.388(12) . ?
C31 C32 1.378(15) . ?
C32 C33 1.413(14) . ?
C33 C34 1.370(12) . ?
Re C35 1.89(2) . ?
Re C38 1.916(8) . ?
Re C37 1.937(9) . ?
Re C36 1.97(3) . ?
Re N3 2.213(7) . ?
Re N1 2.235(7) . ?
Re Br1 2.562(6) . ?
Re Br2 2.591(2) . ?
O1 C35 1.21(3) . ?
O2 C36 1.23(5) . ?
O3 C37 1.148(11) . ?
O4 C38 1.154(10) . ?
N1 C43 1.341(11) . ?
N1 C39 1.348(11) . ?
C39 C40 1.381(12) . ?
C40 C41 1.403(12) . ?
C41 C42 1.404(12) . ?
C41 C46 1.504(11) . ?
C42 C43 1.377(12) . ?
N2 C48 1.342(11) . ?
N2 C44 1.347(11) . ?
N2 Pt 2.095(7) 2_666 ?
C44 C45 1.385(12) . ?
C45 C46 1.396(13) . ?
C46 C47 1.376(12) . ?
C47 C48 1.390(12) . ?
N3 C53 1.347(11) . ?
N3 C49 1.357(11) . ?
C49 C50 1.380(11) . ?
C50 C51 1.395(12) . ?
C51 C52 1.412(12) . ?
C51 C56 1.493(10) . ?
C52 C53 1.389(11) . ?
N4 C58 1.329(11) . ?
N4 C54 1.352(11) . ?
C54 C55 1.386(11) . ?
C55 C56 1.402(12) . ?
C56 C57 1.382(12) . ?
C57 C58 1.392(12) . ?
S1A O2A 1.401(11) . ?
S1A O1A 1.401(12) . ?
S1A O3A 1.401(12) . ?
S1A C1A 1.751(15) . ?
C1A F1A 1.284(11) . ?
C1A F2A 1.284(11) . ?
C1A F3A 1.285(11) . ?
S1B O1B 1.418(13) . ?
S1B O2B 1.418(13) . ?
S1B O3B 1.418(13) . ?
S1B C1B 1.772(2) . ?
C1B F2B 1.300(12) . ?
C1B F3B 1.300(12) . ?
C1B F1B 1.300(12) . ?
N1C O1C 1.357(8) . ?
N1C C1C 1.400(8) . ?
N1C O2C 1.415(8) . ?
