#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:26:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178510 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/13/4061371.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_4061371
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0342659
_journal_year                    2004
_chemical_formula_sum            'C37 H56 Cl2 Fe2 O12 P2 Pt5'
_chemical_formula_weight         1912.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.7370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9156(8)
_cell_length_b                   18.2636(11)
_cell_length_c                   21.2496(13)
_cell_measurement_temperature    296(2)
_cell_volume                     5287.6(5)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    2.403
_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      'P 21/c'
_cod_database_code               4061371
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pt1 Pt 0.53756(3) 0.47495(2) 0.33038(2) 0.04676(15) Uani 1 1 d . . .
Pt2 Pt 0.34480(3) 0.46184(2) 0.28285(2) 0.04040(13) Uani 1 1 d . . .
Pt3 Pt 0.45315(3) 0.55561(2) 0.22856(2) 0.04074(14) Uani 1 1 d . . .
Pt4 Pt 0.26128(3) 0.59151(2) 0.23139(2) 0.04271(14) Uani 1 1 d . . .
Pt5 Pt 0.30030(3) 0.48106(2) 0.15193(2) 0.04002(14) Uani 1 1 d . . .
Fe1 Fe 0.42748(14) 0.38440(9) 0.37767(8) 0.0480(4) Uani 1 1 d . . .
Fe2 Fe 0.63580(13) 0.56843(9) 0.27639(10) 0.0539(4) Uani 1 1 d . . .
P1 P 0.1659(2) 0.68586(17) 0.25611(16) 0.0498(7) Uani 1 1 d . . .
P2 P 0.2656(2) 0.41409(14) 0.05875(13) 0.0373(6) Uani 1 1 d . . .
O10 O 0.7142(9) 0.4265(7) 0.4284(6) 0.096(4) Uani 1 1 d . . .
O11 O 0.4749(9) 0.2970(5) 0.2717(5) 0.076(3) Uani 1 1 d . . .
O12 O 0.2558(9) 0.3010(7) 0.3968(6) 0.095(4) Uani 1 1 d . . .
O13 O 0.4032(10) 0.5207(6) 0.4476(6) 0.092(4) Uani 1 1 d . . .
O14 O 0.5719(9) 0.3116(6) 0.4783(5) 0.086(3) Uani 1 1 d . . .
O20 O 0.1429(9) 0.4011(7) 0.2742(6) 0.102(4) Uani 1 1 d . . .
O21 O 0.5598(10) 0.6508(7) 0.3752(7) 0.105(4) Uani 1 1 d . . .
O22 O 0.6375(9) 0.4470(6) 0.1858(6) 0.085(3) Uani 1 1 d . . .
O23 O 0.8331(10) 0.5463(10) 0.3500(8) 0.143(7) Uani 1 1 d . . .
O24 O 0.6953(11) 0.6903(7) 0.2016(9) 0.134(6) Uani 1 1 d . . .
O30 O 0.4533(10) 0.6599(7) 0.1207(6) 0.103(4) Uani 1 1 d . . .
O40 O 0.1265(8) 0.5667(6) 0.1126(5) 0.087(4) Uani 1 1 d . . .
C10 C 0.6478(11) 0.4458(8) 0.3924(7) 0.062(3) Uani 1 1 d . . .
C11 C 0.4573(10) 0.3331(7) 0.3116(6) 0.055(3) Uani 1 1 d . . .
C12 C 0.3218(12) 0.3327(7) 0.3899(7) 0.067(4) Uani 1 1 d . . .
C13 C 0.4131(13) 0.4693(8) 0.4195(7) 0.070(4) Uani 1 1 d . . .
C14 C 0.5139(11) 0.3409(7) 0.4395(6) 0.057(3) Uani 1 1 d . . .
C20 C 0.2202(11) 0.4242(8) 0.2777(7) 0.066(4) Uani 1 1 d . . .
C21 C 0.5834(11) 0.6159(8) 0.3369(9) 0.073(4) Uani 1 1 d . . .
C22 C 0.6341(10) 0.4934(8) 0.2215(8) 0.062(3) Uani 1 1 d . . .
C23 C 0.7574(13) 0.5543(9) 0.3206(9) 0.080(5) Uani 1 1 d . . .
C24 C 0.6706(12) 0.6421(8) 0.2299(10) 0.085(5) Uani 1 1 d . . .
C30 C 0.4524(10) 0.6217(7) 0.1628(6) 0.057(3) Uani 1 1 d . . .
C40 C 0.1978(9) 0.5535(7) 0.1490(6) 0.051(3) Uani 1 1 d . . .
C51 C 0.1808(14) 0.7712(8) 0.2074(9) 0.084(5) Uani 1 1 d . . .
C52 C 0.164(2) 0.7556(11) 0.1378(11) 0.129(9) Uani 1 1 d . . .
H52A H 0.1006 0.7334 0.1241 0.194 Uiso 1 1 calc R . .
H52B H 0.2138 0.7227 0.1294 0.194 Uiso 1 1 calc R . .
H52C H 0.1666 0.8004 0.1147 0.194 Uiso 1 1 calc R . .
C53 C 0.1201(19) 0.8376(10) 0.2203(13) 0.134(9) Uani 1 1 d . . .
H53A H 0.1312 0.8776 0.1933 0.201 Uiso 1 1 calc R . .
H53B H 0.1395 0.8518 0.2646 0.201 Uiso 1 1 calc R . .
H53C H 0.0517 0.8250 0.2111 0.201 Uiso 1 1 calc R . .
C54 C 0.2953(18) 0.7934(12) 0.2262(12) 0.130(8) Uani 1 1 d . . .
H54A H 0.3343 0.7552 0.2131 0.195 Uiso 1 1 calc R . .
H54B H 0.3140 0.8002 0.2718 0.195 Uiso 1 1 calc R . .
H54C H 0.3057 0.8382 0.2048 0.195 Uiso 1 1 calc R . .
C55 C 0.2285(12) 0.7003(9) 0.3449(7) 0.075(4) Uani 1 1 d . . .
C56 C 0.195(2) 0.6373(13) 0.3851(9) 0.138(10) Uani 1 1 d . . .
H56A H 0.2134 0.5910 0.3697 0.207 Uiso 1 1 calc R . .
H56B H 0.1250 0.6391 0.3808 0.207 Uiso 1 1 calc R . .
H56C H 0.2259 0.6431 0.4295 0.207 Uiso 1 1 calc R . .
C57 C 0.3357(14) 0.6861(12) 0.3507(10) 0.107(7) Uani 1 1 d . . .
H57A H 0.3650 0.7263 0.3324 0.161 Uiso 1 1 calc R . .
H57B H 0.3447 0.6419 0.3282 0.161 Uiso 1 1 calc R . .
H57C H 0.3663 0.6811 0.3952 0.161 Uiso 1 1 calc R . .
C58 C 0.2063(17) 0.7725(11) 0.3749(9) 0.125(9) Uani 1 1 d . . .
H58A H 0.2441 0.7757 0.4179 0.188 Uiso 1 1 calc R . .
H58B H 0.1377 0.7748 0.3757 0.188 Uiso 1 1 calc R . .
H58C H 0.2232 0.8125 0.3498 0.188 Uiso 1 1 calc R . .
C59 C 0.0311(10) 0.6653(10) 0.2482(8) 0.080(5) Uani 1 1 d . . .
C60 C -0.0212(14) 0.7142(12) 0.2896(9) 0.108(7) Uani 1 1 d . . .
H60A H -0.0852 0.6946 0.2897 0.162 Uiso 1 1 calc R . .
H60B H -0.0275 0.7628 0.2722 0.162 Uiso 1 1 calc R . .
H60C H 0.0164 0.7155 0.3328 0.162 Uiso 1 1 calc R . .
C61 C -0.0238(15) 0.6792(14) 0.1757(10) 0.125(9) Uani 1 1 d . . .
H61A H -0.0011 0.6445 0.1481 0.188 Uiso 1 1 calc R . .
H61B H -0.0101 0.7280 0.1631 0.188 Uiso 1 1 calc R . .
H61C H -0.0932 0.6735 0.1723 0.188 Uiso 1 1 calc R . .
C62 C 0.0191(14) 0.5854(11) 0.2611(14) 0.126(9) Uani 1 1 d . . .
H62A H 0.0486 0.5748 0.3050 0.189 Uiso 1 1 calc R . .
H62B H 0.0505 0.5569 0.2331 0.189 Uiso 1 1 calc R . .
H62C H -0.0495 0.5735 0.2534 0.189 Uiso 1 1 calc R . .
C63 C 0.2304(10) 0.4697(7) -0.0175(6) 0.053(3) Uani 1 1 d . . .
C64 C 0.2836(11) 0.5439(7) -0.0083(7) 0.063(4) Uani 1 1 d . . .
H64A H 0.3531 0.5359 0.0038 0.095 Uiso 1 1 calc R . .
H64B H 0.2619 0.5711 0.0249 0.095 Uiso 1 1 calc R . .
H64C H 0.2691 0.5710 -0.0478 0.095 Uiso 1 1 calc R . .
C65 C 0.1186(11) 0.4889(10) -0.0320(7) 0.076(4) Uani 1 1 d . . .
H65A H 0.1018 0.5116 0.0050 0.113 Uiso 1 1 calc R . .
H65B H 0.0810 0.4448 -0.0422 0.113 Uiso 1 1 calc R . .
H65C H 0.1045 0.5219 -0.0679 0.113 Uiso 1 1 calc R . .
C66 C 0.2503(11) 0.4311(9) -0.0788(6) 0.069(4) Uani 1 1 d . . .
H66A H 0.2223 0.4595 -0.1160 0.104 Uiso 1 1 calc R . .
H66B H 0.2210 0.3833 -0.0824 0.104 Uiso 1 1 calc R . .
H66C H 0.3198 0.4266 -0.0759 0.104 Uiso 1 1 calc R . .
C67 C 0.1686(9) 0.3415(7) 0.0621(6) 0.053(3) Uani 1 1 d . . .
C68 C 0.0817(10) 0.3791(8) 0.0844(7) 0.069(4) Uani 1 1 d . . .
H68A H 0.0575 0.4186 0.0557 0.103 Uiso 1 1 calc R . .
H68B H 0.1034 0.3979 0.1271 0.103 Uiso 1 1 calc R . .
H68C H 0.0301 0.3441 0.0842 0.103 Uiso 1 1 calc R . .
C69 C 0.1330(12) 0.3013(8) -0.0017(8) 0.077(4) Uani 1 1 d . . .
H69A H 0.1872 0.2763 -0.0137 0.115 Uiso 1 1 calc R . .
H69B H 0.1061 0.3360 -0.0345 0.115 Uiso 1 1 calc R . .
H69C H 0.0834 0.2664 0.0032 0.115 Uiso 1 1 calc R . .
C70 C 0.2076(13) 0.2855(8) 0.1150(8) 0.079(5) Uani 1 1 d . . .
H70A H 0.1560 0.2522 0.1194 0.119 Uiso 1 1 calc R . .
H70B H 0.2301 0.3106 0.1550 0.119 Uiso 1 1 calc R . .
H70C H 0.2611 0.2587 0.1038 0.119 Uiso 1 1 calc R . .
C71 C 0.3889(8) 0.3682(6) 0.0614(6) 0.046(3) Uani 1 1 d . . .
C72 C 0.4607(10) 0.4248(7) 0.0433(7) 0.063(3) Uani 1 1 d . . .
H72A H 0.4623 0.4674 0.0700 0.095 Uiso 1 1 calc R . .
H72B H 0.4395 0.4385 -0.0010 0.095 Uiso 1 1 calc R . .
H72C H 0.5252 0.4038 0.0495 0.095 Uiso 1 1 calc R . .
C73 C 0.4289(10) 0.3467(7) 0.1303(6) 0.062(3) Uani 1 1 d . . .
H73A H 0.3856 0.3118 0.1439 0.092 Uiso 1 1 calc R . .
H73B H 0.4338 0.3894 0.1572 0.092 Uiso 1 1 calc R . .
H73C H 0.4927 0.3252 0.1338 0.092 Uiso 1 1 calc R . .
C74 C 0.3880(11) 0.3012(7) 0.0185(6) 0.062(3) Uani 1 1 d . . .
H74A H 0.4539 0.2839 0.0214 0.093 Uiso 1 1 calc R . .
H74B H 0.3604 0.3143 -0.0253 0.093 Uiso 1 1 calc R . .
H74C H 0.3490 0.2634 0.0322 0.093 Uiso 1 1 calc R . .
C1 C 0.046(2) 0.427(2) 0.4289(11) 0.205(15) Uiso 1 1 d D . .
H1A H 0.0468 0.3935 0.3936 0.246 Uiso 1 1 calc R . .
H1B H 0.0149 0.4724 0.4122 0.246 Uiso 1 1 calc R . .
Cl1 Cl -0.0119(15) 0.3878(11) 0.4875(11) 0.385(11) Uiso 1 1 d D . .
Cl2 Cl 0.1650(18) 0.4428(16) 0.4726(15) 0.540(19) Uiso 1 1 d 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
Pt1 C10 1.885(15) . ?
Pt1 Fe1 2.5919(17) . ?
Pt1 Fe2 2.5957(17) . ?
Pt1 Pt2 2.6777(7) . ?
Pt1 Pt3 2.6827(6) . ?
Pt2 C20 1.848(14) . ?
Pt2 Fe1 2.5379(17) . ?
Pt2 Pt3 2.6917(6) . ?
Pt2 Pt5 2.7469(6) . ?
Pt2 Pt4 2.7638(6) . ?
Pt3 C30 1.844(12) . ?
Pt3 Fe2 2.5488(18) . ?
Pt3 Pt5 2.7605(6) . ?
Pt3 Pt4 2.7619(6) . ?
Pt4 C40 1.923(11) . ?
Pt4 P1 2.300(3) . ?
Pt4 Pt5 2.7545(6) . ?
Pt5 C40 1.937(12) . ?
Pt5 P2 2.294(3) . ?
Fe1 C14 1.777(13) . ?
Fe1 C11 1.805(15) . ?
Fe1 C12 1.811(16) . ?
Fe1 C13 1.819(15) . ?
Fe2 C23 1.779(19) . ?
Fe2 C24 1.794(16) . ?
Fe2 C22 1.796(16) . ?
Fe2 C21 1.822(19) . ?
P1 C59 1.887(15) . ?
P1 C51 1.905(16) . ?
P1 C55 1.928(14) . ?
P2 C63 1.890(12) . ?
P2 C71 1.899(11) . ?
P2 C67 1.904(12) . ?
O10 C10 1.129(16) . ?
O11 C11 1.140(16) . ?
O12 C12 1.119(18) . ?
O13 C13 1.136(16) . ?
O14 C14 1.161(16) . ?
O20 C20 1.144(16) . ?
O21 C21 1.132(19) . ?
O22 C22 1.144(17) . ?
O23 C23 1.12(2) . ?
O24 C24 1.157(18) . ?
O30 C30 1.137(15) . ?
O40 C40 1.152(15) . ?
C51 C52 1.48(3) . ?
C51 C53 1.53(2) . ?
C51 C54 1.61(3) . ?
C55 C57 1.49(2) . ?
C55 C58 1.52(2) . ?
C55 C56 1.56(3) . ?
C59 C62 1.50(3) . ?
C59 C60 1.54(2) . ?
C59 C61 1.59(3) . ?
C63 C64 1.537(19) . ?
C63 C66 1.556(17) . ?
C63 C65 1.563(19) . ?
C67 C69 1.532(18) . ?
C67 C70 1.536(19) . ?
C67 C68 1.547(18) . ?
C71 C73 1.509(17) . ?
C71 C74 1.525(16) . ?
C71 C72 1.540(17) . ?
C1 Cl2 1.744(10) . ?
C1 Cl1 1.771(10) . ?
