#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/07/4060708.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_4060708
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C49 H78 N8 O9 W2'
_chemical_formula_weight         1290.89
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.830(17)
_cell_length_b                   17.261(24)
_cell_length_c                   26.391(38)
_cell_measurement_temperature    273(2)
_cell_volume                     5388.8(134)
_diffrn_ambient_temperature      110
_exptl_crystal_density_diffrn    1.591
_refine_ls_R_factor_obs          0.0319
_refine_ls_wR_factor_obs         0.0576
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '110K' was changed to '110' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4060708
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
W1 W 0.67315(2) 0.647987(14) 0.767494(8) 0.02159(5) Uani 1 d . .
W2 W 0.83485(2) 0.643259(12) 0.870088(7) 0.01903(5) Uani 1 d . .
O1 O 0.6818(3) 0.7630(2) 0.67631(15) 0.0315(9) Uani 1 d . .
O2 O 0.6490(4) 0.5206(2) 0.6845(2) 0.0416(12) Uani 1 d . .
O3 O 0.4113(3) 0.6600(3) 0.7665(2) 0.0576(15) Uani 1 d . .
O4 O 1.0338(3) 0.7481(2) 0.9058(2) 0.0337(10) Uani 1 d . .
O5 O 0.9869(3) 0.5057(2) 0.9021(2) 0.0312(9) Uani 1 d . .
O6 O 0.7686(3) 0.6467(3) 0.98458(14) 0.0342(9) Uani 1 d . .
O7 O 0.6916(3) 0.5769(2) 0.83663(14) 0.0232(9) Uani 1 d . .
O8 O 0.7141(3) 0.7245(2) 0.83334(14) 0.0228(9) Uani 1 d . .
O9 O 0.8547(2) 0.6379(2) 0.78612(13) 0.0219(8) Uani 1 d . .
N1 N 0.5776(4) 0.4351(3) 0.9263(2) 0.0407(14) Uani 1 d . .
N2 N 0.7452(4) 0.9226(3) 0.8779(2) 0.0366(13) Uani 1 d . .
N3 N 1.0220(4) 0.6165(3) 0.6716(2) 0.0319(12) Uani 1 d . .
N4 N 0.8545(4) 1.4079(3) 1.0394(2) 0.0313(12) Uani 1 d . .
N5 N 0.9744(4) 0.3811(2) 0.7656(2) 0.0252(10) Uani 1 d . .
N6 N 0.8851(3) 0.8246(2) 1.0672(2) 0.0251(11) Uani 1 d . .
C1 C 0.6794(4) 0.7204(3) 0.7120(2) 0.0218(12) Uani 1 d . .
C2 C 0.6570(5) 0.5701(3) 0.7167(2) 0.0280(13) Uani 1 d . .
C3 C 0.5127(4) 0.6567(4) 0.7653(2) 0.0311(13) Uani 1 d . .
C4 C 0.9585(4) 0.7082(3) 0.8910(2) 0.0223(12) Uani 1 d . .
C5 C 0.9288(4) 0.5592(3) 0.8900(2) 0.0239(13) Uani 1 d . .
C6 C 0.7933(4) 0.6465(3) 0.9410(2) 0.0229(11) Uani 1 d . .
C7 C 0.6278(4) 0.5204(3) 0.8547(2) 0.0222(12) Uani 1 d . .
C8 C 0.5406(4) 0.4858(3) 0.8250(2) 0.0246(13) Uani 1 d . .
H8A H 0.5274(4) 0.5018(3) 0.7918(2) 0.030 Uiso 1 calc R .
C9 C 0.4759(4) 0.4272(3) 0.8470(2) 0.0305(14) Uani 1 d . .
H9A H 0.4198(4) 0.4026(3) 0.8282(2) 0.037 Uiso 1 calc R .
C10 C 0.4951(5) 0.4058(3) 0.8966(3) 0.042(2) Uani 1 d . .
H10A H 0.4479(5) 0.3685(3) 0.9106(3) 0.050 Uiso 1 calc R .
C11 C 0.6419(5) 0.4911(3) 0.9033(2) 0.033(2) Uani 1 d . .
H11A H 0.7011(5) 0.5116(3) 0.9222(2) 0.040 Uiso 1 calc R .
C12 C 0.6943(4) 0.8006(3) 0.8389(2) 0.0245(13) Uani 1 d . .
C13 C 0.7608(4) 0.8456(3) 0.8706(2) 0.0284(13) Uani 1 d . .
H13A H 0.8195(4) 0.8216(3) 0.8880(2) 0.034 Uiso 1 calc R .
C14 C 0.6597(6) 0.9550(4) 0.8528(2) 0.042(2) Uani 1 d . .
H14A H 0.6473(6) 1.0078(4) 0.8572(2) 0.050 Uiso 1 calc R .
C15 C 0.5895(5) 0.9157(4) 0.8212(3) 0.041(2) Uani 1 d . .
H15A H 0.5314(5) 0.9415(4) 0.8045(3) 0.050 Uiso 1 calc R .
C16 C 0.6051(4) 0.8371(3) 0.8140(2) 0.0283(14) Uani 1 d . .
H16A H 0.5569(4) 0.8091(3) 0.7930(2) 0.034 Uiso 1 calc R .
C17 C 0.9457(4) 0.6327(3) 0.7557(2) 0.0229(13) Uani 1 d . .
C18 C 1.0555(4) 0.6376(3) 0.7757(2) 0.0262(12) Uani 1 d . .
H18A H 1.0672(4) 0.6451(3) 0.8102(2) 0.031 Uiso 1 calc R .
C19 C 1.1461(4) 0.6311(3) 0.7425(2) 0.0314(14) Uani 1 d . .
H19A H 1.2199(4) 0.6345(3) 0.7544(2) 0.038 Uiso 1 calc R .
C20 C 1.1252(5) 0.6195(3) 0.6919(3) 0.037(2) Uani 1 d . .
H20A H 1.1868(5) 0.6134(3) 0.6704(3) 0.044 Uiso 1 calc R .
C21 C 0.9354(4) 0.6230(3) 0.7039(2) 0.0235(13) Uani 1 d . .
H21A H 0.8628(4) 0.6207(3) 0.6905(2) 0.028 Uiso 1 calc R .
C22 C 0.8150(5) 1.3481(4) 1.0795(2) 0.0347(13) Uani 1 d . .
H22A H 0.8757(5) 1.3116(4) 1.0857(2) 0.042 Uiso 1 calc R .
H22B H 0.7993(5) 1.3749(4) 1.1110(2) 0.042 Uiso 1 calc R .
C23 C 0.7111(6) 1.3044(4) 1.0632(3) 0.059(2) Uani 1 d . .
H23A H 0.6901(6) 1.2683(4) 1.0892(3) 0.089 Uiso 1 calc R .
H23B H 0.7267(6) 1.2769(4) 1.0324(3) 0.089 Uiso 1 calc R .
H23C H 0.6503(6) 1.3402(4) 1.0577(3) 0.089 Uiso 1 calc R .
C24 C 0.8842(5) 1.3677(4) 0.9900(3) 0.053(2) Uani 1 d . .
H24A H 0.9157(5) 1.4057(4) 0.9668(3) 0.063 Uiso 1 calc R .
H24B H 0.8153(5) 1.3478(4) 0.9748(3) 0.063 Uiso 1 calc R .
C25 C 0.9686(6) 1.3008(4) 0.9957(3) 0.061(2) Uani 1 d . .
H25A H 0.9832(6) 1.2784(4) 0.9630(3) 0.091 Uiso 1 calc R .
H25B H 0.9374(6) 1.2621(4) 1.0178(3) 0.091 Uiso 1 calc R .
H25C H 1.0379(6) 1.3201(4) 1.0097(3) 0.091 Uiso 1 calc R .
C26 C 0.7639(5) 1.4665(4) 1.0269(2) 0.040(2) Uani 1 d . .
H26A H 0.7953(5) 1.5045(4) 1.0037(2) 0.049 Uiso 1 calc R .
H26B H 0.7028(5) 1.4402(4) 1.0094(2) 0.049 Uiso 1 calc R .
C27 C 0.7159(6) 1.5081(4) 1.0720(3) 0.057(2) Uani 1 d . .
H27A H 0.6592(6) 1.5442(4) 1.0609(3) 0.086 Uiso 1 calc R .
H27B H 0.7752(6) 1.5357(4) 1.0891(3) 0.086 Uiso 1 calc R .
H27C H 0.6827(6) 1.4712(4) 1.0948(3) 0.086 Uiso 1 calc R .
C28 C 0.9568(5) 1.4482(4) 1.0615(2) 0.035(2) Uani 1 d . .
H28A H 0.9366(5) 1.4685(4) 1.0945(2) 0.042 Uiso 1 calc R .
H28B H 1.0157(5) 1.4099(4) 1.0665(2) 0.042 Uiso 1 calc R .
C29 C 1.0047(5) 1.5134(4) 1.0303(2) 0.047(2) Uani 1 d . .
H29A H 1.0690(5) 1.5350(4) 1.0474(2) 0.070 Uiso 1 calc R .
H29B H 0.9482(5) 1.5527(4) 1.0258(2) 0.070 Uiso 1 calc R .
H29C H 1.0275(5) 1.4939(4) 0.9978(2) 0.070 Uiso 1 calc R .
C30 C 1.0004(5) 0.3121(3) 0.7983(2) 0.0342(15) Uani 1 d . .
H30A H 1.0751(5) 0.2933(3) 0.7896(2) 0.041 Uiso 1 calc R .
H30B H 0.9468(5) 0.2714(3) 0.7903(2) 0.041 Uiso 1 calc R .
C31 C 0.9965(6) 0.3270(3) 0.8554(2) 0.050(2) Uani 1 d . .
H31A H 1.0141(6) 0.2799(3) 0.8732(2) 0.074 Uiso 1 calc R .
H31B H 0.9222(6) 0.3441(3) 0.8648(2) 0.074 Uiso 1 calc R .
H31C H 1.0508(6) 0.3661(3) 0.8641(2) 0.074 Uiso 1 calc R .
C32 C 0.9810(4) 0.3524(3) 0.7107(2) 0.0275(12) Uani 1 d . .
H32A H 1.0559(4) 0.3311(3) 0.7052(2) 0.033 Uiso 1 calc R .
H32B H 0.9272(4) 0.3105(3) 0.7066(2) 0.033 Uiso 1 calc R .
C33 C 0.9584(5) 0.4123(3) 0.6700(2) 0.0334(15) Uani 1 d . .
H33A H 0.9647(5) 0.3885(3) 0.6373(2) 0.050 Uiso 1 calc R .
H33B H 1.0126(5) 0.4535(3) 0.6728(2) 0.050 Uiso 1 calc R .
H33C H 0.8836(5) 0.4329(3) 0.6742(2) 0.050 Uiso 1 calc R .
C34 C 0.8586(4) 0.4140(3) 0.7763(2) 0.0315(14) Uani 1 d . .
H34A H 0.8482(4) 0.4597(3) 0.7554(2) 0.038 Uiso 1 calc R .
H34B H 0.8562(4) 0.4304(3) 0.8114(2) 0.038 Uiso 1 calc R .
C35 C 0.7602(4) 0.3595(4) 0.7668(3) 0.051(2) Uani 1 d . .
H35A H 0.6906(4) 0.3855(4) 0.7747(3) 0.076 Uiso 1 calc R .
H35B H 0.7679(4) 0.3146(4) 0.7880(3) 0.076 Uiso 1 calc R .
H35C H 0.7599(4) 0.3440(4) 0.7319(3) 0.076 Uiso 1 calc R .
C36 C 1.0589(5) 0.4453(3) 0.7747(2) 0.0284(13) Uani 1 d . .
H36A H 1.0427(5) 0.4873(3) 0.7514(2) 0.034 Uiso 1 calc R .
H36B H 1.0482(5) 0.4649(3) 0.8088(2) 0.034 Uiso 1 calc R .
C37 C 1.1813(5) 0.4225(3) 0.7686(3) 0.044(2) Uani 1 d . .
H37A H 1.2286(5) 0.4666(3) 0.7750(3) 0.066 Uiso 1 calc R .
H37B H 1.1939(5) 0.4044(3) 0.7346(3) 0.066 Uiso 1 calc R .
H37C H 1.1993(5) 0.3819(3) 0.7921(3) 0.066 Uiso 1 calc R .
C38 C 0.8628(4) 0.8938(3) 1.1008(2) 0.0336(15) Uani 1 d . .
H38A H 0.9142(4) 0.9350(3) 1.0910(2) 0.040 Uiso 1 calc R .
H38B H 0.8805(4) 0.8797(3) 1.1355(2) 0.040 Uiso 1 calc R .
C39 C 0.7431(5) 0.9254(4) 1.0994(3) 0.049(2) Uani 1 d . .
H39A H 0.7373(5) 0.9690(4) 1.1217(3) 0.074 Uiso 1 calc R .
H39B H 0.6913(5) 0.8858(4) 1.1100(3) 0.074 Uiso 1 calc R .
H39C H 0.7251(5) 0.9413(4) 1.0654(3) 0.074 Uiso 1 calc R .
C40 C 0.8036(5) 0.7594(3) 1.0801(2) 0.038(2) Uani 1 d . .
H40A H 0.7275(5) 0.7775(3) 1.0734(2) 0.045 Uiso 1 calc R .
H40B H 0.8183(5) 0.7166(3) 1.0572(2) 0.045 Uiso 1 calc R .
C41 C 0.8074(5) 0.7291(4) 1.1332(2) 0.051(2) Uani 1 d . .
H41A H 0.7527(5) 0.6884(4) 1.1370(2) 0.076 Uiso 1 calc R .
H41B H 0.7904(5) 0.7702(4) 1.1564(2) 0.076 Uiso 1 calc R .
H41C H 0.8815(5) 0.7091(4) 1.1402(2) 0.076 Uiso 1 calc R .
C42 C 0.8657(4) 0.8446(4) 1.0115(2) 0.0354(14) Uani 1 d . .
H42A H 0.8681(4) 0.7970(4) 0.9920(2) 0.043 Uiso 1 calc R .
H42B H 0.7903(4) 0.8660(4) 1.0080(2) 0.043 Uiso 1 calc R .
C43 C 0.9490(5) 0.9011(4) 0.9885(3) 0.045(2) Uani 1 d . .
H43A H 0.9298(5) 0.9099(4) 0.9536(3) 0.068 Uiso 1 calc R .
H43B H 1.0239(5) 0.8800(4) 0.9906(3) 0.068 Uiso 1 calc R .
H43C H 0.9460(5) 0.9492(4) 1.0066(3) 0.068 Uiso 1 calc R .
C44 C 1.0058(4) 0.8011(3) 1.0767(2) 0.0289(14) Uani 1 d . .
H44A H 1.0149(4) 0.7892(3) 1.1124(2) 0.035 Uiso 1 calc R .
H44B H 1.0547(4) 0.8446(3) 1.0689(2) 0.035 Uiso 1 calc R .
C45 C 1.0441(5) 0.7309(3) 1.0453(2) 0.039(2) Uani 1 d . .
H45A H 1.1214(5) 0.7190(3) 1.0531(2) 0.059 Uiso 1 calc R .
H45B H 1.0373(5) 0.7426(3) 1.0099(2) 0.059 Uiso 1 calc R .
H45C H 0.9974(5) 0.6871(3) 1.0534(2) 0.059 Uiso 1 calc R .
N7 N 0.7316(7) 1.0932(6) 1.0132(5) 0.146(5) Uani 1 d . .
C46 C 0.8004(7) 1.0926(5) 0.9840(4) 0.074(3) Uani 1 d . .
C47 C 0.8967(8) 1.0900(6) 0.9489(4) 0.090(3) Uani 1 d . .
H47A H 0.8797(22) 1.0358(27) 0.9149(17) 0.136 Uiso 1 calc R .
H47B H 0.9896(33) 1.0748(31) 0.9743(9) 0.136 Uiso 1 calc R .
H47C H 0.9070(28) 1.1573(25) 0.9262(17) 0.136 Uiso 1 calc R .
N8 N 0.7295(6) 0.2462(5) 0.9174(3) 0.097(3) Uani 1 d . .
C48 C 0.6688(7) 0.2352(4) 0.8857(3) 0.053(2) Uani 1 d . .
C49 C 0.5870(6) 0.2208(4) 0.8452(3) 0.052(2) Uani 1 d . .
H49A H 0.6330(14) 0.2120(23) 0.8084(11) 0.077 Uiso 1 calc R .
H49B H 0.5285(27) 0.2718(18) 0.8418(10) 0.077 Uiso 1 calc R .
H49C H 0.5365(28) 0.1674(20) 0.8545(8) 0.077 Uiso 1 calc R .
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
W1 C3 1.905(6) . ?
W1 C2 1.907(6) . ?
W1 C1 1.926(6) . ?
W1 O7 2.210(4) . ?
W1 O9 2.210(4) . ?
W1 O8 2.236(4) . ?
W2 C5 1.902(6) . ?
W2 C4 1.924(6) . ?
W2 C6 1.935(6) . ?
W2 O8 2.224(4) . ?
W2 O7 2.228(4) . ?
W2 O9 2.230(5) . ?
O1 C1 1.196(6) . ?
O2 C2 1.209(6) . ?
O3 C3 1.200(6) . ?
O4 C4 1.192(6) . ?
O5 C5 1.194(6) . ?
O6 C6 1.188(6) . ?
O7 C7 1.321(6) . ?
O8 C12 1.342(6) . ?
O9 C17 1.346(6) . ?
N1 C10 1.349(7) . ?
N1 C11 1.372(7) . ?
N2 C14 1.332(8) . ?
N2 C13 1.355(7) . ?
N3 C20 1.333(7) . ?
N3 C21 1.337(7) . ?
N4 C26 1.510(7) . ?
N4 C28 1.512(7) . ?
N4 C24 1.520(8) . ?
N4 C22 1.549(7) . ?
N5 C30 1.502(7) . ?
N5 C34 1.509(7) . ?
N5 C36 1.512(7) . ?
N5 C32 1.532(7) . ?
N6 C44 1.505(6) . ?
N6 C38 1.511(7) . ?
N6 C40 1.520(7) . ?
N6 C42 1.529(7) . ?
C7 C11 1.389(8) . ?
C7 C8 1.427(7) . ?
C8 C9 1.395(7) . ?
C9 C10 1.380(8) . ?
C12 C13 1.387(7) . ?
C12 C16 1.393(7) . ?
C14 C15 1.357(9) . ?
C15 C16 1.383(8) . ?
C17 C21 1.382(7) . ?
C17 C18 1.404(7) . ?
C18 C19 1.388(7) . ?
C19 C20 1.374(8) . ?
C22 C23 1.505(8) . ?
C24 C25 1.534(9) . ?
C26 C27 1.502(8) . ?
C28 C29 1.505(8) . ?
C30 C31 1.530(8) . ?
C32 C33 1.514(8) . ?
C34 C35 1.516(8) . ?
C36 C37 1.509(8) . ?
C38 C39 1.517(8) . ?
C40 C41 1.496(8) . ?
C42 C43 1.513(8) . ?
C44 C45 1.536(8) . ?
N7 C46 1.121(12) . ?
C46 C47 1.469(12) . ?
N8 C48 1.120(9) . ?
C48 C49 1.462(10) . ?
