#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/07/4060710.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_4060710
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C110 H156 N16 O18 W4'
_chemical_formula_weight         2725.91
_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                106.512(9)
_cell_angle_beta                 97.301(10)
_cell_angle_gamma                100.956(10)
_cell_formula_units_Z            2
_cell_length_a                   11.971(7)
_cell_length_b                   18.639(11)
_cell_length_c                   28.818(17)
_cell_measurement_temperature    110(2)
_cell_volume                     5939(6)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.524
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4060710
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
W1 W 0.67160(3) 0.11232(2) 0.857563(15) 0.02091(11) Uani 1 1 d . . .
W2 W 0.78945(4) 0.05549(2) 0.759568(16) 0.02813(12) Uani 1 1 d . . .
W3 W 0.40592(3) 0.48025(2) 0.660524(15) 0.02154(11) Uani 1 1 d . . .
W4 W 0.27357(3) 0.50279(2) 0.755813(15) 0.02038(11) Uani 1 1 d . . .
O1 O 0.5176(6) 0.0203(4) 0.9101(3) 0.0325(18) Uani 1 1 d . . .
O2 O 0.8042(6) 0.1900(4) 0.9650(3) 0.0265(16) Uani 1 1 d . . .
O3 O 0.4973(6) 0.2171(4) 0.8769(3) 0.0302(17) Uani 1 1 d . . .
O4 O 0.7697(9) -0.1131(4) 0.6960(3) 0.061(3) Uani 1 1 d . . .
O5 O 0.7675(10) 0.0909(5) 0.6605(3) 0.075(3) Uani 1 1 d . . .
O6 O 1.0503(8) 0.0815(5) 0.7533(3) 0.057(3) Uani 1 1 d . . .
O7 O 0.7937(5) 0.0397(3) 0.8326(2) 0.0222(15) Uani 1 1 d . . .
O8 O 0.7823(6) 0.1652(4) 0.8144(3) 0.0281(16) Uani 1 1 d . . .
O9 O 0.6137(6) 0.0473(3) 0.7787(3) 0.0289(17) Uani 1 1 d . . .
O10 O 0.5985(7) 0.6037(5) 0.6440(3) 0.043(2) Uani 1 1 d . . .
O11 O 0.5606(7) 0.3689(5) 0.6210(3) 0.044(2) Uani 1 1 d . . .
O12 O 0.3081(7) 0.4426(4) 0.5499(3) 0.0393(19) Uani 1 1 d . . .
O13 O 0.2772(7) 0.4155(5) 0.8325(3) 0.043(2) Uani 1 1 d . . .
O14 O 0.3075(6) 0.6493(4) 0.8459(3) 0.0292(16) Uani 1 1 d . . .
O15 O 0.0125(6) 0.4891(4) 0.7583(3) 0.0322(17) Uani 1 1 d . . .
O16 O 0.2931(6) 0.5529(4) 0.6960(2) 0.0242(15) Uani 1 1 d . . .
O17 O 0.4510(5) 0.5095(4) 0.7422(2) 0.0262(16) Uani 1 1 d . . .
O18 O 0.2712(5) 0.4102(4) 0.6864(2) 0.0233(15) Uani 1 1 d . . .
N1 N 1.1433(9) -0.1409(6) 0.8187(4) 0.049(3) Uani 1 1 d . . .
N2 N 0.8915(8) 0.4853(5) 0.9459(3) 0.032(2) Uani 1 1 d . . .
N3 N 0.3649(14) -0.1030(10) 0.5765(5) 0.103(6) Uani 1 1 d . . .
N4 N 0.2260(9) 0.6905(7) 0.5408(4) 0.057(3) Uani 1 1 d . . .
N5 N 0.6502(8) 0.5803(5) 0.9472(4) 0.034(2) Uani 1 1 d . . .
N6 N 0.1622(14) 0.1329(8) 0.5158(5) 0.103(6) Uani 1 1 d . . .
N7 N 0.1500(7) 0.1994(4) 0.9246(3) 0.0208(17) Uani 1 1 d . . .
N8 N 0.6698(7) 0.3804(4) 0.0203(3) 0.0207(17) Uani 1 1 d . . .
N9 N 0.5851(7) 0.7805(4) 0.7963(3) 0.027(2) Uani 1 1 d . . .
N10 N 0.3921(9) 0.2574(6) 0.4534(4) 0.046(3) Uani 1 1 d . . .
N11 N 0.0851(10) 0.5558(7) 0.4014(5) 0.066(3) Uani 1 1 d . . .
N12 N 0.4897(8) 0.2297(6) 0.7202(4) 0.038(2) Uani 1 1 d . . .
C1 C 0.5755(8) 0.0533(5) 0.8884(4) 0.026(2) Uani 1 1 d . . .
C2 C 0.7534(8) 0.1631(5) 0.9232(4) 0.022(2) Uani 1 1 d . . .
C3 C 0.5626(8) 0.1779(5) 0.8685(4) 0.022(2) Uani 1 1 d . . .
C4 C 0.7761(11) -0.0488(6) 0.7200(4) 0.039(3) Uani 1 1 d . . .
C5 C 0.7747(12) 0.0786(6) 0.6985(5) 0.042(3) Uani 1 1 d . . .
C6 C 0.9497(11) 0.0722(6) 0.7552(4) 0.038(3) Uani 1 1 d . . .
C7 C 0.8483(8) 0.0002(5) 0.8551(4) 0.022(2) Uani 1 1 d . . .
C8 C 0.9325(9) -0.0344(5) 0.8342(4) 0.025(2) Uani 1 1 d . . .
H8A H 0.9485 -0.0304 0.8034 0.030 Uiso 1 1 calc R . .
C9 C 0.9928(9) -0.0748(5) 0.8586(4) 0.025(2) Uani 1 1 d . . .
C10 C 0.9702(10) -0.0815(6) 0.9037(4) 0.036(3) Uani 1 1 d . . .
H10A H 1.0114 -0.1087 0.9203 0.043 Uiso 1 1 calc R . .
C11 C 0.8866(9) -0.0475(6) 0.9238(4) 0.030(2) Uani 1 1 d . . .
H11A H 0.8705 -0.0517 0.9545 0.037 Uiso 1 1 calc R . .
C12 C 0.8262(9) -0.0078(5) 0.9000(4) 0.024(2) Uani 1 1 d . . .
H12A H 0.7687 0.0146 0.9144 0.029 Uiso 1 1 calc R . .
C13 C 1.0758(9) -0.1112(6) 0.8364(4) 0.036(3) Uani 1 1 d . . .
C14 C 0.8366(7) 0.2386(5) 0.8213(4) 0.019(2) Uani 1 1 d . . .
C15 C 0.8322(8) 0.2978(5) 0.8624(4) 0.022(2) Uani 1 1 d . . .
H15A H 0.7893 0.2869 0.8861 0.027 Uiso 1 1 calc R . .
C16 C 0.8910(8) 0.3739(5) 0.8691(3) 0.020(2) Uani 1 1 d . . .
C17 C 0.9540(9) 0.3912(6) 0.8341(4) 0.034(3) Uani 1 1 d . . .
H17A H 0.9948 0.4424 0.8387 0.041 Uiso 1 1 calc R . .
C18 C 0.9549(10) 0.3325(6) 0.7933(4) 0.037(3) Uani 1 1 d . . .
H18A H 0.9948 0.3439 0.7689 0.044 Uiso 1 1 calc R . .
C19 C 0.8997(10) 0.2570(6) 0.7863(4) 0.035(3) Uani 1 1 d . . .
H19A H 0.9043 0.2174 0.7579 0.041 Uiso 1 1 calc R . .
C20 C 0.8906(8) 0.4362(6) 0.9123(4) 0.023(2) Uani 1 1 d . . .
C21 C 0.5114(10) 0.0084(5) 0.7506(4) 0.031(3) Uani 1 1 d . . .
C22 C 0.4978(11) -0.0197(6) 0.6998(4) 0.038(3) Uani 1 1 d . . .
H22A H 0.5630 -0.0128 0.6845 0.046 Uiso 1 1 calc R . .
C23 C 0.3884(14) -0.0581(7) 0.6711(5) 0.055(4) Uani 1 1 d . . .
C24 C 0.2935(15) -0.0729(8) 0.6916(6) 0.069(5) Uani 1 1 d . . .
H24A H 0.2203 -0.1008 0.6713 0.083 Uiso 1 1 calc R . .
C25 C 0.3058(12) -0.0465(9) 0.7421(7) 0.068(5) Uani 1 1 d . . .
H25A H 0.2406 -0.0569 0.7570 0.082 Uiso 1 1 calc R . .
C26 C 0.4127(10) -0.0048(7) 0.7717(5) 0.044(3) Uani 1 1 d . . .
H26A H 0.4191 0.0149 0.8064 0.053 Uiso 1 1 calc R . .
C27 C 0.3748(14) -0.0847(9) 0.6186(6) 0.068(5) Uani 1 1 d . . .
C28 C 0.5248(9) 0.5564(6) 0.6508(4) 0.029(2) Uani 1 1 d . . .
C29 C 0.5027(9) 0.4116(6) 0.6382(4) 0.032(2) Uani 1 1 d . . .
C30 C 0.3419(9) 0.4557(6) 0.5921(4) 0.029(2) Uani 1 1 d . . .
C31 C 0.2749(9) 0.4480(6) 0.8027(4) 0.029(2) Uani 1 1 d . . .
C32 C 0.2946(8) 0.5923(7) 0.8114(4) 0.030(2) Uani 1 1 d . . .
C33 C 0.1101(8) 0.4932(6) 0.7567(4) 0.026(2) Uani 1 1 d . . .
C34 C 0.2500(8) 0.6070(5) 0.6841(4) 0.025(2) Uani 1 1 d . . .
C35 C 0.2561(8) 0.6177(5) 0.6384(4) 0.027(2) Uani 1 1 d . . .
H35A H 0.2946 0.5877 0.6163 0.033 Uiso 1 1 calc R . .
C36 C 0.2047(10) 0.6731(6) 0.6252(4) 0.032(2) Uani 1 1 d . . .
C37 C 0.1483(9) 0.7191(6) 0.6572(4) 0.036(3) Uani 1 1 d . . .
H37A H 0.1130 0.7558 0.6479 0.043 Uiso 1 1 calc R . .
C38 C 0.1463(10) 0.7088(6) 0.7026(4) 0.034(3) Uani 1 1 d . . .
H38A H 0.1112 0.7404 0.7255 0.041 Uiso 1 1 calc R . .
C39 C 0.1928(9) 0.6546(5) 0.7156(4) 0.026(2) Uani 1 1 d . . .
H39A H 0.1870 0.6484 0.7469 0.032 Uiso 1 1 calc R . .
C40 C 0.2176(10) 0.6835(7) 0.5785(5) 0.042(3) Uani 1 1 d . . .
C41 C 0.5498(8) 0.5186(5) 0.7723(4) 0.020(2) Uani 1 1 d . . .
C42 C 0.5533(7) 0.5376(5) 0.8223(4) 0.019(2) Uani 1 1 d . . .
H42A H 0.4855 0.5453 0.8350 0.023 Uiso 1 1 calc R . .
C43 C 0.6565(8) 0.5457(5) 0.8549(4) 0.022(2) Uani 1 1 d . . .
C44 C 0.7583(8) 0.5360(6) 0.8377(4) 0.028(2) Uani 1 1 d . . .
H44A H 0.8281 0.5426 0.8599 0.034 Uiso 1 1 calc R . .
C45 C 0.7544(8) 0.5169(7) 0.7880(4) 0.034(3) Uani 1 1 d . . .
H45A H 0.8218 0.5083 0.7752 0.041 Uiso 1 1 calc R . .
C46 C 0.6527(8) 0.5098(6) 0.7557(4) 0.029(2) Uani 1 1 d . . .
H46A H 0.6535 0.4987 0.7215 0.035 Uiso 1 1 calc R . .
C47 C 0.6549(8) 0.5650(6) 0.9067(4) 0.025(2) Uani 1 1 d . . .
C48 C 0.2103(8) 0.3371(6) 0.6679(4) 0.029(2) Uani 1 1 d . . .
C49 C 0.2091(8) 0.2931(6) 0.6212(4) 0.024(2) Uani 1 1 d . . .
H49A H 0.2518 0.3152 0.6010 0.029 Uiso 1 1 calc R . .
C50 C 0.1467(10) 0.2163(7) 0.6021(5) 0.042(3) Uani 1 1 d . . .
C51 C 0.0820(11) 0.1825(7) 0.6296(5) 0.050(4) Uani 1 1 d . . .
H51A H 0.0394 0.1303 0.6163 0.061 Uiso 1 1 calc R . .
C52 C 0.0803(11) 0.2256(7) 0.6764(5) 0.053(4) Uani 1 1 d . . .
H52A H 0.0339 0.2040 0.6958 0.064 Uiso 1 1 calc R . .
C53 C 0.1473(9) 0.3020(6) 0.6961(4) 0.036(3) Uani 1 1 d . . .
H53A H 0.1495 0.3303 0.7294 0.043 Uiso 1 1 calc R . .
C54 C 0.1517(13) 0.1695(8) 0.5535(6) 0.064(4) Uani 1 1 d . . .
C55 C 0.2627(8) 0.1728(5) 0.9264(4) 0.025(2) Uani 1 1 d . . .
H55A H 0.3229 0.2118 0.9205 0.030 Uiso 1 1 calc R . .
H55B H 0.2877 0.1710 0.9600 0.030 Uiso 1 1 calc R . .
C56 C 0.2568(9) 0.0956(6) 0.8901(4) 0.037(3) Uani 1 1 d . . .
H56A H 0.3329 0.0835 0.8940 0.056 Uiso 1 1 calc R . .
H56B H 0.2345 0.0970 0.8565 0.056 Uiso 1 1 calc R . .
H56C H 0.1991 0.0561 0.8961 0.056 Uiso 1 1 calc R . .
C57 C 0.0568(8) 0.1454(5) 0.9374(4) 0.024(2) Uani 1 1 d . . .
H57A H 0.0493 0.0923 0.9158 0.029 Uiso 1 1 calc R . .
H57B H -0.0181 0.1592 0.9304 0.029 Uiso 1 1 calc R . .
C58 C 0.0786(10) 0.1466(7) 0.9907(4) 0.038(3) Uani 1 1 d . . .
H58A H 0.0146 0.1102 0.9960 0.057 Uiso 1 1 calc R . .
H58B H 0.0838 0.1986 1.0126 0.057 Uiso 1 1 calc R . .
H58C H 0.1514 0.1317 0.9980 0.057 Uiso 1 1 calc R . .
C59 C 0.1034(10) 0.1974(7) 0.8732(4) 0.035(3) Uani 1 1 d . . .
H59A H 0.0309 0.2156 0.8735 0.042 Uiso 1 1 calc R . .
H59B H 0.0831 0.1432 0.8515 0.042 Uiso 1 1 calc R . .
C60 C 0.1852(12) 0.2455(6) 0.8507(5) 0.049(3) Uani 1 1 d . . .
H60A H 0.1473 0.2405 0.8173 0.073 Uiso 1 1 calc R . .
H60B H 0.2566 0.2272 0.8491 0.073 Uiso 1 1 calc R . .
H60C H 0.2041 0.2997 0.8712 0.073 Uiso 1 1 calc R . .
C61 C 0.1769(9) 0.2797(5) 0.9614(4) 0.027(2) Uani 1 1 d . . .
H61A H 0.2376 0.3136 0.9518 0.032 Uiso 1 1 calc R . .
H61B H 0.2089 0.2775 0.9943 0.032 Uiso 1 1 calc R . .
C62 C 0.0716(9) 0.3160(5) 0.9657(4) 0.033(3) Uani 1 1 d . . .
H62A H 0.0959 0.3675 0.9902 0.050 Uiso 1 1 calc R . .
H62B H 0.0116 0.2837 0.9760 0.050 Uiso 1 1 calc R . .
H62C H 0.0406 0.3200 0.9336 0.050 Uiso 1 1 calc R . .
C63 C 0.6288(8) 0.3772(6) -0.0321(4) 0.022(2) Uani 1 1 d . . .
H63A H 0.6319 0.3265 -0.0543 0.027 Uiso 1 1 calc R . .
H63B H 0.6840 0.4171 -0.0397 0.027 Uiso 1 1 calc R . .
C64 C 0.5081(9) 0.3888(6) -0.0437(4) 0.030(2) Uani 1 1 d . . .
H64A H 0.4900 0.3857 -0.0785 0.045 Uiso 1 1 calc R . .
H64B H 0.5042 0.4395 -0.0228 0.045 Uiso 1 1 calc R . .
H64C H 0.4520 0.3487 -0.0374 0.045 Uiso 1 1 calc R . .
C65 C 0.5864(8) 0.3207(5) 0.0348(4) 0.023(2) Uani 1 1 d . . .
H65A H 0.6152 0.3256 0.0696 0.028 Uiso 1 1 calc R . .
H65B H 0.5097 0.3335 0.0330 0.028 Uiso 1 1 calc R . .
C66 C 0.5703(9) 0.2386(5) 0.0041(5) 0.035(3) Uani 1 1 d . . .
H66A H 0.5158 0.2052 0.0161 0.052 Uiso 1 1 calc R . .
H66B H 0.6450 0.2245 0.0063 0.052 Uiso 1 1 calc R . .
H66C H 0.5394 0.2325 -0.0304 0.052 Uiso 1 1 calc R . .
C67 C 0.7911(8) 0.3645(5) 0.0215(4) 0.025(2) Uani 1 1 d . . .
H67A H 0.7845 0.3134 -0.0028 0.030 Uiso 1 1 calc R . .
H67B H 0.8401 0.4034 0.0107 0.030 Uiso 1 1 calc R . .
C68 C 0.8522(9) 0.3655(8) 0.0709(4) 0.041(3) Uani 1 1 d . . .
H68A H 0.9285 0.3548 0.0680 0.062 Uiso 1 1 calc R . .
H68B H 0.8060 0.3261 0.0817 0.062 Uiso 1 1 calc R . .
H68C H 0.8619 0.4164 0.0952 0.062 Uiso 1 1 calc R . .
C69 C 0.6749(8) 0.4581(5) 0.0581(4) 0.022(2) Uani 1 1 d . . .
H69A H 0.5960 0.4676 0.0554 0.026 Uiso 1 1 calc R . .
H69B H 0.6979 0.4551 0.0915 0.026 Uiso 1 1 calc R . .
C70 C 0.7573(9) 0.5260(5) 0.0525(4) 0.032(2) Uani 1 1 d . . .
H70A H 0.7551 0.5732 0.0780 0.048 Uiso 1 1 calc R . .
H70B H 0.7341 0.5307 0.0198 0.048 Uiso 1 1 calc R . .
H70C H 0.8362 0.5181 0.0560 0.048 Uiso 1 1 calc R . .
C71 C 0.7091(9) 0.8085(6) 0.7910(4) 0.031(2) Uani 1 1 d . . .
H71A H 0.7108 0.8469 0.7732 0.038 Uiso 1 1 calc R . .
H71B H 0.7573 0.8349 0.8243 0.038 Uiso 1 1 calc R . .
C72 C 0.7631(10) 0.7455(6) 0.7640(5) 0.043(3) Uani 1 1 d . . .
H72A H 0.8427 0.7682 0.7622 0.064 Uiso 1 1 calc R . .
H72B H 0.7175 0.7198 0.7305 0.064 Uiso 1 1 calc R . .
H72C H 0.7640 0.7078 0.7817 0.064 Uiso 1 1 calc R . .
C73 C 0.5795(9) 0.7257(6) 0.8271(4) 0.035(3) Uani 1 1 d . . .
H73A H 0.4969 0.7042 0.8266 0.042 Uiso 1 1 calc R . .
H73B H 0.6122 0.6822 0.8109 0.042 Uiso 1 1 calc R . .
C74 C 0.6405(11) 0.7594(7) 0.8792(4) 0.043(3) Uani 1 1 d . . .
H74A H 0.6317 0.7196 0.8954 0.065 Uiso 1 1 calc R . .
H74B H 0.6073 0.8014 0.8962 0.065 Uiso 1 1 calc R . .
H74C H 0.7231 0.7795 0.8804 0.065 Uiso 1 1 calc R . .
C75 C 0.5082(10) 0.7346(6) 0.7465(4) 0.037(3) Uani 1 1 d . . .
H75A H 0.5381 0.6889 0.7318 0.045 Uiso 1 1 calc R . .
H75B H 0.4291 0.7158 0.7515 0.045 Uiso 1 1 calc R . .
C76 C 0.5013(12) 0.7789(7) 0.7109(5) 0.054(4) Uani 1 1 d . . .
H76A H 0.4505 0.7458 0.6798 0.082 Uiso 1 1 calc R . .
H76B H 0.5790 0.7967 0.7049 0.082 Uiso 1 1 calc R . .
H76C H 0.4697 0.8235 0.7247 0.082 Uiso 1 1 calc R . .
C77 C 0.5472(9) 0.8530(6) 0.8203(4) 0.031(2) Uani 1 1 d . . .
H77A H 0.5563 0.8873 0.7997 0.037 Uiso 1 1 calc R . .
H77B H 0.5983 0.8804 0.8529 0.037 Uiso 1 1 calc R . .
C78 C 0.4196(10) 0.8359(7) 0.8272(5) 0.051(4) Uani 1 1 d . . .
H78A H 0.3992 0.8844 0.8429 0.076 Uiso 1 1 calc R . .
H78B H 0.4105 0.8028 0.8482 0.076 Uiso 1 1 calc R . .
H78C H 0.3684 0.8097 0.7950 0.076 Uiso 1 1 calc R . .
C79 C 0.4277(12) 0.2543(8) 0.5058(5) 0.060(4) Uani 1 1 d . . .
H79A H 0.4290 0.3048 0.5297 0.072 Uiso 1 1 calc R . .
H79B H 0.3676 0.2150 0.5115 0.072 Uiso 1 1 calc R . .
C80 C 0.5442(14) 0.2359(9) 0.5164(5) 0.069(4) Uani 1 1 d . . .
H80A H 0.5599 0.2355 0.5505 0.104 Uiso 1 1 calc R . .
H80B H 0.6049 0.2751 0.5116 0.104 Uiso 1 1 calc R . .
H80C H 0.5432 0.1852 0.4939 0.104 Uiso 1 1 calc R . .
C81 C 0.3924(12) 0.1808(7) 0.4159(5) 0.054(4) Uani 1 1 d . . .
H81A H 0.3679 0.1835 0.3824 0.064 Uiso 1 1 calc R . .
H81B H 0.4731 0.1747 0.4186 0.064 Uiso 1 1 calc R . .
C82 C 0.3159(16) 0.1091(7) 0.4205(6) 0.078(5) Uani 1 1 d . . .
H82A H 0.3225 0.0636 0.3948 0.117 Uiso 1 1 calc R . .
H82B H 0.2351 0.1133 0.4169 0.117 Uiso 1 1 calc R . .
H82C H 0.3408 0.1043 0.4530 0.117 Uiso 1 1 calc R . .
C83 C 0.4786(11) 0.3172(7) 0.4431(5) 0.053(4) Uani 1 1 d . . .
H83A H 0.4535 0.3164 0.4088 0.064 Uiso 1 1 calc R . .
H83B H 0.5539 0.3026 0.4449 0.064 Uiso 1 1 calc R . .
C84 C 0.4973(16) 0.3985(8) 0.4768(6) 0.088(6) Uani 1 1 d . . .
H84A H 0.5548 0.4330 0.4667 0.132 Uiso 1 1 calc R . .
H84B H 0.5253 0.4009 0.5108 0.132 Uiso 1 1 calc R . .
H84C H 0.4239 0.4145 0.4748 0.132 Uiso 1 1 calc R . .
C85 C 0.2711(10) 0.2732(7) 0.4499(5) 0.052(4) Uani 1 1 d . . .
H85A H 0.2183 0.2317 0.4571 0.062 Uiso 1 1 calc R . .
H85B H 0.2747 0.3223 0.4757 0.062 Uiso 1 1 calc R . .
C86 C 0.2205(12) 0.2781(7) 0.4010(5) 0.056(4) Uani 1 1 d . . .
H86A H 0.1434 0.2884 0.4020 0.084 Uiso 1 1 calc R . .
H86B H 0.2141 0.2293 0.3753 0.084 Uiso 1 1 calc R . .
H86C H 0.2709 0.3199 0.3938 0.084 Uiso 1 1 calc R . .
C87 C 0.1537(14) 0.5335(12) 0.4397(6) 0.082(5) Uani 1 1 d . . .
H87A H 0.2264 0.5247 0.4288 0.099 Uiso 1 1 calc R . .
H87B H 0.1753 0.5778 0.4705 0.099 Uiso 1 1 calc R . .
C88 C 0.0977(19) 0.4653(13) 0.4513(7) 0.113(8) Uani 1 1 d . . .
H88A H 0.1507 0.4565 0.4768 0.169 Uiso 1 1 calc R . .
H88B H 0.0783 0.4203 0.4215 0.169 Uiso 1 1 calc R . .
H88C H 0.0267 0.4736 0.4633 0.169 Uiso 1 1 calc R . .
C89 C 0.1613(12) 0.6303(8) 0.4015(6) 0.067(5) Uani 1 1 d . . .
H89A H 0.1780 0.6677 0.4352 0.081 Uiso 1 1 calc R . .
H89B H 0.2359 0.6207 0.3932 0.081 Uiso 1 1 calc R . .
C90 C 0.1083(16) 0.6657(11) 0.3658(8) 0.097(6) Uani 1 1 d . . .
H90A H 0.1618 0.7139 0.3679 0.146 Uiso 1 1 calc R . .
H90B H 0.0351 0.6765 0.3742 0.146 Uiso 1 1 calc R . .
H90C H 0.0936 0.6298 0.3322 0.146 Uiso 1 1 calc R . .
C91 C 0.0506(15) 0.4935(10) 0.3552(6) 0.079(5) Uani 1 1 d . . .
H91A H 0.0033 0.5098 0.3311 0.095 Uiso 1 1 calc R . .
H91B H 0.0009 0.4487 0.3604 0.095 Uiso 1 1 calc R . .
C92 C 0.1528(13) 0.4682(13) 0.3331(6) 0.098(7) Uani 1 1 d . . .
H92A H 0.1229 0.4259 0.3021 0.148 Uiso 1 1 calc R . .
H92B H 0.1992 0.4508 0.3564 0.148 Uiso 1 1 calc R . .
H92C H 0.2013 0.5118 0.3269 0.148 Uiso 1 1 calc R . .
C93 C -0.0403(10) 0.5696(8) 0.4156(5) 0.050(3) Uani 1 1 d . . .
H93A H -0.0869 0.5788 0.3879 0.060 Uiso 1 1 calc R . .
H93B H -0.0840 0.5228 0.4209 0.060 Uiso 1 1 calc R . .
C94 C -0.0215(15) 0.6384(12) 0.4622(8) 0.115(8) Uani 1 1 d . . .
H94A H -0.0968 0.6456 0.4701 0.173 Uiso 1 1 calc R . .
H94B H 0.0206 0.6849 0.4568 0.173 Uiso 1 1 calc R . .
H94C H 0.0237 0.6290 0.4898 0.173 Uiso 1 1 calc R . .
C97 C 0.4291(14) 0.2137(9) 0.6687(6) 0.070(4) Uani 1 1 d . . .
H97A H 0.4633 0.2558 0.6565 0.084 Uiso 1 1 calc R . .
H97B H 0.3467 0.2143 0.6689 0.084 Uiso 1 1 calc R . .
C98 C 0.435(2) 0.1372(12) 0.6327(6) 0.129(10) Uani 1 1 d . . .
H98A H 0.3931 0.1313 0.5998 0.194 Uiso 1 1 calc R . .
H98B H 0.3989 0.0948 0.6438 0.194 Uiso 1 1 calc R . .
H98C H 0.5159 0.1364 0.6315 0.194 Uiso 1 1 calc R . .
C99 C 0.6138(15) 0.2254(14) 0.7236(8) 0.117(8) Uani 1 1 d . . .
H99A H 0.6183 0.1731 0.7044 0.140 Uiso 1 1 calc R . .
H99B H 0.6496 0.2355 0.7584 0.140 Uiso 1 1 calc R . .
C100 C 0.6819(15) 0.2865(17) 0.7029(10) 0.173(14) Uani 1 1 d . . .
H10B H 0.7632 0.2836 0.7057 0.260 Uiso 1 1 calc R . .
H10C H 0.6774 0.3382 0.7219 0.260 Uiso 1 1 calc R . .
H10D H 0.6474 0.2756 0.6682 0.260 Uiso 1 1 calc R . .
C101 C 0.4764(16) 0.3058(8) 0.7486(6) 0.079(5) Uani 1 1 d . . .
H10K H 0.3929 0.3037 0.7478 0.095 Uiso 1 1 calc R . .
H10L H 0.5068 0.3442 0.7328 0.095 Uiso 1 1 calc R . .
C102 C 0.5399(18) 0.3325(9) 0.8026(6) 0.095(7) Uani 1 1 d . . .
H10E H 0.5284 0.3833 0.8197 0.142 Uiso 1 1 calc R . .
H10F H 0.6229 0.3358 0.8037 0.142 Uiso 1 1 calc R . .
H10G H 0.5089 0.2955 0.8188 0.142 Uiso 1 1 calc R . .
C103 C 0.4360(13) 0.1692(8) 0.7404(6) 0.060(4) Uani 1 1 d . . .
H10M H 0.4472 0.1191 0.7207 0.071 Uiso 1 1 calc R . .
H10N H 0.4778 0.1808 0.7746 0.071 Uiso 1 1 calc R . .
C104 C 0.3115(14) 0.1614(10) 0.7410(6) 0.083(5) Uani 1 1 d . . .
H10H H 0.2841 0.1206 0.7550 0.125 Uiso 1 1 calc R . .
H10I H 0.2684 0.1481 0.7073 0.125 Uiso 1 1 calc R . .
H10J H 0.2991 0.2102 0.7612 0.125 Uiso 1 1 calc R . .
N1N1 N -0.0733(10) 0.7270(6) 0.8897(4) 0.055(3) Uiso 1 1 d D . .
C1N1 C -0.0281(10) 0.7046(7) 0.8578(4) 0.040(3) Uiso 1 1 d D . .
C2N1 C 0.0342(11) 0.6768(7) 0.8188(4) 0.047(3) Uiso 1 1 d D . .
H2NA H 0.0740 0.7203 0.8096 0.070 Uiso 1 1 calc R . .
H2NB H -0.0207 0.6399 0.7899 0.070 Uiso 1 1 calc R . .
H2NC H 0.0913 0.6514 0.8305 0.070 Uiso 1 1 calc R . .
N1N2 N 0.3409(9) 1.0773(5) 1.0096(4) 0.049(3) Uiso 1 1 d D . .
C1N2 C 0.3378(10) 1.0137(5) 0.9912(4) 0.036(3) Uiso 1 1 d D . .
C2N2 C 0.3356(12) 0.9326(6) 0.9696(5) 0.053(3) Uiso 1 1 d D . .
H2ND H 0.2860 0.9018 0.9850 0.080 Uiso 1 1 calc R . .
H2NE H 0.4145 0.9251 0.9752 0.080 Uiso 1 1 calc R . .
H2NF H 0.3050 0.9161 0.9341 0.080 Uiso 1 1 calc R . .
N1N3 N 0.026(3) 0.8325(19) 0.5857(15) 0.144(11) Uiso 0.571(16) 1 d PD A 1
C1N3 C 0.022(5) 0.893(2) 0.6077(18) 0.144(11) Uiso 0.571(16) 1 d PD A 1
C2N3 C 0.013(4) 0.972(2) 0.6323(15) 0.144(11) Uiso 0.571(16) 1 d PD A 1
H2NG H -0.0097 0.9955 0.6075 0.216 Uiso 0.571(16) 1 calc PR A 1
H2NH H 0.0885 1.0018 0.6527 0.216 Uiso 0.571(16) 1 calc PR A 1
H2NI H -0.0452 0.9701 0.6533 0.216 Uiso 0.571(16) 1 calc PR A 1
O1O1 O 0.030(2) 0.8603(13) 0.6202(8) 0.054(7) Uiso 0.429(16) 1 d P A 2
C1O1 C -0.001(3) 0.8801(17) 0.6994(11) 0.051(9) Uiso 0.429(16) 1 d P A 2
H1OA H -0.0155 0.9136 0.7298 0.076 Uiso 0.429(16) 1 calc PR A 2
H1OB H 0.0721 0.8651 0.7066 0.076 Uiso 0.429(16) 1 calc PR A 2
H1OC H -0.0645 0.8339 0.6860 0.076 Uiso 0.429(16) 1 calc PR A 2
C2O1 C 0.008(3) 0.922(2) 0.6634(13) 0.063(10) Uiso 0.429(16) 1 d P A 2
H2OA H 0.0735 0.9678 0.6754 0.076 Uiso 0.429(16) 1 calc PR A 2
H2OB H -0.0646 0.9368 0.6547 0.076 Uiso 0.429(16) 1 calc PR A 2
C3O1 C 0.068(5) 0.915(3) 0.5758(19) 0.118(18) Uiso 0.429(16) 1 d P A 2
H3OA H 0.0061 0.9380 0.5641 0.142 Uiso 0.429(16) 1 calc PR A 2
H3OB H 0.1444 0.9526 0.5866 0.142 Uiso 0.429(16) 1 calc PR A 2
C4O1 C 0.069(3) 0.828(2) 0.5389(14) 0.073(11) Uiso 0.429(16) 1 d P A 2
H4OA H 0.0872 0.8315 0.5074 0.110 Uiso 0.429(16) 1 calc PR A 2
H4OB H -0.0078 0.7928 0.5330 0.110 Uiso 0.429(16) 1 calc PR A 2
H4OC H 0.1273 0.8073 0.5548 0.110 Uiso 0.429(16) 1 calc PR A 2
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 C2 1.895(11) . ?
W1 C1 1.913(11) . ?
W1 C3 1.946(10) . ?
W1 O9 2.199(7) . ?
W1 O8 2.211(6) . ?
W1 O7 2.226(6) . ?
W2 C6 1.910(12) . ?
W2 C4 1.919(12) . ?
W2 C5 1.922(12) . ?
W2 O7 2.203(7) . ?
W2 O8 2.225(6) . ?
W2 O9 2.230(7) . ?
W3 C30 1.911(11) . ?
W3 C28 1.918(11) . ?
W3 C29 1.918(11) . ?
W3 O18 2.218(6) . ?
W3 O16 2.227(6) . ?
W3 O17 2.229(7) . ?
W4 C32 1.906(12) . ?
W4 C31 1.912(11) . ?
W4 C33 1.935(10) . ?
W4 O17 2.195(6) . ?
W4 O16 2.198(6) . ?
W4 O18 2.234(6) . ?
O1 C1 1.190(12) . ?
O2 C2 1.194(12) . ?
O3 C3 1.169(11) . ?
O4 C4 1.183(13) . ?
O5 C5 1.178(13) . ?
O6 C6 1.194(14) . ?
O7 C7 1.318(11) . ?
O8 C14 1.346(11) . ?
O9 C21 1.325(12) . ?
O10 C28 1.201(12) . ?
O11 C29 1.197(12) . ?
O12 C30 1.171(12) . ?
O13 C31 1.184(12) . ?
O14 C32 1.199(12) . ?
O15 C33 1.163(11) . ?
O16 C34 1.324(11) . ?
O17 C41 1.325(11) . ?
O18 C48 1.335(12) . ?
N1 C13 1.154(13) . ?
N2 C20 1.124(12) . ?
N3 C27 1.149(18) . ?
N4 C40 1.145(14) . ?
N5 C47 1.131(13) . ?
N6 C54 1.143(16) . ?
N7 C59 1.501(13) . ?
N7 C57 1.511(12) . ?
N7 C61 1.516(12) . ?
N7 C55 1.522(11) . ?
N8 C63 1.508(12) . ?
N8 C69 1.530(11) . ?
N8 C67 1.534(11) . ?
N8 C65 1.535(11) . ?
N9 C77 1.513(12) . ?
N9 C71 1.519(12) . ?
N9 C75 1.519(14) . ?
N9 C73 1.531(13) . ?
N10 C83 1.493(14) . ?
N10 C81 1.529(14) . ?
N10 C85 1.528(16) . ?
N10 C79 1.536(17) . ?
N11 C91 1.445(19) . ?
N11 C87 1.489(19) . ?
N11 C89 1.509(18) . ?
N11 C93 1.652(17) . ?
N12 C101 1.472(18) . ?
N12 C97 1.486(17) . ?
N12 C103 1.490(15) . ?
N12 C99 1.495(18) . ?
C7 C12 1.395(13) . ?
C7 C8 1.405(13) . ?
C8 C9 1.401(14) . ?
C9 C10 1.394(14) . ?
C9 C13 1.425(13) . ?
C10 C11 1.385(14) . ?
C11 C12 1.382(13) . ?
C14 C15 1.385(13) . ?
C14 C19 1.412(13) . ?
C15 C16 1.406(13) . ?
C16 C17 1.406(13) . ?
C16 C20 1.443(13) . ?
C17 C18 1.361(14) . ?
C18 C19 1.382(14) . ?
C21 C22 1.385(15) . ?
C21 C26 1.408(16) . ?
C22 C23 1.394(18) . ?
C23 C24 1.36(2) . ?
C23 C27 1.43(2) . ?
C24 C25 1.38(2) . ?
C25 C26 1.391(17) . ?
C34 C35 1.393(14) . ?
C34 C39 1.419(13) . ?
C35 C36 1.413(14) . ?
C36 C37 1.403(15) . ?
C36 C40 1.437(16) . ?
C37 C38 1.379(15) . ?
C38 C39 1.358(13) . ?
C41 C42 1.378(13) . ?
C41 C46 1.398(12) . ?
C42 C43 1.408(13) . ?
C43 C44 1.396(12) . ?
C43 C47 1.438(14) . ?
C44 C45 1.367(14) . ?
C45 C46 1.394(14) . ?
C48 C49 1.357(14) . ?
C48 C53 1.387(14) . ?
C49 C50 1.398(14) . ?
C50 C51 1.370(16) . ?
C50 C54 1.440(18) . ?
C51 C52 1.366(17) . ?
C52 C53 1.410(16) . ?
C55 C56 1.503(14) . ?
C57 C58 1.518(14) . ?
C59 C60 1.531(15) . ?
C61 C62 1.542(13) . ?
C63 C64 1.511(13) . ?
C65 C66 1.496(13) . ?
C67 C68 1.509(14) . ?
C69 C70 1.509(13) . ?
C71 C72 1.517(14) . ?
C73 C74 1.481(16) . ?
C75 C76 1.492(16) . ?
C77 C78 1.550(15) . ?
C79 C80 1.51(2) . ?
C81 C82 1.520(19) . ?
C83 C84 1.507(17) . ?
C85 C86 1.496(19) . ?
C87 C88 1.47(2) . ?
C89 C90 1.51(2) . ?
C91 C92 1.54(2) . ?
C93 C94 1.53(2) . ?
C97 C98 1.52(2) . ?
C99 C100 1.57(3) . ?
C101 C102 1.54(2) . ?
C103 C104 1.47(2) . ?
N1N1 C1N1 1.143(10) . ?
C1N1 C2N1 1.456(11) . ?
N1N2 C1N2 1.142(10) . ?
C1N2 C2N2 1.457(11) . ?
N1N3 C1N3 1.145(11) . ?
C1N3 C2N3 1.459(12) . ?
O1O1 C2O1 1.52(4) . ?
O1O1 C3O1 1.90(6) . ?
C1O1 C2O1 1.46(4) . ?
C3O1 C4O1 1.68(6) . ?
