#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062975.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_4062975
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049801r
_journal_year                    2004
_chemical_formula_sum            'C22 H30 N4 O16 Pt'
_chemical_formula_weight         801.59
_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                93.59(3)
_cell_angle_beta                 102.60(3)
_cell_angle_gamma                91.88(3)
_cell_formula_units_Z            2
_cell_length_a                   8.606(3)
_cell_length_b                   11.552(5)
_cell_length_c                   14.680(4)
_cell_measurement_temperature    143(2)
_cell_volume                     1419.9(9)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.875
_cod_database_code               4062975
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
Pt Pt 0.789704(16) 0.724404(12) 0.815951(9) 0.01772(8) Uani 1 1 d . . .
O11 O 0.7056(4) 0.5641(3) 0.8446(2) 0.0291(7) Uani 1 1 d U . .
O12 O 0.5356(4) 0.4229(3) 0.7895(3) 0.0443(9) Uani 1 1 d U . .
O13 O 0.3278(4) 0.4435(3) 0.6377(3) 0.0411(9) Uani 1 1 d U . .
O14 O 0.2078(4) 0.5850(3) 0.4947(2) 0.0304(7) Uani 1 1 d U . .
O15 O 0.3520(4) 0.8169(3) 0.5115(2) 0.0348(8) Uani 1 1 d U . .
O16 O 0.6685(5) 0.9112(4) 0.5871(3) 0.0543(11) Uani 1 1 d U . .
O17 O 0.5563(4) 0.9654(3) 0.6999(3) 0.0411(8) Uani 1 1 d U . .
O21 O 1.0561(5) 0.6915(3) 0.7075(3) 0.0410(8) Uani 1 1 d U . .
O22 O 0.9686(6) 0.7780(4) 0.5848(3) 0.0564(11) Uani 1 1 d U . .
O23 O 1.1793(4) 0.9685(3) 0.6583(2) 0.0339(8) Uani 1 1 d U . .
O24 O 1.1504(4) 1.1813(3) 0.7640(2) 0.0279(7) Uani 1 1 d U . .
O25 O 0.9468(3) 1.1803(2) 0.8838(2) 0.0226(6) Uani 1 1 d U . .
O26 O 0.6733(4) 1.0569(3) 0.8995(2) 0.0355(8) Uani 1 1 d U . .
O27 O 0.7975(4) 0.9173(3) 0.9692(2) 0.0352(8) Uani 1 1 d U . .
O1 O 0.9831(4) 0.7152(3) 0.9314(2) 0.0267(7) Uani 1 1 d D . .
H01 H 0.990(6) 0.772(4) 0.975(3) 0.032 Uiso 1 1 d D . .
H02 H 1.081(5) 0.708(5) 0.921(4) 0.032 Uiso 1 1 d D . .
N11 N 0.5848(4) 0.5212(3) 0.7818(3) 0.0267(8) Uani 1 1 d U . .
N12 N 0.5886(4) 0.8926(3) 0.6444(3) 0.0283(8) Uani 1 1 d U . .
N21 N 1.0048(5) 0.7758(3) 0.6685(3) 0.0266(8) Uani 1 1 d U . .
N22 N 0.7750(4) 0.9852(3) 0.9069(2) 0.0235(7) Uani 1 1 d U . .
C11 C 0.5974(5) 0.7030(4) 0.7147(3) 0.0198(8) Uani 1 1 d U . .
C12 C 0.5196(5) 0.5926(4) 0.7099(3) 0.0224(8) Uani 1 1 d U . .
C13 C 0.3863(5) 0.5518(4) 0.6388(3) 0.0251(9) Uani 1 1 d U . .
C14 C 0.3285(5) 0.6254(4) 0.5680(3) 0.0228(8) Uani 1 1 d U . .
C15 C 0.3957(5) 0.7371(4) 0.5718(3) 0.0242(8) Uani 1 1 d U . .
C16 C 0.5264(5) 0.7729(4) 0.6459(3) 0.0210(8) Uani 1 1 d U . .
C17 C 0.1582(6) 0.4191(5) 0.6209(5) 0.0451(13) Uani 1 1 d U . .
H17A H 0.1359 0.3599 0.6619 0.054 Uiso 1 1 calc R . .
H17B H 0.1179 0.3907 0.5554 0.054 Uiso 1 1 calc R . .
H17C H 0.1055 0.4903 0.6340 0.054 Uiso 1 1 calc R . .
C18 C 0.2623(7) 0.5098(5) 0.4276(4) 0.0479(14) Uani 1 1 d U . .
H18A H 0.1712 0.4808 0.3780 0.058 Uiso 1 1 calc R . .
H18B H 0.3145 0.4442 0.4587 0.058 Uiso 1 1 calc R . .
H18C H 0.3384 0.5533 0.4002 0.058 Uiso 1 1 calc R . .
C19 C 0.2270(10) 0.8034(6) 0.4327(5) 0.071(2) Uani 1 1 d U . .
H19A H 0.2521 0.7442 0.3880 0.086 Uiso 1 1 calc R . .
H19B H 0.2121 0.8774 0.4035 0.086 Uiso 1 1 calc R . .
H19C H 0.1289 0.7791 0.4513 0.086 Uiso 1 1 calc R . .
C21 C 0.8885(5) 0.8733(4) 0.7901(3) 0.0212(8) Uani 1 1 d U . .
C22 C 0.9870(5) 0.8796(4) 0.7271(3) 0.0205(8) Uani 1 1 d U . .
C23 C 1.0745(5) 0.9796(4) 0.7143(3) 0.0213(8) Uani 1 1 d U . .
C24 C 1.0615(5) 1.0817(3) 0.7682(3) 0.0201(8) Uani 1 1 d U . .
C25 C 0.9584(5) 1.0818(3) 0.8290(3) 0.0191(8) Uani 1 1 d U . .
C26 C 0.8770(5) 0.9787(3) 0.8387(3) 0.0188(8) Uani 1 1 d U . .
C27 C 1.1934(7) 1.0547(5) 0.5954(4) 0.0433(13) Uani 1 1 d U . .
H27A H 1.2471 1.0233 0.5475 0.052 Uiso 1 1 calc R . .
H27B H 1.2558 1.1224 0.6299 0.052 Uiso 1 1 calc R . .
H27C H 1.0870 1.0780 0.5653 0.052 Uiso 1 1 calc R . .
C28 C 1.3101(6) 1.1793(5) 0.8202(4) 0.0429(13) Uani 1 1 d U . .
H28A H 1.3681 1.2529 0.8172 0.051 Uiso 1 1 calc R . .
H28B H 1.3652 1.1151 0.7963 0.051 Uiso 1 1 calc R . .
H28C H 1.3056 1.1684 0.8852 0.051 Uiso 1 1 calc R . .
C29 C 0.8481(6) 1.2655(4) 0.8342(3) 0.0332(10) Uani 1 1 d U . .
H29A H 0.8412 1.3322 0.8776 0.040 Uiso 1 1 calc R . .
H29B H 0.7410 1.2306 0.8080 0.040 Uiso 1 1 calc R . .
H29C H 0.8951 1.2913 0.7834 0.040 Uiso 1 1 calc R . .
C96 C 1.3605(7) 0.8536(6) 0.8876(4) 0.0502(14) Uani 1 1 d U . .
H96A H 1.4450 0.9144 0.9094 0.060 Uiso 1 1 calc R . .
H96B H 1.2592 0.8819 0.8981 0.060 Uiso 1 1 calc R . .
H96C H 1.3506 0.8337 0.8207 0.060 Uiso 1 1 calc R . .
C97 C 1.4007(6) 0.7492(5) 0.9401(4) 0.0447(13) Uani 1 1 d U . .
H97A H 1.5010 0.7186 0.9282 0.054 Uiso 1 1 calc R . .
H97B H 1.4158 0.7695 1.0081 0.054 Uiso 1 1 calc R . .
C98 C 1.3077(8) 0.5551(6) 0.9440(5) 0.0595(16) Uani 1 1 d U . .
H98A H 1.3280 0.5614 1.0132 0.071 Uiso 1 1 calc R . .
H98B H 1.4048 0.5273 0.9255 0.071 Uiso 1 1 calc R . .
C99 C 1.1702(10) 0.4711(6) 0.9051(7) 0.078(2) Uani 1 1 d U . .
H99A H 1.1915 0.3962 0.9319 0.093 Uiso 1 1 calc R . .
H99B H 1.1555 0.4611 0.8369 0.093 Uiso 1 1 calc R . .
H99C H 1.0734 0.5010 0.9209 0.093 Uiso 1 1 calc R . .
O99 O 1.2728(4) 0.6632(3) 0.9099(3) 0.0437(9) Uani 1 1 d U . .
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 C11 1.966(4) . ?
Pt C21 1.988(4) . ?
Pt O11 2.067(3) . ?
Pt O1 2.112(3) . ?
O11 N11 1.291(5) . ?
O12 N11 1.219(5) . ?
O13 C13 1.331(6) . ?
O13 C17 1.441(6) . ?
O14 C14 1.368(5) . ?
O14 C18 1.438(6) . ?
O15 C15 1.324(5) . ?
O15 C19 1.394(7) . ?
O16 N12 1.221(5) . ?
O17 N12 1.215(5) . ?
O21 N21 1.208(5) . ?
O22 N21 1.201(5) . ?
O23 C23 1.350(5) . ?
O23 C27 1.420(6) . ?
O24 C24 1.373(5) . ?
O24 C28 1.442(6) . ?
O25 C25 1.370(5) . ?
O25 C29 1.448(5) . ?
O26 N22 1.217(5) . ?
O27 N22 1.229(5) . ?
N11 C12 1.412(6) . ?
N12 C16 1.470(5) . ?
N21 C22 1.463(5) . ?
N22 C26 1.468(5) . ?
C11 C16 1.382(6) . ?
C11 C12 1.411(6) . ?
C12 C13 1.417(6) . ?
C13 C14 1.401(6) . ?
C14 C15 1.389(6) . ?
C15 C16 1.414(6) . ?
C21 C22 1.388(6) . ?
C21 C26 1.389(6) . ?
C22 C23 1.403(6) . ?
C23 C24 1.400(6) . ?
C24 C25 1.389(6) . ?
C25 C26 1.394(6) . ?
C96 C97 1.482(9) . ?
C97 O99 1.434(6) . ?
C98 O99 1.393(7) . ?
C98 C99 1.492(10) . ?
