#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:54:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179083 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/45/4304529.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_4304529
loop_
_publ_author_name
'Diego Montagner'
'Ennio Zangrando'
'Bruno Longato'
_publ_section_title
;
Role of the Phosphine Ligands on the Stabilization of Monoadducts of the
Model Nucleobases 1-Methylcytosine and 9-Methylguanine in Platinum(II)
Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2688
_journal_page_last               2695
_journal_paper_doi               10.1021/ic7020319
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C42 H37 N6 O4 P2 Pt 1+, N O3 1-, 2(C3 H7 N O)'
_chemical_formula_sum            'C48 H51 N9 O9 P2 Pt'
_chemical_formula_weight         1155.01
_chemical_name_systematic
;
 cis-bis(triphenylphosphine)-(9-methylguanine,N7)-(nitrato,O)-platinum(II) 
 nitrate dimethylformamide solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.17(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.046(3)
_cell_length_b                   22.337(3)
_cell_length_c                   17.389(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5412.1(18)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_sigmaI/netI    0.1561
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25844
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    2.710
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.819
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         10062
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0417P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                4519
_reflns_number_total             10062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7020319_file002_3.cif
_cod_data_source_block           3a
_cod_original_cell_volume        5412.1(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4304529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Pt Pt 0.35774(2) 0.482057(15) 0.303218(18) 0.05464(12) Uani 1 1 d . . .
N4 N 0.4206(6) 0.5873(4) 0.4124(5) 0.082(2) Uani 1 1 d . . .
O1 O 0.4550(3) 0.5420(2) 0.3911(3) 0.0577(14) Uani 1 1 d . . .
O2 O 0.4751(5) 0.6140(3) 0.4762(5) 0.120(3) Uani 1 1 d . . .
O3 O 0.3367(5) 0.6043(3) 0.3736(4) 0.100(2) Uani 1 1 d . . .
O6 O 0.1408(3) 0.5594(3) 0.2489(3) 0.0716(16) Uani 1 1 d . . .
N1 N 0.0509(4) 0.5507(3) 0.3278(3) 0.0611(17) Uani 1 1 d . . .
H1 H 0.0084 0.5738 0.2938 0.073 Uiso 1 1 calc R . .
N2 N -0.0506(4) 0.5442(3) 0.3990(4) 0.086(2) Uani 1 1 d . . .
H2A H -0.0644 0.5319 0.4400 0.103 Uiso 1 1 calc R . .
H2B H -0.0905 0.5664 0.3612 0.103 Uiso 1 1 calc R . .
N3 N 0.0931(4) 0.4949(3) 0.4534(4) 0.0586(18) Uani 1 1 d . . .
N7 N 0.2839(4) 0.4779(3) 0.3825(4) 0.0547(15) Uani 1 1 d . . .
N9 N 0.2495(4) 0.4489(3) 0.4887(4) 0.0582(17) Uani 1 1 d . . .
C2 C 0.0326(5) 0.5291(4) 0.3941(5) 0.063(2) Uani 1 1 d . . .
C4 C 0.1747(5) 0.4827(4) 0.4398(4) 0.0556(19) Uani 1 1 d . . .
C5 C 0.1971(5) 0.5016(3) 0.3741(4) 0.051(2) Uani 1 1 d . . .
C6 C 0.1325(5) 0.5384(4) 0.3109(5) 0.061(2) Uani 1 1 d . . .
C8 C 0.3143(5) 0.4454(4) 0.4530(5) 0.060(2) Uani 1 1 d . . .
H8 H 0.3713 0.4238 0.4737 0.071 Uiso 1 1 calc R . .
C9 C 0.2566(6) 0.4181(4) 0.5656(5) 0.084(3) Uani 1 1 d . . .
H9A H 0.2525 0.4469 0.6051 0.126 Uiso 1 1 calc R . .
H9B H 0.3169 0.3974 0.5884 0.126 Uiso 1 1 calc R . .
H9C H 0.2051 0.3898 0.5535 0.126 Uiso 1 1 calc R . .
P1 P 0.26093(14) 0.41166(10) 0.22159(13) 0.0585(6) Uani 1 1 d . . .
P2 P 0.45523(14) 0.49507(10) 0.23122(13) 0.0598(6) Uani 1 1 d . . .
C11 C 0.2096(5) 0.4314(4) 0.1137(5) 0.063(2) Uani 1 1 d . . .
C12 C 0.1739(6) 0.4878(5) 0.0918(6) 0.076(2) Uani 1 1 d . . .
H12 H 0.1834 0.5162 0.1333 0.092 Uiso 1 1 calc R . .
C13 C 0.1241(7) 0.5041(5) 0.0102(7) 0.094(3) Uani 1 1 d . . .
H13 H 0.1000 0.5426 -0.0035 0.113 Uiso 1 1 calc R . .
C14 C 0.1115(8) 0.4624(7) -0.0491(8) 0.115(5) Uani 1 1 d . . .
H14 H 0.0782 0.4729 -0.1043 0.138 Uiso 1 1 calc R . .
C15 C 0.1455(7) 0.4058(6) -0.0312(6) 0.106(4) Uani 1 1 d . . .
H15 H 0.1350 0.3781 -0.0736 0.127 Uiso 1 1 calc R . .
C16 C 0.1978(6) 0.3888(4) 0.0533(6) 0.082(3) Uani 1 1 d . . .
H16 H 0.2229 0.3504 0.0670 0.099 Uiso 1 1 calc R . .
C21 C 0.3152(6) 0.3387(4) 0.2354(5) 0.061(2) Uani 1 1 d . . .
C22 C 0.4121(7) 0.3307(4) 0.2795(6) 0.086(3) Uani 1 1 d . . .
H22 H 0.4507 0.3638 0.3014 0.104 Uiso 1 1 calc R . .
C23 C 0.4529(7) 0.2738(6) 0.2918(7) 0.105(3) Uani 1 1 d . . .
H23 H 0.5184 0.2689 0.3210 0.126 Uiso 1 1 calc R . .
C24 C 0.3947(10) 0.2247(5) 0.2600(7) 0.105(4) Uani 1 1 d . . .
H24 H 0.4216 0.1866 0.2680 0.126 Uiso 1 1 calc R . .
C25 C 0.2974(8) 0.2313(5) 0.2165(6) 0.096(3) Uani 1 1 d . . .
H25 H 0.2583 0.1981 0.1956 0.115 Uiso 1 1 calc R . .
C26 C 0.2599(6) 0.2876(5) 0.2049(5) 0.076(3) Uani 1 1 d . . .
H26 H 0.1944 0.2921 0.1752 0.092 Uiso 1 1 calc R . .
C31 C 0.1535(6) 0.3972(3) 0.2451(5) 0.059(2) Uani 1 1 d . . .
C32 C 0.1659(6) 0.3632(4) 0.3161(5) 0.071(2) Uani 1 1 d . . .
H32 H 0.2255 0.3468 0.3471 0.085 Uiso 1 1 calc R . .
C33 C 0.0878(7) 0.3541(4) 0.3403(6) 0.076(3) Uani 1 1 d . . .
H33 H 0.0953 0.3321 0.3877 0.091 Uiso 1 1 calc R . .
C34 C 0.0009(7) 0.3781(4) 0.2934(7) 0.089(3) Uani 1 1 d . . .
H34 H -0.0510 0.3725 0.3092 0.107 Uiso 1 1 calc R . .
C35 C -0.0108(6) 0.4099(4) 0.2243(6) 0.088(3) Uani 1 1 d . . .
H35 H -0.0709 0.4254 0.1926 0.106 Uiso 1 1 calc R . .
C36 C 0.0661(5) 0.4197(4) 0.2001(5) 0.071(2) Uani 1 1 d . . .
H36 H 0.0572 0.4419 0.1525 0.085 Uiso 1 1 calc R . .
C41 C 0.4265(6) 0.4652(5) 0.1274(5) 0.068(3) Uani 1 1 d . . .
C42 C 0.3827(6) 0.5003(5) 0.0577(6) 0.092(3) Uani 1 1 d . . .
H42 H 0.3679 0.5399 0.0646 0.110 Uiso 1 1 calc R . .
C43 C 0.3601(8) 0.4785(7) -0.0219(6) 0.111(4) Uani 1 1 d . . .
H43 H 0.3302 0.5025 -0.0681 0.134 Uiso 1 1 calc R . .
C44 C 0.3831(9) 0.4206(8) -0.0300(9) 0.131(6) Uani 1 1 d . . .
H44 H 0.3673 0.4049 -0.0831 0.157 Uiso 1 1 calc R . .
C45 C 0.4292(8) 0.3842(6) 0.0377(9) 0.121(4) Uani 1 1 d . . .
H45 H 0.4460 0.3451 0.0306 0.145 Uiso 1 1 calc R . .
C46 C 0.4495(6) 0.4072(5) 0.1155(6) 0.087(3) Uani 1 1 d . . .
H46 H 0.4796 0.3830 0.1615 0.104 Uiso 1 1 calc R . .
C51 C 0.5740(5) 0.4658(3) 0.2893(5) 0.063(2) Uani 1 1 d . . .
C52 C 0.6412(6) 0.4626(4) 0.2508(6) 0.081(3) Uani 1 1 d . . .
H52 H 0.6252 0.4753 0.1963 0.097 Uiso 1 1 calc R . .
C53 C 0.7321(7) 0.4398(5) 0.2962(8) 0.100(3) Uani 1 1 d . . .
H53 H 0.7775 0.4377 0.2720 0.120 Uiso 1 1 calc R . .
C54 C 0.7554(7) 0.4203(4) 0.3771(8) 0.100(3) Uani 1 1 d . . .
H54 H 0.8164 0.4051 0.4065 0.121 Uiso 1 1 calc R . .
C55 C 0.6908(7) 0.4232(4) 0.4136(6) 0.088(3) Uani 1 1 d . . .
H55 H 0.7073 0.4102 0.4681 0.105 Uiso 1 1 calc R . .
C56 C 0.5998(6) 0.4454(4) 0.3696(6) 0.072(2) Uani 1 1 d . . .
H56 H 0.5552 0.4466 0.3948 0.087 Uiso 1 1 calc R . .
C61 C 0.4684(6) 0.5739(4) 0.2207(4) 0.062(2) Uani 1 1 d . . .
C62 C 0.5526(6) 0.5992(4) 0.2222(5) 0.072(2) Uani 1 1 d . . .
H62 H 0.6059 0.5749 0.2315 0.087 Uiso 1 1 calc R . .
C63 C 0.5595(8) 0.6590(6) 0.2104(6) 0.101(3) Uani 1 1 d . . .
H63 H 0.6170 0.6745 0.2106 0.121 Uiso 1 1 calc R . .
C64 C 0.4859(10) 0.6959(5) 0.1986(7) 0.115(4) Uani 1 1 d . . .
H64 H 0.4919 0.7367 0.1911 0.138 Uiso 1 1 calc R . .
C65 C 0.3987(8) 0.6720(6) 0.1977(6) 0.114(4) Uani 1 1 d . . .
H65 H 0.3467 0.6973 0.1894 0.136 Uiso 1 1 calc R . .
C66 C 0.3899(7) 0.6111(5) 0.2092(5) 0.083(3) Uani 1 1 d . . .
H66 H 0.3327 0.5954 0.2092 0.099 Uiso 1 1 calc R . .
N5 N 0.6663(7) 0.1405(5) 0.2698(5) 0.102(3) Uani 1 1 d . . .
O7 O 0.7196(6) 0.1777(4) 0.3156(5) 0.149(3) Uani 1 1 d . . .
O8 O 0.6985(5) 0.1063(5) 0.2326(6) 0.178(4) Uani 1 1 d . . .
O9 O 0.5860(5) 0.1347(3) 0.2661(4) 0.114(2) Uani 1 1 d . . .
N10 N 0.1617(9) 0.7128(5) 0.5149(8) 0.153(4) Uani 1 1 d D . .
C17 C 0.1385(13) 0.7208(8) 0.5754(12) 0.230(10) Uani 1 1 d D . .
H17 H 0.1817 0.7426 0.6191 0.276 Uiso 1 1 calc R . .
C18 C 0.1069(14) 0.6787(9) 0.4433(10) 0.296(13) Uani 1 1 d D . .
H18A H 0.1379 0.6796 0.4041 0.445 Uiso 1 1 calc R . .
H18B H 0.0438 0.6955 0.4184 0.445 Uiso 1 1 calc R . .
H18C H 0.1023 0.6381 0.4593 0.445 Uiso 1 1 calc R . .
C19 C 0.2475(12) 0.7367(8) 0.5140(12) 0.284(12) Uani 1 1 d D . .
H19A H 0.2523 0.7282 0.4616 0.426 Uiso 1 1 calc R . .
H19B H 0.3010 0.7190 0.5579 0.426 Uiso 1 1 calc R . .
H19C H 0.2481 0.7792 0.5219 0.426 Uiso 1 1 calc R . .
O10 O 0.0689(9) 0.7045(6) 0.5844(7) 0.234(6) Uani 1 1 d D . .
N11 N 0.8097(9) 0.8025(6) 0.3999(8) 0.072(4) Uiso 0.50 1 d PD . .
C27 C 0.8014(15) 0.8501(9) 0.4290(13) 0.133(8) Uiso 0.50 1 d PD . .
H27 H 0.8363 0.8546 0.4856 0.160 Uiso 0.50 1 calc PR . .
C28 C 0.7608(18) 0.7956(12) 0.3195(13) 0.202(12) Uiso 0.50 1 d PD . .
H28A H 0.7708 0.7559 0.3032 0.303 Uiso 0.50 1 calc PR . .
H28B H 0.7823 0.8244 0.2892 0.303 Uiso 0.50 1 calc PR . .
H28C H 0.6937 0.8016 0.3075 0.303 Uiso 0.50 1 calc PR . .
C29 C 0.8684(15) 0.7554(9) 0.4296(13) 0.143(9) Uiso 0.50 1 d PD . .
H29A H 0.8526 0.7245 0.3881 0.215 Uiso 0.50 1 calc PR . .
H29B H 0.8606 0.7403 0.4783 0.215 Uiso 0.50 1 calc PR . .
H29C H 0.9337 0.7677 0.4434 0.215 Uiso 0.50 1 calc PR . .
O11 O 0.7548(11) 0.8915(7) 0.3952(9) 0.137(5) Uiso 0.50 1 d PD . .
N12 N 0.5841(10) 0.7705(6) 0.4824(8) 0.075(4) Uiso 0.50 1 d PD . .
C37 C 0.6475(13) 0.7393(9) 0.5267(13) 0.119(7) Uiso 0.50 1 d PD . .
H37 H 0.6623 0.7465 0.5829 0.143 Uiso 0.50 1 calc PR . .
C38 C 0.5274(19) 0.7477(13) 0.4099(14) 0.228(15) Uiso 0.50 1 d PD . .
H38A H 0.4803 0.7769 0.3799 0.342 Uiso 0.50 1 calc PR . .
H38B H 0.4957 0.7127 0.4192 0.342 Uiso 0.50 1 calc PR . .
H38C H 0.5652 0.7370 0.3782 0.342 Uiso 0.50 1 calc PR . .
C39 C 0.539(2) 0.8121(13) 0.5075(19) 0.262(17) Uiso 0.50 1 d PD . .
H39A H 0.4911 0.8306 0.4602 0.393 Uiso 0.50 1 calc PR . .
H39B H 0.5843 0.8418 0.5390 0.393 Uiso 0.50 1 calc PR . .
H39C H 0.5090 0.7942 0.5418 0.393 Uiso 0.50 1 calc PR . .
O12 O 0.6927(9) 0.7033(6) 0.5151(8) 0.106(4) Uiso 0.50 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Pt O1 86.9(2) . . ?
N7 Pt P1 90.38(17) . . ?
O1 Pt P1 173.88(15) . . ?
N7 Pt P2 171.40(17) . . ?
O1 Pt P2 84.51(13) . . ?
P1 Pt P2 98.08(7) . . ?
O3 N4 O2 121.8(9) . . ?
O3 N4 O1 122.1(8) . . ?
O2 N4 O1 116.1(8) . . ?
N4 O1 Pt 117.9(5) . . ?
C2 N1 C6 125.5(6) . . ?
C2 N3 C4 112.2(6) . . ?
C8 N7 C5 106.8(6) . . ?
C8 N7 Pt 123.0(5) . . ?
C5 N7 Pt 130.0(5) . . ?
C8 N9 C4 108.6(6) . . ?
C8 N9 C9 125.2(7) . . ?
C4 N9 C9 126.1(6) . . ?
N3 C2 N2 118.8(7) . . ?
N3 C2 N1 124.0(6) . . ?
N2 C2 N1 117.2(7) . . ?
N9 C4 N3 126.3(6) . . ?
N9 C4 C5 106.6(6) . . ?
N3 C4 C5 127.1(7) . . ?
N7 C5 C4 108.5(6) . . ?
N7 C5 C6 130.8(6) . . ?
C4 C5 C6 120.6(7) . . ?
O6 C6 N1 120.1(7) . . ?
O6 C6 C5 129.4(7) . . ?
N1 C6 C5 110.5(6) . . ?
N9 C8 N7 109.4(7) . . ?
C11 P1 C21 110.9(4) . . ?
C11 P1 C31 102.0(3) . . ?
C21 P1 C31 101.8(4) . . ?
C11 P1 Pt 114.1(3) . . ?
C21 P1 Pt 113.4(3) . . ?
C31 P1 Pt 113.4(2) . . ?
C61 P2 C51 106.7(4) . . ?
C61 P2 C41 104.7(4) . . ?
C51 P2 C41 103.7(4) . . ?
C61 P2 Pt 107.5(2) . . ?
C51 P2 Pt 110.6(3) . . ?
C41 P2 Pt 122.5(3) . . ?
C12 C11 C16 120.1(8) . . ?
C12 C11 P1 119.1(7) . . ?
C16 C11 P1 120.5(8) . . ?
C11 C12 C13 122.2(9) . . ?
C14 C13 C12 118.0(10) . . ?
C13 C14 C15 122.5(11) . . ?
C14 C15 C16 119.8(10) . . ?
C11 C16 C15 117.5(9) . . ?
C22 C21 C26 117.4(8) . . ?
C22 C21 P1 121.5(7) . . ?
C26 C21 P1 121.1(7) . . ?
C21 C22 C23 121.1(9) . . ?
C24 C23 C22 119.1(10) . . ?
C25 C24 C23 121.1(10) . . ?
C26 C25 C24 118.3(10) . . ?
C25 C26 C21 123.1(9) . . ?
C36 C31 C32 119.2(7) . . ?
C36 C31 P1 123.6(6) . . ?
C32 C31 P1 117.1(6) . . ?
C31 C32 C33 119.7(8) . . ?
C34 C33 C32 119.1(8) . . ?
C35 C34 C33 120.9(8) . . ?
C34 C35 C36 120.6(9) . . ?
C31 C36 C35 120.4(8) . . ?
C46 C41 C42 117.7(9) . . ?
C46 C41 P2 121.1(8) . . ?
C42 C41 P2 121.2(8) . . ?
C43 C42 C41 122.2(10) . . ?
C44 C43 C42 117.6(12) . . ?
C43 C44 C45 122.4(13) . . ?
C46 C45 C44 118.3(13) . . ?
C45 C46 C41 121.8(11) . . ?
C56 C51 C52 119.0(8) . . ?
C56 C51 P2 121.8(6) . . ?
C52 C51 P2 119.2(7) . . ?
C53 C52 C51 118.5(9) . . ?
C54 C53 C52 120.6(9) . . ?
C55 C54 C53 120.8(10) . . ?
C54 C55 C56 119.7(9) . . ?
C51 C56 C55 121.4(8) . . ?
C62 C61 C66 118.7(8) . . ?
C62 C61 P2 122.5(7) . . ?
C66 C61 P2 118.7(7) . . ?
C63 C62 C61 121.4(9) . . ?
C64 C63 C62 121.5(10) . . ?
C63 C64 C65 119.0(11) . . ?
C66 C65 C64 120.5(10) . . ?
C65 C66 C61 118.9(9) . . ?
O9 N5 O8 120.2(10) . . ?
O9 N5 O7 120.9(10) . . ?
O8 N5 O7 118.7(10) . . ?
C17 N10 C19 120.6(14) . . ?
C17 N10 C18 124.3(14) . . ?
C19 N10 C18 115.1(13) . . ?
O10 C17 N10 128.3(18) . . ?
C27 N11 C28 116.3(17) . . ?
C27 N11 C29 133.4(18) . . ?
C28 N11 C29 109.7(16) . . ?
O11 C27 N11 128(2) . . ?
C37 N12 C39 125.5(19) . . ?
C37 N12 C38 117.3(18) . . ?
C39 N12 C38 111.0(18) . . ?
O12 C37 N12 134(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
Pt N7 2.075(5) . ?
Pt O1 2.140(5) . ?
Pt P1 2.247(2) . ?
Pt P2 2.2780(18) . ?
N4 O3 1.245(8) . ?
N4 O2 1.253(8) . ?
N4 O1 1.255(8) . ?
O6 C6 1.225(8) . ?
N1 C2 1.370(8) . ?
N1 C6 1.394(8) . ?
N2 C2 1.330(8) . ?
N3 C2 1.330(9) . ?
N3 C4 1.362(8) . ?
N7 C8 1.348(8) . ?
N7 C5 1.364(8) . ?
N9 C8 1.341(8) . ?
N9 C4 1.356(9) . ?
N9 C9 1.472(8) . ?
C4 C5 1.374(9) . ?
C5 C6 1.422(10) . ?
P1 C11 1.794(8) . ?
P1 C21 1.799(8) . ?
P1 C31 1.838(8) . ?
P2 C61 1.789(8) . ?
P2 C51 1.810(8) . ?
P2 C41 1.816(9) . ?
C11 C12 1.366(10) . ?
C11 C16 1.379(10) . ?
C12 C13 1.381(11) . ?
C13 C14 1.348(14) . ?
C14 C15 1.356(13) . ?
C15 C16 1.432(12) . ?
C21 C22 1.379(10) . ?
C21 C26 1.394(10) . ?
C22 C23 1.393(12) . ?
C23 C24 1.381(12) . ?
C24 C25 1.379(13) . ?
C25 C26 1.361(11) . ?
C31 C36 1.348(9) . ?
C31 C32 1.402(10) . ?
C32 C33 1.403(10) . ?
C33 C34 1.363(11) . ?
C34 C35 1.348(11) . ?
C35 C36 1.391(10) . ?
C41 C46 1.377(11) . ?
C41 C42 1.384(11) . ?
C42 C43 1.383(12) . ?
C43 C44 1.360(15) . ?
C44 C45 1.382(15) . ?
C45 C46 1.370(13) . ?
C51 C56 1.378(10) . ?
C51 C52 1.410(9) . ?
C52 C53 1.391(11) . ?
C53 C54 1.385(12) . ?
C54 C55 1.349(11) . ?
C55 C56 1.384(10) . ?
C61 C62 1.379(10) . ?
C61 C66 1.396(10) . ?
C62 C63 1.363(11) . ?
C63 C64 1.332(12) . ?
C64 C65 1.411(13) . ?
C65 C66 1.389(12) . ?
N5 O9 1.192(9) . ?
N5 O8 1.213(9) . ?
N5 O7 1.219(9) . ?
N10 C17 1.240(12) . ?
N10 C19 1.403(13) . ?
N10 C18 1.425(13) . ?
C17 O10 1.174(13) . ?
N11 C27 1.203(15) . ?
N11 C28 1.321(17) . ?
N11 C29 1.346(15) . ?
C27 O11 1.176(16) . ?
N12 C37 1.197(15) . ?
N12 C39 1.319(17) . ?
N12 C38 1.329(18) . ?
C37 O12 1.121(15) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 N4 O1 Pt -13.7(10) . . . . ?
O2 N4 O1 Pt 164.9(6) . . . . ?
N7 Pt O1 N4 -54.0(6) . . . . ?
P1 Pt O1 N4 -117.9(13) . . . . ?
P2 Pt O1 N4 126.8(5) . . . . ?
O1 Pt N7 C8 -77.0(6) . . . . ?
P1 Pt N7 C8 97.5(6) . . . . ?
P2 Pt N7 C8 -72.0(15) . . . . ?
O1 Pt N7 C5 108.1(6) . . . . ?
P1 Pt N7 C5 -77.4(6) . . . . ?
P2 Pt N7 C5 113.1(12) . . . . ?
C4 N3 C2 N2 179.5(7) . . . . ?
C4 N3 C2 N1 -1.1(11) . . . . ?
C6 N1 C2 N3 2.6(12) . . . . ?
C6 N1 C2 N2 -178.0(7) . . . . ?
C8 N9 C4 N3 177.4(7) . . . . ?
C9 N9 C4 N3 0.8(13) . . . . ?
C8 N9 C4 C5 -2.0(9) . . . . ?
C9 N9 C4 C5 -178.6(7) . . . . ?
C2 N3 C4 N9 -179.7(7) . . . . ?
C2 N3 C4 C5 -0.4(11) . . . . ?
C8 N7 C5 C4 -0.4(8) . . . . ?
Pt N7 C5 C4 175.1(5) . . . . ?
C8 N7 C5 C6 -178.8(8) . . . . ?
Pt N7 C5 C6 -3.3(12) . . . . ?
N9 C4 C5 N7 1.5(8) . . . . ?
N3 C4 C5 N7 -177.9(7) . . . . ?
N9 C4 C5 C6 -179.9(7) . . . . ?
N3 C4 C5 C6 0.7(12) . . . . ?
C2 N1 C6 O6 178.9(7) . . . . ?
C2 N1 C6 C5 -2.1(11) . . . . ?
N7 C5 C6 O6 -2.3(14) . . . . ?
C4 C5 C6 O6 179.5(8) . . . . ?
N7 C5 C6 N1 178.8(7) . . . . ?
C4 C5 C6 N1 0.6(10) . . . . ?
C4 N9 C8 N7 1.8(9) . . . . ?
C9 N9 C8 N7 178.4(7) . . . . ?
C5 N7 C8 N9 -0.8(8) . . . . ?
Pt N7 C8 N9 -176.8(5) . . . . ?
N7 Pt P1 C11 129.2(3) . . . . ?
O1 Pt P1 C11 -167.0(13) . . . . ?
P2 Pt P1 C11 -52.4(3) . . . . ?
N7 Pt P1 C21 -102.5(3) . . . . ?
O1 Pt P1 C21 -38.7(13) . . . . ?
P2 Pt P1 C21 75.9(3) . . . . ?
N7 Pt P1 C31 12.9(3) . . . . ?
O1 Pt P1 C31 76.7(13) . . . . ?
P2 Pt P1 C31 -168.6(3) . . . . ?
N7 Pt P2 C61 -56.8(13) . . . . ?
O1 Pt P2 C61 -51.9(3) . . . . ?
P1 Pt P2 C61 133.7(3) . . . . ?
N7 Pt P2 C51 59.4(13) . . . . ?
O1 Pt P2 C51 64.3(3) . . . . ?
P1 Pt P2 C51 -110.1(3) . . . . ?
N7 Pt P2 C41 -178.0(13) . . . . ?
O1 Pt P2 C41 -173.0(4) . . . . ?
P1 Pt P2 C41 12.6(4) . . . . ?
C21 P1 C11 C12 -173.4(6) . . . . ?
C31 P1 C11 C12 78.9(7) . . . . ?
Pt P1 C11 C12 -43.8(7) . . . . ?
C21 P1 C11 C16 12.9(8) . . . . ?
C31 P1 C11 C16 -94.8(7) . . . . ?
Pt P1 C11 C16 142.5(6) . . . . ?
C16 C11 C12 C13 1.0(13) . . . . ?
P1 C11 C12 C13 -172.7(7) . . . . ?
C11 C12 C13 C14 -0.4(14) . . . . ?
C12 C13 C14 C15 0.2(17) . . . . ?
C13 C14 C15 C16 -0.6(17) . . . . ?
C12 C11 C16 C15 -1.4(12) . . . . ?
P1 C11 C16 C15 172.3(6) . . . . ?
C14 C15 C16 C11 1.2(14) . . . . ?
C11 P1 C21 C22 118.1(7) . . . . ?
C31 P1 C21 C22 -134.1(7) . . . . ?
Pt P1 C21 C22 -11.9(7) . . . . ?
C11 P1 C21 C26 -64.8(7) . . . . ?
C31 P1 C21 C26 43.1(7) . . . . ?
Pt P1 C21 C26 165.2(6) . . . . ?
C26 C21 C22 C23 1.0(12) . . . . ?
P1 C21 C22 C23 178.2(7) . . . . ?
C21 C22 C23 C24 -0.9(14) . . . . ?
C22 C23 C24 C25 0.0(16) . . . . ?
C23 C24 C25 C26 0.6(15) . . . . ?
C24 C25 C26 C21 -0.5(14) . . . . ?
C22 C21 C26 C25 -0.3(12) . . . . ?
P1 C21 C26 C25 -177.5(7) . . . . ?
C11 P1 C31 C36 -22.3(8) . . . . ?
C21 P1 C31 C36 -136.9(7) . . . . ?
Pt P1 C31 C36 100.9(7) . . . . ?
C11 P1 C31 C32 160.8(6) . . . . ?
C21 P1 C31 C32 46.1(7) . . . . ?
Pt P1 C31 C32 -76.0(6) . . . . ?
C36 C31 C32 C33 -1.3(12) . . . . ?
P1 C31 C32 C33 175.7(6) . . . . ?
C31 C32 C33 C34 0.8(13) . . . . ?
C32 C33 C34 C35 0.4(14) . . . . ?
C33 C34 C35 C36 -1.0(15) . . . . ?
C32 C31 C36 C35 0.8(12) . . . . ?
P1 C31 C36 C35 -176.1(7) . . . . ?
C34 C35 C36 C31 0.4(14) . . . . ?
C61 P2 C41 C46 152.7(7) . . . . ?
C51 P2 C41 C46 40.9(8) . . . . ?
Pt P2 C41 C46 -84.9(7) . . . . ?
C61 P2 C41 C42 -25.9(7) . . . . ?
C51 P2 C41 C42 -137.7(7) . . . . ?
Pt P2 C41 C42 96.5(7) . . . . ?
C46 C41 C42 C43 1.4(13) . . . . ?
P2 C41 C42 C43 -179.9(7) . . . . ?
C41 C42 C43 C44 -0.5(15) . . . . ?
C42 C43 C44 C45 -1.3(18) . . . . ?
C43 C44 C45 C46 2.0(19) . . . . ?
C44 C45 C46 C41 -1.0(16) . . . . ?
C42 C41 C46 C45 -0.7(13) . . . . ?
P2 C41 C46 C45 -179.3(7) . . . . ?
C61 P2 C51 C56 110.0(7) . . . . ?
C41 P2 C51 C56 -139.8(7) . . . . ?
Pt P2 C51 C56 -6.7(7) . . . . ?
C61 P2 C51 C52 -71.5(7) . . . . ?
C41 P2 C51 C52 38.7(7) . . . . ?
Pt P2 C51 C52 171.8(6) . . . . ?
C56 C51 C52 C53 -1.3(13) . . . . ?
P2 C51 C52 C53 -179.8(7) . . . . ?
C51 C52 C53 C54 0.7(14) . . . . ?
C52 C53 C54 C55 -0.3(16) . . . . ?
C53 C54 C55 C56 0.5(15) . . . . ?
C52 C51 C56 C55 1.6(13) . . . . ?
P2 C51 C56 C55 -179.9(7) . . . . ?
C54 C55 C56 C51 -1.2(14) . . . . ?
C51 P2 C61 C62 26.3(7) . . . . ?
C41 P2 C61 C62 -83.3(7) . . . . ?
Pt P2 C61 C62 144.9(6) . . . . ?
C51 P2 C61 C66 -154.8(6) . . . . ?
C41 P2 C61 C66 95.6(7) . . . . ?
Pt P2 C61 C66 -36.1(7) . . . . ?
C66 C61 C62 C63 -1.9(12) . . . . ?
P2 C61 C62 C63 177.1(7) . . . . ?
C61 C62 C63 C64 1.4(15) . . . . ?
C62 C63 C64 C65 -0.5(17) . . . . ?
C63 C64 C65 C66 0.2(17) . . . . ?
C64 C65 C66 C61 -0.7(15) . . . . ?
C62 C61 C66 C65 1.5(12) . . . . ?
P2 C61 C66 C65 -177.5(7) . . . . ?
C19 N10 C17 O10 179(2) . . . . ?
C18 N10 C17 O10 -3(3) . . . . ?
C28 N11 C27 O11 0(4) . . . . ?
C29 N11 C27 O11 171(2) . . . . ?
C39 N12 C37 O12 -179(3) . . . . ?
C38 N12 C37 O12 32(4) . . . . ?
