#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/28/7012838.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_7012838
loop_
_publ_author_name
'Beck, Bettina'
'Schneider, Alexandra'
'Freisinger, Eva'
'Holthenrich, Dagmar'
'Erxleben, Andrea'
'Albinati, Alberto'
'Zangrando, Ennio'
'Randaccio, Lucio'
'Lippert, Bernhard'
_publ_section_title
;
 Inter- and intra-molecular condensation patterns of (en)PdII with
 trans-[a2PtL2]2+ (a = am(m)ine, L = 2-aminopyridine): PtPd3 and Pt2Pd4
 species with multiple amide bridges. Unexpected trapping of a pair of
 nitrate ions by a Pt2Pd4 double coneElectronic supplementary
 information (ESI) available: 1H NMR spectra of 2a, 4a and 5; views of
 the crystal structure of 5. See
 http://www.rsc.org/suppdata/dt/b3/b301708g/
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2533
_journal_paper_doi               10.1039/b301708g
_journal_year                    2003
_chemical_formula_structural
;
[trans-{(CH3NH2)2Pt(ampy-N1,N2,N2')2}2{enPd}4](NO3)8*5H2O
;
_chemical_formula_sum            'C16 H41 N14 O14.5 Pd2 Pt'
_chemical_formula_weight         1069.52
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens
;
geom, except H2 and H2' difmap
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                108.51(3)
_cell_angle_beta                 103.75(3)
_cell_angle_gamma                110.50(3)
_cell_formula_units_Z            2
_cell_length_a                   11.447(2)
_cell_length_b                   13.201(3)
_cell_length_c                   13.673(3)
_cell_measurement_reflns_used    5905
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      4.54
_cell_volume                     1687.7(11)
_computing_cell_refinement       'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius BV, Netherlands)'
_computing_data_reduction        'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_molecular_graphics    'Siemens SHELXTL-PLUS(VMS)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measurement_device       Enraf-Nonius-KappaCCD
_diffrn_measurement_method
;
360 frames via ω-rotation (Δω\=1°) and two times 10s per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5905
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         4.54
_exptl_absorpt_coefficient_mu    5.270
_exptl_absorpt_correction_T_max  0.1780
_exptl_absorpt_correction_T_min  0.1360
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.617
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.937
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_hydrogen_treatment
;
mixed: refU, except H2 and H2' xyz refall and U=1.5U(bonded)
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5901
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.954
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_obs          0.0323
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0413P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0733
_refine_ls_wR_factor_obs         0.0695
_reflns_number_observed          4461
_reflns_number_total             5905
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b301708g.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1687.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C16 H41 N14 O14.50 Pd2 Pt'
_cod_database_code               7012838
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt1 Pt 0.84690(2) 0.70445(2) 0.47353(2) 0.03390(8) Uani 1 d . .
N7 N 1.0386(5) 0.7210(5) 0.5301(4) 0.0431(12) Uani 1 d . .
H7A H 1.0517(5) 0.6806(5) 0.4705(4) 0.046(9) Uiso 1 calc R .
H7B H 1.0981(5) 0.7993(5) 0.5582(4) 0.046(9) Uiso 1 calc R .
N7' N 0.6524(5) 0.6796(5) 0.4108(5) 0.0479(13) Uani 1 d . .
H7'1 H 0.6469(5) 0.7418(5) 0.4576(5) 0.046(9) Uiso 1 calc R .
H7'2 H 0.6372(5) 0.6831(5) 0.3445(5) 0.046(9) Uiso 1 calc R .
C7 C 1.0729(8) 0.6792(8) 0.6153(7) 0.070(2) Uani 1 d . .
H7C H 1.1610(23) 0.6835(44) 0.6282(32) 0.097(12) Uiso 1 calc R .
H7D H 1.0067(30) 0.5974(16) 0.5895(19) 0.097(12) Uiso 1 calc R .
H7E H 1.0732(51) 0.7294(29) 0.6840(14) 0.097(12) Uiso 1 calc R .
C7' C 0.5437(7) 0.5684(8) 0.3937(8) 0.080(3) Uani 1 d . .
H7'3 H 0.5424(32) 0.5008(8) 0.3387(30) 0.097(12) Uiso 1 calc R .
H7'4 H 0.4583(9) 0.5690(21) 0.3681(41) 0.097(12) Uiso 1 calc R .
H7'5 H 0.5587(27) 0.5620(23) 0.4632(11) 0.097(12) Uiso 1 calc R .
Pd1 Pd 0.84869(4) 0.88730(4) 0.21759(4) 0.03686(12) Uani 1 d . .
N11 N 0.6617(5) 0.7440(5) 0.1170(5) 0.0518(14) Uani 1 d . .
H11A H 0.6666(5) 0.6937(5) 0.0575(5) 0.085(10) Uiso 1 calc R .
H11B H 0.6328(5) 0.7033(5) 0.1553(5) 0.085(10) Uiso 1 calc R .
C11 C 0.5664(7) 0.7862(7) 0.0787(7) 0.076(2) Uani 1 d . .
H11C H 0.5369(7) 0.8168(7) 0.1375(7) 0.106(16) Uiso 1 calc R .
H11D H 0.4873(7) 0.7205(7) 0.0136(7) 0.106(16) Uiso 1 calc R .
C12 C 0.6355(8) 0.8823(8) 0.0498(8) 0.087(3) Uani 1 d . .
H12A H 0.5783(8) 0.9191(8) 0.0328(8) 0.106(16) Uiso 1 calc R .
H12B H 0.6530(8) 0.8488(8) -0.0161(8) 0.106(16) Uiso 1 calc R .
N12 N 0.7650(5) 0.9742(5) 0.1452(5) 0.059(2) Uani 1 d . .
H12C H 0.7501(5) 1.0258(5) 0.1958(5) 0.085(10) Uiso 1 calc R .
H12D H 0.8221(5) 1.0163(5) 0.1210(5) 0.085(10) Uiso 1 calc R .
Pd2 Pd 0.88364(4) 1.09614(4) 0.70094(4) 0.03675(12) Uani 1 d . .
N21 N 0.7020(5) 0.9965(5) 0.7020(6) 0.061(2) Uani 1 d . .
H21A H 0.6585(5) 0.9241(5) 0.6419(6) 0.085(10) Uiso 1 calc R .
H21B H 0.7164(5) 0.9844(5) 0.7640(6) 0.085(10) Uiso 1 calc R .
C21 C 0.6182(8) 1.0572(8) 0.6997(11) 0.111(4) Uani 1 d . .
H21C H 0.5346(8) 1.0043(8) 0.6335(11) 0.184(28) Uiso 1 calc R .
H21D H 0.5943(8) 1.0667(8) 0.7644(11) 0.184(28) Uiso 1 calc R .
C22 C 0.6687(8) 1.1648(8) 0.6993(10) 0.104(4) Uani 1 d . .
H22A H 0.6531(8) 1.2192(8) 0.7554(10) 0.184(28) Uiso 1 calc R .
H22B H 0.6184(8) 1.1565(8) 0.6268(10) 0.184(28) Uiso 1 calc R .
N22 N 0.8138(5) 1.2204(5) 0.7212(5) 0.057(2) Uani 1 d . .
H22C H 0.8606(5) 1.2797(5) 0.7917(5) 0.085(10) Uiso 1 calc R .
H22D H 0.8271(5) 1.2533(5) 0.6738(5) 0.085(10) Uiso 1 calc R .
N1 N 0.8344(4) 0.6244(4) 0.3156(4) 0.0363(11) Uani 1 d . .
C2 C 0.8759(5) 0.6797(5) 0.2532(5) 0.0335(13) Uani 1 d . .
N2 N 0.9299(5) 0.8055(4) 0.2984(4) 0.0357(11) Uani 1 d . .
H2 H 0.9271(65) 0.8212(60) 0.3606(55) 0.054 Uiso 1 d . .
C3 C 0.8671(5) 0.6138(5) 0.1470(5) 0.0408(15) Uani 1 d . .
H3 H 0.8950(5) 0.6527(5) 0.1045(5) 0.051(7) Uiso 1 calc R .
C4 C 0.8169(6) 0.4907(6) 0.1052(6) 0.048(2) Uani 1 d . .
H4 H 0.8109(6) 0.4460(6) 0.0345(6) 0.051(7) Uiso 1 calc R .
C5 C 0.7753(6) 0.4337(6) 0.1697(6) 0.046(2) Uani 1 d . .
H5 H 0.7422(6) 0.3508(6) 0.1430(6) 0.051(7) Uiso 1 calc R .
C6 C 0.7838(6) 0.5011(5) 0.2723(5) 0.0409(15) Uani 1 d . .
H6 H 0.7546(6) 0.4626(5) 0.3147(5) 0.051(7) Uiso 1 calc R .
N1' N 0.8504(5) 0.7633(4) 0.6316(4) 0.0379(12) Uani 1 d . .
C2' C 0.9035(5) 0.8785(5) 0.7090(5) 0.0341(13) Uani 1 d . .
N2' N 0.9587(5) 0.9723(4) 0.6804(4) 0.0379(12) Uani 1 d . .
H2' H 0.9497(64) 0.9408(59) 0.6113(57) 0.057 Uiso 1 d . .
C3' C 0.9030(6) 0.9046(6) 0.8148(5) 0.046(2) Uani 1 d . .
H3' H 0.9405(6) 0.9844(6) 0.8672(5) 0.051(7) Uiso 1 calc R .
C4' C 0.8472(6) 0.8133(6) 0.8433(6) 0.054(2) Uani 1 d . .
H4' H 0.8461(6) 0.8303(6) 0.9144(6) 0.051(7) Uiso 1 calc R .
C5' C 0.7928(6) 0.6953(6) 0.7640(6) 0.051(2) Uani 1 d . .
H5' H 0.7548(6) 0.6316(6) 0.7809(6) 0.051(7) Uiso 1 calc R .
C6' C 0.7960(6) 0.6743(6) 0.6617(6) 0.047(2) Uani 1 d . .
H6' H 0.7590(6) 0.5948(6) 0.6089(6) 0.051(7) Uiso 1 calc R .
N10 N 0.7457(6) -0.0212(5) 0.4169(5) 0.0536(14) Uani 1 d . .
O11 O 0.8609(5) -0.0076(4) 0.4577(4) 0.0617(14) Uani 1 d . .
O12 O 0.7257(5) 0.0494(5) 0.3799(6) 0.091(2) Uani 1 d . .
O13 O 0.6487(5) -0.1037(6) 0.4100(7) 0.116(3) Uani 1 d . .
N20 N 0.8618(8) 0.1799(7) 0.0183(7) 0.076(2) Uani 1 d . .
O21 O 0.8140(8) 0.0714(6) -0.0316(6) 0.118(3) Uani 1 d . .
O22 O 0.8692(8) 0.2207(7) 0.1153(7) 0.116(2) Uani 1 d . .
O23 O 0.9093(8) 0.2504(7) -0.0180(6) 0.129(3) Uani 1 d . .
N30 N 1.5714(9) 1.2946(7) 0.4063(8) 0.102(3) Uani 1 d D .
O31 O 1.6768(6) 1.3890(5) 0.4519(6) 0.089(2) Uani 1 d D .
O32 O 1.5079(12) 1.2523(11) 0.3019(10) 0.105(4) Uiso 0.60 d PD 1
O33 O 1.5185(19) 1.2462(16) 0.4617(14) 0.143(7) Uiso 0.60 d PD 1
O32A O 1.4475(15) 1.2621(18) 0.3688(17) 0.116(6) Uiso 0.40 d PD 2
O33A O 1.5765(27) 1.2449(22) 0.4759(18) 0.130(9) Uiso 0.40 d PD 2
N40 N 0.5833(6) 0.4900(6) -0.1281(5) 0.058(2) Uani 1 d . .
O41 O 0.6891(5) 0.5867(5) -0.0789(4) 0.0692(15) Uani 1 d . .
O42 O 0.5841(6) 0.3946(6) -0.1768(5) 0.094(2) Uani 1 d . .
O43 O 0.4737(5) 0.4891(5) -0.1306(6) 0.089(2) Uani 1 d . .
O1W O 0.1106(5) 0.4978(5) 0.1469(5) 0.079(2) Uani 1 d . .
O2W O 0.1256(5) 0.5944(5) 0.3655(5) 0.076(2) Uani 1 d . .
O3WA O 0.5521(39) 0.0771(36) 0.1702(32) 0.145(14) Uiso 0.25 d P .
O3WB O 0.6166(33) 0.1153(29) 0.1532(27) 0.113(10) Uiso 0.25 d P .
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'
Pd Pd -0.9988 1.0072 '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
N1 Pt1 N1' 172.6(2) . . ?
N1 Pt1 N7' 90.1(2) . . ?
N1' Pt1 N7' 90.0(2) . . ?
N1 Pt1 N7 87.7(2) . . ?
N1' Pt1 N7 92.0(2) . . ?
N7' Pt1 N7 177.1(2) . . ?
C7 N7 Pt1 117.9(4) . . ?
C7 N7 N7' 126.9(4) . 2_776 ?
Pt1 N7 N7' 92.7(2) . 2_776 ?
C7 N7 H7A 107.8(4) . . ?
Pt1 N7 H7A 107.84(14) . . ?
N7' N7 H7A 101.39(7) 2_776 . ?
C7 N7 H7B 107.8(4) . . ?
Pt1 N7 H7B 107.84(15) . . ?
N7' N7 H7B 19.48(6) 2_776 . ?
H7A N7 H7B 107.2 . . ?
C7' N7' Pt1 117.1(4) . . ?
C7' N7' H7'1 108.0(4) . . ?
Pt1 N7' H7'1 108.0(2) . . ?
C7' N7' H7'2 108.0(4) . . ?
Pt1 N7' H7'2 108.0(2) . . ?
H7'1 N7' H7'2 107.3 . . ?
N7 C7 H7C 109.5(3) . . ?
N7 C7 H7D 109.5(4) . . ?
H7C C7 H7D 109.5 . . ?
N7 C7 H7E 109.5(4) . . ?
H7C C7 H7E 109.47(7) . . ?
H7D C7 H7E 109.47(7) . . ?
N7' C7' H7'3 109.5(4) . . ?
N7' C7' H7'4 109.5(4) . . ?
H7'3 C7' H7'4 109.5 . . ?
N7' C7' H7'5 109.5(4) . . ?
H7'3 C7' H7'5 109.5 . . ?
H7'4 C7' H7'5 109.5 . . ?
N11 Pd1 N2 98.3(2) . . ?
N11 Pd1 N12 82.4(2) . . ?
N2 Pd1 N12 176.4(2) . . ?
N11 Pd1 N2' 177.7(2) . 2_776 ?
N2 Pd1 N2' 79.7(2) . 2_776 ?
N12 Pd1 N2' 99.7(2) . 2_776 ?
N11 Pd1 Pd2 132.2(2) . 2_776 ?
N2 Pd1 Pd2 45.45(13) . 2_776 ?
N12 Pd1 Pd2 136.0(2) . 2_776 ?
N2' Pd1 Pd2 45.55(14) 2_776 2_776 ?
C11 N11 Pd1 109.7(4) . . ?
C11 N11 H11A 109.7(4) . . ?
Pd1 N11 H11A 109.7(2) . . ?
C11 N11 H11B 109.7(4) . . ?
Pd1 N11 H11B 109.7(2) . . ?
H11A N11 H11B 108.2 . . ?
N11 C11 C12 107.9(6) . . ?
N11 C11 H11C 110.1(4) . . ?
C12 C11 H11C 110.1(6) . . ?
N11 C11 H11D 110.1(4) . . ?
C12 C11 H11D 110.1(5) . . ?
H11C C11 H11D 108.4 . . ?
C11 C12 N12 109.4(7) . . ?
C11 C12 H12A 109.8(5) . . ?
N12 C12 H12A 109.8(4) . . ?
C11 C12 H12B 109.8(6) . . ?
N12 C12 H12B 109.8(5) . . ?
H12A C12 H12B 108.2 . . ?
C12 N12 Pd1 108.3(5) . . ?
C12 N12 H12C 110.0(5) . . ?
Pd1 N12 H12C 110.0(2) . . ?
C12 N12 H12D 110.0(5) . . ?
Pd1 N12 H12D 110.0(2) . . ?
H12C N12 H12D 108.4 . . ?
N22 Pd2 N21 82.0(2) . . ?
N22 Pd2 N2 99.5(2) . 2_776 ?
N21 Pd2 N2 178.4(2) . 2_776 ?
N22 Pd2 N2' 178.7(2) . . ?
N21 Pd2 N2' 99.3(2) . . ?
N2 Pd2 N2' 79.3(2) 2_776 . ?
N22 Pd2 Pd1 133.5(2) . 2_776 ?
N21 Pd2 Pd1 133.4(2) . 2_776 ?
N2 Pd2 Pd1 45.07(14) 2_776 2_776 ?
N2' Pd2 Pd1 45.41(13) . 2_776 ?
C21 N21 Pd2 110.8(5) . . ?
C21 N21 H21A 109.5(5) . . ?
Pd2 N21 H21A 109.5(2) . . ?
C21 N21 H21B 109.5(6) . . ?
Pd2 N21 H21B 109.5(2) . . ?
H21A N21 H21B 108.1 . . ?
C22 C21 N21 118.3(6) . . ?
C22 C21 H21C 107.7(7) . . ?
N21 C21 H21C 107.7(5) . . ?
C22 C21 H21D 107.7(7) . . ?
N21 C21 H21D 107.7(6) . . ?
H21C C21 H21D 107.1 . . ?
C21 C22 N22 115.8(7) . . ?
C21 C22 H22A 108.3(7) . . ?
N22 C22 H22A 108.3(5) . . ?
C21 C22 H22B 108.3(7) . . ?
N22 C22 H22B 108.3(5) . . ?
H22A C22 H22B 107.4 . . ?
C22 N22 Pd2 110.8(5) . . ?
C22 N22 H22C 109.5(5) . . ?
Pd2 N22 H22C 109.5(2) . . ?
C22 N22 H22D 109.5(5) . . ?
Pd2 N22 H22D 109.5(2) . . ?
H22C N22 H22D 108.1 . . ?
C2 N1 C6 118.7(5) . . ?
C2 N1 Pt1 126.8(4) . . ?
C6 N1 Pt1 114.4(4) . . ?
N1 C2 C3 121.0(5) . . ?
N1 C2 N2 118.6(5) . . ?
C3 C2 N2 120.5(5) . . ?
C2 N2 Pd1 121.6(4) . . ?
C2 N2 Pd2 118.5(4) . 2_776 ?
Pd1 N2 Pd2 89.5(2) . 2_776 ?
C2 N2 N2' 110.7(3) . . ?
Pd1 N2 N2' 106.8(2) . . ?
Pd2 N2 N2' 107.3(2) 2_776 . ?
C2 N2 H2 100.7(49) . . ?
Pd1 N2 H2 112.5(48) . . ?
Pd2 N2 H2 114.9(47) 2_776 . ?
N2' N2 H2 10.1(48) . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2(4) . . ?
C2 C3 H3 120.2(4) . . ?
C3 C4 C5 119.5(6) . . ?
C3 C4 H4 120.3(4) . . ?
C5 C4 H4 120.3(4) . . ?
C6 C5 C4 119.1(6) . . ?
C6 C5 H5 120.5(4) . . ?
C4 C5 H5 120.5(4) . . ?
C5 C6 N1 122.2(6) . . ?
C5 C6 H6 118.9(4) . . ?
N1 C6 H6 118.9(3) . . ?
C2' N1' C6' 117.6(5) . . ?
C2' N1' Pt1 127.6(4) . . ?
C6' N1' Pt1 114.7(4) . . ?
N1' C2' C3' 121.0(5) . . ?
N1' C2' N2' 119.1(5) . . ?
C3' C2' N2' 119.8(5) . . ?
C2' N2' Pd1 120.1(4) . 2_776 ?
C2' N2' Pd2 117.8(4) . . ?
Pd1 N2' Pd2 89.0(2) 2_776 . ?
C2' N2' N2 109.5(3) . . ?
Pd1 N2' N2 109.1(2) 2_776 . ?
Pd2 N2' N2 109.7(2) . . ?
C2' N2' H2' 108.2(46) . . ?
Pd1 N2' H2' 111.5(44) 2_776 . ?
Pd2 N2' H2' 108.8(44) . . ?
N2 N2' H2' 2.5(42) . . ?
C4' C3' C2' 120.4(6) . . ?
C4' C3' H3' 119.8(4) . . ?
C2' C3' H3' 119.8(4) . . ?
C3' C4' C5' 118.6(6) . . ?
C3' C4' H4' 120.7(4) . . ?
C5' C4' H4' 120.7(4) . . ?
C6' C5' C4' 118.9(6) . . ?
C6' C5' H5' 120.6(4) . . ?
C4' C5' H5' 120.6(4) . . ?
C5' C6' N1' 123.5(6) . . ?
C5' C6' H6' 118.2(4) . . ?
N1' C6' H6' 118.2(4) . . ?
O13 N10 O11 121.0(6) . . ?
O13 N10 O12 118.5(6) . . ?
O11 N10 O12 120.5(6) . . ?
O21 N20 O23 124.9(9) . . ?
O21 N20 O22 116.7(8) . . ?
O23 N20 O22 118.3(9) . . ?
O31 N30 O32A 137.5(12) . . ?
O31 N30 O32 117.7(10) . . ?
O31 N30 O33 122.0(13) . . ?
O32 N30 O33 119.8(13) . . ?
O31 N30 O33A 105.5(14) . . ?
O32A N30 O33A 98.9(17) . . ?
O42 N40 O41 121.1(6) . . ?
O42 N40 O43 119.1(6) . . ?
O41 N40 O43 119.8(7) . . ?
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 N1 2.025(5) . ?
Pt1 N1' 2.037(5) . ?
Pt1 N7' 2.050(5) . ?
Pt1 N7 2.052(5) . ?
N7 C7 1.469(8) . ?
N7 N7' 7.123(8) 2_776 ?
N7 H7A 0.90 . ?
N7 H7B 0.90 . ?
N7' C7' 1.458(8) . ?
N7' H7'1 0.90 . ?
N7' H7'2 0.90 . ?
C7 H7C 0.96 . ?
C7 H7D 0.96 . ?
C7 H7E 0.96 . ?
C7' H7'3 0.96 . ?
C7' H7'4 0.96 . ?
C7' H7'5 0.96 . ?
Pd1 N11 2.041(5) . ?
Pd1 N2 2.056(5) . ?
Pd1 N12 2.062(5) . ?
Pd1 N2' 2.068(5) 2_776 ?
Pd1 Pd2 2.9036(10) 2_776 ?
N11 C11 1.453(9) . ?
N11 H11A 0.90 . ?
N11 H11B 0.90 . ?
C11 C12 1.469(11) . ?
C11 H11C 0.97 . ?
C11 H11D 0.97 . ?
C12 N12 1.478(9) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
N12 H12C 0.90 . ?
N12 H12D 0.90 . ?
Pd2 N22 2.035(5) . ?
Pd2 N21 2.040(5) . ?
Pd2 N2 2.069(5) 2_776 ?
Pd2 N2' 2.073(5) . ?
Pd2 Pd1 2.9036(10) 2_776 ?
N21 C21 1.451(9) . ?
N21 H21A 0.90 . ?
N21 H21B 0.90 . ?
C21 C22 1.334(11) . ?
C21 H21C 0.97 . ?
C21 H21D 0.97 . ?
C22 N22 1.470(9) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
N22 H22C 0.90 . ?
N22 H22D 0.90 . ?
N1 C2 1.353(7) . ?
N1 C6 1.378(7) . ?
C2 C3 1.395(8) . ?
C2 N2 1.403(7) . ?
N2 Pd2 2.069(5) 2_776 ?
N2 N2' 4.859(7) . ?
N2 H2 0.82(6) . ?
C3 C4 1.378(8) . ?
C3 H3 0.93 . ?
C4 C5 1.393(9) . ?
C4 H4 0.93 . ?
C5 C6 1.361(8) . ?
C5 H5 0.93 . ?
C6 H6 0.93 . ?
N1' C2' 1.352(7) . ?
N1' C6' 1.361(7) . ?
C2' C3' 1.379(8) . ?
C2' N2' 1.401(7) . ?
N2' Pd1 2.068(5) 2_776 ?
N2' H2' 0.87(7) . ?
C3' C4' 1.375(9) . ?
C3' H3' 0.93 . ?
C4' C5' 1.385(9) . ?
C4' H4' 0.93 . ?
C5' C6' 1.348(9) . ?
C5' H5' 0.93 . ?
C6' H6' 0.93 . ?
N10 O13 1.210(7) . ?
N10 O11 1.226(6) . ?
N10 O12 1.253(7) . ?
N20 O21 1.212(9) . ?
N20 O23 1.215(9) . ?
N20 O22 1.232(9) . ?
N30 O31 1.222(8) . ?
N30 O32A 1.244(13) . ?
N30 O32 1.263(10) . ?
N30 O33 1.267(12) . ?
N30 O33A 1.318(14) . ?
N40 O42 1.228(8) . ?
N40 O41 1.239(7) . ?
N40 O43 1.242(7) . ?
O3WA O3WB 0.87(4) . ?
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
N1 Pt1 N7 C7 -129.6(5) . . . . ?
N1' Pt1 N7 C7 43.0(5) . . . . ?
N7' Pt1 N7 C7 -91.4(43) . . . . ?
N1 Pt1 N7 N7' 95.59(15) . . . 2_776 ?
N1' Pt1 N7 N7' -91.85(15) . . . 2_776 ?
N7' Pt1 N7 N7' 133.8(42) . . . 2_776 ?
N1 Pt1 N7' C7' 90.7(6) . . . . ?
N1' Pt1 N7' C7' -81.9(6) . . . . ?
N7 Pt1 N7' C7' 52.5(44) . . . . ?
N2 Pd1 N11 C11 160.0(5) . . . . ?
N12 Pd1 N11 C11 -16.5(5) . . . . ?
N2' Pd1 N11 C11 -172.6(50) 2_776 . . . ?
Pd2 Pd1 N11 C11 -165.6(4) 2_776 . . . ?
Pd1 N11 C11 C12 41.5(8) . . . . ?
N11 C11 C12 N12 -52.5(10) . . . . ?
C11 C12 N12 Pd1 37.5(9) . . . . ?
N11 Pd1 N12 C12 -11.5(5) . . . . ?
N2 Pd1 N12 C12 -112.2(31) . . . . ?
N2' Pd1 N12 C12 167.6(5) 2_776 . . . ?
Pd2 Pd1 N12 C12 135.3(5) 2_776 . . . ?
N22 Pd2 N21 C21 8.1(7) . . . . ?
N2 Pd2 N21 C21 160.7(78) 2_776 . . . ?
N2' Pd2 N21 C21 -171.9(6) . . . . ?
Pd1 Pd2 N21 C21 153.5(6) 2_776 . . . ?
Pd2 N21 C21 C22 -1.1(14) . . . . ?
N21 C21 C22 N22 -10.3(17) . . . . ?
C21 C22 N22 Pd2 16.6(13) . . . . ?
N21 Pd2 N22 C22 -13.1(6) . . . . ?
N2 Pd2 N22 C22 167.7(6) 2_776 . . . ?
N2' Pd2 N22 C22 167.3(100) . . . . ?
Pd1 Pd2 N22 C22 -158.4(5) 2_776 . . . ?
N1' Pt1 N1 C2 -174.7(12) . . . . ?
N7' Pt1 N1 C2 94.7(5) . . . . ?
N7 Pt1 N1 C2 -87.1(5) . . . . ?
N1' Pt1 N1 C6 2.0(16) . . . . ?
N7' Pt1 N1 C6 -88.7(4) . . . . ?
N7 Pt1 N1 C6 89.6(4) . . . . ?
C6 N1 C2 C3 0.4(7) . . . . ?
Pt1 N1 C2 C3 176.9(4) . . . . ?
C6 N1 C2 N2 -178.7(5) . . . . ?
Pt1 N1 C2 N2 -2.1(7) . . . . ?
N1 C2 N2 Pd1 -123.1(5) . . . . ?
C3 C2 N2 Pd1 57.8(6) . . . . ?
N1 C2 N2 Pd2 128.1(4) . . . 2_776 ?
C3 C2 N2 Pd2 -51.0(6) . . . 2_776 ?
N1 C2 N2 N2' 3.5(5) . . . . ?
C3 C2 N2 N2' -175.6(4) . . . . ?
N11 Pd1 N2 C2 20.3(5) . . . . ?
N12 Pd1 N2 C2 120.5(31) . . . . ?
N2' Pd1 N2 C2 -158.7(5) 2_776 . . . ?
Pd2 Pd1 N2 C2 -123.7(5) 2_776 . . . ?
N11 Pd1 N2 Pd2 144.0(2) . . . 2_776 ?
N12 Pd1 N2 Pd2 -115.8(31) . . . 2_776 ?
N2' Pd1 N2 Pd2 -34.9(2) 2_776 . . 2_776 ?
Pd2 Pd1 N2 Pd2 0.0 2_776 . . 2_776 ?
N11 Pd1 N2 N2' -108.0(2) . . . . ?
N12 Pd1 N2 N2' -7.8(32) . . . . ?
N2' Pd1 N2 N2' 73.0(2) 2_776 . . . ?
Pd2 Pd1 N2 N2' 108.0(2) 2_776 . . . ?
N1 C2 C3 C4 -0.7(8) . . . . ?
N2 C2 C3 C4 178.3(5) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C3 C4 C5 C6 0.7(9) . . . . ?
C4 C5 C6 N1 -1.1(9) . . . . ?
C2 N1 C6 C5 0.5(8) . . . . ?
Pt1 N1 C6 C5 -176.4(4) . . . . ?
N1 Pt1 N1' C2' 171.6(12) . . . . ?
N7' Pt1 N1' C2' -97.8(5) . . . . ?
N7 Pt1 N1' C2' 84.3(5) . . . . ?
N1 Pt1 N1' C6' -6.2(16) . . . . ?
N7' Pt1 N1' C6' 84.5(4) . . . . ?
N7 Pt1 N1' C6' -93.5(4) . . . . ?
C6' N1' C2' C3' 0.3(8) . . . . ?
Pt1 N1' C2' C3' -177.4(4) . . . . ?
C6' N1' C2' N2' -179.1(5) . . . . ?
Pt1 N1' C2' N2' 3.2(7) . . . . ?
N1' C2' N2' Pd1 -129.1(5) . . . 2_776 ?
C3' C2' N2' Pd1 51.5(7) . . . 2_776 ?
N1' C2' N2' Pd2 124.5(5) . . . . ?
C3' C2' N2' Pd2 -55.0(6) . . . . ?
N1' C2' N2' N2 -1.8(6) . . . . ?
C3' C2' N2' N2 178.8(4) . . . . ?
N22 Pd2 N2' C2' 159.0(100) . . . . ?
N21 Pd2 N2' C2' -20.7(5) . . . . ?
N2 Pd2 N2' C2' 158.6(4) 2_776 . . . ?
Pd1 Pd2 N2' C2' 123.9(5) 2_776 . . . ?
N22 Pd2 N2' Pd1 35.0(103) . . . 2_776 ?
N21 Pd2 N2' Pd1 -144.6(2) . . . 2_776 ?
N2 Pd2 N2' Pd1 34.7(2) 2_776 . . 2_776 ?
Pd1 Pd2 N2' Pd1 0.000(1) 2_776 . . 2_776 ?
N22 Pd2 N2' N2 -74.9(102) . . . . ?
N21 Pd2 N2' N2 105.5(2) . . . . ?
N2 Pd2 N2' N2 -75.3(2) 2_776 . . . ?
Pd1 Pd2 N2' N2 -109.9(2) 2_776 . . . ?
C2 N2 N2' C2' -3.0(5) . . . . ?
Pd1 N2 N2' C2' 131.3(3) . . . . ?
Pd2 N2 N2' C2' -133.8(4) 2_776 . . . ?
C2 N2 N2' Pd1 130.3(3) . . . 2_776 ?
Pd1 N2 N2' Pd1 -95.4(2) . . . 2_776 ?
Pd2 N2 N2' Pd1 -0.5(3) 2_776 . . 2_776 ?
C2 N2 N2' Pd2 -133.7(3) . . . . ?
Pd1 N2 N2' Pd2 0.7(2) . . . . ?
Pd2 N2 N2' Pd2 95.5(2) 2_776 . . . ?
N1' C2' C3' C4' -0.4(9) . . . . ?
N2' C2' C3' C4' 179.0(6) . . . . ?
C2' C3' C4' C5' 0.4(9) . . . . ?
C3' C4' C5' C6' -0.3(10) . . . . ?
C4' C5' C6' N1' 0.1(10) . . . . ?
C2' N1' C6' C5' -0.2(9) . . . . ?
Pt1 N1' C6' C5' 177.8(5) . . . . ?
