#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:26:03 +0100 (vie 25 de mar de 2016) $
#$Revision: 179721 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/23/7002361.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_7002361
loop_
_publ_author_name
'Shen, Wei-Zheng'
'Trötscher-Kaus, Gabriele'
'Lippert, Bernhard'
_publ_section_title
;
 1H NMR spectroscopic identification of binding modes of
 2,2′-bipyridine ligands in complexes of square-planar d8 metal
 ions
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8203
_journal_page_last               8214
_journal_paper_doi               10.1039/b904173g
_journal_year                    2009
_chemical_formula_moiety         '2(C20 H22 N8 O2 Pt), 4(N O3), 5(H2 O)'
_chemical_formula_sum            'C40 H54 N20 O21 Pt2'
_chemical_formula_weight         1541.21
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-04-20
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.76(3)
_cell_angle_beta                 106.29(3)
_cell_angle_gamma                95.93(3)
_cell_formula_units_Z            2
_cell_length_a                   12.533(3)
_cell_length_b                   14.493(3)
_cell_length_c                   15.835(3)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3
_cell_volume                     2732.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.202
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9967
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    5.209
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubes
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         9967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0250P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                4719
_reflns_number_total             9967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904173g.txt
_cod_data_source_block           1_718936_shen
_cod_original_cell_volume        2732.5(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002361
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
Pt1 Pt 0.66166(4) 0.37346(3) 0.27181(3) 0.03657(15) Uani 1 1 d . . .
O2A O 0.5453(6) 0.5266(5) 0.3272(5) 0.060(2) Uani 1 1 d . . .
O2B O 0.7544(6) 0.2168(5) 0.3710(4) 0.056(2) Uani 1 1 d . . .
N1A N 0.4127(8) 0.4555(6) 0.3808(6) 0.050(2) Uani 1 1 d . . .
N1B N 0.8669(7) 0.2836(6) 0.5033(6) 0.047(3) Uani 1 1 d . . .
N1P N 0.7820(8) 0.3830(5) 0.2113(6) 0.042(2) Uani 1 1 d . . .
N3A N 0.5303(7) 0.3668(6) 0.3243(5) 0.036(2) Uani 1 1 d . . .
N3B N 0.7676(7) 0.3729(5) 0.3942(5) 0.036(2) Uani 1 1 d . . .
N4A N 0.5073(7) 0.2119(6) 0.3216(5) 0.054(3) Uani 1 1 d . . .
H39 H 0.4751 0.1598 0.331 0.065 Uiso 1 1 d R . .
H40 H 0.562 0.2123 0.2987 0.065 Uiso 1 1 d R . .
N4B N 0.7939(7) 0.5350(6) 0.4199(5) 0.057(3) Uani 1 1 d . . .
H43 H 0.8227 0.5859 0.4531 0.069 Uiso 1 1 d R . .
H44 H 0.7507 0.5369 0.3673 0.069 Uiso 1 1 d R . .
N8P N 0.5657(8) 0.3744(5) 0.1458(5) 0.037(2) Uani 1 1 d . . .
C1A C 0.3758(10) 0.5442(8) 0.3984(8) 0.078(4) Uani 1 1 d . . .
H29 H 0.3458 0.5699 0.3436 0.117 Uiso 1 1 calc R . .
H30 H 0.4382 0.5861 0.4352 0.117 Uiso 1 1 calc R . .
H31 H 0.3189 0.5353 0.428 0.117 Uiso 1 1 calc R . .
C1B C 0.8970(9) 0.1933(7) 0.5317(7) 0.073(4) Uani 1 1 d . . .
H7 H 0.8383 0.1622 0.5514 0.109 Uiso 1 1 calc R . .
H8 H 0.9655 0.2026 0.5792 0.109 Uiso 1 1 calc R . .
H9 H 0.9072 0.1557 0.483 0.109 Uiso 1 1 calc R . .
C2A C 0.4989(10) 0.4541(9) 0.3427(6) 0.046(3) Uani 1 1 d . . .
C2B C 0.7944(9) 0.2872(8) 0.4199(7) 0.044(3) Uani 1 1 d . . .
C2P C 0.8934(11) 0.3813(7) 0.2505(7) 0.052(3) Uani 1 1 d . . .
H42 H 0.917 0.3717 0.31 0.062 Uiso 1 1 calc R . .
C3P C 0.9734(10) 0.3934(8) 0.2048(9) 0.069(4) Uani 1 1 d . . .
H26 H 1.049 0.3927 0.2333 0.083 Uiso 1 1 calc R . .
C4A C 0.4757(10) 0.2884(7) 0.3406(7) 0.042(3) Uani 1 1 d . . .
C4B C 0.8148(9) 0.4538(8) 0.4481(7) 0.041(3) Uani 1 1 d . . .
C4P C 0.9380(11) 0.4062(8) 0.1179(8) 0.064(4) Uani 1 1 d . . .
H28 H 0.9891 0.4136 0.0855 0.077 Uiso 1 1 calc R . .
C5A C 0.3867(10) 0.2893(8) 0.3758(8) 0.062(4) Uani 1 1 d . . .
H32 H 0.3488 0.2343 0.3855 0.074 Uiso 1 1 calc R . .
C5B C 0.8887(8) 0.4482(8) 0.5337(7) 0.048(3) Uani 1 1 d . . .
H38 H 0.9206 0.5017 0.5718 0.058 Uiso 1 1 calc R . .
C5P C 0.8243(12) 0.4082(8) 0.0775(7) 0.063(4) Uani 1 1 d . . .
H34 H 0.8002 0.4191 0.0183 0.076 Uiso 1 1 calc R . .
C6A C 0.3576(10) 0.3706(10) 0.3950(7) 0.067(4) Uani 1 1 d . . .
H27 H 0.2981 0.3724 0.4191 0.081 Uiso 1 1 calc R . .
C6B C 0.9113(10) 0.3618(8) 0.5583(7) 0.061(4) Uani 1 1 d . . .
H37 H 0.9585 0.3569 0.6144 0.073 Uiso 1 1 calc R . .
C6P C 0.7463(11) 0.3940(7) 0.1243(7) 0.044(3) Uani 1 1 d . . .
C7P C 0.6250(9) 0.3876(6) 0.0870(7) 0.036(3) Uani 1 1 d . . .
C9P C 0.4542(10) 0.3638(7) 0.1171(7) 0.048(3) Uani 1 1 d . . .
H41 H 0.4134 0.3542 0.1573 0.057 Uiso 1 1 calc R . .
C10P C 0.3988(10) 0.3668(7) 0.0304(7) 0.056(3) Uani 1 1 d . . .
H35 H 0.3209 0.3614 0.0127 0.067 Uiso 1 1 calc R . .
C11P C 0.4562(11) 0.3777(7) -0.0316(7) 0.055(3) Uani 1 1 d . . .
H36 H 0.4189 0.3774 -0.0914 0.066 Uiso 1 1 calc R . .
C12P C 0.5718(10) 0.3890(7) -0.0009(6) 0.049(3) Uani 1 1 d . . .
H33 H 0.6138 0.3976 -0.0404 0.059 Uiso 1 1 calc R . .
Pt2 Pt 0.39493(4) 0.84550(3) 0.11511(3) 0.03977(16) Uani 1 1 d . . .
O2C O 0.2397(7) 0.6719(5) 0.1267(5) 0.060(2) Uani 1 1 d . . .
O2D O 0.5260(6) 0.9983(5) 0.2551(4) 0.052(2) Uani 1 1 d . . .
N1C N 0.1022(10) 0.7264(7) 0.1719(7) 0.069(3) Uani 1 1 d . . .
N1D N 0.6359(8) 0.9245(6) 0.3627(6) 0.050(3) Uani 1 1 d . . .
N1Y N 0.5214(8) 0.8642(5) 0.0586(5) 0.040(2) Uani 1 1 d . . .
N3C N 0.2581(7) 0.8290(7) 0.1615(5) 0.042(2) Uani 1 1 d . . .
N3D N 0.5017(7) 0.8381(6) 0.2388(5) 0.039(2) Uani 1 1 d . . .
N4C N 0.2809(8) 0.9886(6) 0.2102(6) 0.073(3) Uani 1 1 d . . .
H21 H 0.2575 1.0363 0.231 0.088 Uiso 1 1 d R . .
H22 H 0.344 0.9946 0.1983 0.088 Uiso 1 1 d R . .
N4D N 0.4700(7) 0.6789(5) 0.2279(5) 0.051(3) Uani 1 1 d . . .
H24 H 0.4829 0.6257 0.2468 0.061 Uiso 1 1 d R . .
H25 H 0.4193 0.6818 0.1789 0.061 Uiso 1 1 d R . .
N8Y N 0.3039(9) 0.8551(6) -0.0110(5) 0.046(3) Uani 1 1 d . . .
C1C C 0.0440(10) 0.6346(7) 0.1655(7) 0.082(3) Uani 1 1 d . . .
H1 H 0.0109 0.612 0.1043 0.124 Uiso 1 1 calc R . .
H2 H -0.0138 0.6366 0.1943 0.124 Uiso 1 1 calc R . .
H3 H 0.0958 0.5936 0.1934 0.124 Uiso 1 1 calc R . .
C1D C 0.6978(10) 1.0104(7) 0.4094(8) 0.082(3) Uani 1 1 d . . .
H4 H 0.7526 0.9975 0.4618 0.124 Uiso 1 1 calc R . .
H5 H 0.6475 1.049 0.4256 0.124 Uiso 1 1 calc R . .
H6 H 0.7348 1.0423 0.3722 0.124 Uiso 1 1 calc R . .
C2C C 0.2032(11) 0.7388(9) 0.1534(7) 0.053(3) Uani 1 1 d . . .
C2D C 0.5516(10) 0.9260(7) 0.2837(7) 0.044(3) Uani 1 1 d . . .
C2Y C 0.6308(10) 0.8696(7) 0.1001(7) 0.048(3) Uani 1 1 d . . .
H20 H 0.6542 0.865 0.1607 0.058 Uiso 1 1 calc R . .
C3Y C 0.7103(10) 0.8820(8) 0.0544(8) 0.060(3) Uani 1 1 d . . .
H17 H 0.7859 0.8829 0.0839 0.072 Uiso 1 1 calc R . .
C4C C 0.2211(12) 0.9092(10) 0.1960(7) 0.063(4) Uani 1 1 d . . .
C4D C 0.5253(9) 0.7558(7) 0.2723(7) 0.038(3) Uani 1 1 d . . .
C4Y C 0.6772(12) 0.8930(8) -0.0338(9) 0.069(4) Uani 1 1 d . . .
H14 H 0.7296 0.9038 -0.0646 0.083 Uiso 1 1 calc R . .
C5C C 0.1099(12) 0.8925(11) 0.2101(8) 0.087(5) Uani 1 1 d . . .
H12 H 0.0758 0.9415 0.2274 0.105 Uiso 1 1 calc R . .
C5D C 0.6091(9) 0.7565(7) 0.3507(7) 0.050(3) Uani 1 1 d . . .
H23 H 0.6278 0.7011 0.374 0.06 Uiso 1 1 calc R . .
C5Y C 0.5662(11) 0.8878(8) -0.0751(7) 0.057(4) Uani 1 1 d . . .
H16 H 0.542 0.8929 -0.1356 0.069 Uiso 1 1 calc R . .
C6C C 0.0564(12) 0.7996(12) 0.1968(9) 0.091(5) Uani 1 1 d . . .
H11 H -0.0139 0.7887 0.2057 0.109 Uiso 1 1 calc R . .
C6D C 0.6631(10) 0.8395(9) 0.3928(7) 0.059(3) Uani 1 1 d . . .
H19 H 0.7214 0.8399 0.4444 0.071 Uiso 1 1 calc R . .
C6Y C 0.4886(11) 0.8750(7) -0.0289(7) 0.043(3) Uani 1 1 d . . .
C7Y C 0.3676(11) 0.8698(7) -0.0687(7) 0.043(3) Uani 1 1 d . . .
C9Y C 0.1907(11) 0.8488(8) -0.0419(8) 0.059(3) Uani 1 1 d . . .
H18 H 0.1486 0.8392 -0.0026 0.071 Uiso 1 1 calc R . .
C10Y C 0.1351(11) 0.8562(8) -0.1298(8) 0.072(4) Uani 1 1 d . . .
H10 H 0.0573 0.8516 -0.1494 0.086 Uiso 1 1 calc R . .
C11Y C 0.1987(11) 0.8706(8) -0.1873(8) 0.064(4) Uani 1 1 d . . .
H13 H 0.1636 0.8758 -0.2466 0.076 Uiso 1 1 calc R . .
C12Y C 0.3132(11) 0.8771(7) -0.1575(7) 0.056(3) Uani 1 1 d . . .
H15 H 0.3552 0.8865 -0.1969 0.067 Uiso 1 1 calc R . .
O11 O 0.1326(9) 0.3044(7) 0.6966(6) 0.118(4) Uani 1 1 d . . .
O12 O 0.2254(9) 0.2835(7) 0.8210(7) 0.130(5) Uani 1 1 d . . .
O13 O 0.2689(9) 0.4070(7) 0.7692(6) 0.116(4) Uani 1 1 d . . .
N1N N 0.2075(11) 0.3345(9) 0.7626(8) 0.076(3) Uani 1 1 d . . .
O21 O 0.6104(11) 0.2389(8) 0.5212(7) 0.141(5) Uani 1 1 d . . .
O22 O 0.7124(10) 0.2458(8) 0.6501(7) 0.132(4) Uani 1 1 d . . .
O23 O 0.6003(11) 0.1197(8) 0.5930(7) 0.153(5) Uani 1 1 d . . .
N2N N 0.6362(12) 0.1995(10) 0.5878(9) 0.092(4) Uani 1 1 d . . .
O31 O 0.0859(9) 0.3328(8) 0.4164(7) 0.135(5) Uani 1 1 d . . .
O32 O 0.0361(14) 0.2077(9) 0.3547(10) 0.198(7) Uani 1 1 d . . .
O33 O 0.1622(12) 0.2314(11) 0.4618(12) 0.270(12) Uani 1 1 d . . .
N3N N 0.0972(12) 0.2560(8) 0.4140(8) 0.075(4) Uani 1 1 d . . .
O41 O 0.0677(11) 0.2153(13) 0.0328(10) 0.183(7) Uani 1 1 d . . .
O42 O 0.2060(14) 0.2845(12) 0.1446(10) 0.172(7) Uani 1 1 d . . .
O43 O 0.1326(11) 0.3543(12) 0.0324(8) 0.171(6) Uani 1 1 d . . .
N4N N 0.1387(16) 0.2792(14) 0.0754(16) 0.137(7) Uani 1 1 d . . .
O1W O 0.1625(8) 0.1368(7) 0.2373(6) 0.124(4) Uani 1 1 d . . .
H1W H 0.1462 0.1666 0.1921 0.186 Uiso 1 1 d R . .
H2W H 0.1157 0.1447 0.2658 0.186 Uiso 1 1 d R . .
O2W O 0.4124(8) 0.0760(5) 0.4191(5) 0.100(3) Uani 1 1 d . . .
H3W H 0.3948 0.0177 0.4103 0.151 Uiso 1 1 d R . .
H4W H 0.419 0.0925 0.4733 0.151 Uiso 1 1 d R . .
O3W O 0.1372(9) 0.0840(7) 0.7179(7) 0.146(4) Uani 1 1 d . . .
H5W H 0.1331 0.1427 0.7279 0.219 Uiso 1 1 d R . .
H6W H 0.1884 0.0809 0.6923 0.219 Uiso 1 1 d R . .
O4W O 0.2753(10) 0.4847(8) 0.1781(8) 0.187(6) Uani 1 1 d . . .
H7W H 0.2128 0.4508 0.1522 0.28 Uiso 1 1 d R . .
H8W H 0.2901 0.4772 0.233 0.28 Uiso 1 1 d R . .
O5W O 0.0301(11) 0.0088(6) 0.4156(7) 0.200(7) Uani 1 1 d . . .
H9W H 0.0319 0.0104 0.4605 0.299 Uiso 1 1 d R . .
H10W H 0.0251 0.0785 0.4024 0.299 Uiso 1 1 d R . .
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 0 '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 0.006 '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
N1P Pt1 N8P 80.7(4) . . ?
N1P Pt1 N3B 95.0(3) . . ?
N8P Pt1 N3B 175.7(3) . . ?
N1P Pt1 N3A 175.3(3) . . ?
N8P Pt1 N3A 94.8(3) . . ?
N3B Pt1 N3A 89.5(3) . . ?
C2A N1A C6A 119.4(10) . . ?
C2A N1A C1A 118.4(10) . . ?
C6A N1A C1A 122.0(11) . . ?
C6B N1B C2B 121.3(9) . . ?
C6B N1B C1B 119.4(9) . . ?
C2B N1B C1B 119.2(8) . . ?
C6P N1P C2P 119.3(10) . . ?
C6P N1P Pt1 114.8(8) . . ?
C2P N1P Pt1 125.9(8) . . ?
C4A N3A C2A 120.8(9) . . ?
C4A N3A Pt1 125.6(8) . . ?
C2A N3A Pt1 113.6(7) . . ?
C4B N3B C2B 121.3(9) . . ?
C4B N3B Pt1 122.2(6) . . ?
C2B N3B Pt1 116.4(7) . . ?
C4A N4A H39 121.2 . . ?
C4A N4A H40 118.8 . . ?
H39 N4A H40 120 . . ?
C4B N4B H43 120.9 . . ?
C4B N4B H44 119.1 . . ?
H43 N4B H44 120 . . ?
C9P N8P C7P 119.2(9) . . ?
C9P N8P Pt1 126.8(7) . . ?
C7P N8P Pt1 114.0(7) . . ?
N1A C1A H29 109.5 . . ?
N1A C1A H30 109.5 . . ?
H29 C1A H30 109.5 . . ?
N1A C1A H31 109.5 . . ?
H29 C1A H31 109.5 . . ?
H30 C1A H31 109.5 . . ?
N1B C1B H7 109.5 . . ?
N1B C1B H8 109.5 . . ?
H7 C1B H8 109.5 . . ?
N1B C1B H9 109.5 . . ?
H7 C1B H9 109.5 . . ?
H8 C1B H9 109.5 . . ?
O2A C2A N1A 120.5(11) . . ?
O2A C2A N3A 122.6(11) . . ?
N1A C2A N3A 117.0(10) . . ?
O2B C2B N3B 120.6(10) . . ?
O2B C2B N1B 121.1(10) . . ?
N3B C2B N1B 118.3(9) . . ?
N1P C2P C3P 122.6(10) . . ?
N1P C2P H42 118.7 . . ?
C3P C2P H42 118.7 . . ?
C4P C3P C2P 118.2(12) . . ?
C4P C3P H26 120.9 . . ?
C2P C3P H26 120.9 . . ?
N4A C4A N3A 117.8(11) . . ?
N4A C4A C5A 119.9(10) . . ?
N3A C4A C5A 122.3(10) . . ?
N4B C4B N3B 120.2(9) . . ?
N4B C4B C5B 120.6(10) . . ?
N3B C4B C5B 119.2(9) . . ?
C3P C4P C5P 119.5(12) . . ?
C3P C4P H28 120.3 . . ?
C5P C4P H28 120.3 . . ?
C6A C5A C4A 117.6(11) . . ?
C6A C5A H32 121.2 . . ?
C4A C5A H32 121.2 . . ?
C6B C5B C4B 118.1(10) . . ?
C6B C5B H38 120.9 . . ?
C4B C5B H38 120.9 . . ?
C6P C5P C4P 121.0(11) . . ?
C6P C5P H34 119.5 . . ?
C4P C5P H34 119.5 . . ?
C5A C6A N1A 122.8(11) . . ?
C5A C6A H27 118.6 . . ?
N1A C6A H27 118.6 . . ?
N1B C6B C5B 121.6(10) . . ?
N1B C6B H37 119.2 . . ?
C5B C6B H37 119.2 . . ?
N1P C6P C5P 119.4(11) . . ?
N1P C6P C7P 115.1(10) . . ?
C5P C6P C7P 125.5(10) . . ?
N8P C7P C12P 120.9(10) . . ?
N8P C7P C6P 114.9(9) . . ?
C12P C7P C6P 124.1(11) . . ?
N8P C9P C10P 121.5(11) . . ?
N8P C9P H41 119.3 . . ?
C10P C9P H41 119.3 . . ?
C9P C10P C11P 121.0(11) . . ?
C9P C10P H35 119.5 . . ?
C11P C10P H35 119.5 . . ?
C10P C11P C12P 116.9(10) . . ?
C10P C11P H36 121.5 . . ?
C12P C11P H36 121.5 . . ?
C7P C12P C11P 120.6(10) . . ?
C7P C12P H33 119.7 . . ?
C11P C12P H33 119.7 . . ?
N8Y Pt2 N1Y 80.6(4) . . ?
N8Y Pt2 N3C 94.3(4) . . ?
N1Y Pt2 N3C 174.9(3) . . ?
N8Y Pt2 N3D 174.1(4) . . ?
N1Y Pt2 N3D 93.5(3) . . ?
N3C Pt2 N3D 91.5(3) . . ?
C6C N1C C2C 120.9(11) . . ?
C6C N1C C1C 118.7(12) . . ?
C2C N1C C1C 120.3(11) . . ?
C6D N1D C2D 119.7(9) . . ?
C6D N1D C1D 120.6(10) . . ?
C2D N1D C1D 119.7(9) . . ?
C2Y N1Y C6Y 118.8(10) . . ?
C2Y N1Y Pt2 126.1(8) . . ?
C6Y N1Y Pt2 115.0(8) . . ?
C2C N3C C4C 123.8(10) . . ?
C2C N3C Pt2 116.9(9) . . ?
C4C N3C Pt2 119.2(8) . . ?
C4D N3D C2D 123.6(9) . . ?
C4D N3D Pt2 122.9(7) . . ?
C2D N3D Pt2 113.5(7) . . ?
C4C N4C H21 119.8 . . ?
C4C N4C H22 120.2 . . ?
H21 N4C H22 120 . . ?
C4D N4D H24 121.1 . . ?
C4D N4D H25 118.9 . . ?
H24 N4D H25 120 . . ?
C9Y N8Y C7Y 119.3(9) . . ?
C9Y N8Y Pt2 126.5(8) . . ?
C7Y N8Y Pt2 114.2(8) . . ?
N1C C1C H1 109.5 . . ?
N1C C1C H2 109.5 . . ?
H1 C1C H2 109.5 . . ?
N1C C1C H3 109.5 . . ?
H1 C1C H3 109.5 . . ?
H2 C1C H3 109.5 . . ?
N1D C1D H4 109.5 . . ?
N1D C1D H5 109.5 . . ?
H4 C1D H5 109.5 . . ?
N1D C1D H6 109.5 . . ?
H4 C1D H6 109.5 . . ?
H5 C1D H6 109.5 . . ?
O2C C2C N1C 119.4(12) . . ?
O2C C2C N3C 121.8(13) . . ?
N1C C2C N3C 118.7(11) . . ?
O2D C2D N1D 121.6(10) . . ?
O2D C2D N3D 122.8(10) . . ?
N1D C2D N3D 115.6(9) . . ?
N1Y C2Y C3Y 121.1(10) . . ?
N1Y C2Y H20 119.4 . . ?
C3Y C2Y H20 119.4 . . ?
C4Y C3Y C2Y 119.9(11) . . ?
C4Y C3Y H17 120 . . ?
C2Y C3Y H17 120 . . ?
N4C C4C N3C 120.9(12) . . ?
N4C C4C C5C 124.4(13) . . ?
N3C C4C C5C 114.7(12) . . ?
N4D C4D N3D 118.6(10) . . ?
N4D C4D C5D 122.1(9) . . ?
N3D C4D C5D 119.3(9) . . ?
C5Y C4Y C3Y 118.4(12) . . ?
C5Y C4Y H14 120.8 . . ?
C3Y C4Y H14 120.8 . . ?
C6C C5C C4C 118.1(13) . . ?
C6C C5C H12 121 . . ?
C4C C5C H12 121 . . ?
C6D C5D C4D 118.5(10) . . ?
C6D C5D H23 120.8 . . ?
C4D C5D H23 120.8 . . ?
C4Y C5Y C6Y 120.9(11) . . ?
C4Y C5Y H16 119.6 . . ?
C6Y C5Y H16 119.6 . . ?
N1C C6C C5C 123.2(13) . . ?
N1C C6C H11 118.4 . . ?
C5C C6C H11 118.4 . . ?
C5D C6D N1D 123.2(10) . . ?
C5D C6D H19 118.4 . . ?
N1D C6D H19 118.4 . . ?
N1Y C6Y C5Y 120.7(11) . . ?
N1Y C6Y C7Y 115.3(10) . . ?
C5Y C6Y C7Y 124.0(11) . . ?
N8Y C7Y C12Y 118.9(11) . . ?
N8Y C7Y C6Y 114.9(10) . . ?
C12Y C7Y C6Y 126.1(11) . . ?
N8Y C9Y C10Y 122.6(11) . . ?
N8Y C9Y H18 118.7 . . ?
C10Y C9Y H18 118.7 . . ?
C11Y C10Y C9Y 118.0(12) . . ?
C11Y C10Y H10 121 . . ?
C9Y C10Y H10 121 . . ?
C12Y C11Y C10Y 120.4(11) . . ?
C12Y C11Y H13 119.8 . . ?
C10Y C11Y H13 119.8 . . ?
C11Y C12Y C7Y 120.8(11) . . ?
C11Y C12Y H15 119.6 . . ?
C7Y C12Y H15 119.6 . . ?
O13 N1N O12 120.2(13) . . ?
O13 N1N O11 124.0(12) . . ?
O12 N1N O11 115.5(13) . . ?
O23 N2N O21 124.0(16) . . ?
O23 N2N O22 121.8(15) . . ?
O21 N2N O22 113.9(15) . . ?
O33 N3N O31 120.9(17) . . ?
O33 N3N O32 122.7(18) . . ?
O31 N3N O32 116.4(16) . . ?
O42 N4N O41 132(3) . . ?
O42 N4N O43 117(2) . . ?
O41 N4N O43 110(2) . . ?
H1W O1W H2W 108.2 . . ?
H3W O2W H4W 108 . . ?
H5W O3W H6W 106 . . ?
H7W O4W H8W 106.7 . . ?
H9W O5W H10W 102.7 . . ?
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 N1P 2.000(8) . ?
Pt1 N8P 2.022(8) . ?
Pt1 N3B 2.020(7) . ?
Pt1 N3A 2.038(8) . ?
O2A C2A 1.222(12) . ?
O2B C2B 1.210(11) . ?
N1A C2A 1.377(12) . ?
N1A C6A 1.410(13) . ?
N1A C1A 1.446(12) . ?
N1B C6B 1.350(12) . ?
N1B C2B 1.384(11) . ?
N1B C1B 1.464(11) . ?
N1P C6P 1.349(11) . ?
N1P C2P 1.363(12) . ?
N3A C4A 1.343(11) . ?
N3A C2A 1.400(13) . ?
N3B C4B 1.376(11) . ?
N3B C2B 1.378(12) . ?
N4A C4A 1.262(11) . ?
N4A H39 0.86 . ?
N4A H40 0.86 . ?
N4B C4B 1.312(11) . ?
N4B H43 0.8599 . ?
N4B H44 0.86 . ?
N8P C9P 1.331(12) . ?
N8P C7P 1.356(12) . ?
C1A H29 0.96 . ?
C1A H30 0.96 . ?
C1A H31 0.96 . ?
C1B H7 0.96 . ?
C1B H8 0.96 . ?
C1B H9 0.96 . ?
C2P C3P 1.394(14) . ?
C2P H42 0.93 . ?
C3P C4P 1.354(14) . ?
C3P H26 0.93 . ?
C4A C5A 1.380(14) . ?
C4B C5B 1.424(12) . ?
C4P C5P 1.392(14) . ?
C4P H28 0.93 . ?
C5A C6A 1.311(14) . ?
C5A H32 0.93 . ?
C5B C6B 1.370(13) . ?
C5B H38 0.93 . ?
C5P C6P 1.390(14) . ?
C5P H34 0.93 . ?
C6A H27 0.93 . ?
C6B H37 0.93 . ?
C6P C7P 1.459(14) . ?
C7P C12P 1.367(12) . ?
C9P C10P 1.359(12) . ?
C9P H41 0.93 . ?
C10P C11P 1.379(14) . ?
C10P H35 0.93 . ?
C11P C12P 1.381(14) . ?
C11P H36 0.93 . ?
C12P H33 0.93 . ?
Pt2 N8Y 2.025(8) . ?
Pt2 N1Y 2.031(8) . ?
Pt2 N3C 2.044(8) . ?
Pt2 N3D 2.056(7) . ?
O2C C2C 1.214(13) . ?
O2D C2D 1.206(11) . ?
N1C C6C 1.345(15) . ?
N1C C2C 1.375(14) . ?
N1C C1C 1.433(12) . ?
N1D C6D 1.390(12) . ?
N1D C2D 1.396(12) . ?
N1D C1D 1.435(12) . ?
N1Y C2Y 1.335(12) . ?
N1Y C6Y 1.355(11) . ?
N3C C2C 1.393(13) . ?
N3C C4C 1.426(13) . ?
N3D C4D 1.364(11) . ?
N3D C2D 1.409(12) . ?
N4C C4C 1.276(14) . ?
N4C H21 0.8601 . ?
N4C H22 0.8599 . ?
N4D C4D 1.296(11) . ?
N4D H24 0.8599 . ?
N4D H25 0.86 . ?
N8Y C9Y 1.357(13) . ?
N8Y C7Y 1.385(12) . ?
C1C H1 0.96 . ?
C1C H2 0.96 . ?
C1C H3 0.96 . ?
C1D H4 0.96 . ?
C1D H5 0.96 . ?
C1D H6 0.96 . ?
C2Y C3Y 1.391(13) . ?
C2Y H20 0.93 . ?
C3Y C4Y 1.366(13) . ?
C3Y H17 0.93 . ?
C4C C5C 1.471(16) . ?
C4D C5D 1.382(12) . ?
C4Y C5Y 1.352(14) . ?
C4Y H14 0.93 . ?
C5C C6C 1.415(17) . ?
C5C H12 0.93 . ?
C5D C6D 1.351(13) . ?
C5D H23 0.93 . ?
C5Y C6Y 1.377(13) . ?
C5Y H16 0.93 . ?
C6C H11 0.93 . ?
C6D H19 0.93 . ?
C6Y C7Y 1.462(14) . ?
C7Y C12Y 1.396(13) . ?
C9Y C10Y 1.387(13) . ?
C9Y H18 0.93 . ?
C10Y C11Y 1.380(14) . ?
C10Y H10 0.93 . ?
C11Y C12Y 1.370(14) . ?
C11Y H13 0.93 . ?
C12Y H15 0.93 . ?
O11 N1N 1.212(12) . ?
O12 N1N 1.207(11) . ?
O13 N1N 1.217(12) . ?
O21 N2N 1.212(13) . ?
O22 N2N 1.260(14) . ?
O23 N2N 1.214(13) . ?
O31 N3N 1.135(12) . ?
O32 N3N 1.165(14) . ?
O33 N3N 1.056(14) . ?
O41 N4N 1.23(2) . ?
O42 N4N 1.17(2) . ?
O43 N4N 1.32(2) . ?
O1W H1W 0.8472 . ?
O1W H2W 0.847 . ?
O2W H3W 0.843 . ?
O2W H4W 0.8538 . ?
O3W H5W 0.8651 . ?
O3W H6W 0.8535 . ?
O4W H7W 0.8586 . ?
O4W H8W 0.8528 . ?
O5W H9W 0.704 . ?
O5W H10W 1.0484 . ?
