#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:45:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179422 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/19/4331954.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331954
loop_
_publ_author_name
'Chen, Wanzhi'
'Liu, Fenghui'
'Xu, Duanjun'
'Matsumoto, Kazuko'
'Kishi, Shinobu'
'Kato, Masako'
_publ_section_title
;
 Luminescent Amidate-Bridged One-Dimensional
 Platinum(II)−Thallium(I) Coordination Polymers Assembled via
 Metallophilic Attraction
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5552
_journal_page_last               5560
_journal_paper_doi               10.1021/ic051932c
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C22 H60 Cl2 N8 O14 Pt2 Tl2'
_chemical_formula_weight         1530.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.344(5)
_cell_length_b                   11.344(5)
_cell_length_c                   30.27(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3373(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1304
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            19186
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    13.521
_exptl_absorpt_correction_T_max  0.2533
_exptl_absorpt_correction_T_min  0.0538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.597
_refine_diff_density_min         -2.005
_refine_diff_density_rms         0.342
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_coef       0.0036(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         8472
_refine_ls_number_restraints     298
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0889P)²+70.7006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                8029
_reflns_number_total             8472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051932csup1.cif
_cod_data_source_block           p31a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3374(3)
_cod_original_sg_symbol_H-M      P3(1)
_cod_database_code               4331954
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
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
Pt1 Pt 0.89078(9) 0.26008(8) 0.54316(3) 0.0378(2) Uani 1 1 d .
Pt2 Pt 0.86468(8) 0.74102(8) 0.55782(2) 0.0318(2) Uani 1 1 d .
Tl1 Tl 0.77959(9) 0.44888(8) 0.55230(3) 0.0416(2) Uani 1 1 d .
Tl2 Tl 0.97141(10) 1.04393(9) 0.54998(4) 0.0493(3) Uani 1 1 d .
Cl1 Cl 0.6607(10) 0.5132(9) 0.6935(3) 0.080(2) Uani 1 1 d D
Cl2 Cl 0.3474(10) 0.3472(11) 0.5027(3) 0.080(2) Uani 1 1 d D
O1 O 0.9820(16) 0.5179(16) 0.6068(5) 0.041(3) Uani 1 1 d U
O2 O 0.9633(16) 0.5861(19) 0.4940(6) 0.046(4) Uani 1 1 d U
O3 O 0.776(3) 0.912(2) 0.4936(8) 0.082(8) Uani 1 1 d U
O4 O 0.763(2) -0.0168(18) 0.6032(6) 0.061(5) Uani 1 1 d U
O60 O 0.203(3) 0.007(2) 0.6073(12) 0.107(10) Uani 1 1 d DU
O71 O 0.778(3) 0.609(4) 0.7146(14) 0.184(10) Uani 1 1 d DU
O72 O 0.692(5) 0.478(5) 0.6525(12) 0.184(10) Uani 1 1 d DU
O73 O 0.567(4) 0.552(5) 0.6788(14) 0.184(10) Uani 1 1 d DU
O74 O 0.588(6) 0.411(3) 0.7243(12) 0.184(10) Uani 1 1 d DU
O81 O 0.263(4) 0.272(6) 0.5376(13) 0.182(10) Uani 1 1 d DU
O82 O 0.394(4) 0.281(5) 0.4755(15) 0.182(10) Uani 1 1 d DU
O83 O 0.268(4) 0.386(6) 0.4783(15) 0.182(10) Uani 1 1 d DU
O84 O 0.474(3) 0.459(4) 0.5172(15) 0.182(10) Uani 1 1 d DU
O1W O 0.739(4) 0.367(3) 0.7959(10) 0.120(12) Uani 1 1 d U
N1 N 0.827(2) 0.206(2) 0.6052(5) 0.041(4) Uani 1 1 d U
H1 H 0.8303 0.2685 0.6221 0.049 Uiso 1 1 calc R
N2 N 1.076(2) 0.4129(18) 0.5688(6) 0.041(4) Uani 1 1 d U
H2 H 1.1500 0.4161 0.5610 0.050 Uiso 1 1 calc R
N3 N 0.962(3) 0.328(2) 0.4800(7) 0.054(5) Uani 1 1 d U
H3A H 0.9727 0.4112 0.4764 0.081 Uiso 1 1 calc R
H3B H 0.9017 0.2718 0.4604 0.081 Uiso 1 1 calc R
H3C H 1.0410 0.3317 0.4762 0.081 Uiso 1 1 calc R
N4 N 0.706(2) 0.109(2) 0.5196(8) 0.056(6) Uani 1 1 d U
H4A H 0.7175 0.0457 0.5060 0.084 Uiso 1 1 calc R
H4B H 0.6725 0.1444 0.5007 0.084 Uiso 1 1 calc R
H4C H 0.6485 0.0710 0.5421 0.084 Uiso 1 1 calc R
N5 N 1.048(2) 0.784(2) 0.5309(9) 0.057(6) Uani 1 1 d U
H5 H 1.1220 0.8538 0.5397 0.069 Uiso 1 1 calc R
N6 N 0.792(2) 0.7284(19) 0.4954(7) 0.045(5) Uani 1 1 d U
H6 H 0.7811 0.6601 0.4799 0.054 Uiso 1 1 calc R
N7 N 0.6772(17) 0.6995(16) 0.5813(6) 0.033(4) Uani 1 1 d U
H7A H 0.6801 0.7770 0.5884 0.049 Uiso 1 1 calc R
H7B H 0.6560 0.6467 0.6051 0.049 Uiso 1 1 calc R
H7C H 0.6145 0.6569 0.5605 0.049 Uiso 1 1 calc R
N8 N 0.9373(19) 0.7486(19) 0.6195(7) 0.043(4) Uani 1 1 d U
H8A H 0.8934 0.6661 0.6316 0.064 Uiso 1 1 calc R
H8B H 0.9246 0.8064 0.6359 0.064 Uiso 1 1 calc R
H8C H 1.0258 0.7766 0.6181 0.064 Uiso 1 1 calc RD
C1 C 0.776(2) 0.077(3) 0.6243(9) 0.049(6) Uani 1 1 d U
C2 C 0.756(2) 0.064(3) 0.6737(8) 0.045(5) Uani 1 1 d U
C3 C 0.766(4) 0.185(4) 0.6958(12) 0.088(6) Uani 1 1 d U
H3D H 0.7344 0.1626 0.7258 0.132 Uiso 1 1 calc R
H3E H 0.7103 0.2135 0.6804 0.132 Uiso 1 1 calc R
H3F H 0.8587 0.2577 0.6957 0.132 Uiso 1 1 calc R
C4 C 0.618(4) -0.054(4) 0.6811(12) 0.088(6) Uani 1 1 d U
H4D H 0.6163 -0.1359 0.6724 0.132 Uiso 1 1 calc R
H4E H 0.5531 -0.0427 0.6638 0.132 Uiso 1 1 calc R
H4F H 0.5947 -0.0590 0.7118 0.132 Uiso 1 1 calc R
C5 C 0.852(4) 0.027(4) 0.6902(13) 0.088(6) Uani 1 1 d U
H5A H 0.9390 0.0821 0.6763 0.132 Uiso 1 1 calc R
H5B H 0.8201 -0.0674 0.6836 0.132 Uiso 1 1 calc R
H5C H 0.8617 0.0402 0.7215 0.132 Uiso 1 1 calc R
C6 C 1.080(2) 0.503(2) 0.5962(6) 0.050(7) Uani 1 1 d DU
C7 C 1.216(2) 0.593(2) 0.6178(8) 0.054(6) Uani 1 1 d DU
C8 C 1.242(3) 0.732(3) 0.6333(13) 0.109(9) Uani 1 1 d DU
H8D H 1.3189 0.8024 0.6178 0.164 Uiso 1 1 calc R
H8E H 1.2604 0.7413 0.6645 0.164 Uiso 1 1 calc R
H8F H 1.1632 0.7402 0.6275 0.164 Uiso 1 1 calc RD
C9 C 1.335(3) 0.607(4) 0.5905(12) 0.109(9) Uani 1 1 d DU
H9A H 1.3170 0.6109 0.5597 0.164 Uiso 1 1 calc R
H9B H 1.3474 0.5308 0.5959 0.164 Uiso 1 1 calc R
H9C H 1.4166 0.6897 0.5986 0.164 Uiso 1 1 calc R
C10 C 1.209(4) 0.520(3) 0.6627(10) 0.109(9) Uani 1 1 d DU
H10A H 1.2309 0.4492 0.6575 0.164 Uiso 1 1 calc R
H10B H 1.1191 0.4803 0.6748 0.164 Uiso 1 1 calc R
H10C H 1.2734 0.5845 0.6832 0.164 Uiso 1 1 calc R
C11 C 1.052(2) 0.706(2) 0.5007(8) 0.039(5) Uani 1 1 d U
C12 C 1.184(2) 0.777(3) 0.4693(9) 0.052(7) Uani 1 1 d U
C13 C 1.209(5) 0.661(4) 0.4502(16) 0.099(8) Uani 1 1 d U
H13A H 1.1388 0.6074 0.4294 0.149 Uiso 1 1 calc R
H13B H 1.2074 0.6043 0.4740 0.149 Uiso 1 1 calc R
H13C H 1.2961 0.7019 0.4358 0.149 Uiso 1 1 calc R
C14 C 1.311(4) 0.892(5) 0.4958(16) 0.099(8) Uani 1 1 d U
H14A H 1.3840 0.9450 0.4756 0.149 Uiso 1 1 calc R
H14B H 1.3407 0.8512 0.5174 0.149 Uiso 1 1 calc R
H14C H 1.2844 0.9509 0.5102 0.149 Uiso 1 1 calc R
C15 C 1.141(4) 0.828(5) 0.4298(15) 0.099(8) Uani 1 1 d U
H15A H 1.1376 0.7762 0.4041 0.149 Uiso 1 1 calc R
H15B H 1.2061 0.9221 0.4251 0.149 Uiso 1 1 calc R
H15C H 1.0532 0.8169 0.4352 0.149 Uiso 1 1 calc R
C16 C 0.763(2) 0.808(2) 0.4772(8) 0.042(5) Uani 1 1 d U
C17 C 0.705(3) 0.781(3) 0.4288(9) 0.054(6) Uani 1 1 d U
C18 C 0.574(4) 0.775(4) 0.4262(16) 0.092(12) Uani 1 1 d U
H18A H 0.5806 0.8546 0.4395 0.138 Uiso 1 1 calc R
H18B H 0.5071 0.6953 0.4417 0.138 Uiso 1 1 calc R
H18C H 0.5476 0.7694 0.3958 0.138 Uiso 1 1 calc R
C19 C 0.704(5) 0.654(4) 0.4106(13) 0.085(10) Uani 1 1 d U
H19A H 0.6679 0.5837 0.4325 0.127 Uiso 1 1 calc R
H19B H 0.7956 0.6769 0.4035 0.127 Uiso 1 1 calc R
H19C H 0.6489 0.6231 0.3845 0.127 Uiso 1 1 calc R
C20 C 0.815(5) 0.901(4) 0.4000(11) 0.091(12) Uani 1 1 d U
H20A H 0.7957 0.8786 0.3693 0.136 Uiso 1 1 calc R
H20B H 0.9031 0.9146 0.4070 0.136 Uiso 1 1 calc R
H20C H 0.8123 0.9828 0.4062 0.136 Uiso 1 1 calc R
C61 C 0.425(4) 0.139(5) 0.5927(15) 0.103(12) Uani 1 1 d DU
H61A H 0.4968 0.1483 0.6114 0.155 Uiso 1 1 calc R
H61B H 0.4590 0.2156 0.5729 0.155 Uiso 1 1 calc R
H61C H 0.3893 0.0567 0.5759 0.155 Uiso 1 1 calc R
C62 C 0.314(3) 0.135(3) 0.6203(11) 0.099(12) Uani 1 1 d DU
H62A H 0.3329 0.1377 0.6516 0.119 Uiso 1 1 calc R
H62B H 0.2974 0.2095 0.6131 0.119 Uiso 1 1 calc 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 0.0000 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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Pt1 N4 90.4(9) . .
N1 Pt1 N3 176.5(8) . .
N4 Pt1 N3 92.0(10) . .
N1 Pt1 N2 88.0(8) . .
N4 Pt1 N2 178.3(9) . .
N3 Pt1 N2 89.5(9) . .
N1 Pt1 Tl1 85.1(5) . .
N4 Pt1 Tl1 90.6(6) . .
N3 Pt1 Tl1 92.3(6) . .
N2 Pt1 Tl1 88.8(5) . .
N1 Pt1 Tl2 84.1(5) . 1_545
N4 Pt1 Tl2 86.7(6) . 1_545
N3 Pt1 Tl2 98.6(6) . 1_545
N2 Pt1 Tl2 93.6(5) . 1_545
Tl1 Pt1 Tl2 168.85(4) . 1_545
N6 Pt2 N5 88.4(10) . .
N6 Pt2 N8 178.3(8) . .
N5 Pt2 N8 90.8(9) . .
N6 Pt2 N7 88.3(8) . .
N5 Pt2 N7 176.6(9) . .
N8 Pt2 N7 92.5(7) . .
N6 Pt2 Tl1 88.6(5) . .
N5 Pt2 Tl1 88.1(6) . .
N8 Pt2 Tl1 89.9(5) . .
N7 Pt2 Tl1 92.4(4) . .
N6 Pt2 Tl2 85.7(5) . .
N5 Pt2 Tl2 85.2(5) . .
N8 Pt2 Tl2 95.8(5) . .
N7 Pt2 Tl2 93.9(4) . .
Tl1 Pt2 Tl2 171.35(4) . .
O2 Tl1 O1 85.8(5) . .
O2 Tl1 Pt2 69.5(4) . .
O1 Tl1 Pt2 83.3(3) . .
O2 Tl1 Pt1 82.3(4) . .
O1 Tl1 Pt1 69.6(3) . .
Pt2 Tl1 Pt1 142.10(4) . .
O3 Tl2 O4 81.7(8) . 1_565
O3 Tl2 Pt1 84.4(4) . 1_565
O4 Tl2 Pt1 70.1(4) 1_565 1_565
O3 Tl2 Pt2 70.0(5) . .
O4 Tl2 Pt2 81.9(4) 1_565 .
Pt1 Tl2 Pt2 144.54(4) 1_565 .
O71 Cl1 O74 106(3) . .
O71 Cl1 O72 111(3) . .
O74 Cl1 O72 119(3) . .
O71 Cl1 O73 119(2) . .
O74 Cl1 O73 104(3) . .
O72 Cl1 O73 98(3) . .
O82 Cl2 O81 117(4) . .
O82 Cl2 O83 110(3) . .
O81 Cl2 O83 104(3) . .
O82 Cl2 O84 100(3) . .
O81 Cl2 O84 113(3) . .
O83 Cl2 O84 114(4) . .
C6 O1 Tl1 120.5(12) . .
C11 O2 Tl1 121.2(15) . .
C16 O3 Tl2 118.5(17) . .
C1 O4 Tl2 113.7(17) . 1_545
C1 N1 Pt1 127.2(15) . .
C1 N1 H1 116.4 . .
Pt1 N1 H1 116.4 . .
C6 N2 Pt1 121.3(17) . .
C6 N2 H2 119.3 . .
Pt1 N2 H2 119.3 . .
Pt1 N3 H3A 109.5 . .
Pt1 N3 H3B 109.5 . .
H3A N3 H3B 109.5 . .
Pt1 N3 H3C 109.5 . .
H3A N3 H3C 109.5 . .
H3B N3 H3C 109.5 . .
Pt1 N4 H4A 109.5 . .
Pt1 N4 H4B 109.5 . .
H4A N4 H4B 109.5 . .
Pt1 N4 H4C 109.5 . .
H4A N4 H4C 109.5 . .
H4B N4 H4C 109.5 . .
C11 N5 Pt2 119.8(19) . .
C11 N5 H5 120.1 . .
Pt2 N5 H5 120.1 . .
C16 N6 Pt2 127.4(17) . .
C16 N6 H6 116.3 . .
Pt2 N6 H6 116.3 . .
Pt2 N7 H7A 109.5 . .
Pt2 N7 H7B 109.5 . .
H7A N7 H7B 109.5 . .
Pt2 N7 H7C 109.5 . .
H7A N7 H7C 109.5 . .
H7B N7 H7C 109.5 . .
Pt2 N8 H8A 109.5 . .
Pt2 N8 H8B 109.5 . .
H8A N8 H8B 109.5 . .
Pt2 N8 H8C 109.5 . .
H8A N8 H8C 109.5 . .
H8B N8 H8C 109.5 . .
O4 C1 N1 121(2) . .
O4 C1 C2 120(2) . .
N1 C1 C2 118(2) . .
C5 C2 C3 114(3) . .
C5 C2 C4 107(3) . .
C3 C2 C4 109(3) . .
C5 C2 C1 106(2) . .
C3 C2 C1 115(2) . .
C4 C2 C1 106(2) . .
C2 C3 H3D 109.5 . .
C2 C3 H3E 109.5 . .
H3D C3 H3E 109.5 . .
C2 C3 H3F 109.5 . .
H3D C3 H3F 109.5 . .
H3E C3 H3F 109.5 . .
C2 C4 H4D 109.5 . .
C2 C4 H4E 109.5 . .
H4D C4 H4E 109.5 . .
C2 C4 H4F 109.5 . .
H4D C4 H4F 109.5 . .
H4E C4 H4F 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O1 C6 N2 125.7(19) . .
O1 C6 C7 118.2(18) . .
N2 C6 C7 116(2) . .
C9 C7 C6 112.7(19) . .
C9 C7 C8 111(2) . .
C6 C7 C8 116.1(18) . .
C9 C7 C10 109(2) . .
C6 C7 C10 104.5(18) . .
C8 C7 C10 102(2) . .
C7 C8 H8D 109.5 . .
C7 C8 H8E 109.5 . .
H8D C8 H8E 109.5 . .
C7 C8 H8F 109.4 . .
H8D C8 H8F 109.5 . .
H8E C8 H8F 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.4 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.4 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O2 C11 N5 126(2) . .
O2 C11 C12 119(2) . .
N5 C11 C12 115(2) . .
C15 C12 C13 105(3) . .
C15 C12 C14 114(3) . .
C13 C12 C14 114(3) . .
C15 C12 C11 105(2) . .
C13 C12 C11 108(2) . .
C14 C12 C11 110(2) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.4 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O3 C16 N6 125(2) . .
O3 C16 C17 114(2) . .
N6 C16 C17 121(2) . .
C18 C17 C19 114(3) . .
C18 C17 C20 112(3) . .
C19 C17 C20 104(3) . .
C18 C17 C16 112(3) . .
C19 C17 C16 108(2) . .
C20 C17 C16 106(2) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C62 C61 H61A 109.4 . .
C62 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C62 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
O60 C62 C61 100(3) . .
O60 C62 H62A 111.7 . .
C61 C62 H62A 111.7 . .
O60 C62 H62B 111.7 . .
C61 C62 H62B 111.7 . .
H62A C62 H62B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N1 1.998(18) .
Pt1 N4 2.06(2) .
Pt1 N3 2.07(2) .
Pt1 N2 2.09(2) .
Pt1 Tl1 2.9927(16) .
Pt1 Tl2 3.0224(17) 1_545
Pt2 N6 2.04(2) .
Pt2 N5 2.05(2) .
Pt2 N8 2.03(2) .
Pt2 N7 2.061(17) .
Pt2 Tl1 2.9571(16) .
Pt2 Tl2 3.0282(17) .
Tl1 O2 2.576(17) .
Tl1 O1 2.610(16) .
Tl2 O3 2.60(2) .
Tl2 O4 2.65(2) 1_565
Tl2 Pt1 3.0224(17) 1_565
Cl1 O71 1.386(18) .
Cl1 O74 1.390(19) .
Cl1 O72 1.404(19) .
Cl1 O73 1.406(18) .
Cl2 O82 1.385(19) .
Cl2 O81 1.393(19) .
Cl2 O83 1.394(19) .
Cl2 O84 1.426(19) .
O1 C6 1.25(3) .
O2 C11 1.24(3) .
O3 C16 1.22(3) .
O4 C1 1.18(3) .
O4 Tl2 2.65(2) 1_545
O60 C62 1.421(19) .
N1 C1 1.40(3) .
N1 H1 0.8600 .
N2 C6 1.29(3) .
N2 H2 0.8600 .
N3 H3A 0.8900 .
N3 H3B 0.8900 .
N3 H3C 0.8900 .
N4 H4A 0.8900 .
N4 H4B 0.8900 .
N4 H4C 0.8900 .
N5 C11 1.29(3) .
N5 H5 0.8600 .
N6 C16 1.24(3) .
N6 H6 0.8600 .
N7 H7A 0.8900 .
N7 H7B 0.8900 .
N7 H7C 0.8900 .
N8 H8A 0.8900 .
N8 H8B 0.8900 .
N8 H8C 0.8900 .
C1 C2 1.51(4) .
C2 C5 1.44(5) .
C2 C3 1.48(5) .
C2 C4 1.48(5) .
C3 H3D 0.9600 .
C3 H3E 0.9600 .
C3 H3F 0.9600 .
C4 H4D 0.9600 .
C4 H4E 0.9600 .
C4 H4F 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.51(3) .
C7 C9 1.525(18) .
C7 C8 1.525(18) .
C7 C10 1.576(18) .
C8 H8D 0.9600 .
C8 H8E 0.9600 .
C8 H8F 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.61(3) .
C12 C15 1.51(5) .
C12 C13 1.58(5) .
C12 C14 1.59(6) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.57(3) .
C17 C18 1.45(4) .
C17 C19 1.54(5) .
C17 C20 1.57(4) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C61 C62 1.494(19) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
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_4
N6 Pt2 Tl1 O2 62.9(7) . .
N5 Pt2 Tl1 O2 -25.6(9) . .
N8 Pt2 Tl1 O2 -116.4(7) . .
N7 Pt2 Tl1 O2 151.1(7) . .
Tl2 Pt2 Tl1 O2 14.4(5) . .
N6 Pt2 Tl1 O1 151.0(7) . .
N5 Pt2 Tl1 O1 62.5(8) . .
N8 Pt2 Tl1 O1 -28.3(6) . .
N7 Pt2 Tl1 O1 -120.8(6) . .
Tl2 Pt2 Tl1 O1 102.5(4) . .
N6 Pt2 Tl1 Pt1 107.4(6) . .
N5 Pt2 Tl1 Pt1 18.9(8) . .
N8 Pt2 Tl1 Pt1 -71.9(5) . .
N7 Pt2 Tl1 Pt1 -164.4(5) . .
Tl2 Pt2 Tl1 Pt1 58.9(3) . .
N1 Pt1 Tl1 O2 152.9(7) . .
N4 Pt1 Tl1 O2 -116.8(8) . .
N3 Pt1 Tl1 O2 -24.7(8) . .
N2 Pt1 Tl1 O2 64.8(6) . .
Tl2 Pt1 Tl1 O2 167.3(4) 1_545 .
N1 Pt1 Tl1 O1 64.5(7) . .
N4 Pt1 Tl1 O1 154.8(8) . .
N3 Pt1 Tl1 O1 -113.1(8) . .
N2 Pt1 Tl1 O1 -23.6(6) . .
Tl2 Pt1 Tl1 O1 78.9(5) 1_545 .
N1 Pt1 Tl1 Pt2 111.5(6) . .
N4 Pt1 Tl1 Pt2 -158.2(7) . .
N3 Pt1 Tl1 Pt2 -66.1(7) . .
N2 Pt1 Tl1 Pt2 23.3(5) . .
Tl2 Pt1 Tl1 Pt2 125.9(2) 1_545 .
N6 Pt2 Tl2 O3 21.2(9) . .
N5 Pt2 Tl2 O3 110.0(10) . .
N8 Pt2 Tl2 O3 -159.6(9) . .
N7 Pt2 Tl2 O3 -66.7(8) . .
Tl1 Pt2 Tl2 O3 69.9(7) . .
N6 Pt2 Tl2 O4 105.2(8) . 1_565
N5 Pt2 Tl2 O4 -166.0(9) . 1_565
N8 Pt2 Tl2 O4 -75.6(7) . 1_565
N7 Pt2 Tl2 O4 17.3(7) . 1_565
Tl1 Pt2 Tl2 O4 153.9(6) . 1_565
N6 Pt2 Tl2 Pt1 67.6(6) . 1_565
N5 Pt2 Tl2 Pt1 156.4(8) . 1_565
N8 Pt2 Tl2 Pt1 -113.3(5) . 1_565
N7 Pt2 Tl2 Pt1 -20.4(5) . 1_565
Tl1 Pt2 Tl2 Pt1 116.2(2) . 1_565
O2 Tl1 O1 C6 -49.1(16) . .
Pt2 Tl1 O1 C6 -118.9(16) . .
Pt1 Tl1 O1 C6 34.2(15) . .
O1 Tl1 O2 C11 -53.9(16) . .
Pt2 Tl1 O2 C11 30.5(15) . .
Pt1 Tl1 O2 C11 -123.8(16) . .
O4 Tl2 O3 C16 -118(3) 1_565 .
Pt1 Tl2 O3 C16 172(3) 1_565 .
Pt2 Tl2 O3 C16 -33(2) . .
N4 Pt1 N1 C1 56(2) . .
N3 Pt1 N1 C1 -170(14) . .
N2 Pt1 N1 C1 -124(2) . .
Tl1 Pt1 N1 C1 147(2) . .
Tl2 Pt1 N1 C1 -30.6(19) 1_545 .
N1 Pt1 N2 C6 -56.1(16) . .
N4 Pt1 N2 C6 -41(28) . .
N3 Pt1 N2 C6 121.4(17) . .
Tl1 Pt1 N2 C6 29.1(15) . .
Tl2 Pt1 N2 C6 -140.0(15) 1_545 .
N6 Pt2 N5 C11 -51.2(19) . .
N8 Pt2 N5 C11 127.2(18) . .
N7 Pt2 N5 C11 -62(13) . .
Tl1 Pt2 N5 C11 37.4(18) . .
Tl2 Pt2 N5 C11 -137.1(18) . .
N5 Pt2 N6 C16 -111(2) . .
N8 Pt2 N6 C16 -175(43) . .
N7 Pt2 N6 C16 69(2) . .
Tl1 Pt2 N6 C16 161(2) . .
Tl2 Pt2 N6 C16 -25(2) . .
Tl2 O4 C1 N1 43(3) 1_545 .
Tl2 O4 C1 C2 -129.0(19) 1_545 .
Pt1 N1 C1 O4 -2(4) . .
Pt1 N1 C1 C2 169.7(16) . .
O4 C1 C2 C5 58(3) . .
N1 C1 C2 C5 -114(3) . .
O4 C1 C2 C3 -176(3) . .
N1 C1 C2 C3 12(3) . .
O4 C1 C2 C4 -56(3) . .
N1 C1 C2 C4 132(3) . .
Tl1 O1 C6 N2 -27(3) . .
Tl1 O1 C6 C7 154.5(14) . .
Pt1 N2 C6 O1 -8(3) . .
Pt1 N2 C6 C7 170.6(13) . .
O1 C6 C7 C9 -157(2) . .
N2 C6 C7 C9 25(3) . .
O1 C6 C7 C8 -27(3) . .
N2 C6 C7 C8 155(2) . .
O1 C6 C7 C10 85(3) . .
N2 C6 C7 C10 -93(2) . .
Tl1 O2 C11 N5 -16(3) . .
Tl1 O2 C11 C12 165.3(16) . .
Pt2 N5 C11 O2 -22(3) . .
Pt2 N5 C11 C12 157.2(17) . .
O2 C11 C12 C15 85(3) . .
N5 C11 C12 C15 -94(3) . .
O2 C11 C12 C13 -26(4) . .
N5 C11 C12 C13 155(3) . .
O2 C11 C12 C14 -151(3) . .
N5 C11 C12 C14 29(3) . .
Tl2 O3 C16 N6 31(4) . .
Tl2 O3 C16 C17 -148.4(19) . .
Pt2 N6 C16 O3 2(4) . .
Pt2 N6 C16 C17 -178.7(18) . .
O3 C16 C17 C18 -58(4) . .
N6 C16 C17 C18 123(3) . .
O3 C16 C17 C19 175(3) . .
N6 C16 C17 C19 -4(4) . .
O3 C16 C17 C20 64(3) . .
N6 C16 C17 C20 -115(3) . .
