#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/19/4331957.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_4331957
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            'C33 H71 Cl2 N8 O12.5 Pt2 Tl2'
_chemical_formula_weight         1649.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 100.336(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.340(4)
_cell_length_b                   18.197(7)
_cell_length_c                   12.859(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2610.4(17)
_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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15053
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    11.656
_exptl_absorpt_correction_T_max  0.2571
_exptl_absorpt_correction_T_min  0.0752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.661
_refine_diff_density_min         -2.499
_refine_diff_density_rms         0.205
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9848
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0371
_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)+(0.0571P)²+11.1705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                9212
_reflns_number_total             9848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051932csup1.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        2610.5(18)
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C33 H71 Cl2 N8 O12.50 Pt2 Tl2'
_cod_database_code               4331957
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Pt1 Pt 0.53128(3) 0.725670(19) 0.83879(3) 0.02576(10) Uani 1 1 d .
Pt2 Pt 0.02858(3) 0.73782(2) 0.87810(3) 0.02334(9) Uani 1 1 d .
Tl1 Tl 0.27657(3) 0.76767(2) 0.84031(3) 0.03086(10) Uani 1 1 d .
Tl2 Tl 0.78569(3) 0.69032(2) 0.89609(3) 0.03304(11) Uani 1 1 d .
Cl1 Cl 0.2943(3) 0.8344(3) 0.5639(4) 0.0769(14) Uani 1 1 d .
Cl2 Cl 0.7883(5) 0.5010(3) 0.9648(4) 0.0873(16) Uani 1 1 d .
N1 N 0.5449(7) 0.7377(6) 0.9960(6) 0.034(2) Uani 1 1 d .
H1 H 0.6136 0.7537 1.0269 0.041 Uiso 1 1 calc RD
N2 N 0.4859(8) 0.6147(5) 0.8318(7) 0.0315(19) Uani 1 1 d .
H2A H 0.5202 0.5914 0.8914 0.038 Uiso 1 1 calc R
H2B H 0.4059 0.6089 0.8231 0.038 Uiso 1 1 calc R
N3 N 0.5339(8) 0.7098(6) 0.6814(7) 0.037(2) Uani 1 1 d .
H3D H 0.4854 0.7429 0.6431 0.044 Uiso 1 1 calc R
H3E H 0.6087 0.7172 0.6694 0.044 Uiso 1 1 calc R
N4 N 0.5809(8) 0.8308(5) 0.8335(7) 0.0314(19) Uani 1 1 d .
H4 H 0.5363 0.8581 0.7878 0.038 Uiso 1 1 calc R
N5 N 0.0289(7) 0.6504(6) 0.7808(7) 0.0310(19) Uani 1 1 d .
H5 H -0.0408 0.6336 0.7538 0.037 Uiso 1 1 calc R
N6 N 0.0193(7) 0.8208(5) 0.9861(7) 0.031(2) Uani 1 1 d .
H6A H 0.0562 0.8612 0.9674 0.037 Uiso 1 1 calc R
H6B H -0.0580 0.8322 0.9859 0.037 Uiso 1 1 calc R
N7 N 0.1020(7) 0.6795(6) 1.0128(7) 0.0311(19) Uani 1 1 d .
H7D H 0.0791 0.6322 1.0062 0.037 Uiso 1 1 calc R
H7E H 0.1826 0.6813 1.0227 0.037 Uiso 1 1 calc R
N8 N -0.0431(8) 0.7975(6) 0.7516(7) 0.036(2) Uani 1 1 d .
H8 H -0.0094 0.8385 0.7413 0.043 Uiso 1 1 calc RD
O1 O 0.3645(7) 0.7028(5) 1.0307(6) 0.0380(18) Uani 1 1 d .
O2 O 0.2250(7) 0.6292(5) 0.7917(7) 0.0407(19) Uani 1 1 d .
O3 O -0.2084(6) 0.7265(5) 0.6991(6) 0.0361(17) Uani 1 1 d .
O4 O 0.7533(6) 0.8271(5) 0.9528(6) 0.0364(17) Uani 1 1 d .
O11 O 0.3807(14) 0.8607(10) 0.6480(13) 0.115(6) Uani 1 1 d .
O12 O 0.2116(17) 0.7871(12) 0.6064(13) 0.127(7) Uani 1 1 d .
O13 O 0.3600(15) 0.7935(16) 0.4990(18) 0.156(9) Uani 1 1 d .
O14 O 0.2339(11) 0.8916(8) 0.5074(10) 0.078(4) Uani 1 1 d .
O15 O 0.6841(10) 0.5384(8) 0.9846(11) 0.078(4) Uani 1 1 d .
O16 O 0.768(3) 0.4426(9) 1.003(2) 0.202(15) Uani 1 1 d .
O17 O 0.8980(16) 0.5416(14) 1.024(2) 0.179(12) Uani 1 1 d .
O18 O 0.789(2) 0.4964(18) 0.8597(14) 0.173(13) Uani 1 1 d .
O19 O 0.097(3) -0.0637(19) 0.762(3) 0.098(9) Uiso 0.50 1 d P
H19D H 0.1387 -0.0923 0.8059 0.147 Uiso 0.50 1 d PR
C1 C 0.4702(9) 0.7261(7) 1.0606(8) 0.034(2) Uani 1 1 d .
C2 C 0.5150(12) 0.7442(9) 1.1791(8) 0.049(3) Uani 1 1 d D
C3 C 0.644(2) 0.7676(18) 1.2062(15) 0.115(6) Uani 1 1 d .
H3A H 0.6522 0.8163 1.1794 0.173 Uiso 1 1 calc R
H3B H 0.6927 0.7341 1.1749 0.173 Uiso 1 1 calc RD
H3C H 0.6689 0.7675 1.2816 0.173 Uiso 1 1 calc R
C4 C 0.505(2) 0.6744(18) 1.2431(15) 0.115(6) Uani 1 1 d .
H4A H 0.5615 0.6387 1.2280 0.173 Uiso 1 1 calc R
H4B H 0.4251 0.6548 1.2244 0.173 Uiso 1 1 calc R
H4C H 0.5208 0.6860 1.3172 0.173 Uiso 1 1 calc R
C5 C 0.4393(19) 0.8073(13) 1.2064(16) 0.115(6) Uani 1 1 d D
H5A H 0.4796 0.8275 1.2723 0.173 Uiso 1 1 d R
H5B H 0.3612 0.7904 1.2142 0.173 Uiso 1 1 d R
H5C H 0.4316 0.8445 1.1526 0.173 Uiso 1 1 d R
C6 C 0.5329(9) 0.5853(7) 0.7384(9) 0.035(3) Uani 1 1 d .
H6 H 0.6206 0.5866 0.7559 0.042 Uiso 1 1 calc R
C7 C 0.4957(12) 0.5053(7) 0.7100(11) 0.046(3) Uani 1 1 d .
H7A H 0.5239 0.4738 0.7701 0.056 Uiso 1 1 calc R
H7B H 0.4090 0.5020 0.6940 0.056 Uiso 1 1 calc R
C8 C 0.5471(15) 0.4792(10) 0.6158(13) 0.065(5) Uani 1 1 d .
H8A H 0.5162 0.4306 0.5952 0.079 Uiso 1 1 calc R
H8B H 0.6336 0.4757 0.6351 0.079 Uiso 1 1 calc R
C9 C 0.5135(15) 0.5333(11) 0.5202(13) 0.069(5) Uani 1 1 d .
H9A H 0.5547 0.5180 0.4639 0.083 Uiso 1 1 calc R
H9B H 0.4280 0.5300 0.4937 0.083 Uiso 1 1 calc R
C10 C 0.5448(13) 0.6114(10) 0.5478(10) 0.056(4) Uani 1 1 d .
H10A H 0.5121 0.6427 0.4885 0.067 Uiso 1 1 calc R
H10B H 0.6313 0.6169 0.5610 0.067 Uiso 1 1 calc R
C11 C 0.4951(10) 0.6363(8) 0.6470(8) 0.039(3) Uani 1 1 d .
H11 H 0.4074 0.6360 0.6295 0.046 Uiso 1 1 calc R
C12 C 0.1181(9) 0.6160(6) 0.7531(8) 0.027(2) Uani 1 1 d .
C13 C 0.0880(10) 0.5538(6) 0.6709(9) 0.035(2) Uani 1 1 d .
C14 C -0.0434(11) 0.5377(9) 0.6390(12) 0.058(4) Uani 1 1 d .
H14A H -0.0856 0.5813 0.6118 0.088 Uiso 1 1 d R
H14B H -0.0738 0.5208 0.6998 0.088 Uiso 1 1 d R
H14C H -0.0546 0.5002 0.5856 0.088 Uiso 1 1 d R
C15 C 0.1490(13) 0.4849(7) 0.7245(11) 0.046(3) Uani 1 1 d .
H15A H 0.1205 0.4766 0.7894 0.069 Uiso 1 1 d R
H15B H 0.2342 0.4919 0.7392 0.069 Uiso 1 1 d R
H15C H 0.1299 0.4432 0.6788 0.069 Uiso 1 1 d R
C16 C 0.1422(12) 0.5765(7) 0.5744(9) 0.043(3) Uani 1 1 d .
H16A H 0.1177 0.5428 0.5171 0.064 Uiso 1 1 d R
H16B H 0.2279 0.5758 0.5939 0.064 Uiso 1 1 d R
H16C H 0.1160 0.6251 0.5525 0.064 Uiso 1 1 d R
C17 C 0.0768(10) 0.7977(7) 1.0939(10) 0.039(3) Uani 1 1 d .
H17 H 0.1631 0.8070 1.1016 0.047 Uiso 1 1 calc R
C18 C 0.0306(12) 0.8393(10) 1.1812(10) 0.054(4) Uani 1 1 d .
H18A H -0.0558 0.8341 1.1723 0.064 Uiso 1 1 calc R
H18B H 0.0493 0.8911 1.1774 0.064 Uiso 1 1 calc R
C19 C 0.0903(14) 0.8079(12) 1.2898(11) 0.066(5) Uani 1 1 d .
H19A H 0.1758 0.8174 1.3006 0.079 Uiso 1 1 calc R
H19B H 0.0583 0.8330 1.3452 0.079 Uiso 1 1 calc R
C20 C 0.0707(16) 0.7300(12) 1.2979(11) 0.074(5) Uani 1 1 d .
H20A H -0.0144 0.7210 1.2935 0.089 Uiso 1 1 calc R
H20B H 0.1114 0.7129 1.3665 0.089 Uiso 1 1 calc R
C21 C 0.1161(13) 0.6850(11) 1.2104(9) 0.057(4) Uani 1 1 d .
H21A H 0.2026 0.6891 1.2186 0.068 Uiso 1 1 calc R
H21B H 0.0961 0.6335 1.2162 0.068 Uiso 1 1 calc R
C22 C 0.0583(9) 0.7139(7) 1.1040(8) 0.033(2) Uani 1 1 d .
H22 H -0.0280 0.7047 1.0954 0.040 Uiso 1 1 calc R
C23 C -0.1398(9) 0.7775(6) 0.6824(8) 0.030(2) Uani 1 1 d D
C24 C -0.1679(12) 0.8162(9) 0.5737(10) 0.048(3) Uani 1 1 d .
C25 C -0.1255(18) 0.7645(13) 0.4950(13) 0.081(3) Uani 1 1 d .
H25A H -0.1190 0.7911 0.4318 0.122 Uiso 1 1 calc R
H25B H -0.1821 0.7252 0.4781 0.122 Uiso 1 1 calc R
H25C H -0.0486 0.7447 0.5255 0.122 Uiso 1 1 calc R
C26 C -0.3019(17) 0.8256(13) 0.5413(14) 0.081(3) Uani 1 1 d .
H26A H -0.3213 0.8770 0.5383 0.122 Uiso 1 1 calc R
H26B H -0.3418 0.8018 0.5919 0.122 Uiso 1 1 calc R
H26C H -0.3278 0.8040 0.4729 0.122 Uiso 1 1 calc R
C27 C -0.1014(17) 0.8867(12) 0.5727(14) 0.081(3) Uani 1 1 d D
H27A H -0.1406 0.9168 0.5154 0.122 Uiso 1 1 calc R
H27B H -0.0208 0.8767 0.5635 0.122 Uiso 1 1 calc R
H27C H -0.1000 0.9120 0.6384 0.122 Uiso 1 1 calc RD
C28 C 0.6744(10) 0.8634(7) 0.8921(9) 0.037(2) Uani 1 1 d .
C29 C 0.6834(11) 0.9472(7) 0.8880(10) 0.046(3) Uani 1 1 d D
C30 C 0.8176(14) 0.9666(10) 0.903(3) 0.137(14) Uani 1 1 d D
H30A H 0.8305 1.0007 0.8491 0.206 Uiso 1 1 calc R
H30B H 0.8633 0.9228 0.8976 0.206 Uiso 1 1 calc R
H30C H 0.8428 0.9885 0.9712 0.206 Uiso 1 1 calc R
C31 C 0.631(3) 0.9776(14) 0.980(2) 0.139(13) Uani 1 1 d D
H31A H 0.5453 0.9753 0.9630 0.209 Uiso 1 1 calc R
H31B H 0.6559 1.0277 0.9921 0.209 Uiso 1 1 calc R
H31C H 0.6592 0.9490 1.0419 0.209 Uiso 1 1 calc R
C32 C 0.615(3) 0.9763(14) 0.783(2) 0.143(13) Uani 1 1 d D
H32A H 0.5335 0.9869 0.7895 0.215 Uiso 1 1 calc R
H32B H 0.6152 0.9399 0.7287 0.215 Uiso 1 1 calc R
H32C H 0.6524 1.0204 0.7639 0.215 Uiso 1 1 calc R
C33 C 0.135(5) 0.046(4) 0.712(5) 0.118(17) Uiso 0.50 1 d P
H33A H 0.1959 0.0718 0.6832 0.177 Uiso 0.50 1 calc PR
H33B H 0.1267 0.0680 0.7782 0.177 Uiso 0.50 1 calc PR
H33C H 0.0600 0.0499 0.6635 0.177 Uiso 0.50 1 calc PR
C34 C 0.163(4) -0.019(3) 0.725(4) 0.090(12) Uiso 0.50 1 d P
H34A H 0.2402 -0.0198 0.7721 0.108 Uiso 0.50 1 calc PR
H34B H 0.1752 -0.0376 0.6577 0.108 Uiso 0.50 1 calc PR
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'
Cl Cl 0.1484 0.1585 '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'
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
N4 Pt1 N1 87.7(4) . .
N4 Pt1 N3 92.7(4) . .
N1 Pt1 N3 174.5(4) . .
N4 Pt1 N2 174.8(4) . .
N1 Pt1 N2 97.0(4) . .
N3 Pt1 N2 82.4(4) . .
N4 Pt1 Tl2 87.0(3) . .
N1 Pt1 Tl2 82.9(2) . .
N3 Pt1 Tl2 91.7(3) . .
N2 Pt1 Tl2 91.3(3) . .
N4 Pt1 Tl1 91.9(3) . .
N1 Pt1 Tl1 82.3(2) . .
N3 Pt1 Tl1 103.1(3) . .
N2 Pt1 Tl1 91.0(3) . .
Tl2 Pt1 Tl1 165.16(2) . .
N8 Pt2 N5 88.2(4) . .
N8 Pt2 N6 95.0(4) . .
N5 Pt2 N6 174.4(4) . .
N8 Pt2 N7 177.8(4) . .
N5 Pt2 N7 94.0(4) . .
N6 Pt2 N7 82.8(4) . .
N8 Pt2 Tl2 88.5(3) . 1_455
N5 Pt2 Tl2 85.6(2) . 1_455
N6 Pt2 Tl2 90.0(2) . 1_455
N7 Pt2 Tl2 91.5(2) . 1_455
N8 Pt2 Tl1 91.5(3) . .
N5 Pt2 Tl1 86.4(2) . .
N6 Pt2 Tl1 98.0(2) . .
N7 Pt2 Tl1 88.9(2) . .
Tl2 Pt2 Tl1 171.928(17) 1_455 .
O2 Tl1 O1 80.2(3) . .
O2 Tl1 Pt2 71.91(17) . .
O1 Tl1 Pt2 88.79(16) . .
O2 Tl1 Pt1 85.86(16) . .
O1 Tl1 Pt1 72.46(16) . .
Pt2 Tl1 Pt1 153.21(2) . .
O3 Tl2 O4 93.4(3) 1_655 .
O3 Tl2 Pt1 84.06(15) 1_655 .
O4 Tl2 Pt1 71.42(15) . .
O3 Tl2 Pt2 70.36(15) 1_655 1_655
O4 Tl2 Pt2 85.59(16) . 1_655
Pt1 Tl2 Pt2 144.52(3) . 1_655
O14 Cl1 O11 111.1(10) . .
O14 Cl1 O13 110.4(12) . .
O11 Cl1 O13 105.2(12) . .
O14 Cl1 O12 110.7(10) . .
O11 Cl1 O12 108.7(10) . .
O13 Cl1 O12 110.6(16) . .
O16 Cl2 O18 112.5(19) . .
O16 Cl2 O15 97.0(15) . .
O18 Cl2 O15 111.0(10) . .
O16 Cl2 O17 115.0(19) . .
O18 Cl2 O17 112.3(18) . .
O15 Cl2 O17 107.9(13) . .
C1 N1 Pt1 132.9(7) . .
C1 N1 H1 113.6 . .
Pt1 N1 H1 113.6 . .
C6 N2 Pt1 105.1(7) . .
C6 N2 H2A 110.7 . .
Pt1 N2 H2A 110.7 . .
C6 N2 H2B 110.7 . .
Pt1 N2 H2B 110.7 . .
H2A N2 H2B 108.8 . .
C11 N3 Pt1 111.9(7) . .
C11 N3 H3D 109.2 . .
Pt1 N3 H3D 109.2 . .
C11 N3 H3E 109.2 . .
Pt1 N3 H3E 109.2 . .
H3D N3 H3E 107.9 . .
C28 N4 Pt1 127.6(8) . .
C28 N4 H4 116.2 . .
Pt1 N4 H4 116.2 . .
C12 N5 Pt2 129.7(7) . .
C12 N5 H5 115.2 . .
Pt2 N5 H5 115.2 . .
C17 N6 Pt2 110.7(7) . .
C17 N6 H6A 109.5 . .
Pt2 N6 H6A 109.5 . .
C17 N6 H6B 109.5 . .
Pt2 N6 H6B 109.5 . .
H6A N6 H6B 108.1 . .
C22 N7 Pt2 107.6(6) . .
C22 N7 H7D 110.2 . .
Pt2 N7 H7D 110.2 . .
C22 N7 H7E 110.2 . .
Pt2 N7 H7E 110.2 . .
H7D N7 H7E 108.5 . .
C23 N8 Pt2 124.1(8) . .
C23 N8 H8 118.0 . .
Pt2 N8 H8 118.0 . .
C1 O1 Tl1 107.5(7) . .
C12 O2 Tl1 115.9(7) . .
C23 O3 Tl2 118.3(7) . 1_455
C28 O4 Tl2 116.2(7) . .
C34 O19 H19D 110.7 . .
O1 C1 N1 123.3(9) . .
O1 C1 C2 119.6(10) . .
N1 C1 C2 117.0(10) . .
C3 C2 C5 107.4(18) . .
C3 C2 C4 106.0(16) . .
C5 C2 C4 113.8(16) . .
C3 C2 C1 114.9(12) . .
C5 C2 C1 106.9(12) . .
C4 C2 C1 108.0(13) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 107.2 . .
C2 C5 H5B 110.7 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 110.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 C11 108.4(9) . .
N2 C6 C7 114.0(10) . .
C11 C6 C7 111.8(10) . .
N2 C6 H6 107.5 . .
C11 C6 H6 107.5 . .
C7 C6 H6 107.5 . .
C8 C7 C6 111.1(12) . .
C8 C7 H7A 109.4 . .
C6 C7 H7A 109.4 . .
C8 C7 H7B 109.4 . .
C6 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
C7 C8 C9 110.8(14) . .
C7 C8 H8A 109.5 . .
C9 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
C10 C9 C8 113.4(13) . .
C10 C9 H9A 108.9 . .
C8 C9 H9A 108.9 . .
C10 C9 H9B 108.9 . .
C8 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C9 C10 C11 111.5(13) . .
C9 C10 H10A 109.3 . .
C11 C10 H10A 109.3 . .
C9 C10 H10B 109.3 . .
C11 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
N3 C11 C6 107.7(9) . .
N3 C11 C10 112.6(10) . .
C6 C11 C10 111.7(11) . .
N3 C11 H11 108.2 . .
C6 C11 H11 108.2 . .
C10 C11 H11 108.2 . .
O2 C12 N5 123.4(10) . .
O2 C12 C13 119.5(9) . .
N5 C12 C13 117.1(9) . .
C14 C13 C15 108.0(12) . .
C14 C13 C16 110.7(11) . .
C15 C13 C16 111.7(10) . .
C14 C13 C12 114.6(9) . .
C15 C13 C12 105.3(10) . .
C16 C13 C12 106.5(9) . .
C13 C14 H14A 110.2 . .
C13 C14 H14B 108.9 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.3 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 108.9 . .
C13 C15 H15B 109.7 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.7 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 110.1 . .
C13 C16 H16B 108.6 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.7 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N6 C17 C18 113.3(11) . .
N6 C17 C22 108.3(9) . .
C18 C17 C22 111.0(11) . .
N6 C17 H17 108.0 . .
C18 C17 H17 108.0 . .
C22 C17 H17 108.0 . .
C17 C18 C19 109.2(13) . .
C17 C18 H18A 109.8 . .
C19 C18 H18A 109.8 . .
C17 C18 H18B 109.8 . .
C19 C18 H18B 109.8 . .
H18A C18 H18B 108.3 . .
C20 C19 C18 112.3(14) . .
C20 C19 H19A 109.1 . .
C18 C19 H19A 109.1 . .
C20 C19 H19B 109.1 . .
C18 C19 H19B 109.1 . .
H19A C19 H19B 107.9 . .
C19 C20 C21 113.0(13) . .
C19 C20 H20A 109.0 . .
C21 C20 H20A 109.0 . .
C19 C20 H20B 109.0 . .
C21 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
C22 C21 C20 109.2(12) . .
C22 C21 H21A 109.8 . .
C20 C21 H21A 109.8 . .
C22 C21 H21B 109.8 . .
C20 C21 H21B 109.8 . .
H21A C21 H21B 108.3 . .
N7 C22 C21 114.6(10) . .
N7 C22 C17 106.2(9) . .
C21 C22 C17 112.2(11) . .
N7 C22 H22 107.8 . .
C21 C22 H22 107.8 . .
C17 C22 H22 107.8 . .
O3 C23 N8 123.3(9) . .
O3 C23 C24 117.2(10) . .
N8 C23 C24 119.4(10) . .
C27 C24 C26 112.6(15) . .
C27 C24 C25 107.8(14) . .
C26 C24 C25 108.0(14) . .
C27 C24 C23 112.2(12) . .
C26 C24 C23 109.6(11) . .
C25 C24 C23 106.4(12) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O4 C28 N4 121.6(11) . .
O4 C28 C29 119.9(11) . .
N4 C28 C29 118.5(11) . .
C31 C29 C28 107.3(14) . .
C31 C29 C32 111(2) . .
C28 C29 C32 110.4(13) . .
C31 C29 C30 109.6(19) . .
C28 C29 C30 107.2(11) . .
C32 C29 C30 111(2) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C34 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C33 C34 O19 122(5) . .
C33 C34 H34A 106.9 . .
O19 C34 H34A 106.9 . .
C33 C34 H34B 106.9 . .
O19 C34 H34B 106.9 . .
H34A C34 H34B 106.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N4 1.999(10) .
Pt1 N1 2.012(8) .
Pt1 N3 2.050(8) .
Pt1 N2 2.082(10) .
Pt1 Tl2 2.9185(12) .
Pt1 Tl1 2.9914(12) .
Pt2 N8 2.003(9) .
Pt2 N5 2.025(9) .
Pt2 N6 2.067(9) .
Pt2 N7 2.074(9) .
Pt2 Tl2 2.9354(11) 1_455
Pt2 Tl1 2.9884(12) .
Tl1 O2 2.637(8) .
Tl1 O1 2.739(8) .
Tl2 O3 2.630(7) 1_655
Tl2 O4 2.637(9) .
Tl2 Pt2 2.9354(11) 1_655
Cl1 O14 1.378(13) .
Cl1 O11 1.407(14) .
Cl1 O13 1.42(2) .
Cl1 O12 1.450(17) .
Cl2 O16 1.210(18) .
Cl2 O18 1.354(18) .
Cl2 O15 1.426(12) .
Cl2 O17 1.53(2) .
N1 C1 1.305(14) .
N1 H1 0.8600 .
N2 C6 1.497(13) .
N2 H2A 0.9000 .
N2 H2B 0.9000 .
N3 C11 1.452(17) .
N3 H3D 0.9000 .
N3 H3E 0.9000 .
N4 C28 1.326(15) .
N4 H4 0.8600 .
N5 C12 1.293(13) .
N5 H5 0.8600 .
N6 C17 1.482(16) .
N6 H6A 0.9000 .
N6 H6B 0.9000 .
N7 C22 1.491(13) .
N7 H7D 0.9000 .
N7 H7E 0.9000 .
N8 C23 1.332(14) .
N8 H8 0.8600 .
O1 C1 1.264(13) .
O2 C12 1.248(13) .
O3 C23 1.254(13) .
O3 Tl2 2.630(7) 1_455
O4 C28 1.263(14) .
O19 C34 1.25(5) .
O19 H19D 0.8500 .
C1 C2 1.553(14) .
C2 C3 1.50(3) .
C2 C5 1.512(18) .
C2 C4 1.53(3) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C11 1.498(18) .
C6 C7 1.540(17) .
C6 H6 0.9800 .
C7 C8 1.512(19) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.57(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.49(2) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.552(16) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11 0.9800 .
C12 C13 1.545(14) .
C13 C14 1.501(16) .
C13 C15 1.534(19) .
C13 C16 1.537(16) .
C14 H14A 0.9599 .
C14 H14B 0.9600 .
C14 H14C 0.9601 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.522(16) .
C17 C22 1.547(19) .
C17 H17 0.9800 .
C18 C19 1.55(2) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.44(3) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.55(2) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.502(16) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22 0.9800 .
C23 C24 1.545(15) .
C24 C27 1.49(3) .
C24 C26 1.51(2) .
C24 C25 1.52(2) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.530(18) .
C29 C31 1.516(15) .
C29 C32 1.530(16) .
C29 C30 1.541(15) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.23(7) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9700 .
C34 H34B 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
N8 Pt2 Tl1 O2 -108.0(4) . .
N5 Pt2 Tl1 O2 -19.8(4) . .
N6 Pt2 Tl1 O2 156.7(3) . .
N7 Pt2 Tl1 O2 74.2(3) . .
N8 Pt2 Tl1 O1 171.9(4) . .
N5 Pt2 Tl1 O1 -99.9(3) . .
N6 Pt2 Tl1 O1 76.6(3) . .
N7 Pt2 Tl1 O1 -5.9(3) . .
N8 Pt2 Tl1 Pt1 -143.3(3) . .
N5 Pt2 Tl1 Pt1 -55.2(3) . .
N6 Pt2 Tl1 Pt1 121.4(3) . .
N7 Pt2 Tl1 Pt1 38.8(3) . .
N4 Pt1 Tl1 O2 164.6(3) . .
N1 Pt1 Tl1 O2 -108.0(4) . .
N3 Pt1 Tl1 O2 71.3(4) . .
N2 Pt1 Tl1 O2 -11.1(3) . .
Tl2 Pt1 Tl1 O2 -109.7(2) . .
N4 Pt1 Tl1 O1 -114.4(3) . .
N1 Pt1 Tl1 O1 -27.0(4) . .
N3 Pt1 Tl1 O1 152.4(4) . .
N2 Pt1 Tl1 O1 70.0(3) . .
Tl2 Pt1 Tl1 O1 -28.7(2) . .
N4 Pt1 Tl1 Pt2 -161.9(2) . .
N1 Pt1 Tl1 Pt2 -74.5(3) . .
N3 Pt1 Tl1 Pt2 104.8(3) . .
N2 Pt1 Tl1 Pt2 22.4(2) . .
Tl2 Pt1 Tl1 Pt2 -76.24(8) . .
N4 Pt1 Tl2 O3 -70.3(3) . 1_655
N1 Pt1 Tl2 O3 -158.4(4) . 1_655
N3 Pt1 Tl2 O3 22.3(4) . 1_655
N2 Pt1 Tl2 O3 104.7(3) . 1_655
Tl1 Pt1 Tl2 O3 -156.66(19) . 1_655
N4 Pt1 Tl2 O4 25.2(3) . .
N1 Pt1 Tl2 O4 -62.8(4) . .
N3 Pt1 Tl2 O4 117.9(4) . .
N2 Pt1 Tl2 O4 -159.7(3) . .
Tl1 Pt1 Tl2 O4 -61.1(2) . .
N4 Pt1 Tl2 Pt2 -27.1(3) . 1_655
N1 Pt1 Tl2 Pt2 -115.1(3) . 1_655
N3 Pt1 Tl2 Pt2 65.6(3) . 1_655
N2 Pt1 Tl2 Pt2 148.0(2) . 1_655
Tl1 Pt1 Tl2 Pt2 -113.39(7) . 1_655
N4 Pt1 N1 C1 125.3(12) . .
N2 Pt1 N1 C1 -57.0(12) . .
Tl2 Pt1 N1 C1 -147.4(12) . .
Tl1 Pt1 N1 C1 33.1(11) . .
N1 Pt1 N2 C6 -151.1(6) . .
N3 Pt1 N2 C6 23.4(6) . .
Tl2 Pt1 N2 C6 -68.1(6) . .
Tl1 Pt1 N2 C6 126.5(6) . .
N4 Pt1 N3 C11 -177.1(7) . .
N2 Pt1 N3 C11 4.8(7) . .
Tl2 Pt1 N3 C11 95.8(7) . .
Tl1 Pt1 N3 C11 -84.5(7) . .
N1 Pt1 N4 C28 50.4(9) . .
N3 Pt1 N4 C28 -124.1(9) . .
Tl2 Pt1 N4 C28 -32.6(9) . .
Tl1 Pt1 N4 C28 132.6(9) . .
N8 Pt2 N5 C12 111.5(11) . .
N7 Pt2 N5 C12 -68.7(11) . .
Tl2 Pt2 N5 C12 -159.8(10) 1_455 .
Tl1 Pt2 N5 C12 19.9(10) . .
N8 Pt2 N6 C17 -175.1(7) . .
N7 Pt2 N6 C17 5.0(7) . .
Tl2 Pt2 N6 C17 96.4(7) 1_455 .
Tl1 Pt2 N6 C17 -82.9(7) . .
N5 Pt2 N7 C22 -151.2(7) . .
N6 Pt2 N7 C22 24.3(7) . .
Tl2 Pt2 N7 C22 -65.5(7) 1_455 .
Tl1 Pt2 N7 C22 122.6(7) . .
N5 Pt2 N8 C23 51.3(9) . .
N6 Pt2 N8 C23 -124.2(9) . .
Tl2 Pt2 N8 C23 -34.3(9) 1_455 .
Tl1 Pt2 N8 C23 137.6(9) . .
O2 Tl1 O1 C1 129.8(7) . .
Pt2 Tl1 O1 C1 -158.4(7) . .
Pt1 Tl1 O1 C1 41.0(7) . .
O1 Tl1 O2 C12 125.8(8) . .
Pt2 Tl1 O2 C12 33.9(7) . .
Pt1 Tl1 O2 C12 -161.3(8) . .
O3 Tl2 O4 C28 46.7(8) 1_655 .
Pt1 Tl2 O4 C28 -35.8(7) . .
Pt2 Tl2 O4 C28 116.7(7) 1_655 .
Tl1 O1 C1 N1 -37.8(14) . .
Tl1 O1 C1 C2 140.4(10) . .
Pt1 N1 C1 O1 -0.3(19) . .
Pt1 N1 C1 C2 -178.6(9) . .
O1 C1 C2 C3 177.0(17) . .
N1 C1 C2 C3 -5(2) . .
O1 C1 C2 C5 -63.9(17) . .
N1 C1 C2 C5 114.5(15) . .
O1 C1 C2 C4 58.9(18) . .
N1 C1 C2 C4 -122.7(16) . .
Pt1 N2 C6 C11 -47.8(9) . .
Pt1 N2 C6 C7 -173.0(8) . .
N2 C6 C7 C8 -179.5(11) . .
C11 C6 C7 C8 57.2(14) . .
C6 C7 C8 C9 -53.6(16) . .
C7 C8 C9 C10 52.5(18) . .
C8 C9 C10 C11 -51.2(18) . .
Pt1 N3 C11 C6 -32.2(10) . .
Pt1 N3 C11 C10 -155.8(9) . .
N2 C6 C11 N3 53.5(11) . .
C7 C6 C11 N3 180.0(9) . .
N2 C6 C11 C10 177.6(9) . .
C7 C6 C11 C10 -55.9(13) . .
C9 C10 C11 N3 174.6(12) . .
C9 C10 C11 C6 53.3(16) . .
Tl1 O2 C12 N5 -34.8(14) . .
Tl1 O2 C12 C13 147.4(8) . .
Pt2 N5 C12 O2 6.2(17) . .
Pt2 N5 C12 C13 -176.0(8) . .
O2 C12 C13 C14 173.7(12) . .
N5 C12 C13 C14 -4.1(16) . .
O2 C12 C13 C15 55.2(13) . .
N5 C12 C13 C15 -122.7(11) . .
O2 C12 C13 C16 -63.5(14) . .
N5 C12 C13 C16 118.6(11) . .
Pt2 N6 C17 C18 -155.9(9) . .
Pt2 N6 C17 C22 -32.3(10) . .
N6 C17 C18 C19 176.5(11) . .
C22 C17 C18 C19 54.4(15) . .
C17 C18 C19 C20 -56.5(16) . .
C18 C19 C20 C21 57.3(18) . .
C19 C20 C21 C22 -56(2) . .
Pt2 N7 C22 C21 -172.1(10) . .
Pt2 N7 C22 C17 -47.6(9) . .
C20 C21 C22 N7 175.2(13) . .
C20 C21 C22 C17 53.9(16) . .
N6 C17 C22 N7 52.8(11) . .
C18 C17 C22 N7 177.8(9) . .
N6 C17 C22 C21 178.8(9) . .
C18 C17 C22 C21 -56.2(13) . .
Tl2 O3 C23 N8 23.5(13) 1_455 .
Tl2 O3 C23 C24 -159.0(8) 1_455 .
Pt2 N8 C23 O3 13.4(15) . .
Pt2 N8 C23 C24 -164.0(9) . .
O3 C23 C24 C27 165.4(12) . .
N8 C23 C24 C27 -17.0(18) . .
O3 C23 C24 C26 39.5(17) . .
N8 C23 C24 C26 -142.9(14) . .
O3 C23 C24 C25 -77.0(15) . .
N8 C23 C24 C25 100.6(15) . .
Tl2 O4 C28 N4 28.3(12) . .
Tl2 O4 C28 C29 -153.7(8) . .
Pt1 N4 C28 O4 8.3(15) . .
Pt1 N4 C28 C29 -169.7(8) . .
O4 C28 C29 C31 -82.7(18) . .
N4 C28 C29 C31 95.4(18) . .
O4 C28 C29 C32 156.5(18) . .
N4 C28 C29 C32 -25(2) . .
O4 C28 C29 C30 35(2) . .
N4 C28 C29 C30 -147.0(17) . .
