#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:04:14 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178932 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/61/4116189.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_4116189
loop_
_publ_author_name
'Vincent J. Catalano'
'Byron L. Bennett'
'Renante L. Yson'
'Bruce C. Noll'
_publ_contact_author_address
;
Department of Chemistry
University of Nevada
Reno, NV  89557
;
_publ_contact_author_email       vjc@unr.edu
_publ_contact_author_name        'Professor Vincent J. Catalano'
_publ_contact_author_phone       '775 784 1329'
_publ_section_title
;
 Synthesis and Characterization of Pd(0) and Pt(0) Metallocryptands
 Encapsulating Tl+ Ion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10056
_journal_page_last               10062
_journal_paper_doi               10.1021/ja001672s
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C109.25 H63 Cl0.75 N7 O5 P6 Pt2 Tl'
_chemical_formula_weight         2360.62
_chemical_name_common            1
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 107.7430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.6379(5)
_cell_length_b                   14.81300(10)
_cell_length_c                   41.9035(6)
_cell_measurement_reflns_used    6332
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      1.51
_cell_volume                     19886.4(4)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      138(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1533
_diffrn_reflns_av_sigmaI/netI    0.1594
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            47076
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    4.597
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       block
_exptl_crystal_F_000             9178
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .16
_refine_diff_density_max         1.710
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.000001(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         12965
_refine_ls_number_restraints     376
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.718
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0640P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                7043
_reflns_number_total             12965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja001672s_2.cif
_cod_data_source_block           rs14
_cod_database_code               4116189
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.38586(2) 0.82236(4) 0.870472(16) 0.0311(2) Uani 1 1 d . A .
Pt2 Pt 0.26628(2) 1.05888(4) 0.889888(15) 0.0302(2) Uani 1 1 d . A .
Tl1 Tl 0.32712(2) 0.93884(5) 0.882991(16) 0.0399(2) Uani 1 1 d . . .
P1 P 0.36422(15) 0.6931(3) 0.88907(11) 0.0428(13) Uani 1 1 d . . .
P2 P 0.21741(14) 1.0327(3) 0.83887(11) 0.0364(12) Uani 1 1 d . A .
P3 P 0.44307(13) 0.8954(3) 0.90424(11) 0.0325(11) Uani 1 1 d . . .
P4 P 0.25366(16) 0.9861(3) 0.93368(12) 0.0440(13) Uani 1 1 d . . .
P5 P 0.37518(14) 0.8565(3) 0.81547(11) 0.0360(12) Uani 1 1 d . . .
P6 P 0.30256(14) 1.1913(3) 0.89866(10) 0.0332(11) Uani 1 1 d . . .
N1 N 0.2815(4) 0.7190(9) 0.8602(3) 0.036(4) Uani 1 1 d . . .
N2 N 0.2232(4) 0.8538(10) 0.8400(3) 0.036(4) Uani 1 1 d . A .
N3 N 0.4084(4) 0.9160(8) 0.9541(3) 0.033(3) Uani 1 1 d . . .
N4 N 0.3338(4) 0.9449(9) 0.9652(3) 0.037(4) Uani 1 1 d . . .
N5 N 0.3730(4) 1.0352(9) 0.8208(3) 0.030(3) Uani 1 1 d . . .
N6 N 0.3422(4) 1.1690(8) 0.8522(3) 0.026(3) Uani 1 1 d . . .
C1 C 0.3094(5) 0.6568(13) 0.8694(4) 0.045(5) Uani 1 1 d . A .
C2 C 0.2997(6) 0.5634(12) 0.8657(5) 0.065(6) Uani 1 1 d . . .
H2A H 0.3208 0.5206 0.8729 0.078 Uiso 1 1 calc R A .
C3 C 0.2587(7) 0.5363(13) 0.8513(5) 0.060(6) Uani 1 1 d . A .
H3A H 0.2516 0.4755 0.8491 0.072 Uiso 1 1 calc R . .
C4 C 0.2277(6) 0.6047(13) 0.8400(4) 0.044(5) Uani 1 1 d . . .
C5 C 0.2403(6) 0.6965(14) 0.8453(4) 0.048(5) Uani 1 1 d . A .
C6 C 0.2105(5) 0.7675(12) 0.8347(4) 0.042(5) Uani 1 1 d . . .
C7 C 0.1689(5) 0.7431(12) 0.8196(4) 0.042(5) Uani 1 1 d . A .
C8 C 0.1400(5) 0.8132(16) 0.8098(5) 0.065(6) Uani 1 1 d . . .
H8A H 0.1121 0.8008 0.7987 0.078 Uiso 1 1 calc R A .
C9 C 0.1529(5) 0.8973(12) 0.8163(4) 0.039(5) Uani 1 1 d . A .
H9A H 0.1336 0.9442 0.8109 0.047 Uiso 1 1 calc R . .
C10 C 0.1958(5) 0.9168(10) 0.8314(4) 0.027(4) Uani 1 1 d . . .
C11 C 0.1845(7) 0.5889(14) 0.8241(5) 0.066(6) Uani 1 1 d . A .
H11A H 0.1757 0.5293 0.8206 0.080 Uiso 1 1 calc R . .
C12 C 0.1566(6) 0.6511(12) 0.8140(4) 0.050(5) Uani 1 1 d . . .
H12A H 0.1289 0.6360 0.8033 0.060 Uiso 1 1 calc R A .
C13 C 0.4450(6) 0.9005(10) 0.9494(4) 0.036(4) Uani 1 1 d . A .
C14 C 0.4822(5) 0.8855(11) 0.9748(4) 0.044(5) Uani 1 1 d . . .
H14A H 0.5070 0.8762 0.9698 0.053 Uiso 1 1 calc R A .
C15 C 0.4814(6) 0.8847(12) 1.0077(4) 0.057(6) Uani 1 1 d . A .
H15A H 0.5057 0.8765 1.0253 0.068 Uiso 1 1 calc R . .
C16 C 0.4434(6) 0.8964(12) 1.0136(4) 0.044(5) Uani 1 1 d . . .
C17 C 0.4075(6) 0.9141(11) 0.9867(4) 0.040(5) Uani 1 1 d . A .
C18 C 0.3678(6) 0.9289(11) 0.9921(4) 0.040(4) Uani 1 1 d . A .
C19 C 0.3673(8) 0.9314(16) 1.0258(5) 0.081(8) Uani 1 1 d . . .
C20 C 0.3279(9) 0.948(2) 1.0297(6) 0.131(12) Uani 1 1 d . B .
H20A H 0.3248 0.9428 1.0510 0.157 Uiso 1 1 calc R . .
C21 C 0.2946(8) 0.970(2) 1.0040(6) 0.131(13) Uani 1 1 d . . .
H21A H 0.2697 0.9868 1.0074 0.158 Uiso 1 1 calc R B .
C22 C 0.2985(6) 0.9657(12) 0.9716(5) 0.057(6) Uani 1 1 d . B .
C23 C 0.4394(7) 0.8947(14) 1.0467(5) 0.069(6) Uani 1 1 d . A .
H23A H 0.4627 0.8814 1.0648 0.083 Uiso 1 1 calc R . .
C24 C 0.4034(7) 0.9115(15) 1.0522(5) 0.075(7) Uani 1 1 d . A .
H24A H 0.4020 0.9101 1.0740 0.089 Uiso 1 1 calc R . .
C25 C 0.3888(5) 0.9728(11) 0.8057(4) 0.039(4) Uani 1 1 d . A .
C26 C 0.4109(6) 0.9932(13) 0.7833(4) 0.051(5) Uani 1 1 d . . .
H26A H 0.4214 0.9467 0.7732 0.061 Uiso 1 1 calc R A .
C27 C 0.4174(5) 1.0810(11) 0.7761(4) 0.040(5) Uani 1 1 d . A .
H27A H 0.4330 1.0949 0.7618 0.048 Uiso 1 1 calc R . .
C28 C 0.3998(5) 1.1507(12) 0.7909(4) 0.036(4) Uani 1 1 d . . .
C29 C 0.3787(5) 1.1234(11) 0.8139(4) 0.033(4) Uani 1 1 d . A .
C30 C 0.3615(5) 1.1919(11) 0.8294(4) 0.032(4) Uani 1 1 d . A .
C31 C 0.3650(4) 1.2850(11) 0.8208(4) 0.030(4) Uani 1 1 d . . .
C32 C 0.3469(5) 1.3502(13) 0.8353(4) 0.046(5) Uani 1 1 d . B .
H32A H 0.3488 1.4110 0.8305 0.055 Uiso 1 1 calc R . .
C33 C 0.3258(5) 1.3224(11) 0.8574(4) 0.038(4) Uani 1 1 d . . .
H33A H 0.3119 1.3642 0.8667 0.046 Uiso 1 1 calc R B .
C34 C 0.3257(4) 1.2318(10) 0.8655(4) 0.025(4) Uani 1 1 d . B .
C35 C 0.4035(6) 1.2416(12) 0.7845(4) 0.045(5) Uani 1 1 d . A .
H35A H 0.4184 1.2578 0.7700 0.054 Uiso 1 1 calc R . .
C36 C 0.3872(5) 1.3050(12) 0.7976(4) 0.039(5) Uani 1 1 d . A .
H36A H 0.3900 1.3648 0.7919 0.047 Uiso 1 1 calc R . .
C37 C 0.3944(6) 0.5988(12) 0.8814(5) 0.049(5) Uani 1 1 d . A .
C38 C 0.4101(7) 0.5307(14) 0.9026(6) 0.075(7) Uani 1 1 d . . .
H38A H 0.4053 0.5288 0.9233 0.090 Uiso 1 1 calc R A .
C39 C 0.4339(8) 0.4612(16) 0.8936(7) 0.104(10) Uani 1 1 d . A .
H39A H 0.4444 0.4147 0.9087 0.125 Uiso 1 1 calc R . .
C40 C 0.4419(10) 0.460(2) 0.8646(9) 0.116(12) Uani 1 1 d . . .
H40A H 0.4570 0.4129 0.8594 0.139 Uiso 1 1 calc R A .
C41 C 0.4275(8) 0.5294(18) 0.8421(8) 0.101(9) Uani 1 1 d . A .
H41A H 0.4334 0.5323 0.8218 0.121 Uiso 1 1 calc R . .
C42 C 0.4037(7) 0.5951(13) 0.8518(6) 0.074(7) Uani 1 1 d . . .
H42A H 0.3930 0.6412 0.8365 0.089 Uiso 1 1 calc R A .
C43 C 0.3694(7) 0.6864(14) 0.9343(4) 0.076(3) Uani 0.680(12) 1 d PGU A .
C44 C 0.4089(6) 0.6889(14) 0.9577(6) 0.076(3) Uani 0.680(12) 1 d PGU . .
C45 C 0.4132(5) 0.6883(14) 0.9917(5) 0.076(3) Uani 0.680(12) 1 d PGU A .
C46 C 0.3780(7) 0.6851(14) 1.0024(4) 0.076(3) Uani 0.680(12) 1 d PGU . .
C47 C 0.3385(6) 0.6826(14) 0.9791(5) 0.076(3) Uani 0.680(12) 1 d PGU A .
C48 C 0.3342(5) 0.6832(14) 0.9450(5) 0.076(3) Uani 0.680(12) 1 d PGU . .
C43A C 0.3602(15) 0.661(3) 0.9298(8) 0.076(3) Uani 0.320(12) 1 d PGU A 3
C44A C 0.3738(14) 0.725(2) 0.9550(12) 0.076(3) Uani 0.320(12) 1 d PGU A 3
C45A C 0.3742(14) 0.705(3) 0.9875(10) 0.076(3) Uani 0.320(12) 1 d PGU A 3
C46A C 0.3608(15) 0.621(3) 0.9947(8) 0.076(3) Uani 0.320(12) 1 d PGU A 3
C47A C 0.3472(14) 0.557(2) 0.9694(12) 0.076(3) Uani 0.320(12) 1 d PGU A 3
C48A C 0.3469(14) 0.577(3) 0.9370(10) 0.076(3) Uani 0.320(12) 1 d PGU A 3
C49 C 0.17239(13) 1.1028(4) 0.83581(14) 0.054(5) Uani 1 1 d G . .
C50 C 0.16206(13) 1.1737(4) 0.81304(15) 0.072(7) Uani 1 1 d G A .
H50A H 0.1774 1.1833 0.7982 0.087 Uiso 1 1 calc R . .
C51 C 0.12885(14) 1.2303(4) 0.81240(17) 0.116(10) Uani 1 1 d G A .
H51A H 0.1219 1.2777 0.7972 0.139 Uiso 1 1 calc R . .
C52 C 0.10597(14) 1.2160(5) 0.83453(18) 0.121(12) Uani 1 1 d G A .
H52A H 0.0838 1.2538 0.8341 0.145 Uiso 1 1 calc R . .
C53 C 0.11631(14) 1.1451(5) 0.85730(17) 0.115(11) Uani 1 1 d G A .
H53A H 0.1010 1.1355 0.8721 0.138 Uiso 1 1 calc R . .
C54 C 0.14951(13) 1.0885(5) 0.85794(16) 0.096(8) Uani 1 1 d G A .
H54A H 0.1564 1.0411 0.8732 0.115 Uiso 1 1 calc R . .
C55 C 0.22542(13) 1.0476(3) 0.79781(12) 0.037(4) Uani 1 1 d G A .
C56 C 0.26526(13) 1.0649(3) 0.79593(10) 0.050(5) Uani 1 1 d G A .
H56A H 0.2877 1.0690 0.8154 0.060 Uiso 1 1 calc R . .
C57 C 0.27159(14) 1.0759(4) 0.76490(10) 0.055(5) Uani 1 1 d G A .
H57A H 0.2982 1.0875 0.7636 0.066 Uiso 1 1 calc R . .
C58 C 0.23808(16) 1.0697(4) 0.73575(11) 0.054(5) Uani 1 1 d G A .
H58A H 0.2423 1.0771 0.7150 0.064 Uiso 1 1 calc R . .
C59 C 0.19824(15) 1.0525(4) 0.73762(12) 0.052(5) Uani 1 1 d G A .
H59A H 0.1758 1.0483 0.7181 0.063 Uiso 1 1 calc R . .
C60 C 0.19191(13) 1.0414(4) 0.76866(12) 0.060(6) Uani 1 1 d G A .
H60A H 0.1653 1.0298 0.7699 0.072 Uiso 1 1 calc R . .
C61 C 0.49260(15) 0.8359(5) 0.90704(13) 0.056(6) Uani 1 1 d G A .
C62 C 0.53051(14) 0.8814(5) 0.91539(13) 0.061(6) Uani 1 1 d G A .
H62A H 0.5312 0.9437 0.9183 0.073 Uiso 1 1 calc R . .
C63 C 0.56735(15) 0.8339(6) 0.91947(15) 0.078(7) Uani 1 1 d G A .
H63A H 0.5927 0.8644 0.9251 0.093 Uiso 1 1 calc R . .
C64 C 0.56628(18) 0.7408(6) 0.91519(16) 0.084(8) Uani 1 1 d G A .
H64A H 0.5909 0.7089 0.9179 0.101 Uiso 1 1 calc R . .
C65 C 0.52837(19) 0.6952(5) 0.90684(17) 0.101(9) Uani 1 1 d G A .
H65A H 0.5277 0.6329 0.9040 0.121 Uiso 1 1 calc R . .
C66 C 0.49153(18) 0.7428(4) 0.90276(15) 0.076(7) Uani 1 1 d G A .
H66A H 0.4662 0.7123 0.8972 0.091 Uiso 1 1 calc R . .
C67 C 0.45245(12) 1.0139(4) 0.89551(11) 0.041(5) Uani 1 1 d G A .
C68 C 0.43757(13) 1.0834(4) 0.91102(12) 0.046(5) Uani 1 1 d G A .
H68A H 0.4241 1.0702 0.9268 0.056 Uiso 1 1 calc R . .
C69 C 0.44288(13) 1.1727(4) 0.90297(15) 0.053(5) Uani 1 1 d G A .
H69A H 0.4329 1.2192 0.9134 0.064 Uiso 1 1 calc R . .
C70 C 0.46307(13) 1.1925(4) 0.87939(17) 0.053(5) Uani 1 1 d G A .
H70A H 0.4666 1.2522 0.8740 0.063 Uiso 1 1 calc R . .
C71 C 0.47795(13) 1.1230(4) 0.86388(15) 0.059(6) Uani 1 1 d G A .
H71A H 0.4915 1.1362 0.8481 0.071 Uiso 1 1 calc R . .
C72 C 0.47264(12) 1.0337(4) 0.87193(12) 0.050(5) Uani 1 1 d G A .
H72A H 0.4826 0.9872 0.8615 0.060 Uiso 1 1 calc R . .
C73 C 0.21610(18) 1.0516(6) 0.95029(14) 0.060(6) Uani 1 1 d G A .
C74 C 0.1869(2) 1.0132(7) 0.96357(17) 0.065(18) Uani 0.50 1 d PGU A .
C75 C 0.1635(2) 1.0678(8) 0.97807(18) 0.148(14) Uani 1 1 d G A .
C76 C 0.1694(2) 1.1608(8) 0.97929(17) 0.19(6) Uani 0.50 1 d PGU A .
C77 C 0.1986(2) 1.1991(7) 0.96601(16) 0.13(3) Uani 0.50 1 d PGU A .
C78 C 0.22196(18) 1.1445(6) 0.95152(14) 0.17(5) Uani 0.50 1 d PGU A .
C79 C 0.236(3) 0.868(4) 0.938(2) 0.095(6) Uani 0.199(13) 1 d PGU B .
C80 C 0.225(3) 0.840(5) 0.9661(16) 0.095(8) Uani 0.199(13) 1 d PGU . .
C81 C 0.205(3) 0.758(5) 0.9655(17) 0.097(8) Uani 0.199(13) 1 d PGU B .
C82 C 0.196(3) 0.704(4) 0.937(2) 0.101(7) Uani 0.199(13) 1 d PGU . .
C83 C 0.207(3) 0.732(5) 0.9093(16) 0.102(6) Uani 0.199(13) 1 d PGU B .
C84 C 0.227(3) 0.814(5) 0.9099(16) 0.098(6) Uani 0.199(13) 1 d PGU . .
C79A C 0.2263(7) 0.8700(10) 0.9243(5) 0.094(6) Uani 0.801(13) 1 d PGU B 3
C80A C 0.1839(7) 0.8640(11) 0.9073(5) 0.101(6) Uani 0.801(13) 1 d PGU B 3
C81A C 0.1652(5) 0.7799(15) 0.8991(5) 0.106(6) Uani 0.801(13) 1 d PGU B 3
C82A C 0.1890(7) 0.7018(10) 0.9078(5) 0.105(6) Uani 0.801(13) 1 d PGU B 3
C83A C 0.2314(7) 0.7078(11) 0.9248(5) 0.103(6) Uani 0.801(13) 1 d PGU B 3
C84A C 0.2501(5) 0.7919(15) 0.9330(4) 0.098(6) Uani 0.801(13) 1 d PGU B 3
C85 C 0.40976(17) 0.7842(3) 0.80025(13) 0.044(5) Uani 1 1 d G A .
C86 C 0.45242(17) 0.7935(4) 0.81574(14) 0.065(6) Uani 1 1 d G . .
H86A H 0.4623 0.8379 0.8319 0.079 Uiso 1 1 calc R A .
C87 C 0.48028(19) 0.7364(5) 0.80710(16) 0.073(7) Uani 1 1 d G A .
H87A H 0.5088 0.7426 0.8175 0.087 Uiso 1 1 calc R . .
C88 C 0.4655(2) 0.6700(4) 0.78296(16) 0.091(8) Uani 1 1 d G . .
H88A H 0.4841 0.6318 0.7772 0.109 Uiso 1 1 calc R A .
C89 C 0.4228(2) 0.6606(4) 0.76746(15) 0.078(7) Uani 1 1 d G A .
H89A H 0.4129 0.6162 0.7513 0.094 Uiso 1 1 calc R . .
C90 C 0.3950(2) 0.7177(3) 0.77611(13) 0.059(6) Uani 1 1 d G . .
H90A H 0.3664 0.7115 0.7657 0.071 Uiso 1 1 calc R A .
C91 C 0.32455(16) 0.8457(3) 0.78255(11) 0.034(4) Uani 1 1 d G A .
C92 C 0.32152(19) 0.8608(3) 0.74915(11) 0.042(5) Uani 1 1 d G . .
H92A H 0.3451 0.8772 0.7433 0.051 Uiso 1 1 calc R A .
C93 C 0.2833(2) 0.8512(4) 0.72448(12) 0.052(5) Uani 1 1 d G A .
H93A H 0.2813 0.8613 0.7021 0.062 Uiso 1 1 calc R . .
C94 C 0.24810(19) 0.8266(4) 0.73320(15) 0.053(5) Uani 1 1 d G . .
H94A H 0.2225 0.8202 0.7167 0.064 Uiso 1 1 calc R A .
C95 C 0.25113(17) 0.8115(4) 0.76660(16) 0.043(5) Uani 1 1 d G A .
H95A H 0.2276 0.7950 0.7724 0.052 Uiso 1 1 calc R . .
C96 C 0.28935(16) 0.8210(3) 0.79128(14) 0.035(4) Uani 1 1 d G . .
H96A H 0.2914 0.8109 0.8136 0.042 Uiso 1 1 calc R A .
C97 C 0.26868(18) 1.2842(3) 0.90202(15) 0.044(5) Uani 1 1 d G B .
C98 C 0.23261(18) 1.2922(4) 0.87499(16) 0.048(5) Uani 1 1 d G . .
H98A H 0.2285 1.2546 0.8565 0.057 Uiso 1 1 calc R B .
C99 C 0.2027(2) 1.3563(4) 0.87561(18) 0.070(6) Uani 1 1 d G B .
H99A H 0.1785 1.3616 0.8575 0.084 Uiso 1 1 calc R . .
C100 C 0.2088(2) 1.4125(4) 0.90327(19) 0.113(10) Uani 1 1 d G . .
H10A H 0.1888 1.4554 0.9037 0.136 Uiso 1 1 calc R B .
C101 C 0.2449(2) 1.4045(4) 0.93030(18) 0.151(14) Uani 1 1 d G B .
H10B H 0.2490 1.4421 0.9488 0.181 Uiso 1 1 calc R . .
C102 C 0.2748(2) 1.3404(4) 0.92968(16) 0.093(9) Uani 1 1 d G . .
H10C H 0.2990 1.3351 0.9478 0.111 Uiso 1 1 calc R B .
C103 C 0.34955(17) 1.2136(4) 0.93502(13) 0.046(5) Uani 1 1 d G B .
C104 C 0.36827(18) 1.2983(4) 0.93922(15) 0.077(7) Uani 1 1 d G . .
H10D H 0.3577 1.3436 0.9236 0.092 Uiso 1 1 calc R B .
C105 C 0.4028(2) 1.3152(5) 0.96682(16) 0.070(6) Uani 1 1 d G B .
H10E H 0.4153 1.3719 0.9696 0.083 Uiso 1 1 calc R . .
C106 C 0.4186(2) 1.2475(5) 0.99022(14) 0.062(6) Uani 1 1 d G . .
H10F H 0.4418 1.2589 1.0087 0.075 Uiso 1 1 calc R B .
C107 C 0.3999(2) 1.1629(5) 0.98602(12) 0.061(6) Uani 1 1 d G B .
H10G H 0.4105 1.1176 1.0017 0.073 Uiso 1 1 calc R . .
C108 C 0.36537(19) 1.1459(4) 0.95842(11) 0.064(6) Uani 1 1 d G . .
H10H H 0.3528 1.0893 0.9556 0.077 Uiso 1 1 calc R B .
C74A C 0.189(2) 0.990(6) 0.962(2) 0.18(4) Uiso 0.50 1 d P A 3
C76A C 0.1664(11) 1.157(2) 0.9765(9) 0.031(14) Uiso 0.50 1 d P A 3
C77A C 0.183(2) 1.190(3) 0.9609(11) 0.071(15) Uiso 0.50 1 d P A 3
C78A C 0.2119(12) 1.134(2) 0.9448(9) 0.027(10) Uiso 0.50 1 d P A 3
Cl2S Cl 0.5467(10) 1.491(2) 0.7884(8) 0.136(11) Uiso 0.25 1 d P . .
C1S C 0.5000 1.348(4) 0.7500 0.070(17) Uiso 0.50 2 d SP . .
Cl1S Cl 0.5470(3) 1.4362(8) 0.7469(3) 0.074(3) Uiso 0.50 1 d P . .
N7A N 0.5997(8) 1.0234(18) 0.8624(5) 0.062(8) Uiso 0.430(4) 1 d PD . .
O1A O 0.6325(9) 1.030(2) 0.8827(8) 0.122(6) Uiso 0.430(4) 1 d PD . .
O2A O 0.5862(11) 0.951(2) 0.8539(9) 0.122(6) Uiso 0.430(4) 1 d PD . .
O3A O 0.5830(11) 1.093(2) 0.8522(9) 0.122(6) Uiso 0.430(4) 1 d PD . .
N7B N 0.5630(11) 0.952(2) 0.7949(8) 0.062(8) Uiso 0.295(8) 1 d PD . .
O1B O 0.5999(11) 0.950(4) 0.7996(13) 0.122(6) Uiso 0.295(8) 1 d PD . .
O2B O 0.5397(14) 0.905(3) 0.7741(11) 0.122(6) Uiso 0.295(8) 1 d PD . .
O3B O 0.5522(15) 1.004(3) 0.8128(12) 0.122(6) Uiso 0.295(8) 1 d PD . .
N7C N 0.5516(9) 1.402(3) 0.8619(10) 0.062(8) Uiso 0.275(8) 1 d PD E .
O1C O 0.5527(18) 1.328(3) 0.8501(13) 0.122(6) Uiso 0.275(8) 1 d PD . .
O2C O 0.5407(18) 1.467(3) 0.8439(12) 0.122(6) Uiso 0.275(8) 1 d PD . .
O3C O 0.5618(19) 1.406(4) 0.8921(10) 0.122(6) Uiso 0.275(8) 1 d PD . .
C3S C 0.5319(10) 0.523(2) 0.9652(8) 0.035(8) Uiso 0.50 1 d P C 2
O1S O 0.5055(9) 0.5253(19) 0.9838(7) 0.080(9) Uiso 0.50 1 d P . 2
O1W O 0.4651(4) 1.1937(9) 0.7160(3) 0.079(4) Uiso 1 1 d . D 2
O2S O 0.5818(10) 1.463(2) 0.9098(8) 0.101(11) Uiso 0.50 1 d P E 2
C4S C 0.5601(15) 1.328(4) 0.8983(12) 0.101(16) Uiso 0.50 1 d P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
P1 Pt1 P5 124.50(16) .
P1 Pt1 P3 119.00(16) .
P5 Pt1 P3 111.40(16) .
P1 Pt1 Tl1 97.90(13) .
P5 Pt1 Tl1 98.67(11) .
P3 Pt1 Tl1 95.84(11) .
P4 Pt2 P6 119.97(17) .
P4 Pt2 P2 114.42(18) .
P6 Pt2 P2 119.43(16) .
P4 Pt2 Tl1 95.99(12) .
P6 Pt2 Tl1 101.04(11) .
P2 Pt2 Tl1 97.77(11) .
Pt1 Tl1 Pt2 175.27(3) .
C43A P1 C37 100.0(16) .
C43A P1 C43 15.1(16) .
C37 P1 C43 104.8(9) .
C43A P1 C1 89.6(16) .
C37 P1 C1 103.5(9) .
C43 P1 C1 102.1(9) .
C43A P1 Pt1 131.7(16) .
C37 P1 Pt1 109.5(7) .
C43 P1 Pt1 117.2(7) .
C1 P1 Pt1 118.1(6) .
C49 P2 C55 102.9(3) .
C49 P2 C10 104.1(6) .
C55 P2 C10 96.6(5) .
C49 P2 Pt2 108.4(3) .
C55 P2 Pt2 125.8(3) .
C10 P2 Pt2 116.5(5) .
C67 P3 C61 105.1(3) .
C67 P3 C13 101.9(5) .
C61 P3 C13 101.6(6) .
C67 P3 Pt1 119.5(2) .
C61 P3 Pt1 112.6(3) .
C13 P3 Pt1 114.1(6) .
C79 P4 C22 88(3) .
C79 P4 C73 100(3) .
C22 P4 C73 103.3(6) .
C79 P4 C79A 17(3) .
C22 P4 C79A 104.0(9) .
C73 P4 C79A 101.7(7) .
C79 P4 Pt2 132(2) .
C22 P4 Pt2 117.7(6) .
C73 P4 Pt2 111.4(3) .
C79A P4 Pt2 116.8(6) .
C85 P5 C91 103.2(3) .
C85 P5 C25 103.9(6) .
C91 P5 C25 98.5(6) .
C85 P5 Pt1 107.5(3) .
C91 P5 Pt1 124.2(3) .
C25 P5 Pt1 117.1(5) .
C97 P6 C103 101.4(3) .
C97 P6 C34 103.0(5) .
C103 P6 C34 96.2(5) .
C97 P6 Pt2 110.2(3) .
C103 P6 Pt2 124.3(3) .
C34 P6 Pt2 118.4(5) .
C1 N1 C5 120.3(15) .
C10 N2 C6 118.7(15) .
C13 N3 C17 116.6(14) .
C22 N4 C18 116.6(14) .
C25 N5 C29 117.7(14) .
C34 N6 C30 119.1(13) .
N1 C1 C2 122.9(17) .
N1 C1 P1 117.5(14) .
C2 C1 P1 119.6(15) .
C3 C2 C1 119.6(17) .
C2 C3 C4 118.0(18) .
C5 C4 C11 116.3(18) .
C5 C4 C3 118.3(17) .
C11 C4 C3 125.4(19) .
N1 C5 C4 120.9(17) .
N1 C5 C6 118.5(17) .
C4 C5 C6 120.6(18) .
N2 C6 C7 123.1(16) .
N2 C6 C5 119.4(16) .
C7 C6 C5 117.6(17) .
C6 C7 C8 116.9(16) .
C6 C7 C12 121.5(17) .
C8 C7 C12 121.5(17) .
C9 C8 C7 119.1(16) .
C8 C9 C10 120.6(16) .
N2 C10 C9 121.6(15) .
N2 C10 P2 114.6(12) .
C9 C10 P2 123.8(13) .
C12 C11 C4 125.0(19) .
C11 C12 C7 119.0(17) .
N3 C13 C14 124.9(15) .
N3 C13 P3 114.2(12) .
C14 C13 P3 120.9(14) .
C15 C14 C13 118.4(17) .
C14 C15 C16 118.4(17) .
C15 C16 C17 119.6(16) .
C15 C16 C23 122.3(18) .
C17 C16 C23 118.0(18) .
N3 C17 C16 122.0(16) .
N3 C17 C18 117.1(16) .
C16 C17 C18 120.9(15) .
N4 C18 C19 124.0(17) .
N4 C18 C17 118.7(14) .
C19 C18 C17 117.1(17) .
C24 C19 C20 124.5(19) .
C24 C19 C18 120.7(19) .
C20 C19 C18 115(2) .
C21 C20 C19 122(2) .
C20 C21 C22 118(2) .
N4 C22 C21 123.9(19) .
N4 C22 P4 114.0(13) .
C21 C22 P4 122.0(16) .
C24 C23 C16 121.7(19) .
C23 C24 C19 121.4(19) .
N5 C25 C26 123.1(16) .
N5 C25 P5 112.3(13) .
C26 C25 P5 124.4(14) .
C27 C26 C25 120.5(17) .
C26 C27 C28 118.6(16) .
C35 C28 C29 120.1(16) .
C35 C28 C27 123.1(16) .
C29 C28 C27 116.8(16) .
N5 C29 C28 123.3(15) .
N5 C29 C30 118.9(14) .
C28 C29 C30 117.8(15) .
N6 C30 C29 119.7(14) .
N6 C30 C31 120.6(14) .
C29 C30 C31 119.7(15) .
C32 C31 C36 123.3(16) .
C32 C31 C30 118.8(15) .
C36 C31 C30 117.9(16) .
C31 C32 C33 118.0(17) .
C34 C33 C32 119.5(16) .
N6 C34 C33 123.8(15) .
N6 C34 P6 114.7(11) .
C33 C34 P6 121.5(13) .
C36 C35 C28 123.2(17) .
C35 C36 C31 121.3(16) .
C38 C37 C42 115(2) .
C38 C37 P1 126.3(17) .
C42 C37 P1 119.0(14) .
C37 C38 C39 121(2) .
C40 C39 C38 123(3) .
C39 C40 C41 120(3) .
C40 C41 C42 116(3) .
C37 C42 C41 127(2) .
C43A C43 C44A 133(6) .
C43A C43 C44 131(7) .
C44A C43 C44 62(3) .
C43A C43 C48 66(6) .
C44A C43 C48 70(2) .
C44 C43 C48 120.0 .
C43A C43 P1 78(4) .
C44A C43 P1 142(3) .
C44 C43 P1 119.4(14) .
C48 C43 P1 120.6(14) .
C43A C43 C48A 27(4) .
C44A C43 C48A 114(3) .
C44 C43 C48A 108.1(18) .
C48 C43 C48A 62.2(17) .
P1 C43 C48A 101.6(15) .
C44A C44 C45 84(2) .
C44A C44 C43 45(2) .
C45 C44 C43 120.0 .
C44A C44 C43A 52.0(19) .
C45 C44 C43A 117.9(13) .
C43 C44 C43A 12.0(18) .
C44A C44 C45A 44.6(16) .
C45 C44 C45A 41.0(13) .
C43 C44 C45A 79.9(12) .
C43A C44 C45A 80.5(14) .
C45A C45 C44 94.3(19) .
C45A C45 C46 28(2) .
C44 C45 C46 120.0 .
C45A C45 C44A 50.7(16) .
C44 C45 C44A 45.2(16) .
C46 C45 C44A 78.8(15) .
C45A C46 C46A 100(4) .
C45A C46 C47 59(4) .
C46A C46 C47 58(2) .
C45A C46 C45 68(4) .
C46A C46 C45 111(3) .
C47 C46 C45 120.0 .
C45A C46 C44A 12(3) .
C46A C46 C44A 95(2) .
C47 C46 C44A 63.6(13) .
C45 C46 C44A 59.1(14) .
C45A C47 C46A 70(2) .
C45A C47 C46 29(2) .
C46A C47 C46 50(2) .
C45A C47 C48 95(2) .
C46A C47 C48 114(2) .
C46 C47 C48 120.0 .
C45A C47 C44A 47.3(15) .
C46A C47 C44A 99(2) .
C46 C47 C44A 75.1(15) .
C48 C47 C44A 48.3(15) .
C45A C47 C47A 97(2) .
C46A C47 C47A 45.3(14) .
C46 C47 C47A 90.0(15) .
C48 C47 C47A 76.6(16) .
C44A C47 C47A 92.9(15) .
C43A C48 C47 130(2) .
C43A C48 C43 20(2) .
C47 C48 C43 120.0 .
C43A C48 C44A 62(2) .
C47 C48 C44A 85(2) .
C43 C48 C44A 42(2) .
C43A C48 C48A 53.8(17) .
C47 C48 C48A 104.2(19) .
C43 C48 C48A 71.0(19) .
C44A C48 C48A 101(2) .
C43A C48 C45A 97(2) .
C47 C48 C45A 38.6(15) .
C43 C48 C45A 82.4(15) .
C44A C48 C45A 46.7(12) .
C48A C48 C45A 101.2(17) .
C43 C43A C48 94(6) .
C43 C43A C44A 32(5) .
C48 C43A C44A 64(2) .
C43 C43A C48A 144(5) .
C48 C43A C48A 79(2) .
C44A C43A C48A 120.0 .
C43 C43A C44 37(5) .
C48 C43A C44 105(3) .
C44A C43A C44 46.1(19) .
C48A C43A C44 111(2) .
C43 C43A P1 87(5) .
C48 C43A P1 132(3) .
C44A C43A P1 116(3) .
C48A C43A P1 124(3) .
C44 C43A P1 104(2) .
C43 C44A C44 74(3) .
C43 C44A C43A 15(2) .
C44 C44A C43A 82(3) .
C43 C44A C45A 132(2) .
C44 C44A C45A 95(3) .
C43A C44A C45A 120.00(5) .
C43 C44A C48 67(2) .
C44 C44A C48 127(3) .
C43A C44A C48 54(2) .
C45A C44A C48 85.4(18) .
C43 C44A C45 116(4) .
C44 C44A C45 50.9(18) .
C43A C44A C45 116(2) .
C45A C44A C45 46(2) .
C48 C44A C45 120(2) .
C43 C44A C47 108(3) .
C44 C44A C47 122(3) .
C43A C44A C47 93.6(14) .
C45A C44A C47 39.0(15) .
C48 C44A C47 47.2(12) .
C45 C44A C47 82.0(18) .
C43 C44A C46 128(3) .
C44 C44A C46 90(3) .
C43A C44A C46 116.9(14) .
C45A C44A C46 5.6(17) .
C48 C44A C46 86.5(19) .
C45 C44A C46 42.0(10) .
C47 C44A C46 41.3(9) .
C46 C45A C47 93(5) .
C46 C45A C45 84(4) .
C47 C45A C45 151(4) .
C46 C45A C44A 163(5) .
C47 C45A C44A 94(2) .
C45 C45A C44A 83(3) .
C46 C45A C46A 52(4) .
C47 C45A C46A 57(2) .
C45 C45A C46A 100(3) .
C44A C45A C46A 120.00(6) .
C46 C45A C48 133(5) .
C47 C45A C48 46.7(14) .
C45 C45A C48 120(3) .
C44A C45A C48 47.8(15) .
C46A C45A C48 82.4(13) .
C46 C45A C44 124(5) .
C47 C45A C44 121(3) .
C45 C45A C44 44.7(15) .
C44A C45A C44 40.0(19) .
C46A C45A C44 108.8(17) .
C48 C45A C44 76.9(16) .
C46 C46A C47 72(3) .
C46 C46A C47A 146(2) .
C47 C46A C47A 95(2) .
C46 C46A C45A 28(2) .
C47 C46A C45A 53(2) .
C47A C46A C45A 120.0 .
C48A C47A C46A 120.00(6) .
C48A C47A C47 92.2(14) .
C46A C47A C47 39.3(15) .
C47A C48A C43A 120.00(6) .
C47A C48A C48 86.2(15) .
C43A C48A C48 47.6(16) .
C47A C48A C43 112.1(14) .
C43A C48A C43 9.0(16) .
C48 C48A C43 46.7(12) .
C50 C49 C54 120.0 .
C50 C49 P2 120.8(2) .
C54 C49 P2 119.1(2) .
C51 C50 C49 120.0 .
C52 C51 C50 120.0 .
C51 C52 C53 120.0 .
C54 C53 C52 120.0 .
C53 C54 C49 120.0 .
C56 C55 C60 120.0 .
C56 C55 P2 119.68(19) .
C60 C55 P2 120.32(19) .
C57 C56 C55 120.0 .
C56 C57 C58 120.0 .
C59 C58 C57 120.0 .
C58 C59 C60 120.0 .
C59 C60 C55 120.0 .
C62 C61 C66 120.0 .
C62 C61 P3 121.5(2) .
C66 C61 P3 118.4(2) .
C61 C62 C63 120.0 .
C64 C63 C62 120.0 .
C65 C64 C63 120.0 .
C64 C65 C66 120.0 .
C65 C66 C61 120.0 .
C68 C67 C72 120.0 .
C68 C67 P3 120.36(19) .
C72 C67 P3 119.55(19) .
C69 C68 C67 120.0 .
C70 C69 C68 120.0 .
C71 C70 C69 120.0 .
C70 C71 C72 120.0 .
C71 C72 C67 120.0 .
C78A C73 C74A 128(4) .
C78A C73 C74 115.0(14) .
C74A C73 C74 14(4) .
C78A C73 C78 16.2(19) .
C74A C73 C78 134(4) .
C74 C73 C78 120.0 .
C78A C73 P4 119.2(14) .
C74A C73 P4 111(4) .
C74 C73 P4 124.9(3) .
C78 C73 P4 114.8(3) .
C75 C74 C73 120.0 .
C76A C75 C74 120.0(14) .
C76A C75 C76 5.3(17) .
C74 C75 C76 120.0 .
C76A C75 C74A 127(3) .
C74 C75 C74A 7(3) .
C76 C75 C74A 127(3) .
C77A C76 C75 117(2) .
C77A C76 C77 20(3) .
C75 C76 C77 120.0 .
C77A C77 C78 107(5) .
C77A C77 C76 46(5) .
C78 C77 C76 120.0 .
C77A C77 C76A 41(5) .
C78 C77 C76A 117.8(14) .
C76 C77 C76A 5.3(15) .
C77A C77 C78A 92(5) .
C78 C77 C78A 15.6(16) .
C76 C77 C78A 111.0(14) .
C76A C77 C78A 108(2) .
C77 C78 C73 120.0 .
C77 C78 C77A 18(2) .
C73 C78 C77A 108(2) .
C79A C79 C84A 89(8) .
C79A C79 C80 131(8) .
C84A C79 C80 95(3) .
C79A C79 C84 41(8) .
C84A C79 C84 48(4) .
C80 C79 C84 120.00(11) .
C79A C79 C80A 34(7) .
C84A C79 C80A 100(4) .
C80 C79 C80A 98(3) .
C84 C79 C80A 57(4) .
C79A C79 P4 87(6) .
C84A C79 P4 131(5) .
C80 C79 P4 123(4) .
C84 C79 P4 116(4) .
C80A C79 P4 103(4) .
C81 C80 C79 120.00(6) .
C81 C80 C79A 110(2) .
C79 C80 C79A 14(3) .
C81 C80 C84A 89(2) .
C79 C80 C84A 40(3) .
C79A C80 C84A 42.8(14) .
C80 C81 C82 120.0 .
C82A C82 C83 32(4) .
C82A C82 C81 146(4) .
C83 C82 C81 120.00(10) .
C82A C82 C83A 63(4) .
C83 C82 C83A 39(4) .
C81 C82 C83A 107(3) .
C82A C82 C81A 44(3) .
C83 C82 C81A 50(4) .
C81 C82 C81A 107(4) .
C83A C82 C81A 88(4) .
C82A C83 C83A 110(10) .
C82A C83 C82 58(6) .
C83A C83 C82 73(5) .
C82A C83 C84 156(9) .
C83A C83 C84 90(5) .
C82 C83 C84 120.00(9) .
C82A C83 C81A 66(7) .
C83A C83 C81A 155(6) .
C82 C83 C81A 85(4) .
C84 C83 C81A 90(4) .
C82A C83 C84A 152(7) .
C83A C83 C84A 53(4) .
C82 C83 C84A 94(2) .
C84 C83 C84A 39(3) .
C81A C83 C84A 118(4) .
C79A C84 C84A 82(5) .
C79A C84 C83 129(4) .
C84A C84 C83 88(4) .
C79A C84 C79 22(5) .
C84A C84 C79 60(4) .
C83 C84 C79 120.0 .
C79A C84 C80A 59(5) .
C84A C84 C80A 126(5) .
C83 C84 C80A 89(4) .
C79 C84 C80A 75(4) .
C79A C84 C83A 124(5) .
C84A C84 C83A 55(3) .
C83 C84 C83A 34(3) .
C79 C84 C83A 105(3) .
C80A C84 C83A 116(4) .
C79 C79A C84 118(10) .
C79 C79A C80A 133(8) .
C84 C79A C80A 81(6) .
C79 C79A C84A 67(8) .
C84 C79A C84A 51(5) .
C80A C79A C84A 120.0 .
C79 C79A C80 35(5) .
C84 C79A C80 112(4) .
C80A C79A C80 99(3) .
C84A C79A C80 74(3) .
C79 C79A P4 75(5) .
C84 C79A P4 138(4) .
C80A C79A P4 120.8(14) .
C84A C79A P4 119.1(14) .
C80 C79A P4 100(2) .
C79A C80A C81A 120.0 .
C79A C80A C84 39(3) .
C81A C80A C84 86(3) .
C79A C80A C79 13(2) .
C81A C80A C79 118(2) .
C84 C80A C79 47(3) .
C82A C81A C80A 120.0 .
C82A C81A C83 29(3) .
C80A C81A C83 92(3) .
C82A C81A C82 36(2) .
C80A C81A C82 103.2(19) .
C83 C81A C82 45(2) .
C83 C82A C82 90(6) .
C83 C82A C81A 85(8) .
C82 C82A C81A 100(4) .
C83 C82A C83A 40(7) .
C82 C82A C83A 68(4) .
C81A C82A C83A 120.0 .
C83 C83A C84A 94(4) .
C83 C83A C82A 30(5) .
C84A C83A C82A 120.0 .
C83 C83A C82 67(5) .
C84A C83A C82 108(3) .
C82A C83A C82 49(3) .
C83 C83A C84 56(4) .
C84A C83A C84 40(3) .
C82A C83A C84 85(3) .
C82 C83A C84 100(4) .
C84 C84A C79 71(5) .
C84 C84A C83A 85(4) .
C79 C84A C83A 132(4) .
C84 C84A C79A 47(4) .
C79 C84A C79A 25(4) .
C83A C84A C79A 120.0 .
C84 C84A C83 53(3) .
C79 C84A C83 105(5) .
C83A C84A C83 33(3) .
C79A C84A C83 88(3) .
C84 C84A C80 100(4) .
C79 C84A C80 45(2) .
C83A C84A C80 104(2) .
C79A C84A C80 63(3) .
C83 C84A C80 97(3) .
C86 C85 C90 120.0 .
C86 C85 P5 117.0(2) .
C90 C85 P5 122.8(2) .
C87 C86 C85 120.0 .
C86 C87 C88 120.0 .
C89 C88 C87 120.0 .
C90 C89 C88 120.0 .
C89 C90 C85 120.0 .
C92 C91 C96 120.0 .
C92 C91 P5 120.5(2) .
C96 C91 P5 119.5(2) .
C93 C92 C91 120.0 .
C92 C93 C94 120.0 .
C93 C94 C95 120.0 .
C96 C95 C94 120.0 .
C95 C96 C91 120.0 .
C98 C97 C102 120.0 .
C98 C97 P6 114.4(2) .
C102 C97 P6 125.4(2) .
C99 C98 C97 120.0 .
C98 C99 C100 120.0 .
C101 C100 C99 120.0 .
C100 C101 C102 120.0 .
C101 C102 C97 120.0 .
C104 C103 C108 120.0 .
C104 C103 P6 120.2(2) .
C108 C103 P6 119.8(2) .
C103 C104 C105 120.0 .
C104 C105 C106 120.0 .
C107 C106 C105 120.0 .
C108 C107 C106 120.0 .
C107 C108 C103 120.0 .
C73 C74A C75 99(5) .
C77A C76A C75 121(4) .
C77A C76A C77 18(3) .
C75 C76A C77 121(2) .
C77 C77A C76A 120(7) .
C77 C77A C76 114(6) .
C76A C77A C76 7(2) .
C77 C77A C78A 69(5) .
C76A C77A C78A 122(4) .
C76 C77A C78A 123(4) .
C77 C77A C78 55(4) .
C76A C77A C78 124(4) .
C76 C77A C78 123(4) .
C78A C77A C78 14.2(16) .
C73 C78A C77 125(2) .
C73 C78A C77A 119(3) .
C77 C78A C77A 19(2) .
Cl1S C1S Cl1S 102(2) 2_656
Cl2S Cl1S C1S 89.9(13) .
O1A N7A O2A 119(3) .
O1A N7A O3A 115(2) .
O2A N7A O3A 126(3) .
O2B N7B O1B 122(3) .
O2B N7B O3B 125(3) .
O1B N7B O3B 114(3) .
O2C N7C O1C 121(3) .
O2C N7C O3C 123(3) .
O1C N7C O3C 116(3) .
O2S O3C N7C 128(5) .
O2S O3C C4S 128(5) .
N7C O3C C4S 99(4) .
C3S O1S O1S 143(3) 5_667
O3C O2S C4S 26(3) .
O3C C4S O2S 26(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 P1 2.269(5) .
Pt1 P5 2.279(4) .
Pt1 P3 2.284(4) .
Pt1 Tl1 2.7907(9) .
Pt2 P4 2.277(4) .
Pt2 P6 2.281(4) .
Pt2 P2 2.298(4) .
Pt2 Tl1 2.7919(9) .
P1 C43A 1.81(3) .
P1 C37 1.813(19) .
P1 C43 1.853(15) .
P1 C1 1.856(18) .
P2 C49 1.809(6) .
P2 C55 1.834(7) .
P2 C10 1.853(16) .
P3 C67 1.840(7) .
P3 C61 1.857(6) .
P3 C13 1.873(16) .
P4 C79 1.87(5) .
P4 C22 1.85(2) .
P4 C73 1.886(7) .
P4 C79A 1.933(14) .
P5 C85 1.833(6) .
P5 C91 1.843(7) .
P5 C25 1.861(18) .
P6 C97 1.819(6) .
P6 C103 1.860(7) .
P6 C34 1.884(16) .
N1 C1 1.29(2) .
N1 C5 1.37(2) .
N2 C10 1.283(18) .
N2 C6 1.34(2) .
N3 C13 1.328(19) .
N3 C17 1.373(18) .
N4 C22 1.33(2) .
N4 C18 1.362(19) .
N5 C25 1.321(19) .
N5 C29 1.365(19) .
N6 C34 1.294(18) .
N6 C30 1.352(18) .
C1 C2 1.42(2) .
C2 C3 1.39(2) .
C3 C4 1.43(2) .
C4 C5 1.42(2) .
C4 C11 1.42(3) .
C5 C6 1.43(2) .
C6 C7 1.40(2) .
C7 C8 1.39(2) .
C7 C12 1.42(2) .
C8 C9 1.32(2) .
C9 C10 1.42(2) .
C11 C12 1.29(2) .
C13 C14 1.39(2) .
C14 C15 1.39(2) .
C15 C16 1.39(2) .
C16 C17 1.40(2) .
C16 C23 1.44(2) .
C17 C18 1.44(2) .
C18 C19 1.42(2) .
C19 C24 1.40(3) .
C19 C20 1.40(3) .
C20 C21 1.34(3) .
C21 C22 1.40(2) .
C23 C24 1.32(3) .
C25 C26 1.40(2) .
C26 C27 1.37(2) .
C27 C28 1.42(2) .
C28 C35 1.39(2) .
C28 C29 1.42(2) .
C29 C30 1.42(2) .
C30 C31 1.44(2) .
C31 C32 1.38(2) .
C31 C36 1.43(2) .
C32 C33 1.39(2) .
C33 C34 1.38(2) .
C35 C36 1.29(2) .
C37 C38 1.34(2) .
C37 C42 1.37(2) .
C38 C39 1.43(3) .
C39 C40 1.32(3) .
C40 C41 1.38(4) .
C41 C42 1.40(3) .
C43 C43A 0.48(5) .
C43 C44A 1.01(5) .
C43 C44 1.3900 .
C43 C48 1.3900 .
C43 C48A 1.81(5) .
C44 C44A 1.27(5) .
C44 C45 1.3900 .
C44 C43A 1.75(5) .
C44 C45A 1.97(5) .
C45 C45A 1.29(5) .
C45 C46 1.3900 .
C45 C44A 1.78(5) .
C46 C45A 0.67(5) .
C46 C46A 1.11(5) .
C46 C47 1.3900 .
C46 C44A 2.04(5) .
C47 C45A 1.19(5) .
C47 C46A 1.24(5) .
C47 C48 1.3900 .
C47 C44A 1.89(4) .
C47 C47A 1.95(4) .
C48 C43A 1.27(5) .
C48 C44A 1.41(4) .
C48 C48A 1.69(4) .
C48 C45A 1.90(4) .
C43A C44A 1.3900 .
C43A C48A 1.3900 .
C44A C45A 1.3900 .
C45A C46A 1.3900 .
C46A C47A 1.3900 .
C47A C48A 1.3900 .
C49 C50 1.3900 .
C49 C54 1.3900 .
C50 C51 1.3900 .
C51 C52 1.3900 .
C52 C53 1.3900 .
C53 C54 1.3900 .
C55 C56 1.3900 .
C55 C60 1.3900 .
C56 C57 1.3900 .
C57 C58 1.3900 .
C58 C59 1.3900 .
C59 C60 1.3900 .
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 C63 1.3900 .
C63 C64 1.3900 .
C64 C65 1.3900 .
C65 C66 1.3900 .
C67 C68 1.3900 .
C67 C72 1.3900 .
C68 C69 1.3900 .
C69 C70 1.3900 .
C70 C71 1.3900 .
C71 C72 1.3900 .
C73 C78A 1.25(3) .
C73 C74A 1.48(8) .
C73 C74 1.3900 .
C73 C78 1.3900 .
C74 C75 1.3900 .
C75 C76A 1.33(3) .
C75 C76 1.3900 .
C75 C74A 1.69(9) .
C76 C77A 1.10(5) .
C76 C77 1.3900 .
C77 C77A 0.51(7) .
C77 C78 1.3900 .
C77 C76A 1.43(3) .
C77 C78A 1.47(3) .
C78 C77A 1.62(5) .
C79 C79A 0.58(9) .
C79 C84A 1.28(8) .
C79 C80 1.3900 .
C79 C84 1.3900 .
C79 C80A 1.83(10) .
C80 C81 1.3900(11) .
C80 C79A 1.83(7) .
C80 C84A 1.97(7) .
C81 C82 1.3900 .
C82 C82A 1.18(8) .
C82 C83 1.3900 .
C82 C83A 1.44(8) .
C82 C81A 1.97(9) .
C83 C82A 0.74(8) .
C83 C83A 0.95(10) .
C83 C84 1.3900(11) .
C83 C81A 1.51(10) .
C83 C84A 1.74(8) .
C84 C79A 1.02(8) .
C84 C84A 1.09(9) .
C84 C80A 1.59(10) .
C84 C83A 1.69(8) .
C79A C80A 1.3900 .
C79A C84A 1.3900 .
C80A C81A 1.3900 .
C81A C82A 1.3900 .
C82A C83A 1.3900 .
C83A C84A 1.3900 .
C85 C86 1.3900 .
C85 C90 1.3900 .
C86 C87 1.3900 .
C87 C88 1.3900 .
C88 C89 1.3900 .
C89 C90 1.3900 .
C91 C92 1.3900 .
C91 C96 1.3900 .
C92 C93 1.3900 .
C93 C94 1.3900 .
C94 C95 1.3900 .
C95 C96 1.3900 .
C97 C98 1.3900 .
C97 C102 1.3900 .
C98 C99 1.3900 .
C99 C100 1.3900 .
C100 C101 1.3900 .
C101 C102 1.3900 .
C103 C104 1.3900 .
C103 C108 1.3900 .
C104 C105 1.3900 .
C105 C106 1.3900 .
C106 C107 1.3900 .
C107 C108 1.3900 .
C76A C77A 1.10(5) .
C77A C78A 1.57(5) .
Cl2S Cl1S 1.92(3) .
C1S Cl1S 2.09(4) .
C1S Cl1S 2.09(4) 2_656
N7A O1A 1.174(10) .
N7A O2A 1.176(10) .
N7A O3A 1.195(10) .
N7B O2B 1.198(10) .
N7B O1B 1.197(10) .
N7B O3B 1.208(10) .
N7C O2C 1.207(10) .
N7C O1C 1.205(10) .
N7C O3C 1.210(10) .
O3C O2S 1.19(5) .
O3C C4S 1.19(7) .
C3S O1S 1.35(4) .
O1S O1S 1.69(5) 5_667
O2S C4S 2.14(6) .
