#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315278.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_4315278
loop_
_publ_author_name
'Álvaro Díez'
'Juan Forniés'
'Carmen Larraz'
'Elena Lalinde'
'José A. López'
'Antonio Martín'
'M. Teresa Moreno'
'Violeta Sicilia'
_publ_section_title
;
 Structural and Luminescence Studies on π...π and Pt...Pt Interactions
 in Mixed Chloro-Isocyanide Cyclometalated Platinum(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3239
_journal_page_last               3251
_journal_paper_doi               10.1021/ic902094c
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C18 H17 Cl N2 O0.5 Pt'
_chemical_formula_weight         499.88
_chemical_name_common            ad254-1
_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      2.3
_audit_creation_date             2009-11-26T20:13:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.668(2)
_cell_angle_beta                 92.7050(10)
_cell_angle_gamma                90.712(2)
_cell_formula_units_Z            8
_cell_length_a                   13.7227(4)
_cell_length_b                   13.7343(3)
_cell_length_c                   18.1103(5)
_cell_measurement_reflns_used    3637
_cell_measurement_temperature    173.0(10)
_cell_volume                     3397.71(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0215794
_diffrn_orient_matrix_UB_12      -0.0496292
_diffrn_orient_matrix_UB_13      -0.0411843
_diffrn_orient_matrix_UB_21      -0.0663483
_diffrn_orient_matrix_UB_22      0.0292831
_diffrn_orient_matrix_UB_23      -0.0015005
_diffrn_orient_matrix_UB_31      0.0213501
_diffrn_orient_matrix_UB_32      0.0449174
_diffrn_orient_matrix_UB_33      -0.0371223
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.048
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52887
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    8.418
_exptl_absorpt_correction_T_max  0.1464
_exptl_absorpt_correction_T_min  0.0998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.523
_refine_diff_density_min         -4.266
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         15431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0503
_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)+(0.0739P)²+9.9757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                12789
_reflns_number_total             15431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902094c_si_001_1.cif
_cod_data_source_block           '[1]2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C18 H17 Cl N2 O0.50 Pt'
_cod_database_code               4315278
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
C1 C 0.0793(6) -0.0753(6) 0.6087(4) 0.0298(16) Uani 1 1 d . . .
H1 H 0.1363 -0.06 0.6374 0.036 Uiso 1 1 calc R . .
C2 C -0.0099(7) -0.0623(6) 0.6408(5) 0.0357(19) Uani 1 1 d . . .
H2 H -0.0122 -0.0414 0.6908 0.043 Uiso 1 1 calc R . .
C3 C -0.0943(6) -0.0805(6) 0.5987(4) 0.0313(17) Uani 1 1 d . . .
H3 H -0.1542 -0.0686 0.6193 0.038 Uiso 1 1 calc R . .
C4 C -0.0908(6) -0.1172(5) 0.5242(4) 0.0305(17) Uani 1 1 d . . .
C5 C -0.1746(6) -0.1410(6) 0.4759(5) 0.0312(17) Uani 1 1 d . . .
H5 H -0.2368 -0.1352 0.4939 0.037 Uiso 1 1 calc R . .
C6 C -0.1631(5) -0.1723(6) 0.4036(4) 0.0299(17) Uani 1 1 d . . .
H6 H -0.2185 -0.1876 0.373 0.036 Uiso 1 1 calc R . .
C7 C -0.0696(5) -0.1827(5) 0.3731(4) 0.0252(15) Uani 1 1 d . . .
C8 C -0.0550(6) -0.2118(6) 0.2972(4) 0.0293(16) Uani 1 1 d . . .
H8 H -0.1082 -0.2262 0.2643 0.035 Uiso 1 1 calc R . .
C9 C 0.0385(6) -0.2184(6) 0.2730(4) 0.0289(16) Uani 1 1 d . . .
H9 H 0.0477 -0.2362 0.2232 0.035 Uiso 1 1 calc R . .
C10 C 0.1210(6) -0.1988(6) 0.3222(4) 0.0295(16) Uani 1 1 d . . .
H10 H 0.1832 -0.2052 0.3043 0.035 Uiso 1 1 calc R . .
C11 C 0.1104(5) -0.1702(5) 0.3964(4) 0.0221(14) Uani 1 1 d . . .
C12 C 0.0135(5) -0.1625(5) 0.4204(4) 0.0220(14) Uani 1 1 d . . .
C13 C 0.0010(5) -0.1307(5) 0.4962(4) 0.0230(14) Uani 1 1 d . . .
C14 C 0.3168(6) -0.1551(6) 0.4166(4) 0.0290(16) Uani 1 1 d . . .
C15 C 0.4583(6) -0.1804(8) 0.3279(5) 0.042(2) Uani 1 1 d . . .
C16 C 0.4832(9) -0.0800(10) 0.3044(8) 0.079(4) Uani 1 1 d . . .
H16A H 0.4268 -0.0535 0.2805 0.119 Uiso 1 1 calc R . .
H16B H 0.535 -0.0852 0.2705 0.119 Uiso 1 1 calc R . .
H16C H 0.5038 -0.0377 0.3472 0.119 Uiso 1 1 calc R . .
C17 C 0.4210(9) -0.2472(13) 0.2629(7) 0.089(5) Uani 1 1 d . . .
H17A H 0.3978 -0.3072 0.28 0.134 Uiso 1 1 calc R . .
H17B H 0.4728 -0.2606 0.2299 0.134 Uiso 1 1 calc R . .
H17C H 0.3685 -0.2165 0.2371 0.134 Uiso 1 1 calc R . .
C18 C 0.5462(9) -0.2206(11) 0.3686(7) 0.080(4) Uani 1 1 d . . .
H18A H 0.5724 -0.1718 0.4054 0.119 Uiso 1 1 calc R . .
H18B H 0.5951 -0.2381 0.3339 0.119 Uiso 1 1 calc R . .
H18C H 0.5268 -0.2774 0.3923 0.119 Uiso 1 1 calc R . .
C19 C -0.4153(5) -0.1006(6) -0.0918(4) 0.0305(17) Uani 1 1 d . . .
H19 H -0.4266 -0.1582 -0.1219 0.037 Uiso 1 1 calc R . .
C20 C -0.4302(6) -0.0119(7) -0.1217(4) 0.036(2) Uani 1 1 d . . .
H20 H -0.4523 -0.0108 -0.171 0.043 Uiso 1 1 calc R . .
C21 C -0.4125(6) 0.0743(6) -0.0791(4) 0.0317(18) Uani 1 1 d . . .
H21 H -0.4226 0.1335 -0.0995 0.038 Uiso 1 1 calc R . .
C22 C -0.3792(5) 0.0732(6) -0.0043(4) 0.0277(16) Uani 1 1 d . . .
C23 C -0.3599(6) 0.1570(6) 0.0468(4) 0.0306(17) Uani 1 1 d . . .
H23 H -0.3683 0.2191 0.0307 0.037 Uiso 1 1 calc R . .
C24 C -0.3296(5) 0.1476(6) 0.1185(5) 0.0300(17) Uani 1 1 d . . .
H24 H -0.3181 0.2034 0.1505 0.036 Uiso 1 1 calc R . .
C25 C -0.3152(5) 0.0535(6) 0.1457(4) 0.0263(15) Uani 1 1 d . . .
C26 C -0.2847(5) 0.0394(6) 0.2197(4) 0.0271(16) Uani 1 1 d . . .
H26 H -0.2737 0.0931 0.254 0.033 Uiso 1 1 calc R . .
C27 C -0.2714(6) -0.0532(6) 0.2409(4) 0.0310(17) Uani 1 1 d . . .
H27 H -0.2495 -0.0613 0.2894 0.037 Uiso 1 1 calc R . .
C28 C -0.2900(5) -0.1373(6) 0.1907(4) 0.0273(16) Uani 1 1 d . . .
H28 H -0.2793 -0.1993 0.2064 0.033 Uiso 1 1 calc R . .
C29 C -0.3243(5) -0.1267(5) 0.1183(4) 0.0225(14) Uani 1 1 d . . .
C30 C -0.3338(5) -0.0302(5) 0.0972(4) 0.0218(14) Uani 1 1 d . . .
C31 C -0.3667(5) -0.0183(6) 0.0222(4) 0.0260(16) Uani 1 1 d . . .
C32 C -0.3405(6) -0.3347(6) 0.0947(5) 0.0330(18) Uani 1 1 d . . .
C33 C -0.2976(8) -0.4806(7) 0.1737(6) 0.054(3) Uani 1 1 d . . .
C34 C -0.2494(15) -0.5529(10) 0.1180(9) 0.120(7) Uani 1 1 d . . .
H34A H -0.2918 -0.5652 0.0745 0.18 Uiso 1 1 calc R . .
H34B H -0.2375 -0.613 0.1402 0.18 Uiso 1 1 calc R . .
H34C H -0.1886 -0.5256 0.1046 0.18 Uiso 1 1 calc R . .
C35 C -0.3855(11) -0.5241(12) 0.2020(9) 0.112(7) Uani 1 1 d . . .
H35A H -0.4124 -0.4788 0.2385 0.168 Uiso 1 1 calc R . .
H35B H -0.3686 -0.5832 0.2243 0.168 Uiso 1 1 calc R . .
H35C H -0.433 -0.5388 0.1619 0.168 Uiso 1 1 calc R . .
C36 C -0.2259(10) -0.4419(9) 0.2350(7) 0.076(4) Uani 1 1 d . . .
H36A H -0.1671 -0.4208 0.214 0.114 Uiso 1 1 calc R . .
H36B H -0.2112 -0.4925 0.2671 0.114 Uiso 1 1 calc R . .
H36C H -0.2538 -0.3876 0.2629 0.114 Uiso 1 1 calc R . .
C37 C 0.0845(5) 0.0589(6) -0.1026(4) 0.0257(15) Uani 1 1 d . . .
H37 H 0.0733 0.1059 -0.1361 0.031 Uiso 1 1 calc R . .
C38 C 0.0683(5) -0.0396(6) -0.1255(4) 0.0295(17) Uani 1 1 d . . .
H38 H 0.0465 -0.0577 -0.1742 0.035 Uiso 1 1 calc R . .
C39 C 0.0840(5) -0.1096(6) -0.0774(4) 0.0291(16) Uani 1 1 d . . .
H39 H 0.0719 -0.1751 -0.0929 0.035 Uiso 1 1 calc R . .
C40 C 0.1187(5) -0.0827(6) -0.0039(4) 0.0246(15) Uani 1 1 d . . .
C41 C 0.1378(6) -0.1489(6) 0.0512(5) 0.0330(17) Uani 1 1 d . . .
H41 H 0.1286 -0.2156 0.0391 0.04 Uiso 1 1 calc R . .
C42 C 0.1696(5) -0.1162(6) 0.1215(4) 0.0281(16) Uani 1 1 d . . .
H42 H 0.1823 -0.161 0.1564 0.034 Uiso 1 1 calc R . .
C43 C 0.1837(5) -0.0131(6) 0.1426(4) 0.0249(15) Uani 1 1 d . . .
C44 C 0.2139(5) 0.0255(6) 0.2153(4) 0.0285(16) Uani 1 1 d . . .
H44 H 0.2263 -0.0162 0.2525 0.034 Uiso 1 1 calc R . .
C45 C 0.2247(6) 0.1240(6) 0.2303(4) 0.0300(16) Uani 1 1 d . . .
H45 H 0.2429 0.1489 0.2783 0.036 Uiso 1 1 calc R . .
C46 C 0.2090(5) 0.1886(6) 0.1753(4) 0.0280(16) Uani 1 1 d . . .
H46 H 0.221 0.2551 0.1867 0.034 Uiso 1 1 calc R . .
C47 C 0.1766(5) 0.1561(5) 0.1053(4) 0.0204(14) Uani 1 1 d . . .
C48 C 0.1673(5) 0.0540(5) 0.0890(4) 0.0232(14) Uani 1 1 d . . .
C49 C 0.1328(5) 0.0174(5) 0.0155(4) 0.0224(14) Uani 1 1 d . . .
C50 C 0.1569(6) 0.3531(6) 0.0703(5) 0.0341(19) Uani 1 1 d . . .
C51 C 0.1754(9) 0.5136(6) 0.1538(5) 0.054(3) Uani 1 1 d . . .
C52 C 0.1877(12) 0.5973(9) 0.1055(7) 0.084(4) Uani 1 1 d . . .
H52A H 0.2508 0.5943 0.0848 0.126 Uiso 1 1 calc R . .
H52B H 0.182 0.6582 0.1349 0.126 Uiso 1 1 calc R . .
H52C H 0.138 0.5926 0.0661 0.126 Uiso 1 1 calc R . .
C53 C 0.2634(10) 0.5004(9) 0.2061(7) 0.081(4) Uani 1 1 d . . .
H53A H 0.254 0.4429 0.2318 0.121 Uiso 1 1 calc R . .
H53B H 0.2709 0.5564 0.2413 0.121 Uiso 1 1 calc R . .
H53C H 0.321 0.4936 0.178 0.121 Uiso 1 1 calc R . .
C54 C 0.0812(10) 0.5251(9) 0.1943(7) 0.073(4) Uani 1 1 d . . .
H54A H 0.0277 0.5316 0.159 0.11 Uiso 1 1 calc R . .
H54B H 0.086 0.5823 0.2286 0.11 Uiso 1 1 calc R . .
H54C H 0.0703 0.4686 0.2209 0.11 Uiso 1 1 calc R . .
C55 C -0.0694(6) 0.4102(5) 0.5919(4) 0.0276(16) Uani 1 1 d . . .
H55 H -0.1178 0.4199 0.6259 0.033 Uiso 1 1 calc R . .
C56 C 0.0281(6) 0.4262(6) 0.6159(4) 0.0323(18) Uani 1 1 d . . .
H56 H 0.044 0.447 0.6652 0.039 Uiso 1 1 calc R . .
C57 C 0.0998(6) 0.4116(5) 0.5672(4) 0.0310(17) Uani 1 1 d . . .
H57 H 0.1647 0.4223 0.5832 0.037 Uiso 1 1 calc R . .
C58 C 0.0759(6) 0.3802(5) 0.4926(4) 0.0257(15) Uani 1 1 d . . .
C59 C 0.1457(6) 0.3633(6) 0.4355(5) 0.0315(17) Uani 1 1 d . . .
H59 H 0.2118 0.3745 0.4469 0.038 Uiso 1 1 calc R . .
C60 C 0.1149(6) 0.3313(5) 0.3658(5) 0.0312(17) Uani 1 1 d . . .
H60 H 0.1612 0.3203 0.3304 0.037 Uiso 1 1 calc R . .
C61 C 0.0137(6) 0.3134(5) 0.3438(4) 0.0255(15) Uani 1 1 d . . .
C62 C -0.0218(6) 0.2810(6) 0.2724(4) 0.0330(18) Uani 1 1 d . . .
H62 H 0.0218 0.2682 0.2352 0.04 Uiso 1 1 calc R . .
C63 C -0.1202(6) 0.2677(6) 0.2562(4) 0.0347(18) Uani 1 1 d . . .
H63 H -0.1424 0.2461 0.2083 0.042 Uiso 1 1 calc R . .
C64 C -0.1877(6) 0.2867(6) 0.3118(4) 0.0301(17) Uani 1 1 d . . .
H64 H -0.2539 0.2761 0.3001 0.036 Uiso 1 1 calc R . .
C65 C -0.1576(5) 0.3208(5) 0.3834(4) 0.0244(15) Uani 1 1 d . . .
C66 C -0.0555(5) 0.3316(5) 0.3981(4) 0.0211(14) Uani 1 1 d . . .
C67 C -0.0234(5) 0.3652(5) 0.4717(4) 0.0227(14) Uani 1 1 d . . .
C68 C -0.3557(6) 0.3285(6) 0.4215(5) 0.0319(17) Uani 1 1 d . . .
C69 C -0.5204(6) 0.2703(7) 0.3549(5) 0.0344(18) Uani 1 1 d . . .
C70 C -0.4959(7) 0.2036(8) 0.2879(5) 0.048(2) Uani 1 1 d . . .
H70A H -0.4642 0.2408 0.2531 0.072 Uiso 1 1 calc R . .
H70B H -0.5548 0.1742 0.2649 0.072 Uiso 1 1 calc R . .
H70C H -0.4532 0.1534 0.3032 0.072 Uiso 1 1 calc R . .
C71 C -0.5692(8) 0.2123(10) 0.4124(6) 0.065(3) Uani 1 1 d . . .
H71A H -0.5265 0.1617 0.4269 0.098 Uiso 1 1 calc R . .
H71B H -0.6293 0.1836 0.3912 0.098 Uiso 1 1 calc R . .
H71C H -0.5823 0.2554 0.4551 0.098 Uiso 1 1 calc R . .
C72 C -0.5822(8) 0.3545(9) 0.3308(8) 0.073(4) Uani 1 1 d . . .
H72A H -0.5919 0.3999 0.3729 0.11 Uiso 1 1 calc R . .
H72B H -0.6443 0.3296 0.3105 0.11 Uiso 1 1 calc R . .
H72C H -0.5495 0.387 0.2939 0.11 Uiso 1 1 calc R . .
Cl1 Cl 0.31929(15) -0.07245(16) 0.58029(11) 0.0368(5) Uani 1 1 d . . .
Cl2 Cl -0.42219(16) -0.33942(16) -0.06857(11) 0.0393(5) Uani 1 1 d . . .
Cl3 Cl 0.08253(15) 0.30382(16) -0.09339(11) 0.0365(4) Uani 1 1 d . . .
Cl4 Cl -0.31581(15) 0.41424(15) 0.58364(11) 0.0369(4) Uani 1 1 d . . .
N1 N 0.0859(4) -0.1090(4) 0.5379(3) 0.0223(12) Uani 1 1 d . . .
N2 N 0.3814(5) -0.1670(5) 0.3787(4) 0.0356(16) Uani 1 1 d . . .
N3 N -0.3850(4) -0.1054(5) -0.0208(3) 0.0242(13) Uani 1 1 d . . .
N4 N -0.3269(6) -0.3981(5) 0.1306(4) 0.0416(18) Uani 1 1 d . . .
N5 N 0.1161(4) 0.0868(5) -0.0323(3) 0.0234(13) Uani 1 1 d . . .
N6 N 0.1658(6) 0.4249(5) 0.1044(4) 0.0393(17) Uani 1 1 d . . .
N7 N -0.0949(5) 0.3810(4) 0.5209(3) 0.0251(13) Uani 1 1 d . . .
N8 N -0.4299(5) 0.3087(5) 0.3900(4) 0.0379(16) Uani 1 1 d . . .
Pt1 Pt 0.210589(19) -0.13240(2) 0.478747(15) 0.02284(8) Uani 1 1 d . . .
Pt2 Pt -0.36250(2) -0.22791(2) 0.035687(15) 0.02535(8) Uani 1 1 d . . .
Pt3 Pt 0.13932(2) 0.22830(2) 0.015152(15) 0.02370(8) Uani 1 1 d . . .
Pt4 Pt -0.23376(2) 0.35584(2) 0.473081(16) 0.02482(8) Uani 1 1 d . . .
O1 O 0.4181(13) 0.5775(14) 0.0409(11) 0.197(8) Uani 1 1 d . . .
O2 O 0.579(3) -0.433(2) 0.462(2) 0.384(19) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.1(8) . . ?
N1 C1 H1 119 . . ?
C2 C1 H1 119 . . ?
C3 C2 C1 119.7(7) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.1(7) . . ?
C2 C3 H3 120 . . ?
C4 C3 H3 120 . . ?
C13 C4 C3 117.0(8) . . ?
C13 C4 C5 118.4(7) . . ?
C3 C4 C5 124.5(7) . . ?
C6 C5 C4 119.9(7) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 122.5(7) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C12 C7 C8 117.7(7) . . ?
C12 C7 C6 118.2(7) . . ?
C8 C7 C6 124.1(7) . . ?
C9 C8 C7 119.6(7) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 121.5(7) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 121.1(7) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 116.8(7) . . ?
C10 C11 Pt1 130.9(6) . . ?
C12 C11 Pt1 112.3(5) . . ?
C7 C12 C11 123.4(7) . . ?
C7 C12 C13 118.9(7) . . ?
C11 C12 C13 117.7(6) . . ?
N1 C13 C4 122.9(7) . . ?
N1 C13 C12 115.1(6) . . ?
C4 C13 C12 121.9(7) . . ?
N2 C14 Pt1 178.7(7) . . ?
N2 C15 C17 108.3(8) . . ?
N2 C15 C16 106.4(8) . . ?
C17 C15 C16 111.0(10) . . ?
N2 C15 C18 108.5(7) . . ?
C17 C15 C18 112.8(10) . . ?
C16 C15 C18 109.6(10) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 121.7(8) . . ?
N3 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 120.4(7) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.1(8) . . ?
C20 C21 H21 120 . . ?
C22 C21 H21 120 . . ?
C31 C22 C21 116.4(7) . . ?
C31 C22 C23 117.5(7) . . ?
C21 C22 C23 126.0(8) . . ?
C24 C23 C22 121.2(7) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 121.4(7) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C30 C25 C26 117.3(7) . . ?
C30 C25 C24 118.9(7) . . ?
C26 C25 C24 123.8(7) . . ?
C27 C26 C25 120.1(7) . . ?
C27 C26 H26 120 . . ?
C25 C26 H26 120 . . ?
C26 C27 C28 121.7(7) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 120.0(7) . . ?
C29 C28 H28 120 . . ?
C27 C28 H28 120 . . ?
C28 C29 C30 116.9(7) . . ?
C28 C29 Pt2 130.3(6) . . ?
C30 C29 Pt2 112.8(5) . . ?
C25 C30 C29 123.8(7) . . ?
C25 C30 C31 118.6(7) . . ?
C29 C30 C31 117.5(7) . . ?
N3 C31 C22 123.5(7) . . ?
N3 C31 C30 114.2(7) . . ?
C22 C31 C30 122.3(7) . . ?
N4 C32 Pt2 179.4(8) . . ?
C35 C33 N4 108.8(9) . . ?
C35 C33 C36 112.5(11) . . ?
N4 C33 C36 107.8(8) . . ?
C35 C33 C34 111.1(12) . . ?
N4 C33 C34 105.0(9) . . ?
C36 C33 C34 111.4(12) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 C38 120.7(7) . . ?
N5 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 120.6(7) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 119.9(7) . . ?
C38 C39 H39 120 . . ?
C40 C39 H39 120 . . ?
C49 C40 C39 116.4(7) . . ?
C49 C40 C41 118.6(7) . . ?
C39 C40 C41 125.0(7) . . ?
C42 C41 C40 121.0(8) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 121.2(7) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C48 C43 C44 117.1(7) . . ?
C48 C43 C42 119.1(7) . . ?
C44 C43 C42 123.7(7) . . ?
C45 C44 C43 119.6(7) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 121.7(7) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C47 C46 C45 121.2(7) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C46 C47 C48 117.2(7) . . ?
C46 C47 Pt3 131.7(6) . . ?
C48 C47 Pt3 111.1(5) . . ?
C43 C48 C47 122.9(7) . . ?
C43 C48 C49 118.5(7) . . ?
C47 C48 C49 118.5(7) . . ?
N5 C49 C40 123.5(6) . . ?
N5 C49 C48 114.9(6) . . ?
C40 C49 C48 121.6(7) . . ?
N6 C50 Pt3 177.9(8) . . ?
N6 C51 C52 106.8(8) . . ?
N6 C51 C54 107.5(9) . . ?
C52 C51 C54 109.7(10) . . ?
N6 C51 C53 106.6(8) . . ?
C52 C51 C53 113.3(11) . . ?
C54 C51 C53 112.6(10) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N7 C55 C56 121.5(7) . . ?
N7 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C57 C56 C55 120.1(7) . . ?
C57 C56 H56 120 . . ?
C55 C56 H56 120 . . ?
C56 C57 C58 120.0(7) . . ?
C56 C57 H57 120 . . ?
C58 C57 H57 120 . . ?
C67 C58 C57 117.5(7) . . ?
C67 C58 C59 117.4(7) . . ?
C57 C58 C59 125.1(7) . . ?
C60 C59 C58 120.2(7) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C61 123.1(7) . . ?
C59 C60 H60 118.4 . . ?
C61 C60 H60 118.4 . . ?
C62 C61 C66 117.2(7) . . ?
C62 C61 C60 125.2(7) . . ?
C66 C61 C60 117.6(7) . . ?
C63 C62 C61 121.1(7) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C62 C63 C64 120.4(7) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C65 C64 C63 121.4(7) . . ?
C65 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C64 C65 C66 116.3(7) . . ?
C64 C65 Pt4 131.1(6) . . ?
C66 C65 Pt4 112.6(5) . . ?
C61 C66 C65 123.5(7) . . ?
C61 C66 C67 119.5(7) . . ?
C65 C66 C67 116.9(6) . . ?
N7 C67 C58 122.0(7) . . ?
N7 C67 C66 115.8(7) . . ?
C58 C67 C66 122.1(7) . . ?
N8 C68 Pt4 178.0(7) . . ?
N8 C69 C70 107.7(7) . . ?
N8 C69 C72 109.2(8) . . ?
C70 C69 C72 110.0(8) . . ?
N8 C69 C71 106.3(7) . . ?
C70 C69 C71 110.7(9) . . ?
C72 C69 C71 112.8(9) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C1 N1 C13 118.2(6) . . ?
C1 N1 Pt1 128.4(5) . . ?
C13 N1 Pt1 113.4(5) . . ?
C14 N2 C15 176.6(8) . . ?
C19 N3 C31 117.9(7) . . ?
C19 N3 Pt2 128.2(6) . . ?
C31 N3 Pt2 113.8(5) . . ?
C32 N4 C33 173.2(10) . . ?
C37 N5 C49 118.8(7) . . ?
C37 N5 Pt3 127.4(5) . . ?
C49 N5 Pt3 113.7(5) . . ?
C50 N6 C51 175.2(9) . . ?
C55 N7 C67 118.9(7) . . ?
C55 N7 Pt4 128.0(5) . . ?
C67 N7 Pt4 113.1(5) . . ?
C68 N8 C69 171.6(9) . . ?
C14 Pt1 C11 93.2(3) . . ?
C14 Pt1 N1 174.7(3) . . ?
C11 Pt1 N1 81.5(3) . . ?
C14 Pt1 Cl1 91.1(2) . . ?
C11 Pt1 Cl1 173.8(2) . . ?
N1 Pt1 Cl1 94.08(17) . . ?
C32 Pt2 C29 94.0(3) . . ?
C32 Pt2 N3 175.6(3) . . ?
C29 Pt2 N3 81.6(3) . . ?
C32 Pt2 Cl2 90.7(2) . . ?
C29 Pt2 Cl2 174.0(2) . . ?
N3 Pt2 Cl2 93.63(18) . . ?
C32 Pt2 Pt3 92.3(3) . 2 ?
C29 Pt2 Pt3 89.29(19) . 2 ?
N3 Pt2 Pt3 88.44(16) . 2 ?
Cl2 Pt2 Pt3 94.23(5) . 2 ?
C50 Pt3 C47 92.1(3) . . ?
C50 Pt3 N5 173.0(3) . . ?
C47 Pt3 N5 81.7(3) . . ?
C50 Pt3 Cl3 91.4(2) . . ?
C47 Pt3 Cl3 174.8(2) . . ?
N5 Pt3 Cl3 94.52(17) . . ?
C50 Pt3 Pt2 92.4(2) . 2 ?
C47 Pt3 Pt2 91.58(18) . 2 ?
N5 Pt3 Pt2 91.14(16) . 2 ?
Cl3 Pt3 Pt2 92.17(5) . 2 ?
C68 Pt4 C65 93.4(3) . . ?
C68 Pt4 N7 174.9(3) . . ?
C65 Pt4 N7 81.5(3) . . ?
C68 Pt4 Cl4 90.6(2) . . ?
C65 Pt4 Cl4 173.9(2) . . ?
N7 Pt4 Cl4 94.53(18) . . ?
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
C1 N1 1.336(9) . ?
C1 C2 1.387(11) . ?
C1 H1 0.93 . ?
C2 C3 1.366(12) . ?
C2 H2 0.93 . ?
C3 C4 1.404(11) . ?
C3 H3 0.93 . ?
C4 C13 1.389(10) . ?
C4 C5 1.429(12) . ?
C5 C6 1.361(11) . ?
C5 H5 0.93 . ?
C6 C7 1.426(10) . ?
C6 H6 0.93 . ?
C7 C12 1.405(10) . ?
C7 C8 1.423(10) . ?
C8 C9 1.378(11) . ?
C8 H8 0.93 . ?
C9 C10 1.415(11) . ?
C9 H9 0.93 . ?
C10 C11 1.385(10) . ?
C10 H10 0.93 . ?
C11 C12 1.421(10) . ?
C11 Pt1 2.011(7) . ?
C12 C13 1.424(10) . ?
C13 N1 1.374(9) . ?
C14 N2 1.152(10) . ?
C14 Pt1 1.896(8) . ?
C15 N2 1.436(10) . ?
C15 C17 1.499(15) . ?
C15 C16 1.516(15) . ?
C15 C18 1.518(13) . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 N3 1.341(9) . ?
C19 C20 1.386(12) . ?
C19 H19 0.93 . ?
C20 C21 1.372(12) . ?
C20 H20 0.93 . ?
C21 C22 1.411(10) . ?
C21 H21 0.93 . ?
C22 C31 1.391(11) . ?
C22 C23 1.430(11) . ?
C23 C24 1.361(11) . ?
C23 H23 0.93 . ?
C24 C25 1.432(11) . ?
C24 H24 0.93 . ?
C25 C30 1.402(10) . ?
C25 C26 1.414(10) . ?
C26 C27 1.371(11) . ?
C26 H26 0.93 . ?
C27 C28 1.423(11) . ?
C27 H27 0.93 . ?
C28 C29 1.392(10) . ?
C28 H28 0.93 . ?
C29 C30 1.415(10) . ?
C29 Pt2 2.004(7) . ?
C30 C31 1.433(10) . ?
C31 N3 1.387(10) . ?
C32 N4 1.141(10) . ?
C32 Pt2 1.903(8) . ?
C33 C35 1.472(17) . ?
C33 N4 1.476(11) . ?
C33 C36 1.508(13) . ?
C33 C34 1.535(19) . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C37 N5 1.349(9) . ?
C37 C38 1.395(11) . ?
C37 H37 0.93 . ?
C38 C39 1.362(11) . ?
C38 H38 0.93 . ?
C39 C40 1.411(10) . ?
C39 H39 0.93 . ?
C40 C49 1.400(10) . ?
C40 C41 1.420(11) . ?
C41 C42 1.364(11) . ?
C41 H41 0.93 . ?
C42 C43 1.444(11) . ?
C42 H42 0.93 . ?
C43 C48 1.404(10) . ?
C43 C44 1.420(10) . ?
C44 C45 1.363(11) . ?
C44 H44 0.93 . ?
C45 C46 1.398(11) . ?
C45 H45 0.93 . ?
C46 C47 1.362(10) . ?
C46 H46 0.93 . ?
C47 C48 1.412(10) . ?
C47 Pt3 2.027(7) . ?
C48 C49 1.440(10) . ?
C49 N5 1.354(9) . ?
C50 N6 1.122(11) . ?
C50 Pt3 1.919(9) . ?
C51 N6 1.453(11) . ?
C51 C52 1.514(14) . ?
C51 C54 1.520(16) . ?
C51 C53 1.520(15) . ?
C52 H52A 0.96 . ?
C52 H52B 0.96 . ?
C52 H52C 0.96 . ?
C53 H53A 0.96 . ?
C53 H53B 0.96 . ?
C53 H53C 0.96 . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?
C55 N7 1.345(9) . ?
C55 C56 1.396(11) . ?
C55 H55 0.93 . ?
C56 C57 1.358(11) . ?
C56 H56 0.93 . ?
C57 C58 1.406(10) . ?
C57 H57 0.93 . ?
C58 C67 1.405(10) . ?
C58 C59 1.450(11) . ?
C59 C60 1.348(11) . ?
C59 H59 0.93 . ?
C60 C61 1.439(11) . ?
C60 H60 0.93 . ?
C61 C62 1.395(11) . ?
C61 C66 1.409(10) . ?
C62 C63 1.375(12) . ?
C62 H62 0.93 . ?
C63 C64 1.411(11) . ?
C63 H63 0.93 . ?
C64 C65 1.384(10) . ?
C64 H64 0.93 . ?
C65 C66 1.418(10) . ?
C65 Pt4 2.002(7) . ?
C66 C67 1.422(10) . ?
C67 N7 1.364(9) . ?
C68 N8 1.161(11) . ?
C68 Pt4 1.896(9) . ?
C69 N8 1.443(10) . ?
C69 C70 1.514(13) . ?
C69 C72 1.522(13) . ?
C69 C71 1.533(13) . ?
C70 H70A 0.96 . ?
C70 H70B 0.96 . ?
C70 H70C 0.96 . ?
C71 H71A 0.96 . ?
C71 H71B 0.96 . ?
C71 H71C 0.96 . ?
C72 H72A 0.96 . ?
C72 H72B 0.96 . ?
C72 H72C 0.96 . ?
Cl1 Pt1 2.3977(19) . ?
Cl2 Pt2 2.436(2) . ?
Cl3 Pt3 2.3988(19) . ?
Cl4 Pt4 2.4278(19) . ?
N1 Pt1 2.075(6) . ?
N3 Pt2 2.058(6) . ?
N5 Pt3 2.074(6) . ?
N7 Pt4 2.068(6) . ?
Pt2 Pt3 3.2394(4) 2 ?
Pt3 Pt2 3.2394(4) 2 ?
