#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/21/4312128.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_4312128
loop_
_publ_author_name
'Martin A. Bennett'
'Suresh K. Bhargava'
'Alan M. Bond'
'Alison J. Edwards'
'Si-Xuan Guo'
'Steven H. Privér'
'A. David Rae'
'Anthony C. Willis'
_publ_section_title
;
 Synthesis, Characterization, and Electrochemical Relationships of
 Dinuclear Complexes of Platinum(II) and Platinum(III) Containing
 Ortho-Metalated Tertiary Arsine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7752
_journal_page_last               7763
_journal_paper_doi               10.1021/ic0498790
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C78 H64 As4 N2 Pt2, 4(C H2 Cl2) '
_chemical_formula_sum            'C82 H72 As4 Cl8 N2 Pt2'
_chemical_formula_weight         2058.98
_chemical_melting_point          ?
_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
_audit_creation_date             02-10-10
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2002-10-14 - Report on C82 H72 As4 Cl8 N2 Pt2
             by Anthony C. Willis
             for  Steven Priver and Martin Bennett

2001-10-14 - passes checkcif tests with minor warnings  

;
_cell_angle_alpha                97.6992(5)
_cell_angle_beta                 98.6654(5)
_cell_angle_gamma                114.1778(5)
_cell_formula_units_Z            1
_cell_length_a                   12.5155(1)
_cell_length_b                   12.7912(1)
_cell_length_c                   13.5105(2)
_cell_measurement_reflns_used    30071
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1904.15(4)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
teXsan (MSC, 1992-1997)
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40952
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.12
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.721
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.87
_refine_ls_extinction_coef       135.6(56)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0586
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7137
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.012417
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
0.896    -.208    0.578    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0250
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                7137
_reflns_number_total             8746
_reflns_threshold_expression     >3.00σ(I)
_cod_data_source_file            ic0498790si20040130_085008_6.cif
_cod_data_source_block           complex8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C82 H72 As4 Cl8 N2 Pt2 '
_cod_database_code               4312128
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_occupancy
_atom_site_adp_type
Pt1 pt 0.53635(1) 0.108689(9) 0.472601(9) 0.0173 1.0000 Uani
As1 as 0.40570(3) -0.19379(2) 0.34227(2) 0.0216 1.0000 Uani
As2 as 0.27681(3) -0.09324(2) 0.54262(2) 0.0215 1.0000 Uani
Cl2 cl 0.7067(3) 0.42314(17) 0.02719(18) 0.0733 0.858(7) Uani
Cl3 cl 0.7920(3) 0.65222(15) -0.0184(2) 0.0830 0.858(7) Uani
Cl4 cl 0.04156(15) -0.11548(14) 0.11920(12) 0.0743 1.0000 Uani
Cl5 cl 0.15976(19) 0.13662(18) 0.14852(18) 0.1079 1.0000 Uani
Cl21 cl 0.6592(15) 0.4220(13) 0.0115(12) 0.0730 0.142(7) Uiso
Cl31 cl 0.7264(18) 0.6367(12) -0.0485(12) 0.0830 0.142(7) Uiso
N1 n 0.6683(3) 0.3676(3) 0.4346(3) 0.0389 1.0000 Uani
C1 c 0.6202(3) 0.2767(3) 0.4483(2) 0.0279 1.0000 Uani
C2 c 0.7125(13) 0.5027(5) -0.0689(5) 0.0677 0.858(7) Uani
C3 c 0.1391(6) 0.0159(6) 0.2032(5) 0.0863 1.0000 Uani
C21 c 0.706(9) 0.493(3) -0.086(4) 0.0660 0.142(7) Uiso
C111 c 0.4318(3) -0.0755(3) 0.2631(2) 0.0261 1.0000 Uani
C112 c 0.4696(2) 0.0408(3) 0.3128(2) 0.0230 1.0000 Uani
C113 c 0.4691(3) 0.1195(3) 0.2502(3) 0.0304 1.0000 Uani
C114 c 0.4413(3) 0.0879(3) 0.1433(3) 0.0335 1.0000 Uani
C115 c 0.4115(3) -0.0266(3) 0.0964(3) 0.0375 1.0000 Uani
C116 c 0.4061(3) -0.1080(3) 0.1552(3) 0.0335 1.0000 Uani
C117 c 0.4463(5) 0.1787(4) 0.0810(3) 0.0515 1.0000 Uani
C121 c 0.2419(3) -0.3151(3) 0.2761(2) 0.0281 1.0000 Uani
C122 c 0.1970(3) -0.4204(3) 0.3104(3) 0.0379 1.0000 Uani
C123 c 0.0879(4) -0.5116(3) 0.2578(4) 0.0472 1.0000 Uani
C124 c 0.0220(4) -0.5003(4) 0.1721(3) 0.0494 1.0000 Uani
C125 c 0.0637(4) -0.3952(4) 0.1404(3) 0.0483 1.0000 Uani
C126 c 0.1730(3) -0.3031(3) 0.1922(3) 0.0385 1.0000 Uani
C131 c 0.4936(3) -0.2810(3) 0.2977(3) 0.0307 1.0000 Uani
C132 c 0.4873(4) -0.3755(3) 0.3415(3) 0.0414 1.0000 Uani
C133 c 0.5427(4) -0.4437(4) 0.3071(4) 0.0521 1.0000 Uani
C134 c 0.6055(4) -0.4160(5) 0.2307(4) 0.0588 1.0000 Uani
C135 c 0.6134(4) -0.3212(5) 0.1889(4) 0.0574 1.0000 Uani
C136 c 0.5580(3) -0.2529(4) 0.2237(3) 0.0434 1.0000 Uani
C211 c 0.2734(3) 0.0424(3) 0.4992(3) 0.0278 1.0000 Uani
C212 c 0.3717(3) 0.1201(2) 0.4698(2) 0.0232 1.0000 Uani
C213 c 0.3603(3) 0.2143(3) 0.4349(3) 0.0302 1.0000 Uani
C214 c 0.2583(3) 0.2341(3) 0.4329(3) 0.0359 1.0000 Uani
C215 c 0.1619(3) 0.1545(3) 0.4652(3) 0.0391 1.0000 Uani
C216 c 0.1688(3) 0.0595(3) 0.4959(3) 0.0360 1.0000 Uani
C217 c 0.2553(4) 0.3400(4) 0.3987(4) 0.0517 1.0000 Uani
C221 c 0.1199(3) -0.2183(3) 0.4690(3) 0.0275 1.0000 Uani
C222 c 0.0628(3) -0.3150(3) 0.5114(3) 0.0322 1.0000 Uani
C223 c -0.0520(3) -0.4005(3) 0.4618(3) 0.0388 1.0000 Uani
C224 c -0.1091(3) -0.3909(3) 0.3700(3) 0.0449 1.0000 Uani
C225 c -0.0519(4) -0.2973(4) 0.3264(3) 0.0475 1.0000 Uani
C226 c 0.0628(3) -0.2115(3) 0.3763(3) 0.0374 1.0000 Uani
C231 c 0.2463(3) -0.0852(3) 0.6808(3) 0.0328 1.0000 Uani
C232 c 0.2533(3) -0.1692(4) 0.7341(3) 0.0408 1.0000 Uani
C233 c 0.2193(4) -0.1743(5) 0.8279(3) 0.0575 1.0000 Uani
C234 c 0.1806(5) -0.0941(6) 0.8680(4) 0.0702 1.0000 Uani
C235 c 0.1760(5) -0.0100(5) 0.8174(4) 0.0644 1.0000 Uani
C236 c 0.2086(4) -0.0043(4) 0.7224(3) 0.0460 1.0000 Uani
H21 h 0.7529(13) 0.4789(5) -0.1200(5) 0.0757 0.8582 Uiso
H22 h 0.6287(13) 0.4848(5) -0.1037(5) 0.0757 0.8582 Uiso
H211 h 0.783(9) 0.493(3) -0.096(4) 0.0792 0.1418 Uiso
H212 h 0.643(9) 0.454(3) -0.151(4) 0.0792 0.1418 Uiso
H31 h 0.2188(6) 0.0150(6) 0.2243(5) 0.0948 1.0000 Uiso
H32 h 0.1056(6) 0.0236(6) 0.2650(5) 0.0948 1.0000 Uiso
H1131 h 0.4895(3) 0.2020(3) 0.2836(3) 0.0351 1.0000 Uiso
H1151 h 0.3938(3) -0.0502(3) 0.0200(3) 0.0420 1.0000 Uiso
H1161 h 0.3838(3) -0.1908(3) 0.1211(3) 0.0376 1.0000 Uiso
H1171 h 0.4693(5) 0.2555(4) 0.1281(3) 0.0615 1.0000 Uiso
H1172 h 0.5073(5) 0.1879(4) 0.0386(3) 0.0615 1.0000 Uiso
H1173 h 0.3655(5) 0.1527(4) 0.0349(3) 0.0615 1.0000 Uiso
H1221 h 0.2438(3) -0.4295(3) 0.3728(3) 0.0425 1.0000 Uiso
H1231 h 0.0565(4) -0.5866(3) 0.2822(4) 0.0507 1.0000 Uiso
H1241 h -0.0554(4) -0.5676(4) 0.1331(3) 0.0499 1.0000 Uiso
H1251 h 0.0147(4) -0.3856(4) 0.0798(3) 0.0536 1.0000 Uiso
H1261 h 0.2024(3) -0.2274(3) 0.1686(3) 0.0452 1.0000 Uiso
H1321 h 0.4432(4) -0.3943(3) 0.3974(3) 0.0525 1.0000 Uiso
H1331 h 0.5372(4) -0.5124(4) 0.3375(4) 0.0648 1.0000 Uiso
H1341 h 0.6451(4) -0.4650(5) 0.2058(4) 0.0721 1.0000 Uiso
H1351 h 0.6587(4) -0.3015(5) 0.1338(4) 0.0707 1.0000 Uiso
H1361 h 0.5653(3) -0.1830(4) 0.1945(3) 0.0524 1.0000 Uiso
H2131 h 0.4286(3) 0.2701(3) 0.4102(3) 0.0369 1.0000 Uiso
H2151 h 0.0881(3) 0.1670(3) 0.4658(3) 0.0511 1.0000 Uiso
H2161 h 0.0985(3) 0.0011(3) 0.5164(3) 0.0451 1.0000 Uiso
H2171 h 0.1762(4) 0.3406(4) 0.4019(4) 0.0711 1.0000 Uiso
H2172 h 0.3217(4) 0.4127(4) 0.4448(4) 0.0711 1.0000 Uiso
H2173 h 0.2658(4) 0.3372(4) 0.3266(4) 0.0711 1.0000 Uiso
H2221 h 0.1045(3) -0.3227(3) 0.5773(3) 0.0374 1.0000 Uiso
H2231 h -0.0932(3) -0.4690(3) 0.4927(3) 0.0438 1.0000 Uiso
H2241 h -0.1920(3) -0.4520(3) 0.3350(3) 0.0481 1.0000 Uiso
H2251 h -0.0927(4) -0.2911(4) 0.2593(3) 0.0525 1.0000 Uiso
H2261 h 0.1043(3) -0.1441(3) 0.3443(3) 0.0424 1.0000 Uiso
H2321 h 0.2828(3) -0.2258(4) 0.7052(3) 0.0457 1.0000 Uiso
H2331 h 0.2228(4) -0.2354(5) 0.8656(3) 0.0658 1.0000 Uiso
H2341 h 0.1558(5) -0.0978(6) 0.9350(4) 0.0811 1.0000 Uiso
H2351 h 0.1493(5) 0.0481(5) 0.8481(4) 0.0782 1.0000 Uiso
H2361 h 0.2046(4) 0.0570(4) 0.6852(3) 0.0546 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'As  ' -0.0300 2.0070 16.6723 2.6345 6.0701 0.2647 3.4313 12.9479 4.2779
47.7972 2.5310 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'Pt  ' -2.3520 8.3880 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837
38.6103 11.6883 International_Tables_Vol_IV_Table_2.2B
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.090
-1 0 0 0.100
0 1 0 0.150
0 -1 0 0.150
0 0 1 0.100
0 0 -1 0.100
1 -1 0 0.160
-1 1 0 0.140
0 -1 1 0.140
0 1 -1 0.170
-4 0 2 0.100
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Pt1 2_656 Pt1 . As1 2_656 85.968(8) yes
Pt1 2_656 Pt1 . As2 2_656 85.720(8) yes
As1 2_656 Pt1 . As2 2_656 97.402(11) yes
Pt1 2_656 Pt1 . C1 . 169.61(9) yes
As1 2_656 Pt1 . C1 . 88.40(9) yes
As2 2_656 Pt1 . C1 . 86.36(9) yes
Pt1 2_656 Pt1 . C112 . 96.02(8) yes
As1 2_656 Pt1 . C112 . 173.31(8) yes
As2 2_656 Pt1 . C112 . 89.12(8) yes
C1 . Pt1 . C112 . 90.57(12) yes
Pt1 2_656 Pt1 . C212 . 96.36(8) yes
As1 2_656 Pt1 . C212 . 87.98(8) yes
As2 2_656 Pt1 . C212 . 174.36(8) yes
C1 . Pt1 . C212 . 92.15(12) yes
C112 . Pt1 . C212 . 85.45(11) yes
Pt1 2_656 As1 . C111 . 111.73(9) yes
Pt1 2_656 As1 . C121 . 121.31(9) yes
C111 . As1 . C121 . 103.94(13) yes
Pt1 2_656 As1 . C131 . 114.1(1) yes
C111 . As1 . C131 . 106.18(14) yes
C121 . As1 . C131 . 97.74(13) yes
Pt1 2_656 As2 . C211 . 111.74(9) yes
Pt1 2_656 As2 . C221 . 121.03(9) yes
C211 . As2 . C221 . 102.55(13) yes
Pt1 2_656 As2 . C231 . 115.1(1) yes
C211 . As2 . C231 . 106.64(15) yes
C221 . As2 . C231 . 97.96(13) yes
Pt1 . C1 . N1 . 178.2(3) yes
Cl2 . C2 . Cl3 . 111.1(4) yes
Cl2 . C2 . H21 . 109.1(4) no
Cl3 . C2 . H21 . 109.1(4) no
H21 . C2 . H22 . 109.467 no
Cl4 . C3 . Cl5 . 112.3(3) yes
Cl4 . C3 . H31 . 108.7(3) no
Cl5 . C3 . H31 . 108.7(2) no
Cl4 . C3 . H32 . 108.7(2) no
Cl5 . C3 . H32 . 108.7(3) no
H31 . C3 . H32 . 109.467 no
Cl21 . C21 . Cl31 . 107.4(11) yes
Cl21 . C21 . H211 . 110.0(31) no
Cl31 . C21 . H211 . 110.0(31) no
H211 . C21 . H212 . 109.467 no
As1 . C111 . C112 . 119.4(2) yes
As1 . C111 . C116 . 119.6(2) yes
C112 . C111 . C116 . 120.8(3) yes
Pt1 . C112 . C111 . 125.5(2) yes
Pt1 . C112 . C113 . 117.8(2) yes
C111 . C112 . C113 . 116.6(3) yes
C112 . C113 . C114 . 122.9(3) yes
C112 . C113 . H1131 . 118.55(18) no
C114 . C113 . H1131 . 118.6(2) no
C113 . C114 . C115 . 118.9(3) yes
C113 . C114 . C117 . 119.8(3) yes
C115 . C114 . C117 . 121.2(3) yes
C114 . C115 . C116 . 120.0(3) yes
C114 . C115 . H1151 . 120.0(2) no
C116 . C115 . H1151 . 120.0(2) no
C111 . C116 . C115 . 120.5(3) yes
C111 . C116 . H1161 . 119.73(19) no
C115 . C116 . H1161 . 119.7(2) no
C114 . C117 . H1171 . 109.5(2) no
C114 . C117 . H1172 . 109.5(2) no
H1171 . C117 . H1172 . 109.476 no
C114 . C117 . H1173 . 109.5(2) no
H1171 . C117 . H1173 . 109.476 no
H1172 . C117 . H1173 . 109.476 no
As1 . C121 . C122 . 119.0(2) yes
As1 . C121 . C126 . 121.9(3) yes
C122 . C121 . C126 . 118.9(3) yes
C121 . C122 . C123 . 119.8(3) yes
C121 . C122 . H1221 . 120.1(2) no
C123 . C122 . H1221 . 120.1(2) no
C122 . C123 . C124 . 120.8(4) yes
C122 . C123 . H1231 . 119.6(2) no
C124 . C123 . H1231 . 119.6(2) no
C123 . C124 . C125 . 119.5(4) yes
C123 . C124 . H1241 . 120.2(2) no
C125 . C124 . H1241 . 120.2(2) no
C124 . C125 . C126 . 120.4(4) yes
C124 . C125 . H1251 . 119.8(2) no
C126 . C125 . H1251 . 119.8(2) no
C121 . C126 . C125 . 120.5(4) yes
C121 . C126 . H1261 . 119.7(2) no
C125 . C126 . H1261 . 119.7(2) no
As1 . C131 . C132 . 118.4(3) yes
As1 . C131 . C136 . 121.7(3) yes
C132 . C131 . C136 . 119.9(3) yes
C131 . C132 . C133 . 119.9(4) yes
C131 . C132 . H1321 . 120.1(2) no
C133 . C132 . H1321 . 120.1(3) no
C132 . C133 . C134 . 119.7(4) yes
C132 . C133 . H1331 . 120.1(3) no
C134 . C133 . H1331 . 120.1(3) no
C133 . C134 . C135 . 120.3(4) yes
C133 . C134 . H1341 . 119.9(3) no
C135 . C134 . H1341 . 119.9(3) no
C134 . C135 . C136 . 119.8(4) yes
C134 . C135 . H1351 . 120.1(3) no
C136 . C135 . H1351 . 120.1(3) no
C131 . C136 . C135 . 120.3(4) yes
C131 . C136 . H1361 . 119.8(2) no
C135 . C136 . H1361 . 119.8(3) no
As2 . C211 . C212 . 119.9(2) yes
As2 . C211 . C216 . 118.9(2) yes
C212 . C211 . C216 . 121.1(3) yes
Pt1 . C212 . C211 . 125.8(2) yes
Pt1 . C212 . C213 . 117.7(2) yes
C211 . C212 . C213 . 116.5(3) yes
C212 . C213 . C214 . 123.2(3) yes
C212 . C213 . H2131 . 118.41(17) no
C214 . C213 . H2131 . 118.4(2) no
C213 . C214 . C215 . 118.3(3) yes
C213 . C214 . C217 . 119.9(3) yes
C215 . C214 . C217 . 121.8(3) yes
C214 . C215 . C216 . 119.7(3) yes
C214 . C215 . H2151 . 120.2(2) no
C216 . C215 . H2151 . 120.2(2) no
C211 . C216 . C215 . 121.1(3) yes
C211 . C216 . H2161 . 119.43(19) no
C215 . C216 . H2161 . 119.4(2) no
C214 . C217 . H2171 . 109.5(2) no
C214 . C217 . H2172 . 109.5(2) no
H2171 . C217 . H2172 . 109.476 no
C214 . C217 . H2173 . 109.5(2) no
H2171 . C217 . H2173 . 109.476 no
H2172 . C217 . H2173 . 109.476 no
As2 . C221 . C222 . 120.1(2) yes
As2 . C221 . C226 . 120.8(2) yes
C222 . C221 . C226 . 119.1(3) yes
C221 . C222 . C223 . 120.0(3) yes
C221 . C222 . H2221 . 120.0(2) no
C223 . C222 . H2221 . 120.0(2) no
C222 . C223 . C224 . 120.1(3) yes
C222 . C223 . H2231 . 119.9(2) no
C224 . C223 . H2231 . 119.9(2) no
C223 . C224 . C225 . 120.2(3) yes
C223 . C224 . H2241 . 119.9(2) no
C225 . C224 . H2241 . 119.9(2) no
C224 . C225 . C226 . 119.7(4) yes
C224 . C225 . H2251 . 120.2(2) no
C226 . C225 . H2251 . 120.2(2) no
C221 . C226 . C225 . 120.9(3) yes
C221 . C226 . H2261 . 119.5(2) no
C225 . C226 . H2261 . 119.5(2) no
As2 . C231 . C232 . 118.6(3) yes
As2 . C231 . C236 . 121.3(3) yes
C232 . C231 . C236 . 119.9(3) yes
C231 . C232 . C233 . 120.2(4) yes
C231 . C232 . H2321 . 119.9(2) no
C233 . C232 . H2321 . 119.9(3) no
C232 . C233 . C234 . 119.4(5) yes
C232 . C233 . H2331 . 120.3(3) no
C234 . C233 . H2331 . 120.3(3) no
C233 . C234 . C235 . 120.8(4) yes
C233 . C234 . H2341 . 119.6(3) no
C235 . C234 . H2341 . 119.6(3) no
C234 . C235 . C236 . 120.6(5) yes
C234 . C235 . H2351 . 119.7(3) no
C236 . C235 . H2351 . 119.7(3) no
C231 . C236 . C235 . 119.1(4) yes
C231 . C236 . H2361 . 120.4(2) no
C235 . C236 . H2361 . 120.4(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . Pt1 2_656 2.7910(2) yes
Pt1 . As1 2_656 2.4585(3) yes
Pt1 . As2 2_656 2.4621(3) yes
Pt1 . C1 . 2.067(3) yes
Pt1 . C112 . 2.115(3) yes
Pt1 . C212 . 2.120(3) yes
As1 . C111 . 1.917(3) yes
As1 . C121 . 1.970(3) yes
As1 . C131 . 1.960(3) yes
As2 . C211 . 1.920(3) yes
As2 . C221 . 1.953(3) yes
As2 . C231 . 1.958(3) yes
Cl2 . C2 . 1.746(6) yes
Cl3 . C2 . 1.733(6) yes
Cl4 . C3 . 1.730(7) yes
Cl5 . C3 . 1.742(7) yes
Cl21 . C21 . 1.74(1) yes
Cl31 . C21 . 1.73(1) yes
N1 . C1 . 1.126(4) yes
C2 . H21 . 1.000 no
C2 . H22 . 1.000 no
C3 . H31 . 1.000 no
C3 . H32 . 1.000 no
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C111 . C112 . 1.396(4) yes
C111 . C116 . 1.409(4) yes
C112 . C113 . 1.400(4) yes
C113 . C114 . 1.396(5) yes
C113 . H1131 . 1.000 no
C114 . C115 . 1.384(5) yes
C114 . C117 . 1.510(5) yes
C115 . C116 . 1.379(5) yes
C115 . H1151 . 1.000 no
C116 . H1161 . 1.000 no
C117 . H1171 . 1.000 no
C117 . H1172 . 1.000 no
C117 . H1173 . 1.000 no
C121 . C122 . 1.405(5) yes
C121 . C126 . 1.382(5) yes
C122 . C123 . 1.382(5) yes
C122 . H1221 . 1.000 no
C123 . C124 . 1.377(6) yes
C123 . H1231 . 1.000 no
C124 . C125 . 1.381(6) yes
C124 . H1241 . 1.000 no
C125 . C126 . 1.386(5) yes
C125 . H1251 . 1.000 no
C126 . H1261 . 1.000 no
C131 . C132 . 1.395(5) yes
C131 . C136 . 1.372(5) yes
C132 . C133 . 1.393(5) yes
C132 . H1321 . 1.000 no
C133 . C134 . 1.387(7) yes
C133 . H1331 . 1.000 no
C134 . C135 . 1.378(8) yes
C134 . H1341 . 1.000 no
C135 . C136 . 1.397(6) yes
C135 . H1351 . 1.000 no
C136 . H1361 . 1.000 no
C211 . C212 . 1.382(4) yes
C211 . C216 . 1.407(4) yes
C212 . C213 . 1.403(4) yes
C213 . C214 . 1.397(5) yes
C213 . H2131 . 1.000 no
C214 . C215 . 1.398(5) yes
C214 . C217 . 1.501(5) yes
C215 . C216 . 1.367(5) yes
C215 . H2151 . 1.000 no
C216 . H2161 . 1.000 no
C217 . H2171 . 1.000 no
C217 . H2172 . 1.000 no
C217 . H2173 . 1.000 no
C221 . C222 . 1.400(4) yes
C221 . C226 . 1.378(5) yes
C222 . C223 . 1.390(5) yes
C222 . H2221 . 1.000 no
C223 . C224 . 1.383(6) yes
C223 . H2231 . 1.000 no
C224 . C225 . 1.381(6) yes
C224 . H2241 . 1.000 no
C225 . C226 . 1.392(5) yes
C225 . H2251 . 1.000 no
C226 . H2261 . 1.000 no
C231 . C232 . 1.395(5) yes
C231 . C236 . 1.391(5) yes
C232 . C233 . 1.397(6) yes
C232 . H2321 . 1.000 no
C233 . C234 . 1.385(8) yes
C233 . H2331 . 1.000 no
C234 . C235 . 1.366(9) yes
C234 . H2341 . 1.000 no
C235 . C236 . 1.406(6) yes
C235 . H2351 . 1.000 no
C236 . H2361 . 1.000 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl3 Cl5 3.318(3) . 2_665 no
Cl3 Cl4 3.348(2) . 1_665 no
Cl4 C126 3.580(5) . . no
Cl5 Cl31 3.24(2) . 2_665 no
Cl21 C117 3.52(2) . . no
Cl21 C136 3.59(1) . 2_655 no
N1 C223 3.464(4) . 1_665 no
N1 C224 3.532(5) . 1_665 no
C3 C214 3.538(7) . . no
C21 C131 3.46(5) . 2_655 no
C21 C136 3.48(6) . 2_655 no
C21 C121 3.51(8) . 2_655 no
C21 C122 3.58(8) . 2_655 no
C223 C223 3.500(9) . 2_546 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Pt1 Pt1 As1 C111 . 2_656 . . -2.6(1) no
Pt1 Pt1 As1 C121 . 2_656 . . -125.7(2) no
Pt1 Pt1 As1 C131 . 2_656 . . 117.9(1) no
Pt1 Pt1 As2 C211 . 2_656 . . 5.3(1) no
Pt1 Pt1 As2 C221 . 2_656 . . 126.1(1) no
Pt1 Pt1 As2 C231 . 2_656 . . -116.5(1) no
Pt1 Pt1 C1 N1 . 2_656 2_656 2_656 -46(9) no
Pt1 Pt1 C112 C111 . 2_656 2_656 2_656 13.2(3) no
Pt1 Pt1 C112 C113 . 2_656 2_656 2_656 -170.6(2) no
Pt1 Pt1 C212 C211 . 2_656 2_656 2_656 -5.9(3) no
Pt1 Pt1 C212 C213 . 2_656 2_656 2_656 173.9(2) no
Pt1 As1 C111 C112 . 2_656 2_656 2_656 5.0(3) no
Pt1 As1 C111 C116 . 2_656 2_656 2_656 -178.6(3) no
Pt1 As1 C121 C122 . 2_656 2_656 2_656 58.4(4) no
Pt1 As1 C121 C126 . 2_656 2_656 2_656 -126.2(3) no
Pt1 As1 C131 C132 . 2_656 2_656 2_656 -58.2(3) no
Pt1 As1 C131 C136 . 2_656 2_656 2_656 123.3(2) no
Pt1 As2 C211 C212 . 2_656 2_656 2_656 3.3(3) no
Pt1 As2 C211 C216 . 2_656 2_656 2_656 -175.4(2) no
Pt1 As2 C221 C222 . 2_656 2_656 2_656 -84.9(4) no
Pt1 As2 C221 C226 . 2_656 2_656 2_656 96.6(4) no
Pt1 As2 C231 C232 . 2_656 2_656 2_656 50.5(2) no
Pt1 As2 C231 C236 . 2_656 2_656 2_656 -134.8(3) no
Pt1 C112 C111 As1 . . . . 13.3(4) no
Pt1 C112 C111 C116 . . . . -170.3(3) no
Pt1 C112 C113 C114 . . . . 171.9(3) no
Pt1 C212 C211 As2 . . . . -2.5(4) no
Pt1 C212 C211 C216 . . . . 178.9(2) no
Pt1 C212 C213 C214 . . . . -177.6(3) no
As1 Pt1 Pt1 As1 . 2_656 . 2_656 -180.0000(2) no
As1 Pt1 Pt1 As2 . 2_656 . 2_656 -82.25(1) no
As1 Pt1 Pt1 C1 . 2_656 . . -122.7(5) no
As1 Pt1 Pt1 C112 . 2_656 . . 6.41(8) no
As1 Pt1 Pt1 C212 . 2_656 . . 92.47(7) no
As1 Pt1 As2 C211 . 2_656 . . -80.1(1) no
As1 Pt1 As2 C221 . 2_656 . . 40.8(1) no
As1 Pt1 As2 C231 . 2_656 . . 158.1(1) no
As1 Pt1 C1 N1 . 2_656 2_656 2_656 -104(9) no
As1 Pt1 C112 C111 . 2_656 2_656 2_656 120.2(8) no
As1 Pt1 C112 C113 . 2_656 2_656 2_656 -63.6(8) no
As1 Pt1 C212 C211 . 2_656 2_656 2_656 79.8(2) no
As1 Pt1 C212 C213 . 2_656 2_656 2_656 -100.4(2) no
As1 C111 C112 C113 . . . . -170.4(3) no
As1 C111 C116 C115 . . . . 172.8(3) no
As1 C121 C122 C123 . . . . -172.8(4) no
As1 C121 C126 C125 . . . . 172.8(4) no
As1 C131 C132 C133 . . . . 176.1(3) no
As1 C131 C136 C135 . . . . -175.9(3) no
As2 Pt1 Pt1 As2 . 2_656 . 2_656 180.0000 no
As2 Pt1 Pt1 C1 . 2_656 . . 139.6(5) no
As2 Pt1 Pt1 C112 . 2_656 . . -91.34(8) no
As2 Pt1 Pt1 C212 . 2_656 . . -5.27(7) no
As2 Pt1 As1 C111 . 2_656 . . 82.6(1) no
As2 Pt1 As1 C121 . 2_656 . . -40.5(2) no
As2 Pt1 As1 C131 . 2_656 . . -157.0(1) no
As2 Pt1 C1 N1 . 2_656 2_656 2_656 -6(9) no
As2 Pt1 C112 C111 . 2_656 2_656 2_656 -72.4(3) no
As2 Pt1 C112 C113 . 2_656 2_656 2_656 103.8(2) no
As2 Pt1 C212 C211 . 2_656 2_656 2_656 -117.3(6) no
As2 Pt1 C212 C213 . 2_656 2_656 2_656 62.6(7) no
As2 C211 C212 C213 . . . . 177.3(2) no
As2 C211 C216 C215 . . . . -179.8(3) no
As2 C221 C222 C223 . . . . 176.2(3) no
As2 C221 C226 C225 . . . . -176.4(4) no
As2 C231 C232 C233 . . . . -172.9(3) no
As2 C231 C236 C235 . . . . 173.5(3) no
N1 C1 Pt1 C112 . . . . -83(9) no
N1 C1 Pt1 C212 . . . . -168(9) no
C1 Pt1 Pt1 C1 . . 2_656 2_656 180.0000 no
C1 Pt1 Pt1 C112 . . 2_656 2_656 50.9(5) no
C1 Pt1 Pt1 C212 . . 2_656 2_656 -35.1(5) no
C1 Pt1 As1 C111 . . 2_656 2_656 -168.7(2) no
C1 Pt1 As1 C121 . . 2_656 2_656 -45.6(2) no
C1 Pt1 As1 C131 . . 2_656 2_656 70.8(2) no
C1 Pt1 As2 C211 . . 2_656 2_656 168.0(1) no
C1 Pt1 As2 C221 . . 2_656 2_656 47.2(2) no
C1 Pt1 As2 C231 . . 2_656 2_656 -70.2(1) no
C1 Pt1 C112 C111 . . . . 158.8(3) no
C1 Pt1 C112 C113 . . . . -17.4(3) no
C1 Pt1 C212 C211 . . . . -168.1(3) no
C1 Pt1 C212 C213 . . . . 12.1(2) no
C2 Cl2 Cl21 C21 . . . . 7(2) no
C2 Cl3 Cl31 C21 . . . . -6(2) no
C2 Cl21 Cl2 C21 . . . . -7(2) no
C2 Cl31 Cl3 C21 . . . . 6(2) no
C111 As1 Pt1 C112 . . 2_656 2_656 -110.2(8) no
C111 As1 Pt1 C212 . . 2_656 2_656 -99.1(1) no
C111 As1 C121 C122 . . . . 174.9(3) no
C111 As1 C121 C126 . . . . -0.4(4) no
C111 As1 C131 C132 . . . . -178.3(2) no
C111 As1 C131 C136 . . . . 0.2(3) no
C111 C112 Pt1 C212 . . . . -109.1(3) no
C111 C112 C113 C114 . . . . -4.6(5) no
C111 C116 C115 C114 . . . . -0.6(6) no
C112 Pt1 Pt1 C112 . . 2_656 2_656 -180.0000 no
C112 Pt1 Pt1 C212 . . 2_656 2_656 93.9(1) no
C112 Pt1 As1 C121 . . 2_656 2_656 -126.7(8) no
C112 Pt1 As1 C131 . . 2_656 2_656 -10.3(8) no
C112 Pt1 As2 C211 . . 2_656 2_656 -101.4(1) no
C112 Pt1 As2 C221 . . 2_656 2_656 137.8(2) no
C112 Pt1 As2 C231 . . 2_656 2_656 20.4(1) no
C112 Pt1 C212 C211 . . . . 101.5(3) no
C112 Pt1 C212 C213 . . . . -78.3(2) no
C112 C111 As1 C121 . . . . 127.5(3) no
C112 C111 As1 C131 . . . . -130.0(3) no
C112 C111 C116 C115 . . . . -3.6(6) no
C112 C113 C114 C115 . . . . 0.7(6) no
C112 C113 C114 C117 . . . . -178.2(4) no
C113 C112 Pt1 C212 . . . . 74.7(3) no
C113 C112 C111 C116 . . . . 6.0(5) no
C113 C114 C115 C116 . . . . 2.0(6) no
C116 C111 As1 C121 . . . . -48.9(4) no
C116 C111 As1 C131 . . . . 53.6(3) no
C116 C115 C114 C117 . . . . -179.1(4) no
C121 As1 Pt1 C212 . . 2_656 2_656 137.8(2) no
C121 As1 C131 C132 . . . . -71.3(3) no
C121 As1 C131 C136 . . . . 107.3(3) no
C121 C122 C123 C124 . . . . -0.4(8) no
C121 C126 C125 C124 . . . . 0.1(7) no
C122 C121 As1 C131 . . . . 66.0(3) no
C122 C121 C126 C125 . . . . -2.6(6) no
C122 C123 C124 C125 . . . . -2.1(8) no
C123 C122 C121 C126 . . . . 2.7(6) no
C123 C124 C125 C126 . . . . 2.2(8) no
C126 C121 As1 C131 . . . . -109.3(4) no
C131 As1 Pt1 C212 . . 2_656 2_656 21.4(1) no
C131 C132 C133 C134 . . . . 1.1(6) no
C131 C136 C135 C134 . . . . -1.4(5) no
C132 C131 C136 C135 . . . . 2.6(5) no
C132 C133 C134 C135 . . . . 0.1(6) no
C133 C132 C131 C136 . . . . -2.4(5) no
C133 C134 C135 C136 . . . . 0.0(6) no
C211 As2 Pt1 C212 . . 2_656 2_656 117.1(6) no
C211 As2 C221 C222 . . . . -149.9(4) no
C211 As2 C221 C226 . . . . 28.6(4) no
C211 As2 C231 C232 . . . . -175.0(2) no
C211 As2 C231 C236 . . . . 10.3(3) no
C211 C212 C213 C214 . . . . 2.6(5) no
C211 C216 C215 C214 . . . . 2.3(5) no
C212 Pt1 Pt1 C212 . . 2_656 2_656 -180.0000 no
C212 Pt1 As2 C221 . . 2_656 2_656 122.1(6) no
C212 Pt1 As2 C231 . . 2_656 2_656 4.7(6) no
C212 C211 As2 C221 . . . . -134.4(3) no
C212 C211 As2 C231 . . . . 123.2(3) no
C212 C211 C216 C215 . . . . -1.1(5) no
C212 C213 C214 C215 . . . . -1.5(5) no
C212 C213 C214 C217 . . . . 177.3(3) no
C213 C212 C211 C216 . . . . -1.3(5) no
C213 C214 C215 C216 . . . . -1.1(5) no
C216 C211 As2 C221 . . . . 44.3(3) no
C216 C211 As2 C231 . . . . -58.1(3) no
C216 C215 C214 C217 . . . . -179.8(4) no
C221 As2 C231 C232 . . . . 79.3(3) no
C221 As2 C231 C236 . . . . -95.4(3) no
C221 C222 C223 C224 . . . . 0.9(7) no
C221 C226 C225 C224 . . . . -0.4(7) no
C222 C221 As2 C231 . . . . -40.8(4) no
C222 C221 C226 C225 . . . . 2.1(7) no
C222 C223 C224 C225 . . . . 0.9(7) no
C223 C222 C221 C226 . . . . -2.3(7) no
C223 C224 C225 C226 . . . . -1.1(7) no
C226 C221 As2 C231 . . . . 137.7(4) no
C231 C232 C233 C234 . . . . -1.0(5) no
C231 C236 C235 C234 . . . . -0.3(6) no
C232 C231 C236 C235 . . . . -1.1(5) no
C232 C233 C234 C235 . . . . -0.4(7) no
C233 C232 C231 C236 . . . . 1.8(5) no
C233 C234 C235 C236 . . . . 1.1(7) no
