#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/21/4312126.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_4312126
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         ' C76 H64 As4 Br2 Pt2, 4(C H2 Cl2) '
_chemical_formula_sum            'C80 H72 As4 Br2 Cl8 Pt2'
_chemical_formula_weight         2166.62
_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             02-03-05
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2002-05-03 - Report on C80 H72 As4 Br2 Cl8 Pt2
             by Anthony C. Willis
             for  Steven Priver and Martin Bennett

2001-05-06 - passes checkcif tests with minor warnings  

;
_cell_angle_alpha                97.4468(5)
_cell_angle_beta                 98.2516(6)
_cell_angle_gamma                115.0814(4)
_cell_formula_units_Z            1
_cell_length_a                   12.5730(1)
_cell_length_b                   12.7721(1)
_cell_length_c                   13.5518(1)
_cell_measurement_reflns_used    40895
_cell_measurement_temperature    200
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1906.05(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.039
_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       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            55973
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         4.10
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.761
_exptl_absorpt_correction_T_max  0.383
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' red  '
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.05
_refine_diff_density_min         -3.28
_refine_ls_extinction_coef       156.1(75)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0567
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         9053
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.002256
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979, 
 1.42    0.000674   0.926    
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0400
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                9053
_reflns_number_total             11150
_reflns_threshold_expression     >3.00σ(I)
_cod_data_source_file            ic0498790si20040130_085008_4.cif
_cod_data_source_block           complex6
_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        ' C80 H72 As4 Br2 Cl8 Pt2 '
_cod_database_code               4312126
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 0.535793(12) 0.107335(12) 0.47211(1) 0.0183 1.0000 Uani
Br1 br 0.65332(4) 0.32292(4) 0.44753(4) 0.0385 1.0000 Uani
As1 as 0.40458(3) -0.19853(3) 0.34365(3) 0.0227 1.0000 Uani
As2 as 0.27557(3) -0.09689(3) 0.54525(3) 0.0222 1.0000 Uani
Cl2 cl 0.7026(3) 0.4216(2) 0.0298(2) 0.0927 1.0000 Uani
Cl3 cl 0.7859(3) 0.6511(2) -0.0178(3) 0.1029 1.0000 Uani
Cl4 cl 0.0398(2) -0.1168(2) 0.12236(16) 0.0746 1.0000 Uani
Cl5 cl 0.1589(3) 0.1375(3) 0.1502(3) 0.1120 1.0000 Uani
C1 c 0.709(1) 0.4978(8) -0.0649(6) 0.0835 1.0000 Uani
C2 c 0.1388(9) 0.0164(9) 0.2055(7) 0.0876 1.0000 Uani
C111 c 0.4316(4) -0.0786(3) 0.2651(3) 0.0276 1.0000 Uani
C112 c 0.4693(3) 0.0370(3) 0.3147(3) 0.0253 1.0000 Uani
C113 c 0.4678(4) 0.1168(4) 0.2520(3) 0.0309 1.0000 Uani
C114 c 0.4412(4) 0.0858(5) 0.1459(3) 0.0376 1.0000 Uani
C115 c 0.4120(5) -0.0284(5) 0.0991(3) 0.0387 1.0000 Uani
C116 c 0.4049(5) -0.1114(4) 0.1580(3) 0.0374 1.0000 Uani
C117 c 0.4470(7) 0.1767(6) 0.0823(4) 0.0544 1.0000 Uani
C121 c 0.2423(4) -0.3213(4) 0.2747(3) 0.0315 1.0000 Uani
C122 c 0.1987(5) -0.4331(5) 0.2995(4) 0.0443 1.0000 Uani
C123 c 0.0874(5) -0.5247(5) 0.2440(5) 0.0548 1.0000 Uani
C124 c 0.0216(5) -0.5045(6) 0.1649(5) 0.0552 1.0000 Uani
C125 c 0.0626(5) -0.3941(6) 0.1415(5) 0.0535 1.0000 Uani
C126 c 0.1715(4) -0.3033(5) 0.1969(4) 0.0415 1.0000 Uani
C131 c 0.4947(4) -0.2818(4) 0.3000(3) 0.0330 1.0000 Uani
C132 c 0.4898(5) -0.3780(5) 0.3420(4) 0.0432 1.0000 Uani
C133 c 0.5465(6) -0.4435(6) 0.3072(5) 0.0570 1.0000 Uani
C134 c 0.6077(7) -0.4133(7) 0.2302(6) 0.0635 1.0000 Uani
C135 c 0.6160(7) -0.3169(8) 0.1898(5) 0.0660 1.0000 Uani
C136 c 0.5595(5) -0.2511(5) 0.2242(4) 0.0459 1.0000 Uani
C211 c 0.2724(4) 0.0384(4) 0.5009(3) 0.0281 1.0000 Uani
C212 c 0.3728(3) 0.1168(3) 0.4705(3) 0.0238 1.0000 Uani
C213 c 0.3617(4) 0.2114(4) 0.4350(4) 0.0325 1.0000 Uani
C214 c 0.2610(4) 0.2317(4) 0.4345(4) 0.0382 1.0000 Uani
C215 c 0.1644(4) 0.1523(5) 0.4665(5) 0.0406 1.0000 Uani
C216 c 0.1697(4) 0.0555(4) 0.4993(4) 0.0361 1.0000 Uani
C217 c 0.2592(6) 0.3388(6) 0.3995(6) 0.0555 1.0000 Uani
C221 c 0.1176(3) -0.2225(4) 0.4730(3) 0.0279 1.0000 Uani
C222 c 0.0570(4) -0.3181(4) 0.5167(4) 0.0344 1.0000 Uani
C223 c -0.0583(4) -0.4049(4) 0.4670(5) 0.0408 1.0000 Uani
C224 c -0.1121(4) -0.3980(5) 0.3742(5) 0.0491 1.0000 Uani
C225 c -0.0512(5) -0.3028(6) 0.3290(5) 0.0517 1.0000 Uani
C226 c 0.0619(4) -0.2172(5) 0.3785(4) 0.0399 1.0000 Uani
C231 c 0.2455(4) -0.0879(4) 0.6831(3) 0.0335 1.0000 Uani
C232 c 0.2534(4) -0.1699(5) 0.7387(4) 0.0404 1.0000 Uani
C233 c 0.2213(6) -0.1720(7) 0.8334(4) 0.0548 1.0000 Uani
C234 c 0.1804(6) -0.0931(8) 0.8716(5) 0.0644 1.0000 Uani
C235 c 0.1747(6) -0.0108(8) 0.8173(5) 0.0630 1.0000 Uani
C236 c 0.2069(5) -0.0063(6) 0.7231(4) 0.0473 1.0000 Uani
H11 h 0.751(1) 0.4749(8) -0.1144(6) 0.0882 1.0000 Uiso
H12 h 0.625(1) 0.4766(8) -0.1007(6) 0.0882 1.0000 Uiso
H21 h 0.2185(9) 0.0165(9) 0.2256(7) 0.0917 1.0000 Uiso
H22 h 0.1059(9) 0.0238(9) 0.2676(7) 0.0917 1.0000 Uiso
H1131 h 0.4867(4) 0.1991(4) 0.2852(3) 0.0369 1.0000 Uiso
H1151 h 0.3960(5) -0.0513(5) 0.0231(3) 0.0454 1.0000 Uiso
H1161 h 0.3807(5) -0.1950(4) 0.1241(3) 0.0425 1.0000 Uiso
H1171 h 0.4252(7) 0.1388(6) 0.0082(4) 0.0634 1.0000 Uiso
H1172 h 0.5305(7) 0.2432(6) 0.0995(4) 0.0634 1.0000 Uiso
H1173 h 0.3892(7) 0.2082(6) 0.0973(4) 0.0634 1.0000 Uiso
H1221 h 0.2467(5) -0.4477(5) 0.3568(4) 0.0466 1.0000 Uiso
H1231 h 0.0560(5) -0.6044(5) 0.2618(5) 0.0533 1.0000 Uiso
H1241 h -0.0565(5) -0.5704(6) 0.1242(5) 0.0548 1.0000 Uiso
H1251 h 0.0139(5) -0.3797(6) 0.0846(5) 0.0578 1.0000 Uiso
H1261 h 0.1997(4) -0.2230(5) 0.1805(4) 0.0465 1.0000 Uiso
H1321 h 0.4451(5) -0.3997(5) 0.3975(4) 0.0559 1.0000 Uiso
H1331 h 0.5432(6) -0.5119(6) 0.3375(5) 0.0737 1.0000 Uiso
H1341 h 0.6464(7) -0.4618(7) 0.2034(6) 0.0797 1.0000 Uiso
H1351 h 0.6627(7) -0.2945(8) 0.1357(5) 0.0841 1.0000 Uiso
H1361 h 0.5654(5) -0.1816(5) 0.1946(4) 0.0553 1.0000 Uiso
H2131 h 0.4297(4) 0.2669(4) 0.4087(4) 0.0401 1.0000 Uiso
H2151 h 0.0908(4) 0.1645(5) 0.4661(5) 0.0544 1.0000 Uiso
H2161 h 0.0995(4) -0.0022(4) 0.5219(4) 0.0478 1.0000 Uiso
H2171 h 0.1809(6) 0.3397(6) 0.4041(6) 0.0773 1.0000 Uiso
H2172 h 0.3269(6) 0.4124(6) 0.4441(6) 0.0773 1.0000 Uiso
H2173 h 0.2684(6) 0.3351(6) 0.3273(6) 0.0773 1.0000 Uiso
H2221 h 0.0964(4) -0.3243(4) 0.5837(4) 0.0407 1.0000 Uiso
H2231 h -0.1018(4) -0.4725(4) 0.4992(5) 0.0470 1.0000 Uiso
H2241 h -0.1945(4) -0.4605(5) 0.3387(5) 0.0510 1.0000 Uiso
H2251 h -0.0900(5) -0.2975(6) 0.2613(5) 0.0571 1.0000 Uiso
H2261 h 0.1052(4) -0.1498(5) 0.3460(4) 0.0469 1.0000 Uiso
H2321 h 0.2820(4) -0.2273(5) 0.7109(4) 0.0464 1.0000 Uiso
H2331 h 0.2277(6) -0.2303(7) 0.8736(4) 0.0618 1.0000 Uiso
H2341 h 0.1552(6) -0.0960(8) 0.9383(5) 0.0760 1.0000 Uiso
H2351 h 0.1470(6) 0.0469(8) 0.8460(5) 0.0784 1.0000 Uiso
H2361 h 0.2025(5) 0.0540(6) 0.6846(4) 0.0588 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
'Br  ' -0.3740 2.4560 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851
41.4328 2.9557 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
'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 0.100
-1 0 0 0.080
0 1 0 0.100
0 -1 0 0.150
0 0 1 0.120
0 0 -1 0.130
1 -1 0 0.120
-1 1 0 0.080
1 1 -3 0.150
-1 -1 3 0.170
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 . Br1 . 166.149(14) yes
Pt1 2_656 Pt1 . As1 2_656 87.056(11) yes
Br1 . Pt1 . As1 2_656 85.166(15) yes
Pt1 2_656 Pt1 . As2 2_656 86.618(11) yes
Br1 . Pt1 . As2 2_656 83.124(15) yes
As1 2_656 Pt1 . As2 2_656 97.885(13) yes
Pt1 2_656 Pt1 . C112 . 95.63(11) yes
Br1 . Pt1 . C112 . 93.4(1) yes
As1 2_656 Pt1 . C112 . 173.15(11) yes
As2 2_656 Pt1 . C112 . 88.6(1) yes
Pt1 2_656 Pt1 . C212 . 96.4(1) yes
Br1 . Pt1 . C212 . 94.7(1) yes
As1 2_656 Pt1 . C212 . 87.5(1) yes
As2 2_656 Pt1 . C212 . 173.95(11) yes
C112 . Pt1 . C212 . 85.90(15) yes
Pt1 2_656 As1 . C111 . 109.91(12) yes
Pt1 2_656 As1 . C121 . 123.80(13) yes
C111 . As1 . C121 . 102.97(18) yes
Pt1 2_656 As1 . C131 . 114.41(13) yes
C111 . As1 . C131 . 105.86(19) yes
C121 . As1 . C131 . 97.93(18) yes
Pt1 2_656 As2 . C211 . 110.71(12) yes
Pt1 2_656 As2 . C221 . 122.09(12) yes
C211 . As2 . C221 . 101.73(18) yes
Pt1 2_656 As2 . C231 . 115.74(13) yes
C211 . As2 . C231 . 106.47(19) yes
C221 . As2 . C231 . 98.11(18) yes
Cl2 . C1 . Cl3 . 112.0(5) yes
Cl2 . C1 . H11 . 108.8(4) no
Cl3 . C1 . H11 . 108.8(4) no
Cl2 . C1 . H12 . 108.8(4) no
Cl3 . C1 . H12 . 108.8(4) no
H11 . C1 . H12 . 109.467 no
Cl4 . C2 . Cl5 . 112.0(5) yes
Cl4 . C2 . H21 . 108.8(4) no
Cl5 . C2 . H21 . 108.8(4) no
Cl4 . C2 . H22 . 108.8(4) no
Cl5 . C2 . H22 . 108.8(4) no
H21 . C2 . H22 . 109.467 no
As1 . C111 . C112 . 119.2(3) yes
As1 . C111 . C116 . 119.2(3) yes
C112 . C111 . C116 . 121.4(4) yes
Pt1 . C112 . C111 . 126.8(3) yes
Pt1 . C112 . C113 . 116.9(3) yes
C111 . C112 . C113 . 116.3(4) yes
C112 . C113 . C114 . 122.8(4) yes
C112 . C113 . H1131 . 118.6(2) no
C114 . C113 . H1131 . 118.6(3) no
C113 . C114 . C115 . 119.1(4) yes
C113 . C114 . C117 . 120.7(5) yes
C115 . C114 . C117 . 120.2(4) yes
C114 . C115 . C116 . 119.7(4) yes
C114 . C115 . H1151 . 120.2(3) no
C116 . C115 . H1151 . 120.2(3) no
C111 . C116 . C115 . 120.4(4) yes
C111 . C116 . H1161 . 119.8(3) no
C115 . C116 . H1161 . 119.8(3) no
C114 . C117 . H1171 . 109.5(3) no
C114 . C117 . H1172 . 109.5(3) no
H1171 . C117 . H1172 . 109.476 no
C114 . C117 . H1173 . 109.5(3) no
H1171 . C117 . H1173 . 109.476 no
H1172 . C117 . H1173 . 109.476 no
As1 . C121 . C122 . 119.7(4) yes
As1 . C121 . C126 . 121.7(4) yes
C122 . C121 . C126 . 118.4(4) yes
C121 . C122 . C123 . 120.0(5) yes
C121 . C122 . H1221 . 120.0(3) no
C123 . C122 . H1221 . 120.0(4) no
C122 . C123 . C124 . 119.9(5) yes
C122 . C123 . H1231 . 120.1(4) no
C124 . C123 . H1231 . 120.1(3) no
C123 . C124 . C125 . 120.5(5) yes
C123 . C124 . H1241 . 119.8(3) no
C125 . C124 . H1241 . 119.8(3) no
C124 . C125 . C126 . 119.8(5) yes
C124 . C125 . H1251 . 120.1(3) no
C126 . C125 . H1251 . 120.1(4) no
C121 . C126 . C125 . 121.4(5) yes
C121 . C126 . H1261 . 119.3(3) no
C125 . C126 . H1261 . 119.3(4) no
As1 . C131 . C132 . 119.5(4) yes
As1 . C131 . C136 . 121.4(4) yes
C132 . C131 . C136 . 119.1(4) yes
C131 . C132 . C133 . 120.4(6) yes
C131 . C132 . H1321 . 119.8(3) no
C133 . C132 . H1321 . 119.8(4) no
C132 . C133 . C134 . 119.4(6) yes
C132 . C133 . H1331 . 120.3(4) no
C134 . C133 . H1331 . 120.3(4) no
C133 . C134 . C135 . 120.8(5) yes
C133 . C134 . H1341 . 119.6(4) no
C135 . C134 . H1341 . 119.6(4) no
C134 . C135 . C136 . 120.1(6) yes
C134 . C135 . H1351 . 119.9(4) no
C136 . C135 . H1351 . 119.9(4) no
C131 . C136 . C135 . 120.1(6) yes
C131 . C136 . H1361 . 119.9(3) no
C135 . C136 . H1361 . 119.9(4) no
As2 . C211 . C212 . 119.0(3) yes
As2 . C211 . C216 . 119.1(3) yes
C212 . C211 . C216 . 121.9(4) yes
Pt1 . C212 . C211 . 126.8(3) yes
Pt1 . C212 . C213 . 117.6(3) yes
C211 . C212 . C213 . 115.6(3) yes
C212 . C213 . C214 . 123.6(4) yes
C212 . C213 . H2131 . 118.2(2) no
C214 . C213 . H2131 . 118.2(3) no
C213 . C214 . C215 . 118.6(4) yes
C213 . C214 . C217 . 120.0(4) yes
C215 . C214 . C217 . 121.4(4) yes
C214 . C215 . C216 . 119.8(4) yes
C214 . C215 . H2151 . 120.1(3) no
C216 . C215 . H2151 . 120.1(3) no
C211 . C216 . C215 . 120.4(4) yes
C211 . C216 . H2161 . 119.8(2) no
C215 . C216 . H2161 . 119.8(3) no
C214 . C217 . H2171 . 109.5(3) no
C214 . C217 . H2172 . 109.5(4) no
H2171 . C217 . H2172 . 109.476 no
C214 . C217 . H2173 . 109.5(4) no
H2171 . C217 . H2173 . 109.476 no
H2172 . C217 . H2173 . 109.476 no
As2 . C221 . C222 . 120.3(3) yes
As2 . C221 . C226 . 120.8(3) yes
C222 . C221 . C226 . 118.8(4) yes
C221 . C222 . C223 . 120.2(5) yes
C221 . C222 . H2221 . 119.9(3) no
C223 . C222 . H2221 . 119.9(3) no
C222 . C223 . C224 . 120.2(5) yes
C222 . C223 . H2231 . 119.9(3) no
C224 . C223 . H2231 . 119.9(3) no
C223 . C224 . C225 . 120.0(5) yes
C223 . C224 . H2241 . 120.0(3) no
C225 . C224 . H2241 . 120.0(3) no
C224 . C225 . C226 . 119.6(5) yes
C224 . C225 . H2251 . 120.2(3) no
C226 . C225 . H2251 . 120.2(3) no
C221 . C226 . C225 . 121.2(5) yes
C221 . C226 . H2261 . 119.4(3) no
C225 . C226 . H2261 . 119.4(3) no
As2 . C231 . C232 . 119.2(4) yes
As2 . C231 . C236 . 120.8(4) yes
C232 . C231 . C236 . 119.8(5) yes
C231 . C232 . C233 . 120.1(5) yes
C231 . C232 . H2321 . 120.0(3) no
C233 . C232 . H2321 . 120.0(4) no
C232 . C233 . C234 . 119.9(6) yes
C232 . C233 . H2331 . 120.0(4) no
C234 . C233 . H2331 . 120.0(4) no
C233 . C234 . C235 . 119.8(5) yes
C233 . C234 . H2341 . 120.1(4) no
C235 . C234 . H2341 . 120.1(4) no
C234 . C235 . C236 . 121.4(6) yes
C234 . C235 . H2351 . 119.3(4) no
C236 . C235 . H2351 . 119.3(4) no
C231 . C236 . C235 . 119.0(6) yes
C231 . C236 . H2361 . 120.5(3) no
C235 . C236 . H2361 . 120.5(4) 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 2.7457(3) yes
Pt1 . Br1 . 2.6087(5) yes
Pt1 . As1 2_656 2.4741(4) yes
Pt1 . As2 2_656 2.4736(4) yes
Pt1 . C112 . 2.101(4) yes
Pt1 . C212 . 2.100(4) yes
As1 . C111 . 1.918(4) yes
As1 . C121 . 1.964(4) yes
As1 . C131 . 1.954(4) yes
As2 . C211 . 1.915(4) yes
As2 . C221 . 1.952(4) yes
As2 . C231 . 1.957(4) yes
Cl2 . C1 . 1.70(1) yes
Cl3 . C1 . 1.752(9) yes
Cl4 . C2 . 1.74(1) yes
Cl5 . C2 . 1.745(9) yes
C1 . H11 . 1.000 no
C1 . H12 . 1.000 no
C2 . H21 . 1.000 no
C2 . H22 . 1.000 no
C111 . C112 . 1.384(5) yes
C111 . C116 . 1.406(6) yes
C112 . C113 . 1.414(5) yes
C113 . C114 . 1.391(6) yes
C113 . H1131 . 1.000 no
C114 . C115 . 1.379(7) yes
C114 . C117 . 1.518(7) yes
C115 . C116 . 1.389(7) 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 . 1.403(7) yes
C121 . C126 . 1.387(7) yes
C122 . C123 . 1.405(7) yes
C122 . H1221 . 1.000 no
C123 . C124 . 1.377(9) yes
C123 . H1231 . 1.000 no
C124 . C125 . 1.379(9) yes
C124 . H1241 . 1.000 no
C125 . C126 . 1.384(7) yes
C125 . H1251 . 1.000 no
C126 . H1261 . 1.000 no
C131 . C132 . 1.402(7) yes
C131 . C136 . 1.395(7) yes
C132 . C133 . 1.390(7) yes
C132 . H1321 . 1.000 no
C133 . C134 . 1.383(11) yes
C133 . H1331 . 1.000 no
C134 . C135 . 1.381(12) yes
C134 . H1341 . 1.000 no
C135 . C136 . 1.388(8) yes
C135 . H1351 . 1.000 no
C136 . H1361 . 1.000 no
C211 . C212 . 1.397(5) yes
C211 . C216 . 1.396(5) yes
C212 . C213 . 1.408(5) yes
C213 . C214 . 1.395(6) yes
C213 . H2131 . 1.000 no
C214 . C215 . 1.384(7) yes
C214 . C217 . 1.513(7) yes
C215 . C216 . 1.392(6) 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 . 1.396(6) yes
C221 . C226 . 1.393(6) yes
C222 . C223 . 1.396(6) yes
C222 . H2221 . 1.000 no
C223 . C224 . 1.373(8) yes
C223 . H2231 . 1.000 no
C224 . C225 . 1.405(9) yes
C224 . H2241 . 1.000 no
C225 . C226 . 1.373(7) yes
C225 . H2251 . 1.000 no
C226 . H2261 . 1.000 no
C231 . C232 . 1.396(7) yes
C231 . C236 . 1.404(7) yes
C232 . C233 . 1.400(7) yes
C232 . H2321 . 1.000 no
C233 . C234 . 1.388(11) yes
C233 . H2331 . 1.000 no
C234 . C235 . 1.379(12) yes
C234 . H2341 . 1.000 no
C235 . C236 . 1.393(8) yes
C235 . H2351 . 1.000 no
C236 . H2361 . 1.000 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
Pt(1 Pt1 As1 C111 . 2_656 . . -2.5(2) no
Pt1 Pt1 As1 C121 . 2_656 . . -124.5(2) no
Pt1 Pt1 As1 C131 . 2_656 . . 116.4(1) no
Pt1 Pt1 As2 C211 . 2_656 . . 5.3(1) no
Pt1 Pt1 As2 C221 . 2_656 . . 124.9(2) no
Pt1 Pt1 As2 C231 . 2_656 . . -115.9(1) no
Pt1 Pt1 C112 C111 . 2_656 2_656 2_656 13.3(4) no
Pt1 Pt1 C112 C113 . 2_656 2_656 2_656 -169.8(3) 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(3) no
Pt1 As1 C111 C112 . 2_656 2_656 2_656 5.0(4) no
Pt1 As1 C111 C116 . 2_656 2_656 2_656 -179.2(4) no
Pt1 As1 C121 C122 . 2_656 2_656 2_656 66.0(5) no
Pt1 As1 C121 C126 . 2_656 2_656 2_656 -118.1(4) no
Pt1 As1 C131 C132 . 2_656 2_656 2_656 -60.7(3) no
Pt1 As1 C131 C136 . 2_656 2_656 2_656 122.3(3) no
Pt1 As2 C211 C212 . 2_656 2_656 2_656 3.4(3) no
Pt1 As2 C211 C216 . 2_656 2_656 2_656 -176.2(3) no
Pt1 As2 C221 C222 . 2_656 2_656 2_656 -88.3(4) no
Pt1 As2 C221 C226 . 2_656 2_656 2_656 93.3(5) no
Pt1 As2 C231 C232 . 2_656 2_656 2_656 50.7(3) no
Pt1 As2 C231 C236 . 2_656 2_656 2_656 -134.4(3) no
Pt1 C112 C111 As1 . . . . 13.5(6) no
Pt1 C112 C111 C116 . . . . -170.9(4) no
Pt1 C112 C113 C114 . . . . 171.3(4) no
Pt1 C212 C211 As2 . . . . -2.3(5) no
Pt1 C212 C211 C216 . . . . 178.1(3) no
Pt1 C212 C213 C214 . . . . -176.7(4) no
Br(1 Pt1 Pt1 Br(1 . . 2_656 2_656 180.00 no
Br(1 Pt1 Pt1 As1 . . 2_656 . -124.15(7) no
Br(1 Pt1 Pt1 As2 . . 2_656 . 137.77(7) no
Br(1 Pt1 Pt1 C112 . . 2_656 2_656 49.5(1) no
Br(1 Pt1 Pt1 C212 . . 2_656 2_656 -37.0(1) no
Br(1 Pt1 As1 C111 . . 2_656 2_656 -166.0(2) no
Br(1 Pt1 As1 C121 . . 2_656 2_656 -44.0(2) no
Br(1 Pt1 As1 C131 . . 2_656 2_656 75.1(1) no
Br(1 Pt1 As2 C211 . . 2_656 2_656 165.4(1) no
Br(1 Pt1 As2 C221 . . 2_656 2_656 45.8(2) no
Br(1 Pt1 As2 C231 . . 2_656 2_656 -73.4(1) no
Br(1 Pt1 C112 C111 . . . . 156.2(4) no
Br(1 Pt1 C112 C113 . . . . -20.7(3) no
Br(1 Pt1 C212 C211 . . . . -165.8(3) no
Br(1 Pt1 C212 C213 . . . . 14.4(3) no
As1 Pt1 Pt1 As1 . 2_656 . 2_656 -180.00 no
As1 Pt1 Pt1 As2 . 2_656 . 2_656 -81.92(1) no
As1 Pt1 Pt1 C112 . 2_656 . . 6.3(1) no
As1 Pt1 Pt1 C212 . 2_656 . . 92.8(1) no
As1 Pt1 As2 C211 . 2_656 . . -81.3(1) no
As1 Pt1 As2 C221 . 2_656 . . 38.3(2) no
As1 Pt1 As2 C231 . 2_656 . . 157.5(1) no
As1 Pt1 C112 C111 . 2_656 2_656 2_656 126.2(8) no
As1 Pt1 C112 C113 . 2_656 2_656 2_656 -56.9(9) no
As1 Pt1 C212 C211 . 2_656 2_656 2_656 80.9(3) no
As1 Pt1 C212 C213 . 2_656 2_656 2_656 -99.3(3) no
As1 C111 C112 C113 . . . . -169.6(3) no
As1 C111 C116 C115 . . . . 173.5(5) no
As1 C121 C122 C123 . . . . -174.1(5) no
As1 C121 C126 C125 . . . . 173.2(5) no
As1 C131 C132 C133 . . . . 175.7(4) no
As1 C131 C136 C135 . . . . -175.6(4) no
As2 Pt1 Pt1 As2 . 2_656 . 2_656 180.00 no
As2 Pt1 Pt1 C112 . 2_656 . . -91.8(1) no
As2 Pt1 Pt1 C212 . 2_656 . . -5.3(1) no
As2 Pt1 As1 C111 . 2_656 . . 83.7(2) no
As2 Pt1 As1 C121 . 2_656 . . -38.4(2) no
As2 Pt1 As1 C131 . 2_656 . . -157.4(1) no
As2 Pt1 C112 C111 . 2_656 2_656 2_656 -73.2(4) no
As2 Pt1 C112 C113 . 2_656 2_656 2_656 103.7(3) no
As2 Pt1 C212 C211 . 2_656 2_656 2_656 -125.3(8) no
As2 Pt1 C212 C213 . 2_656 2_656 2_656 55(1) no
As2 C211 C212 C213 . . . . 177.5(3) no
As2 C211 C216 C215 . . . . -179.4(4) no
As2 C221 C222 C223 . . . . 177.0(4) no
As2 C221 C226 C225 . . . . -177.4(5) no
As2 C231 C232 C233 . . . . -174.0(4) no
As2 C231 C236 C235 . . . . 173.5(4) no
C111 As1 Pt1 C112 . . 2_656 2_656 -115.8(8) no
C111 As1 Pt1 C212 . . 2_656 2_656 -99.0(2) no
C111 As1 C121 C122 . . . . 168.9(5) no
C111 As1 C121 C126 . . . . -7.0(5) no
C111 As1 C131 C132 . . . . -178.1(3) no
C111 As1 C131 C136 . . . . -1.2(4) no
C111 C112 Pt1 C212 . . . . -109.3(4) no
C111 C112 C113 C114 . . . . -5.9(7) no
C111 C116 C115 C114 . . . . -2.3(9) no
C112 Pt1 Pt1 C112 . . 2_656 2_656 -180.00 no
C112 Pt1 Pt1 C212 . . 2_656 2_656 93.5(2) no
C112 Pt1 As1 C121 . . 2_656 2_656 -122.1(8) no
C112 Pt1 As1 C131 . . 2_656 2_656 -3.1(8) no
C112 Pt1 As2 C211 . . 2_656 2_656 -101.0(2) no
C112 Pt1 As2 C221 . . 2_656 2_656 139.4(2) no
C112 Pt1 As2 C231 . . 2_656 2_656 20.2(2) no
C112 Pt1 C212 C211 . . . . 101.1(3) no
C112 Pt1 C212 C213 . . . . -78.7(3) no
C112 C111 As1 C121 . . . . 128.7(4) no
C112 C111 As1 C131 . . . . -129.0(4) no
C112 C111 C116 C115 . . . . -2.2(9) no
C112 C113 C114 C115 . . . . 1.7(8) no
C112 C113 C114 C117 . . . . -176.9(5) no
C113 C112 Pt1 C212 . . . . 73.8(3) no
C113 C112 C111 C116 . . . . 6.1(7) no
C113 C114 C115 C116 . . . . 2.6(8) no
C116 C111 As1 C121 . . . . -47.1(5) no
C116 C111 As1 C131 . . . . 55.2(5) no
C116 C115 C114 C117 . . . . -178.9(6) no
C121 As1 Pt1 C212 . . 2_656 2_656 139.0(2) no
C121 As1 C131 C132 . . . . -72.1(3) no
C121 As1 C131 C136 . . . . 104.8(3) no
C121 C122 C123 C124 . . . . 0(1) no
C121 C126 C125 C124 . . . . 1(1) no
C122 C121 As1 C131 . . . . 60.5(5) no
C122 C121 C126 C125 . . . . -2.7(9) no
C122 C123 C124 C125 . . . . -2(1) no
C123 C122 C121 C126 . . . . 1.9(9) no
C123 C124 C125 C126 . . . . 1(1) no
C126 C121 As1 C131 . . . . -115.3(5) no
C131 As1 Pt1 C212 . . 2_656 2_656 19.9(2) no
C131 C132 C133 C134 . . . . -0.3(8) no
C131 C136 C135 C134 . . . . 0.3(8) no
C132 C131 C136 C135 . . . . 1.3(7) no
C132 C133 C134 C135 . . . . 1.9(9) no
C133 C132 C131 C136 . . . . -1.4(6) no
C133 C134 C135 C136 . . . . -2.0(9) no
C211 As2 Pt1 C212 . . 2_656 2_656 125.1(9) no
C211 As2 C221 C222 . . . . -147.8(4) no
C211 As2 C221 C226 . . . . 30.5(5) no
C211 As2 C231 C232 . . . . -174.3(3) no
C211 As2 C231 C236 . . . . 10.9(4) no
C211 C212 C213 C214 . . . . 3.4(6) no
C211 C216 C215 C214 . . . . 0.5(8) no
C212 Pt1 Pt1 C212 . . 2_656 2_656 -180.00 no
C212 Pt1 As2 C221 . . 2_656 2_656 115.3(9) no
C212 Pt1 As2 C231 . . 2_656 2_656 -3.9(9) no
C212 C211 As2 C221 . . . . -134.6(3) no
C212 C211 As2 C231 . . . . 123.2(3) no
C212 C211 C216 C215 . . . . 0.3(7) no
C212 C213 C214 C215 . . . . -2.8(7) no
C212 C213 C214 C217 . . . . 177.2(5) no
C213 C212 C211 C216 . . . . -2.1(6) no
C213 C214 C215 C216 . . . . 0.7(8) no
C216 C211 As2 C221 . . . . 45.0(4) no
C216 C211 As2 C231 . . . . -57.2(4) no
C216 C215 C214 C217 . . . . -179.3(5) no
C221 As2 C231 C232 . . . . 80.9(4) no
C221 As2 C231 C236 . . . . -94.0(4) no
C221 C222 C223 C224 . . . . 1.1(9) no
C221 C226 C225 C224 . . . . 0(1) no
C222 C221 As2 C231 . . . . -39.0(5) no
C222 C221 C226 C225 . . . . 1.0(9) no
C222 C223 C224 C225 . . . . 0(1) no
C223 C222 C221 C226 . . . . -1.4(8) no
C223 C224 C225 C226 . . . . 0(1) no
C226 C221 As2 C231 . . . . 139.3(5) no
C231 C232 C233 C234 . . . . 0.6(7) no
C231 C236 C235 C234 . . . . 0.2(8) no
C232 C231 C236 C235 . . . . -1.3(7) no
C232 C233 C234 C235 . . . . -1.8(8) no
C233 C232 C231 C236 . . . . 0.9(6) no
C233 C234 C235 C236 . . . . 1.4(9) no
