#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/21/4312127.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_4312127
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 I2 Pt2, 2(C H2 Cl2) '
_chemical_formula_sum            'C78 H68 As4 Cl4 I2 Pt2'
_chemical_formula_weight         2090.88
_chemical_melting_point          ?
_chemical_name_systematic
;                                                                               
?                                                                               
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             02-11-11
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2002-10-16 - Report on C76 H64 As4 I2 Pt2 
             by A. David Rae  and  Anthony C. Willis
             for  Steven Priver and Martin Bennett

2002-10-16 - passes checkcif tests with minor warnings  
2002-11-13 - invert to match previous compounds
2002-11-15 - checkcif
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6151(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9842(1)
_cell_length_b                   13.0891(1)
_cell_length_c                   39.8723(3)
_cell_measurement_reflns_used    122250
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     7295.35(9)
_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
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 RAELS00 (Rae, 2000) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.09
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12848
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.67
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' black '
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             3992
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.65
_refine_diff_density_min         -1.59
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         10083
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.3
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.0009|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.054
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              47
_reflns_limit_l_min              0
_reflns_number_gt                10083
_reflns_number_total             12843
_reflns_threshold_expression     >3.00σ(I)
_cod_data_source_file            ic0498790si20040130_085008_5.cif
_cod_data_source_block           complex7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
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 21/c 1 '
_cod_original_formula_sum        ' C78 H68 As4 Cl4 I2 Pt2 '
_cod_database_code               4312127
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_refinement_flags
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Pt1 0.63432(2) 0.75992(2) 0.66528(1) 1.0 0.0194(1) . Uani d ?
Pt2 0.73054(2) 0.81728(2) 0.60902(1) 1.0 0.0212(1) . Uani d ?
I1 0.58213(4) 0.70292(5) 0.72934(1) 1.0 0.0344(2) . Uani d ?
I2 0.80685(5) 0.92018(5) 0.55354(1) 1.0 0.0371(2) . Uani d ?
As1 0.5826(1) 0.7718(1) 0.5770(1) 1.0 0.0246(3) . Uani d ?
As2 0.6808(1) 0.9947(1) 0.6225(1) 1.0 0.0250(3) . Uani d ?
As3 0.7678(1) 0.8437(1) 0.6976(1) 1.0 0.0227(3) . Uani d ?
As4 0.7098(1) 0.5910(1) 0.6585(1) 1.0 0.0229(3) . Uani d ?
C111 0.5062(4) 0.6865(4) 0.6045(1) 1.0 0.0260(4) . Uani d ?
C112 0.5180(4) 0.6895(5) 0.6396(1) 1.0 0.026(1) . Uani d ?
C113 0.4456(4) 0.6437(4) 0.6579(1) 1.0 0.029(1) . Uani d ?
C114 0.3654(4) 0.5972(4) 0.6434(1) 1.0 0.034(1) . Uani d ?
C115 0.3552(4) 0.5951(5) 0.6085(2) 1.0 0.035(1) . Uani d ?
C116 0.4257(5) 0.6398(5) 0.5893(1) 1.0 0.030(1) . Uani d ?
C117 0.2903(5) 0.5496(6) 0.6643(2) 1.0 0.041(2) . Uani d ?
C121 0.4773(4) 0.8614(5) 0.5617(1) 1.0 0.029(1) . Uani d ?
C122 0.4661(4) 0.8912(5) 0.5285(1) 1.0 0.037(1) . Uani d ?
C123 0.3867(5) 0.9485(5) 0.5181(1) 1.0 0.047(1) . Uani d ?
C124 0.3192(4) 0.9756(5) 0.5410(2) 1.0 0.050(2) . Uani d ?
C125 0.3297(4) 0.9464(5) 0.5741(2) 1.0 0.047(2) . Uani d ?
C126 0.4090(5) 0.8891(5) 0.5845(1) 1.0 0.036(1) . Uani d ?
C131 0.6101(5) 0.6901(4) 0.5371(1) 1.0 0.029(1) . Uani d ?
C132 0.6511(5) 0.7358(4) 0.5097(2) 1.0 0.035(1) . Uani d ?
C133 0.6775(5) 0.6770(5) 0.4824(1) 1.0 0.047(2) . Uani d ?
C134 0.6627(5) 0.5730(5) 0.4826(1) 1.0 0.051(2) . Uani d ?
C135 0.6221(5) 0.5267(4) 0.5098(2) 1.0 0.044(2) . Uani d ?
C136 0.5956(5) 0.5854(4) 0.5371(1) 1.0 0.034(1) . Uani d ?
C211 0.5742(4) 0.9872(5) 0.6524(1) 1.0 0.027(1) . Uani d ?
C212 0.5484(4) 0.8909(4) 0.6648(2) 1.0 0.027(1) . Uani d ?
C213 0.4625(4) 0.8863(4) 0.6819(1) 1.0 0.030(1) . Uani d ?
C214 0.4037(4) 0.9702(5) 0.6870(1) 1.0 0.036(1) . Uani d ?
C215 0.4307(4) 1.0649(4) 0.6746(2) 1.0 0.039(1) . Uani d ?
C216 0.5158(5) 1.0730(4) 0.6573(2) 1.0 0.033(1) . Uani d ?
C217 0.3127(5) 0.9603(6) 0.7056(2) 1.0 0.044(1) . Uani d ?
C221 0.6329(4) 1.0929(4) 0.5883(2) 1.0 0.029(1) . Uani d ?
C222 0.6952(4) 1.1630(5) 0.5747(2) 1.0 0.039(1) . Uani d ?
C223 0.6607(5) 1.2398(5) 0.5535(2) 1.0 0.048(2) . Uani d ?
C224 0.5642(5) 1.2461(5) 0.5459(2) 1.0 0.046(2) . Uani d ?
C225 0.5016(4) 1.1768(5) 0.5592(2) 1.0 0.043(1) . Uani d ?
C226 0.5360(4) 1.1000(4) 0.5805(2) 1.0 0.035(1) . Uani d ?
C231 0.7778(4) 1.0884(4) 0.6405(2) 1.0 0.030(1) . Uani d ?
C232 0.8728(4) 1.0742(4) 0.6328(2) 1.0 0.037(1) . Uani d ?
C233 0.9402(4) 1.1495(5) 0.6405(2) 1.0 0.050(1) . Uani d ?
C234 0.9122(5) 1.2386(5) 0.6557(2) 1.0 0.054(1) . Uani d ?
C235 0.8179(5) 1.2536(4) 0.6635(2) 1.0 0.046(1) . Uani d ?
C236 0.7504(4) 1.1783(4) 0.6559(2) 1.0 0.035(1) . Uani d ?
C311 0.8776(4) 0.8384(4) 0.6698(1) 1.0 0.026(1) . Uani d ?
C312 0.8638(4) 0.8198(5) 0.6354(2) 1.0 0.027(1) . Uani d ?
C313 0.9465(4) 0.8033(4) 0.6171(1) 1.0 0.034(1) . Uani d ?
C314 1.0385(4) 0.8046(4) 0.6313(2) 1.0 0.043(2) . Uani d ?
C315 1.0505(4) 0.8232(5) 0.6655(2) 1.0 0.044(1) . Uani d ?
C316 0.9700(4) 0.8400(5) 0.6846(1) 1.0 0.034(1) . Uani d ?
C317 1.1242(5) 0.7864(7) 0.6104(2) 1.0 0.059(3) . Uani d ?
C321 0.8099(4) 0.7884(4) 0.7417(1) 1.0 0.026(1) . Uani d ?
C322 0.7688(4) 0.8276(4) 0.7702(1) 1.0 0.029(1) . Uani d ?
C323 0.7919(5) 0.7867(5) 0.8016(1) 1.0 0.037(2) . Uani d ?
C324 0.8559(5) 0.7069(5) 0.8044(1) 1.0 0.043(2) . Uani d ?
C325 0.8971(5) 0.6673(5) 0.7762(2) 1.0 0.042(2) . Uani d ?
C326 0.8741(4) 0.7081(5) 0.7448(1) 1.0 0.033(1) . Uani d ?
C331 0.7582(4) 0.9841(4) 0.7136(2) 1.0 0.027(1) . Uani d ?
C332 0.6719(4) 1.0220(4) 0.7244(2) 1.0 0.032(1) . Uani d ?
C333 0.6683(4) 1.1159(5) 0.7407(2) 1.0 0.041(2) . Uani d ?
C334 0.7510(5) 1.1714(4) 0.7461(2) 1.0 0.046(2) . Uani d ?
C335 0.8373(4) 1.1345(4) 0.7354(2) 1.0 0.044(2) . Uani d ?
C336 0.8409(4) 1.0406(5) 0.7191(2) 1.0 0.033(1) . Uani d ?
C411 0.7575(4) 0.5815(5) 0.6144(1) 1.0 0.025(1) . Uani d ?
C412 0.7744(5) 0.6697(4) 0.5954(1) 1.0 0.026(1) . Uani d ?
C413 0.8217(4) 0.6553(4) 0.5653(1) 1.0 0.030(1) . Uani d ?
C414 0.8516(3) 0.5606(5) 0.5538(1) 1.0 0.034(2) . Uani d ?
C415 0.8341(4) 0.4742(4) 0.5730(2) 1.0 0.035(2) . Uani d ?
C416 0.7871(5) 0.4851(4) 0.6032(1) 1.0 0.029(1) . Uani d ?
C417 0.9019(5) 0.5501(6) 0.5214(2) 1.0 0.043(3) . Uani d ?
C421 0.8226(4) 0.5395(5) 0.6832(1) 1.0 0.029(1) . Uani d ?
C422 0.8153(4) 0.4818(5) 0.7122(2) 1.0 0.036(1) . Uani d ?
C423 0.8971(5) 0.4423(5) 0.7281(1) 1.0 0.050(2) . Uani d ?
C424 0.9856(5) 0.4607(6) 0.7151(2) 1.0 0.057(3) . Uani d ?
C425 0.9937(4) 0.5179(6) 0.6863(2) 1.0 0.054(2) . Uani d ?
C426 0.9120(4) 0.5574(5) 0.6703(1) 1.0 0.039(1) . Uani d ?
C431 0.6170(4) 0.4795(5) 0.6610(2) 1.0 0.031(1) . Uani d ?
C432 0.5811(5) 0.4473(5) 0.6913(1) 1.0 0.043(1) . Uani d ?
C433 0.5073(5) 0.3760(5) 0.6918(2) 1.0 0.063(2) . Uani d ?
C434 0.4698(5) 0.3373(5) 0.6621(2) 1.0 0.072(2) . Uani d ?
C435 0.5050(5) 0.3687(6) 0.6319(2) 1.0 0.063(1) . Uani d ?
C436 0.5788(5) 0.4401(5) 0.6313(1) 1.0 0.043(1) . Uani d ?
C1 0.9017(18) 0.8720(10) 0.9004(4) 1.0 0.216(4) . Uani d ?
Cl1 0.8128(6) 0.7915(9) 0.8973(2) 1.0 0.236(5) . Uani d ?
Cl2 0.9019(6) 0.9892(10) 0.9143(2) 1.0 0.270(10) . Uani d ?
C2 0.9602(21) 0.1893(22) 0.4998(8) 1.0 0.971(23) . Uani d ?
Cl3 0.8652(19) 0.2614(17) 0.4966(5) 1.0 0.871(21) . Uani d ?
Cl4 1.0145(19) 0.1452(24) 0.5336(7) 1.0 1.107(29) . Uani d ?
H1C113 0.4520 0.6446 0.6830 1.0 0.030 . Uani c ?
H1C115 0.2980 0.5621 0.5975 1.0 0.042 . Uani c ?
H1C116 0.4187 0.6386 0.5643 1.0 0.032 . Uani c ?
H1C117 0.3086 0.5577 0.6886 0.5 0.039 . Uani c ?
H2C117 0.2275 0.5839 0.6596 0.5 0.046 . Uani c ?
H3C117 0.2847 0.4753 0.6588 0.5 0.045 . Uani c ?
H4C117 0.2386 0.5202 0.6494 0.5 0.047 . Uani c ?
H5C117 0.3197 0.4940 0.6784 0.5 0.041 . Uani c ?
H6C117 0.2625 0.6027 0.6792 0.5 0.042 . Uani c ?
H1C122 0.5151 0.8714 0.5119 1.0 0.042 . Uani c ?
H1C123 0.3788 0.9699 0.4942 1.0 0.060 . Uani c ?
H1C124 0.2623 1.0168 0.5336 1.0 0.062 . Uani c ?
H1C125 0.2805 0.9663 0.5906 1.0 0.060 . Uani c ?
H1C126 0.4167 0.8679 0.6085 1.0 0.041 . Uani c ?
H1C132 0.6618 0.8113 0.5095 1.0 0.035 . Uani c ?
H1C133 0.7071 0.7103 0.4626 1.0 0.056 . Uani c ?
H1C134 0.6817 0.5308 0.4630 1.0 0.064 . Uani c ?
H1C135 0.6115 0.4512 0.5098 1.0 0.051 . Uani c ?
H1C136 0.5661 0.5519 0.5568 1.0 0.033 . Uani c ?
H1C213 0.4422 0.8187 0.6910 1.0 0.031 . Uani c ?
H1C215 0.3896 1.1263 0.6779 1.0 0.048 . Uani c ?
H1C216 0.5355 1.1409 0.6483 1.0 0.036 . Uani c ?
H1C217 0.3041 0.8877 0.7127 0.5 0.041 . Uani c ?
H2C217 0.3154 1.0055 0.7258 0.5 0.047 . Uani c ?
H3C217 0.2575 0.9811 0.6905 0.5 0.052 . Uani c ?
H4C217 0.2806 1.0285 0.7066 0.5 0.052 . Uani c ?
H5C217 0.2693 0.9107 0.6936 0.5 0.046 . Uani c ?
H6C217 0.3272 0.9351 0.7288 0.5 0.042 . Uani c ?
H1C222 0.7653 1.1584 0.5802 1.0 0.047 . Uani c ?
H1C223 0.7059 1.2903 0.5437 1.0 0.065 . Uani c ?
H1C224 0.5394 1.3013 0.5306 1.0 0.056 . Uani c ?
H1C225 0.4315 1.1817 0.5537 1.0 0.055 . Uani c ?
H1C226 0.4906 1.0497 0.5902 1.0 0.043 . Uani c ?
H1C232 0.8931 1.0095 0.6217 1.0 0.037 . Uani c ?
H1C233 1.0088 1.1390 0.6349 1.0 0.060 . Uani c ?
H1C234 0.9607 1.2927 0.6612 1.0 0.068 . Uani c ?
H1C235 0.7980 1.3184 0.6746 1.0 0.053 . Uani c ?
H1C236 0.6820 1.1891 0.6615 1.0 0.034 . Uani c ?
H1C313 0.9390 0.7898 0.5925 1.0 0.035 . Uani c ?
H1C315 1.1160 0.8245 0.6762 1.0 0.056 . Uani c ?
H1C316 0.9781 0.8535 0.7092 1.0 0.035 . Uani c ?
H1C317 1.1031 0.7744 0.5866 0.5 0.057 . Uani c ?
H2C317 1.1670 0.8476 0.6117 0.5 0.066 . Uani c ?
H3C317 1.1597 0.7252 0.6191 0.5 0.068 . Uani c ?
H4C317 1.1835 0.7904 0.6250 0.5 0.070 . Uani c ?
H5C317 1.1195 0.7172 0.5999 0.5 0.062 . Uani c ?
H6C317 1.1268 0.8396 0.5925 0.5 0.059 . Uani c ?
H1C322 0.7224 0.8855 0.7681 1.0 0.030 . Uani c ?
H1C323 0.7622 0.8152 0.8221 1.0 0.042 . Uani c ?
H1C324 0.8725 0.6775 0.8269 1.0 0.053 . Uani c ?
H1C325 0.9435 0.6094 0.7784 1.0 0.052 . Uani c ?
H1C326 0.9040 0.6794 0.7243 1.0 0.035 . Uani c ?
H1C332 0.6118 0.9816 0.7205 1.0 0.034 . Uani c ?
H1C333 0.6059 1.1430 0.7485 1.0 0.050 . Uani c ?
H1C334 0.7485 1.2388 0.7578 1.0 0.057 . Uani c ?
H1C335 0.8971 1.1751 0.7394 1.0 0.055 . Uani c ?
H1C336 0.9035 1.0138 0.7113 1.0 0.036 . Uani c ?
H1C413 0.8347 0.7167 0.5512 1.0 0.032 . Uani c ?
H1C415 0.8549 0.4052 0.5653 1.0 0.042 . Uani c ?
H1C416 0.7744 0.4233 0.6172 1.0 0.031 . Uani c ?
H1C417 0.9086 0.6189 0.5108 0.5 0.043 . Uani c ?
H2C417 0.9667 0.5198 0.5257 0.5 0.049 . Uani c ?
H3C417 0.8639 0.5044 0.5059 0.5 0.046 . Uani c ?
H4C417 0.9175 0.4765 0.5175 0.5 0.049 . Uani c ?
H5C417 0.8594 0.5756 0.5026 0.5 0.043 . Uani c ?
H6C417 0.9622 0.5910 0.5224 0.5 0.046 . Uani c ?
H1C422 0.7511 0.4685 0.7216 1.0 0.040 . Uani c ?
H1C423 0.8916 0.4007 0.7490 1.0 0.062 . Uani c ?
H1C424 1.0443 0.4323 0.7265 1.0 0.074 . Uani c ?
H1C425 1.0581 0.5310 0.6769 1.0 0.071 . Uani c ?
H1C426 0.9179 0.5990 0.6494 1.0 0.044 . Uani c ?
H1C432 0.6083 0.4754 0.7128 1.0 0.048 . Uani c ?
H1C433 0.4815 0.3529 0.7137 1.0 0.082 . Uani c ?
H1C434 0.4168 0.2861 0.6625 1.0 0.094 . Uani c ?
H1C435 0.4775 0.3404 0.6104 1.0 0.081 . Uani c ?
H1C436 0.6043 0.4629 0.6094 1.0 0.046 . Uani c ?
H1C1 0.9256 0.8776 0.8771 1.0 0.189 . Uani c ?
H2C1 0.9505 0.8362 0.9150 1.0 0.206 . Uani c ?
H1C2 1.0107 0.2287 0.4881 1.0 0.936 . Uani c ?
H2C2 0.9432 0.1269 0.4865 1.0 1.048 . Uani c ?
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
'I   ' -0.7260 1.8120 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735
66.8776 4.0712 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 0.020
-1 0 0 0.020
0 1 0 0.150
0 -1 0 0.180
0 0 1 0.010
0 0 -1 0.030
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Pt2 Pt1 I1 165.84(2) . . . yes
Pt2 Pt1 As3 85.7(1) . . . yes
Pt2 Pt1 As4 86.3(1) . . . yes
Pt2 Pt1 C112 96.4(2) . . . yes
Pt2 Pt1 C212 93.6(2) . . . yes
I1 Pt1 As3 81.6(1) . . . yes
I1 Pt1 As4 89.1(1) . . . yes
I1 Pt1 C112 96.3(2) . . . yes
I1 Pt1 C212 93.6(2) . . . yes
As3 Pt1 As4 97.7(1) . . . yes
As3 Pt1 C112 177.7(2) . . . yes
As3 Pt1 C212 93.8(2) . . . yes
As4 Pt1 C112 83.2(2) . . . yes
As4 Pt1 C212 168.4(2) . . . yes
C112 Pt1 C212 85.3(2) . . . yes
Pt1 Pt2 I2 166.51(2) . . . yes
Pt1 Pt2 As1 86.2(1) . . . yes
Pt1 Pt2 As2 86.1(1) . . . yes
Pt1 Pt2 C312 92.5(2) . . . yes
Pt1 Pt2 C412 96.5(2) . . . yes
I2 Pt2 As1 92.3(1) . . . yes
I2 Pt2 As2 80.7(1) . . . yes
I2 Pt2 C312 92.0(2) . . . yes
I2 Pt2 C412 96.7(2) . . . yes
As1 Pt2 As2 95.8(1) . . . yes
As1 Pt2 C312 166.7(2) . . . yes
As1 Pt2 C412 83.8(2) . . . yes
As2 Pt2 C312 97.2(2) . . . yes
As2 Pt2 C412 177.4(2) . . . yes
C312 Pt2 C412 83.3(2) . . . yes
Pt2 As1 C111 108.5(2) . . . yes
Pt2 As1 C121 128.7(2) . . . yes
Pt2 As1 C131 111.7(2) . . . yes
C111 As1 C121 95.8(2) . . . yes
C111 As1 C131 105.8(2) . . . yes
C121 As1 C131 103.6(3) . . . yes
Pt2 As2 C211 108.1(2) . . . yes
Pt2 As2 C221 123.2(2) . . . yes
Pt2 As2 C231 118.1(2) . . . yes
C211 As2 C221 101.9(2) . . . yes
C211 As2 C231 110.2(2) . . . yes
C221 As2 C231 93.6(2) . . . yes
Pt1 As3 C311 106.5(2) . . . yes
Pt1 As3 C321 119.9(2) . . . yes
Pt1 As3 C331 121.7(2) . . . yes
C311 As3 C321 106.1(2) . . . yes
C311 As3 C331 106.6(2) . . . yes
C321 As3 C331 94.4(2) . . . yes
Pt1 As4 C411 108.8(2) . . . yes
Pt1 As4 C421 126.5(2) . . . yes
Pt1 As4 C431 112.1(2) . . . yes
C411 As4 C421 98.3(2) . . . yes
C411 As4 C431 104.4(2) . . . yes
C421 As4 C431 104.1(3) . . . yes
As1 C111 C112 120.2(4) . . . yes
As1 C111 C116 117.4(4) . . . yes
C112 C111 C116 120.9(4) . . . yes
Pt1 C112 C111 124.3(4) . . . yes
Pt1 C112 C113 119.5(4) . . . yes
C111 C112 C113 116.2(4) . . . yes
C112 C113 C114 123.8(4) . . . yes
C113 C114 C115 119.0(4) . . . yes
C113 C114 C117 121.3(4) . . . yes
C115 C114 C117 119.7(4) . . . yes
C114 C115 C116 119.1(4) . . . yes
C111 C116 C115 121.0(4) . . . yes
As1 C121 C122 121.9(4) . . . yes
As1 C121 C126 118.5(3) . . . yes
C122 C121 C126 119.4(3) . . . yes
C121 C122 C123 120.3(2) . . . yes
C122 C123 C124 119.8(3) . . . yes
C123 C124 C125 120.4(3) . . . yes
C124 C125 C126 119.8(3) . . . yes
C121 C126 C125 120.3(2) . . . yes
As1 C131 C132 120.0(3) . . . yes
As1 C131 C136 120.5(3) . . . yes
C132 C131 C136 119.4(3) . . . yes
C131 C132 C133 120.3(2) . . . yes
C132 C133 C134 119.8(3) . . . yes
C133 C134 C135 120.4(3) . . . yes
C134 C135 C136 119.8(3) . . . yes
C131 C136 C135 120.3(2) . . . yes
As2 C211 C212 118.0(4) . . . yes
As2 C211 C216 120.4(4) . . . yes
C212 C211 C216 120.9(4) . . . yes
Pt1 C212 C211 125.9(4) . . . yes
Pt1 C212 C213 117.4(4) . . . yes
C211 C212 C213 116.2(4) . . . yes
C212 C213 C214 123.8(4) . . . yes
C213 C214 C215 119.0(4) . . . yes
C213 C214 C217 121.3(4) . . . yes
C215 C214 C217 119.7(4) . . . yes
C214 C215 C216 119.1(4) . . . yes
C211 C216 C215 121.0(4) . . . yes
As2 C221 C222 119.7(3) . . . yes
As2 C221 C226 120.5(3) . . . yes
C222 C221 C226 119.4(3) . . . yes
C221 C222 C223 120.3(2) . . . yes
C222 C223 C224 119.8(3) . . . yes
C223 C224 C225 120.4(3) . . . yes
C224 C225 C226 119.8(3) . . . yes
C221 C226 C225 120.3(2) . . . yes
As2 C231 C232 119.7(3) . . . yes
As2 C231 C236 120.0(3) . . . yes
C232 C231 C236 119.4(3) . . . yes
C231 C232 C233 120.3(2) . . . yes
C232 C233 C234 119.8(3) . . . yes
C233 C234 C235 120.4(3) . . . yes
C234 C235 C236 119.8(3) . . . yes
C231 C236 C235 120.3(2) . . . yes
As3 C311 C312 118.7(4) . . . yes
As3 C311 C316 119.9(4) . . . yes
C312 C311 C316 120.9(4) . . . yes
Pt2 C312 C311 125.8(4) . . . yes
Pt2 C312 C313 118.0(4) . . . yes
C311 C312 C313 116.2(4) . . . yes
C312 C313 C314 123.8(4) . . . yes
C313 C314 C315 119.0(4) . . . yes
C313 C314 C317 121.3(4) . . . yes
C315 C314 C317 119.7(4) . . . yes
C314 C315 C316 119.1(4) . . . yes
C311 C316 C315 121.0(4) . . . yes
As3 C321 C322 118.2(3) . . . yes
As3 C321 C326 122.3(3) . . . yes
C322 C321 C326 119.4(3) . . . yes
C321 C322 C323 120.3(2) . . . yes
C322 C323 C324 119.8(3) . . . yes
C323 C324 C325 120.4(3) . . . yes
C324 C325 C326 119.8(3) . . . yes
C321 C326 C325 120.3(2) . . . yes
As3 C331 C332 120.5(3) . . . yes
As3 C331 C336 119.3(3) . . . yes
C332 C331 C336 119.4(3) . . . yes
C331 C332 C333 120.3(2) . . . yes
C332 C333 C334 119.8(3) . . . yes
C333 C334 C335 120.4(3) . . . yes
C334 C335 C336 119.8(3) . . . yes
C331 C336 C335 120.3(2) . . . yes
As4 C411 C412 120.9(4) . . . yes
As4 C411 C416 117.7(4) . . . yes
C412 C411 C416 120.9(4) . . . yes
Pt2 C412 C411 124.2(4) . . . yes
Pt2 C412 C413 119.6(4) . . . yes
C411 C412 C413 116.2(4) . . . yes
C412 C413 C414 123.8(4) . . . yes
C413 C414 C415 119.0(4) . . . yes
C413 C414 C417 121.3(4) . . . yes
C415 C414 C417 119.7(4) . . . yes
C414 C415 C416 119.1(4) . . . yes
C411 C416 C415 121.0(4) . . . yes
As4 C421 C422 122.0(4) . . . yes
As4 C421 C426 118.5(3) . . . yes
C422 C421 C426 119.4(3) . . . yes
C421 C422 C423 120.3(2) . . . yes
C422 C423 C424 119.8(3) . . . yes
C423 C424 C425 120.4(3) . . . yes
C424 C425 C426 119.8(3) . . . yes
C421 C426 C425 120.3(2) . . . yes
As4 C431 C432 121.9(4) . . . yes
As4 C431 C436 118.3(4) . . . yes
C432 C431 C436 119.4(3) . . . yes
C431 C432 C433 120.3(2) . . . yes
C432 C433 C434 119.8(3) . . . yes
C433 C434 C435 120.4(3) . . . yes
C434 C435 C436 119.8(3) . . . yes
C431 C436 C435 120.3(2) . . . yes
Cl1 C1 Cl2 128.9(19) . . . yes
Cl3 C2 Cl4 128.9(19) . . . yes
C112 C113 H1C113 118.1 . . . no
C114 C113 H1C113 118.1 . . . no
C114 C115 H1C115 120.4 . . . no
C116 C115 H1C115 120.4 . . . no
C111 C116 H1C116 119.5 . . . no
C115 C116 H1C116 119.5 . . . no
C114 C117 H1C117 109.5 . . . no
C114 C117 H2C117 109.5 . . . no
C114 C117 H3C117 109.5 . . . no
C114 C117 H4C117 109.5 . . . no
C114 C117 H5C117 109.5 . . . no
C114 C117 H6C117 109.5 . . . no
H1C117 C117 H2C117 109.5 . . . no
H1C117 C117 H3C117 109.5 . . . no
H2C117 C117 H3C117 109.5 . . . no
H4C117 C117 H5C117 109.5 . . . no
H4C117 C117 H6C117 109.5 . . . no
H5C117 C117 H6C117 109.5 . . . no
C121 C122 H1C122 119.9 . . . no
C123 C122 H1C122 119.9 . . . no
C122 C123 H1C123 120.1 . . . no
C124 C123 H1C123 120.1 . . . no
C123 C124 H1C124 119.8 . . . no
C125 C124 H1C124 119.8 . . . no
C124 C125 H1C125 120.1 . . . no
C126 C125 H1C125 120.1 . . . no
C121 C126 H1C126 119.9 . . . no
C125 C126 H1C126 119.9 . . . no
C131 C132 H1C132 119.9 . . . no
C133 C132 H1C132 119.9 . . . no
C132 C133 H1C133 120.1 . . . no
C134 C133 H1C133 120.1 . . . no
C133 C134 H1C134 119.8 . . . no
C135 C134 H1C134 119.8 . . . no
C134 C135 H1C135 120.1 . . . no
C136 C135 H1C135 120.1 . . . no
C131 C136 H1C136 119.9 . . . no
C135 C136 H1C136 119.9 . . . no
C212 C213 H1C213 118.1 . . . no
C214 C213 H1C213 118.1 . . . no
C214 C215 H1C215 120.4 . . . no
C216 C215 H1C215 120.4 . . . no
C211 C216 H1C216 119.5 . . . no
C215 C216 H1C216 119.5 . . . no
C214 C217 H1C217 109.5 . . . no
C214 C217 H2C217 109.5 . . . no
C214 C217 H3C217 109.5 . . . no
C214 C217 H4C217 109.5 . . . no
C214 C217 H5C217 109.5 . . . no
C214 C217 H6C217 109.5 . . . no
H1C217 C217 H2C217 109.5 . . . no
H1C217 C217 H3C217 109.5 . . . no
H2C217 C217 H3C217 109.5 . . . no
H4C217 C217 H5C217 109.5 . . . no
H4C217 C217 H6C217 109.5 . . . no
H5C217 C217 H6C217 109.5 . . . no
C221 C222 H1C222 119.9 . . . no
C223 C222 H1C222 119.9 . . . no
C222 C223 H1C223 120.1 . . . no
C224 C223 H1C223 120.1 . . . no
C223 C224 H1C224 119.8 . . . no
C225 C224 H1C224 119.8 . . . no
C224 C225 H1C225 120.1 . . . no
C226 C225 H1C225 120.1 . . . no
C221 C226 H1C226 119.9 . . . no
C225 C226 H1C226 119.9 . . . no
C231 C232 H1C232 119.9 . . . no
C233 C232 H1C232 119.9 . . . no
C232 C233 H1C233 120.1 . . . no
C234 C233 H1C233 120.1 . . . no
C233 C234 H1C234 119.8 . . . no
C235 C234 H1C234 119.8 . . . no
C234 C235 H1C235 120.1 . . . no
C236 C235 H1C235 120.1 . . . no
C231 C236 H1C236 119.9 . . . no
C235 C236 H1C236 119.9 . . . no
C312 C313 H1C313 118.1 . . . no
C314 C313 H1C313 118.1 . . . no
C314 C315 H1C315 120.4 . . . no
C316 C315 H1C315 120.4 . . . no
C311 C316 H1C316 119.5 . . . no
C315 C316 H1C316 119.5 . . . no
C314 C317 H1C317 109.5 . . . no
C314 C317 H2C317 109.5 . . . no
C314 C317 H3C317 109.5 . . . no
C314 C317 H4C317 109.5 . . . no
C314 C317 H5C317 109.5 . . . no
C314 C317 H6C317 109.5 . . . no
H1C317 C317 H2C317 109.5 . . . no
H1C317 C317 H3C317 109.5 . . . no
H2C317 C317 H3C317 109.5 . . . no
H4C317 C317 H5C317 109.5 . . . no
H4C317 C317 H6C317 109.5 . . . no
H5C317 C317 H6C317 109.5 . . . no
C321 C322 H1C322 119.9 . . . no
C323 C322 H1C322 119.9 . . . no
C322 C323 H1C323 120.1 . . . no
C324 C323 H1C323 120.1 . . . no
C323 C324 H1C324 119.8 . . . no
C325 C324 H1C324 119.8 . . . no
C324 C325 H1C325 120.1 . . . no
C326 C325 H1C325 120.1 . . . no
C321 C326 H1C326 119.9 . . . no
C325 C326 H1C326 119.9 . . . no
C331 C332 H1C332 119.9 . . . no
C333 C332 H1C332 119.9 . . . no
C332 C333 H1C333 120.1 . . . no
C334 C333 H1C333 120.1 . . . no
C333 C334 H1C334 119.8 . . . no
C335 C334 H1C334 119.8 . . . no
C334 C335 H1C335 120.1 . . . no
C336 C335 H1C335 120.1 . . . no
C331 C336 H1C336 119.9 . . . no
C335 C336 H1C336 119.9 . . . no
C412 C413 H1C413 118.1 . . . no
C414 C413 H1C413 118.1 . . . no
C414 C415 H1C415 120.4 . . . no
C416 C415 H1C415 120.4 . . . no
C411 C416 H1C416 119.5 . . . no
C415 C416 H1C416 119.5 . . . no
C414 C417 H1C417 109.5 . . . no
C414 C417 H2C417 109.5 . . . no
C414 C417 H3C417 109.5 . . . no
C414 C417 H4C417 109.5 . . . no
C414 C417 H5C417 109.5 . . . no
C414 C417 H6C417 109.5 . . . no
H1C417 C417 H2C417 109.5 . . . no
H1C417 C417 H3C417 109.5 . . . no
H2C417 C417 H3C417 109.5 . . . no
H4C417 C417 H5C417 109.5 . . . no
H4C417 C417 H6C417 109.5 . . . no
H5C417 C417 H6C417 109.5 . . . no
C421 C422 H1C422 119.9 . . . no
C423 C422 H1C422 119.9 . . . no
C422 C423 H1C423 120.1 . . . no
C424 C423 H1C423 120.1 . . . no
C423 C424 H1C424 119.8 . . . no
C425 C424 H1C424 119.8 . . . no
C424 C425 H1C425 120.1 . . . no
C426 C425 H1C425 120.1 . . . no
C421 C426 H1C426 119.9 . . . no
C425 C426 H1C426 119.9 . . . no
C431 C432 H1C432 119.9 . . . no
C433 C432 H1C432 119.9 . . . no
C432 C433 H1C433 120.1 . . . no
C434 C433 H1C433 120.1 . . . no
C433 C434 H1C434 119.8 . . . no
C435 C434 H1C434 119.8 . . . no
C434 C435 H1C435 120.1 . . . no
C436 C435 H1C435 120.1 . . . no
C431 C436 H1C436 119.9 . . . no
C435 C436 H1C436 119.9 . . . no
Cl1 C1 H1C1 104.4 . . . no
Cl1 C1 H2C1 104.4 . . . no
Cl2 C1 H1C1 104.4 . . . no
Cl2 C1 H2C1 104.4 . . . no
H1C1 C1 H2C1 109.5 . . . no
Cl3 C2 H1C2 104.4 . . . no
Cl3 C2 H2C2 104.4 . . . no
Cl4 C2 H1C2 104.4 . . . no
Cl4 C2 H2C2 104.4 . . . no
H1C2 C2 H2C2 109.5 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Pt2 2.752(1) . . yes
Pt1 I1 2.779(1) . . yes
Pt1 As3 2.493(1) . . yes
Pt1 As4 2.467(1) . . yes
Pt1 C112 2.109(5) . . yes
Pt1 C212 2.093(5) . . yes
Pt2 I2 2.825(1) . . yes
Pt2 As1 2.472(1) . . yes
Pt2 As2 2.488(1) . . yes
Pt2 C312 2.113(5) . . yes
Pt2 C412 2.102(5) . . yes
As1 C111 1.911(5) . . yes
As1 C121 1.966(5) . . yes
As1 C131 1.963(5) . . yes
As2 C211 1.937(5) . . yes
As2 C221 1.979(5) . . yes
As2 C231 1.950(5) . . yes
As3 C311 1.921(5) . . yes
As3 C321 1.975(5) . . yes
As3 C331 1.950(5) . . yes
As4 C411 1.903(5) . . yes
As4 C421 1.957(5) . . yes
As4 C431 1.958(5) . . yes
C111 C112 1.404(6) . . yes
C111 C116 1.405(6) . . yes
C112 C113 1.400(6) . . yes
C113 C114 1.390(7) . . yes
C114 C115 1.391(7) . . yes
C114 C117 1.496(6) . . yes
C115 C116 1.395(6) . . yes
C121 C122 1.385(3) . . yes
C121 C126 1.385(3) . . yes
C122 C123 1.392(3) . . yes
C123 C124 1.377(3) . . yes
C124 C125 1.377(3) . . yes
C125 C126 1.392(3) . . yes
C131 C132 1.385(3) . . yes
C131 C136 1.385(3) . . yes
C132 C133 1.392(3) . . yes
C133 C134 1.377(3) . . yes
C134 C135 1.377(3) . . yes
C135 C136 1.392(3) . . yes
C211 C212 1.404(6) . . yes
C211 C216 1.405(6) . . yes
C212 C213 1.400(6) . . yes
C213 C214 1.390(7) . . yes
C214 C215 1.391(7) . . yes
C214 C217 1.496(6) . . yes
C215 C216 1.395(6) . . yes
C221 C222 1.385(3) . . yes
C221 C226 1.385(3) . . yes
C222 C223 1.392(3) . . yes
C223 C224 1.377(3) . . yes
C224 C225 1.377(3) . . yes
C225 C226 1.392(3) . . yes
C231 C232 1.385(3) . . yes
C231 C236 1.385(3) . . yes
C232 C233 1.392(3) . . yes
C233 C234 1.377(3) . . yes
C234 C235 1.377(3) . . yes
C235 C236 1.392(3) . . yes
C311 C312 1.404(6) . . yes
C311 C316 1.405(6) . . yes
C312 C313 1.400(6) . . yes
C313 C314 1.390(7) . . yes
C314 C315 1.391(7) . . yes
C314 C317 1.496(6) . . yes
C315 C316 1.395(6) . . yes
C321 C322 1.385(3) . . yes
C321 C326 1.385(3) . . yes
C322 C323 1.392(3) . . yes
C323 C324 1.377(3) . . yes
C324 C325 1.377(3) . . yes
C325 C326 1.392(3) . . yes
C331 C332 1.385(3) . . yes
C331 C336 1.385(3) . . yes
C332 C333 1.392(3) . . yes
C333 C334 1.377(3) . . yes
C334 C335 1.377(3) . . yes
C335 C336 1.392(3) . . yes
C411 C412 1.404(6) . . yes
C411 C416 1.405(6) . . yes
C412 C413 1.400(6) . . yes
C413 C414 1.390(7) . . yes
C414 C415 1.391(7) . . yes
C414 C417 1.496(6) . . yes
C415 C416 1.395(6) . . yes
C421 C422 1.385(3) . . yes
C421 C426 1.385(3) . . yes
C422 C423 1.392(3) . . yes
C423 C424 1.377(3) . . yes
C424 C425 1.377(3) . . yes
C425 C426 1.392(3) . . yes
C431 C432 1.385(3) . . yes
C431 C436 1.385(3) . . yes
C432 C433 1.392(3) . . yes
C433 C434 1.377(3) . . yes
C434 C435 1.377(3) . . yes
C435 C436 1.392(3) . . yes
C1 Cl1 1.632(12) . . yes
C1 Cl2 1.632(12) . . yes
C2 Cl3 1.632(12) . . yes
C2 Cl4 1.632(12) . . yes
C113 H1C113 1.000 . . no
C115 H1C115 1.000 . . no
C116 H1C116 1.000 . . no
C117 H1C117 1.000 . . no
C117 H2C117 1.000 . . no
C117 H3C117 1.000 . . no
C117 H4C117 1.000 . . no
C117 H5C117 1.000 . . no
C117 H6C117 1.000 . . no
C122 H1C122 1.000 . . no
C123 H1C123 1.000 . . no
C124 H1C124 1.000 . . no
C125 H1C125 1.000 . . no
C126 H1C126 1.000 . . no
C132 H1C132 1.000 . . no
C133 H1C133 1.000 . . no
C134 H1C134 1.000 . . no
C135 H1C135 1.000 . . no
C136 H1C136 1.000 . . no
C213 H1C213 1.000 . . no
C215 H1C215 1.000 . . no
C216 H1C216 1.000 . . no
C217 H1C217 1.000 . . no
C217 H2C217 1.000 . . no
C217 H3C217 1.000 . . no
C217 H4C217 1.000 . . no
C217 H5C217 1.000 . . no
C217 H6C217 1.000 . . no
C222 H1C222 1.000 . . no
C223 H1C223 1.000 . . no
C224 H1C224 1.000 . . no
C225 H1C225 1.000 . . no
C226 H1C226 1.000 . . no
C232 H1C232 1.000 . . no
C233 H1C233 1.000 . . no
C234 H1C234 1.000 . . no
C235 H1C235 1.000 . . no
C236 H1C236 1.000 . . no
C313 H1C313 1.000 . . no
C315 H1C315 1.000 . . no
C316 H1C316 1.000 . . no
C317 H1C317 1.000 . . no
C317 H2C317 1.000 . . no
C317 H3C317 1.000 . . no
C317 H4C317 1.000 . . no
C317 H5C317 1.000 . . no
C317 H6C317 1.000 . . no
C322 H1C322 1.000 . . no
C323 H1C323 1.000 . . no
C324 H1C324 1.000 . . no
C325 H1C325 1.000 . . no
C326 H1C326 1.000 . . no
C332 H1C332 1.000 . . no
C333 H1C333 1.000 . . no
C334 H1C334 1.000 . . no
C335 H1C335 1.000 . . no
C336 H1C336 1.000 . . no
C413 H1C413 1.000 . . no
C415 H1C415 1.000 . . no
C416 H1C416 1.000 . . no
C417 H1C417 1.000 . . no
C417 H2C417 1.000 . . no
C417 H3C417 1.000 . . no
C417 H4C417 1.000 . . no
C417 H5C417 1.000 . . no
C417 H6C417 1.000 . . no
C422 H1C422 1.000 . . no
C423 H1C423 1.000 . . no
C424 H1C424 1.000 . . no
C425 H1C425 1.000 . . no
C426 H1C426 1.000 . . no
C432 H1C432 1.000 . . no
C433 H1C433 1.000 . . no
C434 H1C434 1.000 . . no
C435 H1C435 1.000 . . no
C436 H1C436 1.000 . . no
C1 H1C1 1.000 . . no
C1 H2C1 1.000 . . no
C2 H1C2 1.000 . . no
C2 H2C2 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
C122 C224 3.484(9) . 2_676 no
C122 C123 3.508(8) . 2_676 no
C133 C225 3.529(9) . 2_676 no
C135 C135 3.55(1) . 2_666 no
C216 C434 3.525(9) . 1_565 no
C234 C324 3.60(1) . 3_756 no
C235 C422 3.563(9) . 1_565 no
C417 C417 3.52(1) . 2_766 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 Pt2 As1 C111 . . . . -18.1(2) no
Pt1 Pt2 As1 C121 . . . . 95.7(3) no
Pt1 Pt2 As1 C131 . . . . -134.3(2) no
Pt1 Pt2 As2 C211 . . . . -19.0(2) no
Pt1 Pt2 As2 C221 . . . . -137.3(2) no
Pt1 Pt2 As2 C231 . . . . 106.8(3) no
Pt1 Pt2 C312 C311 . . . . -27.5(5) no
Pt1 Pt2 C312 C313 . . . . 153.7(5) no
Pt1 Pt2 C412 C411 . . . . -3.9(5) no
Pt1 Pt2 C412 C413 . . . . 174.6(5) no
Pt1 As3 C311 C312 . . . . 17.8(5) no
Pt1 As3 C311 C316 . . . . -154.1(4) no
Pt1 As3 C321 C322 . . . . -92.1(4) no
Pt1 As3 C321 C326 . . . . 83.7(5) no
Pt1 As3 C331 C332 . . . . 35.7(8) no
Pt1 As3 C331 C336 . . . . -154.5(5) no
Pt1 As4 C411 C412 . . . . 19.9(5) no
Pt1 As4 C411 C416 . . . . -168.3(4) no
Pt1 As4 C421 C422 . . . . 93.3(6) no
Pt1 As4 C421 C426 . . . . -89.8(5) no
Pt1 As4 C431 C432 . . . . -76.2(6) no
Pt1 As4 C431 C436 . . . . 96.5(5) no
Pt1 C112 C111 As1 . . . . -13.1(7) no
Pt1 C112 C111 C116 . . . . -178.7(5) no
Pt1 C112 C113 C114 . . . . 178.7(4) no
Pt1 C212 C211 As2 . . . . 18.0(7) no
Pt1 C212 C211 C216 . . . . -171.6(5) no
Pt1 C212 C213 C214 . . . . 172.4(4) no
Pt2 Pt1 As3 C311 . . . . -26.4(2) no
Pt2 Pt1 As3 C321 . . . . -146.7(2) no
Pt2 Pt1 As3 C331 . . . . 96.0(3) no
Pt2 Pt1 As4 C411 . . . . -16.3(2) no
Pt2 Pt1 As4 C421 . . . . 99.9(2) no
Pt2 Pt1 As4 C431 . . . . -131.2(3) no
Pt2 Pt1 C112 C111 . . . . -2.5(5) no
Pt2 Pt1 C112 C113 . . . . 178.7(5) no
Pt2 Pt1 C212 C211 . . . . -29.5(6) no
Pt2 Pt1 C212 C213 . . . . 158.8(5) no
Pt2 As1 C111 C112 . . . . 23.2(5) no
Pt2 As1 C111 C116 . . . . -170.8(4) no
Pt2 As1 C121 C122 . . . . 104.5(5) no
Pt2 As1 C121 C126 . . . . -80.1(6) no
Pt2 As1 C131 C132 . . . . -72.7(6) no
Pt2 As1 C131 C136 . . . . 102.4(5) no
Pt2 As2 C211 C212 . . . . 7.0(5) no
Pt2 As2 C211 C216 . . . . -163.5(4) no
Pt2 As2 C221 C222 . . . . -96.2(6) no
Pt2 As2 C221 C226 . . . . 91.0(6) no
Pt2 As2 C231 C232 . . . . 27.0(7) no
Pt2 As2 C231 C236 . . . . -164.2(5) no
Pt2 C312 C311 As3 . . . . 9.3(7) no
Pt2 C312 C311 C316 . . . . -178.9(5) no
Pt2 C312 C313 C314 . . . . 178.9(4) no
Pt2 C412 C411 As4 . . . . -10.0(7) no
Pt2 C412 C411 C416 . . . . 178.5(4) no
Pt2 C412 C413 C414 . . . . -178.6(4) no
I1 Pt1 Pt2 I2 . . . . -110.5(1) no
I1 Pt1 Pt2 As1 . . . . 165.59(8) no
I1 Pt1 Pt2 As2 . . . . -98.31(9) no
I1 Pt1 Pt2 C312 . . . . -1.2(2) no
I1 Pt1 Pt2 C412 . . . . 82.3(2) no
I1 Pt1 As3 C311 . . . . 147.2(2) no
I1 Pt1 As3 C321 . . . . 26.9(2) no
I1 Pt1 As3 C331 . . . . -90.4(3) no
I1 Pt1 As4 C411 . . . . 177.1(2) no
I1 Pt1 As4 C421 . . . . -66.8(2) no
I1 Pt1 As4 C431 . . . . 62.1(3) no
I1 Pt1 C112 C111 . . . . -176.3(5) no
I1 Pt1 C112 C113 . . . . 5.0(5) no
I1 Pt1 C212 C211 . . . . 138.3(6) no
I1 Pt1 C212 C213 . . . . -33.4(5) no
I2 Pt2 Pt1 As3 . . . . -83.56(9) no
I2 Pt2 Pt1 As4 . . . . 178.4(1) no
I2 Pt2 Pt1 C112 . . . . 95.7(2) no
I2 Pt2 Pt1 C212 . . . . 9.9(2) no
I2 Pt2 As1 C111 . . . . 175.3(2) no
I2 Pt2 As1 C121 . . . . -70.8(3) no
I2 Pt2 As1 C131 . . . . 59.1(2) no
I2 Pt2 As2 C211 . . . . 158.1(2) no
I2 Pt2 As2 C221 . . . . 39.8(2) no
I2 Pt2 As2 C231 . . . . -76.1(3) no
I2 Pt2 C312 C311 . . . . 139.8(5) no
I2 Pt2 C312 C313 . . . . -39.1(5) no
I2 Pt2 C412 C411 . . . . 179.1(5) no
I2 Pt2 C412 C413 . . . . -2.4(5) no
As1 Pt2 Pt1 As3 . . . . -167.48(5) no
As1 Pt2 Pt1 As4 . . . . 94.47(7) no
As1 Pt2 Pt1 C112 . . . . 11.7(2) no
As1 Pt2 Pt1 C212 . . . . -74.0(2) no
As1 Pt2 As2 C211 . . . . 66.8(2) no
As1 Pt2 As2 C221 . . . . -51.5(2) no
As1 Pt2 As2 C231 . . . . -167.4(3) no
As1 Pt2 C312 C311 . . . . -111.5(9) no
As1 Pt2 C312 C313 . . . . 70(1) no
As1 Pt2 C412 C411 . . . . -89.3(5) no
As1 Pt2 C412 C413 . . . . 89.2(5) no
As1 C111 C112 C113 . . . . 165.6(4) no
As1 C111 C116 C115 . . . . -166.0(5) no
As1 C121 C122 C123 . . . . 175.2(5) no
As1 C121 C126 C125 . . . . -175.4(5) no
As1 C131 C132 C133 . . . . 175.1(5) no
As1 C131 C136 C135 . . . . -175.0(5) no
As2 Pt2 Pt1 As3 . . . . -71.38(6) no
As2 Pt2 Pt1 As4 . . . . -169.43(8) no
As2 Pt2 Pt1 C112 . . . . 107.8(2) no
As2 Pt2 Pt1 C212 . . . . 22.1(2) no
As2 Pt2 As1 C111 . . . . -103.8(2) no
As2 Pt2 As1 C121 . . . . 10.0(3) no
As2 Pt2 As1 C131 . . . . 140.0(2) no
As2 Pt2 C312 C311 . . . . 58.9(5) no
As2 Pt2 C312 C313 . . . . -119.9(5) no
As2 Pt2 C412 C411 . . . . -170(4) no
As2 Pt2 C412 C413 . . . . 8(4) no
As2 C211 C212 C213 . . . . -170.3(4) no
As2 C211 C216 C215 . . . . 170.2(6) no
As2 C221 C222 C223 . . . . -172.8(6) no
As2 C221 C226 C225 . . . . 172.8(6) no
As2 C231 C232 C233 . . . . 168.9(6) no
As2 C231 C236 C235 . . . . -168.7(6) no
As3 Pt1 Pt2 C312 . . . . 25.7(2) no
As3 Pt1 Pt2 C412 . . . . 109.2(2) no
As3 Pt1 As4 C411 . . . . -101.5(2) no
As3 Pt1 As4 C421 . . . . 14.7(3) no
As3 Pt1 As4 C431 . . . . 143.6(3) no
As3 Pt1 C112 C111 . . . . 157(4) no
As3 Pt1 C112 C113 . . . . -21(5) no
As3 Pt1 C212 C211 . . . . 56.4(6) no
As3 Pt1 C212 C213 . . . . -115.2(5) no
As3 C311 C312 C313 . . . . -171.8(4) no
As3 C311 C316 C315 . . . . 171.8(5) no
As3 C321 C322 C323 . . . . 176.1(5) no
As3 C321 C326 C325 . . . . -175.9(5) no
As3 C331 C332 C333 . . . . 169.7(6) no
As3 C331 C336 C335 . . . . -169.8(6) no
As4 Pt1 Pt2 C312 . . . . -72.3(2) no
As4 Pt1 Pt2 C412 . . . . 11.2(2) no
As4 Pt1 As3 C311 . . . . 59.3(2) no
As4 Pt1 As3 C321 . . . . -61.1(2) no
As4 Pt1 As3 C331 . . . . -178.4(3) no
As4 Pt1 C112 C111 . . . . -88.0(5) no
As4 Pt1 C112 C113 . . . . 93.3(5) no
As4 Pt1 C212 C211 . . . . -118.4(8) no
As4 Pt1 C212 C213 . . . . 70(1) no
As4 C411 C412 C413 . . . . 171.4(4) no
As4 C411 C416 C415 . . . . -171.7(5) no
As4 C421 C422 C423 . . . . 176.8(5) no
As4 C421 C426 C425 . . . . -177.0(5) no
As4 C431 C432 C433 . . . . 172.6(5) no
As4 C431 C436 C435 . . . . -172.9(5) no
C111 As1 Pt2 C312 . . . . 67(1) no
C111 As1 Pt2 C412 . . . . 78.9(2) no
C111 As1 C121 C122 . . . . -136.2(5) no
C111 As1 C121 C126 . . . . 39.2(5) no
C111 As1 C131 C132 . . . . 169.5(5) no
C111 As1 C131 C136 . . . . -15.5(6) no
C111 C112 Pt1 C212 . . . . 90.6(5) no
C111 C112 C113 C114 . . . . -0.1(9) no
C111 C116 C115 C114 . . . . 0.0(9) no
C112 Pt1 Pt2 C312 . . . . -155.1(2) no
C112 Pt1 Pt2 C412 . . . . -71.5(2) no
C112 Pt1 As3 C311 . . . . 174(4) no
C112 Pt1 As3 C321 . . . . 53(4) no
C112 Pt1 As3 C331 . . . . -64(5) no
C112 Pt1 As4 C411 . . . . 80.6(2) no
C112 Pt1 As4 C421 . . . . -163.2(3) no
C112 Pt1 As4 C431 . . . . -34.3(3) no
C112 Pt1 C212 C211 . . . . -125.6(6) no
C112 Pt1 C212 C213 . . . . 62.7(5) no
C112 C111 As1 C121 . . . . -111.0(5) no
C112 C111 As1 C131 . . . . 143.1(5) no
C112 C111 C116 C115 . . . . 0.0(9) no
C112 C113 C114 C115 . . . . 0.1(9) no
C112 C113 C114 C117 . . . . -179.9(6) no
C113 C112 Pt1 C212 . . . . -88.2(5) no
C113 C112 C111 C116 . . . . 0.0(9) no
C113 C114 C115 C116 . . . . -0.1(9) no
C116 C111 As1 C121 . . . . 55.1(5) no
C116 C111 As1 C131 . . . . -50.8(5) no
C116 C115 C114 C117 . . . . 180.0(6) no
C121 As1 Pt2 C312 . . . . -179.6(9) no
C121 As1 Pt2 C412 . . . . -167.3(3) no
C121 As1 C131 C132 . . . . 69.4(6) no
C121 As1 C131 C136 . . . . -115.6(6) no
C121 C122 C123 C124 . . . . 0(1) no
C121 C126 C125 C124 . . . . 0(1) no
C122 C121 As1 C131 . . . . -28.4(6) no
C122 C121 C126 C125 . . . . 0(1) no
C122 C123 C124 C125 . . . . 0(1) no
C123 C122 C121 C126 . . . . -0.1(9) no
C123 C124 C125 C126 . . . . 0(1) no
C126 C121 As1 C131 . . . . 147.0(5) no
C131 As1 Pt2 C312 . . . . -50(1) no
C131 As1 Pt2 C412 . . . . -37.3(2) no
C131 C132 C133 C134 . . . . 0(1) no
C131 C136 C135 C134 . . . . 0(1) no
C132 C131 C136 C135 . . . . 0(1) no
C132 C133 C134 C135 . . . . 0(1) no
C133 C132 C131 C136 . . . . 0(1) no
C133 C134 C135 C136 . . . . 0(1) no
C211 As2 Pt2 C312 . . . . -111.0(3) no
C211 As2 Pt2 C412 . . . . 148(4) no
C211 As2 C221 C222 . . . . 142.6(6) no
C211 As2 C221 C226 . . . . -30.2(6) no
C211 As2 C231 C232 . . . . 151.8(6) no
C211 As2 C231 C236 . . . . -39.4(7) no
C211 C212 C213 C214 . . . . -0.1(9) no
C211 C216 C215 C214 . . . . 0(1) no
C212 Pt1 Pt2 C312 . . . . 119.2(2) no
C212 Pt1 Pt2 C412 . . . . -157.2(2) no
C212 Pt1 As3 C311 . . . . -119.7(3) no
C212 Pt1 As3 C321 . . . . 120.0(3) no
C212 Pt1 As3 C331 . . . . 2.7(4) no
C212 Pt1 As4 C411 . . . . 73(1) no
C212 Pt1 As4 C421 . . . . -170(1) no
C212 Pt1 As4 C431 . . . . -42(1) no
C212 C211 As2 C221 . . . . 138.2(5) no
C212 C211 As2 C231 . . . . -123.3(5) no
C212 C211 C216 C215 . . . . 0(1) no
C212 C213 C214 C215 . . . . -0.1(8) no
C212 C213 C214 C217 . . . . -179.8(6) no
C213 C212 C211 C216 . . . . 0.1(9) no
C213 C214 C215 C216 . . . . 0.2(9) no
C216 C211 As2 C221 . . . . -32.2(5) no
C216 C211 As2 C231 . . . . 66.2(5) no
C216 C215 C214 C217 . . . . 180.0(6) no
C221 As2 Pt2 C312 . . . . 130.7(3) no
C221 As2 Pt2 C412 . . . . 29(4) no
C221 As2 C231 C232 . . . . -104.1(6) no
C221 As2 C231 C236 . . . . 64.6(7) no
C221 C222 C223 C224 . . . . 0(1) no
C221 C226 C225 C224 . . . . 0(1) no
C222 C221 As2 C231 . . . . 31.1(6) no
C222 C221 C226 C225 . . . . 0(1) no
C222 C223 C224 C225 . . . . 0(1) no
C223 C222 C221 C226 . . . . 0(1) no
C223 C224 C225 C226 . . . . 0(1) no
C226 C221 As2 C231 . . . . -141.7(6) no
C231 As2 Pt2 C312 . . . . 14.8(4) no
C231 As2 Pt2 C412 . . . . -87(4) no
C231 C232 C233 C234 . . . . 0(1) no
C231 C236 C235 C234 . . . . 0(1) no
C232 C231 C236 C235 . . . . 0(1) no
C232 C233 C234 C235 . . . . 0(1) no
C233 C232 C231 C236 . . . . 0(1) no
C233 C234 C235 C236 . . . . 0(1) no
C311 As3 C321 C322 . . . . 147.3(4) no
C311 As3 C321 C326 . . . . -36.8(5) no
C311 As3 C331 C332 . . . . 158.0(6) no
C311 As3 C331 C336 . . . . -32.1(7) no
C311 C312 Pt2 C412 . . . . -123.8(6) no
C311 C312 C313 C314 . . . . 0.0(9) no
C311 C316 C315 C314 . . . . 0.0(9) no
C312 Pt2 C412 C411 . . . . 87.9(5) no
C312 Pt2 C412 C413 . . . . -93.7(5) no
C312 C311 As3 C321 . . . . 146.6(5) no
C312 C311 As3 C331 . . . . -113.7(5) no
C312 C311 C316 C315 . . . . 0.0(9) no
C312 C313 C314 C315 . . . . 0.0(9) no
C312 C313 C314 C317 . . . . 179.9999 no
C313 C312 Pt2 C412 . . . . 57.4(5) no
C313 C312 C311 C316 . . . . 0.0(9) no
C313 C314 C315 C316 . . . . 0.0(9) no
C316 C311 As3 C321 . . . . -25.3(5) no
C316 C311 As3 C331 . . . . 74.4(5) no
C316 C315 C314 C317 . . . . 180.0(6) no
C321 As3 C331 C332 . . . . -93.8(6) no
C321 As3 C331 C336 . . . . 76.1(7) no
C321 C322 C323 C324 . . . . 0.0(9) no
C321 C326 C325 C324 . . . . 0(1) no
C322 C321 As3 C331 . . . . 38.6(5) no
C322 C321 C326 C325 . . . . 0.0(9) no
C322 C323 C324 C325 . . . . 0(1) no
C323 C322 C321 C326 . . . . 0.0(8) no
C323 C324 C325 C326 . . . . 0(1) no
C326 C321 As3 C331 . . . . -145.5(5) no
C331 C332 C333 C334 . . . . 0(1) no
C331 C336 C335 C334 . . . . 0(1) no
C332 C331 C336 C335 . . . . 0(1) no
C332 C333 C334 C335 . . . . 0(1) no
C333 C332 C331 C336 . . . . 0(1) no
C333 C334 C335 C336 . . . . 0(1) no
C411 As4 C421 C422 . . . . -145.9(5) no
C411 As4 C421 C426 . . . . 31.0(5) no
C411 As4 C431 C432 . . . . 166.2(5) no
C411 As4 C431 C436 . . . . -21.0(6) no
C411 C412 C413 C414 . . . . 0.0(8) no
C411 C416 C415 C414 . . . . 0.0(9) no
C412 C411 As4 C421 . . . . -113.3(5) no
C412 C411 As4 C431 . . . . 139.8(5) no
C412 C411 C416 C415 . . . . 0.1(9) no
C412 C413 C414 C415 . . . . 0.0(8) no
C412 C413 C414 C417 . . . . -180.0(6) no
C413 C412 C411 C416 . . . . -0.1(8) no
C413 C414 C415 C416 . . . . 0.0(8) no
C416 C411 As4 C421 . . . . 58.5(5) no
C416 C411 As4 C431 . . . . -48.5(5) no
C416 C415 C414 C417 . . . . 180.0(6) no
C421 As4 C431 C432 . . . . 63.7(6) no
C421 As4 C431 C436 . . . . -123.6(5) no
C421 C422 C423 C424 . . . . 0(1) no
C421 C426 C425 C424 . . . . 0(1) no
C422 C421 As4 C431 . . . . -38.7(6) no
C422 C421 C426 C425 . . . . 0.0(9) no
C422 C423 C424 C425 . . . . 0(1) no
C423 C422 C421 C426 . . . . 0(1) no
C423 C424 C425 C426 . . . . 0(1) no
C426 C421 As4 C431 . . . . 138.2(5) no
C431 C432 C433 C434 . . . . 0(1) no
C431 C436 C435 C434 . . . . 0(1) no
C432 C431 C436 C435 . . . . 0(1) no
C432 C433 C434 C435 . . . . 0(1) no
C433 C432 C431 C436 . . . . 0(1) no
C433 C434 C435 C436 . . . . 0(1) no
