# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k
_database_code_depnum_ccdc_archive 'CCDC 1890664'
loop_
_audit_author_name
_audit_author_address
'Ping Duan'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H58 Au Cl P4 Pt S2'
_chemical_formula_weight         1490.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2585(6)
_cell_length_b                   23.5830(16)
_cell_length_c                   24.7080(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.358(2)
_cell_angle_gamma                90
_cell_volume                     5951.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    9638
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             2928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.074
_shelx_estimated_absorpt_T_min   0.364
_shelx_estimated_absorpt_T_max   0.631
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      260(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79288
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.258
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10455
_reflns_number_gt                9515
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+108.3922P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10455
_refine_ls_number_parameters     694
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.005

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt 0.45952(3) 0.67945(2) 0.65475(2) 0.01542(10) Uani 1 1 d . . . . .
Au02 Au 0.34013(3) 0.70302(2) 0.76170(2) 0.01710(10) Uani 1 1 d . . . . .
P1 P 0.4359(2) 0.79171(9) 0.76966(9) 0.0167(4) Uani 1 1 d . . . . .
P2 P 0.3847(2) 0.58742(9) 0.65483(8) 0.0166(4) Uani 1 1 d . . . . .
P3 P 0.5412(2) 0.77042(9) 0.65876(8) 0.0166(4) Uani 1 1 d . . . . .
P4 P 0.2588(2) 0.61130(9) 0.75974(8) 0.0165(4) Uani 1 1 d . . . . .
Cl07 Cl 0.7499(2) 0.92420(10) 0.74053(11) 0.0358(6) Uani 1 1 d . . . . .
S008 S 0.0182(2) 0.79168(12) 0.33299(10) 0.0357(6) Uani 1 1 d . . . . .
S009 S 0.8815(3) 0.57171(14) 0.98408(11) 0.0442(7) Uani 1 1 d . . . . .
C00W C 0.2975(9) 0.7080(4) 0.5419(4) 0.028(2) Uani 1 1 d . . . . .
C00P C 0.7000(8) 0.7716(4) 0.6311(3) 0.0196(17) Uani 1 1 d . . . . .
C00V C 0.1941(9) 0.8430(4) 0.7535(4) 0.0246(19) Uani 1 1 d . . . . .
H00A H 0.1633 0.8089 0.7662 0.030 Uiso 1 1 calc R U . . .
C00U C 0.1362(9) 0.6067(4) 0.5993(4) 0.027(2) Uani 1 1 d . . . . .
H00B H 0.1492 0.6449 0.6071 0.032 Uiso 1 1 calc R U . . .
C00T C 0.0424(8) 0.5478(4) 0.7183(3) 0.0188(17) Uani 1 1 d . . . . .
H00C H 0.0920 0.5158 0.7283 0.023 Uiso 1 1 calc R U . . .
C00S C 0.7029(8) 0.6361(4) 0.8184(4) 0.0221(18) Uani 1 1 d . . . . .
C00R C 0.5399(8) 0.5522(4) 0.5767(4) 0.0241(19) Uani 1 1 d . . . . .
H00D H 0.5100 0.5851 0.5589 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.4544(9) 0.7868(5) 0.8828(4) 0.030(2) Uani 1 1 d . . . . .
H00E H 0.3820 0.7630 0.8781 0.036 Uiso 1 1 calc R U . . .
C00O C -0.1576(8) 0.5899(4) 0.6779(4) 0.027(2) Uani 1 1 d . . . . .
H00F H -0.2421 0.5857 0.6612 0.032 Uiso 1 1 calc R U . . .
C00N C 0.5013(8) 0.5392(4) 0.6284(3) 0.0184(17) Uani 1 1 d . . . . .
C00M C 0.3088(9) 0.8237(4) 0.6172(3) 0.0234(19) Uani 1 1 d . . . . .
H00G H 0.2666 0.7912 0.6278 0.028 Uiso 1 1 calc R U . . .
C00L C 0.3623(8) 0.5632(4) 0.7239(3) 0.0184(17) Uani 1 1 d . . . . .
H00H H 0.4472 0.5601 0.7444 0.022 Uiso 1 1 calc R U . . .
H00I H 0.3227 0.5258 0.7220 0.022 Uiso 1 1 calc R U . . .
C00K C 0.3275(8) 0.8507(4) 0.7499(3) 0.0207(18) Uani 1 1 d . . . . .
C00J C 0.4455(8) 0.8276(4) 0.6245(3) 0.0198(17) Uani 1 1 d . . . . .
C00I C 0.0931(8) 0.6015(4) 0.7287(3) 0.0178(17) Uani 1 1 d . . . . .
C00H C 0.0200(8) 0.6494(4) 0.7127(3) 0.0197(17) Uani 1 1 d . . . . .
H00J H 0.0559 0.6853 0.7187 0.024 Uiso 1 1 calc R U . . .
C00G C 0.6357(8) 0.6512(3) 0.7659(3) 0.0161(16) Uani 1 1 d . . . . .
C00F C 0.2320(8) 0.5675(4) 0.6156(3) 0.0229(19) Uani 1 1 d . . . . .
C00E C 0.5081(8) 0.8087(3) 0.8375(3) 0.0191(17) Uani 1 1 d . . . . .
C00D C 0.5749(8) 0.7960(4) 0.7283(3) 0.0197(17) Uani 1 1 d . . . . .
H00K H 0.6032 0.8352 0.7272 0.024 Uiso 1 1 calc R U . . .
H00L H 0.6469 0.7742 0.7460 0.024 Uiso 1 1 calc R U . . .
C00C C 0.3580(9) 0.6962(4) 0.5830(3) 0.0235(19) Uani 1 1 d . . . . .
C00B C -0.1065(8) 0.6435(4) 0.6879(4) 0.0245(19) Uani 1 1 d . . . . .
H00M H -0.1565 0.6754 0.6781 0.029 Uiso 1 1 calc R U . . .
C00A C 0.5739(8) 0.6618(3) 0.7247(3) 0.0172(17) Uani 1 1 d . . . . .
C00Z C 0.2233(9) 0.7261(4) 0.4922(4) 0.027(2) Uani 1 1 d . . . . .
C00Y C 0.8100(9) 0.7975(4) 0.6570(4) 0.0242(19) Uani 1 1 d . . . . .
H00N H 0.8038 0.8184 0.6886 0.029 Uiso 1 1 calc R U . . .
C00X C 0.7799(9) 0.5877(4) 0.8243(4) 0.0253(19) Uani 1 1 d . . . . .
H00O H 0.7965 0.5672 0.7936 0.030 Uiso 1 1 calc R U . . .
C01V C 0.6855(9) 0.6679(4) 0.8652(4) 0.029(2) Uani 1 1 d . . . . .
H01A H 0.6361 0.7010 0.8629 0.035 Uiso 1 1 calc R U . . .
C01Y C 0.4346(12) 0.9235(5) 0.5879(5) 0.042(3) Uani 1 1 d . . . . .
H01B H 0.4762 0.9567 0.5788 0.050 Uiso 1 1 calc R U . . .
C01X C 0.0720(10) 0.7080(4) 0.4124(4) 0.034(2) Uani 1 1 d . . . . .
H01C H 0.0175 0.6831 0.3918 0.041 Uiso 1 1 calc R U . . .
C01W C 0.7416(10) 0.6495(4) 0.9136(4) 0.033(2) Uani 1 1 d . . . . .
H01D H 0.7323 0.6717 0.9442 0.040 Uiso 1 1 calc R U . . .
C01Z C 0.2866(9) 0.9448(4) 0.7156(4) 0.031(2) Uani 1 1 d . . . . .
H01E H 0.3166 0.9789 0.7025 0.037 Uiso 1 1 calc R U . . .
C01N C 0.5072(10) 0.8772(4) 0.6103(4) 0.032(2) Uani 1 1 d . . . . .
H01F H 0.5979 0.8799 0.6158 0.038 Uiso 1 1 calc R U . . .
C01K C 0.1543(9) 0.9370(4) 0.7187(4) 0.028(2) Uani 1 1 d . . . . .
H01G H 0.0964 0.9660 0.7077 0.034 Uiso 1 1 calc R U . . .
C01P C 0.1830(10) 0.5368(5) 0.9032(4) 0.037(2) Uani 1 1 d . . . . .
H01H H 0.1133 0.5190 0.9178 0.044 Uiso 1 1 calc R U . . .
C01T C 0.3002(10) 0.5437(4) 0.9345(4) 0.033(2) Uani 1 1 d . . . . .
H01I H 0.3098 0.5306 0.9702 0.040 Uiso 1 1 calc R U . . .
C01R C 0.2100(9) 0.5094(5) 0.6048(5) 0.036(2) Uani 1 1 d . . . . .
H01J H 0.2738 0.4827 0.6158 0.044 Uiso 1 1 calc R U . . .
C01S C 0.1707(10) 0.8005(4) 0.4256(4) 0.033(2) Uani 1 1 d . . . . .
H01K H 0.1816 0.8375 0.4138 0.040 Uiso 1 1 calc R U . . .
C01Q C 0.8328(10) 0.5692(4) 0.8749(4) 0.032(2) Uani 1 1 d . . . . .
H01L H 0.8820 0.5360 0.8778 0.039 Uiso 1 1 calc R U . . .
C01M C 0.3882(10) 0.5892(5) 0.8601(4) 0.036(2) Uani 1 1 d . . . . .
H01M H 0.4578 0.6072 0.8456 0.043 Uiso 1 1 calc R U . . .
C01U C 0.6143(10) 0.8349(5) 0.9423(4) 0.034(2) Uani 1 1 d . . . . .
H01N H 0.6497 0.8433 0.9774 0.041 Uiso 1 1 calc R U . . .
C01O C 0.8125(9) 0.5996(4) 0.9204(4) 0.030(2) Uani 1 1 d . . . . .
C01L C 0.1063(9) 0.8868(4) 0.7381(4) 0.030(2) Uani 1 1 d . . . . .
H01O H 0.0171 0.8823 0.7408 0.036 Uiso 1 1 calc R U . . .
C01C C 0.3749(9) 0.9027(4) 0.7316(4) 0.0226(18) Uani 1 1 d . . . . .
H01P H 0.4642 0.9085 0.7303 0.027 Uiso 1 1 calc R U . . .
C01D C 0.2366(10) 0.7821(4) 0.4733(4) 0.032(2) Uani 1 1 d . . . . .
H01Q H 0.2914 0.8071 0.4937 0.039 Uiso 1 1 calc R U . . .
C01J C 0.6236(9) 0.5153(4) 0.5522(4) 0.029(2) Uani 1 1 d . . . . .
H01R H 0.6500 0.5237 0.5182 0.034 Uiso 1 1 calc R U . . .
C01B C -0.0955(10) 0.7387(5) 0.3076(4) 0.036(2) Uani 1 1 d . . . . .
H01S H -0.1383 0.7508 0.2734 0.054 Uiso 1 1 calc R U . . .
H01T H -0.0498 0.7038 0.3028 0.054 Uiso 1 1 calc R U . . .
H01U H -0.1595 0.7330 0.3331 0.054 Uiso 1 1 calc R U . . .
C01A C 0.5068(11) 0.8000(5) 0.9342(4) 0.040(3) Uani 1 1 d . . . . .
H01V H 0.4693 0.7852 0.9640 0.048 Uiso 1 1 calc R U . . .
C01I C 0.0879(9) 0.7637(4) 0.3951(4) 0.030(2) Uani 1 1 d . . . . .
C01H C 0.8310(9) 0.7374(4) 0.5609(4) 0.029(2) Uani 1 1 d . . . . .
H01W H 0.8376 0.7183 0.5283 0.035 Uiso 1 1 calc R U . . .
C01F C 0.1678(10) 0.5562(4) 0.8496(4) 0.032(2) Uani 1 1 d . . . . .
H01X H 0.0883 0.5515 0.8287 0.038 Uiso 1 1 calc R U . . .
C01E C 0.1389(10) 0.6905(4) 0.4611(4) 0.033(2) Uani 1 1 d . . . . .
H01Y H 0.1266 0.6537 0.4732 0.040 Uiso 1 1 calc R U . . .
C01G C 0.0187(9) 0.5880(5) 0.5710(4) 0.035(2) Uani 1 1 d . . . . .
H01Z H -0.0448 0.6144 0.5590 0.042 Uiso 1 1 calc R U . . .
C010 C 0.7096(9) 0.7413(4) 0.5827(3) 0.0228(18) Uani 1 1 d . . . . .
H02A H 0.6360 0.7238 0.5653 0.027 Uiso 1 1 calc R U . . .
C011 C 0.2695(8) 0.5819(4) 0.8282(3) 0.0217(18) Uani 1 1 d . . . . .
C012 C 0.5469(9) 0.4899(4) 0.6545(4) 0.0236(19) Uani 1 1 d . . . . .
H02B H 0.5212 0.4808 0.6886 0.028 Uiso 1 1 calc R U . . .
C013 C 0.2369(10) 0.8686(4) 0.5939(4) 0.032(2) Uani 1 1 d . . . . .
H02C H 0.1463 0.8657 0.5878 0.038 Uiso 1 1 calc R U . . .
C014 C 0.9305(10) 0.7921(4) 0.6353(4) 0.030(2) Uani 1 1 d . . . . .
H02D H 1.0048 0.8090 0.6528 0.036 Uiso 1 1 calc R U . . .
C015 C 0.6167(9) 0.8445(4) 0.8456(4) 0.027(2) Uani 1 1 d . . . . .
H02E H 0.6538 0.8599 0.8160 0.032 Uiso 1 1 calc R U . . .
C016 C 0.9398(8) 0.7620(4) 0.5879(4) 0.029(2) Uani 1 1 d . . . . .
H02F H 1.0207 0.7583 0.5741 0.034 Uiso 1 1 calc R U . . .
C017 C 0.6691(10) 0.8572(4) 0.8982(4) 0.031(2) Uani 1 1 d . . . . .
H02G H 0.7416 0.8809 0.9036 0.037 Uiso 1 1 calc R U . . .
C018 C -0.0833(9) 0.5422(4) 0.6926(3) 0.0241(19) Uani 1 1 d . . . . .
H02H H -0.1179 0.5063 0.6852 0.029 Uiso 1 1 calc R U . . .
C019 C 0.2997(11) 0.9184(4) 0.5795(4) 0.035(2) Uani 1 1 d . . . . .
H02I H 0.2503 0.9484 0.5642 0.041 Uiso 1 1 calc R U . . .
C020 C 0.4023(10) 0.5699(5) 0.9129(4) 0.041(3) Uani 1 1 d . . . . .
H02J H 0.4816 0.5747 0.9339 0.049 Uiso 1 1 calc R U . . .
C021 C 0.6668(10) 0.4663(5) 0.5788(4) 0.037(2) Uani 1 1 d . . . . .
H02K H 0.7205 0.4413 0.5620 0.044 Uiso 1 1 calc R U . . .
C022 C 0.6311(9) 0.4542(4) 0.6297(4) 0.031(2) Uani 1 1 d . . . . .
H02L H 0.6636 0.4217 0.6476 0.038 Uiso 1 1 calc R U . . .
C023 C -0.0035(10) 0.5323(5) 0.5608(4) 0.040(3) Uani 1 1 d . . . . .
H02M H -0.0827 0.5208 0.5428 0.048 Uiso 1 1 calc R U . . .
C024 C 0.0916(11) 0.4922(5) 0.5773(5) 0.050(3) Uani 1 1 d . . . . .
H02N H 0.0762 0.4540 0.5699 0.060 Uiso 1 1 calc R U . . .
C025 C 0.7869(16) 0.6046(6) 1.0324(5) 0.061(4) Uani 1 1 d . . . . .
H02O H 0.8173 0.5920 1.0683 0.091 Uiso 1 1 calc R U . . .
H02P H 0.7959 0.6450 1.0303 0.091 Uiso 1 1 calc R U . . .
H02Q H 0.6964 0.5945 1.0246 0.091 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 C00C 2.010(9) . ?
Pt01 C00A 2.040(8) . ?
Pt01 P2 2.302(2) . ?
Pt01 P3 2.302(2) . ?
Pt01 Au02 3.0653(5) . ?
Au02 P1 2.312(2) . ?
Au02 P4 2.317(2) . ?
P1 C00E 1.813(9) . ?
P1 C00K 1.819(8) . ?
P1 C00D 1.832(9) . ?
P2 C00N 1.815(8) . ?
P2 C00F 1.825(9) . ?
P2 C00L 1.834(8) . ?
P3 C00P 1.824(9) . ?
P3 C00D 1.824(8) . ?
P3 C00J 1.828(9) . ?
P4 C011 1.821(9) . ?
P4 C00I 1.812(8) . ?
P4 C00L 1.837(8) . ?
S008 C01I 1.759(9) . ?
S008 C01B 1.782(11) . ?
S009 C025 1.785(13) . ?
S009 C01O 1.789(10) . ?
C00W C00C 1.173(13) . ?
C00W C00Z 1.448(13) . ?
C00P C00Y 1.386(12) . ?
C00P C010 1.405(12) . ?
C00V C00K 1.392(12) . ?
C00V C01L 1.399(13) . ?
C00U C00F 1.381(13) . ?
C00U C01G 1.407(14) . ?
C00T C00I 1.385(12) . ?
C00T C018 1.389(12) . ?
C00S C00X 1.387(13) . ?
C00S C01V 1.404(13) . ?
C00S C00G 1.456(12) . ?
C00R C01J 1.398(13) . ?
C00R C00N 1.406(12) . ?
C00Q C00E 1.392(13) . ?
C00Q C01A 1.368(14) . ?
C00O C00B 1.383(14) . ?
C00O C018 1.387(13) . ?
C00N C012 1.390(12) . ?
C00M C013 1.384(13) . ?
C00M C00J 1.400(13) . ?
C00K C01C 1.409(12) . ?
C00J C01N 1.392(13) . ?
C00I C00H 1.393(12) . ?
C00H C00B 1.390(12) . ?
C00G C00A 1.174(12) . ?
C00F C01R 1.411(14) . ?
C00E C015 1.398(13) . ?
C00Z C01E 1.385(14) . ?
C00Z C01D 1.411(14) . ?
C00Y C014 1.399(13) . ?
C00X C01Q 1.385(13) . ?
C01V C01W 1.349(13) . ?
C01Y C01N 1.404(14) . ?
C01Y C019 1.385(16) . ?
C01X C01E 1.391(14) . ?
C01X C01I 1.396(14) . ?
C01W C01O 1.387(14) . ?
C01Z C01C 1.377(13) . ?
C01Z C01K 1.379(14) . ?
C01K C01L 1.385(14) . ?
C01P C01F 1.394(13) . ?
C01P C01T 1.378(15) . ?
C01T C020 1.368(15) . ?
C01R C024 1.394(14) . ?
C01S C01D 1.374(14) . ?
C01S C01I 1.386(14) . ?
C01Q C01O 1.366(14) . ?
C01M C020 1.378(15) . ?
C01M C011 1.398(13) . ?
C01U C017 1.377(14) . ?
C01U C01A 1.374(15) . ?
C01J C021 1.380(15) . ?
C01H C016 1.376(13) . ?
C01H C010 1.406(13) . ?
C01F C011 1.357(13) . ?
C01G C023 1.351(16) . ?
C012 C022 1.390(13) . ?
C013 C019 1.401(15) . ?
C014 C016 1.380(13) . ?
C015 C017 1.391(13) . ?
C021 C022 1.372(15) . ?
C023 C024 1.392(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00C Pt01 C00A 176.0(4) . . ?
C00C Pt01 P2 92.3(3) . . ?
C00A Pt01 P2 88.4(2) . . ?
C00C Pt01 P3 90.7(3) . . ?
C00A Pt01 P3 88.6(2) . . ?
P2 Pt01 P3 177.00(7) . . ?
C00C Pt01 Au02 120.6(3) . . ?
C00A Pt01 Au02 63.3(2) . . ?
P2 Pt01 Au02 90.59(5) . . ?
P3 Pt01 Au02 88.11(5) . . ?
P1 Au02 P4 174.75(8) . . ?
P1 Au02 Pt01 92.09(5) . . ?
P4 Au02 Pt01 89.13(5) . . ?
C00E P1 C00K 105.4(4) . . ?
C00E P1 C00D 103.4(4) . . ?
C00K P1 C00D 107.2(4) . . ?
C00E P1 Au02 114.3(3) . . ?
C00K P1 Au02 115.1(3) . . ?
C00D P1 Au02 110.5(3) . . ?
C00N P2 C00F 102.1(4) . . ?
C00N P2 C00L 106.5(4) . . ?
C00F P2 C00L 103.7(4) . . ?
C00N P2 Pt01 111.1(3) . . ?
C00F P2 Pt01 120.8(3) . . ?
C00L P2 Pt01 111.4(3) . . ?
C00P P3 C00D 104.5(4) . . ?
C00P P3 C00J 106.0(4) . . ?
C00D P3 C00J 103.8(4) . . ?
C00P P3 Pt01 109.4(3) . . ?
C00D P3 Pt01 112.7(3) . . ?
C00J P3 Pt01 119.3(3) . . ?
C011 P4 C00I 108.5(4) . . ?
C011 P4 C00L 103.0(4) . . ?
C00I P4 C00L 106.2(4) . . ?
C011 P4 Au02 110.2(3) . . ?
C00I P4 Au02 116.7(3) . . ?
C00L P4 Au02 111.3(3) . . ?
C01I S008 C01B 104.1(5) . . ?
C025 S009 C01O 103.5(5) . . ?
C00C C00W C00Z 176.7(10) . . ?
C00Y C00P C010 119.9(8) . . ?
C00Y C00P P3 123.5(7) . . ?
C010 C00P P3 116.5(7) . . ?
C00K C00V C01L 119.9(9) . . ?
C00F C00U C01G 119.3(9) . . ?
C00I C00T C018 119.2(8) . . ?
C00X C00S C01V 117.9(8) . . ?
C00X C00S C00G 120.9(8) . . ?
C01V C00S C00G 121.1(8) . . ?
C01J C00R C00N 119.6(8) . . ?
C00E C00Q C01A 120.8(10) . . ?
C00B C00O C018 120.3(8) . . ?
C012 C00N C00R 119.5(8) . . ?
C012 C00N P2 124.2(7) . . ?
C00R C00N P2 116.2(6) . . ?
C013 C00M C00J 119.5(9) . . ?
P2 C00L P4 112.7(4) . . ?
C00V C00K C01C 120.3(8) . . ?
C00V C00K P1 117.6(7) . . ?
C01C C00K P1 122.1(7) . . ?
C00M C00J C01N 119.7(8) . . ?
C00M C00J P3 120.0(7) . . ?
C01N C00J P3 120.0(7) . . ?
C00T C00I C00H 120.4(8) . . ?
C00T C00I P4 121.1(6) . . ?
C00H C00I P4 118.4(6) . . ?
C00I C00H C00B 120.0(8) . . ?
C00A C00G C00S 175.4(9) . . ?
C00U C00F C01R 119.8(8) . . ?
C00U C00F P2 122.3(7) . . ?
C01R C00F P2 117.7(7) . . ?
C00Q C00E C015 118.6(8) . . ?
C00Q C00E P1 120.3(7) . . ?
C015 C00E P1 121.1(7) . . ?
P3 C00D P1 114.7(5) . . ?
C00W C00C Pt01 177.3(8) . . ?
C00O C00B C00H 119.5(8) . . ?
C00G C00A Pt01 177.6(7) . . ?
C01E C00Z C01D 117.3(8) . . ?
C01E C00Z C00W 123.0(9) . . ?
C01D C00Z C00W 119.7(8) . . ?
C00P C00Y C014 119.6(9) . . ?
C00S C00X C01Q 121.7(9) . . ?
C01W C01V C00S 118.8(9) . . ?
C01N C01Y C019 118.5(10) . . ?
C01E C01X C01I 118.8(9) . . ?
C01V C01W C01O 123.7(9) . . ?
C01C C01Z C01K 120.8(9) . . ?
C00J C01N C01Y 121.0(9) . . ?
C01L C01K C01Z 121.1(9) . . ?
C01F C01P C01T 120.6(10) . . ?
C01P C01T C020 119.6(9) . . ?
C024 C01R C00F 119.4(10) . . ?
C01D C01S C01I 119.8(9) . . ?
C01O C01Q C00X 120.0(9) . . ?
C020 C01M C011 120.2(10) . . ?
C017 C01U C01A 119.6(9) . . ?
C01Q C01O C01W 117.7(9) . . ?
C01Q C01O S009 117.0(7) . . ?
C01W C01O S009 125.3(8) . . ?
C01K C01L C00V 119.0(9) . . ?
C01Z C01C C00K 118.9(8) . . ?
C01S C01D C00Z 121.6(9) . . ?
C021 C01J C00R 119.9(9) . . ?
C01U C01A C00Q 120.8(10) . . ?
C01S C01I C01X 120.3(9) . . ?
C01S C01I S008 114.7(8) . . ?
C01X C01I S008 124.8(8) . . ?
C016 C01H C010 119.6(8) . . ?
C01P C01F C011 119.7(9) . . ?
C01X C01E C00Z 122.1(9) . . ?
C023 C01G C00U 121.2(10) . . ?
C00P C010 C01H 119.7(8) . . ?
C01M C011 C01F 119.7(9) . . ?
C01M C011 P4 116.8(7) . . ?
C01F C011 P4 123.4(7) . . ?
C00N C012 C022 119.8(9) . . ?
C00M C013 C019 120.4(9) . . ?
C016 C014 C00Y 120.4(9) . . ?
C00E C015 C017 119.8(9) . . ?
C014 C016 C01H 120.8(8) . . ?
C01U C017 C015 120.5(10) . . ?
C00T C018 C00O 120.5(8) . . ?
C013 C019 C01Y 120.8(9) . . ?
C01M C020 C01T 120.2(10) . . ?
C022 C021 C01J 120.6(9) . . ?
C021 C022 C012 120.6(10) . . ?
C01G C023 C024 120.3(9) . . ?
C01R C024 C023 120.0(11) . . ?

_refine_diff_density_max         3.338
_refine_diff_density_min         -1.933
_refine_diff_density_rms         0.213


_exptl_crystal_preparation       'Charge transport'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1890665'
loop_
_audit_author_name
_audit_author_address
'Ping Duan'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C85 H78 Au2 Cl8 O8 P6 Pt S2'
_chemical_formula_weight         2350.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.2336(5)
_cell_length_b                   19.6969(5)
_cell_length_c                   22.1531(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.7460(10)
_cell_angle_gamma                90
_cell_volume                     8784.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    121(2)
_cell_measurement_reflns_used    9859
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_F_000             4584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.375
_shelx_estimated_absorpt_T_min   0.616
_shelx_estimated_absorpt_T_max   0.616
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      121(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36333
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.265
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7738
_reflns_number_gt                6837
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²+243.8837P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7738
_refine_ls_number_parameters     497
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1353
_refine_ls_wR_factor_gt          0.1304
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt 0.7500 0.2500 0.5000 0.01136(13) Uani 1 2 d S . P . .
Au02 Au 0.70499(2) 0.32182(2) 0.38734(2) 0.01480(12) Uani 1 1 d . . . . .
P1 P 0.80777(11) 0.17741(11) 0.44221(9) 0.0135(4) Uani 1 1 d . . . . .
P2 P 0.73899(11) 0.23744(12) 0.32521(9) 0.0169(5) Uani 1 1 d . . . . .
P3 P 0.65883(11) 0.40604(11) 0.44173(9) 0.0153(4) Uani 1 1 d . . . . .
Cl06 Cl 0.70354(12) 0.47522(12) 0.17293(10) 0.0270(5) Uani 1 1 d . . . . .
Cl1 Cl 0.5000 0.5572(4) 0.2500 0.101(2) Uani 1 2 d DS TU P . .
S007 S 0.41934(17) -0.05297(16) 0.36863(19) 0.0595(10) Uani 1 1 d . . . . .
C00B C 0.7626(4) 0.1604(4) 0.3680(4) 0.0164(17) Uani 1 1 d . . . . .
H00A H 0.7907 0.1320 0.3440 0.020 Uiso 1 1 calc R U . . .
H00B H 0.7220 0.1342 0.3739 0.020 Uiso 1 1 calc R U . . .
C00G C 0.9345(4) 0.1404(5) 0.4133(4) 0.0209(19) Uani 1 1 d . . . . .
H00C H 0.9189 0.0949 0.4136 0.025 Uiso 1 1 calc R U . . .
C00H C 0.6910(4) 0.4061(4) 0.5220(4) 0.0166(18) Uani 1 1 d . . . . .
H00D H 0.7367 0.4245 0.5258 0.020 Uiso 1 1 calc R U . . .
H00E H 0.6634 0.4369 0.5443 0.020 Uiso 1 1 calc R U . . .
O00I O 0.6576(4) 0.5314(4) 0.1752(4) 0.045(2) Uani 1 1 d . . . . .
C00K C 0.5693(4) 0.3922(5) 0.4374(4) 0.0182(18) Uani 1 1 d . . . . .
O00L O 0.6797(4) 0.4186(4) 0.2049(4) 0.048(2) Uani 1 1 d . . . . .
C00M C 0.6719(5) 0.2099(5) 0.2700(4) 0.0217(19) Uani 1 1 d . . . . .
C00O C 0.6708(4) 0.4915(5) 0.4154(4) 0.0203(19) Uani 1 1 d . . . . .
C00Q C 0.5250(5) 0.4459(5) 0.4372(4) 0.029(2) Uani 1 1 d . . . . .
H00F H 0.5408 0.4913 0.4392 0.035 Uiso 1 1 calc R U . . .
O00S O 0.7065(5) 0.4576(5) 0.1111(3) 0.055(2) Uani 1 1 d . . . . .
O00X O 0.7673(4) 0.4954(5) 0.1992(5) 0.061(3) Uani 1 1 d . . . . .
C009 C 0.6741(4) 0.1868(4) 0.4755(4) 0.0169(18) Uani 1 1 d . . . . .
C00C C 0.8922(4) 0.1934(5) 0.4251(4) 0.0178(18) Uani 1 1 d . . . . .
C00D C 0.9146(5) 0.2605(5) 0.4209(4) 0.0212(19) Uani 1 1 d . . . . .
H00G H 0.8858 0.2974 0.4270 0.025 Uiso 1 1 calc R U . . .
C00E C 0.8088(5) 0.2621(5) 0.2847(4) 0.022(2) Uani 1 1 d . . . . .
C00F C 0.6317(4) 0.1468(4) 0.4565(4) 0.0191(19) Uani 1 1 d . . . . .
C00J C 0.5463(5) 0.3260(5) 0.4344(4) 0.023(2) Uani 1 1 d . . . . .
H00H H 0.5766 0.2892 0.4335 0.028 Uiso 1 1 calc R U . . .
C00N C 0.5804(5) 0.0999(5) 0.4366(4) 0.026(2) Uani 1 1 d . . . . .
C00P C 0.8124(5) 0.3299(5) 0.2676(4) 0.032(2) Uani 1 1 d . . . . .
H00I H 0.7792 0.3611 0.2773 0.038 Uiso 1 1 calc R U . . .
C00R C 0.8573(5) 0.2167(5) 0.2705(4) 0.023(2) Uani 1 1 d . . . . .
H00J H 0.8549 0.1704 0.2820 0.028 Uiso 1 1 calc R U . . .
C00T C 0.6651(6) 0.1432(6) 0.2504(5) 0.040(3) Uani 1 1 d . . . . .
H00K H 0.6973 0.1103 0.2644 0.049 Uiso 1 1 calc R U . . .
C00V C 0.6799(5) 0.5466(5) 0.4538(4) 0.024(2) Uani 1 1 d . . . . .
H00L H 0.6806 0.5402 0.4964 0.029 Uiso 1 1 calc R U . . .
C00W C 0.9980(5) 0.1529(5) 0.4012(4) 0.026(2) Uani 1 1 d . . . . .
H00M H 1.0264 0.1161 0.3940 0.031 Uiso 1 1 calc R U . . .
C00Y C 0.9093(5) 0.2393(5) 0.2393(4) 0.029(2) Uani 1 1 d . . . . .
H00N H 0.9425 0.2082 0.2296 0.035 Uiso 1 1 calc R U . . .
C00Z C 0.4799(5) 0.0071(6) 0.3979(6) 0.040(3) Uani 1 1 d . . . . .
C01A C 0.4347(5) 0.3680(6) 0.4321(5) 0.034(2) Uani 1 1 d . . . . .
H01A H 0.3883 0.3600 0.4303 0.040 Uiso 1 1 calc R U . . .
C01B C 0.5651(7) 0.1728(7) 0.1901(6) 0.057(4) Uani 1 1 d . . . . .
H01B H 0.5287 0.1597 0.1621 0.068 Uiso 1 1 calc R U . . .
C01C C 1.0218(5) 0.2192(5) 0.3994(4) 0.028(2) Uani 1 1 d . . . . .
H01C H 1.0667 0.2277 0.3927 0.034 Uiso 1 1 calc R U . . .
C01D C 0.5186(5) 0.1020(6) 0.4598(5) 0.033(2) Uani 1 1 d . . . . .
H01D H 0.5102 0.1354 0.4890 0.040 Uiso 1 1 calc R U . . .
C01E C 0.6780(6) 0.5659(6) 0.3303(5) 0.041(3) Uani 1 1 d . . . . .
H01E H 0.6771 0.5723 0.2878 0.050 Uiso 1 1 calc R U . . .
C01F C 0.6117(7) 0.1248(6) 0.2108(6) 0.053(4) Uani 1 1 d . . . . .
H01F H 0.6067 0.0790 0.1975 0.064 Uiso 1 1 calc R U . . .
C01G C 0.5908(6) 0.0496(7) 0.3947(6) 0.058(4) Uani 1 1 d . . . . .
H01G H 0.6327 0.0464 0.3791 0.069 Uiso 1 1 calc R U . . .
C01H C 0.5404(6) 0.0033(7) 0.3749(6) 0.056(4) Uani 1 1 d . . . . .
H01H H 0.5481 -0.0305 0.3458 0.067 Uiso 1 1 calc R U . . .
C01I C 0.3473(6) -0.0330(7) 0.4047(7) 0.064(4) Uani 1 1 d . . . . .
H01I H 0.3114 -0.0644 0.3907 0.096 Uiso 1 1 calc R U . . .
H01J H 0.3572 -0.0373 0.4488 0.096 Uiso 1 1 calc R U . . .
H01K H 0.3335 0.0137 0.3947 0.096 Uiso 1 1 calc R U . . .
C01J C 0.5705(7) 0.2382(7) 0.2089(6) 0.063(4) Uani 1 1 d . . . . .
H01L H 0.5376 0.2705 0.1952 0.076 Uiso 1 1 calc R U . . .
C011 C 0.9792(5) 0.2723(5) 0.4076(4) 0.027(2) Uani 1 1 d . . . . .
H01M H 0.9943 0.3176 0.4042 0.032 Uiso 1 1 calc R U . . .
C012 C 0.6249(6) 0.2571(6) 0.2486(5) 0.038(3) Uani 1 1 d . . . . .
H01N H 0.6297 0.3031 0.2613 0.045 Uiso 1 1 calc R U . . .
C013 C 0.4689(5) 0.0551(6) 0.4404(5) 0.039(3) Uani 1 1 d . . . . .
H01O H 0.4274 0.0566 0.4569 0.047 Uiso 1 1 calc R U . . .
C014 C 0.8651(6) 0.3520(6) 0.2360(5) 0.036(3) Uani 1 1 d . . . . .
H01P H 0.8678 0.3981 0.2240 0.043 Uiso 1 1 calc R U . . .
C015 C 0.6704(5) 0.5013(5) 0.3534(4) 0.032(2) Uani 1 1 d . . . . .
H01Q H 0.6648 0.4636 0.3266 0.039 Uiso 1 1 calc R U . . .
C016 C 0.4586(5) 0.4329(5) 0.4341(5) 0.034(2) Uani 1 1 d . . . . .
H01R H 0.4283 0.4698 0.4334 0.041 Uiso 1 1 calc R U . . .
C017 C 0.4785(5) 0.3140(5) 0.4327(5) 0.032(2) Uani 1 1 d . . . . .
H01S H 0.4622 0.2688 0.4319 0.039 Uiso 1 1 calc R U . . .
C018 C 0.6879(5) 0.6111(5) 0.4307(5) 0.033(2) Uani 1 1 d . . . . .
H01T H 0.6940 0.6489 0.4574 0.040 Uiso 1 1 calc R U . . .
C019 C 0.6870(6) 0.6206(5) 0.3688(5) 0.037(3) Uani 1 1 d . . . . .
H01U H 0.6925 0.6648 0.3529 0.044 Uiso 1 1 calc R U . . .
Cl2 Cl 0.5000 0.4090(5) 0.2500 0.131(3) Uani 1 2 d DS TU P . .
C010 C 0.9131(5) 0.3061(5) 0.2225(4) 0.030(2) Uani 1 1 d . . . . .
H01V H 0.9490 0.3209 0.2013 0.036 Uiso 1 1 calc R U . . .
C1 C 0.5171(19) 0.4835(11) 0.2135(14) 0.208(14) Uani 1 1 d D U . . .
H1A H 0.5645 0.4835 0.2132 0.249 Uiso 1 1 d R U . . .
H1B H 0.4986 0.4835 0.1719 0.249 Uiso 1 1 d R U . . .
Cl4 Cl 0.2544(6) 0.2080(6) 0.5874(6) 0.225(5) Uiso 1 1 d D . . . .
C2 C 0.3196(10) 0.1559(11) 0.5741(9) 0.034(5) Uiso 0.5 1 d D . P . .
H2A H 0.3535 0.1613 0.6092 0.041 Uiso 0.5 1 calc R U P . .
H2B H 0.3029 0.1088 0.5756 0.041 Uiso 0.5 1 calc R U P . .
Cl3 Cl 0.3551(10) 0.1606(11) 0.5193(9) 0.382(11) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 C009 2.009(8) . ?
Pt01 C009 2.009(8) 7_656 ?
Pt01 P1 2.313(2) . ?
Pt01 P1 2.313(2) 7_656 ?
Pt01 Au02 2.9333(3) . ?
Pt01 Au02 2.9333(3) 7_656 ?
Au02 P3 2.302(2) . ?
Au02 P2 2.306(2) . ?
P1 C00C 1.815(9) . ?
P1 C00H 1.824(8) 7_656 ?
P1 C00B 1.829(8) . ?
P2 C00M 1.817(9) . ?
P2 C00E 1.813(9) . ?
P2 C00B 1.827(9) . ?
P3 C00O 1.806(9) . ?
P3 C00K 1.825(9) . ?
P3 C00H 1.831(8) . ?
Cl06 O00X 1.418(8) . ?
Cl06 O00S 1.420(8) . ?
Cl06 O00L 1.430(7) . ?
Cl06 O00I 1.450(8) . ?
Cl1 C1 1.71(2) . ?
Cl1 C1 1.71(2) 2_655 ?
S007 C01I 1.775(16) . ?
S007 C00Z 1.778(10) . ?
C00G C00W 1.360(13) . ?
C00G C00C 1.391(12) . ?
C00H P1 1.824(8) 7_656 ?
C00K C00J 1.383(13) . ?
C00K C00Q 1.385(13) . ?
C00M C012 1.380(13) . ?
C00M C00T 1.386(14) . ?
C00O C00V 1.379(13) . ?
C00O C015 1.387(13) . ?
C00Q C016 1.362(14) . ?
C009 C00F 1.210(12) . ?
C00C C00D 1.403(13) . ?
C00D C011 1.389(13) . ?
C00E C00P 1.393(14) . ?
C00E C00R 1.386(13) . ?
C00F C00N 1.425(12) . ?
C00J C017 1.390(14) . ?
C00N C01G 1.388(15) . ?
C00N C01D 1.399(14) . ?
C00P C014 1.402(14) . ?
C00R C00Y 1.388(14) . ?
C00T C01F 1.370(15) . ?
C00V C018 1.386(13) . ?
C00W C01C 1.394(14) . ?
C00Y C010 1.371(14) . ?
C00Z C013 1.367(17) . ?
C00Z C01H 1.375(18) . ?
C01A C017 1.383(15) . ?
C01A C016 1.366(15) . ?
C01B C01J 1.354(17) . ?
C01B C01F 1.381(17) . ?
C01C C011 1.378(14) . ?
C01D C013 1.400(14) . ?
C01E C019 1.375(15) . ?
C01E C015 1.384(14) . ?
C01G C01H 1.406(16) . ?
C01J C012 1.390(15) . ?
C014 C010 1.381(15) . ?
C018 C019 1.382(14) . ?
Cl2 C1 1.73(2) 2_655 ?
Cl2 C1 1.73(2) . ?
C1 C1 1.82(5) 2_655 ?
Cl4 C2 1.719(19) . ?
C2 Cl3 1.47(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C009 Pt01 C009 180.0 . 7_656 ?
C009 Pt01 P1 83.2(2) . . ?
C009 Pt01 P1 96.8(2) 7_656 . ?
C009 Pt01 P1 96.8(2) . 7_656 ?
C009 Pt01 P1 83.2(2) 7_656 7_656 ?
P1 Pt01 P1 180.0 . 7_656 ?
C009 Pt01 Au02 84.6(2) . . ?
C009 Pt01 Au02 95.4(2) 7_656 . ?
P1 Pt01 Au02 87.61(5) . . ?
P1 Pt01 Au02 92.40(5) 7_656 . ?
C009 Pt01 Au02 95.4(2) . 7_656 ?
C009 Pt01 Au02 84.6(2) 7_656 7_656 ?
P1 Pt01 Au02 92.39(5) . 7_656 ?
P1 Pt01 Au02 87.61(5) 7_656 7_656 ?
Au02 Pt01 Au02 180.0 . 7_656 ?
P3 Au02 P2 172.90(8) . . ?
P3 Au02 Pt01 90.57(5) . . ?
P2 Au02 Pt01 94.27(5) . . ?
C00C P1 C00H 105.9(4) . 7_656 ?
C00C P1 C00B 103.9(4) . . ?
C00H P1 C00B 102.1(4) 7_656 . ?
C00C P1 Pt01 123.2(3) . . ?
C00H P1 Pt01 107.6(3) 7_656 . ?
C00B P1 Pt01 112.1(3) . . ?
C00M P2 C00E 108.2(4) . . ?
C00M P2 C00B 103.9(4) . . ?
C00E P2 C00B 107.6(4) . . ?
C00M P2 Au02 111.7(3) . . ?
C00E P2 Au02 113.3(3) . . ?
C00B P2 Au02 111.5(3) . . ?
C00O P3 C00K 106.7(4) . . ?
C00O P3 C00H 105.5(4) . . ?
C00K P3 C00H 107.8(4) . . ?
C00O P3 Au02 115.3(3) . . ?
C00K P3 Au02 108.5(3) . . ?
C00H P3 Au02 112.6(3) . . ?
O00X Cl06 O00S 109.9(6) . . ?
O00X Cl06 O00L 110.7(6) . . ?
O00S Cl06 O00L 109.6(5) . . ?
O00X Cl06 O00I 109.4(5) . . ?
O00S Cl06 O00I 108.0(5) . . ?
O00L Cl06 O00I 109.2(5) . . ?
C1 Cl1 C1 64.2(18) . 2_655 ?
C01I S007 C00Z 104.8(6) . . ?
P2 C00B P1 113.3(4) . . ?
C00W C00G C00C 120.8(9) . . ?
P1 C00H P3 114.2(4) 7_656 . ?
C00J C00K C00Q 120.4(9) . . ?
C00J C00K P3 118.1(7) . . ?
C00Q C00K P3 121.6(7) . . ?
C012 C00M C00T 119.2(9) . . ?
C012 C00M P2 118.2(7) . . ?
C00T C00M P2 122.6(7) . . ?
C00V C00O C015 119.3(9) . . ?
C00V C00O P3 123.2(7) . . ?
C015 C00O P3 117.5(7) . . ?
C016 C00Q C00K 119.4(10) . . ?
C00F C009 Pt01 174.0(8) . . ?
C00G C00C C00D 119.1(8) . . ?
C00G C00C P1 121.3(7) . . ?
C00D C00C P1 119.6(7) . . ?
C011 C00D C00C 119.2(9) . . ?
C00P C00E C00R 119.9(9) . . ?
C00P C00E P2 117.1(7) . . ?
C00R C00E P2 122.9(7) . . ?
C009 C00F C00N 177.5(10) . . ?
C00K C00J C017 119.1(9) . . ?
C01G C00N C01D 117.8(9) . . ?
C01G C00N C00F 121.0(9) . . ?
C01D C00N C00F 121.2(9) . . ?
C00E C00P C014 119.8(9) . . ?
C00Y C00R C00E 119.7(9) . . ?
C01F C00T C00M 119.9(10) . . ?
C00O C00V C018 120.5(9) . . ?
C00G C00W C01C 120.7(9) . . ?
C010 C00Y C00R 120.5(9) . . ?
C013 C00Z C01H 120.4(10) . . ?
C013 C00Z S007 123.9(9) . . ?
C01H C00Z S007 115.7(9) . . ?
C017 C01A C016 119.6(9) . . ?
C01J C01B C01F 121.2(11) . . ?
C011 C01C C00W 118.9(9) . . ?
C00N C01D C013 120.6(10) . . ?
C019 C01E C015 120.3(9) . . ?
C00T C01F C01B 119.9(11) . . ?
C01H C01G C00N 121.2(11) . . ?
C01G C01H C00Z 119.5(12) . . ?
C01B C01J C012 118.9(11) . . ?
C01C C011 C00D 121.1(9) . . ?
C00M C012 C01J 120.7(11) . . ?
C00Z C013 C01D 120.4(10) . . ?
C010 C014 C00P 119.4(10) . . ?
C01E C015 C00O 120.2(9) . . ?
C00Q C016 C01A 121.4(10) . . ?
C01A C017 C00J 120.0(9) . . ?
C019 C018 C00V 120.0(10) . . ?
C018 C019 C01E 119.8(9) . . ?
C1 Cl2 C1 63.7(17) 2_655 . ?
C00Y C010 C014 120.7(9) . . ?
Cl1 C1 Cl2 116.1(16) . . ?
Cl1 C1 C1 57.9(9) . 2_655 ?
Cl2 C1 C1 58.2(9) . 2_655 ?
Cl3 C2 Cl4 123.4(16) . . ?

_refine_diff_density_max         3.257
_refine_diff_density_min         -2.807
_refine_diff_density_rms         0.229


_exptl_crystal_preparation       'Charge transport'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1890667'
loop_
_audit_author_name
_audit_author_address
'Ping Duan'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H76 Ag2 Cl6 N0 O8 P6 Pt S2'
_chemical_formula_weight         2086.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0334(4)
_cell_length_b                   13.8958(5)
_cell_length_c                   14.5253(5)
_cell_angle_alpha                65.3790(10)
_cell_angle_beta                 85.4070(10)
_cell_angle_gamma                73.4990(10)
_cell_volume                     2115.03(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.08

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.515
_shelx_estimated_absorpt_T_min   0.633
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20526
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.187
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7399
_reflns_number_gt                6846
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+2.3581P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7399
_refine_ls_number_parameters     493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.1044
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt 0.5000 0.5000 0.5000 0.01198(9) Uani 1 2 d S . P . .
Ag02 Ag 0.59748(3) 0.68619(3) 0.38814(2) 0.01692(11) Uani 1 1 d . . . . .
P1 P 0.55781(10) 0.48784(9) 0.65346(9) 0.0130(2) Uani 1 1 d . . . . .
Cl06 Cl 0.83654(11) 0.35067(12) 0.91262(10) 0.0310(3) Uani 1 1 d . . . . .
Cl08 Cl 1.02495(17) 0.07538(17) 0.85002(15) 0.0651(5) Uani 1 1 d . . . . .
Cl09 Cl 1.2383(2) -0.0285(2) 0.7749(3) 0.0990(9) Uani 1 1 d . . . . .
S007 S 0.03390(12) 1.20663(11) 0.34021(11) 0.0297(3) Uani 1 1 d . . . . .
P004 P 0.70177(10) 0.65023(10) 0.53815(9) 0.0153(3) Uani 1 1 d . . . . .
P005 P 0.47615(10) 0.28086(10) 0.77487(9) 0.0153(3) Uani 1 1 d . . . . .
O00Q O 0.8218(5) 0.4659(4) 0.8685(4) 0.0588(14) Uani 1 1 d . . . . .
O00S O 0.8722(4) 0.3102(4) 0.8360(3) 0.0555(13) Uani 1 1 d . . . . .
O00X O 0.7279(4) 0.3305(6) 0.9494(4) 0.0720(18) Uani 1 1 d . . . . .
O00Z O 0.9195(4) 0.2989(5) 0.9952(3) 0.0617(15) Uani 1 1 d . . . . .
C00I C 0.8911(4) 0.7178(5) 0.4436(4) 0.0279(12) Uani 1 1 d . . . . .
H00E H 0.8352 0.7713 0.3917 0.033 Uiso 1 1 calc R U . . .
C00G C 0.5911(4) 0.3493(4) 0.7550(3) 0.0151(10) Uani 1 1 d . . . . .
H00F H 0.6067 0.3535 0.8189 0.018 Uiso 1 1 calc R U . . .
H00G H 0.6629 0.3035 0.7394 0.018 Uiso 1 1 calc R U . . .
C00A C 0.3940(4) 0.6535(4) 0.4622(3) 0.0150(10) Uani 1 1 d . . . . .
C00B C 0.3433(4) 0.5958(4) 0.6957(4) 0.0244(12) Uani 1 1 d . . . . .
H00I H 0.3140 0.5808 0.6458 0.029 Uiso 1 1 calc R U . . .
C00C C 0.4622(4) 0.5684(4) 0.7144(3) 0.0167(10) Uani 1 1 d . . . . .
C00D C 0.8557(4) 0.6419(4) 0.5300(4) 0.0186(10) Uani 1 1 d . . . . .
C00E C 0.3691(4) 0.3311(4) 0.8521(4) 0.0189(10) Uani 1 1 d . . . . .
C00F C 0.6975(4) 0.5173(4) 0.6409(4) 0.0154(10) Uani 1 1 d . . . . .
H00J H 0.7565 0.4578 0.6292 0.018 Uiso 1 1 calc R U . . .
H00K H 0.7196 0.5159 0.7057 0.018 Uiso 1 1 calc R U . . .
C00H C 0.3302(4) 0.7458(4) 0.4377(4) 0.0174(10) Uani 1 1 d . . . . .
C00J C 1.0548(4) 0.5615(4) 0.5928(4) 0.0246(11) Uani 1 1 d . . . . .
H00L H 1.1117 0.5074 0.6435 0.030 Uiso 1 1 calc R U . . .
C00K C 0.9381(4) 0.5627(4) 0.6054(4) 0.0218(11) Uani 1 1 d . . . . .
H00M H 0.9152 0.5102 0.6646 0.026 Uiso 1 1 calc R U . . .
C00L C 0.2531(4) 0.3458(4) 0.8320(4) 0.0227(11) Uani 1 1 d . . . . .
H00N H 0.2324 0.3296 0.7793 0.027 Uiso 1 1 calc R U . . .
C00M C 0.6366(4) 0.7488(4) 0.5916(4) 0.0207(11) Uani 1 1 d . . . . .
C00N C 0.5046(4) 0.5890(4) 0.7883(4) 0.0223(11) Uani 1 1 d . . . . .
H00O H 0.5858 0.5685 0.8023 0.027 Uiso 1 1 calc R U . . .
C00O C 0.3988(4) 0.3549(4) 0.9300(4) 0.0235(11) Uani 1 1 d . . . . .
H00P H 0.4779 0.3443 0.9451 0.028 Uiso 1 1 calc R U . . .
C00P C 0.4284(5) 0.6395(5) 0.8415(4) 0.0333(13) Uani 1 1 d . . . . .
H00Q H 0.4575 0.6549 0.8912 0.040 Uiso 1 1 calc R U . . .
C00R C 0.2554(4) 0.8541(4) 0.4130(4) 0.0185(10) Uani 1 1 d . . . . .
C00T C 0.5515(4) 0.1382(4) 0.8533(4) 0.0182(10) Uani 1 1 d . . . . .
C00U C 0.3091(5) 0.6679(5) 0.8230(4) 0.0350(14) Uani 1 1 d . . . . .
H00R H 0.2568 0.7025 0.8598 0.042 Uiso 1 1 calc R U . . .
C00V C 0.1554(4) 1.0353(4) 0.2864(4) 0.0269(12) Uani 1 1 d . . . . .
H00S H 0.1354 1.0842 0.2173 0.032 Uiso 1 1 calc R U . . .
C00W C 0.5272(5) 0.8229(4) 0.5542(4) 0.0277(12) Uani 1 1 d . . . . .
H00T H 0.4896 0.8233 0.4989 0.033 Uiso 1 1 calc R U . . .
C00Y C 0.5084(5) 0.0566(4) 0.8495(4) 0.0228(11) Uani 1 1 d . . . . .
H00U H 0.4384 0.0767 0.8117 0.027 Uiso 1 1 calc R U . . .
C01A C 0.2236(4) 0.9276(4) 0.3117(4) 0.0248(11) Uani 1 1 d . . . . .
H01A H 0.2491 0.9034 0.2594 0.030 Uiso 1 1 calc R U . . .
C01B C 0.0413(5) 1.2827(4) 0.2063(4) 0.0309(13) Uani 1 1 d . . . . .
H01B H -0.0030 1.3598 0.1870 0.046 Uiso 1 1 calc R U . . .
H01C H 0.1224 1.2787 0.1891 0.046 Uiso 1 1 calc R U . . .
H01D H 0.0084 1.2510 0.1696 0.046 Uiso 1 1 calc R U . . .
C01C C 0.5274(5) 0.8947(5) 0.6770(5) 0.0352(14) Uani 1 1 d . . . . .
H01E H 0.4902 0.9449 0.7061 0.042 Uiso 1 1 calc R U . . .
C01D C 0.1460(4) 0.9975(4) 0.4638(4) 0.0256(11) Uani 1 1 d . . . . .
H01F H 0.1185 1.0208 0.5163 0.031 Uiso 1 1 calc R U . . .
C01E C 0.6352(5) 0.8219(5) 0.7160(5) 0.0325(13) Uani 1 1 d . . . . .
H01G H 0.6716 0.8222 0.7715 0.039 Uiso 1 1 calc R U . . .
C01F C 0.4739(5) 0.8951(5) 0.5970(5) 0.0348(14) Uani 1 1 d . . . . .
H01H H 0.3999 0.9453 0.5711 0.042 Uiso 1 1 calc R U . . .
C01G C 0.6530(4) 0.1081(4) 0.9102(4) 0.0248(11) Uani 1 1 d . . . . .
H01I H 0.6814 0.1631 0.9150 0.030 Uiso 1 1 calc R U . . .
C01H C 0.7132(5) -0.0028(4) 0.9602(4) 0.0312(13) Uani 1 1 d . . . . .
H01J H 0.7832 -0.0235 0.9983 0.037 Uiso 1 1 calc R U . . .
C01I C 0.6707(5) -0.0827(4) 0.9542(4) 0.0313(13) Uani 1 1 d . . . . .
H01K H 0.7129 -0.1581 0.9869 0.038 Uiso 1 1 calc R U . . .
C01J C 1.1117(8) -0.0472(7) 0.8384(9) 0.092(4) Uani 1 1 d . . . . .
H01L H 1.1325 -0.1075 0.9069 0.110 Uiso 1 1 calc R U . . .
H01M H 1.0656 -0.0696 0.8013 0.110 Uiso 1 1 calc R U . . .
C010 C 1.0058(5) 0.7164(5) 0.4324(4) 0.0338(14) Uani 1 1 d . . . . .
H01N H 1.0289 0.7689 0.3733 0.041 Uiso 1 1 calc R U . . .
C011 C 1.0878(4) 0.6385(5) 0.5073(4) 0.0270(12) Uani 1 1 d . . . . .
H01O H 1.1671 0.6380 0.4998 0.032 Uiso 1 1 calc R U . . .
C012 C 0.2680(5) 0.6453(5) 0.7510(4) 0.0347(15) Uani 1 1 d . . . . .
H01P H 0.1866 0.6638 0.7387 0.042 Uiso 1 1 calc R U . . .
C013 C 0.1673(5) 0.3837(5) 0.8878(4) 0.0335(14) Uani 1 1 d . . . . .
H01Q H 0.0882 0.3926 0.8740 0.040 Uiso 1 1 calc R U . . .
C014 C 0.6893(4) 0.7490(5) 0.6739(4) 0.0276(12) Uani 1 1 d . . . . .
H01R H 0.7628 0.6986 0.7010 0.033 Uiso 1 1 calc R U . . .
C015 C 0.1167(4) 1.0709(4) 0.3630(4) 0.0221(11) Uani 1 1 d . . . . .
C016 C 0.2141(4) 0.8923(4) 0.4877(4) 0.0250(11) Uani 1 1 d . . . . .
H01S H 0.2337 0.8440 0.5569 0.030 Uiso 1 1 calc R U . . .
C017 C 0.1970(5) 0.4087(5) 0.9638(4) 0.0338(14) Uani 1 1 d . . . . .
H01T H 0.1383 0.4359 1.0016 0.041 Uiso 1 1 calc R U . . .
C018 C 0.3128(5) 0.3940(5) 0.9846(4) 0.0306(13) Uani 1 1 d . . . . .
H01U H 0.3329 0.4109 1.0370 0.037 Uiso 1 1 calc R U . . .
C019 C 0.5677(5) -0.0540(4) 0.9010(4) 0.0286(12) Uani 1 1 d . . . . .
H01V H 0.5375 -0.1096 0.8997 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 C00A 2.018(4) . ?
Pt01 C00A 2.018(5) 2_666 ?
Pt01 P1 2.3128(12) . ?
Pt01 P1 2.3128(12) 2_666 ?
Pt01 Ag02 2.9370(3) . ?
Pt01 Ag02 2.9370(3) 2_666 ?
Ag02 P004 2.3973(12) . ?
Ag02 P005 2.4089(12) 2_666 ?
Ag02 C00A 2.676(4) . ?
P1 C00C 1.814(5) . ?
P1 C00G 1.826(4) . ?
P1 C00F 1.819(5) . ?
Cl06 O00Q 1.417(5) . ?
Cl06 O00S 1.430(5) . ?
Cl06 O00X 1.430(5) . ?
Cl06 O00Z 1.420(4) . ?
Cl08 C01J 1.795(10) . ?
Cl09 C01J 1.743(10) . ?
S007 C015 1.768(5) . ?
S007 C01B 1.795(5) . ?
P004 C00M 1.809(5) . ?
P004 C00D 1.820(5) . ?
P004 C00F 1.840(5) . ?
P005 C00T 1.820(5) . ?
P005 C00E 1.821(5) . ?
P005 C00G 1.832(5) . ?
P005 Ag02 2.4090(12) 2_666 ?
C00I C010 1.372(7) . ?
C00I C00D 1.392(7) . ?
C00I H00E 0.9500 . ?
C00G H00F 0.9900 . ?
C00G H00G 0.9900 . ?
C00A C00H 1.210(7) . ?
C00B C012 1.389(8) . ?
C00B C00C 1.389(7) . ?
C00B H00I 0.9500 . ?
C00C C00N 1.387(7) . ?
C00D C00K 1.394(7) . ?
C00E C00L 1.389(7) . ?
C00E C00O 1.401(7) . ?
C00F H00J 0.9900 . ?
C00F H00K 0.9900 . ?
C00H C00R 1.427(6) . ?
C00J C011 1.378(7) . ?
C00J C00K 1.398(7) . ?
C00J H00L 0.9500 . ?
C00K H00M 0.9500 . ?
C00L C013 1.383(8) . ?
C00L H00N 0.9500 . ?
C00M C00W 1.403(7) . ?
C00M C014 1.399(8) . ?
C00N C00P 1.379(8) . ?
C00N H00O 0.9500 . ?
C00O C018 1.380(7) . ?
C00O H00P 0.9500 . ?
C00P C00U 1.392(8) . ?
C00P H00Q 0.9500 . ?
C00R C016 1.397(7) . ?
C00R C01A 1.404(7) . ?
C00T C01G 1.390(7) . ?
C00T C00Y 1.395(7) . ?
C00U C012 1.372(9) . ?
C00U H00R 0.9500 . ?
C00V C015 1.395(8) . ?
C00V C01A 1.393(7) . ?
C00V H00S 0.9500 . ?
C00W C01F 1.378(8) . ?
C00W H00T 0.9500 . ?
C00Y C019 1.392(7) . ?
C00Y H00U 0.9500 . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9800 . ?
C01B H01C 0.9800 . ?
C01B H01D 0.9800 . ?
C01C C01F 1.370(9) . ?
C01C C01E 1.386(8) . ?
C01C H01E 0.9500 . ?
C01D C016 1.368(7) . ?
C01D C015 1.393(7) . ?
C01D H01F 0.9500 . ?
C01E C014 1.379(8) . ?
C01E H01G 0.9500 . ?
C01F H01H 0.9500 . ?
C01G C01H 1.395(7) . ?
C01G H01I 0.9500 . ?
C01H C01I 1.382(9) . ?
C01H H01J 0.9500 . ?
C01I C019 1.381(8) . ?
C01I H01K 0.9500 . ?
C01J H01L 0.9900 . ?
C01J H01M 0.9900 . ?
C010 C011 1.383(8) . ?
C010 H01N 0.9500 . ?
C011 H01O 0.9500 . ?
C012 H01P 0.9500 . ?
C013 C017 1.386(9) . ?
C013 H01Q 0.9500 . ?
C014 H01R 0.9500 . ?
C016 H01S 0.9500 . ?
C017 C018 1.389(8) . ?
C017 H01T 0.9500 . ?
C018 H01U 0.9500 . ?
C019 H01V 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00A Pt01 C00A 180.0 . 2_666 ?
C00A Pt01 P1 92.80(14) . . ?
C00A Pt01 P1 87.20(14) 2_666 . ?
C00A Pt01 P1 87.20(14) . 2_666 ?
C00A Pt01 P1 92.80(14) 2_666 2_666 ?
P1 Pt01 P1 180.0 . 2_666 ?
C00A Pt01 Ag02 62.14(12) . . ?
C00A Pt01 Ag02 117.86(12) 2_666 . ?
P1 Pt01 Ag02 91.28(3) . . ?
P1 Pt01 Ag02 88.72(3) 2_666 . ?
C00A Pt01 Ag02 117.86(12) . 2_666 ?
C00A Pt01 Ag02 62.14(12) 2_666 2_666 ?
P1 Pt01 Ag02 88.72(3) . 2_666 ?
P1 Pt01 Ag02 91.28(3) 2_666 2_666 ?
Ag02 Pt01 Ag02 180.0 . 2_666 ?
P004 Ag02 P005 170.45(4) . 2_666 ?
P004 Ag02 C00A 101.43(10) . . ?
P005 Ag02 C00A 87.77(10) 2_666 . ?
P004 Ag02 Pt01 91.00(3) . . ?
P005 Ag02 Pt01 94.26(3) 2_666 . ?
C00A Ag02 Pt01 41.81(10) . . ?
C00C P1 C00G 101.9(2) . . ?
C00C P1 C00F 108.3(2) . . ?
C00G P1 C00F 101.6(2) . . ?
C00C P1 Pt01 119.72(16) . . ?
C00G P1 Pt01 114.55(16) . . ?
C00F P1 Pt01 109.10(16) . . ?
O00Q Cl06 O00S 108.3(3) . . ?
O00Q Cl06 O00X 108.7(4) . . ?
O00S Cl06 O00X 109.5(3) . . ?
O00Q Cl06 O00Z 109.9(3) . . ?
O00S Cl06 O00Z 111.5(3) . . ?
O00X Cl06 O00Z 108.9(3) . . ?
C015 S007 C01B 104.1(3) . . ?
C00M P004 C00D 106.5(2) . . ?
C00M P004 C00F 103.6(2) . . ?
C00D P004 C00F 103.6(2) . . ?
C00M P004 Ag02 112.30(16) . . ?
C00D P004 Ag02 118.06(16) . . ?
C00F P004 Ag02 111.44(16) . . ?
C00T P005 C00E 107.5(2) . . ?
C00T P005 C00G 102.1(2) . . ?
C00E P005 C00G 107.5(2) . . ?
C00T P005 Ag02 115.28(17) . 2_666 ?
C00E P005 Ag02 114.91(16) . 2_666 ?
C00G P005 Ag02 108.51(15) . 2_666 ?
C010 C00I C00D 120.7(5) . . ?
C010 C00I H00E 119.6 . . ?
C00D C00I H00E 119.6 . . ?
P1 C00G P005 114.4(2) . . ?
P1 C00G H00F 108.7 . . ?
P005 C00G H00F 108.7 . . ?
P1 C00G H00G 108.7 . . ?
P005 C00G H00G 108.7 . . ?
H00F C00G H00G 107.6 . . ?
C00H C00A Pt01 178.8(4) . . ?
C00H C00A Ag02 103.7(3) . . ?
Pt01 C00A Ag02 76.05(14) . . ?
C012 C00B C00C 119.2(5) . . ?
C012 C00B H00I 120.4 . . ?
C00C C00B H00I 120.4 . . ?
C00N C00C C00B 120.2(5) . . ?
C00N C00C P1 121.0(4) . . ?
C00B C00C P1 118.2(4) . . ?
C00I C00D C00K 119.5(5) . . ?
C00I C00D P004 117.6(4) . . ?
C00K C00D P004 122.9(4) . . ?
C00L C00E C00O 119.3(5) . . ?
C00L C00E P005 117.7(4) . . ?
C00O C00E P005 123.0(4) . . ?
P1 C00F P004 114.9(2) . . ?
P1 C00F H00J 108.6 . . ?
P004 C00F H00J 108.6 . . ?
P1 C00F H00K 108.6 . . ?
P004 C00F H00K 108.6 . . ?
H00J C00F H00K 107.5 . . ?
C00A C00H C00R 177.6(5) . . ?
C011 C00J C00K 120.3(5) . . ?
C011 C00J H00L 119.8 . . ?
C00K C00J H00L 119.8 . . ?
C00D C00K C00J 119.3(5) . . ?
C00D C00K H00M 120.4 . . ?
C00J C00K H00M 120.4 . . ?
C013 C00L C00E 120.7(5) . . ?
C013 C00L H00N 119.7 . . ?
C00E C00L H00N 119.7 . . ?
C00W C00M C014 118.6(5) . . ?
C00W C00M P004 119.6(4) . . ?
C014 C00M P004 121.7(4) . . ?
C00P C00N C00C 119.7(5) . . ?
C00P C00N H00O 120.1 . . ?
C00C C00N H00O 120.1 . . ?
C018 C00O C00E 119.8(5) . . ?
C018 C00O H00P 120.1 . . ?
C00E C00O H00P 120.1 . . ?
C00N C00P C00U 120.5(5) . . ?
C00N C00P H00Q 119.7 . . ?
C00U C00P H00Q 119.7 . . ?
C016 C00R C01A 117.4(4) . . ?
C016 C00R C00H 121.7(4) . . ?
C01A C00R C00H 120.8(5) . . ?
C01G C00T C00Y 119.5(5) . . ?
C01G C00T P005 122.9(4) . . ?
C00Y C00T P005 117.4(4) . . ?
C012 C00U C00P 119.3(5) . . ?
C012 C00U H00R 120.4 . . ?
C00P C00U H00R 120.4 . . ?
C015 C00V C01A 119.5(5) . . ?
C015 C00V H00S 120.2 . . ?
C01A C00V H00S 120.2 . . ?
C00M C00W C01F 120.4(5) . . ?
C00M C00W H00T 119.8 . . ?
C01F C00W H00T 119.8 . . ?
C00T C00Y C019 120.1(5) . . ?
C00T C00Y H00U 119.9 . . ?
C019 C00Y H00U 119.9 . . ?
C00R C01A C00V 121.4(5) . . ?
C00R C01A H01A 119.3 . . ?
C00V C01A H01A 119.3 . . ?
S007 C01B H01B 109.5 . . ?
S007 C01B H01C 109.5 . . ?
H01B C01B H01C 109.5 . . ?
S007 C01B H01D 109.5 . . ?
H01B C01B H01D 109.5 . . ?
H01C C01B H01D 109.5 . . ?
C01F C01C C01E 120.8(6) . . ?
C01F C01C H01E 119.6 . . ?
C01E C01C H01E 119.6 . . ?
C016 C01D C015 120.6(5) . . ?
C016 C01D H01F 119.7 . . ?
C015 C01D H01F 119.7 . . ?
C014 C01E C01C 119.7(6) . . ?
C014 C01E H01G 120.1 . . ?
C01C C01E H01G 120.1 . . ?
C01C C01F C00W 120.1(5) . . ?
C01C C01F H01H 120.0 . . ?
C00W C01F H01H 120.0 . . ?
C00T C01G C01H 120.0(5) . . ?
C00T C01G H01I 120.0 . . ?
C01H C01G H01I 120.0 . . ?
C01I C01H C01G 119.8(5) . . ?
C01I C01H H01J 120.1 . . ?
C01G C01H H01J 120.1 . . ?
C01H C01I C019 120.7(5) . . ?
C01H C01I H01K 119.7 . . ?
C019 C01I H01K 119.7 . . ?
Cl09 C01J Cl08 112.2(5) . . ?
Cl09 C01J H01L 109.2 . . ?
Cl08 C01J H01L 109.2 . . ?
Cl09 C01J H01M 109.2 . . ?
Cl08 C01J H01M 109.2 . . ?
H01L C01J H01M 107.9 . . ?
C00I C010 C011 120.0(5) . . ?
C00I C010 H01N 120.0 . . ?
C011 C010 H01N 120.0 . . ?
C00J C011 C010 120.2(5) . . ?
C00J C011 H01O 119.9 . . ?
C010 C011 H01O 119.9 . . ?
C00U C012 C00B 121.0(5) . . ?
C00U C012 H01P 119.5 . . ?
C00B C012 H01P 119.5 . . ?
C017 C013 C00L 119.8(5) . . ?
C017 C013 H01Q 120.1 . . ?
C00L C013 H01Q 120.1 . . ?
C01E C014 C00M 120.5(5) . . ?
C01E C014 H01R 119.8 . . ?
C00M C014 H01R 119.8 . . ?
C00V C015 C01D 119.3(5) . . ?
C00V C015 S007 123.7(4) . . ?
C01D C015 S007 117.0(4) . . ?
C01D C016 C00R 121.7(5) . . ?
C01D C016 H01S 119.2 . . ?
C00R C016 H01S 119.2 . . ?
C013 C017 C018 119.9(5) . . ?
C013 C017 H01T 120.0 . . ?
C018 C017 H01T 120.0 . . ?
C00O C018 C017 120.5(6) . . ?
C00O C018 H01U 119.7 . . ?
C017 C018 H01U 119.7 . . ?
C01I C019 C00Y 119.7(5) . . ?
C01I C019 H01V 120.1 . . ?
C00Y C019 H01V 120.1 . . ?

_refine_diff_density_max         1.031
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.192


_exptl_crystal_preparation       'Charge Transport'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1890668'
loop_
_audit_author_name
_audit_author_address
'Ping Duan'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H60 Cl3 Cu O4 P4 Pt S2'
_chemical_formula_weight         1506.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6173(8)
_cell_length_b                   11.6518(8)
_cell_length_c                   24.0238(17)
_cell_angle_alpha                76.323(2)
_cell_angle_beta                 87.623(3)
_cell_angle_gamma                83.630(3)
_cell_volume                     3139.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.910
_shelx_estimated_absorpt_T_min   0.760
_shelx_estimated_absorpt_T_max   0.760
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87711
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.201
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11055
_reflns_number_gt                10255
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+20.9121P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11055
_refine_ls_number_parameters     746
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt 0.47652(2) 0.42328(2) 0.69664(2) 0.01254(7) Uani 1 1 d . . . . .
Cu02 Cu 0.42878(5) 0.36295(5) 0.81393(3) 0.01401(13) Uani 1 1 d . . . . .
P1 P 0.47999(11) 0.22757(11) 0.69136(5) 0.0139(3) Uani 1 1 d . . . . .
P2 P 0.38179(11) 0.18344(11) 0.81437(5) 0.0133(3) Uani 1 1 d . . . . .
P3 P 0.42780(11) 0.53634(11) 0.83685(5) 0.0130(3) Uani 1 1 d . . . . .
P4 P 0.44690(11) 0.61664(11) 0.70695(5) 0.0126(3) Uani 1 1 d . . . . .
Cl07 Cl 0.77784(11) -0.16374(11) 0.80883(6) 0.0233(3) Uani 1 1 d . . . . .
S008 S 0.10397(14) 0.54989(15) 0.35406(7) 0.0351(4) Uani 1 1 d . . . . .
S009 S 1.02559(15) 0.1708(2) 0.97882(7) 0.0512(5) Uani 1 1 d . . . . .
O00C O 0.8553(4) -0.0862(4) 0.7743(2) 0.0333(10) Uani 1 1 d . . . . .
C00E C 0.4796(4) 0.1254(4) 0.7625(2) 0.0160(10) Uani 1 1 d . . . . .
H00A H 0.5593 0.1102 0.7775 0.019 Uiso 1 1 calc R U . . .
H00B H 0.4555 0.0487 0.7587 0.019 Uiso 1 1 calc R U . . .
C00B C 0.3909(4) 0.4702(4) 0.6231(2) 0.0153(10) Uani 1 1 d . . . . .
O00A O 0.6598(3) -0.1231(4) 0.79156(18) 0.0288(9) Uani 1 1 d . . . . .
O00F O 0.8055(4) -0.2820(4) 0.8007(2) 0.0428(12) Uani 1 1 d . . . . .
C00G C 0.2538(5) 0.7811(5) 0.7096(2) 0.0184(11) Uani 1 1 d . U . . .
H00C H 0.3104 0.8342 0.7091 0.022 Uiso 1 1 calc R U . . .
O00I O 0.7888(4) -0.1631(5) 0.8680(2) 0.0449(12) Uani 1 1 d . . . . .
C00N C 0.3449(4) 0.4877(4) 0.5776(2) 0.0176(11) Uani 1 1 d . . . . .
C00O C 0.3488(5) 0.4693(5) 0.4772(2) 0.0216(11) Uani 1 1 d . . . . .
H00D H 0.4278 0.4377 0.4812 0.026 Uiso 1 1 calc R U . . .
C00P C 0.2980(4) 0.6236(4) 0.8554(2) 0.0143(10) Uani 1 1 d . . . . .
C00Q C 0.6110(4) 0.1847(4) 0.6542(2) 0.0174(11) Uani 1 1 d . . . . .
C00R C 0.2335(4) 0.1788(5) 0.7951(2) 0.0159(10) Uani 1 1 d . . . . .
C00S C 0.7121(5) 0.1281(5) 0.6826(2) 0.0220(12) Uani 1 1 d . . . . .
H00E H 0.7116 0.1030 0.7232 0.026 Uiso 1 1 calc R U . . .
C00T C 0.2945(5) 0.4819(5) 0.4255(2) 0.0235(12) Uani 1 1 d . . . . .
H00F H 0.3367 0.4589 0.3944 0.028 Uiso 1 1 calc R U . . .
C00U C 0.2887(4) 0.5026(5) 0.5237(2) 0.0177(11) Uani 1 1 d . . . . .
C00V C 0.2516(5) 0.2469(5) 0.6541(2) 0.0211(11) Uani 1 1 d . . . . .
H00G H 0.2390 0.3167 0.6684 0.025 Uiso 1 1 calc R U . . .
C00W C 0.2108(5) 0.5933(5) 0.7043(2) 0.0231(12) Uani 1 1 d . . . . .
H00H H 0.2348 0.5145 0.7010 0.028 Uiso 1 1 calc R U . . .
C00X C 0.5118(5) 0.7289(4) 0.6530(2) 0.0174(11) Uani 1 1 d . . . . .
C00Y C 0.7497(4) 0.2982(5) 0.8416(2) 0.0204(11) Uani 1 1 d . . . . .
C00Z C 0.6130(5) 0.2215(5) 0.5943(2) 0.0217(11) Uani 1 1 d . . . . .
H00I H 0.5454 0.2613 0.5745 0.026 Uiso 1 1 calc R U . . .
C00H C 0.5300(4) 0.5233(4) 0.8943(2) 0.0147(10) Uani 1 1 d . . . . .
C00D C 0.5864(4) 0.3691(4) 0.7633(2) 0.0160(10) Uani 1 1 d . . . . .
C00J C 0.3620(4) 0.1854(4) 0.6558(2) 0.0151(10) Uani 1 1 d . . . . .
C00K C 0.4952(4) 0.6360(4) 0.7757(2) 0.0145(10) Uani 1 1 d . . . . .
H00K H 0.4747 0.7195 0.7781 0.017 Uiso 1 1 calc R U . . .
H00L H 0.5805 0.6191 0.7778 0.017 Uiso 1 1 calc R U . . .
C00L C 0.6611(4) 0.3347(5) 0.7995(2) 0.0174(11) Uani 1 1 d . . . . .
C00M C 0.2924(4) 0.6719(5) 0.7062(2) 0.0179(11) Uani 1 1 d . . . . .
C01B C 0.3042(5) 0.7283(5) 0.8738(2) 0.0203(11) Uani 1 1 d . . . . .
H01A H 0.3773 0.7554 0.8769 0.024 Uiso 1 1 calc R U . . .
C01C C 0.7810(5) 0.1763(5) 0.8656(2) 0.0257(12) Uani 1 1 d . . . . .
H01B H 0.7435 0.1180 0.8537 0.031 Uiso 1 1 calc R U . . .
C01D C 0.8124(5) 0.1088(5) 0.6516(3) 0.0273(13) Uani 1 1 d . . . . .
H01C H 0.8807 0.0708 0.6712 0.033 Uiso 1 1 calc R U . . .
C01E C 0.1604(5) 0.2065(5) 0.6315(3) 0.0260(12) Uani 1 1 d . . . . .
H01D H 0.0851 0.2480 0.6310 0.031 Uiso 1 1 calc R U . . .
C01F C 0.6499(5) 0.8726(5) 0.6224(3) 0.0240(12) Uani 1 1 d . . . . .
H01E H 0.7094 0.9149 0.6311 0.029 Uiso 1 1 calc R U . . .
C01G C 0.0894(5) 0.6516(5) 0.8638(3) 0.0279(13) Uani 1 1 d . . . . .
H01F H 0.0158 0.6266 0.8595 0.033 Uiso 1 1 calc R U . . .
C01H C 0.1725(5) 0.5492(5) 0.5162(2) 0.0232(12) Uani 1 1 d . . . . .
H01G H 0.1301 0.5731 0.5470 0.028 Uiso 1 1 calc R U . . .
C01I C 0.6859(5) 0.4894(5) 0.9830(2) 0.0236(12) Uani 1 1 d . . . . .
H01H H 0.7389 0.4785 1.0134 0.028 Uiso 1 1 calc R U . . .
C01J C 0.6771(5) 0.5944(5) 0.9409(2) 0.0233(12) Uani 1 1 d . . . . .
H01I H 0.7250 0.6546 0.9423 0.028 Uiso 1 1 calc R U . . .
C01K C 0.8144(5) 0.1444(5) 0.5924(3) 0.0285(13) Uani 1 1 d . . . . .
H01J H 0.8837 0.1313 0.5714 0.034 Uiso 1 1 calc R U . . .
C01L C 0.6179(5) 0.4008(5) 0.9809(2) 0.0232(12) Uani 1 1 d . . . . .
H01K H 0.6243 0.3287 1.0095 0.028 Uiso 1 1 calc R U . . .
C01M C 0.2034(5) 0.7922(5) 0.8874(2) 0.0249(12) Uani 1 1 d . . . . .
H01L H 0.2077 0.8624 0.9006 0.030 Uiso 1 1 calc R U . . .
C01N C 0.2874(6) 0.0468(5) 0.6106(3) 0.0321(14) Uani 1 1 d . . . . .
H01M H 0.2996 -0.0213 0.5950 0.039 Uiso 1 1 calc R U . . .
C01O C 0.8075(5) 0.3819(6) 0.8591(2) 0.0260(12) Uani 1 1 d . . . . .
H01N H 0.7887 0.4639 0.8422 0.031 Uiso 1 1 calc R U . . .
C01P C 0.5254(6) 0.8318(5) 0.5535(2) 0.0270(13) Uani 1 1 d . . . . .
H01O H 0.4998 0.8462 0.5151 0.032 Uiso 1 1 calc R U . . .
C01Q C 0.1448(6) 0.8239(6) 0.7134(3) 0.0362(15) Uani 1 1 d . . . . .
H01P H 0.1248 0.9033 0.7167 0.043 Uiso 1 1 calc R U . . .
C01R C 0.1943(5) 0.4616(6) 0.3140(2) 0.0262(13) Uani 1 1 d . . . . .
H01Q H 0.1592 0.4681 0.2768 0.039 Uiso 1 1 calc R U . . .
H01R H 0.2711 0.4902 0.3080 0.039 Uiso 1 1 calc R U . . .
H01S H 0.2018 0.3784 0.3354 0.039 Uiso 1 1 calc R U . . .
C01S C 0.0731(5) 0.0741(6) 0.7815(2) 0.0282(13) Uani 1 1 d . . . . .
H01T H 0.0425 0.0019 0.7813 0.034 Uiso 1 1 calc R U . . .
C01T C 0.6132(5) 0.8925(5) 0.5663(3) 0.0280(13) Uani 1 1 d . . . . .
H01U H 0.6483 0.9476 0.5367 0.034 Uiso 1 1 calc R U . . .
C01U C 0.4102(6) -0.0935(5) 0.9865(2) 0.0293(14) Uani 1 1 d . . . . .
H01V H 0.4139 -0.1499 1.0223 0.035 Uiso 1 1 calc R U . . .
C01V C 0.4867(5) -0.0232(5) 0.8909(2) 0.0211(11) Uani 1 1 d . . . . .
H01W H 0.5428 -0.0318 0.8619 0.025 Uiso 1 1 calc R U . . .
C01W C 0.0012(5) 0.1800(6) 0.7706(2) 0.0290(13) Uani 1 1 d . . . . .
H01X H -0.0776 0.1806 0.7614 0.035 Uiso 1 1 calc R U . . .
C01X C 0.0440(5) 0.2848(6) 0.7733(2) 0.0268(13) Uani 1 1 d . . . . .
H01Y H -0.0056 0.3571 0.7665 0.032 Uiso 1 1 calc R U . . .
C01Y C 0.7133(6) 0.1996(5) 0.5641(3) 0.0315(14) Uani 1 1 d . . . . .
H01Z H 0.7137 0.2225 0.5234 0.038 Uiso 1 1 calc R U . . .
C01Z C 0.0968(5) 0.7546(5) 0.8820(2) 0.0272(13) Uani 1 1 d . . . . .
H02A H 0.0281 0.7997 0.8907 0.033 Uiso 1 1 calc R U . . .
C01A C 0.4753(5) 0.7508(5) 0.5962(2) 0.0245(12) Uani 1 1 d . . . . .
H02B H 0.4155 0.7093 0.5871 0.029 Uiso 1 1 calc R U . . .
C02B C 1.0785(9) 0.3035(11) 0.9901(4) 0.088(4) Uani 1 1 d . . . . .
H02C H 1.1373 0.2815 1.0199 0.132 Uiso 1 1 calc R U . . .
H02D H 1.1129 0.3465 0.9544 0.132 Uiso 1 1 calc R U . . .
H02E H 1.0141 0.3544 1.0022 0.132 Uiso 1 1 calc R U . . .
C010 C 0.5400(5) 0.4176(5) 0.9365(2) 0.0190(11) Uani 1 1 d . . . . .
H02F H 0.4932 0.3565 0.9350 0.023 Uiso 1 1 calc R U . . .
C011 C 0.1798(5) 0.5276(5) 0.4186(2) 0.0219(12) Uani 1 1 d . . . . .
C012 C 0.5991(5) 0.6120(5) 0.8968(2) 0.0187(11) Uani 1 1 d . . . . .
H02G H 0.5930 0.6844 0.8684 0.022 Uiso 1 1 calc R U . . .
C013 C 0.1901(5) 0.5849(5) 0.8519(2) 0.0209(11) Uani 1 1 d . . . . .
H02H H 0.1853 0.5120 0.8413 0.025 Uiso 1 1 calc R U . . .
C014 C 0.1892(5) 0.0731(5) 0.7927(2) 0.0215(11) Uani 1 1 d . . . . .
H02I H 0.2388 0.0009 0.7987 0.026 Uiso 1 1 calc R U . . .
C015 C 0.3983(5) 0.0690(4) 0.8805(2) 0.0165(10) Uani 1 1 d . . . . .
C016 C 0.6001(5) 0.7916(5) 0.6656(2) 0.0202(11) Uani 1 1 d . . . . .
H02J H 0.6257 0.7783 0.7039 0.024 Uiso 1 1 calc R U . . .
C017 C 0.3795(5) 0.0845(5) 0.6338(2) 0.0209(11) Uani 1 1 d . . . . .
H02K H 0.4542 0.0417 0.6347 0.025 Uiso 1 1 calc R U . . .
C018 C 0.1186(5) 0.5610(5) 0.4645(2) 0.0244(12) Uani 1 1 d . . . . .
H02L H 0.0395 0.5921 0.4602 0.029 Uiso 1 1 calc R U . . .
C019 C 0.1602(5) 0.2839(5) 0.7859(2) 0.0200(11) Uani 1 1 d . . . . .
H02M H 0.1894 0.3556 0.7882 0.024 Uiso 1 1 calc R U . . .
C020 C 0.1780(6) 0.1071(5) 0.6098(3) 0.0350(15) Uani 1 1 d . . . . .
H02N H 0.1151 0.0797 0.5943 0.042 Uiso 1 1 calc R U . . .
C021 C 0.9219(5) 0.2260(6) 0.9246(2) 0.0326(15) Uani 1 1 d . . . . .
C022 C 0.3222(5) -0.0011(5) 0.9764(3) 0.0292(13) Uani 1 1 d . . . . .
H02O H 0.2664 0.0073 1.0056 0.035 Uiso 1 1 calc R U . . .
C023 C 0.0928(5) 0.6335(6) 0.7072(3) 0.0341(15) Uani 1 1 d . . . . .
H02P H 0.0358 0.5819 0.7057 0.041 Uiso 1 1 calc R U . . .
C024 C 0.3156(5) 0.0794(5) 0.9236(2) 0.0262(12) Uani 1 1 d . . . . .
H02Q H 0.2545 0.1421 0.9166 0.031 Uiso 1 1 calc R U . . .
C025 C 0.8667(5) 0.1421(6) 0.9066(3) 0.0324(15) Uani 1 1 d . . . . .
H02R H 0.8876 0.0601 0.9226 0.039 Uiso 1 1 calc R U . . .
C026 C 0.8923(5) 0.3475(6) 0.9008(3) 0.0314(14) Uani 1 1 d . . . . .
H02S H 0.9297 0.4056 0.9130 0.038 Uiso 1 1 calc R U . . .
C027 C 0.0591(6) 0.7486(6) 0.7124(3) 0.0375(16) Uani 1 1 d . . . . .
H02T H -0.0205 0.7759 0.7153 0.045 Uiso 1 1 calc R U . . .
C028 C 0.4928(6) -0.1031(5) 0.9441(2) 0.0268(13) Uani 1 1 d . . . . .
H02U H 0.5545 -0.1651 0.9514 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl -0.1013(7) 0.1504(7) 0.4401(3) 0.148(2) Uiso 0.66 1 d D . P . .
Cl2 Cl 0.0985(8) 0.2315(8) 0.4736(4) 0.163(3) Uiso 0.66 1 d D . P . .
Cl3 Cl 0.0297(17) 0.0560(15) 0.4881(9) 0.326(8) Uiso 0.66 1 d . . P . .
C1 C 0.0358(15) 0.1844(17) 0.4250(8) 0.159(7) Uiso 1 1 d D . . . .
H1A H 0.0846 0.1685 0.3939 0.190 Uiso 1 1 d R U . . .
H1B H -0.0381 0.2257 0.4124 0.190 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 C00B 1.994(5) . ?
Pt01 C00D 2.027(5) . ?
Pt01 P1 2.3095(13) . ?
Pt01 P4 2.3110(12) . ?
Pt01 Cu02 2.7861(6) . ?
Cu02 C00D 2.155(5) . ?
Cu02 P3 2.2149(14) . ?
Cu02 P2 2.2171(14) . ?
P1 C00Q 1.815(5) . ?
P1 C00J 1.816(5) . ?
P1 C00E 1.838(5) . ?
P2 C00R 1.813(5) . ?
P2 C015 1.818(5) . ?
P2 C00E 1.847(5) . ?
P3 C00P 1.824(5) . ?
P3 C00H 1.827(5) . ?
P3 C00K 1.850(5) . ?
P4 C00X 1.815(5) . ?
P4 C00M 1.838(5) . ?
P4 C00K 1.837(5) . ?
Cl07 O00I 1.434(5) . ?
Cl07 O00F 1.437(4) . ?
Cl07 O00C 1.442(4) . ?
Cl07 O00A 1.444(4) . ?
S008 C011 1.765(5) . ?
S008 C01R 1.797(6) . ?
S009 C021 1.768(6) . ?
S009 C02B 1.807(11) . ?
C00B C00N 1.202(7) . ?
C00G C01Q 1.316(9) . ?
C00G C00M 1.321(8) . ?
C00N C00U 1.437(7) . ?
C00O C00T 1.387(8) . ?
C00O C00U 1.402(8) . ?
C00P C013 1.390(8) . ?
C00P C01B 1.402(7) . ?
C00Q C00S 1.400(8) . ?
C00Q C00Z 1.401(8) . ?
C00R C019 1.389(7) . ?
C00R C014 1.400(7) . ?
C00S C01D 1.382(8) . ?
C00T C011 1.381(8) . ?
C00U C01H 1.401(8) . ?
C00V C01E 1.386(8) . ?
C00V C00J 1.395(7) . ?
C00W C00M 1.398(8) . ?
C00W C023 1.404(8) . ?
C00X C016 1.405(8) . ?
C00X C01A 1.402(8) . ?
C00Y C01O 1.393(8) . ?
C00Y C01C 1.412(8) . ?
C00Y C00L 1.432(7) . ?
C00Z C01Y 1.379(8) . ?
C00H C012 1.391(7) . ?
C00H C010 1.395(7) . ?
C00D C00L 1.220(7) . ?
C00J C017 1.391(7) . ?
C01B C01M 1.387(8) . ?
C01C C025 1.389(8) . ?
C01D C01K 1.384(9) . ?
C01E C020 1.371(9) . ?
C01F C016 1.382(8) . ?
C01F C01T 1.390(9) . ?
C01G C01Z 1.382(9) . ?
C01G C013 1.390(8) . ?
C01H C018 1.386(8) . ?
C01I C01L 1.379(8) . ?
C01I C01J 1.387(8) . ?
C01J C012 1.386(8) . ?
C01K C01Y 1.396(9) . ?
C01L C010 1.391(8) . ?
C01M C01Z 1.380(9) . ?
C01N C017 1.385(8) . ?
C01N C020 1.381(9) . ?
C01O C026 1.393(8) . ?
C01P C01T 1.387(9) . ?
C01P C01A 1.378(8) . ?
C01Q C027 1.402(10) . ?
C01S C01W 1.387(9) . ?
C01S C014 1.385(8) . ?
C01U C022 1.384(9) . ?
C01U C028 1.387(9) . ?
C01V C028 1.390(8) . ?
C01V C015 1.386(7) . ?
C01W C01X 1.384(9) . ?
C01X C019 1.394(8) . ?
C011 C018 1.397(8) . ?
C015 C024 1.400(8) . ?
C021 C025 1.382(10) . ?
C021 C026 1.406(10) . ?
C022 C024 1.387(8) . ?
C023 C027 1.387(9) . ?
Cl1 C1 1.688(17) . ?
Cl1 Cl3 2.01(2) . ?
Cl2 C1 1.629(16) . ?
Cl2 Cl3 2.224(18) . ?
Cl3 Cl3 1.52(3) 2_556 ?
Cl3 C1 1.87(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00B Pt01 C00D 170.5(2) . . ?
C00B Pt01 P1 88.40(14) . . ?
C00D Pt01 P1 88.61(14) . . ?
C00B Pt01 P4 90.33(14) . . ?
C00D Pt01 P4 93.86(14) . . ?
P1 Pt01 P4 171.96(5) . . ?
C00B Pt01 Cu02 138.86(15) . . ?
C00D Pt01 Cu02 50.21(14) . . ?
P1 Pt01 Cu02 91.16(3) . . ?
P4 Pt01 Cu02 84.59(3) . . ?
C00D Cu02 P3 98.00(14) . . ?
C00D Cu02 P2 101.62(14) . . ?
P3 Cu02 P2 159.97(5) . . ?
C00D Cu02 Pt01 46.28(14) . . ?
P3 Cu02 Pt01 101.73(4) . . ?
P2 Cu02 Pt01 94.78(4) . . ?
C00Q P1 C00J 105.6(2) . . ?
C00Q P1 C00E 107.1(2) . . ?
C00J P1 C00E 102.9(2) . . ?
C00Q P1 Pt01 109.69(17) . . ?
C00J P1 Pt01 118.49(17) . . ?
C00E P1 Pt01 112.30(17) . . ?
C00R P2 C015 102.8(2) . . ?
C00R P2 C00E 108.5(2) . . ?
C015 P2 C00E 104.5(2) . . ?
C00R P2 Cu02 114.86(17) . . ?
C015 P2 Cu02 118.33(17) . . ?
C00E P2 Cu02 107.07(17) . . ?
C00P P3 C00H 106.0(2) . . ?
C00P P3 C00K 105.2(2) . . ?
C00H P3 C00K 102.5(2) . . ?
C00P P3 Cu02 124.51(17) . . ?
C00H P3 Cu02 109.84(17) . . ?
C00K P3 Cu02 106.60(16) . . ?
C00X P4 C00M 103.9(2) . . ?
C00X P4 C00K 104.9(2) . . ?
C00M P4 C00K 103.1(2) . . ?
C00X P4 Pt01 117.20(16) . . ?
C00M P4 Pt01 112.15(18) . . ?
C00K P4 Pt01 114.08(16) . . ?
O00I Cl07 O00F 110.2(3) . . ?
O00I Cl07 O00C 109.6(3) . . ?
O00F Cl07 O00C 109.4(3) . . ?
O00I Cl07 O00A 109.1(3) . . ?
O00F Cl07 O00A 108.7(3) . . ?
O00C Cl07 O00A 109.7(3) . . ?
C011 S008 C01R 103.0(3) . . ?
C021 S009 C02B 103.5(4) . . ?
P1 C00E P2 112.9(3) . . ?
C00N C00B Pt01 173.1(4) . . ?
C01Q C00G C00M 126.6(6) . . ?
C00B C00N C00U 177.2(5) . . ?
C00T C00O C00U 121.0(5) . . ?
C013 C00P C01B 119.1(5) . . ?
C013 C00P P3 119.3(4) . . ?
C01B C00P P3 121.6(4) . . ?
C00S C00Q C00Z 119.3(5) . . ?
C00S C00Q P1 123.1(4) . . ?
C00Z C00Q P1 117.3(4) . . ?
C019 C00R C014 119.5(5) . . ?
C019 C00R P2 117.8(4) . . ?
C014 C00R P2 122.6(4) . . ?
C01D C00S C00Q 120.1(5) . . ?
C011 C00T C00O 120.7(5) . . ?
C01H C00U C00O 117.9(5) . . ?
C01H C00U C00N 121.3(5) . . ?
C00O C00U C00N 120.7(5) . . ?
C01E C00V C00J 120.1(5) . . ?
C00M C00W C023 118.5(5) . . ?
C016 C00X C01A 118.8(5) . . ?
C016 C00X P4 122.5(4) . . ?
C01A C00X P4 118.7(4) . . ?
C01O C00Y C01C 118.9(5) . . ?
C01O C00Y C00L 120.6(5) . . ?
C01C C00Y C00L 120.4(5) . . ?
C01Y C00Z C00Q 119.7(5) . . ?
C012 C00H C010 119.4(5) . . ?
C012 C00H P3 123.1(4) . . ?
C010 C00H P3 117.6(4) . . ?
C00L C00D Pt01 173.6(4) . . ?
C00L C00D Cu02 102.7(4) . . ?
Pt01 C00D Cu02 83.51(19) . . ?
C017 C00J C00V 119.3(5) . . ?
C017 C00J P1 119.4(4) . . ?
C00V C00J P1 121.1(4) . . ?
P4 C00K P3 111.4(3) . . ?
C00D C00L C00Y 178.1(6) . . ?
C00G C00M C00W 117.9(5) . . ?
C00G C00M P4 123.5(4) . . ?
C00W C00M P4 118.5(4) . . ?
C01M C01B C00P 119.8(5) . . ?
C025 C01C C00Y 119.8(6) . . ?
C00S C01D C01K 120.7(5) . . ?
C020 C01E C00V 120.4(5) . . ?
C016 C01F C01T 120.4(5) . . ?
C01Z C01G C013 119.6(6) . . ?
C018 C01H C00U 120.8(5) . . ?
C01L C01I C01J 120.1(5) . . ?
C012 C01J C01I 120.5(5) . . ?
C01D C01K C01Y 119.1(5) . . ?
C01I C01L C010 119.7(5) . . ?
C01Z C01M C01B 120.4(5) . . ?
C017 C01N C020 120.9(5) . . ?
C026 C01O C00Y 121.2(6) . . ?
C01T C01P C01A 120.0(5) . . ?
C00G C01Q C027 117.9(6) . . ?
C01W C01S C014 120.3(6) . . ?
C01P C01T C01F 120.1(5) . . ?
C022 C01U C028 119.5(5) . . ?
C028 C01V C015 119.7(5) . . ?
C01S C01W C01X 120.2(5) . . ?
C01W C01X C019 119.7(5) . . ?
C00Z C01Y C01K 120.9(6) . . ?
C01M C01Z C01G 120.4(5) . . ?
C01P C01A C00X 120.7(6) . . ?
C01L C010 C00H 120.5(5) . . ?
C00T C011 C018 119.1(5) . . ?
C00T C011 S008 124.1(4) . . ?
C018 C011 S008 116.8(4) . . ?
C01J C012 C00H 119.8(5) . . ?
C00P C013 C01G 120.7(5) . . ?
C01S C014 C00R 119.9(5) . . ?
C01V C015 C024 119.4(5) . . ?
C01V C015 P2 124.8(4) . . ?
C024 C015 P2 115.8(4) . . ?
C01F C016 C00X 120.0(5) . . ?
C01N C017 C00J 119.6(5) . . ?
C01H C018 C011 120.5(5) . . ?
C01X C019 C00R 120.4(5) . . ?
C01E C020 C01N 119.7(6) . . ?
C025 C021 C026 120.0(5) . . ?
C025 C021 S009 116.3(5) . . ?
C026 C021 S009 123.7(5) . . ?
C01U C022 C024 120.0(6) . . ?
C027 C023 C00W 120.1(6) . . ?
C022 C024 C015 120.5(5) . . ?
C021 C025 C01C 120.8(6) . . ?
C01O C026 C021 119.2(6) . . ?
C023 C027 C01Q 118.9(6) . . ?
C01V C028 C01U 120.9(5) . . ?
C1 Cl1 Cl3 59.9(8) . . ?
C1 Cl2 Cl3 55.4(8) . . ?
Cl3 Cl3 C1 143(2) 2_556 . ?
Cl3 Cl3 Cl1 97.6(17) 2_556 . ?
C1 Cl3 Cl1 51.5(7) . . ?
Cl3 Cl3 Cl2 165(2) 2_556 . ?
C1 Cl3 Cl2 45.9(6) . . ?
Cl1 Cl3 Cl2 83.3(7) . . ?
Cl2 C1 Cl1 116.2(12) . . ?
Cl2 C1 Cl3 78.7(10) . . ?
Cl1 C1 Cl3 68.6(9) . . ?

_refine_diff_density_max         1.971
_refine_diff_density_min         -1.734
_refine_diff_density_rms         0.141


_exptl_crystal_preparation       'Charge Transport'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1890666'
loop_
_audit_author_name
_audit_author_address
'Ping Duan'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2019-01-14 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C145 H138 Ag2 Cl4 O10 P8 Pt2 S4'
_chemical_formula_weight         3164.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.693(3)
_cell_length_b                   14.440(4)
_cell_length_c                   42.027(11)
_cell_angle_alpha                92.972(8)
_cell_angle_beta                 90.273(8)
_cell_angle_gamma                90.059(8)
_cell_volume                     7086(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9853
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.80

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             3180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.521
_shelx_estimated_absorpt_T_min   0.633
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            107284
_diffrn_reflns_av_unetI/netI     0.1400
_diffrn_reflns_av_R_equivalents  0.1606
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             24713
_reflns_number_gt                13790
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0899P)²+80.8927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00225(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         24713
_refine_ls_number_parameters     1574
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.0885
_refine_ls_wR_factor_ref         0.2392
_refine_ls_wR_factor_gt          0.1966
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.147
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt 0.95915(4) 0.58910(4) 0.38743(2) 0.0394(2) Uani 1 1 d . . . . .
Pt02 Pt 0.45909(4) 0.41081(4) 0.11257(2) 0.0394(2) Uani 1 1 d . . . . .
Ag03 Ag 0.73007(9) 0.58150(9) 0.35844(3) 0.0499(3) Uani 1 1 d . . . . .
Ag04 Ag 0.23012(9) 0.41859(9) 0.14152(3) 0.0497(3) Uani 1 1 d . . . . .
P005 P 0.4522(3) 0.5663(3) 0.10476(9) 0.0398(9) Uani 1 1 d . . . . .
P006 P 0.7209(3) 0.7448(3) 0.35481(10) 0.0503(11) Uani 1 1 d . . . . .
P007 P 0.4599(3) 0.2531(3) 0.11428(9) 0.0407(9) Uani 1 1 d . . . . .
P008 P 0.9593(3) 0.7475(3) 0.38577(9) 0.0406(9) Uani 1 1 d . . . . .
P009 P 0.9523(3) 0.4336(3) 0.39524(9) 0.0396(9) Uani 1 1 d . . . . .
P00A P 0.7116(3) 0.4197(3) 0.36476(9) 0.0453(10) Uani 1 1 d . . . . .
P00B P 0.2115(3) 0.5805(3) 0.13518(9) 0.0438(10) Uani 1 1 d . . . . .
P00C P 0.2213(3) 0.2551(3) 0.14527(10) 0.0494(11) Uani 1 1 d . . . . .
S1 S 1.5773(3) 0.5424(3) 0.25378(9) 0.0551(11) Uani 1 1 d . . . . .
S3 S 1.0777(3) 0.4577(3) 0.24622(10) 0.0570(11) Uani 1 1 d . . . . .
S2 S 0.3357(4) 0.6682(5) 0.51934(13) 0.0837(17) Uani 1 1 d . . . . .
S4 S -0.1640(4) 0.3314(5) -0.01965(13) 0.0890(19) Uani 1 1 d . . . . .
Cl1 Cl 0.3420(8) 0.9235(5) 0.0924(2) 0.122(3) Uani 1 1 d . . . . .
C00J C 0.8188(11) 0.6041(10) 0.4155(3) 0.038(3) Uani 1 1 d . . . . .
C00K C 0.5336(11) 0.1981(11) 0.1457(3) 0.045(4) Uani 1 1 d . . . . .
C00L C 0.3066(11) 0.6118(10) 0.1027(3) 0.041(3) Uani 1 1 d . . . . .
H00A H 0.2718 0.5892 0.0822 0.049 Uiso 1 1 calc R U . . .
H00F H 0.3107 0.6803 0.1026 0.049 Uiso 1 1 calc R U . . .
C00M C 0.8056(11) 0.3868(10) 0.3968(3) 0.041(4) Uani 1 1 d . . . . .
H00B H 0.8100 0.3183 0.3964 0.049 Uiso 1 1 calc R U . . .
H00C H 0.7710 0.4080 0.4174 0.049 Uiso 1 1 calc R U . . .
C00N C 0.6033(13) 0.4180(11) 0.1381(3) 0.043(4) Uani 1 1 d . . . . .
C00O C 0.7875(12) 0.4323(11) 0.1737(3) 0.044(4) Uani 1 1 d . . . . .
C00P C 1.0271(13) 0.3691(11) 0.3352(4) 0.050(4) Uani 1 1 d . . . . .
H00D H 1.0039 0.4272 0.3277 0.060 Uiso 1 1 calc R U . . .
C00Q C 0.5202(12) 0.6481(12) 0.1321(4) 0.051(4) Uani 1 1 d . . . . .
C00R C 1.2862(11) 0.5685(12) 0.3255(3) 0.047(4) Uani 1 1 d . . . . .
C00S C 0.8498(13) 0.3576(11) 0.1811(4) 0.048(4) Uani 1 1 d . . . . .
H00G H 0.8331 0.2987 0.1710 0.058 Uiso 1 1 calc R U . . .
C00T C 0.2431(13) 0.6594(14) 0.1693(4) 0.057(5) Uani 1 1 d . . . . .
C00U C 0.5728(11) 0.3879(10) 0.3798(3) 0.038(3) Uani 1 1 d . . . . .
C00V C 1.1017(11) 0.5784(10) 0.3618(3) 0.035(3) Uani 1 1 d . . . . .
C00W C 0.7390(11) 0.6107(11) 0.4325(4) 0.042(4) Uani 1 1 d . . . . .
C00X C 1.0193(12) 0.3532(11) 0.3678(4) 0.044(4) Uani 1 1 d . . . . .
C00Y C 1.0330(12) 0.8040(11) 0.3543(4) 0.046(4) Uani 1 1 d . . . . .
C00Z C 1.1285(14) 0.7632(13) 0.4304(4) 0.061(5) Uani 1 1 d . . . . .
H00E H 1.1665 0.7190 0.4166 0.073 Uiso 1 1 calc R U . . .
O5 O -0.0797(13) -0.0602(11) 0.1886(4) 0.101(5) Uani 1 1 d . . . . .
C01Y C 1.1894(12) 0.5762(11) 0.3469(4) 0.045(4) Uani 1 1 d . . . . .
C01Z C 0.9656(12) 0.4511(12) 0.2176(4) 0.046(4) Uani 1 1 d . . . . .
C01A C 0.5294(13) 0.6299(13) 0.1649(4) 0.055(4) Uani 1 1 d . . . . .
H01K H 0.5098 0.5708 0.1721 0.066 Uiso 1 1 calc R U . . .
C01B C 0.6421(12) 0.6261(12) 0.4546(3) 0.046(4) Uani 1 1 d . . . . .
C01C C 0.4832(14) 0.4439(13) 0.3776(4) 0.062(5) Uani 1 1 d . . . . .
H01A H 0.4928 0.4993 0.3666 0.075 Uiso 1 1 calc R U . . .
C01D C 0.9399(13) 0.3663(13) 0.2037(4) 0.060(5) Uani 1 1 d . . . . .
H01L H 0.9822 0.3132 0.2091 0.073 Uiso 1 1 calc R U . . .
C01E C 0.6270(14) 0.2347(13) 0.0689(4) 0.061(5) Uani 1 1 d . . . . .
H01M H 0.6653 0.2790 0.0826 0.073 Uiso 1 1 calc R U . . .
O1 O 0.3180(16) 0.8316(10) 0.0918(4) 0.124(6) Uani 1 1 d . . . . .
C01G C 0.1435(12) 0.3742(13) 0.0449(4) 0.054(4) Uani 1 1 d . . . . .
C01H C 0.8122(13) 0.5204(13) 0.1890(4) 0.057(4) Uani 1 1 d . . . . .
H01N H 0.7668 0.5726 0.1845 0.069 Uiso 1 1 calc R U . . .
C01I C 1.0090(12) 0.4122(12) 0.4339(3) 0.049(4) Uani 1 1 d . . . . .
C01J C 0.5098(12) 0.5878(12) 0.0658(3) 0.048(4) Uani 1 1 d . . . . .
C01K C 0.0732(12) 0.6124(12) 0.1202(4) 0.046(4) Uani 1 1 d . . . . .
C01L C 1.0222(11) 0.7958(11) 0.4226(3) 0.040(3) Uani 1 1 d . . . . .
C01M C 0.5427(15) 0.7143(16) 0.4947(4) 0.078(6) Uani 1 1 d . . . . .
H01B H 0.5427 0.7674 0.5090 0.094 Uiso 1 1 calc R U . . .
C01N C -0.0171(16) 0.5551(14) 0.1226(4) 0.067(5) Uani 1 1 d . . . . .
H01O H -0.0072 0.4988 0.1330 0.080 Uiso 1 1 calc R U . . .
C01O C 0.5366(12) 0.2398(12) 0.1763(3) 0.047(4) Uani 1 1 d . . . . .
H01P H 0.5020 0.2987 0.1802 0.057 Uiso 1 1 calc R U . . .
C01P C 0.4650(15) 0.6511(14) 0.0465(4) 0.069(5) Uani 1 1 d . . . . .
H01Q H 0.4024 0.6887 0.0535 0.083 Uiso 1 1 calc R U . . .
C01Q C -0.1271(15) 0.5763(15) 0.1101(5) 0.071(6) Uani 1 1 d . . . . .
H01R H -0.1892 0.5347 0.1125 0.085 Uiso 1 1 calc R U . . .
C01R C 0.5562(16) 0.7354(13) 0.1222(4) 0.069(5) Uani 1 1 d . . . . .
H01S H 0.5506 0.7485 0.1003 0.083 Uiso 1 1 calc R U . . .
C01S C 0.7422(13) 0.3770(14) 0.3016(4) 0.061(5) Uani 1 1 d . . . . .
H01C H 0.7269 0.4410 0.2994 0.073 Uiso 1 1 calc R U . . .
C01T C 0.7620(16) 0.2502(16) 0.3342(5) 0.077(6) Uani 1 1 d . . . . .
H01D H 0.7571 0.2241 0.3544 0.092 Uiso 1 1 calc R U . . .
C01U C 1.3494(13) 0.6448(12) 0.3186(4) 0.058(4) Uani 1 1 d . . . . .
H01E H 1.3332 0.7043 0.3283 0.069 Uiso 1 1 calc R U . . .
C01V C 1.0963(12) 0.4732(13) 0.4455(4) 0.056(4) Uani 1 1 d . . . . .
H01F H 1.1257 0.5192 0.4325 0.067 Uiso 1 1 calc R U . . .
C01W C 0.6364(15) 0.1098(13) 0.1947(5) 0.066(5) Uani 1 1 d . . . . .
H01T H 0.6744 0.0804 0.2114 0.079 Uiso 1 1 calc R U . . .
C02A C 0.7456(12) 0.7382(13) 0.2901(4) 0.057(4) Uani 1 1 d . . . . .
H02A H 0.7229 0.6754 0.2916 0.068 Uiso 1 1 calc R U . . .
C02B C 0.1365(14) 0.2972(14) 0.0260(4) 0.068(5) Uani 1 1 d . . . . .
H02Q H 0.1959 0.2524 0.0262 0.081 Uiso 1 1 calc R U . . .
C02C C 0.9019(14) 0.5305(13) 0.2105(4) 0.061(5) Uani 1 1 d . . . . .
H02R H 0.9202 0.5895 0.2202 0.073 Uiso 1 1 calc R U . . .
C02D C 0.4613(15) 0.5764(16) 0.4752(5) 0.077(6) Uani 1 1 d . . . . .
H02B H 0.4007 0.5325 0.4750 0.093 Uiso 1 1 calc R U . . .
C02E C 1.0887(13) 0.8015(13) 0.2995(4) 0.056(4) Uani 1 1 d . . . . .
H02C H 1.0942 0.7701 0.2791 0.068 Uiso 1 1 calc R U . . .
C02F C 1.3123(13) 0.4817(13) 0.3116(4) 0.058(5) Uani 1 1 d . . . . .
H02D H 1.2684 0.4293 0.3168 0.070 Uiso 1 1 calc R U . . .
C02G C 0.5819(15) 0.7850(15) 0.3672(5) 0.079(6) Uani 1 1 d D . . . .
C02H C 1.1345(14) 0.8891(14) 0.3042(4) 0.064(5) Uani 1 1 d . . . . .
H02E H 1.1679 0.9195 0.2870 0.077 Uiso 1 1 calc R U . . .
C02I C -0.0440(14) 0.3451(14) 0.0048(4) 0.057(5) Uani 1 1 d . . . . .
C02J C 0.2693(14) 0.2297(12) 0.2395(4) 0.059(5) Uani 1 1 d . . . . .
H02T H 0.2613 0.2686 0.2582 0.070 Uiso 1 1 calc R U . . .
C02K C 0.8151(15) 0.9192(14) 0.2854(4) 0.066(5) Uani 1 1 d . . . . .
H02G H 0.8412 0.9812 0.2840 0.079 Uiso 1 1 calc R U . . .
C02L C 1.0683(16) 0.3009(12) 0.3138(4) 0.066(5) Uani 1 1 d . . . . .
H02H H 1.0712 0.3124 0.2918 0.079 Uiso 1 1 calc R U . . .
C02M C 0.2470(12) 0.2632(12) 0.2102(4) 0.051(4) Uani 1 1 d . . . . .
H02U H 0.2246 0.3260 0.2086 0.061 Uiso 1 1 calc R U . . .
C02N C 0.5802(14) 0.1100(14) 0.1409(4) 0.063(5) Uani 1 1 d . . . . .
H02V H 0.5774 0.0796 0.1203 0.075 Uiso 1 1 calc R U . . .
C02O C 0.2907(13) 0.1136(12) 0.1853(4) 0.050(4) Uani 1 1 d . . . . .
H02W H 0.2969 0.0734 0.1668 0.060 Uiso 1 1 calc R U . . .
C02P C 0.5156(16) 0.7369(16) 0.3845(5) 0.090(7) Uani 1 1 d . . . . .
H02I H 0.5443 0.6785 0.3902 0.108 Uiso 1 1 calc R U . . .
C02Q C 0.5532(13) 0.3069(13) 0.3966(4) 0.062(5) Uani 1 1 d . . . . .
H02J H 0.6154 0.2661 0.3999 0.075 Uiso 1 1 calc R U . . .
C02R C 0.2382(11) 0.3884(12) 0.0675(4) 0.046(4) Uani 1 1 d . . . . .
C02T C 1.1312(14) 0.9326(13) 0.3347(4) 0.063(5) Uani 1 1 d . . . . .
H02K H 1.1648 0.9921 0.3385 0.076 Uiso 1 1 calc R U . . .
C02U C 0.0535(12) 0.4389(14) 0.0445(4) 0.065(5) Uani 1 1 d . . . . .
H02X H 0.0568 0.4933 0.0582 0.078 Uiso 1 1 calc R U . . .
C02V C 0.9685(17) 0.8600(13) 0.4426(4) 0.069(5) Uani 1 1 d . . . . .
H02L H 0.8953 0.8823 0.4368 0.083 Uiso 1 1 calc R U . . .
C02W C 0.3147(14) 0.0810(12) 0.2148(4) 0.059(4) Uani 1 1 d . . . . .
H02Y H 0.3391 0.0188 0.2166 0.070 Uiso 1 1 calc R U . . .
C02X C 0.7562(12) 0.7960(13) 0.3178(4) 0.054(4) Uani 1 1 d . . . . .
C02Y C 0.3036(15) 0.1380(12) 0.2414(4) 0.059(4) Uani 1 1 d . . . . .
H02Z H 0.3195 0.1147 0.2617 0.071 Uiso 1 1 calc R U . . .
C02Z C 1.0118(15) 0.3398(14) 0.4841(4) 0.068(5) Uani 1 1 d . . . . .
H02M H 0.9820 0.2936 0.4971 0.082 Uiso 1 1 calc R U . . .
C03A C 1.0589(16) 0.2629(14) 0.3778(5) 0.074(5) Uani 1 1 d . . . . .
H03A H 1.0575 0.2494 0.3996 0.089 Uiso 1 1 calc R U . . .
C03B C 0.5954(12) 0.5265(13) 0.0546(4) 0.059(5) Uani 1 1 d . . . . .
H03B H 0.6238 0.4796 0.0676 0.071 Uiso 1 1 calc R U . . .
C03C C 0.4673(17) 0.1404(12) 0.0582(4) 0.069(5) Uani 1 1 d . . . . .
H03U H 0.3939 0.1184 0.0638 0.082 Uiso 1 1 calc R U . . .
C03D C 1.5371(16) 0.4436(14) 0.2292(4) 0.078(6) Uani 1 1 d . . . . .
H03C H 1.5942 0.4327 0.2124 0.117 Uiso 1 1 calc R U . . .
H03D H 1.5327 0.3892 0.2421 0.117 Uiso 1 1 calc R U . . .
H03E H 1.4623 0.4544 0.2194 0.117 Uiso 1 1 calc R U . . .
C03E C 0.019(2) -0.0314(17) 0.2064(7) 0.107(8) Uani 1 1 d . . . . .
H05R H 0.0863 -0.0239 0.1924 0.129 Uiso 1 1 calc R U . . .
H05S H 0.0386 -0.0754 0.2229 0.129 Uiso 1 1 calc R U . . .
C03F C 0.2624(18) 0.7524(14) 0.1664(5) 0.082(6) Uani 1 1 d . . . . .
H03V H 0.2579 0.7775 0.1460 0.099 Uiso 1 1 calc R U . . .
C03G C 0.2882(16) 0.8096(17) 0.1925(6) 0.092(8) Uani 1 1 d . . . . .
H03W H 0.3057 0.8732 0.1904 0.110 Uiso 1 1 calc R U . . .
C03H C 1.1795(16) 0.7964(15) 0.4587(4) 0.073(6) Uani 1 1 d . . . . .
H03F H 1.2526 0.7746 0.4648 0.087 Uiso 1 1 calc R U . . .
C03I C -0.0377(16) 0.4246(16) 0.0248(5) 0.080(6) Uani 1 1 d . . . . .
H03X H -0.0974 0.4692 0.0246 0.095 Uiso 1 1 calc R U . . .
C03J C 0.6883(13) 0.4255(12) 0.1535(4) 0.052(4) Uani 1 1 d . . . . .
C03K C 0.6803(14) 0.2039(15) 0.0409(4) 0.070(6) Uani 1 1 d . . . . .
H03Y H 0.7532 0.2266 0.0351 0.084 Uiso 1 1 calc R U . . .
C03L C 0.3597(14) 0.3473(18) 0.4046(4) 0.084(7) Uani 1 1 d . . . . .
H03G H 0.2862 0.3325 0.4125 0.101 Uiso 1 1 calc R U . . .
O3 O 0.471(3) 0.940(2) 0.0885(8) 0.231(15) Uani 1 1 d . . . . .
C03N C 0.6381(13) 0.5360(15) 0.0238(4) 0.072(6) Uani 1 1 d . . . . .
H03Z H 0.6960 0.4951 0.0158 0.086 Uiso 1 1 calc R U . . .
C03O C 1.0967(14) 0.3946(16) 0.4953(4) 0.074(6) Uani 1 1 d . . . . .
H03H H 1.1282 0.3859 0.5158 0.088 Uiso 1 1 calc R U . . .
C03P C -0.131(2) 0.1640(17) 0.1138(6) 0.102(7) Uani 1 1 d . U . . .
H04J H -0.2001 0.1414 0.1043 0.123 Uiso 1 1 calc R U . . .
C03Q C 0.482(2) -0.0654(17) 0.2781(8) 0.148(13) Uani 1 1 d . . . . .
H03T H 0.5420 -0.0925 0.2644 0.222 Uiso 1 1 calc R U . . .
H05I H 0.4675 -0.1060 0.2957 0.222 Uiso 1 1 calc R U . . .
H05J H 0.4117 -0.0590 0.2657 0.222 Uiso 1 1 calc R U . . .
C03S C 0.788(2) 0.1962(18) 0.3076(6) 0.099(8) Uani 1 1 d . . . . .
H03I H 0.8079 0.1331 0.3098 0.118 Uiso 1 1 calc R U . . .
C03T C 0.7680(14) 0.7718(14) 0.2608(4) 0.064(5) Uani 1 1 d . . . . .
H03J H 0.7600 0.7320 0.2422 0.077 Uiso 1 1 calc R U . . .
C03U C 0.9663(13) 0.3494(13) 0.4538(4) 0.060(5) Uani 1 1 d . . . . .
H03K H 0.9039 0.3112 0.4469 0.072 Uiso 1 1 calc R U . . .
C03V C 0.368(2) 0.8313(16) 0.3853(5) 0.097(7) Uani 1 1 d . U . . .
H03S H 0.2950 0.8497 0.3931 0.117 Uiso 1 1 calc R U . . .
C03W C 0.5124(17) 0.6604(16) 0.0161(4) 0.081(6) Uani 1 1 d . . . . .
H04K H 0.4839 0.7076 0.0033 0.097 Uiso 1 1 calc R U . . .
C03X C 0.7636(17) 0.319(2) 0.2748(5) 0.094(8) Uani 1 1 d . . . . .
H03L H 0.7618 0.3428 0.2542 0.112 Uiso 1 1 calc R U . . .
C03Y C 0.5185(19) 0.1074(17) 0.0305(5) 0.093(7) Uani 1 1 d . . . . .
H04L H 0.4803 0.0619 0.0172 0.112 Uiso 1 1 calc R U . . .
C03Z C 0.0423(17) 0.2822(16) 0.0059(5) 0.080(6) Uani 1 1 d . . . . .
H04M H 0.0383 0.2269 -0.0074 0.096 Uiso 1 1 calc R U . . .
C04B C -0.1428(15) 0.6543(17) 0.0951(5) 0.086(7) Uani 1 1 d . . . . .
H04N H -0.2160 0.6701 0.0871 0.103 Uiso 1 1 calc R U . . .
C04C C 0.038(3) 0.147(2) 0.1478(8) 0.142(10) Uani 1 1 d . U . . .
H04O H 0.0747 0.1189 0.1650 0.170 Uiso 1 1 calc R U . . .
C04D C -0.022(2) 0.0651(16) 0.2218(7) 0.139(13) Uani 1 1 d . . . . .
H05T H 0.0392 0.0931 0.2350 0.208 Uiso 1 1 calc R U . . .
H05U H -0.0423 0.1064 0.2048 0.208 Uiso 1 1 calc R U . . .
H05V H -0.0895 0.0554 0.2350 0.208 Uiso 1 1 calc R U . . .
C04E C 0.418(3) 0.885(2) 0.3643(7) 0.142(10) Uani 1 1 d . U . . .
H04A H 0.3802 0.9376 0.3565 0.170 Uiso 1 1 calc R U . . .
C04F C -0.0881(19) 0.2402(16) 0.1042(6) 0.093(7) Uani 1 1 d . U . . .
H04P H -0.1283 0.2777 0.0900 0.112 Uiso 1 1 calc R U . . .
C04G C -0.147(2) 0.2146(15) -0.0291(5) 0.101(8) Uani 1 1 d . . . . .
H04Q H -0.2089 0.1928 -0.0434 0.151 Uiso 1 1 calc R U . . .
H04R H -0.0733 0.2042 -0.0397 0.151 Uiso 1 1 calc R U . . .
H04S H -0.1488 0.1804 -0.0096 0.151 Uiso 1 1 calc R U . . .
C04H C 0.4094(18) 0.7600(15) 0.3954(5) 0.086(6) Uani 1 1 d . U . . .
H04B H 0.3695 0.7234 0.4098 0.103 Uiso 1 1 calc R U . . .
O4 O 0.2883(17) 0.9758(14) 0.0689(5) 0.159(9) Uani 1 1 d . . . . .
C04J C 0.7869(19) 0.229(2) 0.2787(6) 0.108(10) Uani 1 1 d . . . . .
H04C H 0.8025 0.1893 0.2606 0.130 Uiso 1 1 calc R U . . .
C04K C 0.3539(19) 0.7836(17) 0.5297(6) 0.105(8) Uani 1 1 d . . . . .
H04D H 0.2921 0.8048 0.5439 0.157 Uiso 1 1 calc R U . . .
H04E H 0.4276 0.7929 0.5406 0.157 Uiso 1 1 calc R U . . .
H04F H 0.3526 0.8191 0.5104 0.157 Uiso 1 1 calc R U . . .
C04L C 0.522(2) 0.0335(18) 0.2922(6) 0.107(8) Uani 1 1 d . . . . .
H05K H 0.5917 0.0294 0.3054 0.128 Uiso 1 1 calc R U . . .
H05L H 0.5353 0.0769 0.2751 0.128 Uiso 1 1 calc R U . . .
C04M C 0.434(3) 0.137(2) 0.3329(6) 0.118(9) Uani 1 1 d . . . . .
H05M H 0.5052 0.1291 0.3453 0.142 Uiso 1 1 calc R U . . .
H05N H 0.3694 0.1376 0.3480 0.142 Uiso 1 1 calc R U . . .
C04N C 0.288(2) 0.771(2) 0.2226(7) 0.116(11) Uani 1 1 d . . . . .
H04T H 0.3048 0.8092 0.2411 0.139 Uiso 1 1 calc R U . . .
C04O C 0.603(2) 0.7843(15) 0.1747(5) 0.086(7) Uani 1 1 d . . . . .
H04U H 0.6313 0.8308 0.1896 0.103 Uiso 1 1 calc R U . . .
C04R C 0.5995(18) 0.8023(15) 0.1439(5) 0.082(6) Uani 1 1 d . . . . .
H04V H 0.6262 0.8600 0.1369 0.098 Uiso 1 1 calc R U . . .
C04S C -0.064(3) -0.2273(17) 0.1815(6) 0.159(15) Uani 1 1 d . . . . .
H05W H -0.0507 -0.2760 0.1648 0.238 Uiso 1 1 calc R U . . .
H05X H -0.0039 -0.2298 0.1978 0.238 Uiso 1 1 calc R U . . .
H05Y H -0.1387 -0.2370 0.1913 0.238 Uiso 1 1 calc R U . . .
O2 O 0.335(3) 0.963(2) 0.1185(6) 0.221(15) Uani 1 1 d . . . . .
C04V C -0.084(2) 0.116(2) 0.1362(7) 0.126(9) Uani 1 1 d . U . . .
H04W H -0.1217 0.0652 0.1449 0.152 Uiso 1 1 calc R U . . .
C010 C 0.5210(12) 0.2038(11) 0.0775(3) 0.042(4) Uani 1 1 d . . . . .
C011 C 1.4404(13) 0.6315(13) 0.2964(4) 0.058(5) Uani 1 1 d . . . . .
H01G H 1.4862 0.6835 0.2918 0.070 Uiso 1 1 calc R U . . .
C012 C 1.0353(12) 0.7593(12) 0.3237(4) 0.052(4) Uani 1 1 d . . . . .
H01H H 1.0001 0.7003 0.3200 0.062 Uiso 1 1 calc R U . . .
O6 O 0.4214(13) 0.0610(11) 0.3116(4) 0.097(5) Uani 1 1 d . . . . .
C014 C 1.4649(12) 0.5487(12) 0.2816(4) 0.051(4) Uani 1 1 d . . . . .
C015 C 0.3198(13) 0.3995(10) 0.0848(3) 0.042(4) Uani 1 1 d . . . . .
C016 C 0.8164(12) 0.7987(11) 0.3849(3) 0.047(4) Uani 1 1 d . . . . .
H01I H 0.7810 0.7939 0.4061 0.056 Uiso 1 1 calc R U . . .
H01J H 0.8238 0.8655 0.3810 0.056 Uiso 1 1 calc R U . . .
C017 C 0.2414(13) 0.6221(15) 0.1982(4) 0.067(5) Uani 1 1 d . . . . .
H01V H 0.2256 0.5582 0.2003 0.081 Uiso 1 1 calc R U . . .
C018 C 0.5881(13) 0.1973(13) 0.2006(4) 0.057(5) Uani 1 1 d . . . . .
H01W H 0.5913 0.2267 0.2214 0.069 Uiso 1 1 calc R U . . .
C019 C 0.3158(12) 0.1991(11) 0.1150(4) 0.053(4) Uani 1 1 d . . . . .
H01X H 0.2797 0.2028 0.0937 0.063 Uiso 1 1 calc R U . . .
H01Y H 0.3241 0.1327 0.1193 0.063 Uiso 1 1 calc R U . . .
C020 C 0.7909(12) 0.8867(12) 0.3145(4) 0.049(4) Uani 1 1 d . . . . .
H02N H 0.7981 0.9272 0.3330 0.058 Uiso 1 1 calc R U . . .
C021 C 0.0853(14) 0.2123(15) 0.1330(4) 0.069(6) Uani 1 1 d . . . . .
C022 C 0.7433(14) 0.3416(14) 0.3311(4) 0.057(4) Uani 1 1 d . . . . .
C023 C 0.6301(15) 0.0663(12) 0.1657(4) 0.061(5) Uani 1 1 d . . . . .
H04X H 0.6600 0.0055 0.1623 0.073 Uiso 1 1 calc R U . . .
C024 C 0.6340(14) 0.7012(15) 0.4740(4) 0.067(5) Uani 1 1 d . . . . .
H02O H 0.6921 0.7472 0.4737 0.081 Uiso 1 1 calc R U . . .
C025 C 0.5549(13) 0.5606(13) 0.4554(4) 0.062(5) Uani 1 1 d . . . . .
H02P H 0.5594 0.5049 0.4424 0.074 Uiso 1 1 calc R U . . .
C026 C 0.4555(14) 0.6559(15) 0.4953(5) 0.065(5) Uani 1 1 d . . . . .
C027 C 1.1211(17) 0.8623(13) 0.4781(4) 0.067(5) Uani 1 1 d . . . . .
H02F H 1.1558 0.8864 0.4973 0.080 Uiso 1 1 calc R U . . .
C028 C 0.5675(17) 0.7000(15) 0.1860(5) 0.077(6) Uani 1 1 d . . . . .
H04Y H 0.5693 0.6907 0.2082 0.092 Uiso 1 1 calc R U . . .
C029 C 1.4022(13) 0.4707(12) 0.2900(4) 0.055(4) Uani 1 1 d . . . . .
H02S H 1.4209 0.4109 0.2811 0.066 Uiso 1 1 calc R U . . .
C030 C 0.3742(15) 0.4256(16) 0.3905(4) 0.073(6) Uani 1 1 d . . . . .
H03M H 0.3134 0.4688 0.3891 0.088 Uiso 1 1 calc R U . . .
C031 C 1.0166(18) 0.8921(15) 0.4699(5) 0.081(6) Uani 1 1 d . . . . .
H03N H 0.9771 0.9358 0.4835 0.097 Uiso 1 1 calc R U . . .
C032 C 0.8021(14) 0.8633(13) 0.2579(4) 0.060(5) Uani 1 1 d . . . . .
H03O H 0.8162 0.8868 0.2376 0.072 Uiso 1 1 calc R U . . .
C033 C 1.0796(15) 0.8894(12) 0.3589(4) 0.060(5) Uani 1 1 d . . . . .
H03P H 1.0763 0.9200 0.3794 0.072 Uiso 1 1 calc R U . . .
C034 C 1.0374(15) 0.5579(14) 0.2706(4) 0.075(6) Uani 1 1 d . . . . .
H04Z H 1.0941 0.5689 0.2876 0.112 Uiso 1 1 calc R U . . .
H05A H 1.0338 0.6120 0.2575 0.112 Uiso 1 1 calc R U . . .
H05B H 0.9622 0.5474 0.2800 0.112 Uiso 1 1 calc R U . . .
C035 C 1.1395(12) 0.4650(16) 0.4767(4) 0.070(6) Uani 1 1 d . . . . .
H03Q H 1.1966 0.5065 0.4851 0.084 Uiso 1 1 calc R U . . .
C036 C 0.0535(14) 0.6904(14) 0.1031(4) 0.066(5) Uani 1 1 d . . . . .
H05C H 0.1158 0.7307 0.0995 0.079 Uiso 1 1 calc R U . . .
C037 C 0.4495(15) 0.2856(15) 0.4083(5) 0.080(6) Uani 1 1 d . . . . .
H03R H 0.4381 0.2296 0.4188 0.096 Uiso 1 1 calc R U . . .
C038 C 0.2574(13) 0.2050(13) 0.1826(4) 0.055(4) Uani 1 1 d . . . . .
C039 C 0.0197(15) 0.2641(17) 0.1158(5) 0.091(8) Uani 1 1 d . . . . .
H05D H 0.0486 0.3231 0.1108 0.110 Uiso 1 1 calc R U . . .
C040 C 0.6219(17) 0.1385(14) 0.0220(5) 0.075(6) Uani 1 1 d . . . . .
H05E H 0.6553 0.1151 0.0027 0.090 Uiso 1 1 calc R U . . .
C041 C -0.062(2) -0.1384(18) 0.1678(6) 0.108(8) Uani 1 1 d . U . . .
H05Z H 0.0131 -0.1312 0.1574 0.129 Uiso 1 1 calc R U . . .
H06A H -0.1211 -0.1383 0.1509 0.129 Uiso 1 1 calc R U . . .
C042 C 0.5964(15) 0.6050(15) 0.0046(4) 0.070(6) Uani 1 1 d . . . . .
H05F H 0.6267 0.6124 -0.0161 0.084 Uiso 1 1 calc R U . . .
C043 C 1.0978(18) 0.1985(15) 0.3557(5) 0.085(6) Uani 1 1 d . . . . .
H04G H 1.1204 0.1392 0.3623 0.102 Uiso 1 1 calc R U . . .
C044 C 0.539(3) 0.8566(18) 0.3534(7) 0.136(10) Uani 1 1 d D U . . .
H04H H 0.5801 0.8888 0.3379 0.163 Uiso 1 1 calc R U . . .
C045 C 0.438(3) 0.2264(18) 0.3183(6) 0.131(11) Uani 1 1 d . . . . .
H05O H 0.4473 0.2759 0.3350 0.197 Uiso 1 1 calc R U . . .
H05P H 0.5034 0.2274 0.3037 0.197 Uiso 1 1 calc R U . . .
H05Q H 0.3673 0.2359 0.3065 0.197 Uiso 1 1 calc R U . . .
C047 C -0.0501(18) 0.7113(15) 0.0914(5) 0.085(6) Uani 1 1 d . . . . .
H05G H -0.0594 0.7667 0.0804 0.102 Uiso 1 1 calc R U . . .
C048 C 0.2644(19) 0.683(2) 0.2256(5) 0.098(8) Uani 1 1 d . . . . .
H05H H 0.2626 0.6593 0.2462 0.118 Uiso 1 1 calc R U . . .
C049 C 1.1050(18) 0.2172(15) 0.3239(5) 0.084(7) Uani 1 1 d . . . . .
H04I H 1.1354 0.1721 0.3090 0.100 Uiso 1 1 calc R U . . .
Cl3 Cl 0.1601(8) 0.9243(5) 0.5925(2) 0.120(3) Uani 1 1 d . . . . .
O7 O 0.1810(16) 0.8315(10) 0.5918(4) 0.122(6) Uani 1 1 d . . . . .
O8 O 0.2122(18) 0.9764(14) 0.5693(6) 0.169(10) Uani 1 1 d . . . . .
O9 O 0.032(3) 0.939(2) 0.5904(8) 0.221(14) Uani 1 1 d . . . . .
O10 O 0.170(3) 0.963(2) 0.6192(6) 0.212(14) Uani 1 1 d . . . . .
Cl7 Cl 0.2500(18) 0.0830(14) -0.0805(5) 0.176(7) Uiso 0.5 1 d D . P . .
Cl8 Cl 0.268(3) 0.100(2) -0.0163(8) 0.275(14) Uiso 0.5 1 d D . P . .
C15 C 0.292(3) 0.165(2) -0.0476(6) 0.072(10) Uiso 0.5 1 d D . P . .
H15A H 0.3736 0.1823 -0.0489 0.086 Uiso 0.5 1 calc R U P . .
H15B H 0.2441 0.2211 -0.0468 0.086 Uiso 0.5 1 calc R U P . .
Cl10 Cl 1.2556(16) 0.0800(14) 0.4164(5) 0.162(7) Uiso 0.5 1 d D . P . .
Cl9 Cl 1.231(3) 0.105(2) 0.4834(8) 0.271(14) Uiso 0.5 1 d D . P . .
C10 C 1.204(4) 0.155(3) 0.4489(7) 0.113(16) Uiso 0.5 1 d D . P . .
H10A H 1.2573 0.2053 0.4522 0.136 Uiso 0.5 1 d R U P . .
H10B H 1.1269 0.1773 0.4486 0.136 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 C00V 1.990(13) . ?
Pt01 C00J 2.031(13) . ?
Pt01 P009 2.288(4) . ?
Pt01 P008 2.293(4) . ?
Pt01 Ag03 2.9371(14) . ?
Pt02 C015 2.001(16) . ?
Pt02 C00N 1.994(16) . ?
Pt02 P007 2.283(4) . ?
Pt02 P005 2.287(4) . ?
Pt02 Ag04 2.9460(13) . ?
Ag03 P006 2.373(5) . ?
Ag03 P00A 2.375(5) . ?
Ag03 C00J 2.614(13) . ?
Ag04 P00C 2.376(5) . ?
Ag04 P00B 2.377(5) . ?
Ag04 C015 2.611(12) . ?
P005 C00Q 1.787(17) . ?
P005 C01J 1.816(15) . ?
P005 C00L 1.829(14) . ?
P006 C02G 1.797(18) . ?
P006 C02X 1.807(17) . ?
P006 C016 1.827(16) . ?
P007 C00K 1.793(17) . ?
P007 C010 1.818(14) . ?
P007 C019 1.856(14) . ?
P008 C01L 1.817(14) . ?
P008 C00Y 1.812(16) . ?
P008 C016 1.829(14) . ?
P009 C00X 1.779(15) . ?
P009 C01I 1.795(15) . ?
P009 C00M 1.845(13) . ?
P00A C00U 1.810(14) . ?
P00A C022 1.805(17) . ?
P00A C00M 1.818(14) . ?
P00B C01K 1.801(15) . ?
P00B C00T 1.820(17) . ?
P00B C00L 1.840(14) . ?
P00C C021 1.771(17) . ?
P00C C038 1.811(17) . ?
P00C C019 1.845(15) . ?
S1 C014 1.762(14) . ?
S1 C03D 1.780(18) . ?
S3 C01Z 1.774(15) . ?
S3 C034 1.793(18) . ?
S2 C04K 1.71(2) . ?
S2 C026 1.736(17) . ?
S4 C04G 1.73(2) . ?
S4 C02I 1.741(16) . ?
Cl1 O2 1.21(2) . ?
Cl1 O1 1.356(15) . ?
Cl1 O4 1.418(17) . ?
Cl1 O3 1.54(3) . ?
C00J C00W 1.180(18) . ?
C00K C02N 1.39(2) . ?
C00K C01O 1.39(2) . ?
C00N C03J 1.19(2) . ?
C00O C00S 1.35(2) . ?
C00O C01H 1.42(2) . ?
C00O C03J 1.44(2) . ?
C00P C02L 1.39(2) . ?
C00P C00X 1.40(2) . ?
C00Q C01A 1.42(2) . ?
C00Q C01R 1.41(2) . ?
C00R C01U 1.37(2) . ?
C00R C02F 1.39(2) . ?
C00R C01Y 1.450(19) . ?
C00S C01D 1.42(2) . ?
C00T C017 1.36(2) . ?
C00T C03F 1.37(3) . ?
C00U C01C 1.33(2) . ?
C00U C02Q 1.42(2) . ?
C00V C01Y 1.203(18) . ?
C00W C01B 1.48(2) . ?
C00X C03A 1.47(2) . ?
C00Y C033 1.35(2) . ?
C00Y C012 1.41(2) . ?
C00Z C01L 1.37(2) . ?
C00Z C03H 1.39(2) . ?
O5 C041 1.41(3) . ?
O5 C03E 1.43(3) . ?
C01Z C01D 1.36(2) . ?
C01Z C02C 1.41(2) . ?
C01A C028 1.38(2) . ?
C01B C024 1.33(2) . ?
C01B C025 1.39(2) . ?
C01C C030 1.42(2) . ?
C01E C010 1.37(2) . ?
C01E C03K 1.38(2) . ?
C01G C02B 1.34(2) . ?
C01G C02U 1.41(2) . ?
C01G C02R 1.46(2) . ?
C01H C02C 1.38(2) . ?
C01I C03U 1.36(2) . ?
C01I C01V 1.42(2) . ?
C01J C01P 1.35(2) . ?
C01J C03B 1.40(2) . ?
C01K C01N 1.35(2) . ?
C01K C036 1.39(2) . ?
C01L C02V 1.37(2) . ?
C01M C026 1.32(3) . ?
C01M C024 1.39(2) . ?
C01N C01Q 1.43(2) . ?
C01O C018 1.36(2) . ?
C01P C03W 1.41(2) . ?
C01Q C04B 1.33(3) . ?
C01R C04R 1.39(2) . ?
C01S C022 1.36(2) . ?
C01S C03X 1.39(3) . ?
C01T C022 1.35(3) . ?
C01T C03S 1.37(3) . ?
C01U C011 1.43(2) . ?
C01V C035 1.41(2) . ?
C01W C023 1.34(2) . ?
C01W C018 1.40(2) . ?
C02A C02X 1.40(2) . ?
C02A C03T 1.37(2) . ?
C02B C03Z 1.39(2) . ?
C02D C025 1.39(2) . ?
C02D C026 1.39(3) . ?
C02E C012 1.37(2) . ?
C02E C02H 1.38(2) . ?
C02F C029 1.39(2) . ?
C02G C02P 1.29(3) . ?
C02G C044 1.31(2) . ?
C02H C02T 1.40(2) . ?
C02I C03Z 1.36(3) . ?
C02I C03I 1.39(3) . ?
C02J C02M 1.37(2) . ?
C02J C02Y 1.39(2) . ?
C02K C020 1.36(2) . ?
C02K C032 1.38(2) . ?
C02L C049 1.37(3) . ?
C02M C038 1.40(2) . ?
C02N C023 1.37(2) . ?
C02O C02W 1.38(2) . ?
C02O C038 1.39(2) . ?
C02P C04H 1.36(3) . ?
C02Q C037 1.35(2) . ?
C02R C015 1.202(19) . ?
C02T C033 1.36(2) . ?
C02U C03I 1.36(2) . ?
C02V C031 1.34(2) . ?
C02W C02Y 1.36(2) . ?
C02X C020 1.38(2) . ?
C02Z C03U 1.39(2) . ?
C02Z C03O 1.34(3) . ?
C03A C043 1.36(2) . ?
C03B C03N 1.41(2) . ?
C03C C010 1.34(2) . ?
C03C C03Y 1.38(2) . ?
C03E C04D 1.58(3) . ?
C03F C03G 1.37(3) . ?
C03G C04N 1.41(4) . ?
C03H C027 1.40(3) . ?
C03K C040 1.38(3) . ?
C03L C030 1.32(3) . ?
C03L C037 1.39(3) . ?
C03N C042 1.40(3) . ?
C03O C035 1.41(3) . ?
C03P C04F 1.29(3) . ?
C03P C04V 1.32(3) . ?
C03Q C04L 1.59(3) . ?
C03S C04J 1.33(3) . ?
C03T C032 1.39(2) . ?
C03V C04H 1.23(3) . ?
C03V C04E 1.34(3) . ?
C03W C042 1.34(3) . ?
C03X C04J 1.34(3) . ?
C03Y C040 1.35(3) . ?
C04B C047 1.37(3) . ?
C04C C021 1.28(3) . ?
C04C C04V 1.55(4) . ?
C04E C044 1.54(4) . ?
C04F C039 1.38(3) . ?
C04L O6 1.48(3) . ?
C04M O6 1.39(3) . ?
C04M C045 1.46(3) . ?
C04N C048 1.31(3) . ?
C04O C04R 1.34(3) . ?
C04O C028 1.39(3) . ?
C04S C041 1.44(3) . ?
C011 C014 1.35(2) . ?
C014 C029 1.41(2) . ?
C017 C048 1.43(3) . ?
C021 C039 1.31(3) . ?
C027 C031 1.34(3) . ?
C036 C047 1.35(3) . ?
C043 C049 1.38(3) . ?
Cl3 O10 1.23(2) . ?
Cl3 O7 1.361(15) . ?
Cl3 O8 1.402(19) . ?
Cl3 O9 1.51(3) . ?
Cl7 C15 1.836(19) . ?
Cl8 C15 1.674(19) . ?
Cl9 C10 1.681(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00V Pt01 C00J 176.7(5) . . ?
C00V Pt01 P009 93.3(4) . . ?
C00J Pt01 P009 88.0(4) . . ?
C00V Pt01 P008 91.9(4) . . ?
C00J Pt01 P008 86.6(4) . . ?
P009 Pt01 P008 173.20(13) . . ?
C00V Pt01 Ag03 122.7(4) . . ?
C00J Pt01 Ag03 60.3(4) . . ?
P009 Pt01 Ag03 90.69(10) . . ?
P008 Pt01 Ag03 90.19(10) . . ?
C015 Pt02 C00N 176.4(5) . . ?
C015 Pt02 P007 88.3(4) . . ?
C00N Pt02 P007 90.2(4) . . ?
C015 Pt02 P005 86.5(4) . . ?
C00N Pt02 P005 94.8(4) . . ?
P007 Pt02 P005 173.32(14) . . ?
C015 Pt02 Ag04 60.2(4) . . ?
C00N Pt02 Ag04 123.1(4) . . ?
P007 Pt02 Ag04 90.47(9) . . ?
P005 Pt02 Ag04 90.58(9) . . ?
P006 Ag03 P00A 171.70(14) . . ?
P006 Ag03 C00J 90.0(3) . . ?
P00A Ag03 C00J 90.6(3) . . ?
P006 Ag03 Pt01 93.01(10) . . ?
P00A Ag03 Pt01 92.97(10) . . ?
C00J Ag03 Pt01 42.4(3) . . ?
P00C Ag04 P00B 171.83(14) . . ?
P00C Ag04 C015 91.1(3) . . ?
P00B Ag04 C015 89.6(3) . . ?
P00C Ag04 Pt02 92.83(10) . . ?
P00B Ag04 Pt02 93.11(9) . . ?
C015 Ag04 Pt02 41.7(3) . . ?
C00Q P005 C01J 106.0(7) . . ?
C00Q P005 C00L 102.4(7) . . ?
C01J P005 C00L 103.1(7) . . ?
C00Q P005 Pt02 120.9(6) . . ?
C01J P005 Pt02 109.4(6) . . ?
C00L P005 Pt02 113.4(5) . . ?
C02G P006 C02X 108.6(8) . . ?
C02G P006 C016 103.3(8) . . ?
C02X P006 C016 106.1(7) . . ?
C02G P006 Ag03 109.3(7) . . ?
C02X P006 Ag03 119.8(6) . . ?
C016 P006 Ag03 108.5(5) . . ?
C00K P007 C010 105.5(7) . . ?
C00K P007 C019 102.7(7) . . ?
C010 P007 C019 103.2(7) . . ?
C00K P007 Pt02 120.4(5) . . ?
C010 P007 Pt02 108.8(5) . . ?
C019 P007 Pt02 114.6(6) . . ?
C01L P008 C00Y 105.3(7) . . ?
C01L P008 C016 104.2(7) . . ?
C00Y P008 C016 103.0(7) . . ?
C01L P008 Pt01 108.2(5) . . ?
C00Y P008 Pt01 120.7(5) . . ?
C016 P008 Pt01 113.9(6) . . ?
C00X P009 C01I 106.8(7) . . ?
C00X P009 C00M 102.0(7) . . ?
C01I P009 C00M 103.1(7) . . ?
C00X P009 Pt01 120.2(5) . . ?
C01I P009 Pt01 109.5(6) . . ?
C00M P009 Pt01 113.7(5) . . ?
C00U P00A C022 107.6(8) . . ?
C00U P00A C00M 101.6(6) . . ?
C022 P00A C00M 106.2(8) . . ?
C00U P00A Ag03 112.9(5) . . ?
C022 P00A Ag03 118.1(6) . . ?
C00M P00A Ag03 109.0(5) . . ?
C01K P00B C00T 107.0(7) . . ?
C01K P00B C00L 102.0(7) . . ?
C00T P00B C00L 107.2(7) . . ?
C01K P00B Ag04 113.1(6) . . ?
C00T P00B Ag04 118.2(6) . . ?
C00L P00B Ag04 108.0(5) . . ?
C021 P00C C038 108.0(8) . . ?
C021 P00C C019 101.8(8) . . ?
C038 P00C C019 106.2(8) . . ?
C021 P00C Ag04 110.6(7) . . ?
C038 P00C Ag04 119.4(6) . . ?
C019 P00C Ag04 109.3(5) . . ?
C014 S1 C03D 101.7(8) . . ?
C01Z S3 C034 101.8(8) . . ?
C04K S2 C026 96.7(12) . . ?
C04G S4 C02I 96.9(11) . . ?
O2 Cl1 O1 114.9(19) . . ?
O2 Cl1 O4 110.7(18) . . ?
O1 Cl1 O4 116.9(12) . . ?
O2 Cl1 O3 95(2) . . ?
O1 Cl1 O3 110.8(16) . . ?
O4 Cl1 O3 105.6(14) . . ?
C00W C00J Pt01 177.7(13) . . ?
C00W C00J Ag03 104.3(10) . . ?
Pt01 C00J Ag03 77.3(4) . . ?
C02N C00K C01O 118.2(16) . . ?
C02N C00K P007 121.3(12) . . ?
C01O C00K P007 120.2(13) . . ?
P005 C00L P00B 115.3(8) . . ?
P00A C00M P009 115.0(8) . . ?
C03J C00N Pt02 177.7(15) . . ?
C00S C00O C01H 119.6(14) . . ?
C00S C00O C03J 122.6(15) . . ?
C01H C00O C03J 117.4(14) . . ?
C02L C00P C00X 120.6(16) . . ?
C01A C00Q C01R 118.5(15) . . ?
C01A C00Q P005 120.4(13) . . ?
C01R C00Q P005 120.8(13) . . ?
C01U C00R C02F 120.5(14) . . ?
C01U C00R C01Y 121.2(15) . . ?
C02F C00R C01Y 118.3(15) . . ?
C00O C00S C01D 120.6(15) . . ?
C017 C00T C03F 121.1(18) . . ?
C017 C00T P00B 116.2(15) . . ?
C03F C00T P00B 122.7(14) . . ?
C01C C00U C02Q 115.2(14) . . ?
C01C C00U P00A 121.1(12) . . ?
C02Q C00U P00A 123.5(11) . . ?
C01Y C00V Pt01 176.8(13) . . ?
C00J C00W C01B 175.7(17) . . ?
C00P C00X C03A 116.8(14) . . ?
C00P C00X P009 122.0(12) . . ?
C03A C00X P009 120.9(12) . . ?
C033 C00Y C012 119.7(16) . . ?
C033 C00Y P008 121.9(13) . . ?
C012 C00Y P008 118.3(12) . . ?
C01L C00Z C03H 118.6(18) . . ?
C041 O5 C03E 114.0(18) . . ?
C00V C01Y C00R 172.5(16) . . ?
C01D C01Z C02C 121.0(15) . . ?
C01D C01Z S3 117.9(13) . . ?
C02C C01Z S3 121.1(12) . . ?
C028 C01A C00Q 118.7(17) . . ?
C024 C01B C025 117.8(15) . . ?
C024 C01B C00W 122.3(15) . . ?
C025 C01B C00W 119.9(15) . . ?
C00U C01C C030 123.8(17) . . ?
C01Z C01D C00S 119.7(16) . . ?
C010 C01E C03K 122.7(17) . . ?
C02B C01G C02U 118.7(16) . . ?
C02B C01G C02R 121.0(16) . . ?
C02U C01G C02R 120.1(16) . . ?
C02C C01H C00O 120.5(16) . . ?
C03U C01I C01V 118.4(14) . . ?
C03U C01I P009 125.0(13) . . ?
C01V C01I P009 116.2(12) . . ?
C01P C01J C03B 120.7(14) . . ?
C01P C01J P005 123.1(12) . . ?
C03B C01J P005 115.7(13) . . ?
C01N C01K C036 115.4(15) . . ?
C01N C01K P00B 120.5(14) . . ?
C036 C01K P00B 123.8(12) . . ?
C02V C01L C00Z 120.1(15) . . ?
C02V C01L P008 123.6(12) . . ?
C00Z C01L P008 116.3(12) . . ?
C026 C01M C024 123(2) . . ?
C01K C01N C01Q 122.2(18) . . ?
C018 C01O C00K 120.9(17) . . ?
C01J C01P C03W 119.2(17) . . ?
C04B C01Q C01N 120.0(18) . . ?
C04R C01R C00Q 121.1(17) . . ?
C022 C01S C03X 120(2) . . ?
C022 C01T C03S 118(2) . . ?
C00R C01U C011 117.4(16) . . ?
C035 C01V C01I 119.5(16) . . ?
C023 C01W C018 121.2(18) . . ?
C02X C02A C03T 120.4(17) . . ?
C01G C02B C03Z 120.3(18) . . ?
C01H C02C C01Z 118.5(16) . . ?
C025 C02D C026 120.6(19) . . ?
C012 C02E C02H 120.8(17) . . ?
C029 C02F C00R 120.8(16) . . ?
C02P C02G C044 119(2) . . ?
C02P C02G P006 122.2(16) . . ?
C044 C02G P006 117.8(19) . . ?
C02T C02H C02E 119.1(17) . . ?
C03Z C02I C03I 118.5(16) . . ?
C03Z C02I S4 124.1(16) . . ?
C03I C02I S4 117.5(15) . . ?
C02M C02J C02Y 119.3(16) . . ?
C020 C02K C032 121.0(18) . . ?
C049 C02L C00P 121.2(17) . . ?
C02J C02M C038 120.1(16) . . ?
C023 C02N C00K 120.8(16) . . ?
C02W C02O C038 120.1(16) . . ?
C02G C02P C04H 128(2) . . ?
C037 C02Q C00U 122.5(16) . . ?
C015 C02R C01G 176.8(15) . . ?
C033 C02T C02H 119.8(17) . . ?
C03I C02U C01G 121.0(19) . . ?
C031 C02V C01L 121.7(18) . . ?
C02Y C02W C02O 120.0(17) . . ?
C02A C02X C020 117.9(15) . . ?
C02A C02X P006 116.3(13) . . ?
C020 C02X P006 125.8(13) . . ?
C02W C02Y C02J 121.1(17) . . ?
C03U C02Z C03O 121.0(18) . . ?
C043 C03A C00X 119.9(19) . . ?
C01J C03B C03N 118.3(17) . . ?
C010 C03C C03Y 120.1(18) . . ?
O5 C03E C04D 101(2) . . ?
C00T C03F C03G 121(2) . . ?
C03F C03G C04N 118(2) . . ?
C00Z C03H C027 118.9(18) . . ?
C02U C03I C02I 120.1(19) . . ?
C00N C03J C00O 176.6(16) . . ?
C040 C03K C01E 116.4(18) . . ?
C030 C03L C037 121.5(17) . . ?
C042 C03N C03B 121.0(16) . . ?
C035 C03O C02Z 120.2(16) . . ?
C04F C03P C04V 123(3) . . ?
C01T C03S C04J 122(3) . . ?
C02A C03T C032 121.0(17) . . ?
C01I C03U C02Z 121.6(16) . . ?
C04H C03V C04E 125(3) . . ?
C042 C03W C01P 122.4(19) . . ?
C04J C03X C01S 119(2) . . ?
C040 C03Y C03C 121(2) . . ?
C02I C03Z C02B 121(2) . . ?
C01Q C04B C047 118.2(18) . . ?
C021 C04C C04V 117(3) . . ?
C03V C04E C044 116(3) . . ?
C03P C04F C039 116(3) . . ?
C03V C04H C02P 116(2) . . ?
C03X C04J C03S 120(2) . . ?
O6 C04L C03Q 101(2) . . ?
O6 C04M C045 115(2) . . ?
C048 C04N C03G 121(2) . . ?
C04R C04O C028 122.6(19) . . ?
C04O C04R C01R 118.9(19) . . ?
C03P C04V C04C 117(3) . . ?
C03C C010 C01E 118.7(14) . . ?
C03C C010 P007 123.5(12) . . ?
C01E C010 P007 117.7(12) . . ?
C014 C011 C01U 123.4(16) . . ?
C02E C012 C00Y 119.3(16) . . ?
C04M O6 C04L 117.2(19) . . ?
C011 C014 C029 118.2(14) . . ?
C011 C014 S1 118.8(13) . . ?
C029 C014 S1 122.9(12) . . ?
C02R C015 Pt02 176.7(14) . . ?
C02R C015 Ag04 103.7(10) . . ?
Pt02 C015 Ag04 78.2(4) . . ?
P006 C016 P008 114.2(7) . . ?
C00T C017 C048 117(2) . . ?
C01O C018 C01W 119.0(16) . . ?
P00C C019 P007 112.9(8) . . ?
C02K C020 C02X 121.5(16) . . ?
C04C C021 C039 118(2) . . ?
C04C C021 P00C 120(2) . . ?
C039 C021 P00C 118.9(16) . . ?
C01T C022 C01S 120.3(17) . . ?
C01T C022 P00A 122.1(14) . . ?
C01S C022 P00A 117.5(15) . . ?
C01W C023 C02N 119.8(17) . . ?
C01B C024 C01M 121.6(18) . . ?
C01B C025 C02D 120.1(19) . . ?
C01M C026 C02D 117.1(17) . . ?
C01M C026 S2 126.0(17) . . ?
C02D C026 S2 116.9(15) . . ?
C031 C027 C03H 120.9(17) . . ?
C04O C028 C01A 120.0(19) . . ?
C02F C029 C014 119.5(16) . . ?
C03L C030 C01C 118.1(18) . . ?
C027 C031 C02V 120(2) . . ?
C02K C032 C03T 118.3(16) . . ?
C00Y C033 C02T 121.3(17) . . ?
C03O C035 C01V 119.0(17) . . ?
C047 C036 C01K 122.7(17) . . ?
C02Q C037 C03L 118.6(18) . . ?
C02M C038 C02O 119.3(15) . . ?
C02M C038 P00C 116.6(13) . . ?
C02O C038 P00C 124.1(13) . . ?
C021 C039 C04F 126(2) . . ?
C03Y C040 C03K 121.2(18) . . ?
O5 C041 C04S 117(2) . . ?
C03W C042 C03N 118.2(16) . . ?
C03A C043 C049 121(2) . . ?
C02G C044 C04E 115(3) . . ?
C036 C047 C04B 121(2) . . ?
C04N C048 C017 121(2) . . ?
C02L C049 C043 120.0(17) . . ?
O10 Cl3 O7 113.7(18) . . ?
O10 Cl3 O8 111.0(18) . . ?
O7 Cl3 O8 118.0(12) . . ?
O10 Cl3 O9 95(2) . . ?
O7 Cl3 O9 108.6(15) . . ?
O8 Cl3 O9 108.0(15) . . ?
Cl8 C15 Cl7 101(2) . . ?

_refine_diff_density_max         2.110
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.183


_exptl_crystal_preparation       'Charge transport'
