 
data_complex_2
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C182 H178 Au4 F12 O12 P12 Pt2 S4' 
_chemical_formula_weight          4463.16

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0137   0.0067
 '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'   0.0389   0.0241
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0583   0.0400
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.2543   0.3332
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.2925   0.4295
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pt'  'Pt'  -5.3886   5.5592
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Au'  'Au'  -5.1040   5.8603
 '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                    17.4884(8)
_cell_length_b                    22.9913(10)
_cell_length_c                    24.6512(10)
_cell_angle_alpha                 90.944(3)
_cell_angle_beta                  102.973(4)
_cell_angle_gamma                 100.813(4)
_cell_volume                      9469.5(7)
_cell_formula_units_Z             2
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     4371
_cell_measurement_theta_min       2.27
_cell_measurement_theta_max       62.84
 
_exptl_crystal_description        plate
_exptl_crystal_colour             yellow
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.565          
_exptl_crystal_F_000              4380
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.900
_exptl_crystal_size_mid           0.100
_exptl_crystal_size_min           0.020
_exptl_absorpt_coefficient_mu     7.013
_shelx_estimated_absorpt_T_min    0.061
_shelx_estimated_absorpt_T_max    0.872
_exptl_absorpt_correction_type    Multi-scan
_exptl_absorpt_correction_T_min   0.053
_exptl_absorpt_correction_T_max   0.945
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      1.34139
_diffrn_radiation_type            GaK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             91858
_diffrn_reflns_av_unetI/netI      0.1262
_diffrn_reflns_av_R_equivalents   0.1515
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        22
_diffrn_reflns_limit_k_min        -28
_diffrn_reflns_limit_k_max        29
_diffrn_reflns_limit_l_min        -28
_diffrn_reflns_limit_l_max        31
_diffrn_reflns_theta_min          2.268
_diffrn_reflns_theta_max          62.840
_diffrn_reflns_theta_full         53.594
_diffrn_measured_fraction_theta_max   0.841
_diffrn_measured_fraction_theta_full  0.951
_diffrn_reflns_Laue_measured_fraction_max    0.841
_diffrn_reflns_Laue_measured_fraction_full   0.951
_diffrn_reflns_point_group_measured_fraction_max   0.841
_diffrn_reflns_point_group_measured_fraction_full  0.951
_reflns_number_total              38956
_reflns_number_gt                 26428
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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-2016/6 (Sheldrick, 2016)'
_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)+(0.1598P)²+780.9981P] 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          38956
_refine_ls_number_parameters      2017
_refine_ls_number_restraints      1584
_refine_ls_R_factor_all           0.2132
_refine_ls_R_factor_gt            0.1549
_refine_ls_wR_factor_ref          0.4276
_refine_ls_wR_factor_gt           0.3807
_refine_ls_goodness_of_fit_ref    1.028
_refine_ls_restrained_S_all       1.010
_refine_ls_shift/su_max           0.012
_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
Au1 Au 0.58697(6) 0.70675(4) 1.43690(5) 0.0486(3) Uani 1 1 d . . . . .
Au2 Au 0.87038(6) 0.81294(4) 1.59919(5) 0.0502(3) Uani 1 1 d . . . . .
Au3 Au 0.85077(7) 0.59998(5) 1.06247(8) 0.0787(5) Uani 1 1 d . . . . .
Au4 Au 0.98566(6) 0.85662(4) 1.13146(4) 0.0471(3) Uani 1 1 d . . . . .
Pt1 Pt 0.69833(6) 0.75651(4) 1.54149(4) 0.0405(2) Uani 1 1 d . . . . .
Pt2 Pt 0.91094(6) 0.72668(4) 1.11882(4) 0.0451(3) Uani 1 1 d . . . . .
P1 P 0.6317(4) 0.6180(2) 1.4448(3) 0.0481(14) Uani 1 1 d . . . . .
P2 P 0.7442(3) 0.6703(2) 1.5591(3) 0.0407(13) Uani 1 1 d . . . . .
P3 P 0.9234(3) 0.7289(2) 1.5907(3) 0.0465(14) Uani 1 1 d . . . . .
P4 P 0.8266(3) 0.9018(2) 1.6023(3) 0.0474(15) Uani 1 1 d . . . . .
P5 P 0.6650(3) 0.8485(2) 1.5239(2) 0.0404(12) Uani 1 1 d . . . . .
P6 P 0.5443(3) 0.7949(2) 1.4169(3) 0.0408(12) Uani 1 1 d . . . . .
P7 P 0.7319(3) 0.6219(3) 1.0112(4) 0.064(2) Uani 1 1 d . . . . .
P8 P 0.7919(3) 0.7488(2) 1.0696(2) 0.0374(11) Uani 1 1 d . . . . .
P9 P 0.8669(3) 0.8824(2) 1.0852(2) 0.0425(13) Uani 1 1 d . . . . .
P10 P 1.1115(3) 0.8361(2) 1.1691(2) 0.0402(12) Uani 1 1 d . U . . .
P11 P 1.0349(3) 0.7036(2) 1.1564(3) 0.0426(13) Uani 1 1 d . U . . .
P12 P 0.9691(4) 0.5742(3) 1.1118(4) 0.072(2) Uani 1 1 d . . . . .
S1 S 0.7096(4) 0.0312(3) 0.4233(4) 0.0665(19) Uani 1 1 d . . . . .
S2 S 0.7053(5) 0.3290(5) -0.1156(5) 0.097(3) Uani 1 1 d . . . . .
S3 S 0.7225(17) 0.8037(10) 0.8679(10) 0.259(10) Uani 1 1 d D U . . .
O1 O 0.7343(14) 0.0323(9) 0.4813(10) 0.078(6) Uani 1 1 d . . . . .
O2 O 0.7114(14) 0.0895(8) 0.4012(10) 0.083(7) Uani 1 1 d . . . . .
O3 O 0.6369(12) -0.0123(9) 0.3998(14) 0.102(9) Uani 1 1 d . . . . .
O4 O 0.7712(18) 0.371(2) -0.088(2) 0.21(2) Uani 1 1 d . . . . .
O5 O 0.6329(15) 0.3504(12) -0.1389(14) 0.108(9) Uani 1 1 d . . . . .
O6 O 0.7244(14) 0.2878(11) -0.1528(11) 0.092(7) Uani 1 1 d . . . . .
O7 O 0.768(4) 0.864(2) 0.848(2) 0.256(12) Uani 1 1 d . U . . .
O8 O 0.691(4) 0.756(2) 0.816(2) 0.259(13) Uani 1 1 d . U . . .
O9 O 0.772(4) 0.782(2) 0.911(2) 0.258(13) Uani 1 1 d . U . . .
F1 F 0.8591(11) 0.0353(8) 0.4213(10) 0.090(6) Uani 1 1 d . . . . .
F2 F 0.7751(15) 0.0038(10) 0.3442(9) 0.105(7) Uani 1 1 d . . . . .
F3 F 0.7902(10) -0.0529(7) 0.4132(8) 0.072(5) Uani 1 1 d . . . . .
F4 F 0.653(2) 0.3157(19) -0.0254(14) 0.186(16) Uani 1 1 d . . . . .
F5 F 0.731(2) 0.258(2) -0.0344(13) 0.190(17) Uani 1 1 d . . . . .
F6 F 0.6146(18) 0.2400(15) -0.0835(16) 0.156(12) Uani 1 1 d . . . . .
F7 F 0.5692(18) 0.8073(17) 0.8472(17) 0.292(13) Uani 1 1 d D U . . .
F8 F 0.630(2) 0.8209(18) 0.9342(13) 0.282(12) Uani 1 1 d D U . . .
F9 F 0.646(2) 0.8891(11) 0.8794(18) 0.288(13) Uani 1 1 d D U . . .
C1' C 0.781(2) 0.0025(13) 0.3985(14) 0.070(8) Uani 1 1 d . . . . .
C1 C 0.6748(15) 0.6049(8) 1.5157(11) 0.051(6) Uani 1 1 d . . . . .
H1A H 0.704061 0.573073 1.515305 0.062 Uiso 1 1 calc R U . . .
H1B H 0.631563 0.591156 1.533918 0.062 Uiso 1 1 calc R U . . .
C2 C 0.8415(18) 0.6727(10) 1.5473(10) 0.056(7) Uani 1 1 d . . . . .
H2A H 0.839438 0.680064 1.508368 0.068 Uiso 1 1 calc R U . . .
H2B H 0.854962 0.633922 1.553414 0.068 Uiso 1 1 calc R U . . .
C2' C 0.6748(19) 0.282(3) -0.0620(19) 0.118(18) Uani 1 1 d . . . . .
C3 C 0.7595(15) 0.9054(11) 1.5384(11) 0.057(7) Uani 1 1 d . . . . .
H3A H 0.786766 0.901488 1.508691 0.069 Uiso 1 1 calc R U . . .
H3B H 0.745739 0.944339 1.537136 0.069 Uiso 1 1 calc R U . . .
C3' C 0.6395(17) 0.8302(11) 0.8826(12) 0.272(11) Uani 1 1 d D U . . .
C4 C 0.6303(13) 0.8564(9) 1.4481(9) 0.045(5) Uani 1 1 d . . . . .
H4A H 0.673907 0.855550 1.429868 0.054 Uiso 1 1 calc R U . . .
H4B H 0.613934 0.894288 1.442085 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7479(14) 0.7012(10) 1.0035(10) 0.047(5) Uani 1 1 d . . . . .
H5A H 0.696972 0.711416 0.986235 0.057 Uiso 1 1 calc R U . . .
H5B H 0.782995 0.710758 0.978169 0.057 Uiso 1 1 calc R U . . .
C6 C 0.8116(18) 0.8179(11) 1.0352(12) 0.066(8) Uani 1 1 d . . . . .
H6A H 0.761164 0.826818 1.015130 0.079 Uiso 1 1 calc R U . . .
H6B H 0.842812 0.812662 1.008183 0.079 Uiso 1 1 calc R U . . .
C7 C 1.1132(11) 0.7619(9) 1.1405(10) 0.039(3) Uani 1 1 d . U . . .
H7A H 1.106089 0.762633 1.100356 0.047 Uiso 1 1 calc R U . . .
H7B H 1.165172 0.752206 1.155700 0.047 Uiso 1 1 calc R U . . .
C8 C 1.0498(17) 0.6387(11) 1.1161(12) 0.060(7) Uani 1 1 d . . . . .
H8A H 1.052617 0.649762 1.078647 0.072 Uiso 1 1 calc R U . . .
H8B H 1.100367 0.628098 1.133757 0.072 Uiso 1 1 calc R U . . .
C9 C 0.7617(8) 0.7704(7) 1.4906(7) 0.019(3) Uani 1 1 d . U . . .
C10 C 0.7917(11) 0.7835(8) 1.4455(9) 0.035(3) Uani 1 1 d . U . . .
C11 C 0.8188(13) 0.7852(10) 1.3942(10) 0.046(3) Uani 1 1 d . U . . .
C12 C 0.8939(14) 0.7724(10) 1.3907(11) 0.050(4) Uani 1 1 d . U . . .
H12A H 0.930626 0.767684 1.423232 0.059 Uiso 1 1 calc R U . . .
C13 C 0.9135(15) 0.7669(11) 1.3390(11) 0.051(4) Uani 1 1 d . U . . .
H13A H 0.964457 0.761427 1.337769 0.062 Uiso 1 1 calc R U . . .
C14 C 0.8561(14) 0.7697(11) 1.2880(11) 0.050(3) Uani 1 1 d . U . . .
C15 C 0.7811(15) 0.7841(11) 1.2926(11) 0.050(4) Uani 1 1 d . U . . .
H15A H 0.743659 0.788529 1.260344 0.060 Uiso 1 1 calc R U . . .
C16 C 0.7636(14) 0.7917(11) 1.3443(10) 0.049(4) Uani 1 1 d . U . . .
H16A H 0.714749 0.801153 1.345993 0.058 Uiso 1 1 calc R U . . .
C17 C 0.8707(14) 0.7565(11) 1.2356(10) 0.049(4) Uani 1 1 d . U . . .
C18 C 0.8851(14) 0.7417(11) 1.1926(10) 0.048(4) Uani 1 1 d . U . . .
C19 C 0.705(2) 0.6142(14) 1.4044(18) 0.093(6) Uani 1 1 d . U . . .
C20 C 0.699(2) 0.6333(15) 1.3511(19) 0.097(6) Uani 1 1 d . U . . .
C21 C 0.760(2) 0.6338(15) 1.3235(19) 0.099(7) Uani 1 1 d . U . . .
H21A H 0.754325 0.646572 1.287526 0.119 Uiso 1 1 calc R U . . .
C22 C 0.827(2) 0.6152(16) 1.3497(19) 0.101(7) Uani 1 1 d . U . . .
H22A H 0.869018 0.617228 1.331571 0.121 Uiso 1 1 calc R U . . .
C23 C 0.836(2) 0.5936(16) 1.4023(19) 0.101(7) Uani 1 1 d . U . . .
H23A H 0.882568 0.580648 1.419403 0.121 Uiso 1 1 calc R U . . .
C24 C 0.777(2) 0.5919(15) 1.4271(19) 0.097(6) Uani 1 1 d . U . . .
H24A H 0.782041 0.575395 1.461573 0.117 Uiso 1 1 calc R U . . .
C25 C 0.619(2) 0.6489(15) 1.3188(10) 0.089(8) Uani 1 1 d . U . . .
H25A H 0.623911 0.661370 1.282563 0.133 Uiso 1 1 calc R U . . .
H25B H 0.576522 0.614648 1.314709 0.133 Uiso 1 1 calc R U . . .
H25C H 0.606203 0.680483 1.339121 0.133 Uiso 1 1 calc R U . . .
C26 C 0.5525(16) 0.5542(9) 1.4200(12) 0.057(4) Uani 1 1 d . U . . .
C27 C 0.5607(18) 0.5128(10) 1.3789(12) 0.061(4) Uani 1 1 d . U . . .
H27A H 0.609665 0.513630 1.369860 0.074 Uiso 1 1 calc R U . . .
C28 C 0.4917(18) 0.4700(11) 1.3522(13) 0.066(5) Uani 1 1 d . U . . .
H28A H 0.496052 0.443113 1.324990 0.079 Uiso 1 1 calc R U . . .
C29 C 0.4237(18) 0.4677(11) 1.3646(13) 0.066(4) Uani 1 1 d . U . . .
H29A H 0.379817 0.439705 1.345698 0.080 Uiso 1 1 calc R U . . .
C30 C 0.4141(18) 0.5068(11) 1.4065(13) 0.064(4) Uani 1 1 d . U . . .
H30A H 0.364336 0.503568 1.415021 0.077 Uiso 1 1 calc R U . . .
C31 C 0.4768(17) 0.5491(10) 1.4347(12) 0.058(4) Uani 1 1 d . U . . .
C32 C 0.4631(19) 0.5864(10) 1.4785(13) 0.069(8) Uani 1 1 d . U . . .
H32A H 0.511699 0.614035 1.494730 0.103 Uiso 1 1 calc R U . . .
H32B H 0.421981 0.607754 1.462863 0.103 Uiso 1 1 calc R U . . .
H32C H 0.446776 0.562032 1.506673 0.103 Uiso 1 1 calc R U . . .
C33 C 0.7587(18) 0.6449(12) 1.6306(13) 0.063(4) Uani 1 1 d . U . . .
C34 C 0.7422(18) 0.6792(13) 1.6734(13) 0.066(4) Uani 1 1 d . U . . .
H34A H 0.721393 0.713170 1.664636 0.079 Uiso 1 1 calc R U . . .
C35 C 0.7572(18) 0.6623(13) 1.7298(14) 0.069(5) Uani 1 1 d . U . . .
H35A H 0.748353 0.685440 1.758243 0.083 Uiso 1 1 calc R U . . .
C36 C 0.785(2) 0.6106(14) 1.7406(15) 0.074(5) Uani 1 1 d . U . . .
H36A H 0.794605 0.597793 1.776618 0.089 Uiso 1 1 calc R U . . .
C37 C 0.7991(19) 0.5778(13) 1.6979(14) 0.072(5) Uani 1 1 d . U . . .
H37A H 0.819350 0.543674 1.706835 0.086 Uiso 1 1 calc R U . . .
C38 C 0.7850(18) 0.5923(12) 1.6407(14) 0.066(4) Uani 1 1 d . U . . .
H38A H 0.792863 0.568149 1.612616 0.079 Uiso 1 1 calc R U . . .
C39 C 0.9622(17) 0.6986(11) 1.6567(12) 0.060(4) Uani 1 1 d . U . . .
C40 C 0.9452(18) 0.7232(12) 1.7041(12) 0.063(4) Uani 1 1 d . U . . .
H40A H 0.918808 0.754966 1.699475 0.075 Uiso 1 1 calc R U . . .
C41 C 0.965(2) 0.7034(13) 1.7574(14) 0.071(5) Uani 1 1 d . U . . .
H41A H 0.949477 0.719223 1.787264 0.086 Uiso 1 1 calc R U . . .
C42 C 1.009(2) 0.6585(13) 1.7636(14) 0.074(5) Uani 1 1 d . U . . .
H42A H 1.025623 0.644960 1.798883 0.088 Uiso 1 1 calc R U . . .
C43 C 1.0295(19) 0.6337(13) 1.7187(13) 0.069(5) Uani 1 1 d . U . . .
H43A H 1.058451 0.603430 1.724880 0.083 Uiso 1 1 calc R U . . .
C44 C 1.0083(18) 0.6522(12) 1.6631(13) 0.064(4) Uani 1 1 d . U . . .
C45 C 1.028(2) 0.6228(14) 1.6159(15) 0.077(8) Uani 1 1 d . U . . .
H45A H 1.009386 0.641285 1.582171 0.115 Uiso 1 1 calc R U . . .
H45B H 1.085323 0.626485 1.622555 0.115 Uiso 1 1 calc R U . . .
H45C H 1.003337 0.581608 1.612244 0.115 Uiso 1 1 calc R U . . .
C46 C 1.0037(17) 0.7408(15) 1.5528(13) 0.068(5) Uani 1 1 d . U . . .
C47 C 0.9990(18) 0.7022(15) 1.5086(13) 0.069(5) Uani 1 1 d . U . . .
H47A H 0.956503 0.670068 1.498534 0.083 Uiso 1 1 calc R U . . .
C48 C 1.0598(18) 0.7120(16) 1.4788(14) 0.075(5) Uani 1 1 d . U . . .
H48A H 1.056884 0.686981 1.448040 0.090 Uiso 1 1 calc R U . . .
C49 C 1.1234(19) 0.7588(16) 1.4952(15) 0.079(5) Uani 1 1 d . U . . .
H49A H 1.163162 0.764563 1.475265 0.095 Uiso 1 1 calc R U . . .
C50 C 1.1302(19) 0.7969(17) 1.5398(15) 0.080(5) Uani 1 1 d . U . . .
H50A H 1.173872 0.828270 1.549384 0.095 Uiso 1 1 calc R U . . .
C51 C 1.0702(18) 0.7889(16) 1.5720(14) 0.073(5) Uani 1 1 d . U . . .
C52 C 1.079(2) 0.8287(17) 1.6223(18) 0.099(12) Uani 1 1 d . U . . .
H52A H 1.128082 0.857668 1.627310 0.149 Uiso 1 1 calc R U . . .
H52B H 1.034765 0.848403 1.617465 0.149 Uiso 1 1 calc R U . . .
H52C H 1.081224 0.805598 1.654468 0.149 Uiso 1 1 calc R U . . .
C53 C 0.7752(14) 0.9083(12) 1.6569(10) 0.096(6) Uani 1 1 d G U . . .
C54 C 0.7601(15) 0.8571(10) 1.6851(11) 0.098(6) Uani 1 1 d G U . . .
H54A H 0.782842 0.824852 1.678783 0.118 Uiso 1 1 calc R U . . .
C55 C 0.7111(16) 0.8540(9) 1.7226(10) 0.099(6) Uani 1 1 d G U . . .
H55A H 0.701035 0.819731 1.741452 0.119 Uiso 1 1 calc R U . . .
C56 C 0.6772(14) 0.9022(11) 1.7320(10) 0.097(6) Uani 1 1 d G U . . .
H56A H 0.644414 0.900138 1.757120 0.117 Uiso 1 1 calc R U . . .
C57 C 0.6923(15) 0.9534(9) 1.7038(11) 0.096(6) Uani 1 1 d G U . . .
H57A H 0.669598 0.985667 1.710121 0.115 Uiso 1 1 calc R U . . .
C58 C 0.7413(16) 0.9565(9) 1.6663(10) 0.095(6) Uani 1 1 d G U . . .
C59 C 0.753(2) 1.0111(15) 1.6411(13) 0.077(8) Uani 1 1 d . U . . .
H59A H 0.786917 1.009790 1.615877 0.116 Uiso 1 1 calc R U . . .
H59B H 0.701809 1.018159 1.620922 0.116 Uiso 1 1 calc R U . . .
H59C H 0.776769 1.042464 1.669376 0.116 Uiso 1 1 calc R U . . .
C60 C 0.9075(14) 0.9667(10) 1.6101(12) 0.055(4) Uani 1 1 d . U . . .
C61 C 0.9133(15) 1.0025(11) 1.5648(13) 0.059(4) Uani 1 1 d . U . . .
H61A H 0.872722 0.995349 1.532458 0.071 Uiso 1 1 calc R U . . .
C62 C 0.9783(15) 1.0480(12) 1.5679(14) 0.063(4) Uani 1 1 d . U . . .
H62A H 0.983040 1.070830 1.537602 0.076 Uiso 1 1 calc R U . . .
C63 C 1.0355(16) 1.0584(13) 1.6168(14) 0.067(4) Uani 1 1 d . U . . .
H63A H 1.077840 1.090403 1.619550 0.080 Uiso 1 1 calc R U . . .
C64 C 1.0342(15) 1.0265(12) 1.6595(14) 0.065(4) Uani 1 1 d . U . . .
H64A H 1.075840 1.035282 1.691157 0.078 Uiso 1 1 calc R U . . .
C65 C 0.9677(15) 0.9768(11) 1.6585(13) 0.060(4) Uani 1 1 d . U . . .
C66 C 0.971(2) 0.9409(16) 1.7064(14) 0.089(10) Uani 1 1 d . U . . .
H66A H 1.017991 0.956655 1.734585 0.133 Uiso 1 1 calc R U . . .
H66B H 0.924231 0.941356 1.720934 0.133 Uiso 1 1 calc R U . . .
H66C H 0.971601 0.900830 1.695336 0.133 Uiso 1 1 calc R U . . .
C67 C 0.5981(18) 0.8796(13) 1.5552(13) 0.065(4) Uani 1 1 d . U . . .
C68 C 0.5746(19) 0.9313(14) 1.5376(14) 0.072(5) Uani 1 1 d . U . . .
H68A H 0.592991 0.950482 1.508693 0.087 Uiso 1 1 calc R U . . .
C69 C 0.522(2) 0.9552(15) 1.5639(14) 0.076(5) Uani 1 1 d . U . . .
H69A H 0.507060 0.990883 1.553209 0.091 Uiso 1 1 calc R U . . .
C70 C 0.493(2) 0.9260(15) 1.6047(14) 0.076(5) Uani 1 1 d . U . . .
H70A H 0.454549 0.940298 1.618255 0.091 Uiso 1 1 calc R U . . .
C71 C 0.5180(19) 0.8765(15) 1.6273(14) 0.075(5) Uani 1 1 d . U . . .
H71A H 0.502287 0.859385 1.658002 0.090 Uiso 1 1 calc R U . . .
C72 C 0.5709(19) 0.8537(15) 1.5986(14) 0.071(5) Uani 1 1 d . U . . .
H72A H 0.587496 0.818940 1.610536 0.085 Uiso 1 1 calc R U . . .
C73 C 0.5235(18) 0.8041(14) 1.3419(13) 0.066(5) Uani 1 1 d . U . . .
C74 C 0.5682(19) 0.8532(15) 1.3212(14) 0.072(5) Uani 1 1 d . U . . .
H74A H 0.606268 0.880763 1.345946 0.086 Uiso 1 1 calc R U . . .
C75 C 0.555(2) 0.8604(16) 1.2636(14) 0.077(5) Uani 1 1 d . U . . .
H75A H 0.586109 0.891066 1.249283 0.093 Uiso 1 1 calc R U . . .
C76 C 0.497(2) 0.8215(16) 1.2306(15) 0.081(5) Uani 1 1 d . U . . .
H76A H 0.486444 0.828046 1.192809 0.097 Uiso 1 1 calc R U . . .
C77 C 0.451(2) 0.7719(16) 1.2470(14) 0.079(5) Uani 1 1 d . U . . .
H77A H 0.412544 0.745810 1.221163 0.095 Uiso 1 1 calc R U . . .
C78 C 0.4663(19) 0.7629(14) 1.3046(14) 0.072(5) Uani 1 1 d . U . . .
C79 C 0.4155(19) 0.7119(16) 1.3268(16) 0.086(9) Uani 1 1 d . U . . .
H79A H 0.379299 0.687636 1.296160 0.129 Uiso 1 1 calc R U . . .
H79B H 0.449644 0.688367 1.348505 0.129 Uiso 1 1 calc R U . . .
H79C H 0.385529 0.727414 1.349844 0.129 Uiso 1 1 calc R U . . .
C80 C 0.4574(16) 0.8073(15) 1.4421(14) 0.070(5) Uani 1 1 d . U . . .
C81 C 0.4380(17) 0.7696(16) 1.4827(14) 0.074(5) Uani 1 1 d . U . . .
H81A H 0.466533 0.739626 1.492735 0.089 Uiso 1 1 calc R U . . .
C82 C 0.3775(17) 0.7760(16) 1.5082(14) 0.077(5) Uani 1 1 d . U . . .
H82A H 0.360195 0.748404 1.532174 0.093 Uiso 1 1 calc R U . . .
C83 C 0.3460(17) 0.8223(16) 1.4971(14) 0.076(5) Uani 1 1 d . U . . .
H83A H 0.305942 0.828189 1.514631 0.091 Uiso 1 1 calc R U . . .
C84 C 0.3688(17) 0.8636(16) 1.4603(14) 0.074(5) Uani 1 1 d . U . . .
H84A H 0.345391 0.896763 1.454705 0.089 Uiso 1 1 calc R U . . .
C85 C 0.4253(16) 0.8555(15) 1.4324(14) 0.071(5) Uani 1 1 d . U . . .
C86 C 0.4404(15) 0.8952(14) 1.3865(17) 0.082(9) Uani 1 1 d . U . . .
H86A H 0.412161 0.927213 1.386360 0.124 Uiso 1 1 calc R U . . .
H86B H 0.496680 0.910913 1.392478 0.124 Uiso 1 1 calc R U . . .
H86C H 0.421882 0.872724 1.351252 0.124 Uiso 1 1 calc R U . . .
C87 C 0.6996(14) 0.5894(11) 0.9368(9) 0.095(6) Uani 1 1 d G U . . .
C88 C 0.6878(15) 0.6273(8) 0.8937(11) 0.099(6) Uani 1 1 d G U . . .
H88A H 0.696735 0.668066 0.901620 0.118 Uiso 1 1 calc R U . . .
C89 C 0.6627(16) 0.6044(10) 0.8387(10) 0.103(6) Uani 1 1 d G U . . .
H89A H 0.654826 0.629741 0.809817 0.124 Uiso 1 1 calc R U . . .
C90 C 0.6494(15) 0.5435(11) 0.8268(9) 0.102(6) Uani 1 1 d G U . . .
H90A H 0.632567 0.528142 0.790000 0.122 Uiso 1 1 calc R U . . .
C91 C 0.6611(15) 0.5056(8) 0.8699(11) 0.097(6) Uani 1 1 d G U . . .
H91A H 0.652217 0.464868 0.861988 0.116 Uiso 1 1 calc R U . . .
C92 C 0.6862(15) 0.5286(10) 0.9249(10) 0.093(6) Uani 1 1 d G U . . .
C93 C 0.689(3) 0.490(2) 0.970(2) 0.114(12) Uani 1 1 d . U . . .
H93A H 0.707818 0.512917 1.004524 0.170 Uiso 1 1 calc R U . . .
H93B H 0.636844 0.466865 0.967615 0.170 Uiso 1 1 calc R U . . .
H93C H 0.725382 0.463830 0.966779 0.170 Uiso 1 1 calc R U . . .
C94 C 0.6487(12) 0.5985(14) 1.0415(13) 0.111(7) Uani 1 1 d G U . . .
C95 C 0.5737(14) 0.6131(14) 1.0246(12) 0.115(7) Uani 1 1 d G U . . .
C96 C 0.5144(11) 0.5929(14) 1.0529(14) 0.119(7) Uani 1 1 d G U . . .
H96A H 0.464237 0.602652 1.041602 0.143 Uiso 1 1 calc R U . . .
C97 C 0.5302(13) 0.5581(14) 1.0982(13) 0.123(7) Uani 1 1 d G U . . .
H97A H 0.490528 0.544645 1.117109 0.148 Uiso 1 1 calc R U . . .
C98 C 0.6052(15) 0.5436(14) 1.1151(12) 0.123(7) Uani 1 1 d G U . . .
H98A H 0.615756 0.520303 1.145357 0.147 Uiso 1 1 calc R U . . .
C99 C 0.6645(11) 0.5637(14) 1.0868(14) 0.117(7) Uani 1 1 d G U . . .
H99A H 0.714694 0.553969 1.098099 0.141 Uiso 1 1 calc R U . . .
C100 C 0.548(2) 0.647(2) 0.9758(17) 0.107(12) Uani 1 1 d . U . . .
H10A H 0.493745 0.651438 0.972953 0.161 Uiso 1 1 calc R U . . .
H10B H 0.582110 0.685820 0.980241 0.161 Uiso 1 1 calc R U . . .
H10C H 0.551754 0.626725 0.942544 0.161 Uiso 1 1 calc R U . . .
C101 C 0.7085(19) 0.7484(19) 1.0979(19) 0.095(6) Uani 1 1 d . U . . .
C102 C 0.651(2) 0.7773(19) 1.0777(19) 0.099(6) Uani 1 1 d . U . . .
H10D H 0.656540 0.802678 1.049151 0.119 Uiso 1 1 calc R U . . .
C103 C 0.576(2) 0.770(2) 1.101(2) 0.103(7) Uani 1 1 d . U . . .
H10F H 0.534680 0.789858 1.086706 0.124 Uiso 1 1 calc R U . . .
C104 C 0.572(2) 0.732(2) 1.142(2) 0.106(7) Uani 1 1 d . U . . .
H10G H 0.530281 0.730596 1.159904 0.128 Uiso 1 1 calc R U . . .
C105 C 0.631(2) 0.693(2) 1.161(2) 0.107(7) Uani 1 1 d . U . . .
H10H H 0.622949 0.662122 1.184407 0.128 Uiso 1 1 calc R U . . .
C106 C 0.696(2) 0.709(2) 1.1405(19) 0.102(7) Uani 1 1 d . U . . .
H10I H 0.739748 0.692318 1.156465 0.122 Uiso 1 1 calc R U . . .
C107 C 0.8061(17) 0.9044(12) 1.1274(13) 0.063(4) Uani 1 1 d . U . . .
C108 C 0.8250(18) 0.8951(12) 1.1852(13) 0.063(4) Uani 1 1 d . U . . .
H10J H 0.866431 0.875187 1.198368 0.076 Uiso 1 1 calc R U . . .
C109 C 0.7868(18) 0.9132(12) 1.2227(14) 0.067(4) Uani 1 1 d . U . . .
H10K H 0.800144 0.905449 1.260225 0.081 Uiso 1 1 calc R U . . .
C110 C 0.7261(19) 0.9442(13) 1.2016(14) 0.071(5) Uani 1 1 d . U . . .
H11A H 0.701855 0.960275 1.226585 0.085 Uiso 1 1 calc R U . . .
C111 C 0.7003(18) 0.9524(13) 1.1456(14) 0.069(4) Uani 1 1 d . U . . .
H11B H 0.656821 0.970644 1.133259 0.082 Uiso 1 1 calc R U . . .
C112 C 0.7394(18) 0.9333(12) 1.1081(13) 0.066(4) Uani 1 1 d . U . . .
C113 C 0.711(2) 0.9450(15) 1.0474(15) 0.089(10) Uani 1 1 d . U . . .
H11C H 0.742984 0.929660 1.025786 0.133 Uiso 1 1 calc R U . . .
H11D H 0.656000 0.925938 1.034191 0.133 Uiso 1 1 calc R U . . .
H11E H 0.716160 0.987009 1.043628 0.133 Uiso 1 1 calc R U . . .
C114 C 0.8888(19) 0.9439(13) 1.0418(13) 0.067(5) Uani 1 1 d . U . . .
C115 C 0.8691(19) 0.9316(14) 0.9830(13) 0.070(5) Uani 1 1 d . U . . .
H11F H 0.848227 0.892743 0.968709 0.083 Uiso 1 1 calc R U . . .
C116 C 0.880(2) 0.9769(14) 0.9454(14) 0.073(5) Uani 1 1 d . U . . .
H11G H 0.868073 0.969546 0.906941 0.087 Uiso 1 1 calc R U . . .
C117 C 0.912(2) 1.0345(14) 0.9719(14) 0.076(5) Uani 1 1 d . U . . .
H11I H 0.919546 1.066245 0.949552 0.091 Uiso 1 1 calc R U . . .
C118 C 0.931(2) 1.0461(14) 1.0288(14) 0.075(5) Uani 1 1 d . U . . .
H11J H 0.950803 1.084632 1.044264 0.091 Uiso 1 1 calc R U . . .
C119 C 0.9201(19) 0.9998(13) 1.0622(13) 0.069(5) Uani 1 1 d . U . . .
C120 C 0.9390(18) 1.0150(12) 1.1275(12) 0.068(7) Uani 1 1 d . U . . .
H12B H 0.961079 1.056552 1.135396 0.102 Uiso 1 1 calc R U . . .
H12C H 0.890556 1.005188 1.140404 0.102 Uiso 1 1 calc R U . . .
H12D H 0.976905 0.992393 1.146303 0.102 Uiso 1 1 calc R U . . .
C121 C 1.1360(13) 0.8383(11) 1.2430(10) 0.046(4) Uani 1 1 d . U . . .
C122 C 1.0767(14) 0.8499(11) 1.2691(10) 0.047(4) Uani 1 1 d . U . . .
H12E H 1.028869 0.856870 1.247343 0.057 Uiso 1 1 calc R U . . .
C123 C 1.0877(15) 0.8513(12) 1.3273(10) 0.053(4) Uani 1 1 d . U . . .
H12F H 1.047141 0.858233 1.343883 0.064 Uiso 1 1 calc R U . . .
C124 C 1.1583(16) 0.8425(13) 1.3591(11) 0.059(4) Uani 1 1 d . U . . .
H12G H 1.167539 0.845327 1.397811 0.071 Uiso 1 1 calc R U . . .
C125 C 1.2173(16) 0.8291(13) 1.3332(11) 0.059(4) Uani 1 1 d . U . . .
H12H H 1.263563 0.819369 1.354723 0.071 Uiso 1 1 calc R U . . .
C126 C 1.2075(14) 0.8301(11) 1.2774(10) 0.051(4) Uani 1 1 d . U . . .
C127 C 1.2789(16) 0.8208(14) 1.2533(16) 0.075(9) Uani 1 1 d . U . . .
H12I H 1.265104 0.822437 1.213522 0.113 Uiso 1 1 calc R U . . .
H12J H 1.324535 0.851429 1.268836 0.113 Uiso 1 1 calc R U . . .
H12K H 1.291463 0.782799 1.262732 0.113 Uiso 1 1 calc R U . . .
C128 C 1.1923(17) 0.8860(14) 1.1478(13) 0.066(5) Uani 1 1 d . U . . .
C129 C 1.2352(18) 0.8637(15) 1.1143(13) 0.073(5) Uani 1 1 d . U . . .
H12L H 1.223450 0.823150 1.104727 0.088 Uiso 1 1 calc R U . . .
C130 C 1.2966(19) 0.9003(16) 1.0939(14) 0.079(5) Uani 1 1 d . U . . .
H13B H 1.323627 0.885674 1.069905 0.095 Uiso 1 1 calc R U . . .
C131 C 1.3131(19) 0.9602(15) 1.1131(14) 0.078(5) Uani 1 1 d . U . . .
H13D H 1.355533 0.985470 1.103590 0.093 Uiso 1 1 calc R U . . .
C132 C 1.2711(18) 0.9829(15) 1.1444(13) 0.073(5) Uani 1 1 d . U . . .
H13E H 1.283847 1.023220 1.154875 0.087 Uiso 1 1 calc R U . . .
C133 C 1.2086(17) 0.9468(14) 1.1615(13) 0.068(5) Uani 1 1 d . U . . .
C134 C 1.1602(17) 0.9724(10) 1.1921(11) 0.056(6) Uani 1 1 d . U . . .
H13F H 1.179610 1.014434 1.197960 0.084 Uiso 1 1 calc R U . . .
H13G H 1.105624 0.964579 1.171255 0.084 Uiso 1 1 calc R U . . .
H13H H 1.163372 0.955042 1.227548 0.084 Uiso 1 1 calc R U . . .
C135 C 1.0738(18) 0.6888(13) 1.2292(15) 0.072(5) Uani 1 1 d . U . . .
C136 C 1.0239(18) 0.6815(12) 1.2643(15) 0.072(5) Uani 1 1 d . U . . .
H13I H 0.970299 0.683940 1.252193 0.086 Uiso 1 1 calc R U . . .
C137 C 1.0579(19) 0.6694(13) 1.3231(16) 0.076(5) Uani 1 1 d . U . . .
H13J H 1.026755 0.666651 1.349297 0.091 Uiso 1 1 calc R U . . .
C138 C 1.137(2) 0.6624(14) 1.3380(17) 0.082(5) Uani 1 1 d . U . . .
H13K H 1.159622 0.656232 1.374801 0.098 Uiso 1 1 calc R U . . .
C139 C 1.183(2) 0.6646(14) 1.2969(16) 0.081(5) Uani 1 1 d . U . . .
H13L H 1.233463 0.655539 1.306481 0.098 Uiso 1 1 calc R U . . .
C140 C 1.1539(18) 0.6799(13) 1.2425(16) 0.077(5) Uani 1 1 d . U . . .
H14A H 1.185480 0.684042 1.216531 0.092 Uiso 1 1 calc R U . . .
C141 C 0.965(3) 0.5564(14) 1.184(2) 0.096(6) Uani 1 1 d . U . . .
C142 C 0.892(3) 0.5587(14) 1.199(2) 0.099(6) Uani 1 1 d . U . . .
H14C H 0.852894 0.571893 1.172817 0.119 Uiso 1 1 calc R U . . .
C143 C 0.877(3) 0.5432(15) 1.247(2) 0.101(6) Uani 1 1 d . U . . .
H14D H 0.827382 0.543553 1.254186 0.121 Uiso 1 1 calc R U . . .
C144 C 0.936(3) 0.5268(14) 1.286(2) 0.102(6) Uani 1 1 d . U . . .
H14E H 0.928280 0.518710 1.321227 0.122 Uiso 1 1 calc R U . . .
C145 C 1.011(3) 0.5220(14) 1.271(2) 0.101(6) Uani 1 1 d . U . . .
H14F H 1.048988 0.507339 1.297297 0.122 Uiso 1 1 calc R U . . .
C146 C 1.028(3) 0.5378(14) 1.222(2) 0.097(6) Uani 1 1 d . U . . .
C147 C 1.100(2) 0.5294(15) 1.2073(17) 0.087(10) Uani 1 1 d . U . . .
H14G H 1.100955 0.543333 1.170898 0.130 Uiso 1 1 calc R U . . .
H14H H 1.145399 0.551195 1.234087 0.130 Uiso 1 1 calc R U . . .
H14I H 1.102122 0.487962 1.207124 0.130 Uiso 1 1 calc R U . . .
C148 C 0.9972(18) 0.5115(13) 1.0817(18) 0.087(6) Uani 1 1 d . U . . .
C149 C 1.0715(17) 0.5187(14) 1.0689(17) 0.087(6) Uani 1 1 d . U . . .
H14J H 1.103599 0.556114 1.070369 0.104 Uiso 1 1 calc R U . . .
C150 C 1.0954(18) 0.4696(14) 1.0543(18) 0.089(6) Uani 1 1 d . U . . .
H15B H 1.145410 0.474482 1.045936 0.107 Uiso 1 1 calc R U . . .
C151 C 1.0527(18) 0.4143(14) 1.0508(18) 0.090(6) Uani 1 1 d . U . . .
H15C H 1.070932 0.382340 1.038054 0.108 Uiso 1 1 calc R U . . .
C152 C 0.9845(19) 0.4066(14) 1.0660(18) 0.091(6) Uani 1 1 d . U . . .
H15D H 0.956645 0.368030 1.066686 0.109 Uiso 1 1 calc R U . . .
C153 C 0.9518(19) 0.4536(14) 1.0811(19) 0.092(6) Uani 1 1 d . U . . .
C154 C 0.877(2) 0.4424(11) 1.100(2) 0.105(14) Uani 1 1 d . U . . .
H15E H 0.863731 0.479468 1.108301 0.157 Uiso 1 1 calc R U . . .
H15F H 0.835407 0.420371 1.070518 0.157 Uiso 1 1 calc R U . . .
H15G H 0.883710 0.419944 1.132276 0.157 Uiso 1 1 calc R U . . .
C155 C 0.6180(15) 0.7260(10) 1.5795(11) 0.053(4) Uani 1 1 d . U . . .
C156 C 0.5639(17) 0.7043(11) 1.6059(13) 0.062(4) Uani 1 1 d . U . . .
C157 C 0.505(2) 0.6821(13) 1.6388(17) 0.077(4) Uani 1 1 d . U . . .
C158 C 0.431(2) 0.6546(15) 1.6127(19) 0.088(5) Uani 1 1 d . U . . .
H15H H 0.415406 0.651029 1.573976 0.106 Uiso 1 1 calc R U . . .
C159 C 0.374(2) 0.6298(17) 1.6479(15) 0.098(5) Uani 1 1 d D U . . .
H15I H 0.322735 0.609512 1.630866 0.117 Uiso 1 1 calc R U . . .
C160 C 0.3983(19) 0.6372(15) 1.7070(16) 0.100(5) Uani 1 1 d D U . . .
C161 C 0.476(2) 0.6664(15) 1.732(2) 0.095(5) Uani 1 1 d D U . . .
H16B H 0.492475 0.670709 1.770592 0.114 Uiso 1 1 calc R U . . .
C162 C 0.528(2) 0.6891(15) 1.6994(18) 0.086(5) Uani 1 1 d . U . . .
H16C H 0.579614 0.709263 1.716706 0.103 Uiso 1 1 calc R U . . .
C163 C 0.3391(16) 0.6088(13) 1.7409(12) 0.110(7) Uani 1 1 d D U . . .
C164 C 0.351(4) 0.647(3) 1.795(2) 0.50(13) Uani 1 1 d D U . . .
H16D H 0.341859 0.686291 1.785323 0.744 Uiso 1 1 calc R U . . .
H16E H 0.313294 0.629682 1.815637 0.744 Uiso 1 1 calc R U . . .
H16F H 0.404278 0.650128 1.816466 0.744 Uiso 1 1 calc R U . . .
C165 C 0.353(3) 0.5464(18) 1.755(3) 0.19(3) Uani 1 1 d D U . . .
H16G H 0.315955 0.528606 1.776165 0.286 Uiso 1 1 calc R U . . .
H16H H 0.345080 0.522573 1.721022 0.286 Uiso 1 1 calc R U . . .
H16I H 0.406758 0.548868 1.776365 0.286 Uiso 1 1 calc R U . . .
C166 C 0.2527(15) 0.604(3) 1.707(2) 0.23(4) Uani 1 1 d D U . . .
H16J H 0.243291 0.642936 1.698126 0.341 Uiso 1 1 calc R U . . .
H16K H 0.244514 0.579950 1.673395 0.341 Uiso 1 1 calc R U . . .
H16L H 0.216281 0.586254 1.728859 0.341 Uiso 1 1 calc R U . . .
C167 C 0.9451(18) 0.7306(12) 1.0432(12) 0.058(5) Uani 1 1 d . U . . .
C168 C 0.9758(17) 0.7420(11) 1.0085(11) 0.056(4) Uani 1 1 d . U . . .
C169 C 1.0195(18) 0.7615(13) 0.9653(13) 0.064(4) Uani 1 1 d . U . . .
C170 C 0.982(2) 0.7851(13) 0.9146(13) 0.070(4) Uani 1 1 d . U . . .
H17A H 0.927390 0.785583 0.906947 0.084 Uiso 1 1 calc R U . . .
C171 C 1.028(2) 0.8079(14) 0.8759(14) 0.074(5) Uani 1 1 d . U . . .
H17B H 1.005926 0.825960 0.844455 0.088 Uiso 1 1 calc R U . . .
C172 C 1.111(2) 0.8020(15) 0.8871(14) 0.073(4) Uani 1 1 d . U . . .
C173 C 1.142(2) 0.7789(14) 0.9355(14) 0.072(5) Uani 1 1 d . U . . .
H17C H 1.195761 0.776918 0.943037 0.086 Uiso 1 1 calc R U . . .
C174 C 1.1000(19) 0.7580(14) 0.9744(14) 0.069(4) Uani 1 1 d . U . . .
H17D H 1.124983 0.741844 1.006345 0.083 Uiso 1 1 calc R U . . .
C175 C 1.168(2) 0.8298(15) 0.8490(15) 0.078(5) Uani 1 1 d . U . . .
C176 C 1.232(2) 0.8810(17) 0.8817(17) 0.097(12) Uani 1 1 d . U . . .
H17E H 1.263699 0.866114 0.913281 0.146 Uiso 1 1 calc R U . . .
H17F H 1.265065 0.898679 0.858032 0.146 Uiso 1 1 calc R U . . .
H17G H 1.205882 0.910243 0.894399 0.146 Uiso 1 1 calc R U . . .
C177 C 1.117(2) 0.854(2) 0.7989(14) 0.104(13) Uani 1 1 d . U . . .
H17H H 1.077258 0.822282 0.778184 0.156 Uiso 1 1 calc R U . . .
H17I H 1.091858 0.883391 0.811792 0.156 Uiso 1 1 calc R U . . .
H17J H 1.151040 0.871827 0.775425 0.156 Uiso 1 1 calc R U . . .
C178 C 1.205(2) 0.7788(18) 0.8316(17) 0.096(10) Uani 1 1 d . U . . .
H17K H 1.236217 0.764925 0.864216 0.144 Uiso 1 1 calc R U . . .
H17L H 1.163204 0.746931 0.812974 0.144 Uiso 1 1 calc R U . . .
H17M H 1.238838 0.792892 0.806931 0.144 Uiso 1 1 calc R U . . .
S4 S 1.1583(12) 0.5303(5) 1.4432(8) 0.187(6) Uani 1 1 d D U . . .
F12 F 1.170(2) 0.5673(12) 1.5468(11) 0.207(9) Uani 1 1 d D U . . .
O12 O 1.144(3) 0.4700(9) 1.460(2) 0.189(9) Uani 1 1 d D U . . .
O11 O 1.0870(17) 0.5562(16) 1.432(2) 0.198(9) Uani 1 1 d D U . . .
O10 O 1.209(3) 0.5468(15) 1.405(2) 0.199(9) Uani 1 1 d D U . . .
F11 F 1.2798(15) 0.5542(13) 1.5277(13) 0.219(9) Uani 1 1 d D U . . .
F10 F 1.230(2) 0.6303(8) 1.5004(13) 0.220(10) Uani 1 1 d D U . . .
C4' C 1.2107(15) 0.5719(8) 1.5065(9) 0.198(7) Uani 1 1 d D 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
Au1 P6 2.311(6) . ?
Au1 P1 2.314(6) . ?
Au1 Pt1 2.9260(15) . ?
Au2 P4 2.318(6) . ?
Au2 P3 2.319(5) . ?
Au2 Pt1 3.0517(14) . ?
Au3 P7 2.326(7) . ?
Au3 P12 2.338(7) . ?
Au3 Pt2 3.0956(16) . ?
Au4 P9 2.321(6) . ?
Au4 P10 2.327(6) . ?
Au4 Pt2 3.0086(14) . ?
Pt1 C9 1.845(16) . ?
Pt1 C155 1.89(3) . ?
Pt1 P2 2.288(5) . ?
Pt1 P5 2.319(5) . ?
Pt2 C18 2.01(2) . ?
Pt2 C167 2.08(3) . ?
Pt2 P8 2.313(5) . ?
Pt2 P11 2.321(5) . ?
P1 C1 1.80(3) . ?
P1 C19 1.80(3) . ?
P1 C26 1.81(2) . ?
P2 C2 1.78(3) . ?
P2 C33 1.84(3) . ?
P2 C1 1.89(2) . ?
P3 C39 1.82(3) . ?
P3 C46 1.84(3) . ?
P3 C2 1.85(3) . ?
P4 C3 1.75(3) . ?
P4 C53 1.80(2) . ?
P4 C60 1.83(2) . ?
P5 C67 1.78(3) . ?
P5 C4 1.85(2) . ?
P5 C3 1.87(2) . ?
P6 C73 1.83(3) . ?
P6 C80 1.83(3) . ?
P6 C4 1.871(19) . ?
P7 C94 1.781(18) . ?
P7 C5 1.81(3) . ?
P7 C87 1.889(19) . ?
P8 C101 1.75(3) . ?
P8 C6 1.82(2) . ?
P8 C5 1.87(2) . ?
P9 C107 1.77(3) . ?
P9 C114 1.82(3) . ?
P9 C6 1.88(3) . ?
P10 C121 1.77(2) . ?
P10 C128 1.83(3) . ?
P10 C7 1.84(2) . ?
P11 C135 1.83(3) . ?
P11 C7 1.84(2) . ?
P11 C8 1.87(3) . ?
P12 C148 1.81(3) . ?
P12 C8 1.83(3) . ?
P12 C141 1.85(5) . ?
S1 O1 1.40(2) . ?
S1 O2 1.453(19) . ?
S1 O3 1.46(2) . ?
S1 C1' 1.74(3) . ?
S2 O4 1.39(3) . ?
S2 O6 1.44(2) . ?
S2 O5 1.45(3) . ?
S2 C2' 1.83(5) . ?
S3 O9 1.37(5) . ?
S3 O7 1.60(6) . ?
S3 O8 1.61(5) . ?
S3 C3' 1.780(9) . ?
F1 C1' 1.41(4) . ?
F2 C1' 1.32(4) . ?
F3 C1' 1.36(3) . ?
F4 C2' 1.34(5) . ?
F5 C2' 1.29(5) . ?
F6 C2' 1.29(5) . ?
F7 C3' 1.345(10) . ?
F8 C3' 1.337(10) . ?
F9 C3' 1.344(10) . ?
C9 C10 1.35(3) . ?
C10 C11 1.45(3) . ?
C11 C16 1.41(3) . ?
C11 C12 1.42(3) . ?
C12 C13 1.40(4) . ?
C13 C14 1.43(4) . ?
C14 C17 1.41(3) . ?
C14 C15 1.44(3) . ?
C15 C16 1.39(3) . ?
C17 C18 1.20(3) . ?
C19 C20 1.38(6) . ?
C19 C24 1.46(6) . ?
C20 C21 1.38(4) . ?
C20 C25 1.56(6) . ?
C21 C22 1.36(6) . ?
C22 C23 1.38(6) . ?
C23 C24 1.31(4) . ?
C26 C27 1.43(3) . ?
C26 C31 1.44(4) . ?
C27 C28 1.43(4) . ?
C28 C29 1.29(4) . ?
C29 C30 1.42(4) . ?
C30 C31 1.37(3) . ?
C31 C32 1.45(4) . ?
C33 C38 1.38(4) . ?
C33 C34 1.42(4) . ?
C34 C35 1.43(4) . ?
C35 C36 1.38(4) . ?
C36 C37 1.38(5) . ?
C37 C38 1.43(4) . ?
C39 C40 1.40(4) . ?
C39 C44 1.44(4) . ?
C40 C41 1.39(4) . ?
C41 C42 1.39(4) . ?
C42 C43 1.38(5) . ?
C43 C44 1.43(4) . ?
C44 C45 1.48(4) . ?
C46 C47 1.37(4) . ?
C46 C51 1.43(4) . ?
C47 C48 1.41(4) . ?
C48 C49 1.37(5) . ?
C49 C50 1.36(5) . ?
C50 C51 1.44(4) . ?
C51 C52 1.49(5) . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.41(4) . ?
C60 C65 1.39(4) . ?
C60 C61 1.41(4) . ?
C61 C62 1.38(3) . ?
C62 C63 1.37(4) . ?
C63 C64 1.30(4) . ?
C64 C65 1.47(4) . ?
C65 C66 1.45(5) . ?
C67 C72 1.37(4) . ?
C67 C68 1.38(4) . ?
C68 C69 1.42(4) . ?
C69 C70 1.35(5) . ?
C70 C71 1.37(5) . ?
C71 C72 1.45(4) . ?
C73 C78 1.40(4) . ?
C73 C74 1.42(5) . ?
C74 C75 1.40(4) . ?
C75 C76 1.32(4) . ?
C76 C77 1.39(5) . ?
C77 C78 1.41(5) . ?
C78 C79 1.52(5) . ?
C80 C85 1.34(5) . ?
C80 C81 1.39(5) . ?
C81 C82 1.37(4) . ?
C82 C83 1.29(5) . ?
C83 C84 1.39(5) . ?
C84 C85 1.36(4) . ?
C85 C86 1.50(5) . ?
C87 C88 1.3900 . ?
C87 C92 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C90 C91 1.3900 . ?
C91 C92 1.3900 . ?
C92 C93 1.42(5) . ?
C94 C95 1.3900 . ?
C94 C99 1.3900 . ?
C95 C96 1.3900 . ?
C95 C100 1.48(5) . ?
C96 C97 1.3900 . ?
C97 C98 1.3900 . ?
C98 C99 1.3900 . ?
C101 C102 1.32(5) . ?
C101 C106 1.42(6) . ?
C102 C103 1.53(5) . ?
C103 C104 1.36(6) . ?
C104 C105 1.48(6) . ?
C105 C106 1.35(5) . ?
C107 C108 1.42(4) . ?
C107 C112 1.44(4) . ?
C108 C109 1.36(4) . ?
C109 C110 1.40(4) . ?
C110 C111 1.38(4) . ?
C111 C112 1.38(4) . ?
C112 C113 1.51(5) . ?
C114 C119 1.34(4) . ?
C114 C115 1.42(4) . ?
C115 C116 1.42(4) . ?
C116 C117 1.42(4) . ?
C117 C118 1.38(4) . ?
C118 C119 1.37(4) . ?
C119 C120 1.59(4) . ?
C121 C126 1.39(3) . ?
C121 C122 1.40(3) . ?
C122 C123 1.40(3) . ?
C123 C124 1.36(4) . ?
C124 C125 1.41(4) . ?
C125 C126 1.35(4) . ?
C126 C127 1.54(4) . ?
C128 C129 1.39(4) . ?
C128 C133 1.39(4) . ?
C129 C130 1.43(4) . ?
C130 C131 1.40(5) . ?
C131 C132 1.34(4) . ?
C132 C133 1.39(4) . ?
C133 C134 1.45(4) . ?
C135 C136 1.35(5) . ?
C135 C140 1.42(4) . ?
C136 C137 1.49(5) . ?
C137 C138 1.39(4) . ?
C138 C139 1.42(5) . ?
C139 C140 1.40(5) . ?
C141 C142 1.41(5) . ?
C141 C146 1.41(6) . ?
C142 C143 1.32(6) . ?
C143 C144 1.35(6) . ?
C144 C145 1.46(6) . ?
C145 C146 1.36(6) . ?
C146 C147 1.42(5) . ?
C148 C149 1.38(4) . ?
C148 C153 1.41(4) . ?
C149 C150 1.35(4) . ?
C150 C151 1.34(4) . ?
C151 C152 1.31(5) . ?
C152 C153 1.40(4) . ?
C153 C154 1.45(5) . ?
C155 C156 1.29(4) . ?
C156 C157 1.47(4) . ?
C157 C158 1.34(5) . ?
C157 C162 1.45(5) . ?
C158 C159 1.51(4) . ?
C159 C160 1.42(5) . ?
C160 C161 1.39(5) . ?
C160 C163 1.533(10) . ?
C161 C162 1.39(4) . ?
C163 C165 1.533(10) . ?
C163 C164 1.533(10) . ?
C163 C166 1.535(10) . ?
C167 C168 1.12(4) . ?
C168 C169 1.47(4) . ?
C169 C174 1.39(4) . ?
C169 C170 1.44(4) . ?
C170 C171 1.43(4) . ?
C171 C172 1.44(5) . ?
C172 C173 1.35(5) . ?
C172 C175 1.57(4) . ?
C173 C174 1.37(4) . ?
C175 C177 1.53(5) . ?
C175 C176 1.53(5) . ?
C175 C178 1.54(5) . ?
S4 O12 1.445(10) . ?
S4 O10 1.449(10) . ?
S4 O11 1.453(10) . ?
S4 C4' 1.781(9) . ?
F12 C4' 1.339(10) . ?
F11 C4' 1.344(10) . ?
F10 C4' 1.339(10) . ?
 
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
P6 Au1 P1 172.4(2) . . ?
P6 Au1 Pt1 93.51(14) . . ?
P1 Au1 Pt1 91.58(17) . . ?
P4 Au2 P3 174.0(2) . . ?
P4 Au2 Pt1 87.01(13) . . ?
P3 Au2 Pt1 96.05(15) . . ?
P7 Au3 P12 177.6(3) . . ?
P7 Au3 Pt2 93.54(17) . . ?
P12 Au3 Pt2 88.81(17) . . ?
P9 Au4 P10 173.0(2) . . ?
P9 Au4 Pt2 92.06(14) . . ?
P10 Au4 Pt2 91.37(14) . . ?
C9 Pt1 C155 164.8(9) . . ?
C9 Pt1 P2 88.0(5) . . ?
C155 Pt1 P2 86.6(7) . . ?
C9 Pt1 P5 87.9(5) . . ?
C155 Pt1 P5 98.4(7) . . ?
P2 Pt1 P5 174.2(2) . . ?
C9 Pt1 Au1 77.7(4) . . ?
C155 Pt1 Au1 88.5(8) . . ?
P2 Pt1 Au1 93.34(16) . . ?
P5 Pt1 Au1 89.67(14) . . ?
C9 Pt1 Au2 68.9(5) . . ?
C155 Pt1 Au2 124.3(8) . . ?
P2 Pt1 Au2 82.83(13) . . ?
P5 Pt1 Au2 91.96(14) . . ?
Au1 Pt1 Au2 146.50(5) . . ?
C18 Pt2 C167 167.8(10) . . ?
C18 Pt2 P8 92.4(7) . . ?
C167 Pt2 P8 85.8(8) . . ?
C18 Pt2 P11 95.5(7) . . ?
C167 Pt2 P11 86.4(8) . . ?
P8 Pt2 P11 172.1(2) . . ?
C18 Pt2 Au4 84.5(7) . . ?
C167 Pt2 Au4 83.5(7) . . ?
P8 Pt2 Au4 89.80(13) . . ?
P11 Pt2 Au4 90.14(13) . . ?
C18 Pt2 Au3 117.3(7) . . ?
C167 Pt2 Au3 74.7(7) . . ?
P8 Pt2 Au3 87.01(13) . . ?
P11 Pt2 Au3 90.10(14) . . ?
Au4 Pt2 Au3 158.12(6) . . ?
C1 P1 C19 108.1(18) . . ?
C1 P1 C26 105.3(12) . . ?
C19 P1 C26 105.3(13) . . ?
C1 P1 Au1 112.6(7) . . ?
C19 P1 Au1 112.1(14) . . ?
C26 P1 Au1 112.9(10) . . ?
C2 P2 C33 100.5(12) . . ?
C2 P2 C1 107.7(11) . . ?
C33 P2 C1 103.4(12) . . ?
C2 P2 Pt1 113.5(8) . . ?
C33 P2 Pt1 118.7(10) . . ?
C1 P2 Pt1 111.8(8) . . ?
C39 P3 C46 107.4(14) . . ?
C39 P3 C2 109.5(12) . . ?
C46 P3 C2 105.7(14) . . ?
C39 P3 Au2 114.5(10) . . ?
C46 P3 Au2 113.0(11) . . ?
C2 P3 Au2 106.4(9) . . ?
C3 P4 C53 107.9(13) . . ?
C3 P4 C60 107.1(13) . . ?
C53 P4 C60 107.7(12) . . ?
C3 P4 Au2 107.3(8) . . ?
C53 P4 Au2 113.6(10) . . ?
C60 P4 Au2 112.9(8) . . ?
C67 P5 C4 104.9(13) . . ?
C67 P5 C3 105.2(13) . . ?
C4 P5 C3 99.3(11) . . ?
C67 P5 Pt1 124.9(11) . . ?
C4 P5 Pt1 111.5(8) . . ?
C3 P5 Pt1 108.0(9) . . ?
C73 P6 C80 107.9(14) . . ?
C73 P6 C4 105.3(13) . . ?
C80 P6 C4 107.8(13) . . ?
C73 P6 Au1 110.7(9) . . ?
C80 P6 Au1 117.3(12) . . ?
C4 P6 Au1 107.1(8) . . ?
C94 P7 C5 110.6(13) . . ?
C94 P7 C87 105.9(14) . . ?
C5 P7 C87 103.5(12) . . ?
C94 P7 Au3 113.5(10) . . ?
C5 P7 Au3 107.8(8) . . ?
C87 P7 Au3 115.1(8) . . ?
C101 P8 C6 108.7(19) . . ?
C101 P8 C5 102.4(15) . . ?
C6 P8 C5 95.4(12) . . ?
C101 P8 Pt2 123.6(15) . . ?
C6 P8 Pt2 110.0(10) . . ?
C5 P8 Pt2 113.0(8) . . ?
C107 P9 C114 106.5(14) . . ?
C107 P9 C6 111.9(15) . . ?
C114 P9 C6 105.4(13) . . ?
C107 P9 Au4 116.7(10) . . ?
C114 P9 Au4 109.4(10) . . ?
C6 P9 Au4 106.4(10) . . ?
C121 P10 C128 107.2(12) . . ?
C121 P10 C7 109.9(11) . . ?
C128 P10 C7 105.1(12) . . ?
C121 P10 Au4 113.6(8) . . ?
C128 P10 Au4 113.2(11) . . ?
C7 P10 Au4 107.5(7) . . ?
C135 P11 C7 104.5(12) . . ?
C135 P11 C8 103.6(14) . . ?
C7 P11 C8 99.9(11) . . ?
C135 P11 Pt2 126.5(11) . . ?
C7 P11 Pt2 108.6(7) . . ?
C8 P11 Pt2 110.4(10) . . ?
C148 P12 C8 108.1(14) . . ?
C148 P12 C141 105.9(18) . . ?
C8 P12 C141 107.2(16) . . ?
C148 P12 Au3 115.5(12) . . ?
C8 P12 Au3 107.6(10) . . ?
C141 P12 Au3 112.3(14) . . ?
O1 S1 O2 114.2(14) . . ?
O1 S1 O3 114.0(17) . . ?
O2 S1 O3 114.8(14) . . ?
O1 S1 C1' 105.0(15) . . ?
O2 S1 C1' 105.1(14) . . ?
O3 S1 C1' 102.1(15) . . ?
O4 S2 O6 113.4(19) . . ?
O4 S2 O5 117(2) . . ?
O6 S2 O5 113.6(17) . . ?
O4 S2 C2' 106(3) . . ?
O6 S2 C2' 103(2) . . ?
O5 S2 C2' 101.7(19) . . ?
O9 S3 O7 111(4) . . ?
O9 S3 O8 111(3) . . ?
O7 S3 O8 109(4) . . ?
O9 S3 C3' 117(4) . . ?
O7 S3 C3' 99(3) . . ?
O8 S3 C3' 109(3) . . ?
F2 C1' F3 107(3) . . ?
F2 C1' F1 104(3) . . ?
F3 C1' F1 101(3) . . ?
F2 C1' S1 115(2) . . ?
F3 C1' S1 116(2) . . ?
F1 C1' S1 111(2) . . ?
P1 C1 P2 116.2(11) . . ?
P2 C2 P3 116.2(13) . . ?
F5 C2' F6 107(5) . . ?
F5 C2' F4 107(4) . . ?
F6 C2' F4 109(3) . . ?
F5 C2' S2 114(3) . . ?
F6 C2' S2 111(3) . . ?
F4 C2' S2 109(4) . . ?
P4 C3 P5 115.7(16) . . ?
F8 C3' F9 103.5(14) . . ?
F8 C3' F7 107.1(15) . . ?
F9 C3' F7 103.9(14) . . ?
F8 C3' S3 113.6(13) . . ?
F9 C3' S3 113.6(14) . . ?
F7 C3' S3 114.0(13) . . ?
P5 C4 P6 110.3(11) . . ?
P7 C5 P8 115.7(14) . . ?
P8 C6 P9 113.0(14) . . ?
P11 C7 P10 112.8(10) . . ?
P12 C8 P11 112.1(15) . . ?
C10 C9 Pt1 166.1(14) . . ?
C9 C10 C11 168.7(18) . . ?
C16 C11 C12 119(2) . . ?
C16 C11 C10 118(2) . . ?
C12 C11 C10 123(2) . . ?
C13 C12 C11 121(2) . . ?
C12 C13 C14 121(2) . . ?
C17 C14 C13 122(2) . . ?
C17 C14 C15 121(2) . . ?
C13 C14 C15 117(2) . . ?
C16 C15 C14 121(2) . . ?
C15 C16 C11 121(2) . . ?
C18 C17 C14 175(3) . . ?
C17 C18 Pt2 174(2) . . ?
C20 C19 C24 114(3) . . ?
C20 C19 P1 124(3) . . ?
C24 C19 P1 122(3) . . ?
C19 C20 C21 122(5) . . ?
C19 C20 C25 119(3) . . ?
C21 C20 C25 119(4) . . ?
C22 C21 C20 119(5) . . ?
C21 C22 C23 122(3) . . ?
C24 C23 C22 118(5) . . ?
C23 C24 C19 125(5) . . ?
C27 C26 C31 119(2) . . ?
C27 C26 P1 119.8(19) . . ?
C31 C26 P1 120.7(17) . . ?
C28 C27 C26 118(3) . . ?
C29 C28 C27 122(3) . . ?
C28 C29 C30 121(3) . . ?
C31 C30 C29 121(3) . . ?
C30 C31 C26 118(2) . . ?
C30 C31 C32 118(3) . . ?
C26 C31 C32 123(2) . . ?
C38 C33 C34 122(3) . . ?
C38 C33 P2 118(2) . . ?
C34 C33 P2 120(2) . . ?
C33 C34 C35 121(3) . . ?
C36 C35 C34 118(3) . . ?
C37 C36 C35 120(3) . . ?
C36 C37 C38 125(3) . . ?
C33 C38 C37 115(3) . . ?
C40 C39 C44 119(3) . . ?
C40 C39 P3 116(2) . . ?
C44 C39 P3 125(2) . . ?
C41 C40 C39 125(3) . . ?
C40 C41 C42 116(3) . . ?
C43 C42 C41 122(3) . . ?
C42 C43 C44 123(3) . . ?
C43 C44 C39 115(3) . . ?
C43 C44 C45 122(3) . . ?
C39 C44 C45 123(3) . . ?
C47 C46 C51 123(3) . . ?
C47 C46 P3 119(2) . . ?
C51 C46 P3 118(2) . . ?
C46 C47 C48 119(3) . . ?
C49 C48 C47 120(3) . . ?
C50 C49 C48 122(3) . . ?
C49 C50 C51 120(3) . . ?
C46 C51 C50 116(3) . . ?
C46 C51 C52 124(3) . . ?
C50 C51 C52 121(3) . . ?
C54 C53 C58 120.0 . . ?
C54 C53 P4 114.8(16) . . ?
C58 C53 P4 124.5(16) . . ?
C53 C54 C55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C55 C56 C57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 C59 114(2) . . ?
C53 C58 C59 126(2) . . ?
C65 C60 C61 120(2) . . ?
C65 C60 P4 120(2) . . ?
C61 C60 P4 120(2) . . ?
C62 C61 C60 121(3) . . ?
C63 C62 C61 118(3) . . ?
C64 C63 C62 124(3) . . ?
C63 C64 C65 121(3) . . ?
C60 C65 C66 125(3) . . ?
C60 C65 C64 116(3) . . ?
C66 C65 C64 119(3) . . ?
C72 C67 C68 118(3) . . ?
C72 C67 P5 121(2) . . ?
C68 C67 P5 121(3) . . ?
C67 C68 C69 119(3) . . ?
C70 C69 C68 120(3) . . ?
C69 C70 C71 124(3) . . ?
C70 C71 C72 113(3) . . ?
C67 C72 C71 125(3) . . ?
C78 C73 C74 119(3) . . ?
C78 C73 P6 121(3) . . ?
C74 C73 P6 119(2) . . ?
C75 C74 C73 121(3) . . ?
C76 C75 C74 117(4) . . ?
C75 C76 C77 126(4) . . ?
C76 C77 C78 117(3) . . ?
C73 C78 C77 120(3) . . ?
C73 C78 C79 120(3) . . ?
C77 C78 C79 121(3) . . ?
C85 C80 C81 120(3) . . ?
C85 C80 P6 124(3) . . ?
C81 C80 P6 114(3) . . ?
C82 C81 C80 121(3) . . ?
C83 C82 C81 117(4) . . ?
C82 C83 C84 123(3) . . ?
C85 C84 C83 120(3) . . ?
C80 C85 C84 118(4) . . ?
C80 C85 C86 122(3) . . ?
C84 C85 C86 120(3) . . ?
C88 C87 C92 120.0 . . ?
C88 C87 P7 119.0(15) . . ?
C92 C87 P7 121.0(15) . . ?
C87 C88 C89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C91 C90 C89 120.0 . . ?
C92 C91 C90 120.0 . . ?
C91 C92 C87 120.0 . . ?
C91 C92 C93 120(2) . . ?
C87 C92 C93 119(2) . . ?
C95 C94 C99 120.0 . . ?
C95 C94 P7 125.9(15) . . ?
C99 C94 P7 114.1(15) . . ?
C94 C95 C96 120.0 . . ?
C94 C95 C100 125(2) . . ?
C96 C95 C100 115(2) . . ?
C97 C96 C95 120.0 . . ?
C96 C97 C98 120.0 . . ?
C99 C98 C97 120.0 . . ?
C98 C99 C94 120.0 . . ?
C102 C101 C106 117(3) . . ?
C102 C101 P8 124(4) . . ?
C106 C101 P8 119(3) . . ?
C101 C102 C103 121(4) . . ?
C104 C103 C102 116(4) . . ?
C103 C104 C105 125(4) . . ?
C106 C105 C104 111(4) . . ?
C105 C106 C101 129(4) . . ?
C108 C107 C112 116(3) . . ?
C108 C107 P9 119(2) . . ?
C112 C107 P9 125(2) . . ?
C109 C108 C107 125(3) . . ?
C108 C109 C110 116(3) . . ?
C111 C110 C109 124(3) . . ?
C112 C111 C110 119(3) . . ?
C111 C112 C107 120(3) . . ?
C111 C112 C113 118(3) . . ?
C107 C112 C113 122(3) . . ?
C119 C114 C115 119(3) . . ?
C119 C114 P9 123(2) . . ?
C115 C114 P9 118(2) . . ?
C116 C115 C114 122(3) . . ?
C115 C116 C117 114(3) . . ?
C118 C117 C116 124(3) . . ?
C119 C118 C117 119(3) . . ?
C114 C119 C118 123(3) . . ?
C114 C119 C120 120(3) . . ?
C118 C119 C120 117(3) . . ?
C126 C121 C122 117(2) . . ?
C126 C121 P10 127.1(19) . . ?
C122 C121 P10 115.9(17) . . ?
C121 C122 C123 122(2) . . ?
C124 C123 C122 119(2) . . ?
C123 C124 C125 120(2) . . ?
C126 C125 C124 121(2) . . ?
C125 C126 C121 122(2) . . ?
C125 C126 C127 117(2) . . ?
C121 C126 C127 121(2) . . ?
C129 C128 C133 119(3) . . ?
C129 C128 P10 119(2) . . ?
C133 C128 P10 122(2) . . ?
C128 C129 C130 123(3) . . ?
C131 C130 C129 115(3) . . ?
C132 C131 C130 124(3) . . ?
C131 C132 C133 121(3) . . ?
C128 C133 C132 119(3) . . ?
C128 C133 C134 120(2) . . ?
C132 C133 C134 120(3) . . ?
C136 C135 C140 125(3) . . ?
C136 C135 P11 119(2) . . ?
C140 C135 P11 115(3) . . ?
C135 C136 C137 117(3) . . ?
C138 C137 C136 119(3) . . ?
C137 C138 C139 120(3) . . ?
C140 C139 C138 122(3) . . ?
C139 C140 C135 116(3) . . ?
C142 C141 C146 121(4) . . ?
C142 C141 P12 116(4) . . ?
C146 C141 P12 123(3) . . ?
C143 C142 C141 124(5) . . ?
C142 C143 C144 118(5) . . ?
C143 C144 C145 119(5) . . ?
C146 C145 C144 123(5) . . ?
C145 C146 C141 114(4) . . ?
C145 C146 C147 122(4) . . ?
C141 C146 C147 123(4) . . ?
C149 C148 C153 119(3) . . ?
C149 C148 P12 119(2) . . ?
C153 C148 P12 121(3) . . ?
C150 C149 C148 118(3) . . ?
C151 C150 C149 125(3) . . ?
C152 C151 C150 118(3) . . ?
C151 C152 C153 123(3) . . ?
C152 C153 C148 117(3) . . ?
C152 C153 C154 121(3) . . ?
C148 C153 C154 122(3) . . ?
C156 C155 Pt1 179(2) . . ?
C155 C156 C157 176(3) . . ?
C158 C157 C162 120(3) . . ?
C158 C157 C156 120(4) . . ?
C162 C157 C156 120(3) . . ?
C157 C158 C159 118(4) . . ?
C160 C159 C158 120(4) . . ?
C161 C160 C159 119(3) . . ?
C161 C160 C163 122(3) . . ?
C159 C160 C163 118(3) . . ?
C162 C161 C160 120(4) . . ?
C161 C162 C157 122(4) . . ?
C165 C163 C160 109.5(16) . . ?
C165 C163 C164 110.2(18) . . ?
C160 C163 C164 109.6(17) . . ?
C165 C163 C166 108.7(18) . . ?
C160 C163 C166 110.3(16) . . ?
C164 C163 C166 108.5(18) . . ?
C168 C167 Pt2 165(3) . . ?
C167 C168 C169 175(3) . . ?
C174 C169 C170 119(3) . . ?
C174 C169 C168 119(3) . . ?
C170 C169 C168 122(3) . . ?
C171 C170 C169 120(3) . . ?
C170 C171 C172 118(3) . . ?
C173 C172 C171 118(3) . . ?
C173 C172 C175 120(3) . . ?
C171 C172 C175 121(3) . . ?
C172 C173 C174 126(3) . . ?
C173 C174 C169 119(3) . . ?
C177 C175 C176 109(3) . . ?
C177 C175 C178 112(3) . . ?
C176 C175 C178 112(3) . . ?
C177 C175 C172 108(3) . . ?
C176 C175 C172 110(3) . . ?
C178 C175 C172 106(3) . . ?
O12 S4 O10 120(2) . . ?
O12 S4 O11 113(3) . . ?
O10 S4 O11 113(3) . . ?
O12 S4 C4' 104(2) . . ?
O10 S4 C4' 104(3) . . ?
O11 S4 C4' 99(2) . . ?
F10 C4' F12 104.8(13) . . ?
F10 C4' F11 106.8(14) . . ?
F12 C4' F11 106.1(14) . . ?
F10 C4' S4 113.3(13) . . ?
F12 C4' S4 114.1(13) . . ?
F11 C4' S4 111.0(13) . . ?
 
_refine_diff_density_max    7.569
_refine_diff_density_min   -4.805
_refine_diff_density_rms    0.374




# start Validation Reply Form
_vrf_PLAT973_Pt2Au4
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       4.58 eA-3  
PROBLEM: Check Calcd Positive Resid. Density on       Au2       3.71 eA-3
PROBLEM: Check Calcd Positive Resid. Density on       Au4       3.61 eA-3 
PROBLEM: Check Calcd Positive Resid. Density on       Au1       3.32 eA-3  
PROBLEM: Check Calcd Positive Resid. Density on       Pt2       3.21 eA-3 
RESPONSE: Residual electron density does not make chemical 
sense. Residual electron resides too close to heavy metal
atom center.
;
# END Validation Reply Form
