#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:47:06 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/74/7237465.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7237465
loop_
_publ_author_name
'Natarajan, Nagarajan'
'Shi, Lin-Xi'
'Xiao, Hui'
'Wang, Jin-Yun'
'Zhang, Li-Yi'
'Zhang, Xu'
'Chen, Zhong-Ning'
_publ_section_title
;
 Using phosphorescent PtAu3 clusters for superior solution-processable
 organic light emitting diodes with very small efficiency roll-off
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8966
_journal_paper_doi               10.1039/C8TC03270J
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C202 H152 Ag2 B2 Cl0 F48 O0 P10 Pt'
_chemical_formula_weight         4233.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-31 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.8870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.1023(4)
_cell_length_b                   21.5915(5)
_cell_length_c                   27.3560(6)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.33
_cell_volume                     10610.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture '
_diffrn_measurement_method       'Bruker D8 Venture '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            121336
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.201
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       Bloc
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
The unit cell contains highly disordered CH2Cl2 molecules which have been treated as 
a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         2.395
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       0.00229(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1197
_refine_ls_number_reflns         24324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1285P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17337
_reflns_number_total             24324
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8tc03270j2.cif
_cod_data_source_block           complex_11
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7237465
_shelx_shelxl_version_number     2016/6
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Pt1 Pt 1.000000 0.500000 0.500000 0.04315(11) Uani 1 2 d S . P
Ag1 Ag 0.75792(2) 0.55074(2) 0.29499(2) 0.03580(11) Uani 1 1 d . . .
P1 P 0.91166(7) 0.52573(5) 0.42224(4) 0.0381(3) Uani 1 1 d . . .
P2 P 0.85155(6) 0.63356(5) 0.34148(4) 0.0330(2) Uani 1 1 d . . .
P3 P 0.73328(7) 0.53142(6) 0.37750(4) 0.0422(3) Uani 1 1 d . . .
P4 P 0.84730(7) 0.45994(5) 0.31283(4) 0.0378(3) Uani 1 1 d . . .
P5 P 0.66657(6) 0.56104(5) 0.20845(4) 0.0353(2) Uani 1 1 d . . .
F1 F 0.5729(5) 0.2963(2) 0.6511(3) 0.171(3) Uani 1 1 d . . .
F2 F 0.6067(3) 0.2162(3) 0.6977(2) 0.138(2) Uani 1 1 d . . .
F3 F 0.5050(3) 0.2198(2) 0.6436(2) 0.1184(18) Uani 1 1 d . . .
F4 F 0.5490(3) 0.2843(3) 0.4649(2) 0.143(3) Uani 1 1 d . . .
F5 F 0.6355(6) 0.2415(6) 0.4532(3) 0.263(7) Uani 1 1 d . . .
F6 F 0.5376(12) 0.2034(5) 0.4398(3) 0.409(14) Uani 1 1 d . . .
F7 F 0.9933(4) 0.1767(3) 0.5391(4) 0.203(4) Uani 1 1 d . . .
F8 F 0.9059(5) 0.1831(3) 0.4797(2) 0.178(4) Uani 1 1 d . . .
F9 F 0.9110(6) 0.2255(2) 0.5466(4) 0.220(5) Uani 1 1 d . . .
F10 F 0.8978(2) -0.0729(2) 0.50103(17) 0.0995(16) Uani 1 1 d . . .
F11 F 1.00086(18) -0.04617(16) 0.55629(14) 0.0646(9) Uani 1 1 d . . .
F12 F 0.9210(2) -0.09172(16) 0.58210(18) 0.0805(12) Uani 1 1 d . . .
F13 F 0.5483(6) -0.0590(4) 0.4306(2) 0.253(7) Uani 1 1 d . . .
F14 F 0.6473(4) -0.0935(4) 0.4523(3) 0.178(4) Uani 1 1 d . . .
F15 F 0.5716(6) -0.1432(3) 0.4637(2) 0.193(4) Uani 1 1 d . . .
F16 F 0.4696(3) -0.0821(3) 0.6075(2) 0.131(2) Uani 1 1 d . . .
F17 F 0.5687(3) -0.1215(2) 0.6575(2) 0.121(2) Uani 1 1 d . . .
F18 F 0.5387(3) -0.0292(2) 0.66667(19) 0.0989(15) Uani 1 1 d . . .
F19 F 0.9459(2) 0.19995(17) 0.77290(16) 0.0748(10) Uani 1 1 d . . .
F20 F 0.8343(2) 0.22763(18) 0.75749(18) 0.0879(13) Uani 1 1 d . . .
F21 F 0.8930(3) 0.1749(2) 0.82621(17) 0.0970(14) Uani 1 1 d . . .
F22 F 0.9003(6) -0.0880(3) 0.7430(3) 0.184(4) Uani 1 1 d . . .
F23 F 0.8188(5) -0.0851(3) 0.7675(4) 0.192(4) Uani 1 1 d . . .
F24 F 0.9118(8) -0.0486(3) 0.8153(3) 0.303(8) Uani 1 1 d . . .
C1 C 0.7073(3) 0.5986(3) 0.4087(2) 0.0553(14) Uani 1 1 d . . .
C2 C 0.6727(4) 0.6496(3) 0.3780(3) 0.0750(18) Uani 1 1 d . . .
H2A H 0.665829 0.649670 0.341945 0.090 Uiso 1 1 calc R U .
C3 C 0.6483(5) 0.7004(4) 0.3997(4) 0.088(2) Uani 1 1 d . . .
H3A H 0.621853 0.732983 0.377915 0.105 Uiso 1 1 calc R U .
C4 C 0.6613(5) 0.7032(4) 0.4493(3) 0.099(3) Uani 1 1 d . . .
H4A H 0.641390 0.736097 0.463543 0.118 Uiso 1 1 calc R U .
C5 C 0.7021(4) 0.6604(4) 0.4796(4) 0.104(3) Uani 1 1 d . . .
H5A H 0.715263 0.665036 0.516192 0.125 Uiso 1 1 calc R U .
C6 C 0.7268(4) 0.6088(4) 0.4606(3) 0.084(2) Uani 1 1 d . . .
H6A H 0.757986 0.579819 0.484280 0.101 Uiso 1 1 calc R U .
C7 C 0.6684(4) 0.4708(3) 0.3791(2) 0.074(2) Uani 1 1 d . . .
C8 C 0.6632(8) 0.4493(6) 0.4242(3) 0.177(7) Uani 1 1 d . . .
H8A H 0.694036 0.465827 0.456503 0.213 Uiso 1 1 calc R U .
C9 C 0.6120(9) 0.4027(7) 0.4227(4) 0.220(10) Uani 1 1 d . . .
H9A H 0.604842 0.389677 0.453796 0.264 Uiso 1 1 calc R U .
C10 C 0.5727(7) 0.3763(5) 0.3771(3) 0.164(6) Uani 1 1 d . . .
H10A H 0.541338 0.342070 0.376957 0.197 Uiso 1 1 calc R U .
C11 C 0.5766(5) 0.3973(4) 0.3310(3) 0.102(3) Uani 1 1 d . . .
H11A H 0.547273 0.379101 0.298995 0.122 Uiso 1 1 calc R U .
C12 C 0.6248(3) 0.4459(3) 0.3324(2) 0.0720(19) Uani 1 1 d . . .
H12A H 0.627738 0.462083 0.300850 0.086 Uiso 1 1 calc R U .
C13 C 0.9263(3) 0.6502(2) 0.31630(19) 0.0415(10) Uani 1 1 d . . .
C14 C 0.9806(3) 0.6953(3) 0.3374(2) 0.0551(13) Uani 1 1 d . . .
H14A H 0.978650 0.719567 0.365864 0.066 Uiso 1 1 calc R U .
C15 C 1.0365(4) 0.7050(3) 0.3177(4) 0.083(2) Uani 1 1 d . . .
H15A H 1.073501 0.735481 0.332685 0.100 Uiso 1 1 calc R U .
C16 C 1.0390(4) 0.6698(3) 0.2753(3) 0.082(2) Uani 1 1 d . . .
H16A H 1.077896 0.676238 0.261599 0.099 Uiso 1 1 calc R U .
C17 C 0.9852(4) 0.6257(3) 0.2534(3) 0.076(2) Uani 1 1 d . . .
H17A H 0.986090 0.602594 0.224128 0.091 Uiso 1 1 calc R U .
C18 C 0.9303(3) 0.6156(2) 0.2744(2) 0.0519(13) Uani 1 1 d . . .
H18A H 0.894208 0.584268 0.259979 0.062 Uiso 1 1 calc R U .
C19 C 0.8155(2) 0.7099(2) 0.35044(18) 0.0373(10) Uani 1 1 d . . .
C20 C 0.8433(3) 0.7450(2) 0.39558(19) 0.0467(12) Uani 1 1 d . . .
H20A H 0.885619 0.730810 0.423189 0.056 Uiso 1 1 calc R U .
C21 C 0.8100(4) 0.8006(3) 0.4008(2) 0.0590(14) Uani 1 1 d . . .
H21A H 0.827715 0.823152 0.432417 0.071 Uiso 1 1 calc R U .
C22 C 0.7513(3) 0.8228(3) 0.3600(3) 0.0659(16) Uani 1 1 d . . .
H22A H 0.728435 0.860803 0.363451 0.079 Uiso 1 1 calc R U .
C23 C 0.7252(3) 0.7900(3) 0.3136(3) 0.0632(16) Uani 1 1 d . . .
H23A H 0.685820 0.806261 0.284938 0.076 Uiso 1 1 calc R U .
C24 C 0.7567(3) 0.7337(2) 0.3092(2) 0.0493(12) Uani 1 1 d . . .
H24A H 0.738022 0.710917 0.277735 0.059 Uiso 1 1 calc R U .
C25 C 0.8914(3) 0.4351(2) 0.26708(17) 0.0386(10) Uani 1 1 d . . .
C26 C 0.8697(3) 0.4624(2) 0.21782(16) 0.0383(10) Uani 1 1 d . . .
H26A H 0.830773 0.492139 0.208548 0.046 Uiso 1 1 calc R U .
C27 C 0.9038(3) 0.4469(2) 0.18244(19) 0.0473(12) Uani 1 1 d . . .
H27A H 0.888360 0.465886 0.149123 0.057 Uiso 1 1 calc R U .
C28 C 0.9604(3) 0.4038(3) 0.1957(2) 0.0546(13) Uani 1 1 d . . .
H28A H 0.984111 0.393134 0.171462 0.065 Uiso 1 1 calc R U .
C29 C 0.9827(3) 0.3760(3) 0.2441(2) 0.0571(14) Uani 1 1 d . . .
H29A H 1.021505 0.346083 0.252844 0.068 Uiso 1 1 calc R U .
C30 C 0.9492(3) 0.3913(2) 0.2798(2) 0.0517(13) Uani 1 1 d . . .
H30A H 0.965161 0.372168 0.313046 0.062 Uiso 1 1 calc R U .
C31 C 0.8258(3) 0.3868(2) 0.33907(17) 0.0447(11) Uani 1 1 d . . .
C32 C 0.7613(4) 0.3575(3) 0.3119(2) 0.0685(17) Uani 1 1 d . . .
H32A H 0.729041 0.374621 0.280261 0.082 Uiso 1 1 calc R U .
C33 C 0.7427(5) 0.3025(4) 0.3307(3) 0.091(2) Uani 1 1 d . . .
H33A H 0.698848 0.280785 0.311038 0.109 Uiso 1 1 calc R U .
C34 C 0.7873(5) 0.2794(3) 0.3773(3) 0.081(2) Uani 1 1 d . . .
H34A H 0.772766 0.243040 0.390874 0.097 Uiso 1 1 calc R U .
C35 C 0.8509(4) 0.3073(3) 0.4040(2) 0.0697(19) Uani 1 1 d . . .
H35A H 0.881685 0.290200 0.436108 0.084 Uiso 1 1 calc R U .
C36 C 0.8726(4) 0.3607(2) 0.3855(2) 0.0567(14) Uani 1 1 d . . .
H36A H 0.918874 0.379607 0.404110 0.068 Uiso 1 1 calc R U .
C37 C 0.9037(3) 0.60939(19) 0.40931(17) 0.0375(10) Uani 1 1 d . . .
H37A H 0.954551 0.626801 0.419268 0.045 Uiso 1 1 calc R U .
H37B H 0.879317 0.628377 0.432323 0.045 Uiso 1 1 calc R U .
C38 C 0.8215(3) 0.5029(2) 0.42618(19) 0.0448(12) Uani 1 1 d . . .
H38A H 0.821146 0.515579 0.460877 0.054 Uiso 1 1 calc R U .
H38B H 0.819534 0.457083 0.425214 0.054 Uiso 1 1 calc R U .
C39 C 0.9278(3) 0.4902(2) 0.36623(18) 0.0418(11) Uani 1 1 d . . .
H39A H 0.963275 0.455631 0.379305 0.050 Uiso 1 1 calc R U .
H39B H 0.952788 0.521336 0.351296 0.050 Uiso 1 1 calc R U .
C40 C 0.6030(3) 0.6258(2) 0.19781(19) 0.0408(10) Uani 1 1 d . . .
C41 C 0.5726(4) 0.6393(3) 0.2358(2) 0.0660(17) Uani 1 1 d . . .
H41A H 0.586107 0.615458 0.266844 0.079 Uiso 1 1 calc R U .
C42 C 0.5215(4) 0.6885(3) 0.2285(3) 0.0734(18) Uani 1 1 d . . .
H42A H 0.498866 0.697109 0.253751 0.088 Uiso 1 1 calc R U .
C43 C 0.5051(3) 0.7235(3) 0.1847(3) 0.0649(17) Uani 1 1 d . . .
H43A H 0.471680 0.757305 0.180044 0.078 Uiso 1 1 calc R U .
C44 C 0.5349(3) 0.7116(3) 0.1479(3) 0.0705(18) Uani 1 1 d . . .
H44A H 0.522244 0.736822 0.117665 0.085 Uiso 1 1 calc R U .
C45 C 0.5842(3) 0.6625(3) 0.1537(2) 0.0564(14) Uani 1 1 d . . .
H45A H 0.605001 0.654063 0.127419 0.068 Uiso 1 1 calc R U .
C46 C 0.7079(3) 0.5682(2) 0.15834(18) 0.0427(11) Uani 1 1 d . . .
C47 C 0.7651(3) 0.6122(3) 0.1672(2) 0.0499(12) Uani 1 1 d . . .
H47A H 0.777180 0.638102 0.196996 0.060 Uiso 1 1 calc R U .
C48 C 0.8047(3) 0.6183(3) 0.1324(2) 0.0609(15) Uani 1 1 d . . .
H48A H 0.843505 0.647976 0.138643 0.073 Uiso 1 1 calc R U .
C49 C 0.7862(3) 0.5801(3) 0.0887(2) 0.0641(17) Uani 1 1 d . . .
H49A H 0.812348 0.583813 0.064862 0.077 Uiso 1 1 calc R U .
C50 C 0.7296(3) 0.5368(4) 0.0800(2) 0.0651(17) Uani 1 1 d . . .
H50A H 0.717293 0.511002 0.050124 0.078 Uiso 1 1 calc R U .
C51 C 0.6908(3) 0.5308(3) 0.11436(19) 0.0521(13) Uani 1 1 d . . .
H51A H 0.652191 0.500964 0.107809 0.063 Uiso 1 1 calc R U .
C52 C 0.6069(3) 0.4921(2) 0.19174(18) 0.0395(10) Uani 1 1 d . . .
C53 C 0.5322(3) 0.4936(2) 0.1868(2) 0.0443(11) Uani 1 1 d . . .
H53A H 0.508696 0.532062 0.187879 0.053 Uiso 1 1 calc R U .
C54 C 0.4917(3) 0.4388(2) 0.18010(19) 0.0462(11) Uani 1 1 d . . .
H54A H 0.440608 0.440143 0.176992 0.055 Uiso 1 1 calc R U .
C55 C 0.5247(3) 0.3826(2) 0.1780(2) 0.0504(12) Uani 1 1 d . . .
H55A H 0.496343 0.345495 0.173073 0.061 Uiso 1 1 calc R U .
C56 C 0.5995(3) 0.3803(2) 0.1830(2) 0.0498(12) Uani 1 1 d . . .
H56A H 0.622485 0.341781 0.181185 0.060 Uiso 1 1 calc R U .
C57 C 0.6401(3) 0.4348(2) 0.1908(2) 0.0460(11) Uani 1 1 d . . .
H57A H 0.691716 0.433040 0.195493 0.055 Uiso 1 1 calc R U .
C58 C 0.9539(3) 0.5671(2) 0.52992(17) 0.0463(12) Uani 1 1 d . . .
C59 C 0.9244(3) 0.6061(2) 0.54660(17) 0.0432(11) Uani 1 1 d . . .
C60 C 0.8868(3) 0.6522(2) 0.56717(18) 0.0409(10) Uani 1 1 d . . .
C61 C 0.8536(4) 0.6361(2) 0.6031(2) 0.0601(15) Uani 1 1 d . . .
H61A H 0.858046 0.594774 0.615789 0.072 Uiso 1 1 calc R U .
C62 C 0.8139(3) 0.6791(3) 0.6210(2) 0.0568(14) Uani 1 1 d . . .
H62A H 0.791595 0.666499 0.645567 0.068 Uiso 1 1 calc R U .
C63 C 0.8060(3) 0.7397(2) 0.60404(19) 0.0421(10) Uani 1 1 d . . .
C64 C 0.8411(3) 0.7564(2) 0.56930(19) 0.0422(10) Uani 1 1 d . . .
H64A H 0.837987 0.798085 0.557646 0.051 Uiso 1 1 calc R U .
C65 C 0.8806(3) 0.7139(2) 0.55110(19) 0.0436(11) Uani 1 1 d . . .
H65A H 0.903899 0.726927 0.527224 0.052 Uiso 1 1 calc R U .
C66 C 0.7589(3) 0.7853(2) 0.6227(2) 0.0490(12) Uani 1 1 d . . .
C67 C 0.6767(3) 0.7668(3) 0.5974(3) 0.0646(16) Uani 1 1 d . . .
H67A H 0.669846 0.724046 0.606829 0.097 Uiso 1 1 calc R U .
H67B H 0.645653 0.794519 0.609800 0.097 Uiso 1 1 calc R U .
H67C H 0.662224 0.770241 0.559545 0.097 Uiso 1 1 calc R U .
C68 C 0.7674(3) 0.8517(2) 0.6072(2) 0.0535(13) Uani 1 1 d . . .
H68A H 0.753502 0.854372 0.569352 0.080 Uiso 1 1 calc R U .
H68B H 0.734837 0.878704 0.618800 0.080 Uiso 1 1 calc R U .
H68C H 0.819218 0.864859 0.623584 0.080 Uiso 1 1 calc R U .
C69 C 0.7808(4) 0.7823(3) 0.6817(2) 0.0643(16) Uani 1 1 d . . .
H69A H 0.775657 0.739672 0.692267 0.096 Uiso 1 1 calc R U .
H69B H 0.832598 0.795752 0.697726 0.096 Uiso 1 1 calc R U .
H69C H 0.748218 0.809596 0.692942 0.096 Uiso 1 1 calc R U .
C70 C 0.6833(3) 0.1351(2) 0.5891(2) 0.0457(11) Uani 1 1 d . . .
C71 C 0.6544(3) 0.1608(2) 0.6246(2) 0.0502(12) Uani 1 1 d . . .
H71A H 0.668184 0.144068 0.658654 0.060 Uiso 1 1 calc R U .
C72 C 0.6045(3) 0.2116(3) 0.6108(3) 0.0620(15) Uani 1 1 d . . .
C73 C 0.5819(4) 0.2354(3) 0.5613(3) 0.0683(17) Uani 1 1 d . . .
H73A H 0.547674 0.268948 0.551991 0.082 Uiso 1 1 calc R U .
C74 C 0.6095(4) 0.2101(3) 0.5256(3) 0.0667(17) Uani 1 1 d . . .
C75 C 0.6596(3) 0.1600(2) 0.5393(2) 0.0524(13) Uani 1 1 d . . .
H75A H 0.677521 0.142731 0.513894 0.063 Uiso 1 1 calc R U .
C76 C 0.5754(4) 0.2382(4) 0.6510(3) 0.084(2) Uani 1 1 d . . .
C77 C 0.5845(6) 0.2344(3) 0.4718(3) 0.094(3) Uani 1 1 d . . .
C78 C 0.6771(3) 0.0154(2) 0.58433(19) 0.0404(10) Uani 1 1 d . . .
C79 C 0.6368(3) -0.0049(2) 0.6151(2) 0.0476(12) Uani 1 1 d . . .
H79A H 0.646689 0.012764 0.648578 0.057 Uiso 1 1 calc R U .
C80 C 0.5821(3) -0.0508(2) 0.5980(2) 0.0506(12) Uani 1 1 d . . .
C81 C 0.5656(3) -0.0772(2) 0.5496(2) 0.0503(12) Uani 1 1 d . . .
H81A H 0.528028 -0.107991 0.537908 0.060 Uiso 1 1 calc R U .
C82 C 0.6053(3) -0.0575(2) 0.5183(2) 0.0475(12) Uani 1 1 d . . .
C83 C 0.6595(3) -0.0120(2) 0.5356(2) 0.0425(11) Uani 1 1 d . . .
H83A H 0.685489 0.000933 0.513353 0.051 Uiso 1 1 calc R U .
C84 C 0.5428(4) -0.0725(3) 0.6340(3) 0.0707(19) Uani 1 1 d . . .
C85 C 0.5893(4) -0.0855(3) 0.4661(2) 0.0622(15) Uani 1 1 d . . .
C86 C 0.8003(3) 0.0711(2) 0.57570(18) 0.0392(10) Uani 1 1 d . . .
C87 C 0.8307(3) 0.1236(2) 0.56152(18) 0.0445(11) Uani 1 1 d . . .
H87A H 0.810152 0.162934 0.564443 0.053 Uiso 1 1 calc R U .
C88 C 0.8901(3) 0.1208(2) 0.54321(19) 0.0504(13) Uani 1 1 d . . .
C89 C 0.9232(3) 0.0649(3) 0.53874(19) 0.0474(12) Uani 1 1 d . . .
H89A H 0.963666 0.062912 0.526058 0.057 Uiso 1 1 calc R U .
C90 C 0.8943(3) 0.0119(2) 0.55372(19) 0.0420(11) Uani 1 1 d . . .
C91 C 0.8344(3) 0.0150(2) 0.57110(19) 0.0402(10) Uani 1 1 d . . .
H91A H 0.815683 -0.022317 0.580290 0.048 Uiso 1 1 calc R U .
C92 C 0.9177(4) 0.1787(3) 0.5267(2) 0.0636(16) Uani 1 1 d . . .
C93 C 0.9286(3) -0.0497(3) 0.5485(2) 0.0525(13) Uani 1 1 d . . .
C94 C 0.7854(3) 0.0693(2) 0.66574(19) 0.0417(10) Uani 1 1 d . . .
C95 C 0.8122(3) 0.1228(2) 0.6952(2) 0.0448(11) Uani 1 1 d . . .
H95A H 0.799907 0.162040 0.678830 0.054 Uiso 1 1 calc R U .
C96 C 0.8560(3) 0.1207(3) 0.7473(2) 0.0521(13) Uani 1 1 d . . .
C97 C 0.8770(3) 0.0650(3) 0.7725(2) 0.0546(13) Uani 1 1 d . . .
H97A H 0.907029 0.063676 0.808149 0.065 Uiso 1 1 calc R U .
C98 C 0.8533(4) 0.0108(3) 0.7445(2) 0.0571(14) Uani 1 1 d . . .
C99 C 0.8074(3) 0.0140(2) 0.6921(2) 0.0471(12) Uani 1 1 d . . .
H99A H 0.790628 -0.023618 0.673859 0.056 Uiso 1 1 calc R U .
C100 C 0.8822(3) 0.1802(3) 0.7761(3) 0.0641(16) Uani 1 1 d . . .
C101 C 0.8772(6) -0.0490(3) 0.7698(3) 0.086(2) Uani 1 1 d . . .
B1 B 0.7364(3) 0.0728(3) 0.6036(2) 0.0421(12) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'
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
C58 Pt1 C58 180.0 3_766 .
C58 Pt1 P1 94.78(12) 3_766 .
C58 Pt1 P1 85.22(12) . .
C58 Pt1 P1 85.22(12) 3_766 3_766
C58 Pt1 P1 94.78(12) . 3_766
P1 Pt1 P1 180.0 . 3_766
P5 Ag1 P3 127.17(4) . .
P5 Ag1 P4 118.18(4) . .
P3 Ag1 P4 91.06(4) . .
P5 Ag1 P2 125.00(4) . .
P3 Ag1 P2 88.97(4) . .
P4 Ag1 P2 97.73(4) . .
C38 P1 C39 111.5(2) . .
C38 P1 C37 104.9(2) . .
C39 P1 C37 106.1(2) . .
C38 P1 Pt1 106.93(16) . .
C39 P1 Pt1 113.29(15) . .
C37 P1 Pt1 113.85(14) . .
C13 P2 C19 104.6(2) . .
C13 P2 C37 102.2(2) . .
C19 P2 C37 102.5(2) . .
C13 P2 Ag1 117.29(16) . .
C19 P2 Ag1 117.82(15) . .
C37 P2 Ag1 110.43(15) . .
C7 P3 C1 105.3(3) . .
C7 P3 C38 101.7(3) . .
C1 P3 C38 104.5(2) . .
C7 P3 Ag1 119.0(2) . .
C1 P3 Ag1 116.95(18) . .
C38 P3 Ag1 107.42(18) . .
C25 P4 C31 103.5(2) . .
C25 P4 C39 101.2(2) . .
C31 P4 C39 103.4(2) . .
C25 P4 Ag1 122.46(15) . .
C31 P4 Ag1 120.95(18) . .
C39 P4 Ag1 101.76(14) . .
C46 P5 C40 104.7(2) . .
C46 P5 C52 106.0(2) . .
C40 P5 C52 105.1(2) . .
C46 P5 Ag1 113.15(16) . .
C40 P5 Ag1 116.62(16) . .
C52 P5 Ag1 110.39(15) . .
C6 C1 C2 113.8(6) . .
C6 C1 P3 126.4(5) . .
C2 C1 P3 119.2(5) . .
C3 C2 C1 121.1(7) . .
C3 C2 H2A 119.5 . .
C1 C2 H2A 119.5 . .
C4 C3 C2 120.6(8) . .
C4 C3 H3A 119.7 . .
C2 C3 H3A 119.7 . .
C3 C4 C5 119.5(8) . .
C3 C4 H4A 120.3 . .
C5 C4 H4A 120.3 . .
C4 C5 C6 122.6(9) . .
C4 C5 H5A 118.7 . .
C6 C5 H5A 118.7 . .
C1 C6 C5 121.2(7) . .
C1 C6 H6A 119.4 . .
C5 C6 H6A 119.4 . .
C8 C7 C12 120.3(6) . .
C8 C7 P3 122.2(6) . .
C12 C7 P3 117.5(4) . .
C7 C8 C9 119.3(8) . .
C7 C8 H8A 120.3 . .
C9 C8 H8A 120.3 . .
C10 C9 C8 119.9(9) . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
C9 C10 C11 121.8(8) . .
C9 C10 H10A 119.1 . .
C11 C10 H10A 119.1 . .
C10 C11 C12 118.1(7) . .
C10 C11 H11A 121.0 . .
C12 C11 H11A 121.0 . .
C7 C12 C11 120.4(6) . .
C7 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
C18 C13 C14 118.3(5) . .
C18 C13 P2 118.4(4) . .
C14 C13 P2 123.3(4) . .
C15 C14 C13 121.0(6) . .
C15 C14 H14A 119.5 . .
C13 C14 H14A 119.5 . .
C14 C15 C16 119.6(6) . .
C14 C15 H15A 120.2 . .
C16 C15 H15A 120.2 . .
C17 C16 C15 120.3(6) . .
C17 C16 H16A 119.9 . .
C15 C16 H16A 119.9 . .
C18 C17 C16 119.4(6) . .
C18 C17 H17A 120.3 . .
C16 C17 H17A 120.3 . .
C17 C18 C13 121.4(6) . .
C17 C18 H18A 119.3 . .
C13 C18 H18A 119.3 . .
C20 C19 C24 118.4(4) . .
C20 C19 P2 124.2(3) . .
C24 C19 P2 117.4(4) . .
C21 C20 C19 120.8(5) . .
C21 C20 H20A 119.6 . .
C19 C20 H20A 119.6 . .
C22 C21 C20 119.7(5) . .
C22 C21 H21A 120.2 . .
C20 C21 H21A 120.2 . .
C21 C22 C23 120.4(5) . .
C21 C22 H22A 119.8 . .
C23 C22 H22A 119.8 . .
C24 C23 C22 119.8(5) . .
C24 C23 H23A 120.1 . .
C22 C23 H23A 120.1 . .
C23 C24 C19 120.8(5) . .
C23 C24 H24A 119.6 . .
C19 C24 H24A 119.6 . .
C26 C25 C30 118.2(4) . .
C26 C25 P4 119.1(3) . .
C30 C25 P4 122.6(4) . .
C27 C26 C25 121.3(4) . .
C27 C26 H26A 119.4 . .
C25 C26 H26A 119.4 . .
C26 C27 C28 119.6(5) . .
C26 C27 H27A 120.2 . .
C28 C27 H27A 120.2 . .
C27 C28 C29 120.3(5) . .
C27 C28 H28A 119.9 . .
C29 C28 H28A 119.9 . .
C30 C29 C28 120.5(5) . .
C30 C29 H29A 119.7 . .
C28 C29 H29A 119.7 . .
C29 C30 C25 120.1(5) . .
C29 C30 H30A 119.9 . .
C25 C30 H30A 119.9 . .
C32 C31 C36 119.2(5) . .
C32 C31 P4 117.9(4) . .
C36 C31 P4 122.9(4) . .
C31 C32 C33 119.7(6) . .
C31 C32 H32A 120.2 . .
C33 C32 H32A 120.2 . .
C34 C33 C32 120.1(7) . .
C34 C33 H33A 120.0 . .
C32 C33 H33A 120.0 . .
C35 C34 C33 120.8(7) . .
C35 C34 H34A 119.6 . .
C33 C34 H34A 119.6 . .
C34 C35 C36 120.6(6) . .
C34 C35 H35A 119.7 . .
C36 C35 H35A 119.7 . .
C35 C36 C31 119.5(6) . .
C35 C36 H36A 120.3 . .
C31 C36 H36A 120.3 . .
P1 C37 P2 116.7(2) . .
P1 C37 H37A 108.1 . .
P2 C37 H37A 108.1 . .
P1 C37 H37B 108.1 . .
P2 C37 H37B 108.1 . .
H37A C37 H37B 107.3 . .
P1 C38 P3 120.7(3) . .
P1 C38 H38A 107.2 . .
P3 C38 H38A 107.2 . .
P1 C38 H38B 107.2 . .
P3 C38 H38B 107.2 . .
H38A C38 H38B 106.8 . .
P1 C39 P4 118.7(3) . .
P1 C39 H39A 107.6 . .
P4 C39 H39A 107.6 . .
P1 C39 H39B 107.6 . .
P4 C39 H39B 107.6 . .
H39A C39 H39B 107.1 . .
C45 C40 C41 118.9(5) . .
C45 C40 P5 122.9(4) . .
C41 C40 P5 118.1(4) . .
C40 C41 C42 119.9(6) . .
C40 C41 H41A 120.1 . .
C42 C41 H41A 120.1 . .
C43 C42 C41 119.0(6) . .
C43 C42 H42A 120.5 . .
C41 C42 H42A 120.5 . .
C44 C43 C42 121.8(6) . .
C44 C43 H43A 119.1 . .
C42 C43 H43A 119.1 . .
C43 C44 C45 120.3(6) . .
C43 C44 H44A 119.9 . .
C45 C44 H44A 119.9 . .
C40 C45 C44 120.0(6) . .
C40 C45 H45A 120.0 . .
C44 C45 H45A 120.0 . .
C51 C46 C47 118.8(5) . .
C51 C46 P5 124.9(4) . .
C47 C46 P5 116.2(4) . .
C46 C47 C48 120.7(5) . .
C46 C47 H47A 119.6 . .
C48 C47 H47A 119.6 . .
C49 C48 C47 119.0(6) . .
C49 C48 H48A 120.5 . .
C47 C48 H48A 120.5 . .
C50 C49 C48 120.1(5) . .
C50 C49 H49A 120.0 . .
C48 C49 H49A 120.0 . .
C49 C50 C51 120.7(6) . .
C49 C50 H50A 119.6 . .
C51 C50 H50A 119.6 . .
C50 C51 C46 120.6(6) . .
C50 C51 H51A 119.7 . .
C46 C51 H51A 119.7 . .
C53 C52 C57 118.6(4) . .
C53 C52 P5 122.5(4) . .
C57 C52 P5 118.4(4) . .
C52 C53 C54 120.1(5) . .
C52 C53 H53A 119.9 . .
C54 C53 H53A 119.9 . .
C55 C54 C53 120.8(5) . .
C55 C54 H54A 119.6 . .
C53 C54 H54A 119.6 . .
C54 C55 C56 119.8(5) . .
C54 C55 H55A 120.1 . .
C56 C55 H55A 120.1 . .
C57 C56 C55 119.3(5) . .
C57 C56 H56A 120.3 . .
C55 C56 H56A 120.3 . .
C56 C57 C52 121.4(5) . .
C56 C57 H57A 119.3 . .
C52 C57 H57A 119.3 . .
C59 C58 Pt1 177.8(5) . .
C58 C59 C60 178.2(6) . .
C61 C60 C65 117.0(4) . .
C61 C60 C59 120.7(5) . .
C65 C60 C59 122.3(5) . .
C60 C61 C62 121.3(5) . .
C60 C61 H61A 119.4 . .
C62 C61 H61A 119.4 . .
C63 C62 C61 121.8(5) . .
C63 C62 H62A 119.1 . .
C61 C62 H62A 119.1 . .
C62 C63 C64 117.0(4) . .
C62 C63 C66 120.4(5) . .
C64 C63 C66 122.5(4) . .
C63 C64 C65 121.7(4) . .
C63 C64 H64A 119.2 . .
C65 C64 H64A 119.2 . .
C64 C65 C60 121.2(5) . .
C64 C65 H65A 119.4 . .
C60 C65 H65A 119.4 . .
C68 C66 C69 108.5(5) . .
C68 C66 C63 112.6(4) . .
C69 C66 C63 110.2(4) . .
C68 C66 C67 107.9(5) . .
C69 C66 C67 109.6(5) . .
C63 C66 C67 108.1(4) . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C66 C68 H68A 109.5 . .
C66 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C66 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C66 C69 H69A 109.5 . .
C66 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C66 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C71 C70 C75 117.2(5) . .
C71 C70 B1 121.2(5) . .
C75 C70 B1 121.3(4) . .
C70 C71 C72 121.1(5) . .
C70 C71 H71A 119.5 . .
C72 C71 H71A 119.5 . .
C73 C72 C71 120.7(6) . .
C73 C72 C76 120.4(6) . .
C71 C72 C76 118.9(6) . .
C74 C73 C72 119.0(6) . .
C74 C73 H73A 120.5 . .
C72 C73 H73A 120.5 . .
C73 C74 C75 120.5(6) . .
C73 C74 C77 119.7(7) . .
C75 C74 C77 119.8(7) . .
C70 C75 C74 121.6(5) . .
C70 C75 H75A 119.2 . .
C74 C75 H75A 119.2 . .
F1 C76 F2 111.6(7) . .
F1 C76 F3 105.0(6) . .
F2 C76 F3 98.1(8) . .
F1 C76 C72 114.0(8) . .
F2 C76 C72 114.7(5) . .
F3 C76 C72 112.0(6) . .
F6 C77 F5 105.1(13) . .
F6 C77 F4 97.8(12) . .
F5 C77 F4 106.9(8) . .
F6 C77 C74 115.3(7) . .
F5 C77 C74 114.6(8) . .
F4 C77 C74 115.3(9) . .
C83 C78 C79 116.2(5) . .
C83 C78 B1 123.0(4) . .
C79 C78 B1 120.5(4) . .
C78 C79 C80 121.7(5) . .
C78 C79 H79A 119.2 . .
C80 C79 H79A 119.2 . .
C81 C80 C79 121.1(5) . .
C81 C80 C84 120.0(5) . .
C79 C80 C84 118.9(5) . .
C80 C81 C82 118.1(5) . .
C80 C81 H81A 121.0 . .
C82 C81 H81A 121.0 . .
C83 C82 C81 120.4(5) . .
C83 C82 C85 120.2(5) . .
C81 C82 C85 119.4(5) . .
C82 C83 C78 122.5(5) . .
C82 C83 H83A 118.7 . .
C78 C83 H83A 118.7 . .
F17 C84 F18 111.0(7) . .
F17 C84 F16 107.6(6) . .
F18 C84 F16 100.7(6) . .
F17 C84 C80 113.6(5) . .
F18 C84 C80 112.5(5) . .
F16 C84 C80 110.6(6) . .
F13 C85 F15 109.9(8) . .
F13 C85 F14 102.7(8) . .
F15 C85 F14 95.2(7) . .
F13 C85 C82 117.4(6) . .
F15 C85 C82 114.2(6) . .
F14 C85 C82 114.7(5) . .
C87 C86 C91 115.4(4) . .
C87 C86 B1 124.0(4) . .
C91 C86 B1 120.1(4) . .
C86 C87 C88 122.5(5) . .
C86 C87 H87A 118.8 . .
C88 C87 H87A 118.8 . .
C89 C88 C87 121.4(4) . .
C89 C88 C92 119.1(5) . .
C87 C88 C92 119.4(5) . .
C88 C89 C90 116.9(5) . .
C88 C89 H89A 121.6 . .
C90 C89 H89A 121.6 . .
C91 C90 C89 121.3(5) . .
C91 C90 C93 120.7(4) . .
C89 C90 C93 117.9(5) . .
C90 C91 C86 122.5(4) . .
C90 C91 H91A 118.8 . .
C86 C91 H91A 118.8 . .
F9 C92 F8 114.0(8) . .
F9 C92 F7 100.6(8) . .
F8 C92 F7 93.6(7) . .
F9 C92 C88 118.4(5) . .
F8 C92 C88 115.2(5) . .
F7 C92 C88 110.6(6) . .
F11 C93 F10 105.6(4) . .
F11 C93 F12 106.3(5) . .
F10 C93 F12 107.6(5) . .
F11 C93 C90 113.3(4) . .
F10 C93 C90 111.2(5) . .
F12 C93 C90 112.4(4) . .
C99 C94 C95 115.1(5) . .
C99 C94 B1 123.0(4) . .
C95 C94 B1 121.8(5) . .
C96 C95 C94 122.6(5) . .
C96 C95 H95A 118.7 . .
C94 C95 H95A 118.7 . .
C97 C96 C95 120.9(5) . .
C97 C96 C100 119.8(5) . .
C95 C96 C100 119.2(5) . .
C96 C97 C98 118.5(5) . .
C96 C97 H97A 120.8 . .
C98 C97 H97A 120.8 . .
C97 C98 C99 119.7(5) . .
C97 C98 C101 119.5(6) . .
C99 C98 C101 120.9(6) . .
C94 C99 C98 123.2(5) . .
C94 C99 H99A 118.4 . .
C98 C99 H99A 118.4 . .
F19 C100 F21 106.0(5) . .
F19 C100 F20 104.5(6) . .
F21 C100 F20 107.7(5) . .
F19 C100 C96 113.1(5) . .
F21 C100 C96 112.1(6) . .
F20 C100 C96 112.8(5) . .
F24 C101 F22 115.0(10) . .
F24 C101 F23 102.0(9) . .
F22 C101 F23 92.0(8) . .
F24 C101 C98 117.4(7) . .
F22 C101 C98 114.8(6) . .
F23 C101 C98 111.6(8) . .
C78 B1 C94 112.8(4) . .
C78 B1 C86 112.1(4) . .
C94 B1 C86 103.2(4) . .
C78 B1 C70 103.7(4) . .
C94 B1 C70 111.9(4) . .
C86 B1 C70 113.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C58 2.009(4) 3_766
Pt1 C58 2.009(4) .
Pt1 P1 2.2888(10) .
Pt1 P1 2.2889(10) 3_766
Ag1 P5 2.4265(11) .
Ag1 P3 2.4926(13) .
Ag1 P4 2.5359(12) .
Ag1 P2 2.5428(12) .
P1 C38 1.830(6) .
P1 C39 1.831(5) .
P1 C37 1.837(4) .
P2 C13 1.820(5) .
P2 C19 1.834(4) .
P2 C37 1.857(4) .
P3 C7 1.813(6) .
P3 C1 1.834(6) .
P3 C38 1.861(5) .
P4 C25 1.811(5) .
P4 C31 1.838(5) .
P4 C39 1.843(5) .
P5 C46 1.807(5) .
P5 C40 1.810(5) .
P5 C52 1.836(5) .
F1 C76 1.254(9) .
F2 C76 1.302(9) .
F3 C76 1.351(9) .
F4 C77 1.253(10) .
F5 C77 1.251(12) .
F6 C77 1.217(12) .
F7 C92 1.367(9) .
F8 C92 1.231(7) .
F9 C92 1.175(7) .
F10 C93 1.328(7) .
F11 C93 1.326(6) .
F12 C93 1.334(7) .
F13 C85 1.169(8) .
F14 C85 1.299(8) .
F15 C85 1.288(9) .
F16 C84 1.354(9) .
F17 C84 1.250(9) .
F18 C84 1.313(7) .
F19 C100 1.319(7) .
F20 C100 1.352(7) .
F21 C100 1.320(8) .
F22 C101 1.288(10) .
F23 C101 1.346(12) .
F24 C101 1.195(9) .
C1 C6 1.358(9) .
C1 C2 1.407(9) .
C2 C3 1.400(10) .
C2 H2A 0.9500 .
C3 C4 1.294(11) .
C3 H3A 0.9500 .
C4 C5 1.308(12) .
C4 H4A 0.9500 .
C5 C6 1.379(10) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C8 1.351(10) .
C7 C12 1.375(9) .
C8 C9 1.394(12) .
C8 H8A 0.9500 .
C9 C10 1.344(14) .
C9 H9A 0.9500 .
C10 C11 1.365(11) .
C10 H10A 0.9500 .
C11 C12 1.389(9) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C18 1.392(7) .
C13 C14 1.396(7) .
C14 C15 1.366(9) .
C14 H14A 0.9500 .
C15 C16 1.402(10) .
C15 H15A 0.9500 .
C16 C17 1.378(10) .
C16 H16A 0.9500 .
C17 C18 1.373(8) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C20 1.392(7) .
C19 C24 1.392(6) .
C20 C21 1.388(7) .
C20 H20A 0.9500 .
C21 C22 1.370(9) .
C21 H21A 0.9500 .
C22 C23 1.390(9) .
C22 H22A 0.9500 .
C23 C24 1.379(7) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C26 1.398(6) .
C25 C30 1.405(7) .
C26 C27 1.378(7) .
C26 H26A 0.9500 .
C27 C28 1.379(8) .
C27 H27A 0.9500 .
C28 C29 1.383(8) .
C28 H28A 0.9500 .
C29 C30 1.377(8) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 C32 1.360(8) .
C31 C36 1.398(7) .
C32 C33 1.388(10) .
C32 H32A 0.9500 .
C33 C34 1.364(10) .
C33 H33A 0.9500 .
C34 C35 1.329(10) .
C34 H34A 0.9500 .
C35 C36 1.379(8) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C45 1.383(7) .
C40 C41 1.385(8) .
C41 C42 1.410(8) .
C41 H41A 0.9500 .
C42 C43 1.360(10) .
C42 H42A 0.9500 .
C43 C44 1.337(9) .
C43 H43A 0.9500 .
C44 C45 1.392(8) .
C44 H44A 0.9500 .
C45 H45A 0.9500 .
C46 C51 1.392(7) .
C46 C47 1.405(7) .
C47 C48 1.410(8) .
C47 H47A 0.9500 .
C48 C49 1.395(9) .
C48 H48A 0.9500 .
C49 C50 1.387(9) .
C49 H49A 0.9500 .
C50 C51 1.388(8) .
C50 H50A 0.9500 .
C51 H51A 0.9500 .
C52 C53 1.386(7) .
C52 C57 1.396(7) .
C53 C54 1.392(7) .
C53 H53A 0.9500 .
C54 C55 1.378(8) .
C54 H54A 0.9500 .
C55 C56 1.389(8) .
C55 H55A 0.9500 .
C56 C57 1.386(7) .
C56 H56A 0.9500 .
C57 H57A 0.9500 .
C58 C59 1.187(6) .
C59 C60 1.448(6) .
C60 C61 1.383(8) .
C60 C65 1.395(7) .
C61 C62 1.391(7) .
C61 H61A 0.9500 .
C62 C63 1.379(7) .
C62 H62A 0.9500 .
C63 C64 1.384(7) .
C63 C66 1.531(7) .
C64 C65 1.384(6) .
C64 H64A 0.9500 .
C65 H65A 0.9500 .
C66 C68 1.519(7) .
C66 C69 1.525(8) .
C66 C67 1.537(8) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 C71 1.384(7) .
C70 C75 1.389(7) .
C70 B1 1.650(7) .
C71 C72 1.418(7) .
C71 H71A 0.9500 .
C72 C73 1.372(9) .
C72 C76 1.506(9) .
C73 C74 1.371(10) .
C73 H73A 0.9500 .
C74 C75 1.409(8) .
C74 C77 1.481(10) .
C75 H75A 0.9500 .
C78 C83 1.390(7) .
C78 C79 1.391(7) .
C78 B1 1.639(8) .
C79 C80 1.400(8) .
C79 H79A 0.9500 .
C80 C81 1.375(8) .
C80 C84 1.503(8) .
C81 C82 1.391(7) .
C81 H81A 0.9500 .
C82 C83 1.387(7) .
C82 C85 1.483(8) .
C83 H83A 0.9500 .
C86 C87 1.388(6) .
C86 C91 1.402(7) .
C86 B1 1.645(7) .
C87 C88 1.389(7) .
C87 H87A 0.9500 .
C88 C89 1.387(8) .
C88 C92 1.484(7) .
C89 C90 1.391(7) .
C89 H89A 0.9500 .
C90 C91 1.381(7) .
C90 C93 1.512(7) .
C91 H91A 0.9500 .
C94 C99 1.385(7) .
C94 C95 1.402(7) .
C94 B1 1.640(8) .
C95 C96 1.387(8) .
C95 H95A 0.9500 .
C96 C97 1.375(8) .
C96 C100 1.502(8) .
C97 C98 1.388(8) .
C97 H97A 0.9500 .
C98 C99 1.404(8) .
C98 C101 1.464(9) .
C99 H99A 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 894 283 ' '
2 0.000 0.694 0.492 8 0 ' '
3 0.000 0.306 0.508 8 0 ' '
4 0.068 0.269 0.835 19 0 ' '
5 0.500 0.500 0.500 893 282 ' '
6 0.432 0.769 0.665 20 0 ' '
7 0.504 0.197 0.007 7 0 ' '
8 0.496 0.803 0.993 7 0 ' '
9 0.568 0.231 0.335 19 0 ' '
10 0.932 0.731 0.165 20 0 ' '
