#------------------------------------------------------------------------------
#$Date: 2016-10-05 12:46:12 +0300 (Wed, 05 Oct 2016) $
#$Revision: 186961 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/65/4086592.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_4086592
loop_
_publ_author_name
'Reiner, Benjamin R.'
'Bezpalko, Mark W.'
'Foxman, Bruce M.'
'Wade, Casey R.'
_publ_section_title
;
 Lewis Acid Catalysis with Cationic Dinuclear Gold(II,II) and
 Gold(III,III) Phosphorus Ylide Complexes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              2830
_journal_paper_doi               10.1021/acs.organomet.6b00403
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C35 H36 Au2 F6 N2 O6 P2 S2'
_chemical_formula_sum            'C35 H36 Au2 F6 N2 O6 P2 S2'
_chemical_formula_weight         1214.69
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-09-23
_audit_creation_method           CRYSTALS_ver_14.61_build_00000
_cell_angle_alpha                115.350(7)
_cell_angle_beta                 104.860(7)
_cell_angle_gamma                103.390(7)
_cell_formula_units_Z            4
_cell_length_a                   14.562(3)
_cell_length_b                   18.699(4)
_cell_length_c                   19.343(4)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.24
_cell_volume                     4234.7(16)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27877
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         26.145
_diffrn_reflns_theta_min         1.268
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.164
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicular
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.070
_platon_squeeze_details
;
It became apparent during the structure solution that 
the structure contained significant void volume (392.8 Å3 
per unit cell (9.3%)).  Electron density difference maps did 
not reveal significant electron density in the void areas, 
and a ?test? PLATON SQUEEZE run suggested only a small improvement 
in R1 (0.0025).  It was decided not to process the data using 
SQUEEZE: the data quality and/or probable desolvation of the 
original acetonitrile solvate contributed to the inability to 
further model the contents of the void areas. 
;
_refine_diff_density_max         5.32
_refine_diff_density_min         -4.60
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9818
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         27877
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.0129241
_refine_ls_shift/su_mean         0.0017654
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.12P)² +62.96P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2362
_refine_ls_wR_factor_gt          0.2078
_refine_ls_wR_factor_ref         0.2362
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              20
_reflns_limit_k_min              -23
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                18269
_reflns_number_total             20374
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.70
_oxford_diffrn_Wilson_scale      44.14
_oxford_refine_ls_r_factor_ref   0.1244
_oxford_refine_ls_scale          0.17609(10)
_oxford_reflns_number_all        27877
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'br3_70_0m in P-1'
_cod_data_source_file            om6b00403_si_002.cif
_cod_data_source_block           3_OTf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086591--4086592.cif.
;
_cod_original_cell_volume        4234.9(15)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4086592
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Au1 Au 0.53102(4) 0.92478(4) 0.01528(4) 0.0374 1.0000 Uani . .
Au2 Au 0.51349(5) 0.82192(4) 0.10275(4) 0.0425 1.0000 Uani . .
Au3 Au 0.35131(5) 0.83586(4) 0.22113(4) 0.0446 1.0000 Uani . .
Au4 Au 0.40228(4) 0.92926(4) 0.40904(4) 0.0433 1.0000 Uani . .
S1 S 0.1275(3) 0.8286(3) -0.0451(3) 0.0526 1.0000 Uani . .
S2 S 0.4213(3) 0.8287(3) -0.3485(3) 0.0484 1.0000 Uani . .
S3 S 0.2606(5) 0.4770(4) -0.0046(4) 0.0811 1.0000 Uani . .
S4 S 0.7547(4) 0.8576(4) 0.3815(3) 0.0586 1.0000 Uani . .
P1 P 0.3937(3) 0.7248(3) -0.1017(3) 0.0427 1.0000 Uani . .
P2 P 0.7223(3) 0.9860(3) 0.1852(3) 0.0411 1.0000 Uani . .
P3 P 0.2583(3) 0.9804(3) 0.3004(2) 0.0405 1.0000 Uani . .
P4 P 0.3947(3) 0.7367(3) 0.3190(3) 0.0492 1.0000 Uani . U
F1 F -0.0387(10) 0.6970(10) -0.1048(12) 0.1206 1.0000 Uani . .
F2 F -0.0655(10) 0.7902(12) -0.1263(9) 0.1037 1.0000 Uani . .
F3 F 0.0007(11) 0.7142(13) -0.1982(9) 0.1573 1.0000 Uani . .
F4 F 0.2936(13) 0.7178(11) -0.3356(11) 0.1197 1.0000 Uani . .
F5 F 0.2426(11) 0.7053(11) -0.4538(10) 0.1246 1.0000 Uani . .
F6 F 0.3640(19) 0.6657(10) -0.4199(19) 0.1857 1.0000 Uani . .
F7 F 0.2038(9) 0.4602(10) 0.1067(9) 0.0914 1.0000 Uani . .
F8 F 0.1132(13) 0.3573(10) -0.0172(10) 0.1198 1.0000 Uani . .
F9 F 0.0967(11) 0.4785(11) 0.0238(10) 0.1030 1.0000 Uani . .
F10 F 0.6831(12) 0.6963(10) 0.3453(10) 0.1145 1.0000 Uani . .
F11 F 0.7591(9) 0.7954(11) 0.4794(8) 0.0966 1.0000 Uani . .
F12 F 0.8469(10) 0.7611(10) 0.4058(9) 0.0890 1.0000 Uani . .
O1 O 0.1107(11) 0.8673(12) 0.0281(10) 0.1043 1.0000 Uani . .
O2 O 0.1603(15) 0.8805(16) -0.0761(17) 0.1426 1.0000 Uani . .
O3 O 0.1865(9) 0.7798(10) -0.0465(11) 0.0823 1.0000 Uani . .
O4 O 0.3685(14) 0.8798(12) -0.3236(17) 0.1322 1.0000 Uani . .
O5 O 0.4448(14) 0.8205(11) -0.4169(10) 0.1061 1.0000 Uani . .
O6 O 0.5034(13) 0.8397(17) -0.2825(13) 0.1303 1.0000 Uani . .
O7 O 0.3075(13) 0.5653(11) 0.0485(11) 0.1067 1.0000 Uani . .
O8 O 0.2001(10) 0.4459(10) -0.0918(9) 0.0731 1.0000 Uani . .
O9 O 0.3337(17) 0.4365(17) 0.0098(15) 0.1384 1.0000 Uani . .
O10 O 0.6690(17) 0.8654(18) 0.3864(17) 0.1485 1.0000 Uani . .
O11 O 0.7584(12) 0.8272(12) 0.3015(9) 0.0840 1.0000 Uani . .
O12 O 0.8551(14) 0.9275(11) 0.4469(12) 0.1090 1.0000 Uani . .
N1 N 0.6118(10) 0.9324(9) -0.0578(9) 0.0445 1.0000 Uani . .
N2 N 0.5638(12) 0.7315(12) 0.1179(10) 0.0612 1.0000 Uani . .
N3 N 0.2290(10) 0.7368(9) 0.1062(8) 0.0426 1.0000 Uani . U
N4 N 0.3190(12) 0.9236(11) 0.4797(9) 0.0563 1.0000 Uani . .
C1 C 0.3891(12) 0.7198(10) -0.0135(11) 0.0451 1.0000 Uani . .
C2 C 0.3976(10) 0.8244(9) -0.0902(9) 0.0322 1.0000 Uani . .
C3 C 0.2810(13) 0.6355(11) -0.1936(11) 0.0492 1.0000 Uani . .
C4 C 0.276(2) 0.5559(19) -0.225(2) 0.1139 1.0000 Uani . .
C5 C 0.1931(17) 0.4840(15) -0.3006(19) 0.1048 1.0000 Uani . U
C6 C 0.1143(17) 0.4975(15) -0.3345(19) 0.0994 1.0000 Uani . U
C7 C 0.1143(19) 0.5799(19) -0.2981(16) 0.0986 1.0000 Uani . .
C8 C 0.2008(16) 0.6509(15) -0.2316(13) 0.0701 1.0000 Uani . .
C9 C 0.5024(12) 0.7107(10) -0.1230(11) 0.0394 1.0000 Uani . .
C10 C 0.5088(13) 0.7113(12) -0.1916(12) 0.0523 1.0000 Uani . .
C11 C 0.5919(14) 0.7017(12) -0.2131(12) 0.0546 1.0000 Uani . .
C12 C 0.6719(14) 0.6915(13) -0.1633(13) 0.0603 1.0000 Uani . .
C13 C 0.6632(14) 0.6905(14) -0.0950(13) 0.0679 1.0000 Uani . .
C14 C 0.5808(14) 0.6988(11) -0.0738(11) 0.0519 1.0000 Uani . .
C15 C 0.6372(11) 0.9265(11) 0.2117(9) 0.0412 1.0000 Uani . .
C16 C 0.6568(12) 1.0239(11) 0.1265(10) 0.0418 1.0000 Uani . .
C17 C 0.8324(13) 1.0738(11) 0.2750(10) 0.0451 1.0000 Uani . .
C18 C 0.9062(15) 1.0529(15) 0.3176(13) 0.0690 1.0000 Uani . .
C19 C 0.9948(17) 1.1211(17) 0.3872(17) 0.0928 1.0000 Uani . U
C20 C 1.0134(17) 1.2067(17) 0.4080(17) 0.0849 1.0000 Uani . U
C21 C 0.9360(14) 1.2227(14) 0.3650(13) 0.0666 1.0000 Uani . .
C22 C 0.8535(14) 1.1546(14) 0.2973(12) 0.0611 1.0000 Uani . .
C23 C 0.7807(14) 0.9205(16) 0.1282(12) 0.0657 1.0000 Uani . .
C24 C 0.7907(15) 0.8543(14) 0.1412(11) 0.0566 1.0000 Uani . .
C25 C 0.8483(14) 0.8118(15) 0.1069(13) 0.0639 1.0000 Uani . U
C26 C 0.8961(15) 0.8368(15) 0.0648(14) 0.0704 1.0000 Uani . U
C27 C 0.8857(13) 0.9002(15) 0.0500(11) 0.0619 1.0000 Uani . .
C28 C 0.8255(12) 0.9410(13) 0.0814(12) 0.0528 1.0000 Uani . .
C29 C 0.4622(12) 0.9102(12) 0.0876(11) 0.0438 1.0000 Uani . .
C30 C 0.6623(16) 0.9260(13) -0.0923(11) 0.0514 1.0000 Uani . .
C31 C 0.7294(14) 0.9211(13) -0.1370(11) 0.0555 1.0000 Uani . .
C32 C 0.5729(18) 0.6768(16) 0.1282(15) 0.0732 1.0000 Uani . .
C33 C 0.5969(16) 0.6128(15) 0.1450(16) 0.0770 1.0000 Uani . .
C34 C 0.2984(12) 0.9314(11) 0.2168(9) 0.0458 1.0000 Uani . .
C35 C 0.3569(12) 1.0259(11) 0.3992(10) 0.0451 1.0000 Uani . .
C36 C 0.2194(13) 1.0631(12) 0.2943(11) 0.0502 1.0000 Uani . U
C37 C 0.1258(12) 1.0459(11) 0.2432(12) 0.0498 1.0000 Uani . U
C38 C 0.0979(14) 1.1080(15) 0.2367(14) 0.0644 1.0000 Uani . .
C39 C 0.1655(15) 1.1943(13) 0.2886(11) 0.0584 1.0000 Uani . .
C40 C 0.2625(14) 1.2158(13) 0.3447(10) 0.0561 1.0000 Uani . .
C41 C 0.2918(13) 1.1499(14) 0.3477(10) 0.0537 1.0000 Uani . .
C42 C 0.1474(12) 0.9066(10) 0.2913(10) 0.0405 1.0000 Uani . U
C43 C 0.1032(11) 0.8208(11) 0.2310(9) 0.0414 1.0000 Uani . U
C44 C 0.0142(14) 0.7675(16) 0.2315(14) 0.0722 1.0000 Uani . .
C45 C -0.0189(13) 0.8043(15) 0.2932(14) 0.0663 1.0000 Uani . .
C46 C 0.0269(13) 0.8866(13) 0.3527(10) 0.0531 1.0000 Uani . .
C47 C 0.1098(13) 0.9417(13) 0.3541(11) 0.0497 1.0000 Uani . .
C48 C 0.4072(13) 0.7510(12) 0.2356(10) 0.0512 1.0000 Uani . U
C49 C 0.4533(11) 0.8365(11) 0.4164(10) 0.0468 1.0000 Uani . U
C50 C 0.4455(12) 0.6630(13) 0.3308(12) 0.0577 1.0000 Uani . .
C51 C 0.487(2) 0.6726(16) 0.4093(17) 0.0952 1.0000 Uani . .
C52 C 0.520(2) 0.6125(15) 0.4151(15) 0.1060 1.0000 Uani . .
C53 C 0.5144(17) 0.5424(15) 0.3441(15) 0.0778 1.0000 Uani . .
C54 C 0.4768(14) 0.5333(12) 0.2649(13) 0.0646 1.0000 Uani . .
C55 C 0.4389(12) 0.5929(12) 0.2583(12) 0.0577 1.0000 Uani . .
C56 C 0.2575(13) 0.6900(12) 0.2962(12) 0.0539 1.0000 Uani . .
C57 C 0.1850(15) 0.6404(14) 0.2168(12) 0.0684 1.0000 Uani . .
C58 C 0.0858(14) 0.5979(14) 0.1981(13) 0.0738 1.0000 Uani . .
C59 C 0.0521(17) 0.6113(14) 0.2655(15) 0.0804 1.0000 Uani . .
C60 C 0.1255(14) 0.6615(16) 0.3425(14) 0.0858 1.0000 Uani . .
C61 C 0.2283(14) 0.7020(13) 0.3617(13) 0.0615 1.0000 Uani . .
C62 C 0.1862(14) 0.6847(12) 0.0410(13) 0.0555 1.0000 Uani . U
C63 C 0.1159(17) 0.6114(15) -0.0470(15) 0.0949 1.0000 Uani . .
C64 C 0.4718(13) 0.9282(12) 0.3312(10) 0.0535 1.0000 Uani . .
C65 C 0.260(2) 0.9111(16) 0.5015(14) 0.0726 1.0000 Uani . .
C66 C 0.1841(17) 0.8993(16) 0.5433(15) 0.0769 1.0000 Uani . .
C67 C 0.0033(16) 0.7524(14) -0.1265(13) 0.0633 1.0000 Uani . .
C68 C 0.3258(17) 0.7201(17) -0.3957(16) 0.0826 1.0000 Uani . .
C69 C 0.1676(17) 0.4417(13) 0.0268(15) 0.0706 1.0000 Uani . .
C70 C 0.7661(19) 0.7742(19) 0.4046(14) 0.0856 1.0000 Uani . .
H11 H 0.3251 0.7236 -0.0100 0.0540 1.0000 Uiso R .
H12 H 0.3895 0.6654 -0.0212 0.0540 1.0000 Uiso R .
H21 H 0.4002 0.8244 -0.1399 0.0390 1.0000 Uiso R .
H22 H 0.3366 0.8330 -0.0831 0.0391 1.0000 Uiso R .
H41 H 0.3292 0.5457 -0.1967 0.1359 1.0000 Uiso R .
H51 H 0.1956 0.4298 -0.3251 0.1249 1.0000 Uiso R .
H61 H 0.0587 0.4524 -0.3828 0.1190 1.0000 Uiso R .
H71 H 0.0548 0.5877 -0.3188 0.1180 1.0000 Uiso R .
H81 H 0.2040 0.7065 -0.2135 0.0850 1.0000 Uiso R .
H101 H 0.4568 0.7181 -0.2251 0.0629 1.0000 Uiso R .
H111 H 0.5949 0.7024 -0.2603 0.0658 1.0000 Uiso R .
H121 H 0.7276 0.6856 -0.1765 0.0720 1.0000 Uiso R .
H131 H 0.7148 0.6842 -0.0611 0.0810 1.0000 Uiso R .
H141 H 0.5776 0.6974 -0.0267 0.0621 1.0000 Uiso R .
H151 H 0.6745 0.9051 0.2423 0.0500 1.0000 Uiso R .
H152 H 0.6102 0.9638 0.2459 0.0501 1.0000 Uiso R .
H161 H 0.6314 1.0625 0.1606 0.0499 1.0000 Uiso R .
H162 H 0.7049 1.0550 0.1129 0.0498 1.0000 Uiso R .
H181 H 0.8964 0.9958 0.2999 0.0820 1.0000 Uiso R .
H191 H 1.0415 1.1096 0.4199 0.1101 1.0000 Uiso R .
H201 H 1.0754 1.2515 0.4497 0.1009 1.0000 Uiso R .
H211 H 0.9407 1.2788 0.3825 0.0809 1.0000 Uiso R .
H221 H 0.8084 1.1662 0.2639 0.0731 1.0000 Uiso R .
H241 H 0.7600 0.8394 0.1725 0.0680 1.0000 Uiso R .
H251 H 0.8539 0.7660 0.1127 0.0770 1.0000 Uiso R .
H261 H 0.9376 0.8097 0.0449 0.0839 1.0000 Uiso R .
H271 H 0.9177 0.9155 0.0198 0.0739 1.0000 Uiso R .
H281 H 0.8156 0.9832 0.0708 0.0640 1.0000 Uiso R .
H291 H 0.4850 0.9637 0.1402 0.0539 1.0000 Uiso R .
H292 H 0.3875 0.8877 0.0593 0.0539 1.0000 Uiso R .
H311 H 0.7890 0.9741 -0.1068 0.0830 1.0000 Uiso R .
H312 H 0.6918 0.9106 -0.1912 0.0829 1.0000 Uiso R .
H313 H 0.7508 0.8746 -0.1432 0.0831 1.0000 Uiso R .
H331 H 0.5477 0.5561 0.1007 0.1170 1.0000 Uiso R .
H332 H 0.5938 0.6226 0.1972 0.1171 1.0000 Uiso R .
H333 H 0.6657 0.6181 0.1486 0.1170 1.0000 Uiso R .
H341 H 0.2402 0.9043 0.1635 0.0550 1.0000 Uiso R .
H342 H 0.3537 0.9758 0.2211 0.0548 1.0000 Uiso R .
H351 H 0.4161 1.0699 0.4062 0.0539 1.0000 Uiso R .
H352 H 0.3322 1.0517 0.4422 0.0541 1.0000 Uiso R .
H371 H 0.0781 0.9892 0.2101 0.0598 1.0000 Uiso R .
H381 H 0.0336 1.0926 0.1971 0.0760 1.0000 Uiso R .
H391 H 0.1452 1.2368 0.2853 0.0710 1.0000 Uiso R .
H401 H 0.3080 1.2730 0.3802 0.0671 1.0000 Uiso R .
H411 H 0.3575 1.1630 0.3840 0.0650 1.0000 Uiso R .
H431 H 0.1301 0.7977 0.1911 0.0500 1.0000 Uiso R .
H441 H -0.0195 0.7093 0.1907 0.0870 1.0000 Uiso R .
H451 H -0.0766 0.7700 0.2932 0.0799 1.0000 Uiso R .
H461 H 0.0030 0.9080 0.3944 0.0639 1.0000 Uiso R .
H471 H 0.1405 0.9999 0.3950 0.0600 1.0000 Uiso R .
H481 H 0.3696 0.6958 0.1843 0.0620 1.0000 Uiso R .
H482 H 0.4794 0.7705 0.2464 0.0618 1.0000 Uiso R .
H491 H 0.5276 0.8570 0.4339 0.0561 1.0000 Uiso R .
H492 H 0.4355 0.8260 0.4571 0.0559 1.0000 Uiso R .
H511 H 0.4913 0.7196 0.4569 0.1129 1.0000 Uiso R .
H521 H 0.5465 0.6178 0.4670 0.1281 1.0000 Uiso R .
H531 H 0.5361 0.5014 0.3496 0.0941 1.0000 Uiso R .
H541 H 0.4778 0.4890 0.2183 0.0770 1.0000 Uiso R .
H551 H 0.4092 0.5863 0.2061 0.0690 1.0000 Uiso R .
H571 H 0.2041 0.6351 0.1729 0.0820 1.0000 Uiso R .
H581 H 0.0391 0.5600 0.1428 0.0881 1.0000 Uiso R .
H591 H -0.0169 0.5861 0.2552 0.0960 1.0000 Uiso R .
H601 H 0.1059 0.6700 0.3867 0.1010 1.0000 Uiso R .
H611 H 0.2765 0.7362 0.4169 0.0730 1.0000 Uiso R .
H631 H 0.1146 0.6319 -0.0849 0.1420 1.0000 Uiso R .
H632 H 0.1417 0.5663 -0.0613 0.1420 1.0000 Uiso R .
H633 H 0.0474 0.5897 -0.0503 0.1420 1.0000 Uiso R .
H641 H 0.4948 0.9832 0.3347 0.0670 1.0000 Uiso R .
H642 H 0.5299 0.9117 0.3408 0.0670 1.0000 Uiso R .
H661 H 0.2074 0.8768 0.5777 0.1160 1.0000 Uiso R .
H662 H 0.1160 0.8597 0.5010 0.1160 1.0000 Uiso R .
H663 H 0.1819 0.9536 0.5775 0.1160 1.0000 Uiso R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Au -2.0133 8.8022 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956
12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Au1 2_675 Au1 Au2 145.99(3) yes
Au1 2_675 Au1 P2 119.01(9) yes
Au2 . Au1 P2 60.82(8) yes
Au1 2_675 Au1 N1 81.6(4) yes
Au2 . Au1 N1 132.3(4) yes
P2 . Au1 N1 99.4(4) yes
Au1 2_675 Au1 C2 91.9(4) yes
Au2 . Au1 C2 89.4(4) yes
P2 . Au1 C2 148.1(4) yes
N1 . Au1 C2 92.5(6) yes
Au1 2_675 Au1 C16 88.9(4) yes
Au2 . Au1 C16 87.3(4) yes
N1 . Au1 C16 92.4(6) yes
C2 . Au1 C16 175.1(6) yes
Au1 2_675 Au1 C29 104.4(5) yes
P2 . Au1 C29 76.7(5) yes
N1 . Au1 C29 173.8(6) yes
C2 . Au1 C29 88.6(6) yes
C16 . Au1 C29 86.5(7) yes
Au1 . Au2 Au3 121.12(3) yes
Au1 . Au2 P2 62.22(8) yes
Au3 . Au2 P2 116.61(8) yes
Au1 . Au2 N2 140.6(4) yes
Au3 . Au2 N2 98.2(4) yes
P2 . Au2 N2 103.7(5) yes
Au1 . Au2 C1 86.4(5) yes
Au3 . Au2 C1 93.5(4) yes
P2 . Au2 C1 144.3(4) yes
N2 . Au2 C1 89.6(7) yes
Au1 . Au2 C15 89.4(4) yes
Au3 . Au2 C15 89.2(3) yes
N2 . Au2 C15 93.2(7) yes
C1 . Au2 C15 175.8(6) yes
Au3 . Au2 C29 81.3(4) yes
P2 . Au2 C29 76.9(5) yes
N2 . Au2 C29 179.3(6) yes
C1 . Au2 C29 90.0(7) yes
C15 . Au2 C29 87.2(7) yes
Au2 . Au3 P3 131.05(8) yes
Au2 . Au3 P4 108.21(8) yes
P3 . Au3 P4 115.36(11) yes
Au2 . Au3 N3 86.2(3) yes
P3 . Au3 N3 104.7(3) yes
P4 . Au3 N3 102.2(4) yes
Au2 . Au3 C34 103.2(4) yes
P4 . Au3 C34 146.0(4) yes
N3 . Au3 C34 92.4(5) yes
Au2 . Au3 C48 79.2(4) yes
P3 . Au3 C48 145.6(5) yes
N3 . Au3 C48 91.8(6) yes
C34 . Au3 C48 175.3(6) yes
Au2 . Au3 C64 92.7(4) yes
P3 . Au3 C64 77.4(5) yes
P4 . Au3 C64 76.5(6) yes
N3 . Au3 C64 177.9(6) yes
C34 . Au3 C64 89.6(7) yes
C48 . Au3 C64 86.2(8) yes
Au4 2_676 Au4 P3 123.64(9) yes
Au4 2_676 Au4 P4 116.62(9) yes
P3 . Au4 P4 117.95(11) yes
Au4 2_676 Au4 N4 85.0(4) yes
P3 . Au4 N4 96.9(5) yes
P4 . Au4 N4 101.8(5) yes
Au4 2_676 Au4 C35 92.7(4) yes
P3 . Au4 C35 31.3(4) yes
P4 . Au4 C35 148.8(4) yes
N4 . Au4 C35 90.6(7) yes
Au4 2_676 Au4 C49 86.7(4) yes
P3 . Au4 C49 148.8(4) yes
N4 . Au4 C49 92.5(7) yes
C35 . Au4 C49 176.7(6) yes
Au4 2_676 Au4 C64 100.0(5) yes
P3 . Au4 C64 79.9(6) yes
P4 . Au4 C64 76.6(6) yes
N4 . Au4 C64 175.0(6) yes
C35 . Au4 C64 88.5(7) yes
C49 . Au4 C64 88.4(7) yes
O1 . S1 O2 117.3(14) yes
O1 . S1 O3 116.2(11) yes
O2 . S1 O3 109.2(12) yes
O1 . S1 C67 105.8(9) yes
O2 . S1 C67 102.3(13) yes
O3 . S1 C67 104.1(10) yes
O4 . S2 O5 117.3(15) yes
O4 . S2 O6 114.5(17) yes
O5 . S2 O6 113.6(12) yes
O4 . S2 C68 103.4(12) yes
O5 . S2 C68 100.1(11) yes
O6 . S2 C68 105.5(13) yes
O7 . S3 O8 116.2(11) yes
O7 . S3 O9 110.5(14) yes
O8 . S3 O9 115.6(11) yes
O7 . S3 C69 105.9(11) yes
O8 . S3 C69 102.4(10) yes
O9 . S3 C69 104.6(13) yes
O10 . S4 O11 116.7(12) yes
O10 . S4 O12 119.2(14) yes
O11 . S4 O12 109.6(9) yes
O10 . S4 C70 106.3(12) yes
O11 . S4 C70 103.8(10) yes
O12 . S4 C70 98.0(12) yes
C1 . P1 C2 111.5(7) yes
C1 . P1 C3 108.0(8) yes
C2 . P1 C3 111.4(8) yes
C1 . P1 C9 113.9(8) yes
C2 . P1 C9 106.7(7) yes
C3 . P1 C9 105.3(8) yes
Au2 . P2 Au1 56.96(8) yes
Au1 . P2 C15 90.0(5) yes
Au2 . P2 C16 89.2(5) yes
C15 . P2 C16 111.4(8) yes
Au2 . P2 C17 150.6(5) yes
Au1 . P2 C17 146.3(6) yes
C15 . P2 C17 112.6(7) yes
C16 . P2 C17 109.8(8) yes
Au2 . P2 C23 91.3(7) yes
Au1 . P2 C23 92.4(6) yes
C15 . P2 C23 110.1(10) yes
C16 . P2 C23 110.6(8) yes
C17 . P2 C23 102.1(9) yes
Au4 . P3 Au3 56.69(8) yes
Au4 . P3 C34 90.1(6) yes
Au3 . P3 C35 89.8(5) yes
C34 . P3 C35 112.2(7) yes
Au4 . P3 C36 147.9(6) yes
Au3 . P3 C36 146.3(5) yes
C34 . P3 C36 109.4(8) yes
C35 . P3 C36 108.9(8) yes
Au4 . P3 C42 89.9(5) yes
Au3 . P3 C42 94.4(5) yes
C34 . P3 C42 112.3(8) yes
C35 . P3 C42 108.8(8) yes
C36 . P3 C42 105.0(7) yes
Au3 . P4 Au4 56.87(9) yes
Au4 . P4 C48 87.3(6) yes
Au3 . P4 C49 90.0(6) yes
C48 . P4 C49 111.6(8) yes
Au3 . P4 C50 148.6(6) yes
Au4 . P4 C50 145.8(6) yes
C48 . P4 C50 113.6(9) yes
C49 . P4 C50 109.1(8) yes
Au3 . P4 C56 91.9(6) yes
Au4 . P4 C56 92.0(6) yes
C48 . P4 C56 109.3(8) yes
C49 . P4 C56 108.0(8) yes
C50 . P4 C56 104.8(8) yes
Au1 . N1 C30 165.7(14) yes
Au2 . N2 C32 165.9(16) yes
Au3 . N3 C62 161.9(14) yes
Au4 . N4 C65 165.7(17) yes
P1 . C1 Au2 114.1(8) yes
P1 . C1 H11 107.3 no
Au2 . C1 H11 107.8 no
P1 . C1 H12 109.0 no
Au2 . C1 H12 109.1 no
H11 . C1 H12 109.4 no
P1 . C2 Au1 109.6(7) yes
P1 . C2 H21 108.8 no
Au1 . C2 H21 109.1 no
P1 . C2 H22 110.0 no
Au1 . C2 H22 109.5 no
H21 . C2 H22 109.9 no
P1 . C3 C4 120.5(18) yes
P1 . C3 C8 120.0(15) yes
C4 . C3 C8 119.5(20) yes
C3 . C4 C5 123(2) yes
C3 . C4 H41 118.8 no
C5 . C4 H41 118.4 no
C4 . C5 C6 118(2) yes
C4 . C5 H51 121.3 no
C6 . C5 H51 121.0 no
C5 . C6 C7 120(2) yes
C5 . C6 H61 120.0 no
C7 . C6 H61 120.3 no
C6 . C7 C8 122(3) yes
C6 . C7 H71 119.1 no
C8 . C7 H71 119.0 no
C7 . C8 C3 117(2) yes
C7 . C8 H81 121.3 no
C3 . C8 H81 121.3 no
P1 . C9 C10 116.8(13) yes
P1 . C9 C14 124.5(13) yes
C10 . C9 C14 118.7(15) yes
C9 . C10 C11 121.2(17) yes
C9 . C10 H101 119.4 no
C11 . C10 H101 119.4 no
C10 . C11 C12 120.6(17) yes
C10 . C11 H111 119.8 no
C12 . C11 H111 119.6 no
C11 . C12 C13 117.0(16) yes
C11 . C12 H121 121.5 no
C13 . C12 H121 121.5 no
C12 . C13 C14 122.9(18) yes
C12 . C13 H131 118.7 no
C14 . C13 H131 118.4 no
C9 . C14 C13 119.7(17) yes
C9 . C14 H141 120.2 no
C13 . C14 H141 120.1 no
P2 . C15 Au2 110.1(7) yes
P2 . C15 H151 109.8 no
Au2 . C15 H151 108.9 no
P2 . C15 H152 109.3 no
Au2 . C15 H152 108.8 no
H151 . C15 H152 109.8 no
P2 . C16 Au1 113.1(8) yes
P2 . C16 H161 108.3 no
Au1 . C16 H161 108.3 no
P2 . C16 H162 109.0 no
Au1 . C16 H162 108.9 no
H161 . C16 H162 109.2 no
P2 . C17 C18 116.8(14) yes
P2 . C17 C22 123.9(15) yes
C18 . C17 C22 118.9(18) yes
C17 . C18 C19 118(2) yes
C17 . C18 H181 120.9 no
C19 . C18 H181 121.4 no
C18 . C19 C20 120(3) yes
C18 . C19 H191 119.7 no
C20 . C19 H191 119.8 no
C19 . C20 C21 118(2) yes
C19 . C20 H201 121.0 no
C21 . C20 H201 120.7 no
C20 . C21 C22 118(2) yes
C20 . C21 H211 120.9 no
C22 . C21 H211 120.9 no
C21 . C22 C17 125.5(20) yes
C21 . C22 H221 117.1 no
C17 . C22 H221 117.5 no
P2 . C23 C24 118.1(13) yes
P2 . C23 C28 121.3(18) yes
C24 . C23 C28 120.2(16) yes
C23 . C24 C25 118.1(15) yes
C23 . C24 H241 121.0 no
C25 . C24 H241 120.9 no
C24 . C25 C26 120(2) yes
C24 . C25 H251 119.8 no
C26 . C25 H251 120.1 no
C25 . C26 C27 122.7(17) yes
C25 . C26 H261 118.9 no
C27 . C26 H261 118.4 no
C26 . C27 C28 117.7(17) yes
C26 . C27 H271 121.6 no
C28 . C27 H271 120.7 no
C27 . C28 C23 121.1(19) yes
C27 . C28 H281 119.3 no
C23 . C28 H281 119.6 no
Au2 . C29 Au1 98.5(6) yes
Au2 . C29 H291 112.8 no
Au1 . C29 H291 112.3 no
Au2 . C29 H292 112.5 no
Au1 . C29 H292 111.5 no
H291 . C29 H292 108.9 no
N1 . C30 C31 177.7(19) yes
C30 . C31 H311 110.1 no
C30 . C31 H312 108.8 no
H311 . C31 H312 109.6 no
C30 . C31 H313 109.4 no
H311 . C31 H313 109.7 no
H312 . C31 H313 109.3 no
N2 . C32 C33 174(2) yes
C32 . C33 H331 109.7 no
C32 . C33 H332 109.6 no
H331 . C33 H332 109.2 no
C32 . C33 H333 108.9 no
H331 . C33 H333 110.1 no
H332 . C33 H333 109.2 no
P3 . C34 Au3 112.3(9) yes
P3 . C34 H341 109.1 no
Au3 . C34 H341 108.0 no
P3 . C34 H342 108.7 no
Au3 . C34 H342 108.9 no
H341 . C34 H342 109.7 no
P3 . C35 Au4 109.7(8) yes
P3 . C35 H351 109.0 no
Au4 . C35 H351 109.2 no
P3 . C35 H352 109.4 no
Au4 . C35 H352 109.7 no
H351 . C35 H352 109.7 no
P3 . C36 C37 122.6(14) yes
P3 . C36 C41 118.0(14) yes
C37 . C36 C41 119.4(17) yes
C36 . C37 C38 122.4(18) yes
C36 . C37 H371 118.7 no
C38 . C37 H371 118.9 no
C37 . C38 C39 120.4(18) yes
C37 . C38 H381 119.5 no
C39 . C38 H381 120.2 no
C38 . C39 C40 119.5(19) yes
C38 . C39 H391 120.1 no
C40 . C39 H391 120.4 no
C39 . C40 C41 119.3(18) yes
C39 . C40 H401 120.5 no
C41 . C40 H401 120.2 no
C36 . C41 C40 119.0(16) yes
C36 . C41 H411 120.5 no
C40 . C41 H411 120.5 no
P3 . C42 C43 123.1(11) yes
P3 . C42 C47 115.3(13) yes
C43 . C42 C47 121.6(15) yes
C42 . C43 C44 117.4(14) yes
C42 . C43 H431 121.1 no
C44 . C43 H431 121.5 no
C43 . C44 C45 119(2) yes
C43 . C44 H441 120.3 no
C45 . C44 H441 121.0 no
C44 . C45 C46 123.0(18) yes
C44 . C45 H451 118.7 no
C46 . C45 H451 118.3 no
C45 . C46 C47 121.2(16) yes
C45 . C46 H461 119.7 no
C47 . C46 H461 119.1 no
C42 . C47 C46 117.9(18) yes
C42 . C47 H471 121.1 no
C46 . C47 H471 121.0 no
P4 . C48 Au3 114.6(9) yes
P4 . C48 H481 107.6 no
Au3 . C48 H481 107.9 no
P4 . C48 H482 107.7 no
Au3 . C48 H482 109.0 no
H481 . C48 H482 110.0 no
P4 . C49 Au4 112.4(8) yes
P4 . C49 H491 108.7 no
Au4 . C49 H491 109.7 no
P4 . C49 H492 107.8 no
Au4 . C49 H492 108.6 no
H491 . C49 H492 109.5 no
P4 . C50 C51 120.5(17) yes
P4 . C50 C55 118.1(15) yes
C51 . C50 C55 121(2) yes
C50 . C51 C52 119(2) yes
C50 . C51 H511 120.6 no
C52 . C51 H511 120.7 no
C51 . C52 C53 121(2) yes
C51 . C52 H521 119.5 no
C53 . C52 H521 119.3 no
C52 . C53 C54 121(2) yes
C52 . C53 H531 119.4 no
C54 . C53 H531 119.6 no
C53 . C54 C55 117.8(19) yes
C53 . C54 H541 121.2 no
C55 . C54 H541 121.0 no
C50 . C55 C54 119.9(19) yes
C50 . C55 H551 120.2 no
C54 . C55 H551 119.9 no
P4 . C56 C57 121.6(15) yes
P4 . C56 C61 119.1(14) yes
C57 . C56 C61 119.3(17) yes
C56 . C57 C58 122.6(19) yes
C56 . C57 H571 119.2 no
C58 . C57 H571 118.2 no
C57 . C58 C59 119.2(19) yes
C57 . C58 H581 120.6 no
C59 . C58 H581 120.1 no
C58 . C59 C60 115.9(18) yes
C58 . C59 H591 121.9 no
C60 . C59 H591 122.1 no
C59 . C60 C61 124.8(20) yes
C59 . C60 H601 117.4 no
C61 . C60 H601 117.8 no
C56 . C61 C60 117.9(19) yes
C56 . C61 H611 121.1 no
C60 . C61 H611 121.0 no
N3 . C62 C63 173(2) yes
C62 . C63 H631 109.1 no
C62 . C63 H632 109.1 no
H631 . C63 H632 109.9 no
C62 . C63 H633 109.7 no
H631 . C63 H633 109.5 no
H632 . C63 H633 109.5 no
Au3 . C64 Au4 98.5(7) yes
Au3 . C64 H641 112.5 no
Au4 . C64 H641 112.6 no
Au3 . C64 H642 111.9 no
Au4 . C64 H642 112.3 no
H641 . C64 H642 108.8 no
N4 . C65 C66 173(2) yes
C65 . C66 H661 109.3 no
C65 . C66 H662 109.8 no
H661 . C66 H662 109.3 no
C65 . C66 H663 109.9 no
H661 . C66 H663 109.2 no
H662 . C66 H663 109.4 no
S1 . C67 F2 110.3(15) yes
S1 . C67 F1 109.1(15) yes
F2 . C67 F1 98.7(17) yes
S1 . C67 F3 115.8(16) yes
F2 . C67 F3 109.6(19) yes
F1 . C67 F3 112(2) yes
S2 . C68 F4 107.2(18) yes
S2 . C68 F5 110.8(19) yes
F4 . C68 F5 103.8(20) yes
S2 . C68 F6 110.8(17) yes
F4 . C68 F6 110(3) yes
F5 . C68 F6 114(3) yes
F9 . C69 F7 103.4(16) yes
F9 . C69 S3 112.8(18) yes
F7 . C69 S3 115.0(15) yes
F9 . C69 F8 105.8(18) yes
F7 . C69 F8 104(2) yes
S3 . C69 F8 115.1(16) yes
S4 . C70 F10 110.1(16) yes
S4 . C70 F11 108.7(19) yes
F10 . C70 F11 106(2) yes
S4 . C70 F12 114.4(18) yes
F10 . C70 F12 107(2) yes
F11 . C70 F12 110.1(18) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 Au1 2_675 3.3774(13) yes
Au1 Au2 . 3.0673(10) yes
Au1 P2 . 3.237(4) yes
Au1 N1 . 2.086(13) yes
Au1 C2 . 2.112(14) yes
Au1 C16 . 2.100(16) yes
Au1 C29 . 1.988(14) yes
Au2 Au3 . 3.6657(9) yes
Au2 P2 . 3.195(4) yes
Au2 N2 . 2.089(18) yes
Au2 C1 . 2.148(16) yes
Au2 C15 . 2.099(15) yes
Au2 C29 . 2.060(16) yes
Au3 P3 . 3.272(4) yes
Au3 P4 . 3.218(5) yes
Au3 N3 . 2.112(14) yes
Au3 C34 . 2.128(18) yes
Au3 C48 . 2.029(19) yes
Au3 C64 . 2.031(17) yes
Au4 Au4 2_676 3.2994(14) yes
Au4 P3 . 3.181(5) yes
Au4 P4 . 3.219(5) yes
Au4 N4 . 2.064(15) yes
Au4 C35 . 2.127(17) yes
Au4 C49 . 2.082(18) yes
Au4 C64 . 2.015(15) yes
S1 O1 . 1.405(16) yes
S1 O2 . 1.401(19) yes
S1 O3 . 1.386(14) yes
S1 C67 . 1.79(2) yes
S2 O4 . 1.368(18) yes
S2 O5 . 1.405(14) yes
S2 O6 . 1.408(18) yes
S2 C68 . 1.83(2) yes
S3 O7 . 1.384(17) yes
S3 O8 . 1.457(16) yes
S3 O9 . 1.478(18) yes
S3 C69 . 1.73(2) yes
S4 O10 . 1.312(15) yes
S4 O11 . 1.423(14) yes
S4 O12 . 1.482(19) yes
S4 C70 . 1.83(3) yes
P1 C1 . 1.766(18) yes
P1 C2 . 1.763(15) yes
P1 C3 . 1.825(17) yes
P1 C9 . 1.783(16) yes
P2 C15 . 1.792(14) yes
P2 C16 . 1.774(16) yes
P2 C17 . 1.787(18) yes
P2 C23 . 1.800(18) yes
P3 C34 . 1.805(15) yes
P3 C35 . 1.753(16) yes
P3 C36 . 1.80(2) yes
P3 C42 . 1.777(16) yes
P4 C48 . 1.790(16) yes
P4 C49 . 1.785(18) yes
P4 C50 . 1.77(2) yes
P4 C56 . 1.834(17) yes
F1 C67 . 1.35(3) yes
F2 C67 . 1.35(2) yes
F3 C67 . 1.25(2) yes
F4 C68 . 1.37(3) yes
F5 C68 . 1.30(3) yes
F6 C68 . 1.25(3) yes
F7 C69 . 1.35(3) yes
F8 C69 . 1.33(2) yes
F9 C69 . 1.37(2) yes
F10 C70 . 1.39(3) yes
F11 C70 . 1.37(2) yes
F12 C70 . 1.25(2) yes
N1 C30 . 1.106(18) yes
N2 C32 . 1.15(3) yes
N3 C62 . 1.09(2) yes
N4 C65 . 1.07(2) yes
C1 H11 . 0.968 no
C1 H12 . 0.964 no
C2 H21 . 0.972 no
C2 H22 . 0.972 no
C3 C4 . 1.32(3) yes
C3 C8 . 1.37(3) yes
C4 C5 . 1.44(4) yes
C4 H41 . 0.929 no
C5 C6 . 1.30(3) yes
C5 H51 . 0.930 no
C6 C7 . 1.39(4) yes
C6 H61 . 0.928 no
C7 C8 . 1.39(3) yes
C7 H71 . 0.929 no
C8 H81 . 0.930 no
C9 C10 . 1.36(2) yes
C9 C14 . 1.41(2) yes
C10 C11 . 1.40(2) yes
C10 H101 . 0.934 no
C11 C12 . 1.42(3) yes
C11 H111 . 0.930 no
C12 C13 . 1.37(3) yes
C12 H121 . 0.926 no
C13 C14 . 1.38(2) yes
C13 H131 . 0.930 no
C14 H141 . 0.937 no
C15 H151 . 0.972 no
C15 H152 . 0.972 no
C16 H161 . 0.967 no
C16 H162 . 0.967 no
C17 C18 . 1.42(3) yes
C17 C22 . 1.31(3) yes
C18 C19 . 1.41(3) yes
C18 H181 . 0.930 no
C19 C20 . 1.41(3) yes
C19 H191 . 0.934 no
C20 C21 . 1.39(3) yes
C20 H201 . 0.930 no
C21 C22 . 1.36(3) yes
C21 H211 . 0.933 no
C22 H221 . 0.931 no
C23 C24 . 1.40(3) yes
C23 C28 . 1.37(3) yes
C24 C25 . 1.39(2) yes
C24 H241 . 0.933 no
C25 C26 . 1.35(3) yes
C25 H251 . 0.929 no
C26 C27 . 1.36(3) yes
C26 H261 . 0.929 no
C27 C28 . 1.38(2) yes
C27 H271 . 0.928 no
C28 H281 . 0.929 no
C29 H291 . 0.973 no
C29 H292 . 0.972 no
C30 C31 . 1.46(2) yes
C31 H311 . 0.960 no
C31 H312 . 0.957 no
C31 H313 . 0.961 no
C32 C33 . 1.46(3) yes
C33 H331 . 0.964 no
C33 H332 . 0.962 no
C33 H333 . 0.964 no
C34 H341 . 0.971 no
C34 H342 . 0.970 no
C35 H351 . 0.977 no
C35 H352 . 0.970 no
C36 C37 . 1.33(2) yes
C36 C41 . 1.42(3) yes
C37 C38 . 1.36(3) yes
C37 H371 . 0.931 no
C38 C39 . 1.40(3) yes
C38 H381 . 0.930 no
C39 C40 . 1.38(3) yes
C39 H391 . 0.930 no
C40 C41 . 1.41(3) yes
C40 H401 . 0.929 no
C41 H411 . 0.931 no
C42 C43 . 1.37(2) yes
C42 C47 . 1.42(2) yes
C43 C44 . 1.45(2) yes
C43 H431 . 0.940 no
C44 C45 . 1.37(3) yes
C44 H441 . 0.931 no
C45 C46 . 1.32(3) yes
C45 H451 . 0.932 no
C46 C47 . 1.38(3) yes
C46 H461 . 0.931 no
C47 H471 . 0.931 no
C48 H481 . 0.966 no
C48 H482 . 0.962 no
C49 H491 . 0.970 no
C49 H492 . 0.969 no
C50 C51 . 1.40(3) yes
C50 C55 . 1.41(3) yes
C51 C52 . 1.36(3) yes
C51 H511 . 0.933 no
C52 C53 . 1.40(3) yes
C52 H521 . 0.931 no
C53 C54 . 1.41(3) yes
C53 H531 . 0.930 no
C54 C55 . 1.39(3) yes
C54 H541 . 0.933 no
C55 H551 . 0.931 no
C56 C57 . 1.35(2) yes
C56 C61 . 1.38(3) yes
C57 C58 . 1.34(3) yes
C57 H571 . 0.932 no
C58 C59 . 1.45(3) yes
C58 H581 . 0.930 no
C59 C60 . 1.33(3) yes
C59 H591 . 0.932 no
C60 C61 . 1.38(2) yes
C60 H601 . 0.932 no
C61 H611 . 0.930 no
C62 C63 . 1.51(3) yes
C63 H631 . 0.959 no
C63 H632 . 0.964 no
C63 H633 . 0.961 no
C64 H641 . 0.971 no
C64 H642 . 0.967 no
C65 C66 . 1.55(3) yes
C66 H661 . 0.960 no
C66 H662 . 0.962 no
C66 H663 . 0.960 no
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 0.009 0.500 0.500 385 105 ' '
loop_
_oxford_twin_element_scale_factors
0.6236(9)
0.3764(9)
