#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:07:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179277 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/97/4319728.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_4319728
loop_
_publ_author_name
'Manuel Bardají'
'Antonio Laguna'
'Javier Vicente'
'Peter G. Jones'
_publ_section_title
;
 Synthesis of Luminescent Gold(I) and Gold(III) Complexes with a
 Triphosphine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2675
_journal_page_last               2681
_journal_paper_doi               10.1021/ic000802v
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C88 H41 Au3 Cl3 F45 P3'
_chemical_formula_weight         2743.37
_chemical_name_systematic
;
 ?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.215(3)
_cell_angle_beta                 101.666(3)
_cell_angle_gamma                96.640(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7746(16)
_cell_length_b                   18.560(2)
_cell_length_c                   21.750(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     4942.6(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58818
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    4.699
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular tablet'
_exptl_crystal_F_000             2614
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.202
_refine_diff_density_min         -3.080
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         28562
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0820P)²+13.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                19885
_reflns_number_total             28562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000802v.cif
_cod_data_source_block           senshun
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (40 times).

'_geom_bond_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (23
times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4942.5(10)
_cod_database_code               4319728
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.216170(19) 0.802012(13) 0.519027(12) 0.01952(6) Uani 1 1 d . . .
Au2 Au 0.752770(19) 0.846810(13) 0.820772(12) 0.02033(6) Uani 1 1 d . . .
Au3 Au 0.43876(2) 0.496127(13) 0.785820(12) 0.02015(6) Uani 1 1 d . . .
P1 P 0.39393(13) 0.79620(9) 0.57273(8) 0.0188(3) Uani 1 1 d . . .
P2 P 0.56605(13) 0.83014(8) 0.77795(8) 0.0176(3) Uani 1 1 d . . .
P3 P 0.41462(13) 0.61779(9) 0.81857(8) 0.0206(3) Uani 1 1 d . . .
C1 C 0.4140(5) 0.8106(3) 0.6595(3) 0.0201(12) Uiso 1 1 d . . .
H1A H 0.3979 0.8601 0.6746 0.024 Uiso 1 1 calc R . .
H1B H 0.3629 0.7738 0.6715 0.024 Uiso 1 1 calc R . .
C2 C 0.5295(5) 0.8040(3) 0.6921(3) 0.0187(11) Uiso 1 1 d . . .
H2A H 0.5799 0.8349 0.6739 0.022 Uiso 1 1 calc R . .
H2B H 0.5409 0.7523 0.6811 0.022 Uiso 1 1 calc R . .
C3 C 0.4850(5) 0.7628(3) 0.8089(3) 0.0199(12) Uiso 1 1 d . . .
H3A H 0.4966 0.7781 0.8556 0.024 Uiso 1 1 calc R . .
H3B H 0.4076 0.7630 0.7902 0.024 Uiso 1 1 calc R . .
C4 C 0.5100(5) 0.6847(3) 0.7954(3) 0.0198(12) Uiso 1 1 d . . .
H4A H 0.5842 0.6826 0.8190 0.024 Uiso 1 1 calc R . .
H4B H 0.5074 0.6712 0.7493 0.024 Uiso 1 1 calc R . .
C11 C 0.2372(5) 0.7467(3) 0.4333(3) 0.0237(13) Uiso 1 1 d D . .
C12 C 0.2270(5) 0.6710(4) 0.4173(3) 0.0274(14) Uiso 1 1 d D . .
C13 C 0.2405(6) 0.6355(4) 0.3602(4) 0.0361(17) Uiso 1 1 d D . .
C14 C 0.2647(7) 0.6762(4) 0.3156(4) 0.0397(18) Uiso 1 1 d D . .
C15 C 0.2747(6) 0.7517(4) 0.3291(3) 0.0333(16) Uiso 1 1 d D . .
C16 C 0.2610(6) 0.7854(4) 0.3867(3) 0.0272(14) Uiso 1 1 d D . .
F12 F 0.1977(4) 0.6284(2) 0.4589(2) 0.0435(12) Uani 1 1 d D . .
F13 F 0.2294(5) 0.5623(3) 0.3473(3) 0.0576(15) Uani 1 1 d D . .
F14 F 0.2788(4) 0.6426(3) 0.2600(3) 0.0572(16) Uani 1 1 d D . .
F15 F 0.2963(4) 0.7919(3) 0.2849(2) 0.0518(14) Uani 1 1 d D . .
F16 F 0.2704(4) 0.8599(2) 0.3980(2) 0.0371(10) Uani 1 1 d D . .
C21 C 0.1866(5) 0.8586(3) 0.6010(3) 0.0242(13) Uiso 1 1 d D . .
C22 C 0.1220(5) 0.8243(4) 0.6354(3) 0.0322(16) Uiso 1 1 d D . .
C23 C 0.1010(6) 0.8580(4) 0.6906(4) 0.0412(19) Uiso 1 1 d D . .
C24 C 0.1444(7) 0.9303(4) 0.7140(4) 0.0403(19) Uiso 1 1 d D . .
C25 C 0.2079(7) 0.9675(4) 0.6812(4) 0.0368(17) Uiso 1 1 d D . .
C26 C 0.2279(6) 0.9312(4) 0.6262(3) 0.0282(14) Uiso 1 1 d D . .
F22 F 0.0736(4) 0.7540(3) 0.6125(3) 0.0466(13) Uani 1 1 d D . .
F23 F 0.0397(4) 0.8215(4) 0.7234(3) 0.0607(17) Uani 1 1 d D . .
F24 F 0.1248(5) 0.9639(4) 0.7681(3) 0.0685(19) Uani 1 1 d D . .
F25 F 0.2494(5) 1.0387(3) 0.7025(3) 0.0552(14) Uani 1 1 d D . .
F26 F 0.2934(4) 0.9693(2) 0.5957(2) 0.0346(10) Uani 1 1 d D . .
C31 C 0.0631(6) 0.8133(3) 0.4736(3) 0.0256(13) Uiso 1 1 d D . .
C32 C -0.0217(6) 0.7556(4) 0.4584(3) 0.0348(17) Uiso 1 1 d D . .
C33 C -0.1266(7) 0.7644(5) 0.4301(4) 0.043(2) Uiso 1 1 d D . .
C34 C -0.1469(7) 0.8320(4) 0.4161(4) 0.0409(19) Uiso 1 1 d D . .
C35 C -0.0640(6) 0.8902(4) 0.4307(4) 0.0317(15) Uiso 1 1 d D . .
C36 C 0.0392(5) 0.8805(4) 0.4592(3) 0.0259(14) Uiso 1 1 d D . .
F32 F -0.0042(4) 0.6886(3) 0.4710(3) 0.0526(14) Uani 1 1 d D . .
F33 F -0.2075(4) 0.7070(4) 0.4167(4) 0.076(2) Uani 1 1 d D . .
F34 F -0.2472(4) 0.8409(3) 0.3892(3) 0.0611(16) Uani 1 1 d D . .
F35 F -0.0833(4) 0.9562(3) 0.4172(3) 0.0497(13) Uani 1 1 d D . .
F36 F 0.1178(3) 0.9388(2) 0.4733(2) 0.0345(10) Uani 1 1 d D . .
C41 C 0.4865(5) 0.8679(3) 0.5564(3) 0.0203(12) Uiso 1 1 d D . .
C42 C 0.5183(5) 0.8608(4) 0.4981(3) 0.0257(14) Uiso 1 1 d D . .
H42 H 0.4892 0.8182 0.4668 0.031 Uiso 1 1 calc R . .
C43 C 0.5914(6) 0.9146(4) 0.4855(4) 0.0314(15) Uiso 1 1 d D . .
H43 H 0.6119 0.9093 0.4457 0.038 Uiso 1 1 calc R . .
C44 C 0.6348(6) 0.9767(4) 0.5316(3) 0.0306(15) Uiso 1 1 d D . .
H44 H 0.6869 1.0130 0.5238 0.037 Uiso 1 1 calc R . .
C45 C 0.6018(6) 0.9856(4) 0.5892(3) 0.0266(14) Uiso 1 1 d D . .
H45 H 0.6299 1.0287 0.6200 0.032 Uiso 1 1 calc R . .
C46 C 0.5287(5) 0.9321(4) 0.6014(3) 0.0249(13) Uiso 1 1 d D . .
H46 H 0.5064 0.9387 0.6407 0.030 Uiso 1 1 calc R . .
C51 C 0.4441(5) 0.7097(4) 0.5582(3) 0.0261(14) Uiso 1 1 d D . .
C52 C 0.5478(6) 0.7051(4) 0.5487(3) 0.0355(17) Uiso 1 1 d D . .
H52 H 0.5914 0.7470 0.5421 0.043 Uiso 1 1 calc R . .
C53 C 0.5868(8) 0.6377(5) 0.5490(4) 0.049(2) Uiso 1 1 d D . .
H53 H 0.6566 0.6338 0.5411 0.059 Uiso 1 1 calc R . .
C54 C 0.5254(7) 0.5768(5) 0.5605(5) 0.049(2) Uiso 1 1 d D . .
H54 H 0.5543 0.5321 0.5624 0.059 Uiso 1 1 calc R . .
C55 C 0.4228(7) 0.5808(5) 0.5693(4) 0.045(2) Uiso 1 1 d D . .
H55 H 0.3807 0.5386 0.5766 0.054 Uiso 1 1 calc R . .
C56 C 0.3794(7) 0.6471(4) 0.5674(4) 0.0346(16) Uiso 1 1 d D . .
H56 H 0.3076 0.6496 0.5723 0.042 Uiso 1 1 calc R . .
C61 C 0.5169(5) 0.9156(4) 0.7961(3) 0.0224(13) Uiso 1 1 d D . .
C62 C 0.4287(6) 0.9210(4) 0.8248(3) 0.0340(16) Uiso 1 1 d D . .
H62 H 0.3932 0.8784 0.8358 0.041 Uiso 1 1 calc R . .
C63 C 0.3925(7) 0.9885(5) 0.8373(4) 0.044(2) Uiso 1 1 d D . .
H63 H 0.3327 0.9920 0.8568 0.053 Uiso 1 1 calc R . .
C64 C 0.4448(7) 1.0508(5) 0.8210(4) 0.0423(19) Uiso 1 1 d D . .
H64 H 0.4203 1.0969 0.8293 0.051 Uiso 1 1 calc R . .
C65 C 0.5325(7) 1.0458(5) 0.7926(4) 0.044(2) Uiso 1 1 d D . .
H65 H 0.5679 1.0886 0.7818 0.052 Uiso 1 1 calc R . .
C66 C 0.5685(6) 0.9789(4) 0.7800(4) 0.0317(16) Uiso 1 1 d D . .
H66 H 0.6283 0.9758 0.7604 0.038 Uiso 1 1 calc R . .
C71 C 0.7925(5) 0.8669(3) 0.7360(3) 0.0243(13) Uiso 1 1 d D . .
C72 C 0.8274(5) 0.9362(4) 0.7256(3) 0.0319(16) Uiso 1 1 d D . .
C73 C 0.8579(6) 0.9487(4) 0.6703(4) 0.0370(17) Uiso 1 1 d D . .
C74 C 0.8523(7) 0.8901(4) 0.6231(4) 0.0405(19) Uiso 1 1 d D . .
C75 C 0.8179(7) 0.8193(4) 0.6312(4) 0.0362(17) Uiso 1 1 d D . .
C76 C 0.7881(6) 0.8099(4) 0.6875(3) 0.0281(14) Uiso 1 1 d D . .
F72 F 0.8347(4) 0.9954(2) 0.7703(2) 0.0423(12) Uani 1 1 d D . .
F73 F 0.8911(5) 1.0166(3) 0.6610(3) 0.0641(17) Uani 1 1 d D . .
F74 F 0.8821(5) 0.8998(4) 0.5684(3) 0.0648(17) Uani 1 1 d D . .
F75 F 0.8143(4) 0.7617(3) 0.5853(2) 0.0513(14) Uani 1 1 d D . .
F76 F 0.7551(4) 0.7399(2) 0.6942(2) 0.0359(10) Uani 1 1 d D . .
C81 C 0.9152(6) 0.8720(3) 0.8619(3) 0.0268(14) Uiso 1 1 d D . .
C82 C 0.9561(6) 0.9397(4) 0.8986(3) 0.0374(18) Uiso 1 1 d D . .
C83 C 1.0655(7) 0.9599(5) 0.9255(4) 0.049(2) Uiso 1 1 d D . .
C84 C 1.1349(8) 0.9108(4) 0.9156(4) 0.046(2) Uiso 1 1 d D . .
C85 C 1.0960(7) 0.8423(5) 0.8793(4) 0.045(2) Uiso 1 1 d D . .
C86 C 0.9867(6) 0.8238(4) 0.8533(4) 0.0353(17) Uiso 1 1 d D . .
F82 F 0.8914(4) 0.9890(3) 0.9095(3) 0.0558(15) Uani 1 1 d D . .
F83 F 1.1040(5) 1.0280(4) 0.9596(3) 0.078(2) Uani 1 1 d D . .
F84 F 1.2425(4) 0.9299(4) 0.9409(3) 0.075(2) Uani 1 1 d D . .
F85 F 1.1665(4) 0.7950(4) 0.8687(3) 0.0641(17) Uani 1 1 d D . .
F86 F 0.9520(4) 0.7572(3) 0.8176(3) 0.0430(11) Uani 1 1 d D . .
C91 C 0.7267(6) 0.8218(3) 0.9068(3) 0.0290(15) Uiso 1 1 d D . .
C92 C 0.7469(6) 0.7549(4) 0.9235(4) 0.0404(19) Uiso 1 1 d D . .
C93 C 0.7352(8) 0.7338(6) 0.9818(5) 0.060(3) Uiso 1 1 d D . .
C94 C 0.7025(10) 0.7841(5) 1.0229(6) 0.066(3) Uiso 1 1 d D . .
C95 C 0.6793(9) 0.8505(6) 1.0100(5) 0.061(3) Uiso 1 1 d D . .
C96 C 0.6933(7) 0.8682(5) 0.9511(4) 0.0424(19) Uiso 1 1 d D . .
F92 F 0.7787(5) 0.7047(3) 0.8826(3) 0.0513(14) Uani 1 1 d D . .
F93 F 0.7556(7) 0.6688(5) 0.9952(4) 0.101(3) Uani 1 1 d D . .
F94 F 0.6921(8) 0.7676(6) 1.0801(3) 0.135(5) Uani 1 1 d D . .
F95 F 0.6469(7) 0.8987(5) 1.0501(4) 0.112(3) Uani 1 1 d D . .
F96 F 0.6707(5) 0.9349(3) 0.9374(3) 0.0581(16) Uani 1 1 d D . .
C101 C 0.4244(5) 0.6463(4) 0.9023(3) 0.0262(14) Uiso 1 1 d D . .
C102 C 0.4789(6) 0.6064(4) 0.9454(3) 0.0325(16) Uiso 1 1 d D . .
H102 H 0.5063 0.5633 0.9304 0.039 Uiso 1 1 calc R . .
C103 C 0.4924(7) 0.6305(5) 1.0101(4) 0.045(2) Uiso 1 1 d D . .
H103 H 0.5288 0.6037 1.0397 0.054 Uiso 1 1 calc R . .
C104 C 0.4530(8) 0.6937(5) 1.0319(5) 0.050(2) Uiso 1 1 d D . .
H104 H 0.4623 0.7096 1.0764 0.060 Uiso 1 1 calc R . .
C105 C 0.4004(7) 0.7335(5) 0.9896(4) 0.0409(19) Uiso 1 1 d D . .
H105 H 0.3748 0.7770 1.0051 0.049 Uiso 1 1 calc R . .
C106 C 0.3849(6) 0.7101(4) 0.9252(3) 0.0304(15) Uiso 1 1 d D . .
H106 H 0.3476 0.7371 0.8960 0.036 Uiso 1 1 calc R . .
C111 C 0.2835(5) 0.6307(4) 0.7744(3) 0.0236(13) Uiso 1 1 d D . .
C112 C 0.2704(6) 0.6287(4) 0.7092(4) 0.0330(16) Uiso 1 1 d D . .
H112 H 0.3303 0.6250 0.6898 0.040 Uiso 1 1 calc R . .
C113 C 0.1693(7) 0.6320(4) 0.6728(4) 0.0392(18) Uiso 1 1 d D . .
H113 H 0.1597 0.6310 0.6282 0.047 Uiso 1 1 calc R . .
C114 C 0.0825(8) 0.6368(5) 0.7012(4) 0.046(2) Uiso 1 1 d D . .
H114 H 0.0134 0.6388 0.6757 0.055 Uiso 1 1 calc R . .
C115 C 0.0942(7) 0.6387(5) 0.7645(4) 0.0386(18) Uiso 1 1 d D . .
H115 H 0.0338 0.6424 0.7834 0.046 Uiso 1 1 calc R . .
C116 C 0.1949(6) 0.6351(4) 0.8020(4) 0.0314(15) Uiso 1 1 d D . .
H116 H 0.2030 0.6356 0.8464 0.038 Uiso 1 1 calc R . .
C121 C 0.6055(6) 0.5205(3) 0.7986(3) 0.0251(13) Uiso 1 1 d D . .
C122 C 0.6701(6) 0.5011(4) 0.8501(3) 0.0365(17) Uiso 1 1 d D . .
C123 C 0.7807(7) 0.5107(5) 0.8610(4) 0.047(2) Uiso 1 1 d D . .
C124 C 0.8304(8) 0.5415(5) 0.8190(4) 0.047(2) Uiso 1 1 d D . .
C125 C 0.7705(6) 0.5610(4) 0.7673(4) 0.0353(17) Uiso 1 1 d D . .
C126 C 0.6587(6) 0.5512(4) 0.7575(3) 0.0283(14) Uiso 1 1 d D . .
F122 F 0.6240(4) 0.4699(3) 0.8928(3) 0.0486(13) Uani 1 1 d D . .
F123 F 0.8406(5) 0.4915(4) 0.9135(4) 0.083(2) Uani 1 1 d D . .
F124 F 0.9387(4) 0.5507(4) 0.8281(4) 0.080(2) Uani 1 1 d D . .
F125 F 0.8195(4) 0.5911(3) 0.7250(3) 0.0491(13) Uani 1 1 d D . .
F126 F 0.6019(4) 0.5716(2) 0.7050(2) 0.0349(10) Uani 1 1 d D . .
C131 C 0.4491(5) 0.3911(4) 0.7460(3) 0.0245(13) Uiso 1 1 d D . .
C132 C 0.4463(5) 0.3328(4) 0.7796(3) 0.0343(16) Uiso 1 1 d D . .
C133 C 0.4543(6) 0.2626(5) 0.7522(4) 0.043(2) Uiso 1 1 d D . .
C134 C 0.4655(7) 0.2480(4) 0.6896(3) 0.0359(17) Uiso 1 1 d D . .
C135 C 0.4651(6) 0.3046(4) 0.6553(4) 0.0339(16) Uiso 1 1 d D . .
C136 C 0.4593(6) 0.3750(4) 0.6837(3) 0.0293(15) Uiso 1 1 d D . .
F132 F 0.4330(6) 0.3440(3) 0.8389(2) 0.0556(15) Uani 1 1 d D . .
F133 F 0.4544(6) 0.2077(3) 0.7868(3) 0.072(2) Uani 1 1 d D . .
F134 F 0.4728(4) 0.1805(2) 0.6626(3) 0.0507(14) Uani 1 1 d D . .
F135 F 0.4742(5) 0.2912(3) 0.5946(2) 0.0542(14) Uani 1 1 d D . .
F136 F 0.4639(5) 0.4287(3) 0.6484(2) 0.0440(12) Uani 1 1 d D . .
C141 C 0.2755(6) 0.4618(4) 0.7782(3) 0.0270(14) Uiso 1 1 d D . .
C142 C 0.2006(6) 0.4489(3) 0.7208(3) 0.0307(15) Uiso 1 1 d D . .
C143 C 0.0922(7) 0.4282(4) 0.7153(4) 0.043(2) Uiso 1 1 d D . .
C144 C 0.0554(8) 0.4197(5) 0.7703(4) 0.049(2) Uiso 1 1 d D . .
C145 C 0.1283(7) 0.4307(5) 0.8285(4) 0.047(2) Uiso 1 1 d D . .
C146 C 0.2360(6) 0.4525(4) 0.8317(4) 0.0350(17) Uiso 1 1 d D . .
F142 F 0.2347(4) 0.4557(3) 0.6665(2) 0.0384(11) Uani 1 1 d D . .
F143 F 0.0215(4) 0.4161(4) 0.6592(3) 0.0617(16) Uani 1 1 d D . .
F144 F -0.0497(4) 0.4004(4) 0.7663(3) 0.076(2) Uani 1 1 d D . .
F145 F 0.0943(5) 0.4227(5) 0.8813(3) 0.082(2) Uani 1 1 d D . .
F146 F 0.3049(4) 0.4640(3) 0.8892(2) 0.0458(13) Uani 1 1 d D . .
X1 C 0.0000 0.5000 0.5000 0.071(5) Uiso 1 2 d S . .
X2 C 0.0940(12) 0.5461(8) 0.5169(7) 0.026(3) Uiso 0.50 1 d P . .
X3 C 0.1593(15) 0.4420(10) 0.4715(9) 0.044(4) Uiso 0.50 1 d P . .
X4 C 0.0545(14) 0.4571(9) 0.4576(8) 0.039(4) Uiso 0.50 1 d P . .
X5 C 0.1007(16) 0.4825(11) 0.5166(9) 0.046(4) Uiso 0.50 1 d P . .
C999 C -0.0933(14) 0.826(2) 0.2574(18) 0.33(3) Uiso 1 1 d D . .
Cl1 Cl 0.0150(8) 0.7853(6) 0.2863(5) 0.229(4) Uiso 1 1 d D . .
Cl2 Cl -0.1976(9) 0.7582(7) 0.2407(5) 0.261(5) Uiso 1 1 d D . .
Cl3 Cl -0.0778(14) 0.8486(11) 0.1886(9) 0.479(12) Uiso 1 1 d 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'
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'
Au Au -2.0133 8.8022 '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'
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
C31 Au1 C21 87.7(3) . . y
C31 Au1 C11 88.8(2) . . y
C21 Au1 C11 176.4(2) . . y
C31 Au1 P1 176.83(17) . . y
C21 Au1 P1 90.56(18) . . y
C11 Au1 P1 92.90(18) . . y
C81 Au2 C91 88.6(3) . . y
C81 Au2 C71 87.0(3) . . y
C91 Au2 C71 174.3(3) . . y
C81 Au2 P2 174.32(17) . . y
C91 Au2 P2 91.0(2) . . y
C71 Au2 P2 93.69(18) . . y
C131 Au3 C141 87.8(3) . . y
C131 Au3 C121 88.2(3) . . y
C141 Au3 C121 173.5(2) . . y
C131 Au3 P3 172.69(17) . . y
C141 Au3 P3 89.81(18) . . y
C121 Au3 P3 94.73(18) . . y
C41 P1 C51 108.8(3) . . y
C41 P1 C1 105.3(3) . . y
C51 P1 C1 100.8(3) . . y
C41 P1 Au1 110.0(2) . . y
C51 P1 Au1 117.2(2) . . y
C1 P1 Au1 113.9(2) . . y
C61 P2 C2 106.3(3) . . y
C61 P2 C3 105.6(3) . . y
C2 P2 C3 106.0(3) . . y
C61 P2 Au2 108.8(2) . . y
C2 P2 Au2 113.8(2) . . y
C3 P2 Au2 115.6(2) . . y
C101 P3 C111 109.4(3) . . y
C101 P3 C4 106.3(3) . . y
C111 P3 C4 103.9(3) . . y
C101 P3 Au3 116.7(2) . . y
C111 P3 Au3 107.6(2) . . y
C4 P3 Au3 112.2(2) . . y
C2 C1 P1 112.0(4) . . y
C1 C2 P2 116.5(4) . . y
C4 C3 P2 114.2(4) . . y
C3 C4 P3 112.1(4) . . y
C12 C11 C16 115.0(6) . . ?
C12 C11 Au1 124.5(5) . . ?
C16 C11 Au1 120.5(5) . . ?
F12 C12 C13 117.3(6) . . ?
F12 C12 C11 119.0(6) . . ?
C13 C12 C11 123.6(6) . . ?
F13 C13 C14 119.7(7) . . ?
F13 C13 C12 121.1(7) . . ?
C14 C13 C12 119.3(7) . . ?
F14 C14 C13 120.1(7) . . ?
F14 C14 C15 120.7(7) . . ?
C13 C14 C15 119.3(8) . . ?
F15 C15 C16 120.6(7) . . ?
F15 C15 C14 119.5(7) . . ?
C16 C15 C14 120.0(7) . . ?
F16 C16 C15 118.3(6) . . ?
F16 C16 C11 118.8(6) . . ?
C15 C16 C11 122.8(6) . . ?
C26 C21 C22 114.7(7) . . ?
C26 C21 Au1 124.6(5) . . ?
C22 C21 Au1 120.6(5) . . ?
F22 C22 C23 117.5(7) . . ?
F22 C22 C21 118.8(6) . . ?
C23 C22 C21 123.6(7) . . ?
F23 C23 C22 121.4(7) . . ?
F23 C23 C24 119.1(8) . . ?
C22 C23 C24 119.5(7) . . ?
F24 C24 C23 120.1(7) . . ?
F24 C24 C25 120.4(7) . . ?
C23 C24 C25 119.4(8) . . ?
F25 C25 C26 120.4(7) . . ?
F25 C25 C24 120.5(7) . . ?
C26 C25 C24 119.1(7) . . ?
F26 C26 C25 117.6(6) . . ?
F26 C26 C21 118.8(6) . . ?
C25 C26 C21 123.6(6) . . ?
C36 C31 C32 116.8(7) . . ?
C36 C31 Au1 120.9(5) . . ?
C32 C31 Au1 122.2(5) . . ?
F32 C32 C31 120.0(7) . . ?
F32 C32 C33 118.0(7) . . ?
C31 C32 C33 122.0(7) . . ?
F33 C33 C34 120.3(8) . . ?
F33 C33 C32 120.4(7) . . ?
C34 C33 C32 119.4(8) . . ?
F34 C34 C33 119.8(7) . . ?
F34 C34 C35 120.6(7) . . ?
C33 C34 C35 119.6(8) . . ?
F35 C35 C34 119.9(7) . . ?
F35 C35 C36 120.1(6) . . ?
C34 C35 C36 120.0(7) . . ?
F36 C36 C31 119.6(6) . . ?
F36 C36 C35 118.3(6) . . ?
C31 C36 C35 122.1(6) . . ?
C42 C41 C46 118.4(6) . . ?
C42 C41 P1 120.4(5) . . ?
C46 C41 P1 121.2(5) . . ?
C43 C42 C41 121.1(6) . . ?
C42 C43 C44 119.5(7) . . ?
C43 C44 C45 120.1(7) . . ?
C46 C45 C44 120.2(6) . . ?
C45 C46 C41 120.6(6) . . ?
C52 C51 C56 120.2(7) . . ?
C52 C51 P1 122.9(5) . . ?
C56 C51 P1 116.0(5) . . ?
C51 C52 C53 119.1(7) . . ?
C54 C53 C52 121.0(9) . . ?
C55 C54 C53 120.2(10) . . ?
C54 C55 C56 120.4(8) . . ?
C51 C56 C55 119.0(7) . . ?
C62 C61 C66 119.2(7) . . ?
C62 C61 P2 122.5(5) . . ?
C66 C61 P2 118.3(5) . . ?
C63 C62 C61 120.5(7) . . ?
C62 C63 C64 119.5(8) . . ?
C65 C64 C63 120.4(9) . . ?
C66 C65 C64 120.3(8) . . ?
C65 C66 C61 120.2(7) . . ?
C76 C71 C72 116.1(7) . . ?
C76 C71 Au2 120.6(5) . . ?
C72 C71 Au2 123.2(5) . . ?
F72 C72 C71 120.6(6) . . ?
F72 C72 C73 116.6(6) . . ?
C71 C72 C73 122.8(7) . . ?
F73 C73 C74 119.2(7) . . ?
F73 C73 C72 121.8(7) . . ?
C74 C73 C72 119.0(7) . . ?
F74 C74 C73 120.9(7) . . ?
F74 C74 C75 118.6(7) . . ?
C73 C74 C75 120.5(8) . . ?
F75 C75 C76 121.5(7) . . ?
F75 C75 C74 120.4(7) . . ?
C76 C75 C74 118.1(7) . . ?
F76 C76 C71 119.6(6) . . ?
F76 C76 C75 116.9(6) . . ?
C71 C76 C75 123.5(6) . . ?
C86 C81 C82 117.4(7) . . ?
C86 C81 Au2 122.5(5) . . ?
C82 C81 Au2 120.0(5) . . ?
F82 C82 C81 120.8(7) . . ?
F82 C82 C83 117.3(7) . . ?
C81 C82 C83 121.9(7) . . ?
F83 C83 C84 120.1(8) . . ?
F83 C83 C82 120.6(8) . . ?
C84 C83 C82 119.2(8) . . ?
F84 C84 C83 120.1(8) . . ?
F84 C84 C85 119.8(8) . . ?
C83 C84 C85 120.1(9) . . ?
F85 C85 C84 119.2(8) . . ?
F85 C85 C86 121.4(8) . . ?
C84 C85 C86 119.4(8) . . ?
F86 C86 C81 120.3(7) . . ?
F86 C86 C85 117.7(7) . . ?
C81 C86 C85 122.0(7) . . ?
C96 C91 C92 115.5(8) . . ?
C96 C91 Au2 124.8(5) . . ?
C92 C91 Au2 119.7(5) . . ?
F92 C92 C91 120.1(7) . . ?
F92 C92 C93 115.9(8) . . ?
C91 C92 C93 124.0(8) . . ?
F93 C93 C94 122.5(10) . . ?
F93 C93 C92 121.4(9) . . ?
C94 C93 C92 116.0(9) . . ?
F94 C94 C95 117.4(10) . . ?
F94 C94 C93 118.8(10) . . ?
C95 C94 C93 123.8(12) . . ?
F95 C95 C94 123.3(10) . . ?
F95 C95 C96 119.5(9) . . ?
C94 C95 C96 117.2(10) . . ?
F96 C96 C91 118.5(7) . . ?
F96 C96 C95 118.0(8) . . ?
C91 C96 C95 123.4(8) . . ?
C102 C101 C106 119.9(7) . . ?
C102 C101 P3 118.8(5) . . ?
C106 C101 P3 121.2(5) . . ?
C103 C102 C101 119.2(7) . . ?
C102 C103 C104 120.3(8) . . ?
C105 C104 C103 120.6(9) . . ?
C106 C105 C104 120.1(8) . . ?
C105 C106 C101 119.9(7) . . ?
C112 C111 C116 119.6(7) . . ?
C112 C111 P3 117.4(5) . . ?
C116 C111 P3 122.7(5) . . ?
C113 C112 C111 119.3(7) . . ?
C114 C113 C112 120.2(8) . . ?
C115 C114 C113 121.0(9) . . ?
C114 C115 C116 119.9(8) . . ?
C111 C116 C115 120.1(7) . . ?
C122 C121 C126 115.6(7) . . ?
C122 C121 Au3 118.7(5) . . ?
C126 C121 Au3 125.6(5) . . ?
F122 C122 C123 117.3(7) . . ?
F122 C122 C121 119.4(7) . . ?
C123 C122 C121 123.4(7) . . ?
F123 C123 C124 120.1(8) . . ?
F123 C123 C122 120.7(8) . . ?
C124 C123 C122 119.2(8) . . ?
F124 C124 C125 119.7(7) . . ?
F124 C124 C123 120.4(8) . . ?
C125 C124 C123 119.9(9) . . ?
C124 C125 F125 120.1(7) . . ?
C124 C125 C126 120.0(7) . . ?
F125 C125 C126 119.9(7) . . ?
F126 C126 C121 120.0(6) . . ?
F126 C126 C125 118.0(6) . . ?
C121 C126 C125 122.0(7) . . ?
C136 C131 C132 116.8(7) . . ?
C136 C131 Au3 121.0(5) . . ?
C132 C131 Au3 122.3(5) . . ?
F132 C132 C133 118.6(7) . . ?
F132 C132 C131 119.9(7) . . ?
C133 C132 C131 121.5(7) . . ?
F133 C133 C132 119.9(7) . . ?
F133 C133 C134 119.6(7) . . ?
C132 C133 C134 120.5(7) . . ?
F134 C134 C135 120.4(7) . . ?
F134 C134 C133 121.0(7) . . ?
C135 C134 C133 118.5(8) . . ?
F135 C135 C134 119.3(7) . . ?
F135 C135 C136 120.3(7) . . ?
C134 C135 C136 120.4(7) . . ?
F136 C136 C135 117.6(6) . . ?
F136 C136 C131 120.1(6) . . ?
C135 C136 C131 122.3(6) . . ?
C146 C141 C142 116.6(7) . . ?
C146 C141 Au3 120.7(5) . . ?
C142 C141 Au3 122.6(5) . . ?
F142 C142 C143 117.4(7) . . ?
F142 C142 C141 119.3(6) . . ?
C143 C142 C141 123.3(7) . . ?
F143 C143 C142 122.1(7) . . ?
F143 C143 C144 119.5(8) . . ?
C142 C143 C144 118.4(8) . . ?
F144 C144 C145 120.4(8) . . ?
F144 C144 C143 119.6(8) . . ?
C145 C144 C143 120.0(9) . . ?
F145 C145 C146 120.0(8) . . ?
F145 C145 C144 120.5(8) . . ?
C146 C145 C144 119.4(8) . . ?
F146 C146 C145 118.2(7) . . ?
F146 C146 C141 119.5(7) . . ?
C145 C146 C141 122.2(7) . . ?
X2 X1 X2 180.0(14) . 2_566 ?
X2 X1 X5 127.5(10) . 2_566 ?
X2 X1 X5 52.5(10) 2_566 2_566 ?
X2 X1 X5 52.5(10) . . ?
X2 X1 X5 127.5(10) 2_566 . ?
X5 X1 X5 180.000(6) 2_566 . ?
X2 X1 X4 95.4(9) . 2_566 ?
X2 X1 X4 84.6(9) 2_566 2_566 ?
X5 X1 X4 54.5(10) 2_566 2_566 ?
X5 X1 X4 125.5(10) . 2_566 ?
X2 X1 X4 84.6(9) . . ?
X2 X1 X4 95.4(9) 2_566 . ?
X5 X1 X4 125.5(10) 2_566 . ?
X5 X1 X4 54.5(10) . . ?
X4 X1 X4 180.0(11) 2_566 . ?
X5 X2 X1 64.2(12) . . ?
X5 X2 X4 42.5(12) . . ?
X1 X2 X4 50.5(7) . . ?
X4 X3 X5 52.8(12) . . ?
X5 X4 X3 69.0(14) . . ?
X5 X4 X1 58.3(11) . . ?
X3 X4 X1 127.3(15) . . ?
X5 X4 X2 38.4(11) . . ?
X3 X4 X2 90.8(13) . . ?
X1 X4 X2 44.9(6) . . ?
X2 X5 X4 99.1(17) . . ?
X2 X5 X1 63.3(12) . . ?
X4 X5 X1 67.2(12) . . ?
X2 X5 X3 120.6(17) . . ?
X4 X5 X3 58.2(13) . . ?
X1 X5 X3 125.3(16) . . ?
Cl3 C999 Cl2 107(2) . . ?
Cl3 C999 Cl1 107(2) . . ?
Cl2 C999 Cl1 104(2) . . ?
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 C31 2.054(7) . y
Au1 C21 2.063(7) . y
Au1 C11 2.079(7) . y
Au1 P1 2.3564(17) . y
Au2 C81 2.057(7) . y
Au2 C91 2.073(7) . y
Au2 C71 2.079(7) . y
Au2 P2 2.3454(16) . y
Au3 C131 2.047(7) . y
Au3 C141 2.075(7) . y
Au3 C121 2.078(7) . y
Au3 P3 2.3434(17) . y
P1 C41 1.799(6) . y
P1 C51 1.807(7) . y
P1 C1 1.828(6) . y
P2 C61 1.794(7) . y
P2 C2 1.810(6) . y
P2 C3 1.820(6) . y
P3 C101 1.797(7) . y
P3 C111 1.815(7) . y
P3 C4 1.832(6) . y
C1 C2 1.529(9) . y
C3 C4 1.523(9) . y
C11 C12 1.382(8) . ?
C11 C16 1.385(8) . ?
C12 F12 1.363(8) . ?
C12 C13 1.374(10) . ?
C13 F13 1.331(8) . ?
C13 C14 1.373(10) . ?
C14 F14 1.336(10) . ?
C14 C15 1.375(9) . ?
C15 F15 1.351(8) . ?
C15 C16 1.372(9) . ?
C16 F16 1.356(8) . ?
C21 C26 1.379(8) . ?
C21 C22 1.382(9) . ?
C22 F22 1.354(8) . ?
C22 C23 1.363(10) . ?
C23 F23 1.350(9) . ?
C23 C24 1.373(10) . ?
C24 F24 1.335(10) . ?
C24 C25 1.374(10) . ?
C25 F25 1.343(9) . ?
C25 C26 1.372(10) . ?
C26 F26 1.364(8) . ?
C31 C36 1.380(8) . ?
C31 C32 1.383(9) . ?
C32 F32 1.345(8) . ?
C32 C33 1.396(10) . ?
C33 F33 1.350(9) . ?
C33 C34 1.375(10) . ?
C34 F34 1.335(10) . ?
C34 C35 1.375(10) . ?
C35 F35 1.339(8) . ?
C35 C36 1.382(9) . ?
C36 F36 1.342(7) . ?
C41 C42 1.401(8) . ?
C41 C46 1.405(8) . ?
C42 C43 1.383(9) . ?
C43 C44 1.391(9) . ?
C44 C45 1.394(9) . ?
C45 C46 1.374(9) . ?
C51 C52 1.391(9) . ?
C51 C56 1.408(9) . ?
C52 C53 1.398(11) . ?
C53 C54 1.383(11) . ?
C54 C55 1.370(11) . ?
C55 C56 1.410(11) . ?
C61 C62 1.401(9) . ?
C61 C66 1.403(9) . ?
C62 C63 1.394(10) . ?
C63 C64 1.394(10) . ?
C64 C65 1.390(11) . ?
C65 C66 1.384(10) . ?
C71 C76 1.371(9) . ?
C71 C72 1.377(9) . ?
C72 F72 1.340(8) . ?
C72 C73 1.380(10) . ?
C73 F73 1.339(9) . ?
C73 C74 1.369(10) . ?
C74 F74 1.351(10) . ?
C74 C75 1.383(10) . ?
C75 F75 1.343(9) . ?
C75 C76 1.382(9) . ?
C76 F76 1.357(8) . ?
C81 C86 1.370(9) . ?
C81 C82 1.373(9) . ?
C82 F82 1.328(9) . ?
C82 C83 1.386(11) . ?
C83 F83 1.354(10) . ?
C83 C84 1.367(11) . ?
C84 F84 1.358(11) . ?
C84 C85 1.376(11) . ?
C85 F85 1.359(10) . ?
C85 C86 1.380(11) . ?
C86 F86 1.337(8) . ?
C91 C96 1.367(10) . ?
C91 C92 1.379(10) . ?
C92 F92 1.350(9) . ?
C92 C93 1.411(12) . ?
C93 F93 1.323(11) . ?
C93 C94 1.360(12) . ?
C94 F94 1.351(13) . ?
C94 C95 1.354(12) . ?
C95 F95 1.321(12) . ?
C95 C96 1.406(12) . ?
C96 F96 1.362(10) . ?
C101 C102 1.401(9) . ?
C101 C106 1.407(9) . ?
C102 C103 1.383(10) . ?
C103 C104 1.389(11) . ?
C104 C105 1.379(11) . ?
C105 C106 1.374(10) . ?
C111 C112 1.388(9) . ?
C111 C116 1.389(9) . ?
C112 C113 1.385(10) . ?
C113 C114 1.379(10) . ?
C114 C115 1.350(10) . ?
C115 C116 1.391(10) . ?
C121 C122 1.370(9) . ?
C121 C126 1.375(9) . ?
C122 F122 1.356(8) . ?
C122 C123 1.370(11) . ?
C123 F123 1.358(10) . ?
C123 C124 1.364(11) . ?
C124 F124 1.345(11) . ?
C124 C125 1.347(10) . ?
C125 F125 1.358(8) . ?
C125 C126 1.388(10) . ?
C126 F126 1.351(8) . ?
C131 C136 1.381(9) . ?
C131 C132 1.391(9) . ?
C132 F132 1.324(8) . ?
C132 C133 1.379(10) . ?
C133 F133 1.350(9) . ?
C133 C134 1.389(10) . ?
C134 F134 1.328(9) . ?
C134 C135 1.372(9) . ?
C135 F135 1.338(8) . ?
C135 C136 1.380(9) . ?
C136 F136 1.345(8) . ?
C141 C146 1.382(9) . ?
C141 C142 1.383(9) . ?
C142 F142 1.354(8) . ?
C142 C143 1.370(10) . ?
C143 F143 1.336(9) . ?
C143 C144 1.392(11) . ?
C144 F144 1.332(11) . ?
C144 C145 1.384(11) . ?
C145 F145 1.328(10) . ?
C145 C146 1.374(11) . ?
C146 F146 1.348(8) . ?
X1 X2 1.343(14) . ?
X1 X2 1.343(14) 2_566 ?
X1 X5 1.35(2) 2_566 ?
X1 X5 1.35(2) . ?
X1 X4 1.466(17) 2_566 ?
X1 X4 1.466(17) . ?
X2 X5 1.19(2) . ?
X2 X4 1.89(2) . ?
X3 X4 1.38(3) . ?
X3 X5 1.52(3) . ?
X4 X5 1.29(2) . ?
C999 Cl3 1.65(2) . ?
C999 Cl2 1.67(2) . ?
C999 Cl1 1.71(2) . ?
