#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:00:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179772 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/68/7006887.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_7006887
loop_
_publ_author_name
'Ferguson, George'
'Gallagher, John F.'
'Kennedy, John D.'
'Kelleher, Anne-Marie'
'Spalding, Trevor R.'
_publ_section_title
;
 Pentahapto-bonded gold heteroborane clusters
 [3-(R3P)-closo-2,1-AuTeB10H10]- and [3-(R3P)-closo-3,1,2-AuAs2B9H9]-.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2133
_journal_page_last               2139
_journal_paper_doi               10.1039/b515165a
_journal_year                    2006
_chemical_compound_source        'synthesized by the authors, see text'
_chemical_formula_moiety         'C24 H42 Au O P'
_chemical_formula_sum            'C24 H42 Au O P'
_chemical_formula_weight         574.52
_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     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                110.808(16)
_cell_angle_beta                 106.498(15)
_cell_angle_gamma                92.064(15)
_cell_formula_units_Z            2
_cell_length_a                   9.8012(11)
_cell_length_b                   11.2980(18)
_cell_length_c                   12.587(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      13.13
_cell_measurement_theta_min      10.10
_cell_volume                     1234.6(4)
_computing_cell_refinement       'SET4 & CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics
'NRCVAX96, ORTEP (Johnson, 1976), PLATON (Spek, 1998)'
_computing_publication_material
'NRCVAX96, SHELXL97 and WordPerfect macro PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'NRCVAX96 via Patterson heavy-atom method'
_diffrn_ambient_temperature      294(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.0939
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4371
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.10
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.033
_exptl_absorpt_correction_T_max  0.2914
_exptl_absorpt_correction_T_min  0.0981
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'ABSO in NRCVAX (Gabe et al., 1989)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.568
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4371
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0605P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                2805
_reflns_number_total             4371
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b515165a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7006887
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.01713(5) 0.86852(4) 0.75498(4) 0.05702(19) Uani 1 d . . .
P1 P -0.1039(3) 0.7304(3) 0.8035(3) 0.0530(7) Uani 1 d D . .
C11A C -0.143(3) 0.5688(15) 0.684(2) 0.046(4) Uani 0.356(13) d PDU A 1
H11A H -0.0513 0.5510 0.6700 0.056 Uiso 0.356(13) calc PR A 1
C12A C -0.238(4) 0.576(2) 0.570(3) 0.082(6) Uani 0.356(13) d PDU A 1
H12A H -0.1950 0.6457 0.5559 0.099 Uiso 0.356(13) calc PR A 1
H12B H -0.3309 0.5960 0.5792 0.099 Uiso 0.356(13) calc PR A 1
C13A C -0.261(6) 0.453(3) 0.463(2) 0.110(7) Uani 0.356(13) d PDU A 1
H13A H -0.3312 0.4588 0.3941 0.132 Uiso 0.356(13) calc PR A 1
H13B H -0.1711 0.4413 0.4458 0.132 Uiso 0.356(13) calc PR A 1
C14A C -0.312(3) 0.339(3) 0.485(3) 0.080(6) Uani 0.356(13) d PDU A 1
H14A H -0.3147 0.2615 0.4177 0.096 Uiso 0.356(13) calc PR A 1
H14B H -0.4093 0.3436 0.4886 0.096 Uiso 0.356(13) calc PR A 1
C15A C -0.216(4) 0.332(2) 0.599(3) 0.080(7) Uani 0.356(13) d PDU A 1
H15A H -0.2578 0.2619 0.6125 0.096 Uiso 0.356(13) calc PR A 1
H15B H -0.1227 0.3158 0.5908 0.096 Uiso 0.356(13) calc PR A 1
C16A C -0.199(6) 0.455(3) 0.704(2) 0.080(6) Uani 0.356(13) d PDU A 1
H16A H -0.1321 0.4500 0.7756 0.096 Uiso 0.356(13) calc PR A 1
H16B H -0.2909 0.4669 0.7180 0.096 Uiso 0.356(13) calc PR A 1
C11B C -0.2046(15) 0.5826(11) 0.6741(11) 0.046(4) Uani 0.644(13) d PDU A 2
H11B H -0.3000 0.6044 0.6439 0.056 Uiso 0.644(13) calc PR A 2
C12B C -0.144(2) 0.5537(16) 0.5722(15) 0.082(6) Uani 0.644(13) d PDU A 2
H12C H -0.0449 0.5409 0.5996 0.099 Uiso 0.644(13) calc PR A 2
H12D H -0.1441 0.6275 0.5498 0.099 Uiso 0.644(13) calc PR A 2
C13B C -0.225(3) 0.4377(18) 0.4628(14) 0.110(7) Uani 0.644(13) d PDU A 2
H13C H -0.3196 0.4552 0.4268 0.132 Uiso 0.644(13) calc PR A 2
H13D H -0.1740 0.4200 0.4045 0.132 Uiso 0.644(13) calc PR A 2
C14B C -0.242(2) 0.3222(15) 0.4933(17) 0.080(6) Uani 0.644(13) d PDU A 2
H14C H -0.1477 0.2975 0.5187 0.096 Uiso 0.644(13) calc PR A 2
H14D H -0.3011 0.2514 0.4224 0.096 Uiso 0.644(13) calc PR A 2
C15B C -0.309(2) 0.3479(15) 0.5913(17) 0.080(7) Uani 0.644(13) d PDU A 2
H15C H -0.4087 0.3573 0.5605 0.096 Uiso 0.644(13) calc PR A 2
H15D H -0.3074 0.2746 0.6145 0.096 Uiso 0.644(13) calc PR A 2
C16B C -0.234(3) 0.4654(16) 0.6997(15) 0.080(6) Uani 0.644(13) d PDU A 2
H16C H -0.1429 0.4472 0.7419 0.096 Uiso 0.644(13) calc PR A 2
H16D H -0.2919 0.4845 0.7528 0.096 Uiso 0.644(13) calc PR A 2
C21 C 0.0093(12) 0.6929(10) 0.9286(10) 0.059(3) Uani 1 d . . .
H21 H -0.0483 0.6276 0.9391 0.071 Uiso 1 calc R . .
C22 C 0.1429(12) 0.6387(12) 0.9031(12) 0.070(3) Uani 1 d . . .
H22A H 0.2000 0.7005 0.8896 0.084 Uiso 1 calc R . .
H22B H 0.1133 0.5612 0.8311 0.084 Uiso 1 calc R . .
C23 C 0.2343(13) 0.6085(13) 1.0085(13) 0.079(4) Uani 1 d . . .
H23A H 0.1789 0.5427 1.0186 0.095 Uiso 1 calc R . .
H23B H 0.3187 0.5754 0.9909 0.095 Uiso 1 calc R . .
C24 C 0.2792(14) 0.7203(13) 1.1184(13) 0.081(4) Uani 1 d . . .
H24A H 0.3432 0.7826 1.1112 0.097 Uiso 1 calc R . .
H24B H 0.3325 0.6965 1.1835 0.097 Uiso 1 calc R . .
C25 C 0.1531(14) 0.7804(13) 1.1476(12) 0.084(4) Uani 1 d . . .
H25A H 0.1888 0.8588 1.2184 0.101 Uiso 1 calc R . .
H25B H 0.0972 0.7226 1.1663 0.101 Uiso 1 calc R . .
C26 C 0.0547(12) 0.8114(11) 1.0456(10) 0.067(3) Uani 1 d . . .
H26A H 0.1050 0.8800 1.0353 0.081 Uiso 1 calc R . .
H26B H -0.0301 0.8402 1.0656 0.081 Uiso 1 calc R . .
C31 C -0.2507(11) 0.8020(10) 0.8554(11) 0.060(3) Uani 1 d . . .
H31 H -0.2042 0.8799 0.9262 0.071 Uiso 1 calc R . .
C32 C -0.3357(13) 0.7205(11) 0.8970(11) 0.070(3) Uani 1 d . . .
H32A H -0.3855 0.6421 0.8298 0.084 Uiso 1 calc R . .
H32B H -0.2697 0.6974 0.9576 0.084 Uiso 1 calc R . .
C33 C -0.4420(14) 0.7916(12) 0.9473(12) 0.076(4) Uani 1 d . . .
H33A H -0.4992 0.7357 0.9671 0.092 Uiso 1 calc R . .
H33B H -0.3911 0.8637 1.0207 0.092 Uiso 1 calc R . .
C34 C -0.5382(14) 0.8387(11) 0.8636(12) 0.078(4) Uani 1 d . . .
H34A H -0.6012 0.8886 0.9026 0.094 Uiso 1 calc R . .
H34B H -0.5981 0.7660 0.7947 0.094 Uiso 1 calc R . .
C35 C -0.4596(13) 0.9200(13) 0.8208(13) 0.079(4) Uani 1 d . . .
H35A H -0.4093 0.9987 0.8874 0.094 Uiso 1 calc R . .
H35B H -0.5280 0.9423 0.7609 0.094 Uiso 1 calc R . .
C36 C -0.3503(13) 0.8457(12) 0.7661(12) 0.078(4) Uani 1 d . . .
H36A H -0.4016 0.7720 0.6942 0.094 Uiso 1 calc R . .
H36B H -0.2948 0.9005 0.7441 0.094 Uiso 1 calc R . .
O1 O 0.1022(10) 1.2015(9) 0.5630(10) 0.107(3) Uani 1 d D B 3
H1 H 0.0680 1.1370 0.5019 0.080 Uiso 1 calc R B 3
C1 C 0.1128(11) 0.9925(10) 0.7073(10) 0.060(3) Uani 1 d D B 3
C2 C 0.156(11) 1.0720(13) 0.677(5) 0.070(4) Uani 0.64(2) d PD B 3
C3 C 0.2159(16) 1.1722(15) 0.6471(15) 0.082(8) Uani 0.64(2) d PD B 3
C4 C 0.282(3) 1.2902(18) 0.764(2) 0.110(8) Uani 0.64(2) d PD B 3
H4A H 0.3198 1.3579 0.7460 0.166 Uiso 0.64(2) calc PR B 3
H4B H 0.3576 1.2684 0.8176 0.166 Uiso 0.64(2) calc PR B 3
H4C H 0.2087 1.3180 0.8001 0.166 Uiso 0.64(2) calc PR B 3
C5 C 0.332(2) 1.136(2) 0.589(2) 0.129(11) Uani 0.64(2) d PDU B 3
H5A H 0.3562 1.2036 0.5631 0.155 Uiso 0.64(2) calc PR B 3
H5B H 0.4173 1.1303 0.6470 0.155 Uiso 0.64(2) calc PR B 3
C6 C 0.286(4) 1.0136(18) 0.484(2) 0.136(10) Uani 0.64(2) d PD B 3
H6A H 0.3642 0.9937 0.4516 0.205 Uiso 0.64(2) calc PR B 3
H6B H 0.2047 1.0205 0.4240 0.205 Uiso 0.64(2) calc PR B 3
H6C H 0.2610 0.9468 0.5084 0.205 Uiso 0.64(2) calc PR B 3
C2A C 0.16(2) 1.0508(17) 0.657(8) 0.070(4) Uani 0.36(2) d PD B 4
C3A C 0.210(2) 1.126(3) 0.598(3) 0.082(8) Uani 0.36(2) d PD B 4
C4A C 0.264(6) 1.067(4) 0.490(3) 0.136(10) Uani 0.36(2) d PD B 4
H4A1 H 0.2952 1.1342 0.4682 0.205 Uiso 0.36(2) calc PR B 4
H4A2 H 0.1866 1.0083 0.4241 0.205 Uiso 0.36(2) calc PR B 4
H4A3 H 0.3424 1.0231 0.5109 0.205 Uiso 0.36(2) calc PR B 4
C5A C 0.332(3) 1.229(4) 0.697(3) 0.095(15) Uani 0.36(2) d PDU B 4
H5A1 H 0.3911 1.1918 0.7490 0.115 Uiso 0.36(2) calc PR B 4
H5A2 H 0.3925 1.2614 0.6610 0.115 Uiso 0.36(2) calc PR B 4
C6A C 0.269(7) 1.337(3) 0.769(5) 0.110(8) Uani 0.36(2) d PD B 4
H6A1 H 0.3459 1.4016 0.8301 0.166 Uiso 0.36(2) calc PR B 4
H6A2 H 0.2107 1.3050 0.8049 0.166 Uiso 0.36(2) calc PR B 4
H6A3 H 0.2113 1.3741 0.7168 0.166 Uiso 0.36(2) calc PR B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 0 0
0 2 1
0 0 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 176.7(3) . . ?
C31 P1 C21 105.0(5) . . ?
C31 P1 C11A 119.5(10) . . ?
C21 P1 C11A 98.7(10) . . ?
C31 P1 C11B 101.4(6) . . ?
C21 P1 C11B 111.5(7) . . ?
C31 P1 Au1 110.3(3) . . ?
C21 P1 Au1 113.2(3) . . ?
C11A P1 Au1 109.6(11) . . ?
C11B P1 Au1 114.3(5) . . ?
C12A C11A C16A 111.5(14) . . ?
C12A C11A P1 108.0(17) . . ?
C16A C11A P1 120(2) . . ?
C12A C11A H11A 105.5 . . ?
C16A C11A H11A 105.5 . . ?
P1 C11A H11A 105.5 . . ?
C11A C12A C13A 112.0(14) . . ?
C11A C12A H12A 109.2 . . ?
C13A C12A H12A 109.2 . . ?
C11A C12A H12B 109.2 . . ?
C13A C12A H12B 109.2 . . ?
H12A C12A H12B 107.9 . . ?
C14A C13A C12A 112.2(15) . . ?
C14A C13A H13A 109.2 . . ?
C12A C13A H13A 109.2 . . ?
C14A C13A H13B 109.2 . . ?
C12A C13A H13B 109.2 . . ?
H13A C13A H13B 107.9 . . ?
C13A C14A C15A 112.1(14) . . ?
C13A C14A H14A 109.2 . . ?
C15A C14A H14A 109.2 . . ?
C13A C14A H14B 109.2 . . ?
C15A C14A H14B 109.2 . . ?
H14A C14A H14B 107.9 . . ?
C16A C15A C14A 111.3(14) . . ?
C16A C15A H15A 109.4 . . ?
C14A C15A H15A 109.4 . . ?
C16A C15A H15B 109.4 . . ?
C14A C15A H15B 109.4 . . ?
H15A C15A H15B 108.0 . . ?
C15A C16A C11A 111.3(14) . . ?
C15A C16A H16A 109.4 . . ?
C11A C16A H16A 109.4 . . ?
C15A C16A H16B 109.4 . . ?
C11A C16A H16B 109.4 . . ?
H16A C16A H16B 108.0 . . ?
C12B C11B C16B 112.1(11) . . ?
C12B C11B P1 111.9(10) . . ?
C16B C11B P1 117.3(11) . . ?
C12B C11B H11B 104.7 . . ?
C16B C11B H11B 104.7 . . ?
P1 C11B H11B 104.7 . . ?
C11B C12B C13B 114.2(11) . . ?
C11B C12B H12C 108.7 . . ?
C13B C12B H12C 108.7 . . ?
C11B C12B H12D 108.7 . . ?
C13B C12B H12D 108.7 . . ?
H12C C12B H12D 107.6 . . ?
C14B C13B C12B 111.5(12) . . ?
C14B C13B H13C 109.3 . . ?
C12B C13B H13C 109.3 . . ?
C14B C13B H13D 109.3 . . ?
C12B C13B H13D 109.3 . . ?
H13C C13B H13D 108.0 . . ?
C13B C14B C15B 111.7(12) . . ?
C13B C14B H14C 109.3 . . ?
C15B C14B H14C 109.3 . . ?
C13B C14B H14D 109.3 . . ?
C15B C14B H14D 109.3 . . ?
H14C C14B H14D 107.9 . . ?
C16B C15B C14B 113.1(12) . . ?
C16B C15B H15C 109.0 . . ?
C14B C15B H15C 109.0 . . ?
C16B C15B H15D 109.0 . . ?
C14B C15B H15D 109.0 . . ?
H15C C15B H15D 107.8 . . ?
C15B C16B C11B 114.8(11) . . ?
C15B C16B H16C 108.6 . . ?
C11B C16B H16C 108.6 . . ?
C15B C16B H16D 108.6 . . ?
C11B C16B H16D 108.6 . . ?
H16C C16B H16D 107.5 . . ?
C26 C21 C22 109.8(10) . . ?
C26 C21 P1 110.9(7) . . ?
C22 C21 P1 112.0(8) . . ?
C26 C21 H21 108.0 . . ?
C22 C21 H21 108.0 . . ?
P1 C21 H21 108.0 . . ?
C21 C22 C23 110.7(10) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 111.7(10) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 111.9(11) . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C24 C25 C26 113.3(12) . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 C21 110.4(10) . . ?
C25 C26 H26A 109.6 . . ?
C21 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C21 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C36 C31 C32 111.0(9) . . ?
C36 C31 P1 112.4(9) . . ?
C32 C31 P1 115.3(8) . . ?
C36 C31 H31 105.8 . . ?
C32 C31 H31 105.8 . . ?
P1 C31 H31 105.8 . . ?
C33 C32 C31 110.9(10) . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.0 . . ?
C34 C33 C32 112.4(11) . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C33 C34 C35 113.5(11) . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 C36 109.8(10) . . ?
C34 C35 H35A 109.7 . . ?
C36 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
C36 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C31 C36 C35 110.1(11) . . ?
C31 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C31 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
C2 C1 Au1 173(5) . . ?
C1 C2 C3 177(7) . . ?
O1 C3 C2 109(4) . . ?
O1 C3 C5 106.1(16) . . ?
C2 C3 C5 115(3) . . ?
O1 C3 C4 111.1(17) . . ?
C2 C3 C4 108(2) . . ?
C5 C3 C4 107.9(12) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C3 112.6(14) . . ?
C6 C5 H5A 109.1 . . ?
C3 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C3 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2A C3A C4A 124(3) . . ?
C2A C3A C5A 106(6) . . ?
C4A C3A C5A 107.4(14) . . ?
C3A C4A H4A1 109.5 . . ?
C3A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C3A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C6A C5A C3A 109.8(15) . . ?
C6A C5A H5A1 109.7 . . ?
C3A C5A H5A1 109.7 . . ?
C6A C5A H5A2 109.7 . . ?
C3A C5A H5A2 109.7 . . ?
H5A1 C5A H5A2 108.2 . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
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 C1 2.005(8) . ?
Au1 P1 2.274(3) . ?
P1 C31 1.842(11) . ?
P1 C21 1.845(11) . ?
P1 C11A 1.848(10) . ?
P1 C11B 1.858(8) . ?
C11A C12A 1.505(11) . ?
C11A C16A 1.509(11) . ?
C11A H11A 0.98 . ?
C12A C13A 1.508(11) . ?
C12A H12A 0.97 . ?
C12A H12B 0.97 . ?
C13A C14A 1.502(11) . ?
C13A H13A 0.97 . ?
C13A H13B 0.97 . ?
C14A C15A 1.506(11) . ?
C14A H14A 0.97 . ?
C14A H14B 0.97 . ?
C15A C16A 1.506(11) . ?
C15A H15A 0.97 . ?
C15A H15B 0.97 . ?
C16A H16A 0.97 . ?
C16A H16B 0.97 . ?
C11B C12B 1.500(10) . ?
C11B C16B 1.506(10) . ?
C11B H11B 0.98 . ?
C12B C13B 1.506(11) . ?
C12B H12C 0.97 . ?
C12B H12D 0.97 . ?
C13B C14B 1.500(11) . ?
C13B H13C 0.97 . ?
C13B H13D 0.97 . ?
C14B C15B 1.504(11) . ?
C14B H14C 0.97 . ?
C14B H14D 0.97 . ?
C15B C16B 1.497(11) . ?
C15B H15C 0.97 . ?
C15B H15D 0.97 . ?
C16B H16C 0.97 . ?
C16B H16D 0.97 . ?
C21 C26 1.531(15) . ?
C21 C22 1.533(14) . ?
C21 H21 0.98 . ?
C22 C23 1.533(17) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 C24 1.440(17) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 C25 1.505(17) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C26 1.530(16) . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C31 C36 1.505(16) . ?
C31 C32 1.534(14) . ?
C31 H31 0.98 . ?
C32 C33 1.485(15) . ?
C32 H32A 0.97 . ?
C32 H32B 0.97 . ?
C33 C34 1.468(17) . ?
C33 H33A 0.97 . ?
C33 H33B 0.97 . ?
C34 C35 1.504(16) . ?
C34 H34A 0.97 . ?
C34 H34B 0.97 . ?
C35 C36 1.549(16) . ?
C35 H35A 0.97 . ?
C35 H35B 0.97 . ?
C36 H36A 0.97 . ?
C36 H36B 0.97 . ?
O1 C3 1.441(12) . ?
O1 H1 0.82 . ?
C1 C2 1.199(5) . ?
C2 C3 1.467(12) . ?
C3 C5 1.514(13) . ?
C3 C4 1.534(14) . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 C6 1.476(14) . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C2A C3A 1.484(14) . ?
C3A C4A 1.530(15) . ?
C3A C5A 1.530(15) . ?
C4A H4A1 0.96 . ?
C4A H4A2 0.96 . ?
C4A H4A3 0.96 . ?
C5A C6A 1.510(15) . ?
C5A H5A1 0.97 . ?
C5A H5A2 0.97 . ?
C6A H6A1 0.96 . ?
C6A H6A2 0.96 . ?
C6A H6A3 0.96 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 P1 C11A C12A 67(2) . . . . ?
C21 P1 C11A C12A 179(2) . . . . ?
C11B P1 C11A C12A 46(3) . . . . ?
Au1 P1 C11A C12A -62(2) . . . . ?
C31 P1 C11A C16A -62(3) . . . . ?
C21 P1 C11A C16A 50(2) . . . . ?
C11B P1 C11A C16A -83(4) . . . . ?
Au1 P1 C11A C16A 169(2) . . . . ?
C16A C11A C12A C13A -54(3) . . . . ?
P1 C11A C12A C13A 173(2) . . . . ?
C11A C12A C13A C14A 52(3) . . . . ?
C12A C13A C14A C15A -53(3) . . . . ?
C13A C14A C15A C16A 54(3) . . . . ?
C14A C15A C16A C11A -56(3) . . . . ?
C12A C11A C16A C15A 56(3) . . . . ?
P1 C11A C16A C15A -177(2) . . . . ?
C31 P1 C11B C12B 141.8(13) . . . . ?
C21 P1 C11B C12B -106.9(14) . . . . ?
C11A P1 C11B C12B -57(4) . . . . ?
Au1 P1 C11B C12B 23.1(15) . . . . ?
C31 P1 C11B C16B -86.6(15) . . . . ?
C21 P1 C11B C16B 24.8(16) . . . . ?
C11A P1 C11B C16B 75(5) . . . . ?
Au1 P1 C11B C16B 154.8(13) . . . . ?
C16B C11B C12B C13B 48(2) . . . . ?
P1 C11B C12B C13B -177.7(15) . . . . ?
C11B C12B C13B C14B -53(3) . . . . ?
C12B C13B C14B C15B 54(3) . . . . ?
C13B C14B C15B C16B -52(2) . . . . ?
C14B C15B C16B C11B 48(3) . . . . ?
C12B C11B C16B C15B -46(3) . . . . ?
P1 C11B C16B C15B -177.1(15) . . . . ?
C31 P1 C21 C26 -53.7(8) . . . . ?
C11A P1 C21 C26 -177.5(12) . . . . ?
C11B P1 C21 C26 -162.8(8) . . . . ?
Au1 P1 C21 C26 66.7(8) . . . . ?
C31 P1 C21 C22 -176.8(8) . . . . ?
C11A P1 C21 C22 59.3(13) . . . . ?
C11B P1 C21 C22 74.1(9) . . . . ?
Au1 P1 C21 C22 -56.4(9) . . . . ?
C26 C21 C22 C23 56.3(12) . . . . ?
P1 C21 C22 C23 -179.9(8) . . . . ?
C21 C22 C23 C24 -58.3(14) . . . . ?
C22 C23 C24 C25 56.0(14) . . . . ?
C23 C24 C25 C26 -54.1(15) . . . . ?
C24 C25 C26 C21 52.5(14) . . . . ?
C22 C21 C26 C25 -53.4(12) . . . . ?
P1 C21 C26 C25 -177.8(8) . . . . ?
C21 P1 C31 C36 176.8(8) . . . . ?
C11A P1 C31 C36 -73.8(14) . . . . ?
C11B P1 C31 C36 -66.9(10) . . . . ?
Au1 P1 C31 C36 54.5(8) . . . . ?
C21 P1 C31 C32 -54.7(9) . . . . ?
C11A P1 C31 C32 54.7(15) . . . . ?
C11B P1 C31 C32 61.5(10) . . . . ?
Au1 P1 C31 C32 -177.0(8) . . . . ?
C36 C31 C32 C33 -56.1(14) . . . . ?
P1 C31 C32 C33 174.8(9) . . . . ?
C31 C32 C33 C34 54.4(14) . . . . ?
C32 C33 C34 C35 -55.2(14) . . . . ?
C33 C34 C35 C36 54.6(15) . . . . ?
C32 C31 C36 C35 56.4(13) . . . . ?
P1 C31 C36 C35 -172.9(8) . . . . ?
C34 C35 C36 C31 -55.1(14) . . . . ?
O1 C3 C5 C6 -69(3) . . . . ?
C2 C3 C5 C6 52(5) . . . . ?
C4 C3 C5 C6 172(2) . . . . ?
C2A C3A C5A C6A -79(7) . . . . ?
C4A C3A C5A C6A 147(4) . . . . ?
