#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:28:21 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/51/4135117.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_4135117
loop_
_publ_author_name
'Daley, Ryan A.'
'Morrenzin, Aaron S.'
'Neufeldt, Sharon R.'
'Topczewski, Joseph J.'
_publ_section_title
;
 Gold Catalyzed Decarboxylative Cross-Coupling of Iodoarenes.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13210
_journal_page_last               13218
_journal_paper_doi               10.1021/jacs.0c06244
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C35 H48 Au F2 P'
_chemical_formula_sum            'C35 H48 Au F2 P'
_chemical_formula_weight         734.67
_chemical_name_common            tBuXphosAuC6H3F2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                98.128(2)
_cell_angle_beta                 93.544(2)
_cell_angle_gamma                102.231(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4563(4)
_cell_length_b                   10.1865(5)
_cell_length_c                   17.3631(8)
_cell_measurement_reflns_used    9120
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.61
_cell_volume                     1610.85(13)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX3 Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57163
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.523
_diffrn_reflns_theta_min         2.220
_diffrn_source                   micro
_exptl_absorpt_coefficient_mu    4.649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       Plates
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.746100
_exptl_transmission_factor_min   0.620400
_refine_diff_density_max         1.902
_refine_diff_density_min         -2.115
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         9792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0212P)²+1.7328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8864
_reflns_number_total             9792
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c06244_si_001.cif
_cod_data_source_block           mo_20018_0m_a
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4135117.cif.

 Adding full bibliography for 4135117.cif.
;
_cod_database_code               4135117
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.52018(2) 0.42658(2) 0.66136(2) 0.01565(3) Uani 1 1 d . . . . .
C1 C 0.3647(2) 0.2505(2) 0.62847(13) 0.0160(4) Uani 1 1 d . . . . .
P1 P 0.70219(6) 0.61884(6) 0.68211(3) 0.01374(11) Uani 1 1 d . . . . .
F1 F 0.17454(18) 0.35527(19) 0.66297(11) 0.0378(4) Uani 1 1 d . . . . .
F2 F 0.53837(17) 0.12571(18) 0.58914(10) 0.0329(4) Uani 1 1 d . . . . .
C2 C 0.2180(3) 0.2420(3) 0.63091(14) 0.0220(5) Uani 1 1 d . . . . .
C5 C 0.2945(3) 0.0113(3) 0.56516(15) 0.0253(5) Uani 1 1 d . . . . .
H5 H 0.323626 -0.068190 0.542636 0.030 Uiso 1 1 calc R U . . .
C3 C 0.1090(3) 0.1287(3) 0.60265(15) 0.0261(5) Uani 1 1 d . . . . .
H3 H 0.009618 0.130773 0.606065 0.031 Uiso 1 1 calc R U . . .
C4 C 0.1489(3) 0.0126(3) 0.56936(15) 0.0263(6) Uani 1 1 d . . . . .
H4 H 0.076422 -0.066888 0.549224 0.032 Uiso 1 1 calc R U . . .
C8 C 0.5226(3) 0.7123(3) 0.58079(16) 0.0270(6) Uani 1 1 d . . . . .
H8A H 0.487058 0.787446 0.562773 0.041 Uiso 1 1 calc R U . . .
H8B H 0.441444 0.648228 0.596995 0.041 Uiso 1 1 calc R U . . .
H8C H 0.565516 0.665292 0.538193 0.041 Uiso 1 1 calc R U . . .
C35 C 0.8365(3) 0.2166(3) 0.77412(18) 0.0304(6) Uani 1 1 d . . . . .
H35A H 0.777977 0.210215 0.724578 0.046 Uiso 1 1 calc R U . . .
H35B H 0.803771 0.134067 0.797013 0.046 Uiso 1 1 calc R U . . .
H35C H 0.939002 0.226155 0.764634 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5579(3) 0.2310(2) 0.84121(13) 0.0181(4) Uani 1 1 d . . . . .
H25 H 0.587454 0.147015 0.837501 0.022 Uiso 1 1 calc R U . . .
C34 C 0.8947(3) 0.3416(4) 0.91152(17) 0.0341(7) Uani 1 1 d . . . . .
H34A H 0.996417 0.337553 0.906528 0.051 Uiso 1 1 calc R U . . .
H34B H 0.845476 0.262523 0.933442 0.051 Uiso 1 1 calc R U . . .
H34C H 0.890647 0.425166 0.946206 0.051 Uiso 1 1 calc R U . . .
C7 C 0.6383(3) 0.7687(3) 0.65047(14) 0.0198(5) Uani 1 1 d . . . . .
C6 C 0.3961(3) 0.1297(3) 0.59485(14) 0.0205(5) Uani 1 1 d . . . . .
C9 C 0.5634(3) 0.8326(3) 0.71734(16) 0.0287(6) Uani 1 1 d . . . . .
H9A H 0.518728 0.902836 0.699625 0.043 Uiso 1 1 calc R U . . .
H9B H 0.635516 0.873547 0.761901 0.043 Uiso 1 1 calc R U . . .
H9C H 0.488277 0.762055 0.733185 0.043 Uiso 1 1 calc R U . . .
C10 C 0.7549(3) 0.8820(3) 0.62689(16) 0.0268(6) Uani 1 1 d . . . . .
H10A H 0.804381 0.843342 0.584242 0.040 Uiso 1 1 calc R U . . .
H10B H 0.825905 0.923150 0.671910 0.040 Uiso 1 1 calc R U . . .
H10C H 0.708817 0.951656 0.609508 0.040 Uiso 1 1 calc R U . . .
C11 C 0.8542(3) 0.5797(3) 0.62401(14) 0.0188(5) Uani 1 1 d . . . . .
C12 C 0.8763(3) 0.4404(3) 0.64017(16) 0.0270(6) Uani 1 1 d . . . . .
H12A H 0.783828 0.373120 0.628261 0.040 Uiso 1 1 calc R U . . .
H12B H 0.910751 0.447319 0.695306 0.040 Uiso 1 1 calc R U . . .
H12C H 0.948359 0.411987 0.607220 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8044(3) 0.5638(3) 0.53688(14) 0.0267(6) Uani 1 1 d . . . . .
H13A H 0.875658 0.529098 0.505915 0.040 Uiso 1 1 calc R U . . .
H13B H 0.795898 0.652370 0.523634 0.040 Uiso 1 1 calc R U . . .
H13C H 0.709710 0.499761 0.525352 0.040 Uiso 1 1 calc R U . . .
C14 C 1.0010(3) 0.6810(3) 0.64472(16) 0.0260(5) Uani 1 1 d . . . . .
H14A H 1.071745 0.653610 0.610466 0.039 Uiso 1 1 calc R U . . .
H14B H 1.035324 0.681931 0.699265 0.039 Uiso 1 1 calc R U . . .
H14C H 0.989796 0.772106 0.637676 0.039 Uiso 1 1 calc R U . . .
C16 C 0.8809(3) 0.7973(3) 0.80341(14) 0.0215(5) Uani 1 1 d . . . . .
H16 H 0.915494 0.843984 0.762266 0.026 Uiso 1 1 calc R U . . .
C15 C 0.7774(2) 0.6742(2) 0.78445(13) 0.0154(4) Uani 1 1 d . . . . .
C18 C 0.8865(3) 0.7864(3) 0.93981(14) 0.0260(6) Uani 1 1 d . . . . .
H18 H 0.922406 0.823944 0.992379 0.031 Uiso 1 1 calc R U . . .
C17 C 0.9348(3) 0.8537(3) 0.87927(15) 0.0256(5) Uani 1 1 d . . . . .
H17 H 1.004296 0.937788 0.889819 0.031 Uiso 1 1 calc R U . . .
C19 C 0.7853(3) 0.6639(3) 0.92296(14) 0.0233(5) Uani 1 1 d . . . . .
H19 H 0.753273 0.618017 0.964838 0.028 Uiso 1 1 calc R U . . .
C29 C 0.3927(4) 0.6452(3) 0.94838(16) 0.0314(6) Uani 1 1 d . . . . .
H29A H 0.365572 0.733479 0.956322 0.047 Uiso 1 1 calc R U . . .
H29B H 0.481799 0.650260 0.981687 0.047 Uiso 1 1 calc R U . . .
H29C H 0.314071 0.575335 0.962051 0.047 Uiso 1 1 calc R U . . .
C20 C 0.7280(2) 0.6049(2) 0.84630(13) 0.0155(4) Uani 1 1 d . . . . .
C31 C 0.2611(3) 0.0105(3) 0.78148(17) 0.0332(7) Uani 1 1 d . . . . .
H31A H 0.217056 0.057630 0.744270 0.050 Uiso 1 1 calc R U . . .
H31B H 0.191137 -0.071937 0.788395 0.050 Uiso 1 1 calc R U . . .
H31C H 0.348058 -0.014328 0.761387 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6167(3) 0.4731(2) 0.84021(13) 0.0160(4) Uani 1 1 d . . . . .
C30 C 0.3031(3) 0.1038(2) 0.85958(14) 0.0196(5) Uani 1 1 d . . . . .
H30 H 0.213307 0.132360 0.876220 0.024 Uiso 1 1 calc R U . . .
C22 C 0.4709(3) 0.4765(2) 0.85060(13) 0.0159(4) Uani 1 1 d . . . . .
C23 C 0.3726(3) 0.3552(2) 0.85544(13) 0.0176(4) Uani 1 1 d . . . . .
H23 H 0.273939 0.357406 0.861653 0.021 Uiso 1 1 calc R U . . .
C33 C 0.8189(3) 0.3410(3) 0.83069(15) 0.0208(5) Uani 1 1 d . . . . .
H33 H 0.869397 0.424127 0.810599 0.025 Uiso 1 1 calc R U . . .
C32 C 0.3539(4) 0.0291(4) 0.9221(2) 0.0464(9) Uani 1 1 d . . . . .
H32A H 0.275691 -0.047710 0.928394 0.070 Uiso 1 1 calc R U . . .
H32B H 0.379642 0.091544 0.971760 0.070 Uiso 1 1 calc R U . . .
H32C H 0.439207 -0.004625 0.906462 0.070 Uiso 1 1 calc R U . . .
C27 C 0.4185(3) 0.6084(2) 0.86256(14) 0.0187(4) Uani 1 1 d . . . . .
H27 H 0.497439 0.682232 0.849877 0.022 Uiso 1 1 calc R U . . .
C26 C 0.6606(3) 0.3489(2) 0.83615(13) 0.0174(4) Uani 1 1 d . . . . .
C24 C 0.4133(3) 0.2322(2) 0.85152(13) 0.0180(4) Uani 1 1 d . . . . .
C28 C 0.2814(3) 0.6032(3) 0.80936(17) 0.0277(6) Uani 1 1 d . . . . .
H28A H 0.297529 0.574687 0.754914 0.041 Uiso 1 1 calc R U . . .
H28B H 0.259174 0.693579 0.814959 0.041 Uiso 1 1 calc R U . . .
H28C H 0.199647 0.537928 0.824171 0.041 Uiso 1 1 calc R U . . .
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'
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 172.64(6) . . ?
C2 C1 C6 112.8(2) . . ?
C2 C1 Au1 124.00(19) . . ?
C6 C1 Au1 123.00(17) . . ?
C15 P1 C11 107.49(11) . . ?
C15 P1 C7 105.91(11) . . ?
C11 P1 C7 110.35(11) . . ?
C15 P1 Au1 114.52(8) . . ?
C11 P1 Au1 106.92(8) . . ?
C7 P1 Au1 111.59(8) . . ?
F1 C2 C1 117.8(2) . . ?
F1 C2 C3 116.4(2) . . ?
C1 C2 C3 125.8(3) . . ?
C6 C5 C4 117.8(3) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C4 C3 C2 118.0(2) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24 C25 C26 122.2(2) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C7 C8 107.4(2) . . ?
C9 C7 C10 108.1(2) . . ?
C8 C7 C10 108.6(2) . . ?
C9 C7 P1 108.34(16) . . ?
C8 C7 P1 107.26(18) . . ?
C10 C7 P1 116.78(18) . . ?
F2 C6 C5 116.4(2) . . ?
F2 C6 C1 118.1(2) . . ?
C5 C6 C1 125.4(2) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 111.1(2) . . ?
C13 C11 C12 107.2(2) . . ?
C14 C11 C12 107.2(2) . . ?
C13 C11 P1 108.58(17) . . ?
C14 C11 P1 115.58(18) . . ?
C12 C11 P1 106.74(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C16 C15 122.8(2) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C15 C20 118.0(2) . . ?
C16 C15 P1 118.27(17) . . ?
C20 C15 P1 123.53(17) . . ?
C17 C18 C19 119.3(2) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C16 C17 C18 119.3(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C18 C19 C20 122.5(2) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C20 C15 118.1(2) . . ?
C19 C20 C21 114.5(2) . . ?
C15 C20 C21 127.4(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C21 C22 119.6(2) . . ?
C26 C21 C20 120.3(2) . . ?
C22 C21 C20 119.3(2) . . ?
C31 C30 C24 111.1(2) . . ?
C31 C30 C32 111.3(3) . . ?
C24 C30 C32 112.7(2) . . ?
C31 C30 H30 107.1 . . ?
C24 C30 H30 107.1 . . ?
C32 C30 H30 107.1 . . ?
C23 C22 C21 118.9(2) . . ?
C23 C22 C27 118.5(2) . . ?
C21 C22 C27 122.5(2) . . ?
C24 C23 C22 122.5(2) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C26 C33 C34 111.1(2) . . ?
C26 C33 C35 113.0(2) . . ?
C34 C33 C35 109.7(2) . . ?
C26 C33 H33 107.6 . . ?
C34 C33 H33 107.6 . . ?
C35 C33 H33 107.6 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C22 C27 C29 110.02(19) . . ?
C22 C27 C28 112.9(2) . . ?
C29 C27 C28 110.3(2) . . ?
C22 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C25 C26 C21 119.1(2) . . ?
C25 C26 C33 119.1(2) . . ?
C21 C26 C33 121.8(2) . . ?
C23 C24 C25 117.8(2) . . ?
C23 C24 C30 120.4(2) . . ?
C25 C24 C30 121.8(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 2.048(2) . ?
Au1 P1 2.2855(6) . ?
C1 C2 1.376(3) . ?
C1 C6 1.385(3) . ?
P1 C15 1.836(2) . ?
P1 C11 1.884(2) . ?
P1 C7 1.893(2) . ?
F1 C2 1.363(3) . ?
F2 C6 1.364(3) . ?
C2 C3 1.382(4) . ?
C5 C6 1.384(4) . ?
C5 C4 1.386(4) . ?
C5 H5 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C8 C7 1.538(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C35 C33 1.535(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C25 C24 1.392(3) . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C34 C33 1.534(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C7 C9 1.535(4) . ?
C7 C10 1.538(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.532(3) . ?
C11 C14 1.532(3) . ?
C11 C12 1.538(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C17 1.380(3) . ?
C16 C15 1.401(3) . ?
C16 H16 0.9500 . ?
C15 C20 1.416(3) . ?
C18 C17 1.383(4) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.405(3) . ?
C19 H19 0.9500 . ?
C29 C27 1.532(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C20 C21 1.506(3) . ?
C31 C30 1.519(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C21 C26 1.407(3) . ?
C21 C22 1.409(3) . ?
C30 C24 1.520(3) . ?
C30 C32 1.521(4) . ?
C30 H30 1.0000 . ?
C22 C23 1.396(3) . ?
C22 C27 1.520(3) . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C33 C26 1.524(3) . ?
C33 H33 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C27 C28 1.532(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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
C6 C1 C2 F1 179.9(2) . . . . ?
Au1 C1 C2 F1 -5.4(3) . . . . ?
C6 C1 C2 C3 -1.0(4) . . . . ?
Au1 C1 C2 C3 173.6(2) . . . . ?
F1 C2 C3 C4 179.6(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C6 C5 C4 C3 -0.4(4) . . . . ?
C15 P1 C7 C9 -41.5(2) . . . . ?
C11 P1 C7 C9 -157.55(18) . . . . ?
Au1 P1 C7 C9 83.73(19) . . . . ?
C15 P1 C7 C8 -157.21(17) . . . . ?
C11 P1 C7 C8 86.75(19) . . . . ?
Au1 P1 C7 C8 -31.98(18) . . . . ?
C15 P1 C7 C10 80.7(2) . . . . ?
C11 P1 C7 C10 -35.3(2) . . . . ?
Au1 P1 C7 C10 -154.02(17) . . . . ?
C4 C5 C6 F2 -179.3(2) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C2 C1 C6 F2 180.0(2) . . . . ?
Au1 C1 C6 F2 5.2(3) . . . . ?
C2 C1 C6 C5 0.9(4) . . . . ?
Au1 C1 C6 C5 -173.84(19) . . . . ?
C15 P1 C11 C13 -167.71(18) . . . . ?
C7 P1 C11 C13 -52.7(2) . . . . ?
Au1 P1 C11 C13 68.88(18) . . . . ?
C15 P1 C11 C14 -42.1(2) . . . . ?
C7 P1 C11 C14 72.9(2) . . . . ?
Au1 P1 C11 C14 -165.53(16) . . . . ?
C15 P1 C11 C12 77.02(19) . . . . ?
C7 P1 C11 C12 -167.93(17) . . . . ?
Au1 P1 C11 C12 -46.39(18) . . . . ?
C17 C16 C15 C20 -0.7(4) . . . . ?
C17 C16 C15 P1 174.3(2) . . . . ?
C11 P1 C15 C16 66.6(2) . . . . ?
C7 P1 C15 C16 -51.4(2) . . . . ?
Au1 P1 C15 C16 -174.77(17) . . . . ?
C11 P1 C15 C20 -118.7(2) . . . . ?
C7 P1 C15 C20 123.3(2) . . . . ?
Au1 P1 C15 C20 -0.1(2) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C19 C18 C17 C16 0.1(4) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C19 C20 C15 0.3(4) . . . . ?
C18 C19 C20 C21 -178.6(3) . . . . ?
C16 C15 C20 C19 0.3(4) . . . . ?
P1 C15 C20 C19 -174.5(2) . . . . ?
C16 C15 C20 C21 179.1(2) . . . . ?
P1 C15 C20 C21 4.4(4) . . . . ?
C19 C20 C21 C26 -86.7(3) . . . . ?
C15 C20 C21 C26 94.4(3) . . . . ?
C19 C20 C21 C22 83.6(3) . . . . ?
C15 C20 C21 C22 -95.2(3) . . . . ?
C26 C21 C22 C23 -1.0(3) . . . . ?
C20 C21 C22 C23 -171.4(2) . . . . ?
C26 C21 C22 C27 174.6(2) . . . . ?
C20 C21 C22 C27 4.1(3) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C27 C22 C23 C24 -174.8(2) . . . . ?
C23 C22 C27 C29 70.4(3) . . . . ?
C21 C22 C27 C29 -105.1(3) . . . . ?
C23 C22 C27 C28 -53.3(3) . . . . ?
C21 C22 C27 C28 131.2(2) . . . . ?
C24 C25 C26 C21 -1.1(3) . . . . ?
C24 C25 C26 C33 175.7(2) . . . . ?
C22 C21 C26 C25 1.1(3) . . . . ?
C20 C21 C26 C25 171.4(2) . . . . ?
C22 C21 C26 C33 -175.6(2) . . . . ?
C20 C21 C26 C33 -5.3(3) . . . . ?
C34 C33 C26 C25 -80.3(3) . . . . ?
C35 C33 C26 C25 43.5(3) . . . . ?
C34 C33 C26 C21 96.4(3) . . . . ?
C35 C33 C26 C21 -139.8(2) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C22 C23 C24 C30 178.1(2) . . . . ?
C26 C25 C24 C23 1.1(3) . . . . ?
C26 C25 C24 C30 -178.0(2) . . . . ?
C31 C30 C24 C23 107.3(3) . . . . ?
C32 C30 C24 C23 -127.0(3) . . . . ?
C31 C30 C24 C25 -73.7(3) . . . . ?
C32 C30 C24 C25 52.0(3) . . . . ?
