#------------------------------------------------------------------------------
#$Date: 2021-10-29 01:28:10 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565053.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_1565053
loop_
_publ_author_name
'Beucher, Helene'
'Schoergenhumer, Johannes'
'Merino, Estíbaliz'
'Nevado, Cristina'
_publ_section_title
;
 Chelation-Assisted C-C Bond Activation of Biphenylene by Gold(I) Halides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03814A
_journal_year                    2021
_chemical_formula_moiety         'C33 H38 Au Cl2 P, C H Cl3'
_chemical_formula_sum            'C34 H39 Au Cl5 P'
_chemical_formula_weight         852.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-25 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.0719(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.92305(9)
_cell_length_b                   19.50021(19)
_cell_length_c                   17.0450(2)
_cell_measurement_reflns_used    25434
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      32.0100
_cell_measurement_theta_min      2.9380
_cell_volume                     3265.56(6)
_computing_cell_refinement
'CrysAlisPro, Version 1.171.38.46 (Rigaku Oxford Diffraction, 2017)'
_computing_data_collection
'CrysAlisPro, Version 1.171.38.46 (Rigaku Oxford Diffraction, 2017)'
_computing_data_reduction
'CrysAlisPro, Version 1.171.38.46 (Rigaku Oxford Diffraction, 2017)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2018 and PLATON (Spek, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            'Atlas CCD area detector on \k goniostat'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle κ-geometry diffractometer'
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.630
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray source'
_exptl_absorpt_coefficient_mu    4.987
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model 
plus an empirical absorption correction using spherical harmonics, 
implemented in the SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       prism
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.847
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0164P)²+4.8149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6856
_reflns_number_total             7471
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03814a2.cif
_cod_data_source_block           NV1803
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565053
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.865
_oxdiff_exptl_absorpt_empirical_full_max 1.189
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.41308(2) 0.43044(2) 0.14139(2) 0.02117(3) Uani 1 1 d . . . . .
P1 P 0.55696(6) 0.50806(3) 0.20404(4) 0.01815(12) Uani 1 1 d . . . . .
Cl1 Cl 0.27669(7) 0.34940(4) 0.07245(5) 0.03480(16) Uani 1 1 d . . . . .
Cl2 Cl 0.12890(8) 0.60589(5) 0.58538(5) 0.0456(2) Uani 1 1 d . . . . .
C1 C 0.5821(2) 0.50078(14) 0.31333(14) 0.0231(5) Uani 1 1 d . . . . .
H11 H 0.651522 0.464852 0.328202 0.028 Uiso 1 1 calc R U . . .
H12 H 0.621219 0.544638 0.335184 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4611(2) 0.48449(13) 0.35440(14) 0.0206(5) Uani 1 1 d . . . . .
C3 C 0.4142(2) 0.52837(13) 0.40765(15) 0.0222(5) Uani 1 1 d . . . . .
C4 C 0.4253(3) 0.59828(14) 0.44674(15) 0.0263(5) Uani 1 1 d . . . . .
C5 C 0.4854(3) 0.66122(16) 0.45337(18) 0.0356(7) Uani 1 1 d . . . . .
H5 H 0.558377 0.672767 0.425205 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4336(3) 0.70818(16) 0.50426(19) 0.0419(8) Uani 1 1 d . . . . .
H6 H 0.472832 0.752626 0.510552 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3273(3) 0.69176(17) 0.54541(18) 0.0407(8) Uani 1 1 d . . . . .
H7 H 0.295170 0.724799 0.579301 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2669(3) 0.62675(16) 0.53747(16) 0.0330(6) Uani 1 1 d . . . . .
C9 C 0.3161(3) 0.58089(14) 0.48846(15) 0.0274(6) Uani 1 1 d . . . . .
C10 C 0.3046(3) 0.51142(14) 0.44951(15) 0.0259(5) Uani 1 1 d . . . . .
C11 C 0.2381(3) 0.45040(15) 0.44073(17) 0.0312(6) Uani 1 1 d . . . . .
H111 H 0.164669 0.439358 0.468726 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2862(3) 0.40482(15) 0.38707(17) 0.0321(6) Uani 1 1 d . . . . .
H121 H 0.243944 0.361206 0.378734 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3925(3) 0.42092(14) 0.34599(16) 0.0268(6) Uani 1 1 d . . . . .
H13 H 0.420513 0.387881 0.310648 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4928(2) 0.59652(13) 0.17915(14) 0.0204(5) Uani 1 1 d . . . . .
C15 C 0.4395(3) 0.60150(13) 0.08962(15) 0.0236(5) Uani 1 1 d . . . . .
H151 H 0.515304 0.593604 0.058619 0.028 Uiso 1 1 calc R U . . .
H152 H 0.369669 0.565772 0.074847 0.028 Uiso 1 1 calc R U . . .
C16 C 0.3777(3) 0.67254(14) 0.07026(16) 0.0277(6) Uani 1 1 d . . . . .
H16 H 0.345328 0.675460 0.012089 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2572(3) 0.68374(14) 0.11562(18) 0.0312(6) Uani 1 1 d . . . . .
H171 H 0.216306 0.729368 0.102594 0.037 Uiso 1 1 calc R U . . .
H172 H 0.186737 0.648428 0.100215 0.037 Uiso 1 1 calc R U . . .
C18 C 0.3069(3) 0.67916(14) 0.20433(17) 0.0307(6) Uani 1 1 d . . . . .
H18 H 0.228208 0.686077 0.234264 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3703(3) 0.60846(13) 0.22466(16) 0.0254(5) Uani 1 1 d . . . . .
H191 H 0.301113 0.572340 0.210312 0.030 Uiso 1 1 calc R U . . .
H192 H 0.401054 0.605549 0.282384 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5992(3) 0.65338(13) 0.20202(16) 0.0252(5) Uani 1 1 d . . . . .
H201 H 0.633198 0.650683 0.259391 0.030 Uiso 1 1 calc R U . . .
H202 H 0.677374 0.646931 0.172514 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5341(3) 0.72409(14) 0.18230(17) 0.0310(6) Uani 1 1 d . . . . .
H21 H 0.603593 0.760649 0.197328 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4852(3) 0.72807(14) 0.09319(18) 0.0320(6) Uani 1 1 d . . . . .
H221 H 0.563010 0.721200 0.063501 0.038 Uiso 1 1 calc R U . . .
H222 H 0.445673 0.773870 0.079527 0.038 Uiso 1 1 calc R U . . .
C23 C 0.4145(3) 0.73464(14) 0.22862(18) 0.0346(7) Uani 1 1 d . . . . .
H231 H 0.374353 0.780647 0.217126 0.041 Uiso 1 1 calc R U . . .
H232 H 0.446515 0.731643 0.286199 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7326(2) 0.49180(13) 0.17974(14) 0.0198(5) Uani 1 1 d . . . . .
C25 C 0.7416(2) 0.51447(14) 0.09397(15) 0.0238(5) Uani 1 1 d . . . . .
H251 H 0.669541 0.491417 0.057212 0.029 Uiso 1 1 calc R U . . .
H252 H 0.727192 0.564615 0.089040 0.029 Uiso 1 1 calc R U . . .
C26 C 0.8822(3) 0.49588(15) 0.07185(16) 0.0299(6) Uani 1 1 d . . . . .
H26 H 0.887388 0.511136 0.016346 0.036 Uiso 1 1 calc R U . . .
C27 C 0.9045(3) 0.41846(15) 0.07782(17) 0.0317(6) Uani 1 1 d . . . . .
H271 H 0.994726 0.406766 0.063106 0.038 Uiso 1 1 calc R U . . .
H272 H 0.834011 0.394641 0.040734 0.038 Uiso 1 1 calc R U . . .
C28 C 0.8966(3) 0.39501(15) 0.16276(17) 0.0293(6) Uani 1 1 d . . . . .
H28 H 0.910464 0.344258 0.166590 0.035 Uiso 1 1 calc R U . . .
C29 C 0.7563(3) 0.41317(14) 0.18524(16) 0.0251(5) Uani 1 1 d . . . . .
H291 H 0.750753 0.397427 0.239912 0.030 Uiso 1 1 calc R U . . .
H292 H 0.684454 0.389395 0.149050 0.030 Uiso 1 1 calc R U . . .
C30 C 0.8465(2) 0.52718(15) 0.23671(16) 0.0262(6) Uani 1 1 d . . . . .
H301 H 0.833864 0.577524 0.234070 0.031 Uiso 1 1 calc R U . . .
H302 H 0.841907 0.512248 0.291778 0.031 Uiso 1 1 calc R U . . .
C31 C 0.9865(3) 0.50840(16) 0.21348(17) 0.0318(6) Uani 1 1 d . . . . .
H31 H 1.059487 0.531973 0.250162 0.038 Uiso 1 1 calc R U . . .
C32 C 0.9926(3) 0.53229(16) 0.12843(18) 0.0349(7) Uani 1 1 d . . . . .
H321 H 0.978744 0.582528 0.124704 0.042 Uiso 1 1 calc R U . . .
H322 H 1.083265 0.521730 0.113526 0.042 Uiso 1 1 calc R U . . .
C33 C 1.0083(3) 0.43108(16) 0.21924(17) 0.0334(7) Uani 1 1 d . . . . .
H331 H 1.005227 0.415610 0.274275 0.040 Uiso 1 1 calc R U . . .
H332 H 1.098806 0.419304 0.204890 0.040 Uiso 1 1 calc R U . . .
Cl3 Cl -0.05268(10) 0.75029(5) 0.24635(6) 0.0558(2) Uani 1 1 d . . . . .
Cl4 Cl 0.06163(11) 0.65098(6) 0.36211(6) 0.0609(3) Uani 1 1 d . . . . .
Cl5 Cl -0.18101(10) 0.72528(6) 0.38465(6) 0.0647(3) Uani 1 1 d . . . . .
C34 C -0.0251(3) 0.72906(17) 0.34794(19) 0.0399(7) Uani 1 1 d . . . . .
H34 H 0.031964 0.765702 0.377138 0.048 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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0603
0 1 0 0.0672
0 0 -1 0.0590
0 0 1 0.0775
5 -2 -2 0.1040
-5 2 2 0.0860
3 -3 5 0.0688
1 0 5 0.0889
4 -3 -5 0.1197
3 5 0 0.1142
4 5 -5 0.0771
-1 -2 -5 0.0985
-4 1 5 0.0848
-5 1 -4 0.1142
-4 5 2 0.0865
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
P1 Au1 Cl1 176.32(2) . . ?
C1 P1 C14 107.06(12) . . ?
C1 P1 C24 102.20(11) . . ?
C14 P1 C24 113.85(11) . . ?
C1 P1 Au1 114.46(9) . . ?
C14 P1 Au1 109.94(8) . . ?
C24 P1 Au1 109.25(8) . . ?
C2 C1 P1 118.71(17) . . ?
C2 C1 H11 107.6 . . ?
P1 C1 H11 107.6 . . ?
C2 C1 H12 107.6 . . ?
P1 C1 H12 107.6 . . ?
H11 C1 H12 107.1 . . ?
C3 C2 C13 114.2(2) . . ?
C3 C2 C1 122.8(2) . . ?
C13 C2 C1 122.9(2) . . ?
C2 C3 C10 122.7(2) . . ?
C2 C3 C4 147.1(2) . . ?
C10 C3 C4 90.1(2) . . ?
C5 C4 C9 122.0(3) . . ?
C5 C4 C3 148.4(3) . . ?
C9 C4 C3 89.5(2) . . ?
C4 C5 C6 116.3(3) . . ?
C4 C5 H5 121.8 . . ?
C6 C5 H5 121.8 . . ?
C7 C6 C5 122.2(3) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 117.9(3) . . ?
C9 C8 Cl2 120.6(3) . . ?
C7 C8 Cl2 121.4(2) . . ?
C8 C9 C4 121.1(3) . . ?
C8 C9 C10 148.3(3) . . ?
C4 C9 C10 90.6(2) . . ?
C11 C10 C3 122.8(2) . . ?
C11 C10 C9 147.4(3) . . ?
C3 C10 C9 89.8(2) . . ?
C10 C11 C12 114.9(2) . . ?
C10 C11 H111 122.5 . . ?
C12 C11 H111 122.5 . . ?
C13 C12 C11 122.6(3) . . ?
C13 C12 H121 118.7 . . ?
C11 C12 H121 118.7 . . ?
C12 C13 C2 122.7(3) . . ?
C12 C13 H13 118.7 . . ?
C2 C13 H13 118.7 . . ?
C20 C14 C15 109.3(2) . . ?
C20 C14 C19 108.8(2) . . ?
C15 C14 C19 107.5(2) . . ?
C20 C14 P1 114.02(17) . . ?
C15 C14 P1 109.92(17) . . ?
C19 C14 P1 106.97(16) . . ?
C16 C15 C14 109.9(2) . . ?
C16 C15 H151 109.7 . . ?
C14 C15 H151 109.7 . . ?
C16 C15 H152 109.7 . . ?
C14 C15 H152 109.7 . . ?
H151 C15 H152 108.2 . . ?
C17 C16 C22 109.7(2) . . ?
C17 C16 C15 109.8(2) . . ?
C22 C16 C15 109.9(2) . . ?
C17 C16 H16 109.2 . . ?
C22 C16 H16 109.2 . . ?
C15 C16 H16 109.2 . . ?
C18 C17 C16 109.0(2) . . ?
C18 C17 H171 109.9 . . ?
C16 C17 H171 109.9 . . ?
C18 C17 H172 109.9 . . ?
C16 C17 H172 109.9 . . ?
H171 C17 H172 108.3 . . ?
C17 C18 C19 110.0(2) . . ?
C17 C18 C23 110.0(2) . . ?
C19 C18 C23 108.9(2) . . ?
C17 C18 H18 109.3 . . ?
C19 C18 H18 109.3 . . ?
C23 C18 H18 109.3 . . ?
C18 C19 C14 110.3(2) . . ?
C18 C19 H191 109.6 . . ?
C14 C19 H191 109.6 . . ?
C18 C19 H192 109.6 . . ?
C14 C19 H192 109.6 . . ?
H191 C19 H192 108.1 . . ?
C21 C20 C14 109.7(2) . . ?
C21 C20 H201 109.7 . . ?
C14 C20 H201 109.7 . . ?
C21 C20 H202 109.7 . . ?
C14 C20 H202 109.7 . . ?
H201 C20 H202 108.2 . . ?
C23 C21 C22 110.2(2) . . ?
C23 C21 C20 109.9(2) . . ?
C22 C21 C20 109.1(2) . . ?
C23 C21 H21 109.2 . . ?
C22 C21 H21 109.2 . . ?
C20 C21 H21 109.2 . . ?
C21 C22 C16 109.3(2) . . ?
C21 C22 H221 109.8 . . ?
C16 C22 H221 109.8 . . ?
C21 C22 H222 109.8 . . ?
C16 C22 H222 109.8 . . ?
H221 C22 H222 108.3 . . ?
C21 C23 C18 109.1(2) . . ?
C21 C23 H231 109.9 . . ?
C18 C23 H231 109.9 . . ?
C21 C23 H232 109.9 . . ?
C18 C23 H232 109.9 . . ?
H231 C23 H232 108.3 . . ?
C25 C24 C30 109.4(2) . . ?
C25 C24 C29 108.2(2) . . ?
C30 C24 C29 108.2(2) . . ?
C25 C24 P1 109.92(16) . . ?
C30 C24 P1 114.00(16) . . ?
C29 C24 P1 106.97(16) . . ?
C26 C25 C24 109.9(2) . . ?
C26 C25 H251 109.7 . . ?
C24 C25 H251 109.7 . . ?
C26 C25 H252 109.7 . . ?
C24 C25 H252 109.7 . . ?
H251 C25 H252 108.2 . . ?
C27 C26 C32 109.4(2) . . ?
C27 C26 C25 110.1(2) . . ?
C32 C26 C25 109.3(2) . . ?
C27 C26 H26 109.3 . . ?
C32 C26 H26 109.3 . . ?
C25 C26 H26 109.3 . . ?
C26 C27 C28 109.4(2) . . ?
C26 C27 H271 109.8 . . ?
C28 C27 H271 109.8 . . ?
C26 C27 H272 109.8 . . ?
C28 C27 H272 109.8 . . ?
H271 C27 H272 108.2 . . ?
C27 C28 C33 109.2(2) . . ?
C27 C28 C29 109.6(2) . . ?
C33 C28 C29 109.8(2) . . ?
C27 C28 H28 109.4 . . ?
C33 C28 H28 109.4 . . ?
C29 C28 H28 109.4 . . ?
C28 C29 C24 110.4(2) . . ?
C28 C29 H291 109.6 . . ?
C24 C29 H291 109.6 . . ?
C28 C29 H292 109.6 . . ?
C24 C29 H292 109.6 . . ?
H291 C29 H292 108.1 . . ?
C31 C30 C24 109.8(2) . . ?
C31 C30 H301 109.7 . . ?
C24 C30 H301 109.7 . . ?
C31 C30 H302 109.7 . . ?
C24 C30 H302 109.7 . . ?
H301 C30 H302 108.2 . . ?
C33 C31 C32 109.7(2) . . ?
C33 C31 C30 110.1(2) . . ?
C32 C31 C30 109.2(2) . . ?
C33 C31 H31 109.3 . . ?
C32 C31 H31 109.3 . . ?
C30 C31 H31 109.3 . . ?
C26 C32 C31 109.6(2) . . ?
C26 C32 H321 109.8 . . ?
C31 C32 H321 109.8 . . ?
C26 C32 H322 109.8 . . ?
C31 C32 H322 109.8 . . ?
H321 C32 H322 108.2 . . ?
C31 C33 C28 109.2(2) . . ?
C31 C33 H331 109.8 . . ?
C28 C33 H331 109.8 . . ?
C31 C33 H332 109.8 . . ?
C28 C33 H332 109.8 . . ?
H331 C33 H332 108.3 . . ?
Cl4 C34 Cl5 110.90(18) . . ?
Cl4 C34 Cl3 110.19(18) . . ?
Cl5 C34 Cl3 109.76(17) . . ?
Cl4 C34 H34 108.6 . . ?
Cl5 C34 H34 108.6 . . ?
Cl3 C34 H34 108.6 . . ?
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 P1 2.2454(6) . ?
Au1 Cl1 2.2941(7) . ?
P1 C1 1.850(2) . ?
P1 C14 1.867(3) . ?
P1 C24 1.874(2) . ?
Cl2 C8 1.738(3) . ?
C1 C2 1.507(3) . ?
C1 H11 0.9900 . ?
C1 H12 0.9900 . ?
C2 C3 1.375(3) . ?
C2 C13 1.412(4) . ?
C3 C10 1.421(3) . ?
C3 C4 1.515(4) . ?
C4 C5 1.362(4) . ?
C4 C9 1.419(4) . ?
C5 C6 1.408(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.360(4) . ?
C9 C10 1.506(4) . ?
C10 C11 1.359(4) . ?
C11 C12 1.406(4) . ?
C11 H111 0.9500 . ?
C12 C13 1.381(4) . ?
C12 H121 0.9500 . ?
C13 H13 0.9500 . ?
C14 C20 1.543(3) . ?
C14 C15 1.546(3) . ?
C14 C19 1.549(3) . ?
C15 C16 1.532(4) . ?
C15 H151 0.9900 . ?
C15 H152 0.9900 . ?
C16 C17 1.528(4) . ?
C16 C22 1.532(4) . ?
C16 H16 1.0000 . ?
C17 C18 1.526(4) . ?
C17 H171 0.9900 . ?
C17 H172 0.9900 . ?
C18 C19 1.535(4) . ?
C18 C23 1.536(4) . ?
C18 H18 1.0000 . ?
C19 H191 0.9900 . ?
C19 H192 0.9900 . ?
C20 C21 1.540(4) . ?
C20 H201 0.9900 . ?
C20 H202 0.9900 . ?
C21 C23 1.529(4) . ?
C21 C22 1.530(4) . ?
C21 H21 1.0000 . ?
C22 H221 0.9900 . ?
C22 H222 0.9900 . ?
C23 H231 0.9900 . ?
C23 H232 0.9900 . ?
C24 C25 1.542(3) . ?
C24 C30 1.546(3) . ?
C24 C29 1.552(4) . ?
C25 C26 1.539(3) . ?
C25 H251 0.9900 . ?
C25 H252 0.9900 . ?
C26 C27 1.527(4) . ?
C26 C32 1.529(4) . ?
C26 H26 1.0000 . ?
C27 C28 1.531(4) . ?
C27 H271 0.9900 . ?
C27 H272 0.9900 . ?
C28 C33 1.533(4) . ?
C28 C29 1.537(3) . ?
C28 H28 1.0000 . ?
C29 H291 0.9900 . ?
C29 H292 0.9900 . ?
C30 C31 1.541(3) . ?
C30 H301 0.9900 . ?
C30 H302 0.9900 . ?
C31 C33 1.525(4) . ?
C31 C32 1.532(4) . ?
C31 H31 1.0000 . ?
C32 H321 0.9900 . ?
C32 H322 0.9900 . ?
C33 H331 0.9900 . ?
C33 H332 0.9900 . ?
Cl3 C34 1.764(3) . ?
Cl4 C34 1.749(3) . ?
Cl5 C34 1.750(3) . ?
C34 H34 1.0000 . ?
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
C14 P1 C1 C2 82.5(2) . . . . ?
C24 P1 C1 C2 -157.6(2) . . . . ?
Au1 P1 C1 C2 -39.6(2) . . . . ?
P1 C1 C2 C3 -118.0(2) . . . . ?
P1 C1 C2 C13 66.8(3) . . . . ?
C13 C2 C3 C10 -1.0(4) . . . . ?
C1 C2 C3 C10 -176.6(2) . . . . ?
C13 C2 C3 C4 -178.1(4) . . . . ?
C1 C2 C3 C4 6.4(6) . . . . ?
C2 C3 C4 C5 1.6(8) . . . . ?
C10 C3 C4 C5 -175.9(5) . . . . ?
C2 C3 C4 C9 177.7(4) . . . . ?
C10 C3 C4 C9 0.1(2) . . . . ?
C9 C4 C5 C6 0.2(4) . . . . ?
C3 C4 C5 C6 175.6(4) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C5 C6 C7 C8 -0.1(5) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C6 C7 C8 Cl2 -177.4(2) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
Cl2 C8 C9 C4 177.6(2) . . . . ?
C7 C8 C9 C10 -175.5(4) . . . . ?
Cl2 C8 C9 C10 2.0(6) . . . . ?
C5 C4 C9 C8 -0.2(4) . . . . ?
C3 C4 C9 C8 -177.8(3) . . . . ?
C5 C4 C9 C10 177.4(3) . . . . ?
C3 C4 C9 C10 -0.14(19) . . . . ?
C2 C3 C10 C11 0.5(4) . . . . ?
C4 C3 C10 C11 178.9(3) . . . . ?
C2 C3 C10 C9 -178.6(2) . . . . ?
C4 C3 C10 C9 -0.14(19) . . . . ?
C8 C9 C10 C11 -2.2(8) . . . . ?
C4 C9 C10 C11 -178.4(4) . . . . ?
C8 C9 C10 C3 176.4(4) . . . . ?
C4 C9 C10 C3 0.1(2) . . . . ?
C3 C10 C11 C12 0.2(4) . . . . ?
C9 C10 C11 C12 178.4(4) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C2 -0.2(4) . . . . ?
C3 C2 C13 C12 0.8(4) . . . . ?
C1 C2 C13 C12 176.4(2) . . . . ?
C1 P1 C14 C20 69.2(2) . . . . ?
C24 P1 C14 C20 -42.9(2) . . . . ?
Au1 P1 C14 C20 -165.87(16) . . . . ?
C1 P1 C14 C15 -167.58(16) . . . . ?
C24 P1 C14 C15 80.25(19) . . . . ?
Au1 P1 C14 C15 -42.69(18) . . . . ?
C1 P1 C14 C19 -51.12(19) . . . . ?
C24 P1 C14 C19 -163.28(16) . . . . ?
Au1 P1 C14 C19 73.77(17) . . . . ?
C20 C14 C15 C16 -58.1(3) . . . . ?
C19 C14 C15 C16 59.9(3) . . . . ?
P1 C14 C15 C16 176.04(17) . . . . ?
C14 C15 C16 C17 -61.5(3) . . . . ?
C14 C15 C16 C22 59.2(3) . . . . ?
C22 C16 C17 C18 -60.5(3) . . . . ?
C15 C16 C17 C18 60.3(3) . . . . ?
C16 C17 C18 C19 -59.5(3) . . . . ?
C16 C17 C18 C23 60.4(3) . . . . ?
C17 C18 C19 C14 60.1(3) . . . . ?
C23 C18 C19 C14 -60.5(3) . . . . ?
C20 C14 C19 C18 59.0(3) . . . . ?
C15 C14 C19 C18 -59.3(3) . . . . ?
P1 C14 C19 C18 -177.33(18) . . . . ?
C15 C14 C20 C21 58.9(3) . . . . ?
C19 C14 C20 C21 -58.2(3) . . . . ?
P1 C14 C20 C21 -177.56(18) . . . . ?
C14 C20 C21 C23 60.1(3) . . . . ?
C14 C20 C21 C22 -60.7(3) . . . . ?
C23 C21 C22 C16 -59.5(3) . . . . ?
C20 C21 C22 C16 61.2(3) . . . . ?
C17 C16 C22 C21 60.0(3) . . . . ?
C15 C16 C22 C21 -60.8(3) . . . . ?
C22 C21 C23 C18 59.1(3) . . . . ?
C20 C21 C23 C18 -61.2(3) . . . . ?
C17 C18 C23 C21 -59.6(3) . . . . ?
C19 C18 C23 C21 61.0(3) . . . . ?
C1 P1 C24 C25 -164.89(18) . . . . ?
C14 P1 C24 C25 -49.8(2) . . . . ?
Au1 P1 C24 C25 73.50(18) . . . . ?
C1 P1 C24 C30 -41.6(2) . . . . ?
C14 P1 C24 C30 73.5(2) . . . . ?
Au1 P1 C24 C30 -163.23(16) . . . . ?
C1 P1 C24 C29 77.88(18) . . . . ?
C14 P1 C24 C29 -167.05(16) . . . . ?
Au1 P1 C24 C29 -43.73(17) . . . . ?
C30 C24 C25 C26 58.6(3) . . . . ?
C29 C24 C25 C26 -59.1(3) . . . . ?
P1 C24 C25 C26 -175.54(18) . . . . ?
C24 C25 C26 C27 60.4(3) . . . . ?
C24 C25 C26 C32 -59.9(3) . . . . ?
C32 C26 C27 C28 60.3(3) . . . . ?
C25 C26 C27 C28 -59.9(3) . . . . ?
C26 C27 C28 C33 -60.7(3) . . . . ?
C26 C27 C28 C29 59.5(3) . . . . ?
C27 C28 C29 C24 -60.0(3) . . . . ?
C33 C28 C29 C24 59.9(3) . . . . ?
C25 C24 C29 C28 59.3(3) . . . . ?
C30 C24 C29 C28 -59.1(3) . . . . ?
P1 C24 C29 C28 177.71(18) . . . . ?
C25 C24 C30 C31 -58.6(3) . . . . ?
C29 C24 C30 C31 59.1(3) . . . . ?
P1 C24 C30 C31 177.90(19) . . . . ?
C24 C30 C31 C33 -60.7(3) . . . . ?
C24 C30 C31 C32 59.8(3) . . . . ?
C27 C26 C32 C31 -59.5(3) . . . . ?
C25 C26 C32 C31 61.2(3) . . . . ?
C33 C31 C32 C26 59.6(3) . . . . ?
C30 C31 C32 C26 -61.1(3) . . . . ?
C32 C31 C33 C28 -60.0(3) . . . . ?
C30 C31 C33 C28 60.2(3) . . . . ?
C27 C28 C33 C31 60.5(3) . . . . ?
C29 C28 C33 C31 -59.6(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0005 -1.0008 -0.0002 -0.0308 -0.0079 0.0177
-0.0005 1.0008 0.0002 0.0308 0.0079 -0.0177
0.0005 0.0008 -1.0000 -0.0203 -0.0028 -0.0367
-0.0005 -0.0008 1.0000 0.0203 0.0028 0.0367
5.0037 -1.9933 -1.9932 0.0020 -0.3662 -0.0111
-5.0037 1.9933 1.9932 -0.0020 0.3662 0.0111
3.0001 -3.0025 5.0040 0.0718 -0.2164 0.2526
0.9980 -0.0027 5.0016 0.1225 -0.0548 0.1887
4.0053 -2.9931 -4.9949 -0.1107 -0.3137 -0.1088
2.9985 5.0081 0.0054 0.2166 -0.1670 -0.0724
4.0013 5.0135 -4.9933 0.1358 -0.2501 -0.2504
-0.9970 -1.9990 -5.0020 -0.1842 0.0389 -0.1533
-4.0043 0.9914 4.9945 0.0491 0.2978 0.1442
-5.0003 0.9973 -4.0073 -0.1548 0.3412 -0.1913
-4.0048 4.9971 1.9952 0.1113 0.3211 -0.0367
