#------------------------------------------------------------------------------
#$Date: 2021-10-29 01:28:10 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565051.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_1565051
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 Cl I P'
_chemical_formula_sum            'C33 H38 Au Cl I P'
_chemical_formula_weight         824.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_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                 105.8748(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.0368(5)
_cell_length_b                   9.95226(15)
_cell_length_c                   19.0362(3)
_cell_measurement_reflns_used    31573
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      32.5270
_cell_measurement_theta_min      2.2360
_cell_volume                     5838.00(16)
_computing_cell_refinement
'CrysAlisPro, Version 1.171.40.82a (Rigaku Oxford Diffraction, 2020)'
_computing_data_collection
'CrysAlisPro, Version 1.171.40.82a (Rigaku Oxford Diffraction, 2020)'
_computing_data_reduction
'CrysAlisPro, Version 1.171.40.82a (Rigaku Oxford Diffraction, 2020)'
_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                 'hybrid pixel area detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type
'Pilatus 200K hybrid pixel area detector on \k goniostat'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device       'four-circle κ-geometry diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction XtaLAB Synergy, 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  0.0269
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47339
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.342
_diffrn_reflns_theta_min         2.150
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray source'
_exptl_absorpt_coefficient_mu    6.265
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.409
_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 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_description       prism
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.258
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         9568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0168
_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)+(0.0138P)²+7.2001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8588
_reflns_number_total             9568
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03814a2.cif
_cod_data_source_block           NV2006
_cod_original_cell_volume        5837.99(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565051
_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 0.823
_oxdiff_exptl_absorpt_empirical_full_max 1.302
_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.37583(2) 0.43926(2) 0.43816(2) 0.01729(2) Uani 1 1 d . . . . .
I1 I 0.36499(2) 0.18824(2) 0.45695(2) 0.03097(3) Uani 1 1 d . . . . .
Cl1 Cl 0.23756(2) 0.50101(5) 0.71285(3) 0.03011(9) Uani 1 1 d . . . . .
P1 P 0.38448(2) 0.66413(4) 0.42784(2) 0.01371(7) Uani 1 1 d . . . . .
C1 C 0.33600(5) 0.75568(17) 0.43917(9) 0.0180(3) Uani 1 1 d . . . . .
H11 H 0.345510 0.826321 0.476772 0.022 Uiso 1 1 calc R U . . .
H12 H 0.321048 0.800209 0.392576 0.022 Uiso 1 1 calc R U . . .
C2 C 0.30462(5) 0.66263(17) 0.46141(9) 0.0189(3) Uani 1 1 d . . . . .
C3 C 0.27946(5) 0.56951(19) 0.41067(9) 0.0249(4) Uani 1 1 d . . . . .
H3 H 0.281862 0.570260 0.362019 0.030 Uiso 1 1 calc R U . . .
C4 C 0.25175(6) 0.4782(2) 0.42857(10) 0.0293(4) Uani 1 1 d . . . . .
H4 H 0.236272 0.417384 0.392239 0.035 Uiso 1 1 calc R U . . .
C5 C 0.24558(6) 0.4718(2) 0.49952(11) 0.0269(4) Uani 1 1 d . . . . .
H5 H 0.226529 0.409206 0.512373 0.032 Uiso 1 1 calc R U . . .
C6 C 0.26919(5) 0.56296(18) 0.54772(9) 0.0222(3) Uani 1 1 d . . . . .
C7 C 0.28049(5) 0.61665(18) 0.62410(9) 0.0211(3) Uani 1 1 d . . . . .
C8 C 0.27459(5) 0.61159(18) 0.69209(10) 0.0227(3) Uani 1 1 d . . . . .
C9 C 0.29962(6) 0.69806(19) 0.74601(10) 0.0264(4) Uani 1 1 d . . . . .
H9 H 0.296401 0.695641 0.794143 0.032 Uiso 1 1 calc R U . . .
C10 C 0.32867(7) 0.78590(19) 0.72940(10) 0.0284(4) Uani 1 1 d . . . . .
H10 H 0.345461 0.842196 0.766891 0.034 Uiso 1 1 calc R U . . .
C11 C 0.33447(6) 0.79551(18) 0.65815(10) 0.0256(4) Uani 1 1 d . . . . .
H111 H 0.354001 0.858101 0.646630 0.031 Uiso 1 1 calc R U . . .
C12 C 0.31026(6) 0.70926(17) 0.60728(9) 0.0210(3) Uani 1 1 d . . . . .
C13 C 0.29837(5) 0.65591(17) 0.52980(9) 0.0194(3) Uani 1 1 d . . . . .
C14 C 0.42983(5) 0.72152(15) 0.50654(8) 0.0146(3) Uani 1 1 d . . . . .
C15 C 0.41569(5) 0.67847(19) 0.57459(9) 0.0234(3) Uani 1 1 d . . . . .
H151 H 0.388028 0.723276 0.574124 0.028 Uiso 1 1 calc R U . . .
H152 H 0.410847 0.580153 0.573382 0.028 Uiso 1 1 calc R U . . .
C16 C 0.45057(6) 0.7162(2) 0.64467(9) 0.0285(4) Uani 1 1 d . . . . .
H16 H 0.440654 0.688940 0.688046 0.034 Uiso 1 1 calc R U . . .
C17 C 0.49255(6) 0.6423(2) 0.64614(10) 0.0288(4) Uani 1 1 d . . . . .
H171 H 0.487589 0.544093 0.645161 0.035 Uiso 1 1 calc R U . . .
H172 H 0.515197 0.664668 0.691558 0.035 Uiso 1 1 calc R U . . .
C18 C 0.50754(6) 0.68434(18) 0.57976(10) 0.0245(3) Uani 1 1 d . . . . .
H18 H 0.535073 0.636187 0.580603 0.029 Uiso 1 1 calc R U . . .
C19 C 0.47251(5) 0.64837(18) 0.50906(9) 0.0216(3) Uani 1 1 d . . . . .
H191 H 0.482544 0.674620 0.466211 0.026 Uiso 1 1 calc R U . . .
H192 H 0.467572 0.550084 0.506924 0.026 Uiso 1 1 calc R U . . .
C20 C 0.43857(6) 0.87356(17) 0.50985(10) 0.0259(4) Uani 1 1 d . . . . .
H201 H 0.448450 0.901228 0.467078 0.031 Uiso 1 1 calc R U . . .
H202 H 0.411419 0.922610 0.508126 0.031 Uiso 1 1 calc R U . . .
C21 C 0.47340(6) 0.90947(18) 0.58045(10) 0.0284(4) Uani 1 1 d . . . . .
H21 H 0.478593 1.008645 0.582070 0.034 Uiso 1 1 calc R U . . .
C22 C 0.51563(6) 0.8361(2) 0.58225(10) 0.0287(4) Uani 1 1 d . . . . .
H221 H 0.538278 0.859810 0.627419 0.034 Uiso 1 1 calc R U . . .
H222 H 0.525924 0.863675 0.539872 0.034 Uiso 1 1 calc R U . . .
C23 C 0.45793(6) 0.8676(2) 0.64657(10) 0.0330(4) Uani 1 1 d . . . . .
H231 H 0.479987 0.892715 0.692190 0.040 Uiso 1 1 calc R U . . .
H232 H 0.430574 0.914884 0.645555 0.040 Uiso 1 1 calc R U . . .
C24 C 0.38920(5) 0.70938(15) 0.33507(8) 0.0160(3) Uani 1 1 d . . . . .
C25 C 0.39648(6) 0.85979(17) 0.32398(9) 0.0205(3) Uani 1 1 d . . . . .
H251 H 0.372655 0.912795 0.334203 0.025 Uiso 1 1 calc R U . . .
H252 H 0.424134 0.889040 0.358328 0.025 Uiso 1 1 calc R U . . .
C26 C 0.39794(6) 0.88479(18) 0.24498(9) 0.0237(3) Uani 1 1 d . . . . .
H26 H 0.402685 0.982707 0.238212 0.028 Uiso 1 1 calc R U . . .
C27 C 0.43523(6) 0.8047(2) 0.22993(11) 0.0347(5) Uani 1 1 d . . . . .
H271 H 0.463044 0.832570 0.264317 0.042 Uiso 1 1 calc R U . . .
H272 H 0.436870 0.822673 0.179599 0.042 Uiso 1 1 calc R U . . .
C28 C 0.42772(7) 0.6544(2) 0.23916(11) 0.0371(5) Uani 1 1 d . . . . .
H28 H 0.452105 0.602021 0.229100 0.045 Uiso 1 1 calc R U . . .
C29 C 0.42632(7) 0.6279(2) 0.31832(10) 0.0309(4) Uani 1 1 d . . . . .
H291 H 0.454343 0.654122 0.352643 0.037 Uiso 1 1 calc R U . . .
H292 H 0.421738 0.530910 0.324973 0.037 Uiso 1 1 calc R U . . .
C30 C 0.34616(6) 0.66539(18) 0.27980(9) 0.0235(3) Uani 1 1 d . . . . .
H301 H 0.341181 0.568499 0.286088 0.028 Uiso 1 1 calc R U . . .
H302 H 0.321639 0.715980 0.289228 0.028 Uiso 1 1 calc R U . . .
C31 C 0.34816(7) 0.69188(19) 0.20117(9) 0.0284(4) Uani 1 1 d . . . . .
H31 H 0.320121 0.663724 0.166288 0.034 Uiso 1 1 calc R U . . .
C32 C 0.38507(8) 0.6114(2) 0.18579(11) 0.0389(5) Uani 1 1 d . . . . .
H321 H 0.386185 0.627579 0.135022 0.047 Uiso 1 1 calc R U . . .
H322 H 0.380225 0.514254 0.191469 0.047 Uiso 1 1 calc R U . . .
C33 C 0.35520(6) 0.84132(19) 0.19146(9) 0.0252(4) Uani 1 1 d . . . . .
H331 H 0.330884 0.893298 0.200668 0.030 Uiso 1 1 calc R U . . .
H332 H 0.356120 0.859223 0.140749 0.030 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'
I I -0.4742 1.8119 '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
2 5 1 0.0522
-2 -5 -1 0.0522
-5 0 -1 0.0340
5 0 1 0.0477
5 -1 1 0.0373
0 -4 5 0.0702
0 -2 5 0.0722
12 8 -21 0.0922
-10 6 24 0.0732
-34 -1 22 0.0669
27 -1 -25 0.0837
34 9 -1 0.0659
-23 11 -3 0.0409
-24 1 -18 0.0433
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 I1 176.610(11) . . ?
C1 P1 C24 106.08(7) . . ?
C1 P1 C14 104.34(7) . . ?
C24 P1 C14 115.98(7) . . ?
C1 P1 Au1 110.28(5) . . ?
C24 P1 Au1 111.27(5) . . ?
C14 P1 Au1 108.58(5) . . ?
C2 C1 P1 111.87(11) . . ?
C2 C1 H11 109.2 . . ?
P1 C1 H11 109.2 . . ?
C2 C1 H12 109.2 . . ?
P1 C1 H12 109.2 . . ?
H11 C1 H12 107.9 . . ?
C13 C2 C3 114.26(15) . . ?
C13 C2 C1 125.25(15) . . ?
C3 C2 C1 120.47(15) . . ?
C4 C3 C2 123.16(16) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 122.14(17) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 114.53(17) . . ?
C6 C5 H5 122.7 . . ?
C4 C5 H5 122.7 . . ?
C5 C6 C13 123.50(16) . . ?
C5 C6 C7 146.46(17) . . ?
C13 C6 C7 90.03(14) . . ?
C8 C7 C12 120.94(16) . . ?
C8 C7 C6 148.39(17) . . ?
C12 C7 C6 90.66(13) . . ?
C7 C8 C9 118.11(16) . . ?
C7 C8 Cl1 121.36(14) . . ?
C9 C8 Cl1 120.52(13) . . ?
C10 C9 C8 120.44(16) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 122.37(18) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C10 115.92(17) . . ?
C12 C11 H111 122.0 . . ?
C10 C11 H111 122.0 . . ?
C11 C12 C7 122.18(16) . . ?
C11 C12 C13 148.58(16) . . ?
C7 C12 C13 89.23(14) . . ?
C2 C13 C6 122.39(16) . . ?
C2 C13 C12 147.54(16) . . ?
C6 C13 C12 90.07(13) . . ?
C20 C14 C19 108.33(14) . . ?
C20 C14 C15 109.30(14) . . ?
C19 C14 C15 107.74(13) . . ?
C20 C14 P1 115.26(10) . . ?
C19 C14 P1 111.71(11) . . ?
C15 C14 P1 104.21(10) . . ?
C16 C15 C14 110.50(14) . . ?
C16 C15 H151 109.6 . . ?
C14 C15 H151 109.6 . . ?
C16 C15 H152 109.6 . . ?
C14 C15 H152 109.6 . . ?
H151 C15 H152 108.1 . . ?
C23 C16 C17 110.25(16) . . ?
C23 C16 C15 109.51(15) . . ?
C17 C16 C15 109.05(16) . . ?
C23 C16 H16 109.3 . . ?
C17 C16 H16 109.3 . . ?
C15 C16 H16 109.3 . . ?
C16 C17 C18 109.14(14) . . ?
C16 C17 H171 109.9 . . ?
C18 C17 H171 109.9 . . ?
C16 C17 H172 109.9 . . ?
C18 C17 H172 109.9 . . ?
H171 C17 H172 108.3 . . ?
C17 C18 C22 109.46(15) . . ?
C17 C18 C19 109.90(15) . . ?
C22 C18 C19 109.44(15) . . ?
C17 C18 H18 109.3 . . ?
C22 C18 H18 109.3 . . ?
C19 C18 H18 109.3 . . ?
C14 C19 C18 110.25(13) . . ?
C14 C19 H191 109.6 . . ?
C18 C19 H191 109.6 . . ?
C14 C19 H192 109.6 . . ?
C18 C19 H192 109.6 . . ?
H191 C19 H192 108.1 . . ?
C21 C20 C14 110.21(14) . . ?
C21 C20 H201 109.6 . . ?
C14 C20 H201 109.6 . . ?
C21 C20 H202 109.6 . . ?
C14 C20 H202 109.6 . . ?
H201 C20 H202 108.1 . . ?
C22 C21 C23 109.58(16) . . ?
C22 C21 C20 109.57(15) . . ?
C23 C21 C20 109.57(16) . . ?
C22 C21 H21 109.4 . . ?
C23 C21 H21 109.4 . . ?
C20 C21 H21 109.4 . . ?
C21 C22 C18 109.21(15) . . ?
C21 C22 H221 109.8 . . ?
C18 C22 H221 109.8 . . ?
C21 C22 H222 109.8 . . ?
C18 C22 H222 109.8 . . ?
H221 C22 H222 108.3 . . ?
C16 C23 C21 109.39(15) . . ?
C16 C23 H231 109.8 . . ?
C21 C23 H231 109.8 . . ?
C16 C23 H232 109.8 . . ?
C21 C23 H232 109.8 . . ?
H231 C23 H232 108.2 . . ?
C25 C24 C29 109.17(14) . . ?
C25 C24 C30 108.76(13) . . ?
C29 C24 C30 107.69(14) . . ?
C25 C24 P1 114.76(11) . . ?
C29 C24 P1 109.57(11) . . ?
C30 C24 P1 106.65(11) . . ?
C26 C25 C24 109.76(14) . . ?
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 C33 109.35(16) . . ?
C27 C26 C25 109.49(15) . . ?
C33 C26 C25 110.17(14) . . ?
C27 C26 H26 109.3 . . ?
C33 C26 H26 109.3 . . ?
C25 C26 H26 109.3 . . ?
C26 C27 C28 109.42(15) . . ?
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 . . ?
C32 C28 C27 109.73(17) . . ?
C32 C28 C29 110.05(18) . . ?
C27 C28 C29 109.02(18) . . ?
C32 C28 H28 109.3 . . ?
C27 C28 H28 109.3 . . ?
C29 C28 H28 109.3 . . ?
C28 C29 C24 110.03(14) . . ?
C28 C29 H291 109.7 . . ?
C24 C29 H291 109.7 . . ?
C28 C29 H292 109.7 . . ?
C24 C29 H292 109.7 . . ?
H291 C29 H292 108.2 . . ?
C31 C30 C24 110.23(14) . . ?
C31 C30 H301 109.6 . . ?
C24 C30 H301 109.6 . . ?
C31 C30 H302 109.6 . . ?
C24 C30 H302 109.6 . . ?
H301 C30 H302 108.1 . . ?
C32 C31 C33 109.99(17) . . ?
C32 C31 C30 109.78(16) . . ?
C33 C31 C30 109.41(15) . . ?
C32 C31 H31 109.2 . . ?
C33 C31 H31 109.2 . . ?
C30 C31 H31 109.2 . . ?
C31 C32 C28 109.06(16) . . ?
C31 C32 H321 109.9 . . ?
C28 C32 H321 109.9 . . ?
C31 C32 H322 109.9 . . ?
C28 C32 H322 109.9 . . ?
H321 C32 H322 108.3 . . ?
C31 C33 C26 109.33(14) . . ?
C31 C33 H331 109.8 . . ?
C26 C33 H331 109.8 . . ?
C31 C33 H332 109.8 . . ?
C26 C33 H332 109.8 . . ?
H331 C33 H332 108.3 . . ?
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 2.2702(4) . ?
Au1 I1 2.56077(13) . ?
Cl1 C8 1.7409(18) . ?
P1 C1 1.8635(16) . ?
P1 C24 1.8681(15) . ?
P1 C14 1.8684(16) . ?
C1 C2 1.510(2) . ?
C1 H11 0.9900 . ?
C1 H12 0.9900 . ?
C2 C13 1.372(2) . ?
C2 C3 1.420(2) . ?
C3 C4 1.377(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.362(3) . ?
C5 H5 0.9500 . ?
C6 C13 1.422(2) . ?
C6 C7 1.498(2) . ?
C7 C8 1.359(2) . ?
C7 C12 1.424(2) . ?
C8 C9 1.410(3) . ?
C9 C10 1.375(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.422(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(3) . ?
C11 H111 0.9500 . ?
C12 C13 1.515(2) . ?
C14 C20 1.537(2) . ?
C14 C19 1.538(2) . ?
C14 C15 1.545(2) . ?
C15 C16 1.534(2) . ?
C15 H151 0.9900 . ?
C15 H152 0.9900 . ?
C16 C23 1.524(3) . ?
C16 C17 1.526(3) . ?
C16 H16 1.0000 . ?
C17 C18 1.528(3) . ?
C17 H171 0.9900 . ?
C17 H172 0.9900 . ?
C18 C22 1.531(3) . ?
C18 C19 1.540(2) . ?
C18 H18 1.0000 . ?
C19 H191 0.9900 . ?
C19 H192 0.9900 . ?
C20 C21 1.536(2) . ?
C20 H201 0.9900 . ?
C20 H202 0.9900 . ?
C21 C22 1.530(3) . ?
C21 C23 1.531(3) . ?
C21 H21 1.0000 . ?
C22 H221 0.9900 . ?
C22 H222 0.9900 . ?
C23 H231 0.9900 . ?
C23 H232 0.9900 . ?
C24 C25 1.538(2) . ?
C24 C29 1.543(2) . ?
C24 C30 1.551(2) . ?
C25 C26 1.538(2) . ?
C25 H251 0.9900 . ?
C25 H252 0.9900 . ?
C26 C27 1.527(3) . ?
C26 C33 1.529(3) . ?
C26 H26 1.0000 . ?
C27 C28 1.533(3) . ?
C27 H271 0.9900 . ?
C27 H272 0.9900 . ?
C28 C32 1.524(3) . ?
C28 C29 1.542(3) . ?
C28 H28 1.0000 . ?
C29 H291 0.9900 . ?
C29 H292 0.9900 . ?
C30 C31 1.538(2) . ?
C30 H301 0.9900 . ?
C30 H302 0.9900 . ?
C31 C32 1.521(3) . ?
C31 C33 1.523(3) . ?
C31 H31 1.0000 . ?
C32 H321 0.9900 . ?
C32 H322 0.9900 . ?
C33 H331 0.9900 . ?
C33 H332 0.9900 . ?
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
C24 P1 C1 C2 127.42(11) . . . . ?
C14 P1 C1 C2 -109.61(12) . . . . ?
Au1 P1 C1 C2 6.82(12) . . . . ?
P1 C1 C2 C13 106.37(17) . . . . ?
P1 C1 C2 C3 -71.72(17) . . . . ?
C13 C2 C3 C4 -1.2(3) . . . . ?
C1 C2 C3 C4 177.05(17) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C13 -1.1(3) . . . . ?
C4 C5 C6 C7 -179.5(2) . . . . ?
C5 C6 C7 C8 -1.4(5) . . . . ?
C13 C6 C7 C8 180.0(3) . . . . ?
C5 C6 C7 C12 178.0(3) . . . . ?
C13 C6 C7 C12 -0.68(13) . . . . ?
C12 C7 C8 C9 -1.7(3) . . . . ?
C6 C7 C8 C9 177.6(2) . . . . ?
C12 C7 C8 Cl1 178.79(13) . . . . ?
C6 C7 C8 Cl1 -1.9(4) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
Cl1 C8 C9 C10 -179.62(15) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C9 C10 C11 C12 -1.8(3) . . . . ?
C10 C11 C12 C7 0.9(3) . . . . ?
C10 C11 C12 C13 -178.0(2) . . . . ?
C8 C7 C12 C11 0.8(3) . . . . ?
C6 C7 C12 C11 -178.83(17) . . . . ?
C8 C7 C12 C13 -179.75(16) . . . . ?
C6 C7 C12 C13 0.64(13) . . . . ?
C3 C2 C13 C6 0.1(2) . . . . ?
C1 C2 C13 C6 -178.05(15) . . . . ?
C3 C2 C13 C12 179.3(2) . . . . ?
C1 C2 C13 C12 1.1(4) . . . . ?
C5 C6 C13 C2 1.1(3) . . . . ?
C7 C6 C13 C2 -179.82(16) . . . . ?
C5 C6 C13 C12 -178.49(17) . . . . ?
C7 C6 C13 C12 0.64(13) . . . . ?
C11 C12 C13 C2 -0.8(5) . . . . ?
C7 C12 C13 C2 -179.9(3) . . . . ?
C11 C12 C13 C6 178.5(3) . . . . ?
C7 C12 C13 C6 -0.67(13) . . . . ?
C1 P1 C14 C20 -59.58(14) . . . . ?
C24 P1 C14 C20 56.69(14) . . . . ?
Au1 P1 C14 C20 -177.18(11) . . . . ?
C1 P1 C14 C19 176.22(11) . . . . ?
C24 P1 C14 C19 -67.51(13) . . . . ?
Au1 P1 C14 C19 58.62(12) . . . . ?
C1 P1 C14 C15 60.18(12) . . . . ?
C24 P1 C14 C15 176.45(10) . . . . ?
Au1 P1 C14 C15 -57.42(11) . . . . ?
C20 C14 C15 C16 -57.60(18) . . . . ?
C19 C14 C15 C16 59.90(18) . . . . ?
P1 C14 C15 C16 178.68(13) . . . . ?
C14 C15 C16 C23 59.34(19) . . . . ?
C14 C15 C16 C17 -61.4(2) . . . . ?
C23 C16 C17 C18 -59.80(19) . . . . ?
C15 C16 C17 C18 60.5(2) . . . . ?
C16 C17 C18 C22 60.16(19) . . . . ?
C16 C17 C18 C19 -60.1(2) . . . . ?
C20 C14 C19 C18 59.33(18) . . . . ?
C15 C14 C19 C18 -58.80(18) . . . . ?
P1 C14 C19 C18 -172.67(12) . . . . ?
C17 C18 C19 C14 60.04(19) . . . . ?
C22 C18 C19 C14 -60.20(19) . . . . ?
C19 C14 C20 C21 -59.46(19) . . . . ?
C15 C14 C20 C21 57.66(19) . . . . ?
P1 C14 C20 C21 174.58(13) . . . . ?
C14 C20 C21 C22 60.5(2) . . . . ?
C14 C20 C21 C23 -59.7(2) . . . . ?
C23 C21 C22 C18 60.12(19) . . . . ?
C20 C21 C22 C18 -60.1(2) . . . . ?
C17 C18 C22 C21 -60.61(19) . . . . ?
C19 C18 C22 C21 59.89(19) . . . . ?
C17 C16 C23 C21 59.40(19) . . . . ?
C15 C16 C23 C21 -60.59(19) . . . . ?
C22 C21 C23 C16 -59.39(19) . . . . ?
C20 C21 C23 C16 60.86(19) . . . . ?
C1 P1 C24 C25 61.72(13) . . . . ?
C14 P1 C24 C25 -53.56(13) . . . . ?
Au1 P1 C24 C25 -178.32(10) . . . . ?
C1 P1 C24 C29 -175.06(13) . . . . ?
C14 P1 C24 C29 69.65(14) . . . . ?
Au1 P1 C24 C29 -55.11(13) . . . . ?
C1 P1 C24 C30 -58.78(12) . . . . ?
C14 P1 C24 C30 -174.07(10) . . . . ?
Au1 P1 C24 C30 61.17(11) . . . . ?
C29 C24 C25 C26 58.88(18) . . . . ?
C30 C24 C25 C26 -58.37(17) . . . . ?
P1 C24 C25 C26 -177.70(11) . . . . ?
C24 C25 C26 C27 -60.34(19) . . . . ?
C24 C25 C26 C33 59.95(18) . . . . ?
C33 C26 C27 C28 -59.62(19) . . . . ?
C25 C26 C27 C28 61.2(2) . . . . ?
C26 C27 C28 C32 59.9(2) . . . . ?
C26 C27 C28 C29 -60.7(2) . . . . ?
C32 C28 C29 C24 -60.6(2) . . . . ?
C27 C28 C29 C24 59.8(2) . . . . ?
C25 C24 C29 C28 -58.9(2) . . . . ?
C30 C24 C29 C28 59.0(2) . . . . ?
P1 C24 C29 C28 174.66(15) . . . . ?
C25 C24 C30 C31 58.84(18) . . . . ?
C29 C24 C30 C31 -59.35(18) . . . . ?
P1 C24 C30 C31 -176.88(12) . . . . ?
C24 C30 C31 C32 60.8(2) . . . . ?
C24 C30 C31 C33 -60.0(2) . . . . ?
C33 C31 C32 C28 60.3(2) . . . . ?
C30 C31 C32 C28 -60.2(2) . . . . ?
C27 C28 C32 C31 -59.8(2) . . . . ?
C29 C28 C32 C31 60.1(2) . . . . ?
C32 C31 C33 C26 -60.43(19) . . . . ?
C30 C31 C33 C26 60.2(2) . . . . ?
C27 C26 C33 C31 59.86(18) . . . . ?
C25 C26 C33 C31 -60.52(19) . . . . ?
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
2.0255 5.0096 1.0099 -0.2597 -0.1592 -0.1983
-2.0255 -5.0096 -1.0099 0.2597 0.1592 0.1983
-5.0131 0.0025 -0.9914 0.0296 -0.0976 0.0826
5.0131 -0.0025 0.9914 -0.0296 0.0976 -0.0826
5.0096 -1.0047 0.9888 0.0166 0.1402 -0.0487
0.0049 -4.0112 4.9961 0.0416 0.2970 0.1711
0.0120 -2.0068 5.0012 -0.0507 0.2117 0.1033
11.9703 8.0231 -21.0297 0.2291 -0.6984 -0.6355
-9.9048 6.0052 24.0648 -0.9612 0.2056 0.1464
-33.9823 -0.9996 22.0920 -0.5764 0.1068 0.8000
26.9505 -1.0005 -25.0870 0.7558 -0.1985 -0.6279
34.0917 9.0066 -1.0457 -0.3933 0.0823 -0.9221
-23.0149 11.0346 -2.9306 -0.4173 -0.8779 0.0184
-24.1102 1.0207 -17.9725 0.4733 -0.8445 0.2688
