#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:02:44 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517608.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_4517608
loop_
_publ_author_name
'Barber, Thomas'
'Argent, Stephen P.'
'Ball, Liam T.'
_publ_section_title
;
 Expanding Ligand Space: Preparation, Characterization, and Synthetic
 Applications of Air-Stable, Odorless Di-tert-alkylphosphine Surrogates
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              5454
_journal_page_last               5461
_journal_paper_doi               10.1021/acscatal.0c01414
_journal_year                    2020
_chemical_formula_moiety         'C32 H39 Au Cl P'
_chemical_formula_sum            'C32 H39 Au Cl P'
_chemical_formula_weight         687.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-08-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.268(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9313(2)
_cell_length_b                   15.6446(2)
_cell_length_c                   15.2881(2)
_cell_measurement_reflns_used    19821
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      37.4800
_cell_measurement_theta_min      3.1060
_cell_volume                     2693.84(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      'N2 gas'
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     35.00 116.00   1.00   45.00    --   29.65 178.00-180.00   81
  2  ω     -2.00 103.00   1.00   45.00    --   29.65  77.00-150.00  105
  3  ω    -43.00  52.00   1.00   45.00    --   29.65 -38.00 -90.00   95
  4  ω      7.00 102.00   1.00   45.00    --   29.65  38.00-150.00   95
  5  ω   -114.00 -76.00   1.00   45.00    --  -28.72 178.00 120.00   38
  6  ω      7.00 102.00   1.00   45.00    --   29.65  38.00  60.00   95
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova-Duo, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0286989000
_diffrn_orient_matrix_UB_12      0.0400798000
_diffrn_orient_matrix_UB_13      0.0121925000
_diffrn_orient_matrix_UB_21      0.0560649000
_diffrn_orient_matrix_UB_22      -0.0202183000
_diffrn_orient_matrix_UB_23      0.0100306000
_diffrn_orient_matrix_UB_31      -0.0023240000
_diffrn_orient_matrix_UB_32      0.0061392000
_diffrn_orient_matrix_UB_33      -0.0465274000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_determination fundamental
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51837
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.713
_diffrn_reflns_theta_min         2.805
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.640
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.046
_refine_diff_density_max         3.368
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         13779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0344
_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)+(0.0333P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9444
_reflns_number_total             13779
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 179.1915° 
 around [-0.23 -0.07 0.97] (reciprocal) or [0.04 -0.07 1.00] (direct)
;
_cod_data_source_file            cs0c01414_si_014.cif
_cod_data_source_block           tbltbj2_cons_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 4517604--4517617.cif.'
_cod_original_cell_volume        2693.83(7)
_cod_database_code               4517608
_nottingham_internal_coll_name   TBLTBJ
_nottingham_internal_coll_number 18102
_nottingham_internal_coll_client TB/LTB
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time 45.00
_nottingham_internal_coll_frame_width 1.00
_nottingham_internal_coll_user   pczspa
_nottingham_internal_coll_date   07/08/2019
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'SN, XDA 017-09'
_nottingham_internal_process_date 12/08/2019
_nottingham_internal_process_user pczspa
_nottingham_internal_solution_date 14/08/2019
_nottingham_internal_solution_user pczspa
_nottingham_internal_refinement_date 14/08/2019
_nottingham_internal_refinement_user pczspa
_nottingham_internal_validation_date 14/08/2019
_nottingham_internal_validation_user pczspa
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C32H39AuClP
_chemical_oxdiff_usercomment
'TBLTBJ2 #18102 SN-1517 for TB/LTB fomblin micromount'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18), C20(H20), C23(H23), C28(H28), C30(H30), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B), C22(H22A,H22B), C24(H24A,
 H24B), C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B), C31(H31A,H31B),
 C32(H32A,H32B), C34(H34A,H34B), C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15)
;
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.511
_oxdiff_exptl_absorpt_empirical_full_min 0.595
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.65586(2) 0.15115(2) 0.77090(2) 0.01178(2) Uani 1 1 d . . . . .
Cl2 Cl 0.63393(6) 0.04587(4) 0.86909(4) 0.01916(12) Uani 1 1 d . . . . .
P3 P 0.66710(6) 0.25939(4) 0.67681(4) 0.00959(10) Uani 1 1 d . . . . .
C4 C 0.7826(2) 0.24974(14) 0.62323(14) 0.0109(4) Uani 1 1 d . . . . .
C5 C 0.8810(2) 0.19435(14) 0.65657(15) 0.0123(4) Uani 1 1 d . . . . .
C6 C 0.9781(2) 0.20616(15) 0.62500(17) 0.0154(5) Uani 1 1 d . . . . .
H6 H 1.045436 0.172531 0.649677 0.018 Uiso 1 1 calc R . . . .
C7 C 0.9762(2) 0.26593(15) 0.55881(17) 0.0165(5) Uani 1 1 d . . . . .
H7 H 1.041584 0.272156 0.539014 0.020 Uiso 1 1 calc R . . . .
C8 C 0.8774(2) 0.31678(16) 0.52165(16) 0.0150(5) Uani 1 1 d . . . . .
H8 H 0.874284 0.355709 0.474938 0.018 Uiso 1 1 calc R . . . .
C9 C 0.7833(2) 0.30925(15) 0.55450(15) 0.0126(4) Uani 1 1 d . . . . .
H9 H 0.717872 0.344817 0.530338 0.015 Uiso 1 1 calc R . . . .
C10 C 0.8881(2) 0.12012(15) 0.71959(16) 0.0132(4) Uani 1 1 d . . . . .
C11 C 0.9776(3) 0.11588(17) 0.80532(17) 0.0191(5) Uani 1 1 d . . . . .
H11 H 1.029534 0.161627 0.825617 0.023 Uiso 1 1 calc R . . . .
C12 C 0.9900(3) 0.04357(19) 0.86081(18) 0.0241(6) Uani 1 1 d . . . . .
H12 H 1.048885 0.041722 0.918575 0.029 Uiso 1 1 calc R . . . .
C13 C 0.9150(3) -0.02544(17) 0.8303(2) 0.0251(6) Uani 1 1 d . . . . .
H13 H 0.924173 -0.073991 0.867119 0.030 Uiso 1 1 calc R . . . .
C14 C 0.8261(3) -0.02230(16) 0.74486(18) 0.0207(5) Uani 1 1 d . . . . .
H14 H 0.775183 -0.068548 0.724578 0.025 Uiso 1 1 calc R . . . .
C15 C 0.8130(2) 0.05010(16) 0.68926(17) 0.0169(5) Uani 1 1 d . . . . .
H15 H 0.753911 0.051701 0.631607 0.020 Uiso 1 1 calc R . . . .
C16 C 0.5197(2) 0.26894(14) 0.58128(15) 0.0114(4) Uani 1 1 d . . . . .
C17 C 0.5204(2) 0.20356(15) 0.50562(16) 0.0155(5) Uani 1 1 d . . . . .
H17A H 0.580202 0.219600 0.478451 0.019 Uiso 1 1 calc R . . . .
H17B H 0.540274 0.147369 0.533193 0.019 Uiso 1 1 calc R . . . .
C18 C 0.3981(3) 0.20055(17) 0.42986(17) 0.0192(5) Uani 1 1 d . . . . .
H18 H 0.399880 0.159238 0.382160 0.023 Uiso 1 1 calc R . . . .
C19 C 0.3034(3) 0.17396(17) 0.47165(19) 0.0210(5) Uani 1 1 d . . . . .
H19A H 0.321393 0.117576 0.499107 0.025 Uiso 1 1 calc R . . . .
H19B H 0.226323 0.171687 0.423571 0.025 Uiso 1 1 calc R . . . .
C20 C 0.3008(2) 0.23902(16) 0.54578(17) 0.0169(5) Uani 1 1 d . . . . .
H20 H 0.240716 0.221597 0.573057 0.020 Uiso 1 1 calc R . . . .
C21 C 0.4226(2) 0.24167(15) 0.62209(16) 0.0142(4) Uani 1 1 d . . . . .
H21A H 0.441314 0.185629 0.650290 0.017 Uiso 1 1 calc R . . . .
H21B H 0.420311 0.281845 0.669810 0.017 Uiso 1 1 calc R . . . .
C22 C 0.4871(2) 0.35809(14) 0.53702(17) 0.0151(4) Uani 1 1 d . . . . .
H22A H 0.485018 0.399135 0.584022 0.018 Uiso 1 1 calc R . . . .
H22B H 0.546612 0.376523 0.510586 0.018 Uiso 1 1 calc R . . . .
C23 C 0.3645(2) 0.35419(16) 0.46060(18) 0.0196(5) Uani 1 1 d . . . . .
H23 H 0.344858 0.410858 0.432377 0.023 Uiso 1 1 calc R . . . .
C24 C 0.3686(3) 0.28998(18) 0.38598(17) 0.0222(6) Uani 1 1 d . . . . .
H24A H 0.428674 0.307130 0.359479 0.027 Uiso 1 1 calc R . . . .
H24B H 0.292487 0.288685 0.336748 0.027 Uiso 1 1 calc R . . . .
C25 C 0.2695(2) 0.32774(17) 0.50280(19) 0.0206(5) Uani 1 1 d . . . . .
H25A H 0.266998 0.368572 0.549855 0.025 Uiso 1 1 calc R . . . .
H25B H 0.192067 0.326509 0.455131 0.025 Uiso 1 1 calc R . . . .
C26 C 0.7144(2) 0.35774(13) 0.74969(15) 0.0109(4) Uani 1 1 d . . . . .
C27 C 0.6206(2) 0.38068(15) 0.79466(17) 0.0150(5) Uani 1 1 d . . . . .
H27A H 0.603862 0.331016 0.826270 0.018 Uiso 1 1 calc R . . . .
H27B H 0.547550 0.397710 0.747117 0.018 Uiso 1 1 calc R . . . .
C28 C 0.6657(3) 0.45430(16) 0.86447(17) 0.0187(5) Uani 1 1 d . . . . .
H28 H 0.605460 0.468016 0.892996 0.022 Uiso 1 1 calc R . . . .
C29 C 0.7797(3) 0.42677(16) 0.93937(16) 0.0208(6) Uani 1 1 d . . . . .
H29A H 0.764466 0.376838 0.971334 0.025 Uiso 1 1 calc R . . . .
H29B H 0.807541 0.472351 0.984355 0.025 Uiso 1 1 calc R . . . .
C30 C 0.8749(2) 0.40583(15) 0.89571(16) 0.0167(5) Uani 1 1 d . . . . .
H30 H 0.948281 0.388642 0.944259 0.020 Uiso 1 1 calc R . . . .
C31 C 0.8307(2) 0.33223(14) 0.82661(16) 0.0130(4) Uani 1 1 d . . . . .
H31A H 0.816766 0.282057 0.858884 0.016 Uiso 1 1 calc R . . . .
H31B H 0.890783 0.318041 0.799047 0.016 Uiso 1 1 calc R . . . .
C32 C 0.7403(2) 0.43758(14) 0.69989(15) 0.0136(4) Uani 1 1 d . . . . .
H32A H 0.800543 0.424165 0.672144 0.016 Uiso 1 1 calc R . . . .
H32B H 0.668813 0.454889 0.650896 0.016 Uiso 1 1 calc R . . . .
C33 C 0.7836(2) 0.51066(14) 0.76963(16) 0.0151(5) Uani 1 1 d . . . . .
H33 H 0.799099 0.561025 0.737244 0.018 Uiso 1 1 calc R . . . .
C34 C 0.8989(2) 0.48437(15) 0.84519(16) 0.0165(5) Uani 1 1 d . . . . .
H34A H 0.959355 0.471259 0.817578 0.020 Uiso 1 1 calc R . . . .
H34B H 0.927501 0.530989 0.888699 0.020 Uiso 1 1 calc R . . . .
C35 C 0.6885(3) 0.53311(15) 0.81313(18) 0.0181(5) Uani 1 1 d . . . . .
H35A H 0.615782 0.550138 0.765242 0.022 Uiso 1 1 calc R . . . .
H35B H 0.715378 0.580369 0.856044 0.022 Uiso 1 1 calc R . . . .
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'
P P 0.1023 0.0942 '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'
Au Au -2.0133 8.8022 '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
-5 -5 1 0.0248
5 3 0 0.0229
-5 -3 0 0.0229
1 0 -5 0.1318
-1 0 5 0.1318
-5 5 1 0.0279
5 -5 -1 0.0279
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
P3 Au1 Cl2 175.99(2) . . ?
C4 P3 Au1 115.88(8) . . ?
C4 P3 C16 107.95(10) . . ?
C4 P3 C26 102.15(11) . . ?
C16 P3 Au1 108.50(7) . . ?
C26 P3 Au1 107.88(7) . . ?
C26 P3 C16 114.62(10) . . ?
C5 C4 P3 123.31(17) . . ?
C9 C4 P3 118.15(18) . . ?
C9 C4 C5 117.8(2) . . ?
C4 C5 C10 125.0(2) . . ?
C6 C5 C4 118.5(2) . . ?
C6 C5 C10 116.5(2) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.9(2) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(2) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.4 . . ?
C4 C9 H9 118.8 . . ?
C8 C9 C4 122.4(2) . . ?
C8 C9 H9 118.8 . . ?
C11 C10 C5 120.4(2) . . ?
C11 C10 C15 119.0(2) . . ?
C15 C10 C5 120.2(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 120.4(2) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 P3 107.06(16) . . ?
C17 C16 C21 107.99(19) . . ?
C21 C16 P3 107.30(15) . . ?
C22 C16 P3 116.58(16) . . ?
C22 C16 C17 109.44(18) . . ?
C22 C16 C21 108.2(2) . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 C16 110.3(2) . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C17 C18 H18 109.4 . . ?
C17 C18 C24 108.9(2) . . ?
C19 C18 C17 110.0(2) . . ?
C19 C18 H18 109.4 . . ?
C19 C18 C24 109.6(2) . . ?
C24 C18 H18 109.4 . . ?
C18 C19 H19A 109.9 . . ?
C18 C19 H19B 109.9 . . ?
C18 C19 C20 109.1(2) . . ?
H19A C19 H19B 108.3 . . ?
C20 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
C19 C20 H20 109.0 . . ?
C19 C20 C21 109.6(2) . . ?
C21 C20 H20 109.0 . . ?
C25 C20 C19 110.3(2) . . ?
C25 C20 H20 109.0 . . ?
C25 C20 C21 109.8(2) . . ?
C16 C21 H21A 109.6 . . ?
C16 C21 H21B 109.6 . . ?
C20 C21 C16 110.36(19) . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C16 C22 H22A 109.8 . . ?
C16 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 C16 109.60(19) . . ?
C23 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C22 C23 H23 109.1 . . ?
C24 C23 C22 109.5(2) . . ?
C24 C23 H23 109.1 . . ?
C24 C23 C25 110.2(2) . . ?
C25 C23 C22 109.8(2) . . ?
C25 C23 H23 109.1 . . ?
C18 C24 H24A 109.8 . . ?
C18 C24 H24B 109.8 . . ?
C23 C24 C18 109.2(2) . . ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
C20 C25 C23 108.4(2) . . ?
C20 C25 H25A 110.0 . . ?
C20 C25 H25B 110.0 . . ?
C23 C25 H25A 110.0 . . ?
C23 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
C27 C26 P3 109.67(16) . . ?
C27 C26 C31 108.84(19) . . ?
C27 C26 C32 108.97(18) . . ?
C31 C26 P3 105.01(14) . . ?
C31 C26 C32 107.96(19) . . ?
C32 C26 P3 116.14(15) . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C26 C27 C28 110.2(2) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C27 C28 H28 109.4 . . ?
C29 C28 C27 109.3(2) . . ?
C29 C28 H28 109.4 . . ?
C29 C28 C35 110.3(2) . . ?
C35 C28 C27 109.08(19) . . ?
C35 C28 H28 109.4 . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C28 C29 C30 109.9(2) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C29 C30 H30 109.5 . . ?
C29 C30 C31 108.9(2) . . ?
C31 C30 H30 109.5 . . ?
C34 C30 C29 109.8(2) . . ?
C34 C30 H30 109.5 . . ?
C34 C30 C31 109.57(19) . . ?
C26 C31 H31A 109.6 . . ?
C26 C31 H31B 109.6 . . ?
C30 C31 C26 110.41(19) . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C26 C32 H32A 109.7 . . ?
C26 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 C26 109.66(18) . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C32 C33 H33 109.0 . . ?
C32 C33 C34 109.7(2) . . ?
C32 C33 C35 110.2(2) . . ?
C34 C33 H33 109.0 . . ?
C34 C33 C35 110.1(2) . . ?
C35 C33 H33 109.0 . . ?
C30 C34 C33 109.0(2) . . ?
C30 C34 H34A 109.9 . . ?
C30 C34 H34B 109.9 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C28 C35 H35A 110.0 . . ?
C28 C35 H35B 110.0 . . ?
C33 C35 C28 108.6(2) . . ?
C33 C35 H35A 110.0 . . ?
C33 C35 H35B 110.0 . . ?
H35A C35 H35B 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 Cl2 2.3009(6) . ?
Au1 P3 2.2543(6) . ?
P3 C4 1.827(2) . ?
P3 C16 1.885(2) . ?
P3 C26 1.874(2) . ?
C4 C5 1.412(3) . ?
C4 C9 1.406(3) . ?
C5 C6 1.407(4) . ?
C5 C10 1.493(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.373(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(3) . ?
C10 C15 1.394(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.546(3) . ?
C16 C21 1.546(3) . ?
C16 C22 1.543(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.535(4) . ?
C18 H18 0.9800 . ?
C18 C19 1.528(4) . ?
C18 C24 1.541(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.531(4) . ?
C20 H20 0.9800 . ?
C20 C21 1.534(3) . ?
C20 C25 1.528(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.543(3) . ?
C23 H23 0.9800 . ?
C23 C24 1.533(4) . ?
C23 C25 1.534(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.537(4) . ?
C26 C31 1.546(3) . ?
C26 C32 1.546(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.541(3) . ?
C28 H28 0.9800 . ?
C28 C29 1.523(4) . ?
C28 C35 1.533(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.531(4) . ?
C30 H30 0.9800 . ?
C30 C31 1.534(3) . ?
C30 C34 1.528(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.532(3) . ?
C33 H33 0.9800 . ?
C33 C34 1.532(4) . ?
C33 C35 1.533(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.9498 34919 19580 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.0502 0 19580 nmt -1.0198 0.0248 -0.4734 0.0131 -0.9877 -0.1425 0.0883
-0.1403 1.0089
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
-4.9887 -5.0204 0.9983 -0.3322 -0.1682 -0.0657
4.9948 3.0210 0.0033 0.2645 0.2190 0.0068
-4.9948 -3.0210 -0.0033 -0.2645 -0.2190 -0.0068
1.0003 -0.0003 -5.0066 -0.0323 0.0059 0.2306
-1.0003 0.0003 5.0066 0.0323 -0.0059 -0.2306
-5.0187 4.9810 0.9975 0.0678 -0.3721 -0.0042
5.0187 -4.9810 -0.9975 -0.0678 0.3721 0.0042
