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#$Date: 2025-03-04 22:20:05 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717724.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_7717724
loop_
_publ_author_name
'Arojojoye, Adedamola S.'
'Holmes, Justin'
'Obisesan, Oluwatosin A.'
'Parkin, Sean'
'Awuah, Samuel G.'
_publ_section_title
;
 Stoichiometry effect on the structure, coordination and anticancer
 activity of gold(I/III) bisphosphine complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2018
_journal_page_last               2026
_journal_paper_doi               10.1039/d4dt01663g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C60 H48 Au Cl0.95 P4, 2(F6 P), 4(C2 H3 N), 0.052(Cl)'
_chemical_formula_sum            'C68 H60 Au Cl F12 N4 P6'
_chemical_formula_weight         1579.43
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2019/2 and CIFFIX'
_audit_update_record
;
2024-04-03 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.019(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.0791(12)
_cell_length_b                   9.7153(4)
_cell_length_c                   22.1492(7)
_cell_measurement_reflns_used    9234
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.49
_cell_volume                     6526.1(4)
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50259
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         1.971
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    2.522
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0198
_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)+(0.0140P)²+13.4502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0473
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7241
_reflns_number_total             7507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01663g2.cif
_cod_data_source_block           m23071
_cod_depositor_comments
'Adding full bibliography for 7717724--7717725.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7717724
_shelx_shelxl_version_number     2019/2
_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. 
;
_shelx_estimated_absorpt_t_min   0.660
_shelx_estimated_absorpt_t_max   0.752
_exptl_absorpt_special_details
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount, scan truncation etc. These account, by and large, for the difference 
between SHELX estimates of Tmin and Tmax and the _exptl_absorpt_correction_ 
values. 
;
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 0.500000 0.53499(2) 0.750000 0.00792(3) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.81380(7) 0.750000 0.01253(17) Uani 0.9481(18) 2 d S T P A 1
Cl1' Cl 0.500000 0.8957(16) 0.750000 0.01253(17) Uani 0.0519(18) 2 d S T P A 2
P1 P 0.51072(2) 0.52554(5) 0.64794(2) 0.00942(9) Uani 1 1 d . . . . .
P2 P 0.42489(2) 0.51971(5) 0.68287(2) 0.00954(9) Uani 1 1 d . . . . .
C1 C 0.46308(6) 0.61432(19) 0.59591(9) 0.0107(3) Uani 1 1 d . . . . .
C2 C 0.42391(6) 0.60988(19) 0.61063(9) 0.0114(4) Uani 1 1 d . . . . .
C3 C 0.38596(6) 0.6700(2) 0.56970(9) 0.0146(4) Uani 1 1 d . . . . .
H3 H 0.359120 0.665202 0.579042 0.017 Uiso 1 1 calc R U . . .
C4 C 0.38733(7) 0.7375(2) 0.51486(9) 0.0159(4) Uani 1 1 d . . . . .
H4 H 0.361388 0.778757 0.486807 0.019 Uiso 1 1 calc R U . . .
C5 C 0.42638(7) 0.7444(2) 0.50120(9) 0.0158(4) Uani 1 1 d . . . . .
H5 H 0.427234 0.792197 0.464198 0.019 Uiso 1 1 calc R U . . .
C6 C 0.46429(6) 0.6823(2) 0.54098(9) 0.0141(4) Uani 1 1 d . . . . .
H6 H 0.490894 0.685888 0.530938 0.017 Uiso 1 1 calc R U . . .
C7 C 0.55725(6) 0.6040(2) 0.63291(8) 0.0117(4) Uani 1 1 d . . . . .
C8 C 0.56480(6) 0.7446(2) 0.64412(9) 0.0158(4) Uani 1 1 d . . . . .
H8 H 0.548169 0.795654 0.664908 0.019 Uiso 1 1 calc R U . . .
C9 C 0.59685(7) 0.8092(2) 0.62461(10) 0.0192(4) Uani 1 1 d . . . . .
H9 H 0.602324 0.904760 0.632194 0.023 Uiso 1 1 calc R U . . .
C10 C 0.62094(6) 0.7341(2) 0.59401(10) 0.0171(4) Uani 1 1 d . . . . .
H10 H 0.642665 0.778891 0.580429 0.021 Uiso 1 1 calc R U . . .
C11 C 0.61360(6) 0.5953(2) 0.58321(9) 0.0170(4) Uani 1 1 d . . . . .
H11 H 0.630255 0.544447 0.562402 0.020 Uiso 1 1 calc R U . . .
C12 C 0.58168(6) 0.5298(2) 0.60289(9) 0.0148(4) Uani 1 1 d . . . . .
H12 H 0.576634 0.433956 0.595720 0.018 Uiso 1 1 calc R U . . .
C13 C 0.50736(6) 0.34950(19) 0.62069(9) 0.0112(4) Uani 1 1 d . . . . .
C14 C 0.54034(6) 0.2575(2) 0.65431(9) 0.0135(4) Uani 1 1 d . . . . .
H14 H 0.565166 0.289830 0.688001 0.016 Uiso 1 1 calc R U . . .
C15 C 0.53670(7) 0.1195(2) 0.63837(10) 0.0184(4) Uani 1 1 d . . . . .
H15 H 0.558735 0.056691 0.661786 0.022 Uiso 1 1 calc R U . . .
C16 C 0.50105(7) 0.0725(2) 0.58836(11) 0.0202(4) Uani 1 1 d . . . . .
H16 H 0.498690 -0.022550 0.577703 0.024 Uiso 1 1 calc R U . . .
C17 C 0.46884(7) 0.1633(2) 0.55383(10) 0.0180(4) Uani 1 1 d . . . . .
H17 H 0.444707 0.130709 0.519134 0.022 Uiso 1 1 calc R U . . .
C18 C 0.47173(6) 0.3020(2) 0.56983(9) 0.0142(4) Uani 1 1 d . . . . .
H18 H 0.449561 0.364323 0.546268 0.017 Uiso 1 1 calc R U . . .
C19 C 0.40856(6) 0.3447(2) 0.66040(9) 0.0120(4) Uani 1 1 d . . . . .
C20 C 0.43491(6) 0.2337(2) 0.69033(9) 0.0132(4) Uani 1 1 d . . . . .
H20 H 0.461864 0.250126 0.723678 0.016 Uiso 1 1 calc R U . . .
C21 C 0.42199(7) 0.0996(2) 0.6717(1) 0.0175(4) Uani 1 1 d . . . . .
H21 H 0.439869 0.024319 0.692418 0.021 Uiso 1 1 calc R U . . .
C22 C 0.38283(7) 0.0764(2) 0.62264(10) 0.0204(4) Uani 1 1 d . . . . .
H22 H 0.373723 -0.015230 0.610016 0.024 Uiso 1 1 calc R U . . .
C23 C 0.35680(7) 0.1861(2) 0.5918(1) 0.0215(4) Uani 1 1 d . . . . .
H23 H 0.330231 0.169294 0.557780 0.026 Uiso 1 1 calc R U . . .
C24 C 0.36943(7) 0.3199(2) 0.61044(10) 0.0177(4) Uani 1 1 d . . . . .
H24 H 0.351529 0.394715 0.589313 0.021 Uiso 1 1 calc R U . . .
C25 C 0.38267(6) 0.5994(2) 0.70746(9) 0.0122(4) Uani 1 1 d . . . . .
C26 C 0.35268(6) 0.5199(2) 0.72605(10) 0.0166(4) Uani 1 1 d . . . . .
H26 H 0.355321 0.422523 0.728266 0.020 Uiso 1 1 calc R U . . .
C27 C 0.31899(7) 0.5854(2) 0.7412(1) 0.0212(4) Uani 1 1 d . . . . .
H27 H 0.298158 0.532358 0.753373 0.025 Uiso 1 1 calc R U . . .
C28 C 0.31544(7) 0.7270(2) 0.73878(10) 0.0214(4) Uani 1 1 d . . . . .
H28 H 0.292057 0.770597 0.748913 0.026 Uiso 1 1 calc R U . . .
C29 C 0.34582(7) 0.8060(2) 0.72162(10) 0.0200(4) Uani 1 1 d . . . . .
H29 H 0.343349 0.903511 0.720474 0.024 Uiso 1 1 calc R U . . .
C30 C 0.37966(6) 0.7432(2) 0.70620(9) 0.0155(4) Uani 1 1 d . . . . .
H30 H 0.400690 0.797048 0.694846 0.019 Uiso 1 1 calc R U . . .
P1A P 0.67568(2) 0.17609(6) 0.67946(3) 0.01868(11) Uani 1 1 d . . . . .
F1A F 0.64658(5) 0.31092(15) 0.65569(7) 0.0367(4) Uani 1 1 d . . . . .
F2A F 0.70450(5) 0.04086(15) 0.70306(7) 0.0339(3) Uani 1 1 d . . . . .
F3A F 0.70660(5) 0.22118(16) 0.63934(8) 0.0384(4) Uani 1 1 d . . . . .
F4A F 0.64427(5) 0.13226(18) 0.71928(7) 0.0402(4) Uani 1 1 d . . . . .
F5A F 0.70654(5) 0.25802(16) 0.73999(7) 0.0358(3) Uani 1 1 d . . . . .
F6A F 0.64488(5) 0.09409(16) 0.61859(7) 0.0366(4) Uani 1 1 d . . . . .
N1S N 0.70311(7) 0.1306(3) 0.46817(12) 0.0396(6) Uani 1 1 d . . . . .
C1S C 0.72516(8) 0.0852(3) 0.51490(13) 0.0358(6) Uani 1 1 d . . . . .
C2S C 0.75374(12) 0.0265(4) 0.57429(16) 0.0633(11) Uani 1 1 d . . . . .
H2SA H 0.768969 -0.054073 0.564966 0.095 Uiso 1 1 calc R U . . .
H2SB H 0.736007 -0.001254 0.600854 0.095 Uiso 1 1 calc R U . . .
H2SC H 0.775512 0.095323 0.597140 0.095 Uiso 1 1 calc R U . . .
N2S N 0.79185(9) 0.1430(4) 0.96650(13) 0.0646(9) Uani 1 1 d . . . . .
C3S C 0.77198(8) 0.0916(3) 0.92037(12) 0.0344(6) Uani 1 1 d . . . . .
C4S C 0.7468(1) 0.0262(3) 0.86161(13) 0.0415(7) Uani 1 1 d . . . . .
H4S1 H 0.734419 0.096528 0.828952 0.062 Uiso 1 1 calc R U . . .
H4S2 H 0.722810 -0.027285 0.868400 0.062 Uiso 1 1 calc R U . . .
H4S3 H 0.765995 -0.035198 0.847407 0.062 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
P2 Au1 P2 172.87(2) . 2_656 ?
P2 Au1 P1 80.567(16) . . ?
P2 Au1 P1 99.153(16) 2_656 . ?
P2 Au1 P1 99.154(16) . 2_656 ?
P2 Au1 P1 80.572(16) 2_656 2_656 ?
P1 Au1 P1 175.61(2) . 2_656 ?
P2 Au1 Cl1 93.565(12) . . ?
P2 Au1 Cl1 93.565(12) 2_656 . ?
P1 Au1 Cl1 92.196(12) . . ?
P1 Au1 Cl1 92.196(12) 2_656 . ?
C7 P1 C13 107.59(9) . . ?
C7 P1 C1 105.06(9) . . ?
C13 P1 C1 107.06(9) . . ?
C7 P1 Au1 122.71(6) . . ?
C13 P1 Au1 109.90(6) . . ?
C1 P1 Au1 103.41(6) . . ?
C25 P2 C19 108.15(9) . . ?
C25 P2 C2 105.16(9) . . ?
C19 P2 C2 106.98(9) . . ?
C25 P2 Au1 119.54(6) . . ?
C19 P2 Au1 111.98(6) . . ?
C2 P2 Au1 104.06(6) . . ?
C6 C1 C2 120.03(17) . . ?
C6 C1 P1 121.60(15) . . ?
C2 C1 P1 118.33(14) . . ?
C3 C2 C1 119.89(17) . . ?
C3 C2 P2 122.58(15) . . ?
C1 C2 P2 117.50(14) . . ?
C2 C3 C4 119.83(18) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.12(18) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.62(18) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.48(18) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C12 C7 C8 120.18(18) . . ?
C12 C7 P1 120.09(15) . . ?
C8 C7 P1 119.20(14) . . ?
C9 C8 C7 119.34(18) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.56(19) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.69(19) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 120.16(19) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C18 C13 C14 119.76(18) . . ?
C18 C13 P1 121.78(15) . . ?
C14 C13 P1 118.35(14) . . ?
C15 C14 C13 119.83(18) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.24(19) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 120.31(19) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.12(19) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 119.70(18) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C20 C19 C24 119.42(18) . . ?
C20 C19 P2 121.40(14) . . ?
C24 C19 P2 119.14(15) . . ?
C21 C20 C19 120.49(18) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 119.47(19) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.5(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.24(19) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 119.90(19) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C26 C25 C30 120.56(18) . . ?
C26 C25 P2 120.79(16) . . ?
C30 C25 P2 118.63(14) . . ?
C27 C26 C25 118.9(2) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.40(19) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C25 119.37(19) . . ?
C29 C30 H30 120.3 . . ?
C25 C30 H30 120.3 . . ?
F2A P1A F3A 90.56(9) . . ?
F2A P1A F1A 179.66(10) . . ?
F3A P1A F1A 89.64(9) . . ?
F2A P1A F5A 90.06(8) . . ?
F3A P1A F5A 90.17(9) . . ?
F1A P1A F5A 90.22(9) . . ?
F2A P1A F4A 90.11(9) . . ?
F3A P1A F4A 179.32(9) . . ?
F1A P1A F4A 89.68(9) . . ?
F5A P1A F4A 89.96(9) . . ?
F2A P1A F6A 89.93(8) . . ?
F3A P1A F6A 89.58(9) . . ?
F1A P1A F6A 89.79(9) . . ?
F5A P1A F6A 179.74(10) . . ?
F4A P1A F6A 90.29(9) . . ?
N1S C1S C2S 179.3(3) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N2S C3S C4S 179.8(4) . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 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 P2 2.3881(5) . ?
Au1 P2 2.3882(5) 2_656 ?
Au1 P1 2.3966(5) . ?
Au1 P1 2.3967(5) 2_656 ?
Au1 Cl1 2.7087(7) . ?
P1 C7 1.8012(19) . ?
P1 C13 1.8051(19) . ?
P1 C1 1.8054(19) . ?
P2 C25 1.7923(19) . ?
P2 C19 1.801(2) . ?
P2 C2 1.8154(19) . ?
C1 C6 1.396(3) . ?
C1 C2 1.398(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.384(3) . ?
C7 C8 1.395(3) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.396(3) . ?
C13 C14 1.400(3) . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.397(3) . ?
C19 C24 1.397(3) . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.396(3) . ?
C25 C30 1.399(3) . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
P1A F2A 1.5933(14) . ?
P1A F3A 1.5935(15) . ?
P1A F1A 1.5951(15) . ?
P1A F5A 1.5956(15) . ?
P1A F4A 1.5981(14) . ?
P1A F6A 1.6002(15) . ?
N1S C1S 1.135(4) . ?
C1S C2S 1.453(4) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N2S C3S 1.129(4) . ?
C3S C4S 1.437(4) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8 Cl1^a 0.95 2.81 3.667(2) 151.4 . yes
C8 H8 Cl1'^b 0.95 2.96 3.892(6) 166.1 . yes
C2S H2SA N2S 0.98 2.66 3.437(4) 136.2 6 yes
C4S H4S1 F5A 0.98 2.45 3.425(3) 174.0 . yes
C4S H4S2 N1S 0.98 2.68 3.466(4) 137.1 6_556 yes
C4S H4S3 F3A 0.98 2.51 3.322(4) 140.3 4_646 yes
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
C7 P1 C1 C6 22.90(18) . . . . ?
C13 P1 C1 C6 -91.30(17) . . . . ?
Au1 P1 C1 C6 152.65(15) . . . . ?
C7 P1 C1 C2 -159.26(15) . . . . ?
C13 P1 C1 C2 86.54(16) . . . . ?
Au1 P1 C1 C2 -29.51(16) . . . . ?
C6 C1 C2 C3 1.7(3) . . . . ?
P1 C1 C2 C3 -176.20(15) . . . . ?
C6 C1 C2 P2 -179.98(14) . . . . ?
P1 C1 C2 P2 2.1(2) . . . . ?
C25 P2 C2 C3 -28.74(19) . . . . ?
C19 P2 C2 C3 86.11(18) . . . . ?
Au1 P2 C2 C3 -155.20(15) . . . . ?
C25 P2 C2 C1 152.96(15) . . . . ?
C19 P2 C2 C1 -92.19(16) . . . . ?
Au1 P2 C2 C1 26.49(16) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
P2 C2 C3 C4 -179.81(15) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C4 C5 C6 C1 -1.2(3) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
P1 C1 C6 C5 177.48(15) . . . . ?
C13 P1 C7 C12 2.34(18) . . . . ?
C1 P1 C7 C12 -111.49(16) . . . . ?
Au1 P1 C7 C12 131.24(14) . . . . ?
C13 P1 C7 C8 174.02(15) . . . . ?
C1 P1 C7 C8 60.19(17) . . . . ?
Au1 P1 C7 C8 -57.08(17) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
P1 C7 C8 C9 -171.36(16) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C8 C7 C12 C11 -0.6(3) . . . . ?
P1 C7 C12 C11 170.98(15) . . . . ?
C10 C11 C12 C7 0.3(3) . . . . ?
C7 P1 C13 C18 -114.92(16) . . . . ?
C1 P1 C13 C18 -2.44(18) . . . . ?
Au1 P1 C13 C18 109.22(15) . . . . ?
C7 P1 C13 C14 68.83(16) . . . . ?
C1 P1 C13 C14 -178.69(14) . . . . ?
Au1 P1 C13 C14 -67.03(15) . . . . ?
C18 C13 C14 C15 -2.2(3) . . . . ?
P1 C13 C14 C15 174.16(15) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C16 C17 C18 -1.0(3) . . . . ?
C16 C17 C18 C13 0.3(3) . . . . ?
C14 C13 C18 C17 1.3(3) . . . . ?
P1 C13 C18 C17 -174.88(15) . . . . ?
C25 P2 C19 C20 -121.81(16) . . . . ?
C2 P2 C19 C20 125.37(16) . . . . ?
Au1 P2 C19 C20 11.97(17) . . . . ?
C25 P2 C19 C24 60.45(18) . . . . ?
C2 P2 C19 C24 -52.37(18) . . . . ?
Au1 P2 C19 C24 -165.77(14) . . . . ?
C24 C19 C20 C21 -1.4(3) . . . . ?
P2 C19 C20 C21 -179.13(15) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C20 C21 C22 C23 0.6(3) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C23 C24 C19 0.1(3) . . . . ?
C20 C19 C24 C23 1.0(3) . . . . ?
P2 C19 C24 C23 178.83(16) . . . . ?
C19 P2 C25 C26 20.08(18) . . . . ?
C2 P2 C25 C26 134.12(16) . . . . ?
Au1 P2 C25 C26 -109.60(15) . . . . ?
C19 P2 C25 C30 -158.39(15) . . . . ?
C2 P2 C25 C30 -44.35(17) . . . . ?
Au1 P2 C25 C30 71.93(16) . . . . ?
C30 C25 C26 C27 2.1(3) . . . . ?
P2 C25 C26 C27 -176.33(15) . . . . ?
C25 C26 C27 C28 -0.8(3) . . . . ?
C26 C27 C28 C29 -0.6(3) . . . . ?
C27 C28 C29 C30 0.6(3) . . . . ?
C28 C29 C30 C25 0.6(3) . . . . ?
C26 C25 C30 C29 -2.0(3) . . . . ?
P2 C25 C30 C29 176.45(15) . . . . ?
