#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:02:34 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257564 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705207.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_7705207
loop_
_publ_author_name
'Siewert, Jan-Erik'
'Schumann, André'
'Fischer, Malte'
'Schmidt, Christoph'
'Taeufer, Tobias'
'Hering-Junghans, Christian'
_publ_section_title
;
 Terphenyl(bisamino)phosphines: electron-rich ligands for gold-catalysis.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12354
_journal_page_last               12364
_journal_paper_doi               10.1039/d0dt02435j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C33 H45 Au F3 N2 O3 P S'
_chemical_formula_sum            'C33 H45 Au F3 N2 O3 P S'
_chemical_formula_weight         834.70
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-07 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.2050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.4006(15)
_cell_length_b                   12.4031(5)
_cell_length_c                   16.3034(6)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      2.44
_cell_volume                     6765.2(5)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            72729
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.751
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.510
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.174
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         9877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0159
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0188P)²+7.1019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9016
_reflns_number_total             9877
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02435j2.cif
_cod_data_source_block           ax1665_TerP_NEt2_2_Au_OTf_cmp3b
_cod_depositor_comments
'Adding full bibliography for 7705201--7705209.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7705207
_shelx_shelxl_version_number     2014/7
_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   0.254
_shelx_estimated_absorpt_t_max   0.507
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 0.38898(2) 0.95759(2) 0.55807(2) 0.01753(2) Uani 1 1 d . . . . .
S1 S 0.41376(2) 0.71471(3) 0.54132(3) 0.02797(9) Uani 1 1 d . . . . .
P1 P 0.37407(2) 1.13042(3) 0.52781(2) 0.01468(7) Uani 1 1 d . . . . .
N1 N 0.41513(4) 1.19024(10) 0.53066(8) 0.0177(2) Uani 1 1 d . . . . .
N2 N 0.35967(4) 1.18706(10) 0.60240(8) 0.0184(2) Uani 1 1 d . . . . .
O1 O 0.40740(4) 0.79932(9) 0.59841(8) 0.0266(2) Uani 1 1 d . . . . .
O2 O 0.39592(5) 0.73759(13) 0.44820(10) 0.0471(4) Uani 1 1 d . . . . .
O3 O 0.40849(6) 0.60977(11) 0.56940(12) 0.0544(4) Uani 1 1 d . . . . .
C1 C 0.32862(4) 1.15075(11) 0.42361(9) 0.0153(3) Uani 1 1 d . . . . .
C2 C 0.29584(4) 1.08156(12) 0.41221(10) 0.0185(3) Uani 1 1 d . . . . .
C3 C 0.25870(5) 1.10138(14) 0.34388(11) 0.0257(3) Uani 1 1 d . . . . .
H3 H 0.2373 1.0566 0.3376 0.031 Uiso 1 1 calc R U . . .
C4 C 0.25309(5) 1.18626(15) 0.28534(12) 0.0281(3) Uani 1 1 d . . . . .
H4 H 0.2279 1.2009 0.2420 0.034 Uiso 1 1 calc R U . . .
C5 C 0.28535(5) 1.24879(13) 0.29204(11) 0.0239(3) Uani 1 1 d . . . . .
H5 H 0.2818 1.3038 0.2508 0.029 Uiso 1 1 calc R U . . .
C6 C 0.32340(4) 1.23234(12) 0.35890(10) 0.0182(3) Uani 1 1 d . . . . .
C7 C 0.29848(4) 0.97754(12) 0.46138(10) 0.0178(3) Uani 1 1 d . . . . .
C8 C 0.30912(4) 0.88474(13) 0.42592(10) 0.0195(3) Uani 1 1 d . . . . .
C9 C 0.31032(5) 0.78556(13) 0.46658(10) 0.0209(3) Uani 1 1 d . . . . .
H9 H 0.3170 0.7243 0.4425 0.025 Uiso 1 1 calc R U . . .
C10 C 0.30182(5) 0.77537(13) 0.54216(10) 0.0220(3) Uani 1 1 d . . . . .
C11 C 0.28935(5) 0.86665(13) 0.57329(10) 0.0218(3) Uani 1 1 d . . . . .
H11 H 0.2826 0.8606 0.6224 0.026 Uiso 1 1 calc R U . . .
C12 C 0.28670(4) 0.96721(12) 0.53300(10) 0.0197(3) Uani 1 1 d . . . . .
C13 C 0.31930(5) 0.89123(14) 0.34498(11) 0.0257(3) Uani 1 1 d . . . . .
H13A H 0.3288 0.8224 0.3348 0.039 Uiso 1 1 calc R U . . .
H13B H 0.3397 0.9445 0.3547 0.039 Uiso 1 1 calc R U . . .
H13C H 0.2959 0.9110 0.2939 0.039 Uiso 1 1 calc R U . . .
C14 C 0.26932(5) 1.05996(14) 0.56514(13) 0.0287(4) Uani 1 1 d . . . . .
H14A H 0.2419 1.0447 0.5541 0.043 Uiso 1 1 calc R U . . .
H14B H 0.2707 1.1243 0.5338 0.043 Uiso 1 1 calc R U . . .
H14C H 0.2842 1.0700 0.6280 0.043 Uiso 1 1 calc R U . . .
C15 C 0.30619(6) 0.66816(14) 0.58835(12) 0.0292(4) Uani 1 1 d . . . . .
H15A H 0.3098 0.6125 0.5512 0.044 Uiso 1 1 calc R U . . .
H15B H 0.2826 0.6535 0.5991 0.044 Uiso 1 1 calc R U . . .
H15C H 0.3290 0.6701 0.6441 0.044 Uiso 1 1 calc R U . . .
C16 C 0.35576(4) 1.30097(12) 0.35092(9) 0.0178(3) Uani 1 1 d . . . . .
C17 C 0.38238(5) 1.25442(12) 0.31764(10) 0.0192(3) Uani 1 1 d . . . . .
C18 C 0.41072(5) 1.31879(14) 0.30432(11) 0.0237(3) Uani 1 1 d . . . . .
H18 H 0.4283 1.2876 0.2826 0.028 Uiso 1 1 calc R U . . .
C19 C 0.41350(5) 1.42867(14) 0.32267(11) 0.0250(3) Uani 1 1 d . . . . .
C20 C 0.38615(5) 1.47394(13) 0.35202(11) 0.0243(3) Uani 1 1 d . . . . .
H20 H 0.3873 1.5476 0.3633 0.029 Uiso 1 1 calc R U . . .
C21 C 0.35694(5) 1.41253(12) 0.36521(10) 0.0207(3) Uani 1 1 d . . . . .
C22 C 0.37927(5) 1.13735(13) 0.29068(11) 0.0253(3) Uani 1 1 d . . . . .
H22A H 0.3540 1.1248 0.2422 0.038 Uiso 1 1 calc R U . . .
H22B H 0.3813 1.0930 0.3406 0.038 Uiso 1 1 calc R U . . .
H22C H 0.4005 1.1198 0.2721 0.038 Uiso 1 1 calc R U . . .
C23 C 0.44577(6) 1.49562(17) 0.31158(15) 0.0380(4) Uani 1 1 d . . . . .
H23A H 0.4390 1.5706 0.3102 0.057 Uiso 1 1 calc R U . . .
H23B H 0.4481 1.4764 0.2568 0.057 Uiso 1 1 calc R U . . .
H23C H 0.4708 1.4825 0.3607 0.057 Uiso 1 1 calc R U . . .
C24 C 0.32832(6) 1.46985(13) 0.39687(13) 0.0285(4) Uani 1 1 d . . . . .
H24A H 0.3429 1.5012 0.4544 0.043 Uiso 1 1 calc R U . . .
H24B H 0.3092 1.4192 0.4011 0.043 Uiso 1 1 calc R U . . .
H24C H 0.3146 1.5256 0.3552 0.043 Uiso 1 1 calc R U . . .
C25 C 0.44586(5) 1.12841(15) 0.51265(12) 0.0261(3) Uani 1 1 d . . . . .
H25A H 0.4565 1.1735 0.4786 0.031 Uiso 1 1 calc R U . . .
H25B H 0.4332 1.0667 0.4759 0.031 Uiso 1 1 calc R U . . .
C26 C 0.48035(6) 1.08871(18) 0.59564(15) 0.0416(5) Uani 1 1 d . . . . .
H26A H 0.4940 1.1493 0.6312 0.062 Uiso 1 1 calc R U . . .
H26B H 0.4986 1.0482 0.5784 0.062 Uiso 1 1 calc R U . . .
H26C H 0.4702 1.0435 0.6297 0.062 Uiso 1 1 calc R U . . .
C27 C 0.42209(5) 1.30679(13) 0.54192(11) 0.0236(3) Uani 1 1 d . . . . .
H27A H 0.3982 1.3407 0.5425 0.028 Uiso 1 1 calc R U . . .
H27B H 0.4262 1.3343 0.4905 0.028 Uiso 1 1 calc R U . . .
C28 C 0.45728(6) 1.34047(16) 0.62546(13) 0.0345(4) Uani 1 1 d . . . . .
H28A H 0.4549 1.3081 0.6767 0.052 Uiso 1 1 calc R U . . .
H28B H 0.4575 1.4175 0.6311 0.052 Uiso 1 1 calc R U . . .
H28C H 0.4817 1.3172 0.6215 0.052 Uiso 1 1 calc R U . . .
C29 C 0.33480(5) 1.28451(13) 0.58615(11) 0.0237(3) Uani 1 1 d . . . . .
H29A H 0.3095 1.2654 0.5890 0.028 Uiso 1 1 calc R U . . .
H29B H 0.3292 1.3100 0.5262 0.028 Uiso 1 1 calc R U . . .
C30 C 0.35333(6) 1.37606(15) 0.65114(13) 0.0349(4) Uani 1 1 d . . . . .
H30A H 0.3595 1.3515 0.7110 0.052 Uiso 1 1 calc R U . . .
H30B H 0.3348 1.4350 0.6379 0.052 Uiso 1 1 calc R U . . .
H30C H 0.3774 1.3996 0.6457 0.052 Uiso 1 1 calc R U . . .
C31 C 0.36981(5) 1.13540(14) 0.69019(10) 0.0238(3) Uani 1 1 d . . . . .
H31A H 0.3647 1.0587 0.6810 0.029 Uiso 1 1 calc R U . . .
H31B H 0.3521 1.1636 0.7165 0.029 Uiso 1 1 calc R U . . .
C32 C 0.41255(6) 1.15110(18) 0.75608(12) 0.0368(4) Uani 1 1 d . . . . .
H32A H 0.4304 1.1183 0.7331 0.055 Uiso 1 1 calc R U . . .
H32B H 0.4161 1.1182 0.8120 0.055 Uiso 1 1 calc R U . . .
H32C H 0.4183 1.2268 0.7649 0.055 Uiso 1 1 calc R U . . .
C33A C 0.4662(5) 0.7180(15) 0.5744(12) 0.045(2) Uani 0.60(3) 1 d . . P A 1
F1A F 0.4860(3) 0.6957(11) 0.6616(7) 0.070(2) Uani 0.60(3) 1 d . . P A 1
F2A F 0.4777(4) 0.6472(15) 0.5261(9) 0.073(3) Uani 0.60(3) 1 d . . P A 1
F3A F 0.4788(3) 0.8144(12) 0.5607(11) 0.091(3) Uani 0.60(3) 1 d . . P A 1
C33B C 0.4677(8) 0.7418(18) 0.5606(18) 0.045(2) Uani 0.40(3) 1 d . . P A 2
F1B F 0.4889(4) 0.733(2) 0.6432(14) 0.085(5) Uani 0.40(3) 1 d . . P A 2
F2B F 0.4800(6) 0.6683(17) 0.5206(15) 0.067(3) Uani 0.40(3) 1 d . . P A 2
F3B F 0.4704(6) 0.8382(11) 0.5321(15) 0.075(3) Uani 0.40(3) 1 d . . P A 2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Au1 P1 174.42(4) . . ?
O3 S1 O2 117.65(11) . . ?
O3 S1 O1 111.91(9) . . ?
O2 S1 O1 114.23(8) . . ?
O3 S1 C33A 101.0(6) . . ?
O2 S1 C33A 107.7(6) . . ?
O1 S1 C33A 102.1(6) . . ?
O3 S1 C33B 111.9(7) . . ?
O2 S1 C33B 98.5(8) . . ?
O1 S1 C33B 100.3(8) . . ?
N1 P1 N2 109.44(7) . . ?
N1 P1 C1 115.66(6) . . ?
N2 P1 C1 100.83(6) . . ?
N1 P1 Au1 106.75(5) . . ?
N2 P1 Au1 111.50(5) . . ?
C1 P1 Au1 112.65(5) . . ?
C27 N1 C25 115.42(13) . . ?
C27 N1 P1 123.76(11) . . ?
C25 N1 P1 120.55(11) . . ?
C29 N2 C31 115.62(12) . . ?
C29 N2 P1 124.48(10) . . ?
C31 N2 P1 119.79(10) . . ?
S1 O1 Au1 125.23(7) . . ?
C6 C1 C2 118.27(13) . . ?
C6 C1 P1 125.79(11) . . ?
C2 C1 P1 115.82(10) . . ?
C3 C2 C1 119.86(14) . . ?
C3 C2 C7 114.60(13) . . ?
C1 C2 C7 125.09(13) . . ?
C4 C3 C2 121.31(15) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.08(15) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 122.12(15) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 118.96(14) . . ?
C5 C6 C16 114.83(13) . . ?
C1 C6 C16 126.11(13) . . ?
C12 C7 C8 119.44(14) . . ?
C12 C7 C2 123.21(14) . . ?
C8 C7 C2 116.94(13) . . ?
C9 C8 C7 119.30(14) . . ?
C9 C8 C13 119.51(14) . . ?
C7 C8 C13 121.19(14) . . ?
C10 C9 C8 121.83(15) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C11 C10 C9 117.98(14) . . ?
C11 C10 C15 121.53(15) . . ?
C9 C10 C15 120.49(15) . . ?
C10 C11 C12 121.94(14) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 119.18(14) . . ?
C11 C12 C14 118.72(14) . . ?
C7 C12 C14 122.02(14) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.25(14) . . ?
C21 C16 C6 121.31(14) . . ?
C17 C16 C6 118.96(13) . . ?
C18 C17 C16 119.43(14) . . ?
C18 C17 C22 118.91(14) . . ?
C16 C17 C22 121.55(14) . . ?
C17 C18 C19 121.75(15) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 118.10(15) . . ?
C20 C19 C23 121.32(17) . . ?
C18 C19 C23 120.58(17) . . ?
C19 C20 C21 121.97(15) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 119.34(15) . . ?
C20 C21 C24 117.84(14) . . ?
C16 C21 C24 122.80(14) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 114.55(15) . . ?
N1 C25 H25A 108.6 . . ?
C26 C25 H25A 108.6 . . ?
N1 C25 H25B 108.6 . . ?
C26 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 C28 115.31(14) . . ?
N1 C27 H27A 108.4 . . ?
C28 C27 H27A 108.4 . . ?
N1 C27 H27B 108.4 . . ?
C28 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C30 114.61(14) . . ?
N2 C29 H29A 108.6 . . ?
C30 C29 H29A 108.6 . . ?
N2 C29 H29B 108.6 . . ?
C30 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C31 C32 115.21(14) . . ?
N2 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
N2 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F3A C33A F1A 106.6(14) . . ?
F3A C33A F2A 106.4(11) . . ?
F1A C33A F2A 108.9(13) . . ?
F3A C33A S1 111.7(10) . . ?
F1A C33A S1 112.3(10) . . ?
F2A C33A S1 110.6(12) . . ?
F1B C33B F2B 107(2) . . ?
F1B C33B F3B 111(2) . . ?
F2B C33B F3B 112.2(19) . . ?
F1B C33B S1 108.5(13) . . ?
F2B C33B S1 109.5(19) . . ?
F3B C33B S1 108.8(16) . . ?
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 O1 2.0948(11) . ?
Au1 P1 2.2187(4) . ?
S1 O3 1.4176(15) . ?
S1 O2 1.4248(15) . ?
S1 O1 1.4802(12) . ?
S1 C33A 1.769(17) . ?
S1 C33B 1.89(2) . ?
P1 N1 1.6528(13) . ?
P1 N2 1.6580(13) . ?
P1 C1 1.8632(14) . ?
N1 C27 1.467(2) . ?
N1 C25 1.478(2) . ?
N2 C29 1.4704(19) . ?
N2 C31 1.4762(19) . ?
C1 C6 1.420(2) . ?
C1 C2 1.421(2) . ?
C2 C3 1.394(2) . ?
C2 C7 1.502(2) . ?
C3 C4 1.381(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(2) . ?
C5 H5 0.9300 . ?
C6 C16 1.500(2) . ?
C7 C12 1.399(2) . ?
C7 C8 1.409(2) . ?
C8 C9 1.390(2) . ?
C8 C13 1.507(2) . ?
C9 C10 1.389(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(2) . ?
C10 C15 1.505(2) . ?
C11 C12 1.395(2) . ?
C11 H11 0.9300 . ?
C12 C14 1.503(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.401(2) . ?
C16 C17 1.407(2) . ?
C17 C18 1.387(2) . ?
C17 C22 1.508(2) . ?
C18 C19 1.390(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(2) . ?
C19 C23 1.506(2) . ?
C20 C21 1.392(2) . ?
C20 H20 0.9300 . ?
C21 C24 1.510(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.520(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.515(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.518(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.515(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33A F3A 1.329(12) . ?
C33A F1A 1.345(18) . ?
C33A F2A 1.35(2) . ?
C33B F1B 1.27(3) . ?
C33B F2B 1.30(3) . ?
C33B F3B 1.299(17) . ?
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
N2 P1 N1 C27 -39.45(14) . . . . ?
C1 P1 N1 C27 73.54(14) . . . . ?
Au1 P1 N1 C27 -160.26(11) . . . . ?
N2 P1 N1 C25 146.74(12) . . . . ?
C1 P1 N1 C25 -100.27(12) . . . . ?
Au1 P1 N1 C25 25.93(13) . . . . ?
N1 P1 N2 C29 85.09(13) . . . . ?
C1 P1 N2 C29 -37.26(14) . . . . ?
Au1 P1 N2 C29 -157.04(11) . . . . ?
N1 P1 N2 C31 -98.75(12) . . . . ?
C1 P1 N2 C31 138.90(12) . . . . ?
Au1 P1 N2 C31 19.12(13) . . . . ?
O3 S1 O1 Au1 -153.68(11) . . . . ?
O2 S1 O1 Au1 -16.82(13) . . . . ?
C33A S1 O1 Au1 99.1(6) . . . . ?
C33B S1 O1 Au1 87.5(7) . . . . ?
N1 P1 C1 C6 -17.42(15) . . . . ?
N2 P1 C1 C6 100.47(13) . . . . ?
Au1 P1 C1 C6 -140.57(11) . . . . ?
N1 P1 C1 C2 166.64(11) . . . . ?
N2 P1 C1 C2 -75.47(12) . . . . ?
Au1 P1 C1 C2 43.49(12) . . . . ?
C6 C1 C2 C3 -6.2(2) . . . . ?
P1 C1 C2 C3 170.08(12) . . . . ?
C6 C1 C2 C7 165.73(14) . . . . ?
P1 C1 C2 C7 -18.0(2) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C7 C2 C3 C4 -171.50(16) . . . . ?
C2 C3 C4 C5 3.4(3) . . . . ?
C3 C4 C5 C6 -3.0(3) . . . . ?
C4 C5 C6 C1 -2.1(2) . . . . ?
C4 C5 C6 C16 174.48(16) . . . . ?
C2 C1 C6 C5 6.5(2) . . . . ?
P1 C1 C6 C5 -169.30(12) . . . . ?
C2 C1 C6 C16 -169.56(14) . . . . ?
P1 C1 C6 C16 14.6(2) . . . . ?
C3 C2 C7 C12 -85.14(19) . . . . ?
C1 C2 C7 C12 102.57(18) . . . . ?
C3 C2 C7 C8 87.47(17) . . . . ?
C1 C2 C7 C8 -84.82(19) . . . . ?
C12 C7 C8 C9 -4.3(2) . . . . ?
C2 C7 C8 C9 -177.24(13) . . . . ?
C12 C7 C8 C13 175.84(14) . . . . ?
C2 C7 C8 C13 2.9(2) . . . . ?
C7 C8 C9 C10 -0.9(2) . . . . ?
C13 C8 C9 C10 178.98(15) . . . . ?
C8 C9 C10 C11 4.2(2) . . . . ?
C8 C9 C10 C15 -175.68(15) . . . . ?
C9 C10 C11 C12 -2.4(2) . . . . ?
C15 C10 C11 C12 177.46(15) . . . . ?
C10 C11 C12 C7 -2.7(2) . . . . ?
C10 C11 C12 C14 174.34(15) . . . . ?
C8 C7 C12 C11 6.0(2) . . . . ?
C2 C7 C12 C11 178.47(14) . . . . ?
C8 C7 C12 C14 -170.86(14) . . . . ?
C2 C7 C12 C14 1.6(2) . . . . ?
C5 C6 C16 C21 69.10(19) . . . . ?
C1 C6 C16 C21 -114.65(17) . . . . ?
C5 C6 C16 C17 -102.86(17) . . . . ?
C1 C6 C16 C17 73.4(2) . . . . ?
C21 C16 C17 C18 3.6(2) . . . . ?
C6 C16 C17 C18 175.69(14) . . . . ?
C21 C16 C17 C22 -172.64(14) . . . . ?
C6 C16 C17 C22 -0.5(2) . . . . ?
C16 C17 C18 C19 -0.3(2) . . . . ?
C22 C17 C18 C19 176.04(15) . . . . ?
C17 C18 C19 C20 -2.2(2) . . . . ?
C17 C18 C19 C23 177.18(16) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C23 C19 C20 C21 -177.99(17) . . . . ?
C19 C20 C21 C16 1.9(2) . . . . ?
C19 C20 C21 C24 -179.63(16) . . . . ?
C17 C16 C21 C20 -4.3(2) . . . . ?
C6 C16 C21 C20 -176.28(14) . . . . ?
C17 C16 C21 C24 177.24(15) . . . . ?
C6 C16 C21 C24 5.3(2) . . . . ?
C27 N1 C25 C26 89.17(18) . . . . ?
P1 N1 C25 C26 -96.52(16) . . . . ?
C25 N1 C27 C28 -68.46(19) . . . . ?
P1 N1 C27 C28 117.44(15) . . . . ?
C31 N2 C29 C30 60.42(19) . . . . ?
P1 N2 C29 C30 -123.28(15) . . . . ?
C29 N2 C31 C32 -106.04(17) . . . . ?
P1 N2 C31 C32 77.48(17) . . . . ?
O3 S1 C33A F3A -175.0(11) . . . . ?
O2 S1 C33A F3A 61.1(13) . . . . ?
O1 S1 C33A F3A -59.5(12) . . . . ?
O3 S1 C33A F1A -55.2(11) . . . . ?
O2 S1 C33A F1A -179.1(9) . . . . ?
O1 S1 C33A F1A 60.3(11) . . . . ?
O3 S1 C33A F2A 66.7(10) . . . . ?
O2 S1 C33A F2A -57.2(10) . . . . ?
O1 S1 C33A F2A -177.8(9) . . . . ?
O3 S1 C33B F1B -59.9(19) . . . . ?
O2 S1 C33B F1B 175.6(15) . . . . ?
O1 S1 C33B F1B 58.9(16) . . . . ?
O3 S1 C33B F2B 56.0(18) . . . . ?
O2 S1 C33B F2B -68.5(16) . . . . ?
O1 S1 C33B F2B 174.8(15) . . . . ?
O3 S1 C33B F3B 178.9(15) . . . . ?
O2 S1 C33B F3B 54.5(19) . . . . ?
O1 S1 C33B F3B -62.2(18) . . . . ?
