#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:53:13 +0300 (Mon, 06 Jul 2020) $
#$Revision: 254000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240476.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_7240476
loop_
_publ_author_name
'Mihaly, Joseph J.'
'Phillips, Alexis T.'
'Stewart, David J.'
'Marsh, Zachary M.'
'McCleese, Christopher L.'
'Haley, Joy E.'
'Zeller, Matthias'
'Grusenmeyer, Tod A.'
'Gray, Thomas G.'
_publ_section_title
;
 Synthesis and photophysics of gold(i) alkynyls bearing a
 benzothiazole-2,7-fluorenyl moiety: a comparative study analyzing
 influence of ancillary ligand, bridging moiety, and number of metal
 centers on photophysical properties.
;
_journal_issue                   21
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11915
_journal_page_last               11927
_journal_paper_doi               10.1039/d0cp01539c
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C42 H53 Au N P S'
_chemical_formula_weight         831.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc22cdsn
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-21 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                104.775(2)
_cell_angle_beta                 104.891(2)
_cell_angle_gamma                111.277(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5710(8)
_cell_length_b                   12.7256(8)
_cell_length_c                   13.7715(9)
_cell_measurement_reflns_used    9760
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.2676
_cell_measurement_theta_min      2.5688
_cell_volume                     1829.6(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            90033
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.295
_diffrn_reflns_theta_min         2.569
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    4.152
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       fragment
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.460
_exptl_crystal_size_min          0.360
_refine_diff_density_max         4.223
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.00333(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         14030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0215
_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)+(0.0118P)²+1.9569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12735
_reflns_number_total             14030
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cp01539c2.cif
_cod_data_source_block           JJM_1_200_0m
_cod_depositor_comments
'Adding full bibliography for 7240475--7240477.cif.'
_cod_database_code               7240476
_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.
;
_shelx_estimated_absorpt_t_min   0.226
_shelx_estimated_absorpt_t_max   0.316
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.51113(15) -0.00989(14) 0.26515(12) 0.0138(3) Uani 1 1 d . . . . .
C2 C 0.56328(15) 0.10573(15) 0.34623(13) 0.0160(3) Uani 1 1 d . . . . .
H2 H 0.544200 0.114895 0.409348 0.019 Uiso 1 1 calc R U . . .
C3 C 0.64402(15) 0.20974(15) 0.33649(13) 0.0148(3) Uani 1 1 d . . . . .
C4 C 0.67063(17) 0.19179(16) 0.24259(14) 0.0201(3) Uani 1 1 d . . . . .
H4 H 0.723874 0.260919 0.233995 0.024 Uiso 1 1 calc R U . . .
C5 C 0.62188(18) 0.07622(16) 0.16128(14) 0.0208(3) Uani 1 1 d . . . . .
H5 H 0.642495 0.066531 0.098954 0.025 Uiso 1 1 calc R U . . .
C6 C 0.54244(16) -0.02451(15) 0.17340(13) 0.0163(3) Uani 1 1 d . . . . .
C7 C 0.48213(16) -0.15508(15) 0.10523(13) 0.0164(3) Uani 1 1 d . . . . .
C8 C 0.48546(18) -0.21688(16) 0.00769(14) 0.0211(3) Uani 1 1 d . . . . .
H8 H 0.530013 -0.173201 -0.027218 0.025 Uiso 1 1 calc R U . . .
C9 C 0.42220(18) -0.34381(16) -0.03744(14) 0.0209(3) Uani 1 1 d . . . . .
H9 H 0.423162 -0.387030 -0.104294 0.025 Uiso 1 1 calc R U . . .
C10 C 0.35724(16) -0.40912(15) 0.01348(13) 0.0166(3) Uani 1 1 d . . . . .
C11 C 0.35325(16) -0.34632(15) 0.11093(13) 0.0169(3) Uani 1 1 d . . . . .
H11 H 0.308618 -0.390020 0.145774 0.020 Uiso 1 1 calc R U . . .
C12 C 0.41496(15) -0.22007(15) 0.15584(13) 0.0153(3) Uani 1 1 d . . . . .
C13 C 0.42019(15) -0.13277(14) 0.25791(13) 0.0155(3) Uani 1 1 d . . . . .
C14 C 0.28821(17) -0.14329(18) 0.23316(16) 0.0236(3) Uani 1 1 d . . . . .
H14A H 0.266141 -0.120661 0.169916 0.028 Uiso 1 1 calc R U . . .
H14B H 0.229302 -0.230094 0.211033 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2691(2) -0.0663(2) 0.32501(19) 0.0313(4) Uani 1 1 d . . . . .
H15A H 0.328542 0.019851 0.349881 0.047 Uiso 1 1 calc R U . . .
H15B H 0.281821 -0.093360 0.385698 0.047 Uiso 1 1 calc R U . . .
H15C H 0.184612 -0.075848 0.298649 0.047 Uiso 1 1 calc R U . . .
C16 C 0.46312(19) -0.16005(17) 0.35939(14) 0.0217(3) Uani 1 1 d . . . . .
H16A H 0.472168 -0.095411 0.423557 0.026 Uiso 1 1 calc R U . . .
H16B H 0.397862 -0.238650 0.350635 0.026 Uiso 1 1 calc R U . . .
C17 C 0.5844(2) -0.1674(2) 0.38193(17) 0.0318(4) Uani 1 1 d . . . . .
H17A H 0.575143 -0.234544 0.320921 0.048 Uiso 1 1 calc R U . . .
H17B H 0.606588 -0.182256 0.448971 0.048 Uiso 1 1 calc R U . . .
H17C H 0.649844 -0.090220 0.390459 0.048 Uiso 1 1 calc R U . . .
C18 C 0.29522(16) -0.54300(15) -0.03275(13) 0.0173(3) Uani 1 1 d . . . . .
C19 C 0.17297(19) -0.73365(17) -0.06225(15) 0.0248(4) Uani 1 1 d . . . . .
C20 C 0.0828(3) -0.8308(2) -0.0536(2) 0.0448(7) Uani 1 1 d . . . . .
H20 H 0.039658 -0.815977 -0.008560 0.054 Uiso 1 1 calc R U . . .
C21 C 0.0575(3) -0.9493(2) -0.1121(2) 0.0533(8) Uani 1 1 d . . . . .
H21 H -0.003599 -1.016014 -0.106864 0.064 Uiso 1 1 calc R U . . .
C22 C 0.1201(3) -0.97202(19) -0.17831(19) 0.0422(6) Uani 1 1 d . . . . .
H22 H 0.101769 -1.053980 -0.216741 0.051 Uiso 1 1 calc R U . . .
C23 C 0.2082(2) -0.87778(18) -0.18922(17) 0.0311(4) Uani 1 1 d . . . . .
H23 H 0.250875 -0.893407 -0.234542 0.037 Uiso 1 1 calc R U . . .
C24 C 0.23261(18) -0.75875(16) -0.13143(15) 0.0220(3) Uani 1 1 d . . . . .
C25 C 0.71055(15) 0.61120(15) 0.63915(14) 0.0166(3) Uani 1 1 d . . . . .
H25 H 0.643555 0.593255 0.570298 0.020 Uiso 1 1 calc R U . . .
C26 C 0.64578(18) 0.52693(17) 0.69023(17) 0.0232(3) Uani 1 1 d . . . . .
H26A H 0.614781 0.440620 0.642460 0.028 Uiso 1 1 calc R U . . .
H26B H 0.706027 0.543420 0.761583 0.028 Uiso 1 1 calc R U . . .
C27 C 0.5376(2) 0.5471(2) 0.70601(19) 0.0295(4) Uani 1 1 d . . . . .
H27A H 0.473292 0.522191 0.633931 0.035 Uiso 1 1 calc R U . . .
H27B H 0.500250 0.495067 0.742697 0.035 Uiso 1 1 calc R U . . .
C28 C 0.5795(2) 0.6802(2) 0.77379(17) 0.0284(4) Uani 1 1 d . . . . .
H28A H 0.506609 0.691368 0.778011 0.034 Uiso 1 1 calc R U . . .
H28B H 0.636022 0.702341 0.848773 0.034 Uiso 1 1 calc R U . . .
C29 C 0.6456(2) 0.7643(2) 0.72444(18) 0.0285(4) Uani 1 1 d . . . . .
H29A H 0.675910 0.850371 0.772368 0.034 Uiso 1 1 calc R U . . .
H29B H 0.586240 0.748166 0.652775 0.034 Uiso 1 1 calc R U . . .
C30 C 0.75493(18) 0.74564(17) 0.70978(17) 0.0245(4) Uani 1 1 d . . . . .
H30A H 0.818110 0.768704 0.781894 0.029 Uiso 1 1 calc R U . . .
H30B H 0.793463 0.798893 0.674517 0.029 Uiso 1 1 calc R U . . .
C31 C 0.94371(16) 0.57788(16) 0.70946(13) 0.0175(3) Uani 1 1 d . . . . .
H31 H 1.012336 0.580745 0.684478 0.021 Uiso 1 1 calc R U . . .
C32 C 1.0016(2) 0.69310(18) 0.81338(15) 0.0283(4) Uani 1 1 d . . . . .
H32A H 1.036072 0.766191 0.796280 0.034 Uiso 1 1 calc R U . . .
H32B H 0.936387 0.696886 0.839859 0.034 Uiso 1 1 calc R U . . .
C33 C 1.1041(2) 0.6953(2) 0.90314(16) 0.0310(4) Uani 1 1 d . . . . .
H33A H 1.173997 0.701267 0.880412 0.037 Uiso 1 1 calc R U . . .
H33B H 1.135067 0.767956 0.970319 0.037 Uiso 1 1 calc R U . . .
C34 C 1.05589(19) 0.5803(2) 0.92613(16) 0.0274(4) Uani 1 1 d . . . . .
H34A H 1.123665 0.582265 0.983571 0.033 Uiso 1 1 calc R U . . .
H34B H 0.989342 0.576860 0.953032 0.033 Uiso 1 1 calc R U . . .
C35 C 1.0058(2) 0.4674(2) 0.82382(17) 0.0286(4) Uani 1 1 d . . . . .
H35A H 0.974926 0.393341 0.840313 0.034 Uiso 1 1 calc R U . . .
H35B H 1.073300 0.469161 0.798727 0.034 Uiso 1 1 calc R U . . .
C36 C 0.90077(18) 0.46175(18) 0.73354(16) 0.0252(4) Uani 1 1 d . . . . .
H36A H 0.830206 0.452317 0.756026 0.030 Uiso 1 1 calc R U . . .
H36B H 0.872052 0.389615 0.666575 0.030 Uiso 1 1 calc R U . . .
C37 C 0.90385(15) 0.69666(15) 0.55699(13) 0.0160(3) Uani 1 1 d . . . . .
H37 H 0.942138 0.774727 0.622133 0.019 Uiso 1 1 calc R U . . .
C38 C 1.00756(18) 0.68509(19) 0.52380(18) 0.0256(4) Uani 1 1 d . . . . .
H38A H 0.972209 0.608150 0.459488 0.031 Uiso 1 1 calc R U . . .
H38B H 1.067542 0.681757 0.584149 0.031 Uiso 1 1 calc R U . . .
C39 C 1.07456(19) 0.7940(2) 0.49648(19) 0.0305(4) Uani 1 1 d . . . . .
H39A H 1.116265 0.870044 0.562767 0.037 Uiso 1 1 calc R U . . .
H39B H 1.138867 0.783023 0.472313 0.037 Uiso 1 1 calc R U . . .
C40 C 0.9849(2) 0.8061(2) 0.40739(19) 0.0309(4) Uani 1 1 d . . . . .
H40A H 1.029699 0.880392 0.395377 0.037 Uiso 1 1 calc R U . . .
H40B H 0.950741 0.734488 0.338509 0.037 Uiso 1 1 calc R U . . .
C41 C 0.8797(2) 0.8141(2) 0.43806(19) 0.0295(4) Uani 1 1 d . . . . .
H41A H 0.819887 0.816484 0.376840 0.035 Uiso 1 1 calc R U . . .
H41B H 0.912972 0.890838 0.502046 0.035 Uiso 1 1 calc R U . . .
C42 C 0.81282(17) 0.70543(18) 0.46481(16) 0.0226(3) Uani 1 1 d . . . . .
H42A H 0.773424 0.629089 0.399092 0.027 Uiso 1 1 calc R U . . .
H42B H 0.746839 0.714879 0.487031 0.027 Uiso 1 1 calc R U . . .
Au1 Au 0.72510(2) 0.38075(2) 0.45674(2) 0.01484(2) Uani 1 1 d . . . . .
N1 N 0.21091(16) -0.61060(14) -0.00631(13) 0.0238(3) Uani 1 1 d . . . . .
P1 P 0.82247(4) 0.57071(4) 0.59473(3) 0.01357(7) Uani 1 1 d . . . . .
S1 S 0.33646(5) -0.62296(4) -0.12792(4) 0.02486(9) Uani 1 1 d . . . . .
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'
N N 0.0061 0.0033 '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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9DT02312G 2019
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
C2 C1 C6 119.66(15) . . ?
C2 C1 C13 129.67(14) . . ?
C6 C1 C13 110.67(13) . . ?
C1 C2 C3 121.13(14) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 117.50(15) . . ?
C4 C3 Au1 120.71(12) . . ?
C2 C3 Au1 121.76(11) . . ?
C5 C4 C3 122.47(16) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C6 C5 C4 118.57(15) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C1 120.64(15) . . ?
C5 C6 C7 130.85(15) . . ?
C1 C6 C7 108.48(14) . . ?
C8 C7 C12 120.49(15) . . ?
C8 C7 C6 130.97(15) . . ?
C12 C7 C6 108.52(14) . . ?
C9 C8 C7 118.53(16) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 121.31(15) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 119.83(15) . . ?
C9 C10 C18 120.68(15) . . ?
C11 C10 C18 119.48(15) . . ?
C12 C11 C10 119.23(15) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C7 120.60(14) . . ?
C11 C12 C13 128.62(15) . . ?
C7 C12 C13 110.76(14) . . ?
C12 C13 C1 101.20(12) . . ?
C12 C13 C16 113.02(14) . . ?
C1 C13 C16 113.15(14) . . ?
C12 C13 C14 106.84(13) . . ?
C1 C13 C14 111.32(14) . . ?
C16 C13 C14 110.80(14) . . ?
C15 C14 C13 116.70(16) . . ?
C15 C14 H14A 108.1 . . ?
C13 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
C13 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C13 114.57(15) . . ?
C17 C16 H16A 108.6 . . ?
C13 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C13 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C10 124.53(15) . . ?
N1 C18 S1 115.43(13) . . ?
C10 C18 S1 120.02(13) . . ?
N1 C19 C20 125.32(19) . . ?
N1 C19 C24 115.49(16) . . ?
C20 C19 C24 119.19(18) . . ?
C21 C20 C19 118.8(2) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 121.1(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 117.7(2) . . ?
C22 C23 H23 121.2 . . ?
C24 C23 H23 121.2 . . ?
C23 C24 C19 122.02(18) . . ?
C23 C24 S1 128.72(16) . . ?
C19 C24 S1 109.24(13) . . ?
C26 C25 C30 110.35(14) . . ?
C26 C25 P1 112.47(12) . . ?
C30 C25 P1 117.86(12) . . ?
C26 C25 H25 105.0 . . ?
C30 C25 H25 105.0 . . ?
P1 C25 H25 105.0 . . ?
C27 C26 C25 110.89(15) . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 111.41(17) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 C27 111.09(16) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C30 111.73(16) . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 C25 110.10(16) . . ?
C29 C30 H30A 109.6 . . ?
C25 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C25 C30 H30B 109.6 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C36 111.37(15) . . ?
C32 C31 P1 114.82(12) . . ?
C36 C31 P1 112.39(12) . . ?
C32 C31 H31 105.8 . . ?
C36 C31 H31 105.8 . . ?
P1 C31 H31 105.8 . . ?
C33 C32 C31 112.03(17) . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C32 110.39(17) . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C33 110.58(16) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 110.75(17) . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 C31 110.95(16) . . ?
C35 C36 H36A 109.4 . . ?
C31 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C31 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C42 109.57(14) . . ?
C38 C37 P1 112.82(12) . . ?
C42 C37 P1 110.87(12) . . ?
C38 C37 H37 107.8 . . ?
C42 C37 H37 107.8 . . ?
P1 C37 H37 107.8 . . ?
C37 C38 C39 110.65(16) . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C38 111.38(17) . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C41 C40 C39 110.96(17) . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 C42 111.50(16) . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C41 C42 C37 110.63(16) . . ?
C41 C42 H42A 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C3 Au1 P1 177.63(5) . . ?
C18 N1 C19 110.49(15) . . ?
C37 P1 C31 105.01(8) . . ?
C37 P1 C25 104.17(7) . . ?
C31 P1 C25 111.60(8) . . ?
C37 P1 Au1 114.26(5) . . ?
C31 P1 Au1 110.02(6) . . ?
C25 P1 Au1 111.53(6) . . ?
C24 S1 C18 89.32(9) . . ?
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
C1 C2 1.388(2) . ?
C1 C6 1.405(2) . ?
C1 C13 1.525(2) . ?
C2 C3 1.409(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(2) . ?
C3 Au1 2.0498(16) . ?
C4 C5 1.395(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.463(2) . ?
C7 C8 1.392(2) . ?
C7 C12 1.404(2) . ?
C8 C9 1.389(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(2) . ?
C10 C18 1.464(2) . ?
C11 C12 1.381(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.522(2) . ?
C13 C16 1.536(2) . ?
C13 C14 1.553(2) . ?
C14 C15 1.521(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.519(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N1 1.301(2) . ?
C18 S1 1.7532(17) . ?
C19 N1 1.388(2) . ?
C19 C20 1.398(3) . ?
C19 C24 1.399(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(3) . ?
C23 H23 0.9500 . ?
C24 S1 1.7265(19) . ?
C25 C26 1.534(2) . ?
C25 C30 1.538(2) . ?
C25 P1 1.8512(17) . ?
C25 H25 1.0000 . ?
C26 C27 1.530(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.521(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.521(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.530(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.532(3) . ?
C31 C36 1.532(2) . ?
C31 P1 1.8481(17) . ?
C31 H31 1.0000 . ?
C32 C33 1.526(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.517(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.517(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.528(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.530(2) . ?
C37 C42 1.534(2) . ?
C37 P1 1.8422(17) . ?
C37 H37 1.0000 . ?
C38 C39 1.534(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.520(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.517(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.526(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
Au1 P1 2.2950(4) . ?
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
C6 C1 C2 C3 2.2(2) . . . . ?
C13 C1 C2 C3 -178.35(16) . . . . ?
C1 C2 C3 C4 -0.7(2) . . . . ?
C1 C2 C3 Au1 -178.59(12) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
Au1 C3 C4 C5 176.98(14) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C4 C5 C6 C7 -177.16(18) . . . . ?
C2 C1 C6 C5 -2.2(3) . . . . ?
C13 C1 C6 C5 178.30(16) . . . . ?
C2 C1 C6 C7 176.03(15) . . . . ?
C13 C1 C6 C7 -3.49(19) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C1 C6 C7 C8 -178.69(19) . . . . ?
C5 C6 C7 C12 177.48(19) . . . . ?
C1 C6 C7 C12 -0.49(19) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?
C6 C7 C8 C9 177.30(18) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C8 C9 C10 C11 1.2(3) . . . . ?
C8 C9 C10 C18 -177.48(17) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C18 C10 C11 C12 178.11(16) . . . . ?
C10 C11 C12 C7 -0.7(3) . . . . ?
C10 C11 C12 C13 177.69(16) . . . . ?
C8 C7 C12 C11 1.3(3) . . . . ?
C6 C7 C12 C11 -177.09(15) . . . . ?
C8 C7 C12 C13 -177.28(16) . . . . ?
C6 C7 C12 C13 4.29(19) . . . . ?
C11 C12 C13 C1 175.54(17) . . . . ?
C7 C12 C13 C1 -5.97(18) . . . . ?
C11 C12 C13 C16 54.2(2) . . . . ?
C7 C12 C13 C16 -127.28(16) . . . . ?
C11 C12 C13 C14 -67.9(2) . . . . ?
C7 C12 C13 C14 110.59(16) . . . . ?
C2 C1 C13 C12 -173.80(16) . . . . ?
C6 C1 C13 C12 5.66(17) . . . . ?
C2 C1 C13 C16 -52.6(2) . . . . ?
C6 C1 C13 C16 126.88(15) . . . . ?
C2 C1 C13 C14 73.0(2) . . . . ?
C6 C1 C13 C14 -107.56(16) . . . . ?
C12 C13 C14 C15 178.39(16) . . . . ?
C1 C13 C14 C15 -72.0(2) . . . . ?
C16 C13 C14 C15 54.9(2) . . . . ?
C12 C13 C16 C17 52.9(2) . . . . ?
C1 C13 C16 C17 -61.4(2) . . . . ?
C14 C13 C16 C17 172.80(16) . . . . ?
C9 C10 C18 N1 -163.64(18) . . . . ?
C11 C10 C18 N1 17.7(3) . . . . ?
C9 C10 C18 S1 18.2(2) . . . . ?
C11 C10 C18 S1 -160.47(13) . . . . ?
N1 C19 C20 C21 -177.9(3) . . . . ?
C24 C19 C20 C21 1.6(4) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C21 C22 C23 -0.8(5) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 C19 1.6(3) . . . . ?
C22 C23 C24 S1 179.94(19) . . . . ?
N1 C19 C24 C23 177.11(19) . . . . ?
C20 C19 C24 C23 -2.4(3) . . . . ?
N1 C19 C24 S1 -1.5(2) . . . . ?
C20 C19 C24 S1 178.9(2) . . . . ?
C30 C25 C26 C27 56.9(2) . . . . ?
P1 C25 C26 C27 -169.27(14) . . . . ?
C25 C26 C27 C28 -55.9(2) . . . . ?
C26 C27 C28 C29 55.0(2) . . . . ?
C27 C28 C29 C30 -55.8(2) . . . . ?
C28 C29 C30 C25 56.8(2) . . . . ?
C26 C25 C30 C29 -57.0(2) . . . . ?
P1 C25 C30 C29 171.93(13) . . . . ?
C36 C31 C32 C33 53.0(2) . . . . ?
P1 C31 C32 C33 -177.82(14) . . . . ?
C31 C32 C33 C34 -55.3(2) . . . . ?
C32 C33 C34 C35 58.2(2) . . . . ?
C33 C34 C35 C36 -59.3(2) . . . . ?
C34 C35 C36 C31 56.5(2) . . . . ?
C32 C31 C36 C35 -53.2(2) . . . . ?
P1 C31 C36 C35 176.35(14) . . . . ?
C42 C37 C38 C39 57.6(2) . . . . ?
P1 C37 C38 C39 -178.35(14) . . . . ?
C37 C38 C39 C40 -56.7(2) . . . . ?
C38 C39 C40 C41 55.0(3) . . . . ?
C39 C40 C41 C42 -55.4(3) . . . . ?
C40 C41 C42 C37 57.1(2) . . . . ?
C38 C37 C42 C41 -57.9(2) . . . . ?
P1 C37 C42 C41 176.97(13) . . . . ?
C10 C18 N1 C19 -178.38(17) . . . . ?
S1 C18 N1 C19 -0.2(2) . . . . ?
C20 C19 N1 C18 -179.4(2) . . . . ?
C24 C19 N1 C18 1.1(3) . . . . ?
C38 C37 P1 C31 59.09(14) . . . . ?
C42 C37 P1 C31 -177.59(12) . . . . ?
C38 C37 P1 C25 176.52(13) . . . . ?
C42 C37 P1 C25 -60.15(14) . . . . ?
C38 C37 P1 Au1 -61.54(14) . . . . ?
C42 C37 P1 Au1 61.78(13) . . . . ?
C32 C31 P1 C37 65.66(15) . . . . ?
C36 C31 P1 C37 -165.68(13) . . . . ?
C32 C31 P1 C25 -46.60(16) . . . . ?
C36 C31 P1 C25 82.06(14) . . . . ?
C32 C31 P1 Au1 -170.95(12) . . . . ?
C36 C31 P1 Au1 -42.28(14) . . . . ?
C26 C25 P1 C37 -171.57(13) . . . . ?
C30 C25 P1 C37 -41.45(15) . . . . ?
C26 C25 P1 C31 -58.79(15) . . . . ?
C30 C25 P1 C31 71.33(15) . . . . ?
C26 C25 P1 Au1 64.71(13) . . . . ?
C30 C25 P1 Au1 -165.18(12) . . . . ?
C23 C24 S1 C18 -177.4(2) . . . . ?
C19 C24 S1 C18 1.15(15) . . . . ?
N1 C18 S1 C24 -0.61(15) . . . . ?
C10 C18 S1 C24 177.70(15) . . . . ?
