#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:53:13 +0300 (Mon, 06 Jul 2020) $
#$Revision: 254000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240475.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_7240475
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 H35 Au N P S'
_chemical_formula_weight         813.70
_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.cc22cdrm
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-05-21 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                74.285(2)
_cell_angle_beta                 63.823(2)
_cell_angle_gamma                83.926(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8146(5)
_cell_length_b                   12.7494(6)
_cell_length_c                   12.7733(6)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.4026
_cell_measurement_theta_min      3.1799
_cell_volume                     1661.94(14)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2018/1 (Sheldrick, 2015, 2018), 
SHELXLE Rev882 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_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  0.0387
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51512
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.221
_diffrn_reflns_theta_min         3.300
_diffrn_source                   'sealed tube X-ray source'
_exptl_absorpt_coefficient_mu    4.569
_exptl_absorpt_correction_T_max  0.2694
_exptl_absorpt_correction_T_min  0.1998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.511
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.00179(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         12572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0262
_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)+(0.0178P)²+0.8482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10593
_reflns_number_total             12572
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cp01539c2.cif
_cod_data_source_block           JJM_1_122_0m
_cod_depositor_comments
'Adding full bibliography for 7240475--7240477.cif.'
_cod_original_cell_volume        1661.94(13)
_cod_database_code               7240475
_shelx_shelxl_version_number     2018/1
_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   0.323
_shelx_estimated_absorpt_t_max   0.633
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 0.07226(19) 0.24977(16) 0.59246(17) 0.0191(4) Uani 1 1 d . . . . .
C2 C 0.02688(18) 0.25371(15) 0.49641(16) 0.0178(3) Uani 1 1 d . . . . .
C3 C -0.04729(18) 0.33050(16) 0.45647(17) 0.0197(4) Uani 1 1 d . . . . .
H3 H -0.077805 0.390711 0.491336 0.024 Uiso 1 1 calc R U . . .
C4 C -0.07771(18) 0.32006(16) 0.36491(17) 0.0187(4) Uani 1 1 d . . . . .
C5 C -0.03291(18) 0.22826(17) 0.31816(17) 0.0208(4) Uani 1 1 d . . . . .
H5 H -0.054095 0.218951 0.257576 0.025 Uiso 1 1 calc R U . . .
C6 C 0.04119(18) 0.15063(16) 0.35723(17) 0.0200(4) Uani 1 1 d . . . . .
H6 H 0.069957 0.089216 0.324207 0.024 Uiso 1 1 calc R U . . .
C7 C 0.07235(17) 0.16458(15) 0.44546(16) 0.0175(3) Uani 1 1 d . . . . .
C8 C 0.15257(17) 0.10018(15) 0.49901(16) 0.0175(3) Uani 1 1 d . . . . .
C9 C 0.22063(19) 0.00675(16) 0.47627(18) 0.0208(4) Uani 1 1 d . . . . .
H9 H 0.218112 -0.026418 0.419088 0.025 Uiso 1 1 calc R U . . .
C10 C 0.29242(19) -0.03716(16) 0.53885(18) 0.0218(4) Uani 1 1 d . . . . .
H10 H 0.338961 -0.101365 0.524655 0.026 Uiso 1 1 calc R U . . .
C11 C 0.29719(18) 0.01168(16) 0.62228(17) 0.0193(4) Uani 1 1 d . . . . .
C12 C 0.22761(18) 0.10607(16) 0.64573(17) 0.0201(4) Uani 1 1 d . . . . .
H12 H 0.230101 0.139309 0.702876 0.024 Uiso 1 1 calc R U . . .
C13 C 0.15559(18) 0.14938(15) 0.58382(16) 0.0178(3) Uani 1 1 d . . . . .
C14 C -0.0394(2) 0.23446(18) 0.71964(18) 0.0253(4) Uani 1 1 d . . . . .
H14A H -0.005130 0.231760 0.778437 0.030 Uiso 1 1 calc R U . . .
H14B H -0.093745 0.299126 0.719710 0.030 Uiso 1 1 calc R U . . .
C15 C -0.1203(2) 0.13351(19) 0.7619(2) 0.0312(5) Uani 1 1 d . . . . .
H15A H -0.154846 0.134966 0.704499 0.047 Uiso 1 1 calc R U . . .
H15B H -0.189616 0.131693 0.841460 0.047 Uiso 1 1 calc R U . . .
H15C H -0.068828 0.068512 0.767227 0.047 Uiso 1 1 calc R U . . .
C16 C 0.1452(2) 0.35411(17) 0.5673(2) 0.0262(4) Uani 1 1 d . . . . .
H16A H 0.086767 0.416128 0.571577 0.031 Uiso 1 1 calc R U . . .
H16B H 0.172338 0.345830 0.632216 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2607(2) 0.3824(2) 0.4467(2) 0.0352(5) Uani 1 1 d . . . . .
H17A H 0.236200 0.387179 0.381589 0.053 Uiso 1 1 calc R U . . .
H17B H 0.323826 0.325615 0.444766 0.053 Uiso 1 1 calc R U . . .
H17C H 0.296328 0.452568 0.436113 0.053 Uiso 1 1 calc R U . . .
C18 C 0.37754(18) -0.03304(16) 0.68436(18) 0.0211(4) Uani 1 1 d . . . . .
C19 C 0.4889(2) -0.04391(18) 0.78817(19) 0.0260(4) Uani 1 1 d . . . . .
C20 C 0.5419(2) -0.0098(2) 0.8513(2) 0.0381(6) Uani 1 1 d . . . . .
H20 H 0.520852 0.058533 0.871214 0.046 Uiso 1 1 calc R U . . .
C21 C 0.6263(2) -0.0777(2) 0.8846(2) 0.0398(6) Uani 1 1 d . . . . .
H21 H 0.663486 -0.055361 0.927787 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6575(2) -0.1771(2) 0.8564(2) 0.0334(5) Uani 1 1 d . . . . .
H22 H 0.714795 -0.222265 0.881605 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6074(2) -0.21213(19) 0.7925(2) 0.0301(5) Uani 1 1 d . . . . .
H23 H 0.630082 -0.280140 0.772174 0.036 Uiso 1 1 calc R U . . .
C24 C 0.52183(19) -0.14401(17) 0.75855(18) 0.0242(4) Uani 1 1 d . . . . .
C25 C -0.39683(18) 0.62349(16) 0.25185(17) 0.0201(4) Uani 1 1 d . . . . .
C26 C -0.4354(2) 0.62154(19) 0.37240(18) 0.0266(4) Uani 1 1 d . . . . .
H26 H -0.383995 0.587916 0.411752 0.032 Uiso 1 1 calc R U . . .
C27 C -0.5478(2) 0.6681(2) 0.4352(2) 0.0350(5) Uani 1 1 d . . . . .
H27 H -0.572879 0.667355 0.517025 0.042 Uiso 1 1 calc R U . . .
C28 C -0.6238(2) 0.7160(2) 0.3784(2) 0.0350(5) Uani 1 1 d . . . . .
H28 H -0.700667 0.748789 0.421034 0.042 Uiso 1 1 calc R U . . .
C29 C -0.5871(2) 0.71581(19) 0.2588(2) 0.0311(5) Uani 1 1 d . . . . .
H29 H -0.640076 0.747181 0.220538 0.037 Uiso 1 1 calc R U . . .
C30 C -0.4746(2) 0.67053(18) 0.1956(2) 0.0278(4) Uani 1 1 d . . . . .
H30 H -0.449806 0.671277 0.113844 0.033 Uiso 1 1 calc R U . . .
C31 C -0.13904(18) 0.68850(16) 0.08853(16) 0.0190(4) Uani 1 1 d . . . . .
C32 C -0.0091(2) 0.67086(19) 0.03347(19) 0.0254(4) Uani 1 1 d . . . . .
H32 H 0.021920 0.598769 0.044323 0.031 Uiso 1 1 calc R U . . .
C33 C 0.0745(2) 0.7575(2) -0.0365(2) 0.0315(5) Uani 1 1 d . . . . .
H33 H 0.162459 0.744901 -0.073957 0.038 Uiso 1 1 calc R U . . .
C34 C 0.0296(2) 0.8628(2) -0.0519(2) 0.0334(5) Uani 1 1 d . . . . .
H34 H 0.086743 0.922311 -0.101386 0.040 Uiso 1 1 calc R U . . .
C35 C -0.0984(2) 0.88146(19) 0.0049(2) 0.0325(5) Uani 1 1 d . . . . .
H35 H -0.128588 0.953921 -0.004091 0.039 Uiso 1 1 calc R U . . .
C36 C -0.1825(2) 0.79505(17) 0.07451(19) 0.0241(4) Uani 1 1 d . . . . .
H36 H -0.270253 0.808355 0.112907 0.029 Uiso 1 1 calc R U . . .
C37 C -0.26081(18) 0.52595(16) 0.05356(17) 0.0191(4) Uani 1 1 d . . . . .
C38 C -0.18804(19) 0.56929(17) -0.06806(17) 0.0218(4) Uani 1 1 d . . . . .
H38 H -0.127136 0.624728 -0.092935 0.026 Uiso 1 1 calc R U . . .
C39 C -0.2032(2) 0.53254(19) -0.15426(19) 0.0272(4) Uani 1 1 d . . . . .
H39 H -0.152065 0.562330 -0.237496 0.033 Uiso 1 1 calc R U . . .
C40 C -0.2917(2) 0.4533(2) -0.1192(2) 0.0326(5) Uani 1 1 d . . . . .
H40 H -0.303194 0.429277 -0.178132 0.039 Uiso 1 1 calc R U . . .
C41 C -0.3644(3) 0.4084(2) 0.0021(2) 0.0402(6) Uani 1 1 d . . . . .
H41 H -0.425104 0.352991 0.026284 0.048 Uiso 1 1 calc R U . . .
C42 C -0.3491(2) 0.4441(2) 0.0888(2) 0.0336(5) Uani 1 1 d . . . . .
H42 H -0.398817 0.412744 0.171960 0.040 Uiso 1 1 calc R U . . .
Au1 Au -0.16486(2) 0.43767(2) 0.28172(2) 0.01912(3) Uani 1 1 d . . . . .
N1 N 0.40583(18) 0.01779(15) 0.74582(17) 0.0277(4) Uani 1 1 d . . . . .
P1 P -0.24376(5) 0.56982(4) 0.17065(4) 0.01772(9) Uani 1 1 d . . . . .
S1 S 0.44686(5) -0.16163(4) 0.67489(5) 0.02800(11) 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
C13 C1 C2 101.41(15) . . ?
C13 C1 C16 112.60(16) . . ?
C2 C1 C16 112.68(16) . . ?
C13 C1 C14 111.19(15) . . ?
C2 C1 C14 111.65(16) . . ?
C16 C1 C14 107.36(16) . . ?
C3 C2 C7 120.06(17) . . ?
C3 C2 C1 129.39(17) . . ?
C7 C2 C1 110.55(16) . . ?
C2 C3 C4 120.69(18) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 117.56(17) . . ?
C5 C4 Au1 117.60(13) . . ?
C3 C4 Au1 124.44(15) . . ?
C6 C5 C4 122.46(17) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C7 C6 C5 118.67(18) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C2 120.53(17) . . ?
C6 C7 C8 130.68(18) . . ?
C2 C7 C8 108.78(16) . . ?
C9 C8 C13 120.93(17) . . ?
C9 C8 C7 130.39(17) . . ?
C13 C8 C7 108.67(16) . . ?
C10 C9 C8 118.62(18) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 120.93(18) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 120.40(17) . . ?
C10 C11 C18 120.41(18) . . ?
C12 C11 C18 119.17(18) . . ?
C13 C12 C11 118.61(18) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C8 120.51(17) . . ?
C12 C13 C1 128.99(17) . . ?
C8 C13 C1 110.51(15) . . ?
C15 C14 C1 115.06(17) . . ?
C15 C14 H14A 108.5 . . ?
C1 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C1 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
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 C1 115.46(18) . . ?
C17 C16 H16A 108.4 . . ?
C1 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C1 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
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 C11 124.26(18) . . ?
N1 C18 S1 115.49(15) . . ?
C11 C18 S1 120.23(15) . . ?
C20 C19 N1 124.3(2) . . ?
C20 C19 C24 120.1(2) . . ?
N1 C19 C24 115.51(19) . . ?
C21 C20 C19 118.4(2) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C22 C21 C20 121.3(2) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C23 C22 C21 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 117.7(2) . . ?
C22 C23 H23 121.2 . . ?
C24 C23 H23 121.2 . . ?
C19 C24 C23 121.1(2) . . ?
C19 C24 S1 109.69(15) . . ?
C23 C24 S1 129.15(18) . . ?
C26 C25 C30 119.33(19) . . ?
C26 C25 P1 118.82(15) . . ?
C30 C25 P1 121.79(15) . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.9(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 119.8(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.5(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 119.9(2) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C36 C31 C32 118.96(19) . . ?
C36 C31 P1 123.05(15) . . ?
C32 C31 P1 117.95(16) . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 119.9(2) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.3(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C38 C37 C42 119.05(19) . . ?
C38 C37 P1 122.60(15) . . ?
C42 C37 P1 118.34(15) . . ?
C37 C38 C39 120.69(19) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 120.1(2) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 119.9(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.3(2) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 119.9(2) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C4 Au1 P1 174.09(5) . . ?
C18 N1 C19 110.23(18) . . ?
C25 P1 C31 105.06(9) . . ?
C25 P1 C37 104.18(9) . . ?
C31 P1 C37 104.09(9) . . ?
C25 P1 Au1 117.10(6) . . ?
C31 P1 Au1 111.83(6) . . ?
C37 P1 Au1 113.36(6) . . ?
C24 S1 C18 89.07(10) . . ?
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 C13 1.528(3) . ?
C1 C2 1.529(3) . ?
C1 C16 1.544(3) . ?
C1 C14 1.552(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.402(3) . ?
C3 C4 1.407(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(3) . ?
C4 Au1 2.0526(18) . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.464(3) . ?
C8 C9 1.389(3) . ?
C8 C13 1.405(3) . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(3) . ?
C11 C18 1.470(3) . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C14 C15 1.513(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.521(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N1 1.304(3) . ?
C18 S1 1.763(2) . ?
C19 C20 1.389(3) . ?
C19 N1 1.396(3) . ?
C19 C24 1.396(3) . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.400(3) . ?
C23 H23 0.9500 . ?
C24 S1 1.728(2) . ?
C25 C26 1.394(3) . ?
C25 C30 1.397(3) . ?
C25 P1 1.812(2) . ?
C26 C27 1.382(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.394(3) . ?
C31 C32 1.401(3) . ?
C31 P1 1.820(2) . ?
C32 C33 1.382(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.384(3) . ?
C37 C42 1.393(3) . ?
C37 P1 1.8257(19) . ?
C38 C39 1.391(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.372(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
Au1 P1 2.2935(5) . ?
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
C13 C1 C2 C3 -176.28(19) . . . . ?
C16 C1 C2 C3 -55.7(3) . . . . ?
C14 C1 C2 C3 65.2(3) . . . . ?
C13 C1 C2 C7 2.9(2) . . . . ?
C16 C1 C2 C7 123.55(18) . . . . ?
C14 C1 C2 C7 -115.54(18) . . . . ?
C7 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C3 C4 179.17(19) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C2 C3 C4 Au1 -171.08(14) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
Au1 C4 C5 C6 171.68(15) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 C2 1.8(3) . . . . ?
C5 C6 C7 C8 -176.67(19) . . . . ?
C3 C2 C7 C6 -1.7(3) . . . . ?
C1 C2 C7 C6 179.00(17) . . . . ?
C3 C2 C7 C8 177.06(17) . . . . ?
C1 C2 C7 C8 -2.2(2) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C2 C7 C8 C9 -178.4(2) . . . . ?
C6 C7 C8 C13 179.1(2) . . . . ?
C2 C7 C8 C13 0.5(2) . . . . ?
C13 C8 C9 C10 -0.2(3) . . . . ?
C7 C8 C9 C10 178.51(19) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C9 C10 C11 C18 -177.52(18) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C18 C11 C12 C13 177.91(18) . . . . ?
C11 C12 C13 C8 -0.2(3) . . . . ?
C11 C12 C13 C1 179.89(18) . . . . ?
C9 C8 C13 C12 0.6(3) . . . . ?
C7 C8 C13 C12 -178.39(17) . . . . ?
C9 C8 C13 C1 -179.52(17) . . . . ?
C7 C8 C13 C1 1.5(2) . . . . ?
C2 C1 C13 C12 177.23(19) . . . . ?
C16 C1 C13 C12 56.6(3) . . . . ?
C14 C1 C13 C12 -64.0(3) . . . . ?
C2 C1 C13 C8 -2.6(2) . . . . ?
C16 C1 C13 C8 -123.31(18) . . . . ?
C14 C1 C13 C8 116.16(18) . . . . ?
C13 C1 C14 C15 -54.7(2) . . . . ?
C2 C1 C14 C15 57.8(2) . . . . ?
C16 C1 C14 C15 -178.28(17) . . . . ?
C13 C1 C16 C17 56.3(2) . . . . ?
C2 C1 C16 C17 -57.7(2) . . . . ?
C14 C1 C16 C17 178.97(17) . . . . ?
C10 C11 C18 N1 166.8(2) . . . . ?
C12 C11 C18 N1 -11.6(3) . . . . ?
C10 C11 C18 S1 -11.2(3) . . . . ?
C12 C11 C18 S1 170.39(15) . . . . ?
N1 C19 C20 C21 -177.9(2) . . . . ?
C24 C19 C20 C21 -0.7(4) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C20 C21 C22 C23 0.9(4) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C20 C19 C24 C23 0.6(3) . . . . ?
N1 C19 C24 C23 178.04(19) . . . . ?
C20 C19 C24 S1 -177.34(19) . . . . ?
N1 C19 C24 S1 0.1(2) . . . . ?
C22 C23 C24 C19 0.2(3) . . . . ?
C22 C23 C24 S1 177.73(17) . . . . ?
C30 C25 C26 C27 -1.7(3) . . . . ?
P1 C25 C26 C27 175.74(18) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C26 C27 C28 C29 0.7(4) . . . . ?
C27 C28 C29 C30 -1.4(4) . . . . ?
C28 C29 C30 C25 0.5(4) . . . . ?
C26 C25 C30 C29 1.0(3) . . . . ?
P1 C25 C30 C29 -176.37(17) . . . . ?
C36 C31 C32 C33 -1.8(3) . . . . ?
P1 C31 C32 C33 175.87(16) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C32 C33 C34 C35 1.4(3) . . . . ?
C33 C34 C35 C36 -1.7(3) . . . . ?
C34 C35 C36 C31 0.3(3) . . . . ?
C32 C31 C36 C35 1.5(3) . . . . ?
P1 C31 C36 C35 -176.07(16) . . . . ?
C42 C37 C38 C39 0.5(3) . . . . ?
P1 C37 C38 C39 179.23(16) . . . . ?
C37 C38 C39 C40 0.7(3) . . . . ?
C38 C39 C40 C41 -1.3(4) . . . . ?
C39 C40 C41 C42 0.7(4) . . . . ?
C40 C41 C42 C37 0.4(4) . . . . ?
C38 C37 C42 C41 -1.0(4) . . . . ?
P1 C37 C42 C41 -179.8(2) . . . . ?
C11 C18 N1 C19 -176.91(18) . . . . ?
S1 C18 N1 C19 1.2(2) . . . . ?
C20 C19 N1 C18 176.5(2) . . . . ?
C24 C19 N1 C18 -0.8(3) . . . . ?
C26 C25 P1 C31 -97.65(18) . . . . ?
C30 C25 P1 C31 79.72(19) . . . . ?
C26 C25 P1 C37 153.20(17) . . . . ?
C30 C25 P1 C37 -29.4(2) . . . . ?
C26 C25 P1 Au1 27.13(19) . . . . ?
C30 C25 P1 Au1 -155.50(16) . . . . ?
C36 C31 P1 C25 -13.20(18) . . . . ?
C32 C31 P1 C25 169.20(15) . . . . ?
C36 C31 P1 C37 96.02(17) . . . . ?
C32 C31 P1 C37 -81.58(16) . . . . ?
C36 C31 P1 Au1 -141.23(15) . . . . ?
C32 C31 P1 Au1 41.17(16) . . . . ?
C38 C37 P1 C25 119.24(17) . . . . ?
C42 C37 P1 C25 -61.99(19) . . . . ?
C38 C37 P1 C31 9.38(19) . . . . ?
C42 C37 P1 C31 -171.86(18) . . . . ?
C38 C37 P1 Au1 -112.36(16) . . . . ?
C42 C37 P1 Au1 66.40(18) . . . . ?
C19 C24 S1 C18 0.46(16) . . . . ?
C23 C24 S1 C18 -177.3(2) . . . . ?
N1 C18 S1 C24 -0.99(17) . . . . ?
C11 C18 S1 C24 177.18(17) . . . . ?
