#------------------------------------------------------------------------------
#$Date: 2020-07-05 18:38:57 +0300 (Sun, 05 Jul 2020) $
#$Revision: 253764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/08/7240827.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_7240827
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            'C44 H35 Au N P S'
_chemical_formula_weight         837.72
_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_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-09-13 deposited with the CCDC.	2020-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                114.3972(15)
_cell_angle_beta                 90.4473(18)
_cell_angle_gamma                103.7777(16)
_cell_formula_units_Z            2
_cell_length_a                   8.7524(4)
_cell_length_b                   13.6920(6)
_cell_length_c                   16.4993(8)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.5495
_cell_measurement_theta_min      3.0649
_cell_volume                     1736.22(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-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev900 (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 0.983
_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  0.0401
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51677
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.214
_diffrn_reflns_theta_min         3.296
_diffrn_source                   'sealed tube X-ray source'
_exptl_absorpt_coefficient_mu    4.376
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6503
_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    1.602
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         2.400
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         13091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0192P)²+1.2299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10286
_reflns_number_total             13091
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cp01539c2.cif
_cod_data_source_block           jjm_1_141_0m
_cod_database_code               7240827
_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   0.420
_shelx_estimated_absorpt_t_max   0.541
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 0.2689(3) 1.20498(19) 0.38156(15) 0.0233(4) Uani 1 1 d . . . . .
C2 C 0.1621(3) 1.1534(2) 0.30344(16) 0.0297(5) Uani 1 1 d . . . . .
H2 H 0.128993 1.074585 0.272676 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1047(3) 1.2182(2) 0.27116(18) 0.0352(6) Uani 1 1 d . . . . .
H3 H 0.032068 1.183500 0.217982 0.042 Uiso 1 1 calc R U . . .
C4 C 0.1523(3) 1.3327(2) 0.31577(18) 0.0344(6) Uani 1 1 d . . . . .
H4 H 0.112246 1.376247 0.292957 0.041 Uiso 1 1 calc R U . . .
C5 C 0.2571(3) 1.3844(2) 0.39281(18) 0.0327(6) Uani 1 1 d . . . . .
H5 H 0.288950 1.463263 0.423402 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3162(3) 1.3201(2) 0.42577(17) 0.0297(5) Uani 1 1 d . . . . .
H6 H 0.389352 1.355446 0.478770 0.036 Uiso 1 1 calc R U . . .
C7 C 0.2460(3) 1.12271(18) 0.51926(15) 0.0225(4) Uani 1 1 d . . . . .
C8 C 0.1289(3) 1.1771(2) 0.5477(2) 0.0369(6) Uani 1 1 d . . . . .
H8 H 0.099568 1.216661 0.517146 0.044 Uiso 1 1 calc R U . . .
C9 C 0.0539(3) 1.1743(2) 0.6208(2) 0.0420(7) Uani 1 1 d . . . . .
H9 H -0.026059 1.212334 0.640110 0.050 Uiso 1 1 calc R U . . .
C10 C 0.0936(3) 1.1175(2) 0.66519(18) 0.0355(6) Uani 1 1 d . . . . .
H10 H 0.041040 1.115471 0.714866 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2097(4) 1.0633(3) 0.6378(2) 0.0467(7) Uani 1 1 d . . . . .
H11 H 0.239250 1.024907 0.669349 0.056 Uiso 1 1 calc R U . . .
C12 C 0.2842(3) 1.0642(3) 0.5641(2) 0.0422(7) Uani 1 1 d . . . . .
H12 H 0.361996 1.024278 0.544221 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5508(3) 1.20372(18) 0.46735(16) 0.0239(5) Uani 1 1 d . . . . .
C14 C 0.6007(3) 1.2681(2) 0.55807(17) 0.0317(5) Uani 1 1 d . . . . .
H14 H 0.528894 1.267452 0.600858 0.038 Uiso 1 1 calc R U . . .
C15 C 0.7564(3) 1.3338(2) 0.5863(2) 0.0383(6) Uani 1 1 d . . . . .
H15 H 0.790598 1.377208 0.648451 0.046 Uiso 1 1 calc R U . . .
C16 C 0.8600(3) 1.3365(2) 0.5255(2) 0.0371(6) Uani 1 1 d . . . . .
H16 H 0.965046 1.383044 0.545219 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8123(3) 1.2717(3) 0.4356(2) 0.0462(7) Uani 1 1 d . . . . .
H17 H 0.885224 1.272789 0.393446 0.055 Uiso 1 1 calc R U . . .
C18 C 0.6574(3) 1.2041(2) 0.40578(19) 0.0365(6) Uani 1 1 d . . . . .
H18 H 0.625389 1.158592 0.343637 0.044 Uiso 1 1 calc R U . . .
C19 C 0.3504(3) 0.78937(19) 0.25011(16) 0.0247(5) Uani 1 1 d . . . . .
C20 C 0.3691(3) 0.69729(19) 0.21986(16) 0.0234(4) Uani 1 1 d . . . . .
C21 C 0.3861(3) 0.58644(18) 0.19208(15) 0.0218(4) Uani 1 1 d . . . . .
C22 C 0.5347(3) 0.56788(18) 0.20211(15) 0.0212(4) Uani 1 1 d . . . . .
H22 H 0.627242 0.628452 0.224308 0.025 Uiso 1 1 calc R U . . .
C23 C 0.5452(2) 0.46120(17) 0.17952(15) 0.0196(4) Uani 1 1 d . . . . .
C24 C 0.4083(2) 0.37164(17) 0.14865(14) 0.0190(4) Uani 1 1 d . . . . .
C25 C 0.2613(3) 0.38869(18) 0.13679(16) 0.0227(4) Uani 1 1 d . . . . .
H25 H 0.169064 0.327851 0.114416 0.027 Uiso 1 1 calc R U . . .
C26 C 0.2510(3) 0.49527(19) 0.15795(16) 0.0243(5) Uani 1 1 d . . . . .
H26 H 0.150843 0.507349 0.149332 0.029 Uiso 1 1 calc R U . . .
C27 C 0.6922(2) 0.42064(17) 0.18188(16) 0.0216(4) Uani 1 1 d . . . . .
C28 C 0.7827(3) 0.47570(19) 0.27734(17) 0.0307(5) Uani 1 1 d . . . . .
H28A H 0.874418 0.444713 0.275984 0.037 Uiso 1 1 calc R U . . .
H28B H 0.824501 0.556400 0.294905 0.037 Uiso 1 1 calc R U . . .
C29 C 0.6841(4) 0.4599(2) 0.34792(19) 0.0437(7) Uani 1 1 d . . . . .
H29A H 0.598738 0.496710 0.354090 0.066 Uiso 1 1 calc R U . . .
H29B H 0.751256 0.492480 0.405378 0.066 Uiso 1 1 calc R U . . .
H29C H 0.638327 0.380298 0.330073 0.066 Uiso 1 1 calc R U . . .
C30 C 0.8052(3) 0.44199(19) 0.11608(18) 0.0288(5) Uani 1 1 d . . . . .
H30A H 0.857377 0.522692 0.140924 0.035 Uiso 1 1 calc R U . . .
H30B H 0.888905 0.403351 0.112481 0.035 Uiso 1 1 calc R U . . .
C31 C 0.7273(3) 0.4045(2) 0.02184(19) 0.0359(6) Uani 1 1 d . . . . .
H31A H 0.808750 0.414798 -0.016460 0.054 Uiso 1 1 calc R U . . .
H31B H 0.653423 0.448846 0.023429 0.054 Uiso 1 1 calc R U . . .
H31C H 0.669318 0.325768 -0.002296 0.054 Uiso 1 1 calc R U . . .
C32 C 0.4536(2) 0.27023(17) 0.13475(14) 0.0188(4) Uani 1 1 d . . . . .
C33 C 0.6190(2) 0.29681(17) 0.15250(15) 0.0197(4) Uani 1 1 d . . . . .
C34 C 0.6936(3) 0.21573(17) 0.14436(15) 0.0220(4) Uani 1 1 d . . . . .
H34 H 0.805909 0.233316 0.154309 0.026 Uiso 1 1 calc R U . . .
C35 C 0.6014(3) 0.10670(17) 0.12113(15) 0.0207(4) Uani 1 1 d . . . . .
C36 C 0.4367(3) 0.08206(18) 0.10573(16) 0.0241(5) Uani 1 1 d . . . . .
H36 H 0.374617 0.008635 0.091298 0.029 Uiso 1 1 calc R U . . .
C37 C 0.3618(3) 0.16307(18) 0.11113(15) 0.0228(4) Uani 1 1 d . . . . .
H37 H 0.249825 0.145154 0.098849 0.027 Uiso 1 1 calc R U . . .
C38 C 0.6784(3) 0.01959(17) 0.11307(15) 0.0220(4) Uani 1 1 d . . . . .
C39 C 0.8624(3) -0.07111(18) 0.09504(16) 0.0249(5) Uani 1 1 d . . . . .
C40 C 1.0098(3) -0.0931(2) 0.0808(2) 0.0366(6) Uani 1 1 d . . . . .
H40 H 1.095013 -0.041408 0.072708 0.044 Uiso 1 1 calc R U . . .
C41 C 1.0303(3) -0.1908(2) 0.0785(2) 0.0384(6) Uani 1 1 d . . . . .
H41 H 1.131395 -0.205219 0.070885 0.046 Uiso 1 1 calc R U . . .
C42 C 0.9046(3) -0.2689(2) 0.08738(19) 0.0366(6) Uani 1 1 d . . . . .
H42 H 0.921146 -0.336146 0.084970 0.044 Uiso 1 1 calc R U . . .
C43 C 0.7579(3) -0.2503(2) 0.09944(18) 0.0342(6) Uani 1 1 d . . . . .
H43 H 0.672082 -0.304357 0.104196 0.041 Uiso 1 1 calc R U . . .
C44 C 0.7373(3) -0.14984(19) 0.10462(16) 0.0260(5) Uani 1 1 d . . . . .
Au1 Au 0.34169(2) 0.94536(2) 0.32412(2) 0.02370(3) Uani 1 1 d . . . . .
N1 N 0.8256(2) 0.02477(15) 0.10044(14) 0.0267(4) Uani 1 1 d . . . . .
P1 P 0.34759(7) 1.12085(5) 0.42330(4) 0.02184(12) Uani 1 1 d . . . . .
S1 S 0.56977(7) -0.10058(5) 0.12140(4) 0.02861(13) 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_
_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
C6 C1 C2 119.7(2) . . ?
C6 C1 P1 120.56(18) . . ?
C2 C1 P1 119.77(18) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 120.3(2) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C12 118.6(2) . . ?
C8 C7 P1 122.87(18) . . ?
C12 C7 P1 118.49(19) . . ?
C7 C8 C9 120.2(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.5(3) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C18 C13 C14 119.5(2) . . ?
C18 C13 P1 117.27(19) . . ?
C14 C13 P1 123.20(19) . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 119.6(3) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 Au1 168.0(2) . . ?
C19 C20 C21 174.0(3) . . ?
C22 C21 C26 119.23(19) . . ?
C22 C21 C20 121.1(2) . . ?
C26 C21 C20 119.6(2) . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.49(19) . . ?
C22 C23 C27 128.85(19) . . ?
C24 C23 C27 110.65(18) . . ?
C25 C24 C23 120.50(19) . . ?
C25 C24 C32 130.92(19) . . ?
C23 C24 C32 108.58(18) . . ?
C26 C25 C24 119.0(2) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C21 121.2(2) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C33 C27 C23 101.28(16) . . ?
C33 C27 C30 111.53(18) . . ?
C23 C27 C30 111.58(18) . . ?
C33 C27 C28 111.15(19) . . ?
C23 C27 C28 111.62(19) . . ?
C30 C27 C28 109.50(19) . . ?
C29 C28 C27 114.4(2) . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C27 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C27 115.16(19) . . ?
C31 C30 H30A 108.5 . . ?
C27 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C27 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 120.81(19) . . ?
C37 C32 C24 130.7(2) . . ?
C33 C32 C24 108.48(18) . . ?
C34 C33 C32 120.55(19) . . ?
C34 C33 C27 128.54(19) . . ?
C32 C33 C27 110.89(18) . . ?
C33 C34 C35 119.1(2) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 119.7(2) . . ?
C36 C35 C38 120.38(19) . . ?
C34 C35 C38 119.93(19) . . ?
C37 C36 C35 121.2(2) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C32 C37 C36 118.6(2) . . ?
C32 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
N1 C38 C35 124.3(2) . . ?
N1 C38 S1 116.03(16) . . ?
C35 C38 S1 119.71(17) . . ?
N1 C39 C40 125.3(2) . . ?
N1 C39 C44 115.3(2) . . ?
C40 C39 C44 119.5(2) . . ?
C41 C40 C39 119.1(2) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C42 120.9(2) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C42 C41 121.0(2) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 118.4(2) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C43 C44 C39 121.0(2) . . ?
C43 C44 S1 129.6(2) . . ?
C39 C44 S1 109.33(16) . . ?
C19 Au1 P1 172.51(7) . . ?
C38 N1 C39 110.37(19) . . ?
C7 P1 C1 106.60(10) . . ?
C7 P1 C13 106.51(11) . . ?
C1 P1 C13 102.74(11) . . ?
C7 P1 Au1 111.90(7) . . ?
C1 P1 Au1 117.44(8) . . ?
C13 P1 Au1 110.76(7) . . ?
C44 S1 C38 88.99(11) . . ?
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 C6 1.387(3) . ?
C1 C2 1.396(3) . ?
C1 P1 1.817(2) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.382(3) . ?
C7 C12 1.384(3) . ?
C7 P1 1.816(2) . ?
C8 C9 1.388(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.370(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.385(4) . ?
C13 C14 1.387(3) . ?
C13 P1 1.821(2) . ?
C14 C15 1.394(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.363(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.202(3) . ?
C19 Au1 1.996(2) . ?
C20 C21 1.439(3) . ?
C21 C22 1.405(3) . ?
C21 C26 1.407(3) . ?
C22 C23 1.377(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.405(3) . ?
C23 C27 1.524(3) . ?
C24 C25 1.388(3) . ?
C24 C32 1.462(3) . ?
C25 C26 1.379(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C33 1.523(3) . ?
C27 C30 1.544(3) . ?
C27 C28 1.546(3) . ?
C28 C29 1.511(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.518(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.383(3) . ?
C32 C33 1.403(3) . ?
C33 C34 1.379(3) . ?
C34 C35 1.406(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(3) . ?
C35 C38 1.465(3) . ?
C36 C37 1.390(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 N1 1.297(3) . ?
C38 S1 1.753(2) . ?
C39 N1 1.393(3) . ?
C39 C40 1.394(3) . ?
C39 C44 1.403(3) . ?
C40 C41 1.377(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.368(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(3) . ?
C43 H43 0.9500 . ?
C44 S1 1.733(2) . ?
Au1 P1 2.2684(6) . ?
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 0.0(4) . . . . ?
P1 C1 C2 C3 -178.89(19) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
P1 C1 C6 C5 179.2(2) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C12 C7 C8 C9 1.1(4) . . . . ?
P1 C7 C8 C9 179.1(2) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C9 C10 C11 C12 -1.4(5) . . . . ?
C8 C7 C12 C11 -2.0(4) . . . . ?
P1 C7 C12 C11 180.0(2) . . . . ?
C10 C11 C12 C7 2.1(5) . . . . ?
C18 C13 C14 C15 1.1(4) . . . . ?
P1 C13 C14 C15 -176.7(2) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C14 C15 C16 C17 -1.7(4) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C14 C13 C18 C17 -1.9(4) . . . . ?
P1 C13 C18 C17 176.0(2) . . . . ?
C16 C17 C18 C13 0.9(4) . . . . ?
C26 C21 C22 C23 -0.8(3) . . . . ?
C20 C21 C22 C23 176.3(2) . . . . ?
C21 C22 C23 C24 -1.5(3) . . . . ?
C21 C22 C23 C27 177.9(2) . . . . ?
C22 C23 C24 C25 2.8(3) . . . . ?
C27 C23 C24 C25 -176.7(2) . . . . ?
C22 C23 C24 C32 -176.9(2) . . . . ?
C27 C23 C24 C32 3.6(3) . . . . ?
C23 C24 C25 C26 -1.7(3) . . . . ?
C32 C24 C25 C26 177.9(2) . . . . ?
C24 C25 C26 C21 -0.7(4) . . . . ?
C22 C21 C26 C25 2.0(4) . . . . ?
C20 C21 C26 C25 -175.2(2) . . . . ?
C22 C23 C27 C33 177.9(2) . . . . ?
C24 C23 C27 C33 -2.6(2) . . . . ?
C22 C23 C27 C30 -63.3(3) . . . . ?
C24 C23 C27 C30 116.1(2) . . . . ?
C22 C23 C27 C28 59.6(3) . . . . ?
C24 C23 C27 C28 -121.0(2) . . . . ?
C33 C27 C28 C29 -56.0(3) . . . . ?
C23 C27 C28 C29 56.2(3) . . . . ?
C30 C27 C28 C29 -179.7(2) . . . . ?
C33 C27 C30 C31 63.6(2) . . . . ?
C23 C27 C30 C31 -48.9(3) . . . . ?
C28 C27 C30 C31 -172.96(19) . . . . ?
C25 C24 C32 C37 -4.6(4) . . . . ?
C23 C24 C32 C37 175.0(2) . . . . ?
C25 C24 C32 C33 177.3(2) . . . . ?
C23 C24 C32 C33 -3.1(3) . . . . ?
C37 C32 C33 C34 1.8(3) . . . . ?
C24 C32 C33 C34 -179.9(2) . . . . ?
C37 C32 C33 C27 -176.9(2) . . . . ?
C24 C32 C33 C27 1.4(3) . . . . ?
C23 C27 C33 C34 -177.9(2) . . . . ?
C30 C27 C33 C34 63.3(3) . . . . ?
C28 C27 C33 C34 -59.2(3) . . . . ?
C23 C27 C33 C32 0.7(2) . . . . ?
C30 C27 C33 C32 -118.1(2) . . . . ?
C28 C27 C33 C32 119.4(2) . . . . ?
C32 C33 C34 C35 -2.3(3) . . . . ?
C27 C33 C34 C35 176.1(2) . . . . ?
C33 C34 C35 C36 0.7(3) . . . . ?
C33 C34 C35 C38 -179.4(2) . . . . ?
C34 C35 C36 C37 1.3(4) . . . . ?
C38 C35 C36 C37 -178.6(2) . . . . ?
C33 C32 C37 C36 0.3(3) . . . . ?
C24 C32 C37 C36 -177.6(2) . . . . ?
C35 C36 C37 C32 -1.8(4) . . . . ?
C36 C35 C38 N1 159.2(2) . . . . ?
C34 C35 C38 N1 -20.7(4) . . . . ?
C36 C35 C38 S1 -21.3(3) . . . . ?
C34 C35 C38 S1 158.83(18) . . . . ?
N1 C39 C40 C41 178.8(3) . . . . ?
C44 C39 C40 C41 -1.5(4) . . . . ?
C39 C40 C41 C42 2.1(4) . . . . ?
C40 C41 C42 C43 -0.7(4) . . . . ?
C41 C42 C43 C44 -1.3(4) . . . . ?
C42 C43 C44 C39 1.9(4) . . . . ?
C42 C43 C44 S1 -178.7(2) . . . . ?
N1 C39 C44 C43 179.2(2) . . . . ?
C40 C39 C44 C43 -0.5(4) . . . . ?
N1 C39 C44 S1 -0.3(3) . . . . ?
C40 C39 C44 S1 -180.0(2) . . . . ?
C35 C38 N1 C39 -179.6(2) . . . . ?
S1 C38 N1 C39 0.9(3) . . . . ?
C40 C39 N1 C38 179.3(2) . . . . ?
C44 C39 N1 C38 -0.4(3) . . . . ?
C8 C7 P1 C1 2.0(2) . . . . ?
C12 C7 P1 C1 179.9(2) . . . . ?
C8 C7 P1 C13 111.2(2) . . . . ?
C12 C7 P1 C13 -70.9(2) . . . . ?
C8 C7 P1 Au1 -127.7(2) . . . . ?
C12 C7 P1 Au1 50.3(2) . . . . ?
C6 C1 P1 C7 76.5(2) . . . . ?
C2 C1 P1 C7 -104.6(2) . . . . ?
C6 C1 P1 C13 -35.3(2) . . . . ?
C2 C1 P1 C13 143.6(2) . . . . ?
C6 C1 P1 Au1 -157.09(18) . . . . ?
C2 C1 P1 Au1 21.8(2) . . . . ?
C18 C13 P1 C7 172.61(19) . . . . ?
C14 C13 P1 C7 -9.6(2) . . . . ?
C18 C13 P1 C1 -75.5(2) . . . . ?
C14 C13 P1 C1 102.3(2) . . . . ?
C18 C13 P1 Au1 50.7(2) . . . . ?
C14 C13 P1 Au1 -131.51(19) . . . . ?
C43 C44 S1 C38 -178.8(3) . . . . ?
C39 C44 S1 C38 0.64(18) . . . . ?
N1 C38 S1 C44 -0.9(2) . . . . ?
C35 C38 S1 C44 179.51(19) . . . . ?
