#------------------------------------------------------------------------------
#$Date: 2020-07-05 18:38:57 +0300 (Sun, 05 Jul 2020) $
#$Revision: 253764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/08/7240826.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_7240826
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 H53 Au N P S'
_chemical_formula_weight         855.87
_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                106.091(2)
_cell_angle_beta                 98.004(2)
_cell_angle_gamma                106.3596(17)
_cell_formula_units_Z            2
_cell_length_a                   10.5754(5)
_cell_length_b                   14.0285(7)
_cell_length_c                   14.1291(9)
_cell_measurement_reflns_used    7259
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2920
_cell_measurement_theta_min      2.8556
_cell_volume                     1878.03(18)
_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 0.975
_diffrn_measured_fraction_theta_max 0.939
_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  0.0790
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26102
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_min         3.012
_diffrn_source                   'sealed tube X-ray source'
_exptl_absorpt_coefficient_mu    4.047
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6316
_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    1.514
_exptl_crystal_description       plate
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.947
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         8750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0340
_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)+(0.0242P)²+0.4044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7004
_reflns_number_total             8750
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cp01539c2.cif
_cod_data_source_block           jjm_1_145_0m
_cod_database_code               7240826
_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   0.712
_shelx_estimated_absorpt_t_max   0.923
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 0.5317(3) -0.1753(3) 0.0397(3) 0.0180(8) Uani 1 1 d . . . . .
H1 H 0.478337 -0.131356 0.022267 0.022 Uiso 1 1 calc R U . . .
C2 C 0.5539(4) -0.1516(3) 0.1550(3) 0.0238(9) Uani 1 1 d . . . . .
H2A H 0.610994 -0.190487 0.176536 0.029 Uiso 1 1 calc R U . . .
H2AB H 0.602506 -0.075354 0.190290 0.029 Uiso 1 1 calc R U . . .
C3 C 0.4188(4) -0.1837(3) 0.1851(3) 0.0289(10) Uani 1 1 d . . . . .
H3A H 0.436686 -0.173203 0.258540 0.035 Uiso 1 1 calc R U . . .
H3AB H 0.367679 -0.137484 0.172425 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3329(4) -0.2976(3) 0.1269(4) 0.0283(10) Uani 1 1 d . . . . .
H4A H 0.244514 -0.313499 0.145892 0.034 Uiso 1 1 calc R U . . .
H4AB H 0.379082 -0.344671 0.144984 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3095(4) -0.3180(3) 0.0135(4) 0.0267(10) Uani 1 1 d . . . . .
H5A H 0.256571 -0.275188 -0.005235 0.032 Uiso 1 1 calc R U . . .
H5AB H 0.256171 -0.393165 -0.023201 0.032 Uiso 1 1 calc R U . . .
C6 C 0.4447(4) -0.2901(3) -0.0184(3) 0.0219(9) Uani 1 1 d . . . . .
H6A H 0.494448 -0.336901 -0.004829 0.026 Uiso 1 1 calc R U . . .
H6AB H 0.426693 -0.301684 -0.092081 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7834(4) -0.2219(3) 0.0260(3) 0.0191(8) Uani 1 1 d . . . . .
H7 H 0.750336 -0.246186 0.081111 0.023 Uiso 1 1 calc R U . . .
C8 C 0.7491(4) -0.3230(3) -0.0665(3) 0.0221(9) Uani 1 1 d . . . . .
H8A H 0.649517 -0.357862 -0.089434 0.027 Uiso 1 1 calc R U . . .
H8AB H 0.782907 -0.304126 -0.123082 0.027 Uiso 1 1 calc R U . . .
C9 C 0.8139(4) -0.3982(3) -0.0383(4) 0.0266(10) Uani 1 1 d . . . . .
H9A H 0.774637 -0.421185 0.014619 0.032 Uiso 1 1 calc R U . . .
H9AB H 0.793400 -0.461502 -0.098535 0.032 Uiso 1 1 calc R U . . .
C10 C 0.9661(4) -0.3467(3) 0.0005(4) 0.0308(10) Uani 1 1 d . . . . .
H10A H 1.006485 -0.330356 -0.054732 0.037 Uiso 1 1 calc R U . . .
H10B H 1.004717 -0.396321 0.021539 0.037 Uiso 1 1 calc R U . . .
C11 C 1.0022(4) -0.2459(3) 0.0899(4) 0.0307(10) Uani 1 1 d . . . . .
H11A H 1.101966 -0.211526 0.110347 0.037 Uiso 1 1 calc R U . . .
H11B H 0.971961 -0.263698 0.148000 0.037 Uiso 1 1 calc R U . . .
C12 C 0.9372(4) -0.1690(3) 0.0652(3) 0.0255(9) Uani 1 1 d . . . . .
H12A H 0.975994 -0.143831 0.013151 0.031 Uiso 1 1 calc R U . . .
H12B H 0.957489 -0.107230 0.126824 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6606(4) -0.1487(3) -0.1296(3) 0.0187(8) Uani 1 1 d . . . . .
H13 H 0.614523 -0.225633 -0.167741 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5671(4) -0.0891(3) -0.1567(3) 0.0271(9) Uani 1 1 d . . . . .
H14A H 0.478315 -0.117867 -0.141552 0.033 Uiso 1 1 calc R U . . .
H14B H 0.607514 -0.013780 -0.114483 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5461(4) -0.0988(4) -0.2674(4) 0.0327(11) Uani 1 1 d . . . . .
H15A H 0.491399 -0.055090 -0.280807 0.039 Uiso 1 1 calc R U . . .
H15B H 0.493885 -0.172997 -0.308947 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6792(5) -0.0646(4) -0.3003(4) 0.0377(11) Uani 1 1 d . . . . .
H16A H 0.659449 -0.078415 -0.374335 0.045 Uiso 1 1 calc R U . . .
H16B H 0.726411 0.011965 -0.265926 0.045 Uiso 1 1 calc R U . . .
C17 C 0.7692(4) -0.1243(4) -0.2736(4) 0.0310(10) Uani 1 1 d . . . . .
H17A H 0.856955 -0.098290 -0.291151 0.037 Uiso 1 1 calc R U . . .
H17B H 0.725979 -0.199976 -0.314002 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7944(4) -0.1115(3) -0.1616(4) 0.0266(9) Uani 1 1 d . . . . .
H18A H 0.843778 -0.036505 -0.121274 0.032 Uiso 1 1 calc R U . . .
H18B H 0.852054 -0.152877 -0.147113 0.032 Uiso 1 1 calc R U . . .
C19 C 0.8569(4) 0.2005(3) 0.1767(3) 0.0210(8) Uani 1 1 d . . . . .
C20 C 0.8759(4) 0.2922(3) 0.2171(3) 0.0223(8) Uani 1 1 d . . . . .
C21 C 0.8973(4) 0.4032(3) 0.2564(3) 0.0210(8) Uani 1 1 d . . . . .
C22 C 1.0184(4) 0.4768(3) 0.2561(3) 0.0209(8) Uani 1 1 d . . . . .
H22 H 1.089381 0.453054 0.236070 0.025 Uiso 1 1 calc R U . . .
C23 C 1.0365(4) 0.5829(3) 0.2843(3) 0.0202(8) Uani 1 1 d . . . . .
H23 H 1.118936 0.632010 0.283543 0.024 Uiso 1 1 calc R U . . .
C24 C 0.9323(4) 0.6168(3) 0.3138(3) 0.0178(8) Uani 1 1 d . . . . .
C25 C 0.8124(4) 0.5448(3) 0.3182(3) 0.0174(8) Uani 1 1 d . . . . .
C26 C 0.7941(4) 0.4397(3) 0.2898(3) 0.0195(8) Uani 1 1 d . . . . .
H26 H 0.712395 0.391243 0.292589 0.023 Uiso 1 1 calc R U . . .
C27 C 0.7143(4) 0.6013(3) 0.3533(3) 0.0190(8) Uani 1 1 d . . . . .
C28 C 0.5795(4) 0.5582(3) 0.2704(3) 0.0222(9) Uani 1 1 d . . . . .
H28A H 0.531912 0.484225 0.264039 0.027 Uiso 1 1 calc R U . . .
H28B H 0.520615 0.599520 0.292865 0.027 Uiso 1 1 calc R U . . .
C29 C 0.5981(4) 0.5623(3) 0.1665(3) 0.0258(9) Uani 1 1 d . . . . .
H29A H 0.652076 0.518500 0.141771 0.039 Uiso 1 1 calc R U . . .
H29B H 0.645046 0.635271 0.171808 0.039 Uiso 1 1 calc R U . . .
H29C H 0.509181 0.535864 0.119163 0.039 Uiso 1 1 calc R U . . .
C30 C 0.6822(4) 0.5904(3) 0.4531(3) 0.0251(9) Uani 1 1 d . . . . .
H30A H 0.625502 0.633873 0.474867 0.030 Uiso 1 1 calc R U . . .
H30B H 0.627964 0.516062 0.440523 0.030 Uiso 1 1 calc R U . . .
C31 C 0.8061(4) 0.6229(3) 0.5396(4) 0.0311(10) Uani 1 1 d . . . . .
H31A H 0.863979 0.581109 0.518817 0.047 Uiso 1 1 calc R U . . .
H31B H 0.776679 0.610529 0.599250 0.047 Uiso 1 1 calc R U . . .
H31C H 0.857303 0.697818 0.556351 0.047 Uiso 1 1 calc R U . . .
C32 C 0.9214(3) 0.7224(3) 0.3426(3) 0.0161(7) Uani 1 1 d . . . . .
C33 C 1.0104(4) 0.8179(3) 0.3449(3) 0.0179(8) Uani 1 1 d . . . . .
H33 H 1.096805 0.822673 0.330896 0.021 Uiso 1 1 calc R U . . .
C34 C 0.9701(3) 0.9057(3) 0.3681(3) 0.0163(8) Uani 1 1 d . . . . .
H34 H 1.029468 0.971224 0.369321 0.020 Uiso 1 1 calc R U . . .
C35 C 0.8432(4) 0.8995(3) 0.3898(3) 0.0178(8) Uani 1 1 d . . . . .
C36 C 0.7558(4) 0.8042(3) 0.3894(3) 0.0179(8) Uani 1 1 d . . . . .
H36 H 0.670750 0.800075 0.405715 0.021 Uiso 1 1 calc R U . . .
C37 C 0.7943(4) 0.7148(3) 0.3648(3) 0.0174(8) Uani 1 1 d . . . . .
C38 C 0.8040(3) 0.9943(3) 0.4139(3) 0.0170(8) Uani 1 1 d . . . . .
C39 C 0.6999(4) 1.1056(3) 0.4751(3) 0.0175(8) Uani 1 1 d . . . . .
C40 C 0.6120(4) 1.1448(3) 0.5268(3) 0.0240(9) Uani 1 1 d . . . . .
H40 H 0.549436 1.101846 0.552839 0.029 Uiso 1 1 calc R U . . .
C41 C 0.6182(4) 1.2478(3) 0.5392(4) 0.0286(10) Uani 1 1 d . . . . .
H41 H 0.560063 1.276036 0.574864 0.034 Uiso 1 1 calc R U . . .
C42 C 0.7085(4) 1.3100(3) 0.4999(4) 0.0267(10) Uani 1 1 d . . . . .
H42 H 0.710044 1.379991 0.508712 0.032 Uiso 1 1 calc R U . . .
C43 C 0.7962(4) 1.2729(3) 0.4483(3) 0.0234(9) Uani 1 1 d . . . . .
H43 H 0.857760 1.315839 0.421554 0.028 Uiso 1 1 calc R U . . .
C44 C 0.7906(4) 1.1706(3) 0.4372(3) 0.0189(8) Uani 1 1 d . . . . .
Au1 Au 0.79545(2) 0.04538(2) 0.10037(2) 0.01988(5) Uani 1 1 d . . . . .
N1 N 0.7087(3) 1.0054(2) 0.4603(3) 0.0185(7) Uani 1 1 d . . . . .
P1 P 0.69586(9) -0.12953(7) 0.00693(8) 0.0172(2) Uani 1 1 d . . . . .
S1 S 0.88826(9) 1.10207(7) 0.37975(8) 0.0207(2) 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 111.4(3) . . ?
C6 C1 P1 115.6(2) . . ?
C2 C1 P1 109.8(3) . . ?
C6 C1 H1 106.5 . . ?
C2 C1 H1 106.5 . . ?
P1 C1 H1 106.5 . . ?
C3 C2 C1 111.0(3) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2AB 109.4 . . ?
C1 C2 H2AB 109.4 . . ?
H2A C2 H2AB 108.0 . . ?
C4 C3 C2 112.5(3) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3AB 109.1 . . ?
C2 C3 H3AB 109.1 . . ?
H3A C3 H3AB 107.8 . . ?
C3 C4 C5 110.5(4) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4AB 109.5 . . ?
C5 C4 H4AB 109.5 . . ?
H4A C4 H4AB 108.1 . . ?
C4 C5 C6 111.1(3) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5AB 109.4 . . ?
C6 C5 H5AB 109.4 . . ?
H5A C5 H5AB 108.0 . . ?
C1 C6 C5 110.7(3) . . ?
C1 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C1 C6 H6AB 109.5 . . ?
C5 C6 H6AB 109.5 . . ?
H6A C6 H6AB 108.1 . . ?
C12 C7 C8 110.5(3) . . ?
C12 C7 P1 113.0(3) . . ?
C8 C7 P1 114.9(3) . . ?
C12 C7 H7 105.9 . . ?
C8 C7 H7 105.9 . . ?
P1 C7 H7 105.9 . . ?
C9 C8 C7 110.2(4) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8AB 109.6 . . ?
C7 C8 H8AB 109.6 . . ?
H8A C8 H8AB 108.1 . . ?
C10 C9 C8 111.3(3) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9AB 109.4 . . ?
C8 C9 H9AB 109.4 . . ?
H9A C9 H9AB 108.0 . . ?
C9 C10 C11 111.1(3) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 112.3(4) . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C7 110.7(3) . . ?
C11 C12 H12A 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C18 109.9(3) . . ?
C14 C13 P1 111.3(3) . . ?
C18 C13 P1 110.0(3) . . ?
C14 C13 H13 108.6 . . ?
C18 C13 H13 108.6 . . ?
P1 C13 H13 108.6 . . ?
C15 C14 C13 111.2(3) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 113.3(4) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 110.1(4) . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
C16 C17 C18 111.5(4) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C13 111.5(3) . . ?
C17 C18 H18A 109.3 . . ?
C13 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C13 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 Au1 171.1(4) . . ?
C19 C20 C21 174.7(5) . . ?
C22 C21 C26 118.9(3) . . ?
C22 C21 C20 120.1(3) . . ?
C26 C21 C20 120.9(3) . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 118.9(3) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 C32 130.5(3) . . ?
C25 C24 C32 109.0(3) . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 C27 128.8(3) . . ?
C24 C25 C27 110.6(3) . . ?
C25 C26 C21 119.7(3) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C37 C27 C25 101.1(3) . . ?
C37 C27 C30 112.2(3) . . ?
C25 C27 C30 112.6(3) . . ?
C37 C27 C28 111.2(3) . . ?
C25 C27 C28 110.4(3) . . ?
C30 C27 C28 109.2(3) . . ?
C29 C28 C27 114.3(3) . . ?
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 114.9(3) . . ?
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 . . ?
C33 C32 C37 121.2(3) . . ?
C33 C32 C24 130.4(3) . . ?
C37 C32 C24 108.3(3) . . ?
C34 C33 C32 118.5(3) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C33 C34 C35 121.1(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 C38 120.5(3) . . ?
C34 C35 C38 119.5(3) . . ?
C35 C36 C37 119.5(3) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C32 119.7(3) . . ?
C36 C37 C27 129.3(3) . . ?
C32 C37 C27 110.9(3) . . ?
N1 C38 C35 124.2(3) . . ?
N1 C38 S1 115.9(3) . . ?
C35 C38 S1 119.9(3) . . ?
N1 C39 C40 124.8(4) . . ?
N1 C39 C44 115.7(3) . . ?
C40 C39 C44 119.4(3) . . ?
C41 C40 C39 118.5(4) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C42 C41 C40 120.7(4) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 121.8(4) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C42 117.2(4) . . ?
C44 C43 H43 121.4 . . ?
C42 C43 H43 121.4 . . ?
C43 C44 C39 122.4(3) . . ?
C43 C44 S1 128.6(3) . . ?
C39 C44 S1 109.0(3) . . ?
C19 Au1 P1 171.87(11) . . ?
C38 N1 C39 110.1(3) . . ?
C13 P1 C1 107.55(17) . . ?
C13 P1 C7 106.96(17) . . ?
C1 P1 C7 105.28(17) . . ?
C13 P1 Au1 110.89(12) . . ?
C1 P1 Au1 106.96(12) . . ?
C7 P1 Au1 118.61(13) . . ?
C44 S1 C38 89.21(17) . . ?
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 1.529(5) . ?
C1 C2 1.540(6) . ?
C1 P1 1.844(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.529(5) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.517(6) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 C5 1.519(7) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C6 1.537(5) . ?
C5 H5A 0.9900 . ?
C5 H5AB 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C12 1.531(5) . ?
C7 C8 1.550(5) . ?
C7 P1 1.847(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.518(5) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.515(6) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C11 1.522(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.522(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.537(5) . ?
C13 C18 1.540(5) . ?
C13 P1 1.841(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.511(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.534(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.508(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.518(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.198(5) . ?
C19 Au1 2.007(4) . ?
C20 C21 1.439(5) . ?
C21 C22 1.402(5) . ?
C21 C26 1.415(5) . ?
C22 C23 1.379(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.402(5) . ?
C24 C32 1.465(5) . ?
C25 C26 1.365(5) . ?
C25 C27 1.530(4) . ?
C26 H26 0.9500 . ?
C27 C37 1.529(5) . ?
C27 C30 1.533(6) . ?
C27 C28 1.558(6) . ?
C28 C29 1.522(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.525(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.392(5) . ?
C32 C37 1.404(5) . ?
C33 C34 1.384(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.403(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(5) . ?
C35 C38 1.468(5) . ?
C36 C37 1.393(5) . ?
C36 H36 0.9500 . ?
C38 N1 1.299(4) . ?
C38 S1 1.754(4) . ?
C39 N1 1.395(4) . ?
C39 C40 1.398(5) . ?
C39 C44 1.400(5) . ?
C40 C41 1.388(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(5) . ?
C43 H43 0.9500 . ?
C44 S1 1.735(4) . ?
Au1 P1 2.2878(9) . ?
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 -53.4(4) . . . . ?
P1 C1 C2 C3 177.2(3) . . . . ?
C1 C2 C3 C4 54.0(5) . . . . ?
C2 C3 C4 C5 -55.9(5) . . . . ?
C3 C4 C5 C6 57.0(4) . . . . ?
C2 C1 C6 C5 55.2(4) . . . . ?
P1 C1 C6 C5 -178.6(3) . . . . ?
C4 C5 C6 C1 -57.2(5) . . . . ?
C12 C7 C8 C9 57.1(4) . . . . ?
P1 C7 C8 C9 -173.6(3) . . . . ?
C7 C8 C9 C10 -57.4(4) . . . . ?
C8 C9 C10 C11 56.1(5) . . . . ?
C9 C10 C11 C12 -54.8(5) . . . . ?
C10 C11 C12 C7 54.8(5) . . . . ?
C8 C7 C12 C11 -55.6(5) . . . . ?
P1 C7 C12 C11 174.1(3) . . . . ?
C18 C13 C14 C15 54.0(5) . . . . ?
P1 C13 C14 C15 176.1(3) . . . . ?
C13 C14 C15 C16 -54.3(5) . . . . ?
C14 C15 C16 C17 54.4(5) . . . . ?
C15 C16 C17 C18 -55.4(5) . . . . ?
C16 C17 C18 C13 57.8(5) . . . . ?
C14 C13 C18 C17 -56.1(4) . . . . ?
P1 C13 C18 C17 -178.9(3) . . . . ?
C26 C21 C22 C23 -2.3(6) . . . . ?
C20 C21 C22 C23 173.8(4) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C22 C23 C24 C25 2.2(6) . . . . ?
C22 C23 C24 C32 -176.9(4) . . . . ?
C23 C24 C25 C26 -2.5(6) . . . . ?
C32 C24 C25 C26 176.7(4) . . . . ?
C23 C24 C25 C27 179.6(4) . . . . ?
C32 C24 C25 C27 -1.2(5) . . . . ?
C24 C25 C26 C21 0.4(6) . . . . ?
C27 C25 C26 C21 177.9(4) . . . . ?
C22 C21 C26 C25 2.0(6) . . . . ?
C20 C21 C26 C25 -174.1(4) . . . . ?
C26 C25 C27 C37 -176.0(4) . . . . ?
C24 C25 C27 C37 1.7(4) . . . . ?
C26 C25 C27 C30 64.1(6) . . . . ?
C24 C25 C27 C30 -118.2(4) . . . . ?
C26 C25 C27 C28 -58.2(6) . . . . ?
C24 C25 C27 C28 119.5(4) . . . . ?
C37 C27 C28 C29 57.0(4) . . . . ?
C25 C27 C28 C29 -54.4(4) . . . . ?
C30 C27 C28 C29 -178.6(3) . . . . ?
C37 C27 C30 C31 -60.2(4) . . . . ?
C25 C27 C30 C31 53.1(4) . . . . ?
C28 C27 C30 C31 176.1(3) . . . . ?
C23 C24 C32 C33 2.7(8) . . . . ?
C25 C24 C32 C33 -176.4(4) . . . . ?
C23 C24 C32 C37 179.2(4) . . . . ?
C25 C24 C32 C37 0.1(5) . . . . ?
C37 C32 C33 C34 -1.0(6) . . . . ?
C24 C32 C33 C34 175.1(4) . . . . ?
C32 C33 C34 C35 0.6(6) . . . . ?
C33 C34 C35 C36 0.7(6) . . . . ?
C33 C34 C35 C38 -179.9(4) . . . . ?
C34 C35 C36 C37 -1.6(6) . . . . ?
C38 C35 C36 C37 179.0(4) . . . . ?
C35 C36 C37 C32 1.2(6) . . . . ?
C35 C36 C37 C27 -176.2(4) . . . . ?
C33 C32 C37 C36 0.2(6) . . . . ?
C24 C32 C37 C36 -176.7(4) . . . . ?
C33 C32 C37 C27 178.0(4) . . . . ?
C24 C32 C37 C27 1.1(5) . . . . ?
C25 C27 C37 C36 175.9(4) . . . . ?
C30 C27 C37 C36 -64.0(6) . . . . ?
C28 C27 C37 C36 58.7(6) . . . . ?
C25 C27 C37 C32 -1.7(4) . . . . ?
C30 C27 C37 C32 118.5(4) . . . . ?
C28 C27 C37 C32 -118.9(3) . . . . ?
C36 C35 C38 N1 18.5(6) . . . . ?
C34 C35 C38 N1 -160.9(4) . . . . ?
C36 C35 C38 S1 -161.7(3) . . . . ?
C34 C35 C38 S1 19.0(5) . . . . ?
N1 C39 C40 C41 177.5(4) . . . . ?
C44 C39 C40 C41 -0.3(6) . . . . ?
C39 C40 C41 C42 0.8(7) . . . . ?
C40 C41 C42 C43 -0.7(7) . . . . ?
C41 C42 C43 C44 0.0(7) . . . . ?
C42 C43 C44 C39 0.6(6) . . . . ?
C42 C43 C44 S1 -178.4(3) . . . . ?
N1 C39 C44 C43 -178.4(4) . . . . ?
C40 C39 C44 C43 -0.4(6) . . . . ?
N1 C39 C44 S1 0.7(5) . . . . ?
C40 C39 C44 S1 178.7(3) . . . . ?
C35 C38 N1 C39 177.8(4) . . . . ?
S1 C38 N1 C39 -2.1(4) . . . . ?
C40 C39 N1 C38 -177.0(4) . . . . ?
C44 C39 N1 C38 0.8(5) . . . . ?
C14 C13 P1 C1 57.9(3) . . . . ?
C18 C13 P1 C1 179.9(3) . . . . ?
C14 C13 P1 C7 170.5(3) . . . . ?
C18 C13 P1 C7 -67.5(3) . . . . ?
C14 C13 P1 Au1 -58.8(3) . . . . ?
C18 C13 P1 Au1 63.2(3) . . . . ?
C6 C1 P1 C13 58.2(3) . . . . ?
C2 C1 P1 C13 -174.8(3) . . . . ?
C6 C1 P1 C7 -55.6(4) . . . . ?
C2 C1 P1 C7 71.4(3) . . . . ?
C6 C1 P1 Au1 177.3(3) . . . . ?
C2 C1 P1 Au1 -55.6(3) . . . . ?
C12 C7 P1 C13 100.4(3) . . . . ?
C8 C7 P1 C13 -27.7(3) . . . . ?
C12 C7 P1 C1 -145.4(3) . . . . ?
C8 C7 P1 C1 86.6(3) . . . . ?
C12 C7 P1 Au1 -25.8(3) . . . . ?
C8 C7 P1 Au1 -153.9(2) . . . . ?
C43 C44 S1 C38 177.6(4) . . . . ?
C39 C44 S1 C38 -1.5(3) . . . . ?
N1 C38 S1 C44 2.2(3) . . . . ?
C35 C38 S1 C44 -177.7(3) . . . . ?
