# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jjm_1_145_0m
_database_code_depnum_ccdc_archive 'CCDC 1953520'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2019-09-13 deposited with the CCDC.	2020-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H53 Au N P S'
_chemical_formula_weight         855.87

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5754(5)
_cell_length_b                   14.0285(7)
_cell_length_c                   14.1291(9)
_cell_angle_alpha                106.091(2)
_cell_angle_beta                 98.004(2)
_cell_angle_gamma                106.3596(17)
_cell_volume                     1878.03(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7259
_cell_measurement_theta_min      2.8556
_cell_measurement_theta_max      28.2920

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.047
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_T_max  0.7457
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26102
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             8750
_reflns_number_gt                7004
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev900 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+0.4044P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8750
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         1.947
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.144

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jjm_1_141_0m
_database_code_depnum_ccdc_archive 'CCDC 1953522'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2019-09-13 deposited with the CCDC.	2020-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H35 Au N P S'
_chemical_formula_weight         837.72

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7524(4)
_cell_length_b                   13.6920(6)
_cell_length_c                   16.4993(8)
_cell_angle_alpha                114.3972(15)
_cell_angle_beta                 90.4473(18)
_cell_angle_gamma                103.7777(16)
_cell_volume                     1736.22(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      3.0649
_cell_measurement_theta_max      30.5495

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    4.376
_shelx_estimated_absorpt_T_min   0.420
_shelx_estimated_absorpt_T_max   0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6503
_exptl_absorpt_correction_T_max  0.7465
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51677
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.296
_diffrn_reflns_theta_max         33.214
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13091
_reflns_number_gt                10286
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev900 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+1.2299P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13091
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0520
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         2.400
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.132

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jjm_1_139_0m
_database_code_depnum_ccdc_archive 'CCDC 1953521'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2019-09-13 deposited with the CCDC.	2020-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H56 Au N3 S, 0.784(C H2 Cl2)'
_chemical_formula_sum            'C53.78 H57.57 Au Cl1.57 N3 S'
_chemical_formula_weight         1030.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.0586(5)
_cell_length_b                   17.6860(7)
_cell_length_c                   19.2675(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5131.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.9400
_cell_measurement_theta_max      32.0234

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             2092
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    3.025
_shelx_estimated_absorpt_T_min   0.569
_shelx_estimated_absorpt_T_max   0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_T_max  0.7465
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54147
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.905
_diffrn_reflns_theta_max         33.161
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             15987
_reflns_number_gt                11944
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.744
_reflns_Friedel_fraction_max     0.759
_reflns_Friedel_fraction_full    0.970

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev900 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The methylene chloride molecule was refined as partially occupied. 
The occupancy rate refined to 0.784(5).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0111P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4436 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15987
_refine_ls_number_parameters     561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0565
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.2685(3) 0.3200(2) 0.4909(2) 0.0239(9) Uani 1 1 d . . . . .
C2 C 0.1615(3) 0.2339(2) 0.5129(2) 0.0279(9) Uani 1 1 d . . . . .
H2 H 0.133177 0.189368 0.529408 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1238(3) 0.2898(2) 0.4769(2) 0.0280(8) Uani 1 1 d . . . . .
H3 H 0.063429 0.292404 0.462766 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3162(2) 0.2089(2) 0.5581(2) 0.0234(8) Uani 1 1 d . . . . .
C5 C 0.3642(2) 0.1564(2) 0.5203(2) 0.0288(9) Uani 1 1 d . . . . .
C6 C 0.4287(3) 0.1154(2) 0.5568(2) 0.0282(9) Uani 1 1 d . . . . .
H6 H 0.464270 0.079666 0.532714 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4417(3) 0.1258(3) 0.6266(2) 0.0330(9) Uani 1 1 d . . . . .
H7 H 0.485964 0.097336 0.650091 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3906(3) 0.1774(2) 0.6629(2) 0.0316(9) Uani 1 1 d . . . . .
H8 H 0.399871 0.183841 0.711324 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3257(3) 0.2201(2) 0.6293(2) 0.0293(9) Uani 1 1 d . . . . .
C10 C 0.3521(3) 0.1440(3) 0.4426(2) 0.0316(11) Uani 1 1 d . . . . .
H10 H 0.301271 0.176311 0.427289 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4340(3) 0.1686(3) 0.4011(2) 0.0481(13) Uani 1 1 d . . . . .
H11A H 0.447096 0.221788 0.410872 0.072 Uiso 1 1 calc R U . . .
H11B H 0.422330 0.162264 0.351385 0.072 Uiso 1 1 calc R U . . .
H11C H 0.484995 0.137342 0.414447 0.072 Uiso 1 1 calc R U . . .
C12 C 0.3275(4) 0.0620(3) 0.4273(3) 0.0486(13) Uani 1 1 d . . . . .
H12A H 0.375989 0.028766 0.442060 0.073 Uiso 1 1 calc R U . . .
H12B H 0.317554 0.055890 0.377306 0.073 Uiso 1 1 calc R U . . .
H12C H 0.273217 0.048795 0.452510 0.073 Uiso 1 1 calc R U . . .
C13 C 0.2698(3) 0.2771(3) 0.6690(2) 0.0424(12) Uani 1 1 d . . . . .
H13 H 0.219233 0.293225 0.638821 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3274(5) 0.3474(4) 0.6858(4) 0.088(2) Uani 1 1 d . . . . .
H14A H 0.293410 0.382277 0.715075 0.132 Uiso 1 1 calc R U . . .
H14B H 0.344014 0.372803 0.642557 0.132 Uiso 1 1 calc R U . . .
H14C H 0.381148 0.331461 0.710501 0.132 Uiso 1 1 calc R U . . .
C15 C 0.2329(6) 0.2447(5) 0.7347(4) 0.123(4) Uani 1 1 d . . . . .
H15A H 0.281463 0.224616 0.763098 0.185 Uiso 1 1 calc R U . . .
H15B H 0.191264 0.203875 0.723517 0.185 Uiso 1 1 calc R U . . .
H15C H 0.201732 0.284377 0.760551 0.185 Uiso 1 1 calc R U . . .
C16 C 0.1771(3) 0.4116(2) 0.4236(2) 0.0293(9) Uani 1 1 d . . . . .
C17 C 0.1491(3) 0.4777(3) 0.4578(2) 0.0345(12) Uani 1 1 d . . . . .
C18 C 0.1353(3) 0.5407(3) 0.4169(3) 0.0512(14) Uani 1 1 d . . . . .
H18 H 0.116087 0.586561 0.437740 0.061 Uiso 1 1 calc R U . . .
C19 C 0.1490(4) 0.5381(3) 0.3462(3) 0.0608(17) Uani 1 1 d . . . . .
H19 H 0.138645 0.582107 0.319185 0.073 Uiso 1 1 calc R U . . .
C20 C 0.1775(3) 0.4731(3) 0.3139(3) 0.0521(14) Uani 1 1 d . . . . .
H20 H 0.186947 0.472895 0.265157 0.063 Uiso 1 1 calc R U . . .
C21 C 0.1926(3) 0.4067(3) 0.3527(2) 0.0368(11) Uani 1 1 d . . . . .
C22 C 0.1363(3) 0.4816(3) 0.5351(3) 0.0399(12) Uani 1 1 d . . . . .
H22 H 0.119889 0.429944 0.551906 0.048 Uiso 1 1 calc R U . . .
C23 C 0.2238(3) 0.5046(3) 0.5703(3) 0.0573(15) Uani 1 1 d . . . . .
H23A H 0.214415 0.509005 0.620482 0.086 Uiso 1 1 calc R U . . .
H23B H 0.243663 0.553279 0.551746 0.086 Uiso 1 1 calc R U . . .
H23C H 0.269042 0.466012 0.561165 0.086 Uiso 1 1 calc R U . . .
C24 C 0.0624(3) 0.5369(3) 0.5576(3) 0.0522(14) Uani 1 1 d . . . . .
H24A H 0.049567 0.529783 0.607066 0.078 Uiso 1 1 calc R U . . .
H24B H 0.008549 0.527042 0.530484 0.078 Uiso 1 1 calc R U . . .
H24C H 0.082038 0.588995 0.549615 0.078 Uiso 1 1 calc R U . . .
C25 C 0.2253(3) 0.3353(3) 0.3169(2) 0.0425(12) Uani 1 1 d . . . . .
H25 H 0.225962 0.293977 0.352328 0.051 Uiso 1 1 calc R U . . .
C26 C 0.3208(3) 0.3448(3) 0.2899(3) 0.0559(16) Uani 1 1 d . . . . .
H26A H 0.359806 0.359493 0.328300 0.084 Uiso 1 1 calc R U . . .
H26B H 0.322032 0.384133 0.254033 0.084 Uiso 1 1 calc R U . . .
H26C H 0.341458 0.296901 0.270058 0.084 Uiso 1 1 calc R U . . .
C27 C 0.1620(4) 0.3109(4) 0.2587(3) 0.0578(15) Uani 1 1 d . . . . .
H27A H 0.102591 0.302505 0.277874 0.087 Uiso 1 1 calc R U . . .
H27B H 0.183793 0.264009 0.237595 0.087 Uiso 1 1 calc R U . . .
H27C H 0.159301 0.350668 0.223286 0.087 Uiso 1 1 calc R U . . .
C28 C 0.5037(3) 0.4203(2) 0.4626(2) 0.0295(10) Uani 1 1 d . . . . .
C29 C 0.5705(3) 0.4562(2) 0.4533(2) 0.0280(9) Uani 1 1 d . . . . .
C30 C 0.6490(3) 0.5021(2) 0.4420(2) 0.0258(9) Uani 1 1 d . . . . .
C31 C 0.6562(3) 0.5735(2) 0.4734(2) 0.0273(8) Uani 1 1 d . . . . .
H31 H 0.611086 0.590952 0.503922 0.033 Uiso 1 1 calc R U . . .
C32 C 0.7296(2) 0.6181(2) 0.45952(18) 0.0251(9) Uani 1 1 d . . . . .
C33 C 0.7962(3) 0.5926(2) 0.4149(2) 0.0235(9) Uani 1 1 d . . . . .
C34 C 0.7903(3) 0.5210(2) 0.3848(2) 0.0250(9) Uani 1 1 d . . . . .
H34 H 0.836385 0.502954 0.355501 0.030 Uiso 1 1 calc R U . . .
C35 C 0.7169(3) 0.4766(2) 0.3982(2) 0.0281(9) Uani 1 1 d . . . . .
H35 H 0.712279 0.428121 0.377359 0.034 Uiso 1 1 calc R U . . .
C36 C 0.7482(3) 0.6995(2) 0.4830(2) 0.0284(9) Uani 1 1 d . . . . .
C37 C 0.6711(3) 0.7523(2) 0.4641(2) 0.0384(12) Uani 1 1 d . . . . .
H37A H 0.618377 0.737141 0.491452 0.046 Uiso 1 1 calc R U . . .
H37B H 0.687162 0.804312 0.478477 0.046 Uiso 1 1 calc R U . . .
C38 C 0.6452(3) 0.7541(3) 0.3880(3) 0.0501(14) Uani 1 1 d . . . . .
H38A H 0.592634 0.786132 0.381975 0.075 Uiso 1 1 calc R U . . .
H38B H 0.631788 0.702686 0.372208 0.075 Uiso 1 1 calc R U . . .
H38C H 0.694443 0.774671 0.360601 0.075 Uiso 1 1 calc R U . . .
C39 C 0.7657(3) 0.7046(3) 0.5624(2) 0.0390(11) Uani 1 1 d . . . . .
H39A H 0.776470 0.758200 0.574555 0.047 Uiso 1 1 calc R U . . .
H39B H 0.711469 0.688193 0.587161 0.047 Uiso 1 1 calc R U . . .
C40 C 0.8430(4) 0.6581(3) 0.5882(2) 0.0481(13) Uani 1 1 d . . . . .
H40A H 0.897315 0.673831 0.564165 0.072 Uiso 1 1 calc R U . . .
H40B H 0.831702 0.604479 0.578883 0.072 Uiso 1 1 calc R U . . .
H40C H 0.850144 0.665808 0.638228 0.072 Uiso 1 1 calc R U . . .
C41 C 0.8605(2) 0.6535(2) 0.4045(2) 0.0252(9) Uani 1 1 d . . . . .
C42 C 0.8325(3) 0.7172(2) 0.4412(2) 0.0248(8) Uani 1 1 d . . . . .
C43 C 0.8777(3) 0.7844(2) 0.43544(19) 0.0251(8) Uani 1 1 d . . . . .
H43 H 0.858274 0.827641 0.460466 0.030 Uiso 1 1 calc R U . . .
C44 C 0.9529(3) 0.7887(2) 0.3922(2) 0.0246(9) Uani 1 1 d . . . . .
C45 C 0.9824(3) 0.7237(3) 0.3584(2) 0.0285(9) Uani 1 1 d . . . . .
H45 H 1.034825 0.725998 0.331037 0.034 Uiso 1 1 calc R U . . .
C46 C 0.9373(2) 0.6562(2) 0.3638(2) 0.0265(9) Uani 1 1 d . . . . .
H46 H 0.957918 0.612337 0.340277 0.032 Uiso 1 1 calc R U . . .
C47 C 0.9967(2) 0.8614(3) 0.37766(18) 0.0254(9) Uani 1 1 d . . . . .
C48 C 1.0351(3) 0.9955(3) 0.3662(2) 0.0336(10) Uani 1 1 d . . . . .
C49 C 1.0901(3) 0.9440(3) 0.3320(2) 0.0310(10) Uani 1 1 d . . . . .
C50 C 1.1621(3) 0.9709(3) 0.2926(2) 0.0412(12) Uani 1 1 d . . . . .
H50 H 1.200347 0.936948 0.268745 0.049 Uiso 1 1 calc R U . . .
C51 C 1.1757(4) 1.0486(3) 0.2896(2) 0.0516(15) Uani 1 1 d . . . . .
H51 H 1.223775 1.067740 0.262965 0.062 Uiso 1 1 calc R U . . .
C52 C 1.1206(4) 1.0989(3) 0.3245(2) 0.0506(13) Uani 1 1 d . . . . .
H52 H 1.131634 1.151701 0.321328 0.061 Uiso 1 1 calc R U . . .
C53 C 1.0499(4) 1.0732(3) 0.3639(3) 0.0462(13) Uani 1 1 d . . . . .
H53 H 1.012829 1.107364 0.388513 0.055 Uiso 1 1 calc R U . . .
N1 N 0.25011(19) 0.25343(17) 0.52168(18) 0.0228(6) Uani 1 1 d . . . . .
N2 N 0.1891(2) 0.34336(18) 0.46407(16) 0.0238(7) Uani 1 1 d . . . . .
N3 N 1.0676(2) 0.8682(2) 0.33927(15) 0.0295(7) Uani 1 1 d . . . . .
S1 S 0.95213(8) 0.94613(7) 0.40903(6) 0.0361(3) Uani 1 1 d . . . . .
Au1 Au 0.38780(2) 0.37023(2) 0.47843(2) 0.02403(4) Uani 1 1 d . . . . .
C54 C 0.4155(7) 0.5475(5) 0.3415(4) 0.080(3) Uani 0.784(5) 1 d . . P A 1
H54A H 0.360835 0.519337 0.353369 0.096 Uiso 0.784(5) 1 calc R U P A 1
H54B H 0.466837 0.516545 0.356417 0.096 Uiso 0.784(5) 1 calc R U P A 1
Cl1 Cl 0.41642(18) 0.63045(17) 0.38677(12) 0.1004(11) Uani 0.784(5) 1 d . . P A
1
Cl2 Cl 0.4201(2) 0.55862(18) 0.25321(12) 0.1146(13) Uani 0.784(5) 1 d . . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.347(5) . ?
C1 N2 1.366(5) . ?
C1 Au1 2.019(4) . ?
C2 C3 1.334(5) . ?
C2 N1 1.389(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.388(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(5) . ?
C4 C9 1.395(6) . ?
C4 N1 1.450(5) . ?
C5 C6 1.402(5) . ?
C5 C10 1.523(5) . ?
C6 C7 1.370(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(6) . ?
C8 H8 0.9500 . ?
C9 C13 1.519(6) . ?
C10 C12 1.525(7) . ?
C10 C11 1.533(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.496(8) . ?
C13 C14 1.550(8) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.389(6) . ?
C16 C17 1.406(6) . ?
C16 N2 1.449(5) . ?
C17 C18 1.381(7) . ?
C17 C22 1.504(7) . ?
C18 C19 1.378(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.409(7) . ?
C20 H20 0.9500 . ?
C21 C25 1.521(7) . ?
C22 C23 1.537(7) . ?
C22 C24 1.544(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.533(7) . ?
C25 C26 1.540(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.203(6) . ?
C28 Au1 1.981(4) . ?
C29 C30 1.451(6) . ?
C30 C35 1.400(6) . ?
C30 C31 1.403(6) . ?
C31 C32 1.385(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(5) . ?
C32 C36 1.534(6) . ?
C33 C34 1.395(6) . ?
C33 C41 1.462(5) . ?
C34 C35 1.380(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.534(6) . ?
C36 C42 1.537(5) . ?
C36 C39 1.554(6) . ?
C37 C38 1.518(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.509(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.395(5) . ?
C41 C46 1.398(5) . ?
C42 C43 1.374(5) . ?
C43 C44 1.408(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.395(6) . ?
C44 C47 1.472(6) . ?
C45 C46 1.378(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 N3 1.305(5) . ?
C47 S1 1.750(4) . ?
C48 C53 1.393(7) . ?
C48 C49 1.397(6) . ?
C48 S1 1.733(4) . ?
C49 N3 1.389(6) . ?
C49 C50 1.407(6) . ?
C50 C51 1.391(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.384(7) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 Cl1 1.707(9) . ?
C54 Cl2 1.713(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?

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
N1 C1 N2 104.6(3) . . ?
N1 C1 Au1 128.3(3) . . ?
N2 C1 Au1 126.9(3) . . ?
C3 C2 N1 106.7(3) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C2 C3 N2 107.3(3) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
C5 C4 C9 124.0(4) . . ?
C5 C4 N1 118.0(3) . . ?
C9 C4 N1 118.0(4) . . ?
C4 C5 C6 116.4(4) . . ?
C4 C5 C10 123.4(4) . . ?
C6 C5 C10 120.2(4) . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 120.3(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 120.8(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 116.9(4) . . ?
C8 C9 C13 120.9(4) . . ?
C4 C9 C13 122.2(4) . . ?
C5 C10 C12 110.9(4) . . ?
C5 C10 C11 112.1(4) . . ?
C12 C10 C11 111.3(4) . . ?
C5 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C9 112.2(5) . . ?
C15 C13 C14 109.8(6) . . ?
C9 C13 C14 109.1(4) . . ?
C15 C13 H13 108.6 . . ?
C9 C13 H13 108.6 . . ?
C14 C13 H13 108.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 124.3(4) . . ?
C21 C16 N2 117.2(4) . . ?
C17 C16 N2 118.5(4) . . ?
C18 C17 C16 116.6(4) . . ?
C18 C17 C22 120.6(5) . . ?
C16 C17 C22 122.8(4) . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 121.5(5) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 120.4(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 116.2(5) . . ?
C16 C21 C25 123.5(4) . . ?
C20 C21 C25 120.3(4) . . ?
C17 C22 C23 109.8(4) . . ?
C17 C22 C24 113.6(4) . . ?
C23 C22 C24 109.1(4) . . ?
C17 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 111.4(4) . . ?
C21 C25 C26 111.4(4) . . ?
C27 C25 C26 111.3(4) . . ?
C21 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 Au1 174.7(4) . . ?
C28 C29 C30 177.8(4) . . ?
C35 C30 C31 119.6(4) . . ?
C35 C30 C29 120.3(4) . . ?
C31 C30 C29 120.1(4) . . ?
C32 C31 C30 119.4(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 120.5(4) . . ?
C31 C32 C36 128.6(3) . . ?
C33 C32 C36 110.8(3) . . ?
C34 C33 C32 120.3(4) . . ?
C34 C33 C41 130.8(4) . . ?
C32 C33 C41 108.7(3) . . ?
C35 C34 C33 119.3(4) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C30 120.9(4) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
C32 C36 C37 111.3(3) . . ?
C32 C36 C42 100.8(3) . . ?
C37 C36 C42 112.1(4) . . ?
C32 C36 C39 112.1(4) . . ?
C37 C36 C39 109.1(4) . . ?
C42 C36 C39 111.3(3) . . ?
C38 C37 C36 115.9(4) . . ?
C38 C37 H37A 108.3 . . ?
C36 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C36 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C36 115.1(4) . . ?
C40 C39 H39A 108.5 . . ?
C36 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
C36 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 120.4(4) . . ?
C42 C41 C33 109.0(3) . . ?
C46 C41 C33 130.5(4) . . ?
C43 C42 C41 120.6(4) . . ?
C43 C42 C36 128.9(4) . . ?
C41 C42 C36 110.5(3) . . ?
C42 C43 C44 119.5(4) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C45 C44 C43 119.2(4) . . ?
C45 C44 C47 119.2(4) . . ?
C43 C44 C47 121.4(4) . . ?
C46 C45 C44 121.5(4) . . ?
C46 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C45 C46 C41 118.7(4) . . ?
C45 C46 H46 120.7 . . ?
C41 C46 H46 120.7 . . ?
N3 C47 C44 123.7(4) . . ?
N3 C47 S1 115.5(3) . . ?
C44 C47 S1 120.7(3) . . ?
C53 C48 C49 122.2(4) . . ?
C53 C48 S1 128.9(4) . . ?
C49 C48 S1 108.8(3) . . ?
N3 C49 C48 115.9(4) . . ?
N3 C49 C50 124.7(4) . . ?
C48 C49 C50 119.4(4) . . ?
C51 C50 C49 118.0(5) . . ?
C51 C50 H50 121.0 . . ?
C49 C50 H50 121.0 . . ?
C50 C51 C52 121.7(5) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C53 C52 C51 120.9(5) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C48 117.7(5) . . ?
C52 C53 H53 121.1 . . ?
C48 C53 H53 121.1 . . ?
C1 N1 C2 111.2(3) . . ?
C1 N1 C4 123.2(3) . . ?
C2 N1 C4 125.7(3) . . ?
C1 N2 C3 110.2(3) . . ?
C1 N2 C16 124.4(3) . . ?
C3 N2 C16 125.2(3) . . ?
C47 N3 C49 110.2(4) . . ?
C48 S1 C47 89.5(2) . . ?
C28 Au1 C1 177.86(17) . . ?
Cl1 C54 Cl2 114.2(5) . . ?
Cl1 C54 H54A 108.7 . . ?
Cl2 C54 H54A 108.7 . . ?
Cl1 C54 H54B 108.7 . . ?
Cl2 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?

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
N1 C2 C3 N2 -0.3(5) . . . . ?
C9 C4 C5 C6 -3.1(6) . . . . ?
N1 C4 C5 C6 178.7(3) . . . . ?
C9 C4 C5 C10 179.2(4) . . . . ?
N1 C4 C5 C10 1.0(6) . . . . ?
C4 C5 C6 C7 1.6(6) . . . . ?
C10 C5 C6 C7 179.4(4) . . . . ?
C5 C6 C7 C8 0.1(6) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
C7 C8 C9 C4 -0.9(6) . . . . ?
C7 C8 C9 C13 -179.8(4) . . . . ?
C5 C4 C9 C8 2.7(6) . . . . ?
N1 C4 C9 C8 -179.1(3) . . . . ?
C5 C4 C9 C13 -178.4(4) . . . . ?
N1 C4 C9 C13 -0.2(6) . . . . ?
C4 C5 C10 C12 -122.3(4) . . . . ?
C6 C5 C10 C12 60.0(5) . . . . ?
C4 C5 C10 C11 112.6(5) . . . . ?
C6 C5 C10 C11 -65.1(5) . . . . ?
C8 C9 C13 C15 -47.7(7) . . . . ?
C4 C9 C13 C15 133.4(6) . . . . ?
C8 C9 C13 C14 74.1(6) . . . . ?
C4 C9 C13 C14 -104.8(5) . . . . ?
C21 C16 C17 C18 0.9(7) . . . . ?
N2 C16 C17 C18 -177.7(4) . . . . ?
C21 C16 C17 C22 -177.7(4) . . . . ?
N2 C16 C17 C22 3.8(6) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C22 C17 C18 C19 178.4(5) . . . . ?
C17 C18 C19 C20 -0.5(9) . . . . ?
C18 C19 C20 C21 0.6(9) . . . . ?
C17 C16 C21 C20 -0.8(7) . . . . ?
N2 C16 C21 C20 177.8(4) . . . . ?
C17 C16 C21 C25 178.4(4) . . . . ?
N2 C16 C21 C25 -3.1(6) . . . . ?
C19 C20 C21 C16 0.0(8) . . . . ?
C19 C20 C21 C25 -179.1(5) . . . . ?
C18 C17 C22 C23 -89.6(5) . . . . ?
C16 C17 C22 C23 88.9(5) . . . . ?
C18 C17 C22 C24 32.8(6) . . . . ?
C16 C17 C22 C24 -148.7(4) . . . . ?
C16 C21 C25 C27 123.8(5) . . . . ?
C20 C21 C25 C27 -57.0(6) . . . . ?
C16 C21 C25 C26 -111.2(5) . . . . ?
C20 C21 C25 C26 67.9(6) . . . . ?
C35 C30 C31 C32 1.2(6) . . . . ?
C29 C30 C31 C32 -176.9(4) . . . . ?
C30 C31 C32 C33 -0.2(6) . . . . ?
C30 C31 C32 C36 174.8(4) . . . . ?
C31 C32 C33 C34 -1.3(6) . . . . ?
C36 C32 C33 C34 -177.1(4) . . . . ?
C31 C32 C33 C41 174.6(4) . . . . ?
C36 C32 C33 C41 -1.3(4) . . . . ?
C32 C33 C34 C35 1.8(6) . . . . ?
C41 C33 C34 C35 -173.1(4) . . . . ?
C33 C34 C35 C30 -0.8(6) . . . . ?
C31 C30 C35 C34 -0.7(6) . . . . ?
C29 C30 C35 C34 177.4(4) . . . . ?
C31 C32 C36 C37 -53.1(6) . . . . ?
C33 C32 C36 C37 122.3(4) . . . . ?
C31 C32 C36 C42 -172.2(4) . . . . ?
C33 C32 C36 C42 3.3(4) . . . . ?
C31 C32 C36 C39 69.4(5) . . . . ?
C33 C32 C36 C39 -115.2(4) . . . . ?
C32 C36 C37 C38 -55.8(5) . . . . ?
C42 C36 C37 C38 56.2(5) . . . . ?
C39 C36 C37 C38 -180.0(4) . . . . ?
C32 C36 C39 C40 59.0(5) . . . . ?
C37 C36 C39 C40 -177.3(4) . . . . ?
C42 C36 C39 C40 -53.0(5) . . . . ?
C34 C33 C41 C42 173.7(4) . . . . ?
C32 C33 C41 C42 -1.6(5) . . . . ?
C34 C33 C41 C46 -3.4(7) . . . . ?
C32 C33 C41 C46 -178.7(4) . . . . ?
C46 C41 C42 C43 2.8(6) . . . . ?
C33 C41 C42 C43 -174.6(4) . . . . ?
C46 C41 C42 C36 -178.8(4) . . . . ?
C33 C41 C42 C36 3.8(5) . . . . ?
C32 C36 C42 C43 174.0(4) . . . . ?
C37 C36 C42 C43 55.5(6) . . . . ?
C39 C36 C42 C43 -67.0(6) . . . . ?
C32 C36 C42 C41 -4.2(4) . . . . ?
C37 C36 C42 C41 -122.7(4) . . . . ?
C39 C36 C42 C41 114.8(4) . . . . ?
C41 C42 C43 C44 -0.1(6) . . . . ?
C36 C42 C43 C44 -178.1(4) . . . . ?
C42 C43 C44 C45 -2.8(6) . . . . ?
C42 C43 C44 C47 172.3(4) . . . . ?
C43 C44 C45 C46 3.1(6) . . . . ?
C47 C44 C45 C46 -172.2(4) . . . . ?
C44 C45 C46 C41 -0.4(6) . . . . ?
C42 C41 C46 C45 -2.6(6) . . . . ?
C33 C41 C46 C45 174.2(4) . . . . ?
C45 C44 C47 N3 -6.4(6) . . . . ?
C43 C44 C47 N3 178.4(4) . . . . ?
C45 C44 C47 S1 170.8(3) . . . . ?
C43 C44 C47 S1 -4.4(5) . . . . ?
C53 C48 C49 N3 179.5(4) . . . . ?
S1 C48 C49 N3 0.0(5) . . . . ?
C53 C48 C49 C50 -1.3(7) . . . . ?
S1 C48 C49 C50 179.2(3) . . . . ?
N3 C49 C50 C51 179.3(4) . . . . ?
C48 C49 C50 C51 0.2(7) . . . . ?
C49 C50 C51 C52 0.4(7) . . . . ?
C50 C51 C52 C53 0.1(8) . . . . ?
C51 C52 C53 C48 -1.2(8) . . . . ?
C49 C48 C53 C52 1.8(7) . . . . ?
S1 C48 C53 C52 -178.9(4) . . . . ?
N2 C1 N1 C2 1.6(4) . . . . ?
Au1 C1 N1 C2 -173.0(3) . . . . ?
N2 C1 N1 C4 -179.1(3) . . . . ?
Au1 C1 N1 C4 6.3(6) . . . . ?
C3 C2 N1 C1 -0.8(5) . . . . ?
C3 C2 N1 C4 179.9(4) . . . . ?
C5 C4 N1 C1 -89.3(5) . . . . ?
C9 C4 N1 C1 92.4(5) . . . . ?
C5 C4 N1 C2 89.8(5) . . . . ?
C9 C4 N1 C2 -88.4(5) . . . . ?
N1 C1 N2 C3 -1.7(4) . . . . ?
Au1 C1 N2 C3 173.0(3) . . . . ?
N1 C1 N2 C16 -177.5(3) . . . . ?
Au1 C1 N2 C16 -2.8(5) . . . . ?
C2 C3 N2 C1 1.3(5) . . . . ?
C2 C3 N2 C16 177.0(4) . . . . ?
C21 C16 N2 C1 86.0(5) . . . . ?
C17 C16 N2 C1 -95.3(5) . . . . ?
C21 C16 N2 C3 -89.1(5) . . . . ?
C17 C16 N2 C3 89.6(5) . . . . ?
C44 C47 N3 C49 176.5(3) . . . . ?
S1 C47 N3 C49 -0.8(4) . . . . ?
C48 C49 N3 C47 0.5(5) . . . . ?
C50 C49 N3 C47 -178.7(4) . . . . ?
C53 C48 S1 C47 -179.8(5) . . . . ?
C49 C48 S1 C47 -0.4(3) . . . . ?
N3 C47 S1 C48 0.7(3) . . . . ?
C44 C47 S1 C48 -176.7(3) . . . . ?

_refine_diff_density_max         2.052
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.099

