# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_ov_sb_2012025_test_auto
_database_code_depnum_ccdc_archive 'CCDC 2521156'
loop_
_audit_author_name
_audit_author_address
'Shantabh Bedajna'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-04-10 downloaded from the CCDC.
;
_audit_creation_date             2025-08-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H29 Au Cl N P, C F3 O3 S'
_chemical_formula_sum            'C27 H29 Au Cl F3 N O3 P S'
_chemical_formula_weight         767.96
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNAuClOSF
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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'
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                   7.65975(10)
_cell_length_b                   13.30111(12)
_cell_length_c                   27.3888(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2790.46(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    61531
_cell_measurement_temperature    104(6)
_cell_measurement_theta_max      78.1020
_cell_measurement_theta_min      3.2000
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.210
_exptl_absorpt_coefficient_mu    12.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.128a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            107971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.451
_diffrn_reflns_theta_min         3.227
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -60.00   0.50    4.00    --  -47.23-144.00-138.00  120
  2  ω   -100.00 -23.00   0.50    4.00    --  -47.23 144.00 -83.00  154
  3  ω    -88.00 -14.00   0.50    4.00    --  -47.23 128.00 106.00  148
  4  ω   -118.00 -72.00   0.50    4.00    --  -47.23-128.00  31.00   92
  5  ω     45.00 105.00   0.50    4.00    --   47.23-144.00-138.00  120
  6  ω     36.00  95.00   0.50    4.00    --   47.23-128.00  31.00  118
  7  ω   -100.00 -23.00   0.50    9.16    --  -91.75 144.00 -83.00  154
  8  ω   -162.00 -72.00   0.50    9.16    --  -91.75-128.00  31.00  180
  9  ω   -153.00 -60.00   0.50    9.16    --  -91.75-144.00-138.00  186
 10  ω     45.00 125.00   0.50    9.16    --  113.25-144.00-138.00  160
 11  ω     45.00 125.00   0.50    9.16    --  113.25-144.00-138.00  160
 12  ω     93.00 178.00   0.50    9.16    --  113.25 128.00 106.00  170
 13  ω     43.00 114.00   0.50    9.16    --  113.25-128.00  31.00  142
 14  ω     82.00 170.00   0.50    9.16    --  113.25 144.00 -83.00  176
 15  ω    -28.00  -2.00   0.50    4.00    --    6.00 102.00 116.99   52
 16  ω     -7.00  20.00   0.50    4.00    --   14.00  72.00   6.83   54
 17  ω    -25.00   1.00   0.50    4.00    --  -18.00 -67.00 -16.30   52
 18  ω    -31.00  -5.00   0.50    4.00    --  -22.00 -62.00  38.36   52
 19  ω      5.00  31.00   0.50    4.00    --   22.00  62.00 -54.17   52
 20  ω     11.00  38.00   0.50    4.00    --   26.00  57.00 155.56   54
 21  ω     16.00  42.00   0.50    4.00    --   30.00  55.00  68.86   52
 22  ω     16.00  48.00   0.50    4.00    --   30.00  52.00-152.41   64
 23  ω     16.00  42.00   0.50    4.00    --   30.00  55.00 124.27   52
 24  ω     16.00  42.00   0.50    4.00    --   30.00  55.00-176.03   52
 25  ω    -46.00 -20.00   0.50    4.00    --  -34.00 -53.00-121.65   52
 26  ω    -46.00 -20.00   0.50    4.00    --  -34.00 -53.00 167.93   52
 27  ω    -54.00 -28.00   0.50    4.00    --  -42.00 -50.00  -4.27   52
 28  ω    -57.00 -29.00   0.50    4.00    --  -42.00 -49.00  33.08   56
 29  ω    -54.00 -28.00   0.50    4.00    --  -42.00 -50.00 -81.93   52
 30  ω    -54.00 -28.00   0.50    4.00    --  -42.00 -50.00 149.72   52
 31  ω    -61.00 -28.00   0.50    4.00    --  -42.00 -48.00 -24.80   66
 32  ω    -54.00 -28.00   0.50    4.00    --  -42.00 -50.00 -63.67   52
 33  ω    -54.00 -28.00   0.50    4.00    --  -42.00 -50.00-143.96   52
 34  ω   -122.00 -37.00   0.50    4.00    --  -50.00 -45.00 113.87  170
 35  ω   -122.00 -37.00   0.50    4.00    --  -50.00 -45.00 113.87  170
 36  ω   -134.00 -49.00   0.50    4.00    --  -62.00 -46.00 -26.74  170
 37  ω    -79.00 -49.00   0.50    4.00    --  -62.00 -46.00 -26.74   60
 38  ω    -89.00 -49.00   0.50    4.00    --  -62.00 -47.00-151.09   80
 39  ω   -124.00 -99.00   0.50    4.00    --  -62.00 -47.00 -81.87   50
 40  ω    -76.00 -50.00   0.50    4.00    --  -62.00 -47.00 -81.87   52
 41  ω    -74.00 -49.00   0.50    4.00    --  -62.00 -46.00 -53.44   50
 42  ω    -75.00 -49.00   0.50    4.00    --  -62.00 -47.00-103.01   52
 43  ω    -74.00 -49.00   0.50    4.00    --  -62.00 -46.00-136.79   50
 44  ω    -91.00 -54.00   0.50    4.00    --  -66.00 -46.00-110.74   74
 45  ω   -133.00-107.00   0.50    4.00    --  -70.00 -47.00-165.12   52
 46  ω    -85.00 -57.00   0.50    4.00    --  -70.00 -47.00 170.00   56
 47  ω    -94.00 -57.00   0.50    4.00    --  -70.00 -47.00  30.84   74
 48  ω    -87.00 -58.00   0.50    4.00    --  -70.00 -47.00 129.97   58
 49  ω    -87.00 -57.00   0.50    4.00    --  -70.00 -47.00  66.14   60
 50  ω   -142.00-116.00   0.50    4.00    --  -70.00 -47.00 129.97   52
 51  ω    -89.00 -57.00   0.50    4.00    --  -70.00 -47.00 117.63   64
 52  ω    -98.00 -57.00   0.50    4.00    --  -70.00 -47.00-165.12   82
 53  ω    -88.00 -62.00   0.50    4.00    --  -70.00 -47.00 107.36   52
 54  ω   -138.00-112.00   0.50    4.00    --  -70.00 -47.00  66.14   52
 55  ω    -83.00 -57.00   0.50    4.00    --  -70.00 -47.00 -57.98   52
 56  ω    -91.00 -58.00   0.50    4.00    --  -70.00 -47.00  -1.64   66
 57  ω    -86.00 -61.00   0.50    4.00    --  -74.00 -42.00 142.32   50
 58  ω    -90.00 -64.00   0.50    4.00    --  -78.00 -43.00  94.38   52
 59  ω    -96.00 -68.00   0.50    9.16    --  -82.00 -44.00 111.68   56
 60  ω    -98.00 -72.00   0.50    9.16    --  -86.00 -43.00 -80.31   52
 61  ω   -103.00 -77.00   0.50    9.16    --  -90.00 -45.00  96.38   52
 62  ω   -110.00 -77.00   0.50    9.16    --  -90.00 -40.00   3.32   66
 63  ω   -108.00 -80.00   0.50    9.16    --  -91.75 -45.00-150.00   56
 64  ω   -148.00-121.00   0.50    9.16    --  -91.75 -45.00-150.00   54
 65  ω   -105.00 -79.00   0.50    9.16    --  -91.75 -41.00-137.36   52
 66  ω   -107.00 -81.00   0.50    9.16    --  -91.75 -45.00 -90.00   52
 67  ω   -106.00 -79.00   0.50    9.16    --  -91.75 -45.00-120.00   54
 68  ω   -104.00 -79.00   0.50    9.16    --  -91.75 -46.00 -45.88   50
 69  ω   -113.00 -79.00   0.50    9.16    --  -91.75 -46.00-102.58   68
 70  ω   -150.00-124.00   0.50    9.16    --  -91.75 -46.00 -45.88   52
 71  ω   -162.00-134.00   0.50    9.16    --  -91.75 -45.00 -90.00   56
 72  ω   -105.00 -79.00   0.50    9.16    --  -91.75 -46.00  42.45   52
 73  ω   -104.00 -79.00   0.50    9.16    --  -91.75 -45.00 -30.00   50
 74  ω   -105.00 -79.00   0.50    9.16    --  -91.75 -45.00 -38.27   52
 75  ω   -105.00 -79.00   0.50    9.16    --  -91.75 -46.00-157.77   52
 76  ω   -104.00 -78.00   0.50    9.16    --  -91.75 -44.00  80.01   52
 77  ω   -155.00-114.00   0.50    9.16    --  -91.75 -44.00  80.01   82
 78  ω   -113.00 -80.00   0.50    9.16    --  -91.75 -45.00  60.00   66
 79  ω   -158.00-132.00   0.50    9.16    --  -91.75 -45.00-180.00   52
 80  ω   -114.00 -79.00   0.50    9.16    --  -91.75 -46.00-108.68   70
 81  ω   -122.00 -81.00   0.50    9.16    --  -91.75 -46.00 163.84   82
 82  ω   -105.00 -79.00   0.50    9.16    --  -91.75 -46.00 -18.67   52
 83  ω   -105.00 -79.00   0.50    9.16    --  -91.75 -46.00  73.91   52
 84  ω   -162.00 -83.00   0.50    9.16    --  -91.75 -47.00 150.87  158
 85  ω    -79.00 -54.00   0.50    9.16    --  -91.75 128.00 106.00   50
 86  ω   -105.00 -79.00   0.50    9.16    --  -91.75 -45.00-180.00   52
 87  ω   -107.00 -81.00   0.50    9.16    --  -91.75 -45.00 -60.00   52
 88  ω    106.00 178.00   0.50    9.16    --  113.25  61.00 150.00  144
 89  ω    104.00 153.00   0.50    9.16    --  113.25  45.00-180.00   98
 90  ω    107.00 136.00   0.50    9.16    --  113.25 -77.00 120.00   58
 91  ω    103.00 177.00   0.50    9.16    --  113.25  45.00   0.00  148
 92  ω    101.00 128.00   0.50    9.16    --  113.25  45.00 -90.00   54
 93  ω     42.00  84.00   0.50    9.16    --  113.25 -77.00 120.00   84
 94  ω    101.00 135.00   0.50    9.16    --  113.25  45.00  90.00   68
 95  ω    106.00 137.00   0.50    9.16    --  113.25  61.00  60.00   62
 96  ω     45.00 107.00   0.50    9.16    --  113.25-125.00  60.00  124
 97  ω    101.00 128.00   0.50    9.16    --  113.25  45.00-150.00   54
 98  ω    108.00 177.00   0.50    9.16    --  113.25  61.00-180.00  138
 99  ω     45.00 110.00   0.50    9.16    --  113.25-125.00 -90.00  130
100  ω    108.00 174.00   0.50    9.16    --  113.25  61.00-150.00  132
101  ω     85.00 111.00   0.50    9.16    --  113.25-125.00   0.00   52
102  ω     44.00  80.00   0.50    9.16    --  113.25-125.00   0.00   72
103  ω    106.00 178.00   0.50    9.16    --  113.25  61.00   0.00  144
104  ω    106.00 167.00   0.50    9.16    --  113.25  61.00  90.00  122
105  ω     51.00 108.00   0.50    9.16    --  113.25-106.00 153.57  114
106  ω    109.00 146.00   0.50    9.16    --  113.25  61.00 120.00   74
107  ω    152.00 177.00   0.50    9.16    --  113.25  61.00  30.00   50
108  ω    101.00 178.00   0.50    9.16    --  113.25  45.00  30.00  154
109  ω    104.00 139.00   0.50    9.16    --  113.25  45.00 -30.00   70
110  ω     44.00  73.00   0.50    9.16    --  113.25 -61.00 -90.00   58
111  ω    150.00 176.00   0.50    9.16    --  113.25  61.00 120.00   52
112  ω     45.00  75.00   0.50    9.16    --  113.25 -61.00  30.00   60
113  ω    106.00 133.00   0.50    9.16    --  113.25  61.00  30.00   54
114  ω    108.00 178.00   0.50    9.16    --  113.25  61.00 -60.00  140
115  ω    147.00 172.00   0.50    9.16    --  113.25  45.00 -60.00   50
116  ω    101.00 128.00   0.50    9.16    --  113.25  45.00 -60.00   54
117  ω    119.00 177.00   0.50    9.16    --  113.25 125.00 150.00  116
118  ω    101.00 130.00   0.50    9.16    --  113.25  45.00 150.00   58
119  ω    106.00 138.00   0.50    9.16    --  113.25  61.00 -30.00   64
120  ω    106.00 148.00   0.50    9.16    --  113.25  61.00 -90.00   84
121  ω     79.00 111.00   0.50    9.16    --  113.25-125.00 -30.00   64
122  ω     44.00  76.00   0.50    9.16    --  113.25-125.00 -30.00   64
123  ω    101.00 158.00   0.50    9.16    --  113.25  45.00 120.00  114
124  ω    149.00 176.00   0.50    9.16    --  113.25  45.00-120.00   54
125  ω     49.00  74.00   0.50    9.16    --  113.25 -61.00 -60.00   50
126  ω     51.00 101.00   0.50    9.16    --  113.25 -95.00  90.00  100
127  ω    115.00 176.00   0.50    9.16    --  113.25 125.00  30.00  122
128  ω     69.00 106.00   0.50    9.16    --  113.25 -95.00   0.00   74
129  ω     42.00 106.00   0.50    9.16    --  113.25 -95.00-150.00  128
130  ω    103.00 140.00   0.50    9.16    --  113.25  45.00-120.00   74
131  ω    113.00 160.00   0.50    9.16    --  113.25 125.00 -60.00   94
132  ω     86.00 111.00   0.50    9.16    --  113.25-125.00 120.00   50
133  ω    145.00 177.00   0.50    9.16    --  113.25  61.00-120.00   64
134  ω    106.00 138.00   0.50    9.16    --  113.25  61.00-120.00   64
135  ω     44.00  76.00   0.50    9.16    --  113.25-125.00 120.00   64
136  ω     45.00  84.00   0.50    9.16    --  113.25-125.00 150.00   78
137  ω    150.00 176.00   0.50    9.16    --  113.25  45.00  60.00   52
138  ω    102.00 128.00   0.50    9.16    --  113.25  45.00  60.00   52
139  ω    144.00 176.00   0.50    9.16    --  113.25  45.00 -90.00   64
140  ω     44.00  75.00   0.50    9.16    --  113.25 -61.00-120.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0769881000
_diffrn_orient_matrix_UB_12      0.0981929000
_diffrn_orient_matrix_UB_13      0.0205258000
_diffrn_orient_matrix_UB_21      -0.0191556000
_diffrn_orient_matrix_UB_22      -0.0414169000
_diffrn_orient_matrix_UB_23      0.0522795000
_diffrn_orient_matrix_UB_31      0.1847587000
_diffrn_orient_matrix_UB_32      -0.0454036000
_diffrn_orient_matrix_UB_33      -0.0031803000
_diffrn_oxdiff_digest_hkl        
;
43a147d6dad37cf8884b195911d898bcc38c7a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5596
_reflns_number_total             5718
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.575
_refine_diff_density_min         -1.579
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 
;
 Flack x determined using 2268 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5718
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.190
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0036P)²+17.6989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0865
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H26A,H26B,H26C} of C26, {H25A,H25B,H25C} of C25, {H24A,
  H24B,H24C} of C24
 At 1.5 times of:
  {H22A,H22B,H22C} of C22, {H21A,H21B,H21C} of C21
2.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au1 Au 0.27542(5) 0.49157(3) 0.30554(2) 0.03680(11) Uani 1 1 d . . . . .
Cl1 Cl 0.1920(4) 0.32856(18) 0.31769(9) 0.0454(6) Uani 1 1 d . . . . .
S1 S 0.0240(5) 0.0327(2) 0.45259(10) 0.0452(7) Uani 1 1 d . . . . .
P1 P 0.3537(4) 0.6506(2) 0.29063(9) 0.0374(6) Uani 1 1 d . . . . .
F1 F 0.1542(15) 0.1094(6) 0.3733(3) 0.090(4) Uani 1 1 d . . . . .
F2 F 0.0144(11) -0.0257(6) 0.3613(3) 0.070(2) Uani 1 1 d . . . . .
F3 F 0.2651(12) -0.0315(8) 0.3936(3) 0.095(3) Uani 1 1 d . . . . .
O1 O -0.1337(16) 0.0844(9) 0.4433(4) 0.091(4) Uani 1 1 d . . . . .
O2 O 0.1538(16) 0.0882(6) 0.4786(3) 0.069(3) Uani 1 1 d . . . . .
O3 O 0.0061(13) -0.0690(6) 0.4690(3) 0.056(2) Uani 1 1 d . . . . .
N1 N 0.2660(18) 0.4047(6) 0.4415(3) 0.045(3) Uani 1 1 d . . . . .
C1 C 0.4114(15) 0.5798(8) 0.4049(4) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.2515(17) 0.5840(7) 0.4298(3) 0.035(3) Uani 1 1 d . . . . .
C3 C 0.1614(16) 0.6770(9) 0.4388(4) 0.039(3) Uani 1 1 d . . . . .
H3 H 0.210264 0.738516 0.427710 0.047 Uiso 1 1 calc R U . . .
C4 C 0.0065(17) 0.6773(10) 0.4630(4) 0.047(3) Uani 1 1 d . . . . .
H4 H -0.054225 0.738718 0.467915 0.057 Uiso 1 1 calc R U . . .
C5 C -0.0625(19) 0.5885(11) 0.4805(4) 0.055(3) Uani 1 1 d . . . . .
H5 H -0.170356 0.590307 0.497607 0.066 Uiso 1 1 calc R U . . .
C6 C 0.0189(16) 0.4977(12) 0.4740(4) 0.054(3) Uani 1 1 d . . . . .
H6 H -0.032181 0.437958 0.486600 0.065 Uiso 1 1 calc R U . . .
C7 C 0.1789(14) 0.4934(9) 0.4487(3) 0.043(2) Uani 1 1 d . . . . .
C8 C 0.428(2) 0.3999(8) 0.4216(4) 0.051(4) Uani 1 1 d . . . . .
C9 C 0.522(2) 0.3091(10) 0.4187(5) 0.064(5) Uani 1 1 d . . . . .
H9 H 0.471385 0.248472 0.430500 0.077 Uiso 1 1 calc R U . . .
C10 C 0.685(2) 0.3086(10) 0.3989(5) 0.067(5) Uani 1 1 d . . . . .
H10 H 0.749600 0.247656 0.398986 0.080 Uiso 1 1 calc R U . . .
C11 C 0.762(2) 0.3954(11) 0.3781(5) 0.070(5) Uani 1 1 d . . . . .
H11 H 0.873532 0.392044 0.362977 0.084 Uiso 1 1 calc R U . . .
C12 C 0.6721(16) 0.4842(10) 0.3803(4) 0.054(3) Uani 1 1 d . . . . .
H12 H 0.723443 0.543370 0.367246 0.064 Uiso 1 1 calc R U . . .
C13 C 0.5047(14) 0.4897(9) 0.4016(3) 0.040(2) Uani 1 1 d . . . . .
C14 C 0.4884(14) 0.6767(8) 0.3873(4) 0.034(2) Uani 1 1 d . . . . .
C15 C 0.4729(15) 0.7133(8) 0.3393(4) 0.039(2) Uani 1 1 d . . . . .
C16 C 0.5540(15) 0.8056(8) 0.3289(4) 0.042(3) Uani 1 1 d . . . . .
H16 H 0.547653 0.831685 0.296652 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6422(16) 0.8592(9) 0.3641(5) 0.051(3) Uani 1 1 d . . . . .
H17 H 0.694333 0.921792 0.355880 0.062 Uiso 1 1 calc R U . . .
C18 C 0.6558(18) 0.8223(9) 0.4118(5) 0.055(3) Uani 1 1 d . . . . .
H18 H 0.715259 0.859377 0.436359 0.066 Uiso 1 1 calc R U . . .
C19 C 0.5805(16) 0.7307(9) 0.4221(5) 0.043(3) Uani 1 1 d . . . . .
H19 H 0.591939 0.703624 0.454022 0.052 Uiso 1 1 calc R U . . .
C20 C 0.1633(16) 0.7284(9) 0.2768(4) 0.048(3) Uani 1 1 d . . . . .
H20 H 0.101497 0.695264 0.248964 0.058 Uiso 1 1 calc R U . . .
C21 C 0.2043(18) 0.8370(8) 0.2604(4) 0.051(3) Uani 1 1 d . . . . .
H21A H 0.256120 0.874193 0.287672 0.077 Uiso 1 1 calc R U . . .
H21B H 0.096138 0.870186 0.250142 0.077 Uiso 1 1 calc R U . . .
H21C H 0.286532 0.835372 0.233025 0.077 Uiso 1 1 calc R U . . .
C22 C 0.0359(17) 0.7306(10) 0.3190(5) 0.055(3) Uani 1 1 d . . . . .
H22A H 0.004411 0.661592 0.328041 0.082 Uiso 1 1 calc R U . . .
H22B H -0.069434 0.767339 0.309326 0.082 Uiso 1 1 calc R U . . .
H22C H 0.090080 0.764127 0.347029 0.082 Uiso 1 1 calc R U . . .
C23 C 0.4986(19) 0.6564(9) 0.2379(4) 0.053(3) Uani 1 1 d . . . . .
H23 H 0.527917 0.728521 0.231648 0.063 Uiso 1 1 calc R U . . .
C24 C 0.6696(19) 0.5996(10) 0.2485(5) 0.060(4) Uani 1 1 d . . . . .
H24A H 0.745409 0.602358 0.219750 0.072 Uiso 1 1 calc R U . . .
H24B H 0.643138 0.529329 0.256331 0.072 Uiso 1 1 calc R U . . .
H24C H 0.729051 0.630987 0.276317 0.072 Uiso 1 1 calc R U . . .
C25 C 0.409(2) 0.6150(11) 0.1930(5) 0.074(4) Uani 1 1 d . . . . .
H25A H 0.483279 0.625465 0.164362 0.089 Uiso 1 1 calc R U . . .
H25B H 0.297255 0.649726 0.188210 0.089 Uiso 1 1 calc R U . . .
H25C H 0.387511 0.542856 0.197336 0.089 Uiso 1 1 calc R U . . .
C26 C 0.181(3) 0.3091(9) 0.4572(5) 0.072(5) Uani 1 1 d . . . . .
H26A H 0.214512 0.254771 0.434932 0.087 Uiso 1 1 calc R U . . .
H26B H 0.053497 0.317387 0.456417 0.087 Uiso 1 1 calc R U . . .
H26C H 0.217726 0.292361 0.490430 0.087 Uiso 1 1 calc R U . . .
C27 C 0.1198(15) 0.0220(9) 0.3928(4) 0.046(3) 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
Au1 Cl1 2.285(3) . ?
Au1 P1 2.237(3) . ?
S1 O1 1.413(10) . ?
S1 O2 1.429(10) . ?
S1 O3 1.431(8) . ?
S1 C27 1.800(11) . ?
P1 C15 1.819(12) . ?
P1 C20 1.828(12) . ?
P1 C23 1.823(13) . ?
F1 C27 1.307(14) . ?
F2 C27 1.342(13) . ?
F3 C27 1.321(14) . ?
N1 C7 1.370(15) . ?
N1 C8 1.35(2) . ?
N1 C26 1.493(15) . ?
C1 C2 1.403(17) . ?
C1 C13 1.398(15) . ?
C1 C14 1.498(14) . ?
C2 C3 1.437(15) . ?
C2 C7 1.424(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.37(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.410(15) . ?
C8 C9 1.408(18) . ?
C8 C13 1.440(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.36(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.42(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.369(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.411(16) . ?
C14 C15 1.405(15) . ?
C14 C19 1.386(15) . ?
C15 C16 1.405(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(17) . ?
C19 H19 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.545(15) . ?
C20 C22 1.513(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.540(19) . ?
C23 C25 1.513(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
P1 Au1 Cl1 177.77(10) . . ?
O1 S1 O2 115.6(8) . . ?
O1 S1 O3 115.7(8) . . ?
O1 S1 C27 102.9(6) . . ?
O2 S1 O3 113.4(6) . . ?
O2 S1 C27 102.2(6) . . ?
O3 S1 C27 104.5(6) . . ?
C15 P1 Au1 115.7(4) . . ?
C15 P1 C20 107.0(5) . . ?
C15 P1 C23 104.8(6) . . ?
C20 P1 Au1 111.0(4) . . ?
C23 P1 Au1 110.3(4) . . ?
C23 P1 C20 107.4(6) . . ?
C7 N1 C26 118.6(13) . . ?
C8 N1 C7 122.9(10) . . ?
C8 N1 C26 118.4(11) . . ?
C2 C1 C14 117.8(9) . . ?
C13 C1 C2 120.8(10) . . ?
C13 C1 C14 121.0(10) . . ?
C1 C2 C3 122.5(10) . . ?
C1 C2 C7 118.9(9) . . ?
C7 C2 C3 118.6(11) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(12) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(13) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.3(13) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(13) . . ?
C7 C6 H6 120.2 . . ?
N1 C7 C2 119.1(10) . . ?
N1 C7 C6 121.9(12) . . ?
C6 C7 C2 119.0(12) . . ?
N1 C8 C9 122.0(13) . . ?
N1 C8 C13 119.2(10) . . ?
C9 C8 C13 118.7(15) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(15) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.6(13) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.4(16) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.4(14) . . ?
C13 C12 H12 119.3 . . ?
C1 C13 C8 118.5(10) . . ?
C1 C13 C12 122.4(11) . . ?
C12 C13 C8 119.1(12) . . ?
C15 C14 C1 124.5(9) . . ?
C19 C14 C1 115.1(9) . . ?
C19 C14 C15 120.4(10) . . ?
C14 C15 P1 124.7(9) . . ?
C16 C15 P1 118.2(9) . . ?
C16 C15 C14 117.1(10) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(11) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(11) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 118.0(12) . . ?
C19 C18 H18 121.0 . . ?
C14 C19 H19 119.0 . . ?
C18 C19 C14 122.0(12) . . ?
C18 C19 H19 119.0 . . ?
P1 C20 H20 106.6 . . ?
C21 C20 P1 115.3(9) . . ?
C21 C20 H20 106.6 . . ?
C22 C20 P1 111.6(8) . . ?
C22 C20 H20 106.6 . . ?
C22 C20 C21 109.6(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 H23 108.2 . . ?
C24 C23 P1 110.3(8) . . ?
C24 C23 H23 108.2 . . ?
C25 C23 P1 110.6(10) . . ?
C25 C23 H23 108.2 . . ?
C25 C23 C24 111.2(11) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F1 C27 S1 112.6(8) . . ?
F1 C27 F2 106.2(10) . . ?
F1 C27 F3 108.4(11) . . ?
F2 C27 S1 112.2(8) . . ?
F3 C27 S1 111.7(8) . . ?
F3 C27 F2 105.3(10) . . ?

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
Au1 P1 C15 C14 -12.7(11) . . . . ?
Au1 P1 C15 C16 168.1(8) . . . . ?
Au1 P1 C20 C21 -173.6(7) . . . . ?
Au1 P1 C20 C22 60.6(9) . . . . ?
Au1 P1 C23 C24 -63.6(10) . . . . ?
Au1 P1 C23 C25 59.9(10) . . . . ?
P1 C15 C16 C17 178.0(9) . . . . ?
O1 S1 C27 F1 62.2(11) . . . . ?
O1 S1 C27 F2 -57.5(11) . . . . ?
O1 S1 C27 F3 -175.5(10) . . . . ?
O2 S1 C27 F1 -58.0(11) . . . . ?
O2 S1 C27 F2 -177.8(9) . . . . ?
O2 S1 C27 F3 64.3(10) . . . . ?
O3 S1 C27 F1 -176.5(10) . . . . ?
O3 S1 C27 F2 63.7(10) . . . . ?
O3 S1 C27 F3 -54.2(10) . . . . ?
N1 C8 C9 C10 -179.2(11) . . . . ?
N1 C8 C13 C1 2.0(15) . . . . ?
N1 C8 C13 C12 -179.1(9) . . . . ?
C1 C2 C3 C4 179.9(10) . . . . ?
C1 C2 C7 N1 -0.7(14) . . . . ?
C1 C2 C7 C6 179.5(9) . . . . ?
C1 C14 C15 P1 1.1(16) . . . . ?
C1 C14 C15 C16 -179.8(10) . . . . ?
C1 C14 C19 C18 -178.6(11) . . . . ?
C2 C1 C13 C8 4.1(14) . . . . ?
C2 C1 C13 C12 -174.8(9) . . . . ?
C2 C1 C14 C15 -98.1(12) . . . . ?
C2 C1 C14 C19 82.2(13) . . . . ?
C2 C3 C4 C5 2.0(17) . . . . ?
C3 C2 C7 N1 -178.3(9) . . . . ?
C3 C2 C7 C6 2.0(14) . . . . ?
C3 C4 C5 C6 -0.6(19) . . . . ?
C4 C5 C6 C7 -0.1(18) . . . . ?
C5 C6 C7 N1 179.6(10) . . . . ?
C5 C6 C7 C2 -0.7(15) . . . . ?
C7 N1 C8 C9 174.0(10) . . . . ?
C7 N1 C8 C13 -7.7(15) . . . . ?
C7 C2 C3 C4 -2.7(16) . . . . ?
C8 N1 C7 C2 7.0(14) . . . . ?
C8 N1 C7 C6 -173.2(9) . . . . ?
C8 C9 C10 C11 -3.9(19) . . . . ?
C9 C8 C13 C1 -179.6(10) . . . . ?
C9 C8 C13 C12 -0.7(15) . . . . ?
C9 C10 C11 C12 3.4(18) . . . . ?
C10 C11 C12 C13 -1.5(17) . . . . ?
C11 C12 C13 C1 179.1(10) . . . . ?
C11 C12 C13 C8 0.3(15) . . . . ?
C13 C1 C2 C3 172.8(10) . . . . ?
C13 C1 C2 C7 -4.6(14) . . . . ?
C13 C1 C14 C15 89.1(13) . . . . ?
C13 C1 C14 C19 -90.7(12) . . . . ?
C13 C8 C9 C10 2.4(17) . . . . ?
C14 C1 C2 C3 -0.1(15) . . . . ?
C14 C1 C2 C7 -177.5(9) . . . . ?
C14 C1 C13 C8 176.7(9) . . . . ?
C14 C1 C13 C12 -2.2(14) . . . . ?
C14 C15 C16 C17 -1.2(17) . . . . ?
C15 P1 C20 C21 59.2(10) . . . . ?
C15 P1 C20 C22 -66.6(10) . . . . ?
C15 P1 C23 C24 61.7(10) . . . . ?
C15 P1 C23 C25 -174.8(9) . . . . ?
C15 C14 C19 C18 1.7(18) . . . . ?
C15 C16 C17 C18 0.8(19) . . . . ?
C16 C17 C18 C19 0.8(19) . . . . ?
C17 C18 C19 C14 -2.1(19) . . . . ?
C19 C14 C15 P1 -179.2(9) . . . . ?
C19 C14 C15 C16 0.0(16) . . . . ?
C20 P1 C15 C14 111.6(10) . . . . ?
C20 P1 C15 C16 -67.5(10) . . . . ?
C20 P1 C23 C24 175.3(9) . . . . ?
C20 P1 C23 C25 -61.2(11) . . . . ?
C23 P1 C15 C14 -134.5(10) . . . . ?
C23 P1 C15 C16 46.3(10) . . . . ?
C23 P1 C20 C21 -52.9(10) . . . . ?
C23 P1 C20 C22 -178.7(9) . . . . ?
C26 N1 C7 C2 -174.2(10) . . . . ?
C26 N1 C7 C6 5.5(14) . . . . ?
C26 N1 C8 C9 -4.8(16) . . . . ?
C26 N1 C8 C13 173.6(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.633
_oxdiff_exptl_absorpt_empirical_full_min 0.422
####################################################################### 
# 
# 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_nik-4-8_fehpyethylene_concc6h6_09052025_auto
_database_code_depnum_ccdc_archive 'CCDC 2521157'
loop_
_audit_author_name
_audit_author_address
'Shantabh Bedajna'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-04-10 downloaded from the CCDC.
;
_audit_creation_date             2025-09-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H25 Au Cl3 N P, B F4, H2 O'
_chemical_formula_sum            'C32 H27 Au B Cl3 F4 N O P'
_chemical_formula_weight         862.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHFeN
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   42.1046(6)
_cell_length_b                   9.75864(16)
_cell_length_c                   15.4366(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.2951(16)
_cell_angle_gamma                90
_cell_volume                     6315.57(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    36647
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.5120
_cell_measurement_theta_min      3.0990
_shelx_estimated_absorpt_T_max   0.450
_shelx_estimated_absorpt_T_min   0.138
_exptl_absorpt_coefficient_mu    12.022
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.079
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            117974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.310
_diffrn_reflns_theta_min         4.652
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  26.00   0.50    0.17    --  -47.19  84.00-109.00  198
  2  ω    -73.00  26.00   0.50    0.17    --  -47.19  84.00-109.00  198
  3  ω    -21.00  73.00   0.50    0.17    --   47.19 -84.00 130.00  188
  4  ω   -163.00 -79.00   0.50    0.70    --  -91.75 -84.00 130.00  168
  5  ω   -118.00 -19.00   0.50    0.70    --  -91.75  84.00-109.00  198
  6  ω    101.00 176.00   0.50    0.70    --  103.55  84.00-109.00  150
  7  ω    -39.00  26.00   0.50    0.17    --  -47.19  38.00   0.00  130
  8  ω    -27.00  12.00   0.50    0.17    --   47.19 -19.00 120.00   78
  9  ω    -27.00  12.00   0.50    0.17    --   47.19 -19.00-180.00   78
 10  ω    -27.00  12.00   0.50    0.17    --   47.19 -19.00 150.00   78
 11  ω    -27.00  12.00   0.50    0.17    --   47.19 -19.00-150.00   78
 12  ω    -49.00 -20.00   0.50    0.70    --  -91.75  45.00 -30.00   58
 13  ω    -75.00 -19.00   0.50    0.70    --  -91.75  61.00  90.00  112
 14  ω    -49.00 -20.00   0.50    0.70    --  -91.75  45.00  90.00   58
 15  ω    -49.00 -20.00   0.50    0.70    --  -91.75  45.00-180.00   58
 16  ω   -163.00-110.00   0.50    0.70    --  -91.75 -77.00-150.00  106
 17  ω   -163.00-107.00   0.50    0.70    --  -91.75 -95.00  90.00  112
 18  ω    -49.00 -20.00   0.50    0.70    --  -91.75  45.00-150.00   58
 19  ω   -163.00 -79.00   0.50    0.70    --  -91.75 -84.00 130.00  168
 20  ω    -49.00 -20.00   0.50    0.70    --  -91.75  45.00 120.00   58
 21  ω     31.00 105.00   0.50    0.70    --  103.55 -95.00  60.00  148
 22  ω     31.00  75.00   0.50    0.70    --  103.55 -61.00-150.00   88
 23  ω     90.00 176.00   0.50    0.70    --  103.55  15.00-150.00  172
 24  ω     31.00  75.00   0.50    0.70    --  103.55 -61.00 -30.00   88
 25  ω     31.00 130.00   0.50    0.70    --  103.55 -84.00 130.00  198
 26  ω   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00 -30.00  170
 27  ω   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00 150.00  170
 28  ω   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00  60.00  170
 29  ω   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00-180.00  170
 30  ω   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00 -90.00  170
 31  ω   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00 120.00  170
 32  ω   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00-120.00  170
 33  ω   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00-150.00  168
 34  ω   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00   0.00  168
 35  ω   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00 -90.00  168
 36  ω   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00 150.00  168
 37  ω   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00-180.00  168
 38  ω   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00  60.00  168
 39  ω   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00 120.00  168
 40  ω   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00  30.00  168
 41  ω   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00 -60.00  168
 42  ω   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00-120.00  168
 43  ω   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00 -30.00  168
 44  ω     31.00 105.00   0.50    0.70    --  103.55 -95.00 -30.00  148
 45  ω     34.00 111.00   0.50    0.70    --  103.55-125.00   0.00  154
 46  ω     90.00 176.00   0.50    0.70    --  103.55  15.00   0.00  172
 47  ω   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00   0.00  170
 48  ω   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00 -60.00  170
 49  ω   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00  30.00  170
 50  ω   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00  90.00  170
 51  ω   -120.00 -35.00   0.50    0.17    --  -47.19 -38.00-150.00  170
 52  ω     35.00 120.00   0.50    0.17    --   47.19  38.00   0.00  170
 53  ω     35.00 120.00   0.50    0.17    --   47.19  38.00-150.00  170
 54  ω    -49.00 -20.00   0.50    0.70    --  -91.75  45.00  60.00   58
 55  ω   -114.00 -19.00   0.50    0.70    --  -91.75  77.00 150.00  190
 56  ω   -163.00 -79.00   0.50    0.70    --  -91.75 -45.00  90.00  168
 57  ω    -49.00 -20.00   0.50    0.70    --  -91.75  45.00   0.00   58
 58  ω     91.00 175.00   0.50    0.70    --  103.55  45.00 150.00  168
 59  ω     91.00 175.00   0.50    0.70    --  103.55  45.00 -90.00  168
 60  ω     31.00 105.00   0.50    0.70    --  103.55 -95.00-120.00  148
 61  ω     91.00 175.00   0.50    0.70    --  103.55  45.00  60.00  168
 62  ω     31.00  75.00   0.50    0.70    --  103.55 -61.00 -90.00   88
 63  ω     91.00 175.00   0.50    0.70    --  103.55  45.00  30.00  168
 64  ω     91.00 175.00   0.50    0.70    --  103.55  45.00 -30.00  168
 65  ω     91.00 175.00   0.50    0.70    --  103.55  45.00-150.00  168
 66  ω     91.00 175.00   0.50    0.70    --  103.55  45.00   0.00  168
 67  ω     31.00 105.00   0.50    0.70    --  103.55 -95.00 120.00  148
 68  ω     34.00  93.00   0.50    0.17    --   47.19-125.00 -30.00  118
 69  ω     34.00  93.00   0.50    0.17    --   47.19-125.00  60.00  118
 70  ω     35.00 120.00   0.50    0.17    --   47.19  38.00 120.00  170
 71  ω     35.00 122.00   0.50    0.17    --   47.19  19.00-180.00  174
 72  ω     35.00 122.00   0.50    0.17    --   47.19  19.00-120.00  174
 73  ω     35.00 122.00   0.50    0.17    --   47.19  19.00 -30.00  174
 74  ω     35.00 120.00   0.50    0.17    --   47.19  38.00-120.00  170
 75  ω     91.00 134.00   0.50    0.70    --  103.55  45.00 -60.00   86
 76  ω     91.00 175.00   0.50    0.70    --  103.55  45.00-180.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0028555000
_diffrn_orient_matrix_UB_12      0.1365646000
_diffrn_orient_matrix_UB_13      0.0501315000
_diffrn_orient_matrix_UB_21      0.0329976000
_diffrn_orient_matrix_UB_22      0.0243027000
_diffrn_orient_matrix_UB_23      -0.0328224000
_diffrn_orient_matrix_UB_31      -0.0159724000
_diffrn_orient_matrix_UB_32      0.0753937000
_diffrn_orient_matrix_UB_33      -0.0802500000
_diffrn_oxdiff_digest_hkl        
;
432d70ba416f304d423351e2a872bdb218e3ef
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5419
_reflns_number_total             6463
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.511
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+43.1379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0907
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au1 Au 0.55496(2) 0.73480(2) 0.22417(2) 0.02386(7) Uani 1 1 d . . . . .
Cl1 Cl 0.52654(3) 0.56146(12) 0.15617(8) 0.0357(3) Uani 1 1 d . . . . .
Cl2 Cl 0.52717(3) 0.88869(11) 0.12965(8) 0.0315(2) Uani 1 1 d . . . . .
Cl3 Cl 0.58632(3) 0.91045(12) 0.28236(8) 0.0347(3) Uani 1 1 d . . . . .
P1 P 0.57998(3) 0.58654(11) 0.32648(8) 0.0238(2) Uani 1 1 d . . . . .
F1 F 0.70905(8) -0.0090(4) 0.5909(3) 0.0552(9) Uani 1 1 d . . . . .
F2 F 0.67086(9) -0.0730(5) 0.6763(3) 0.0726(13) Uani 1 1 d . . . . .
F3 F 0.71210(9) -0.2162(4) 0.6553(3) 0.0604(10) Uani 1 1 d . . . . .
F4 F 0.72079(12) -0.0281(6) 0.7360(3) 0.0820(14) Uani 1 1 d . . . . .
O1 O 0.74027(14) 0.2529(5) 0.6762(3) 0.0637(13) Uani 1 1 d G . . . .
H1A H 0.753526 0.293884 0.714284 0.096 Uiso 1 1 d G U . . .
H1B H 0.736164 0.175193 0.700421 0.096 Uiso 1 1 d G U . . .
N1 N 0.69593(11) 0.4721(5) 0.4866(3) 0.0396(11) Uani 1 1 d . . . . .
C1 C 0.63789(12) 0.6069(5) 0.4883(3) 0.0286(10) Uani 1 1 d . . . . .
C2 C 0.64003(12) 0.4681(5) 0.5110(3) 0.0312(10) Uani 1 1 d . . . . .
C3 C 0.61327(13) 0.3919(5) 0.5352(3) 0.0330(11) Uani 1 1 d . . . . .
H3 H 0.593763 0.438022 0.541600 0.040 Uiso 1 1 calc R U . . .
C4 C 0.61518(15) 0.2553(5) 0.5490(4) 0.0389(12) Uani 1 1 d . . . . .
H4 H 0.596903 0.205117 0.562153 0.047 Uiso 1 1 calc R U . . .
C5 C 0.64488(15) 0.1873(6) 0.5437(4) 0.0417(13) Uani 1 1 d . . . . .
H5 H 0.646188 0.091196 0.553223 0.050 Uiso 1 1 calc R U . . .
C6 C 0.67137(15) 0.2569(6) 0.5253(4) 0.0419(13) Uani 1 1 d . . . . .
H6 H 0.691042 0.209771 0.523730 0.050 Uiso 1 1 calc R U . . .
C7 C 0.66980(13) 0.3995(6) 0.5084(3) 0.0356(12) Uani 1 1 d . . . . .
C8 C 0.69392(12) 0.6046(6) 0.4591(4) 0.0363(12) Uani 1 1 d . . . . .
C9 C 0.71997(12) 0.6738(6) 0.4253(4) 0.0397(13) Uani 1 1 d . . . . .
H9 H 0.739750 0.627704 0.423068 0.048 Uiso 1 1 calc R U . . .
C10 C 0.71675(13) 0.8035(6) 0.3968(4) 0.0421(13) Uani 1 1 d . . . . .
H10 H 0.734418 0.847580 0.374607 0.051 Uiso 1 1 calc R U . . .
C11 C 0.68785(13) 0.8761(6) 0.3988(4) 0.0407(13) Uani 1 1 d . . . . .
H11 H 0.686105 0.967574 0.377870 0.049 Uiso 1 1 calc R U . . .
C12 C 0.66247(12) 0.8140(6) 0.4310(3) 0.0347(11) Uani 1 1 d . . . . .
H12 H 0.643181 0.863696 0.433555 0.042 Uiso 1 1 calc R U . . .
C13 C 0.66432(11) 0.6762(5) 0.4608(3) 0.0305(10) Uani 1 1 d . . . . .
C14 C 0.60732(11) 0.6840(5) 0.4933(3) 0.0256(9) Uani 1 1 d . . . . .
C15 C 0.58161(11) 0.6797(5) 0.4290(3) 0.0249(9) Uani 1 1 d . . . . .
C16 C 0.55395(11) 0.7545(5) 0.4415(4) 0.0295(10) Uani 1 1 d . . . . .
H16 H 0.536128 0.750372 0.399083 0.035 Uiso 1 1 calc R U . . .
C17 C 0.55240(12) 0.8343(5) 0.5151(3) 0.0304(10) Uani 1 1 d . . . . .
H17 H 0.533547 0.884366 0.523226 0.036 Uiso 1 1 calc R U . . .
C18 C 0.57838(12) 0.8412(5) 0.5770(3) 0.0324(11) Uani 1 1 d . . . . .
H18 H 0.577532 0.898083 0.626695 0.039 Uiso 1 1 calc R U . . .
C19 C 0.60551(12) 0.7656(5) 0.5666(3) 0.0308(10) Uani 1 1 d . . . . .
H19 H 0.623073 0.769352 0.609802 0.037 Uiso 1 1 calc R U . . .
C20 C 0.55790(11) 0.4329(5) 0.3416(3) 0.0262(9) Uani 1 1 d . . . . .
C21 C 0.55694(12) 0.3285(5) 0.2791(3) 0.0320(11) Uani 1 1 d . . . . .
H21 H 0.567353 0.340474 0.227638 0.038 Uiso 1 1 calc R U . . .
C22 C 0.54079(13) 0.2078(5) 0.2925(4) 0.0369(12) Uani 1 1 d . . . . .
H22 H 0.540266 0.136560 0.250475 0.044 Uiso 1 1 calc R U . . .
C23 C 0.52536(13) 0.1913(6) 0.3675(4) 0.0392(12) Uani 1 1 d . . . . .
H23 H 0.514558 0.107938 0.376979 0.047 Uiso 1 1 calc R U . . .
C24 C 0.52554(12) 0.2946(6) 0.4284(4) 0.0348(11) Uani 1 1 d . . . . .
H24 H 0.514577 0.282594 0.478940 0.042 Uiso 1 1 calc R U . . .
C25 C 0.54165(11) 0.4159(5) 0.4161(3) 0.0283(10) Uani 1 1 d . . . . .
H25 H 0.541678 0.487158 0.458022 0.034 Uiso 1 1 calc R U . . .
C26 C 0.61866(12) 0.5397(5) 0.2942(3) 0.0291(10) Uani 1 1 d . . . . .
C27 C 0.63023(12) 0.4055(5) 0.3059(3) 0.0328(11) Uani 1 1 d . . . . .
H27 H 0.617622 0.337845 0.330744 0.039 Uiso 1 1 calc R U . . .
C28 C 0.66008(14) 0.3718(6) 0.2813(4) 0.0426(13) Uani 1 1 d . . . . .
H28 H 0.667759 0.280661 0.288681 0.051 Uiso 1 1 calc R U . . .
C29 C 0.67877(13) 0.4700(7) 0.2460(4) 0.0420(13) Uani 1 1 d . . . . .
H29 H 0.699243 0.446266 0.229422 0.050 Uiso 1 1 calc R U . . .
C30 C 0.66767(13) 0.6023(6) 0.2348(4) 0.0384(12) Uani 1 1 d . . . . .
H30 H 0.680674 0.669870 0.211347 0.046 Uiso 1 1 calc R U . . .
C31 C 0.63745(12) 0.6373(6) 0.2577(3) 0.0330(11) Uani 1 1 d . . . . .
H31 H 0.629687 0.728011 0.248300 0.040 Uiso 1 1 calc R U . . .
C32 C 0.72725(15) 0.4015(7) 0.4910(5) 0.0562(17) Uani 1 1 d . . . . .
H32A H 0.729889 0.344731 0.543567 0.084 Uiso 1 1 calc R U . . .
H32B H 0.744352 0.469866 0.492923 0.084 Uiso 1 1 calc R U . . .
H32C H 0.728191 0.343392 0.439574 0.084 Uiso 1 1 calc R U . . .
B1 B 0.70270(16) -0.0818(7) 0.6649(5) 0.0440(16) 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
Au1 Cl1 2.2723(12) . ?
Au1 Cl2 2.3319(11) . ?
Au1 Cl3 2.2956(12) . ?
Au1 P1 2.3217(12) . ?
P1 C15 1.821(5) . ?
P1 C20 1.791(5) . ?
P1 C26 1.805(5) . ?
F1 B1 1.392(8) . ?
F2 B1 1.371(7) . ?
F3 B1 1.382(8) . ?
F4 B1 1.381(9) . ?
O1 H1A 0.8700 . ?
O1 H1B 0.8700 . ?
N1 C7 1.376(7) . ?
N1 C8 1.362(7) . ?
N1 C32 1.483(7) . ?
C1 C2 1.400(7) . ?
C1 C13 1.401(7) . ?
C1 C14 1.499(6) . ?
C2 C3 1.428(7) . ?
C2 C7 1.425(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.351(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.425(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.358(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.416(8) . ?
C8 C9 1.426(8) . ?
C8 C13 1.431(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.343(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.411(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.361(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.421(8) . ?
C14 C15 1.400(7) . ?
C14 C19 1.391(7) . ?
C15 C16 1.403(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(7) . ?
C20 C25 1.401(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.402(7) . ?
C26 C31 1.391(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(7) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
Cl1 Au1 Cl2 88.74(4) . . ?
Cl1 Au1 Cl3 174.87(5) . . ?
Cl1 Au1 P1 92.11(4) . . ?
Cl3 Au1 Cl2 90.07(4) . . ?
Cl3 Au1 P1 89.46(4) . . ?
P1 Au1 Cl2 175.49(4) . . ?
C15 P1 Au1 104.97(15) . . ?
C20 P1 Au1 113.73(16) . . ?
C20 P1 C15 106.4(2) . . ?
C20 P1 C26 108.4(2) . . ?
C26 P1 Au1 109.54(17) . . ?
C26 P1 C15 113.8(2) . . ?
H1A O1 H1B 104.5 . . ?
C7 N1 C32 118.5(5) . . ?
C8 N1 C7 122.5(4) . . ?
C8 N1 C32 119.0(5) . . ?
C2 C1 C13 120.6(5) . . ?
C2 C1 C14 120.6(4) . . ?
C13 C1 C14 118.9(4) . . ?
C1 C2 C3 122.4(5) . . ?
C1 C2 C7 118.9(5) . . ?
C7 C2 C3 118.7(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.3(5) . . ?
C7 C6 H6 119.8 . . ?
N1 C7 C2 119.4(5) . . ?
N1 C7 C6 121.7(5) . . ?
C6 C7 C2 118.9(5) . . ?
N1 C8 C9 122.4(5) . . ?
N1 C8 C13 119.2(5) . . ?
C9 C8 C13 118.4(5) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.8(5) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(6) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(5) . . ?
C13 C12 H12 119.4 . . ?
C1 C13 C8 119.1(5) . . ?
C1 C13 C12 122.3(4) . . ?
C12 C13 C8 118.5(5) . . ?
C15 C14 C1 124.0(4) . . ?
C19 C14 C1 116.2(4) . . ?
C19 C14 C15 119.8(4) . . ?
C14 C15 P1 126.6(3) . . ?
C14 C15 C16 119.0(4) . . ?
C16 C15 P1 114.5(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.6(5) . . ?
C18 C19 H19 119.7 . . ?
C21 C20 P1 120.1(4) . . ?
C25 C20 P1 120.3(4) . . ?
C25 C20 C21 119.6(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(5) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.7(5) . . ?
C24 C25 H25 120.2 . . ?
C27 C26 P1 120.8(4) . . ?
C31 C26 P1 120.0(4) . . ?
C31 C26 C27 119.2(5) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(5) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(5) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(5) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 120.1(5) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
N1 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
N1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F2 B1 F1 109.7(5) . . ?
F2 B1 F3 111.5(6) . . ?
F2 B1 F4 110.4(6) . . ?
F3 B1 F1 108.6(5) . . ?
F4 B1 F1 109.0(6) . . ?
F4 B1 F3 107.6(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
Au1 P1 C15 C14 -138.6(4) . . . . ?
Au1 P1 C15 C16 40.6(4) . . . . ?
Au1 P1 C20 C21 75.4(4) . . . . ?
Au1 P1 C20 C25 -104.9(4) . . . . ?
Au1 P1 C26 C27 -140.9(4) . . . . ?
Au1 P1 C26 C31 39.4(4) . . . . ?
P1 C15 C16 C17 -177.5(4) . . . . ?
P1 C20 C21 C22 177.7(4) . . . . ?
P1 C20 C25 C24 -177.9(4) . . . . ?
P1 C26 C27 C28 -179.6(4) . . . . ?
P1 C26 C31 C30 178.3(4) . . . . ?
N1 C8 C9 C10 178.3(5) . . . . ?
N1 C8 C13 C1 -1.9(8) . . . . ?
N1 C8 C13 C12 -179.3(5) . . . . ?
C1 C2 C3 C4 173.8(5) . . . . ?
C1 C2 C7 N1 2.2(8) . . . . ?
C1 C2 C7 C6 -175.5(5) . . . . ?
C1 C14 C15 P1 -1.9(7) . . . . ?
C1 C14 C15 C16 178.9(4) . . . . ?
C1 C14 C19 C18 179.7(5) . . . . ?
C2 C1 C13 C8 -2.1(7) . . . . ?
C2 C1 C13 C12 175.2(5) . . . . ?
C2 C1 C14 C15 -81.3(6) . . . . ?
C2 C1 C14 C19 99.9(6) . . . . ?
C2 C3 C4 C5 3.2(8) . . . . ?
C3 C2 C7 N1 -179.0(5) . . . . ?
C3 C2 C7 C6 3.3(8) . . . . ?
C3 C4 C5 C6 0.2(9) . . . . ?
C4 C5 C6 C7 -1.8(9) . . . . ?
C5 C6 C7 N1 -177.7(5) . . . . ?
C5 C6 C7 C2 0.0(9) . . . . ?
C7 N1 C8 C9 -171.3(5) . . . . ?
C7 N1 C8 C13 6.3(8) . . . . ?
C7 C2 C3 C4 -5.0(8) . . . . ?
C8 N1 C7 C2 -6.5(8) . . . . ?
C8 N1 C7 C6 171.2(5) . . . . ?
C8 C9 C10 C11 0.0(9) . . . . ?
C9 C8 C13 C1 175.8(5) . . . . ?
C9 C8 C13 C12 -1.6(7) . . . . ?
C9 C10 C11 C12 0.4(9) . . . . ?
C10 C11 C12 C13 -1.4(8) . . . . ?
C11 C12 C13 C1 -175.3(5) . . . . ?
C11 C12 C13 C8 2.0(8) . . . . ?
C13 C1 C2 C3 -176.8(5) . . . . ?
C13 C1 C2 C7 1.9(7) . . . . ?
C13 C1 C14 C15 99.0(6) . . . . ?
C13 C1 C14 C19 -79.8(6) . . . . ?
C13 C8 C9 C10 0.6(8) . . . . ?
C14 C1 C2 C3 3.5(7) . . . . ?
C14 C1 C2 C7 -177.8(5) . . . . ?
C14 C1 C13 C8 177.6(4) . . . . ?
C14 C1 C13 C12 -5.1(7) . . . . ?
C14 C15 C16 C17 1.8(7) . . . . ?
C15 P1 C20 C21 -169.5(4) . . . . ?
C15 P1 C20 C25 10.2(4) . . . . ?
C15 P1 C26 C27 101.9(4) . . . . ?
C15 P1 C26 C31 -77.7(4) . . . . ?
C15 C14 C19 C18 0.8(7) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C16 C17 C18 C19 -1.8(8) . . . . ?
C17 C18 C19 C14 1.3(8) . . . . ?
C19 C14 C15 P1 176.9(4) . . . . ?
C19 C14 C15 C16 -2.3(7) . . . . ?
C20 P1 C15 C14 100.5(4) . . . . ?
C20 P1 C15 C16 -80.3(4) . . . . ?
C20 P1 C26 C27 -16.3(5) . . . . ?
C20 P1 C26 C31 164.1(4) . . . . ?
C20 C21 C22 C23 0.6(8) . . . . ?
C21 C20 C25 C24 1.8(7) . . . . ?
C21 C22 C23 C24 0.9(9) . . . . ?
C22 C23 C24 C25 -1.1(8) . . . . ?
C23 C24 C25 C20 -0.3(8) . . . . ?
C25 C20 C21 C22 -1.9(7) . . . . ?
C26 P1 C15 C14 -18.9(5) . . . . ?
C26 P1 C15 C16 160.3(4) . . . . ?
C26 P1 C20 C21 -46.7(5) . . . . ?
C26 P1 C20 C25 133.0(4) . . . . ?
C26 C27 C28 C29 0.7(8) . . . . ?
C27 C26 C31 C30 -1.3(8) . . . . ?
C27 C28 C29 C30 -0.3(9) . . . . ?
C28 C29 C30 C31 -1.0(9) . . . . ?
C29 C30 C31 C26 1.8(8) . . . . ?
C31 C26 C27 C28 0.1(8) . . . . ?
C32 N1 C7 C2 175.2(5) . . . . ?
C32 N1 C7 C6 -7.1(8) . . . . ?
C32 N1 C8 C9 7.0(8) . . . . ?
C32 N1 C8 C13 -175.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.150
_oxdiff_exptl_absorpt_empirical_full_min 0.728
####################################################################### 
# 
# 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_test1sb_auto
_database_code_depnum_ccdc_archive 'CCDC 2521158'
loop_
_audit_author_name
_audit_author_address
'Shantabh Bedajna'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2026-01-07 deposited with the CCDC.	2026-04-10 downloaded from the CCDC.
;
_audit_creation_date             2025-08-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H29 Au Cl3 N P, C F3 O3 S'
_chemical_formula_sum            'C27 H29 Au Cl3 F3 N O3 P S'
_chemical_formula_weight         838.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.39628(10)
_cell_length_b                   13.47810(19)
_cell_length_c                   26.5206(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.8449(10)
_cell_angle_gamma                90
_cell_volume                     2994.47(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19424
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.2000
_cell_measurement_theta_min      3.3210
_shelx_estimated_absorpt_T_max   0.493
_shelx_estimated_absorpt_T_min   0.166
_exptl_absorpt_coefficient_mu    13.291
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.128a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32068
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.462
_diffrn_reflns_theta_min         3.340
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00 103.00   0.50    1.42    --  113.25-136.00 116.00  122
  2  ω     41.00 101.00   0.50    0.35    --   47.48-136.00 116.00  120
  3  ω     39.00  99.00   0.50    0.35    --   47.48-134.00 -63.00  120
  4  ω     80.00 113.00   0.50    1.42    --  113.25-134.00 -63.00   66
  5  ω     43.00 106.00   0.50    1.42    --  113.25 -95.00-150.00  126
  6  ω     66.00 106.00   0.50    1.42    --  113.25 -95.00 -60.00   80
  7  ω     60.00 106.00   0.50    1.42    --  113.25 -95.00   0.00   92
  8  ω     43.00 106.00   0.50    1.42    --  113.25 -95.00 120.00  126
  9  ω     42.00  73.00   0.50    1.42    --  113.25 -61.00  60.00   62
 10  ω     42.00  67.00   0.50    1.42    --  113.25 -61.00  90.00   50
 11  ω     47.00  72.00   0.50    1.42    --  113.25 -61.00 -30.00   50
 12  ω     42.00  68.00   0.50    1.42    --  113.25 -61.00 -60.00   52
 13  ω     43.00  75.00   0.50    1.42    --  113.25 -61.00-180.00   64
 14  ω    111.00 164.00   0.50    1.42    --  113.25  77.00-120.00  106
 15  ω    129.00 155.00   0.50    1.42    --  113.25  77.00 -30.00   52
 16  ω    101.00 178.00   0.50    1.42    --  113.25  45.00   0.00  154
 17  ω    134.00 178.00   0.50    1.42    --  113.25  30.00 120.00   88
 18  ω    101.00 127.00   0.50    1.42    --  113.25  30.00 120.00   52
 19  ω    112.00 149.00   0.50    1.42    --  113.25 125.00 -60.00   74
 20  ω     89.00 177.00   0.50    1.42    --  113.25 134.00   2.00  176
 21  ω     88.00 174.00   0.50    1.42    --  113.25 136.00-178.00  172
 22  ω    -10.00  27.00   0.50    0.35    --  -47.48  19.00-150.00   74
 23  ω    -10.00  27.00   0.50    0.35    --  -47.48  19.00-120.00   74
 24  ω    -11.00  27.00   0.50    0.35    --  -47.48  19.00  90.00   76
 25  ω     -9.00  27.00   0.50    0.35    --  -47.48  19.00 120.00   72
 26  ω    -48.00 -22.00   0.50    1.42    --  -91.75  45.00   0.00   52
 27  ω    -94.00 -19.00   0.50    0.35    --  -47.48 136.00-178.00  150
 28  ω    -94.00 -19.00   0.50    0.35    --  -47.48 136.00-178.00  150
 29  ω    -49.00 -24.00   0.50    1.42    --  -91.75  45.00-150.00   50
 30  ω   -163.00-115.00   0.50    1.42    --  -91.75 -77.00  30.00   96
 31  ω   -120.00 -66.00   0.50    0.35    --  -47.48-136.00 116.00  108
 32  ω   -118.00 -68.00   0.50    0.35    --  -47.48-134.00 -63.00  100
 33  ω   -161.00 -68.00   0.50    1.42    --  -91.75-134.00 -63.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0020511000
_diffrn_orient_matrix_UB_12      0.0981751000
_diffrn_orient_matrix_UB_13      -0.0296020000
_diffrn_orient_matrix_UB_21      0.0057520000
_diffrn_orient_matrix_UB_22      -0.0584243000
_diffrn_orient_matrix_UB_23      -0.0498240000
_diffrn_orient_matrix_UB_31      -0.1838139000
_diffrn_orient_matrix_UB_32      -0.0007505000
_diffrn_orient_matrix_UB_33      -0.0057415000
_diffrn_oxdiff_digest_hkl        
;
43a0010058c0888cceefd5b834ca3130ea2314
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5887
_reflns_number_total             6378
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+5.1714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au1 Au 0.40012(2) 0.63078(2) 0.35320(2) 0.01747(7) Uani 1 1 d . . . . .
Cl1 Cl 0.63759(10) 0.59914(7) 0.39762(4) 0.02722(19) Uani 1 1 d . . . . .
Cl2 Cl 0.46154(11) 0.51619(7) 0.29150(4) 0.0300(2) Uani 1 1 d . . . . .
Cl3 Cl 0.16561(10) 0.66075(7) 0.30764(3) 0.02408(17) Uani 1 1 d . . . . .
S1 S 0.14351(11) 0.18775(7) 0.41973(3) 0.02555(19) Uani 1 1 d . . . . .
P1 P 0.34997(10) 0.74762(6) 0.41449(3) 0.01644(17) Uani 1 1 d . . . . .
F1 F 0.2460(4) 0.3469(2) 0.46841(13) 0.0566(9) Uani 1 1 d . . . . .
F2 F 0.2218(5) 0.3639(2) 0.38706(15) 0.0593(9) Uani 1 1 d . . . . .
F3 F 0.0165(4) 0.3646(2) 0.43034(13) 0.0457(7) Uani 1 1 d . . . . .
O1 O 0.3056(4) 0.1569(3) 0.41442(13) 0.0389(7) Uani 1 1 d . . . . .
O2 O 0.0398(4) 0.1763(3) 0.37463(13) 0.0409(8) Uani 1 1 d . . . . .
O3 O 0.0751(5) 0.1574(3) 0.46531(14) 0.0463(9) Uani 1 1 d . . . . .
N1 N 0.3201(4) 0.8181(3) 0.21216(12) 0.0268(7) Uani 1 1 d . . . . .
C1 C 0.4248(4) 0.8698(2) 0.31056(13) 0.0169(7) Uani 1 1 d . . . . .
C2 C 0.5197(4) 0.8090(3) 0.28142(14) 0.0198(7) Uani 1 1 d . . . . .
C3 C 0.6722(4) 0.7741(3) 0.30003(16) 0.0251(8) Uani 1 1 d . . . . .
H3 H 0.709706 0.788734 0.333815 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7650(5) 0.7204(3) 0.2703(2) 0.0367(10) Uani 1 1 d . . . . .
H4 H 0.864791 0.695140 0.283630 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7132(6) 0.7020(3) 0.21960(19) 0.0378(10) Uani 1 1 d . . . . .
H5 H 0.781344 0.666892 0.198634 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5690(6) 0.7328(3) 0.19995(16) 0.0323(9) Uani 1 1 d . . . . .
H6 H 0.536574 0.718957 0.165674 0.039 Uiso 1 1 calc R U . . .
C7 C 0.4660(4) 0.7861(3) 0.23057(14) 0.0221(7) Uani 1 1 d . . . . .
C8 C 0.2208(5) 0.8703(3) 0.24094(16) 0.0242(8) Uani 1 1 d . . . . .
C9 C 0.0625(5) 0.8924(3) 0.22282(16) 0.0293(8) Uani 1 1 d . . . . .
H9 H 0.022323 0.868121 0.190834 0.035 Uiso 1 1 calc R U . . .
C10 C -0.0326(5) 0.9488(3) 0.25135(19) 0.0342(10) Uani 1 1 d . . . . .
H10 H -0.140132 0.960963 0.239532 0.041 Uiso 1 1 calc R U . . .
C11 C 0.0258(5) 0.9893(3) 0.29787(18) 0.0311(9) Uani 1 1 d . . . . .
H11 H -0.039518 1.032297 0.315969 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1773(4) 0.9664(3) 0.31710(15) 0.0246(7) Uani 1 1 d . . . . .
H12 H 0.216192 0.993697 0.348594 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2767(4) 0.9023(3) 0.29037(13) 0.0192(7) Uani 1 1 d . . . . .
C14 C 0.4971(4) 0.9032(3) 0.36099(13) 0.0179(6) Uani 1 1 d . . . . .
C15 C 0.4890(4) 0.8497(3) 0.40707(13) 0.0174(6) Uani 1 1 d . . . . .
C16 C 0.5899(5) 0.8797(3) 0.44872(14) 0.0216(7) Uani 1 1 d . . . . .
H16 H 0.588356 0.843692 0.479492 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6909(5) 0.9596(3) 0.44616(15) 0.0262(8) Uani 1 1 d . . . . .
H17 H 0.759150 0.977184 0.474792 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6939(5) 1.0147(3) 0.40203(15) 0.0246(7) Uani 1 1 d . . . . .
H18 H 0.759910 1.071762 0.400654 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5984(4) 0.9850(3) 0.35984(14) 0.0232(7) Uani 1 1 d . . . . .
H19 H 0.602322 1.021480 0.329309 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3908(4) 0.6906(3) 0.47694(14) 0.0240(7) Uani 1 1 d . . . . .
H20 H 0.509337 0.683829 0.482215 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3360(5) 0.7543(4) 0.52121(15) 0.0327(9) Uani 1 1 d . . . . .
H21A H 0.376909 0.822044 0.518317 0.049 Uiso 1 1 calc R U . . .
H21B H 0.377342 0.725388 0.553374 0.049 Uiso 1 1 calc R U . . .
H21C H 0.219117 0.755839 0.519953 0.049 Uiso 1 1 calc R U . . .
C22 C 0.0175(4) 0.7268(3) 0.42029(15) 0.0263(8) Uani 1 1 d . . . . .
H22A H 0.031913 0.664569 0.402038 0.039 Uiso 1 1 calc R U . . .
H22B H -0.087613 0.754749 0.410239 0.039 Uiso 1 1 calc R U . . .
H22C H 0.024938 0.713877 0.456740 0.039 Uiso 1 1 calc R U . . .
C23 C 0.1476(4) 0.8006(3) 0.40758(14) 0.0203(7) Uani 1 1 d . . . . .
H23 H 0.127149 0.817314 0.370988 0.024 Uiso 1 1 calc R U . . .
C24 C 0.1332(5) 0.8981(3) 0.43675(15) 0.0251(7) Uani 1 1 d . . . . .
H24A H 0.125989 0.883684 0.472744 0.038 Uiso 1 1 calc R U . . .
H24B H 0.037045 0.933589 0.423860 0.038 Uiso 1 1 calc R U . . .
H24C H 0.227348 0.939334 0.432278 0.038 Uiso 1 1 calc R U . . .
C25 C 0.3215(5) 0.5862(3) 0.47928(17) 0.0331(9) Uani 1 1 d . . . . .
H25A H 0.204728 0.589603 0.475357 0.050 Uiso 1 1 calc R U . . .
H25B H 0.354291 0.555993 0.511961 0.050 Uiso 1 1 calc R U . . .
H25C H 0.360956 0.545806 0.452019 0.050 Uiso 1 1 calc R U . . .
C26 C 0.2746(7) 0.8057(6) 0.15754(19) 0.0579(16) Uani 1 1 d . . . . .
H26A H 0.370052 0.791483 0.139496 0.087 Uiso 1 1 calc R U . . .
H26B H 0.224636 0.866928 0.144231 0.087 Uiso 1 1 calc R U . . .
H26C H 0.198869 0.750651 0.152795 0.087 Uiso 1 1 calc R U . . .
C27 C 0.1597(5) 0.3218(4) 0.42661(17) 0.0343(10) 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
Au1 Cl1 2.2870(9) . ?
Au1 Cl2 2.3328(9) . ?
Au1 Cl3 2.2761(8) . ?
Au1 P1 2.3220(9) . ?
S1 O1 1.439(3) . ?
S1 O2 1.440(3) . ?
S1 O3 1.432(3) . ?
S1 C27 1.820(5) . ?
P1 C15 1.824(4) . ?
P1 C20 1.837(4) . ?
P1 C23 1.841(4) . ?
F1 C27 1.327(5) . ?
F2 C27 1.329(6) . ?
F3 C27 1.343(6) . ?
N1 C7 1.358(5) . ?
N1 C8 1.363(6) . ?
N1 C26 1.483(5) . ?
C1 C2 1.409(5) . ?
C1 C13 1.392(5) . ?
C1 C14 1.500(5) . ?
C2 C3 1.421(5) . ?
C2 C7 1.427(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.355(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.407(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.351(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.420(5) . ?
C8 C9 1.414(6) . ?
C8 C13 1.429(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.423(5) . ?
C14 C15 1.424(5) . ?
C14 C19 1.394(5) . ?
C15 C16 1.406(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(5) . ?
C19 H19 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.549(6) . ?
C20 C25 1.527(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.531(5) . ?
C23 H23 1.0000 . ?
C23 C24 1.534(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
Cl1 Au1 Cl2 90.67(3) . . ?
Cl1 Au1 P1 87.63(3) . . ?
Cl3 Au1 Cl1 178.87(3) . . ?
Cl3 Au1 Cl2 88.24(3) . . ?
Cl3 Au1 P1 93.45(3) . . ?
P1 Au1 Cl2 177.54(3) . . ?
O1 S1 O2 114.3(2) . . ?
O1 S1 C27 103.4(2) . . ?
O2 S1 C27 103.1(2) . . ?
O3 S1 O1 115.8(2) . . ?
O3 S1 O2 114.6(2) . . ?
O3 S1 C27 103.3(2) . . ?
C15 P1 Au1 106.79(11) . . ?
C15 P1 C20 109.31(17) . . ?
C15 P1 C23 106.85(17) . . ?
C20 P1 Au1 108.42(13) . . ?
C20 P1 C23 111.53(17) . . ?
C23 P1 Au1 113.75(12) . . ?
C7 N1 C8 122.2(3) . . ?
C7 N1 C26 118.9(4) . . ?
C8 N1 C26 118.5(4) . . ?
C2 C1 C14 117.0(3) . . ?
C13 C1 C2 119.7(3) . . ?
C13 C1 C14 123.1(3) . . ?
C1 C2 C3 122.1(3) . . ?
C1 C2 C7 119.3(3) . . ?
C3 C2 C7 118.5(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(4) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
N1 C7 C2 119.4(3) . . ?
N1 C7 C6 121.6(4) . . ?
C6 C7 C2 118.9(4) . . ?
N1 C8 C9 121.0(4) . . ?
N1 C8 C13 119.6(4) . . ?
C9 C8 C13 119.4(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(4) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.7(4) . . ?
C13 C12 H12 119.6 . . ?
C1 C13 C8 119.2(3) . . ?
C1 C13 C12 122.6(3) . . ?
C12 C13 C8 118.2(3) . . ?
C15 C14 C1 125.0(3) . . ?
C19 C14 C1 115.4(3) . . ?
C19 C14 C15 118.9(3) . . ?
C14 C15 P1 122.8(3) . . ?
C16 C15 P1 119.2(3) . . ?
C16 C15 C14 117.9(3) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(4) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C14 C19 H19 119.0 . . ?
C18 C19 C14 122.0(4) . . ?
C18 C19 H19 119.0 . . ?
P1 C20 H20 106.8 . . ?
C21 C20 P1 113.9(3) . . ?
C21 C20 H20 106.8 . . ?
C25 C20 P1 111.9(3) . . ?
C25 C20 H20 106.8 . . ?
C25 C20 C21 110.3(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
P1 C23 H23 106.4 . . ?
C22 C23 P1 113.2(3) . . ?
C22 C23 H23 106.4 . . ?
C22 C23 C24 111.3(3) . . ?
C24 C23 P1 112.7(3) . . ?
C24 C23 H23 106.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F1 C27 S1 111.7(3) . . ?
F1 C27 F2 109.2(4) . . ?
F1 C27 F3 105.7(4) . . ?
F2 C27 S1 112.0(4) . . ?
F2 C27 F3 106.0(4) . . ?
F3 C27 S1 111.8(3) . . ?

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
Au1 P1 C15 C14 57.2(3) . . . . ?
Au1 P1 C15 C16 -124.7(3) . . . . ?
Au1 P1 C20 C21 -170.5(2) . . . . ?
Au1 P1 C20 C25 -44.5(3) . . . . ?
Au1 P1 C23 C22 70.6(3) . . . . ?
Au1 P1 C23 C24 -162.0(2) . . . . ?
P1 C15 C16 C17 -176.4(3) . . . . ?
O1 S1 C27 F1 -63.9(4) . . . . ?
O1 S1 C27 F2 59.0(4) . . . . ?
O1 S1 C27 F3 177.8(3) . . . . ?
O2 S1 C27 F1 176.8(4) . . . . ?
O2 S1 C27 F2 -60.3(4) . . . . ?
O2 S1 C27 F3 58.6(3) . . . . ?
O3 S1 C27 F1 57.2(4) . . . . ?
O3 S1 C27 F2 -179.9(3) . . . . ?
O3 S1 C27 F3 -61.1(4) . . . . ?
N1 C8 C9 C10 -176.9(4) . . . . ?
N1 C8 C13 C1 -7.5(5) . . . . ?
N1 C8 C13 C12 172.7(3) . . . . ?
C1 C2 C3 C4 -176.3(4) . . . . ?
C1 C2 C7 N1 -3.9(5) . . . . ?
C1 C2 C7 C6 174.0(3) . . . . ?
C1 C14 C15 P1 -15.1(5) . . . . ?
C1 C14 C15 C16 166.8(3) . . . . ?
C1 C14 C19 C18 -169.4(3) . . . . ?
C2 C1 C13 C8 2.4(5) . . . . ?
C2 C1 C13 C12 -177.9(3) . . . . ?
C2 C1 C14 C15 -88.3(4) . . . . ?
C2 C1 C14 C19 81.8(4) . . . . ?
C2 C3 C4 C5 2.6(6) . . . . ?
C3 C2 C7 N1 179.5(3) . . . . ?
C3 C2 C7 C6 -2.5(5) . . . . ?
C3 C4 C5 C6 -3.0(7) . . . . ?
C4 C5 C6 C7 0.5(7) . . . . ?
C5 C6 C7 N1 -179.9(4) . . . . ?
C5 C6 C7 C2 2.2(6) . . . . ?
C7 N1 C8 C9 -172.3(4) . . . . ?
C7 N1 C8 C13 7.0(6) . . . . ?
C7 C2 C3 C4 0.1(6) . . . . ?
C8 N1 C7 C2 -1.3(6) . . . . ?
C8 N1 C7 C6 -179.2(4) . . . . ?
C8 C9 C10 C11 2.7(6) . . . . ?
C9 C8 C13 C1 171.9(3) . . . . ?
C9 C8 C13 C12 -7.9(5) . . . . ?
C9 C10 C11 C12 -4.7(6) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C11 C12 C13 C1 -173.8(4) . . . . ?
C11 C12 C13 C8 6.0(5) . . . . ?
C13 C1 C2 C3 179.6(3) . . . . ?
C13 C1 C2 C7 3.2(5) . . . . ?
C13 C1 C14 C15 97.0(4) . . . . ?
C13 C1 C14 C19 -92.9(4) . . . . ?
C13 C8 C9 C10 3.7(6) . . . . ?
C14 C1 C2 C3 4.7(5) . . . . ?
C14 C1 C2 C7 -171.7(3) . . . . ?
C14 C1 C13 C8 177.0(3) . . . . ?
C14 C1 C13 C12 -3.3(5) . . . . ?
C14 C15 C16 C17 1.8(6) . . . . ?
C15 P1 C20 C21 73.5(3) . . . . ?
C15 P1 C20 C25 -160.5(3) . . . . ?
C15 P1 C23 C22 -171.8(3) . . . . ?
C15 P1 C23 C24 -44.4(3) . . . . ?
C15 C14 C19 C18 1.3(6) . . . . ?
C15 C16 C17 C18 1.2(6) . . . . ?
C16 C17 C18 C19 -2.9(6) . . . . ?
C17 C18 C19 C14 1.7(6) . . . . ?
C19 C14 C15 P1 175.2(3) . . . . ?
C19 C14 C15 C16 -3.0(5) . . . . ?
C20 P1 C15 C14 174.3(3) . . . . ?
C20 P1 C15 C16 -7.6(3) . . . . ?
C20 P1 C23 C22 -52.4(3) . . . . ?
C20 P1 C23 C24 75.0(3) . . . . ?
C23 P1 C15 C14 -64.9(3) . . . . ?
C23 P1 C15 C16 113.2(3) . . . . ?
C23 P1 C20 C21 -44.5(3) . . . . ?
C23 P1 C20 C25 81.5(3) . . . . ?
C26 N1 C7 C2 171.8(4) . . . . ?
C26 N1 C7 C6 -6.1(6) . . . . ?
C26 N1 C8 C9 14.5(6) . . . . ?
C26 N1 C8 C13 -166.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.636
_oxdiff_exptl_absorpt_empirical_full_min 0.692
