# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_preex1
_database_code_depnum_ccdc_archive 'CCDC 2284002'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2023-06-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H13 Te, Au C2 N2'
_chemical_formula_sum            'C15 H13 Au N2 Te'
_chemical_formula_weight         545.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.2490(2)
_cell_length_b                   13.2961(2)
_cell_length_c                   13.4912(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.514(2)
_cell_angle_gamma                90
_cell_volume                     1573.21(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      66.5610
_cell_measurement_theta_min      5.0650
_shelx_estimated_absorpt_T_max   0.115
_shelx_estimated_absorpt_T_min   0.015
_exptl_absorpt_coefficient_mu    31.808
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.53a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16022
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        66.791
_diffrn_reflns_theta_max         66.791
_diffrn_reflns_theta_min         4.797
_diffrn_ambient_temperature      298.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00 114.00   1.00   30.00    --   42.89  57.00  60.00   90
  2  ω    -10.00  71.00   1.00   30.00    --   42.89 -57.00 120.00   81
  3  ω    -23.00  70.00   1.00   30.00    --   42.89 -57.00 -90.00   93
  4  ω     73.00  99.00   1.00   30.00    --   92.50 -70.00 150.76   26
  5  ω     88.00 114.00   1.00   30.00    --   92.50  61.00  30.00   26
  6  ω     81.00 107.00   1.00   30.00    --   92.50 -30.00-120.00   26
  7  ω     55.00  99.00   1.00   30.00    --   92.50 -70.00  52.53   44
  8  ω     17.00  43.00   1.00   30.00    --   92.50 -30.00  90.00   26
  9  ω     60.00  86.00   1.00   30.00    --   92.50 -30.00  90.00   26
 10  ω    127.00 153.00   1.00   30.00    --   92.50  15.00  30.00   26
 11  ω     25.00  99.00   1.00   30.00    --   92.50 -70.00-122.83   74
 12  ω     16.00  52.00   1.00   30.00    --   92.50 -15.00  30.00   36
 13  ω    112.00 143.00   1.00   30.00    --   92.50  45.00 -30.00   31
 14  ω     21.00 110.00   1.00   30.00    --   92.50 -70.00 -61.51   89
 15  ω     41.00 174.00   1.00   30.00    --   92.50  15.00 -60.00  133
 16  ω     77.00 156.00   1.00   30.00    --   92.50  61.00 150.00   79
 17  ω     20.00  51.00   1.00   30.00    --   92.50 -70.00 100.78   31
 18  ω     70.00 121.00   1.00   30.00    --   92.50 -70.00 100.78   51
 19  ω     38.00  97.00   1.00   30.00    --   92.50 -69.00-156.95   59
 20  ω     59.00  85.00   1.00   30.00    --   92.50  15.00  30.00   26
 21  ω    111.00 154.00   1.00   30.00    --   92.50  45.00-180.00   43
 22  ω     65.00  98.00   1.00   30.00    --   92.50 -30.00-180.00   33
 23  ω     80.00 105.00   1.00   30.00    --   92.50 -70.00 -13.92   25
 24  ω     27.00  53.00   1.00   30.00    --   92.50 -61.00 -60.00   26
 25  ω     84.00 120.00   1.00   30.00    --   92.50 -61.00 -60.00   36
 26  ω     80.00 106.00   1.00   30.00    --   92.50  15.00 120.00   26
 27  ω     19.00  49.00   1.00   30.00    --   92.50 -70.00  52.53   30
 28  ω     49.00  75.00   1.00   30.00    --   92.50 -70.00 138.46   26
 29  ω     78.00 109.00   1.00   30.00    --   92.50  45.00-150.00   31
 30  ω     72.00 137.00   1.00   30.00    --   92.50  45.00  30.00   65
 31  ω     31.00 121.00   1.00   30.00    --   92.50 -70.00  78.11   90
 32  ω     30.00  55.00   1.00   30.00    --   92.50 -61.00-150.00   25
 33  ω     72.00  98.00   1.00   30.00    --   92.50 -70.00  17.33   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0086999000
_diffrn_orient_matrix_UB_12      0.0755248000
_diffrn_orient_matrix_UB_13      0.0845945000
_diffrn_orient_matrix_UB_21      0.0014614000
_diffrn_orient_matrix_UB_22      0.0878813000
_diffrn_orient_matrix_UB_23      -0.0741477000
_diffrn_orient_matrix_UB_31      -0.1752963000
_diffrn_orient_matrix_UB_32      -0.0029827000
_diffrn_orient_matrix_UB_33      -0.0430341000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2478
_reflns_number_total             2725
_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 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.986
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.00077(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0748P)²+1.1180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1108
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C11(H11), C15(H15), C5(H5), C6(H6), C7(H7), C14(H14),
 C13(H13), C12(H12)
1.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
Te1 Te 0.07327(5) 0.92915(2) 0.18810(3) 0.04968(18) Uani 1 1 d . . . . .
Au1 Au 0.45565(3) 1.07331(2) 0.11336(2) 0.06006(18) Uani 1 1 d . . . . .
C4 C 0.1789(7) 0.9768(4) 0.3434(4) 0.0517(12) Uani 1 1 d . . . . .
C9 C 0.2866(7) 1.0515(5) 0.3600(5) 0.0567(14) Uani 1 1 d . . . . .
H9 H 0.313228 1.077044 0.303952 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3564(8) 1.0893(5) 0.4604(6) 0.0693(18) Uani 1 1 d . . . . .
H8 H 0.428601 1.140275 0.471174 0.083 Uiso 1 1 calc R U . . .
C11 C 0.3639(8) 0.7996(5) 0.2629(6) 0.0678(16) Uani 1 1 d . . . . .
H11 H 0.348452 0.804299 0.327526 0.081 Uiso 1 1 calc R U . . .
C10 C 0.2654(7) 0.8473(4) 0.1765(4) 0.0538(13) Uani 1 1 d . . . . .
C3 C -0.0356(8) 0.8003(5) 0.2231(6) 0.0738(18) Uani 1 1 d . . . . .
H3A H 0.035245 0.763423 0.278878 0.111 Uiso 1 1 calc R U . . .
H3B H -0.070315 0.758285 0.162262 0.111 Uiso 1 1 calc R U . . .
H3C H -0.121101 0.820568 0.244183 0.111 Uiso 1 1 calc R U . . .
C15 C 0.2871(8) 0.8420(4) 0.0803(5) 0.0676(17) Uani 1 1 d . . . . .
H15 H 0.221419 0.874661 0.022496 0.081 Uiso 1 1 calc R U . . .
C1 C 0.6707(9) 1.0311(5) 0.1760(5) 0.0662(15) Uani 1 1 d . . . . .
C5 C 0.1376(13) 0.9415(7) 0.4253(7) 0.105(4) Uani 1 1 d . . . . .
H5 H 0.062684 0.892323 0.414644 0.126 Uiso 1 1 calc R U . . .
C2 C 0.2456(10) 1.1221(5) 0.0556(5) 0.0701(17) Uani 1 1 d . . . . .
C6 C 0.2083(14) 0.9797(9) 0.5250(7) 0.117(4) Uani 1 1 d . . . . .
H6 H 0.179744 0.955807 0.580854 0.140 Uiso 1 1 calc R U . . .
C7 C 0.3183(9) 1.0512(7) 0.5423(5) 0.075(2) Uani 1 1 d . . . . .
H7 H 0.367265 1.074084 0.609779 0.090 Uiso 1 1 calc R U . . .
N2 N 0.1199(8) 1.1522(6) 0.0235(5) 0.0918(19) Uani 1 1 d . . . . .
N1 N 0.7949(8) 1.0103(6) 0.2124(5) 0.0877(18) Uani 1 1 d . . . . .
C14 C 0.4088(11) 0.7871(5) 0.0724(8) 0.085(2) Uani 1 1 d . . . . .
H14 H 0.423651 0.782116 0.007558 0.102 Uiso 1 1 calc R U . . .
C13 C 0.5060(9) 0.7410(6) 0.1537(9) 0.089(2) Uani 1 1 d . . . . .
H13 H 0.588407 0.705884 0.145406 0.107 Uiso 1 1 calc R U . . .
C12 C 0.4846(8) 0.7452(5) 0.2526(7) 0.079(2) Uani 1 1 d . . . . .
H12 H 0.550861 0.711792 0.309643 0.095 Uiso 1 1 calc R U . . .


_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
Te1 C4 2.108(5) . ?
Te1 C10 2.132(6) . ?
Te1 C3 2.116(6) . ?
Au1 C1 1.979(8) . ?
Au1 C2 1.960(9) . ?
C4 C9 1.374(9) . ?
C4 C5 1.363(10) . ?
C9 H9 0.9300 . ?
C9 C8 1.396(10) . ?
C8 H8 0.9300 . ?
C8 C7 1.360(11) . ?
C11 H11 0.9300 . ?
C11 C10 1.384(9) . ?
C11 C12 1.374(10) . ?
C10 C15 1.376(8) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.374(10) . ?
C1 N1 1.131(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.392(12) . ?
C2 N2 1.175(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.357(12) . ?
C7 H7 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.327(13) . ?
C13 H13 0.9300 . ?
C13 C12 1.411(12) . ?
C12 H12 0.9300 . ?

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
C4 Te1 C10 95.3(2) . . ?
C4 Te1 C3 97.2(3) . . ?
C3 Te1 C10 94.0(3) . . ?
C2 Au1 C1 176.8(3) . . ?
C9 C4 Te1 117.6(4) . . ?
C5 C4 Te1 122.8(5) . . ?
C5 C4 C9 119.5(6) . . ?
C4 C9 H9 119.8 . . ?
C4 C9 C8 120.4(6) . . ?
C8 C9 H9 119.8 . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.7(7) . . ?
C7 C8 H8 120.2 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C12 C11 C10 119.7(7) . . ?
C11 C10 Te1 120.9(4) . . ?
C15 C10 Te1 118.0(5) . . ?
C15 C10 C11 121.1(6) . . ?
Te1 C3 H3A 109.5 . . ?
Te1 C3 H3B 109.5 . . ?
Te1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C10 C15 H15 121.0 . . ?
C14 C15 C10 117.9(7) . . ?
C14 C15 H15 121.0 . . ?
N1 C1 Au1 177.6(7) . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(8) . . ?
C6 C5 H5 120.3 . . ?
N2 C2 Au1 178.2(6) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(7) . . ?
C7 C6 H6 119.4 . . ?
C8 C7 H7 120.2 . . ?
C6 C7 C8 119.7(7) . . ?
C6 C7 H7 120.2 . . ?
C15 C14 H14 118.7 . . ?
C13 C14 C15 122.6(8) . . ?
C13 C14 H14 118.7 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.1(7) . . ?
C12 C13 H13 119.9 . . ?
C11 C12 C13 118.6(7) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?

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
Te1 C4 C9 C8 177.4(5) . . . . ?
Te1 C4 C5 C6 -177.3(9) . . . . ?
Te1 C10 C15 C14 -178.4(5) . . . . ?
C4 C9 C8 C7 0.6(10) . . . . ?
C4 C5 C6 C7 -0.3(19) . . . . ?
C9 C4 C5 C6 -1.8(15) . . . . ?
C9 C8 C7 C6 -2.7(13) . . . . ?
C11 C10 C15 C14 0.6(9) . . . . ?
C10 C11 C12 C13 1.0(10) . . . . ?
C10 C15 C14 C13 -1.1(11) . . . . ?
C15 C14 C13 C12 1.5(12) . . . . ?
C5 C4 C9 C8 1.7(11) . . . . ?
C5 C6 C7 C8 2.5(17) . . . . ?
C14 C13 C12 C11 -1.5(11) . . . . ?
C12 C11 C10 Te1 178.3(5) . . . . ?
C12 C11 C10 C15 -0.7(9) . . . . ?

_olex2_date_sample_data_collection 2022-10-12
_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 6.949
_oxdiff_exptl_absorpt_empirical_full_min 0.466
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
####################################################################### 
# 
# 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_exp_547
_database_code_depnum_ccdc_archive 'CCDC 2284003'
loop_
_audit_author_name
_audit_author_address
'Emanuele Priola'
;University of Turin
Italy
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2023-07-20
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Au C2 N2, C13 H12 F Te'
_chemical_formula_sum            'C15 H12 Au F N2 Te'
_chemical_formula_weight         563.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
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'
Te Te -0.1759 6.3531 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4991(2)
_cell_length_b                   13.2780(2)
_cell_length_c                   13.3396(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.608(2)
_cell_angle_gamma                90
_cell_volume                     1584.94(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7535
_cell_measurement_temperature    293
_cell_measurement_theta_max      66.5810
_cell_measurement_theta_min      4.8100
_shelx_estimated_absorpt_T_max   0.144
_shelx_estimated_absorpt_T_min   0.028
_exptl_absorpt_coefficient_mu    31.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.71a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10939
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.902
_diffrn_reflns_theta_max         66.902
_diffrn_reflns_theta_min         4.845
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     23.00  65.00   1.00   25.00    --   42.89 -63.00 -56.00   42
  2  ω     23.00 103.00   1.00   25.00    --   42.89  63.00  79.00   80
  3  ω    114.00 156.00   1.00   25.00    --   92.50  63.00  79.00   42
  4  ω     20.00 107.00   1.00   25.00    --   92.50 -63.00 -56.00   87
  5  ω     24.00 115.00   1.00   25.00    --   42.89  37.00-180.00   91
  6  ω     87.00 119.00   1.00   25.00    --   92.50  45.00-120.00   32
  7  ω     16.00  98.00   1.00   25.00    --   92.50 -30.00 150.00   82
  8  ω     67.00  92.00   1.00   25.00    --   92.50  45.00 -30.00   25
  9  ω     22.00  51.00   1.00   25.00    --   92.50 -30.00 -60.00   29
 10  ω     61.00 121.00   1.00   25.00    --   92.50 -30.00 -60.00   60
 11  ω    110.00 159.00   1.00   25.00    --   92.50  45.00-180.00   49
 12  ω     68.00  94.00   1.00   25.00    --   92.50  45.00 120.00   26
 13  ω     38.00  64.00   1.00   25.00    --   92.50 -45.00  90.00   26
 14  ω     68.00 101.00   1.00   25.00    --   92.50 -45.00  90.00   33
 15  ω     74.00 120.00   1.00   25.00    --   92.50  45.00  30.00   46
 16  ω    119.00 158.00   1.00   25.00    --   92.50  61.00 150.00   39
 17  ω     67.00  95.00   1.00   25.00    --   92.50  45.00  90.00   28
 18  ω     85.00 163.00   1.00   25.00    --   92.50  30.00 150.00   78
 19  ω     74.00 104.00   1.00   25.00    --   92.50 -30.00  90.00   30
 20  ω    116.00 156.00   1.00   25.00    --   92.50  15.00-120.00   40
 21  ω     32.00  58.00   1.00   25.00    --   92.50 -61.00 -90.00   26
 22  ω     66.00 102.00   1.00   25.00    --   92.50  30.00 120.00   36
 23  ω    118.00 143.00   1.00   25.00    --   92.50  30.00 120.00   25
 24  ω     25.00  63.00   1.00   25.00    --   92.50 -30.00  90.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0471369000
_diffrn_orient_matrix_UB_12      -0.0843953000
_diffrn_orient_matrix_UB_13      -0.0839363000
_diffrn_orient_matrix_UB_21      -0.1436130000
_diffrn_orient_matrix_UB_22      -0.0169196000
_diffrn_orient_matrix_UB_23      0.0270329000
_diffrn_orient_matrix_UB_31      -0.0823553000
_diffrn_orient_matrix_UB_32      0.0778264000
_diffrn_orient_matrix_UB_33      -0.0852014000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2629
_reflns_number_total             2811
_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 1.171.42.71a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.676
_refine_diff_density_min         -2.265
_refine_diff_density_rms         0.288
_refine_ls_extinction_coef       0.00168(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.082
_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)+(0.1085P)²+0.8616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1452
_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. Others
 Fixed Sof: H6(0.5) H14(0.5) F1(0.5) F2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C11(H11), C6(H6), C9(H9), C15(H15), C8(H8), C14(H14),
 C12(H12), C13(H13)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.03136(4) 0.06426(2) 0.38211(2) 0.0587(2) Uani 1 1 d . . . . .
Te1 Te 0.43426(5) -0.07526(3) 0.31953(3) 0.0476(2) Uani 1 1 d . . . . .
C1 C -0.1794(11) 0.0218(7) 0.3239(7) 0.0671(19) Uani 1 1 d . . . . .
C4 C 0.3267(8) -0.0284(5) 0.1608(5) 0.0481(14) Uani 1 1 d . . . . .
C2 C 0.2384(10) 0.1135(7) 0.4339(7) 0.0653(19) Uani 1 1 d . . . . .
N2 N 0.3593(10) 0.1410(7) 0.4634(7) 0.087(2) Uani 1 1 d . . . . .
N1 N -0.3017(10) 0.0020(8) 0.2872(7) 0.086(2) Uani 1 1 d . . . . .
C5 C 0.2152(9) 0.0430(5) 0.1430(6) 0.0534(16) Uani 1 1 d . . . . .
H5 H 0.187288 0.066828 0.199146 0.064 Uiso 1 1 calc R U . . .
C10 C 0.2466(8) -0.1538(5) 0.3320(5) 0.0486(14) Uani 1 1 d . . . . .
C7 C 0.1858(11) 0.0430(7) -0.0432(7) 0.071(2) Uani 1 1 d . . . . .
H7 H 0.135426 0.065280 -0.112033 0.085 Uiso 1 1 calc R U . . .
C11 C 0.1408(10) -0.1972(6) 0.2450(7) 0.069(2) Uani 1 1 d . . . . .
H11 H 0.148412 -0.191168 0.177529 0.083 Uiso 1 1 calc R U . . .
C6 C 0.1462(10) 0.0784(6) 0.0419(7) 0.0622(19) Uani 1 1 d . . . . .
H6 H 0.071607 0.126823 0.029977 0.075 Uiso 0.5 1 calc R U P A 2
C3 C 0.5359(11) -0.2073(6) 0.2868(8) 0.071(2) Uani 1 1 d . . . . .
H3A H 0.465768 -0.242943 0.228747 0.107 Uiso 1 1 calc R U . . .
H3B H 0.566424 -0.249572 0.348762 0.107 Uiso 1 1 calc R U . . .
H3C H 0.621768 -0.189251 0.268031 0.107 Uiso 1 1 calc R U . . .
C9 C 0.3709(14) -0.0611(7) 0.0784(8) 0.083(3) Uani 1 1 d . . . . .
H9 H 0.448327 -0.107435 0.090569 0.100 Uiso 1 1 calc R U . . .
C15 C 0.2338(11) -0.1642(6) 0.4321(7) 0.0644(19) Uani 1 1 d . . . . .
H15 H 0.304375 -0.135441 0.491432 0.077 Uiso 1 1 calc R U . . .
C8 C 0.2983(15) -0.0240(10) -0.0242(7) 0.095(3) Uani 1 1 d . . . . .
H8 H 0.328180 -0.045902 -0.080156 0.114 Uiso 1 1 calc R U . . .
C14 C 0.1170(13) -0.2169(8) 0.4424(9) 0.084(3) Uani 1 1 d . . . . .
H14 H 0.109309 -0.224964 0.509615 0.101 Uiso 0.5 1 calc R U P B 2
C12 C 0.0240(11) -0.2496(7) 0.2593(9) 0.086(3) Uani 1 1 d . . . . .
H12 H -0.046443 -0.279202 0.200538 0.104 Uiso 1 1 calc R U . . .
C13 C 0.0082(12) -0.2593(8) 0.3547(11) 0.090(3) Uani 1 1 d . . . . .
H13 H -0.073057 -0.293465 0.362349 0.108 Uiso 1 1 calc R U . . .
F1 F 0.0398(12) 0.1412(8) 0.0223(9) 0.086(3) Uani 0.5 1 d . . P C 1
F2 F 0.114(2) -0.2454(11) 0.5371(14) 0.134(6) Uani 0.5 1 d . . P D 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
Au1 C1 1.971(10) . ?
Au1 C2 1.965(9) . ?
Te1 C4 2.112(6) . ?
Te1 C10 2.119(7) . ?
Te1 C3 2.117(8) . ?
C1 N1 1.130(12) . ?
C4 C5 1.380(11) . ?
C4 C9 1.374(11) . ?
C2 N2 1.142(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(12) . ?
C10 C11 1.381(11) . ?
C10 C15 1.388(10) . ?
C7 H7 0.9300 . ?
C7 C6 1.392(13) . ?
C7 C8 1.348(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(13) . ?
C6 H6 0.9300 . ?
C6 F1 1.268(13) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C8 1.399(14) . ?
C15 H15 0.9300 . ?
C15 C14 1.357(14) . ?
C8 H8 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.393(18) . ?
C14 F2 1.327(17) . ?
C12 H12 0.9300 . ?
C12 C13 1.337(16) . ?
C13 H13 0.9300 . ?

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
C2 Au1 C1 176.5(4) . . ?
C4 Te1 C10 95.0(3) . . ?
C4 Te1 C3 98.0(3) . . ?
C3 Te1 C10 93.6(3) . . ?
N1 C1 Au1 176.3(9) . . ?
C5 C4 Te1 117.4(5) . . ?
C9 C4 Te1 122.3(6) . . ?
C9 C4 C5 120.2(7) . . ?
N2 C2 Au1 179.1(9) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(8) . . ?
C6 C5 H5 120.3 . . ?
C11 C10 Te1 122.2(6) . . ?
C11 C10 C15 119.6(7) . . ?
C15 C10 Te1 118.2(6) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C8 C7 C6 118.9(8) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(9) . . ?
C12 C11 H11 120.4 . . ?
C5 C6 C7 121.1(8) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
F1 C6 C5 121.0(10) . . ?
F1 C6 C7 117.9(10) . . ?
Te1 C3 H3A 109.5 . . ?
Te1 C3 H3B 109.5 . . ?
Te1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C9 H9 120.4 . . ?
C4 C9 C8 119.2(9) . . ?
C8 C9 H9 120.4 . . ?
C10 C15 H15 120.4 . . ?
C14 C15 C10 119.1(8) . . ?
C14 C15 H15 120.4 . . ?
C7 C8 C9 121.1(9) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C15 C14 H14 119.2 . . ?
C15 C14 C13 121.7(9) . . ?
C13 C14 H14 119.2 . . ?
F2 C14 C15 121.3(14) . . ?
F2 C14 C13 116.1(13) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.3(10) . . ?
C13 C12 H12 118.8 . . ?
C14 C13 H13 120.9 . . ?
C12 C13 C14 118.1(9) . . ?
C12 C13 H13 120.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1 C4 C5 C6 177.6(5) . . . . ?
Te1 C4 C9 C8 -177.6(9) . . . . ?
Te1 C10 C11 C12 178.2(7) . . . . ?
Te1 C10 C15 C14 -178.0(6) . . . . ?
C4 C5 C6 C7 0.5(12) . . . . ?
C4 C5 C6 F1 177.4(10) . . . . ?
C4 C9 C8 C7 -0.1(18) . . . . ?
C5 C4 C9 C8 -2.2(15) . . . . ?
C10 C11 C12 C13 0.6(15) . . . . ?
C10 C15 C14 C13 -1.1(14) . . . . ?
C10 C15 C14 F2 167.0(11) . . . . ?
C11 C10 C15 C14 -0.1(11) . . . . ?
C11 C12 C13 C14 -1.8(16) . . . . ?
C6 C7 C8 C9 2.6(18) . . . . ?
C9 C4 C5 C6 2.0(12) . . . . ?
C15 C10 C11 C12 0.4(12) . . . . ?
C15 C14 C13 C12 2.1(16) . . . . ?
C8 C7 C6 C5 -2.8(15) . . . . ?
C8 C7 C6 F1 -179.8(11) . . . . ?
F2 C14 C13 C12 -166.7(12) . . . . ?

_olex2_date_sample_data_collection 2023-07-19
_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 5.826
_oxdiff_exptl_absorpt_empirical_full_min 0.363
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
