# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_nb071-cdcl3-hex-100k
_database_code_depnum_ccdc_archive 'CCDC 2379974'
loop_
_audit_author_name
_audit_author_address
'Subhrajyoti Bhandary'
;Ghent University
Belgium
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2025-08-04 downloaded from the CCDC.
;
_audit_creation_date             2021-12-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H40 Au F3 N2 Se'
_chemical_formula_sum            'C34 H40 Au F3 N2 Se'
_chemical_formula_weight         809.60
_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'
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'
Se Se -0.7943 1.1372 '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                   14.3647(2)
_cell_length_b                   14.9049(2)
_cell_length_c                   16.6539(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.959(2)
_cell_angle_gamma                90
_cell_volume                     3232.67(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15108
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.3210
_cell_measurement_theta_min      3.3930
_shelx_estimated_absorpt_T_max   0.686
_shelx_estimated_absorpt_T_min   0.293
_exptl_absorpt_coefficient_mu    10.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31239
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.701
_diffrn_reflns_theta_min         3.421
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -129.00  47.00   1.00    1.00    --  -41.16   0.00   0.00  176
  2  ω    -87.00  -6.00   1.00    1.00    --  -41.16 125.00-150.00   81
  3  ω     27.00  97.00   1.00    1.00    --   41.16-125.00  90.00   70
  4  ω    103.00 178.00   1.00    2.50    --  106.28  77.00 -90.00   75
  5  ω     33.00 112.00   1.00    2.50    --  106.28-125.00 -30.00   79
  6  ω     80.00 178.00   1.00    2.50    --  106.28  45.00  60.00   98
  7  ω     24.00 106.00   1.00    2.50    --  106.28 -94.00 -30.00   82
  8  ω     33.00 112.00   1.00    2.50    --  106.28-125.00 150.00   79
  9  ω     33.00 132.00   1.00    2.50    --  106.28 -45.00 -90.00   99
 10  ω    103.00 178.00   1.00    2.50    --  106.28  77.00-180.00   75
 11  ω     24.00 106.00   1.00    2.50    --  106.28 -94.00-180.00   82
 12  ω   -114.00 -13.00   1.00    1.00    --  -41.16 -57.00 -30.00  101
 13  ω     13.00 114.00   1.00    1.00    --   41.16  57.00 -90.00  101
 14  ω     13.00 114.00   1.00    1.00    --   41.16  57.00-180.00  101
 15  ω     78.00 178.00   1.00    2.50    --  106.28  30.00 -90.00  100
 16  ω     78.00 178.00   1.00    2.50    --  106.28  30.00 150.00  100
 17  ω     77.00 109.00   1.00    2.50    --  106.28  61.00 -60.00   32
 18  ω     80.00 178.00   1.00    2.50    --  106.28  45.00   0.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0648244000
_diffrn_orient_matrix_UB_12      -0.0864353000
_diffrn_orient_matrix_UB_13      0.0264962000
_diffrn_orient_matrix_UB_21      -0.0979160000
_diffrn_orient_matrix_UB_22      -0.0566231000
_diffrn_orient_matrix_UB_23      -0.0472213000
_diffrn_orient_matrix_UB_31      0.0144729000
_diffrn_orient_matrix_UB_32      0.0043636000
_diffrn_orient_matrix_UB_33      -0.0863863000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5602
_reflns_number_total             6437
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.091
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6437
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.048
_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)+(0.0329P)²+3.6880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0683
_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. Restrained distances
 C34A-C31 \\sim C34-C31
 with sigma of 0.01
 F2-C34 \\sim F1-C34 \\sim F2A-C34A \\sim F1A-C34A \\sim F3A-C34A \\sim F3-C34
 with sigma of 0.01
 F1-F2 \\sim F2-F3 \\sim F3-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F3 \\sim C34 \\sim F2 \\sim F1 \\sim C34A \\sim F3A \\sim F2A \\sim F1A: within
2A with sigma of 0.008 and sigma for terminal atoms of 0.016 within 2A
C25 \\sim C27 \\sim C26: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Others
 Sof(C34A)=Sof(F3A)=Sof(F2A)=Sof(F1A)=1-FVAR(1)
 Sof(F3)=Sof(C34)=Sof(F2)=Sof(F1)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C10(H10), C22(H22), C25(H25)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C32(H32), C6(H6), C33(H33), C29(H29), C20(H20), C7(H7),
 C30(H30), C8(H8), C18(H18), C19(H19)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C24(H24A,H24B,
 H24C), C11(H11A,H11B,H11C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), 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 0.33974(2) 0.17349(2) 0.57394(2) 0.02176(6) Uani 1 1 d . . . . .
Se1 Se 0.17994(3) 0.09410(3) 0.50239(3) 0.02645(10) Uani 1 1 d . . . . .
N2 N 0.4961(2) 0.2815(2) 0.7198(2) 0.0224(7) Uani 1 1 d . . . . .
N1 N 0.5563(2) 0.2511(2) 0.6254(2) 0.0222(7) Uani 1 1 d . . . . .
C1 C 0.4730(3) 0.2393(3) 0.6417(3) 0.0237(8) Uani 1 1 d . . . . .
F3 F -0.2140(6) 0.3081(6) 0.5424(5) 0.059(2) Uani 0.510(6) 1 d D U P A 1
C9 C 0.4202(3) 0.2037(3) 0.8059(3) 0.0265(8) Uani 1 1 d . . . . .
C21 C 0.5230(3) 0.2586(3) 0.4691(3) 0.0279(9) Uani 1 1 d . . . . .
C2 C 0.5933(3) 0.3183(3) 0.7529(3) 0.0261(8) Uani 1 1 d . . . . .
H2 H 0.626971 0.350410 0.806828 0.031 Uiso 1 1 calc R U . . .
C3 C 0.6309(3) 0.2993(3) 0.6926(3) 0.0264(8) Uani 1 1 d . . . . .
H3 H 0.696242 0.316093 0.695969 0.032 Uiso 1 1 calc R U . . .
C28 C 0.0917(3) 0.1564(3) 0.5430(3) 0.0238(8) Uani 1 1 d . . . . .
C4 C 0.4270(3) 0.2820(3) 0.7629(3) 0.0241(8) Uani 1 1 d . . . . .
C32 C -0.0792(3) 0.1717(3) 0.5357(3) 0.0289(9) Uani 1 1 d . . . . .
H32 H -0.147844 0.150724 0.515080 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3682(3) 0.3578(3) 0.7551(3) 0.0256(8) Uani 1 1 d . . . . .
C6 C 0.2963(3) 0.3528(3) 0.7919(3) 0.0295(9) Uani 1 1 d . . . . .
H6 H 0.254898 0.403499 0.788904 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3762(3) 0.4420(3) 0.7069(3) 0.0277(8) Uani 1 1 d . . . . .
H13 H 0.440399 0.437028 0.697630 0.033 Uiso 1 1 calc R U . . .
C33 C -0.0102(3) 0.1271(3) 0.5119(3) 0.0247(8) Uani 1 1 d . . . . .
H33 H -0.032072 0.076255 0.474188 0.030 Uiso 1 1 calc R U . . .
C10 C 0.4898(3) 0.1231(3) 0.8182(3) 0.0300(9) Uani 1 1 d . . . . .
H10 H 0.527535 0.133146 0.780368 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5681(3) 0.2139(3) 0.5499(3) 0.0236(8) Uani 1 1 d . . . . .
C29 C 0.1229(3) 0.2286(3) 0.6012(3) 0.0299(9) Uani 1 1 d . . . . .
H29 H 0.192744 0.246898 0.625829 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4606(3) 0.3440(3) 0.4555(3) 0.0301(9) Uani 1 1 d . . . . .
H22 H 0.464728 0.362963 0.514480 0.036 Uiso 1 1 calc R U . . .
C25 C 0.6697(3) 0.0852(3) 0.6506(3) 0.0328(9) Uani 1 1 d . U . . .
H25 H 0.673347 0.128776 0.697476 0.039 Uiso 1 1 calc R U . . .
C17 C 0.6253(3) 0.1343(3) 0.5621(3) 0.0268(8) Uani 1 1 d . . . . .
C20 C 0.5365(3) 0.2212(3) 0.3979(3) 0.0339(10) Uani 1 1 d . . . . .
H20 H 0.506768 0.249661 0.341595 0.041 Uiso 1 1 calc R U . . .
C31 C -0.0486(3) 0.2470(3) 0.5896(3) 0.0285(9) Uani 1 1 d D . . . .
C7 C 0.2852(3) 0.2761(3) 0.8320(3) 0.0320(10) Uani 1 1 d . . . . .
H7 H 0.234245 0.273497 0.854169 0.038 Uiso 1 1 calc R U . . .
C30 C 0.0535(3) 0.2742(3) 0.6236(3) 0.0320(9) Uani 1 1 d . . . . .
H30 H 0.075617 0.324241 0.662409 0.038 Uiso 1 1 calc R U . . .
C8 C 0.3469(3) 0.2022(3) 0.8406(3) 0.0307(9) Uani 1 1 d . . . . .
H8 H 0.339513 0.150130 0.870348 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6368(3) 0.1003(3) 0.4891(3) 0.0322(9) Uani 1 1 d . . . . .
H18 H 0.675397 0.046971 0.494872 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4287(4) 0.0358(3) 0.7869(3) 0.0390(11) Uani 1 1 d . . . . .
H12A H 0.396943 0.020300 0.826818 0.058 Uiso 1 1 calc R U . . .
H12B H 0.474939 -0.012583 0.787030 0.058 Uiso 1 1 calc R U . . .
H12C H 0.375069 0.043945 0.726695 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5927(3) 0.1434(3) 0.4082(3) 0.0333(10) Uani 1 1 d . . . . .
H19 H 0.601065 0.119126 0.358921 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2852(3) 0.4460(4) 0.6148(3) 0.0392(11) Uani 1 1 d . . . . .
H14A H 0.282462 0.390337 0.582597 0.059 Uiso 1 1 calc R U . . .
H14B H 0.294116 0.497065 0.581632 0.059 Uiso 1 1 calc R U . . .
H14C H 0.221078 0.453199 0.621611 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3846(4) 0.5274(3) 0.7602(3) 0.0402(11) Uani 1 1 d . . . . .
H15A H 0.322402 0.534443 0.770089 0.060 Uiso 1 1 calc R U . . .
H15B H 0.392219 0.579288 0.727364 0.060 Uiso 1 1 calc R U . . .
H15C H 0.444553 0.523175 0.817385 0.060 Uiso 1 1 calc R U . . .
C34 C -0.1265(6) 0.2920(5) 0.6133(5) 0.040(2) Uani 0.510(6) 1 d D U P A 1
C24 C 0.5043(4) 0.4201(3) 0.4202(3) 0.0439(12) Uani 1 1 d . . . . .
H24A H 0.576195 0.430412 0.460967 0.066 Uiso 1 1 calc R U . . .
H24B H 0.464570 0.474930 0.415134 0.066 Uiso 1 1 calc R U . . .
H24C H 0.500047 0.403680 0.361727 0.066 Uiso 1 1 calc R U . . .
C11 C 0.5700(4) 0.1160(4) 0.9140(3) 0.0469(12) Uani 1 1 d . . . . .
H11A H 0.609395 0.171979 0.931037 0.070 Uiso 1 1 calc R U . . .
H11B H 0.616507 0.065973 0.919410 0.070 Uiso 1 1 calc R U . . .
H11C H 0.535540 0.105661 0.952896 0.070 Uiso 1 1 calc R U . . .
C23 C 0.3472(3) 0.3277(4) 0.3943(3) 0.0413(11) Uani 1 1 d . . . . .
H23A H 0.340897 0.308103 0.336018 0.062 Uiso 1 1 calc R U . . .
H23B H 0.308471 0.383434 0.387821 0.062 Uiso 1 1 calc R U . . .
H23C H 0.319645 0.281161 0.419806 0.062 Uiso 1 1 calc R U . . .
C27 C 0.7773(4) 0.0494(5) 0.6752(4) 0.0595(16) Uani 1 1 d . U . . .
H27A H 0.775310 0.004207 0.631784 0.089 Uiso 1 1 calc R U . . .
H27B H 0.803458 0.022089 0.734188 0.089 Uiso 1 1 calc R U . . .
H27C H 0.822441 0.098809 0.675531 0.089 Uiso 1 1 calc R U . . .
F2 F -0.1560(5) 0.2462(5) 0.6679(4) 0.0571(18) Uani 0.510(6) 1 d D U P A 1
C26 C 0.5966(5) 0.0100(4) 0.6482(4) 0.0643(17) Uani 1 1 d . U . . .
H26A H 0.529090 0.035324 0.636186 0.096 Uiso 1 1 calc R U . . .
H26B H 0.623810 -0.020899 0.705528 0.096 Uiso 1 1 calc R U . . .
H26C H 0.590084 -0.032818 0.601467 0.096 Uiso 1 1 calc R U . . .
F1 F -0.0941(5) 0.3698(5) 0.6549(7) 0.072(2) Uani 0.510(6) 1 d D U P A 1
C34A C -0.1220(6) 0.3080(5) 0.6039(5) 0.042(2) Uani 0.490(6) 1 d D U P A 2
F3A F -0.2173(6) 0.2764(6) 0.5691(7) 0.063(2) Uani 0.490(6) 1 d D U P A 2
F2A F -0.0954(6) 0.3242(6) 0.6892(4) 0.066(2) Uani 0.490(6) 1 d D U P A 2
F1A F -0.1307(5) 0.3900(4) 0.5691(5) 0.0557(18) Uani 0.490(6) 1 d D U P A 2


_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 Se1 2.4044(4) . ?
Au1 C1 2.019(4) . ?
Se1 C28 1.910(4) . ?
N2 C1 1.354(5) . ?
N2 C2 1.380(5) . ?
N2 C4 1.450(5) . ?
N1 C1 1.346(5) . ?
N1 C3 1.381(5) . ?
N1 C16 1.448(5) . ?
F3 C34 1.333(7) . ?
C9 C4 1.395(6) . ?
C9 C10 1.521(6) . ?
C9 C8 1.398(5) . ?
C21 C16 1.393(6) . ?
C21 C22 1.516(6) . ?
C21 C20 1.398(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.355(6) . ?
C3 H3 0.9500 . ?
C28 C33 1.400(5) . ?
C28 C29 1.390(6) . ?
C4 C5 1.384(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(6) . ?
C32 C31 1.387(6) . ?
C5 C6 1.408(5) . ?
C5 C13 1.520(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.366(7) . ?
C13 H13 1.0000 . ?
C13 C14 1.540(6) . ?
C13 C15 1.527(6) . ?
C33 H33 0.9500 . ?
C10 H10 1.0000 . ?
C10 C12 1.533(6) . ?
C10 C11 1.527(6) . ?
C16 C17 1.407(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(6) . ?
C22 H22 1.0000 . ?
C22 C24 1.529(6) . ?
C22 C23 1.533(6) . ?
C25 H25 1.0000 . ?
C25 C17 1.523(6) . ?
C25 C27 1.518(6) . ?
C25 C26 1.525(7) . ?
C17 C18 1.391(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.382(7) . ?
C31 C30 1.391(5) . ?
C31 C34 1.494(8) . ?
C31 C34A 1.486(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(6) . ?
C30 H30 0.9500 . ?
C8 H8 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.381(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C19 H19 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C34 F2 1.342(7) . ?
C34 F1 1.330(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C34A F3A 1.327(7) . ?
C34A F2A 1.330(7) . ?
C34A F1A 1.336(7) . ?

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
C1 Au1 Se1 176.17(11) . . ?
C28 Se1 Au1 102.88(12) . . ?
C1 N2 C2 111.4(3) . . ?
C1 N2 C4 122.4(3) . . ?
C2 N2 C4 126.1(3) . . ?
C1 N1 C3 110.9(3) . . ?
C1 N1 C16 124.4(3) . . ?
C3 N1 C16 124.7(3) . . ?
N2 C1 Au1 123.6(3) . . ?
N1 C1 Au1 131.7(3) . . ?
N1 C1 N2 104.7(3) . . ?
C4 C9 C10 123.0(3) . . ?
C4 C9 C8 117.0(4) . . ?
C8 C9 C10 120.0(4) . . ?
C16 C21 C22 123.5(4) . . ?
C16 C21 C20 117.0(4) . . ?
C20 C21 C22 119.5(4) . . ?
N2 C2 H2 127.1 . . ?
C3 C2 N2 105.8(3) . . ?
C3 C2 H2 127.1 . . ?
N1 C3 H3 126.4 . . ?
C2 C3 N1 107.1(3) . . ?
C2 C3 H3 126.4 . . ?
C33 C28 Se1 117.7(3) . . ?
C29 C28 Se1 123.8(3) . . ?
C29 C28 C33 118.5(4) . . ?
C9 C4 N2 117.5(3) . . ?
C5 C4 N2 118.4(4) . . ?
C5 C4 C9 124.0(4) . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C31 C32 H32 119.9 . . ?
C4 C5 C6 116.5(4) . . ?
C4 C5 C13 123.0(3) . . ?
C6 C5 C13 120.5(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C13 H13 107.5 . . ?
C5 C13 C14 109.7(4) . . ?
C5 C13 C15 112.7(4) . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C15 C13 C14 111.9(4) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.6(4) . . ?
C32 C33 H33 119.7 . . ?
C9 C10 H10 107.3 . . ?
C9 C10 C12 112.0(4) . . ?
C9 C10 C11 111.0(4) . . ?
C12 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C11 C10 C12 111.6(4) . . ?
C21 C16 N1 118.5(4) . . ?
C21 C16 C17 123.3(4) . . ?
C17 C16 N1 118.2(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29 119.6 . . ?
C21 C22 H22 107.7 . . ?
C21 C22 C24 111.6(4) . . ?
C21 C22 C23 111.2(4) . . ?
C24 C22 H22 107.7 . . ?
C24 C22 C23 110.8(4) . . ?
C23 C22 H22 107.7 . . ?
C17 C25 H25 107.8 . . ?
C17 C25 C26 109.0(4) . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C17 113.2(4) . . ?
C27 C25 C26 111.1(5) . . ?
C26 C25 H25 107.8 . . ?
C16 C17 C25 121.7(4) . . ?
C18 C17 C16 117.3(4) . . ?
C18 C17 C25 121.0(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C32 C31 C30 119.4(4) . . ?
C32 C31 C34 117.7(4) . . ?
C32 C31 C34A 123.0(4) . . ?
C30 C31 C34 122.7(5) . . ?
C30 C31 C34A 117.0(5) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.1(4) . . ?
C8 C7 H7 119.5 . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8 119.8 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F3 C34 C31 112.3(7) . . ?
F3 C34 F2 104.0(6) . . ?
F2 C34 C31 115.9(6) . . ?
F1 C34 F3 107.3(7) . . ?
F1 C34 C31 113.1(6) . . ?
F1 C34 F2 103.4(7) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F3A C34A C31 112.7(7) . . ?
F3A C34A F2A 108.0(7) . . ?
F3A C34A F1A 104.1(7) . . ?
F2A C34A C31 112.3(6) . . ?
F2A C34A F1A 103.2(7) . . ?
F1A C34A C31 115.7(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
Se1 C28 C33 C32 -177.2(3) . . . . ?
Se1 C28 C29 C30 175.9(3) . . . . ?
N2 C2 C3 N1 -0.6(5) . . . . ?
N2 C4 C5 C6 175.1(3) . . . . ?
N2 C4 C5 C13 -2.7(6) . . . . ?
N1 C16 C17 C25 2.9(5) . . . . ?
N1 C16 C17 C18 -179.2(3) . . . . ?
C1 N2 C2 C3 0.9(5) . . . . ?
C1 N2 C4 C9 75.7(5) . . . . ?
C1 N2 C4 C5 -101.0(4) . . . . ?
C1 N1 C3 C2 0.0(5) . . . . ?
C1 N1 C16 C21 81.8(5) . . . . ?
C1 N1 C16 C17 -98.5(4) . . . . ?
C9 C4 C5 C6 -1.4(6) . . . . ?
C9 C4 C5 C13 -179.2(4) . . . . ?
C21 C16 C17 C25 -177.4(4) . . . . ?
C21 C16 C17 C18 0.5(6) . . . . ?
C21 C20 C19 C18 0.1(6) . . . . ?
C2 N2 C1 Au1 178.0(3) . . . . ?
C2 N2 C1 N1 -0.9(4) . . . . ?
C2 N2 C4 C9 -100.8(5) . . . . ?
C2 N2 C4 C5 82.5(5) . . . . ?
C3 N1 C1 Au1 -178.2(3) . . . . ?
C3 N1 C1 N2 0.5(4) . . . . ?
C3 N1 C16 C21 -101.8(4) . . . . ?
C3 N1 C16 C17 77.9(5) . . . . ?
C28 C29 C30 C31 1.4(7) . . . . ?
C4 N2 C1 Au1 1.0(5) . . . . ?
C4 N2 C1 N1 -177.8(3) . . . . ?
C4 N2 C2 C3 177.7(4) . . . . ?
C4 C9 C10 C12 -128.7(4) . . . . ?
C4 C9 C10 C11 105.9(5) . . . . ?
C4 C9 C8 C7 -0.2(6) . . . . ?
C4 C5 C6 C7 -0.9(6) . . . . ?
C4 C5 C13 C14 102.4(4) . . . . ?
C4 C5 C13 C15 -132.3(4) . . . . ?
C32 C31 C30 C29 2.5(7) . . . . ?
C32 C31 C34 F3 -50.0(8) . . . . ?
C32 C31 C34 F2 69.3(8) . . . . ?
C32 C31 C34 F1 -171.6(7) . . . . ?
C32 C31 C34A F3A 8.0(9) . . . . ?
C32 C31 C34A F2A 130.3(7) . . . . ?
C32 C31 C34A F1A -111.6(7) . . . . ?
C5 C6 C7 C8 2.5(6) . . . . ?
C6 C5 C13 C14 -75.4(5) . . . . ?
C6 C5 C13 C15 50.0(5) . . . . ?
C6 C7 C8 C9 -2.0(7) . . . . ?
C13 C5 C6 C7 177.0(4) . . . . ?
C33 C28 C29 C30 -3.9(6) . . . . ?
C33 C32 C31 C30 -3.7(7) . . . . ?
C33 C32 C31 C34 -179.8(5) . . . . ?
C33 C32 C31 C34A 168.0(5) . . . . ?
C10 C9 C4 N2 7.0(6) . . . . ?
C10 C9 C4 C5 -176.4(4) . . . . ?
C10 C9 C8 C7 178.2(4) . . . . ?
C16 N1 C1 Au1 -1.4(6) . . . . ?
C16 N1 C1 N2 177.4(3) . . . . ?
C16 N1 C3 C2 -176.8(4) . . . . ?
C16 C21 C22 C24 123.2(4) . . . . ?
C16 C21 C22 C23 -112.5(4) . . . . ?
C16 C21 C20 C19 -0.2(6) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C29 C28 C33 C32 2.7(6) . . . . ?
C22 C21 C16 N1 -0.9(5) . . . . ?
C22 C21 C16 C17 179.5(4) . . . . ?
C22 C21 C20 C19 -179.8(4) . . . . ?
C25 C17 C18 C19 177.4(4) . . . . ?
C17 C18 C19 C20 0.3(6) . . . . ?
C20 C21 C16 N1 179.5(3) . . . . ?
C20 C21 C16 C17 -0.1(6) . . . . ?
C20 C21 C22 C24 -57.2(5) . . . . ?
C20 C21 C22 C23 67.1(5) . . . . ?
C31 C32 C33 C28 1.1(6) . . . . ?
C30 C31 C34 F3 134.1(7) . . . . ?
C30 C31 C34 F2 -106.6(7) . . . . ?
C30 C31 C34 F1 12.5(9) . . . . ?
C30 C31 C34A F3A 180.0(7) . . . . ?
C30 C31 C34A F2A -57.8(8) . . . . ?
C30 C31 C34A F1A 60.3(8) . . . . ?
C8 C9 C4 N2 -174.6(3) . . . . ?
C8 C9 C4 C5 1.9(6) . . . . ?
C8 C9 C10 C12 53.0(5) . . . . ?
C8 C9 C10 C11 -72.4(5) . . . . ?
C34 C31 C30 C29 178.3(5) . . . . ?
C27 C25 C17 C16 -139.3(4) . . . . ?
C27 C25 C17 C18 42.8(6) . . . . ?
C26 C25 C17 C16 96.5(5) . . . . ?
C26 C25 C17 C18 -81.3(5) . . . . ?
C34A C31 C30 C29 -169.7(5) . . . . ?

_olex2_date_sample_data_collection 2021-11-23
_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 1.382
_oxdiff_exptl_absorpt_empirical_full_min 0.688
####################################################################### 
# 
# 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_db022-ben-pent
_database_code_depnum_ccdc_archive 'CCDC 2379976'
loop_
_audit_author_name
_audit_author_address
'Subhrajyoti Bhandary'
;Ghent University
Belgium
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2025-08-04 downloaded from the CCDC.
;
_audit_creation_date             2023-08-11
_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         'C41 H57 Au N2 Se'
_chemical_formula_sum            'C41 H57 Au N2 Se'
_chemical_formula_weight         853.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 AU Se'
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'
Se Se -0.7943 1.1372 '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                   16.21590(10)
_cell_length_b                   12.08800(10)
_cell_length_c                   19.21060(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.7410(10)
_cell_angle_gamma                90
_cell_volume                     3699.64(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25233
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.5700
_cell_measurement_theta_min      2.7630
_shelx_estimated_absorpt_T_max   0.413
_shelx_estimated_absorpt_T_min   0.278
_exptl_absorpt_coefficient_mu    8.808
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.61a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 0 0.0476
-2 -2 1 0.0859
2 -1 -1 0.1048
-2 1 1 0.0814
2 2 -1 0.0676
-1 -1 0 0.0968
1 1 0 0.0594
2 -1 -2 0.1012
-2 1 2 0.0828
1 -2 0 0.1215
-1 2 0 0.1099
2 1 -1 0.0542
2 -1 0 0.0969
-2 1 0 0.0859
2 -2 1 0.0903
-2 2 -1 0.0738
1 0 2 0.0509
-1 0 -2 0.0712

_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.122
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 2.0000 -0.0000 0.0997 0.1521 0.2031
-2.0000 -2.0000 1.0000 -0.0978 -0.0833 -0.2944
2.0000 -1.0000 -1.0000 -0.1343 -0.1569 0.1084
-2.0000 1.0000 1.0000 0.1343 0.1569 -0.1084
2.0000 2.0000 -1.0000 0.0978 0.0833 0.2944
-1.0000 -1.0000 0.0000 -0.0223 -0.0720 -0.1411
1.0000 1.0000 -0.0000 0.0223 0.0720 0.1411
2.0000 -1.0000 -2.0000 -0.0812 -0.2177 0.1206
-2.0000 1.0000 2.0000 0.0812 0.2177 -0.1206
1.0000 -2.0000 0.0000 -0.2098 -0.1682 -0.0449
-1.0000 2.0000 -0.0000 0.2098 0.1682 0.0449
2.0000 1.0000 -1.0000 0.0204 0.0032 0.2324
2.0000 -1.0000 0.0000 -0.1875 -0.0962 0.0962
-2.0000 1.0000 -0.0000 0.1875 0.0962 -0.0962
2.0000 -2.0000 1.0000 -0.3180 -0.1155 0.0220
-2.0000 2.0000 -1.0000 0.3180 0.1155 -0.0220
1.0000 0.0000 2.0000 -0.1613 0.1134 0.0547
-1.0000 -0.0000 -2.0000 0.1613 -0.1134 -0.0547

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35714
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.518
_diffrn_reflns_theta_min         3.280
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -129.00  47.00   1.00    1.00    --  -41.28   0.00-180.00  176
  2  ω     72.00 119.00   1.00    1.00    --   41.28 164.00 -36.00   47
  3  ω    103.00 178.00   1.00    1.80    --  105.65  77.00 -90.00   75
  4  ω    103.00 178.00   1.00    1.80    --  105.65  77.00 150.00   75
  5  ω    103.00 178.00   1.00    1.80    --  105.65  77.00  60.00   75
  6  ω     77.00 178.00   1.00    1.80    --  105.65  30.00-120.00  101
  7  ω     33.00 135.00   1.00    1.80    --  105.65 -61.00 150.00  102
  8  ω     34.00 109.00   1.00    1.80    --  105.65-116.00  87.00   75
  9  ω     13.00 114.00   1.00    1.00    --   41.28  57.00  60.00  101
 10  ω     13.00 114.00   1.00    1.00    --   41.28  57.00 150.00  101
 11  ω     80.00 178.00   1.00    1.80    --  105.65  45.00   0.00   98
 12  ω     34.00 113.00   1.00    1.80    --  105.65-125.00   0.00   79
 13  ω     80.00 178.00   1.00    1.80    --  105.65  45.00  60.00   98
 14  ω     77.00 178.00   1.00    1.80    --  105.65  61.00 120.00  101
 15  ω     27.00  95.00   1.00    1.00    --   41.28-125.00  60.00   68
 16  ω     13.00 114.00   1.00    1.00    --   41.28  57.00 -30.00  101
 17  ω     77.00 178.00   1.00    1.80    --  105.65  61.00 -60.00  101
 18  ω     23.00  56.00   1.00    1.80    --  105.65 -94.00 120.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0550442000
_diffrn_orient_matrix_UB_12      0.0773832000
_diffrn_orient_matrix_UB_13      -0.0531304000
_diffrn_orient_matrix_UB_21      -0.0080504000
_diffrn_orient_matrix_UB_22      0.0800763000
_diffrn_orient_matrix_UB_23      0.0607490000
_diffrn_orient_matrix_UB_31      0.0790861000
_diffrn_orient_matrix_UB_32      0.0619905000
_diffrn_orient_matrix_UB_33      -0.0122118000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7008
_reflns_number_total             7352
_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 1.171.43.61a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.72a (release 07-10-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.61a (Rigaku OD, 2023)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         7352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0204
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+0.9084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0501
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C28(H28), C17(H17), C33(H33)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C32(H32A,H32B), C11(H11A,H11B), C13(H13A,H13B), C18(H18A,
 H18B), C29(H29A,H29B), C34(H34A,H34B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C22(H22), C41(H41), C6(H6), C24(H24), C8(H8), C23(H23),
 C37(H37), C38(H38), C7(H7), C40(H40), C39(H39)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C35(H35A,H35B,H35C), C26(H26A,H26B,H26C), C12(H12A,H12B,
 H12C), C14(H14A,H14B,H14C), C31(H31A,H31B,H31C), C15(H15A,H15B,H15C), C30(H30A,
 H30B,H30C)
;
_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 0.32421(2) 0.71732(2) 0.50246(2) 0.00933(4) Uani 1 1 d . . . . .
Se1 Se 0.32657(2) 0.67481(2) 0.38120(2) 0.01640(6) Uani 1 1 d . . . . .
N1 N 0.28009(12) 0.70160(15) 0.64721(9) 0.0091(4) Uani 1 1 d . . . . .
N2 N 0.34592(12) 0.85335(15) 0.63861(9) 0.0087(4) Uani 1 1 d . . . . .
C1 C 0.31898(14) 0.75978(18) 0.60223(11) 0.0086(4) Uani 1 1 d . . . . .
C3 C 0.32372(14) 0.85338(18) 0.70517(10) 0.0102(4) Uani 1 1 d . . . . .
H3 H 0.335483 0.909836 0.740014 0.012 Uiso 1 1 calc R U . . .
C5 C 0.48245(15) 0.94103(18) 0.65088(11) 0.0106(4) Uani 1 1 d . . . . .
C10 C 0.27317(15) 1.00723(18) 0.52395(11) 0.0109(4) Uani 1 1 d . . . . .
H10 H 0.248191 0.936932 0.538019 0.013 Uiso 1 1 calc R U . . .
C2 C 0.28249(15) 0.75833(19) 0.71078(11) 0.0112(4) Uani 1 1 d . . . . .
H2 H 0.259511 0.734473 0.750256 0.013 Uiso 1 1 calc R U . . .
C4 C 0.39849(15) 0.93720(18) 0.61609(10) 0.0098(4) Uani 1 1 d . . . . .
C9 C 0.36334(15) 1.01324(18) 0.56388(11) 0.0104(4) Uani 1 1 d . . . . .
C21 C 0.28690(15) 0.50115(18) 0.63242(11) 0.0110(4) Uani 1 1 d . . . . .
C25 C 0.15055(15) 0.59893(19) 0.60977(11) 0.0120(4) Uani 1 1 d . . . . .
C28 C 0.09984(15) 0.70513(19) 0.60489(12) 0.0130(5) Uani 1 1 d . . . . .
H28 H 0.138780 0.765877 0.625362 0.016 Uiso 1 1 calc R U . . .
C22 C 0.24375(16) 0.40205(19) 0.61462(12) 0.0154(5) Uani 1 1 d . . . . .
H22 H 0.274201 0.334647 0.616402 0.019 Uiso 1 1 calc R U . . .
C20 C 0.23814(15) 0.59729(18) 0.62953(10) 0.0106(4) Uani 1 1 d . . . . .
C41 C 0.23195(16) 0.4808(2) 0.41353(12) 0.0170(5) Uani 1 1 d . . . . .
H41 H 0.231948 0.513493 0.458496 0.020 Uiso 1 1 calc R U . . .
C6 C 0.53136(15) 1.0280(2) 0.63350(11) 0.0146(5) Uani 1 1 d . . . . .
H6 H 0.588362 1.033696 0.656514 0.018 Uiso 1 1 calc R U . . .
C16 C 0.54129(16) 0.9099(2) 0.77992(11) 0.0141(5) Uani 1 1 d . . . . .
H16A H 0.589410 0.960777 0.781286 0.017 Uiso 1 1 calc R U . . .
H16B H 0.492507 0.954670 0.787267 0.017 Uiso 1 1 calc R U . . .
C32 C 0.39849(16) 0.5003(2) 0.74016(12) 0.0166(5) Uani 1 1 d . . . . .
H32A H 0.367247 0.561677 0.757474 0.020 Uiso 1 1 calc R U . . .
H32B H 0.375839 0.430155 0.755394 0.020 Uiso 1 1 calc R U . . .
C11 C 0.27109(16) 1.0023(2) 0.44327(11) 0.0158(5) Uani 1 1 d . . . . .
H11A H 0.286491 1.075751 0.426800 0.019 Uiso 1 1 calc R U . . .
H11B H 0.313524 0.948348 0.433666 0.019 Uiso 1 1 calc R U . . .
C24 C 0.11092(16) 0.4974(2) 0.59195(12) 0.0151(5) Uani 1 1 d . . . . .
H24 H 0.051582 0.494783 0.578017 0.018 Uiso 1 1 calc R U . . .
C36 C 0.27050(16) 0.5349(2) 0.36442(12) 0.0151(5) Uani 1 1 d . . . . .
C17 C 0.52076(15) 0.85576(19) 0.70606(11) 0.0120(4) Uani 1 1 d . . . . .
H17 H 0.477371 0.797553 0.707801 0.014 Uiso 1 1 calc R U . . .
C8 C 0.41548(16) 1.0984(2) 0.54875(12) 0.0159(5) Uani 1 1 d . . . . .
H8 H 0.393673 1.152146 0.514082 0.019 Uiso 1 1 calc R U . . .
C13 C 0.22057(16) 1.10353(19) 0.54413(11) 0.0143(5) Uani 1 1 d . . . . .
H13A H 0.247679 1.174348 0.535570 0.017 Uiso 1 1 calc R U . . .
H13B H 0.164268 1.101890 0.513488 0.017 Uiso 1 1 calc R U . . .
C18 C 0.59708(16) 0.7989(2) 0.68510(12) 0.0159(5) Uani 1 1 d . . . . .
H18A H 0.638008 0.856025 0.676998 0.019 Uiso 1 1 calc R U . . .
H18B H 0.624536 0.751553 0.724771 0.019 Uiso 1 1 calc R U . . .
C29 C 0.06683(17) 0.7332(2) 0.52672(12) 0.0179(5) Uani 1 1 d . . . . .
H29A H 0.113590 0.726733 0.500382 0.022 Uiso 1 1 calc R U . . .
H29B H 0.023641 0.678151 0.506809 0.022 Uiso 1 1 calc R U . . .
C23 C 0.15676(17) 0.4008(2) 0.59433(12) 0.0177(5) Uani 1 1 d . . . . .
H23 H 0.128616 0.332652 0.581961 0.021 Uiso 1 1 calc R U . . .
C34 C 0.42976(16) 0.4138(2) 0.62678(12) 0.0153(5) Uani 1 1 d . . . . .
H34A H 0.410570 0.340555 0.640395 0.018 Uiso 1 1 calc R U . . .
H34B H 0.490178 0.420561 0.647546 0.018 Uiso 1 1 calc R U . . .
C37 C 0.26857(17) 0.4861(2) 0.29810(12) 0.0198(5) Uani 1 1 d . . . . .
H37 H 0.294464 0.522654 0.264018 0.024 Uiso 1 1 calc R U . . .
C38 C 0.22918(17) 0.3847(2) 0.28141(13) 0.0227(6) Uani 1 1 d . . . . .
H38 H 0.228047 0.352612 0.236088 0.027 Uiso 1 1 calc R U . . .
C7 C 0.49823(16) 1.1063(2) 0.58317(12) 0.0175(5) Uani 1 1 d . . . . .
H7 H 0.532375 1.165302 0.572320 0.021 Uiso 1 1 calc R U . . .
C33 C 0.38166(15) 0.50362(19) 0.65846(11) 0.0131(5) Uani 1 1 d . . . . .
H33 H 0.402324 0.576631 0.644226 0.016 Uiso 1 1 calc R U . . .
C19 C 0.57403(18) 0.7283(2) 0.61866(13) 0.0191(5) Uani 1 1 d . . . . .
H19A H 0.541566 0.772787 0.580485 0.029 Uiso 1 1 calc R U . . .
H19B H 0.540338 0.664940 0.628597 0.029 Uiso 1 1 calc R U . . .
H19C H 0.625371 0.701726 0.604148 0.029 Uiso 1 1 calc R U . . .
C35 C 0.41910(18) 0.4188(2) 0.54600(12) 0.0198(5) Uani 1 1 d . . . . .
H35A H 0.362098 0.395632 0.524612 0.030 Uiso 1 1 calc R U . . .
H35B H 0.459841 0.369300 0.530278 0.030 Uiso 1 1 calc R U . . .
H35C H 0.428551 0.494738 0.531389 0.030 Uiso 1 1 calc R U . . .
C26 C 0.06219(19) 0.6826(2) 0.72774(13) 0.0227(6) Uani 1 1 d . . . . .
H26A H 0.095063 0.614152 0.735445 0.034 Uiso 1 1 calc R U . . .
H26B H 0.014710 0.677971 0.752577 0.034 Uiso 1 1 calc R U . . .
H26C H 0.097811 0.745503 0.746045 0.034 Uiso 1 1 calc R U . . .
C40 C 0.19321(17) 0.3785(2) 0.39711(14) 0.0220(5) Uani 1 1 d . . . . .
H40 H 0.167729 0.341362 0.431217 0.026 Uiso 1 1 calc R U . . .
C12 C 0.18537(17) 0.9692(3) 0.40142(12) 0.0243(6) Uani 1 1 d . . . . .
H12A H 0.188089 0.964165 0.350984 0.036 Uiso 1 1 calc R U . . .
H12B H 0.143707 1.024996 0.408187 0.036 Uiso 1 1 calc R U . . .
H12C H 0.169187 0.897290 0.418176 0.036 Uiso 1 1 calc R U . . .
C27 C 0.02959(17) 0.6982(2) 0.64885(13) 0.0186(5) Uani 1 1 d . . . . .
H27A H -0.004183 0.766851 0.641646 0.022 Uiso 1 1 calc R U . . .
H27B H -0.007918 0.635592 0.631199 0.022 Uiso 1 1 calc R U . . .
C14 C 0.21105(18) 1.0980(2) 0.62124(12) 0.0205(5) Uani 1 1 d . . . . .
H14A H 0.186868 1.026428 0.630535 0.031 Uiso 1 1 calc R U . . .
H14B H 0.173928 1.157651 0.631074 0.031 Uiso 1 1 calc R U . . .
H14C H 0.266227 1.106367 0.651851 0.031 Uiso 1 1 calc R U . . .
C39 C 0.19176(18) 0.3306(2) 0.33073(15) 0.0248(6) Uani 1 1 d . . . . .
H39 H 0.165152 0.261157 0.319566 0.030 Uiso 1 1 calc R U . . .
C31 C 0.49024(18) 0.5094(2) 0.77513(13) 0.0272(6) Uani 1 1 d . . . . .
H31A H 0.515031 0.574707 0.756893 0.041 Uiso 1 1 calc R U . . .
H31B H 0.520290 0.442948 0.764570 0.041 Uiso 1 1 calc R U . . .
H31C H 0.494639 0.516346 0.826521 0.041 Uiso 1 1 calc R U . . .
C15 C 0.56255(18) 0.8272(2) 0.84059(12) 0.0228(6) Uani 1 1 d . . . . .
H15A H 0.612833 0.785436 0.835372 0.034 Uiso 1 1 calc R U . . .
H15B H 0.515432 0.776073 0.839542 0.034 Uiso 1 1 calc R U . . .
H15C H 0.573031 0.866974 0.885835 0.034 Uiso 1 1 calc R U . . .
C30 C 0.02885(19) 0.8491(2) 0.51485(14) 0.0271(6) Uani 1 1 d . . . . .
H30A H 0.009259 0.861282 0.464023 0.041 Uiso 1 1 calc R U . . .
H30B H 0.071523 0.904393 0.533294 0.041 Uiso 1 1 calc R U . . .
H30C H -0.018563 0.855721 0.539615 0.041 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
Au1 Se1 2.3927(2) . ?
Au1 C1 2.001(2) . ?
Se1 C36 1.918(2) . ?
N1 C1 1.357(3) . ?
N1 C2 1.395(3) . ?
N1 C20 1.443(3) . ?
N2 C1 1.358(3) . ?
N2 C3 1.391(3) . ?
N2 C4 1.442(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.344(3) . ?
C5 C4 1.401(3) . ?
C5 C6 1.394(3) . ?
C5 C17 1.525(3) . ?
C10 H10 1.0000 . ?
C10 C9 1.521(3) . ?
C10 C11 1.545(3) . ?
C10 C13 1.535(3) . ?
C2 H2 0.9500 . ?
C4 C9 1.401(3) . ?
C9 C8 1.397(3) . ?
C21 C22 1.397(3) . ?
C21 C20 1.401(3) . ?
C21 C33 1.525(3) . ?
C25 C28 1.518(3) . ?
C25 C20 1.400(3) . ?
C25 C24 1.398(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.535(3) . ?
C28 C27 1.542(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(4) . ?
C41 H41 0.9500 . ?
C41 C36 1.389(4) . ?
C41 C40 1.396(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.541(3) . ?
C16 C15 1.525(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.543(3) . ?
C32 C31 1.518(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.524(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.380(4) . ?
C36 C37 1.399(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.534(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.384(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.519(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.523(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.530(4) . ?
C23 H23 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.528(3) . ?
C34 C35 1.530(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(4) . ?
C7 H7 0.9500 . ?
C33 H33 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.521(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.397(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C39 H39 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C1 Au1 Se1 177.12(6) . . ?
C36 Se1 Au1 105.06(7) . . ?
C1 N1 C2 111.23(19) . . ?
C1 N1 C20 123.89(18) . . ?
C2 N1 C20 124.80(19) . . ?
C1 N2 C3 111.08(18) . . ?
C1 N2 C4 125.62(18) . . ?
C3 N2 C4 122.98(18) . . ?
N1 C1 Au1 125.76(16) . . ?
N1 C1 N2 104.30(18) . . ?
N2 C1 Au1 129.75(16) . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 106.93(18) . . ?
C2 C3 H3 126.5 . . ?
C4 C5 C17 122.9(2) . . ?
C6 C5 C4 117.1(2) . . ?
C6 C5 C17 120.0(2) . . ?
C9 C10 H10 107.7 . . ?
C9 C10 C11 110.29(19) . . ?
C9 C10 C13 111.33(18) . . ?
C11 C10 H10 107.7 . . ?
C13 C10 H10 107.7 . . ?
C13 C10 C11 111.92(18) . . ?
N1 C2 H2 126.8 . . ?
C3 C2 N1 106.46(19) . . ?
C3 C2 H2 126.8 . . ?
C5 C4 N2 117.15(19) . . ?
C9 C4 N2 119.5(2) . . ?
C9 C4 C5 123.3(2) . . ?
C4 C9 C10 123.7(2) . . ?
C8 C9 C10 119.5(2) . . ?
C8 C9 C4 116.8(2) . . ?
C22 C21 C20 116.6(2) . . ?
C22 C21 C33 121.7(2) . . ?
C20 C21 C33 121.6(2) . . ?
C20 C25 C28 122.6(2) . . ?
C24 C25 C28 120.6(2) . . ?
C24 C25 C20 116.8(2) . . ?
C25 C28 H28 107.6 . . ?
C25 C28 C29 109.48(19) . . ?
C25 C28 C27 111.54(19) . . ?
C29 C28 H28 107.6 . . ?
C29 C28 C27 112.9(2) . . ?
C27 C28 H28 107.6 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C20 N1 118.5(2) . . ?
C25 C20 N1 117.5(2) . . ?
C25 C20 C21 124.0(2) . . ?
C36 C41 H41 119.8 . . ?
C36 C41 C40 120.3(2) . . ?
C40 C41 H41 119.8 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C15 C16 C17 113.8(2) . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C31 C32 H32A 108.5 . . ?
C31 C32 H32B 108.5 . . ?
C31 C32 C33 114.9(2) . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C10 112.7(2) . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 121.0(2) . . ?
C23 C24 H24 119.5 . . ?
C41 C36 Se1 124.09(17) . . ?
C41 C36 C37 118.9(2) . . ?
C37 C36 Se1 117.02(19) . . ?
C5 C17 C16 110.06(18) . . ?
C5 C17 H17 107.5 . . ?
C5 C17 C18 111.37(19) . . ?
C16 C17 H17 107.5 . . ?
C18 C17 C16 112.68(19) . . ?
C18 C17 H17 107.5 . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.4(2) . . ?
C7 C8 H8 119.3 . . ?
C10 C13 H13A 109.2 . . ?
C10 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 C10 112.03(18) . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 C17 112.8(2) . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 C28 113.9(2) . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
H34A C34 H34B 107.7 . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
C33 C34 C35 113.98(19) . . ?
C35 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7 120.0 . . ?
C21 C33 C32 108.03(19) . . ?
C21 C33 C34 114.42(19) . . ?
C21 C33 H33 107.2 . . ?
C32 C33 H33 107.2 . . ?
C34 C33 C32 112.35(19) . . ?
C34 C33 H33 107.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.2(3) . . ?
C39 C40 H40 119.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C26 C27 C28 113.4(2) . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C38 C39 C40 119.7(2) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
Se1 C36 C37 C38 -179.98(19) . . . . ?
N2 C3 C2 N1 -0.1(3) . . . . ?
N2 C4 C9 C10 -5.6(3) . . . . ?
N2 C4 C9 C8 174.46(19) . . . . ?
C1 N1 C2 C3 -0.1(3) . . . . ?
C1 N1 C20 C21 79.2(3) . . . . ?
C1 N1 C20 C25 -100.3(3) . . . . ?
C1 N2 C3 C2 0.2(3) . . . . ?
C1 N2 C4 C5 -105.9(2) . . . . ?
C1 N2 C4 C9 77.2(3) . . . . ?
C3 N2 C1 Au1 174.97(16) . . . . ?
C3 N2 C1 N1 -0.2(2) . . . . ?
C3 N2 C4 C5 67.0(3) . . . . ?
C3 N2 C4 C9 -110.0(2) . . . . ?
C5 C4 C9 C10 177.7(2) . . . . ?
C5 C4 C9 C8 -2.3(3) . . . . ?
C5 C6 C7 C8 -0.6(4) . . . . ?
C5 C17 C18 C19 -66.0(3) . . . . ?
C10 C9 C8 C7 -179.2(2) . . . . ?
C2 N1 C1 Au1 -175.27(16) . . . . ?
C2 N1 C1 N2 0.2(2) . . . . ?
C2 N1 C20 C21 -104.2(3) . . . . ?
C2 N1 C20 C25 76.4(3) . . . . ?
C4 N2 C1 Au1 -11.5(3) . . . . ?
C4 N2 C1 N1 173.3(2) . . . . ?
C4 N2 C3 C2 -173.6(2) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C4 C5 C17 C16 -111.6(2) . . . . ?
C4 C5 C17 C18 122.7(2) . . . . ?
C4 C9 C8 C7 0.8(3) . . . . ?
C9 C10 C11 C12 166.5(2) . . . . ?
C9 C10 C13 C14 -65.1(3) . . . . ?
C9 C8 C7 C6 0.6(4) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C25 C28 C29 C30 -169.2(2) . . . . ?
C25 C28 C27 C26 62.4(3) . . . . ?
C25 C24 C23 C22 0.1(4) . . . . ?
C28 C25 C20 N1 1.4(3) . . . . ?
C28 C25 C20 C21 -178.0(2) . . . . ?
C28 C25 C24 C23 178.2(2) . . . . ?
C22 C21 C20 N1 -179.76(19) . . . . ?
C22 C21 C20 C25 -0.4(3) . . . . ?
C22 C21 C33 C32 -93.5(2) . . . . ?
C22 C21 C33 C34 32.4(3) . . . . ?
C20 N1 C1 Au1 1.8(3) . . . . ?
C20 N1 C1 N2 177.2(2) . . . . ?
C20 N1 C2 C3 -177.1(2) . . . . ?
C20 C21 C22 C23 0.8(3) . . . . ?
C20 C21 C33 C32 82.3(2) . . . . ?
C20 C21 C33 C34 -151.8(2) . . . . ?
C20 C25 C28 C29 107.6(2) . . . . ?
C20 C25 C28 C27 -126.7(2) . . . . ?
C20 C25 C24 C23 0.3(3) . . . . ?
C41 C36 C37 C38 -0.4(4) . . . . ?
C41 C40 C39 C38 0.3(4) . . . . ?
C6 C5 C4 N2 -174.51(19) . . . . ?
C6 C5 C4 C9 2.3(3) . . . . ?
C6 C5 C17 C16 67.9(3) . . . . ?
C6 C5 C17 C18 -57.8(3) . . . . ?
C16 C17 C18 C19 169.8(2) . . . . ?
C11 C10 C9 C4 -123.5(2) . . . . ?
C11 C10 C9 C8 56.5(3) . . . . ?
C11 C10 C13 C14 170.9(2) . . . . ?
C24 C25 C28 C29 -70.2(3) . . . . ?
C24 C25 C28 C27 55.5(3) . . . . ?
C24 C25 C20 N1 179.24(19) . . . . ?
C24 C25 C20 C21 -0.1(3) . . . . ?
C36 C41 C40 C39 -1.0(4) . . . . ?
C36 C37 C38 C39 -0.4(4) . . . . ?
C17 C5 C4 N2 5.1(3) . . . . ?
C17 C5 C4 C9 -178.1(2) . . . . ?
C17 C5 C6 C7 179.6(2) . . . . ?
C13 C10 C9 C4 111.7(2) . . . . ?
C13 C10 C9 C8 -68.3(3) . . . . ?
C13 C10 C11 C12 -68.9(3) . . . . ?
C29 C28 C27 C26 -173.9(2) . . . . ?
C37 C38 C39 C40 0.4(4) . . . . ?
C33 C21 C22 C23 176.8(2) . . . . ?
C33 C21 C20 N1 4.2(3) . . . . ?
C33 C21 C20 C25 -176.40(19) . . . . ?
C35 C34 C33 C21 60.0(3) . . . . ?
C35 C34 C33 C32 -176.4(2) . . . . ?
C40 C41 C36 Se1 -179.38(19) . . . . ?
C40 C41 C36 C37 1.0(4) . . . . ?
C27 C28 C29 C30 65.9(3) . . . . ?
C31 C32 C33 C21 -176.4(2) . . . . ?
C31 C32 C33 C34 56.4(3) . . . . ?
C15 C16 C17 C5 167.9(2) . . . . ?
C15 C16 C17 C18 -67.2(3) . . . . ?

_olex2_date_sample_data_collection 2023-08-11
_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 2.461
_oxdiff_exptl_absorpt_empirical_full_min 0.435
####################################################################### 
# 
# 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_ipr-au_se-ph
_database_code_depnum_ccdc_archive 'CCDC 2379977'
loop_
_audit_author_name
_audit_author_address
'Subhrajyoti Bhandary'
;Ghent University
Belgium
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2025-08-04 downloaded from the CCDC.
;
_audit_creation_date             2023-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H45 Au N2 Se'
_chemical_formula_sum            'C43 H45 Au N2 Se'
_chemical_formula_weight         865.73
_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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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                   8.7144(2)
_cell_length_b                   20.8566(4)
_cell_length_c                   20.6486(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.971(2)
_cell_angle_gamma                90
_cell_volume                     3716.68(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11549
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.5560
_cell_measurement_theta_min      2.9760
_shelx_estimated_absorpt_T_max   0.720
_shelx_estimated_absorpt_T_min   0.248
_exptl_absorpt_coefficient_mu    8.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
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    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21671
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.738
_diffrn_reflns_theta_min         3.026
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  32.00   1.00    1.00    --  -41.16  57.00  30.00  101
  2  ω   -116.00 -17.00   1.00    1.00    --  -41.16 -37.00-120.00   99
  3  ω     27.00  95.00   1.00    1.00    --   41.16-125.00-180.00   68
  4  ω     35.00 112.00   1.00    1.00    --  106.28-125.00 -60.00   77
  5  ω     35.00 112.00   1.00    1.00    --  106.28-125.00 120.00   77
  6  ω    103.00 178.00   1.00    1.00    --  106.28  77.00 -90.00   75
  7  ω     35.00 112.00   1.00    1.00    --  106.28-125.00 -30.00   77
  8  ω     35.00 112.00   1.00    1.00    --  106.28-125.00 -30.00   77
  9  ω     78.00 178.00   1.00    1.00    --  106.28  30.00-180.00  100
 10  ω     80.00 178.00   1.00    1.00    --  106.28  45.00  30.00   98
 11  ω     34.00 128.00   1.00    1.00    --  106.28 -61.00  60.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0409909000
_diffrn_orient_matrix_UB_12      -0.0584455000
_diffrn_orient_matrix_UB_13      0.0446623000
_diffrn_orient_matrix_UB_21      0.0602867000
_diffrn_orient_matrix_UB_22      0.0450526000
_diffrn_orient_matrix_UB_23      0.0570405000
_diffrn_orient_matrix_UB_31      -0.1630063000
_diffrn_orient_matrix_UB_32      0.0019358000
_diffrn_orient_matrix_UB_33      0.0207873000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6352
_reflns_number_total             7354
_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 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         7354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0677
_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:
 C23(H23), C32(H32), C35(H35), C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C43(H43), C11(H11), C16(H16), C28(H28), C30(H30), C40(H40), C5(H5),
 C29(H29), C13(H13), C12(H12), C41(H41), C18(H18), C42(H42), C17(H17), C6(H6),
 C7(H7)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C24(H24A,H24B,H24C), C37(H37A,H37B,
 H37C), C36(H36A,H36B,H36C), C25(H25A,H25B,H25C), C22(H22A,H22B,H22C), C21(H21A,
 H21B,H21C)
;
_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 0.62622(2) 0.53030(2) 0.70957(2) 0.01733(5) Uani 1 1 d . . . . .
Se1 Se 0.81057(4) 0.44454(2) 0.72026(2) 0.02335(9) Uani 1 1 d . . . . .
N1 N 0.3939(3) 0.62797(15) 0.64365(14) 0.0185(6) Uani 1 1 d . . . . .
N2 N 0.4446(3) 0.64263(14) 0.74907(14) 0.0176(6) Uani 1 1 d . . . . .
C1 C 0.4755(4) 0.60429(17) 0.69904(17) 0.0183(7) Uani 1 1 d . . . . .
C3 C 0.3471(4) 0.69182(17) 0.72446(18) 0.0186(7) Uani 1 1 d . . . . .
C4 C 0.2640(4) 0.74825(18) 0.74365(19) 0.0212(8) Uani 1 1 d . . . . .
C38 C 0.8631(4) 0.43238(18) 0.81248(18) 0.0214(7) Uani 1 1 d . . . . .
C10 C 0.2062(4) 0.73061(18) 0.62873(19) 0.0204(7) Uani 1 1 d . . . . .
C9 C 0.1794(4) 0.76927(18) 0.68293(19) 0.0219(8) Uani 1 1 d . . . . .
C2 C 0.3154(4) 0.68220(18) 0.65870(18) 0.0186(7) Uani 1 1 d . . . . .
C15 C 0.4356(4) 0.59858(18) 0.85823(19) 0.0228(8) Uani 1 1 d . . . . .
C39 C 0.8006(4) 0.46826(18) 0.85925(19) 0.0235(8) Uani 1 1 d . . . . .
H39 H 0.725311 0.500289 0.845918 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2755(4) 0.5706(2) 0.8358(2) 0.0292(9) Uani 1 1 d . . . . .
H23 H 0.225620 0.596861 0.798139 0.035 Uiso 1 1 calc R U . . .
C43 C 0.9732(4) 0.3858(2) 0.8335(2) 0.0285(8) Uani 1 1 d . . . . .
H43 H 1.016523 0.360812 0.802078 0.034 Uiso 1 1 calc R U . . .
C27 C 0.4706(4) 0.63531(19) 0.53518(19) 0.0238(8) Uani 1 1 d . . . . .
C26 C 0.3881(4) 0.60240(18) 0.57844(18) 0.0209(7) Uani 1 1 d . . . . .
C8 C 0.0783(4) 0.82123(19) 0.6777(2) 0.0266(8) Uani 1 1 d . . . . .
C11 C 0.1303(4) 0.74469(19) 0.5678(2) 0.0250(8) Uani 1 1 d . . . . .
H11 H 0.146649 0.719931 0.530798 0.030 Uiso 1 1 calc R U . . .
C31 C 0.2957(4) 0.54857(19) 0.56086(19) 0.0238(8) Uani 1 1 d . . . . .
C14 C 0.5152(4) 0.63334(17) 0.81571(17) 0.0185(7) Uani 1 1 d . . . . .
C16 C 0.5114(5) 0.5883(2) 0.92158(19) 0.0309(9) Uani 1 1 d . . . . .
H16 H 0.461508 0.564700 0.952003 0.037 Uiso 1 1 calc R U . . .
C28 C 0.4567(5) 0.6119(2) 0.47122(19) 0.0314(9) Uani 1 1 d . . . . .
H28 H 0.508901 0.633134 0.439925 0.038 Uiso 1 1 calc R U . . .
C30 C 0.2898(5) 0.5272(2) 0.4971(2) 0.0321(9) Uani 1 1 d . . . . .
H30 H 0.230161 0.490255 0.483496 0.039 Uiso 1 1 calc R U . . .
C40 C 0.8479(4) 0.45741(19) 0.9254(2) 0.0260(8) Uani 1 1 d . . . . .
H40 H 0.803953 0.482003 0.956914 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2484(4) 0.78107(19) 0.7995(2) 0.0271(8) Uani 1 1 d . . . . .
H5 H 0.304381 0.768684 0.840375 0.033 Uiso 1 1 calc R U . . .
C29 C 0.3684(5) 0.5583(2) 0.4528(2) 0.0359(10) Uani 1 1 d . . . . .
H29 H 0.361674 0.542749 0.409304 0.043 Uiso 1 1 calc R U . . .
C13 C 0.0002(4) 0.8345(2) 0.6136(2) 0.0314(9) Uani 1 1 d . . . . .
H13 H -0.070477 0.869336 0.607019 0.038 Uiso 1 1 calc R U . . .
C12 C 0.0265(4) 0.7973(2) 0.5618(2) 0.0290(9) Uani 1 1 d . . . . .
H12 H -0.027278 0.807190 0.519736 0.035 Uiso 1 1 calc R U . . .
C41 C 0.9575(4) 0.4115(2) 0.9459(2) 0.0312(9) Uani 1 1 d . . . . .
H41 H 0.989543 0.404637 0.991204 0.037 Uiso 1 1 calc R U . . .
C32 C 0.2016(4) 0.51681(19) 0.6093(2) 0.0275(9) Uani 1 1 d . . . . .
H32 H 0.270316 0.512800 0.652130 0.033 Uiso 1 1 calc R U . . .
C19 C 0.6634(4) 0.65896(19) 0.8335(2) 0.0265(8) Uani 1 1 d . . . . .
C33 C 0.0621(5) 0.5580(2) 0.6204(2) 0.0343(10) Uani 1 1 d . . . . .
H33A H -0.004877 0.564362 0.578722 0.051 Uiso 1 1 calc R U . . .
H33B H 0.098349 0.599666 0.638371 0.051 Uiso 1 1 calc R U . . .
H33C H 0.003632 0.536273 0.651256 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7334(5) 0.6473(2) 0.8974(2) 0.0316(9) Uani 1 1 d . . . . .
H18 H 0.834198 0.663719 0.911470 0.038 Uiso 1 1 calc R U . . .
C42 C 1.0208(5) 0.3755(2) 0.8996(2) 0.0342(10) Uani 1 1 d . . . . .
H42 H 1.096531 0.343678 0.913181 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6593(5) 0.6126(2) 0.9402(2) 0.0345(10) Uani 1 1 d . . . . .
H17 H 0.710010 0.605027 0.983317 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1456(4) 0.8344(2) 0.7947(2) 0.0330(10) Uani 1 1 d . . . . .
H6 H 0.133864 0.857406 0.833427 0.040 Uiso 1 1 calc R U . . .
C7 C 0.0624(4) 0.8541(2) 0.7365(2) 0.0326(10) Uani 1 1 d . . . . .
H7 H -0.005734 0.889709 0.735795 0.039 Uiso 1 1 calc R U . . .
C34 C 0.1462(5) 0.4498(2) 0.5880(2) 0.0365(10) Uani 1 1 d . . . . .
H34A H 0.101895 0.428929 0.623717 0.055 Uiso 1 1 calc R U . . .
H34B H 0.233988 0.424532 0.577235 0.055 Uiso 1 1 calc R U . . .
H34C H 0.067135 0.452893 0.549504 0.055 Uiso 1 1 calc R U . . .
C35 C 0.5766(4) 0.6915(2) 0.5569(2) 0.0282(9) Uani 1 1 d . . . . .
H35 H 0.532321 0.714272 0.592723 0.034 Uiso 1 1 calc R U . . .
C20 C 0.7425(5) 0.6996(2) 0.7872(3) 0.0383(11) Uani 1 1 d . . . . .
H20 H 0.678001 0.697231 0.743229 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2885(5) 0.5017(3) 0.8120(3) 0.0431(11) Uani 1 1 d . . . . .
H24A H 0.332098 0.474473 0.848645 0.065 Uiso 1 1 calc R U . . .
H24B H 0.356341 0.500533 0.777875 0.065 Uiso 1 1 calc R U . . .
H24C H 0.185445 0.485843 0.794042 0.065 Uiso 1 1 calc R U . . .
C37 C 0.7377(4) 0.6666(2) 0.5854(2) 0.0378(11) Uani 1 1 d . . . . .
H37A H 0.727538 0.636037 0.620625 0.057 Uiso 1 1 calc R U . . .
H37B H 0.802854 0.702618 0.602827 0.057 Uiso 1 1 calc R U . . .
H37C H 0.785352 0.645170 0.550949 0.057 Uiso 1 1 calc R U . . .
C36 C 0.5911(5) 0.7402(2) 0.5031(2) 0.0418(11) Uani 1 1 d . . . . .
H36A H 0.650086 0.721323 0.470818 0.063 Uiso 1 1 calc R U . . .
H36B H 0.644894 0.778448 0.522213 0.063 Uiso 1 1 calc R U . . .
H36C H 0.487504 0.752145 0.481798 0.063 Uiso 1 1 calc R U . . .
C25 C 0.1716(5) 0.5735(3) 0.8898(2) 0.0411(11) Uani 1 1 d . . . . .
H25A H 0.066034 0.560680 0.871882 0.062 Uiso 1 1 calc R U . . .
H25B H 0.170365 0.617376 0.906725 0.062 Uiso 1 1 calc R U . . .
H25C H 0.211938 0.544330 0.925313 0.062 Uiso 1 1 calc R U . . .
C22 C 0.9036(5) 0.6749(3) 0.7793(3) 0.0433(12) Uani 1 1 d . . . . .
H22A H 0.970913 0.677637 0.821398 0.065 Uiso 1 1 calc R U . . .
H22B H 0.947021 0.701032 0.746866 0.065 Uiso 1 1 calc R U . . .
H22C H 0.896365 0.630159 0.764728 0.065 Uiso 1 1 calc R U . . .
C21 C 0.7476(6) 0.7696(2) 0.8084(4) 0.0658(19) Uani 1 1 d . . . . .
H21A H 0.642278 0.784547 0.811553 0.099 Uiso 1 1 calc R U . . .
H21B H 0.792216 0.795628 0.776121 0.099 Uiso 1 1 calc R U . . .
H21C H 0.811623 0.773770 0.851105 0.099 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
Au1 Se1 2.3938(4) . ?
Au1 C1 2.018(3) . ?
Se1 C38 1.913(4) . ?
N1 C1 1.354(4) . ?
N1 C2 1.379(5) . ?
N1 C26 1.443(5) . ?
N2 C1 1.362(4) . ?
N2 C3 1.383(4) . ?
N2 C14 1.440(4) . ?
C3 C4 1.465(5) . ?
C3 C2 1.363(5) . ?
C4 C9 1.432(5) . ?
C4 C5 1.364(5) . ?
C38 C39 1.391(5) . ?
C38 C43 1.391(5) . ?
C10 C9 1.425(5) . ?
C10 C2 1.464(5) . ?
C10 C11 1.369(5) . ?
C9 C8 1.391(5) . ?
C15 C23 1.524(5) . ?
C15 C14 1.395(5) . ?
C15 C16 1.398(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(5) . ?
C23 H23 1.0000 . ?
C23 C24 1.529(7) . ?
C23 C25 1.531(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.387(6) . ?
C27 C26 1.401(5) . ?
C27 C28 1.398(5) . ?
C27 C35 1.521(6) . ?
C26 C31 1.400(5) . ?
C8 C13 1.429(6) . ?
C8 C7 1.418(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.416(5) . ?
C31 C30 1.385(5) . ?
C31 C32 1.529(5) . ?
C14 C19 1.399(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.377(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.422(6) . ?
C29 H29 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.367(6) . ?
C12 H12 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.390(6) . ?
C32 H32 1.0000 . ?
C32 C33 1.531(5) . ?
C32 C34 1.523(6) . ?
C19 C18 1.396(6) . ?
C19 C20 1.514(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.372(6) . ?
C42 H42 0.9500 . ?
C17 H17 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.378(6) . ?
C7 H7 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C37 1.536(5) . ?
C35 C36 1.522(6) . ?
C20 H20 1.0000 . ?
C20 C22 1.524(6) . ?
C20 C21 1.524(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
C1 Au1 Se1 178.14(10) . . ?
C38 Se1 Au1 104.82(11) . . ?
C1 N1 C2 109.1(3) . . ?
C1 N1 C26 126.8(3) . . ?
C2 N1 C26 124.0(3) . . ?
C1 N2 C3 109.4(3) . . ?
C1 N2 C14 122.8(3) . . ?
C3 N2 C14 127.6(3) . . ?
N1 C1 Au1 128.9(3) . . ?
N1 C1 N2 106.9(3) . . ?
N2 C1 Au1 124.1(3) . . ?
N2 C3 C4 143.0(3) . . ?
C2 C3 N2 106.6(3) . . ?
C2 C3 C4 110.4(3) . . ?
C9 C4 C3 102.9(3) . . ?
C5 C4 C3 138.0(4) . . ?
C5 C4 C9 119.1(3) . . ?
C39 C38 Se1 123.9(3) . . ?
C39 C38 C43 118.6(4) . . ?
C43 C38 Se1 117.5(3) . . ?
C9 C10 C2 103.1(3) . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 C2 137.7(4) . . ?
C10 C9 C4 113.2(3) . . ?
C8 C9 C4 123.4(4) . . ?
C8 C9 C10 123.4(4) . . ?
N1 C2 C10 141.6(3) . . ?
C3 C2 N1 107.9(3) . . ?
C3 C2 C10 110.5(3) . . ?
C14 C15 C23 121.5(3) . . ?
C14 C15 C16 117.2(3) . . ?
C16 C15 C23 121.3(4) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C15 C23 H23 107.9 . . ?
C15 C23 C24 110.6(3) . . ?
C15 C23 C25 111.9(4) . . ?
C24 C23 H23 107.9 . . ?
C24 C23 C25 110.4(4) . . ?
C25 C23 H23 107.9 . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 120.9(4) . . ?
C42 C43 H43 119.5 . . ?
C26 C27 C35 122.3(3) . . ?
C28 C27 C26 116.5(4) . . ?
C28 C27 C35 121.2(4) . . ?
C27 C26 N1 117.4(3) . . ?
C31 C26 N1 118.9(3) . . ?
C31 C26 C27 123.7(4) . . ?
C9 C8 C13 116.0(4) . . ?
C9 C8 C7 116.5(4) . . ?
C7 C8 C13 127.5(4) . . ?
C10 C11 H11 121.0 . . ?
C10 C11 C12 118.0(4) . . ?
C12 C11 H11 121.0 . . ?
C26 C31 C32 121.3(3) . . ?
C30 C31 C26 116.6(4) . . ?
C30 C31 C32 122.1(4) . . ?
C15 C14 N2 119.2(3) . . ?
C15 C14 C19 123.7(3) . . ?
C19 C14 N2 117.1(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C31 C30 H30 119.2 . . ?
C29 C30 C31 121.5(4) . . ?
C29 C30 H30 119.2 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 120.9(4) . . ?
C41 C40 H40 119.5 . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 118.0(4) . . ?
C6 C5 H5 121.0 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C11 C12 H12 118.5 . . ?
C13 C12 C11 123.0(4) . . ?
C13 C12 H12 118.5 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.3(4) . . ?
C42 C41 H41 120.3 . . ?
C31 C32 H32 107.8 . . ?
C31 C32 C33 111.3(3) . . ?
C33 C32 H32 107.8 . . ?
C34 C32 C31 112.7(4) . . ?
C34 C32 H32 107.8 . . ?
C34 C32 C33 109.3(3) . . ?
C14 C19 C20 122.2(4) . . ?
C18 C19 C14 116.6(4) . . ?
C18 C19 C20 121.1(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.2(4) . . ?
C17 C18 H18 119.4 . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C5 C6 H6 118.5 . . ?
C7 C6 C5 123.0(4) . . ?
C7 C6 H6 118.5 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7 120.0 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C35 H35 107.6 . . ?
C27 C35 C37 109.7(3) . . ?
C27 C35 C36 114.0(4) . . ?
C37 C35 H35 107.6 . . ?
C36 C35 H35 107.6 . . ?
C36 C35 C37 110.0(3) . . ?
C19 C20 H20 107.3 . . ?
C19 C20 C22 112.6(4) . . ?
C19 C20 C21 110.6(4) . . ?
C22 C20 H20 107.3 . . ?
C22 C20 C21 111.3(4) . . ?
C21 C20 H20 107.3 . . ?
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 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 . . ?
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 . . ?
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 . . ?

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
Se1 C38 C39 C40 -178.4(3) . . . . ?
Se1 C38 C43 C42 178.1(3) . . . . ?
N1 C26 C31 C30 177.8(3) . . . . ?
N1 C26 C31 C32 0.0(5) . . . . ?
N2 C3 C4 C9 -176.3(4) . . . . ?
N2 C3 C4 C5 2.5(8) . . . . ?
N2 C3 C2 N1 -0.4(4) . . . . ?
N2 C3 C2 C10 177.3(3) . . . . ?
N2 C14 C19 C18 -177.3(3) . . . . ?
N2 C14 C19 C20 5.0(5) . . . . ?
C1 N1 C2 C3 -0.8(4) . . . . ?
C1 N1 C2 C10 -177.4(4) . . . . ?
C1 N1 C26 C27 -105.1(4) . . . . ?
C1 N1 C26 C31 77.9(4) . . . . ?
C1 N2 C3 C4 179.0(4) . . . . ?
C1 N2 C3 C2 1.5(4) . . . . ?
C1 N2 C14 C15 -95.9(4) . . . . ?
C1 N2 C14 C19 82.6(4) . . . . ?
C3 N2 C1 Au1 174.8(2) . . . . ?
C3 N2 C1 N1 -2.0(4) . . . . ?
C3 N2 C14 C15 88.8(4) . . . . ?
C3 N2 C14 C19 -92.7(4) . . . . ?
C3 C4 C9 C10 -0.7(4) . . . . ?
C3 C4 C9 C8 177.8(3) . . . . ?
C3 C4 C5 C6 -177.6(4) . . . . ?
C4 C3 C2 N1 -178.8(3) . . . . ?
C4 C3 C2 C10 -1.1(4) . . . . ?
C4 C9 C8 C13 -178.3(3) . . . . ?
C4 C9 C8 C7 0.5(5) . . . . ?
C4 C5 C6 C7 -0.1(6) . . . . ?
C38 C39 C40 C41 0.4(6) . . . . ?
C38 C43 C42 C41 0.4(6) . . . . ?
C10 C9 C8 C13 0.0(5) . . . . ?
C10 C9 C8 C7 178.8(3) . . . . ?
C10 C11 C12 C13 0.5(6) . . . . ?
C9 C4 C5 C6 1.1(5) . . . . ?
C9 C10 C2 N1 177.1(4) . . . . ?
C9 C10 C2 C3 0.6(4) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C9 C8 C13 C12 -0.1(5) . . . . ?
C9 C8 C7 C6 0.5(6) . . . . ?
C2 N1 C1 Au1 -174.9(2) . . . . ?
C2 N1 C1 N2 1.7(4) . . . . ?
C2 N1 C26 C27 74.2(4) . . . . ?
C2 N1 C26 C31 -102.8(4) . . . . ?
C2 C3 C4 C9 1.1(4) . . . . ?
C2 C3 C4 C5 179.9(4) . . . . ?
C2 C10 C9 C4 0.1(4) . . . . ?
C2 C10 C9 C8 -178.4(3) . . . . ?
C2 C10 C11 C12 177.6(4) . . . . ?
C15 C14 C19 C18 1.1(6) . . . . ?
C15 C14 C19 C20 -176.5(4) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C39 C38 C43 C42 -0.3(6) . . . . ?
C39 C40 C41 C42 -0.4(6) . . . . ?
C23 C15 C14 N2 -0.3(5) . . . . ?
C23 C15 C14 C19 -178.8(4) . . . . ?
C23 C15 C16 C17 177.9(4) . . . . ?
C43 C38 C39 C40 0.0(5) . . . . ?
C27 C26 C31 C30 1.1(5) . . . . ?
C27 C26 C31 C32 -176.7(3) . . . . ?
C27 C28 C29 C30 1.0(6) . . . . ?
C26 N1 C1 Au1 4.5(5) . . . . ?
C26 N1 C1 N2 -178.9(3) . . . . ?
C26 N1 C2 C3 179.8(3) . . . . ?
C26 N1 C2 C10 3.2(7) . . . . ?
C26 C27 C28 C29 -1.2(6) . . . . ?
C26 C27 C35 C37 85.1(4) . . . . ?
C26 C27 C35 C36 -151.0(4) . . . . ?
C26 C31 C30 C29 -1.4(6) . . . . ?
C26 C31 C32 C33 72.7(4) . . . . ?
C26 C31 C32 C34 -164.0(3) . . . . ?
C8 C13 C12 C11 -0.1(6) . . . . ?
C11 C10 C9 C4 178.8(3) . . . . ?
C11 C10 C9 C8 0.3(5) . . . . ?
C11 C10 C2 N1 -1.2(8) . . . . ?
C11 C10 C2 C3 -177.7(4) . . . . ?
C31 C30 C29 C28 0.4(6) . . . . ?
C14 N2 C1 Au1 -1.2(5) . . . . ?
C14 N2 C1 N1 -178.0(3) . . . . ?
C14 N2 C3 C4 -5.2(7) . . . . ?
C14 N2 C3 C2 177.3(3) . . . . ?
C14 C15 C23 C24 92.6(4) . . . . ?
C14 C15 C23 C25 -143.8(4) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C14 C19 C18 C17 -0.2(6) . . . . ?
C14 C19 C20 C22 -126.8(4) . . . . ?
C14 C19 C20 C21 107.9(5) . . . . ?
C16 C15 C23 C24 -84.9(5) . . . . ?
C16 C15 C23 C25 38.7(5) . . . . ?
C16 C15 C14 N2 177.2(3) . . . . ?
C16 C15 C14 C19 -1.2(6) . . . . ?
C28 C27 C26 N1 -176.6(3) . . . . ?
C28 C27 C26 C31 0.2(5) . . . . ?
C28 C27 C35 C37 -91.7(4) . . . . ?
C28 C27 C35 C36 32.1(5) . . . . ?
C30 C31 C32 C33 -105.0(4) . . . . ?
C30 C31 C32 C34 18.3(5) . . . . ?
C40 C41 C42 C43 0.0(6) . . . . ?
C5 C4 C9 C10 -179.8(3) . . . . ?
C5 C4 C9 C8 -1.3(5) . . . . ?
C5 C6 C7 C8 -0.7(6) . . . . ?
C13 C8 C7 C6 179.1(4) . . . . ?
C32 C31 C30 C29 176.4(4) . . . . ?
C19 C18 C17 C16 -0.6(6) . . . . ?
C18 C19 C20 C22 55.6(6) . . . . ?
C18 C19 C20 C21 -69.7(5) . . . . ?
C7 C8 C13 C12 -178.8(4) . . . . ?
C35 C27 C26 N1 6.5(5) . . . . ?
C35 C27 C26 C31 -176.8(3) . . . . ?
C35 C27 C28 C29 175.8(4) . . . . ?
C20 C19 C18 C17 177.5(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 1.785
_oxdiff_exptl_absorpt_empirical_full_min 0.736
####################################################################### 
# 
# 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_db008-cdcl3-hex
_database_code_depnum_ccdc_archive 'CCDC 2379975'
loop_
_audit_author_name
_audit_author_address
'Subhrajyoti Bhandary'
;Ghent University
Belgium
;
_audit_update_record             
;
2024-08-27 deposited with the CCDC.	2025-08-04 downloaded from the CCDC.
;
_audit_creation_date             2023-04-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H43 Au N2 Se'
_chemical_formula_sum            'C33 H43 Au N2 Se'
_chemical_formula_weight         743.62
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C75 N2 Au1 Se1'
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'
Se Se -0.7943 1.1372 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   16.7867(2)
_cell_length_b                   12.45932(18)
_cell_length_c                   14.6750(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3069.29(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.9500
_cell_measurement_theta_min      4.3930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.522
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.61a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1472
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 0 0.0608
1 0 2 0.2238
0 0 -1 0.1667
0 0 1 0.2305
-1 1 0 0.0697
1 -1 0 0.0337
-1 0 0 0.0545
1 0 0 0.0426
0 1 0 0.0696
0 -1 0 0.0271

_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.097
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9997 1.0005 0.0007 0.0234 -0.1960 -0.1002
1.0002 -0.0004 1.9990 -0.0193 0.1646 -0.1581
-0.0002 0.0002 -0.9996 0.0300 -0.0429 0.0909
0.0002 -0.0002 0.9996 -0.0300 0.0429 -0.0909
-0.9999 1.0004 0.0004 0.0642 -0.1172 -0.0765
0.9999 -1.0004 -0.0004 -0.0642 0.1172 0.0765
-0.9999 0.0001 0.0002 -0.0408 -0.0788 -0.0237
0.9999 -0.0001 -0.0002 0.0408 0.0788 0.0237
-0.0000 1.0003 0.0002 0.1050 -0.0385 -0.0529
0.0000 -1.0003 -0.0002 -0.1050 0.0385 0.0529

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1198
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28558
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.057
_diffrn_reflns_theta_min         4.419
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    1.00    --  -41.28 -38.00-120.00   99
  2  ω    -87.00  -6.00   1.00    1.00    --  -41.28 125.00  60.00   81
  3  ω   -116.00 -17.00   1.00    1.00    --  -41.28 -38.00 -30.00   99
  4  ω     54.00 178.00   1.00    1.00    --  106.28  15.00-180.00  124
  5  ω    103.00 178.00   1.00    1.00    --  106.28  77.00-150.00   75
  6  ω     33.00 132.00   1.00    1.00    --  106.28 -45.00 -90.00   99
  7  ω     77.00 178.00   1.00    1.00    --  106.28  61.00 -90.00  101
  8  ω     24.00 106.00   1.00    1.00    --  106.28 -94.00 -30.00   82
  9  ω     24.00 106.00   1.00    1.00    --  106.28 -94.00  60.00   82
 10  ω   -114.00 -13.00   1.00    1.00    --  -41.28 -57.00-180.00  101
 11  ω    -87.00  -6.00   1.00    1.00    --  -41.28 125.00-150.00   81
 12  ω   -114.00 -13.00   1.00    1.00    --  -41.28 -57.00  90.00  101
 13  ω     78.00 178.00   1.00    1.00    --  106.28  30.00   0.00  100
 14  ω     77.00 178.00   1.00    1.00    --  106.28  61.00  60.00  101
 15  ω     24.00 106.00   1.00    1.00    --  106.28 -94.00-180.00   82
 16  ω     77.00 167.00   1.00    1.00    --  106.28  61.00-150.00   90
 17  ω     30.00 135.00   1.00    1.00    --  106.28 -30.00 120.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0407806000
_diffrn_orient_matrix_UB_12      0.1049662000
_diffrn_orient_matrix_UB_13      -0.0300484000
_diffrn_orient_matrix_UB_21      0.0788001000
_diffrn_orient_matrix_UB_22      -0.0384538000
_diffrn_orient_matrix_UB_23      0.0428895000
_diffrn_orient_matrix_UB_31      0.0236530000
_diffrn_orient_matrix_UB_32      -0.0528313000
_diffrn_orient_matrix_UB_33      -0.0909176000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.933
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                4993
_reflns_number_total             5927
_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 1.171.43.61a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.72a (release 07-10-2022))'
_computing_data_reduction        'CrysAlisPro 1.171.43.61a (Rigaku OD, 2023)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 
;
 Flack x determined using 1937 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5927
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.034
_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)+(0.0621P)²+6.3460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1244
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim N3 \\sim C2 \\sim C3 \\sim N2: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
3.a Ternary CH refined with riding coordinates:
 C22(H22), C10(H10), C25(H25), C13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C7(H7), C33(H33), C30(H30), C19(H19), C31(H31), C6(H6), C8(H8),
 C18(H18), C20(H20), C32(H32)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C23(H23A,H23B,H23C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C12(H12A,
 H12B,H12C)
;
_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 0.61051(3) 0.56194(3) 0.57694(6) 0.02449(16) Uani 1 1 d . . . . .
Se1 Se 0.66997(9) 0.53717(12) 0.72408(12) 0.0296(3) Uani 1 1 d . . . . .
N2 N 0.4920(6) 0.6375(8) 0.4408(8) 0.024(2) Uani 1 1 d . U . . .
C29 C 0.7830(10) 0.4186(11) 0.6090(11) 0.032(4) Uani 1 1 d . . . . .
H29 H 0.744434 0.423766 0.561872 0.039 Uiso 1 1 calc R U . . .
C7 C 0.7814(9) 0.3486(11) 0.3289(12) 0.033(4) Uani 1 1 d . . . . .
H7 H 0.824692 0.300521 0.320320 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8015(9) 0.6756(11) 0.2383(12) 0.036(4) Uani 1 1 d . . . . .
H14A H 0.805997 0.753600 0.231094 0.054 Uiso 1 1 calc R U . . .
H14B H 0.784734 0.643522 0.180436 0.054 Uiso 1 1 calc R U . . .
H14C H 0.853276 0.646056 0.256201 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5307(9) 0.8505(12) 0.5168(12) 0.036(4) Uani 1 1 d . . . . .
H22 H 0.561923 0.806735 0.472170 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4751(8) 0.6570(11) 0.3443(10) 0.025(3) Uani 1 1 d . U . . .
H3A H 0.484542 0.732937 0.327720 0.030 Uiso 1 1 calc R U . . .
H3B H 0.419656 0.637278 0.328709 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6574(8) 0.4863(11) 0.3599(11) 0.027(3) Uani 1 1 d . . . . .
C10 C 0.5662(9) 0.3295(12) 0.4084(13) 0.038(4) Uani 1 1 d . . . . .
H10 H 0.529013 0.390526 0.420963 0.046 Uiso 1 1 calc R U . . .
C25 C 0.3598(9) 0.5110(12) 0.5012(12) 0.034(4) Uani 1 1 d . . . . .
H25 H 0.385394 0.506331 0.439773 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4419(8) 0.6831(11) 0.5113(10) 0.025(3) Uani 1 1 d . . . . .
N3 N 0.5915(7) 0.5597(9) 0.3721(9) 0.026(2) Uani 1 1 d . U . . .
C24 C 0.5836(10) 0.8709(15) 0.6006(13) 0.050(6) Uani 1 1 d . . . . .
H24A H 0.556222 0.919992 0.642329 0.075 Uiso 1 1 calc R U . . .
H24B H 0.634081 0.902927 0.581091 0.075 Uiso 1 1 calc R U . . .
H24C H 0.594054 0.802758 0.631720 0.075 Uiso 1 1 calc R U . . .
C33 C 0.8255(9) 0.4577(11) 0.7607(11) 0.031(3) Uani 1 1 d . . . . .
H33 H 0.817419 0.490187 0.818572 0.038 Uiso 1 1 calc R U . . .
C30 C 0.8537(9) 0.3664(11) 0.5923(15) 0.042(5) Uani 1 1 d . . . . .
H30 H 0.863771 0.335723 0.534173 0.050 Uiso 1 1 calc R U . . .
C5 C 0.7290(8) 0.5290(11) 0.3272(11) 0.028(3) Uani 1 1 d . . . . .
C21 C 0.4569(8) 0.7860(10) 0.5447(10) 0.026(3) Uani 1 1 d . . . . .
C28 C 0.7668(9) 0.4650(11) 0.6953(12) 0.034(4) Uani 1 1 d . . . . .
C9 C 0.6455(8) 0.3768(11) 0.3763(11) 0.027(3) Uani 1 1 d . . . . .
C19 C 0.3374(9) 0.7710(11) 0.6369(11) 0.030(3) Uani 1 1 d . . . . .
H19 H 0.300987 0.801451 0.679113 0.036 Uiso 1 1 calc R U . . .
C31 C 0.9116(10) 0.3585(13) 0.6624(13) 0.042(4) Uani 1 1 d . . . . .
H31 H 0.960243 0.321674 0.651914 0.050 Uiso 1 1 calc R U . . .
C1 C 0.5608(7) 0.5878(10) 0.4551(10) 0.022(3) Uani 1 1 d . U . . .
C6 C 0.7912(9) 0.4574(11) 0.3106(13) 0.034(4) Uani 1 1 d . . . . .
H6 H 0.840259 0.482939 0.286854 0.041 Uiso 1 1 calc R U . . .
C26 C 0.3985(8) 0.4263(11) 0.563(2) 0.041(6) Uani 1 1 d . . . . .
H26A H 0.372624 0.427243 0.622954 0.061 Uiso 1 1 calc R U . . .
H26B H 0.455321 0.442509 0.570267 0.061 Uiso 1 1 calc R U . . .
H26C H 0.392399 0.355062 0.535632 0.061 Uiso 1 1 calc R U . . .
C27 C 0.2713(9) 0.4843(13) 0.4902(14) 0.043(4) Uani 1 1 d . . . . .
H27A H 0.265435 0.421132 0.450989 0.064 Uiso 1 1 calc R U . . .
H27B H 0.243676 0.545439 0.462578 0.064 Uiso 1 1 calc R U . . .
H27C H 0.248100 0.469157 0.550169 0.064 Uiso 1 1 calc R U . . .
C8 C 0.7096(9) 0.3105(11) 0.3591(11) 0.029(3) Uani 1 1 d . . . . .
H8 H 0.703641 0.235525 0.368681 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3258(8) 0.6685(11) 0.6029(10) 0.031(4) Uani 1 1 d . . . . .
H18 H 0.281828 0.628092 0.624815 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5348(8) 0.5828(12) 0.2980(11) 0.028(3) Uani 1 1 d . U . . .
H2A H 0.508828 0.516424 0.275863 0.034 Uiso 1 1 calc R U . . .
H2B H 0.561497 0.619033 0.246269 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3750(7) 0.6227(12) 0.5392(11) 0.028(3) Uani 1 1 d . . . . .
C13 C 0.7408(8) 0.6507(11) 0.3108(11) 0.028(3) Uani 1 1 d . . . . .
H13 H 0.688605 0.679792 0.289099 0.034 Uiso 1 1 calc R U . . .
C20 C 0.4037(8) 0.8282(11) 0.6076(10) 0.029(3) Uani 1 1 d . . . . .
H20 H 0.412901 0.898023 0.631301 0.034 Uiso 1 1 calc R U . . .
C23 C 0.5058(11) 0.9561(12) 0.4697(14) 0.044(5) Uani 1 1 d . . . . .
H23A H 0.481142 1.004043 0.514449 0.066 Uiso 1 1 calc R U . . .
H23B H 0.467606 0.940395 0.421002 0.066 Uiso 1 1 calc R U . . .
H23C H 0.552985 0.990940 0.443634 0.066 Uiso 1 1 calc R U . . .
C11 C 0.5280(10) 0.2587(15) 0.3359(15) 0.055(6) Uani 1 1 d . . . . .
H11A H 0.525545 0.297874 0.278048 0.083 Uiso 1 1 calc R U . . .
H11B H 0.473961 0.239108 0.354996 0.083 Uiso 1 1 calc R U . . .
H11C H 0.559880 0.193464 0.327962 0.083 Uiso 1 1 calc R U . . .
C15 C 0.7591(9) 0.7047(12) 0.3992(11) 0.035(4) Uani 1 1 d . . . . .
H15A H 0.808437 0.675048 0.424480 0.052 Uiso 1 1 calc R U . . .
H15B H 0.715244 0.692491 0.442052 0.052 Uiso 1 1 calc R U . . .
H15C H 0.765585 0.781916 0.389024 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5775(11) 0.2666(14) 0.4977(13) 0.047(5) Uani 1 1 d . . . . .
H12A H 0.617135 0.209881 0.488483 0.071 Uiso 1 1 calc R U . . .
H12B H 0.526652 0.234277 0.515875 0.071 Uiso 1 1 calc R U . . .
H12C H 0.595816 0.315418 0.545657 0.071 Uiso 1 1 calc R U . . .
C32 C 0.8971(9) 0.4033(13) 0.7433(13) 0.039(4) Uani 1 1 d . . . . .
H32 H 0.935996 0.398265 0.790111 0.047 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
Au1 Se1 2.3986(19) . ?
Au1 C1 2.000(15) . ?
Se1 C28 1.905(16) . ?
N2 C3 1.464(18) . ?
N2 C16 1.450(18) . ?
N2 C1 1.327(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.38(2) . ?
C29 C28 1.42(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.39(2) . ?
C7 C8 1.37(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C13 1.51(2) . ?
C22 H22 1.0000 . ?
C22 C24 1.54(2) . ?
C22 C21 1.533(18) . ?
C22 C23 1.54(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.523(19) . ?
C4 N3 1.448(17) . ?
C4 C5 1.40(2) . ?
C4 C9 1.40(2) . ?
C10 H10 1.0000 . ?
C10 C9 1.531(19) . ?
C10 C11 1.52(2) . ?
C10 C12 1.54(2) . ?
C25 H25 1.0000 . ?
C25 C26 1.54(3) . ?
C25 C27 1.53(2) . ?
C25 C17 1.52(2) . ?
C16 C21 1.394(18) . ?
C16 C17 1.413(19) . ?
N3 C1 1.366(18) . ?
N3 C2 1.47(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C28 1.38(2) . ?
C33 C32 1.40(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.42(3) . ?
C5 C6 1.394(19) . ?
C5 C13 1.547(19) . ?
C21 C20 1.388(19) . ?
C9 C8 1.379(19) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(19) . ?
C19 C20 1.39(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.33(3) . ?
C6 H6 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C8 H8 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.37(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C13 H13 1.0000 . ?
C13 C15 1.49(2) . ?
C20 H20 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C32 H32 0.9500 . ?

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
C1 Au1 Se1 178.1(4) . . ?
C28 Se1 Au1 102.5(5) . . ?
C16 N2 C3 120.9(11) . . ?
C1 N2 C3 113.5(11) . . ?
C1 N2 C16 125.1(12) . . ?
C30 C29 H29 119.4 . . ?
C30 C29 C28 121.2(16) . . ?
C28 C29 H29 119.4 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.2(14) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C24 C22 H22 108.2 . . ?
C24 C22 C23 111.9(13) . . ?
C21 C22 H22 108.2 . . ?
C21 C22 C24 109.9(14) . . ?
C21 C22 C23 110.3(12) . . ?
C23 C22 H22 108.2 . . ?
N2 C3 H3A 111.4 . . ?
N2 C3 H3B 111.4 . . ?
N2 C3 C2 101.8(11) . . ?
H3A C3 H3B 109.3 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
C5 C4 N3 117.4(12) . . ?
C5 C4 C9 123.6(12) . . ?
C9 C4 N3 119.0(12) . . ?
C9 C10 H10 107.9 . . ?
C9 C10 C12 110.5(14) . . ?
C11 C10 H10 107.9 . . ?
C11 C10 C9 112.0(14) . . ?
C11 C10 C12 110.5(14) . . ?
C12 C10 H10 107.9 . . ?
C26 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C27 C25 C26 108.9(12) . . ?
C17 C25 H25 108.1 . . ?
C17 C25 C26 109.9(14) . . ?
C17 C25 C27 113.6(13) . . ?
C21 C16 N2 120.4(12) . . ?
C21 C16 C17 122.1(13) . . ?
C17 C16 N2 117.3(13) . . ?
C4 N3 C2 121.7(12) . . ?
C1 N3 C4 124.1(13) . . ?
C1 N3 C2 111.4(11) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C33 H33 119.4 . . ?
C28 C33 C32 121.1(16) . . ?
C32 C33 H33 119.4 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(18) . . ?
C31 C30 H30 120.2 . . ?
C4 C5 C13 122.4(12) . . ?
C6 C5 C4 117.3(13) . . ?
C6 C5 C13 120.3(13) . . ?
C16 C21 C22 122.3(12) . . ?
C20 C21 C22 119.9(12) . . ?
C20 C21 C16 117.8(12) . . ?
C29 C28 Se1 123.7(12) . . ?
C33 C28 Se1 119.1(13) . . ?
C33 C28 C29 117.2(14) . . ?
C4 C9 C10 123.6(12) . . ?
C8 C9 C4 116.1(12) . . ?
C8 C9 C10 120.3(13) . . ?
C18 C19 H19 120.8 . . ?
C18 C19 C20 118.3(14) . . ?
C20 C19 H19 120.8 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.5(15) . . ?
C32 C31 H31 120.3 . . ?
N2 C1 Au1 125.4(10) . . ?
N2 C1 N3 107.9(13) . . ?
N3 C1 Au1 126.8(10) . . ?
C7 C6 C5 120.1(14) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C7 C8 C9 122.6(13) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C19 C18 H18 118.5 . . ?
C17 C18 C19 123.0(13) . . ?
C17 C18 H18 118.5 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
N3 C2 C3 102.3(12) . . ?
N3 C2 H2A 111.3 . . ?
N3 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C16 C17 C25 121.0(13) . . ?
C18 C17 C25 122.0(12) . . ?
C18 C17 C16 117.0(13) . . ?
C14 C13 C5 113.5(11) . . ?
C14 C13 H13 107.0 . . ?
C5 C13 H13 107.0 . . ?
C15 C13 C14 112.4(12) . . ?
C15 C13 C5 109.4(13) . . ?
C15 C13 H13 107.0 . . ?
C21 C20 C19 121.8(13) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C33 C32 H32 119.3 . . ?
C31 C32 C33 121.4(17) . . ?
C31 C32 H32 119.3 . . ?

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
N2 C3 C2 N3 -16.9(13) . . . . ?
N2 C16 C21 C22 -7(2) . . . . ?
N2 C16 C21 C20 175.7(12) . . . . ?
N2 C16 C17 C25 4(2) . . . . ?
N2 C16 C17 C18 -177.1(13) . . . . ?
C29 C30 C31 C32 -1(2) . . . . ?
C22 C21 C20 C19 -177.9(14) . . . . ?
C3 N2 C16 C21 -87.1(16) . . . . ?
C3 N2 C16 C17 88.4(16) . . . . ?
C3 N2 C1 Au1 172.7(9) . . . . ?
C3 N2 C1 N3 -6.2(15) . . . . ?
C4 N3 C1 Au1 13.7(18) . . . . ?
C4 N3 C1 N2 -167.4(12) . . . . ?
C4 N3 C2 C3 176.8(12) . . . . ?
C4 C5 C6 C7 -2(3) . . . . ?
C4 C5 C13 C14 -152.8(15) . . . . ?
C4 C5 C13 C15 80.7(18) . . . . ?
C4 C9 C8 C7 1(2) . . . . ?
C10 C9 C8 C7 178.9(16) . . . . ?
C16 N2 C3 C2 -172.7(11) . . . . ?
C16 N2 C1 Au1 1.0(18) . . . . ?
C16 N2 C1 N3 -177.9(11) . . . . ?
C16 C21 C20 C19 0(2) . . . . ?
N3 C4 C5 C6 -176.6(14) . . . . ?
N3 C4 C5 C13 4(2) . . . . ?
N3 C4 C9 C10 -1(2) . . . . ?
N3 C4 C9 C8 177.0(14) . . . . ?
C24 C22 C21 C16 -116.5(15) . . . . ?
C24 C22 C21 C20 61.1(18) . . . . ?
C30 C29 C28 Se1 -179.3(11) . . . . ?
C30 C29 C28 C33 2(2) . . . . ?
C30 C31 C32 C33 0(3) . . . . ?
C5 C4 N3 C1 -111.9(16) . . . . ?
C5 C4 N3 C2 88.9(17) . . . . ?
C5 C4 C9 C10 -177.4(15) . . . . ?
C5 C4 C9 C8 1(2) . . . . ?
C21 C16 C17 C25 179.6(13) . . . . ?
C21 C16 C17 C18 -2(2) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C28 C33 C32 C31 1(2) . . . . ?
C9 C4 N3 C1 71.5(19) . . . . ?
C9 C4 N3 C2 -87.7(18) . . . . ?
C9 C4 C5 C6 0(2) . . . . ?
C9 C4 C5 C13 -179.2(15) . . . . ?
C19 C18 C17 C25 -178.4(14) . . . . ?
C19 C18 C17 C16 3(2) . . . . ?
C1 N2 C3 C2 15.2(14) . . . . ?
C1 N2 C16 C21 84.0(17) . . . . ?
C1 N2 C16 C17 -100.5(15) . . . . ?
C1 N3 C2 C3 15.1(14) . . . . ?
C6 C7 C8 C9 -3(3) . . . . ?
C6 C5 C13 C14 28(2) . . . . ?
C6 C5 C13 C15 -98.3(18) . . . . ?
C26 C25 C17 C16 91.8(18) . . . . ?
C26 C25 C17 C18 -86.9(18) . . . . ?
C27 C25 C17 C16 -146.0(15) . . . . ?
C27 C25 C17 C18 35(2) . . . . ?
C8 C7 C6 C5 3(3) . . . . ?
C18 C19 C20 C21 1(2) . . . . ?
C2 N3 C1 Au1 174.8(10) . . . . ?
C2 N3 C1 N2 -6.3(15) . . . . ?
C17 C16 C21 C22 178.1(14) . . . . ?
C17 C16 C21 C20 0(2) . . . . ?
C13 C5 C6 C7 177.4(15) . . . . ?
C20 C19 C18 C17 -3(2) . . . . ?
C23 C22 C21 C16 119.6(15) . . . . ?
C23 C22 C21 C20 -62.8(19) . . . . ?
C11 C10 C9 C4 112.7(18) . . . . ?
C11 C10 C9 C8 -65(2) . . . . ?
C12 C10 C9 C4 -123.6(17) . . . . ?
C12 C10 C9 C8 58(2) . . . . ?
C32 C33 C28 Se1 178.6(12) . . . . ?
C32 C33 C28 C29 -2(2) . . . . ?

_olex2_date_sample_data_collection 2023-04-12
_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 3.457
_oxdiff_exptl_absorpt_empirical_full_min 0.355
