# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_xmyz01
_audit_block_doi                 10.5517/ccdc.csd.cc2jl1t0
_database_code_depnum_ccdc_archive 'CCDC 2341052'
loop_
_audit_author_name
_audit_author_address
'Nestor Bracho Pozsoni'
;gent university
Belgium
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2024-04-17 downloaded from the CCDC.
;
_audit_creation_date             2024-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H56 Au2 N4 S2'
_chemical_formula_sum            'C50 H56 Au2 N4 S2'
_chemical_formula_weight         1171.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 Au1 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7037(2)
_cell_length_b                   14.9460(4)
_cell_length_c                   16.9881(5)
_cell_angle_alpha                110.305(2)
_cell_angle_beta                 101.236(2)
_cell_angle_gamma                92.613(2)
_cell_volume                     2249.19(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16189
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4230
_cell_measurement_theta_min      2.7450
_shelx_estimated_absorpt_T_max   0.653
_shelx_estimated_absorpt_T_min   0.204
_exptl_absorpt_coefficient_mu    6.647
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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            'dull light colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1148
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -16 21 0.1451
12 6 -13 0.1066
1 19 2 0.0545
0 -18 -3 0.0084
-1 -13 23 0.1401
-13 -4 9 0.1334
0 13 -22 0.1290
-8 10 -15 0.1181
-3 18 4 0.0492
-8 -12 21 0.1406

_exptl_crystal_recrystallization_method 'Dichloromethane and Pentane'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.07
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
-0.0427 -16.0113 20.7108 0.2081 0.8718 0.4434
12.3693 6.4951 -12.5724 -0.0095 0.0196 -0.9998
1.2750 18.6573 1.7083 -0.9573 -0.0757 -0.2791
-0.3185 -18.4959 -2.7783 0.9758 0.0773 0.2046
-0.9132 -13.2210 22.6111 0.0231 0.8727 0.4877
-13.1643 -4.2472 9.1490 -0.0029 -0.1933 0.9811
0.1851 13.1934 -22.4575 -0.0236 -0.8976 -0.4402
-8.4450 9.6688 -15.2012 -0.0242 -0.9736 0.2271
-2.9355 18.3803 3.6284 -0.9831 -0.1831 0.0097
-7.5026 -11.5651 20.7610 0.0148 0.5167 0.8560

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44349
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.761
_diffrn_reflns_theta_min         2.574
_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 0.878
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  32.00   1.00    3.00    --    7.68 -38.00  90.00   99
  2  ω    -17.00  82.00   1.00    3.00    --    7.68  38.00 -90.00   99
  3  ω    -42.00  40.00   1.00    3.00    --    7.68 -77.00 -30.00   82
  4  ω    -42.00  24.00   1.00    3.00    --   -8.85 -77.00 -30.00   66
  5  ω    -17.00  82.00   1.00    3.00    --    7.68  38.00 150.00   99
  6  ω    -25.00  11.00   1.00    3.00    --    7.68  77.00   0.00   36
  7  ω    -67.00  32.00   1.00    3.00    --    7.68 -38.00 150.00   99
  8  ω    -41.00  21.00   1.00    3.00    --   -8.85  77.00  30.00   62
  9  ω    -41.00  21.00   1.00    3.00    --   -8.85  77.00-150.00   62
;
_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      -0.0032266000
_diffrn_orient_matrix_UB_12      -0.0485690000
_diffrn_orient_matrix_UB_13      -0.0275086000
_diffrn_orient_matrix_UB_21      0.0418385000
_diffrn_orient_matrix_UB_22      -0.0100686000
_diffrn_orient_matrix_UB_23      0.0343986000
_diffrn_orient_matrix_UB_31      -0.0622767000
_diffrn_orient_matrix_UB_32      -0.0118149000
_diffrn_orient_matrix_UB_33      0.0121461000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8020
_reflns_number_total             10251
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.004
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         10251
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+3.2220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0767
_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
Uanis(C32) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3.a Ternary CH refined with riding coordinates:
 C21(H21), C24(H24), C34(H34), C36(H36)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C19(H19), C29(H29), C30(H30), C31(H31), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C)
;
_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 0.41706(2) 0.30684(2) 0.80046(2) 0.01547(6) Uani 1 1 d . . . . .
Au2 Au 0.33855(2) 0.41941(2) 0.48041(2) 0.01576(6) Uani 1 1 d . . . . .
S1 S 0.64259(13) 0.26586(10) 0.82465(9) 0.0212(3) Uani 1 1 d . . . . .
S2 S 0.15285(14) 0.43197(10) 0.37957(9) 0.0206(3) Uani 1 1 d . . . . .
N1 N 0.1085(4) 0.3079(3) 0.8041(3) 0.0135(9) Uani 1 1 d . . . . .
N2 N 0.1660(4) 0.3997(3) 0.7400(3) 0.0134(9) Uani 1 1 d . . . . .
N3 N 0.5671(4) 0.3348(3) 0.5704(3) 0.0166(10) Uani 1 1 d . . . . .
N4 N 0.5357(4) 0.4731(3) 0.6555(3) 0.0167(10) Uani 1 1 d . . . . .
C1 C 0.2198(5) 0.3406(3) 0.7796(3) 0.0147(11) Uani 1 1 d . . . . .
C2 C -0.0115(5) 0.3457(4) 0.7804(3) 0.0178(11) Uani 1 1 d . . . . .
H2 H -0.102160 0.333329 0.790390 0.021 Uiso 1 1 calc R U . . .
C3 C 0.0242(5) 0.4045(4) 0.7398(3) 0.0153(11) Uani 1 1 d . . . . .
H3 H -0.036307 0.441450 0.716103 0.018 Uiso 1 1 calc R U . . .
C4 C 0.4938(5) 0.4094(3) 0.5730(3) 0.0136(11) Uani 1 1 d . . . . .
C5 C 0.6509(5) 0.3491(4) 0.6511(3) 0.0185(12) Uani 1 1 d . . . . .
H5 H 0.709959 0.305895 0.666219 0.022 Uiso 1 1 calc R U . . .
C6 C 0.6318(5) 0.4361(4) 0.7032(3) 0.0182(12) Uani 1 1 d . . . . .
H6 H 0.676471 0.466723 0.762461 0.022 Uiso 1 1 calc R U . . .
C7 C 0.2531(5) 0.4570(4) 0.7098(3) 0.0152(11) Uani 1 1 d . . . . .
H7A H 0.191758 0.476086 0.665945 0.018 Uiso 1 1 calc R U . . .
H7B H 0.321252 0.417164 0.681748 0.018 Uiso 1 1 calc R U . . .
C8 C 0.3344(5) 0.5470(4) 0.7822(3) 0.0143(11) Uani 1 1 d . . . . .
C9 C 0.2964(5) 0.5819(4) 0.8611(3) 0.0176(11) Uani 1 1 d . . . . .
H9 H 0.224732 0.545492 0.872076 0.021 Uiso 1 1 calc R U . . .
C10 C 0.3605(6) 0.6686(4) 0.9240(3) 0.0244(13) Uani 1 1 d . . . . .
H10 H 0.332001 0.691442 0.977201 0.029 Uiso 1 1 calc R U . . .
C11 C 0.4656(6) 0.7215(4) 0.9093(3) 0.0244(13) Uani 1 1 d . . . . .
H11 H 0.508654 0.781604 0.951906 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5084(6) 0.6870(4) 0.8324(3) 0.0213(12) Uani 1 1 d . . . . .
H12 H 0.582133 0.723221 0.822836 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4441(5) 0.5991(4) 0.7684(3) 0.0172(11) Uani 1 1 d . . . . .
C14 C 0.4926(6) 0.5692(4) 0.6843(3) 0.0197(12) Uani 1 1 d . . . . .
H14A H 0.414586 0.573022 0.638774 0.024 Uiso 1 1 calc R U . . .
H14B H 0.573259 0.616111 0.690602 0.024 Uiso 1 1 calc R U . . .
C15 C 0.5431(5) 0.2463(4) 0.4952(3) 0.0188(12) Uani 1 1 d . . . . .
C16 C 0.6233(5) 0.2368(4) 0.4331(3) 0.0206(12) Uani 1 1 d . . . . .
C17 C 0.5863(6) 0.1533(4) 0.3591(3) 0.0246(13) Uani 1 1 d . . . . .
H17 H 0.637014 0.143982 0.314914 0.030 Uiso 1 1 calc R U . . .
C18 C 0.4777(6) 0.0839(4) 0.3486(4) 0.0283(14) Uani 1 1 d . . . . .
H18 H 0.452918 0.028825 0.297041 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4056(6) 0.0948(4) 0.4128(4) 0.0265(13) Uani 1 1 d . . . . .
H19 H 0.333735 0.045641 0.405990 0.032 Uiso 1 1 calc R U . . .
C20 C 0.4361(6) 0.1766(4) 0.4877(3) 0.0215(12) Uani 1 1 d . . . . .
C21 C 0.7482(5) 0.3085(4) 0.4472(3) 0.0213(12) Uani 1 1 d . . . . .
H21 H 0.722555 0.374344 0.475045 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7909(6) 0.3038(5) 0.3638(4) 0.0347(15) Uani 1 1 d . . . . .
H22A H 0.828416 0.242947 0.339210 0.052 Uiso 1 1 calc R U . . .
H22B H 0.863725 0.357538 0.376282 0.052 Uiso 1 1 calc R U . . .
H22C H 0.707847 0.308003 0.322470 0.052 Uiso 1 1 calc R U . . .
C23 C 0.8751(6) 0.2943(5) 0.5073(4) 0.0344(15) Uani 1 1 d . . . . .
H23A H 0.850692 0.300113 0.562046 0.052 Uiso 1 1 calc R U . . .
H23B H 0.954047 0.343377 0.517798 0.052 Uiso 1 1 calc R U . . .
H23C H 0.902881 0.230344 0.481049 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3555(5) 0.1854(4) 0.5578(4) 0.0216(12) Uani 1 1 d . . . . .
H24 H 0.393969 0.247659 0.606249 0.026 Uiso 1 1 calc R U . . .
C25 C 0.3820(6) 0.1048(4) 0.5927(4) 0.0336(15) Uani 1 1 d . . . . .
H25A H 0.342946 0.042771 0.546993 0.050 Uiso 1 1 calc R U . . .
H25B H 0.335869 0.114314 0.640960 0.050 Uiso 1 1 calc R U . . .
H25C H 0.484028 0.105758 0.612530 0.050 Uiso 1 1 calc R U . . .
C26 C 0.1986(6) 0.1889(5) 0.5259(4) 0.0323(15) Uani 1 1 d . . . . .
H26A H 0.187320 0.240473 0.502840 0.048 Uiso 1 1 calc R U . . .
H26B H 0.151027 0.201226 0.573849 0.048 Uiso 1 1 calc R U . . .
H26C H 0.156484 0.127250 0.480504 0.048 Uiso 1 1 calc R U . . .
C27 C 0.1201(5) 0.2468(4) 0.8538(3) 0.0152(11) Uani 1 1 d . . . . .
C28 C 0.1488(5) 0.2902(4) 0.9437(3) 0.0169(11) Uani 1 1 d . . . . .
C29 C 0.1617(5) 0.2292(4) 0.9905(4) 0.0212(12) Uani 1 1 d . . . . .
H29 H 0.180601 0.255832 1.051588 0.025 Uiso 1 1 calc R U . . .
C30 C 0.1475(5) 0.1309(4) 0.9491(4) 0.0270(14) Uani 1 1 d . . . . .
H30 H 0.158360 0.090817 0.982213 0.032 Uiso 1 1 calc R U . . .
C31 C 0.1177(5) 0.0898(4) 0.8603(4) 0.0228(13) Uani 1 1 d . . . . .
H31 H 0.107377 0.021809 0.833183 0.027 Uiso 1 1 calc R U . . .
C32 C 0.1025(5) 0.1463(4) 0.8101(3) 0.0172(11) Uani 1 1 d . U . . .
C33 C 0.1139(7) 0.0031(4) 0.6769(4) 0.0378(16) Uani 1 1 d . . . . .
H33A H 0.215035 0.006727 0.701547 0.057 Uiso 1 1 calc R U . . .
H33B H 0.097835 -0.017674 0.614100 0.057 Uiso 1 1 calc R U . . .
H33C H 0.060199 -0.043237 0.692074 0.057 Uiso 1 1 calc R U . . .
C34 C 0.0648(6) 0.1025(4) 0.7130(4) 0.0259(13) Uani 1 1 d . . . . .
H34 H 0.111371 0.146423 0.690354 0.031 Uiso 1 1 calc R U . . .
C35 C -0.0957(6) 0.0953(4) 0.6810(4) 0.0348(15) Uani 1 1 d . . . . .
H35A H -0.143435 0.051083 0.701270 0.052 Uiso 1 1 calc R U . . .
H35B H -0.119824 0.071139 0.617939 0.052 Uiso 1 1 calc R U . . .
H35C H -0.126526 0.159000 0.703494 0.052 Uiso 1 1 calc R U . . .
C36 C 0.1657(5) 0.3986(4) 0.9886(3) 0.0217(12) Uani 1 1 d . . . . .
H36 H 0.123335 0.426138 0.944902 0.026 Uiso 1 1 calc R U . . .
C37 C 0.0853(6) 0.4281(4) 1.0603(4) 0.0336(15) Uani 1 1 d . . . . .
H37A H 0.127209 0.404717 1.105687 0.050 Uiso 1 1 calc R U . . .
H37B H -0.014108 0.400236 1.036976 0.050 Uiso 1 1 calc R U . . .
H37C H 0.090934 0.498327 1.084307 0.050 Uiso 1 1 calc R U . . .
C38 C 0.3208(6) 0.4421(4) 1.0234(4) 0.0272(13) Uani 1 1 d . . . . .
H38A H 0.326578 0.512351 1.045897 0.041 Uiso 1 1 calc R U . . .
H38B H 0.371639 0.421492 0.976798 0.041 Uiso 1 1 calc R U . . .
H38C H 0.363713 0.420254 1.069637 0.041 Uiso 1 1 calc R U . . .
C39 C 0.6309(5) 0.1686(4) 0.8603(3) 0.0197(12) Uani 1 1 d . . . . .
C40 C 0.5013(5) 0.1197(4) 0.8578(3) 0.0215(12) Uani 1 1 d . . . . .
H40 H 0.414447 0.138661 0.835746 0.026 Uiso 1 1 calc R U . . .
C41 C 0.4999(6) 0.0442(4) 0.8872(4) 0.0251(13) Uani 1 1 d . . . . .
H41 H 0.411909 0.011592 0.884794 0.030 Uiso 1 1 calc R U . . .
C42 C 0.6240(6) 0.0158(4) 0.9198(4) 0.0274(13) Uani 1 1 d . . . . .
H42 H 0.622127 -0.036698 0.939105 0.033 Uiso 1 1 calc R U . . .
C43 C 0.7522(6) 0.0647(4) 0.9241(4) 0.0245(13) Uani 1 1 d . . . . .
H43 H 0.838347 0.046605 0.948209 0.029 Uiso 1 1 calc R U . . .
C44 C 0.7559(6) 0.1386(4) 0.8941(3) 0.0240(13) Uani 1 1 d . . . . .
H44 H 0.844668 0.169935 0.896224 0.029 Uiso 1 1 calc R U . . .
C45 C 0.1155(5) 0.3195(4) 0.2931(3) 0.0192(12) Uani 1 1 d . . . . .
C46 C 0.0043(6) 0.3104(4) 0.2239(4) 0.0247(13) Uani 1 1 d . . . . .
H46 H -0.045705 0.363705 0.224251 0.030 Uiso 1 1 calc R U . . .
C47 C -0.0336(6) 0.2241(4) 0.1545(4) 0.0269(13) Uani 1 1 d . . . . .
H47 H -0.109963 0.218272 0.107846 0.032 Uiso 1 1 calc R U . . .
C48 C 0.0392(6) 0.1465(4) 0.1529(4) 0.0259(13) Uani 1 1 d . . . . .
H48 H 0.013439 0.087431 0.105241 0.031 Uiso 1 1 calc R U . . .
C49 C 0.1496(6) 0.1552(4) 0.2210(4) 0.0305(14) Uani 1 1 d . . . . .
H49 H 0.200001 0.101950 0.219993 0.037 Uiso 1 1 calc R U . . .
C50 C 0.1876(6) 0.2411(4) 0.2909(4) 0.0240(13) Uani 1 1 d . . . . .
H50 H 0.263569 0.246204 0.337601 0.029 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 S1 2.2977(13) . ?
Au1 C1 1.998(5) . ?
Au2 S2 2.2952(14) . ?
Au2 C4 2.006(5) . ?
S1 C39 1.764(6) . ?
S2 C45 1.771(5) . ?
N1 C1 1.359(6) . ?
N1 C2 1.368(6) . ?
N1 C27 1.439(6) . ?
N2 C1 1.349(7) . ?
N2 C3 1.380(6) . ?
N2 C7 1.457(6) . ?
N3 C4 1.343(7) . ?
N3 C5 1.390(6) . ?
N3 C15 1.456(6) . ?
N4 C4 1.361(6) . ?
N4 C6 1.378(7) . ?
N4 C14 1.457(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.362(7) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.340(7) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.523(7) . ?
C8 C9 1.389(7) . ?
C8 C13 1.395(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.403(7) . ?
C13 C14 1.516(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.402(7) . ?
C15 C20 1.391(7) . ?
C16 C17 1.402(7) . ?
C16 C21 1.505(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(7) . ?
C20 C24 1.520(7) . ?
C21 H21 1.0000 . ?
C21 C22 1.532(7) . ?
C21 C23 1.513(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.526(8) . ?
C24 C26 1.523(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.401(7) . ?
C27 C32 1.410(7) . ?
C28 C29 1.398(7) . ?
C28 C36 1.517(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(8) . ?
C32 C34 1.508(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.535(8) . ?
C34 H34 1.0000 . ?
C34 C35 1.532(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.521(7) . ?
C36 C38 1.528(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.412(7) . ?
C39 C44 1.400(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.374(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.370(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(8) . ?
C45 C50 1.386(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(8) . ?
C50 H50 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 S1 179.13(15) . . ?
C4 Au2 S2 176.87(13) . . ?
C39 S1 Au1 106.02(17) . . ?
C45 S2 Au2 106.85(19) . . ?
C1 N1 C2 111.3(4) . . ?
C1 N1 C27 123.5(4) . . ?
C2 N1 C27 125.1(4) . . ?
C1 N2 C3 111.4(4) . . ?
C1 N2 C7 122.7(4) . . ?
C3 N2 C7 125.6(4) . . ?
C4 N3 C5 110.9(4) . . ?
C4 N3 C15 122.7(4) . . ?
C5 N3 C15 125.8(4) . . ?
C4 N4 C6 110.0(4) . . ?
C4 N4 C14 123.3(5) . . ?
C6 N4 C14 126.4(4) . . ?
N1 C1 Au1 126.1(4) . . ?
N2 C1 Au1 129.4(3) . . ?
N2 C1 N1 104.4(4) . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.8(4) . . ?
C3 C2 H2 126.6 . . ?
N2 C3 H3 126.9 . . ?
C2 C3 N2 106.1(5) . . ?
C2 C3 H3 126.9 . . ?
N3 C4 Au2 127.9(4) . . ?
N3 C4 N4 105.1(4) . . ?
N4 C4 Au2 126.6(4) . . ?
N3 C5 H5 126.9 . . ?
C6 C5 N3 106.2(5) . . ?
C6 C5 H5 126.9 . . ?
N4 C6 H6 126.1 . . ?
C5 C6 N4 107.7(5) . . ?
C5 C6 H6 126.1 . . ?
N2 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
N2 C7 C8 112.7(4) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 C13 118.6(4) . . ?
C13 C8 C7 120.1(4) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(5) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(5) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(5) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 119.5(5) . . ?
C8 C13 C14 123.3(4) . . ?
C12 C13 C14 117.1(4) . . ?
N4 C14 C13 115.5(4) . . ?
N4 C14 H14A 108.4 . . ?
N4 C14 H14B 108.4 . . ?
C13 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 N3 119.2(4) . . ?
C20 C15 N3 117.1(4) . . ?
C20 C15 C16 123.6(5) . . ?
C15 C16 C21 122.3(5) . . ?
C17 C16 C15 116.1(5) . . ?
C17 C16 C21 121.5(5) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.7(5) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(5) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(5) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 117.4(5) . . ?
C15 C20 C24 123.0(4) . . ?
C19 C20 C24 119.7(5) . . ?
C16 C21 H21 108.0 . . ?
C16 C21 C22 113.5(5) . . ?
C16 C21 C23 110.6(5) . . ?
C22 C21 H21 108.0 . . ?
C23 C21 H21 108.0 . . ?
C23 C21 C22 108.5(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24 107.5 . . ?
C20 C24 C25 110.3(5) . . ?
C20 C24 C26 111.2(5) . . ?
C25 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C26 C24 C25 112.6(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N1 118.1(4) . . ?
C28 C27 C32 123.1(5) . . ?
C32 C27 N1 118.7(4) . . ?
C27 C28 C36 121.7(5) . . ?
C29 C28 C27 117.0(5) . . ?
C29 C28 C36 121.3(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.9(5) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 121.0(5) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(5) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C34 121.3(5) . . ?
C31 C32 C27 117.0(5) . . ?
C31 C32 C34 121.6(5) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C32 C34 C33 113.4(5) . . ?
C32 C34 H34 108.1 . . ?
C32 C34 C35 109.3(4) . . ?
C33 C34 H34 108.1 . . ?
C35 C34 C33 109.7(5) . . ?
C35 C34 H34 108.1 . . ?
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 . . ?
C28 C36 H36 107.4 . . ?
C28 C36 C37 111.5(4) . . ?
C28 C36 C38 112.5(4) . . ?
C37 C36 H36 107.4 . . ?
C37 C36 C38 110.4(5) . . ?
C38 C36 H36 107.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 S1 123.5(4) . . ?
C44 C39 S1 118.9(4) . . ?
C44 C39 C40 117.6(5) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(5) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.5 . . ?
C42 C41 C40 120.9(5) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 120.4 . . ?
C41 C42 C43 119.2(5) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(5) . . ?
C44 C43 H43 119.6 . . ?
C39 C44 H44 119.5 . . ?
C43 C44 C39 121.1(5) . . ?
C43 C44 H44 119.5 . . ?
C46 C45 S2 116.8(4) . . ?
C50 C45 S2 124.3(4) . . ?
C50 C45 C46 118.9(5) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(5) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.3(5) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.6(5) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.5(6) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 C49 120.4(5) . . ?
C45 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 S1 C39 C40 9.8(5) . . . . ?
Au1 S1 C39 C44 -169.2(4) . . . . ?
Au2 S2 C45 C46 179.6(4) . . . . ?
Au2 S2 C45 C50 0.6(5) . . . . ?
S1 C39 C40 C41 -179.7(4) . . . . ?
S1 C39 C44 C43 178.7(4) . . . . ?
S2 C45 C46 C47 -178.6(4) . . . . ?
S2 C45 C50 C49 179.0(4) . . . . ?
N1 C2 C3 N2 0.3(5) . . . . ?
N1 C27 C28 C29 -179.0(4) . . . . ?
N1 C27 C28 C36 0.7(7) . . . . ?
N1 C27 C32 C31 178.6(4) . . . . ?
N1 C27 C32 C34 -3.1(7) . . . . ?
N2 C7 C8 C9 -17.0(7) . . . . ?
N2 C7 C8 C13 166.7(4) . . . . ?
N3 C5 C6 N4 1.2(5) . . . . ?
N3 C15 C16 C17 -174.7(5) . . . . ?
N3 C15 C16 C21 9.2(8) . . . . ?
N3 C15 C20 C19 175.4(5) . . . . ?
N3 C15 C20 C24 -6.1(8) . . . . ?
C1 N1 C2 C3 -0.2(6) . . . . ?
C1 N1 C27 C28 91.1(6) . . . . ?
C1 N1 C27 C32 -88.8(6) . . . . ?
C1 N2 C3 C2 -0.3(5) . . . . ?
C1 N2 C7 C8 -78.7(6) . . . . ?
C2 N1 C1 Au1 179.5(3) . . . . ?
C2 N1 C1 N2 0.0(5) . . . . ?
C2 N1 C27 C28 -84.4(6) . . . . ?
C2 N1 C27 C32 95.7(6) . . . . ?
C3 N2 C1 Au1 -179.2(3) . . . . ?
C3 N2 C1 N1 0.2(5) . . . . ?
C3 N2 C7 C8 95.0(6) . . . . ?
C4 N3 C5 C6 -2.2(5) . . . . ?
C4 N3 C15 C16 91.9(6) . . . . ?
C4 N3 C15 C20 -85.6(6) . . . . ?
C4 N4 C6 C5 0.1(5) . . . . ?
C4 N4 C14 C13 134.2(5) . . . . ?
C5 N3 C4 Au2 -171.0(3) . . . . ?
C5 N3 C4 N4 2.2(5) . . . . ?
C5 N3 C15 C16 -97.6(6) . . . . ?
C5 N3 C15 C20 84.9(6) . . . . ?
C6 N4 C4 Au2 171.9(3) . . . . ?
C6 N4 C4 N3 -1.4(5) . . . . ?
C6 N4 C14 C13 -51.8(6) . . . . ?
C7 N2 C1 Au1 -4.8(7) . . . . ?
C7 N2 C1 N1 174.7(4) . . . . ?
C7 N2 C3 C2 -174.6(4) . . . . ?
C7 C8 C9 C10 -173.5(5) . . . . ?
C7 C8 C13 C12 173.5(5) . . . . ?
C7 C8 C13 C14 -2.3(8) . . . . ?
C8 C9 C10 C11 -0.8(9) . . . . ?
C8 C13 C14 N4 -56.4(7) . . . . ?
C9 C8 C13 C12 -2.9(8) . . . . ?
C9 C8 C13 C14 -178.6(5) . . . . ?
C9 C10 C11 C12 -1.2(9) . . . . ?
C10 C11 C12 C13 1.1(9) . . . . ?
C11 C12 C13 C8 1.0(8) . . . . ?
C11 C12 C13 C14 177.0(5) . . . . ?
C12 C13 C14 N4 127.7(5) . . . . ?
C13 C8 C9 C10 2.8(8) . . . . ?
C14 N4 C4 Au2 -13.2(6) . . . . ?
C14 N4 C4 N3 173.5(4) . . . . ?
C14 N4 C6 C5 -174.6(4) . . . . ?
C15 N3 C4 Au2 0.7(7) . . . . ?
C15 N3 C4 N4 173.9(4) . . . . ?
C15 N3 C5 C6 -173.6(4) . . . . ?
C15 C16 C17 C18 -0.6(8) . . . . ?
C15 C16 C21 C22 -161.5(5) . . . . ?
C15 C16 C21 C23 76.2(7) . . . . ?
C15 C20 C24 C25 -116.8(6) . . . . ?
C15 C20 C24 C26 117.5(6) . . . . ?
C16 C15 C20 C19 -2.1(8) . . . . ?
C16 C15 C20 C24 176.5(5) . . . . ?
C16 C17 C18 C19 -1.8(9) . . . . ?
C17 C16 C21 C22 22.6(8) . . . . ?
C17 C16 C21 C23 -99.7(6) . . . . ?
C17 C18 C19 C20 2.4(9) . . . . ?
C18 C19 C20 C15 -0.6(9) . . . . ?
C18 C19 C20 C24 -179.2(5) . . . . ?
C19 C20 C24 C25 61.7(7) . . . . ?
C19 C20 C24 C26 -63.9(7) . . . . ?
C20 C15 C16 C17 2.6(8) . . . . ?
C20 C15 C16 C21 -173.4(5) . . . . ?
C21 C16 C17 C18 175.4(5) . . . . ?
C27 N1 C1 Au1 3.5(7) . . . . ?
C27 N1 C1 N2 -176.0(4) . . . . ?
C27 N1 C2 C3 175.7(4) . . . . ?
C27 C28 C29 C30 0.4(7) . . . . ?
C27 C28 C36 C37 135.1(5) . . . . ?
C27 C28 C36 C38 -100.3(6) . . . . ?
C27 C32 C34 C33 154.0(5) . . . . ?
C27 C32 C34 C35 -83.4(6) . . . . ?
C28 C27 C32 C31 -1.3(7) . . . . ?
C28 C27 C32 C34 177.0(5) . . . . ?
C28 C29 C30 C31 -1.1(8) . . . . ?
C29 C28 C36 C37 -45.2(7) . . . . ?
C29 C28 C36 C38 79.5(6) . . . . ?
C29 C30 C31 C32 0.6(8) . . . . ?
C30 C31 C32 C27 0.5(7) . . . . ?
C30 C31 C32 C34 -177.8(5) . . . . ?
C31 C32 C34 C33 -27.8(7) . . . . ?
C31 C32 C34 C35 94.9(6) . . . . ?
C32 C27 C28 C29 0.9(7) . . . . ?
C32 C27 C28 C36 -179.4(4) . . . . ?
C36 C28 C29 C30 -179.4(5) . . . . ?
C39 C40 C41 C42 0.4(8) . . . . ?
C40 C39 C44 C43 -0.4(8) . . . . ?
C40 C41 C42 C43 0.9(8) . . . . ?
C41 C42 C43 C44 -1.9(8) . . . . ?
C42 C43 C44 C39 1.7(8) . . . . ?
C44 C39 C40 C41 -0.6(7) . . . . ?
C45 C46 C47 C48 -0.6(8) . . . . ?
C46 C45 C50 C49 0.0(8) . . . . ?
C46 C47 C48 C49 0.3(8) . . . . ?
C47 C48 C49 C50 0.2(8) . . . . ?
C48 C49 C50 C45 -0.3(8) . . . . ?
C50 C45 C46 C47 0.4(8) . . . . ?

_olex2_date_sample_data_collection 2024-01-26
_olex2_exptl_crystal_mounting_method 'Mounted on a Litholoop'
_olex2_submission_original_sample_id XMYZ01
_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 2.680
_oxdiff_exptl_absorpt_empirical_full_min 0.549
