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

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

data_sv316-2
_database_code_depnum_ccdc_archive 'CCDC 2179506'
loop_
_audit_author_name
_audit_author_address
'Kristof Van Hecke'
;Ghent University
Belgium
;
_audit_update_record             
;
2022-06-16 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_audit_creation_date             2021-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H79 Au N5, C F3 O3 S, 2(C H2 Cl2)'
_chemical_formula_sum            'C60 H83 Au Cl4 F3 N5 O3 S'
_chemical_formula_weight         1350.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.6478(2)
_cell_length_b                   16.0960(3)
_cell_length_c                   20.9235(3)
_cell_angle_alpha                104.3670(10)
_cell_angle_beta                 99.5440(10)
_cell_angle_gamma                104.338(2)
_cell_volume                     3265.51(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30161
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.6480
_cell_measurement_theta_min      2.9550
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.782
_exptl_absorpt_coefficient_mu    6.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1384
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -8 -7 0.0447
-2 4 -12 0.0512
-3 10 0 0.0624
0 3 11 0.0427
3 -10 3 0.0617
-3 10 -5 0.0480

_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.844
_diffrn_reflns_theta_min         2.973
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_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    -66.00  33.00   1.00    1.00    --  -41.68  38.00  90.00   99
  2  ω    -74.00  34.00   1.00    1.00    --  -41.68  77.00-180.00  108
  3  ω   -116.00 -17.00   1.00    1.00    --  -41.68 -38.00 -90.00   99
  4  ω     10.00  36.00   1.00    1.00    --   41.68  75.00 -77.88   26
  5  ω      8.00  42.00   1.00    1.00    --   41.68  82.00  14.86   34
  6  ω     33.00 132.00   1.00    3.00    --  106.01 -45.00 -90.00   99
  7  ω     23.00 107.00   1.00    3.00    --  106.01 -94.00-120.00   84
  8  ω    103.00 178.00   1.00    3.00    --  106.01  77.00   0.00   75
  9  ω     34.00 135.00   1.00    3.00    --  106.01 -61.00  90.00  101
 10  ω     23.00 107.00   1.00    3.00    --  106.01 -94.00 -60.00   84
 11  ω     33.00 132.00   1.00    3.00    --  106.01 -45.00  60.00   99
 12  ω     33.00 112.00   1.00    3.00    --  106.01-125.00  60.00   79
 13  ω    103.00 178.00   1.00    3.00    --  106.01  77.00-150.00   75
 14  ω     23.00 107.00   1.00    3.00    --  106.01 -94.00  60.00   84
 15  ω     23.00 107.00   1.00    3.00    --  106.01 -94.00 150.00   84
 16  ω     53.00 178.00   1.00    3.00    --  106.01  15.00 -30.00  125
 17  ω    -87.00  -6.00   1.00    1.00    --  -41.68 125.00-120.00   81
 18  ω   -116.00 -17.00   1.00    1.00    --  -41.68 -38.00  90.00   99
 19  ω      7.00  33.00   1.00    1.00    --   41.68  84.00  72.16   26
 20  ω      9.00  42.00   1.00    1.00    --   41.68  80.00-127.94   33
 21  ω      9.00  42.00   1.00    1.00    --   41.68  80.00 117.97   33
 22  ω     77.00 178.00   1.00    3.00    --  106.01  61.00  30.00  101
 23  ω     76.00 178.00   1.00    3.00    --  106.01  65.00 -48.96  102
 24  ω     53.00 178.00   1.00    3.00    --  106.01  15.00 150.00  125
 25  ω     77.00 178.00   1.00    3.00    --  106.01  61.00-120.00  101
 26  ω     77.00 178.00   1.00    3.00    --  106.01  61.00 150.00  101
 27  ω     75.00 178.00   1.00    3.00    --  106.01  69.00 -20.65  103
 28  ω     77.00 178.00   1.00    3.00    --  106.01  61.00  60.00  101
 29  ω     77.00 178.00   1.00    3.00    --  106.01  61.00 120.00  101
 30  ω     76.00 178.00   1.00    3.00    --  106.01  64.00 -77.10  102
 31  ω     80.00 178.00   1.00    3.00    --  106.01  45.00-150.00   98
 32  ω   -116.00 -17.00   1.00    1.00    --  -41.68 -38.00   0.00   99
 33  ω   -116.00 -17.00   1.00    1.00    --  -41.68 -38.00-180.00   99
 34  ω     10.00  36.00   1.00    1.00    --   41.68  75.00-167.38   26
 35  ω      8.00  42.00   1.00    1.00    --   41.68  82.00 175.75   34
 36  ω      7.00  33.00   1.00    1.00    --   41.68  84.00 -34.48   26
 37  ω     74.00 116.00   1.00    3.00    --  106.01  74.00  83.93   42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11984
_reflns_number_total             13018
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.891
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         13018
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.032
_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)+(0.0551P)²+4.0345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0967
_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. Restrained distances
 C58-S1A
 1.819 with sigma of 0.005
 C58-S1B
 1.819 with sigma of 0.005
 S1A-O1A = S1A-O2A = S1A-O3A
 1.434 with sigma of 0.005
 S1B-O1B = S1B-O2B = S1B-O3B
 1.434 with sigma of 0.005
 C58-O1A = C58-O2A = C58-O3A
 2.561 with sigma of 0.01
 C58-O1B = C58-O2B = C58-O3B
 2.561 with sigma of 0.01
 O1A-O2A = O2A-O3A = O3A-O1A
 2.423 with sigma of 0.01
 O1B-O2B = O2B-O3B = O3B-O1B
 2.423 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
S1A \\sim O1A \\sim O2A \\sim O3A \\sim S1B \\sim O1B \\sim O2B \\sim O3B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S1A) = Uanis(S1B)
Uanis(O1A) = Uanis(O1B)
Uanis(O2A) = Uanis(O2B)
Uanis(O3A) = Uanis(O3B)
4. Others
 Sof(S1B)=Sof(O1B)=Sof(O2B)=Sof(O3B)=1-FVAR(1)
 Sof(S1A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C8(H8), C16(H16), C25(H25), C28(H28), C40(H40), C43(H43), C52(H52),
 C55(H55)
5.b Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C60(H60A,H60B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C11(H11), C12(H12), C13(H13), C21(H21), C22(H22), C23(H23),
 C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C48(H48), C49(H49), C50(H50)
5.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.33703(2) 0.22147(2) 0.78835(2) 0.02347(6) Uani 1 1 d . . . . .
N1 N 0.5047(3) 0.41273(19) 0.67303(15) 0.0257(6) Uani 1 1 d . . . . .
N2 N 0.5840(3) 0.46921(19) 0.78182(15) 0.0252(6) Uani 1 1 d . . . . .
N3 N 0.4508(3) 0.35326(18) 0.82190(14) 0.0258(6) Uani 1 1 d . . . . .
N4 N 0.1847(3) 0.04790(19) 0.68346(15) 0.0265(6) Uani 1 1 d . . . . .
N5 N 0.1950(3) 0.03019(18) 0.78215(15) 0.0247(6) Uani 1 1 d . . . . .
C1 C 0.5927(3) 0.4814(2) 0.72126(17) 0.0257(7) Uani 1 1 d . . . . .
H1 H 0.652435 0.531151 0.714359 0.031 Uiso 1 1 calc R . . . .
C2 C 0.4326(3) 0.3546(2) 0.70261(18) 0.0258(7) Uani 1 1 d . . . . .
H2 H 0.361866 0.300757 0.678990 0.031 Uiso 1 1 calc R . . . .
C3 C 0.4817(3) 0.3887(2) 0.77227(18) 0.0249(7) Uani 1 1 d . . . . .
C4 C 0.4314(4) 0.4109(2) 0.88392(19) 0.0335(8) Uani 1 1 d . . . . .
H4 H 0.495751 0.472445 0.895194 0.040 Uiso 1 1 calc R . . . .
C5 C 0.2913(5) 0.4187(3) 0.8733(3) 0.0490(11) Uani 1 1 d . . . . .
H5A H 0.273639 0.442398 0.834970 0.074 Uiso 1 1 calc GR . . . .
H5B H 0.282580 0.459569 0.914506 0.074 Uiso 1 1 calc GR . . . .
H5C H 0.226867 0.359207 0.863469 0.074 Uiso 1 1 calc GR . . . .
C6 C 0.4631(6) 0.3732(3) 0.9424(2) 0.0493(11) Uani 1 1 d . . . . .
H6A H 0.403916 0.311618 0.931168 0.074 Uiso 1 1 calc GR . . . .
H6B H 0.449543 0.410792 0.983726 0.074 Uiso 1 1 calc GR . . . .
H6C H 0.556253 0.372813 0.949917 0.074 Uiso 1 1 calc GR . . . .
C7 C 0.8060(8) 0.3428(4) 0.8734(4) 0.0760(18) Uani 1 1 d . . . . .
H7A H 0.874712 0.372670 0.916115 0.114 Uiso 1 1 calc GR . . . .
H7B H 0.826466 0.290352 0.847357 0.114 Uiso 1 1 calc GR . . . .
H7C H 0.718601 0.323362 0.883409 0.114 Uiso 1 1 calc GR . . . .
C8 C 0.8032(4) 0.4080(3) 0.8322(2) 0.0430(10) Uani 1 1 d . . . . .
H8 H 0.727168 0.377525 0.791091 0.052 Uiso 1 1 calc R . . . .
C9 C 0.9312(7) 0.4307(4) 0.8078(4) 0.0702(16) Uani 1 1 d . . . . .
H9A H 0.923537 0.468593 0.778097 0.105 Uiso 1 1 calc GR . . . .
H9B H 0.945011 0.375026 0.782479 0.105 Uiso 1 1 calc GR . . . .
H9C H 1.007244 0.463068 0.847064 0.105 Uiso 1 1 calc GR . . . .
C10 C 0.7794(4) 0.4931(3) 0.8712(2) 0.0368(8) Uani 1 1 d . . . . .
C11 C 0.8649(5) 0.5462(3) 0.9343(2) 0.0457(10) Uani 1 1 d . . . . .
H11 H 0.934026 0.526350 0.954461 0.055 Uiso 1 1 calc R . . . .
C12 C 0.8491(5) 0.6276(3) 0.9676(2) 0.0483(11) Uani 1 1 d . . . . .
H12 H 0.906772 0.662284 1.010859 0.058 Uiso 1 1 calc R . . . .
C13 C 0.7518(5) 0.6591(3) 0.9392(2) 0.0426(10) Uani 1 1 d . . . . .
H13 H 0.744785 0.715870 0.962471 0.051 Uiso 1 1 calc R . . . .
C14 C 0.6631(4) 0.6085(2) 0.87655(19) 0.0325(8) Uani 1 1 d . . . . .
C15 C 0.6780(4) 0.5258(2) 0.84520(18) 0.0289(7) Uani 1 1 d . . . . .
C16 C 0.5573(5) 0.6445(3) 0.8448(2) 0.0414(9) Uani 1 1 d . . . . .
H16 H 0.496382 0.595263 0.804184 0.050 Uiso 1 1 calc R . . . .
C17 C 0.4732(5) 0.6734(3) 0.8931(2) 0.0458(10) Uani 1 1 d . . . . .
H17A H 0.428284 0.621867 0.906570 0.069 Uiso 1 1 calc GR . . . .
H17B H 0.406204 0.695461 0.870259 0.069 Uiso 1 1 calc GR . . . .
H17C H 0.530958 0.721438 0.933579 0.069 Uiso 1 1 calc GR . . . .
C18 C 0.6249(7) 0.7226(3) 0.8202(3) 0.0598(14) Uani 1 1 d . . . . .
H18A H 0.692029 0.769170 0.858442 0.090 Uiso 1 1 calc GR . . . .
H18B H 0.557555 0.748017 0.801944 0.090 Uiso 1 1 calc GR . . . .
H18C H 0.668225 0.700335 0.784589 0.090 Uiso 1 1 calc GR . . . .
C19 C 0.4671(4) 0.4066(2) 0.60201(18) 0.0280(7) Uani 1 1 d . . . . .
C20 C 0.3601(4) 0.4380(3) 0.5823(2) 0.0358(8) Uani 1 1 d . . . . .
C21 C 0.3207(5) 0.4290(3) 0.5137(3) 0.0505(12) Uani 1 1 d . . . . .
H21 H 0.247818 0.448870 0.497981 0.061 Uiso 1 1 calc R . . . .
C22 C 0.3857(6) 0.3918(3) 0.4680(2) 0.0565(14) Uani 1 1 d . . . . .
H22 H 0.357493 0.386823 0.421353 0.068 Uiso 1 1 calc R . . . .
C23 C 0.4911(5) 0.3616(3) 0.4890(2) 0.0469(11) Uani 1 1 d . . . . .
H23 H 0.534577 0.336072 0.456554 0.056 Uiso 1 1 calc R . . . .
C24 C 0.5347(4) 0.3681(2) 0.55721(19) 0.0342(8) Uani 1 1 d . . . . .
C25 C 0.6515(5) 0.3361(3) 0.5813(2) 0.0395(9) Uani 1 1 d . . . . .
H25 H 0.634732 0.313416 0.620421 0.047 Uiso 1 1 calc R . . . .
C26 C 0.6684(6) 0.2593(3) 0.5263(3) 0.0586(14) Uani 1 1 d . . . . .
H26A H 0.581261 0.214179 0.504100 0.088 Uiso 1 1 calc GR . . . .
H26B H 0.729117 0.231401 0.547343 0.088 Uiso 1 1 calc GR . . . .
H26C H 0.705622 0.283315 0.492513 0.088 Uiso 1 1 calc GR . . . .
C27 C 0.7819(5) 0.4134(3) 0.6065(3) 0.0486(11) Uani 1 1 d . . . . .
H27A H 0.771461 0.463297 0.640937 0.073 Uiso 1 1 calc GR . . . .
H27B H 0.804245 0.433817 0.568233 0.073 Uiso 1 1 calc GR . . . .
H27C H 0.853737 0.392690 0.626473 0.073 Uiso 1 1 calc GR . . . .
C28 C 0.2912(4) 0.4822(3) 0.6333(3) 0.0435(10) Uani 1 1 d . . . . .
H28 H 0.322169 0.470579 0.677122 0.052 Uiso 1 1 calc R . . . .
C29 C 0.1397(6) 0.4436(4) 0.6123(4) 0.084(2) Uani 1 1 d . . . . .
H29A H 0.105617 0.454812 0.569825 0.126 Uiso 1 1 calc GR . . . .
H29B H 0.101563 0.472433 0.648061 0.126 Uiso 1 1 calc GR . . . .
H29C H 0.114188 0.378632 0.605614 0.126 Uiso 1 1 calc GR . . . .
C30 C 0.3337(6) 0.5833(4) 0.6468(3) 0.0598(13) Uani 1 1 d . . . . .
H30A H 0.431447 0.606654 0.659469 0.090 Uiso 1 1 calc GR . . . .
H30B H 0.298101 0.611134 0.684079 0.090 Uiso 1 1 calc GR . . . .
H30C H 0.298998 0.597368 0.605753 0.090 Uiso 1 1 calc GR . . . .
C31 C 0.2306(3) 0.0922(2) 0.75049(18) 0.0242(6) Uani 1 1 d . . . . .
C32 C 0.1277(4) -0.0533(2) 0.7356(2) 0.0313(8) Uani 1 1 d . . . . .
H32 H 0.092701 -0.107768 0.745395 0.038 Uiso 1 1 calc R . . . .
C33 C 0.1215(4) -0.0419(2) 0.6735(2) 0.0321(8) Uani 1 1 d . . . . .
H33 H 0.081191 -0.087086 0.631022 0.038 Uiso 1 1 calc R . . . .
C34 C 0.2060(4) 0.0902(2) 0.63144(18) 0.0276(7) Uani 1 1 d . . . . .
C35 C 0.1079(4) 0.1258(2) 0.6056(2) 0.0326(8) Uani 1 1 d . . . . .
C36 C 0.1343(4) 0.1693(3) 0.5570(2) 0.0371(9) Uani 1 1 d . . . . .
H36 H 0.069845 0.193601 0.537976 0.045 Uiso 1 1 calc R . . . .
C37 C 0.2514(5) 0.1777(3) 0.5360(2) 0.0398(9) Uani 1 1 d . . . . .
H37 H 0.267366 0.208124 0.503310 0.048 Uiso 1 1 calc R . . . .
C38 C 0.3468(4) 0.1416(3) 0.5627(2) 0.0376(9) Uani 1 1 d . . . . .
H38 H 0.426826 0.146991 0.547464 0.045 Uiso 1 1 calc R . . . .
C39 C 0.3263(4) 0.0976(2) 0.61153(19) 0.0314(8) Uani 1 1 d . . . . .
C40 C 0.4317(4) 0.0600(3) 0.6409(2) 0.0340(8) Uani 1 1 d . . . . .
H40 H 0.399691 0.033912 0.676098 0.041 Uiso 1 1 calc R . . . .
C41 C 0.4487(6) -0.0157(4) 0.5859(3) 0.0610(14) Uani 1 1 d . . . . .
H41A H 0.363950 -0.064325 0.567446 0.091 Uiso 1 1 calc GR . . . .
H41B H 0.517881 -0.038752 0.605547 0.091 Uiso 1 1 calc GR . . . .
H41C H 0.475049 0.007339 0.549398 0.091 Uiso 1 1 calc GR . . . .
C42 C 0.5642(5) 0.1330(4) 0.6757(3) 0.0528(12) Uani 1 1 d . . . . .
H42A H 0.598391 0.159452 0.642202 0.079 Uiso 1 1 calc GR . . . .
H42B H 0.628640 0.106727 0.695641 0.079 Uiso 1 1 calc GR . . . .
H42C H 0.550934 0.179866 0.711609 0.079 Uiso 1 1 calc GR . . . .
C43 C -0.0203(4) 0.1183(3) 0.6290(2) 0.0400(9) Uani 1 1 d . . . . .
H43 H -0.025460 0.077202 0.657912 0.048 Uiso 1 1 calc R . . . .
C44 C -0.0202(5) 0.2104(3) 0.6726(3) 0.0538(12) Uani 1 1 d . . . . .
H44A H 0.058893 0.235160 0.710818 0.081 Uiso 1 1 calc GR . . . .
H44B H -0.100965 0.203388 0.689924 0.081 Uiso 1 1 calc GR . . . .
H44C H -0.018399 0.251336 0.644795 0.081 Uiso 1 1 calc GR . . . .
C45 C -0.1423(5) 0.0774(3) 0.5685(3) 0.0496(11) Uani 1 1 d . . . . .
H45A H -0.140182 0.117016 0.539595 0.074 Uiso 1 1 calc GR . . . .
H45B H -0.224001 0.070707 0.585061 0.074 Uiso 1 1 calc GR . . . .
H45C H -0.141014 0.018279 0.541990 0.074 Uiso 1 1 calc GR . . . .
C46 C 0.2248(4) 0.0496(2) 0.85520(18) 0.0273(7) Uani 1 1 d . . . . .
C47 C 0.3516(4) 0.0526(3) 0.8886(2) 0.0326(8) Uani 1 1 d . . . . .
C48 C 0.3787(5) 0.0744(3) 0.9592(2) 0.0418(9) Uani 1 1 d . . . . .
H48 H 0.464380 0.078343 0.983992 0.050 Uiso 1 1 calc R . . . .
C49 C 0.2830(5) 0.0902(3) 0.9938(2) 0.0443(10) Uani 1 1 d . . . . .
H49 H 0.303591 0.104932 1.041996 0.053 Uiso 1 1 calc R . . . .
C50 C 0.1577(5) 0.0847(3) 0.9589(2) 0.0422(10) Uani 1 1 d . . . . .
H50 H 0.092561 0.094912 0.983380 0.051 Uiso 1 1 calc R . . . .
C51 C 0.1255(4) 0.0643(2) 0.8885(2) 0.0327(8) Uani 1 1 d . . . . .
C52 C -0.0119(4) 0.0584(3) 0.8501(3) 0.0423(10) Uani 1 1 d . . . . .
H52 H -0.016146 0.038283 0.800333 0.051 Uiso 1 1 calc R . . . .
C53 C -0.0359(6) 0.1510(4) 0.8670(4) 0.0737(19) Uani 1 1 d . . . . .
H53A H -0.043880 0.168758 0.914131 0.111 Uiso 1 1 calc GR . . . .
H53B H -0.118510 0.147615 0.836302 0.111 Uiso 1 1 calc GR . . . .
H53C H 0.039340 0.195699 0.861414 0.111 Uiso 1 1 calc GR . . . .
C54 C -0.1211(5) -0.0110(3) 0.8646(3) 0.0566(13) Uani 1 1 d . . . . .
H54A H -0.105467 -0.069767 0.852234 0.085 Uiso 1 1 calc GR . . . .
H54B H -0.208502 -0.015303 0.837809 0.085 Uiso 1 1 calc GR . . . .
H54C H -0.119486 0.007519 0.913114 0.085 Uiso 1 1 calc GR . . . .
C55 C 0.4547(4) 0.0304(3) 0.8505(2) 0.0409(9) Uani 1 1 d . . . . .
H55 H 0.417034 0.021235 0.801333 0.049 Uiso 1 1 calc R . . . .
C56 C 0.4763(7) -0.0570(4) 0.8561(3) 0.0644(15) Uani 1 1 d . . . . .
H56A H 0.519160 -0.049279 0.903286 0.097 Uiso 1 1 calc GR . . . .
H56B H 0.533668 -0.074344 0.826473 0.097 Uiso 1 1 calc GR . . . .
H56C H 0.389944 -0.104039 0.842188 0.097 Uiso 1 1 calc GR . . . .
C57 C 0.5831(6) 0.1059(5) 0.8727(5) 0.089(2) Uani 1 1 d . . . . .
H57A H 0.564055 0.161867 0.870560 0.133 Uiso 1 1 calc GR . . . .
H57B H 0.641475 0.092498 0.842552 0.133 Uiso 1 1 calc GR . . . .
H57C H 0.627509 0.112860 0.919465 0.133 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.1320(2) 0.85747(10) 0.93432(9) 0.0856(5) Uani 1 1 d . . . . .
Cl2 Cl 0.19315(14) 0.70084(11) 0.96126(8) 0.0674(3) Uani 1 1 d . . . . .
C59 C 0.1071(6) 0.7414(3) 0.9015(3) 0.0542(12) Uani 1 1 d . . . . .
H59A H 0.139234 0.729508 0.859392 0.065 Uiso 1 1 calc R . . . .
H59B H 0.010348 0.708923 0.889784 0.065 Uiso 1 1 calc R . . . .
Cl3 Cl 0.76792(15) 0.91536(13) 0.65613(11) 0.0855(5) Uani 1 1 d . . . . .
Cl4 Cl 0.52117(17) 0.81832(10) 0.68017(7) 0.0720(4) Uani 1 1 d . . . . .
C60 C 0.6908(6) 0.8253(4) 0.6828(3) 0.0684(17) Uani 1 1 d . . . . .
H60A H 0.738471 0.833304 0.729779 0.082 Uiso 1 1 calc R . . . .
H60B H 0.695953 0.768572 0.652963 0.082 Uiso 1 1 calc R . . . .
F1 F 0.9793(3) 0.61389(19) 0.60040(17) 0.0616(8) Uani 1 1 d . . . . .
F2 F 1.1296(3) 0.7341(2) 0.6666(2) 0.0745(10) Uani 1 1 d . . . . .
F3 F 0.9441(3) 0.74269(19) 0.61450(16) 0.0582(7) Uani 1 1 d . . . . .
C58 C 0.9975(5) 0.6931(3) 0.6469(2) 0.0523(12) Uani 1 1 d D . . . .
S1A S 0.92215(17) 0.67842(11) 0.71712(7) 0.0430(4) Uani 0.856(4) 1 d D U P A 1
O1A O 0.9580(4) 0.77002(18) 0.76098(17) 0.0441(8) Uani 0.856(4) 1 d D U P A 1
O2A O 0.9948(5) 0.6248(3) 0.7448(2) 0.0692(13) Uani 0.856(4) 1 d D U P A 1
O3A O 0.7847(3) 0.6375(2) 0.68627(15) 0.0351(7) Uani 0.856(4) 1 d D U P A 1
S1B S 0.9557(10) 0.6862(7) 0.7267(3) 0.0430(4) Uani 0.144(4) 1 d D U P A 2
O1B O 1.0583(15) 0.7624(9) 0.7756(5) 0.0441(8) Uani 0.144(4) 1 d D U P A 2
O2B O 0.971(2) 0.6011(9) 0.7304(9) 0.0692(13) Uani 0.144(4) 1 d D U P A 2
O3B O 0.8251(11) 0.6943(12) 0.7213(7) 0.0351(7) Uani 0.144(4) 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 N3 2.041(3) . ?
Au1 C31 1.990(3) . ?
N1 C1 1.318(5) . ?
N1 C2 1.392(4) . ?
N1 C19 1.445(4) . ?
N2 C1 1.344(4) . ?
N2 C3 1.416(4) . ?
N2 C15 1.449(5) . ?
N3 C3 1.351(4) . ?
N3 C4 1.475(5) . ?
N4 C31 1.348(5) . ?
N4 C33 1.381(4) . ?
N4 C34 1.440(4) . ?
N5 C31 1.342(4) . ?
N5 C32 1.381(5) . ?
N5 C46 1.445(5) . ?
C2 C3 1.381(5) . ?
C4 C5 1.512(6) . ?
C4 C6 1.521(6) . ?
C7 C8 1.516(7) . ?
C8 C9 1.527(8) . ?
C8 C10 1.515(6) . ?
C10 C11 1.400(6) . ?
C10 C15 1.403(6) . ?
C11 C12 1.388(7) . ?
C12 C13 1.374(7) . ?
C13 C14 1.398(6) . ?
C14 C15 1.389(5) . ?
C14 C16 1.521(6) . ?
C16 C17 1.520(6) . ?
C16 C18 1.535(6) . ?
C19 C20 1.399(6) . ?
C19 C24 1.392(6) . ?
C20 C21 1.388(6) . ?
C20 C28 1.525(6) . ?
C21 C22 1.374(8) . ?
C22 C23 1.379(8) . ?
C23 C24 1.396(6) . ?
C24 C25 1.517(6) . ?
C25 C26 1.535(6) . ?
C25 C27 1.526(6) . ?
C28 C29 1.522(7) . ?
C28 C30 1.514(7) . ?
C32 C33 1.350(6) . ?
C34 C35 1.405(5) . ?
C34 C39 1.398(6) . ?
C35 C36 1.397(6) . ?
C35 C43 1.512(6) . ?
C36 C37 1.376(7) . ?
C37 C38 1.395(6) . ?
C38 C39 1.396(5) . ?
C39 C40 1.515(5) . ?
C40 C41 1.525(6) . ?
C40 C42 1.521(6) . ?
C43 C44 1.535(6) . ?
C43 C45 1.530(6) . ?
C46 C47 1.396(5) . ?
C46 C51 1.395(5) . ?
C47 C48 1.394(6) . ?
C47 C55 1.521(6) . ?
C48 C49 1.381(7) . ?
C49 C50 1.381(7) . ?
C50 C51 1.391(6) . ?
C51 C52 1.517(6) . ?
C52 C53 1.539(6) . ?
C52 C54 1.529(6) . ?
C55 C56 1.508(7) . ?
C55 C57 1.499(7) . ?
Cl1 C59 1.757(5) . ?
Cl2 C59 1.775(5) . ?
Cl3 C60 1.746(6) . ?
Cl4 C60 1.772(7) . ?
F1 C58 1.345(5) . ?
F2 C58 1.340(6) . ?
F3 C58 1.337(5) . ?
C58 S1A 1.824(4) . ?
C58 S1B 1.820(5) . ?
S1A O1A 1.447(3) . ?
S1A O2A 1.452(3) . ?
S1A O3A 1.411(3) . ?
S1B O1B 1.445(5) . ?
S1B O2B 1.437(5) . ?
S1B O3B 1.417(5) . ?

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
C31 Au1 N3 176.42(12) . . ?
C1 N1 C2 109.2(3) . . ?
C1 N1 C19 126.1(3) . . ?
C2 N1 C19 123.5(3) . . ?
C1 N2 C3 109.7(3) . . ?
C1 N2 C15 123.2(3) . . ?
C3 N2 C15 126.7(3) . . ?
C3 N3 Au1 114.7(2) . . ?
C3 N3 C4 119.6(3) . . ?
C4 N3 Au1 117.2(2) . . ?
C31 N4 C33 110.2(3) . . ?
C31 N4 C34 123.2(3) . . ?
C33 N4 C34 126.6(3) . . ?
C31 N5 C32 110.9(3) . . ?
C31 N5 C46 123.7(3) . . ?
C32 N5 C46 125.4(3) . . ?
N1 C1 N2 108.7(3) . . ?
C3 C2 N1 108.1(3) . . ?
N3 C3 N2 125.5(3) . . ?
N3 C3 C2 130.0(3) . . ?
C2 C3 N2 104.2(3) . . ?
N3 C4 C5 111.3(3) . . ?
N3 C4 C6 108.9(3) . . ?
C5 C4 C6 111.5(4) . . ?
C7 C8 C9 111.2(5) . . ?
C10 C8 C7 112.2(4) . . ?
C10 C8 C9 110.4(4) . . ?
C11 C10 C8 120.4(4) . . ?
C11 C10 C15 116.6(4) . . ?
C15 C10 C8 122.9(4) . . ?
C12 C11 C10 120.4(4) . . ?
C13 C12 C11 121.3(4) . . ?
C12 C13 C14 120.7(4) . . ?
C13 C14 C16 120.4(4) . . ?
C15 C14 C13 117.0(4) . . ?
C15 C14 C16 122.6(3) . . ?
C10 C15 N2 117.2(3) . . ?
C14 C15 N2 118.8(3) . . ?
C14 C15 C10 123.9(4) . . ?
C14 C16 C18 109.3(4) . . ?
C17 C16 C14 112.5(3) . . ?
C17 C16 C18 111.0(4) . . ?
C20 C19 N1 116.7(3) . . ?
C24 C19 N1 119.3(3) . . ?
C24 C19 C20 123.9(4) . . ?
C19 C20 C28 122.2(4) . . ?
C21 C20 C19 116.7(4) . . ?
C21 C20 C28 121.0(4) . . ?
C22 C21 C20 121.0(5) . . ?
C21 C22 C23 121.0(4) . . ?
C22 C23 C24 120.7(5) . . ?
C19 C24 C23 116.6(4) . . ?
C19 C24 C25 121.9(3) . . ?
C23 C24 C25 121.5(4) . . ?
C24 C25 C26 113.1(4) . . ?
C24 C25 C27 111.1(3) . . ?
C27 C25 C26 108.9(4) . . ?
C29 C28 C20 113.3(5) . . ?
C30 C28 C20 110.7(4) . . ?
C30 C28 C29 110.7(4) . . ?
N4 C31 Au1 124.1(2) . . ?
N5 C31 Au1 130.3(3) . . ?
N5 C31 N4 105.5(3) . . ?
C33 C32 N5 106.3(3) . . ?
C32 C33 N4 107.1(3) . . ?
C35 C34 N4 118.5(3) . . ?
C39 C34 N4 118.2(3) . . ?
C39 C34 C35 123.3(3) . . ?
C34 C35 C43 122.2(3) . . ?
C36 C35 C34 116.8(4) . . ?
C36 C35 C43 121.0(4) . . ?
C37 C36 C35 121.6(4) . . ?
C36 C37 C38 120.2(4) . . ?
C37 C38 C39 120.9(4) . . ?
C34 C39 C40 122.4(3) . . ?
C38 C39 C34 117.3(4) . . ?
C38 C39 C40 120.3(4) . . ?
C39 C40 C41 110.4(3) . . ?
C39 C40 C42 111.8(3) . . ?
C42 C40 C41 111.2(4) . . ?
C35 C43 C44 110.7(4) . . ?
C35 C43 C45 111.1(4) . . ?
C45 C43 C44 111.1(4) . . ?
C47 C46 N5 118.2(3) . . ?
C51 C46 N5 118.2(3) . . ?
C51 C46 C47 123.6(4) . . ?
C46 C47 C55 122.4(3) . . ?
C48 C47 C46 116.8(4) . . ?
C48 C47 C55 120.8(4) . . ?
C49 C48 C47 121.1(4) . . ?
C48 C49 C50 120.5(4) . . ?
C49 C50 C51 120.9(4) . . ?
C46 C51 C52 121.9(4) . . ?
C50 C51 C46 117.1(4) . . ?
C50 C51 C52 121.0(4) . . ?
C51 C52 C53 111.1(4) . . ?
C51 C52 C54 111.1(4) . . ?
C54 C52 C53 110.8(4) . . ?
C56 C55 C47 110.6(4) . . ?
C57 C55 C47 112.2(4) . . ?
C57 C55 C56 112.2(5) . . ?
Cl1 C59 Cl2 111.2(3) . . ?
Cl3 C60 Cl4 110.8(3) . . ?
F1 C58 S1A 111.8(3) . . ?
F1 C58 S1B 115.7(4) . . ?
F2 C58 F1 106.4(4) . . ?
F2 C58 S1A 113.4(3) . . ?
F2 C58 S1B 102.4(4) . . ?
F3 C58 F1 107.0(4) . . ?
F3 C58 F2 106.6(3) . . ?
F3 C58 S1A 111.3(3) . . ?
F3 C58 S1B 117.8(4) . . ?
O1A S1A C58 102.1(2) . . ?
O1A S1A O2A 112.9(2) . . ?
O2A S1A C58 101.9(3) . . ?
O3A S1A C58 104.4(2) . . ?
O3A S1A O1A 115.4(2) . . ?
O3A S1A O2A 117.4(2) . . ?
O1B S1B C58 101.9(5) . . ?
O2B S1B C58 103.1(6) . . ?
O2B S1B O1B 113.2(7) . . ?
O3B S1B C58 106.0(6) . . ?
O3B S1B O1B 114.0(7) . . ?
O3B S1B O2B 116.5(7) . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_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
;

####################################################################### 
# 
# 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_sv280
_database_code_depnum_ccdc_archive 'CCDC 2179507'
loop_
_audit_author_name
_audit_author_address
'Kristof Van Hecke'
;Ghent University
Belgium
;
_audit_update_record             
;
2022-06-16 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_audit_creation_date             2021-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H69 Au N5, C F3 O3 S, C H2 Cl2 '
_chemical_formula_sum            'C54 H71 Au Cl2 F3 N5 O3 S'
_chemical_formula_weight         1195.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H50 Au N5 F3 O3 S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.4651(2)
_cell_length_b                   15.0649(3)
_cell_length_c                   17.5928(3)
_cell_angle_alpha                79.173(2)
_cell_angle_beta                 72.683(2)
_cell_angle_gamma                78.700(2)
_cell_volume                     2817.31(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28497
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.7700
_cell_measurement_theta_min      2.9900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.568
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1220
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -6 8 0.0536
7 3 1 0.0545
-1 6 -8 0.1121
-7 -3 -2 0.0345
-5 -8 -4 0.0282
5 0 -6 0.0846
4 9 5 0.0730
-3 3 7 0.0646

_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.093
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
1.3410 -5.6750 7.8416 0.2142 0.8959 0.3892
7.2581 2.9833 1.4609 0.0828 0.3426 -0.9358
-0.8904 5.8334 -7.7183 -0.2082 -0.8710 -0.4449
-7.3577 -2.5695 -2.0340 -0.0985 -0.4081 0.9076
-5.1516 -8.2449 -3.6271 0.5727 -0.1363 0.8083
4.9645 -0.3826 -5.8171 0.5577 -0.1344 -0.8191
4.4405 8.6919 4.8989 -0.7049 0.1681 -0.6891
-3.4971 3.2070 7.3824 -0.7843 0.1884 0.5911

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42886
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.905
_diffrn_reflns_theta_min         2.656
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_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 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    1.00    --  -41.68  38.00 -60.00   99
  2  ω   -116.00 -17.00   1.00    1.00    --  -41.68 -38.00 120.00   99
  3  ω    -74.00  34.00   1.00    1.00    --  -41.68  77.00  30.00  108
  4  ω      8.00  42.00   1.00    1.00    --   41.68  82.00-121.54   34
  5  ω      7.00  34.00   1.00    1.00    --   41.68  83.00 120.80   27
  6  ω     23.00 107.00   1.00    1.00    --  106.01 -94.00 -30.00   84
  7  ω    103.00 178.00   1.00    1.00    --  106.01  77.00  60.00   75
  8  ω    103.00 178.00   1.00    1.00    --  106.01  77.00-150.00   75
  9  ω     33.00 132.00   1.00    1.00    --  106.01 -45.00-180.00   99
 10  ω     77.00 178.00   1.00    1.00    --  106.01  61.00-180.00  101
 11  ω     33.00 112.00   1.00    1.00    --  106.01-125.00-150.00   79
 12  ω     30.00 139.00   1.00    1.00    --  106.01 -77.00  30.00  109
 13  ω     74.00 178.00   1.00    1.00    --  106.01  73.00  96.31  104
 14  ω     23.00 107.00   1.00    1.00    --  106.01 -94.00  30.00   84
 15  ω     97.00 178.00   1.00    1.00    --  106.01 125.00 -30.00   81
 16  ω     23.00 107.00   1.00    1.00    --  106.01 -94.00-120.00   84
 17  ω     80.00 178.00   1.00    1.00    --  106.01  45.00 150.00   98
 18  ω   -116.00 -17.00   1.00    1.00    --  -41.68 -38.00-120.00   99
 19  ω   -116.00 -17.00   1.00    1.00    --  -41.68 -38.00   0.00   99
 20  ω   -116.00 -17.00   1.00    1.00    --  -41.68 -38.00 -60.00   99
 21  ω      8.00  42.00   1.00    1.00    --   41.68  81.00  55.13   34
 22  ω      9.00  42.00   1.00    1.00    --   41.68  80.00 -67.14   33
 23  ω     75.00 178.00   1.00    1.00    --  106.01  69.00-123.23  103
 24  ω     53.00 178.00   1.00    1.00    --  106.01  15.00   0.00  125
 25  ω     75.00 178.00   1.00    1.00    --  106.01  69.00-159.93  103
 26  ω     77.00 178.00   1.00    1.00    --  106.01  61.00   0.00  101
 27  ω     77.00 116.00   1.00    1.00    --  106.01  61.00 -90.00   39
 28  ω     78.00 178.00   1.00    1.00    --  106.01  57.00  50.35  100
;
_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      0.0549684000
_diffrn_orient_matrix_UB_12      -0.0847185000
_diffrn_orient_matrix_UB_13      -0.0433954000
_diffrn_orient_matrix_UB_21      0.0524165000
_diffrn_orient_matrix_UB_22      -0.0474337000
_diffrn_orient_matrix_UB_23      0.0709573000
_diffrn_orient_matrix_UB_31      -0.1203879000
_diffrn_orient_matrix_UB_32      -0.0407422000
_diffrn_orient_matrix_UB_33      0.0407386000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                10704
_reflns_number_total             11224
_reflns_odcompleteness_completeness 99.92
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         11224
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.057
_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)+(0.0314P)²+1.6772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0576
_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. Restrained distances
 N5-H5
 0.88 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
3.b Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C30(H30), C37(H37), C39(H39), C46(H46), C48(H48)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.64727(2) 0.71030(2) 0.26415(2) 0.01673(4) Uani 1 1 d . . . . .
N1 N 0.57461(18) 0.90667(12) 0.19693(11) 0.0188(4) Uani 1 1 d . . . . .
N2 N 0.53031(17) 0.89264(12) 0.32524(11) 0.0185(4) Uani 1 1 d . . . . .
N3 N 0.69366(18) 0.52004(12) 0.21857(11) 0.0198(4) Uani 1 1 d . . . . .
N4 N 0.79335(18) 0.52472(13) 0.30264(12) 0.0212(4) Uani 1 1 d . . . . .
N5 N 0.75199(19) 0.36786(13) 0.18668(13) 0.0245(4) Uani 1 1 d D . . . .
C1 C 0.5795(2) 0.84451(15) 0.26261(13) 0.0180(4) Uani 1 1 d . . . . .
C2 C 0.4952(2) 0.98394(15) 0.29910(14) 0.0217(5) Uani 1 1 d . . . . .
H2 H 0.458584 1.031059 0.331734 0.026 Uiso 1 1 calc R . . . .
C3 C 0.5230(2) 0.99273(15) 0.21831(14) 0.0215(5) Uani 1 1 d . . . . .
H3 H 0.509917 1.047314 0.182862 0.026 Uiso 1 1 calc R . . . .
C4 C 0.6223(2) 0.88379(14) 0.11599(13) 0.0203(4) Uani 1 1 d . . . . .
C5 C 0.7506(2) 0.86995(16) 0.08314(14) 0.0241(5) Uani 1 1 d . . . . .
C6 C 0.7945(2) 0.84527(17) 0.00599(15) 0.0299(5) Uani 1 1 d . . . . .
H6 H 0.880958 0.835203 -0.018470 0.036 Uiso 1 1 calc R . . . .
C7 C 0.7130(3) 0.83525(18) -0.03544(15) 0.0329(6) Uani 1 1 d . . . . .
H7 H 0.744463 0.818104 -0.087862 0.039 Uiso 1 1 calc R . . . .
C8 C 0.5870(3) 0.84987(17) -0.00149(15) 0.0289(5) Uani 1 1 d . . . . .
H8 H 0.533081 0.842800 -0.031040 0.035 Uiso 1 1 calc R . . . .
C9 C 0.5375(2) 0.87481(15) 0.07528(14) 0.0230(5) Uani 1 1 d . . . . .
C10 C 0.3989(2) 0.88889(16) 0.11383(14) 0.0241(5) Uani 1 1 d . . . . .
H10 H 0.379072 0.942006 0.144453 0.029 Uiso 1 1 calc R . . . .
C11 C 0.3586(2) 0.80523(18) 0.17395(16) 0.0310(5) Uani 1 1 d . . . . .
H11A H 0.375307 0.752205 0.145411 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.269915 0.817665 0.200295 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.404737 0.792426 0.214534 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.3224(3) 0.91089(19) 0.05269(16) 0.0324(6) Uani 1 1 d . . . . .
H12A H 0.350566 0.962329 0.012549 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.234952 0.927136 0.080496 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.332635 0.857276 0.025930 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.8390(2) 0.88444(18) 0.12780(16) 0.0295(5) Uani 1 1 d . . . . .
H13 H 0.797857 0.872528 0.186667 0.035 Uiso 1 1 calc R . . . .
C14 C 0.9599(3) 0.8203(3) 0.1111(3) 0.0625(11) Uani 1 1 d . . . . .
H14A H 0.943473 0.757315 0.119358 0.094 Uiso 1 1 calc GR . . . .
H14B H 1.007001 0.826135 0.147723 0.094 Uiso 1 1 calc GR . . . .
H14C H 1.007759 0.835980 0.055412 0.094 Uiso 1 1 calc GR . . . .
C15 C 0.8621(5) 0.9813(3) 0.1091(4) 0.0872(18) Uani 1 1 d . . . . .
H15A H 0.902228 0.995244 0.051603 0.131 Uiso 1 1 calc GR . . . .
H15B H 0.915963 0.990233 0.140269 0.131 Uiso 1 1 calc GR . . . .
H15C H 0.783409 1.022095 0.123234 0.131 Uiso 1 1 calc GR . . . .
C16 C 0.5194(2) 0.85180(15) 0.40762(13) 0.0202(4) Uani 1 1 d . . . . .
C17 C 0.6128(2) 0.85796(16) 0.44177(14) 0.0230(5) Uani 1 1 d . . . . .
C18 C 0.6024(3) 0.81492(18) 0.52058(15) 0.0293(5) Uani 1 1 d . . . . .
H18 H 0.663650 0.817646 0.546076 0.035 Uiso 1 1 calc R . . . .
C19 C 0.5045(3) 0.76843(19) 0.56220(15) 0.0332(6) Uani 1 1 d . . . . .
H19 H 0.499896 0.738893 0.615482 0.040 Uiso 1 1 calc R . . . .
C20 C 0.4132(3) 0.76469(18) 0.52660(15) 0.0303(5) Uani 1 1 d . . . . .
H20 H 0.346501 0.732543 0.555920 0.036 Uiso 1 1 calc R . . . .
C21 C 0.4175(2) 0.80725(16) 0.44854(14) 0.0241(5) Uani 1 1 d . . . . .
C22 C 0.3164(2) 0.80345(17) 0.41020(15) 0.0266(5) Uani 1 1 d . . . . .
H22 H 0.332958 0.843098 0.356904 0.032 Uiso 1 1 calc R . . . .
C23 C 0.1889(3) 0.8413(2) 0.46086(18) 0.0369(6) Uani 1 1 d . . . . .
H23A H 0.168892 0.802429 0.512925 0.055 Uiso 1 1 calc GR . . . .
H23B H 0.126635 0.842018 0.432679 0.055 Uiso 1 1 calc GR . . . .
H23C H 0.189461 0.903622 0.469382 0.055 Uiso 1 1 calc GR . . . .
C24 C 0.3191(3) 0.70679(19) 0.39505(17) 0.0337(6) Uani 1 1 d . . . . .
H24A H 0.401843 0.683953 0.363179 0.051 Uiso 1 1 calc GR . . . .
H24B H 0.258557 0.707200 0.365647 0.051 Uiso 1 1 calc GR . . . .
H24C H 0.298662 0.666967 0.446554 0.051 Uiso 1 1 calc GR . . . .
C25 C 0.7213(2) 0.90767(17) 0.39599(15) 0.0261(5) Uani 1 1 d . . . . .
H25 H 0.706661 0.937555 0.343169 0.031 Uiso 1 1 calc R . . . .
C26 C 0.7309(3) 0.9824(2) 0.4402(2) 0.0489(8) Uani 1 1 d . . . . .
H26A H 0.653509 1.025324 0.449170 0.073 Uiso 1 1 calc GR . . . .
H26B H 0.799221 1.015164 0.407888 0.073 Uiso 1 1 calc GR . . . .
H26C H 0.746295 0.954975 0.492100 0.073 Uiso 1 1 calc GR . . . .
C27 C 0.8407(3) 0.8401(2) 0.3787(2) 0.0524(9) Uani 1 1 d . . . . .
H27A H 0.858770 0.811091 0.429525 0.079 Uiso 1 1 calc GR . . . .
H27B H 0.908772 0.872677 0.345556 0.079 Uiso 1 1 calc GR . . . .
H27C H 0.831487 0.793270 0.350015 0.079 Uiso 1 1 calc GR . . . .
C28 C 0.7154(2) 0.57648(15) 0.26278(13) 0.0186(4) Uani 1 1 d . . . . .
C29 C 0.7578(2) 0.43203(15) 0.23096(14) 0.0218(5) Uani 1 1 d . . . . .
C30 C 0.8204(2) 0.43521(16) 0.28510(15) 0.0249(5) Uani 1 1 d . . . . .
H30 H 0.872272 0.386027 0.306641 0.030 Uiso 1 1 calc R . . . .
C31 C 0.8318(2) 0.27780(16) 0.18517(15) 0.0251(5) Uani 1 1 d . . . . .
C32 C 0.8025(2) 0.23216(17) 0.12387(17) 0.0313(6) Uani 1 1 d . . . . .
H32A H 0.715823 0.222542 0.142404 0.047 Uiso 1 1 calc GR . . . .
H32B H 0.855982 0.173143 0.118002 0.047 Uiso 1 1 calc GR . . . .
H32C H 0.816838 0.271525 0.071867 0.047 Uiso 1 1 calc GR . . . .
C33 C 0.8051(3) 0.21846(18) 0.26706(17) 0.0393(7) Uani 1 1 d . . . . .
H33A H 0.825532 0.247379 0.305959 0.059 Uiso 1 1 calc GR . . . .
H33B H 0.855308 0.158044 0.262575 0.059 Uiso 1 1 calc GR . . . .
H33C H 0.717353 0.211843 0.285217 0.059 Uiso 1 1 calc GR . . . .
C34 C 0.9664(3) 0.2925(2) 0.15508(19) 0.0392(7) Uani 1 1 d . . . . .
H34A H 0.980699 0.329267 0.101827 0.059 Uiso 1 1 calc GR . . . .
H34B H 1.019737 0.233233 0.151496 0.059 Uiso 1 1 calc GR . . . .
H34C H 0.985319 0.324564 0.192540 0.059 Uiso 1 1 calc GR . . . .
C35 C 0.8410(2) 0.55633(15) 0.35815(14) 0.0210(4) Uani 1 1 d . . . . .
C36 C 0.9602(2) 0.57911(16) 0.33155(15) 0.0248(5) Uani 1 1 d . . . . .
C37 C 1.0061(2) 0.60601(17) 0.38715(16) 0.0269(5) Uani 1 1 d . . . . .
H37 H 1.087493 0.620956 0.370575 0.032 Uiso 1 1 calc R . . . .
C38 C 0.9369(2) 0.61171(16) 0.46590(16) 0.0264(5) Uani 1 1 d . . . . .
C39 C 0.8179(2) 0.59006(16) 0.48960(15) 0.0249(5) Uani 1 1 d . . . . .
H39 H 0.769478 0.594561 0.543293 0.030 Uiso 1 1 calc R . . . .
C40 C 0.7676(2) 0.56186(16) 0.43664(15) 0.0234(5) Uani 1 1 d . . . . .
C41 C 0.6380(2) 0.54011(19) 0.46332(16) 0.0314(6) Uani 1 1 d . . . . .
H41A H 0.610065 0.530735 0.522187 0.047 Uiso 1 1 calc GR . . . .
H41B H 0.635949 0.484408 0.442859 0.047 Uiso 1 1 calc GR . . . .
H41C H 0.583283 0.591001 0.442322 0.047 Uiso 1 1 calc GR . . . .
C42 C 1.0361(2) 0.5757(2) 0.24567(17) 0.0355(6) Uani 1 1 d . . . . .
H42A H 1.065043 0.511829 0.236783 0.053 Uiso 1 1 calc GR . . . .
H42B H 1.107271 0.607524 0.234990 0.053 Uiso 1 1 calc GR . . . .
H42C H 0.985172 0.605448 0.209397 0.053 Uiso 1 1 calc GR . . . .
C43 C 0.9879(3) 0.64190(19) 0.52502(17) 0.0334(6) Uani 1 1 d . . . . .
H43A H 0.995603 0.591391 0.568202 0.050 Uiso 1 1 calc GR . . . .
H43B H 0.931821 0.694102 0.547891 0.050 Uiso 1 1 calc GR . . . .
H43C H 1.069327 0.659813 0.497389 0.050 Uiso 1 1 calc GR . . . .
C44 C 0.6136(2) 0.54746(15) 0.16604(14) 0.0212(5) Uani 1 1 d . . . . .
C45 C 0.4889(2) 0.53999(16) 0.19836(16) 0.0269(5) Uani 1 1 d . . . . .
C46 C 0.4142(3) 0.56567(18) 0.1460(2) 0.0376(7) Uani 1 1 d . . . . .
H46 H 0.328754 0.560701 0.165982 0.045 Uiso 1 1 calc R . . . .
C47 C 0.4608(3) 0.59832(19) 0.0655(2) 0.0423(8) Uani 1 1 d . . . . .
C48 C 0.5842(3) 0.60527(18) 0.03655(18) 0.0391(7) Uani 1 1 d . . . . .
H48 H 0.616078 0.628409 -0.018398 0.047 Uiso 1 1 calc R . . . .
C49 C 0.6642(3) 0.57925(16) 0.08574(15) 0.0285(5) Uani 1 1 d . . . . .
C50 C 0.7995(3) 0.5859(2) 0.05326(18) 0.0416(7) Uani 1 1 d . . . . .
H50A H 0.820110 0.630798 0.078977 0.062 Uiso 1 1 calc GR . . . .
H50B H 0.818903 0.605027 -0.004958 0.062 Uiso 1 1 calc GR . . . .
H50C H 0.847777 0.526055 0.064567 0.062 Uiso 1 1 calc GR . . . .
C51 C 0.3762(4) 0.6280(2) 0.0105(3) 0.0681(13) Uani 1 1 d . . . . .
H51A H 0.356072 0.694807 0.003190 0.102 Uiso 1 1 calc GR . . . .
H51B H 0.299999 0.601129 0.034506 0.102 Uiso 1 1 calc GR . . . .
H51C H 0.417876 0.607271 -0.041849 0.102 Uiso 1 1 calc GR . . . .
C52 C 0.4381(2) 0.50634(18) 0.28599(17) 0.0331(6) Uani 1 1 d . . . . .
H52A H 0.466936 0.440716 0.296568 0.050 Uiso 1 1 calc GR . . . .
H52B H 0.347646 0.517201 0.300041 0.050 Uiso 1 1 calc GR . . . .
H52C H 0.466766 0.539152 0.318488 0.050 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.06614(9) 0.09846(8) 0.38405(6) 0.0648(2) Uani 1 1 d . . . . .
Cl2 Cl 0.10351(9) 0.01589(8) 0.24012(7) 0.0707(3) Uani 1 1 d . . . . .
C54 C 0.1711(3) 0.0606(3) 0.2977(3) 0.0601(10) Uani 1 1 d . . . . .
H54A H 0.212025 0.112386 0.264383 0.072 Uiso 1 1 calc R . . . .
H54B H 0.235738 0.013139 0.313736 0.072 Uiso 1 1 calc R . . . .
S1 S 0.41062(6) 0.24779(4) 0.23003(4) 0.02838(13) Uani 1 1 d . . . . .
F1 F 0.23764(16) 0.37403(13) 0.29642(12) 0.0508(5) Uani 1 1 d . . . . .
F2 F 0.2767(2) 0.38948(13) 0.16857(13) 0.0651(6) Uani 1 1 d . . . . .
F3 F 0.1738(2) 0.28530(16) 0.24226(19) 0.0806(8) Uani 1 1 d . . . . .
O1 O 0.49810(18) 0.30442(13) 0.22933(13) 0.0390(5) Uani 1 1 d . . . . .
O2 O 0.3767(2) 0.18558(13) 0.30265(12) 0.0388(5) Uani 1 1 d . . . . .
O3 O 0.4313(3) 0.20942(14) 0.15799(13) 0.0566(7) Uani 1 1 d . . . . .
C53 C 0.2686(3) 0.32851(19) 0.23435(19) 0.0373(6) Uani 1 1 d . . . . .
H5 H 0.6778(15) 0.366(2) 0.184(2) 0.045 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.017(2) . ?
Au1 C28 2.016(2) . ?
N1 C1 1.351(3) . ?
N1 C3 1.386(3) . ?
N1 C4 1.447(3) . ?
N2 C1 1.352(3) . ?
N2 C2 1.386(3) . ?
N2 C16 1.443(3) . ?
N3 C28 1.355(3) . ?
N3 C29 1.397(3) . ?
N3 C44 1.442(3) . ?
N4 C28 1.339(3) . ?
N4 C30 1.395(3) . ?
N4 C35 1.440(3) . ?
N5 C29 1.373(3) . ?
N5 C31 1.480(3) . ?
C2 C3 1.347(3) . ?
C4 C5 1.400(3) . ?
C4 C9 1.407(3) . ?
C5 C6 1.394(3) . ?
C5 C13 1.523(3) . ?
C6 C7 1.389(4) . ?
C7 C8 1.379(4) . ?
C8 C9 1.392(3) . ?
C9 C10 1.520(3) . ?
C10 C11 1.535(3) . ?
C10 C12 1.533(3) . ?
C13 C14 1.510(4) . ?
C13 C15 1.493(4) . ?
C16 C17 1.400(3) . ?
C16 C21 1.399(3) . ?
C17 C18 1.397(3) . ?
C17 C25 1.516(3) . ?
C18 C19 1.382(4) . ?
C19 C20 1.385(4) . ?
C20 C21 1.393(3) . ?
C21 C22 1.519(3) . ?
C22 C23 1.532(4) . ?
C22 C24 1.522(3) . ?
C25 C26 1.522(4) . ?
C25 C27 1.525(4) . ?
C29 C30 1.364(3) . ?
C31 C32 1.528(3) . ?
C31 C33 1.526(4) . ?
C31 C34 1.521(4) . ?
C35 C36 1.395(3) . ?
C35 C40 1.395(3) . ?
C36 C37 1.391(3) . ?
C36 C42 1.507(4) . ?
C37 C38 1.385(4) . ?
C38 C39 1.388(4) . ?
C38 C43 1.508(3) . ?
C39 C40 1.395(3) . ?
C40 C41 1.501(3) . ?
C44 C45 1.391(4) . ?
C44 C49 1.389(4) . ?
C45 C46 1.392(4) . ?
C45 C52 1.503(4) . ?
C46 C47 1.388(5) . ?
C47 C48 1.372(5) . ?
C47 C51 1.518(4) . ?
C48 C49 1.396(4) . ?
C49 C50 1.501(4) . ?
Cl1 C54 1.746(4) . ?
Cl2 C54 1.735(4) . ?
S1 O1 1.435(2) . ?
S1 O2 1.435(2) . ?
S1 O3 1.428(2) . ?
S1 C53 1.822(3) . ?
F1 C53 1.321(4) . ?
F2 C53 1.327(4) . ?
F3 C53 1.334(4) . ?

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
C28 Au1 C1 178.59(8) . . ?
C1 N1 C3 111.01(18) . . ?
C1 N1 C4 122.69(18) . . ?
C3 N1 C4 126.26(18) . . ?
C1 N2 C2 111.13(18) . . ?
C1 N2 C16 122.83(18) . . ?
C2 N2 C16 126.03(18) . . ?
C28 N3 C29 111.35(18) . . ?
C28 N3 C44 124.15(18) . . ?
C29 N3 C44 124.49(18) . . ?
C28 N4 C30 111.30(19) . . ?
C28 N4 C35 124.62(19) . . ?
C30 N4 C35 124.06(18) . . ?
C29 N5 C31 123.01(19) . . ?
N1 C1 Au1 126.66(16) . . ?
N1 C1 N2 104.65(18) . . ?
N2 C1 Au1 128.69(16) . . ?
C3 C2 N2 106.51(19) . . ?
C2 C3 N1 106.7(2) . . ?
C5 C4 N1 118.1(2) . . ?
C5 C4 C9 123.6(2) . . ?
C9 C4 N1 118.3(2) . . ?
C4 C5 C13 122.0(2) . . ?
C6 C5 C4 117.0(2) . . ?
C6 C5 C13 121.0(2) . . ?
C7 C6 C5 120.6(2) . . ?
C8 C7 C6 120.9(2) . . ?
C7 C8 C9 121.2(2) . . ?
C4 C9 C10 121.9(2) . . ?
C8 C9 C4 116.6(2) . . ?
C8 C9 C10 121.5(2) . . ?
C9 C10 C11 111.24(19) . . ?
C9 C10 C12 113.4(2) . . ?
C12 C10 C11 109.1(2) . . ?
C14 C13 C5 113.4(2) . . ?
C15 C13 C5 110.5(2) . . ?
C15 C13 C14 110.2(3) . . ?
C17 C16 N2 117.8(2) . . ?
C21 C16 N2 118.5(2) . . ?
C21 C16 C17 123.6(2) . . ?
C16 C17 C25 122.3(2) . . ?
C18 C17 C16 116.7(2) . . ?
C18 C17 C25 121.1(2) . . ?
C19 C18 C17 121.3(2) . . ?
C18 C19 C20 120.3(2) . . ?
C19 C20 C21 121.2(2) . . ?
C16 C21 C22 122.3(2) . . ?
C20 C21 C16 116.9(2) . . ?
C20 C21 C22 120.8(2) . . ?
C21 C22 C23 111.5(2) . . ?
C21 C22 C24 111.1(2) . . ?
C24 C22 C23 111.1(2) . . ?
C17 C25 C26 111.5(2) . . ?
C17 C25 C27 110.5(2) . . ?
C26 C25 C27 111.6(3) . . ?
N3 C28 Au1 126.51(16) . . ?
N4 C28 Au1 128.36(16) . . ?
N4 C28 N3 105.11(18) . . ?
N5 C29 N3 118.7(2) . . ?
C30 C29 N3 105.6(2) . . ?
C30 C29 N5 135.6(2) . . ?
C29 C30 N4 106.64(19) . . ?
N5 C31 C32 105.56(19) . . ?
N5 C31 C33 112.0(2) . . ?
N5 C31 C34 109.0(2) . . ?
C33 C31 C32 109.7(2) . . ?
C34 C31 C32 108.6(2) . . ?
C34 C31 C33 111.7(2) . . ?
C36 C35 N4 118.5(2) . . ?
C40 C35 N4 119.1(2) . . ?
C40 C35 C36 122.4(2) . . ?
C35 C36 C42 121.3(2) . . ?
C37 C36 C35 117.5(2) . . ?
C37 C36 C42 121.2(2) . . ?
C38 C37 C36 122.2(2) . . ?
C37 C38 C39 118.6(2) . . ?
C37 C38 C43 121.3(2) . . ?
C39 C38 C43 120.1(2) . . ?
C38 C39 C40 121.7(2) . . ?
C35 C40 C39 117.7(2) . . ?
C35 C40 C41 121.6(2) . . ?
C39 C40 C41 120.8(2) . . ?
C45 C44 N3 118.2(2) . . ?
C49 C44 N3 118.8(2) . . ?
C49 C44 C45 123.0(2) . . ?
C44 C45 C46 116.9(3) . . ?
C44 C45 C52 121.1(2) . . ?
C46 C45 C52 122.1(3) . . ?
C47 C46 C45 122.0(3) . . ?
C46 C47 C51 120.6(3) . . ?
C48 C47 C46 119.0(2) . . ?
C48 C47 C51 120.4(3) . . ?
C47 C48 C49 121.7(3) . . ?
C44 C49 C48 117.4(3) . . ?
C44 C49 C50 121.3(2) . . ?
C48 C49 C50 121.3(3) . . ?
Cl2 C54 Cl1 113.5(2) . . ?
O1 S1 O2 114.82(13) . . ?
O1 S1 C53 103.08(12) . . ?
O2 S1 C53 102.22(14) . . ?
O3 S1 O1 115.88(15) . . ?
O3 S1 O2 114.45(13) . . ?
O3 S1 C53 103.86(14) . . ?
F1 C53 S1 112.32(19) . . ?
F1 C53 F2 107.5(2) . . ?
F1 C53 F3 106.3(3) . . ?
F2 C53 S1 112.3(2) . . ?
F2 C53 F3 107.2(3) . . ?
F3 C53 S1 110.9(2) . . ?

_olex2_date_sample_data_collection 2020-09-29
_olex2_exptl_crystal_mounting_method 'mounted on LithoLoop'
_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 1.757
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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_sv340
_database_code_depnum_ccdc_archive 'CCDC 2179509'
loop_
_audit_author_name
_audit_author_address
'Kristof Van Hecke'
;Ghent University
Belgium
;
_audit_update_record             
;
2022-06-16 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_audit_creation_date             2021-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H43 Au Cl N3, C H Cl3'
_chemical_formula_sum            'C31 H44 Au Cl4 N3'
_chemical_formula_weight         797.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H42 Au Cl N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   10.3776(4)
_cell_length_b                   12.6358(8)
_cell_length_c                   15.3266(11)
_cell_angle_alpha                66.624(6)
_cell_angle_beta                 72.414(5)
_cell_angle_gamma                68.894(5)
_cell_volume                     1691.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4406
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      72.5590
_cell_measurement_theta_min      3.9350
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.363
_exptl_absorpt_coefficient_mu    11.259
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             796
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -6 -9 0.0315
-2 -3 -10 0.0322
3 8 1 0.0370
-5 -6 0 0.0119
6 3 -2 0.0171
4 7 8 0.0246
0 -3 7 0.0169
1 -1 -9 0.0352
1 5 -5 0.0429
-3 -7 1 0.0140
-2 2 8 0.0151
5 -2 -4 0.0317

_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.041
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
-3.2994 -5.7312 -9.1879 -0.1465 -0.6146 -0.7751
-2.3140 -2.9470 -9.9245 -0.0605 -0.2562 -0.9647
2.9972 7.5872 0.6207 0.2268 0.9463 -0.2305
-5.1734 -5.6950 0.4244 -0.6629 -0.6998 0.2661
5.8247 3.0209 -1.6874 0.8823 0.3658 -0.2962
3.6274 6.9621 7.9562 0.1871 0.7834 0.5927
-0.3512 -3.0581 6.9660 -0.1119 -0.4643 0.8786
1.2588 -1.4982 -8.7417 0.4448 -0.1074 -0.8892
1.4501 5.1553 -4.5172 0.1681 0.6997 -0.6943
-2.6712 -7.1548 0.7215 -0.2176 -0.9074 0.3596
-2.4859 1.6817 7.6832 -0.6259 0.1507 0.7652
4.6642 -1.7831 -4.1201 0.9030 -0.2166 -0.3710

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25936
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.909
_diffrn_reflns_theta_min         3.197
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_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 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  32.00   1.00    1.00    --  -41.43  57.00   0.00  102
  2  ω    -74.00  35.00   1.00    1.00    --  -41.43  77.00-150.00  109
  3  ω   -114.00 -13.00   1.00    1.00    --  -41.43 -57.00  90.00  101
  4  ω     17.00 116.00   1.00    1.00    --   41.43  38.00-120.00   99
  5  ω      8.00  42.00   1.00    1.00    --   41.43  80.00  50.27   34
  6  ω     80.00 178.00   1.00    2.00    --  106.01  45.00 150.00   98
  7  ω     33.00 112.00   1.00    2.00    --  106.01-125.00  90.00   79
  8  ω     24.00 159.00   1.00    2.00    --  106.01 -15.00-180.00  135
  9  ω     77.00 178.00   1.00    2.00    --  106.01  62.00-134.04  101
 10  ω     34.00 135.00   1.00    2.00    --  106.01 -61.00-120.00  101
 11  ω     33.00 112.00   1.00    2.00    --  106.01-125.00-180.00   79
 12  ω     33.00 132.00   1.00    2.00    --  106.01 -45.00 120.00   99
 13  ω     34.00 135.00   1.00    2.00    --  106.01 -61.00   0.00  101
 14  ω     27.00 108.00   1.00    2.00    --  106.01-105.00 -29.42   81
 15  ω    103.00 178.00   1.00    2.00    --  106.01  77.00-180.00   75
 16  ω     28.00 108.00   1.00    2.00    --  106.01-106.00-126.74   80
 17  ω      6.00  82.00   1.00    1.00    --   41.43 -99.00  90.00   76
 18  ω      6.00  32.00   1.00    1.00    --   41.43  85.00-141.51   26
 19  ω      9.00  42.00   1.00    1.00    --   41.43  78.00 -31.90   33
 20  ω      7.00  34.00   1.00    1.00    --   41.43  83.00  79.87   27
 21  ω     13.00 114.00   1.00    1.00    --   41.43  57.00 -30.00  101
 22  ω     80.00 178.00   1.00    2.00    --  106.01  45.00  60.00   98
 23  ω     75.00 124.00   1.00    2.00    --  106.01  70.00 -30.51   49
 24  ω     53.00 178.00   1.00    2.00    --  106.01  15.00   0.00  125
 25  ω     77.00 178.00   1.00    2.00    --  106.01  59.00 -95.09  101
 26  ω     78.00 178.00   1.00    2.00    --  106.01  54.00  17.44  100
 27  ω     77.00 178.00   1.00    2.00    --  106.01  61.00-180.00  101
 28  ω     76.00 178.00   1.00    2.00    --  106.01  64.00  97.44  102
;
_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      0.1618014000
_diffrn_orient_matrix_UB_12      -0.0322223000
_diffrn_orient_matrix_UB_13      -0.0220576000
_diffrn_orient_matrix_UB_21      -0.0068323000
_diffrn_orient_matrix_UB_22      0.1282923000
_diffrn_orient_matrix_UB_23      -0.0106830000
_diffrn_orient_matrix_UB_31      0.0012807000
_diffrn_orient_matrix_UB_32      -0.0397812000
_diffrn_orient_matrix_UB_33      0.1087195000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                5115
_reflns_number_total             6711
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     51.08
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.550
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6711
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.021
_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)+(0.0604P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1363
_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. Restrained distances
 N3-H3
 0.88 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C4(H4), C13(H13), C16(H16), C25(H25), C28(H28), C31(H31)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C10(H10), C11(H11), C21(H21), C22(H22), C23(H23)
3.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.54940(4) 0.73923(3) 0.74331(3) 0.03106(12) Uani 1 1 d . . . . .
Cl1 Cl 0.31165(16) 0.77918(16) 0.75312(15) 0.0286(4) Uani 1 1 d . . . . .
N1 N 0.8482(6) 0.5899(6) 0.7465(5) 0.0289(14) Uani 1 1 d . . . . .
N2 N 0.8349(6) 0.7771(6) 0.7014(5) 0.0293(14) Uani 1 1 d . . . . .
N3 N 1.0959(7) 0.4962(7) 0.7357(7) 0.0403(18) Uani 1 1 d D . . . .
C1 C 0.7571(8) 0.7014(7) 0.7308(6) 0.0274(17) Uani 1 1 d . . . . .
C2 C 0.9769(8) 0.7137(8) 0.6992(6) 0.0319(18) Uani 1 1 d . . . . .
H2 H 1.053575 0.747002 0.681178 0.038 Uiso 1 1 calc R . . . .
C3 C 0.9842(8) 0.5966(8) 0.7277(7) 0.0328(18) Uani 1 1 d . . . . .
C4 C 1.2339(8) 0.5084(8) 0.7295(7) 0.038(2) Uani 1 1 d . . . . .
H4 H 1.224050 0.556656 0.770577 0.046 Uiso 1 1 calc R . . . .
C5 C 1.2968(9) 0.5701(9) 0.6244(7) 0.047(2) Uani 1 1 d . . . . .
H5A H 1.343495 0.510570 0.590840 0.070 Uiso 1 1 calc GR . . . .
H5B H 1.365392 0.607151 0.624004 0.070 Uiso 1 1 calc GR . . . .
H5C H 1.221601 0.631992 0.591504 0.070 Uiso 1 1 calc GR . . . .
C6 C 1.3293(9) 0.3820(9) 0.7682(9) 0.054(3) Uani 1 1 d . . . . .
H6A H 1.285824 0.342064 0.834049 0.081 Uiso 1 1 calc GR . . . .
H6B H 1.420772 0.387306 0.769148 0.081 Uiso 1 1 calc GR . . . .
H6C H 1.342321 0.335768 0.726339 0.081 Uiso 1 1 calc GR . . . .
C7 C 0.8038(8) 0.4819(7) 0.7891(7) 0.0314(18) Uani 1 1 d . . . . .
C8 C 0.7772(8) 0.4342(8) 0.8900(7) 0.0349(19) Uani 1 1 d . . . . .
C9 C 0.7221(9) 0.3344(7) 0.9310(8) 0.039(2) Uani 1 1 d . . . . .
H9 H 0.703237 0.298591 0.999261 0.046 Uiso 1 1 calc R . . . .
C10 C 0.6952(9) 0.2882(8) 0.8716(8) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.654355 0.223064 0.900023 0.056 Uiso 1 1 calc R . . . .
C11 C 0.7271(9) 0.3355(8) 0.7720(8) 0.042(2) Uani 1 1 d . . . . .
H11 H 0.710761 0.300639 0.733118 0.050 Uiso 1 1 calc R . . . .
C12 C 0.7818(8) 0.4319(8) 0.7286(7) 0.0350(19) Uani 1 1 d . . . . .
C13 C 0.8145(9) 0.4876(8) 0.6164(7) 0.040(2) Uani 1 1 d . . . . .
H13 H 0.867191 0.547600 0.599701 0.048 Uiso 1 1 calc R . . . .
C14 C 0.6802(11) 0.5512(9) 0.5784(8) 0.051(3) Uani 1 1 d . . . . .
H14A H 0.622426 0.495644 0.600184 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.701235 0.580777 0.507583 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.628844 0.619013 0.602753 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.9060(9) 0.3917(9) 0.5700(8) 0.044(2) Uani 1 1 d . . . . .
H15A H 0.993618 0.351985 0.595310 0.066 Uiso 1 1 calc GR . . . .
H15B H 0.927534 0.429093 0.499674 0.066 Uiso 1 1 calc GR . . . .
H15C H 0.855545 0.332410 0.585060 0.066 Uiso 1 1 calc GR . . . .
C16 C 0.8041(10) 0.4858(8) 0.9534(7) 0.042(2) Uani 1 1 d . . . . .
H16 H 0.849366 0.551453 0.910833 0.050 Uiso 1 1 calc R . . . .
C17 C 0.6665(12) 0.5400(10) 1.0112(8) 0.053(3) Uani 1 1 d . . . . .
H17A H 0.605893 0.602860 0.966781 0.080 Uiso 1 1 calc GR . . . .
H17B H 0.685508 0.574574 1.051440 0.080 Uiso 1 1 calc GR . . . .
H17C H 0.619408 0.477367 1.052628 0.080 Uiso 1 1 calc GR . . . .
C18 C 0.9034(10) 0.3923(9) 1.0208(8) 0.050(3) Uani 1 1 d . . . . .
H18A H 0.857494 0.330802 1.067245 0.075 Uiso 1 1 calc GR . . . .
H18B H 0.927085 0.431033 1.055730 0.075 Uiso 1 1 calc GR . . . .
H18C H 0.989450 0.354968 0.982760 0.075 Uiso 1 1 calc GR . . . .
C19 C 0.7793(8) 0.9042(7) 0.6709(6) 0.0312(18) Uani 1 1 d . . . . .
C20 C 0.7627(8) 0.9633(7) 0.5737(7) 0.0324(18) Uani 1 1 d . . . . .
C21 C 0.7033(8) 1.0869(7) 0.5457(7) 0.0353(19) Uani 1 1 d . . . . .
H21 H 0.688684 1.130308 0.481201 0.042 Uiso 1 1 calc R . . . .
C22 C 0.6651(8) 1.1468(8) 0.6134(8) 0.043(2) Uani 1 1 d . . . . .
H22 H 0.622428 1.230839 0.594607 0.051 Uiso 1 1 calc R . . . .
C23 C 0.6880(9) 1.0865(8) 0.7057(7) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.664247 1.130286 0.749083 0.044 Uiso 1 1 calc R . . . .
C24 C 0.7449(8) 0.9638(7) 0.7381(6) 0.0334(18) Uani 1 1 d . . . . .
C25 C 0.7733(10) 0.8978(8) 0.8411(7) 0.040(2) Uani 1 1 d . . . . .
H25 H 0.805554 0.809963 0.850242 0.048 Uiso 1 1 calc R . . . .
C26 C 0.8929(10) 0.9308(10) 0.8542(8) 0.051(3) Uani 1 1 d . . . . .
H26A H 0.868869 1.017947 0.838497 0.076 Uiso 1 1 calc GR . . . .
H26B H 0.979631 0.904284 0.810958 0.076 Uiso 1 1 calc GR . . . .
H26C H 0.906593 0.891437 0.921393 0.076 Uiso 1 1 calc GR . . . .
C27 C 0.6439(10) 0.9190(11) 0.9164(8) 0.056(3) Uani 1 1 d . . . . .
H27A H 0.606172 1.005100 0.906886 0.085 Uiso 1 1 calc GR . . . .
H27B H 0.668019 0.876711 0.980934 0.085 Uiso 1 1 calc GR . . . .
H27C H 0.573069 0.888989 0.910477 0.085 Uiso 1 1 calc GR . . . .
C28 C 0.8087(9) 0.8975(8) 0.5003(7) 0.0363(19) Uani 1 1 d . . . . .
H28 H 0.854259 0.811534 0.533530 0.044 Uiso 1 1 calc R . . . .
C29 C 0.9184(9) 0.9459(9) 0.4149(7) 0.039(2) Uani 1 1 d . . . . .
H29A H 0.878404 1.031331 0.382501 0.059 Uiso 1 1 calc GR . . . .
H29B H 0.945546 0.901993 0.368965 0.059 Uiso 1 1 calc GR . . . .
H29C H 1.001441 0.935368 0.438605 0.059 Uiso 1 1 calc GR . . . .
C30 C 0.6809(9) 0.9014(9) 0.4663(7) 0.044(2) Uani 1 1 d . . . . .
H30A H 0.638017 0.984027 0.429019 0.066 Uiso 1 1 calc GR . . . .
H30B H 0.611806 0.872321 0.522737 0.066 Uiso 1 1 calc GR . . . .
H30C H 0.711776 0.850257 0.425528 0.066 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.1855(3) 0.9642(3) 0.9361(2) 0.0670(7) Uani 1 1 d . . . . .
Cl3 Cl 0.0742(3) 1.1825(2) 0.7902(3) 0.0620(8) Uani 1 1 d . . . . .
Cl4 Cl 0.3734(2) 1.0695(2) 0.7685(2) 0.0540(6) Uani 1 1 d . . . . .
C31 C 0.2082(9) 1.0446(9) 0.8128(7) 0.044(2) Uani 1 1 d . . . . .
H31 H 0.199146 0.996348 0.777829 0.053 Uiso 1 1 calc R . . . .
H3 H 1.079(11) 0.426(4) 0.768(7) 0.053 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.3031(17) . ?
Au1 C1 1.998(8) . ?
N1 C1 1.359(10) . ?
N1 C3 1.379(10) . ?
N1 C7 1.437(10) . ?
N2 C1 1.328(10) . ?
N2 C2 1.398(10) . ?
N2 C19 1.425(10) . ?
N3 C3 1.368(10) . ?
N3 C4 1.465(10) . ?
C2 C3 1.346(12) . ?
C4 C5 1.537(14) . ?
C4 C6 1.532(12) . ?
C7 C8 1.397(13) . ?
C7 C12 1.417(12) . ?
C8 C9 1.409(11) . ?
C8 C16 1.500(13) . ?
C9 C10 1.392(14) . ?
C10 C11 1.382(15) . ?
C11 C12 1.369(12) . ?
C12 C13 1.558(13) . ?
C13 C14 1.496(13) . ?
C13 C15 1.524(12) . ?
C16 C17 1.517(14) . ?
C16 C18 1.524(13) . ?
C19 C20 1.408(12) . ?
C19 C24 1.399(12) . ?
C20 C21 1.392(11) . ?
C20 C28 1.522(12) . ?
C21 C22 1.402(13) . ?
C22 C23 1.362(14) . ?
C23 C24 1.381(12) . ?
C24 C25 1.528(13) . ?
C25 C26 1.531(13) . ?
C25 C27 1.502(13) . ?
C28 C29 1.532(12) . ?
C28 C30 1.544(12) . ?
Cl2 C31 1.743(10) . ?
Cl3 C31 1.776(10) . ?
Cl4 C31 1.736(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Cl1 177.7(2) . . ?
C1 N1 C3 110.2(7) . . ?
C1 N1 C7 123.3(6) . . ?
C3 N1 C7 126.0(7) . . ?
C1 N2 C2 110.0(7) . . ?
C1 N2 C19 123.7(6) . . ?
C2 N2 C19 126.2(7) . . ?
C3 N3 C4 117.9(7) . . ?
N1 C1 Au1 125.4(6) . . ?
N2 C1 Au1 128.3(6) . . ?
N2 C1 N1 106.2(7) . . ?
C3 C2 N2 106.9(7) . . ?
N3 C3 N1 121.5(8) . . ?
C2 C3 N1 106.6(7) . . ?
C2 C3 N3 131.9(7) . . ?
N3 C4 C5 110.9(8) . . ?
N3 C4 C6 107.4(8) . . ?
C6 C4 C5 110.2(8) . . ?
C8 C7 N1 117.6(7) . . ?
C8 C7 C12 122.8(8) . . ?
C12 C7 N1 119.5(8) . . ?
C7 C8 C9 117.1(8) . . ?
C7 C8 C16 122.5(8) . . ?
C9 C8 C16 120.5(9) . . ?
C10 C9 C8 120.1(9) . . ?
C11 C10 C9 121.1(8) . . ?
C12 C11 C10 121.1(9) . . ?
C7 C12 C13 120.9(8) . . ?
C11 C12 C7 117.8(9) . . ?
C11 C12 C13 121.3(8) . . ?
C14 C13 C12 109.8(8) . . ?
C14 C13 C15 111.0(8) . . ?
C15 C13 C12 110.9(8) . . ?
C8 C16 C17 110.3(8) . . ?
C8 C16 C18 111.7(8) . . ?
C17 C16 C18 110.5(9) . . ?
C20 C19 N2 117.8(7) . . ?
C24 C19 N2 118.7(8) . . ?
C24 C19 C20 123.4(7) . . ?
C19 C20 C28 122.6(7) . . ?
C21 C20 C19 117.3(8) . . ?
C21 C20 C28 120.1(8) . . ?
C20 C21 C22 119.6(9) . . ?
C23 C22 C21 121.1(8) . . ?
C22 C23 C24 122.0(9) . . ?
C19 C24 C25 122.0(8) . . ?
C23 C24 C19 116.6(8) . . ?
C23 C24 C25 121.4(8) . . ?
C24 C25 C26 110.2(8) . . ?
C27 C25 C24 112.6(8) . . ?
C27 C25 C26 111.5(8) . . ?
C20 C28 C29 111.5(7) . . ?
C20 C28 C30 111.0(7) . . ?
C29 C28 C30 111.8(8) . . ?
Cl2 C31 Cl3 110.0(6) . . ?
Cl4 C31 Cl2 111.8(5) . . ?
Cl4 C31 Cl3 110.7(6) . . ?

_olex2_date_sample_data_collection 2020-11-16
_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.285
_oxdiff_exptl_absorpt_empirical_full_min 0.726
####################################################################### 
# 
# 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_sv325-2
_database_code_depnum_ccdc_archive 'CCDC 2179508'
loop_
_audit_author_name
_audit_author_address
'Kristof Van Hecke'
;Ghent University
Belgium
;
_audit_update_record             
;
2022-06-16 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_audit_creation_date             2021-04-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H79 Au N5, C H Cl3, C F3 O3 S'
_chemical_formula_sum            'C59 H80 Au Cl3 F3 N5 O3 S'
_chemical_formula_weight         1299.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C58 H80 N4 Au F3 O3 S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   10.14820(10)
_cell_length_b                   22.3169(2)
_cell_length_c                   27.6757(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.7580(10)
_cell_angle_gamma                90
_cell_volume                     6246.29(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21597
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.7260
_cell_measurement_theta_min      3.1820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.354
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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            'light colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2664
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 9 -12 0.0183
6 -4 4 0.0394
-3 -9 12 0.0799
-6 5 -5 0.0664
4 11 -4 0.0147
-3 4 16 0.0823
-4 -9 8 0.0733
1 -8 -15 0.0370

_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.094
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
3.5660 8.5168 -11.5396 -0.0404 -0.1650 0.9855
5.9142 -4.4085 4.3685 0.2232 0.9330 0.2824
-3.0537 -8.9701 12.0085 0.0608 0.2505 -0.9662
-5.8533 4.5941 -4.6165 -0.2245 -0.9384 -0.2627
3.9526 11.3777 -3.5349 0.4431 -0.1052 0.8903
-2.6415 4.0430 16.2310 0.7886 -0.1894 -0.5850
-4.3732 -9.2895 7.8396 -0.1830 0.0428 -0.9822
1.0675 -8.3717 -14.5822 -0.9462 0.2268 0.2306

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            47542
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.071
_diffrn_reflns_theta_min         2.547
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    3.30    --  -41.68  38.00 -60.00   99
  2  ω     27.00  98.00   1.00    3.30    --   41.68-125.00-150.00   71
  3  ω    -33.00  66.00   1.00    3.30    --   41.68 -38.00  60.00   99
  4  ω     77.00 178.00   1.00   20.50    --  106.01  61.00 -90.00  101
  5  ω     23.00 107.00   1.00   20.50    --  106.01 -94.00 120.00   84
  6  ω     33.00 112.00   1.00   20.50    --  106.01-125.00  90.00   79
  7  ω    103.00 178.00   1.00   20.50    --  106.01  77.00-180.00   75
  8  ω     33.00 132.00   1.00   20.50    --  106.01 -45.00 120.00   99
  9  ω     78.00 178.00   1.00   20.50    --  106.01  30.00 -30.00  100
 10  ω   -115.00 -14.00   1.00    3.30    --  -41.68 -57.00   0.00  101
 11  ω   -115.00 -14.00   1.00    3.30    --  -41.68 -57.00-120.00  101
 12  ω     14.00 115.00   1.00    3.30    --   41.68  57.00-180.00  101
 13  ω     78.00 167.00   1.00   20.50    --  106.01  30.00  60.00   89
 14  ω    103.00 178.00   1.00   20.50    --  106.01  77.00  90.00   75
;
_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      0.0352150000
_diffrn_orient_matrix_UB_12      0.0404587000
_diffrn_orient_matrix_UB_13      0.0442403000
_diffrn_orient_matrix_UB_21      0.1128183000
_diffrn_orient_matrix_UB_22      -0.0430301000
_diffrn_orient_matrix_UB_23      0.0174075000
_diffrn_orient_matrix_UB_31      0.0960671000
_diffrn_orient_matrix_UB_32      0.0357652000
_diffrn_orient_matrix_UB_33      -0.0293149000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                10741
_reflns_number_total             12437
_reflns_odcompleteness_completeness 99.85
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         12437
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.019
_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)+(0.0271P)²+3.8015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0650
_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
 N3-H3
 0.88 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C4(H4), C13(H13), C16(H16), C25(H25), C28(H28), C40(H40), C43(H43), C52(H52),
 C55(H55), C58(H58)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C10(H10), C11(H11), C21(H21), C22(H22), C23(H23), C32(H32),
 C33(H33), C36(H36), C37(H37), C38(H38), C48(H48), C49(H49), C50(H50)
3.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.70808(2) 0.26487(2) 0.58744(2) 0.01891(4) Uani 1 1 d . . . . .
N1 N 0.5832(2) 0.20442(10) 0.49304(7) 0.0182(4) Uani 1 1 d . . . . .
N2 N 0.5265(2) 0.27813(10) 0.44509(7) 0.0192(4) Uani 1 1 d . . . . .
N3 N 0.5864(2) 0.36449(11) 0.49532(8) 0.0241(5) Uani 1 1 d D . . . .
N4 N 0.7945(2) 0.24687(10) 0.69496(8) 0.0216(4) Uani 1 1 d . . . . .
N5 N 0.8648(3) 0.33036(11) 0.66939(8) 0.0267(5) Uani 1 1 d . . . . .
C1 C 0.5286(2) 0.21861(12) 0.44924(9) 0.0202(5) Uani 1 1 d . . . . .
H1 H 0.496468 0.190973 0.424952 0.024 Uiso 1 1 calc R . . . .
C2 C 0.6212(2) 0.25638(12) 0.51935(9) 0.0210(5) Uani 1 1 d . . . . .
C3 C 0.5834(2) 0.30251(12) 0.48849(9) 0.0203(5) Uani 1 1 d . . . . .
C4 C 0.6842(3) 0.39840(13) 0.46937(11) 0.0286(6) Uani 1 1 d . . . . .
H4 H 0.664836 0.391096 0.433840 0.034 Uiso 1 1 calc R . . . .
C5 C 0.8258(3) 0.37821(15) 0.48360(14) 0.0397(8) Uani 1 1 d . . . . .
H5A H 0.833600 0.335138 0.477577 0.060 Uiso 1 1 calc GR . . . .
H5B H 0.848159 0.386409 0.518096 0.060 Uiso 1 1 calc GR . . . .
H5C H 0.886541 0.400134 0.464268 0.060 Uiso 1 1 calc GR . . . .
C6 C 0.6649(4) 0.46469(14) 0.47873(13) 0.0387(7) Uani 1 1 d . . . . .
H6A H 0.573211 0.475869 0.468811 0.058 Uiso 1 1 calc GR . . . .
H6B H 0.724812 0.488015 0.460050 0.058 Uiso 1 1 calc GR . . . .
H6C H 0.684119 0.472998 0.513364 0.058 Uiso 1 1 calc GR . . . .
C7 C 0.4676(3) 0.31049(12) 0.40321(9) 0.0193(5) Uani 1 1 d . . . . .
C8 C 0.3370(3) 0.32966(12) 0.40396(9) 0.0208(5) Uani 1 1 d . . . . .
C9 C 0.2808(3) 0.35874(13) 0.36258(10) 0.0259(6) Uani 1 1 d . . . . .
H9 H 0.191924 0.372406 0.361674 0.031 Uiso 1 1 calc R . . . .
C10 C 0.3525(3) 0.36792(13) 0.32291(10) 0.0305(6) Uani 1 1 d . . . . .
H10 H 0.312246 0.387047 0.294782 0.037 Uiso 1 1 calc R . . . .
C11 C 0.4820(3) 0.34950(14) 0.32398(10) 0.0292(6) Uani 1 1 d . . . . .
H11 H 0.530488 0.356774 0.296648 0.035 Uiso 1 1 calc R . . . .
C12 C 0.5439(3) 0.32029(13) 0.36443(10) 0.0249(6) Uani 1 1 d . . . . .
C13 C 0.6869(3) 0.30071(15) 0.36452(11) 0.0316(6) Uani 1 1 d . . . . .
H13 H 0.719649 0.291680 0.398820 0.038 Uiso 1 1 calc R . . . .
C14 C 0.6971(3) 0.24289(16) 0.33506(13) 0.0394(7) Uani 1 1 d . . . . .
H14A H 0.640001 0.212120 0.347568 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.788899 0.228805 0.337877 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.668990 0.250805 0.300928 0.059 Uiso 1 1 calc GR . . . .
C15 C 0.7750(3) 0.34996(17) 0.34611(13) 0.0419(8) Uani 1 1 d . . . . .
H15A H 0.751802 0.356487 0.311425 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.867859 0.337733 0.351237 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.761767 0.387173 0.363864 0.063 Uiso 1 1 calc GR . . . .
C16 C 0.2567(3) 0.31952(12) 0.44725(10) 0.0237(5) Uani 1 1 d . . . . .
H16 H 0.312905 0.296722 0.472333 0.028 Uiso 1 1 calc R . . . .
C17 C 0.2210(4) 0.37926(15) 0.46910(14) 0.0465(9) Uani 1 1 d . . . . .
H17A H 0.302032 0.401743 0.478590 0.070 Uiso 1 1 calc GR . . . .
H17B H 0.172384 0.372210 0.497713 0.070 Uiso 1 1 calc GR . . . .
H17C H 0.165694 0.402341 0.445094 0.070 Uiso 1 1 calc GR . . . .
C18 C 0.1331(4) 0.2827(2) 0.43332(14) 0.0499(10) Uani 1 1 d . . . . .
H18A H 0.075067 0.304885 0.409578 0.075 Uiso 1 1 calc GR . . . .
H18B H 0.086396 0.274858 0.462270 0.075 Uiso 1 1 calc GR . . . .
H18C H 0.158356 0.244537 0.419132 0.075 Uiso 1 1 calc GR . . . .
C19 C 0.6058(3) 0.14301(12) 0.50880(9) 0.0207(5) Uani 1 1 d . . . . .
C20 C 0.5195(3) 0.11843(12) 0.54038(9) 0.0215(5) Uani 1 1 d . . . . .
C21 C 0.5427(3) 0.05931(13) 0.55484(10) 0.0269(6) Uani 1 1 d . . . . .
H21 H 0.487209 0.041314 0.576737 0.032 Uiso 1 1 calc R . . . .
C22 C 0.6449(3) 0.02616(13) 0.53804(11) 0.0291(6) Uani 1 1 d . . . . .
H22 H 0.658853 -0.014113 0.548358 0.035 Uiso 1 1 calc R . . . .
C23 C 0.7266(3) 0.05187(13) 0.50620(10) 0.0271(6) Uani 1 1 d . . . . .
H23 H 0.795849 0.028708 0.494581 0.033 Uiso 1 1 calc R . . . .
C24 C 0.7094(3) 0.11099(13) 0.49080(10) 0.0230(5) Uani 1 1 d . . . . .
C25 C 0.8024(3) 0.13805(14) 0.45620(11) 0.0295(6) Uani 1 1 d . . . . .
H25 H 0.769373 0.179062 0.447083 0.035 Uiso 1 1 calc R . . . .
C26 C 0.9415(3) 0.14436(19) 0.48130(14) 0.0449(8) Uani 1 1 d . . . . .
H26A H 0.938865 0.170683 0.509547 0.067 Uiso 1 1 calc GR . . . .
H26B H 1.000234 0.161629 0.458617 0.067 Uiso 1 1 calc GR . . . .
H26C H 0.974546 0.104817 0.491849 0.067 Uiso 1 1 calc GR . . . .
C27 C 0.8038(4) 0.1010(2) 0.40974(12) 0.0460(9) Uani 1 1 d . . . . .
H27A H 0.840408 0.061242 0.417573 0.069 Uiso 1 1 calc GR . . . .
H27B H 0.858611 0.121234 0.387155 0.069 Uiso 1 1 calc GR . . . .
H27C H 0.713384 0.096944 0.394727 0.069 Uiso 1 1 calc GR . . . .
C28 C 0.4008(3) 0.15269(13) 0.55553(10) 0.0257(6) Uani 1 1 d . . . . .
H28 H 0.417036 0.196247 0.549974 0.031 Uiso 1 1 calc R . . . .
C29 C 0.3806(5) 0.1447(3) 0.60831(14) 0.0669(14) Uani 1 1 d . . . . .
H29A H 0.357374 0.102881 0.614362 0.100 Uiso 1 1 calc GR . . . .
H29B H 0.308943 0.170951 0.617081 0.100 Uiso 1 1 calc GR . . . .
H29C H 0.462289 0.154999 0.627928 0.100 Uiso 1 1 calc GR . . . .
C30 C 0.2787(4) 0.1350(2) 0.52371(17) 0.0675(15) Uani 1 1 d . . . . .
H30A H 0.296978 0.137837 0.489566 0.101 Uiso 1 1 calc GR . . . .
H30B H 0.205682 0.161882 0.529856 0.101 Uiso 1 1 calc GR . . . .
H30C H 0.254404 0.093656 0.531078 0.101 Uiso 1 1 calc GR . . . .
C31 C 0.7955(3) 0.28107(12) 0.65483(9) 0.0220(5) Uani 1 1 d . . . . .
C32 C 0.8611(3) 0.27511(12) 0.73463(10) 0.0246(6) Uani 1 1 d . . . . .
H32 H 0.873227 0.260188 0.766840 0.030 Uiso 1 1 calc R . . . .
C33 C 0.9049(3) 0.32746(13) 0.71850(10) 0.0278(6) Uani 1 1 d . . . . .
H33 H 0.953855 0.356927 0.737110 0.033 Uiso 1 1 calc R . . . .
C34 C 0.8941(3) 0.38027(13) 0.63913(10) 0.0277(6) Uani 1 1 d . . . . .
C35 C 1.0146(3) 0.38028(13) 0.61801(10) 0.0293(6) Uani 1 1 d . . . . .
C36 C 1.0441(3) 0.43124(15) 0.59137(12) 0.0351(7) Uani 1 1 d . . . . .
H36 H 1.124260 0.432900 0.575981 0.042 Uiso 1 1 calc R . . . .
C37 C 0.9575(4) 0.47914(14) 0.58727(12) 0.0382(7) Uani 1 1 d . . . . .
H37 H 0.979695 0.513573 0.569478 0.046 Uiso 1 1 calc R . . . .
C38 C 0.8391(3) 0.47780(14) 0.60862(12) 0.0350(7) Uani 1 1 d . . . . .
H38 H 0.780942 0.511144 0.605145 0.042 Uiso 1 1 calc R . . . .
C39 C 0.8043(3) 0.42811(13) 0.63514(11) 0.0299(6) Uani 1 1 d . . . . .
C40 C 0.6771(3) 0.42785(15) 0.66066(12) 0.0374(7) Uani 1 1 d . . . . .
H40 H 0.656628 0.385596 0.669461 0.045 Uiso 1 1 calc R . . . .
C41 C 0.6947(4) 0.46507(18) 0.70728(13) 0.0476(9) Uani 1 1 d . . . . .
H41A H 0.765972 0.447900 0.729020 0.071 Uiso 1 1 calc GR . . . .
H41B H 0.612155 0.464694 0.723339 0.071 Uiso 1 1 calc GR . . . .
H41C H 0.717064 0.506414 0.699285 0.071 Uiso 1 1 calc GR . . . .
C42 C 0.5589(4) 0.4531(2) 0.62859(15) 0.0555(10) Uani 1 1 d . . . . .
H42A H 0.576158 0.495061 0.620711 0.083 Uiso 1 1 calc GR . . . .
H42B H 0.478910 0.450682 0.646040 0.083 Uiso 1 1 calc GR . . . .
H42C H 0.546395 0.429727 0.598595 0.083 Uiso 1 1 calc GR . . . .
C43 C 1.1099(3) 0.32761(15) 0.62249(12) 0.0371(7) Uani 1 1 d . . . . .
H43 H 1.096647 0.306570 0.653618 0.045 Uiso 1 1 calc R . . . .
C44 C 1.0781(4) 0.28287(16) 0.58108(14) 0.0421(8) Uani 1 1 d . . . . .
H44A H 0.985209 0.270717 0.580567 0.063 Uiso 1 1 calc GR . . . .
H44B H 1.134922 0.247525 0.586098 0.063 Uiso 1 1 calc GR . . . .
H44C H 1.093911 0.301771 0.550128 0.063 Uiso 1 1 calc GR . . . .
C45 C 1.2545(4) 0.34685(19) 0.62419(15) 0.0495(9) Uani 1 1 d . . . . .
H45A H 1.271558 0.365751 0.593361 0.074 Uiso 1 1 calc GR . . . .
H45B H 1.311517 0.311650 0.629608 0.074 Uiso 1 1 calc GR . . . .
H45C H 1.273218 0.375522 0.650693 0.074 Uiso 1 1 calc GR . . . .
C46 C 0.7332(3) 0.18877(12) 0.69796(9) 0.0211(5) Uani 1 1 d . . . . .
C47 C 0.6170(3) 0.18507(13) 0.72133(10) 0.0237(5) Uani 1 1 d . . . . .
C48 C 0.5642(3) 0.12791(13) 0.72732(10) 0.0265(6) Uani 1 1 d . . . . .
H48 H 0.486209 0.123424 0.743755 0.032 Uiso 1 1 calc R . . . .
C49 C 0.6243(3) 0.07794(13) 0.70956(11) 0.0286(6) Uani 1 1 d . . . . .
H49 H 0.587607 0.039382 0.714081 0.034 Uiso 1 1 calc R . . . .
C50 C 0.7373(3) 0.08343(13) 0.68528(11) 0.0268(6) Uani 1 1 d . . . . .
H50 H 0.775581 0.048606 0.672530 0.032 Uiso 1 1 calc R . . . .
C51 C 0.7962(3) 0.13913(12) 0.67911(9) 0.0230(5) Uani 1 1 d . . . . .
C52 C 0.9224(3) 0.14562(14) 0.65342(10) 0.0281(6) Uani 1 1 d . . . . .
H52 H 0.913430 0.182953 0.633430 0.034 Uiso 1 1 calc R . . . .
C53 C 0.9464(3) 0.09410(17) 0.61913(12) 0.0390(7) Uani 1 1 d . . . . .
H53A H 0.964060 0.057319 0.637916 0.059 Uiso 1 1 calc GR . . . .
H53B H 1.022728 0.103436 0.600956 0.059 Uiso 1 1 calc GR . . . .
H53C H 0.868014 0.088382 0.596466 0.059 Uiso 1 1 calc GR . . . .
C54 C 1.0423(3) 0.15392(17) 0.68998(12) 0.0373(7) Uani 1 1 d . . . . .
H54A H 1.029408 0.189507 0.709796 0.056 Uiso 1 1 calc GR . . . .
H54B H 1.121881 0.159030 0.672635 0.056 Uiso 1 1 calc GR . . . .
H54C H 1.052406 0.118561 0.710948 0.056 Uiso 1 1 calc GR . . . .
C55 C 0.5478(3) 0.23979(14) 0.73974(11) 0.0300(6) Uani 1 1 d . . . . .
H55 H 0.588360 0.276278 0.726154 0.036 Uiso 1 1 calc R . . . .
C56 C 0.3981(3) 0.23984(17) 0.72317(14) 0.0440(8) Uani 1 1 d . . . . .
H56A H 0.385856 0.232874 0.688126 0.066 Uiso 1 1 calc GR . . . .
H56B H 0.359804 0.278679 0.730794 0.066 Uiso 1 1 calc GR . . . .
H56C H 0.353969 0.207995 0.740123 0.066 Uiso 1 1 calc GR . . . .
C57 C 0.5654(3) 0.24370(15) 0.79504(12) 0.0350(7) Uani 1 1 d . . . . .
H57A H 0.531336 0.207093 0.809078 0.052 Uiso 1 1 calc GR . . . .
H57B H 0.516718 0.278418 0.805947 0.052 Uiso 1 1 calc GR . . . .
H57C H 0.659540 0.248106 0.805552 0.052 Uiso 1 1 calc GR . . . .
Cl1 Cl 1.11339(11) 0.48478(5) 0.71478(4) 0.0600(3) Uani 1 1 d . . . . .
Cl2 Cl 1.28847(19) 0.40206(7) 0.76676(5) 0.0998(6) Uani 1 1 d . . . . .
Cl3 Cl 1.25762(14) 0.52114(6) 0.80328(5) 0.0830(4) Uani 1 1 d . . . . .
C58 C 1.1804(4) 0.46146(17) 0.77208(14) 0.0433(8) Uani 1 1 d . . . . .
H58 H 1.106273 0.447328 0.790846 0.052 Uiso 1 1 calc R . . . .
S1 S 0.87966(7) 0.38509(3) 0.84999(2) 0.02577(14) Uani 1 1 d . . . . .
F1 F 0.6497(2) 0.35951(10) 0.88072(9) 0.0561(6) Uani 1 1 d . . . . .
F2 F 0.6415(2) 0.38478(11) 0.80588(10) 0.0599(7) Uani 1 1 d . . . . .
F3 F 0.6722(2) 0.45174(10) 0.86180(11) 0.0650(7) Uani 1 1 d . . . . .
O1 O 0.8910(2) 0.32178(10) 0.84072(8) 0.0341(5) Uani 1 1 d . . . . .
O2 O 0.9285(3) 0.40283(10) 0.89812(8) 0.0406(5) Uani 1 1 d . . . . .
O3 O 0.9163(2) 0.42355(11) 0.81175(8) 0.0359(5) Uani 1 1 d . . . . .
C59 C 0.7015(3) 0.39609(15) 0.84959(14) 0.0394(8) Uani 1 1 d . . . . .
H3 H 0.604(4) 0.3712(19) 0.5265(5) 0.047 Uiso 1 1 d DR . . . .


_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 C2 2.022(3) . ?
Au1 C31 2.030(3) . ?
N1 C1 1.329(3) . ?
N1 C2 1.406(3) . ?
N1 C19 1.451(3) . ?
N2 C1 1.333(3) . ?
N2 C3 1.399(3) . ?
N2 C7 1.451(3) . ?
N3 C3 1.396(3) . ?
N3 C4 1.480(4) . ?
N4 C31 1.348(3) . ?
N4 C32 1.392(3) . ?
N4 C46 1.443(3) . ?
N5 C31 1.350(3) . ?
N5 C33 1.388(3) . ?
N5 C34 1.439(4) . ?
C2 C3 1.372(4) . ?
C4 C5 1.526(4) . ?
C4 C6 1.517(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.392(4) . ?
C8 C9 1.397(4) . ?
C8 C16 1.520(4) . ?
C9 C10 1.382(4) . ?
C10 C11 1.375(5) . ?
C11 C12 1.399(4) . ?
C12 C13 1.515(4) . ?
C13 C14 1.535(5) . ?
C13 C15 1.531(4) . ?
C16 C17 1.520(4) . ?
C16 C18 1.523(4) . ?
C19 C20 1.399(4) . ?
C19 C24 1.397(4) . ?
C20 C21 1.393(4) . ?
C20 C28 1.515(4) . ?
C21 C22 1.385(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.393(4) . ?
C24 C25 1.525(4) . ?
C25 C26 1.527(4) . ?
C25 C27 1.529(5) . ?
C28 C29 1.503(5) . ?
C28 C30 1.512(4) . ?
C32 C33 1.339(4) . ?
C34 C35 1.399(5) . ?
C34 C39 1.402(5) . ?
C35 C36 1.401(4) . ?
C35 C43 1.520(5) . ?
C36 C37 1.382(5) . ?
C37 C38 1.382(5) . ?
C38 C39 1.391(4) . ?
C39 C40 1.522(5) . ?
C40 C41 1.532(5) . ?
C40 C42 1.539(5) . ?
C43 C44 1.534(5) . ?
C43 C45 1.526(5) . ?
C46 C47 1.393(4) . ?
C46 C51 1.401(4) . ?
C47 C48 1.399(4) . ?
C47 C55 1.518(4) . ?
C48 C49 1.381(4) . ?
C49 C50 1.381(4) . ?
C50 C51 1.396(4) . ?
C51 C52 1.522(4) . ?
C52 C53 1.523(4) . ?
C52 C54 1.528(4) . ?
C55 C56 1.550(4) . ?
C55 C57 1.529(4) . ?
Cl1 C58 1.752(4) . ?
Cl2 C58 1.734(4) . ?
Cl3 C58 1.738(4) . ?
S1 O1 1.442(2) . ?
S1 O2 1.438(2) . ?
S1 O3 1.435(2) . ?
S1 C59 1.824(3) . ?
F1 C59 1.327(4) . ?
F2 C59 1.332(5) . ?
F3 C59 1.327(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Au1 C31 175.11(11) . . ?
C1 N1 C2 110.6(2) . . ?
C1 N1 C19 122.9(2) . . ?
C2 N1 C19 126.4(2) . . ?
C1 N2 C3 108.1(2) . . ?
C1 N2 C7 124.6(2) . . ?
C3 N2 C7 127.3(2) . . ?
C3 N3 C4 116.7(2) . . ?
C31 N4 C32 110.9(2) . . ?
C31 N4 C46 126.1(2) . . ?
C32 N4 C46 123.0(2) . . ?
C31 N5 C33 110.9(2) . . ?
C31 N5 C34 125.8(2) . . ?
C33 N5 C34 123.3(2) . . ?
N1 C1 N2 108.6(2) . . ?
N1 C2 Au1 129.75(19) . . ?
C3 C2 Au1 126.0(2) . . ?
C3 C2 N1 104.2(2) . . ?
N3 C3 N2 120.3(2) . . ?
C2 C3 N2 108.5(2) . . ?
C2 C3 N3 131.1(2) . . ?
N3 C4 C5 112.2(3) . . ?
N3 C4 C6 108.3(3) . . ?
C6 C4 C5 112.1(3) . . ?
C8 C7 N2 118.0(2) . . ?
C12 C7 N2 118.4(2) . . ?
C12 C7 C8 123.6(2) . . ?
C7 C8 C9 117.0(3) . . ?
C7 C8 C16 122.5(2) . . ?
C9 C8 C16 120.4(2) . . ?
C10 C9 C8 120.9(3) . . ?
C11 C10 C9 120.3(3) . . ?
C10 C11 C12 121.5(3) . . ?
C7 C12 C11 116.6(3) . . ?
C7 C12 C13 123.2(3) . . ?
C11 C12 C13 120.2(3) . . ?
C12 C13 C14 110.4(3) . . ?
C12 C13 C15 112.2(3) . . ?
C15 C13 C14 111.1(3) . . ?
C8 C16 C18 111.4(2) . . ?
C17 C16 C8 110.1(2) . . ?
C17 C16 C18 110.9(3) . . ?
C20 C19 N1 117.8(2) . . ?
C24 C19 N1 118.7(2) . . ?
C24 C19 C20 123.4(3) . . ?
C19 C20 C28 121.9(2) . . ?
C21 C20 C19 116.8(3) . . ?
C21 C20 C28 121.2(3) . . ?
C22 C21 C20 121.5(3) . . ?
C23 C22 C21 119.8(3) . . ?
C22 C23 C24 121.4(3) . . ?
C19 C24 C25 123.0(3) . . ?
C23 C24 C19 117.0(3) . . ?
C23 C24 C25 119.9(3) . . ?
C24 C25 C26 110.4(2) . . ?
C24 C25 C27 111.3(3) . . ?
C26 C25 C27 111.1(3) . . ?
C29 C28 C20 112.6(3) . . ?
C29 C28 C30 111.4(3) . . ?
C30 C28 C20 109.8(3) . . ?
N4 C31 Au1 128.57(19) . . ?
N4 C31 N5 104.8(2) . . ?
N5 C31 Au1 126.6(2) . . ?
C33 C32 N4 106.6(2) . . ?
C32 C33 N5 106.8(2) . . ?
C35 C34 N5 118.2(3) . . ?
C35 C34 C39 123.5(3) . . ?
C39 C34 N5 118.1(3) . . ?
C34 C35 C36 116.9(3) . . ?
C34 C35 C43 122.6(3) . . ?
C36 C35 C43 120.6(3) . . ?
C37 C36 C35 120.6(3) . . ?
C38 C37 C36 121.2(3) . . ?
C37 C38 C39 120.7(3) . . ?
C34 C39 C40 122.1(3) . . ?
C38 C39 C34 117.2(3) . . ?
C38 C39 C40 120.7(3) . . ?
C39 C40 C41 110.2(3) . . ?
C39 C40 C42 112.4(3) . . ?
C41 C40 C42 108.5(3) . . ?
C35 C43 C44 110.5(3) . . ?
C35 C43 C45 112.8(3) . . ?
C45 C43 C44 110.4(3) . . ?
C47 C46 N4 117.7(2) . . ?
C47 C46 C51 123.8(3) . . ?
C51 C46 N4 118.5(2) . . ?
C46 C47 C48 117.2(3) . . ?
C46 C47 C55 122.8(3) . . ?
C48 C47 C55 120.1(3) . . ?
C49 C48 C47 120.6(3) . . ?
C48 C49 C50 120.7(3) . . ?
C49 C50 C51 121.3(3) . . ?
C46 C51 C52 121.8(3) . . ?
C50 C51 C46 116.4(3) . . ?
C50 C51 C52 121.8(3) . . ?
C51 C52 C53 113.8(3) . . ?
C51 C52 C54 110.9(2) . . ?
C53 C52 C54 110.1(3) . . ?
C47 C55 C56 111.8(3) . . ?
C47 C55 C57 111.3(2) . . ?
C57 C55 C56 109.1(3) . . ?
Cl2 C58 Cl1 110.5(2) . . ?
Cl2 C58 Cl3 111.5(2) . . ?
Cl3 C58 Cl1 110.3(2) . . ?
O1 S1 C59 102.97(15) . . ?
O2 S1 O1 114.08(13) . . ?
O2 S1 C59 103.53(17) . . ?
O3 S1 O1 115.18(14) . . ?
O3 S1 O2 115.34(15) . . ?
O3 S1 C59 103.43(14) . . ?
F1 C59 S1 111.1(2) . . ?
F1 C59 F2 107.3(3) . . ?
F1 C59 F3 107.5(3) . . ?
F2 C59 S1 110.9(3) . . ?
F3 C59 S1 111.5(2) . . ?
F3 C59 F2 108.3(3) . . ?

_olex2_date_sample_data_collection 2020-12-07
_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_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 1.558
_oxdiff_exptl_absorpt_empirical_full_min 0.696
