#------------------------------------------------------------------------------
#$Date: 2026-03-26 01:12:46 +0100 (Thu 26 de Mar de 2026) $
#$Revision: 305179 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/07/7720743.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720743
loop_
_publ_author_name
'Rigon, Laura'
'Bouye, Fatima A.'
'Planckaert, Tom'
'Gandin, Valentina'
'Scattolin, Thomas'
'Nolan, Steven P.'
'Bracho Pozsoni, Nestor'
'Donati, Chiara'
'Tzouras, Nikolaos V.'
'Van Hecke, Kristof'
_publ_section_title
;
 Gold(I)-Indomethacin Anticancer Candidates with Anti-Breast Cancer Stem
 Cell Properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00194G
_journal_year                    2026
_chemical_formula_moiety         'C48 H55 Au Cl N3 O4, 2[CHCl3]'
_chemical_formula_sum            'C50 H57 Au Cl7 N3 O4'
_chemical_formula_weight         1209.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2026-01-08 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.540(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2428(2)
_cell_length_b                   16.2863(2)
_cell_length_c                   25.3279(4)
_cell_measurement_reflns_used    27706
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.5870
_cell_measurement_theta_min      2.8440
_cell_volume                     5287.67(14)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  83.00   1.00   25.00    --   10.17  57.00-180.00  101
  2  ω    -63.00  38.00   1.00   25.00    --   10.17 -57.00  30.00  101
  3  ω     39.00  99.00   1.00   25.00    --   10.17 178.00 -90.00   60
  4  ω    -44.00  -2.00   1.00   25.00    --  -11.42  77.00 -90.00   42
  5  ω    -84.00  17.00   1.00   25.00    --  -11.42 -57.00 -30.00  101
;
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            60694
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.772
_diffrn_reflns_theta_min         2.598
_exptl_absorpt_coefficient_mu    3.181
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             2432
_exptl_crystal_recrystallization_method 'Chloroform in hexane'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.628
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         13614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0277
_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)+(0.0193P)²+2.3864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11490
_reflns_number_total             13614
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00194g2.cif
_cod_data_source_block           fa041-2
_cod_database_code               7720743
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.742
_shelx_estimated_absorpt_t_min   0.370
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C36(H36), C37(H37),
 C39(H39), C44(H44), C45(H45), C47(H47), C48(H48)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
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'
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 0.21799(2) 0.40080(2) 0.75089(2) 0.01884(3) Uani 1 1 d . . . . .
Cl1 Cl 0.92254(6) 0.19146(5) 0.52764(4) 0.0537(2) Uani 1 1 d . . . . .
O1 O 0.28808(12) 0.41811(9) 0.68915(6) 0.0239(3) Uani 1 1 d . . . . .
O2 O 0.44426(14) 0.38418(11) 0.74223(7) 0.0352(4) Uani 1 1 d . . . . .
O3 O 0.03175(14) 0.38397(10) 0.51275(8) 0.0425(5) Uani 1 1 d . . . . .
O4 O 0.41706(15) 0.13908(10) 0.50749(8) 0.0383(4) Uani 1 1 d . . . . .
N1 N 0.11534(15) 0.44747(10) 0.83899(7) 0.0207(4) Uani 1 1 d . . . . .
N2 N 0.09994(14) 0.31868(10) 0.82143(7) 0.0184(4) Uani 1 1 d . . . . .
N3 N 0.43086(16) 0.25734(12) 0.55634(8) 0.0275(4) Uani 1 1 d . . . . .
C1 C 0.14195(17) 0.38853(12) 0.80717(9) 0.0198(5) Uani 1 1 d . . . . .
C2 C 0.04578(17) 0.33380(13) 0.86133(9) 0.0220(5) Uani 1 1 d . . . . .
C3 C 0.05579(19) 0.41512(13) 0.87231(9) 0.0241(5) Uani 1 1 d . . . . .
C4 C -0.0093(2) 0.26732(14) 0.88300(10) 0.0308(6) Uani 1 1 d . . . . .
H4A H -0.060255 0.241249 0.852819 0.046 Uiso 1 1 calc R U . . .
H4B H -0.045475 0.290568 0.908894 0.046 Uiso 1 1 calc R U . . .
H4C H 0.041382 0.226275 0.901566 0.046 Uiso 1 1 calc R U . . .
C5 C 0.0127(2) 0.46824(15) 0.90908(11) 0.0343(6) Uani 1 1 d . . . . .
H5A H 0.069703 0.498425 0.933565 0.052 Uiso 1 1 calc R U . . .
H5B H -0.022873 0.434089 0.930667 0.052 Uiso 1 1 calc R U . . .
H5C H -0.036994 0.507257 0.887248 0.052 Uiso 1 1 calc R U . . .
C6 C 0.14252(19) 0.53312(12) 0.83619(9) 0.0234(5) Uani 1 1 d . . . . .
C7 C 0.0745(2) 0.58246(14) 0.79757(10) 0.0282(5) Uani 1 1 d . . . . .
C8 C 0.1029(2) 0.66479(14) 0.79482(11) 0.0333(6) Uani 1 1 d . . . . .
H8 H 0.059342 0.700223 0.769083 0.040 Uiso 1 1 calc R U . . .
C9 C 0.1929(2) 0.69530(14) 0.82869(11) 0.0339(6) Uani 1 1 d . . . . .
H9 H 0.211066 0.751233 0.825750 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2571(2) 0.64549(13) 0.86697(10) 0.0313(6) Uani 1 1 d . . . . .
H10 H 0.318268 0.667862 0.890509 0.038 Uiso 1 1 calc R U . . .
C11 C 0.23319(19) 0.56250(13) 0.87156(9) 0.0259(5) Uani 1 1 d . . . . .
C12 C -0.0164(2) 0.54789(17) 0.70081(11) 0.0435(7) Uani 1 1 d . . . . .
H12A H -0.009743 0.604099 0.688282 0.065 Uiso 1 1 calc R U . . .
H12B H -0.079115 0.522435 0.677714 0.065 Uiso 1 1 calc R U . . .
H12C H 0.045139 0.515968 0.698537 0.065 Uiso 1 1 calc R U . . .
C13 C -0.0247(2) 0.54969(15) 0.75975(11) 0.0354(6) Uani 1 1 d . . . . .
H13 H -0.033677 0.491752 0.770843 0.042 Uiso 1 1 calc R U . . .
C14 C -0.1210(2) 0.59779(17) 0.76480(14) 0.0500(8) Uani 1 1 d . . . . .
H14A H -0.125761 0.596696 0.802784 0.075 Uiso 1 1 calc R U . . .
H14B H -0.183683 0.572734 0.741371 0.075 Uiso 1 1 calc R U . . .
H14C H -0.115262 0.654782 0.753477 0.075 Uiso 1 1 calc R U . . .
C15 C 0.4021(2) 0.48373(15) 0.89341(11) 0.0370(6) Uani 1 1 d . . . . .
H15A H 0.380302 0.458156 0.857303 0.055 Uiso 1 1 calc R U . . .
H15B H 0.444645 0.444844 0.919215 0.055 Uiso 1 1 calc R U . . .
H15C H 0.443262 0.533057 0.891205 0.055 Uiso 1 1 calc R U . . .
C16 C 0.30580(19) 0.50730(14) 0.91288(9) 0.0287(5) Uani 1 1 d . . . . .
H16 H 0.266986 0.455696 0.916266 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3384(2) 0.54701(15) 0.96942(10) 0.0354(6) Uani 1 1 d . . . . .
H17A H 0.378086 0.597227 0.967418 0.053 Uiso 1 1 calc R U . . .
H17B H 0.382011 0.508607 0.995157 0.053 Uiso 1 1 calc R U . . .
H17C H 0.276099 0.560623 0.981852 0.053 Uiso 1 1 calc R U . . .
C18 C 0.10825(17) 0.24031(12) 0.79577(9) 0.0193(5) Uani 1 1 d . . . . .
C19 C 0.19486(18) 0.19052(12) 0.81827(9) 0.0231(5) Uani 1 1 d . . . . .
C20 C 0.2036(2) 0.11807(13) 0.79072(10) 0.0287(5) Uani 1 1 d . . . . .
H20 H 0.261423 0.082823 0.804455 0.034 Uiso 1 1 calc R U . . .
C21 C 0.1300(2) 0.09634(13) 0.74380(10) 0.0300(6) Uani 1 1 d . . . . .
H21 H 0.138590 0.047110 0.725288 0.036 Uiso 1 1 calc R U . . .
C22 C 0.04439(19) 0.14525(13) 0.72360(10) 0.0283(5) Uani 1 1 d . . . . .
H22 H -0.006482 0.128705 0.691809 0.034 Uiso 1 1 calc R U . . .
C23 C 0.03132(18) 0.21908(13) 0.74931(9) 0.0243(5) Uani 1 1 d . . . . .
C24 C -0.0583(3) 0.31133(17) 0.67280(12) 0.0506(8) Uani 1 1 d . . . . .
H24A H 0.004699 0.345143 0.678448 0.076 Uiso 1 1 calc R U . . .
H24B H -0.120017 0.345843 0.659248 0.076 Uiso 1 1 calc R U . . .
H24C H -0.056325 0.268264 0.646053 0.076 Uiso 1 1 calc R U . . .
C25 C -0.0635(2) 0.27202(15) 0.72668(11) 0.0353(6) Uani 1 1 d . . . . .
H25 H -0.063831 0.317139 0.753416 0.042 Uiso 1 1 calc R U . . .
C26 C -0.1647(2) 0.2226(2) 0.72009(13) 0.0532(8) Uani 1 1 d . . . . .
H26A H -0.169675 0.181423 0.691359 0.080 Uiso 1 1 calc R U . . .
H26B H -0.224697 0.259801 0.710152 0.080 Uiso 1 1 calc R U . . .
H26C H -0.164344 0.195159 0.754565 0.080 Uiso 1 1 calc R U . . .
C27 C 0.3741(2) 0.24863(16) 0.85545(12) 0.0417(7) Uani 1 1 d . . . . .
H27A H 0.423791 0.266933 0.888916 0.063 Uiso 1 1 calc R U . . .
H27B H 0.354811 0.295188 0.830431 0.063 Uiso 1 1 calc R U . . .
H27C H 0.406227 0.205656 0.838023 0.063 Uiso 1 1 calc R U . . .
C28 C 0.27633(19) 0.21447(14) 0.86949(10) 0.0291(5) Uani 1 1 d . . . . .
H28 H 0.246279 0.258604 0.888392 0.035 Uiso 1 1 calc R U . . .
C29 C 0.3056(2) 0.14160(16) 0.90877(11) 0.0403(7) Uani 1 1 d . . . . .
H29A H 0.338432 0.098645 0.891676 0.060 Uiso 1 1 calc R U . . .
H29B H 0.242555 0.119665 0.917236 0.060 Uiso 1 1 calc R U . . .
H29C H 0.354500 0.159942 0.942495 0.060 Uiso 1 1 calc R U . . .
C30 C 0.38804(19) 0.40926(12) 0.69926(9) 0.0232(5) Uani 1 1 d . . . . .
C31 C 0.43262(19) 0.43244(15) 0.65126(10) 0.0279(5) Uani 1 1 d . . . . .
H31A H 0.401054 0.484713 0.635172 0.033 Uiso 1 1 calc R U . . .
H31B H 0.508872 0.440800 0.664373 0.033 Uiso 1 1 calc R U . . .
C32 C 0.48040(19) 0.30922(14) 0.60076(9) 0.0271(5) Uani 1 1 d . . . . .
C33 C 0.41112(18) 0.36641(14) 0.60824(9) 0.0254(5) Uani 1 1 d . . . . .
C34 C 0.31251(19) 0.35050(13) 0.57011(9) 0.0258(5) Uani 1 1 d . . . . .
C35 C 0.32560(19) 0.28249(14) 0.53848(9) 0.0271(5) Uani 1 1 d . . . . .
C36 C 0.2443(2) 0.25329(15) 0.49691(10) 0.0326(6) Uani 1 1 d . . . . .
H36 H 0.254402 0.209156 0.474254 0.039 Uiso 1 1 calc R U . . .
C37 C 0.1482(2) 0.29061(15) 0.48964(10) 0.0356(6) Uani 1 1 d . . . . .
H37 H 0.091331 0.271762 0.461421 0.043 Uiso 1 1 calc R U . . .
C38 C 0.13283(19) 0.35538(14) 0.52277(11) 0.0327(6) Uani 1 1 d . . . . .
C39 C 0.2143(2) 0.38733(14) 0.56264(10) 0.0286(5) Uani 1 1 d . . . . .
H39 H 0.204139 0.432750 0.584270 0.034 Uiso 1 1 calc R U . . .
C40 C 0.5854(2) 0.29183(17) 0.63775(10) 0.0370(6) Uani 1 1 d . . . . .
H40A H 0.639214 0.319671 0.623929 0.055 Uiso 1 1 calc R U . . .
H40B H 0.598231 0.232503 0.639053 0.055 Uiso 1 1 calc R U . . .
H40C H 0.587699 0.311910 0.674504 0.055 Uiso 1 1 calc R U . . .
C41 C 0.0075(2) 0.43556(18) 0.55329(13) 0.0475(7) Uani 1 1 d . . . . .
H41A H -0.067953 0.445085 0.544609 0.071 Uiso 1 1 calc R U . . .
H41B H 0.043796 0.488161 0.554146 0.071 Uiso 1 1 calc R U . . .
H41C H 0.029952 0.408910 0.589020 0.071 Uiso 1 1 calc R U . . .
C42 C 0.4731(2) 0.19347(14) 0.53248(10) 0.0310(6) Uani 1 1 d . . . . .
C43 C 0.5867(2) 0.19535(14) 0.53474(10) 0.0308(6) Uani 1 1 d . . . . .
C44 C 0.6403(2) 0.12177(16) 0.53844(12) 0.0411(7) Uani 1 1 d . . . . .
H44 H 0.605587 0.071763 0.541942 0.049 Uiso 1 1 calc R U . . .
C45 C 0.7439(2) 0.12064(16) 0.53708(13) 0.0455(8) Uani 1 1 d . . . . .
H45 H 0.781243 0.070287 0.540754 0.055 Uiso 1 1 calc R U . . .
C46 C 0.7925(2) 0.19319(16) 0.53036(11) 0.0380(6) Uani 1 1 d . . . . .
C47 C 0.7403(2) 0.26698(15) 0.52526(11) 0.0359(6) Uani 1 1 d . . . . .
H47 H 0.774564 0.316536 0.520229 0.043 Uiso 1 1 calc R U . . .
C48 C 0.6370(2) 0.26771(14) 0.52758(10) 0.0323(6) Uani 1 1 d . . . . .
H48 H 0.600162 0.318259 0.524244 0.039 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -22 10 0.2348
9 20 -9 0.1344
-18 0 18 0.0644
-4 0 -32 0.0530
4 0 32 0.0463
-2 23 3 0.1240
3 -23 -1 0.2587
18 -3 -16 0.0831
18 0 -18 0.0529
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 O1 175.87(7) . . ?
C30 O1 Au1 118.43(14) . . ?
C38 O3 C41 116.8(2) . . ?
C1 N1 C3 111.29(17) . . ?
C1 N1 C6 123.26(19) . . ?
C3 N1 C6 125.39(18) . . ?
C1 N2 C2 111.34(17) . . ?
C1 N2 C18 122.52(18) . . ?
C2 N2 C18 126.09(17) . . ?
C35 N3 C32 107.56(18) . . ?
C42 N3 C32 129.1(2) . . ?
C42 N3 C35 123.4(2) . . ?
N1 C1 Au1 128.37(15) . . ?
N2 C1 Au1 127.06(15) . . ?
N2 C1 N1 104.51(18) . . ?
N2 C2 C4 121.78(19) . . ?
C3 C2 N2 106.20(19) . . ?
C3 C2 C4 132.0(2) . . ?
N1 C3 C5 121.56(19) . . ?
C2 C3 N1 106.65(19) . . ?
C2 C3 C5 131.7(2) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 117.5(2) . . ?
C11 C6 N1 119.0(2) . . ?
C11 C6 C7 123.5(2) . . ?
C6 C7 C13 122.8(2) . . ?
C8 C7 C6 116.7(2) . . ?
C8 C7 C13 120.5(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(2) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.9(2) . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C10 117.1(2) . . ?
C6 C11 C16 122.23(19) . . ?
C10 C11 C16 120.7(2) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
C7 C13 C12 111.2(2) . . ?
C7 C13 H13 107.4 . . ?
C7 C13 C14 112.0(2) . . ?
C12 C13 H13 107.4 . . ?
C12 C13 C14 111.0(2) . . ?
C14 C13 H13 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C11 C16 C15 111.1(2) . . ?
C11 C16 H16 107.8 . . ?
C11 C16 C17 112.0(2) . . ?
C15 C16 H16 107.8 . . ?
C15 C16 C17 110.2(2) . . ?
C17 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 118.24(19) . . ?
C23 C18 N2 118.41(19) . . ?
C23 C18 C19 123.33(19) . . ?
C18 C19 C28 122.18(19) . . ?
C20 C19 C18 116.7(2) . . ?
C20 C19 C28 121.1(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(2) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 117.2(2) . . ?
C18 C23 C25 122.7(2) . . ?
C22 C23 C25 120.1(2) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C23 C25 C24 111.0(2) . . ?
C23 C25 H25 107.8 . . ?
C23 C25 C26 111.2(2) . . ?
C24 C25 H25 107.8 . . ?
C24 C25 C26 110.9(2) . . ?
C26 C25 H25 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C19 C28 C27 110.9(2) . . ?
C19 C28 H28 108.1 . . ?
C19 C28 C29 111.44(19) . . ?
C27 C28 H28 108.1 . . ?
C27 C28 C29 109.9(2) . . ?
C29 C28 H28 108.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C31 113.4(2) . . ?
O2 C30 O1 125.3(2) . . ?
O2 C30 C31 121.3(2) . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C33 C31 C30 111.04(19) . . ?
C33 C31 H31A 109.4 . . ?
C33 C31 H31B 109.4 . . ?
N3 C32 C40 123.5(2) . . ?
C33 C32 N3 108.9(2) . . ?
C33 C32 C40 126.8(2) . . ?
C32 C33 C31 125.5(2) . . ?
C32 C33 C34 108.4(2) . . ?
C34 C33 C31 126.1(2) . . ?
C35 C34 C33 107.7(2) . . ?
C39 C34 C33 131.9(2) . . ?
C39 C34 C35 120.3(2) . . ?
C34 C35 N3 107.4(2) . . ?
C36 C35 N3 131.2(2) . . ?
C36 C35 C34 121.4(2) . . ?
C35 C36 H36 121.2 . . ?
C37 C36 C35 117.7(2) . . ?
C37 C36 H36 121.2 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.5(2) . . ?
C38 C37 H37 119.3 . . ?
O3 C38 C37 115.2(2) . . ?
O3 C38 C39 123.5(2) . . ?
C39 C38 C37 121.3(2) . . ?
C34 C39 H39 121.1 . . ?
C38 C39 C34 117.8(2) . . ?
C38 C39 H39 121.1 . . ?
C32 C40 H40A 109.5 . . ?
C32 C40 H40B 109.5 . . ?
C32 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O4 C42 N3 120.6(2) . . ?
O4 C42 C43 120.6(2) . . ?
N3 C42 C43 118.7(2) . . ?
C44 C43 C42 118.7(2) . . ?
C44 C43 C48 119.3(2) . . ?
C48 C43 C42 121.7(2) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.3(2) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 Cl1 119.3(2) . . ?
C47 C46 Cl1 119.3(2) . . ?
C47 C46 C45 121.4(3) . . ?
C46 C47 H47 120.6 . . ?
C46 C47 C48 118.8(2) . . ?
C48 C47 H47 120.6 . . ?
C43 C48 H48 119.7 . . ?
C47 C48 C43 120.7(2) . . ?
C47 C48 H48 119.7 . . ?
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 O1 2.0286(15) . ?
Au1 C1 1.951(2) . ?
Cl1 C46 1.741(3) . ?
O1 C30 1.292(3) . ?
O2 C30 1.224(3) . ?
O3 C38 1.379(3) . ?
O3 C41 1.424(3) . ?
O4 C42 1.225(3) . ?
N1 C1 1.356(3) . ?
N1 C3 1.395(3) . ?
N1 C6 1.447(3) . ?
N2 C1 1.355(3) . ?
N2 C2 1.400(3) . ?
N2 C18 1.449(3) . ?
N3 C32 1.428(3) . ?
N3 C35 1.414(3) . ?
N3 C42 1.389(3) . ?
C2 C3 1.353(3) . ?
C2 C4 1.486(3) . ?
C3 C5 1.486(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.404(3) . ?
C6 C11 1.390(3) . ?
C7 C8 1.399(3) . ?
C7 C13 1.515(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(3) . ?
C11 C16 1.524(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 C13 1.525(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.529(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.528(4) . ?
C16 H16 1.0000 . ?
C16 C17 1.531(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.403(3) . ?
C18 C23 1.393(3) . ?
C19 C20 1.391(3) . ?
C19 C28 1.515(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(3) . ?
C23 C25 1.513(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C25 1.525(4) . ?
C25 H25 1.0000 . ?
C25 C26 1.536(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C28 1.531(4) . ?
C28 H28 1.0000 . ?
C28 C29 1.535(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.526(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C33 1.506(3) . ?
C32 C33 1.354(3) . ?
C32 C40 1.496(3) . ?
C33 C34 1.439(3) . ?
C34 C35 1.403(3) . ?
C34 C39 1.401(3) . ?
C35 C36 1.387(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(4) . ?
C38 C39 1.381(3) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.492(4) . ?
C43 C44 1.383(3) . ?
C43 C48 1.388(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(4) . ?
C46 C47 1.376(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(4) . ?
C48 H48 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 O1 C30 O2 6.7(3) . . . . ?
Au1 O1 C30 C31 -174.06(13) . . . . ?
Cl1 C46 C47 C48 -179.9(2) . . . . ?
O1 C30 C31 C33 -76.2(2) . . . . ?
O2 C30 C31 C33 103.1(3) . . . . ?
O3 C38 C39 C34 177.5(2) . . . . ?
O4 C42 C43 C44 -37.2(3) . . . . ?
O4 C42 C43 C48 136.1(3) . . . . ?
N1 C6 C7 C8 -178.9(2) . . . . ?
N1 C6 C7 C13 0.3(3) . . . . ?
N1 C6 C11 C10 179.3(2) . . . . ?
N1 C6 C11 C16 0.7(3) . . . . ?
N2 C2 C3 N1 0.1(2) . . . . ?
N2 C2 C3 C5 177.3(2) . . . . ?
N2 C18 C19 C20 -176.2(2) . . . . ?
N2 C18 C19 C28 2.8(3) . . . . ?
N2 C18 C23 C22 176.46(19) . . . . ?
N2 C18 C23 C25 -3.8(3) . . . . ?
N3 C32 C33 C31 179.7(2) . . . . ?
N3 C32 C33 C34 2.7(3) . . . . ?
N3 C35 C36 C37 179.3(2) . . . . ?
N3 C42 C43 C44 146.8(2) . . . . ?
N3 C42 C43 C48 -39.9(3) . . . . ?
C1 N1 C3 C2 0.5(3) . . . . ?
C1 N1 C3 C5 -177.0(2) . . . . ?
C1 N1 C6 C7 86.5(3) . . . . ?
C1 N1 C6 C11 -93.9(3) . . . . ?
C1 N2 C2 C3 -0.7(3) . . . . ?
C1 N2 C2 C4 178.7(2) . . . . ?
C1 N2 C18 C19 89.3(3) . . . . ?
C1 N2 C18 C23 -89.2(3) . . . . ?
C2 N2 C1 Au1 -176.54(16) . . . . ?
C2 N2 C1 N1 1.0(2) . . . . ?
C2 N2 C18 C19 -93.6(3) . . . . ?
C2 N2 C18 C23 87.9(3) . . . . ?
C3 N1 C1 Au1 176.54(17) . . . . ?
C3 N1 C1 N2 -0.9(2) . . . . ?
C3 N1 C6 C7 -90.7(3) . . . . ?
C3 N1 C6 C11 89.0(3) . . . . ?
C4 C2 C3 N1 -179.2(2) . . . . ?
C4 C2 C3 C5 -1.9(5) . . . . ?
C6 N1 C1 Au1 -1.0(3) . . . . ?
C6 N1 C1 N2 -178.46(19) . . . . ?
C6 N1 C3 C2 178.0(2) . . . . ?
C6 N1 C3 C5 0.4(4) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C6 C7 C13 C12 -111.2(3) . . . . ?
C6 C7 C13 C14 123.9(3) . . . . ?
C6 C11 C16 C15 102.4(3) . . . . ?
C6 C11 C16 C17 -133.9(2) . . . . ?
C7 C6 C11 C10 -1.1(3) . . . . ?
C7 C6 C11 C16 -179.7(2) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C8 C7 C13 C12 68.0(3) . . . . ?
C8 C7 C13 C14 -56.9(3) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C9 C10 C11 C6 -0.2(4) . . . . ?
C9 C10 C11 C16 178.4(2) . . . . ?
C10 C11 C16 C15 -76.1(3) . . . . ?
C10 C11 C16 C17 47.6(3) . . . . ?
C11 C6 C7 C8 1.5(4) . . . . ?
C11 C6 C7 C13 -179.3(2) . . . . ?
C13 C7 C8 C9 -179.7(2) . . . . ?
C18 N2 C1 Au1 1.0(3) . . . . ?
C18 N2 C1 N1 178.50(18) . . . . ?
C18 N2 C2 C3 -178.1(2) . . . . ?
C18 N2 C2 C4 1.3(3) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C18 C19 C28 C27 -101.5(3) . . . . ?
C18 C19 C28 C29 135.6(2) . . . . ?
C18 C23 C25 C24 110.1(3) . . . . ?
C18 C23 C25 C26 -125.9(3) . . . . ?
C19 C18 C23 C22 -1.9(3) . . . . ?
C19 C18 C23 C25 177.8(2) . . . . ?
C19 C20 C21 C22 -1.4(4) . . . . ?
C20 C19 C28 C27 77.4(3) . . . . ?
C20 C19 C28 C29 -45.4(3) . . . . ?
C20 C21 C22 C23 1.6(4) . . . . ?
C21 C22 C23 C18 0.0(3) . . . . ?
C21 C22 C23 C25 -179.8(2) . . . . ?
C22 C23 C25 C24 -70.1(3) . . . . ?
C22 C23 C25 C26 53.9(3) . . . . ?
C23 C18 C19 C20 2.2(3) . . . . ?
C23 C18 C19 C28 -178.8(2) . . . . ?
C28 C19 C20 C21 -179.5(2) . . . . ?
C30 C31 C33 C32 -100.9(3) . . . . ?
C30 C31 C33 C34 75.5(3) . . . . ?
C31 C33 C34 C35 -178.2(2) . . . . ?
C31 C33 C34 C39 -1.3(4) . . . . ?
C32 N3 C35 C34 2.2(2) . . . . ?
C32 N3 C35 C36 179.7(2) . . . . ?
C32 N3 C42 O4 156.6(2) . . . . ?
C32 N3 C42 C43 -27.4(3) . . . . ?
C32 C33 C34 C35 -1.3(3) . . . . ?
C32 C33 C34 C39 175.7(2) . . . . ?
C33 C34 C35 N3 -0.6(2) . . . . ?
C33 C34 C35 C36 -178.4(2) . . . . ?
C33 C34 C39 C38 -177.8(2) . . . . ?
C34 C35 C36 C37 -3.5(4) . . . . ?
C35 N3 C32 C33 -3.1(3) . . . . ?
C35 N3 C32 C40 167.4(2) . . . . ?
C35 N3 C42 O4 -24.1(3) . . . . ?
C35 N3 C42 C43 151.9(2) . . . . ?
C35 C34 C39 C38 -1.2(3) . . . . ?
C35 C36 C37 C38 -0.1(4) . . . . ?
C36 C37 C38 O3 -176.8(2) . . . . ?
C36 C37 C38 C39 3.0(4) . . . . ?
C37 C38 C39 C34 -2.3(4) . . . . ?
C39 C34 C35 N3 -178.0(2) . . . . ?
C39 C34 C35 C36 4.2(3) . . . . ?
C40 C32 C33 C31 9.6(4) . . . . ?
C40 C32 C33 C34 -167.4(2) . . . . ?
C41 O3 C38 C37 165.4(2) . . . . ?
C41 O3 C38 C39 -14.4(4) . . . . ?
C42 N3 C32 C33 176.3(2) . . . . ?
C42 N3 C32 C40 -13.2(4) . . . . ?
C42 N3 C35 C34 -177.2(2) . . . . ?
C42 N3 C35 C36 0.3(4) . . . . ?
C42 C43 C44 C45 175.8(3) . . . . ?
C42 C43 C48 C47 -174.5(2) . . . . ?
C43 C44 C45 C46 -1.9(5) . . . . ?
C44 C43 C48 C47 -1.3(4) . . . . ?
C44 C45 C46 Cl1 -179.1(2) . . . . ?
C44 C45 C46 C47 0.4(5) . . . . ?
C45 C46 C47 C48 0.7(4) . . . . ?
C46 C47 C48 C43 -0.2(4) . . . . ?
C48 C43 C44 C45 2.4(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.230 0.189 -0.230 1324.6 428.6 '8 Chloroform'
