#------------------------------------------------------------------------------
#$Date: 2023-07-14 02:03:24 +0300 (Fri, 14 Jul 2023) $
#$Revision: 285209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713470.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_7713470
loop_
_publ_author_name
'Nolan, Steven P.'
'Cavallo, Luigi'
'Cazin, Catherine'
'Dereli, Busra'
'Saab, Marina'
'Tzouras, Nikolaos V.'
'Van Hecke, Kristof'
'Vanden Broeck, Sofie'
'Ritacco, Ida'
'Vougioukalakis, Georgios C.'
'Danopoulos, Andreas'
'Braunstein, Pierre'
_publ_section_title
;
 Gold complexes with remote-substituted amino N-heterocyclic carbenes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02086J
_journal_year                    2023
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-04-19
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-16 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                104.3670(10)
_cell_angle_beta                 99.5440(10)
_cell_angle_gamma                104.338(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6478(2)
_cell_length_b                   16.0960(3)
_cell_length_c                   20.9235(3)
_cell_measurement_reflns_used    30161
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.6480
_cell_measurement_theta_min      2.9550
_cell_volume                     3265.51(11)
_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)'
_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_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
_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_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.891
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.099
_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_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0362
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11984
_reflns_number_total             13018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02086j2.cif
_cod_data_source_block           sv316-2
_cod_database_code               7713470
_shelx_shelxl_version_number     2018/3
_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   0.938
_shelx_estimated_absorpt_t_min   0.782
_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)
;
_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, -y, -z'
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
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'
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
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) . . ?
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) . ?
