#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:41:54 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302674 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/54/1575437.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_1575437
loop_
_publ_author_name
'Eren, Noga'
'Svecova, Renata'
'Fadaei-Tirani, Farzaneh'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
 The constitutional dynamic chemistry of
 Au₃(pyrazolate)₃ complexes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12818
_journal_page_last               12823
_journal_paper_doi               10.1039/d5dt01613d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C35 H23 Au3 F6 N6'
_chemical_formula_sum            'C35 H23 Au3 F6 N6'
_chemical_formula_weight         1232.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-05-23
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-05-23 deposited with the CCDC.	2025-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.3013(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.8157(2)
_cell_length_b                   15.26469(13)
_cell_length_c                   16.01953(12)
_cell_measurement_reflns_used    21416
_cell_measurement_temperature    229.99(10)
_cell_measurement_theta_max      75.3950
_cell_measurement_theta_min      3.3020
_cell_volume                     6528.42(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      229.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_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   -108.00 -73.00   0.50    0.20    --  -71.13   0.00  60.00   70
  2  ω   -102.00 -72.00   0.50    0.20    --  -64.88   0.00 -30.00   60
  3  ω   -101.00 -72.00   0.50    0.20    --  -64.88   0.00 -60.00   58
  4  ω   -101.00 -72.00   0.50    0.20    --  -64.88   0.00 -90.00   58
  5  ω   -106.00 -77.00   0.50    0.20    --  -71.13   0.00-150.00   58
  6  ω    -78.00 -40.00   0.50    0.20    --  -71.13 125.00 -30.00   76
  7  ω     48.00  94.00   0.50    0.20    --   79.75  16.00 -54.37   92
  8  ω     81.00 107.00   0.50    0.20    --   79.75  23.00-121.10   52
  9  ω     62.00  87.00   0.50    0.20    --   79.75   7.00-102.60   50
 10  ω     49.00 118.00   0.50    0.20    --   79.75  12.00  12.19  138
 11  ω     51.00  90.00   0.50    0.20    --   63.81  15.00  60.00   78
 12  ω     50.00  75.00   0.50    0.20    --   79.75  15.00 100.55   50
 13  ω     59.00 123.00   0.50    0.20    --   79.75  20.00 110.97  128
 14  ω     53.00  79.00   0.50    0.20    --   79.75   5.00 -47.72   52
 15  ω     36.00  61.00   0.50    0.20    --   79.75 -54.00-119.71   50
 16  ω     47.00  72.00   0.50    0.20    --   79.75 -71.00-103.77   50
 17  ω     43.00 116.00   0.50    0.20    --   79.75-139.00-103.44  146
 18  ω     45.00  70.00   0.50    0.20    --   79.75 -80.00   3.74   50
 19  ω     69.00  94.00   0.50    0.20    --   76.60-125.00   0.00   50
 20  ω     65.00  90.00   0.50    0.20    --   76.60-125.00 -30.00   50
 21  ω     78.00 103.00   0.50    0.20    --   76.60-125.00  60.00   50
 22  ω     60.00  99.00   0.50    0.20    --   76.60-125.00 120.00   78
 23  ω     72.00  99.00   0.50    0.20    --   76.60-125.00 150.00   54
 24  ω     37.00  62.00   0.50    0.20    --   76.60-125.00 150.00   50
 25  ω     53.00  95.00   0.50    0.20    --   76.60-125.00  30.00   84
 26  ω     48.00  74.00   0.50    0.20    --   75.72 -95.00  90.00   52
 27  ω     48.00  74.00   0.50    0.20    --   76.60 -95.00  60.00   52
 28  ω     38.00  84.00   0.50    0.20    --   75.72 -95.00   0.00   92
 29  ω     40.00  85.00   0.50    0.20    --   76.60 -95.00 -60.00   90
 30  ω     70.00  96.00   0.50    0.20    --   79.75-108.00 -79.58   52
 31  ω     35.00  63.00   0.50    0.20    --   63.81 -95.00 -90.00   56
 32  ω     41.00  66.00   0.50    0.20    --   76.60 -95.00-120.00   50
 33  ω     37.00  63.00   0.50    0.20    --   63.81 -95.00 -60.00   52
 34  ω     49.00  85.00   0.50    0.20    --   76.60 -95.00  30.00   72
 35  ω     26.00  51.00   0.50    0.20    --   63.81 -95.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0216076000
_diffrn_orient_matrix_UB_12      -0.0909661000
_diffrn_orient_matrix_UB_13      0.0315794000
_diffrn_orient_matrix_UB_21      0.0362925000
_diffrn_orient_matrix_UB_22      0.0073998000
_diffrn_orient_matrix_UB_23      -0.0567109000
_diffrn_orient_matrix_UB_31      0.0393068000
_diffrn_orient_matrix_UB_32      0.0431614000
_diffrn_orient_matrix_UB_33      0.0763034000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33496
_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         75.486
_diffrn_reflns_theta_min         3.311
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    25.475
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.129
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.508
_exptl_crystal_description       plate
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0000108(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0177P)²+7.4077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0402
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5893
_reflns_number_total             6628
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01613d2.cif
_cod_data_source_block           rs-29
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1575436--1575439.cif.
;
_cod_database_code               1575437
_shelx_shelxl_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C35 H23 Au3 F6 N6'
_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   0.785
_shelx_estimated_absorpt_t_min   0.091
_diffrn_oxdiff_digest_hkl
;
01dbc894ab3b3d8fed40926ef06735c69741de
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
;
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.462
_oxdiff_exptl_absorpt_empirical_full_min 0.714
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.59194(2) 0.45740(2) 0.74051(2) 0.02607(4) Uani 1 1 d . . . . .
Au2 Au 0.53539(2) 0.26863(2) 0.68256(2) 0.02704(4) Uani 1 1 d . . . . .
Au3 Au 0.47443(2) 0.46099(2) 0.61502(2) 0.02776(4) Uani 1 1 d . . . . .
F1 F 0.49492(8) 0.10372(16) 0.52840(15) 0.0545(6) Uani 1 1 d . . . . .
F2 F 0.47091(8) 0.08031(16) 0.64180(15) 0.0551(6) Uani 1 1 d . . . . .
F3 F 0.42007(8) 0.05862(15) 0.51520(18) 0.0655(8) Uani 1 1 d . . . . .
F4 F 0.31290(7) 0.35412(16) 0.44597(16) 0.0636(7) Uani 1 1 d . . . . .
F5 F 0.34872(8) 0.44998(15) 0.53985(13) 0.0485(6) Uani 1 1 d . . . . .
F6 F 0.36940(9) 0.43832(17) 0.42264(14) 0.0587(7) Uani 1 1 d . . . . .
N1 N 0.63049(9) 0.34574(18) 0.77338(16) 0.0271(6) Uani 1 1 d . . . . .
N2 N 0.60639(9) 0.26697(18) 0.76049(16) 0.0290(6) Uani 1 1 d . . . . .
N3 N 0.46660(9) 0.26965(18) 0.59717(16) 0.0284(6) Uani 1 1 d . . . . .
N4 N 0.44032(9) 0.34476(19) 0.57684(16) 0.0287(6) Uani 1 1 d . . . . .
N5 N 0.51117(9) 0.57490(18) 0.64582(17) 0.0289(6) Uani 1 1 d . . . . .
N6 N 0.55815(9) 0.57199(19) 0.70297(17) 0.0295(6) Uani 1 1 d . . . . .
C1 C 0.67991(11) 0.3306(2) 0.80884(19) 0.0292(7) Uani 1 1 d . . . . .
C2 C 0.68695(11) 0.2423(2) 0.8208(2) 0.0324(7) Uani 1 1 d . . . . .
H2 H 0.717512 0.213667 0.845946 0.039 Uiso 1 1 calc R U . . .
C3 C 0.64036(11) 0.2028(2) 0.7885(2) 0.0301(7) Uani 1 1 d . . . . .
C4 C 0.71793(11) 0.4006(2) 0.8244(2) 0.0296(7) Uani 1 1 d . . . . .
C5 C 0.71544(12) 0.4685(2) 0.7655(2) 0.0364(8) Uani 1 1 d . . . . .
H5 H 0.687345 0.472747 0.716715 0.044 Uiso 1 1 calc R U . . .
C6 C 0.75306(13) 0.5296(3) 0.7769(2) 0.0437(9) Uani 1 1 d . . . . .
H6 H 0.750451 0.575387 0.736661 0.052 Uiso 1 1 calc R U . . .
C7 C 0.79505(13) 0.5231(3) 0.8486(3) 0.0469(10) Uani 1 1 d . . . . .
H7 H 0.821474 0.563396 0.856081 0.056 Uiso 1 1 calc R U . . .
C8 C 0.79757(13) 0.4576(3) 0.9079(3) 0.0490(11) Uani 1 1 d . . . . .
H8 H 0.825399 0.454640 0.957307 0.059 Uiso 1 1 calc R U . . .
C9 C 0.76010(12) 0.3960(3) 0.8967(2) 0.0426(9) Uani 1 1 d . . . . .
H9 H 0.762882 0.350735 0.937594 0.051 Uiso 1 1 calc R U . . .
C10 C 0.62844(12) 0.1088(2) 0.7843(2) 0.0332(7) Uani 1 1 d . . . . .
C11 C 0.59099(13) 0.0717(3) 0.7174(3) 0.0444(9) Uani 1 1 d . . . . .
H11 H 0.572683 0.107104 0.671467 0.053 Uiso 1 1 calc R U . . .
C12 C 0.58022(16) -0.0170(3) 0.7176(3) 0.0565(12) Uani 1 1 d . . . . .
H12 H 0.553996 -0.041113 0.673131 0.068 Uiso 1 1 calc R U . . .
C13 C 0.60817(17) -0.0694(3) 0.7833(3) 0.0605(12) Uani 1 1 d . . . . .
H13 H 0.600542 -0.129279 0.784208 0.073 Uiso 1 1 calc R U . . .
C14 C 0.64726(17) -0.0347(3) 0.8478(3) 0.0563(11) Uani 1 1 d . . . . .
H14 H 0.667279 -0.071288 0.890852 0.068 Uiso 1 1 calc R U . . .
C15 C 0.65691(14) 0.0540(3) 0.8488(2) 0.0433(9) Uani 1 1 d . . . . .
H15 H 0.683054 0.077720 0.893697 0.052 Uiso 1 1 calc R U . . .
C16 C 0.43734(11) 0.2033(2) 0.5570(2) 0.0292(7) Uani 1 1 d . . . . .
C17 C 0.39133(12) 0.2354(2) 0.5098(2) 0.0337(8) Uani 1 1 d . . . . .
H17 H 0.363875 0.203659 0.475576 0.040 Uiso 1 1 calc R U . . .
C18 C 0.39474(11) 0.3241(2) 0.52391(19) 0.0300(7) Uani 1 1 d . . . . .
C19 C 0.45619(12) 0.1114(2) 0.5614(2) 0.0388(8) Uani 1 1 d . . . . .
C20 C 0.35686(12) 0.3920(3) 0.4841(2) 0.0362(8) Uani 1 1 d . . . . .
C21 C 0.50153(11) 0.6587(2) 0.6193(2) 0.0295(7) Uani 1 1 d . . . . .
C22 C 0.54258(12) 0.7091(2) 0.6604(2) 0.0337(8) Uani 1 1 d . . . . .
H22 H 0.546041 0.769855 0.654431 0.040 Uiso 1 1 calc R U . . .
C23 C 0.57756(11) 0.6532(2) 0.7121(2) 0.0283(7) Uani 1 1 d . . . . .
C24 C 0.45411(11) 0.6888(2) 0.5584(2) 0.0312(7) Uani 1 1 d . . . . .
C25 C 0.42465(12) 0.6350(3) 0.4940(2) 0.0349(8) Uani 1 1 d . . . . .
H25 H 0.434331 0.576788 0.488707 0.042 Uiso 1 1 calc R U . . .
C26 C 0.38079(13) 0.6677(3) 0.4375(2) 0.0421(9) Uani 1 1 d . . . . .
H26 H 0.360506 0.630700 0.395173 0.051 Uiso 1 1 calc R U . . .
C27 C 0.36676(13) 0.7531(3) 0.4428(2) 0.0458(10) Uani 1 1 d . . . . .
H27 H 0.337152 0.774493 0.404010 0.055 Uiso 1 1 calc R U . . .
C28 C 0.39631(14) 0.8075(3) 0.5052(3) 0.0518(11) Uani 1 1 d . . . . .
H28 H 0.387251 0.866451 0.508280 0.062 Uiso 1 1 calc R U . . .
C29 C 0.43926(13) 0.7751(3) 0.5634(3) 0.0430(9) Uani 1 1 d . . . . .
H29 H 0.458681 0.812046 0.606881 0.052 Uiso 1 1 calc R U . . .
C30 C 0.62807(11) 0.6729(2) 0.7700(2) 0.0303(7) Uani 1 1 d . . . . .
C31 C 0.65793(13) 0.7344(3) 0.7441(2) 0.0416(9) Uani 1 1 d . . . . .
H31 H 0.646598 0.760534 0.688945 0.050 Uiso 1 1 calc R U . . .
C32 C 0.70442(14) 0.7576(3) 0.7993(3) 0.0520(11) Uani 1 1 d . . . . .
H32 H 0.724291 0.799684 0.781787 0.062 Uiso 1 1 calc R U . . .
C33 C 0.72105(14) 0.7185(3) 0.8795(3) 0.0543(12) Uani 1 1 d . . . . .
H33 H 0.752295 0.734310 0.917178 0.065 Uiso 1 1 calc R U . . .
C34 C 0.69239(14) 0.6565(3) 0.9051(2) 0.0507(11) Uani 1 1 d . . . . .
H34 H 0.704411 0.629213 0.959563 0.061 Uiso 1 1 calc R U . . .
C35 C 0.64569(12) 0.6338(2) 0.8508(2) 0.0370(8) Uani 1 1 d . . . . .
H35 H 0.626036 0.591783 0.868897 0.044 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0894
0 0 1 0.0841
0 -1 0 0.0110
0 1 0 0.0168
-1 0 0 0.0121
1 0 0 0.0011
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
Au2 Au1 Au3 84.054(5) . 2_656 ?
Au2 Au1 Au3 62.117(4) . . ?
Au3 Au1 Au3 77.161(4) . 2_656 ?
N1 Au1 Au2 60.48(7) . . ?
N1 Au1 Au3 122.41(7) . . ?
N1 Au1 Au3 101.00(8) . 2_656 ?
N6 Au1 Au2 122.34(7) . . ?
N6 Au1 Au3 83.65(8) . 2_656 ?
N6 Au1 Au3 60.22(7) . . ?
N6 Au1 N1 174.99(11) . . ?
Au1 Au2 Au2 98.097(4) . 2_656 ?
N2 Au2 Au1 61.91(8) . . ?
N2 Au2 Au2 104.74(8) . 2_656 ?
N3 Au2 Au1 118.19(8) . . ?
N3 Au2 Au2 79.49(8) . 2_656 ?
N3 Au2 N2 175.76(11) . . ?
Au1 Au3 Au1 102.806(4) . 2_656 ?
N4 Au3 Au1 83.79(8) . 2_656 ?
N4 Au3 Au1 117.80(7) . . ?
N5 Au3 Au1 61.25(7) . . ?
N5 Au3 Au1 100.73(8) . 2_656 ?
N5 Au3 N4 175.48(11) . . ?
N2 N1 Au1 120.41(18) . . ?
C1 N1 Au1 131.4(2) . . ?
C1 N1 N2 108.2(3) . . ?
N1 N2 Au2 115.88(19) . . ?
C3 N2 Au2 133.5(2) . . ?
C3 N2 N1 108.7(2) . . ?
N4 N3 Au2 121.1(2) . . ?
C16 N3 Au2 130.6(2) . . ?
C16 N3 N4 108.1(2) . . ?
N3 N4 Au3 119.71(18) . . ?
N3 N4 C18 107.6(3) . . ?
C18 N4 Au3 132.3(2) . . ?
N6 N5 Au3 117.4(2) . . ?
C21 N5 Au3 134.5(2) . . ?
C21 N5 N6 108.0(2) . . ?
N5 N6 Au1 120.6(2) . . ?
C23 N6 Au1 129.4(2) . . ?
C23 N6 N5 108.7(3) . . ?
N1 C1 C2 108.4(3) . . ?
N1 C1 C4 123.0(3) . . ?
C2 C1 C4 128.5(3) . . ?
C1 C2 H2 126.5 . . ?
C1 C2 C3 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
N2 C3 C2 107.6(3) . . ?
N2 C3 C10 124.5(3) . . ?
C2 C3 C10 127.9(3) . . ?
C5 C4 C1 121.9(3) . . ?
C5 C4 C9 118.0(3) . . ?
C9 C4 C1 119.9(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.5(4) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.3(3) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.1(4) . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C3 123.0(3) . . ?
C11 C10 C15 118.4(4) . . ?
C15 C10 C3 118.6(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.5(4) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
N3 C16 C17 109.8(3) . . ?
N3 C16 C19 121.9(3) . . ?
C17 C16 C19 128.2(3) . . ?
C16 C17 H17 127.8 . . ?
C18 C17 C16 104.4(3) . . ?
C18 C17 H17 127.8 . . ?
N4 C18 C17 110.1(3) . . ?
N4 C18 C20 122.2(3) . . ?
C17 C18 C20 127.5(3) . . ?
F1 C19 F3 107.0(3) . . ?
F1 C19 C16 112.1(3) . . ?
F2 C19 F1 106.9(3) . . ?
F2 C19 F3 107.5(3) . . ?
F2 C19 C16 113.0(3) . . ?
F3 C19 C16 109.9(3) . . ?
F4 C20 F6 106.6(3) . . ?
F4 C20 C18 110.0(3) . . ?
F5 C20 F4 106.9(3) . . ?
F5 C20 F6 105.9(3) . . ?
F5 C20 C18 114.4(3) . . ?
F6 C20 C18 112.6(3) . . ?
N5 C21 C22 108.3(3) . . ?
N5 C21 C24 124.4(3) . . ?
C22 C21 C24 127.3(3) . . ?
C21 C22 H22 126.6 . . ?
C23 C22 C21 106.9(3) . . ?
C23 C22 H22 126.6 . . ?
N6 C23 C22 108.1(3) . . ?
N6 C23 C30 122.4(3) . . ?
C22 C23 C30 129.4(3) . . ?
C25 C24 C21 122.5(3) . . ?
C29 C24 C21 118.8(3) . . ?
C29 C24 C25 118.6(3) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.7(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 120.9(4) . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C23 119.4(3) . . ?
C35 C30 C23 121.6(3) . . ?
C35 C30 C31 119.0(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.5(4) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(4) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 120.1(4) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
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 Au2 3.28939(19) . ?
Au1 Au3 3.3415(2) 2_656 ?
Au1 Au3 3.32277(17) . ?
Au1 N1 2.004(3) . ?
Au1 N6 1.997(3) . ?
Au2 Au2 3.3064(3) 2_656 ?
Au2 N2 2.019(2) . ?
Au2 N3 2.016(2) . ?
Au3 N4 2.024(3) . ?
Au3 N5 2.007(3) . ?
F1 C19 1.332(4) . ?
F2 C19 1.325(4) . ?
F3 C19 1.337(4) . ?
F4 C20 1.336(4) . ?
F5 C20 1.320(4) . ?
F6 C20 1.336(4) . ?
N1 N2 1.364(4) . ?
N1 C1 1.352(3) . ?
N2 C3 1.347(4) . ?
N3 N4 1.350(4) . ?
N3 C16 1.344(4) . ?
N4 C18 1.350(3) . ?
N5 N6 1.370(3) . ?
N5 C21 1.350(4) . ?
N6 C23 1.344(4) . ?
C1 C2 1.368(5) . ?
C1 C4 1.474(4) . ?
C2 H2 0.9400 . ?
C2 C3 1.390(4) . ?
C3 C10 1.471(5) . ?
C4 C5 1.390(5) . ?
C4 C9 1.399(4) . ?
C5 H5 0.9400 . ?
C5 C6 1.375(5) . ?
C6 H6 0.9400 . ?
C6 C7 1.392(5) . ?
C7 H7 0.9400 . ?
C7 C8 1.367(6) . ?
C8 H8 0.9400 . ?
C8 C9 1.378(5) . ?
C9 H9 0.9400 . ?
C10 C11 1.388(5) . ?
C10 C15 1.392(5) . ?
C11 H11 0.9400 . ?
C11 C12 1.386(6) . ?
C12 H12 0.9400 . ?
C12 C13 1.375(6) . ?
C13 H13 0.9400 . ?
C13 C14 1.378(6) . ?
C14 H14 0.9400 . ?
C14 C15 1.379(5) . ?
C15 H15 0.9400 . ?
C16 C17 1.381(4) . ?
C16 C19 1.493(5) . ?
C17 H17 0.9400 . ?
C17 C18 1.371(5) . ?
C18 C20 1.488(5) . ?
C21 C22 1.382(4) . ?
C21 C24 1.477(4) . ?
C22 H22 0.9400 . ?
C22 C23 1.381(4) . ?
C23 C30 1.481(4) . ?
C24 C25 1.391(5) . ?
C24 C29 1.390(5) . ?
C25 H25 0.9400 . ?
C25 C26 1.392(4) . ?
C26 H26 0.9400 . ?
C26 C27 1.369(6) . ?
C27 H27 0.9400 . ?
C27 C28 1.380(6) . ?
C28 H28 0.9400 . ?
C28 C29 1.384(5) . ?
C29 H29 0.9400 . ?
C30 C31 1.392(5) . ?
C30 C35 1.383(5) . ?
C31 H31 0.9400 . ?
C31 C32 1.391(5) . ?
C32 H32 0.9400 . ?
C32 C33 1.375(6) . ?
C33 H33 0.9400 . ?
C33 C34 1.372(6) . ?
C34 H34 0.9400 . ?
C34 C35 1.389(4) . ?
C35 H35 0.9400 . ?
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 N1 N2 Au2 14.1(3) . . . . ?
Au1 N1 N2 C3 -179.4(2) . . . . ?
Au1 N1 C1 C2 178.3(2) . . . . ?
Au1 N1 C1 C4 -5.5(5) . . . . ?
Au1 N6 C23 C22 167.6(2) . . . . ?
Au1 N6 C23 C30 -13.0(5) . . . . ?
Au2 N2 C3 C2 163.8(2) . . . . ?
Au2 N2 C3 C10 -16.1(5) . . . . ?
Au2 N3 N4 Au3 11.0(3) . . . . ?
Au2 N3 N4 C18 -175.4(2) . . . . ?
Au2 N3 C16 C17 174.8(2) . . . . ?
Au2 N3 C16 C19 -9.1(5) . . . . ?
Au3 N4 C18 C17 172.4(2) . . . . ?
Au3 N4 C18 C20 -3.7(5) . . . . ?
Au3 N5 N6 Au1 8.3(3) . . . . ?
Au3 N5 N6 C23 176.9(2) . . . . ?
Au3 N5 C21 C22 -176.5(2) . . . . ?
Au3 N5 C21 C24 5.0(5) . . . . ?
N1 N2 C3 C2 0.6(4) . . . . ?
N1 N2 C3 C10 -179.2(3) . . . . ?
N1 C1 C2 C3 2.1(4) . . . . ?
N1 C1 C4 C5 -39.3(5) . . . . ?
N1 C1 C4 C9 145.9(3) . . . . ?
N2 N1 C1 C2 -1.7(4) . . . . ?
N2 N1 C1 C4 174.5(3) . . . . ?
N2 C3 C10 C11 33.9(5) . . . . ?
N2 C3 C10 C15 -147.9(3) . . . . ?
N3 N4 C18 C17 0.0(4) . . . . ?
N3 N4 C18 C20 -176.1(3) . . . . ?
N3 C16 C17 C18 0.0(4) . . . . ?
N3 C16 C19 F1 -60.2(4) . . . . ?
N3 C16 C19 F2 60.7(4) . . . . ?
N3 C16 C19 F3 -179.1(3) . . . . ?
N4 N3 C16 C17 0.0(4) . . . . ?
N4 N3 C16 C19 176.1(3) . . . . ?
N4 C18 C20 F4 -170.6(3) . . . . ?
N4 C18 C20 F5 -50.3(5) . . . . ?
N4 C18 C20 F6 70.6(4) . . . . ?
N5 N6 C23 C22 0.2(4) . . . . ?
N5 N6 C23 C30 179.6(3) . . . . ?
N5 C21 C22 C23 0.5(4) . . . . ?
N5 C21 C24 C25 -29.6(5) . . . . ?
N5 C21 C24 C29 152.9(4) . . . . ?
N6 N5 C21 C22 -0.4(4) . . . . ?
N6 N5 C21 C24 -178.9(3) . . . . ?
N6 C23 C30 C31 142.3(3) . . . . ?
N6 C23 C30 C35 -39.9(5) . . . . ?
C1 N1 N2 Au2 -165.8(2) . . . . ?
C1 N1 N2 C3 0.7(3) . . . . ?
C1 C2 C3 N2 -1.7(4) . . . . ?
C1 C2 C3 C10 178.2(3) . . . . ?
C1 C4 C5 C6 -174.7(3) . . . . ?
C1 C4 C9 C8 175.1(4) . . . . ?
C2 C1 C4 C5 136.1(4) . . . . ?
C2 C1 C4 C9 -38.7(5) . . . . ?
C2 C3 C10 C11 -145.9(4) . . . . ?
C2 C3 C10 C15 32.2(5) . . . . ?
C3 C10 C11 C12 -178.1(4) . . . . ?
C3 C10 C15 C14 -180.0(4) . . . . ?
C4 C1 C2 C3 -173.8(3) . . . . ?
C4 C5 C6 C7 0.7(6) . . . . ?
C5 C4 C9 C8 0.1(6) . . . . ?
C5 C6 C7 C8 -2.0(6) . . . . ?
C6 C7 C8 C9 2.3(7) . . . . ?
C7 C8 C9 C4 -1.4(6) . . . . ?
C9 C4 C5 C6 0.2(6) . . . . ?
C10 C11 C12 C13 -2.3(7) . . . . ?
C11 C10 C15 C14 -1.8(6) . . . . ?
C11 C12 C13 C14 -1.2(7) . . . . ?
C12 C13 C14 C15 3.2(7) . . . . ?
C13 C14 C15 C10 -1.6(7) . . . . ?
C15 C10 C11 C12 3.7(6) . . . . ?
C16 N3 N4 Au3 -173.6(2) . . . . ?
C16 N3 N4 C18 0.0(3) . . . . ?
C16 C17 C18 N4 0.0(4) . . . . ?
C16 C17 C18 C20 175.9(3) . . . . ?
C17 C16 C19 F1 115.1(4) . . . . ?
C17 C16 C19 F2 -124.0(4) . . . . ?
C17 C16 C19 F3 -3.8(5) . . . . ?
C17 C18 C20 F4 14.0(5) . . . . ?
C17 C18 C20 F5 134.3(4) . . . . ?
C17 C18 C20 F6 -104.7(4) . . . . ?
C19 C16 C17 C18 -175.8(3) . . . . ?
C21 N5 N6 Au1 -168.5(2) . . . . ?
C21 N5 N6 C23 0.1(4) . . . . ?
C21 C22 C23 N6 -0.5(4) . . . . ?
C21 C22 C23 C30 -179.8(3) . . . . ?
C21 C24 C25 C26 -178.8(3) . . . . ?
C21 C24 C29 C28 177.1(3) . . . . ?
C22 C21 C24 C25 152.1(4) . . . . ?
C22 C21 C24 C29 -25.4(6) . . . . ?
C22 C23 C30 C31 -38.4(5) . . . . ?
C22 C23 C30 C35 139.4(4) . . . . ?
C23 C30 C31 C32 176.5(3) . . . . ?
C23 C30 C35 C34 -177.3(3) . . . . ?
C24 C21 C22 C23 179.0(3) . . . . ?
C24 C25 C26 C27 1.8(5) . . . . ?
C25 C24 C29 C28 -0.5(6) . . . . ?
C25 C26 C27 C28 -0.4(6) . . . . ?
C26 C27 C28 C29 -1.4(6) . . . . ?
C27 C28 C29 C24 1.9(6) . . . . ?
C29 C24 C25 C26 -1.3(5) . . . . ?
C30 C31 C32 C33 0.7(6) . . . . ?
C31 C30 C35 C34 0.5(5) . . . . ?
C31 C32 C33 C34 0.6(7) . . . . ?
C32 C33 C34 C35 -1.3(7) . . . . ?
C33 C34 C35 C30 0.8(6) . . . . ?
C35 C30 C31 C32 -1.3(6) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 0.0000 -1.0000 -0.0316 0.0567 -0.0763
0.0000 -0.0000 1.0000 0.0316 -0.0567 0.0763
0.0000 -1.0000 -0.0000 0.0910 -0.0074 -0.0432
-0.0000 1.0000 0.0000 -0.0910 0.0074 0.0432
-1.0000 -0.0000 0.0000 -0.0216 -0.0363 -0.0393
1.0000 0.0000 -0.0000 0.0216 0.0363 0.0393
