#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:41:54 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302674 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/54/1575438.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_1575438
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         'C15 H15 Au3 F6 N6'
_chemical_formula_sum            'C15 H15 Au3 F6 N6'
_chemical_formula_weight         984.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-05-05
_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                 118.118(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5422(6)
_cell_length_b                   6.8158(3)
_cell_length_c                   13.1668(7)
_cell_measurement_reflns_used    8047
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      43.2030
_cell_measurement_theta_min      3.0720
_cell_volume                     992.73(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (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      140.00(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 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  28.00   0.50    2.00    --   -0.81  95.00 -86.96   72
  2  ω     -7.00  22.00   0.50    2.00    --   -0.81 100.00 -23.66   58
  3  ω     -3.00  24.00   0.50    2.00    --   -0.81  90.00  -8.59   54
  4  ω    -11.00  22.00   0.50    2.00    --   -0.81  99.00 101.49   66
  5  ω     -4.00  37.00   0.50    2.00    --  -10.00  22.00 -80.95   82
  6  ω    -19.00  13.00   0.50    2.00    --  -14.00  23.00 -94.94   64
  7  ω    -17.00  17.00   0.50    2.00    --   18.00 -28.00-137.57   68
  8  ω     -9.00  29.00   0.50    2.00    --   -0.81  25.00-174.77   76
;
_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      0.0416919000
_diffrn_orient_matrix_UB_12      -0.0381889000
_diffrn_orient_matrix_UB_13      -0.0171151000
_diffrn_orient_matrix_UB_21      -0.0486646000
_diffrn_orient_matrix_UB_22      -0.0307255000
_diffrn_orient_matrix_UB_23      -0.0531120000
_diffrn_orient_matrix_UB_31      0.0010199000
_diffrn_orient_matrix_UB_32      0.0918038000
_diffrn_orient_matrix_UB_33      -0.0249055000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12614
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         3.084
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    22.183
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.090
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.85a (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    3.293
_exptl_crystal_description       needle
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.102
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0244
_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)+(0.0202P)²+2.0254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2791
_reflns_number_total             3253
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01613d2.cif
_cod_data_source_block           rs-20-1_2
_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_original_cell_volume        992.72(10)
_cod_database_code               1575438
_shelx_shelxl_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C15 H15 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   0.665
_shelx_estimated_absorpt_t_min   0.042
_diffrn_oxdiff_ac3_digest_hkl    012ddcb25564f889061ffd2a1ca46b541f323a
_diffrn_oxdiff_digest_hkl
;
011b5566fe1f0accf2e3e892efe3d1fd9f799c
;
_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. Others
 Fixed Sof: H4B(0.5) H4C(0.5) H5A(0.5) H5B(0.5) H5C(0.5) H14A(0.5) H14B(0.5)
 H14C(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
3.a Me refined with riding coordinates:
 C4(H4A,H4B,H4C)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C12(H12)
3.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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 1.395
_oxdiff_exptl_absorpt_empirical_full_min 0.378
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.59035(2) 0.250000 0.42444(2) 0.01792(6) Uani 1 2 d S T P . .
Au2 Au 0.73989(2) 0.250000 0.71180(2) 0.01784(6) Uani 1 2 d S T P . .
Au3 Au 0.44025(2) 0.250000 0.58280(2) 0.01701(6) Uani 1 2 d S T P . .
F1 F 0.8856(3) 0.4071(6) 0.9897(3) 0.0474(9) Uani 1 1 d . . . . .
F2 F 0.8486(5) 0.250000 1.1114(4) 0.0438(12) Uani 1 2 d S T P . .
F3 F 0.2925(5) 0.250000 0.7114(5) 0.080(2) Uani 1 2 d S T P . .
N1 N 0.7711(5) 0.250000 0.5046(5) 0.0199(11) Uani 1 2 d S T P . .
N2 N 0.8308(5) 0.250000 0.6225(5) 0.0212(11) Uani 1 2 d S T P . .
N3 N 0.6539(5) 0.250000 0.8073(4) 0.0175(10) Uani 1 2 d S T P . .
N4 N 0.5315(5) 0.250000 0.7562(5) 0.0198(11) Uani 1 2 d S T P . .
N5 N 0.3507(5) 0.250000 0.4120(4) 0.0163(10) Uani 1 2 d S T P . .
N6 N 0.4094(5) 0.250000 0.3464(4) 0.0182(10) Uani 1 2 d S T P . .
C1 C 0.8555(6) 0.250000 0.4672(6) 0.0234(13) Uani 1 2 d S T P . .
C2 C 0.9689(6) 0.250000 0.5633(6) 0.0232(13) Uani 1 2 d S T P . .
H2 H 1.044711 0.250000 0.563372 0.028 Uiso 1 2 calc R U P . .
C3 C 0.9505(6) 0.250000 0.6582(6) 0.0229(13) Uani 1 2 d S T P . .
C4 C 0.8203(7) 0.250000 0.3429(6) 0.0317(16) Uani 1 2 d S T P . .
H4A H 0.893090 0.250000 0.333210 0.048 Uiso 0.5 1 calc R U P A -1
H4B H 0.772223 0.132601 0.306664 0.048 Uiso 0.5 1 calc R U P A -1
H4C H 0.772224 0.367399 0.306665 0.048 Uiso 0.5 1 calc R U P A -1
C5 C 1.0397(7) 0.250000 0.7848(6) 0.0321(16) Uani 1 2 d S T P . .
H5A H 1.003826 0.315879 0.827618 0.048 Uiso 0.5 1 calc R U P B -1
H5B H 1.113177 0.319665 0.797157 0.048 Uiso 0.5 1 calc R U P B -1
H5C H 1.060029 0.114456 0.811962 0.048 Uiso 0.5 1 calc R U P B -1
C6 C 0.6976(6) 0.250000 0.9222(5) 0.0196(12) Uani 1 2 d S T P . .
C7 C 0.6015(6) 0.250000 0.9477(6) 0.0235(13) Uani 1 2 d S T P . .
H7 H 0.604879 0.250000 1.021312 0.028 Uiso 1 2 calc R U P . .
C8 C 0.5010(6) 0.250000 0.8418(5) 0.0200(12) Uani 1 2 d S T P . .
C9 C 0.8289(7) 0.250000 1.0022(6) 0.0288(15) Uani 1 2 d S T P . .
C10 C 0.3733(7) 0.250000 0.8201(6) 0.0268(15) Uani 1 2 d S T P . .
C11 C 0.2300(6) 0.250000 0.3403(6) 0.0182(12) Uani 1 2 d S T P . .
C12 C 0.2121(6) 0.250000 0.2270(6) 0.0232(13) Uani 1 2 d S T P . .
H12 H 0.136814 0.250000 0.158446 0.028 Uiso 1 2 calc R U P . .
C13 C 0.3271(6) 0.250000 0.2352(5) 0.0191(12) Uani 1 2 d S T P . .
C14 C 0.1418(6) 0.250000 0.3847(6) 0.0231(13) Uani 1 2 d S T P . .
H14A H 0.169265 0.339694 0.450467 0.035 Uiso 0.5 1 calc R U P C -1
H14B H 0.134709 0.117125 0.409340 0.035 Uiso 0.5 1 calc R U P C -1
H14C H 0.062929 0.293181 0.323913 0.035 Uiso 0.5 1 calc R U P C -1
C15 C 0.3651(6) 0.250000 0.1440(6) 0.0237(14) Uani 1 2 d S T P . .
H15A H 0.295658 0.282249 0.069742 0.035 Uiso 0.5 1 calc R U P D -1
H15B H 0.395872 0.119846 0.139565 0.035 Uiso 0.5 1 calc R U P D -1
H15C H 0.428883 0.347904 0.162565 0.035 Uiso 0.5 1 calc R U P D -1
F4 F 0.3505(4) 0.4035(8) 0.8674(5) 0.0853(17) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0075
1 0 0 0.0075
0 0 1 0.0060
0 0 -1 0.0161
0 -1 0 0.2256
0 1 0 0.1616
1 0 -1 0.0126
-1 0 1 0.0066
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
N1 Au1 Au2 60.67(15) . . ?
N1 Au1 N6 179.2(2) . . ?
N6 Au1 Au2 118.50(14) . . ?
Au3 Au2 Au1 61.554(10) . . ?
N2 Au2 Au1 60.12(16) . . ?
N2 Au2 Au3 121.68(16) . . ?
N2 Au2 N3 177.9(2) . . ?
N3 Au2 Au1 122.00(14) . . ?
N3 Au2 Au3 60.44(14) . . ?
N4 Au3 Au2 61.19(15) . . ?
N5 Au3 Au2 118.70(15) . . ?
N5 Au3 N4 179.9(2) . . ?
N2 N1 Au1 118.5(4) . . ?
C1 N1 Au1 133.7(5) . . ?
C1 N1 N2 107.8(5) . . ?
N1 N2 Au2 120.7(4) . . ?
C3 N2 Au2 130.6(5) . . ?
C3 N2 N1 108.7(5) . . ?
N4 N3 Au2 120.4(4) . . ?
C6 N3 Au2 130.6(4) . . ?
C6 N3 N4 108.9(5) . . ?
N3 N4 Au3 117.9(4) . . ?
C8 N4 Au3 135.5(5) . . ?
C8 N4 N3 106.6(5) . . ?
N6 N5 Au3 121.8(4) . . ?
C11 N5 Au3 129.7(4) . . ?
C11 N5 N6 108.4(5) . . ?
N5 N6 Au1 119.4(4) . . ?
C13 N6 Au1 131.7(4) . . ?
C13 N6 N5 108.8(5) . . ?
N1 C1 C2 107.9(6) . . ?
N1 C1 C4 121.4(6) . . ?
C2 C1 C4 130.6(6) . . ?
C1 C2 H2 126.6 . . ?
C3 C2 C1 106.8(6) . . ?
C3 C2 H2 126.6 . . ?
N2 C3 C2 108.7(6) . . ?
N2 C3 C5 120.7(6) . . ?
C2 C3 C5 130.6(6) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 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 . . ?
N3 C6 C7 109.3(6) . . ?
N3 C6 C9 121.9(6) . . ?
C7 C6 C9 128.8(6) . . ?
C6 C7 H7 128.1 . . ?
C8 C7 C6 103.9(6) . . ?
C8 C7 H7 128.1 . . ?
N4 C8 C7 111.3(6) . . ?
N4 C8 C10 122.8(6) . . ?
C7 C8 C10 125.8(6) . . ?
F1 C9 F1 106.3(6) . 4_565 ?
F1 C9 F2 107.0(4) . . ?
F1 C9 F2 107.0(4) 4_565 . ?
F1 C9 C6 113.0(4) 4_565 . ?
F1 C9 C6 113.0(4) . . ?
F2 C9 C6 110.2(6) . . ?
F3 C10 C8 114.7(6) . . ?
F3 C10 F4 106.8(5) . . ?
F3 C10 F4 106.8(5) . 4_565 ?
F4 C10 C8 111.3(4) . . ?
F4 C10 C8 111.3(4) 4_565 . ?
F4 C10 F4 105.3(7) 4_565 . ?
N5 C11 C12 108.0(5) . . ?
N5 C11 C14 121.6(6) . . ?
C12 C11 C14 130.4(6) . . ?
C11 C12 H12 127.0 . . ?
C13 C12 C11 106.1(6) . . ?
C13 C12 H12 127.0 . . ?
N6 C13 C12 108.7(6) . . ?
N6 C13 C15 120.6(6) . . ?
C12 C13 C15 130.6(6) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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 3.3383(4) . ?
Au1 N1 1.999(5) . ?
Au1 N6 2.002(5) . ?
Au2 Au3 3.3154(4) . ?
Au2 N2 1.986(5) . ?
Au2 N3 2.005(5) . ?
Au3 N4 2.014(5) . ?
Au3 N5 1.985(5) . ?
F1 C9 1.338(5) . ?
F2 C9 1.338(8) . ?
F3 C10 1.306(9) . ?
N1 N2 1.370(8) . ?
N1 C1 1.362(8) . ?
N2 C3 1.345(8) . ?
N3 N4 1.356(7) . ?
N3 C6 1.344(8) . ?
N4 C8 1.350(8) . ?
N5 N6 1.374(7) . ?
N5 C11 1.354(8) . ?
N6 C13 1.336(8) . ?
C1 C2 1.388(10) . ?
C1 C4 1.480(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(10) . ?
C3 C5 1.507(10) . ?
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 1.396(9) . ?
C6 C9 1.478(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(10) . ?
C8 C10 1.489(9) . ?
C10 F4 1.316(6) . ?
C10 F4 1.316(6) 4_565 ?
C11 C12 1.400(9) . ?
C11 C14 1.475(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(9) . ?
C13 C15 1.486(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 0.000(2) . . . . ?
Au1 N1 N2 C3 180.000(2) . . . . ?
Au1 N1 C1 C2 180.000(2) . . . . ?
Au1 N1 C1 C4 0.000(3) . . . . ?
Au1 N6 C13 C12 180.000(1) . . . . ?
Au1 N6 C13 C15 0.000(2) . . . . ?
Au2 N2 C3 C2 180.000(2) . . . . ?
Au2 N2 C3 C5 0.000(4) . . . . ?
Au2 N3 N4 Au3 0.000(2) . . . . ?
Au2 N3 N4 C8 180.000(3) . . . . ?
Au2 N3 C6 C7 180.000(4) . . . . ?
Au2 N3 C6 C9 0.000(5) . . . . ?
Au3 N4 C8 C7 180.000(4) . . . . ?
Au3 N4 C8 C10 0.000(5) . . . . ?
Au3 N5 N6 Au1 0.000(1) . . . . ?
Au3 N5 N6 C13 180.000(1) . . . . ?
Au3 N5 C11 C12 180.000(1) . . . . ?
Au3 N5 C11 C14 0.000(2) . . . . ?
N1 N2 C3 C2 0.000(2) . . . . ?
N1 N2 C3 C5 180.000(3) . . . . ?
N1 C1 C2 C3 0.000(3) . . . . ?
N2 N1 C1 C2 0.000(2) . . . . ?
N2 N1 C1 C4 180.000(2) . . . . ?
N3 N4 C8 C7 0.000(4) . . . . ?
N3 N4 C8 C10 180.000(4) . . . . ?
N3 C6 C7 C8 0.000(4) . . . . ?
N3 C6 C9 F1 -60.4(4) . . . 4_565 ?
N3 C6 C9 F1 60.4(4) . . . . ?
N3 C6 C9 F2 180.000(4) . . . . ?
N4 N3 C6 C7 0.000(4) . . . . ?
N4 N3 C6 C9 180.000(4) . . . . ?
N4 C8 C10 F3 0.000(4) . . . . ?
N4 C8 C10 F4 -121.4(5) . . . . ?
N4 C8 C10 F4 121.4(5) . . . 4_565 ?
N5 N6 C13 C12 0.000(1) . . . . ?
N5 N6 C13 C15 180.000(1) . . . . ?
N5 C11 C12 C13 0.000(1) . . . . ?
N6 N5 C11 C12 0.000(1) . . . . ?
N6 N5 C11 C14 180.000(1) . . . . ?
C1 N1 N2 Au2 180.000(1) . . . . ?
C1 N1 N2 C3 0.000(2) . . . . ?
C1 C2 C3 N2 0.000(2) . . . . ?
C1 C2 C3 C5 180.000(2) . . . . ?
C4 C1 C2 C3 180.000(3) . . . . ?
C6 N3 N4 Au3 180.000(2) . . . . ?
C6 N3 N4 C8 0.000(3) . . . . ?
C6 C7 C8 N4 0.000(4) . . . . ?
C6 C7 C8 C10 180.000(4) . . . . ?
C7 C6 C9 F1 -119.6(4) . . . . ?
C7 C6 C9 F1 119.6(4) . . . 4_565 ?
C7 C6 C9 F2 0.000(5) . . . . ?
C7 C8 C10 F3 180.000(4) . . . . ?
C7 C8 C10 F4 58.6(5) . . . . ?
C7 C8 C10 F4 -58.6(5) . . . 4_565 ?
C9 C6 C7 C8 180.000(4) . . . . ?
C11 N5 N6 Au1 180.000(1) . . . . ?
C11 N5 N6 C13 0.000(1) . . . . ?
C11 C12 C13 N6 0.000(1) . . . . ?
C11 C12 C13 C15 180.000(1) . . . . ?
C14 C11 C12 C13 180.000(1) . . . . ?
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
-1.0000 -0.0000 0.0000 -0.0417 0.0487 -0.0010
1.0000 0.0000 -0.0000 0.0417 -0.0487 0.0010
0.0000 -0.0000 1.0000 -0.0171 -0.0531 -0.0249
-0.0000 0.0000 -1.0000 0.0171 0.0531 0.0249
-0.0000 -1.0000 0.0000 0.0382 0.0307 -0.0918
0.0000 1.0000 -0.0000 -0.0382 -0.0307 0.0918
1.0000 0.0000 -1.0000 0.0588 0.0044 0.0259
-1.0000 -0.0000 1.0000 -0.0588 -0.0044 -0.0259
