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

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

data_1Ph_123K
_database_code_depnum_ccdc_archive 'CCDC 2219089'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_chemical_formula_moiety         'C27 H31 Au N2'
_chemical_formula_sum            'C27 H31 Au N2'
_chemical_formula_weight         580.527
_chemical_oxdiff_formula         'Au N C H'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -4.01093 7.72880 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.5629(3)
_cell_length_b                   15.6651(5)
_cell_length_c                   16.4537(4)
_cell_angle_alpha                94.212(2)
_cell_angle_beta                 100.250(2)
_cell_angle_gamma                100.060(3)
_cell_volume                     2374.26(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12280
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.0930
_cell_measurement_theta_min      2.8450
_exptl_absorpt_coefficient_mu    11.739
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
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_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       block
_exptl_crystal_F_000             1131.879
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.9891
_diffrn_reflns_Laue_measured_fraction_max 0.9477
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27456
_diffrn_reflns_point_group_measured_fraction_full 0.9891
_diffrn_reflns_point_group_measured_fraction_max 0.9477
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.25
_diffrn_reflns_theta_min         2.88
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9891
_diffrn_measured_fraction_theta_max 0.9477
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00 120.00   0.50    0.16    --   47.78  17.00  30.00  158
  2  ω    128.00 175.00   0.50    0.63    --  102.75  19.00 120.00   94
  3  ω     96.00 174.00   0.50    0.63    --  102.75  57.00  90.00  156
  4  ω     95.00 164.00   0.50    0.63    --  102.75  17.00  30.00  138
  5  ω    120.00 171.00   0.50    0.63    --  102.75  37.00 -30.00  102
  6  ω    102.00 156.00   0.50    0.63    --  102.75  19.00 -90.00  108
  7  ω     32.00  65.00   0.50    0.63    --  102.75 -57.00  30.00   66
  8  ω     32.00  76.00   0.50    0.63    --  102.75 -77.00  60.00   88
  9  ω     98.00 124.00   0.50    0.63    --  102.75 -77.00  60.00   52
 10  ω     38.00 102.00   0.50    0.63    --  102.75 -77.00 -60.00  128
 11  ω     52.00  90.00   0.50    0.16    --   47.78-125.00 -90.00   76
 12  ω     67.00 101.00   0.50    0.63    --  102.75-125.00-150.00   68
 13  ω     32.00 104.00   0.50    0.63    --  102.75 -99.00 -60.00  144
 14  ω     81.00 106.00   0.50    0.63    --  102.75 -99.00 -30.00   50
 15  ω     72.00 109.00   0.50    0.63    --  102.75-125.00  60.00   74
 16  ω     42.00  68.00   0.50    0.63    --  102.75-125.00  60.00   52
 17  ω     31.00  74.00   0.50    0.63    --  102.75 -99.00  60.00   86
 18  ω     64.00 106.00   0.50    0.63    --  102.75 -99.00  90.00   84
 19  ω     33.00  72.00   0.50    0.63    --  102.75 -99.00-120.00   78
 20  ω     74.00 106.00   0.50    0.63    --  102.75 -99.00-120.00   64
 21  ω     31.00 105.00   0.50    0.63    --  102.75 -99.00-150.00  148
 22  ω    -25.00  14.00   0.50    0.16    --   47.78 -17.00-138.00   78
 23  ω    -11.00  61.00   0.50    0.16    --   47.78 -57.00-120.00  144
 24  ω     -8.00  57.00   0.50    0.16    --   47.78 -57.00  90.00  130
 25  ω     80.00 162.00   0.50    0.63    --  102.75 125.00  30.00  164
 26  ω    -34.00  21.00   0.50    0.16    --  -47.78  37.00 -60.00  110
 27  ω     -5.00  20.00   0.50    0.16    --  -47.78  17.00  30.00   50
 28  ω    -11.00  20.00   0.50    0.16    --  -47.78  19.00-120.00   62
 29  ω     -6.00  19.00   0.50    0.16    --  -47.78  19.00-180.00   50
 30  ω    -65.00 -39.00   0.50    0.63    -- -102.00  57.00-120.00   52
 31  ω    -60.00 -33.00   0.50    0.63    -- -102.00  57.00   0.00   54
 32  ω    -65.00 -40.00   0.50    0.63    -- -102.00  57.00  30.00   50
 33  ω    -64.00 -30.00   0.50    0.63    -- -102.00  57.00 120.00   68
 34  ω   -110.00 -40.00   0.50    0.63    -- -102.00 125.00  90.00  140
 35  ω   -172.00-104.00   0.50    0.63    -- -102.00 -17.00-138.00  136
 36  ω   -119.00 -42.00   0.50    0.16    --  -47.78 -17.00-138.00  154
 37  ω   -168.00-110.00   0.50    0.63    -- -102.00 -99.00  30.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1307870000
_diffrn_orient_matrix_UB_12      -0.0460526000
_diffrn_orient_matrix_UB_13      0.0131350000
_diffrn_orient_matrix_UB_21      -0.1034273000
_diffrn_orient_matrix_UB_22      -0.0892805000
_diffrn_orient_matrix_UB_23      -0.0171200000
_diffrn_orient_matrix_UB_31      0.0041521000
_diffrn_orient_matrix_UB_32      -0.0012203000
_diffrn_orient_matrix_UB_33      -0.0932433000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                8009
_reflns_number_total             9415
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.7185
_refine_diff_density_min         -1.3171
_refine_diff_density_rms         0.2388
_refine_ls_d_res_high            0.7937
_refine_ls_d_res_low             15.3342
_refine_ls_goodness_of_fit_ref   1.0687
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    96
_refine_ls_number_parameters     553
_refine_ls_number_reflns         9415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.0687
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²+18.4577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1298
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C3a(H3aa,H3ab), C3b(H3ba,H3bb), C2b(H2ba,H2bb), C2a(H2aa,H2ab)
1.b Aromatic/amide H refined with riding coordinates:
 C23a(H23a), C17b(H17b), C26a(H26a), C27b(H27b), C15b(H15b), C17a(H17a),
 C26b(H26b), C6b(H6b), C23b(H23b), C24a(H24a), C15a(H15a), C24b(H24b),
 C27a(H27a), C8b(H8b), C25a(H25a), C25b(H25b), C8a(H8a), C6a(H6a)
1.c Idealised Me refined as rotating group:
 C21b(H21a,H21b,H21c), C19a(H19d,H19e,H19f), C20b(H20a,H20b,H20c), C19b(H19a,
 H19b,H19c), C10a(H10d,H10e,H10f), C10b(H10a,H10b,H10c), C20a(H20d,H20e,H20f),
 C12a(H12d,H12e,H12f), C21a(H21d,H21e,H21f), C11a(H11d,H11e,H11f), C12b(H12a,
 H12b,H12c), C11b(H11a,H11b,H11c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Au1b Au 0.52510(3) 0.563054(18) 0.271898(17) 0.02887(10) Uani 1.000000 .
Au1a Au 0.26054(3) 0.008217(19) 0.270210(16) 0.02751(10) Uani 1.000000 .
N2a N 0.5169(7) -0.0862(4) 0.2864(4) 0.0311(13) Uani 1.000000 .
N1a N 0.4618(7) -0.0390(4) 0.1668(4) 0.0337(14) Uani 1.000000 .
N2b N 0.3768(7) 0.3830(4) 0.1959(4) 0.0315(13) Uani 1.000000 .
N1b N 0.2770(7) 0.4229(4) 0.2982(4) 0.0314(13) Uani 1.000000 .
C22b C 0.6950(8) 0.6666(4) 0.2937(5) 0.0289(14) Uani 1.000000 .
C22a C 0.1046(7) 0.0767(5) 0.2867(5) 0.0287(14) Uani 1.000000 .
C16a C 0.4806(8) -0.1861(5) 0.5139(4) 0.0287(14) Uani 1.000000 .
C1a C 0.4253(8) -0.0472(5) 0.2418(4) 0.0291(14) Uani 1.000000 .
C23a C 0.0345(7) 0.1113(5) 0.2184(5) 0.0298(15) Uani 1.000000 .
H23a H 0.0591(7) 0.0998(5) 0.1671(5) 0.0357(18) Uiso 1.000000 R
C13b C 0.2278(8) 0.4780(5) 0.3566(5) 0.0327(16) Uani 1.000000 .
C16b C 0.1255(8) 0.5795(5) 0.4696(5) 0.0324(16) Uani 1.000000 .
C17b C 0.2225(8) 0.5261(5) 0.4970(5) 0.0344(16) Uani 1.000000 .
H17b H 0.2542(8) 0.5253(5) 0.5537(5) 0.041(2) Uiso 1.000000 R
C26a C -0.0432(8) 0.1483(5) 0.3680(5) 0.0341(16) Uani 1.000000 .
H26a H -0.0667(8) 0.1613(5) 0.4194(5) 0.0409(19) Uiso 1.000000 R
C13a C 0.5016(8) -0.1179(5) 0.3647(4) 0.0302(15) Uani 1.000000 .
C5a C 0.4160(8) 0.0917(5) 0.1025(4) 0.0312(15) Uani 1.000000 .
C27b C 0.7302(8) 0.7245(5) 0.3666(5) 0.0310(15) Uani 1.000000 .
H27b H 0.6699(8) 0.7190(5) 0.4052(5) 0.0372(18) Uiso 1.000000 R
C15b C 0.0770(8) 0.5792(5) 0.3844(5) 0.0336(16) Uani 1.000000 .
H15b H 0.0086(8) 0.6126(5) 0.3661(5) 0.0403(19) Uiso 1.000000 R
C14a C 0.4050(8) -0.1960(5) 0.3649(4) 0.0303(15) Uani 1.000000 .
C18b C 0.2722(8) 0.4741(5) 0.4411(5) 0.0306(15) Uani 1.000000 .
C14b C 0.1285(8) 0.5299(5) 0.3257(5) 0.0325(15) Uani 1.000000 .
C17a C 0.5754(8) -0.1097(5) 0.5114(5) 0.0318(15) Uani 1.000000 .
H17a H 0.6315(8) -0.0804(5) 0.5609(5) 0.0381(18) Uiso 1.000000 R
C3a C 0.6306(10) -0.1088(7) 0.2429(5) 0.045(2) Uani 1.000000 .
H3aa H 0.7264(10) -0.0811(7) 0.2729(5) 0.054(3) Uiso 1.000000 R
H3ab H 0.6250(10) -0.1714(7) 0.2356(5) 0.054(3) Uiso 1.000000 R
C21b C 0.3699(9) 0.4120(6) 0.4723(5) 0.0386(18) Uani 1.000000 .
H21a H 0.318(2) 0.3530(6) 0.459(4) 0.058(3) Uiso 1.000000 GR
H21b H 0.453(4) 0.420(3) 0.447(3) 0.058(3) Uiso 1.000000 GR
H21c H 0.401(6) 0.424(3) 0.5315(7) 0.058(3) Uiso 1.000000 GR
C26b C 0.8540(9) 0.7905(6) 0.3826(5) 0.0390(18) Uani 1.000000 .
H26b H 0.8762(9) 0.8268(6) 0.4323(5) 0.047(2) Uiso 1.000000 R
C19a C 0.7001(10) 0.0083(6) 0.4385(6) 0.0419(19) Uani 1.000000 .
H19d H 0.787(3) -0.0063(6) 0.425(4) 0.063(3) Uiso 1.000000 GR
H19e H 0.661(3) 0.043(2) 0.398(3) 0.063(3) Uiso 1.000000 GR
H19f H 0.721(6) 0.040(2) 0.4926(13) 0.063(3) Uiso 1.000000 GR
C6b C 0.6918(10) 0.3810(5) 0.0936(5) 0.0404(18) Uani 1.000000 .
H6b H 0.7899(10) 0.3794(5) 0.1077(5) 0.048(2) Uiso 1.000000 R
C4a C 0.3828(8) 0.0017(5) 0.1033(4) 0.0272(14) Uani 1.000000 .
C1b C 0.3769(8) 0.4495(4) 0.2527(4) 0.0284(14) Uani 1.000000 .
C23b C 0.7875(8) 0.6806(5) 0.2368(5) 0.0342(16) Uani 1.000000 .
H23b H 0.7669(8) 0.6443(5) 0.1872(5) 0.0410(19) Uiso 1.000000 R
C3b C 0.1943(9) 0.3336(5) 0.2691(5) 0.0368(17) Uani 1.000000 .
H3ba H 0.1941(9) 0.2973(5) 0.3144(5) 0.044(2) Uiso 1.000000 R
H3bb H 0.0952(9) 0.3344(5) 0.2432(5) 0.044(2) Uiso 1.000000 R
C24a C -0.0690(8) 0.1616(5) 0.2232(5) 0.0344(16) Uani 1.000000 .
H24a H -0.1119(8) 0.1831(5) 0.1757(5) 0.0413(19) Uiso 1.000000 R
C15a C 0.3959(8) -0.2290(5) 0.4411(5) 0.0318(15) Uani 1.000000 .
H15a H 0.3317(8) -0.2806(5) 0.4424(5) 0.0382(18) Uiso 1.000000 R
C5b C 0.6119(9) 0.3830(5) 0.1562(5) 0.0346(16) Uani 1.000000 .
C7b C 0.6301(11) 0.3813(6) 0.0108(5) 0.045(2) Uani 1.000000 .
C24b C 0.9087(9) 0.7469(6) 0.2522(5) 0.0397(18) Uani 1.000000 .
H24b H 0.9673(9) 0.7543(6) 0.2128(5) 0.048(2) Uiso 1.000000 R
C20b C 0.0736(9) 0.6386(6) 0.5307(5) 0.0408(19) Uani 1.000000 .
H20a H 0.056(7) 0.6084(17) 0.578(2) 0.061(3) Uiso 1.000000 GR
H20b H 0.146(3) 0.690(2) 0.549(3) 0.061(3) Uiso 1.000000 GR
H20c H -0.015(4) 0.654(4) 0.5040(14) 0.061(3) Uiso 1.000000 GR
C2b C 0.2786(9) 0.3023(5) 0.2062(5) 0.0349(16) Uani 1.000000 .
H2ba H 0.2145(9) 0.2778(5) 0.1541(5) 0.042(2) Uiso 1.000000 R
H2bb H 0.3326(9) 0.2590(5) 0.2273(5) 0.042(2) Uiso 1.000000 R
C18a C 0.5897(8) -0.0754(5) 0.4376(5) 0.0320(15) Uani 1.000000 .
C4b C 0.4652(9) 0.3849(5) 0.1335(5) 0.0323(16) Uani 1.000000 .
C27a C 0.0598(9) 0.0960(5) 0.3619(5) 0.0342(16) Uani 1.000000 .
H27a H 0.1003(9) 0.0732(5) 0.4092(5) 0.0410(19) Uiso 1.000000 R
C8b C 0.4861(12) 0.3833(6) -0.0094(5) 0.045(2) Uani 1.000000 .
H8b H 0.4439(12) 0.3836(6) -0.0648(5) 0.053(3) Uiso 1.000000 R
C25a C -0.1100(8) 0.1805(5) 0.2995(5) 0.0361(17) Uani 1.000000 .
H25a H -0.1804(8) 0.2140(5) 0.3033(5) 0.043(2) Uiso 1.000000 R
C19b C 0.0756(10) 0.5319(6) 0.2345(5) 0.0407(18) Uani 1.000000 .
H19a H 0.143(4) 0.573(3) 0.2133(10) 0.061(3) Uiso 1.000000 GR
H19b H 0.066(7) 0.4749(12) 0.2059(7) 0.061(3) Uiso 1.000000 GR
H19c H -0.017(4) 0.549(4) 0.2258(6) 0.061(3) Uiso 1.000000 GR
C9a C 0.2706(8) -0.0501(5) 0.0434(5) 0.0326(16) Uani 1.000000 .
C7a C 0.2151(8) 0.0813(6) -0.0131(4) 0.0340(16) Uani 1.000000 .
C2a C 0.5943(9) -0.0730(6) 0.1597(5) 0.0397(19) Uani 1.000000 .
H2aa H 0.5760(9) -0.1186(6) 0.1138(5) 0.048(2) Uiso 1.000000 R
H2ab H 0.6716(9) -0.0269(6) 0.1523(5) 0.048(2) Uiso 1.000000 R
C9b C 0.3991(10) 0.3851(5) 0.0516(5) 0.0384(18) Uani 1.000000 .
C10a C 0.5381(10) 0.1462(6) 0.1648(6) 0.045(2) Uani 1.000000 .
H10d H 0.512(3) 0.149(4) 0.2184(10) 0.067(3) Uiso 1.000000 GR
H10e H 0.623(2) 0.121(3) 0.167(3) 0.067(3) Uiso 1.000000 GR
H10f H 0.558(5) 0.2040(14) 0.149(2) 0.067(3) Uiso 1.000000 GR
C10b C 0.6859(10) 0.3818(6) 0.2458(5) 0.0410(18) Uani 1.000000 .
H10a H 0.783(3) 0.372(4) 0.2473(6) 0.061(3) Uiso 1.000000 GR
H10b H 0.689(7) 0.4368(17) 0.2767(11) 0.061(3) Uiso 1.000000 GR
H10c H 0.632(4) 0.336(3) 0.2699(14) 0.061(3) Uiso 1.000000 GR
C25b C 0.9437(9) 0.8024(6) 0.3256(6) 0.0424(19) Uani 1.000000 .
H25b H 1.0255(9) 0.8465(6) 0.3361(6) 0.051(2) Uiso 1.000000 R
C20a C 0.3135(10) -0.2446(6) 0.2848(5) 0.0426(19) Uani 1.000000 .
H20d H 0.260(6) -0.2059(14) 0.255(2) 0.064(3) Uiso 1.000000 GR
H20e H 0.3750(12) -0.266(4) 0.2511(19) 0.064(3) Uiso 1.000000 GR
H20f H 0.247(5) -0.293(3) 0.2972(5) 0.064(3) Uiso 1.000000 GR
C8a C 0.1877(9) -0.0082(6) -0.0124(5) 0.0377(18) Uani 1.000000 .
H8a H 0.1107(9) -0.0415(6) -0.0508(5) 0.045(2) Uiso 1.000000 R
C12a C 0.2437(11) -0.1481(6) 0.0432(6) 0.048(2) Uani 1.000000 .
H12d H 0.330(3) -0.1691(8) 0.037(5) 0.072(3) Uiso 1.000000 GR
H12e H 0.218(8) -0.1633(6) 0.095(2) 0.072(3) Uiso 1.000000 GR
H12f H 0.166(5) -0.1741(6) -0.002(3) 0.072(3) Uiso 1.000000 GR
C21a C 0.4687(10) -0.2223(6) 0.5963(5) 0.0407(19) Uani 1.000000 .
H21d H 0.561(2) -0.208(4) 0.6332(16) 0.061(3) Uiso 1.000000 GR
H21e H 0.399(6) -0.198(3) 0.620(2) 0.061(3) Uiso 1.000000 GR
H21f H 0.439(7) -0.2845(7) 0.5870(7) 0.061(3) Uiso 1.000000 GR
C6a C 0.3311(9) 0.1307(5) 0.0444(5) 0.0330(16) Uani 1.000000 .
H6a H 0.3520(9) 0.1909(5) 0.0439(5) 0.0396(19) Uiso 1.000000 R
C11a C 0.1252(10) 0.1250(7) -0.0761(5) 0.046(2) Uani 1.000000 .
H11d H 0.1874(12) 0.160(4) -0.106(3) 0.069(3) Uiso 1.000000 GR
H11e H 0.058(5) 0.0813(7) -0.115(3) 0.069(3) Uiso 1.000000 GR
H11f H 0.073(6) 0.161(4) -0.0482(7) 0.069(3) Uiso 1.000000 GR
C12b C 0.2425(11) 0.3877(7) 0.0253(6) 0.050(2) Uani 1.000000 .
H12a H 0.1875(14) 0.3292(7) 0.014(5) 0.075(3) Uiso 1.000000 GR
H12b H 0.210(2) 0.418(4) 0.0691(19) 0.075(3) Uiso 1.000000 GR
H12c H 0.2287(15) 0.417(4) -0.024(3) 0.075(3) Uiso 1.000000 GR
C11b C 0.7179(14) 0.3787(7) -0.0571(7) 0.062(3) Uani 1.000000 .
H11a H 0.812(4) 0.415(5) -0.038(2) 0.093(5) Uiso 1.000000 GR
H11b H 0.728(8) 0.3197(11) -0.071(4) 0.093(5) Uiso 1.000000 GR
H11c H 0.669(5) 0.400(6) -0.105(2) 0.093(5) Uiso 1.000000 GR


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
Au1b C22b 2.046(7) . ?
Au1b C1b 2.037(6) . ?
Au1a C22a 2.027(7) . ?
Au1a C1a 2.033(7) . ?
N2a C1a 1.305(10) . ?
N2a C13a 1.437(9) . ?
N2a C3a 1.481(9) . ?
N1a C1a 1.350(9) . ?
N1a C4a 1.433(9) . ?
N1a C2a 1.477(9) . ?
N2b C1b 1.347(9) . ?
N2b C2b 1.476(9) . ?
N2b C4b 1.440(9) . ?
N1b C13b 1.440(9) . ?
N1b C1b 1.345(9) . ?
N1b C3b 1.480(10) . ?
C22b C27b 1.402(11) . ?
C22b C23b 1.400(10) . ?
C22a C23a 1.398(10) . ?
C22a C27a 1.409(10) . ?
C16a C17a 1.378(11) . ?
C16a C15a 1.374(11) . ?
C16a C21a 1.522(10) . ?
C23a H23a 0.9300 . ?
C23a C24a 1.377(11) . ?
C13b C18b 1.388(11) . ?
C13b C14b 1.407(11) . ?
C16b C17b 1.393(12) . ?
C16b C15b 1.396(11) . ?
C16b C20b 1.521(10) . ?
C17b H17b 0.9300 . ?
C17b C18b 1.384(11) . ?
C26a H26a 0.9300 . ?
C26a C27a 1.398(11) . ?
C26a C25a 1.368(12) . ?
C13a C14a 1.399(11) . ?
C13a C18a 1.385(11) . ?
C5a C4a 1.391(11) . ?
C5a C10a 1.497(11) . ?
C5a C6a 1.389(11) . ?
C27b H27b 0.9300 . ?
C27b C26b 1.401(11) . ?
C15b H15b 0.9300 . ?
C15b C14b 1.401(10) . ?
C14a C15a 1.402(10) . ?
C14a C20a 1.513(10) . ?
C18b C21b 1.517(11) . ?
C14b C19b 1.500(11) . ?
C17a H17a 0.9300 . ?
C17a C18a 1.382(11) . ?
C3a H3aa 0.9700 . ?
C3a H3ab 0.9700 . ?
C3a C2a 1.524(11) . ?
C21b H21a 0.9600 . ?
C21b H21b 0.9600 . ?
C21b H21c 0.9600 . ?
C26b H26b 0.9300 . ?
C26b C25b 1.380(13) . ?
C19a H19d 0.9600 . ?
C19a H19e 0.9600 . ?
C19a H19f 0.9600 . ?
C19a C18a 1.530(11) . ?
C6b H6b 0.9300 . ?
C6b C5b 1.389(11) . ?
C6b C7b 1.386(13) . ?
C4a C9a 1.409(10) . ?
C23b H23b 0.9300 . ?
C23b C24b 1.387(12) . ?
C3b H3ba 0.9700 . ?
C3b H3bb 0.9700 . ?
C3b C2b 1.523(11) . ?
C24a H24a 0.9300 . ?
C24a C25a 1.408(11) . ?
C15a H15a 0.9300 . ?
C5b C4b 1.392(12) . ?
C5b C10b 1.521(12) . ?
C7b C8b 1.365(15) . ?
C7b C11b 1.514(11) . ?
C24b H24b 0.9300 . ?
C24b C25b 1.388(13) . ?
C20b H20a 0.9600 . ?
C20b H20b 0.9600 . ?
C20b H20c 0.9600 . ?
C2b H2ba 0.9700 . ?
C2b H2bb 0.9700 . ?
C4b C9b 1.384(11) . ?
C27a H27a 0.9300 . ?
C8b H8b 0.9300 . ?
C8b C9b 1.413(12) . ?
C25a H25a 0.9300 . ?
C19b H19a 0.9600 . ?
C19b H19b 0.9600 . ?
C19b H19c 0.9600 . ?
C9a C8a 1.383(12) . ?
C9a C12a 1.510(11) . ?
C7a C8a 1.383(12) . ?
C7a C6a 1.394(11) . ?
C7a C11a 1.508(11) . ?
C2a H2aa 0.9700 . ?
C2a H2ab 0.9700 . ?
C9b C12b 1.492(13) . ?
C10a H10d 0.9600 . ?
C10a H10e 0.9600 . ?
C10a H10f 0.9600 . ?
C10b H10a 0.9600 . ?
C10b H10b 0.9600 . ?
C10b H10c 0.9600 . ?
C25b H25b 0.9300 . ?
C20a H20d 0.9600 . ?
C20a H20e 0.9600 . ?
C20a H20f 0.9600 . ?
C8a H8a 0.9300 . ?
C12a H12d 0.9600 . ?
C12a H12e 0.9600 . ?
C12a H12f 0.9600 . ?
C21a H21d 0.9600 . ?
C21a H21e 0.9600 . ?
C21a H21f 0.9600 . ?
C6a H6a 0.9300 . ?
C11a H11d 0.9600 . ?
C11a H11e 0.9600 . ?
C11a H11f 0.9600 . ?
C12b H12a 0.9600 . ?
C12b H12b 0.9600 . ?
C12b H12c 0.9600 . ?
C11b H11a 0.9600 . ?
C11b H11b 0.9600 . ?
C11b H11c 0.9600 . ?

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
C1b Au1b C22b 172.1(3) . . ?
C1a Au1a C22a 171.4(3) . . ?
C13a N2a C1a 125.3(6) . . ?
C3a N2a C1a 113.5(6) . . ?
C3a N2a C13a 120.5(6) . . ?
C4a N1a C1a 123.0(6) . . ?
C2a N1a C1a 112.4(6) . . ?
C2a N1a C4a 124.6(6) . . ?
C2b N2b C1b 112.4(6) . . ?
C4b N2b C1b 126.2(6) . . ?
C4b N2b C2b 121.3(6) . . ?
C1b N1b C13b 125.6(6) . . ?
C3b N1b C13b 120.0(6) . . ?
C3b N1b C1b 112.9(6) . . ?
C27b C22b Au1b 123.0(5) . . ?
C23b C22b Au1b 120.7(6) . . ?
C23b C22b C27b 116.2(7) . . ?
C23a C22a Au1a 118.5(5) . . ?
C27a C22a Au1a 126.6(6) . . ?
C27a C22a C23a 114.8(7) . . ?
C15a C16a C17a 119.2(7) . . ?
C21a C16a C17a 120.4(7) . . ?
C21a C16a C15a 120.3(7) . . ?
N2a C1a Au1a 131.6(5) . . ?
N1a C1a Au1a 119.0(5) . . ?
N1a C1a N2a 109.1(6) . . ?
H23a C23a C22a 118.3(4) . . ?
C24a C23a C22a 123.5(7) . . ?
C24a C23a H23a 118.3(4) . . ?
C18b C13b N1b 119.1(7) . . ?
C14b C13b N1b 118.5(7) . . ?
C14b C13b C18b 122.3(7) . . ?
C15b C16b C17b 119.0(7) . . ?
C20b C16b C17b 121.3(7) . . ?
C20b C16b C15b 119.8(7) . . ?
H17b C17b C16b 119.5(4) . . ?
C18b C17b C16b 121.0(7) . . ?
C18b C17b H17b 119.5(5) . . ?
C27a C26a H26a 119.5(4) . . ?
C25a C26a H26a 119.5(4) . . ?
C25a C26a C27a 121.0(7) . . ?
C14a C13a N2a 118.6(7) . . ?
C18a C13a N2a 120.2(7) . . ?
C18a C13a C14a 121.0(6) . . ?
C10a C5a C4a 120.8(7) . . ?
C6a C5a C4a 118.9(7) . . ?
C6a C5a C10a 120.3(7) . . ?
H27b C27b C22b 119.2(4) . . ?
C26b C27b C22b 121.5(7) . . ?
C26b C27b H27b 119.2(5) . . ?
H15b C15b C16b 119.1(4) . . ?
C14b C15b C16b 121.8(7) . . ?
C14b C15b H15b 119.1(5) . . ?
C15a C14a C13a 118.4(7) . . ?
C20a C14a C13a 121.1(7) . . ?
C20a C14a C15a 120.5(7) . . ?
C17b C18b C13b 118.9(7) . . ?
C21b C18b C13b 121.0(7) . . ?
C21b C18b C17b 120.0(7) . . ?
C15b C14b C13b 116.9(7) . . ?
C19b C14b C13b 122.6(7) . . ?
C19b C14b C15b 120.5(7) . . ?
H17a C17a C16a 119.0(4) . . ?
C18a C17a C16a 122.0(7) . . ?
C18a C17a H17a 119.0(5) . . ?
H3aa C3a N2a 111.3(5) . . ?
H3ab C3a N2a 111.3(5) . . ?
H3ab C3a H3aa 109.2 . . ?
C2a C3a N2a 102.5(6) . . ?
C2a C3a H3aa 111.3(5) . . ?
C2a C3a H3ab 111.3(5) . . ?
H21a C21b C18b 109.5 . . ?
H21b C21b C18b 109.5 . . ?
H21b C21b H21a 109.5 . . ?
H21c C21b C18b 109.5 . . ?
H21c C21b H21a 109.5 . . ?
H21c C21b H21b 109.5 . . ?
H26b C26b C27b 119.6(5) . . ?
C25b C26b C27b 120.9(8) . . ?
C25b C26b H26b 119.6(5) . . ?
H19e C19a H19d 109.5 . . ?
H19f C19a H19d 109.5 . . ?
H19f C19a H19e 109.5 . . ?
C18a C19a H19d 109.5 . . ?
C18a C19a H19e 109.5 . . ?
C18a C19a H19f 109.5 . . ?
C5b C6b H6b 119.0(5) . . ?
C7b C6b H6b 119.0(5) . . ?
C7b C6b C5b 122.1(9) . . ?
C5a C4a N1a 119.7(7) . . ?
C9a C4a N1a 119.3(7) . . ?
C9a C4a C5a 121.0(7) . . ?
N2b C1b Au1b 123.4(5) . . ?
N1b C1b Au1b 127.8(5) . . ?
N1b C1b N2b 108.3(6) . . ?
H23b C23b C22b 118.9(4) . . ?
C24b C23b C22b 122.1(8) . . ?
C24b C23b H23b 118.9(5) . . ?
H3ba C3b N1b 111.4(4) . . ?
H3bb C3b N1b 111.4(4) . . ?
H3bb C3b H3ba 109.2 . . ?
C2b C3b N1b 102.1(6) . . ?
C2b C3b H3ba 111.4(5) . . ?
C2b C3b H3bb 111.4(5) . . ?
H24a C24a C23a 119.9(4) . . ?
C25a C24a C23a 120.3(7) . . ?
C25a C24a H24a 119.9(5) . . ?
C14a C15a C16a 120.9(7) . . ?
H15a C15a C16a 119.6(4) . . ?
H15a C15a C14a 119.6(4) . . ?
C4b C5b C6b 118.0(8) . . ?
C10b C5b C6b 119.5(8) . . ?
C10b C5b C4b 122.5(7) . . ?
C8b C7b C6b 118.5(8) . . ?
C11b C7b C6b 121.8(10) . . ?
C11b C7b C8b 119.7(9) . . ?
H24b C24b C23b 119.6(5) . . ?
C25b C24b C23b 120.8(8) . . ?
C25b C24b H24b 119.6(5) . . ?
H20a C20b C16b 109.5 . . ?
H20b C20b C16b 109.5 . . ?
H20b C20b H20a 109.5 . . ?
H20c C20b C16b 109.5 . . ?
H20c C20b H20a 109.5 . . ?
H20c C20b H20b 109.5 . . ?
C3b C2b N2b 102.9(6) . . ?
H2ba C2b N2b 111.2(4) . . ?
H2ba C2b C3b 111.2(5) . . ?
H2bb C2b N2b 111.2(4) . . ?
H2bb C2b C3b 111.2(5) . . ?
H2bb C2b H2ba 109.1 . . ?
C17a C18a C13a 118.4(7) . . ?
C19a C18a C13a 121.9(7) . . ?
C19a C18a C17a 119.7(7) . . ?
C5b C4b N2b 119.9(7) . . ?
C9b C4b N2b 118.2(7) . . ?
C9b C4b C5b 121.9(7) . . ?
C26a C27a C22a 122.3(7) . . ?
H27a C27a C22a 118.8(5) . . ?
H27a C27a C26a 118.8(4) . . ?
H8b C8b C7b 119.0(5) . . ?
C9b C8b C7b 121.9(8) . . ?
C9b C8b H8b 119.0(5) . . ?
C24a C25a C26a 118.0(7) . . ?
H25a C25a C26a 121.0(4) . . ?
H25a C25a C24a 121.0(5) . . ?
H19a C19b C14b 109.5 . . ?
H19b C19b C14b 109.5 . . ?
H19b C19b H19a 109.5 . . ?
H19c C19b C14b 109.5 . . ?
H19c C19b H19a 109.5 . . ?
H19c C19b H19b 109.5 . . ?
C8a C9a C4a 117.9(7) . . ?
C12a C9a C4a 119.4(7) . . ?
C12a C9a C8a 122.7(8) . . ?
C6a C7a C8a 118.5(7) . . ?
C11a C7a C8a 121.1(8) . . ?
C11a C7a C6a 120.3(8) . . ?
C3a C2a N1a 102.4(6) . . ?
H2aa C2a N1a 111.3(5) . . ?
H2aa C2a C3a 111.3(5) . . ?
H2ab C2a N1a 111.3(5) . . ?
H2ab C2a C3a 111.3(5) . . ?
H2ab C2a H2aa 109.2 . . ?
C8b C9b C4b 117.6(8) . . ?
C12b C9b C4b 123.2(8) . . ?
C12b C9b C8b 119.2(8) . . ?
H10d C10a C5a 109.5 . . ?
H10e C10a C5a 109.5 . . ?
H10e C10a H10d 109.5 . . ?
H10f C10a C5a 109.5 . . ?
H10f C10a H10d 109.5 . . ?
H10f C10a H10e 109.5 . . ?
H10a C10b C5b 109.5 . . ?
H10b C10b C5b 109.5 . . ?
H10b C10b H10a 109.5 . . ?
H10c C10b C5b 109.5 . . ?
H10c C10b H10a 109.5 . . ?
H10c C10b H10b 109.5 . . ?
C24b C25b C26b 118.4(8) . . ?
H25b C25b C26b 120.8(5) . . ?
H25b C25b C24b 120.8(5) . . ?
H20d C20a C14a 109.5 . . ?
H20e C20a C14a 109.5 . . ?
H20e C20a H20d 109.5 . . ?
H20f C20a C14a 109.5 . . ?
H20f C20a H20d 109.5 . . ?
H20f C20a H20e 109.5 . . ?
C7a C8a C9a 122.4(7) . . ?
H8a C8a C9a 118.8(5) . . ?
H8a C8a C7a 118.8(5) . . ?
H12d C12a C9a 109.5 . . ?
H12e C12a C9a 109.5 . . ?
H12e C12a H12d 109.5 . . ?
H12f C12a C9a 109.5 . . ?
H12f C12a H12d 109.5 . . ?
H12f C12a H12e 109.5 . . ?
H21d C21a C16a 109.5 . . ?
H21e C21a C16a 109.5 . . ?
H21e C21a H21d 109.5 . . ?
H21f C21a C16a 109.5 . . ?
H21f C21a H21d 109.5 . . ?
H21f C21a H21e 109.5 . . ?
C7a C6a C5a 121.2(7) . . ?
H6a C6a C5a 119.4(5) . . ?
H6a C6a C7a 119.4(5) . . ?
H11d C11a C7a 109.5 . . ?
H11e C11a C7a 109.5 . . ?
H11e C11a H11d 109.5 . . ?
H11f C11a C7a 109.5 . . ?
H11f C11a H11d 109.5 . . ?
H11f C11a H11e 109.5 . . ?
H12a C12b C9b 109.5 . . ?
H12b C12b C9b 109.5 . . ?
H12b C12b H12a 109.5 . . ?
H12c C12b C9b 109.5 . . ?
H12c C12b H12a 109.5 . . ?
H12c C12b H12b 109.5 . . ?
H11a C11b C7b 109.5 . . ?
H11b C11b C7b 109.5 . . ?
H11b C11b H11a 109.5 . . ?
H11c C11b C7b 109.5 . . ?
H11c C11b H11a 109.5 . . ?
H11c C11b H11b 109.5 . . ?

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
Au1b C22b C27b C26b 174.7(6) . . . . ?
Au1b C22b C23b C24b -175.9(6) . . . . ?
Au1b C1b N2b C2b 168.1(6) . . . . ?
Au1b C1b N2b C4b -8.8(8) . . . . ?
Au1b C1b N1b C13b 17.8(9) . . . . ?
Au1b C1b N1b C3b -175.9(7) . . . . ?
Au1a C22a C23a C24a -177.5(6) . . . . ?
Au1a C22a C27a C26a 176.2(7) . . . . ?
Au1a C1a N2a C13a 15.7(9) . . . . ?
Au1a C1a N2a C3a -173.8(8) . . . . ?
Au1a C1a N1a C4a -4.8(7) . . . . ?
Au1a C1a N1a C2a 172.8(6) . . . . ?
N2a C1a N1a C4a -179.6(6) . . . . ?
N2a C1a N1a C2a -2.0(8) . . . . ?
N2a C13a C14a C15a 176.7(7) . . . . ?
N2a C13a C14a C20a -2.5(8) . . . . ?
N2a C13a C18a C17a -177.6(7) . . . . ?
N2a C13a C18a C19a 3.0(9) . . . . ?
N2a C3a C2a N1a -2.5(8) . . . . ?
N1a C4a C5a C10a 3.0(8) . . . . ?
N1a C4a C5a C6a -175.1(6) . . . . ?
N1a C4a C9a C8a 174.1(6) . . . . ?
N1a C4a C9a C12a -4.9(8) . . . . ?
N2b C1b N1b C13b -169.9(6) . . . . ?
N2b C1b N1b C3b -3.6(8) . . . . ?
N2b C2b C3b N1b -11.2(7) . . . . ?
N2b C4b C5b C6b 177.2(7) . . . . ?
N2b C4b C5b C10b -1.9(9) . . . . ?
N2b C4b C9b C8b -177.5(7) . . . . ?
N2b C4b C9b C12b 2.9(9) . . . . ?
N1b C13b C18b C17b -178.8(6) . . . . ?
N1b C13b C18b C21b -0.7(8) . . . . ?
N1b C13b C14b C15b 176.7(7) . . . . ?
N1b C13b C14b C19b -1.8(8) . . . . ?
C22b C27b C26b C25b 2.0(9) . . . . ?
C22b C23b C24b C25b 0.3(9) . . . . ?
C22a C23a C24a C25a -0.2(9) . . . . ?
C22a C27a C26a C25a 2.6(10) . . . . ?
C16a C17a C18a C13a 2.5(9) . . . . ?
C16a C17a C18a C19a -178.2(7) . . . . ?
C16a C15a C14a C13a -0.5(9) . . . . ?
C16a C15a C14a C20a 178.8(7) . . . . ?
C23a C24a C25a C26a 0.6(9) . . . . ?
C13b C18b C17b C16b 2.2(8) . . . . ?
C13b C14b C15b C16b 2.3(8) . . . . ?
C16b C17b C18b C21b -176.0(7) . . . . ?
C16b C15b C14b C19b -179.2(7) . . . . ?
C5a C4a C9a C8a -4.7(8) . . . . ?
C5a C4a C9a C12a 176.4(7) . . . . ?
C5a C6a C7a C8a -1.3(8) . . . . ?
C5a C6a C7a C11a -179.4(7) . . . . ?
C27b C26b C25b C24b -0.4(10) . . . . ?
C26b C25b C24b C23b -0.7(9) . . . . ?
C6b C5b C4b C9b -0.3(9) . . . . ?
C6b C7b C8b C9b -0.1(10) . . . . ?
C4a C9a C8a C7a 2.6(8) . . . . ?
C5b C4b C9b C8b -0.0(9) . . . . ?
C5b C4b C9b C12b -179.6(8) . . . . ?
C7b C8b C9b C4b 0.2(10) . . . . ?
C7b C8b C9b C12b 179.8(9) . . . . ?
C9a C8a C7a C6a 0.3(9) . . . . ?
C9a C8a C7a C11a 178.4(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.707
_oxdiff_exptl_absorpt_empirical_full_min 0.458
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Py-IPFB2_293K
_database_code_depnum_ccdc_archive 'CCDC 2219120'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_chemical_formula_moiety         'C26 H30 Au N3, 2(C6 F5 I)'
_chemical_formula_sum            'C38 H30 Au F10 I2 N3'
_chemical_formula_weight         1169.441
_chemical_oxdiff_formula         'Au I F N C H'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -4.01093 7.72880 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   16.0425(1)
_cell_length_b                   12.1872(1)
_cell_length_c                   20.8413(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.682(1)
_cell_angle_gamma                90
_cell_volume                     4038.18(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11843
_cell_measurement_temperature    293
_cell_measurement_theta_max      75.8230
_cell_measurement_theta_min      4.5460
_exptl_absorpt_coefficient_mu    19.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_description       block
_exptl_crystal_F_000             2209.976
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9666
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14243
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9666
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         75.89
_diffrn_reflns_theta_min         4.28
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9666
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     95.00 125.00   0.50    0.59    --  102.75  37.00-120.00   60
  2  ω    136.00 173.00   0.50    0.59    --  102.75  37.00-120.00   74
  3  ω     95.00 150.00   0.50    0.59    --  102.75  19.00-120.00  110
  4  ω    133.00 160.00   0.50    0.59    --  102.75  84.00 164.00   54
  5  ω    122.00 175.00   0.50    0.59    --  102.75  19.00 120.00  106
  6  ω     31.00  69.00   0.50    0.59    --  102.75 -57.00  30.00   76
  7  ω     32.00  68.00   0.50    0.59    --  102.75 -57.00  60.00   72
  8  ω     33.00  65.00   0.50    0.59    --  102.75 -57.00  90.00   64
  9  ω    -23.00  18.00   0.50    0.59    --   49.16 -19.00  30.00   82
 10  ω    -21.00  17.00   0.50    0.59    --   49.16 -19.00 -30.00   76
 11  ω    -21.00   6.00   0.50    0.59    --   49.16 -84.00  44.00   54
 12  ω     22.00  47.00   0.50    0.59    --   49.16 -84.00  44.00   50
 13  ω     45.00 101.00   0.50    0.59    --  102.75 -99.00-120.00  112
 14  ω     55.00  80.00   0.50    0.59    --  102.75 -84.00  44.00   50
 15  ω     31.00  68.00   0.50    0.59    --  102.75 -99.00  90.00   74
 16  ω    -13.00  23.00   0.50    0.59    --  -49.16  19.00 -90.00   72
 17  ω    -60.00 -34.00   0.50    0.59    -- -102.00  57.00   0.00   52
 18  ω    -63.00 -33.00   0.50    0.59    -- -102.00  57.00 -30.00   60
 19  ω    -60.00 -35.00   0.50    0.59    -- -102.00  57.00 -60.00   50
 20  ω   -152.00 -86.00   0.50    0.59    -- -102.00 -84.00  44.00  132
 21  ω   -112.00 -74.00   0.50    0.59    --  -49.16-125.00 120.00   76
 22  ω   -117.00 -31.00   0.50    0.59    -- -102.00  84.00 164.00  172
 23  ω    -73.00  23.00   0.50    0.59    --  -49.16  84.00 164.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0757102000
_diffrn_orient_matrix_UB_12      -0.0276522000
_diffrn_orient_matrix_UB_13      0.0509869000
_diffrn_orient_matrix_UB_21      -0.0131385000
_diffrn_orient_matrix_UB_22      0.1080591000
_diffrn_orient_matrix_UB_23      0.0356948000
_diffrn_orient_matrix_UB_31      -0.0590309000
_diffrn_orient_matrix_UB_32      -0.0594795000
_diffrn_orient_matrix_UB_33      0.0411031000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                3858
_reflns_number_total             4086
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.9824
_refine_diff_density_min         -0.9524
_refine_diff_density_rms         0.1441
_refine_ls_d_res_high            0.7949
_refine_ls_d_res_low             10.3271
_refine_ls_goodness_of_fit_ref   1.0399
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4086
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      0.9865
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+0.3774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0890
_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. Uiso/Uaniso restraints and constraints
N2A \\sim C14A \\sim F12 \\sim C2A \\sim F12 \\sim C14A: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
I1D1 \\sim F2D1 \\sim F12 \\sim F14 \\sim F10 \\sim F1D1 \\sim C2D1 \\sim C7D1
\\sim C6 \\sim C4D1 \\sim C3D1 \\sim C5D1 \\sim C6D2 \\sim I1D2 \\sim C1D2
\\sim C2D2 \\sim F1D2 \\sim F5D2 \\sim C5D2 \\sim C3D2 \\sim F4D2 \\sim C4D2
\\sim F2D2 \\sim F3D2: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
Uanis(N2A) \\sim Ueq, Uanis(C14A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C12A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C6D2)=Sof(I1D2)=Sof(C1D2)=Sof(C2D2)=Sof(F1D2)=Sof(F5D2)=Sof(C5D2)=
 Sof(C3D2)=Sof(F4D2)=Sof(C4D2)=Sof(F2D2)=Sof(F3D2)=1-FVAR(1)
 Sof(I1D1)=Sof(F2D1)=Sof(F12)=Sof(F14)=Sof(F10)=Sof(F1D1)=Sof(C2D1)=Sof(C7D1)=
 Sof(C6)=Sof(C4D1)=Sof(C3D1)=Sof(C5D1)=FVAR(1)
4.a Free rotating group:
 I1D1(F2D1,F12,F14,F10,F1D1,C2D1,C7D1,C6,C4D1,C3D1,C5D1), C6D2(I1D2,C1D2,C2D2,
 F1D2,F5D2,C5D2,C3D2,F4D2,C4D2,F2D2,F3D2)
4.b Secondary CH2 refined with riding coordinates:
 C2A(H2Aa,H2Ab)
4.c Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C5A(H5A), C13A(H13A), C14A(H14A)
4.d Idealised Me refined as rotating group:
 C11A(H11a,H11b,H11c), C9A(H9Aa,H9Ab,H9Ac), C10A(H10a,H10b,H10c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Au1A Au 0.0 0.23781(3) 0.75 0.0448(3) Uani 1.000000 2 S T P .
N1A N 0.0630(2) 0.4682(2) 0.77653(17) 0.0586(8) Uani 1.000000 1 . . . .
C3A C 0.1394(2) 0.4261(3) 0.81070(17) 0.0513(8) Uani 1.000000 1 . . . .
C8A C 0.1399(2) 0.3801(3) 0.87221(18) 0.0573(8) Uani 1.000000 1 . . . .
C1A C 0.0 0.4060(4) 0.75 0.0515(11) Uani 1.000000 2 S T P .
C7A C 0.2138(3) 0.3335(4) 0.90154(19) 0.0677(10) Uani 1.000000 1 . . . .
H7A H 0.2147(3) 0.3016(4) 0.94215(19) 0.0813(13) Uiso 1.000000 1 R . . .
C5A C 0.2845(3) 0.3815(4) 0.8132(2) 0.0731(11) Uani 1.000000 1 . . . .
H5A H 0.3334(3) 0.3835(4) 0.7937(2) 0.0877(14) Uiso 1.000000 1 R . . .
C12A C 0.0 0.0705(4) 0.75 0.0537(11) Uani 1.000000 2 S TU P .
C4A C 0.2120(3) 0.4279(4) 0.78135(18) 0.0644(10) Uani 1.000000 1 . . . .
C6A C 0.2867(3) 0.3327(4) 0.8727(2) 0.0745(12) Uani 1.000000 1 . . . .
C11A C 0.0626(3) 0.3785(5) 0.9058(2) 0.0833(14) Uani 1.000000 1 . . . .
H11a H 0.0398(16) 0.4513(8) 0.9064(19) 0.125(2) Uiso 1.000000 1 GR . . .
H11b H 0.0215(11) 0.330(3) 0.8830(12) 0.125(2) Uiso 1.000000 1 GR . . .
H11c H 0.0772(6) 0.353(3) 0.9494(7) 0.125(2) Uiso 1.000000 1 GR . . .
C13A C -0.0379(3) 0.0103(4) 0.6983(3) 0.0736(12) Uani 1.000000 1 . U . .
H13A H -0.0653(3) 0.0456(4) 0.6619(3) 0.0883(14) Uiso 1.000000 1 R . . .
C2A C 0.0407(3) 0.5856(3) 0.7736(3) 0.0789(14) Uani 1.000000 1 . U . .
H2Aa H 0.0839(3) 0.6291(3) 0.7573(3) 0.0947(16) Uiso 1.000000 1 R . . .
H2Ab H 0.0316(3) 0.6132(3) 0.8158(3) 0.0947(16) Uiso 1.000000 1 R . . .
C9A C 0.2133(4) 0.4805(6) 0.7153(2) 0.0990(19) Uani 1.000000 1 . . . .
H9Aa H 0.1615(14) 0.465(4) 0.6881(9) 0.148(3) Uiso 1.000000 1 GR . . .
H9Ab H 0.220(3) 0.5584(7) 0.7202(4) 0.148(3) Uiso 1.000000 1 GR . . .
H9Ac H 0.259(2) 0.451(3) 0.6957(11) 0.148(3) Uiso 1.000000 1 GR . . .
I1D1 I 0.13159(12) 0.16931(15) 0.63900(8) 0.1134(12) Uani 0.883(3) 1 . U . 1
F2D1 F 0.21605(17) -0.0345(3) 0.42661(12) 0.153(3) Uani 0.883(3) 1 G U . 1
F12 F 0.32203(13) 0.2347(2) 0.62548(10) 0.1155(14) Uani 0.883(3) 1 G U . 1
F14 F 0.42416(10) 0.1784(3) 0.54122(12) 0.1289(17) Uani 0.883(3) 1 G U . 1
F10 F 0.37401(14) 0.0393(3) 0.44512(10) 0.1305(19) Uani 0.883(3) 1 G U . 1
F1D1 F 0.10925(12) 0.0191(3) 0.50809(12) 0.1374(18) Uani 0.883(3) 1 G U . 1
C2D1 C 0.21130(9) 0.13357(12) 0.57170(6) 0.0713(14) Uani 0.883(3) 1 G U . 1
C7D1 C 0.29017(9) 0.16578(14) 0.57375(7) 0.0724(13) Uani 0.883(3) 1 G U . 1
C6 C 0.34656(9) 0.13360(18) 0.53207(8) 0.0897(18) Uani 0.883(3) 1 G U . 1
C4D1 C 0.23900(13) 0.0331(2) 0.47502(8) 0.0839(16) Uani 0.883(3) 1 G U . 1
C3D1 C 0.18704(10) 0.06170(18) 0.51781(8) 0.0875(17) Uani 0.883(3) 1 G U . 1
C5D1 C 0.31923(12) 0.0664(2) 0.48434(8) 0.091(2) Uani 0.883(3) 1 G U . 1
C10A C 0.3659(5) 0.2771(7) 0.9045(4) 0.113(2) Uani 1.000000 1 . . . .
H10a H 0.3985(18) 0.3282(15) 0.933(2) 0.170(3) Uiso 1.000000 1 GR . . .
H10b H 0.3511(5) 0.215(3) 0.929(2) 0.170(3) Uiso 1.000000 1 GR . . .
H10c H 0.3983(18) 0.252(4) 0.8718(4) 0.170(3) Uiso 1.000000 1 GR . . .
N2A N 0.0 -0.1603(6) 0.75 0.114(3) Uani 1.000000 2 S TU P .
C14A C -0.0350(4) -0.1042(5) 0.7009(4) 0.1006(18) Uani 1.000000 1 . U . .
H14A H -0.0600(4) -0.1428(5) 0.6649(4) 0.121(2) Uiso 1.000000 1 R . . .
C6D2 C 0.2784(8) 0.1233(12) 0.5501(6) 0.103(7) Uani 0.117(3) 1 . U . 2
I1D2 I 0.2079(9) 0.2217(12) 0.6658(7) 0.128(5) Uani 0.117(3) 1 G U . 2
C1D2 C 0.2117(7) 0.1372(10) 0.5802(6) 0.096(9) Uani 0.117(3) 1 G U . 2
C2D2 C 0.1401(8) 0.0787(14) 0.5484(7) 0.103(9) Uani 0.117(3) 1 G U . 2
F1D2 F 0.0666(8) 0.0817(19) 0.5724(10) 0.151(13) Uani 0.117(3) 1 G U . 2
F5D2 F 0.3533(8) 0.1747(17) 0.5777(8) 0.127(10) Uani 0.117(3) 1 G U . 2
C5D2 C 0.2833(10) 0.0580(14) 0.4960(7) 0.085(8) Uani 0.117(3) 1 G U . 2
C3D2 C 0.1421(11) 0.0190(16) 0.4943(7) 0.125(10) Uani 0.117(3) 1 G U . 2
F4D2 F 0.3569(12) 0.0572(19) 0.4713(9) 0.177(15) Uani 0.117(3) 1 G U . 2
C4D2 C 0.2148(12) 0.0062(15) 0.4703(7) 0.105(9) Uani 0.117(3) 1 G U . 2
F2D2 F 0.0762(13) -0.036(2) 0.4665(10) 0.179(15) Uani 0.117(3) 1 G U . 2
F3D2 F 0.2215(15) -0.0533(18) 0.4184(8) 0.108(11) Uani 0.117(3) 1 G U . 2

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Au1A -0.0 -0.000000025(14) -0.0 -0.0 -0.000000041(7) -0.0 -0.00000008(4) -0.0
-0.000000002(8) 0.0
I1D1 0.00000053(18) 0.00000011(15) 0.00000015(10) -0.00000091(16)
-0.00000023(8) -0.00000011(7) -0.0000030(3) -0.00000081(10) -0.00000025(6)
-0.00000021(6)
I1D2 0.0000006(15) -0.0000020(13) -0.0000048(12) -0.0000054(19) -0.0000042(10)
-0.0000047(12) -0.000005(3) -0.0000058(14) -0.0000039(9) -0.0000042(10)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Au1A -0.0000000068(17) -0.0 0.0000000057(6) -0.0000000133(8) -0.0
0.0000000003(4) -0.0 -0.0000000028(4) -0.0 0.0000000039(3) -0.000000012(5) -0.0
0.0000000021(5) -0.0 -0.0000000051(5)
I1D1 0.000000041(14) 0.000000045(10) 0.000000058(8) 0.000000052(11)
0.000000049(6) 0.000000048(6) 0.000000088(15) 0.000000053(7) 0.000000039(5)
0.000000046(5) 0.00000018(3) 0.000000088(10) 0.000000051(6) 0.000000035(4)
0.000000038(5)
I1D2 -0.00000031(6) -0.00000019(5) -0.00000003(4) -0.00000006(5) 0.00000002(3)
0.00000005(3) -0.00000011(8) 0.00000002(4) 0.00000006(3) 0.00000007(3)
-0.00000009(17) -0.00000004(6) 0.00000005(3) 0.00000004(2) 0.00000003(3)


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
Au1A C1A 2.049(5) . ?
Au1A C12A 2.040(5) . ?
N1A C3A 1.427(5) . ?
N1A C1A 1.324(4) . ?
N1A C2A 1.475(5) . ?
C3A C8A 1.398(5) . ?
C3A C4A 1.386(6) . ?
C8A C7A 1.381(6) . ?
C8A C11A 1.503(6) . ?
C7A H7A 0.9300 . ?
C7A C6A 1.385(7) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.382(6) . ?
C5A C6A 1.372(6) . ?
C12A C13A 1.376(5) . ?
C12A C13A 1.376(5) 2_556 ?
C4A C9A 1.522(6) . ?
C6A C10A 1.511(8) . ?
C11A H11a 0.9600 . ?
C11A H11b 0.9600 . ?
C11A H11c 0.9600 . ?
C13A H13A 0.9300 . ?
C13A C14A 1.397(8) . ?
C2A C2A 1.526(10) 2_556 ?
C2A H2Aa 0.9700 . ?
C2A H2Ab 0.9700 . ?
C9A H9Aa 0.9600 . ?
C9A H9Ab 0.9600 . ?
C9A H9Ac 0.9600 . ?
I1D1 C2D1 2.0669 . ?
F2D1 C4D1 1.3168 . ?
F12 C7D1 1.4078 . ?
F14 C6 1.3495 . ?
F10 C5D1 1.3196 . ?
F1D1 C3D1 1.3416 . ?
C2D1 C7D1 1.3199 . ?
C2D1 C3D1 1.4365 . ?
C7D1 C6 1.3918 . ?
C6 C5D1 1.3178 . ?
C4D1 C3D1 1.3453 . ?
C4D1 C5D1 1.3385 . ?
C10A H10a 0.9600 . ?
C10A H10b 0.9600 . ?
C10A H10c 0.9600 . ?
N2A C14A 1.294(8) 2_556 ?
N2A C14A 1.294(8) . ?
C14A H14A 0.9300 . ?
C6D2 C1D2 1.3205 . ?
C6D2 F5D2 1.4078 . ?
C6D2 C5D2 1.3914 . ?
I1D2 C1D2 2.0663 . ?
C1D2 C2D2 1.4372 . ?
C2D2 F1D2 1.3410 . ?
C2D2 C3D2 1.3462 . ?
C5D2 F4D2 1.3496 . ?
C5D2 C4D2 1.3177 . ?
C3D2 C4D2 1.3386 . ?
C3D2 F2D2 1.3167 . ?
C4D2 F3D2 1.3189 . ?

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
C12A Au1A C1A 180.0 . . ?
C1A N1A C3A 124.0(3) . . ?
C2A N1A C3A 123.8(3) . . ?
C2A N1A C1A 111.7(3) . . ?
C8A C3A N1A 120.1(3) . . ?
C4A C3A N1A 119.3(3) . . ?
C4A C3A C8A 120.5(3) . . ?
C7A C8A C3A 118.1(4) . . ?
C11A C8A C3A 121.8(4) . . ?
C11A C8A C7A 120.1(4) . . ?
N1A C1A Au1A 124.9(2) 2_556 . ?
N1A C1A Au1A 124.9(2) . . ?
N1A C1A N1A 110.2(4) 2_556 . ?
H7A C7A C8A 118.8(2) . . ?
C6A C7A C8A 122.4(4) . . ?
C6A C7A H7A 118.8(2) . . ?
C4A C5A H5A 119.0(2) . . ?
C6A C5A H5A 119.0(3) . . ?
C6A C5A C4A 122.0(4) . . ?
C13A C12A Au1A 122.2(3) . . ?
C13A C12A Au1A 122.2(3) 2_556 . ?
C13A C12A C13A 115.6(6) . 2_556 ?
C5A C4A C3A 119.0(4) . . ?
C9A C4A C3A 121.4(4) . . ?
C9A C4A C5A 119.6(4) . . ?
C5A C6A C7A 117.9(4) . . ?
C10A C6A C7A 121.5(5) . . ?
C10A C6A C5A 120.6(5) . . ?
H11a C11A C8A 109.5 . . ?
H11b C11A C8A 109.5 . . ?
H11b C11A H11a 109.5 . . ?
H11c C11A C8A 109.5 . . ?
H11c C11A H11a 109.5 . . ?
H11c C11A H11b 109.5 . . ?
H13A C13A C12A 120.2(3) . 2_556 ?
C14A C13A C12A 119.5(6) . 2_556 ?
C14A C13A H13A 120.2(4) . . ?
C2A C2A N1A 102.1(2) 2_556 . ?
H2Aa C2A N1A 111.4(3) . . ?
H2Ab C2A N1A 111.4(3) . . ?
H2Ab C2A H2Aa 109.2 . . ?
H9Aa C9A C4A 109.5 . . ?
H9Ab C9A C4A 109.5 . . ?
H9Ab C9A H9Aa 109.5 . . ?
H9Ac C9A C4A 109.5 . . ?
H9Ac C9A H9Aa 109.5 . . ?
H9Ac C9A H9Ab 109.5 . . ?
C7D1 C2D1 I1D1 126.3 . . ?
C3D1 C2D1 I1D1 122.1 . . ?
C3D1 C2D1 C7D1 111.4 . . ?
C2D1 C7D1 F12 116.8 . . ?
C6 C7D1 F12 116.5 . . ?
C6 C7D1 C2D1 126.6 . . ?
C7D1 C6 F14 117.5 . . ?
C5D1 C6 F14 124.5 . . ?
C5D1 C6 C7D1 117.9 . . ?
C3D1 C4D1 F2D1 122.4 . . ?
C5D1 C4D1 F2D1 117.8 . . ?
C5D1 C4D1 C3D1 119.6 . . ?
C2D1 C3D1 F1D1 120.2 . . ?
C4D1 C3D1 F1D1 116.5 . . ?
C4D1 C3D1 C2D1 123.3 . . ?
C6 C5D1 F10 116.2 . . ?
C4D1 C5D1 F10 122.8 . . ?
C4D1 C5D1 C6 120.9 . . ?
H10a C10A C6A 109.5 . . ?
H10b C10A C6A 109.5 . . ?
H10b C10A H10a 109.5 . . ?
H10c C10A C6A 109.5 . . ?
H10c C10A H10a 109.5 . . ?
H10c C10A H10b 109.5 . . ?
C14A N2A C14A 116.3(7) 2_556 . ?
N2A C14A C13A 124.5(6) . . ?
H14A C14A C13A 117.7(4) . . ?
H14A C14A N2A 117.7(4) . . ?
F5D2 C6D2 C1D2 116.8 . . ?
C5D2 C6D2 C1D2 126.6 . . ?
C5D2 C6D2 F5D2 116.5 . . ?
I1D2 C1D2 C6D2 126.4 . . ?
C2D2 C1D2 C6D2 111.4 . . ?
C2D2 C1D2 I1D2 122.1 . . ?
F1D2 C2D2 C1D2 120.2 . . ?
C3D2 C2D2 C1D2 123.3 . . ?
C3D2 C2D2 F1D2 116.5 . . ?
F4D2 C5D2 C6D2 117.5 . . ?
C4D2 C5D2 C6D2 117.9 . . ?
C4D2 C5D2 F4D2 124.44768713(2) . . ?
C4D2 C3D2 C2D2 119.7 . . ?
F2D2 C3D2 C2D2 122.3 . . ?
F2D2 C3D2 C4D2 117.8 . . ?
C3D2 C4D2 C5D2 120.9 . . ?
F3D2 C4D2 C5D2 116.2 . . ?
F3D2 C4D2 C3D2 122.773258856(18) . . ?

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
Au1A C1A N1A C3A -1.91(18) . . . . ?
Au1A C1A N1A C3A -1.91(18) . . 2_556 2_556 ?
Au1A C1A N1A C2A -174.8(3) . . . . ?
Au1A C1A N1A C2A -174.8(3) . . 2_556 2_556 ?
Au1A C12A C13A C14A 179.3(4) . . 2_556 2_556 ?
Au1A C12A C13A C14A 179.3(4) . . . . ?
N1A C3A C8A C7A 175.6(4) . . . . ?
N1A C3A C8A C11A -3.3(4) . . . . ?
N1A C3A C4A C5A -176.4(4) . . . . ?
N1A C3A C4A C9A 4.0(5) . . . . ?
N1A C1A N1A C3A 178.09(19) . . 2_556 2_556 ?
N1A C1A N1A C2A 5.2(3) . . 2_556 2_556 ?
N1A C2A C2A N1A 14.1(2) . . 2_556 2_556 ?
C3A C8A C7A C6A 1.0(5) . . . . ?
C3A C4A C5A C6A 0.8(5) . . . . ?
C8A C7A C6A C5A 0.9(5) . . . . ?
C8A C7A C6A C10A -177.4(6) . . . . ?
C7A C6A C5A C4A -1.8(6) . . . . ?
C12A C13A C14A N2A 1.6(5) 2_556 . . . ?
C12A C13A C14A N2A 1.6(5) . . . . ?
C13A C14A N2A C14A -0.8(10) . . . 2_556 ?
I1D1 C2D1 C7D1 F12 -2.66(15) . . . . ?
I1D1 C2D1 C7D1 C6 173.42(9) . . . . ?
I1D1 C2D1 C3D1 F1D1 3.03(14) . . . . ?
I1D1 C2D1 C3D1 C4D1 -176.86(9) . . . . ?
F2D1 C4D1 C3D1 F1D1 -1.20(14) . . . . ?
F2D1 C4D1 C3D1 C2D1 178.69(16) . . . . ?
F2D1 C4D1 C5D1 F10 4.01(8) . . . . ?
F2D1 C4D1 C5D1 C6 -179.64(16) . . . . ?
F12 C7D1 C2D1 C3D1 -178.56(14) . . . . ?
F12 C7D1 C6 F14 -5.70(14) . . . . ?
F12 C7D1 C6 C5D1 177.98(15) . . . . ?
F14 C6 C7D1 C2D1 178.21(14) . . . . ?
F14 C6 C5D1 F10 2.75(8) . . . . ?
F14 C6 C5D1 C4D1 -173.84(14) . . . . ?
F10 C5D1 C6 C7D1 178.78(8) . . . . ?
F10 C5D1 C4D1 C3D1 178.43(8) . . . . ?
F1D1 C3D1 C2D1 C7D1 179.13(12) . . . . ?
F1D1 C3D1 C4D1 C5D1 -175.35(14) . . . . ?
C2D1 C7D1 C6 C5D1 1.89(15) . . . . ?
C2D1 C3D1 C4D1 C5D1 4.55(14) . . . . ?
C7D1 C6 C5D1 C4D1 2.20(14) . . . . ?
C6 C5D1 C4D1 C3D1 -5.22(8) . . . . ?
C6D2 C1D2 C2D2 F1D2 179.1(10) . . . . ?
C6D2 C1D2 C2D2 C3D2 -0.8(7) . . . . ?
C6D2 C5D2 C4D2 C3D2 2.2(10) . . . . ?
C6D2 C5D2 C4D2 F3D2 178.8(7) . . . . ?
I1D2 C1D2 C2D2 F1D2 3.0(10) . . . . ?
I1D2 C1D2 C2D2 C3D2 -176.9(7) . . . . ?
C1D2 C2D2 C3D2 C4D2 4.6(10) . . . . ?
C1D2 C2D2 C3D2 F2D2 178.7(11) . . . . ?
C2D2 C3D2 C4D2 C5D2 -5.2(11) . . . . ?
C2D2 C3D2 C4D2 F3D2 178.4(7) . . . . ?
C5D2 C4D2 C3D2 F2D2 -179.6(10) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.915
_oxdiff_exptl_absorpt_empirical_full_min 0.638
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C12A 0.0100
C13A 0.0100
N2A 0.0200
C14A 0.0100

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
I1D1 C2D1 0.0800
I1D1 I1D2 0.0800
I1D1 C1D2 0.0800
I1D1 C2D2 0.0800
I1D1 F1D2 0.0800
F2D1 C4D1 0.0800
F2D1 C4D2 0.0800
F2D1 F3D2 0.0800
F12 C7D1 0.0800
F12 I1D2 0.0800
F12 F5D2 0.0800
F14 C6 0.0800
F14 F5D2 0.0800
F10 C5D1 0.0800
F10 F4D2 0.0800
F1D1 C3D1 0.0800
F1D1 C2D2 0.0800
F1D1 C3D2 0.0800
F1D1 F2D2 0.0800
C2D1 C7D1 0.0400
C2D1 C3D1 0.0400
C2D1 C6D2 0.0400
C2D1 I1D2 0.0800
C2D1 C1D2 0.0400
C2D1 C2D2 0.0400
C7D1 C6 0.0400
C7D1 C6D2 0.0400
C7D1 I1D2 0.0800
C7D1 C1D2 0.0400
C7D1 F5D2 0.0800
C6 C5D1 0.0400
C6 C6D2 0.0400
C6 F5D2 0.0800
C6 C5D2 0.0400
C6 F4D2 0.0800
C4D1 C3D1 0.0400
C4D1 C5D1 0.0400
C4D1 C6D2 0.0400
C4D1 C5D2 0.0400
C4D1 C3D2 0.0400
C4D1 C4D2 0.0400
C4D1 F3D2 0.0800
C3D1 C6D2 0.0400
C3D1 C1D2 0.0400
C3D1 C2D2 0.0400
C3D1 C5D2 0.0400
C3D1 C3D2 0.0400
C3D1 C4D2 0.0400
C5D1 C6D2 0.0400
C5D1 C5D2 0.0400
C5D1 F4D2 0.0800
C5D1 C4D2 0.0400
N2A C14A 0.0800
C6D2 C1D2 0.0400
C6D2 F5D2 0.0800
C6D2 C5D2 0.0400
I1D2 C1D2 0.0800
C1D2 C2D2 0.0400
C2D2 F1D2 0.0800
C2D2 C3D2 0.0400
C5D2 F4D2 0.0800
C5D2 C4D2 0.0400
C3D2 C4D2 0.0400
C3D2 F2D2 0.0800
C4D2 F3D2 0.0800

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

data_1Py-14-FIB_293K
_database_code_depnum_ccdc_archive 'CCDC 2219112'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_chemical_formula_moiety         'C26 H30 Au N3, C6 F4 I2'
_chemical_formula_sum            'C32 H30 Au F4 I2 N3'
_chemical_formula_weight         983.384
_chemical_oxdiff_formula         'Au1 I2 F4 N3 C32 H30'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -4.01093 7.72880 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   16.7868(3)
_cell_length_b                   12.3101(2)
_cell_length_c                   17.1432(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.350(2)
_cell_angle_gamma                90
_cell_volume                     3446.87(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8745
_cell_measurement_temperature    293
_cell_measurement_theta_max      76.1240
_cell_measurement_theta_min      2.6720
_exptl_absorpt_coefficient_mu    22.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_description       prism
_exptl_crystal_F_000             1847.703
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.9974
_diffrn_reflns_Laue_measured_fraction_max 0.9561
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11827
_diffrn_reflns_point_group_measured_fraction_full 0.9974
_diffrn_reflns_point_group_measured_fraction_max 0.9561
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.34
_diffrn_reflns_theta_min         4.50
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.9561
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 173.00   0.50    0.68    --  102.75  57.00  60.00  166
  2  ω    124.00 173.00   0.50    0.68    --  102.75  50.00 149.00   98
  3  ω     41.00 116.00   0.50    0.17    --   49.03  50.00 149.00  150
  4  ω     95.00 175.00   0.50    0.68    --  102.75  19.00 -60.00  160
  5  ω    122.00 169.00   0.50    0.68    --  102.75  37.00-150.00   94
  6  ω     32.00  61.00   0.50    0.68    --  102.75 -57.00   0.00   58
  7  ω     31.00  56.00   0.50    0.68    --  102.75 -50.00   2.00   50
  8  ω     31.00  56.00   0.50    0.68    --  102.75 -57.00  60.00   50
  9  ω    -22.00  47.00   0.50    0.17    --   49.03 -50.00   2.00  138
 10  ω     31.00  68.00   0.50    0.68    --  102.75 -57.00-180.00   74
 11  ω    -12.00  24.00   0.50    0.17    --  -49.03  19.00 -60.00   72
 12  ω    -12.00  15.00   0.50    0.17    --  -49.03  19.00-120.00   54
 13  ω     55.00  81.00   0.50    0.68    --  102.75 -99.00-120.00   52
 14  ω    -52.00  20.00   0.50    0.17    --  -49.03  50.00 149.00  144
 15  ω    -62.00 -30.00   0.50    0.68    -- -102.00  57.00 150.00   64
 16  ω    -65.00 -34.00   0.50    0.68    -- -102.00  57.00  30.00   62
 17  ω    -61.00 -31.00   0.50    0.68    -- -102.00  57.00   0.00   60
 18  ω    -62.00 -37.00   0.50    0.68    -- -102.00  57.00 120.00   50
 19  ω    -63.00 -37.00   0.50    0.68    -- -102.00  57.00 -30.00   52
 20  ω    -64.00 -34.00   0.50    0.68    -- -102.00  57.00 -60.00   60
 21  ω    -65.00 -30.00   0.50    0.68    -- -102.00  57.00 -90.00   70
 22  ω    -57.00 -30.00   0.50    0.68    -- -102.00  57.00-180.00   54
 23  ω    -70.00 -39.00   0.50    0.17    --  -49.03 -50.00   2.00   62
 24  ω   -174.00-149.00   0.50    0.68    -- -102.00 -50.00   2.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0445425000
_diffrn_orient_matrix_UB_12      0.0177487000
_diffrn_orient_matrix_UB_13      0.0882366000
_diffrn_orient_matrix_UB_21      -0.0700274000
_diffrn_orient_matrix_UB_22      0.0746023000
_diffrn_orient_matrix_UB_23      0.0116552000
_diffrn_orient_matrix_UB_31      -0.0447830000
_diffrn_orient_matrix_UB_32      -0.0988970000
_diffrn_orient_matrix_UB_33      0.0247051000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3204
_reflns_number_total             3459
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.8039
_refine_diff_density_min         -1.4664
_refine_diff_density_rms         0.2306
_refine_ls_d_res_high            0.7934
_refine_ls_d_res_low             9.8307
_refine_ls_goodness_of_fit_ref   1.0204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    23
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3459
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.0176
_refine_ls_shift/su_max          -0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1104P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1340
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
N2A \\sim C14A \\sim C13A \\sim C12A: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
2.a Secondary CH2 refined with riding coordinates:
 C2A(H2Aa,H2Ab)
2.b Aromatic/amide H refined with riding coordinates:
 C13A(H13A), C5A(H5A), C7A(H7A), C14A(H14A)
2.c Idealised Me refined as rotating group:
 C11A(H11a,H11b,H11c), C9A(H9Aa,H9Ab,H9Ac), C10A(H10a,H10b,H10c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Au1A Au 0.5 0.85957(5) 0.75 0.0481(7) Uani 1.000000 2 S T P
I1D I 0.37786(8) 0.78242(10) 0.86749(8) 0.0778(8) Uani 1.000000 1 . . .
C12A C 0.5 0.6960(6) 0.75 0.0541(17) Uani 1.000000 2 S TU P
C1D C 0.3017(4) 0.7637(5) 0.9464(4) 0.0579(13) Uani 1.000000 1 . . .
F2D F 0.3998(3) 0.6602(6) 1.0341(4) 0.127(3) Uani 1.000000 1 . . .
N1A N 0.5648(4) 1.0877(4) 0.7805(5) 0.0817(19) Uani 1.000000 1 . . .
C3D C 0.3261(4) 0.7047(6) 1.0158(4) 0.0677(15) Uani 1.000000 1 . . .
C2D C 0.2263(4) 0.8072(7) 0.9317(5) 0.0741(17) Uani 1.000000 1 . . .
C1A C 0.5 1.0257(8) 0.75 0.073(2) Uani 1.000000 2 S T P
C3A C 0.6427(5) 1.0453(5) 0.8197(5) 0.0734(17) Uani 1.000000 1 . . .
C13A C 0.4521(6) 0.6341(6) 0.6859(6) 0.086(2) Uani 1.000000 1 . U .
H13A H 0.4187(6) 0.6676(6) 0.6415(6) 0.103(3) Uiso 1.000000 1 R . .
C8A C 0.6533(6) 1.0014(6) 0.8967(5) 0.088(2) Uani 1.000000 1 . . .
C4A C 0.7061(5) 1.0474(6) 0.7800(6) 0.082(2) Uani 1.000000 1 . . .
C5A C 0.7807(5) 1.0017(7) 0.8187(6) 0.092(2) Uani 1.000000 1 . . .
H5A H 0.8237(5) 1.0032(7) 0.7929(6) 0.110(3) Uiso 1.000000 1 R . .
N2A N 0.5 0.4665(9) 0.75 0.161(8) Uani 1.000000 2 S TU P
C11A C 0.5861(7) 1.0010(9) 0.9395(7) 0.112(4) Uani 1.000000 1 . . .
H11a H 0.554(3) 1.066(3) 0.927(4) 0.135(4) Uiso 1.000000 1 GR . .
H11b H 0.551(3) 0.939(4) 0.923(4) 0.135(4) Uiso 1.000000 1 GR . .
H11c H 0.6087(8) 0.997(6) 0.9962(7) 0.135(4) Uiso 1.000000 1 GR . .
C9A C 0.6965(7) 1.0969(9) 0.6996(7) 0.103(3) Uani 1.000000 1 . . .
H9Aa H 0.6426(19) 1.082(6) 0.668(2) 0.154(4) Uiso 1.000000 1 GR . .
H9Ab H 0.704(6) 1.1740(12) 0.7050(8) 0.154(4) Uiso 1.000000 1 GR . .
H9Ac H 0.736(4) 1.067(5) 0.674(2) 0.154(4) Uiso 1.000000 1 GR . .
C7A C 0.7305(7) 0.9557(9) 0.9324(6) 0.103(3) Uani 1.000000 1 . . .
H7A H 0.7391(7) 0.9255(9) 0.9834(6) 0.124(4) Uiso 1.000000 1 R . .
C6A C 0.7937(6) 0.9553(9) 0.8922(7) 0.102(3) Uani 1.000000 1 . . .
C2A C 0.5408(7) 1.2037(6) 0.7750(10) 0.120(4) Uani 1.000000 1 . . .
H2Aa H 0.5774(7) 1.2461(6) 0.7508(10) 0.144(5) Uiso 1.000000 1 R . .
H2Ab H 0.5414(7) 1.2331(6) 0.8276(10) 0.144(5) Uiso 1.000000 1 R . .
F1D F 0.1987(4) 0.8654(6) 0.8657(4) 0.136(3) Uani 1.000000 1 . . .
C10A C 0.8752(9) 0.9023(14) 0.9308(9) 0.149(5) Uani 1.000000 1 . . .
H10a H 0.914(2) 0.915(8) 0.898(3) 0.179(6) Uiso 1.000000 1 GR . .
H10b H 0.896(3) 0.932(6) 0.983(3) 0.179(6) Uiso 1.000000 1 GR . .
H10c H 0.8675(15) 0.8255(19) 0.935(6) 0.179(6) Uiso 1.000000 1 GR . .
C14A C 0.4573(9) 0.5222(8) 0.6923(10) 0.127(4) Uani 1.000000 1 . U .
H14A H 0.4261(9) 0.4829(8) 0.6497(10) 0.152(5) Uiso 1.000000 1 R . .

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Au1A -0.0 -0.000000079(18) -0.0 -0.0 -0.000000097(12) -0.0 0.00000005(5) -0.0
-0.000000032(18) 0.0
I1D -0.00000016(6) 0.00000001(4) -0.00000001(3) 0.00000020(6) -0.00000020(3)
0.00000010(3) -0.00000058(15) 0.00000046(6) -0.00000015(4) -0.00000001(6)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Au1A -0.000000004(3) -0.0 -0.0000000181(12) -0.0000000084(12) -0.0
0.0000000053(10) -0.0 -0.0000000086(7) -0.0 -0.0000000051(13) -0.000000075(6)
-0.0 -0.0000000110(12) -0.0 0.000000019(3)
I1D 0.000000008(5) -0.000000007(3) -0.000000014(2) 0.000000006(3)
-0.0000000036(13) 0.0000000125(18) -0.000000014(4) -0.0000000051(19)
-0.0000000026(13) -0.000000001(2) -0.000000027(15) -0.000000012(4)
-0.000000003(3) -0.000000006(2) 0.000000022(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
Au1A C12A 2.013(7) . ?
Au1A C1A 2.045(10) . ?
I1D C1D 2.079(6) . ?
C12A C13A 1.424(9) 2_656 ?
C12A C13A 1.424(9) . ?
C1D C3D 1.373(10) . ?
C1D C2D 1.343(10) . ?
F2D C3D 1.322(8) . ?
N1A C1A 1.333(8) 2_656 ?
N1A C3A 1.425(11) . ?
N1A C2A 1.481(10) . ?
C3D C2D 1.403(10) 7_567 ?
C2D F1D 1.329(9) . ?
C3A C8A 1.399(12) . ?
C3A C4A 1.390(11) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.383(14) . ?
C8A C11A 1.483(13) . ?
C8A C7A 1.415(15) . ?
C4A C5A 1.393(13) . ?
C4A C9A 1.482(14) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.354(15) . ?
N2A C14A 1.279(17) 2_656 ?
N2A C14A 1.279(17) . ?
C11A H11a 0.9600 . ?
C11A H11b 0.9600 . ?
C11A H11c 0.9600 . ?
C9A H9Aa 0.9600 . ?
C9A H9Ab 0.9600 . ?
C9A H9Ac 0.9600 . ?
C7A H7A 0.9300 . ?
C7A C6A 1.392(15) . ?
C6A C10A 1.522(18) . ?
C2A C2A 1.44(3) 2_656 ?
C2A H2Aa 0.9700 . ?
C2A H2Ab 0.9700 . ?
C10A H10a 0.9600 . ?
C10A H10b 0.9600 . ?
C10A H10c 0.9600 . ?
C14A H14A 0.9300 . ?

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
C1A Au1A C12A 180.0 . . ?
C13A C12A Au1A 122.3(5) . . ?
C13A C12A Au1A 122.3(5) 2_656 . ?
C13A C12A C13A 115.3(9) . 2_656 ?
C3D C1D I1D 121.1(5) . . ?
C2D C1D I1D 121.9(5) . . ?
C2D C1D C3D 117.0(6) . . ?
C3A N1A C1A 123.5(5) . 2_656 ?
C2A N1A C1A 110.0(7) . 2_656 ?
C2A N1A C3A 126.1(7) . . ?
F2D C3D C1D 120.0(6) . . ?
C2D C3D C1D 120.3(6) 7_567 . ?
C2D C3D F2D 119.7(7) 7_567 . ?
C3D C2D C1D 122.7(7) 7_567 . ?
F1D C2D C1D 120.2(7) . . ?
F1D C2D C3D 117.1(6) . 7_567 ?
N1A C1A Au1A 125.0(4) 2_656 . ?
N1A C1A Au1A 125.0(4) . . ?
N1A C1A N1A 110.1(8) . 2_656 ?
C8A C3A N1A 119.4(7) . . ?
C4A C3A N1A 119.1(8) . . ?
C4A C3A C8A 121.6(8) . . ?
H13A C13A C12A 121.4(5) . 2_656 ?
C14A C13A C12A 117.2(11) . 2_656 ?
C14A C13A H13A 121.4(8) . . ?
C11A C8A C3A 121.5(9) . . ?
C7A C8A C3A 117.8(8) . . ?
C7A C8A C11A 120.7(10) . . ?
C5A C4A C3A 117.7(9) . . ?
C9A C4A C3A 122.1(9) . . ?
C9A C4A C5A 120.1(8) . . ?
H5A C5A C4A 118.4(5) . . ?
C6A C5A C4A 123.2(9) . . ?
C6A C5A H5A 118.4(6) . . ?
C14A N2A C14A 115.1(12) 2_656 . ?
H11a C11A C8A 109.5 . . ?
H11b C11A C8A 109.5 . . ?
H11b C11A H11a 109.5 . . ?
H11c C11A C8A 109.5 . . ?
H11c C11A H11a 109.5 . . ?
H11c C11A H11b 109.5 . . ?
H9Aa C9A C4A 109.5 . . ?
H9Ab C9A C4A 109.5 . . ?
H9Ab C9A H9Aa 109.5 . . ?
H9Ac C9A C4A 109.5 . . ?
H9Ac C9A H9Aa 109.5 . . ?
H9Ac C9A H9Ab 109.5 . . ?
H7A C7A C8A 119.6(6) . . ?
C6A C7A C8A 120.9(10) . . ?
C6A C7A H7A 119.6(7) . . ?
C7A C6A C5A 118.8(10) . . ?
C10A C6A C5A 121.4(11) . . ?
C10A C6A C7A 119.8(12) . . ?
C2A C2A N1A 104.2(6) 2_656 . ?
H2Aa C2A N1A 110.9(5) . . ?
H2Ab C2A N1A 110.9(7) . . ?
H2Ab C2A H2Aa 108.9 . . ?
H10a C10A C6A 109.5 . . ?
H10b C10A C6A 109.5 . . ?
H10b C10A H10a 109.5 . . ?
H10c C10A C6A 109.5 . . ?
H10c C10A H10a 109.5 . . ?
H10c C10A H10b 109.5 . . ?
N2A C14A C13A 127.5(13) 2_656 . ?
H14A C14A C13A 116.2(8) . . ?
H14A C14A N2A 116.2(6) . 2_656 ?

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
Au1A C12A C13A C14A 179.7(7) . . 2_656 2_656 ?
Au1A C12A C13A C14A 179.7(7) . . . . ?
Au1A C1A N1A C3A -2.1(4) . . . . ?
Au1A C1A N1A C3A -2.1(4) . . 2_656 2_656 ?
Au1A C1A N1A C2A -176.1(7) . . . . ?
Au1A C1A N1A C2A -176.1(7) . . 2_656 2_656 ?
I1D C1D C3D F2D 1.2(6) . . . . ?
I1D C1D C3D C2D -179.8(6) . . . 7_567 ?
I1D C1D C2D C3D 179.8(6) . . . 7_567 ?
I1D C1D C2D F1D -0.9(7) . . . . ?
C12A C13A C14A N2A 0.6(9) . 2_656 2_656 . ?
C12A C13A C14A N2A 0.6(9) . . . 2_656 ?
C1D C3D C2D C1D 0.7(7) . . 7_567 7_567 ?
C1D C3D C2D F1D -180.0(8) . . 7_567 7_567 ?
C1D C2D C3D C1D -0.7(8) . . 7_567 7_567 ?
C1D C2D C3D F2D -179.7(8) . . 7_567 7_567 ?
F2D C3D C2D F1D -1.0(10) . . 7_567 7_567 ?
N1A C1A N1A C3A 177.9(4) 2_656 . . . ?
N1A C1A N1A C2A 3.9(7) 2_656 . . . ?
N1A C3A C8A C11A -2.0(7) . . . . ?
N1A C3A C8A C7A 177.3(6) . . . . ?
N1A C3A C4A C5A -177.7(6) . . . . ?
N1A C3A C4A C9A 2.9(8) . . . . ?
N1A C2A C2A N1A 11.6(6) . . 2_656 2_656 ?
C3A C8A C7A C6A 0.4(8) . . . . ?
C3A C4A C5A C6A 0.5(8) . . . . ?
C13A C14A N2A C14A -0.3(19) . . 2_656 2_656 ?
C8A C7A C6A C5A 1.4(10) . . . . ?
C8A C7A C6A C10A -178.0(10) . . . . ?
C4A C5A C6A C7A -1.9(10) . . . . ?
C4A C5A C6A C10A 177.5(10) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.442
_oxdiff_exptl_absorpt_empirical_full_min 0.438
loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C12A C13A 0.0400
C13A C14A 0.0400
N2A C14A 0.0800

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

data_2Ph-DCM_123K
_database_code_depnum_ccdc_archive 'CCDC 2219094'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_chemical_formula_moiety         'C33 H43 Au N2, C H2 Cl2'
_chemical_formula_sum            'C34 H45 Au Cl2 N2'
_chemical_formula_weight         749.621
_chemical_oxdiff_formula         'Au N C H'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -4.01093 7.72880 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.9926(2)
_cell_length_b                   16.4651(3)
_cell_length_c                   18.3046(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.072(2)
_cell_angle_gamma                90
_cell_volume                     3304.66(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10177
_cell_measurement_temperature    123
_cell_measurement_theta_max      75.3160
_cell_measurement_theta_min      3.5980
_exptl_absorpt_coefficient_mu    10.022
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
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_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       block
_exptl_crystal_F_000             1495.476
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9602
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23014
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.9602
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.50
_diffrn_reflns_theta_min         3.61
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9602
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00 119.00   0.50    0.19    --   48.78  23.00  39.00  152
  2  ω     92.00 164.00   0.50    0.74    --  102.75  57.00 120.00  144
  3  ω     98.00 146.00   0.50    0.74    --  102.75  23.00  39.00   96
  4  ω    -20.00  39.00   0.50    0.19    --   48.78 -37.00  90.00  118
  5  ω    -24.00   1.00   0.50    0.19    --   48.78 -19.00  90.00   50
  6  ω    -20.00  15.00   0.50    0.19    --   48.78 -23.00-125.00   70
  7  ω     32.00  69.00   0.50    0.74    --  102.75 -57.00  90.00   74
  8  ω     32.00  58.00   0.50    0.74    --  102.75 -57.00 150.00   52
  9  ω     39.00  67.00   0.50    0.74    --  102.75 -57.00 120.00   56
 10  ω     38.00  69.00   0.50    0.74    --  102.75 -57.00  60.00   62
 11  ω     31.00  68.00   0.50    0.74    --  102.75 -57.00  30.00   74
 12  ω     32.00  58.00   0.50    0.74    --  102.75 -57.00 -30.00   52
 13  ω     32.00 105.00   0.50    0.74    --  102.75 -99.00  90.00  146
 14  ω     80.00 106.00   0.50    0.74    --  102.75 -99.00 120.00   52
 15  ω    -19.00   6.00   0.50    0.19    --  -48.78  23.00  39.00   50
 16  ω    -58.00 -30.00   0.50    0.74    -- -102.00  57.00 -60.00   56
 17  ω    -62.00 -37.00   0.50    0.74    -- -102.00  57.00 -30.00   50
 18  ω    -64.00 -31.00   0.50    0.74    -- -102.00  57.00   0.00   66
 19  ω    -60.00 -35.00   0.50    0.74    -- -102.00  57.00  60.00   50
 20  ω    -97.00 -35.00   0.50    0.74    -- -102.00 125.00 150.00  124
 21  ω   -114.00 -89.00   0.50    0.74    -- -102.00 -57.00 150.00   50
 22  ω   -170.00-145.00   0.50    0.74    -- -102.00 -57.00 150.00   50
 23  ω   -120.00 -90.00   0.50    0.19    --  -48.78-125.00 -30.00   60
 24  ω   -149.00-102.00   0.50    0.74    -- -102.00 -23.00-125.00   94
 25  ω   -100.00 -44.00   0.50    0.19    --  -48.78 -23.00-125.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0435698000
_diffrn_orient_matrix_UB_12      -0.0204676000
_diffrn_orient_matrix_UB_13      -0.0759943000
_diffrn_orient_matrix_UB_21      -0.1282916000
_diffrn_orient_matrix_UB_22      0.0188799000
_diffrn_orient_matrix_UB_23      -0.0352069000
_diffrn_orient_matrix_UB_31      0.0372411000
_diffrn_orient_matrix_UB_32      0.0893499000
_diffrn_orient_matrix_UB_33      -0.0099578000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -13
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -10
_reflns_number_gt                5776
_reflns_number_total             6666
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         2.0943
_refine_diff_density_min         -1.2788
_refine_diff_density_rms         0.1818
_refine_ls_d_res_high            0.7928
_refine_ls_d_res_low             12.2276
_refine_ls_goodness_of_fit_ref   1.0118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    71
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6666
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.0118
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+5.8031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1212
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C10(H10), C14(H14)
1.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b), C1S(H1Sa,H1Sb)
1.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C33(H33), C6(H6), C32(H32), C7(H7), C8(H8), C18(H18), C30(H30),
 C19(H19), C20(H20), C31(H31)
1.d Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C23(H23a,H23b,H23c), C15(H15a,H15b,H15c), C27(H27a,H27b,
 H27c), C24(H24a,H24b,H24c), C13(H13a,H13b,H13c), C11(H11a,H11b,H11c), C12(H12a,
 H12b,H12c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Au1 Au 0.45132(4) 0.64981(3) 0.70445(3) 0.0265(3) Uani 1.000000 .
Cl2S Cl 0.6796(3) 0.32668(13) 0.86605(12) 0.0876(7) Uani 1.000000 .
Cl1S Cl 0.6248(3) 0.15678(13) 0.8430(2) 0.0979(9) Uani 1.000000 .
N1 N 0.3961(4) 0.4681(2) 0.7223(2) 0.0292(8) Uani 1.000000 .
N2 N 0.3998(4) 0.5374(2) 0.8233(2) 0.0274(8) Uani 1.000000 .
C1 C 0.4178(4) 0.5406(3) 0.7524(3) 0.0289(9) Uani 1.000000 .
C28 C 0.4654(5) 0.7657(3) 0.6659(3) 0.0328(10) Uani 1.000000 .
C2 C 0.3534(5) 0.4089(3) 0.7756(3) 0.0334(10) Uani 1.000000 .
H2a H 0.2692(5) 0.3936(3) 0.7633(3) 0.0401(13) Uiso 1.000000 R
H2b H 0.4037(5) 0.3604(3) 0.7777(3) 0.0401(13) Uiso 1.000000 R
C3 C 0.3666(5) 0.4555(3) 0.8477(3) 0.0295(9) Uani 1.000000 .
H3a H 0.4302(5) 0.4324(3) 0.8809(3) 0.0354(11) Uiso 1.000000 R
H3b H 0.2905(5) 0.4563(3) 0.8716(3) 0.0354(11) Uiso 1.000000 R
C16 C 0.4276(5) 0.6029(3) 0.8736(3) 0.0299(10) Uani 1.000000 .
C22 C 0.2067(5) 0.6495(3) 0.8561(3) 0.0380(12) Uani 1.000000 .
H22 H 0.1997(5) 0.5972(3) 0.8306(3) 0.0456(14) Uiso 1.000000 R
C26 C 0.7020(6) 0.5075(4) 0.9555(3) 0.0463(13) Uani 1.000000 .
H26a H 0.733(4) 0.5469(4) 0.9907(11) 0.069(2) Uiso 1.000000 GR
H26b H 0.6398(12) 0.476(2) 0.9762(15) 0.069(2) Uiso 1.000000 GR
H26c H 0.767(3) 0.473(2) 0.9428(6) 0.069(2) Uiso 1.000000 GR
C4 C 0.4021(4) 0.4488(3) 0.6462(3) 0.0284(9) Uani 1.000000 .
C17 C 0.3353(5) 0.6576(3) 0.8898(3) 0.0339(11) Uani 1.000000 .
C21 C 0.5479(4) 0.6093(3) 0.9059(3) 0.0315(10) Uani 1.000000 .
C29 C 0.4450(5) 0.7872(3) 0.5927(3) 0.0393(12) Uani 1.000000 .
H29 H 0.4291(5) 0.7465(3) 0.5581(3) 0.0471(14) Uiso 1.000000 R
C25 C 0.6483(5) 0.5507(3) 0.8874(3) 0.0353(10) Uani 1.000000 .
H25 H 0.6123(5) 0.5097(3) 0.8536(3) 0.0423(12) Uiso 1.000000 R
C23 C 0.1137(6) 0.6511(3) 0.9144(4) 0.0412(13) Uani 1.000000 .
H23a H 0.137(2) 0.6123(19) 0.9520(13) 0.0617(19) Uiso 1.000000 GR
H23b H 0.112(3) 0.7044(8) 0.9355(17) 0.0617(19) Uiso 1.000000 GR
H23c H 0.0344(9) 0.638(3) 0.8922(6) 0.0617(19) Uiso 1.000000 GR
C33 C 0.4887(5) 0.8295(3) 0.7159(3) 0.0365(11) Uani 1.000000 .
H33 H 0.5030(5) 0.8177(3) 0.7655(3) 0.0438(13) Uiso 1.000000 R
C5 C 0.5085(5) 0.4111(3) 0.6242(3) 0.0335(10) Uani 1.000000 .
C6 C 0.5130(5) 0.3912(3) 0.5504(3) 0.0388(12) Uani 1.000000 .
H6 H 0.5830(5) 0.3675(3) 0.5342(3) 0.0465(14) Uiso 1.000000 R
C15 C 0.1750(6) 0.5901(4) 0.5823(4) 0.0494(14) Uani 1.000000 .
H15a H 0.248(2) 0.6211(12) 0.593(2) 0.074(2) Uiso 1.000000 GR
H15b H 0.163(5) 0.5828(4) 0.5303(4) 0.074(2) Uiso 1.000000 GR
H15c H 0.106(3) 0.6184(13) 0.600(2) 0.074(2) Uiso 1.000000 GR
C10 C 0.6188(5) 0.3964(3) 0.6772(3) 0.0389(12) Uani 1.000000 .
H10 H 0.5901(5) 0.3955(3) 0.7267(3) 0.0467(14) Uiso 1.000000 R
C9 C 0.3015(5) 0.4642(3) 0.5967(3) 0.0340(10) Uani 1.000000 .
C32 C 0.4907(5) 0.9102(3) 0.6928(4) 0.0477(14) Uani 1.000000 .
H32 H 0.5057(5) 0.9515(3) 0.7270(4) 0.0572(17) Uiso 1.000000 R
C7 C 0.4141(6) 0.4063(3) 0.5006(3) 0.0426(13) Uani 1.000000 .
H7 H 0.4179(6) 0.3926(3) 0.4516(3) 0.0511(15) Uiso 1.000000 R
C8 C 0.3102(5) 0.4418(3) 0.5243(3) 0.0399(12) Uani 1.000000 .
H8 H 0.2442(5) 0.4509(3) 0.4906(3) 0.0479(14) Uiso 1.000000 R
C27 C 0.7469(5) 0.5960(4) 0.8484(3) 0.0433(13) Uani 1.000000 .
H27a H 0.785(3) 0.635(2) 0.8811(9) 0.0650(19) Uiso 1.000000 GR
H27b H 0.807(2) 0.5579(5) 0.834(2) 0.0650(19) Uiso 1.000000 GR
H27c H 0.7103(8) 0.623(2) 0.8058(15) 0.0650(19) Uiso 1.000000 GR
C18 C 0.3674(6) 0.7218(4) 0.9372(3) 0.0462(14) Uani 1.000000 .
H18 H 0.3089(6) 0.7601(4) 0.9475(3) 0.0555(16) Uiso 1.000000 R
C30 C 0.4475(6) 0.8670(4) 0.5694(4) 0.0469(14) Uani 1.000000 .
H30 H 0.4336(6) 0.8791(4) 0.5199(4) 0.0562(17) Uiso 1.000000 R
C19 C 0.4842(6) 0.7292(4) 0.9688(4) 0.0520(15) Uani 1.000000 .
H19 H 0.5035(6) 0.7720(4) 1.0007(4) 0.0624(18) Uiso 1.000000 R
C20 C 0.5731(6) 0.6738(4) 0.9534(3) 0.0457(14) Uani 1.000000 .
H20 H 0.6515(6) 0.6799(4) 0.9753(3) 0.0548(16) Uiso 1.000000 R
C24 C 0.1764(6) 0.7166(4) 0.8004(4) 0.0545(16) Uani 1.000000 .
H24a H 0.186(5) 0.7685(4) 0.8239(8) 0.082(2) Uiso 1.000000 GR
H24b H 0.230(3) 0.713(2) 0.7614(15) 0.082(2) Uiso 1.000000 GR
H24c H 0.0936(17) 0.711(2) 0.781(2) 0.082(2) Uiso 1.000000 GR
C31 C 0.4706(5) 0.9289(4) 0.6195(4) 0.0498(15) Uani 1.000000 .
H31 H 0.4726(5) 0.9826(4) 0.6040(4) 0.0597(18) Uiso 1.000000 R
C13 C 0.0730(5) 0.4551(4) 0.6019(4) 0.0486(14) Uani 1.000000 .
H13a H 0.0025(7) 0.4838(13) 0.616(2) 0.073(2) Uiso 1.000000 GR
H13b H 0.064(3) 0.444(3) 0.5502(5) 0.073(2) Uiso 1.000000 GR
H13c H 0.081(2) 0.4047(13) 0.628(2) 0.073(2) Uiso 1.000000 GR
C14 C 0.1876(5) 0.5070(3) 0.6196(3) 0.0385(11) Uani 1.000000 .
H14 H 0.1966(5) 0.5156(3) 0.6727(3) 0.0463(14) Uiso 1.000000 R
C11 C 0.7085(6) 0.4671(4) 0.6740(4) 0.0537(16) Uani 1.000000 .
H11a H 0.742(4) 0.4679(19) 0.6270(11) 0.081(2) Uiso 1.000000 GR
H11b H 0.6666(12) 0.5173(5) 0.682(3) 0.081(2) Uiso 1.000000 GR
H11c H 0.773(3) 0.4605(17) 0.7116(19) 0.081(2) Uiso 1.000000 GR
C12 C 0.6809(6) 0.3160(4) 0.6654(4) 0.0556(16) Uani 1.000000 .
H12a H 0.6210(9) 0.2734(6) 0.662(3) 0.083(2) Uiso 1.000000 GR
H12b H 0.722(4) 0.3181(12) 0.6208(16) 0.083(2) Uiso 1.000000 GR
H12c H 0.739(4) 0.3053(16) 0.7058(15) 0.083(2) Uiso 1.000000 GR
C1S C 0.7330(6) 0.2290(5) 0.8683(5) 0.066(2) Uani 1.000000 .
H1Sa H 0.7989(6) 0.2249(5) 0.8360(5) 0.079(2) Uiso 1.000000 R
H1Sb H 0.7665(6) 0.2170(5) 0.9176(5) 0.079(2) Uiso 1.000000 R

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Au1 -0.00000005(5) -0.000000016(18) 0.000000031(18) -0.000000012(12)
0.000000014(8) -0.000000015(12) -0.000000009(17) -0.000000009(8)
-0.000000001(8) -0.000000013(16)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Au1 -0.000000170(5) -0.0000000008(13) -0.0000000140(15) -0.0000000208(8)
0.0000000010(5) -0.0000000112(8) -0.0000000004(6) 0.0000000014(4)
0.0000000003(3) 0.0000000009(8) -0.0000000051(14) 0.0000000012(4)
-0.0000000038(4) 0.0000000001(4) 0.0000000205(14)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.045(5) . ?
Au1 C28 2.043(5) . ?
Cl2S C1S 1.712(8) . ?
Cl1S C1S 1.722(8) . ?
N1 C1 1.329(6) . ?
N1 C2 1.480(6) . ?
N1 C4 1.435(6) . ?
N2 C1 1.328(6) . ?
N2 C3 1.475(6) . ?
N2 C16 1.436(6) . ?
C28 C29 1.390(7) . ?
C28 C33 1.405(7) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C2 C3 1.525(7) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C16 C17 1.404(7) . ?
C16 C21 1.413(7) . ?
C22 H22 0.9800 . ?
C22 C17 1.507(8) . ?
C22 C23 1.530(8) . ?
C22 C24 1.524(8) . ?
C26 H26a 0.9600 . ?
C26 H26b 0.9600 . ?
C26 H26c 0.9600 . ?
C26 C25 1.519(8) . ?
C4 C5 1.408(7) . ?
C4 C9 1.402(7) . ?
C17 C18 1.396(8) . ?
C21 C25 1.523(7) . ?
C21 C20 1.389(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(8) . ?
C25 H25 0.9800 . ?
C25 C27 1.532(8) . ?
C23 H23a 0.9600 . ?
C23 H23b 0.9600 . ?
C23 H23c 0.9600 . ?
C33 H33 0.9300 . ?
C33 C32 1.394(8) . ?
C5 C6 1.394(7) . ?
C5 C10 1.519(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(9) . ?
C15 H15a 0.9600 . ?
C15 H15b 0.9600 . ?
C15 H15c 0.9600 . ?
C15 C14 1.530(8) . ?
C10 H10 0.9800 . ?
C10 C11 1.529(8) . ?
C10 C12 1.512(8) . ?
C9 C8 1.387(7) . ?
C9 C14 1.521(7) . ?
C32 H32 0.9300 . ?
C32 C31 1.379(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(8) . ?
C8 H8 0.9300 . ?
C27 H27a 0.9600 . ?
C27 H27b 0.9600 . ?
C27 H27c 0.9600 . ?
C18 H18 0.9300 . ?
C18 C19 1.376(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(9) . ?
C20 H20 0.9300 . ?
C24 H24a 0.9600 . ?
C24 H24b 0.9600 . ?
C24 H24c 0.9600 . ?
C31 H31 0.9300 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C13 C14 1.538(8) . ?
C14 H14 0.9800 . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C1S H1Sa 0.9700 . ?
C1S H1Sb 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 Au1 C1 171.44(19) . . ?
C2 N1 C1 112.0(4) . . ?
C4 N1 C1 125.7(4) . . ?
C4 N1 C2 122.2(4) . . ?
C3 N2 C1 112.9(4) . . ?
C16 N2 C1 123.8(4) . . ?
C16 N2 C3 122.6(4) . . ?
N1 C1 Au1 130.1(4) . . ?
N2 C1 Au1 119.9(3) . . ?
N2 C1 N1 109.6(4) . . ?
C29 C28 Au1 124.1(4) . . ?
C33 C28 Au1 119.3(4) . . ?
C33 C28 C29 116.5(5) . . ?
H2a C2 N1 111.2(3) . . ?
H2b C2 N1 111.2(3) . . ?
H2b C2 H2a 109.1 . . ?
C3 C2 N1 102.9(4) . . ?
C3 C2 H2a 111.2(3) . . ?
C3 C2 H2b 111.2(3) . . ?
C2 C3 N2 102.0(4) . . ?
H3a C3 N2 111.4(2) . . ?
H3a C3 C2 111.4(3) . . ?
H3b C3 N2 111.4(2) . . ?
H3b C3 C2 111.4(3) . . ?
H3b C3 H3a 109.2 . . ?
C17 C16 N2 119.5(5) . . ?
C21 C16 N2 118.3(4) . . ?
C21 C16 C17 122.2(4) . . ?
C17 C22 H22 108.2(3) . . ?
C23 C22 H22 108.2(3) . . ?
C23 C22 C17 111.5(5) . . ?
C24 C22 H22 108.2(4) . . ?
C24 C22 C17 111.4(5) . . ?
C24 C22 C23 109.2(5) . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
C25 C26 H26a 109.5 . . ?
C25 C26 H26b 109.5 . . ?
C25 C26 H26c 109.5 . . ?
C5 C4 N1 118.1(4) . . ?
C9 C4 N1 119.9(4) . . ?
C9 C4 C5 121.9(5) . . ?
C22 C17 C16 121.8(5) . . ?
C18 C17 C16 117.5(5) . . ?
C18 C17 C22 120.6(5) . . ?
C25 C21 C16 122.1(4) . . ?
C20 C21 C16 117.3(5) . . ?
C20 C21 C25 120.6(5) . . ?
H29 C29 C28 118.8(3) . . ?
C30 C29 C28 122.3(6) . . ?
C30 C29 H29 118.8(4) . . ?
C21 C25 C26 111.1(4) . . ?
H25 C25 C26 108.1(3) . . ?
H25 C25 C21 108.1(3) . . ?
C27 C25 C26 111.4(5) . . ?
C27 C25 C21 110.1(4) . . ?
C27 C25 H25 108.1(3) . . ?
H23a C23 C22 109.5 . . ?
H23b C23 C22 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C22 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H33 C33 C28 119.3(3) . . ?
C32 C33 C28 121.4(6) . . ?
C32 C33 H33 119.3(4) . . ?
C6 C5 C4 117.9(5) . . ?
C10 C5 C4 122.0(5) . . ?
C10 C5 C6 120.1(5) . . ?
H6 C6 C5 119.6(3) . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6 119.6(3) . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
C14 C15 H15a 109.5 . . ?
C14 C15 H15b 109.5 . . ?
C14 C15 H15c 109.5 . . ?
H10 C10 C5 107.3(3) . . ?
C11 C10 C5 110.0(5) . . ?
C11 C10 H10 107.3(4) . . ?
C12 C10 C5 113.3(5) . . ?
C12 C10 H10 107.3(4) . . ?
C12 C10 C11 111.3(5) . . ?
C8 C9 C4 117.7(5) . . ?
C14 C9 C4 122.2(5) . . ?
C14 C9 C8 120.1(5) . . ?
H32 C32 C33 119.9(4) . . ?
C31 C32 C33 120.2(6) . . ?
C31 C32 H32 119.9(3) . . ?
H7 C7 C6 120.1(3) . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1(3) . . ?
C7 C8 C9 121.9(5) . . ?
H8 C8 C9 119.1(3) . . ?
H8 C8 C7 119.1(3) . . ?
H27a C27 C25 109.5 . . ?
H27b C27 C25 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C25 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H18 C18 C17 119.5(3) . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18 119.5(3) . . ?
H30 C30 C29 119.9(4) . . ?
C31 C30 C29 120.2(6) . . ?
C31 C30 H30 119.9(4) . . ?
H19 C19 C18 119.7(3) . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7(4) . . ?
C19 C20 C21 121.4(6) . . ?
H20 C20 C21 119.3(3) . . ?
H20 C20 C19 119.3(4) . . ?
H24a C24 C22 109.5 . . ?
H24b C24 C22 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C22 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
C30 C31 C32 119.4(5) . . ?
H31 C31 C32 120.3(3) . . ?
H31 C31 C30 120.3(4) . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
C14 C13 H13a 109.5 . . ?
C14 C13 H13b 109.5 . . ?
C14 C13 H13c 109.5 . . ?
C9 C14 C15 110.0(5) . . ?
C13 C14 C15 110.8(5) . . ?
C13 C14 C9 111.3(5) . . ?
H14 C14 C15 108.2(3) . . ?
H14 C14 C9 108.2(3) . . ?
H14 C14 C13 108.2(3) . . ?
H11a C11 C10 109.5 . . ?
H11b C11 C10 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C10 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12a C12 C10 109.5 . . ?
H12b C12 C10 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C10 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
Cl1S C1S Cl2S 114.4(4) . . ?
H1Sa C1S Cl2S 108.7(3) . . ?
H1Sa C1S Cl1S 108.7(3) . . ?
H1Sb C1S Cl2S 108.7(3) . . ?
H1Sb C1S Cl1S 108.7(3) . . ?
H1Sb C1S H1Sa 107.6 . . ?

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 C1 N1 C2 -169.1(4) . . . . ?
Au1 C1 N1 C4 5.8(5) . . . . ?
Au1 C1 N2 C3 175.1(3) . . . . ?
Au1 C1 N2 C16 -14.0(5) . . . . ?
Au1 C28 C29 C30 175.6(4) . . . . ?
Au1 C28 C33 C32 -175.5(4) . . . . ?
N1 C1 N2 C3 2.2(5) . . . . ?
N1 C1 N2 C16 173.1(4) . . . . ?
N1 C2 C3 N2 6.9(4) . . . . ?
N1 C4 C5 C6 179.0(4) . . . . ?
N1 C4 C5 C10 -4.5(5) . . . . ?
N1 C4 C9 C8 -177.7(4) . . . . ?
N1 C4 C9 C14 4.6(5) . . . . ?
N2 C16 C17 C22 0.2(5) . . . . ?
N2 C16 C17 C18 -178.0(5) . . . . ?
N2 C16 C21 C25 1.7(5) . . . . ?
N2 C16 C21 C20 179.0(5) . . . . ?
C28 C29 C30 C31 -0.1(6) . . . . ?
C28 C33 C32 C31 -0.5(6) . . . . ?
C16 C17 C22 C23 128.7(5) . . . . ?
C16 C17 C22 C24 -109.0(6) . . . . ?
C16 C17 C18 C19 -2.3(6) . . . . ?
C16 C21 C25 C26 -121.6(5) . . . . ?
C16 C21 C25 C27 114.6(5) . . . . ?
C16 C21 C20 C19 0.3(6) . . . . ?
C22 C17 C18 C19 179.4(6) . . . . ?
C26 C25 C21 C20 61.2(6) . . . . ?
C4 C5 C6 C7 -1.6(6) . . . . ?
C4 C5 C10 C11 -93.3(6) . . . . ?
C4 C5 C10 C12 141.5(6) . . . . ?
C4 C9 C8 C7 -0.8(6) . . . . ?
C4 C9 C14 C15 113.0(5) . . . . ?
C4 C9 C14 C13 -123.8(5) . . . . ?
C17 C18 C19 C20 1.0(7) . . . . ?
C21 C20 C19 C18 0.1(8) . . . . ?
C29 C30 C31 C32 -0.2(7) . . . . ?
C33 C32 C31 C30 0.5(7) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C6 C7 C8 C9 0.9(6) . . . . ?
C15 C14 C9 C8 -64.6(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.984
_oxdiff_exptl_absorpt_empirical_full_min 0.519
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Py-C6H6_123K
_database_code_depnum_ccdc_archive 'CCDC 2219095'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_chemical_formula_moiety         'C26 H30 Au N3, 1.5(C6 H6)'
_chemical_formula_sum            'C35 H39 Au N3'
_chemical_formula_weight         698.686
_chemical_oxdiff_formula         'Au N C H'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -4.01093 7.72880 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.2965(2)
_cell_length_b                   11.9629(3)
_cell_length_c                   16.0732(3)
_cell_angle_alpha                89.314(2)
_cell_angle_beta                 78.497(2)
_cell_angle_gamma                87.861(2)
_cell_volume                     1562.12(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    32103
_cell_measurement_temperature    123
_cell_measurement_theta_max      74.8130
_cell_measurement_theta_min      3.7130
_exptl_absorpt_coefficient_mu    9.036
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
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_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       irregular
_exptl_crystal_F_000             692.312
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.9933
_diffrn_reflns_Laue_measured_fraction_max 0.9523
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58493
_diffrn_reflns_point_group_measured_fraction_full 0.9933
_diffrn_reflns_point_group_measured_fraction_max 0.9523
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         75.65
_diffrn_reflns_theta_min         5.62
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9933
_diffrn_measured_fraction_theta_max 0.9523
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  64.00   0.50    0.05    --   54.00  79.00  47.74   60
  2  ω     32.00  59.00   0.50    0.05    --   54.00  80.00  21.92   54
  3  ω     34.00  59.00   0.50    0.05    --   54.00  78.00 -41.55   50
  4  ω     37.00  62.00   0.50    0.05    --   58.00  80.00 -85.70   50
  5  ω     37.00  75.00   0.50    0.05    --   58.00  77.00-109.89   76
  6  ω     33.00  60.00   0.50    0.05    --   54.00  78.00-173.30   54
  7  ω     37.00  63.00   0.50    0.05    --   58.00  78.00-174.04   52
  8  ω     34.00  65.00   0.50    0.05    --   54.00  78.00-133.39   62
  9  ω     34.00  59.00   0.50    0.05    --   54.00  77.00   6.51   50
 10  ω     39.00  68.00   0.50    0.05    --   58.00  73.00  18.70   58
 11  ω     44.00  75.00   0.50    0.05    --   62.00  73.00  44.43   62
 12  ω     39.00  65.00   0.50    0.05    --   58.00  73.00  74.71   52
 13  ω     40.00  65.00   0.50    0.05    --   58.00  73.00 110.95   50
 14  ω     34.00  61.00   0.50    0.05    --   54.00  75.00 129.94   54
 15  ω     86.00 112.00   0.50    0.05    --   54.00  75.00 129.94   52
 16  ω     41.00  66.00   0.50    0.05    --   58.00  72.00  37.12   50
 17  ω     50.00  78.00   0.50    0.05    --   66.00  68.00 131.09   56
 18  ω     40.00  79.00   0.50    0.05    --   58.00  72.00 -18.72   78
 19  ω     44.00  70.00   0.50    0.05    --   62.00  70.00 -42.53   52
 20  ω     50.00  76.00   0.50    0.05    --   66.00  67.00 -61.29   52
 21  ω     40.00  69.00   0.50    0.05    --   58.00  72.00 -82.61   58
 22  ω     34.00  69.00   0.50    0.05    --  102.75 -57.00 -90.00   70
 23  ω     31.00  59.00   0.50    0.05    --  102.75 -57.00-120.00   56
 24  ω     31.00  68.00   0.50    0.05    --  102.75 -57.00-150.00   74
 25  ω     25.00  57.00   0.50    0.05    --   48.53-135.00-141.00   64
 26  ω     62.00  98.00   0.50    0.05    --   48.53-135.00-141.00   72
 27  ω     46.00  98.00   0.50    0.05    --   48.53-134.00  37.00  104
 28  ω     32.00  91.00   0.50    0.05    --  102.75 -99.00  30.00  118
 29  ω     62.00  88.00   0.50    0.05    --  102.75-134.00  37.00   52
 30  ω     32.00  90.00   0.50    0.05    --  102.75 -99.00-150.00  116
 31  ω     68.00 102.00   0.50    0.05    --  102.75-135.00-141.00   68
 32  ω    -67.00 -41.00   0.50    0.05    -- -102.00  77.00 -60.00   52
 33  ω   -116.00 -87.00   0.50    0.05    -- -102.00  77.00 -60.00   58
 34  ω    -65.00 -40.00   0.50    0.05    -- -102.00  57.00  60.00   50
 35  ω    -68.00 -34.00   0.50    0.05    -- -102.00  77.00 120.00   68
 36  ω    -64.00 -32.00   0.50    0.05    -- -102.00  57.00 120.00   64
 37  ω    -64.00 -30.00   0.50    0.05    -- -102.00  57.00 150.00   68
 38  ω   -108.00 -82.00   0.50    0.05    -- -102.00  77.00 120.00   52
 39  ω    -96.00 -69.00   0.50    0.05    --  -90.00 -80.00 106.63   54
 40  ω    -79.00 -52.00   0.50    0.05    --  -74.00 -79.00   6.66   54
 41  ω    -84.00 -57.00   0.50    0.05    --  -78.00 -79.00 -37.30   54
 42  ω    -75.00 -49.00   0.50    0.05    --  -70.00 -78.00 -25.25   52
 43  ω    -80.00 -53.00   0.50    0.05    --  -74.00 -79.00 -60.46   54
 44  ω    -93.00 -66.00   0.50    0.05    --  -86.00 -78.00 -80.73   54
 45  ω    -76.00 -49.00   0.50    0.05    --  -70.00 -79.00-127.96   54
 46  ω    -84.00 -58.00   0.50    0.05    --  -78.00 -78.00-112.37   52
 47  ω   -140.00-113.00   0.50    0.05    --  -70.00 -78.00 -25.25   54
 48  ω    -92.00 -66.00   0.50    0.05    --  -82.00 -76.00 -10.52   52
 49  ω    -63.00 -37.00   0.50    0.05    --  -58.00 -77.00 124.08   52
 50  ω    -67.00 -42.00   0.50    0.05    --  -62.00 -74.00  44.95   50
 51  ω    -74.00 -42.00   0.50    0.05    --  -62.00 -75.00 102.18   64
 52  ω    -80.00 -54.00   0.50    0.05    --  -74.00 -76.00 111.13   52
 53  ω    -86.00 -59.00   0.50    0.05    --  -78.00 -75.00 147.71   54
 54  ω    -72.00 -47.00   0.50    0.05    --  -66.00 -73.00 121.69   50
 55  ω    -85.00 -59.00   0.50    0.05    --  -78.00 -72.00  93.60   52
 56  ω   -159.00 -70.00   0.50    0.05    --  -90.00 -76.00 109.43  178
 57  ω   -146.00-120.00   0.50    0.05    --  -90.00 -72.00 122.53   52
 58  ω   -119.00 -71.00   0.50    0.05    --  -90.00 -72.00 122.53   96
 59  ω    -89.00 -63.00   0.50    0.05    --  -82.00 -73.00  46.78   52
 60  ω    -86.00 -55.00   0.50    0.05    --  -74.00 -72.00  54.58   62
 61  ω   -173.00 -84.00   0.50    0.05    -- -102.00 -71.00  78.00  178
 62  ω   -160.00 -72.00   0.50    0.05    --  -90.00 -71.00 157.10  176
 63  ω   -174.00-117.00   0.50    0.05    -- -102.00 -72.00 -80.05  114
 64  ω   -112.00 -83.00   0.50    0.05    -- -102.00 -72.00 -80.05   58
 65  ω   -116.00 -68.00   0.50    0.05    --  -86.00 -71.00-178.66   96
 66  ω    -89.00 -63.00   0.50    0.05    --  -82.00 -72.00 -70.54   52
 67  ω   -173.00 -84.00   0.50    0.05    -- -102.00 -71.00 -53.56  178
 68  ω   -151.00-125.00   0.50    0.05    --  -86.00 -70.00   0.62   52
 69  ω   -113.00 -68.00   0.50    0.05    --  -86.00 -70.00   0.62   90
 70  ω    -89.00 -64.00   0.50    0.05    --  -82.00 -70.00 133.89   50
 71  ω    -71.00 -45.00   0.50    0.05    --  -62.00 -69.00 163.72   52
 72  ω    -71.00 -44.00   0.50    0.05    --  -62.00 -70.00 147.87   54
 73  ω    -86.00 -61.00   0.50    0.05    --  -78.00 -69.00 -91.89   50
 74  ω    -74.00 -49.00   0.50    0.05    --  -66.00 -68.00-128.86   50
 75  ω   -109.00 -75.00   0.50    0.05    --  -90.00 -68.00-159.90   68
 76  ω   -159.00-115.00   0.50    0.05    --  -90.00 -68.00-159.90   88
 77  ω   -142.00 -77.00   0.50    0.05    --  -94.00 -67.00-140.48  130
 78  ω   -109.00 -78.00   0.50    0.05    --  -94.00 -67.00-124.68   62
 79  ω   -105.00 -77.00   0.50    0.05    --  -94.00 -67.00 -57.83   56
 80  ω   -108.00 -81.00   0.50    0.05    --  -98.00 -67.00 -44.43   54
 81  ω   -114.00 -81.00   0.50    0.05    --  -98.00 -67.00 -94.36   66
 82  ω   -166.00-125.00   0.50    0.05    --  -98.00 -67.00 -94.36   82
 83  ω    -90.00 -65.00   0.50    0.05    --  -82.00 -67.00  66.60   50
 84  ω    -78.00 -53.00   0.50    0.05    --  -70.00 -67.00 153.38   50
 85  ω   -164.00 -81.00   0.50    0.05    --  -98.00 -68.00 179.73  166
 86  ω   -136.00 -77.00   0.50    0.05    --  -94.00 -67.00  84.39  118
 87  ω   -165.00 -77.00   0.50    0.05    --  -94.00 -67.00  48.29  176
 88  ω   -165.00 -79.00   0.50    0.05    --  -94.00 -66.00 -12.91  172
 89  ω   -103.00 -78.00   0.50    0.05    --  -94.00 -66.00 -35.58   50
 90  ω   -166.00 -78.00   0.50    0.05    --  -94.00 -66.00  19.45  176
 91  ω   -156.00-131.00   0.50    0.05    --  -94.00 -66.00 -35.58   50
 92  ω   -166.00-139.00   0.50    0.05    --  -94.00 -67.00-124.68   54
 93  ω    -79.00 -54.00   0.50    0.05    --  -70.00 -66.00-170.43   50
 94  ω    -94.00 -69.00   0.50    0.05    --  -82.00 -65.00-135.40   50
 95  ω   -120.00 -78.00   0.50    0.05    --  -94.00 -66.00 -77.13   84
 96  ω   -107.00 -74.00   0.50    0.05    --  -90.00 -65.00-124.86   66
 97  ω   -158.00 -78.00   0.50    0.05    --  -94.00 -66.00  69.41  160
 98  ω    -86.00 -59.00   0.50    0.05    --  -74.00 -65.00 108.78   54
 99  ω    -83.00 -58.00   0.50    0.05    --  -74.00 -65.00 167.07   50
100  ω    -91.00 -66.00   0.50    0.05    --  -82.00 -65.00 145.56   50
101  ω   -161.00-122.00   0.50    0.05    --  -90.00 -65.00-117.37   78
102  ω    -91.00 -66.00   0.50    0.05    --  -82.00 -65.00-179.19   50
103  ω    -87.00 -62.00   0.50    0.05    --  -78.00 -65.00-153.50   50
104  ω    -99.00 -74.00   0.50    0.05    --  -90.00 -65.00-117.37   50
105  ω    -87.00 -62.00   0.50    0.05    --  -78.00 -65.00-120.72   50
106  ω    -96.00 -71.00   0.50    0.05    --  -86.00 -65.00-142.07   50
107  ω   -120.00 -70.00   0.50    0.05    --  -86.00 -65.00 122.21  100
108  ω    -83.00 -58.00   0.50    0.05    --  -74.00 -65.00 179.33   50
109  ω    -91.00 -66.00   0.50    0.05    --  -82.00 -65.00 152.24   50
110  ω    -87.00 -62.00   0.50    0.05    --  -78.00 -65.00 151.99   50
111  ω    -81.00 -56.00   0.50    0.05    --  -70.00 -65.00 128.62   50
112  ω    -83.00 -58.00   0.50    0.05    --  -74.00 -64.00  60.75   50
113  ω    -96.00 -70.00   0.50    0.05    --  -86.00 -64.00  43.33   52
114  ω    -88.00 -62.00   0.50    0.05    --  -78.00 -64.00  14.79   52
115  ω    -83.00 -58.00   0.50    0.05    --  -74.00 -64.00  32.73   50
116  ω   -119.00 -75.00   0.50    0.05    --  -90.00 -64.00  21.22   88
117  ω    -89.00 -62.00   0.50    0.05    --  -78.00 -64.00 -28.76   54
118  ω    -99.00 -74.00   0.50    0.05    --  -90.00 -64.00 -61.85   50
119  ω    -95.00 -70.00   0.50    0.05    --  -86.00 -64.00 -57.64   50
120  ω    -91.00 -66.00   0.50    0.05    --  -82.00 -64.00 -91.41   50
121  ω    -91.00 -66.00   0.50    0.05    --  -82.00 -64.00 -41.51   50
122  ω    -85.00 -59.00   0.50    0.05    --  -74.00 -63.00  -3.93   52
123  ω    -96.00 -71.00   0.50    0.05    --  -86.00 -63.00  15.99   50
124  ω    -89.00 -64.00   0.50    0.05    --  -78.00 -63.00  44.20   50
125  ω   -109.00 -64.00   0.50    0.05    -- -102.00 125.00  60.00   90
126  ω    -83.00 -58.00   0.50    0.05    --  -48.53 135.00 -76.00   50
127  ω   -118.00 -36.00   0.50    0.05    -- -102.00 135.00 -76.00  164
128  ω    -77.00 -52.00   0.50    0.05    --  -48.53 134.00 104.00   50
129  ω   -117.00 -39.00   0.50    0.05    -- -102.00 134.00 104.00  156
130  ω   -110.00 -31.00   0.50    0.05    -- -102.00 125.00-120.00  158
131  ω    -36.00 -11.00   0.50    0.05    --  -34.00 -83.00 -40.97   50
132  ω   -118.00 -85.00   0.50    0.05    --  -48.53-135.00-141.00   66
133  ω   -145.00-120.00   0.50    0.05    -- -102.00-135.00-141.00   50
134  ω   -110.00 -85.00   0.50    0.05    --  -48.53-134.00  37.00   50
135  ω   -146.00-121.00   0.50    0.05    -- -102.00-134.00  37.00   50
136  ω     72.00  97.00   0.50    0.05    --   48.53 135.00 -76.00   50
137  ω     76.00 103.00   0.50    0.05    --   48.53 134.00 104.00   54
138  ω    -41.00 -16.00   0.50    0.05    --    6.00 128.00  30.74   50
139  ω    -38.00 -13.00   0.50    0.05    --    6.00 123.00-165.62   50
140  ω     -8.00  21.00   0.50    0.05    --   22.00 100.00  99.28   58
141  ω    -10.00  20.00   0.50    0.05    --   18.00  99.00 160.84   60
142  ω     -9.00  19.00   0.50    0.05    --   18.00  98.00  -8.58   56
143  ω      7.00  33.00   0.50    0.05    --   34.00  91.00 171.85   52
144  ω      9.00  36.00   0.50    0.05    --   34.00  91.00-116.76   54
145  ω     94.00 120.00   0.50    0.05    --  102.75 135.00 -76.00   52
146  ω    143.00 168.00   0.50    0.05    --  102.75 134.00 104.00   50
147  ω     99.00 124.00   0.50    0.05    --  102.75 134.00 104.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0024114000
_diffrn_orient_matrix_UB_12      0.1219833000
_diffrn_orient_matrix_UB_13      -0.0319246000
_diffrn_orient_matrix_UB_21      0.0389682000
_diffrn_orient_matrix_UB_22      -0.0414918000
_diffrn_orient_matrix_UB_23      -0.0924559000
_diffrn_orient_matrix_UB_31      -0.1855508000
_diffrn_orient_matrix_UB_32      -0.0024331000
_diffrn_orient_matrix_UB_33      0.0000722000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -9
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5924
_reflns_number_total             6193
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.3485
_refine_diff_density_min         -0.8802
_refine_diff_density_rms         0.1716
_refine_ls_d_res_high            0.7958
_refine_ls_d_res_low             7.8751
_refine_ls_goodness_of_fit_ref   1.0401
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6193
_refine_ls_number_restraints     289
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.0152
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+5.3994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1160
_olex2_refinement_description    
;
1. Restrained distances
 C3S'-C2S'
 1.35 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C3S \\sim C4S \\sim C5S \\sim C6S \\sim C1S \\sim C2S: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C9 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C11 \\sim C10 \\sim C12:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
Uanis(C10) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.02
Uanis(C10) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C12)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C11) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(C3S) \\sim Ueq, Uanis(C2S) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C6S)
\\sim Ueq, Uanis(C5S) \\sim Ueq, Uanis(C4S) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.02
Uanis(C3S') \\sim Ueq, Uanis(C2S') \\sim Ueq, Uanis(C1S') \\sim Ueq,
Uanis(C3S') \\sim Ueq, Uanis(C2S') \\sim Ueq, Uanis(C1S') \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C2(H2a,H2b)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C8(H8), C26(H26), C25(H25), C23(H23), C5S(H5S), C24(H24),
 C3S(H3S), C2S(H2S), C4S(H4S), C6S(H6S), C1S(H1S), C6(H6), C3S'(H3S'),
 C2S'(H2S'), C1S'(H1S')
3.c Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C20(H20a,H20b,H20c), C12(H12a,H12b,H12c), C19(H19a,H19b,
 H19c), C11(H11a,H11b,H11c), C10(H10a,H10b,H10c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Au1 Au 0.51998(6) 0.50821(4) 0.74452(3) 0.0276(3) Uani 1.000000 . .
N2 N 0.4913(6) 0.2754(3) 0.8154(3) 0.0308(9) Uani 1.000000 . .
N1 N 0.6250(6) 0.2737(4) 0.6848(3) 0.0353(10) Uani 1.000000 . .
C1 C 0.5495(6) 0.3402(4) 0.7489(3) 0.0264(10) Uani 1.000000 . .
C3 C 0.5296(9) 0.1549(5) 0.7995(4) 0.0453(14) Uani 1.000000 . .
H3a H 0.6068(9) 0.1250(5) 0.8346(4) 0.0543(17) Uiso 1.000000 R .
H3b H 0.4285(9) 0.1112(5) 0.8110(4) 0.0543(17) Uiso 1.000000 R .
C13 C 0.3954(6) 0.3153(4) 0.8948(3) 0.0302(10) Uani 1.000000 . .
C16 C 0.2074(7) 0.3801(5) 1.0506(3) 0.0394(12) Uani 1.000000 . .
C18 C 0.4747(7) 0.3390(4) 0.9611(3) 0.0306(10) Uani 1.000000 . .
C17 C 0.3755(7) 0.3722(4) 1.0385(3) 0.0335(11) Uani 1.000000 . .
H17 H 0.4267(7) 0.3897(4) 1.0843(3) 0.0402(13) Uiso 1.000000 R .
C21 C 0.6590(7) 0.3307(5) 0.9501(4) 0.0440(14) Uani 1.000000 . .
H21a H 0.6966(9) 0.2521(7) 0.943(3) 0.066(2) Uiso 1.000000 GR .
H21b H 0.7089(8) 0.374(3) 0.8999(18) 0.066(2) Uiso 1.000000 GR .
H21c H 0.6918(8) 0.361(4) 1.0004(14) 0.066(2) Uiso 1.000000 GR .
C20 C 0.1035(8) 0.4088(6) 1.1366(4) 0.0513(16) Uani 1.000000 . .
H20a H 0.074(6) 0.3397(7) 1.1685(14) 0.077(2) Uiso 1.000000 GR .
H20b H 0.166(3) 0.455(4) 1.1680(14) 0.077(2) Uiso 1.000000 GR .
H20c H 0.003(3) 0.450(4) 1.1292(4) 0.077(2) Uiso 1.000000 GR .
C14 C 0.2261(7) 0.3269(5) 0.9034(3) 0.0390(12) Uani 1.000000 . .
C9 C 0.6123(7) 0.3350(5) 0.5402(4) 0.0374(12) Uani 1.000000 . U
C2 C 0.6089(10) 0.1535(5) 0.7053(4) 0.0521(17) Uani 1.000000 . .
H2a H 0.5378(10) 0.1177(5) 0.6714(4) 0.063(2) Uiso 1.000000 R .
H2b H 0.7178(10) 0.1137(5) 0.6954(4) 0.063(2) Uiso 1.000000 R .
C4 C 0.7048(7) 0.3118(6) 0.6032(3) 0.0433(13) Uani 1.000000 . U
C22 C 0.4773(9) 0.6767(5) 0.7399(4) 0.0435(15) Uani 1.000000 . .
C15 C 0.1324(7) 0.3593(6) 0.9817(4) 0.0448(14) Uani 1.000000 . .
H15 H 0.0162(7) 0.3673(6) 0.9886(4) 0.0538(17) Uiso 1.000000 R .
C8 C 0.6960(9) 0.3673(6) 0.4602(4) 0.0506(15) Uani 1.000000 . U
H8 H 0.6352(9) 0.3827(6) 0.4169(4) 0.0607(19) Uiso 1.000000 R .
C12 C 0.4318(9) 0.3252(7) 0.5591(5) 0.0544(17) Uani 1.000000 . U
H12a H 0.4048(9) 0.2465(9) 0.569(3) 0.082(2) Uiso 1.000000 GR .
H12b H 0.3842(11) 0.369(4) 0.610(2) 0.082(2) Uiso 1.000000 GR .
H12c H 0.3865(11) 0.354(4) 0.5107(15) 0.082(2) Uiso 1.000000 GR .
N3 N 0.3920(14) 0.9112(5) 0.7319(6) 0.091(3) Uani 1.000000 . .
C26 C 0.3455(10) 0.7299(5) 0.7958(5) 0.0568(19) Uani 1.000000 . .
H26 H 0.2801(10) 0.6867(5) 0.8388(5) 0.068(2) Uiso 1.000000 R .
C25 C 0.3076(14) 0.8444(7) 0.7901(8) 0.082(3) Uani 1.000000 . .
H25 H 0.2173(14) 0.8758(7) 0.8298(8) 0.099(4) Uiso 1.000000 R .
C23 C 0.5656(13) 0.7477(6) 0.6806(5) 0.065(2) Uani 1.000000 . .
H23 H 0.6594(13) 0.7200(6) 0.6414(5) 0.078(3) Uiso 1.000000 R .
C19 C 0.1465(8) 0.3070(7) 0.8287(4) 0.0539(17) Uani 1.000000 . .
H19a H 0.166(6) 0.370(2) 0.7893(18) 0.081(3) Uiso 1.000000 GR .
H19b H 0.194(5) 0.238(3) 0.800(2) 0.081(3) Uiso 1.000000 GR .
H19c H 0.0279(14) 0.299(5) 0.8486(5) 0.081(3) Uiso 1.000000 GR .
C5S C -0.2745(14) 0.8888(6) 0.8561(6) 0.078(3) Uani 1.000000 . U
H5S H -0.3374(14) 0.8332(6) 0.8371(6) 0.093(3) Uiso 1.000000 R .
C24 C 0.5150(19) 0.8620(7) 0.6787(7) 0.094(4) Uani 1.000000 . .
H24 H 0.5751(19) 0.9072(7) 0.6352(7) 0.113(5) Uiso 1.000000 R .
C7 C 0.8635(11) 0.3777(10) 0.4419(5) 0.078(2) Uani 1.000000 . U
C3S C -0.2178(18) 1.0074(8) 0.9657(8) 0.092(3) Uani 1.000000 . U
H3S H -0.2417(18) 1.0330(8) 1.0226(8) 0.111(4) Uiso 1.000000 R .
C5 C 0.8710(10) 0.3226(10) 0.5876(4) 0.079(2) Uani 1.000000 . U
C2S C -0.0922(15) 1.0510(8) 0.9076(10) 0.094(4) Uani 1.000000 . U
H2S H -0.0278(15) 1.1065(8) 0.9256(10) 0.113(4) Uiso 1.000000 R .
C4S C -0.3116(17) 0.9228(7) 0.9389(6) 0.093(3) Uani 1.000000 . U
H4S H -0.3987(17) 0.8903(7) 0.9780(6) 0.111(4) Uiso 1.000000 R .
C6S C -0.1442(13) 0.9359(7) 0.7992(8) 0.083(3) Uani 1.000000 . U
H6S H -0.1175(13) 0.9103(7) 0.7422(8) 0.099(3) Uiso 1.000000 R .
C1S C -0.0559(13) 1.0175(8) 0.8242(9) 0.093(3) Uani 1.000000 . U
H1S H 0.0298(13) 1.0510(8) 0.7848(9) 0.112(4) Uiso 1.000000 R .
C11 C 0.9534(14) 0.4060(12) 0.3529(6) 0.101(3) Uani 1.000000 . U
H11a H 0.995(10) 0.3368(13) 0.323(2) 0.152(5) Uiso 1.000000 GR .
H11b H 0.877(3) 0.446(7) 0.322(2) 0.152(5) Uiso 1.000000 GR .
H11c H 1.046(7) 0.453(6) 0.3560(6) 0.152(5) Uiso 1.000000 GR .
C10 C 0.9681(12) 0.2955(16) 0.6569(6) 0.138(6) Uani 1.000000 . U
H10a H 0.892(2) 0.273(11) 0.709(3) 0.207(9) Uiso 1.000000 GR .
H10b H 1.048(11) 0.234(7) 0.638(3) 0.207(9) Uiso 1.000000 GR .
H10c H 1.026(13) 0.362(3) 0.668(6) 0.207(9) Uiso 1.000000 GR .
C6 C 0.9507(11) 0.3584(11) 0.5068(5) 0.095(3) Uani 1.000000 . U
H6 H 1.0658(11) 0.3697(11) 0.4962(5) 0.114(3) Uiso 1.000000 R .
C3S' C 1.044(3) -0.0720(19) 0.5542(13) 0.164(7) Uani 1.000000 D U
H3S' H 1.050(3) -0.1139(19) 0.6041(13) 0.197(8) Uiso 1.000000 R .
C2S' C 1.150(3) 0.007(2) 0.5294(16) 0.176(8) Uani 1.000000 D U
H2S' H 1.261(3) 0.006(2) 0.5372(16) 0.211(9) Uiso 1.000000 R .
C1S' C 1.073(5) 0.094(3) 0.489(2) 0.276(14) Uani 1.000000 . U
H1S' H 1.104(5) 0.169(3) 0.493(2) 0.331(17) Uiso 1.000000 R .

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Au1 0.00000025(19) -0.00000038(6) 0.00000013(4) 0.00000003(4) 0.000000004(18)
0.00000003(2) -0.00000039(5) 0.000000017(18) -0.000000007(12) -0.000000053(16)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Au1 0.00000003(3) -0.000000042(8) 0.000000020(6) -0.000000049(4)
-0.0000000054(18) -0.000000065(2) -0.000000011(3) 0.0000000068(11)
0.0000000059(8) 0.0000000149(12) 0.000000011(6) 0.0000000131(16)
-0.0000000301(8) -0.0000000091(7) -0.0000000187(13)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.017(5) . ?
Au1 C22 2.036(6) . ?
N2 C1 1.333(6) . ?
N2 C3 1.478(7) . ?
N2 C13 1.439(6) . ?
N1 C1 1.347(6) . ?
N1 C2 1.477(8) . ?
N1 C4 1.424(7) . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C3 C2 1.525(9) . ?
C13 C18 1.397(7) . ?
C13 C14 1.386(8) . ?
C16 C17 1.369(8) . ?
C16 C20 1.513(7) . ?
C16 C15 1.402(8) . ?
C18 C17 1.401(7) . ?
C18 C21 1.504(8) . ?
C17 H17 0.9500 . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C14 C15 1.391(8) . ?
C14 C19 1.507(8) . ?
C9 C4 1.405(8) . ?
C9 C8 1.393(9) . ?
C9 C12 1.476(9) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C4 C5 1.362(10) . ?
C22 C26 1.406(11) . ?
C22 C23 1.384(10) . ?
C15 H15 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.372(11) . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
N3 C25 1.330(15) . ?
N3 C24 1.318(16) . ?
C26 H26 0.9500 . ?
C26 C25 1.399(10) . ?
C25 H25 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.417(12) . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C5S H5S 0.9500 . ?
C5S C4S 1.369(14) . ?
C5S C6S 1.401(15) . ?
C24 H24 0.9500 . ?
C7 C11 1.517(11) . ?
C7 C6 1.396(12) . ?
C3S H3S 0.9500 . ?
C3S C2S 1.367(18) . ?
C3S C4S 1.420(14) . ?
C5 C10 1.524(11) . ?
C5 C6 1.404(11) . ?
C2S H2S 0.9500 . ?
C2S C1S 1.376(17) . ?
C4S H4S 0.9500 . ?
C6S H6S 0.9500 . ?
C6S C1S 1.353(14) . ?
C1S H1S 0.9500 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C6 H6 0.9500 . ?
C3S' H3S' 0.9500 . ?
C3S' C2S' 1.322(16) . ?
C3S' C1S' 1.34(3) 2_756 ?
C2S' H2S' 0.9500 . ?
C2S' C1S' 1.42(4) . ?
C1S' H1S' 0.9500 . ?

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
C22 Au1 C1 177.0(2) . . ?
C3 N2 C1 113.5(4) . . ?
C13 N2 C1 124.7(4) . . ?
C13 N2 C3 121.8(4) . . ?
C2 N1 C1 112.9(5) . . ?
C4 N1 C1 125.1(5) . . ?
C4 N1 C2 121.9(5) . . ?
N2 C1 Au1 125.6(4) . . ?
N1 C1 Au1 126.3(4) . . ?
N1 C1 N2 108.1(4) . . ?
H3a C3 N2 111.3(3) . . ?
H3b C3 N2 111.3(3) . . ?
H3b C3 H3a 109.2 . . ?
C2 C3 N2 102.3(5) . . ?
C2 C3 H3a 111.3(4) . . ?
C2 C3 H3b 111.3(4) . . ?
C18 C13 N2 119.4(5) . . ?
C14 C13 N2 118.6(5) . . ?
C14 C13 C18 122.0(5) . . ?
C20 C16 C17 121.0(5) . . ?
C15 C16 C17 118.7(5) . . ?
C15 C16 C20 120.3(5) . . ?
C17 C18 C13 117.2(5) . . ?
C21 C18 C13 121.7(5) . . ?
C21 C18 C17 121.1(5) . . ?
C18 C17 C16 122.4(5) . . ?
H17 C17 C16 118.8(3) . . ?
H17 C17 C18 118.8(3) . . ?
H21a C21 C18 109.5 . . ?
H21b C21 C18 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C18 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H20a C20 C16 109.5 . . ?
H20b C20 C16 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C16 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
C15 C14 C13 118.7(5) . . ?
C19 C14 C13 120.2(5) . . ?
C19 C14 C15 121.1(5) . . ?
C8 C9 C4 118.0(6) . . ?
C12 C9 C4 120.6(5) . . ?
C12 C9 C8 121.4(6) . . ?
C3 C2 N1 102.5(5) . . ?
H2a C2 N1 111.3(3) . . ?
H2a C2 C3 111.3(4) . . ?
H2b C2 N1 111.3(4) . . ?
H2b C2 C3 111.3(4) . . ?
H2b C2 H2a 109.2 . . ?
C9 C4 N1 119.8(5) . . ?
C5 C4 N1 118.6(6) . . ?
C5 C4 C9 121.5(6) . . ?
C26 C22 Au1 121.3(5) . . ?
C23 C22 Au1 124.6(6) . . ?
C23 C22 C26 114.0(6) . . ?
C14 C15 C16 120.9(5) . . ?
H15 C15 C16 119.6(3) . . ?
H15 C15 C14 119.6(3) . . ?
H8 C8 C9 119.0(4) . . ?
C7 C8 C9 122.0(6) . . ?
C7 C8 H8 119.0(4) . . ?
H12a C12 C9 109.5 . . ?
H12b C12 C9 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C9 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
C24 N3 C25 115.2(8) . . ?
H26 C26 C22 118.9(4) . . ?
C25 C26 C22 122.2(9) . . ?
C25 C26 H26 118.9(7) . . ?
C26 C25 N3 123.1(11) . . ?
H25 C25 N3 118.5(6) . . ?
H25 C25 C26 118.5(7) . . ?
H23 C23 C22 120.2(5) . . ?
C24 C23 C22 119.5(10) . . ?
C24 C23 H23 120.2(7) . . ?
H19a C19 C14 109.5 . . ?
H19b C19 C14 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C14 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
C4S C5S H5S 119.9(6) . . ?
C6S C5S H5S 119.9(6) . . ?
C6S C5S C4S 120.2(9) . . ?
C23 C24 N3 125.9(10) . . ?
H24 C24 N3 117.1(5) . . ?
H24 C24 C23 117.1(7) . . ?
C11 C7 C8 121.1(8) . . ?
C6 C7 C8 118.4(7) . . ?
C6 C7 C11 120.4(8) . . ?
C2S C3S H3S 120.7(7) . . ?
C4S C3S H3S 120.7(7) . . ?
C4S C3S C2S 118.6(11) . . ?
C10 C5 C4 120.3(7) . . ?
C6 C5 C4 118.9(7) . . ?
C6 C5 C10 120.9(8) . . ?
H2S C2S C3S 118.8(7) . . ?
C1S C2S C3S 122.3(10) . . ?
C1S C2S H2S 118.8(7) . . ?
C3S C4S C5S 119.0(11) . . ?
H4S C4S C5S 120.5(6) . . ?
H4S C4S C3S 120.5(7) . . ?
H6S C6S C5S 119.5(6) . . ?
C1S C6S C5S 120.9(11) . . ?
C1S C6S H6S 119.5(8) . . ?
C6S C1S C2S 118.9(12) . . ?
H1S C1S C2S 120.6(7) . . ?
H1S C1S C6S 120.6(8) . . ?
H11a C11 C7 109.5 . . ?
H11b C11 C7 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C7 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H10a C10 C5 109.5 . . ?
H10b C10 C5 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C5 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
C5 C6 C7 121.0(8) . . ?
H6 C6 C7 119.5(5) . . ?
H6 C6 C5 119.5(5) . . ?
C2S' C3S' H3S' 119.2(16) . . ?
C1S' C3S' H3S' 119(2) 2_756 . ?
C1S' C3S' C2S' 122(2) 2_756 . ?
H2S' C2S' C3S' 125.5(16) . . ?
C1S' C2S' C3S' 109(3) . . ?
C1S' C2S' H2S' 125(2) . . ?
C2S' C1S' C3S' 121(3) . 2_756 ?
H1S' C1S' C3S' 120(2) . 2_756 ?
H1S' C1S' C2S' 120(2) . . ?

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 C1 N2 C3 178.9(5) . . . . ?
Au1 C1 N2 C13 0.9(5) . . . . ?
Au1 C1 N1 C2 -173.2(5) . . . . ?
Au1 C1 N1 C4 3.3(6) . . . . ?
Au1 C22 C26 C25 -175.8(6) . . . . ?
Au1 C22 C23 C24 174.2(7) . . . . ?
N2 C1 N1 C2 4.3(6) . . . . ?
N2 C1 N1 C4 -179.2(4) . . . . ?
N2 C3 C2 N1 7.6(5) . . . . ?
N2 C13 C18 C17 -176.8(5) . . . . ?
N2 C13 C18 C21 3.8(6) . . . . ?
N2 C13 C14 C15 176.3(5) . . . . ?
N2 C13 C14 C19 -4.9(6) . . . . ?
N1 C4 C9 C8 -177.2(6) . . . . ?
N1 C4 C9 C12 2.8(8) . . . . ?
N1 C4 C5 C10 -0.7(10) . . . . ?
N1 C4 C5 C6 179.0(9) . . . . ?
C13 C18 C17 C16 0.8(6) . . . . ?
C13 C14 C15 C16 0.2(7) . . . . ?
C16 C17 C18 C21 -179.7(6) . . . . ?
C16 C15 C14 C19 -178.6(6) . . . . ?
C9 C4 C5 C10 -179.3(10) . . . . ?
C9 C4 C5 C6 0.4(9) . . . . ?
C9 C8 C7 C11 176.1(10) . . . . ?
C9 C8 C7 C6 -2.0(10) . . . . ?
C4 C5 C6 C7 -3.0(13) . . . . ?
C22 C26 C25 N3 0.2(8) . . . . ?
C22 C23 C24 N3 3.2(9) . . . . ?
C8 C7 C6 C5 3.8(13) . . . . ?
C5S C4S C3S C2S -0.7(11) . . . . ?
C5S C6S C1S C2S 2.3(10) . . . . ?
C7 C6 C5 C10 176.7(13) . . . . ?
C3S C2S C1S C6S -2.1(10) . . . . ?
C3S' C2S' C1S' C3S' -32(2) . . . 2_756 ?
C3S' C1S' C2S' C3S' -32(3) 2_756 . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.864
_oxdiff_exptl_absorpt_empirical_full_min 0.300
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C3S' C2S' 1 1.3500 0.0200 0.0284

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C9 0.1000
C9 0.0100
C9 0.1000
C4 0.0100
C4 0.1000
C4 0.1000
C8 0.0100
C8 0.1000
C8 0.1000
C12 0.1000
C12 0.1000
C5S 0.1000
C7 0.1000
C7 0.1000
C7 0.0100
C3S 0.1000
C5 0.1000
C5 0.0100
C5 0.1000
C2S 0.1000
C4S 0.1000
C6S 0.1000
C1S 0.1000
C11 0.1000
C11 0.0100
C10 0.1000
C10 0.1000
C6 0.0100
C6 0.1000
C6 0.1000
C3S' 0.0100
C2S' 0.0100
C1S' 0.0100

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C9 C4 0.0400
C9 C8 0.0400
C9 C12 0.0400
C4 C5 0.0400
C8 C7 0.0400
C5S C4S 0.0400
C5S C6S 0.0400
C7 C11 0.0400
C7 C6 0.0400
C3S C2S 0.0400
C3S C4S 0.0400
C5 C10 0.0400
C5 C6 0.0400
C2S C1S 0.0400
C6S C1S 0.0400

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

data_1Mes_123K
_database_code_depnum_ccdc_archive 'CCDC 2219091'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_chemical_formula_moiety         'C30 H37 Au N2'
_chemical_formula_sum            'C30 H37 Au N2'
_chemical_formula_weight         622.608
_chemical_oxdiff_formula         'Au N C H'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -4.01093 7.72880 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.7863(1)
_cell_length_b                   15.7956(1)
_cell_length_c                   14.4268(1)
_cell_angle_alpha                90
_cell_angle_beta                 94.919(1)
_cell_angle_gamma                90
_cell_volume                     2675.97(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25225
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.2100
_cell_measurement_theta_min      3.7380
_exptl_absorpt_coefficient_mu    10.457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
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_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             1228.109
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.9998
_diffrn_reflns_Laue_measured_fraction_max 0.9813
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38232
_diffrn_reflns_point_group_measured_fraction_full 0.9998
_diffrn_reflns_point_group_measured_fraction_max 0.9813
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.38
_diffrn_reflns_theta_min         3.76
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9813
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00 121.00   0.50    0.05    --   49.16  77.00 -30.00  160
  2  ω     90.00 166.00   0.50    0.19    --  102.75  57.00-120.00  152
  3  ω     96.00 174.00   0.50    0.19    --  102.75  57.00 -30.00  156
  4  ω     91.00 174.00   0.50    0.19    --  102.75  57.00  60.00  166
  5  ω     91.00 173.00   0.50    0.19    --  102.75  57.00 150.00  164
  6  ω     75.00 121.00   0.50    0.05    --   49.16 136.00 -34.00   92
  7  ω     96.00 124.00   0.50    0.19    --  102.75 136.00 -34.00   56
  8  ω    122.00 147.00   0.50    0.19    --  102.75 132.00 148.00   50
  9  ω     81.00 121.00   0.50    0.05    --   49.16 132.00 148.00   80
 10  ω     34.00  97.00   0.50    0.19    --  102.75 -99.00-120.00  126
 11  ω     33.00  58.00   0.50    0.19    --  102.75-125.00-150.00   50
 12  ω     75.00 103.00   0.50    0.19    --  102.75-136.00 -98.00   56
 13  ω     67.00 109.00   0.50    0.19    --  102.75-125.00-150.00   84
 14  ω     55.00 100.00   0.50    0.05    --   49.16-136.00 -98.00   90
 15  ω     63.00 106.00   0.50    0.19    --  102.75 -99.00 -90.00   86
 16  ω     79.00 106.00   0.50    0.19    --  102.75 -99.00 -60.00   54
 17  ω     50.00  93.00   0.50    0.05    --   49.16-132.00  78.00   86
 18  ω     50.00  75.00   0.50    0.19    --  102.75-132.00  78.00   50
 19  ω     63.00 106.00   0.50    0.19    --  102.75 -99.00  90.00   86
 20  ω     35.00 104.00   0.50    0.19    --  102.75 -99.00  60.00  138
 21  ω     33.00  61.00   0.50    0.19    --  102.75 -57.00 -90.00   56
 22  ω     36.00  61.00   0.50    0.19    --  102.75 -57.00-120.00   50
 23  ω     31.00  69.00   0.50    0.19    --  102.75 -57.00-150.00   76
 24  ω     31.00  68.00   0.50    0.19    --  102.75 -57.00  60.00   74
 25  ω    -21.00  18.00   0.50    0.05    --   49.16 -19.00   0.00   78
 26  ω    -23.00  16.00   0.50    0.05    --   49.16 -19.00  60.00   78
 27  ω    -18.00  18.00   0.50    0.05    --   49.16 -19.00-180.00   72
 28  ω     -9.00  18.00   0.50    0.05    --  -49.16  19.00   0.00   54
 29  ω    -10.00  24.00   0.50    0.05    --  -49.16  19.00 -30.00   68
 30  ω    -10.00  20.00   0.50    0.05    --  -49.16  19.00 -60.00   60
 31  ω    -69.00 -39.00   0.50    0.19    -- -102.00 125.00 -90.00   60
 32  ω   -120.00 -35.00   0.50    0.19    -- -102.00 136.00 -34.00  170
 33  ω   -111.00 -86.00   0.50    0.19    -- -102.00 125.00 -90.00   50
 34  ω    -85.00 -60.00   0.50    0.05    --  -49.16 136.00 -34.00   50
 35  ω   -101.00 -34.00   0.50    0.19    -- -102.00 125.00  90.00  134
 36  ω    -95.00 -70.00   0.50    0.19    -- -102.00 132.00 148.00   50
 37  ω    -82.00 -57.00   0.50    0.05    --  -49.16 132.00 148.00   50
 38  ω    -55.00 -30.00   0.50    0.19    -- -102.00  57.00  90.00   50
 39  ω    -65.00 -40.00   0.50    0.19    -- -102.00  57.00   0.00   50
 40  ω    -65.00 -40.00   0.50    0.19    -- -102.00  57.00 -30.00   50
 41  ω    -58.00 -32.00   0.50    0.19    -- -102.00  57.00-180.00   52
 42  ω   -160.00-135.00   0.50    0.19    -- -102.00-125.00   0.00   50
 43  ω   -134.00-101.00   0.50    0.19    -- -102.00-132.00  78.00   66
 44  ω    -98.00 -72.00   0.50    0.19    -- -102.00-132.00  78.00   52
 45  ω   -105.00 -71.00   0.50    0.05    --  -49.16-132.00  78.00   68
 46  ω   -120.00 -77.00   0.50    0.19    -- -102.00-125.00   0.00   86
 47  ω   -118.00 -93.00   0.50    0.05    --  -49.16-136.00 -98.00   50
 48  ω   -145.00-120.00   0.50    0.19    -- -102.00-136.00 -98.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0920262000
_diffrn_orient_matrix_UB_12      -0.0390546000
_diffrn_orient_matrix_UB_13      -0.0694765000
_diffrn_orient_matrix_UB_21      -0.0388705000
_diffrn_orient_matrix_UB_22      0.0893490000
_diffrn_orient_matrix_UB_23      -0.0315368000
_diffrn_orient_matrix_UB_31      0.0851685000
_diffrn_orient_matrix_UB_32      -0.0013193000
_diffrn_orient_matrix_UB_33      -0.0751979000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5017
_reflns_number_total             5499
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.9055
_refine_diff_density_min         -1.0310
_refine_diff_density_rms         0.1166
_refine_ls_d_res_high            0.7932
_refine_ls_d_res_low             11.7429
_refine_ls_goodness_of_fit_ref   1.0310
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.0310
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+5.7906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0686
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C2(H2a,H2b)
1.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C24(H24), C26(H26), C17(H17), C6(H6), C15(H15)
1.c Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c), C19(H19a,H19b,H19c), C11(H11a,H11b,H11c), C21(H21a,H21b,
 H21c), C28(H28a,H28b,H28c), C12(H12a,H12b,H12c), C29(H29a,H29b,H29c), C10(H10a,
 H10b,H10c), C20(H20a,H20b,H20c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Au1 Au 0.690534(11) 0.625836(9) 0.703298(8) 0.02317(6) Uani 1.000000 .
N2 N 0.5713(3) 0.71779(19) 0.5385(2) 0.0275(6) Uani 1.000000 .
N1 N 0.7402(3) 0.76933(19) 0.5762(2) 0.0283(6) Uani 1.000000 .
C22 C 0.7160(3) 0.5448(2) 0.8143(2) 0.0272(7) Uani 1.000000 .
C1 C 0.6650(3) 0.7100(2) 0.5966(2) 0.0242(7) Uani 1.000000 .
C13 C 0.4689(3) 0.6693(2) 0.5425(2) 0.0270(7) Uani 1.000000 .
C7 C 1.0509(3) 0.8217(2) 0.7340(3) 0.0312(8) Uani 1.000000 .
C4 C 0.8453(3) 0.7863(2) 0.6296(2) 0.0264(7) Uani 1.000000 .
C27 C 0.6240(3) 0.5101(2) 0.8570(2) 0.0295(8) Uani 1.000000 .
C3 C 0.5805(3) 0.7872(2) 0.4708(3) 0.0329(8) Uani 1.000000 .
H3a H 0.5783(3) 0.7656(2) 0.4077(3) 0.0395(10) Uiso 1.000000 R
H3b H 0.5197(3) 0.8282(2) 0.4746(3) 0.0395(10) Uiso 1.000000 R
C14 C 0.4002(3) 0.6838(3) 0.6157(3) 0.0346(8) Uani 1.000000 .
C18 C 0.4390(4) 0.6102(2) 0.4736(3) 0.0332(8) Uani 1.000000 .
C23 C 0.8270(3) 0.5232(2) 0.8501(3) 0.0327(8) Uani 1.000000 .
C8 C 0.9479(3) 0.8461(3) 0.7637(3) 0.0330(8) Uani 1.000000 .
H8 H 0.9478(3) 0.8746(3) 0.8201(3) 0.0396(9) Uiso 1.000000 R
C9 C 0.8443(3) 0.8301(3) 0.7136(3) 0.0324(8) Uani 1.000000 .
C24 C 0.8437(4) 0.4689(3) 0.9266(3) 0.0409(9) Uani 1.000000 .
H24 H 0.9176(4) 0.4557(3) 0.9499(3) 0.0491(11) Uiso 1.000000 R
C30 C 0.5025(3) 0.5310(3) 0.8246(3) 0.0360(8) Uani 1.000000 .
H30a H 0.4954(7) 0.5909(4) 0.814(2) 0.0540(13) Uiso 1.000000 GR
H30b H 0.4810(9) 0.5014(16) 0.7677(12) 0.0540(13) Uiso 1.000000 GR
H30c H 0.4537(5) 0.5142(18) 0.8712(10) 0.0540(13) Uiso 1.000000 GR
C26 C 0.6436(4) 0.4562(3) 0.9336(3) 0.0387(9) Uani 1.000000 .
H26 H 0.5817(4) 0.4346(3) 0.9618(3) 0.0465(11) Uiso 1.000000 R
C17 C 0.3367(4) 0.5660(3) 0.4777(3) 0.0447(11) Uani 1.000000 .
H17 H 0.3143(4) 0.5273(3) 0.4310(3) 0.0537(13) Uiso 1.000000 R
C19 C 0.4314(4) 0.7489(3) 0.6902(3) 0.0441(10) Uani 1.000000 .
H19a H 0.5020(16) 0.7332(12) 0.7239(16) 0.0662(15) Uiso 1.000000 GR
H19b H 0.440(3) 0.8033(5) 0.6618(4) 0.0662(15) Uiso 1.000000 GR
H19c H 0.3726(15) 0.7515(16) 0.7321(14) 0.0662(15) Uiso 1.000000 GR
C6 C 1.0485(4) 0.7803(3) 0.6486(3) 0.0402(9) Uani 1.000000 .
H6 H 1.1170(4) 0.7639(3) 0.6265(3) 0.0482(11) Uiso 1.000000 R
C5 C 0.9473(4) 0.7624(3) 0.5953(3) 0.0368(9) Uani 1.000000 .
C15 C 0.3012(4) 0.6364(3) 0.6180(3) 0.0440(10) Uani 1.000000 .
H15 H 0.2560(4) 0.6441(3) 0.6671(3) 0.0528(13) Uiso 1.000000 R
C25 C 0.7527(4) 0.4342(3) 0.9687(3) 0.0425(10) Uani 1.000000 .
C11 C 1.1607(3) 0.8399(3) 0.7906(3) 0.0418(10) Uani 1.000000 .
H11a H 1.1469(6) 0.8778(17) 0.8403(14) 0.0627(14) Uiso 1.000000 GR
H11b H 1.1923(15) 0.7880(4) 0.816(2) 0.0627(14) Uiso 1.000000 GR
H11c H 1.2133(11) 0.865(2) 0.7517(6) 0.0627(14) Uiso 1.000000 GR
C16 C 0.2679(4) 0.5784(3) 0.5497(4) 0.0486(12) Uani 1.000000 .
C2 C 0.6950(4) 0.8258(3) 0.5007(4) 0.0539(13) Uani 1.000000 .
H2a H 0.6869(4) 0.8832(3) 0.5230(4) 0.0647(16) Uiso 1.000000 R
H2b H 0.7439(4) 0.8261(3) 0.4499(4) 0.0647(16) Uiso 1.000000 R
C21 C 0.5127(4) 0.5925(3) 0.3960(3) 0.0444(10) Uani 1.000000 .
H21a H 0.493(2) 0.6303(16) 0.3451(10) 0.0667(16) Uiso 1.000000 GR
H21b H 0.5912(5) 0.601(2) 0.4177(8) 0.0667(16) Uiso 1.000000 GR
H21c H 0.502(2) 0.5350(8) 0.3755(18) 0.0667(16) Uiso 1.000000 GR
C28 C 0.9295(4) 0.5577(3) 0.8064(3) 0.0458(10) Uani 1.000000 .
H28a H 0.9235(16) 0.544(2) 0.7413(6) 0.0687(15) Uiso 1.000000 GR
H28b H 0.9324(19) 0.6181(4) 0.814(2) 0.0687(15) Uiso 1.000000 GR
H28c H 0.9975(4) 0.5330(19) 0.8362(18) 0.0687(15) Uiso 1.000000 GR
C12 C 0.7343(4) 0.8558(4) 0.7520(4) 0.0573(14) Uani 1.000000 .
H12a H 0.6835(15) 0.879(3) 0.7030(8) 0.086(2) Uiso 1.000000 GR
H12b H 0.6996(19) 0.8071(7) 0.778(3) 0.086(2) Uiso 1.000000 GR
H12c H 0.7497(6) 0.898(2) 0.800(2) 0.086(2) Uiso 1.000000 GR
C29 C 0.7717(6) 0.3729(3) 1.0498(4) 0.0624(15) Uani 1.000000 .
H29a H 0.727(3) 0.3229(13) 1.0371(14) 0.094(2) Uiso 1.000000 GR
H29b H 0.8508(9) 0.358(2) 1.058(2) 0.094(2) Uiso 1.000000 GR
H29c H 0.750(4) 0.3993(11) 1.1054(7) 0.094(2) Uiso 1.000000 GR
C10 C 0.9489(5) 0.7195(4) 0.5015(4) 0.0632(15) Uani 1.000000 .
H10a H 0.902(3) 0.6697(17) 0.5002(12) 0.095(2) Uiso 1.000000 GR
H10b H 0.920(4) 0.7577(11) 0.4534(5) 0.095(2) Uiso 1.000000 GR
H10c H 1.0256(7) 0.704(3) 0.4915(14) 0.095(2) Uiso 1.000000 GR
C20 C 0.1573(5) 0.5290(4) 0.5517(5) 0.081(2) Uani 1.000000 .
H20a H 0.1048(18) 0.547(3) 0.501(2) 0.122(3) Uiso 1.000000 GR
H20b H 0.1725(9) 0.4695(5) 0.546(4) 0.122(3) Uiso 1.000000 GR
H20c H 0.125(2) 0.540(3) 0.6093(18) 0.122(3) Uiso 1.000000 GR


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 C22 2.052(3) . ?
Au1 C1 2.037(3) . ?
N2 C1 1.334(5) . ?
N2 C13 1.435(5) . ?
N2 C3 1.479(4) . ?
N1 C1 1.340(4) . ?
N1 C4 1.427(5) . ?
N1 C2 1.471(5) . ?
C22 C27 1.403(5) . ?
C22 C23 1.407(5) . ?
C13 C14 1.403(5) . ?
C13 C18 1.387(5) . ?
C7 C8 1.376(5) . ?
C7 C6 1.393(6) . ?
C7 C11 1.497(5) . ?
C4 C9 1.397(5) . ?
C4 C5 1.391(5) . ?
C27 C30 1.504(6) . ?
C27 C26 1.399(5) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C3 C2 1.510(6) . ?
C14 C19 1.510(6) . ?
C14 C15 1.389(6) . ?
C18 C17 1.400(6) . ?
C18 C21 1.501(6) . ?
C23 C24 1.397(5) . ?
C23 C28 1.511(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(6) . ?
C9 C12 1.509(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(7) . ?
C30 H30a 0.9600 . ?
C30 H30b 0.9600 . ?
C30 H30c 0.9600 . ?
C26 H26 0.9300 . ?
C26 C25 1.386(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.385(7) . ?
C19 H19a 0.9600 . ?
C19 H19b 0.9600 . ?
C19 H19c 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.392(6) . ?
C5 C10 1.516(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(7) . ?
C25 C29 1.521(6) . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
C16 C20 1.522(6) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C21 H21a 0.9600 . ?
C21 H21b 0.9600 . ?
C21 H21c 0.9600 . ?
C28 H28a 0.9600 . ?
C28 H28b 0.9600 . ?
C28 H28c 0.9600 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C29 H29a 0.9600 . ?
C29 H29b 0.9600 . ?
C29 H29c 0.9600 . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?

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 C22 177.83(13) . . ?
C13 N2 C1 125.4(3) . . ?
C3 N2 C1 112.3(3) . . ?
C3 N2 C13 122.1(3) . . ?
C4 N1 C1 124.9(3) . . ?
C2 N1 C1 112.5(3) . . ?
C2 N1 C4 121.9(3) . . ?
C27 C22 Au1 121.3(3) . . ?
C23 C22 Au1 120.5(3) . . ?
C23 C22 C27 118.2(3) . . ?
N2 C1 Au1 126.6(3) . . ?
N1 C1 Au1 124.4(3) . . ?
N1 C1 N2 108.9(3) . . ?
C14 C13 N2 119.0(3) . . ?
C18 C13 N2 119.5(3) . . ?
C18 C13 C14 121.5(4) . . ?
C6 C7 C8 117.1(4) . . ?
C11 C7 C8 121.4(4) . . ?
C11 C7 C6 121.5(4) . . ?
C9 C4 N1 119.4(3) . . ?
C5 C4 N1 119.6(3) . . ?
C5 C4 C9 120.9(3) . . ?
C30 C27 C22 121.9(3) . . ?
C26 C27 C22 120.2(4) . . ?
C26 C27 C30 117.8(3) . . ?
H3a C3 N2 111.2(2) . . ?
H3b C3 N2 111.2(2) . . ?
H3b C3 H3a 109.1 . . ?
C2 C3 N2 103.0(3) . . ?
C2 C3 H3a 111.2(3) . . ?
C2 C3 H3b 111.2(3) . . ?
C19 C14 C13 121.7(4) . . ?
C15 C14 C13 118.1(4) . . ?
C15 C14 C19 120.2(4) . . ?
C17 C18 C13 118.1(4) . . ?
C21 C18 C13 122.2(4) . . ?
C21 C18 C17 119.7(4) . . ?
C24 C23 C22 120.2(4) . . ?
C28 C23 C22 120.7(3) . . ?
C28 C23 C24 119.2(4) . . ?
H8 C8 C7 118.4(2) . . ?
C9 C8 C7 123.1(4) . . ?
C9 C8 H8 118.4(2) . . ?
C8 C9 C4 118.0(3) . . ?
C12 C9 C4 121.6(4) . . ?
C12 C9 C8 120.3(4) . . ?
H24 C24 C23 119.2(3) . . ?
C25 C24 C23 121.7(4) . . ?
C25 C24 H24 119.2(2) . . ?
H30a C30 C27 109.5 . . ?
H30b C30 C27 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C27 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
H26 C26 C27 119.1(3) . . ?
C25 C26 C27 121.8(4) . . ?
C25 C26 H26 119.1(2) . . ?
H17 C17 C18 119.2(3) . . ?
C16 C17 C18 121.6(4) . . ?
C16 C17 H17 119.2(3) . . ?
H19a C19 C14 109.5 . . ?
H19b C19 C14 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C14 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H6 C6 C7 118.8(2) . . ?
C5 C6 C7 122.3(4) . . ?
C5 C6 H6 118.8(2) . . ?
C6 C5 C4 118.4(4) . . ?
C10 C5 C4 121.0(4) . . ?
C10 C5 C6 120.6(4) . . ?
H15 C15 C14 119.0(3) . . ?
C16 C15 C14 122.0(4) . . ?
C16 C15 H15 119.0(3) . . ?
C26 C25 C24 117.9(4) . . ?
C29 C25 C24 121.3(5) . . ?
C29 C25 C26 120.8(5) . . ?
H11a C11 C7 109.5 . . ?
H11b C11 C7 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C7 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
C15 C16 C17 118.8(4) . . ?
C20 C16 C17 119.9(5) . . ?
C20 C16 C15 121.3(5) . . ?
C3 C2 N1 103.0(3) . . ?
H2a C2 N1 111.2(3) . . ?
H2a C2 C3 111.2(3) . . ?
H2b C2 N1 111.2(3) . . ?
H2b C2 C3 111.2(3) . . ?
H2b C2 H2a 109.1 . . ?
H21a C21 C18 109.5 . . ?
H21b C21 C18 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C18 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H28a C28 C23 109.5 . . ?
H28b C28 C23 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C23 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H12a C12 C9 109.5 . . ?
H12b C12 C9 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C9 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H29a C29 C25 109.5 . . ?
H29b C29 C25 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C25 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H10a C10 C5 109.5 . . ?
H10b C10 C5 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C5 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H20a C20 C16 109.5 . . ?
H20b C20 C16 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C16 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?

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 C22 C27 C30 -0.7(3) . . . . ?
Au1 C22 C27 C26 -178.8(3) . . . . ?
Au1 C22 C23 C24 179.1(3) . . . . ?
Au1 C22 C23 C28 -1.3(4) . . . . ?
Au1 C1 N2 C13 2.0(4) . . . . ?
Au1 C1 N2 C3 178.3(3) . . . . ?
Au1 C1 N1 C4 -4.6(4) . . . . ?
Au1 C1 N1 C2 -175.0(4) . . . . ?
N2 C1 N1 C4 173.1(3) . . . . ?
N2 C1 N1 C2 2.7(4) . . . . ?
N2 C13 C14 C19 -0.2(4) . . . . ?
N2 C13 C14 C15 179.7(3) . . . . ?
N2 C13 C18 C17 -177.8(3) . . . . ?
N2 C13 C18 C21 2.3(4) . . . . ?
N2 C3 C2 N1 4.5(3) . . . . ?
N1 C4 C9 C8 -179.6(3) . . . . ?
N1 C4 C9 C12 3.4(4) . . . . ?
N1 C4 C5 C6 179.6(4) . . . . ?
N1 C4 C5 C10 0.7(5) . . . . ?
C22 C27 C26 C25 -1.2(4) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C13 C14 C15 C16 -2.0(4) . . . . ?
C13 C18 C17 C16 -1.9(4) . . . . ?
C7 C8 C9 C4 0.8(5) . . . . ?
C7 C8 C9 C12 177.8(4) . . . . ?
C7 C6 C5 C4 -0.7(5) . . . . ?
C7 C6 C5 C10 178.2(5) . . . . ?
C27 C26 C25 C24 1.5(5) . . . . ?
C27 C26 C25 C29 -177.7(4) . . . . ?
C14 C15 C16 C17 1.3(5) . . . . ?
C14 C15 C16 C20 -178.0(4) . . . . ?
C18 C17 C16 C15 0.7(5) . . . . ?
C18 C17 C16 C20 -180.0(4) . . . . ?
C23 C24 C25 C26 -1.2(5) . . . . ?
C23 C24 C25 C29 177.9(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.653
_oxdiff_exptl_absorpt_empirical_full_min 0.634
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Py-14-FIB_123K
_database_code_depnum_ccdc_archive 'CCDC 2219113'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_chemical_formula_moiety         'C32 H30 Au F4 I2 N3'
_chemical_formula_sum            'C32 H30 Au F4 I2 N3'
_chemical_formula_weight         983.384
_chemical_oxdiff_formula         'Au I F N C H'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -4.01093 7.72880 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   16.69467(19)
_cell_length_b                   12.23706(11)
_cell_length_c                   16.78001(16)
_cell_angle_alpha                90
_cell_angle_beta                 104.2251(11)
_cell_angle_gamma                90
_cell_volume                     3322.94(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24476
_cell_measurement_temperature    123
_cell_measurement_theta_max      75.5960
_cell_measurement_theta_min      2.7440
_exptl_absorpt_coefficient_mu    23.319
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_description       prism
_exptl_crystal_F_000             1847.703
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9835
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27298
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9835
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.15
_diffrn_reflns_theta_min         4.53
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9835
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00   4.00   0.50    0.07    --  -49.03  49.00 146.00   52
  2  ω   -101.00 -75.00   0.50    0.07    --  -49.03 -49.00  -0.00   52
  3  ω    -21.00  57.00   0.50    0.07    --   49.03 -49.00  -0.00  156
  4  ω     39.00 120.00   0.50    0.07    --   49.03  49.00 146.00  162
  5  ω   -133.00 -92.00   0.50    0.22    -- -102.00 -49.00  -0.00   82
  6  ω     93.00 146.00   0.50    0.22    --  102.75  49.00 146.00  106
  7  ω     31.00  57.00   0.50    0.22    --  102.75 -49.00  -0.00   52
  8  ω    -14.00  21.00   0.50    0.07    --  -49.03  19.00-120.00   70
  9  ω    -13.00  24.00   0.50    0.07    --  -49.03  19.00 -60.00   74
 10  ω    -14.00  23.00   0.50    0.07    --  -49.03  19.00 150.00   74
 11  ω   -116.00 -29.00   0.50    0.07    --  -49.03 -77.00 -60.00  174
 12  ω    -94.00 -23.00   0.50    0.07    --  -49.03 125.00-120.00  142
 13  ω     32.00 105.00   0.50    0.07    --   49.03  77.00 -90.00  146
 14  ω    -23.00  14.00   0.50    0.07    --   49.03 -19.00   0.00   74
 15  ω   -122.00 -89.00   0.50    0.22    -- -102.00 -57.00-120.00   66
 16  ω    -63.00 -30.00   0.50    0.22    -- -102.00  57.00 150.00   66
 17  ω   -122.00 -89.00   0.50    0.22    -- -102.00 -57.00-130.77   66
 18  ω   -164.00-138.00   0.50    0.22    -- -102.00 -70.00 -89.42   52
 19  ω   -173.00 -91.00   0.50    0.22    -- -102.00 -53.00-104.59  164
 20  ω    -65.00 -30.00   0.50    0.22    -- -102.00  57.00-120.00   70
 21  ω    -65.00 -32.00   0.50    0.22    -- -102.00  57.00-180.00   66
 22  ω    -65.00 -31.00   0.50    0.22    -- -102.00  57.00  30.00   68
 23  ω   -130.00-104.00   0.50    0.22    -- -102.00 -57.00 -30.00   52
 24  ω   -113.00 -88.00   0.50    0.22    -- -102.00 -62.00-116.32   50
 25  ω   -166.00-133.00   0.50    0.22    -- -102.00 -57.00 -30.00   66
 26  ω   -112.00 -87.00   0.50    0.22    -- -102.00 -63.00-100.48   50
 27  ω   -110.00 -85.00   0.50    0.22    -- -102.00 -70.00-109.70   50
 28  ω    -62.00 -35.00   0.50    0.22    -- -102.00  57.00-150.00   54
 29  ω    -65.00 -40.00   0.50    0.22    -- -102.00  57.00 -60.00   50
 30  ω    -63.00 -38.00   0.50    0.22    -- -102.00  57.00 -30.00   50
 31  ω   -160.00 -90.00   0.50    0.22    -- -102.00 -57.00-150.00  140
 32  ω   -109.00 -84.00   0.50    0.22    -- -102.00 -70.00 -89.42   50
 33  ω   -115.00 -89.00   0.50    0.22    -- -102.00 -57.00  90.00   52
 34  ω   -172.00-135.00   0.50    0.22    -- -102.00 -19.00-150.00   74
 35  ω   -106.00 -81.00   0.50    0.22    -- -102.00 -77.00 -90.00   50
 36  ω   -167.00 -82.00   0.50    0.22    -- -102.00 -76.00 -75.67  170
 37  ω   -107.00 -82.00   0.50    0.22    -- -102.00 -77.00-120.00   50
 38  ω    -63.00 -37.00   0.50    0.22    -- -102.00  57.00 -90.00   52
 39  ω   -174.00-130.00   0.50    0.22    -- -102.00 -57.00  90.00   88
 40  ω   -163.00 -89.00   0.50    0.22    -- -102.00 -57.00 -73.56  148
 41  ω   -106.00 -80.00   0.50    0.22    -- -102.00 -79.00 -63.70   52
 42  ω   -107.00 -82.00   0.50    0.22    -- -102.00 -74.00 -73.97   50
 43  ω   -106.00 -81.00   0.50    0.22    -- -102.00 -77.00 -60.00   50
 44  ω   -112.00 -82.00   0.50    0.22    -- -102.00 -78.00 -41.50   60
 45  ω    -65.00 -30.00   0.50    0.22    -- -102.00  57.00 120.00   70
 46  ω   -120.00 -89.00   0.50    0.22    -- -102.00 -57.00 -60.00   62
 47  ω     95.00 163.00   0.50    0.22    --  102.75  19.00  90.00  136
 48  ω     33.00  69.00   0.50    0.22    --  102.75 -57.00-120.00   72
 49  ω     36.00 119.00   0.50    0.22    --  102.75 -77.00  30.00  166
 50  ω     32.00  68.00   0.50    0.22    --  102.75 -57.00-150.00   72
 51  ω     83.00 109.00   0.50    0.22    --  102.75  77.00-120.00   52
 52  ω     32.00  68.00   0.50    0.22    --  102.75 -57.00 -30.00   72
 53  ω     94.00 163.00   0.50    0.22    --  102.75 125.00 120.00  138
 54  ω     32.00  73.00   0.50    0.22    --  102.75-125.00 -30.00   82
 55  ω     32.00  58.00   0.50    0.22    --  102.75 -57.00 150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0473163000
_diffrn_orient_matrix_UB_12      0.0224813000
_diffrn_orient_matrix_UB_13      -0.0895166000
_diffrn_orient_matrix_UB_21      0.0714741000
_diffrn_orient_matrix_UB_22      0.0730408000
_diffrn_orient_matrix_UB_23      -0.0116231000
_diffrn_orient_matrix_UB_31      0.0415398000
_diffrn_orient_matrix_UB_32      -0.1000107000
_diffrn_orient_matrix_UB_33      -0.0285767000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3336
_reflns_number_total             3404
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.6830
_refine_diff_density_min         -1.4424
_refine_diff_density_rms         0.2014
_refine_ls_d_res_high            0.7940
_refine_ls_d_res_low             9.7606
_refine_ls_goodness_of_fit_ref   1.0498
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    23
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3404
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.0264
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+37.4978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0964
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Au1A(0.5) C12A(0.5) C4(0.5) N2A(0.5)
 Fixed U12: Au1A(0) C12A(0) C4(0) N2A(0)
 Fixed U23: Au1A(0) C12A(0) C4(0) N2A(0)
 Fixed X: Au1A(0) C12A(0) C4(0) N2A(0)
 Fixed Z: Au1A(0.25) C12A(0.25) C4(0.25) N2A(0.25)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Au1A Au 0.0 0.13988(5) 0.25 0.0156(4) Uani 1.000000 2 S T P
I1A I 0.12231(5) 0.20994(7) 0.13412(5) 0.0252(5) Uani 1.000000 1 . . .
C1A C 0.1984(3) 0.2324(4) 0.0532(3) 0.0196(9) Uani 1.000000 1 . U .
C12A C 0.0 0.3041(6) 0.25 0.0203(14) Uani 1.000000 2 S TU P
F1A F 0.3010(6) 0.1258(7) 0.1334(6) 0.092(3) Uani 1.000000 1 . U .
F2A F 0.1004(5) 0.3406(7) -0.0322(5) 0.078(2) Uani 1.000000 1 . U .
C13A C 0.0459(4) 0.3669(5) 0.3161(4) 0.0379(14) Uani 1.000000 1 . U .
C8A C 0.2091(4) -0.0526(5) 0.2770(5) 0.0446(16) Uani 1.000000 1 . U .
C6A C 0.2988(5) 0.0422(8) 0.3899(5) 0.0557(19) Uani 1.000000 1 . U .
C4 C 0.0 -0.0263(7) 0.25 0.047(3) Uani 1.000000 2 S T P
C2 C 0.1459(4) -0.0465(5) 0.3191(5) 0.0477(17) Uani 1.000000 1 . U .
C7A C 0.2848(4) -0.0073(6) 0.3145(4) 0.0401(14) Uani 1.000000 1 . U .
C3A C 0.1744(4) 0.2948(6) -0.0156(5) 0.0442(17) Uani 1.000000 1 . U .
C2A C 0.2745(4) 0.1885(7) 0.0671(5) 0.0505(19) Uani 1.000000 1 . U .
C14A C 0.0419(6) 0.4800(6) 0.3120(6) 0.063(2) Uani 1.000000 1 . U .
N1A N 0.0658(4) -0.0885(4) 0.2793(5) 0.0601(18) Uani 1.000000 1 . U .
C11A C 0.1962(5) -0.1045(7) 0.1943(7) 0.066(3) Uani 1.000000 1 . . .
C3 C 0.1587(5) -0.0004(7) 0.3959(5) 0.0557(18) Uani 1.000000 1 . U .
C5A C 0.2353(5) 0.0450(8) 0.4306(5) 0.062(2) Uani 1.000000 1 . U .
C9A C 0.0914(6) 0.0042(10) 0.4427(7) 0.088(4) Uani 1.000000 1 . . .
C1 C 0.0437(6) -0.2072(6) 0.2814(10) 0.086(3) Uani 1.000000 1 . U .
N2A N 0.0 0.5368(7) 0.25 0.070(3) Uani 1.000000 2 S TU P
C10A C 0.3816(6) 0.0917(13) 0.4291(6) 0.095(4) Uani 1.000000 1 . . .
H5A H 0.2448(5) 0.0786(8) 0.4832(5) 0.075(3) Uiso 1.000000 1 R . .
H7A H 0.3284(4) -0.0107(6) 0.2873(4) 0.0481(17) Uiso 1.000000 1 R . .
H13A H 0.0794(4) 0.3319(5) 0.3631(4) 0.0454(17) Uiso 1.000000 1 R . .
H14A H 0.0722(6) 0.5194(6) 0.3585(6) 0.076(3) Uiso 1.000000 1 R . .
H11a H 0.199(5) -0.1842(7) 0.2004(8) 0.099(4) Uiso 1.000000 1 GR . .
H11b H 0.142(2) -0.083(5) 0.1601(17) 0.099(4) Uiso 1.000000 1 GR . .
H11c H 0.239(3) -0.080(5) 0.168(2) 0.099(4) Uiso 1.000000 1 GR . .
H9Aa H 0.051(3) -0.054(5) 0.423(4) 0.132(6) Uiso 1.000000 1 GR . .
H9Ab H 0.1162(10) -0.005(8) 0.5016(9) 0.132(6) Uiso 1.000000 1 GR . .
H9Ac H 0.063(4) 0.075(3) 0.433(5) 0.132(6) Uiso 1.000000 1 GR . .
H10a H 0.415(2) 0.039(3) 0.467(5) 0.143(6) Uiso 1.000000 1 GR . .
H10b H 0.410(3) 0.111(8) 0.3863(7) 0.143(6) Uiso 1.000000 1 GR . .
H10c H 0.3738(7) 0.157(5) 0.460(5) 0.143(6) Uiso 1.000000 1 GR . .
H1a H 0.0401(6) -0.2303(6) 0.3370(10) 0.104(4) Uiso 1.000000 1 R . .
H1b H 0.0835(6) -0.2546(6) 0.2626(10) 0.104(4) Uiso 1.000000 1 R . .

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Au1A -0.0 0.000000014(17) -0.0 -0.0 0.000000045(10) -0.0 -0.00000014(5) -0.0
0.000000025(15) 0.0
I1A 0.00000003(3) -0.00000003(2) -0.000000012(17) 0.00000003(3) 0.000000001(15)
0.000000032(16) -0.00000009(8) 0.00000000(3) 0.00000003(2) 0.00000001(3)
F1A -0.0000013(6) -0.0000017(8) -0.0000014(5) -0.0000015(14) -0.0000019(8)
-0.0000013(5) -0.000001(3) -0.0000001(17) -0.0000015(11) -0.0000011(6)
F2A 0.0000010(5) -0.0000004(6) 0.0000007(4) -0.0000007(11) -0.0000011(6)
0.0000002(4) 0.000001(2) -0.0000031(13) -0.0000022(8) -0.0000005(6)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Au1A -0.000000013(2) -0.0 -0.0000000166(8) 0.0000000019(11) -0.0
-0.0000000104(6) -0.0 -0.0000000066(6) -0.0 -0.0000000114(8) -0.000000055(5)
-0.0 -0.0000000146(9) -0.0 -0.0000000109(17)
I1A -0.000000012(2) 0.0000000000(13) -0.0000000160(11) 0.0000000034(15)
0.0000000000(6) -0.0000000082(8) -0.000000001(2) -0.0000000087(9)
-0.0000000001(6) -0.0000000096(10) -0.000000034(8) -0.000000003(2)
-0.0000000147(12) -0.0000000015(11) -0.000000008(2)
F1A -0.00000004(3) -0.00000020(4) -0.00000006(2) -0.00000041(7) -0.00000023(4)
-0.00000009(2) -0.00000132(13) -0.00000065(7) -0.00000038(4) -0.00000019(2)
-0.0000046(3) -0.00000224(17) -0.00000110(10) -0.00000063(6) -0.00000033(3)
F2A -0.00000004(2) -0.00000017(4) -0.000000072(16) -0.00000035(5)
-0.00000021(3) -0.000000124(17) -0.00000103(10) -0.00000052(5) -0.00000030(3)
-0.00000018(2) -0.0000031(2) -0.00000158(12) -0.00000077(7) -0.00000043(5)
-0.00000024(3)


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
Au1A I1A 3.2614(9) . ?
Au1A I1A 3.2614(9) 2 ?
Au1A C12A 2.010(7) . ?
Au1A C4 2.034(8) . ?
I1A C1A 2.093(5) . ?
C1A C3A 1.361(8) . ?
C1A C2A 1.345(8) . ?
C12A C13A 1.411(7) 2 ?
C12A C13A 1.411(7) . ?
F1A C2A 1.335(11) . ?
F2A C3A 1.322(10) . ?
C13A C14A 1.386(10) . ?
C13A H13A 0.9500 . ?
C8A C2 1.409(10) . ?
C8A C7A 1.382(10) . ?
C8A C11A 1.494(13) . ?
C6A C7A 1.370(11) . ?
C6A C5A 1.396(11) . ?
C6A C10A 1.504(14) . ?
C4 N1A 1.327(8) . ?
C4 N1A 1.327(8) 2 ?
C2 N1A 1.435(11) . ?
C2 C3 1.375(13) . ?
C7A H7A 0.9500 . ?
C3A C2A 1.370(10) 7 ?
C14A N2A 1.303(11) . ?
C14A H14A 0.9500 . ?
N1A C1 1.501(9) . ?
C11A H11a 0.9800 . ?
C11A H11b 0.9800 . ?
C11A H11c 0.9800 . ?
C3 C5A 1.385(13) . ?
C3 C9A 1.521(10) . ?
C5A H5A 0.9500 . ?
C9A H9Aa 0.9800 . ?
C9A H9Ab 0.9800 . ?
C9A H9Ac 0.9800 . ?
C1 C1 1.58(3) 2 ?
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
C10A H10a 0.9800 . ?
C10A H10b 0.9800 . ?
C10A H10c 0.9800 . ?

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
I1A Au1A I1A 149.52(4) 2 . ?
C12A Au1A I1A 74.760(19) . 2 ?
C12A Au1A I1A 74.760(19) . . ?
C4 Au1A I1A 105.240(19) . 2 ?
C4 Au1A I1A 105.240(19) . . ?
C4 Au1A C12A 180.0 . . ?
C1A I1A Au1A 171.89(13) . . ?
C3A C1A I1A 121.7(4) . . ?
C2A C1A I1A 122.2(4) . . ?
C2A C1A C3A 116.1(6) . . ?
C13A C12A Au1A 123.0(4) 2 . ?
C13A C12A Au1A 123.0(4) . . ?
C13A C12A C13A 114.0(7) 2 . ?
C14A C13A C12A 119.6(7) . . ?
H13A C13A C12A 120.2(4) . . ?
H13A C13A C14A 120.2(5) . . ?
C7A C8A C2 117.7(7) . . ?
C11A C8A C2 122.2(7) . . ?
C11A C8A C7A 120.1(6) . . ?
C5A C6A C7A 119.0(8) . . ?
C10A C6A C7A 120.7(7) . . ?
C10A C6A C5A 120.2(8) . . ?
N1A C4 Au1A 125.0(4) 2 . ?
N1A C4 Au1A 125.0(4) . . ?
N1A C4 N1A 110.0(8) . 2 ?
N1A C2 C8A 118.4(8) . . ?
C3 C2 C8A 121.9(7) . . ?
C3 C2 N1A 119.7(6) . . ?
C6A C7A C8A 121.8(7) . . ?
H7A C7A C8A 119.1(4) . . ?
H7A C7A C6A 119.1(4) . . ?
F2A C3A C1A 118.8(7) . . ?
C2A C3A C1A 121.3(6) 7 . ?
C2A C3A F2A 119.9(7) 7 . ?
F1A C2A C1A 118.7(7) . . ?
C3A C2A C1A 122.7(6) 7 . ?
C3A C2A F1A 118.7(7) 7 . ?
N2A C14A C13A 125.6(8) . . ?
H14A C14A C13A 117.2(5) . . ?
H14A C14A N2A 117.2(4) . . ?
C2 N1A C4 124.0(5) . 2 ?
C1 N1A C4 112.2(7) . 2 ?
C1 N1A C2 122.8(7) . . ?
H11a C11A C8A 109.5 . . ?
H11b C11A C8A 109.5 . . ?
H11b C11A H11a 109.5 . . ?
H11c C11A C8A 109.5 . . ?
H11c C11A H11a 109.5 . . ?
H11c C11A H11b 109.5 . . ?
C5A C3 C2 118.3(7) . . ?
C9A C3 C2 122.3(9) . . ?
C9A C3 C5A 119.4(9) . . ?
C3 C5A C6A 121.2(9) . . ?
H5A C5A C6A 119.4(6) . . ?
H5A C5A C3 119.4(5) . . ?
H9Aa C9A C3 109.5 . . ?
H9Ab C9A C3 109.5 . . ?
H9Ab C9A H9Aa 109.5 . . ?
H9Ac C9A C3 109.5 . . ?
H9Ac C9A H9Aa 109.5 . . ?
H9Ac C9A H9Ab 109.5 . . ?
C1 C1 N1A 100.2(6) 2 . ?
H1a C1 N1A 111.7(7) . . ?
H1b C1 N1A 111.7(5) . . ?
H1b C1 H1a 109.487637351(16) . . ?
C14A N2A C14A 115.5(9) 2 . ?
H10a C10A C6A 109.5 . . ?
H10b C10A C6A 109.5 . . ?
H10b C10A H10a 109.5 . . ?
H10c C10A C6A 109.5 . . ?
H10c C10A H10a 109.5 . . ?
H10c C10A H10b 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.308
_oxdiff_exptl_absorpt_empirical_full_min 0.477
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C12A 0.0100
C13A 0.0100
C8A 0.0100
C6A 0.0100
C2 0.0100
C7A 0.0100
C14A 0.0100
N1A 0.0100
C3 0.0100
C5A 0.0100
C1 0.0100
N2A 0.0200

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C1A C3A 0.0400
C1A C2A 0.0400
F1A C2A 0.0800
F2A C3A 0.0800
C8A C2 0.0400
C8A C7A 0.0400
C6A C7A 0.0400
C6A C5A 0.0400
C2 N1A 0.0400
C2 C3 0.0400
N1A C1 0.0400
C3 C5A 0.0400

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

data_1Xyl_123K
_database_code_depnum_ccdc_archive 'CCDC 2219090'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_chemical_formula_moiety         'C29 H35 Au N2'
_chemical_formula_sum            'C29 H35 Au N2'
_chemical_formula_weight         608.581
_chemical_oxdiff_formula         'Au N C H'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -4.01093 7.72880 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_length_a                   17.4227(1)
_cell_length_b                   14.0371(1)
_cell_length_c                   43.5602(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10653.26(14)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    29514
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.3580
_cell_measurement_theta_min      4.1560
_exptl_absorpt_coefficient_mu    10.493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
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_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             4784.129
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9785
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            63204
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9785
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.39
_diffrn_reflns_theta_min         2.03
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9785
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  66.00   0.50    0.48    --  102.75 -57.00   0.00   56
  2  ω     34.00  68.00   0.50    0.48    --  102.75 -57.00  30.00   68
  3  ω     32.00  68.00   0.50    0.48    --  102.75 -57.00  60.00   72
  4  ω    118.00 170.00   0.50    0.48    --  102.75  37.00  60.00  104
  5  ω    116.00 174.00   0.50    0.48    --  102.75  19.00  30.00  116
  6  ω     31.00  68.00   0.50    0.48    --  102.75 -57.00-180.00   74
  7  ω    -16.00  37.00   0.50    0.12    --   49.03 -35.00-169.00  106
  8  ω     38.00  64.00   0.50    0.48    --  102.75 -99.00 -60.00   52
  9  ω     57.00 110.00   0.50    0.12    --   49.03-151.00 -34.00  106
 10  ω     78.00 104.00   0.50    0.48    --  102.75 -99.00 -60.00   52
 11  ω    -14.00  11.00   0.50    0.12    --  -49.03  19.00  30.00   50
 12  ω    -13.00  24.00   0.50    0.12    --  -49.03  19.00  60.00   74
 13  ω    -11.00  15.00   0.50    0.12    --  -49.03  19.00 120.00   52
 14  ω    -13.00  22.00   0.50    0.12    --  -49.03  19.00  90.00   70
 15  ω     -4.00  21.00   0.50    0.12    --  -49.03  19.00-150.00   50
 16  ω    -65.00 -34.00   0.50    0.48    -- -102.00  57.00-150.00   62
 17  ω    -60.00 -30.00   0.50    0.48    -- -102.00  57.00-180.00   60
 18  ω    -65.00 -40.00   0.50    0.48    -- -102.00  57.00-120.00   50
 19  ω   -123.00 -66.00   0.50    0.48    -- -102.00  77.00 150.00  114
 20  ω    -66.00 -40.00   0.50    0.48    -- -102.00 121.00-151.00   52
 21  ω    -68.00 -30.00   0.50    0.48    -- -102.00  87.00 132.00   76
 22  ω   -175.00-101.00   0.50    0.48    -- -102.00 -35.00-169.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0006325000
_diffrn_orient_matrix_UB_12      -0.0273342000
_diffrn_orient_matrix_UB_13      -0.0342509000
_diffrn_orient_matrix_UB_21      -0.0401081000
_diffrn_orient_matrix_UB_22      -0.0946452000
_diffrn_orient_matrix_UB_23      0.0079503000
_diffrn_orient_matrix_UB_31      -0.0787813000
_diffrn_orient_matrix_UB_32      0.0484414000
_diffrn_orient_matrix_UB_33      -0.0037773000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              21
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              54
_reflns_limit_l_min              0
_reflns_number_gt                9429
_reflns_number_total             10939
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.4387
_refine_diff_density_min         -1.3247
_refine_diff_density_rms         0.1521
_refine_ls_d_res_high            0.7932
_refine_ls_d_res_low             21.7801
_refine_ls_goodness_of_fit_ref   1.0450
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    104
_refine_ls_number_parameters     643
_refine_ls_number_reflns         10939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.0450
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+14.8158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0924
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C2a(H2aa,H2ab), C3a(H3aa,H3ab), C3b(H3ba,H3bb), C2b(H2ba,H2bb)
1.b Aromatic/amide H refined with riding coordinates:
 C26a(H26a), C24a(H24a), C25a(H25a), C17b(H17b), C24b(H24b), C8a(H8a),
 C26b(H26b), C17a(H17a), C25b(H25b), C15a(H15a), C6a(H6a), C15b(H15b), C8b(H8b),
  C6b(H6b)
1.c Idealised Me refined as rotating group:
 C28a(H28a,H28b,H28c), C29a(H29a,H29b,H29c), C21a(H21a,H21b,H21c), C28b(H28d,
 H28e,H28f), C12a(H12a,H12b,H12c), C19b(H19d,H19e,H19f), C10a(H10a,H10b,H10c),
 C20b(H20d,H20e,H20f), C11a(H11a,H11b,H11c), C12b(H12d,H12e,H12f), C21b(H21d,
 H21e,H21f), C19a(H19a,H19b,H19c), C20a(H20a,H20b,H20c), C10b(H10d,H10e,H10f),
 C29b(H29d,H29e,H29f), C11b(H11d,H11e,H11f)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Au1a Au 0.356690(19) 0.12397(3) 0.821922(9) 0.0206(2) Uani 1.000000 .
Au1b Au 0.14454(2) 0.45255(3) 0.580521(10) 0.0247(2) Uani 1.000000 .
N2a N 0.22339(17) 0.2471(2) 0.80455(9) 0.0288(7) Uani 1.000000 .
N1a N 0.26951(18) 0.2919(2) 0.84868(9) 0.0298(7) Uani 1.000000 .
N2b N 0.21161(19) 0.2622(3) 0.59017(9) 0.0334(8) Uani 1.000000 .
C22a C 0.4351(2) 0.0170(3) 0.81628(10) 0.0252(8) Uani 1.000000 .
C1a C 0.2769(2) 0.2296(3) 0.82585(10) 0.0279(8) Uani 1.000000 .
N1b N 0.2644(2) 0.3245(3) 0.54942(9) 0.0349(8) Uani 1.000000 .
C27a C 0.4545(2) -0.0168(3) 0.78689(10) 0.0277(8) Uani 1.000000 .
C13a C 0.3071(2) 0.2874(3) 0.87775(10) 0.0300(9) Uani 1.000000 .
C23a C 0.4690(2) -0.0285(3) 0.84176(10) 0.0274(8) Uani 1.000000 .
C9a C 0.2677(2) 0.2213(3) 0.75199(11) 0.0322(9) Uani 1.000000 .
C26a C 0.5036(2) -0.0943(3) 0.78306(11) 0.0310(9) Uani 1.000000 .
H26a H 0.5154(2) -0.1166(3) 0.76301(11) 0.0372(10) Uiso 1.000000 R
C4a C 0.2174(2) 0.1989(3) 0.77602(10) 0.0289(8) Uani 1.000000 .
C1b C 0.2146(2) 0.3392(3) 0.57224(11) 0.0303(9) Uani 1.000000 .
C18a C 0.2874(2) 0.2160(3) 0.89879(10) 0.0323(9) Uani 1.000000 .
C23b C 0.0285(2) 0.6062(3) 0.56624(11) 0.0306(9) Uani 1.000000 .
C22b C 0.0695(2) 0.5611(3) 0.58978(10) 0.0272(8) Uani 1.000000 .
C4b C 0.2809(2) 0.3923(3) 0.52590(11) 0.0367(10) Uani 1.000000 .
C28a C 0.4521(3) 0.0024(3) 0.87440(11) 0.0370(10) Uani 1.000000 .
H28a H 0.4226(18) 0.0618(14) 0.87412(11) 0.0555(14) Uiso 1.000000 GR
H28b H 0.4224(18) -0.0473(11) 0.8848(3) 0.0555(14) Uiso 1.000000 GR
H28c H 0.5005(3) 0.013(2) 0.8854(3) 0.0555(14) Uiso 1.000000 GR
C29a C 0.4210(3) 0.0295(4) 0.75862(11) 0.0385(10) Uani 1.000000 .
H29a H 0.3648(3) 0.028(2) 0.7598(4) 0.0578(15) Uiso 1.000000 GR
H29b H 0.4383(17) 0.0958(8) 0.7574(5) 0.0578(15) Uiso 1.000000 GR
H29c H 0.4380(17) -0.0051(16) 0.74031(13) 0.0578(15) Uiso 1.000000 GR
C24a C 0.5190(2) -0.1056(3) 0.83771(11) 0.0332(9) Uani 1.000000 .
H24a H 0.5418(2) -0.1353(3) 0.85507(11) 0.0398(11) Uiso 1.000000 R
C2a C 0.1786(2) 0.3339(3) 0.81165(12) 0.0355(10) Uani 1.000000 .
H2aa H 0.1936(2) 0.3876(3) 0.79820(12) 0.0426(12) Uiso 1.000000 R
H2ab H 0.1228(2) 0.3223(3) 0.80954(12) 0.0426(12) Uiso 1.000000 R
C25a C 0.5354(2) -0.1389(3) 0.80846(12) 0.0361(10) Uani 1.000000 .
H25a H 0.5683(2) -0.1922(3) 0.80583(12) 0.0434(12) Uiso 1.000000 R
C17b C 0.1589(3) 0.2964(4) 0.67163(12) 0.0376(10) Uani 1.000000 .
H17b H 0.1816(3) 0.3189(4) 0.69011(12) 0.0452(12) Uiso 1.000000 R
C3a C 0.2004(2) 0.3529(3) 0.84482(11) 0.0363(10) Uani 1.000000 .
H3aa H 0.1589(2) 0.3337(3) 0.85903(11) 0.0436(12) Uiso 1.000000 R
H3ab H 0.2127(2) 0.4210(3) 0.84817(11) 0.0436(12) Uiso 1.000000 R
C24b C -0.0184(2) 0.6840(3) 0.57228(13) 0.0402(11) Uani 1.000000 .
H24b H -0.0445(2) 0.7150(3) 0.55595(13) 0.0482(13) Uiso 1.000000 R
C8a C 0.2608(2) 0.1721(3) 0.72460(11) 0.0365(10) Uani 1.000000 .
H8a H 0.2957(2) 0.1854(3) 0.70842(11) 0.0439(11) Uiso 1.000000 R
C18b C 0.2030(2) 0.2920(3) 0.64497(11) 0.0342(9) Uani 1.000000 .
C21a C 0.2311(3) 0.1388(3) 0.89094(13) 0.0406(11) Uani 1.000000 .
H21a H 0.1851(10) 0.1672(4) 0.8817(8) 0.0609(16) Uiso 1.000000 GR
H21b H 0.2546(8) 0.0945(16) 0.8763(7) 0.0609(16) Uiso 1.000000 GR
H21c H 0.2168(17) 0.1043(18) 0.90964(18) 0.0609(16) Uiso 1.000000 GR
C5a C 0.1595(2) 0.1305(3) 0.77200(12) 0.0353(10) Uani 1.000000 .
C3b C 0.2638(3) 0.1857(4) 0.57961(14) 0.0484(13) Uani 1.000000 .
H3ba H 0.2357(3) 0.1254(4) 0.57607(14) 0.0581(15) Uiso 1.000000 R
H3bb H 0.3055(3) 0.1743(4) 0.59461(14) 0.0581(15) Uiso 1.000000 R
C7a C 0.2038(3) 0.1032(3) 0.72006(11) 0.0377(10) Uani 1.000000 .
C14a C 0.3615(2) 0.3581(3) 0.88497(12) 0.0376(10) Uani 1.000000 .
C28b C 0.0349(3) 0.5709(4) 0.53365(12) 0.0413(10) Uani 1.000000 .
H28d H 0.0890(3) 0.560(3) 0.5286(3) 0.0619(16) Uiso 1.000000 GR
H28e H 0.0064(18) 0.5112(14) 0.5315(2) 0.0619(16) Uiso 1.000000 GR
H28f H 0.0136(19) 0.6187(12) 0.51964(14) 0.0619(16) Uiso 1.000000 GR
C13b C 0.1688(2) 0.2604(3) 0.61820(11) 0.0320(9) Uani 1.000000 .
C26b C 0.0104(3) 0.6712(3) 0.62577(12) 0.0393(10) Uani 1.000000 .
H26b H 0.0035(3) 0.6928(3) 0.64625(12) 0.0472(12) Uiso 1.000000 R
C27b C 0.0584(2) 0.5940(3) 0.62007(10) 0.0322(9) Uani 1.000000 .
C17a C 0.3220(3) 0.2180(4) 0.92727(12) 0.0422(11) Uani 1.000000 .
H17a H 0.3100(3) 0.1693(4) 0.94161(12) 0.0507(13) Uiso 1.000000 R
C16b C 0.0819(2) 0.2682(3) 0.67164(11) 0.0362(10) Uani 1.000000 .
C16a C 0.3741(3) 0.2890(5) 0.93587(12) 0.0497(13) Uani 1.000000 .
C2b C 0.2951(3) 0.2262(4) 0.54967(13) 0.0454(12) Uani 1.000000 .
H2ba H 0.3519(3) 0.2262(4) 0.54957(13) 0.0544(14) Uiso 1.000000 R
H2bb H 0.2763(3) 0.1895(4) 0.53178(13) 0.0544(14) Uiso 1.000000 R
C14b C 0.0918(2) 0.2308(3) 0.61747(11) 0.0339(9) Uani 1.000000 .
C25b C -0.0271(3) 0.7165(3) 0.60224(13) 0.0426(11) Uani 1.000000 .
H25b H -0.0588(3) 0.7700(3) 0.60640(13) 0.0511(14) Uiso 1.000000 R
C12a C 0.3286(3) 0.2964(4) 0.75591(13) 0.0455(12) Uani 1.000000 .
H12a H 0.3062(6) 0.3526(12) 0.7658(9) 0.0682(18) Uiso 1.000000 GR
H12b H 0.3702(12) 0.2713(11) 0.7687(8) 0.0682(18) Uiso 1.000000 GR
H12c H 0.3490(17) 0.314(2) 0.73575(15) 0.0682(18) Uiso 1.000000 GR
C15a C 0.3931(3) 0.3572(4) 0.91404(13) 0.0473(12) Uani 1.000000 .
H15a H 0.4292(3) 0.4051(4) 0.91933(13) 0.0567(15) Uiso 1.000000 R
C5b C 0.3494(3) 0.4443(4) 0.52739(15) 0.0447(12) Uani 1.000000 .
C6a C 0.1541(2) 0.0844(3) 0.74415(12) 0.0380(10) Uani 1.000000 .
H6a H 0.1149(2) 0.0382(3) 0.74137(12) 0.0457(12) Uiso 1.000000 R
C9b C 0.2287(3) 0.4066(4) 0.50225(12) 0.0421(11) Uani 1.000000 .
C19b C 0.0565(3) 0.2008(4) 0.58735(12) 0.0454(12) Uani 1.000000 .
H19d H 0.062(2) 0.2522(12) 0.5723(3) 0.0681(17) Uiso 1.000000 GR
H19e H 0.0824(16) 0.1434(17) 0.5798(5) 0.0681(17) Uiso 1.000000 GR
H19f H 0.0019(6) 0.187(3) 0.5904(2) 0.0681(17) Uiso 1.000000 GR
C10a C 0.1038(3) 0.1100(4) 0.79792(14) 0.0499(13) Uani 1.000000 .
H10a H 0.1323(4) 0.102(3) 0.8171(2) 0.0748(19) Uiso 1.000000 GR
H10b H 0.0677(16) 0.1631(15) 0.8000(7) 0.0748(19) Uiso 1.000000 GR
H10c H 0.0754(18) 0.0514(17) 0.7934(5) 0.0748(19) Uiso 1.000000 GR
C15b C 0.0501(2) 0.2357(3) 0.64438(12) 0.0380(10) Uani 1.000000 .
H15b H -0.0021(2) 0.2161(3) 0.64422(12) 0.0456(12) Uiso 1.000000 R
C20b C 0.0357(3) 0.2736(4) 0.70066(14) 0.0504(13) Uani 1.000000 .
H20d H 0.0703(3) 0.272(3) 0.71839(14) 0.0756(19) Uiso 1.000000 GR
H20e H 0.0061(19) 0.3329(15) 0.7009(5) 0.0756(19) Uiso 1.000000 GR
H20f H 0.0006(17) 0.2191(17) 0.7017(5) 0.0756(19) Uiso 1.000000 GR
C11a C 0.1975(3) 0.0513(4) 0.69008(14) 0.0519(13) Uani 1.000000 .
H11a H 0.214(2) 0.0935(11) 0.67335(17) 0.078(2) Uiso 1.000000 GR
H11b H 0.231(2) -0.0051(18) 0.6905(4) 0.078(2) Uiso 1.000000 GR
H11c H 0.1442(6) 0.032(3) 0.6868(5) 0.078(2) Uiso 1.000000 GR
C12b C 0.1554(3) 0.3488(5) 0.50076(15) 0.0566(15) Uani 1.000000 .
H12d H 0.1672(5) 0.2815(7) 0.5044(11) 0.085(2) Uiso 1.000000 GR
H12e H 0.1196(11) 0.371(2) 0.5165(8) 0.085(2) Uiso 1.000000 GR
H12f H 0.1321(15) 0.356(3) 0.4804(4) 0.085(2) Uiso 1.000000 GR
C21b C 0.2855(3) 0.3245(4) 0.64523(15) 0.0498(13) Uani 1.000000 .
H21d H 0.2912(6) 0.381(2) 0.6320(8) 0.075(2) Uiso 1.000000 GR
H21e H 0.3006(8) 0.341(3) 0.6662(2) 0.075(2) Uiso 1.000000 GR
H21f H 0.3185(4) 0.2731(12) 0.6376(10) 0.075(2) Uiso 1.000000 GR
C8b C 0.2453(3) 0.4737(4) 0.47986(12) 0.0521(13) Uani 1.000000 .
H8b H 0.2092(3) 0.4845(4) 0.46389(12) 0.0625(16) Uiso 1.000000 R
C6b C 0.3642(3) 0.5093(4) 0.50378(16) 0.0559(15) Uani 1.000000 .
H6b H 0.4112(3) 0.5437(4) 0.50405(16) 0.0670(18) Uiso 1.000000 R
C7b C 0.3131(4) 0.5255(4) 0.48009(15) 0.0594(16) Uani 1.000000 .
C19a C 0.3857(3) 0.4304(4) 0.86128(15) 0.0492(13) Uani 1.000000 .
H19a H 0.411(2) 0.3979(5) 0.8442(5) 0.0737(19) Uiso 1.000000 GR
H19b H 0.3404(4) 0.464(2) 0.8535(7) 0.0737(19) Uiso 1.000000 GR
H19c H 0.4211(19) 0.4763(18) 0.8706(3) 0.0737(19) Uiso 1.000000 GR
C20a C 0.4084(4) 0.2899(7) 0.96751(15) 0.081(2) Uani 1.000000 .
H20a H 0.381(2) 0.336(3) 0.9803(4) 0.122(4) Uiso 1.000000 GR
H20b H 0.404(3) 0.2264(13) 0.9767(6) 0.122(4) Uiso 1.000000 GR
H20c H 0.4626(10) 0.308(5) 0.9662(2) 0.122(4) Uiso 1.000000 GR
C10b C 0.4043(3) 0.4315(5) 0.55362(18) 0.0641(17) Uani 1.000000 .
H10d H 0.3766(7) 0.438(4) 0.57307(18) 0.096(3) Uiso 1.000000 GR
H10e H 0.427(2) 0.3679(15) 0.5525(7) 0.096(3) Uiso 1.000000 GR
H10f H 0.4448(17) 0.480(2) 0.5524(7) 0.096(3) Uiso 1.000000 GR
C29b C 0.0982(3) 0.5461(4) 0.64654(12) 0.0477(12) Uani 1.000000 .
H29d H 0.0840(19) 0.4786(7) 0.6470(6) 0.0716(18) Uiso 1.000000 GR
H29e H 0.1539(3) 0.552(3) 0.6440(5) 0.0716(18) Uiso 1.000000 GR
H29f H 0.0826(19) 0.577(2) 0.66580(15) 0.0716(18) Uiso 1.000000 GR
C11b C 0.3326(6) 0.5962(6) 0.4548(2) 0.086(2) Uani 1.000000 .
H11d H 0.342(4) 0.5617(7) 0.4356(4) 0.130(4) Uiso 1.000000 GR
H11e H 0.2897(16) 0.640(3) 0.4520(11) 0.130(4) Uiso 1.000000 GR
H11f H 0.379(2) 0.632(3) 0.4604(7) 0.130(4) Uiso 1.000000 GR

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Au1a -0.000000008(9) -0.000000004(7) 0.000000004(2) -0.000000011(9)
-0.000000002(2) 0.0000000016(9) -0.00000008(2) 0.000000006(4) 0.0000000023(13)
0.0000000044(8)
Au1b 0.000000014(10) 0.000000007(7) 0.000000001(2) -0.000000010(10)
0.000000007(2) -0.0000000029(10) -0.00000001(3) 0.000000011(4) 0.0000000067(14)
-0.0000000101(10)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Au1a -0.0000000216(6) 0.0000000006(3) 0.00000000005(10) -0.0000000062(4)
0.00000000001(7) -0.00000000047(4) 0.0000000015(6) 0.00000000002(9)
-0.00000000000(3) 0.000000000013(18) -0.000000009(2) -0.0000000001(2)
-0.00000000030(7) -0.00000000003(2) -0.00000000024(2)
Au1b -0.0000000199(7) 0.0000000005(3) 0.00000000020(11) -0.0000000053(4)
-0.00000000011(8) -0.00000000024(4) 0.0000000017(6) 0.00000000012(10)
-0.00000000003(3) 0.00000000004(2) 0.000000001(2) 0.0000000006(3)
0.00000000009(8) -0.00000000003(3) -0.00000000001(3)


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
Au1a C22a 2.045(4) . ?
Au1a C1a 2.040(4) . ?
Au1b C1b 2.037(4) . ?
Au1b C22b 2.047(4) . ?
N2a C1a 1.338(5) . ?
N2a C4a 1.419(6) . ?
N2a C2a 1.479(5) . ?
N1a C1a 1.330(5) . ?
N1a C13a 1.427(6) . ?
N1a C3a 1.486(5) . ?
N2b C1b 1.334(6) . ?
N2b C3b 1.481(6) . ?
N2b C13b 1.431(6) . ?
C22a C27a 1.407(6) . ?
C22a C23a 1.410(6) . ?
N1b C1b 1.336(6) . ?
N1b C4b 1.428(6) . ?
N1b C2b 1.480(6) . ?
C27a C26a 1.393(6) . ?
C27a C29a 1.510(6) . ?
C13a C18a 1.400(6) . ?
C13a C14a 1.408(6) . ?
C23a C28a 1.515(6) . ?
C23a C24a 1.400(6) . ?
C9a C4a 1.401(6) . ?
C9a C8a 1.384(7) . ?
C9a C12a 1.506(6) . ?
C26a H26a 0.9500 . ?
C26a C25a 1.386(7) . ?
C4a C5a 1.403(6) . ?
C18a C21a 1.502(6) . ?
C18a C17a 1.380(7) . ?
C23b C22b 1.402(6) . ?
C23b C24b 1.388(6) . ?
C23b C28b 1.508(7) . ?
C22b C27b 1.412(6) . ?
C4b C5b 1.402(7) . ?
C4b C9b 1.388(7) . ?
C28a H28a 0.9800 . ?
C28a H28b 0.9800 . ?
C28a H28c 0.9800 . ?
C29a H29a 0.9800 . ?
C29a H29b 0.9800 . ?
C29a H29c 0.9800 . ?
C24a H24a 0.9500 . ?
C24a C25a 1.387(7) . ?
C2a H2aa 0.9900 . ?
C2a H2ab 0.9900 . ?
C2a C3a 1.518(7) . ?
C25a H25a 0.9500 . ?
C17b H17b 0.9500 . ?
C17b C18b 1.393(7) . ?
C17b C16b 1.399(6) . ?
C3a H3aa 0.9900 . ?
C3a H3ab 0.9900 . ?
C24b H24b 0.9500 . ?
C24b C25b 1.391(8) . ?
C8a H8a 0.9500 . ?
C8a C7a 1.399(6) . ?
C18b C13b 1.383(7) . ?
C18b C21b 1.509(6) . ?
C21a H21a 0.9800 . ?
C21a H21b 0.9800 . ?
C21a H21c 0.9800 . ?
C5a C6a 1.378(7) . ?
C5a C10a 1.517(7) . ?
C3b H3ba 0.9900 . ?
C3b H3bb 0.9900 . ?
C3b C2b 1.524(8) . ?
C7a C6a 1.386(7) . ?
C7a C11a 1.500(7) . ?
C14a C15a 1.381(8) . ?
C14a C19a 1.507(7) . ?
C28b H28d 0.9800 . ?
C28b H28e 0.9800 . ?
C28b H28f 0.9800 . ?
C13b C14b 1.405(6) . ?
C26b H26b 0.9500 . ?
C26b C27b 1.390(6) . ?
C26b C25b 1.372(8) . ?
C27b C29b 1.504(7) . ?
C17a H17a 0.9500 . ?
C17a C16a 1.398(8) . ?
C16b C15b 1.388(7) . ?
C16b C20b 1.500(7) . ?
C16a C15a 1.390(9) . ?
C16a C20a 1.502(8) . ?
C2b H2ba 0.9900 . ?
C2b H2bb 0.9900 . ?
C14b C19b 1.509(7) . ?
C14b C15b 1.381(7) . ?
C25b H25b 0.9500 . ?
C12a H12a 0.9800 . ?
C12a H12b 0.9800 . ?
C12a H12c 0.9800 . ?
C15a H15a 0.9500 . ?
C5b C6b 1.399(9) . ?
C5b C10b 1.500(9) . ?
C6a H6a 0.9500 . ?
C9b C12b 1.514(8) . ?
C9b C8b 1.386(8) . ?
C19b H19d 0.9800 . ?
C19b H19e 0.9800 . ?
C19b H19f 0.9800 . ?
C10a H10a 0.9800 . ?
C10a H10b 0.9800 . ?
C10a H10c 0.9800 . ?
C15b H15b 0.9500 . ?
C20b H20d 0.9800 . ?
C20b H20e 0.9800 . ?
C20b H20f 0.9800 . ?
C11a H11a 0.9800 . ?
C11a H11b 0.9800 . ?
C11a H11c 0.9800 . ?
C12b H12d 0.9800 . ?
C12b H12e 0.9800 . ?
C12b H12f 0.9800 . ?
C21b H21d 0.9800 . ?
C21b H21e 0.9800 . ?
C21b H21f 0.9800 . ?
C8b H8b 0.9500 . ?
C8b C7b 1.388(9) . ?
C6b H6b 0.9500 . ?
C6b C7b 1.381(10) . ?
C7b C11b 1.521(9) . ?
C19a H19a 0.9800 . ?
C19a H19b 0.9800 . ?
C19a H19c 0.9800 . ?
C20a H20a 0.9800 . ?
C20a H20b 0.9800 . ?
C20a H20c 0.9800 . ?
C10b H10d 0.9800 . ?
C10b H10e 0.9800 . ?
C10b H10f 0.9800 . ?
C29b H29d 0.9800 . ?
C29b H29e 0.9800 . ?
C29b H29f 0.9800 . ?
C11b H11d 0.9800 . ?
C11b H11e 0.9800 . ?
C11b H11f 0.9800 . ?

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
C1a Au1a C22a 177.75(17) . . ?
C22b Au1b C1b 176.69(16) . . ?
C4a N2a C1a 124.9(3) . . ?
C2a N2a C1a 111.9(4) . . ?
C2a N2a C4a 122.5(3) . . ?
C13a N1a C1a 126.1(3) . . ?
C3a N1a C1a 111.8(3) . . ?
C3a N1a C13a 119.9(3) . . ?
C3b N2b C1b 112.5(4) . . ?
C13b N2b C1b 122.3(3) . . ?
C13b N2b C3b 124.9(4) . . ?
C27a C22a Au1a 121.2(3) . . ?
C23a C22a Au1a 121.2(3) . . ?
C23a C22a C27a 117.5(4) . . ?
N2a C1a Au1a 123.4(3) . . ?
N1a C1a Au1a 127.3(3) . . ?
N1a C1a N2a 109.3(3) . . ?
C4b N1b C1b 124.2(4) . . ?
C2b N1b C1b 111.9(4) . . ?
C2b N1b C4b 123.7(4) . . ?
C26a C27a C22a 121.3(4) . . ?
C29a C27a C22a 120.2(4) . . ?
C29a C27a C26a 118.4(4) . . ?
C18a C13a N1a 120.0(4) . . ?
C14a C13a N1a 118.4(4) . . ?
C14a C13a C18a 121.6(4) . . ?
C28a C23a C22a 121.8(4) . . ?
C24a C23a C22a 120.8(4) . . ?
C24a C23a C28a 117.4(4) . . ?
C8a C9a C4a 118.5(4) . . ?
C12a C9a C4a 120.9(4) . . ?
C12a C9a C8a 120.6(4) . . ?
H26a C26a C27a 119.9(3) . . ?
C25a C26a C27a 120.1(4) . . ?
C25a C26a H26a 119.9(3) . . ?
C9a C4a N2a 120.1(4) . . ?
C5a C4a N2a 119.3(4) . . ?
C5a C4a C9a 120.7(4) . . ?
N2b C1b Au1b 120.4(3) . . ?
N1b C1b Au1b 129.9(3) . . ?
N1b C1b N2b 109.6(4) . . ?
C21a C18a C13a 121.8(4) . . ?
C17a C18a C13a 117.8(4) . . ?
C17a C18a C21a 120.3(4) . . ?
C24b C23b C22b 121.1(4) . . ?
C28b C23b C22b 120.2(4) . . ?
C28b C23b C24b 118.7(4) . . ?
C23b C22b Au1b 121.2(3) . . ?
C27b C22b Au1b 121.1(3) . . ?
C27b C22b C23b 117.7(4) . . ?
C5b C4b N1b 119.0(4) . . ?
C9b C4b N1b 119.8(4) . . ?
C9b C4b C5b 121.1(5) . . ?
H28a C28a C23a 109.5 . . ?
H28b C28a C23a 109.5 . . ?
H28b C28a H28a 109.5 . . ?
H28c C28a C23a 109.5 . . ?
H28c C28a H28a 109.5 . . ?
H28c C28a H28b 109.5 . . ?
H29a C29a C27a 109.5 . . ?
H29b C29a C27a 109.5 . . ?
H29b C29a H29a 109.5 . . ?
H29c C29a C27a 109.5 . . ?
H29c C29a H29a 109.5 . . ?
H29c C29a H29b 109.5 . . ?
H24a C24a C23a 119.9(3) . . ?
C25a C24a C23a 120.3(4) . . ?
C25a C24a H24a 119.9(3) . . ?
H2aa C2a N2a 111.3(2) . . ?
H2ab C2a N2a 111.3(2) . . ?
H2ab C2a H2aa 109.2 . . ?
C3a C2a N2a 102.2(3) . . ?
C3a C2a H2aa 111.3(3) . . ?
C3a C2a H2ab 111.3(2) . . ?
C24a C25a C26a 120.0(4) . . ?
H25a C25a C26a 120.0(3) . . ?
H25a C25a C24a 120.0(3) . . ?
C18b C17b H17b 119.5(3) . . ?
C16b C17b H17b 119.5(3) . . ?
C16b C17b C18b 121.1(4) . . ?
C2a C3a N1a 102.1(3) . . ?
H3aa C3a N1a 111.4(2) . . ?
H3aa C3a C2a 111.4(2) . . ?
H3ab C3a N1a 111.4(2) . . ?
H3ab C3a C2a 111.4(3) . . ?
H3ab C3a H3aa 109.2 . . ?
H24b C24b C23b 120.0(3) . . ?
C25b C24b C23b 120.0(5) . . ?
C25b C24b H24b 120.0(3) . . ?
H8a C8a C9a 119.0(2) . . ?
C7a C8a C9a 121.9(4) . . ?
C7a C8a H8a 119.0(3) . . ?
C13b C18b C17b 118.7(4) . . ?
C21b C18b C17b 120.4(4) . . ?
C21b C18b C13b 120.9(4) . . ?
H21a C21a C18a 109.5 . . ?
H21b C21a C18a 109.5 . . ?
H21b C21a H21a 109.5 . . ?
H21c C21a C18a 109.5 . . ?
H21c C21a H21a 109.5 . . ?
H21c C21a H21b 109.5 . . ?
C6a C5a C4a 118.7(4) . . ?
C10a C5a C4a 119.8(5) . . ?
C10a C5a C6a 121.4(4) . . ?
H3ba C3b N2b 111.3(3) . . ?
H3bb C3b N2b 111.3(3) . . ?
H3bb C3b H3ba 109.2 . . ?
C2b C3b N2b 102.4(4) . . ?
C2b C3b H3ba 111.3(3) . . ?
C2b C3b H3bb 111.3(3) . . ?
C6a C7a C8a 117.9(4) . . ?
C11a C7a C8a 120.7(5) . . ?
C11a C7a C6a 121.4(4) . . ?
C15a C14a C13a 117.8(5) . . ?
C19a C14a C13a 120.7(5) . . ?
C19a C14a C15a 121.5(4) . . ?
H28d C28b C23b 109.5 . . ?
H28e C28b C23b 109.5 . . ?
H28e C28b H28d 109.5 . . ?
H28f C28b C23b 109.5 . . ?
H28f C28b H28d 109.5 . . ?
H28f C28b H28e 109.5 . . ?
C18b C13b N2b 119.3(4) . . ?
C14b C13b N2b 118.9(4) . . ?
C14b C13b C18b 121.7(4) . . ?
C27b C26b H26b 119.5(3) . . ?
C25b C26b H26b 119.5(3) . . ?
C25b C26b C27b 121.0(4) . . ?
C26b C27b C22b 120.3(4) . . ?
C29b C27b C22b 120.4(4) . . ?
C29b C27b C26b 119.2(4) . . ?
H17a C17a C18a 118.7(3) . . ?
C16a C17a C18a 122.6(5) . . ?
C16a C17a H17a 118.7(3) . . ?
C15b C16b C17b 118.4(4) . . ?
C20b C16b C17b 120.0(4) . . ?
C20b C16b C15b 121.6(4) . . ?
C15a C16a C17a 117.5(5) . . ?
C20a C16a C17a 120.7(6) . . ?
C20a C16a C15a 121.8(5) . . ?
C3b C2b N1b 103.0(4) . . ?
H2ba C2b N1b 111.2(2) . . ?
H2ba C2b C3b 111.2(3) . . ?
H2bb C2b N1b 111.2(3) . . ?
H2bb C2b C3b 111.2(3) . . ?
H2bb C2b H2ba 109.1 . . ?
C19b C14b C13b 119.4(4) . . ?
C15b C14b C13b 117.9(4) . . ?
C15b C14b C19b 122.5(4) . . ?
C26b C25b C24b 119.8(4) . . ?
H25b C25b C24b 120.1(3) . . ?
H25b C25b C26b 120.1(3) . . ?
H12a C12a C9a 109.5 . . ?
H12b C12a C9a 109.5 . . ?
H12b C12a H12a 109.5 . . ?
H12c C12a C9a 109.5 . . ?
H12c C12a H12a 109.5 . . ?
H12c C12a H12b 109.5 . . ?
C16a C15a C14a 122.6(5) . . ?
H15a C15a C14a 118.7(3) . . ?
H15a C15a C16a 118.7(3) . . ?
C6b C5b C4b 117.5(5) . . ?
C10b C5b C4b 121.1(5) . . ?
C10b C5b C6b 121.4(5) . . ?
C7a C6a C5a 122.3(4) . . ?
H6a C6a C5a 118.9(3) . . ?
H6a C6a C7a 118.9(3) . . ?
C12b C9b C4b 120.4(5) . . ?
C8b C9b C4b 118.9(5) . . ?
C8b C9b C12b 120.6(5) . . ?
H19d C19b C14b 109.5 . . ?
H19e C19b C14b 109.5 . . ?
H19e C19b H19d 109.5 . . ?
H19f C19b C14b 109.5 . . ?
H19f C19b H19d 109.5 . . ?
H19f C19b H19e 109.5 . . ?
H10a C10a C5a 109.5 . . ?
H10b C10a C5a 109.5 . . ?
H10b C10a H10a 109.5 . . ?
H10c C10a C5a 109.5 . . ?
H10c C10a H10a 109.5 . . ?
H10c C10a H10b 109.5 . . ?
C14b C15b C16b 122.2(4) . . ?
H15b C15b C16b 118.9(3) . . ?
H15b C15b C14b 118.9(3) . . ?
H20d C20b C16b 109.5 . . ?
H20e C20b C16b 109.5 . . ?
H20e C20b H20d 109.5 . . ?
H20f C20b C16b 109.5 . . ?
H20f C20b H20d 109.5 . . ?
H20f C20b H20e 109.5 . . ?
H11a C11a C7a 109.5 . . ?
H11b C11a C7a 109.5 . . ?
H11b C11a H11a 109.5 . . ?
H11c C11a C7a 109.5 . . ?
H11c C11a H11a 109.5 . . ?
H11c C11a H11b 109.5 . . ?
H12d C12b C9b 109.5 . . ?
H12e C12b C9b 109.5 . . ?
H12e C12b H12d 109.5 . . ?
H12f C12b C9b 109.5 . . ?
H12f C12b H12d 109.5 . . ?
H12f C12b H12e 109.5 . . ?
H21d C21b C18b 109.5 . . ?
H21e C21b C18b 109.5 . . ?
H21e C21b H21d 109.5 . . ?
H21f C21b C18b 109.5 . . ?
H21f C21b H21d 109.5 . . ?
H21f C21b H21e 109.5 . . ?
H8b C8b C9b 119.0(3) . . ?
C7b C8b C9b 121.9(5) . . ?
C7b C8b H8b 119.0(4) . . ?
H6b C6b C5b 118.7(3) . . ?
C7b C6b C5b 122.6(5) . . ?
C7b C6b H6b 118.7(4) . . ?
C6b C7b C8b 117.9(5) . . ?
C11b C7b C8b 121.7(7) . . ?
C11b C7b C6b 120.4(7) . . ?
H19a C19a C14a 109.5 . . ?
H19b C19a C14a 109.5 . . ?
H19b C19a H19a 109.5 . . ?
H19c C19a C14a 109.5 . . ?
H19c C19a H19a 109.5 . . ?
H19c C19a H19b 109.5 . . ?
H20a C20a C16a 109.5 . . ?
H20b C20a C16a 109.5 . . ?
H20b C20a H20a 109.5 . . ?
H20c C20a C16a 109.5 . . ?
H20c C20a H20a 109.5 . . ?
H20c C20a H20b 109.5 . . ?
H10d C10b C5b 109.5 . . ?
H10e C10b C5b 109.5 . . ?
H10e C10b H10d 109.5 . . ?
H10f C10b C5b 109.5 . . ?
H10f C10b H10d 109.5 . . ?
H10f C10b H10e 109.5 . . ?
H29d C29b C27b 109.5 . . ?
H29e C29b C27b 109.5 . . ?
H29e C29b H29d 109.5 . . ?
H29f C29b C27b 109.5 . . ?
H29f C29b H29d 109.5 . . ?
H29f C29b H29e 109.5 . . ?
H11d C11b C7b 109.5 . . ?
H11e C11b C7b 109.5 . . ?
H11e C11b H11d 109.5 . . ?
H11f C11b C7b 109.5 . . ?
H11f C11b H11d 109.5 . . ?
H11f C11b H11e 109.5 . . ?

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
Au1a C22a C27a C26a -175.2(3) . . . . ?
Au1a C22a C27a C29a 3.6(4) . . . . ?
Au1a C22a C23a C28a -3.0(4) . . . . ?
Au1a C22a C23a C24a 176.0(3) . . . . ?
Au1a C1a N2a C4a -3.5(4) . . . . ?
Au1a C1a N2a C2a -173.8(3) . . . . ?
Au1a C1a N1a C13a -12.0(4) . . . . ?
Au1a C1a N1a C3a -175.0(4) . . . . ?
Au1b C1b N2b C3b 177.1(4) . . . . ?
Au1b C1b N2b C13b -9.5(4) . . . . ?
Au1b C1b N1b C4b 3.0(5) . . . . ?
Au1b C1b N1b C2b -171.5(4) . . . . ?
Au1b C22b C23b C24b -175.5(3) . . . . ?
Au1b C22b C23b C28b 4.1(4) . . . . ?
Au1b C22b C27b C26b 176.5(3) . . . . ?
Au1b C22b C27b C29b -3.5(4) . . . . ?
N2a C1a N1a C13a 169.1(3) . . . . ?
N2a C1a N1a C3a 6.0(4) . . . . ?
N2a C4a C9a C8a 179.2(4) . . . . ?
N2a C4a C9a C12a -0.1(5) . . . . ?
N2a C4a C5a C6a 179.8(4) . . . . ?
N2a C4a C5a C10a 0.8(5) . . . . ?
N2a C2a C3a N1a 15.3(3) . . . . ?
N1a C13a C18a C21a 4.4(5) . . . . ?
N1a C13a C18a C17a -176.2(4) . . . . ?
N1a C13a C14a C15a 175.1(4) . . . . ?
N1a C13a C14a C19a -6.7(4) . . . . ?
N2b C1b N1b C4b 179.4(3) . . . . ?
N2b C1b N1b C2b 4.8(4) . . . . ?
N2b C3b C2b N1b 7.1(4) . . . . ?
N2b C13b C18b C17b 175.4(4) . . . . ?
N2b C13b C18b C21b -2.5(5) . . . . ?
N2b C13b C14b C19b 0.6(5) . . . . ?
N2b C13b C14b C15b -175.7(4) . . . . ?
C22a C27a C26a C25a -0.9(5) . . . . ?
C22a C23a C24a C25a -0.5(4) . . . . ?
N1b C4b C5b C6b 179.2(5) . . . . ?
N1b C4b C5b C10b -1.6(5) . . . . ?
N1b C4b C9b C12b -1.6(5) . . . . ?
N1b C4b C9b C8b 179.1(4) . . . . ?
C27a C26a C25a C24a -0.8(5) . . . . ?
C13a C18a C17a C16a 1.3(5) . . . . ?
C13a C14a C15a C16a 1.0(5) . . . . ?
C23a C24a C25a C26a 1.5(5) . . . . ?
C9a C4a C5a C6a 1.2(5) . . . . ?
C9a C4a C5a C10a -177.7(4) . . . . ?
C9a C8a C7a C6a -0.7(5) . . . . ?
C9a C8a C7a C11a 179.7(5) . . . . ?
C4a C5a C6a C7a 0.1(5) . . . . ?
C18a C17a C16a C15a -2.6(6) . . . . ?
C18a C17a C16a C20a 178.0(6) . . . . ?
C23b C22b C27b C26b -2.6(4) . . . . ?
C23b C22b C27b C29b 177.5(4) . . . . ?
C23b C24b C25b C26b -0.4(5) . . . . ?
C22b C27b C26b C25b 0.2(5) . . . . ?
C4b C5b C6b C7b 2.1(6) . . . . ?
C4b C9b C8b C7b 1.3(6) . . . . ?
C17b C18b C13b C14b -1.5(5) . . . . ?
C17b C16b C15b C14b -0.3(5) . . . . ?
C24b C25b C26b C27b 1.3(5) . . . . ?
C8a C7a C6a C5a -0.4(5) . . . . ?
C18b C13b C14b C19b 177.5(4) . . . . ?
C18b C13b C14b C15b 1.1(5) . . . . ?
C5a C6a C7a C11a 179.2(5) . . . . ?
C14a C15a C16a C17a 1.4(6) . . . . ?
C14a C15a C16a C20a -179.2(6) . . . . ?
C13b C14b C15b C16b -0.2(5) . . . . ?
C16b C15b C14b C19b -176.4(5) . . . . ?
C5b C6b C7b C8b -0.9(7) . . . . ?
C5b C6b C7b C11b -179.2(6) . . . . ?
C9b C8b C7b C6b -0.8(6) . . . . ?
C9b C8b C7b C11b 177.5(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.262
_oxdiff_exptl_absorpt_empirical_full_min 0.362
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Xyl-14-FIB_123K
_database_code_depnum_ccdc_archive 'CCDC 2219137'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_chemical_formula_moiety         'C29 H35 Au N2, C6 F4 I2'
_chemical_formula_sum            'C35 H35 Au F4 I2 N2'
_chemical_formula_weight         1010.450
_chemical_oxdiff_formula         'Au I F N C H'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -4.01093 7.72880 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   16.5090(3)
_cell_length_b                   12.9598(2)
_cell_length_c                   16.9009(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.088(2)
_cell_angle_gamma                90
_cell_volume                     3491.35(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8523
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.3280
_cell_measurement_theta_min      5.3870
_exptl_absorpt_coefficient_mu    22.205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
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_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_description       prism
_exptl_crystal_F_000             1911.802
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.9984
_diffrn_reflns_Laue_measured_fraction_max 0.9594
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12338
_diffrn_reflns_point_group_measured_fraction_full 0.9984
_diffrn_reflns_point_group_measured_fraction_max 0.9594
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.27
_diffrn_reflns_theta_min         4.40
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9594
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  66.00   0.50    0.10    --  102.75 -57.00   0.00   60
  2  ω     32.00  68.00   0.50    0.10    --  102.75 -57.00 120.00   72
  3  ω    118.00 144.00   0.50    0.10    --  102.75  37.00-120.00   52
  4  ω     95.00 155.00   0.50    0.10    --  102.75  37.00-150.00  120
  5  ω     54.00  79.00   0.50    0.10    --  102.75-143.00-127.00   50
  6  ω     34.00  95.00   0.50    0.10    --  102.75 -99.00-150.00  122
  7  ω     37.00  78.00   0.50    0.10    --  102.75 -99.00-120.00   82
  8  ω     51.00  78.00   0.50    0.10    --   49.03-127.00  41.00   54
  9  ω     56.00 105.00   0.50    0.10    --  102.75 -99.00  60.00   98
 10  ω     31.00 105.00   0.50    0.10    --  102.75 -99.00  30.00  148
 11  ω    -13.00  23.00   0.50    0.10    --  -49.03  19.00 120.00   72
 12  ω    -11.00  24.00   0.50    0.10    --  -49.03  19.00 -30.00   70
 13  ω    -12.00  19.00   0.50    0.10    --  -49.03  19.00 -90.00   62
 14  ω    -14.00  23.00   0.50    0.10    --  -49.03  19.00-120.00   74
 15  ω    -12.00  19.00   0.50    0.10    --  -49.03  19.00-150.00   62
 16  ω    -58.00 -32.00   0.50    0.10    -- -102.00  57.00 -90.00   52
 17  ω    -86.00 -43.00   0.50    0.10    --  -49.03 127.00 117.00   86
 18  ω   -112.00 -71.00   0.50    0.10    -- -102.00 127.00 117.00   82
 19  ω   -102.00 -77.00   0.50    0.10    -- -102.00 143.00 -72.00   50
 20  ω    -65.00 -31.00   0.50    0.10    -- -102.00  57.00 -60.00   68
 21  ω   -172.00 -96.00   0.50    0.10    -- -102.00 -37.00  60.00  152
 22  ω   -148.00-123.00   0.50    0.10    -- -102.00-127.00  41.00   50
 23  ω   -102.00 -73.00   0.50    0.10    --  -49.03-127.00  41.00   58
 24  ω   -108.00 -82.00   0.50    0.10    --  -49.03-143.00-127.00   52
 25  ω   -115.00 -64.00   0.50    0.10    -- -102.00-143.00-127.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0843518000
_diffrn_orient_matrix_UB_12      -0.0207326000
_diffrn_orient_matrix_UB_13      0.0631006000
_diffrn_orient_matrix_UB_21      -0.0121719000
_diffrn_orient_matrix_UB_22      -0.1167874000
_diffrn_orient_matrix_UB_23      -0.0153807000
_diffrn_orient_matrix_UB_31      0.0456917000
_diffrn_orient_matrix_UB_32      0.0071230000
_diffrn_orient_matrix_UB_33      -0.0685078000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3310
_reflns_number_total             3520
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.7217
_refine_diff_density_min         -1.3279
_refine_diff_density_rms         0.1984
_refine_ls_d_res_high            0.7936
_refine_ls_d_res_low             10.0556
_refine_ls_goodness_of_fit_ref   1.0288
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3520
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.0260
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0898
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C15A \\sim C14A \\sim C13A \\sim C12A: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
2.a Secondary CH2 refined with riding coordinates:
 C2A(H2Aa,H2Ab)
2.b Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C5A(H5A), C14A(H14A), C15A(H15A)
2.c Idealised Me refined as rotating group:
 C11A(H11a,H11b,H11c), C9A(H9Aa,H9Ab,H9Ac), C16A(H16a,H16b,H16c), C10A(H10a,
 H10b,H10c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Au1A Au 0.5 0.37890(4) 0.75 0.0142(4) Uani 1.000000 2 S T P
I1D I 0.61808(5) 0.27577(6) 0.63120(4) 0.0267(4) Uani 1.000000 1 . . .
F5D F 0.90094(18) 0.3464(2) 0.53841(17) 0.0331(6) Uani 1.000000 1 . . .
F4D F 0.8007(2) 0.3666(2) 0.63713(17) 0.0343(7) Uani 1.000000 1 . . .
N1A N 0.5660(2) 0.5951(3) 0.7816(2) 0.0227(8) Uani 1.000000 1 . . .
C1A C 0.5 0.5363(5) 0.75 0.0185(12) Uani 1.000000 2 S T P
C1D C 0.6957(3) 0.2606(3) 0.5526(2) 0.0197(9) Uani 1.000000 1 . . .
C2D C 0.7738(3) 0.3083(3) 0.5694(3) 0.0213(9) Uani 1.000000 1 . . .
C3D C 0.8264(3) 0.2982(4) 0.5179(3) 0.0222(9) Uani 1.000000 1 . . .
C3A C 0.6473(3) 0.5552(3) 0.8212(3) 0.0212(9) Uani 1.000000 1 . . .
C8A C 0.6640(3) 0.5172(3) 0.9010(3) 0.0235(9) Uani 1.000000 1 . . .
C11A C 0.5964(3) 0.5163(4) 0.9465(3) 0.0301(11) Uani 1.000000 1 . . .
H11a H 0.5674(17) 0.5813(12) 0.939(2) 0.0452(16) Uiso 1.000000 1 GR . .
H11b H 0.5574(14) 0.462(2) 0.9257(17) 0.0452(16) Uiso 1.000000 1 GR . .
H11c H 0.6215(4) 0.505(3) 1.0038(4) 0.0452(16) Uiso 1.000000 1 GR . .
C7A C 0.7428(3) 0.4763(4) 0.9361(3) 0.0279(10) Uani 1.000000 1 . . .
H7A H 0.7542(3) 0.4503(4) 0.9892(3) 0.0335(12) Uiso 1.000000 1 R . .
C13A C 0.4396(4) 0.1674(4) 0.6901(3) 0.0323(12) Uani 1.000000 1 . U .
C2A C 0.5452(3) 0.7059(4) 0.7770(3) 0.0333(12) Uani 1.000000 1 . . .
H2Aa H 0.5822(3) 0.7448(4) 0.7519(3) 0.0399(14) Uiso 1.000000 1 R . .
H2Ab H 0.5483(3) 0.7342(4) 0.8309(3) 0.0399(14) Uiso 1.000000 1 R . .
C4A C 0.7093(3) 0.5534(3) 0.7776(3) 0.0238(9) Uani 1.000000 1 . . .
C6A C 0.8050(3) 0.4727(4) 0.8947(3) 0.0309(11) Uani 1.000000 1 . . .
C9A C 0.6911(4) 0.5942(5) 0.6914(3) 0.0377(12) Uani 1.000000 1 . . .
H9Aa H 0.6357(11) 0.574(3) 0.6615(9) 0.0566(18) Uiso 1.000000 1 GR . .
H9Ab H 0.695(3) 0.6682(5) 0.6927(3) 0.0566(18) Uiso 1.000000 1 GR . .
H9Ac H 0.7314(17) 0.567(3) 0.6649(10) 0.0566(18) Uiso 1.000000 1 GR . .
C5A C 0.7863(3) 0.5113(4) 0.8151(3) 0.0267(10) Uani 1.000000 1 . . .
H5A H 0.8272(3) 0.5086(4) 0.7863(3) 0.0320(12) Uiso 1.000000 1 R . .
C12A C 0.5 0.2200(5) 0.75 0.0253(15) Uani 1.000000 2 S TU P
C14A C 0.4412(5) 0.0586(4) 0.6903(5) 0.0500(18) Uani 1.000000 1 . U .
H14A H 0.4026(5) 0.0221(4) 0.6501(5) 0.060(2) Uiso 1.000000 1 R . .
C15A C 0.5 0.0058(6) 0.75 0.064(3) Uani 1.000000 2 S TU P
H15A H 0.5 -0.0660(6) 0.7499999999999999 0.077(4) Uiso 1.000000 2 RS T P
C16A C 0.3757(4) 0.2237(4) 0.6267(3) 0.0387(13) Uani 1.000000 1 . . .
H16a H 0.348(2) 0.273(2) 0.6526(4) 0.0581(19) Uiso 1.000000 1 GR . .
H16b H 0.4026(5) 0.258(3) 0.5903(16) 0.0581(19) Uiso 1.000000 1 GR . .
H16c H 0.3353(16) 0.1755(6) 0.5961(18) 0.0581(19) Uiso 1.000000 1 GR . .
C10A C 0.8905(4) 0.4266(5) 0.9328(4) 0.0443(14) Uani 1.000000 1 . . .
H10a H 0.9052(13) 0.438(3) 0.9909(5) 0.066(2) Uiso 1.000000 1 GR . .
H10b H 0.8891(9) 0.3538(8) 0.922(2) 0.066(2) Uiso 1.000000 1 GR . .
H10c H 0.9315(6) 0.459(3) 0.910(2) 0.066(2) Uiso 1.000000 1 GR . .

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Au1A -0.0 -0.000000025(15) -0.0 -0.0 -0.000000004(10) -0.0 -0.00000017(4) -0.0
0.000000004(13) 0.0
I1D -0.00000000(3) -0.00000009(2) -0.000000031(19) -0.00000004(3)
-0.000000078(15) -0.000000037(17) -0.00000030(7) -0.00000016(3)
-0.000000059(19) -0.00000009(3)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Au1A 0.000000008(2) -0.0 0.0000000079(10) -0.0000000067(9) -0.0
-0.0000000012(7) -0.0 0.0000000007(6) -0.0 -0.0000000009(8) -0.000000020(4)
-0.0 -0.0000000036(8) -0.0 -0.0000000027(17)
I1D 0.000000013(3) 0.0000000021(12) 0.0000000115(14) -0.0000000036(14)
0.0000000002(7) 0.0000000013(10) 0.0000000011(19) 0.0000000020(9)
0.0000000008(6) 0.0000000006(11) -0.000000015(6) -0.0000000017(17)
-0.0000000029(12) 0.0000000002(10) -0.000000005(2)


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
Au1A C1A 2.040(6) . ?
Au1A C12A 2.059(6) . ?
I1D C1D 2.081(4) . ?
F5D C3D 1.343(5) . ?
F4D C2D 1.347(5) . ?
N1A C1A 1.322(5) . ?
N1A C3A 1.432(6) . ?
N1A C2A 1.475(6) . ?
C1D C2D 1.391(6) . ?
C1D C3D 1.380(6) 7_656 ?
C2D C3D 1.387(6) . ?
C3A C8A 1.394(6) . ?
C3A C4A 1.408(6) . ?
C8A C11A 1.512(7) . ?
C8A C7A 1.387(7) . ?
C11A H11a 0.9600 . ?
C11A H11b 0.9600 . ?
C11A H11c 0.9600 . ?
C7A H7A 0.9300 . ?
C7A C6A 1.386(7) . ?
C13A C12A 1.400(6) . ?
C13A C14A 1.411(7) . ?
C13A C16A 1.484(9) . ?
C2A C2A 1.534(10) 2_656 ?
C2A H2Aa 0.9700 . ?
C2A H2Ab 0.9700 . ?
C4A C9A 1.505(7) . ?
C4A C5A 1.377(7) . ?
C6A C5A 1.393(7) . ?
C6A C10A 1.514(8) . ?
C9A H9Aa 0.9600 . ?
C9A H9Ab 0.9600 . ?
C9A H9Ac 0.9600 . ?
C5A H5A 0.9300 . ?
C14A H14A 0.9300 . ?
C14A C15A 1.385(9) . ?
C15A H15A 0.9300 . ?
C16A H16a 0.9600 . ?
C16A H16b 0.9600 . ?
C16A H16c 0.9600 . ?
C10A H10a 0.9600 . ?
C10A H10b 0.9600 . ?
C10A H10c 0.9600 . ?

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
C12A Au1A C1A 180.0 . . ?
C3A N1A C1A 123.7(4) . . ?
C2A N1A C1A 112.6(4) . . ?
C2A N1A C3A 123.6(4) . . ?
N1A C1A Au1A 125.2(3) . . ?
N1A C1A Au1A 125.2(3) 2_656 . ?
N1A C1A N1A 109.7(5) 2_656 . ?
C2D C1D I1D 121.3(3) . . ?
C3D C1D I1D 122.3(3) 7_656 . ?
C3D C1D C2D 116.3(4) 7_656 . ?
C1D C2D F4D 120.4(4) . . ?
C3D C2D F4D 117.7(4) . . ?
C3D C2D C1D 121.9(4) . . ?
C1D C3D F5D 119.9(4) 7_656 . ?
C2D C3D F5D 118.4(4) . . ?
C2D C3D C1D 121.7(4) . 7_656 ?
C8A C3A N1A 120.3(4) . . ?
C4A C3A N1A 118.8(4) . . ?
C4A C3A C8A 120.9(4) . . ?
C11A C8A C3A 120.6(4) . . ?
C7A C8A C3A 118.4(4) . . ?
C7A C8A C11A 120.9(4) . . ?
H11a C11A C8A 109.5 . . ?
H11b C11A C8A 109.5 . . ?
H11b C11A H11a 109.5 . . ?
H11c C11A C8A 109.5 . . ?
H11c C11A H11a 109.5 . . ?
H11c C11A H11b 109.5 . . ?
H7A C7A C8A 118.9(3) . . ?
C6A C7A C8A 122.2(4) . . ?
C6A C7A H7A 118.9(3) . . ?
C14A C13A C12A 118.4(6) . . ?
C16A C13A C12A 121.5(4) . . ?
C16A C13A C14A 120.1(5) . . ?
C2A C2A N1A 102.0(3) 2_656 . ?
H2Aa C2A N1A 111.4(3) . . ?
H2Ab C2A N1A 111.4(3) . . ?
H2Ab C2A H2Aa 109.2 . . ?
C9A C4A C3A 120.8(4) . . ?
C5A C4A C3A 118.3(4) . . ?
C5A C4A C9A 120.8(4) . . ?
C5A C6A C7A 117.9(5) . . ?
C10A C6A C7A 122.0(5) . . ?
C10A C6A C5A 120.0(5) . . ?
H9Aa C9A C4A 109.5 . . ?
H9Ab C9A C4A 109.5 . . ?
H9Ab C9A H9Aa 109.5 . . ?
H9Ac C9A C4A 109.5 . . ?
H9Ac C9A H9Aa 109.5 . . ?
H9Ac C9A H9Ab 109.5 . . ?
C6A C5A C4A 122.3(4) . . ?
H5A C5A C4A 118.9(3) . . ?
H5A C5A C6A 118.9(3) . . ?
C13A C12A Au1A 119.1(3) . . ?
C13A C12A Au1A 119.1(3) 2_656 . ?
C13A C12A C13A 121.7(6) 2_656 . ?
H14A C14A C13A 119.8(4) . . ?
C15A C14A C13A 120.4(6) . . ?
C15A C14A H14A 119.8(4) . . ?
C14A C15A C14A 120.8(8) 2_656 . ?
H15A C15A C14A 119.6(4) . . ?
H15A C15A C14A 119.6(4) . 2_656 ?
H16a C16A C13A 109.5 . . ?
H16b C16A C13A 109.5 . . ?
H16b C16A H16a 109.5 . . ?
H16c C16A C13A 109.5 . . ?
H16c C16A H16a 109.5 . . ?
H16c C16A H16b 109.5 . . ?
H10a C10A C6A 109.5 . . ?
H10b C10A C6A 109.5 . . ?
H10b C10A H10a 109.5 . . ?
H10c C10A C6A 109.5 . . ?
H10c C10A H10a 109.5 . . ?
H10c C10A H10b 109.5 . . ?

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
Au1A C1A N1A C3A -0.5(2) . . . . ?
Au1A C1A N1A C3A -0.5(2) . . 2_656 2_656 ?
Au1A C1A N1A C2A -176.3(3) . . . . ?
Au1A C1A N1A C2A -176.3(3) . . 2_656 2_656 ?
Au1A C12A C13A C14A 179.2(3) . . . . ?
Au1A C12A C13A C14A 179.2(3) . . 2_656 2_656 ?
Au1A C12A C13A C16A -0.0(3) . . 2_656 2_656 ?
Au1A C12A C13A C16A -0.0(3) . . . . ?
I1D C1D C2D F4D -0.7(4) . . . . ?
I1D C1D C2D C3D 179.5(3) . . . . ?
I1D C1D C3D F5D 1.3(4) . . 7_656 7_656 ?
I1D C1D C3D C2D -179.5(3) . . 7_656 7_656 ?
F5D C3D C1D C2D 179.8(4) . . 7_656 7_656 ?
F5D C3D C2D F4D 0.3(5) . . . . ?
F5D C3D C2D C1D -179.9(4) . . . . ?
F4D C2D C1D C3D -179.6(4) . . . 7_656 ?
F4D C2D C3D C1D 179.5(4) . . . 7_656 ?
N1A C1A N1A C3A 179.5(2) . . 2_656 2_656 ?
N1A C1A N1A C2A 3.7(3) . . 2_656 2_656 ?
N1A C3A C8A C11A 0.8(5) . . . . ?
N1A C3A C8A C7A 178.0(4) . . . . ?
N1A C3A C4A C9A 1.0(5) . . . . ?
N1A C3A C4A C5A -177.6(4) . . . . ?
N1A C2A C2A N1A 9.92(19) . . 2_656 2_656 ?
C1D C2D C3D C1D -0.6(4) . . . 7_656 ?
C1D C3D C2D C1D -0.6(4) 7_656 . . . ?
C3A C8A C7A C6A 0.5(5) . . . . ?
C3A C4A C5A C6A -1.3(5) . . . . ?
C8A C7A C6A C5A -0.4(6) . . . . ?
C8A C7A C6A C10A -179.2(5) . . . . ?
C7A C6A C5A C4A 0.8(6) . . . . ?
C13A C12A C13A C14A -0.8(3) . . 2_656 2_656 ?
C13A C12A C13A C16A 180.0(2) . . 2_656 2_656 ?
C13A C14A C15A C14A -0.9(8) . . . 2_656 ?
C4A C5A C6A C10A 179.6(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.760
_oxdiff_exptl_absorpt_empirical_full_min 0.518
loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C13A C12A 0.0400
C13A C14A 0.0400
C14A C15A 0.0400

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

data_2Ph-14-FIB_133K
_database_code_depnum_ccdc_archive 'CCDC 2219149'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_chemical_formula_moiety         'C33 H43 Au N2, C6 F4 I2'
_chemical_formula_sum            'C39 H43 Au F4 I2 N2'
_chemical_formula_weight         1066.559
_chemical_oxdiff_formula         'Au I F N C H'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -4.01093 7.72880 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   13.0739(1)
_cell_length_b                   14.9500(1)
_cell_length_c                   20.4687(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.803(1)
_cell_angle_gamma                90
_cell_volume                     3867.92(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20554
_cell_measurement_temperature    133
_cell_measurement_theta_max      76.0870
_cell_measurement_theta_min      3.4850
_exptl_absorpt_coefficient_mu    20.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
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_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       block
_exptl_crystal_F_000             2040.109
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9661
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28278
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9661
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.25
_diffrn_reflns_theta_min         3.64
_diffrn_ambient_temperature      133
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9661
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00 109.00   0.50    0.08    --   49.03  72.00-149.00  130
  2  ω    130.00 162.00   0.50    0.31    --  102.75  72.00-149.00   64
  3  ω     98.00 174.00   0.50    0.31    --  102.75  37.00 -30.00  152
  4  ω    -22.00  66.00   0.50    0.08    --   49.03 -72.00  80.00  176
  5  ω     31.00  91.00   0.50    0.31    --  102.75 -72.00  80.00  120
  6  ω     36.00  68.00   0.50    0.31    --  102.75 -57.00-120.00   64
  7  ω     31.00  68.00   0.50    0.31    --  102.75 -57.00-150.00   74
  8  ω     57.00  93.00   0.50    0.31    --  102.75 -99.00-120.00   72
  9  ω     62.00 109.00   0.50    0.31    --  102.75-125.00  90.00   94
 10  ω    -49.00 -21.00   0.50    0.08    --  -49.03  72.00-149.00   56
 11  ω    -18.00  22.00   0.50    0.08    --  -49.03  72.00-149.00   80
 12  ω    -14.00  19.00   0.50    0.08    --  -49.03  19.00-150.00   66
 13  ω    -14.00  22.00   0.50    0.08    --  -49.03  19.00   0.00   72
 14  ω    -62.00 -30.00   0.50    0.31    -- -102.00  57.00  30.00   64
 15  ω    -57.00 -30.00   0.50    0.31    -- -102.00  57.00  60.00   54
 16  ω    -61.00 -32.00   0.50    0.31    -- -102.00  57.00 -30.00   58
 17  ω    -96.00 -30.00   0.50    0.31    -- -102.00  72.00-149.00  132
 18  ω   -161.00-101.00   0.50    0.31    -- -102.00 -72.00  80.00  120
 19  ω   -167.00 -94.00   0.50    0.31    -- -102.00 -37.00 120.00  146
 20  ω   -174.00-107.00   0.50    0.31    -- -102.00 -37.00 150.00  134
 21  ω   -100.00 -75.00   0.50    0.08    --  -49.03 -72.00  80.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0736518000
_diffrn_orient_matrix_UB_12      -0.0685822000
_diffrn_orient_matrix_UB_13      0.0210030000
_diffrn_orient_matrix_UB_21      -0.0967243000
_diffrn_orient_matrix_UB_22      0.0470423000
_diffrn_orient_matrix_UB_23      -0.0459789000
_diffrn_orient_matrix_UB_31      0.0080518000
_diffrn_orient_matrix_UB_32      -0.0608598000
_diffrn_orient_matrix_UB_33      -0.0592278000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              -11
_reflns_number_gt                7135
_reflns_number_total             7812
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.4245
_refine_diff_density_min         -1.9216
_refine_diff_density_rms         0.1305
_refine_ls_d_res_high            0.7937
_refine_ls_d_res_low             12.1539
_refine_ls_goodness_of_fit_ref   1.0300
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     441
_refine_ls_number_reflns         7812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.0300
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+4.8251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0753
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C25A(H25A), C13A(H13A), C10A(H10A), C22A(H22A)
1.b Secondary CH2 refined with riding coordinates:
 C3A(H3Aa,H3Ab), C2A(H2Aa,H2Ab)
1.c Aromatic/amide H refined with riding coordinates:
 C30A(H30A), C18A(H18A), C19A(H19A), C31A(H31A), C32A(H32A), C20A(H20A),
 C33A(H33A), C7A(H7A), C29A(H29A), C8A(H8A), C6A(H6A)
1.d Idealised Me refined as rotating group:
 C26A(H26a,H26b,H26c), C24A(H24a,H24b,H24c), C27A(H27a,H27b,H27c), C23A(H23a,
 H23b,H23c), C14A(H14a,H14b,H14c), C11A(H11a,H11b,H11c), C15A(H15a,H15b,H15c),
 C12A(H12a,H12b,H12c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Au1A Au 0.442394(9) 0.755959(7) 0.472405(6) 0.01907(6) Uani 1.000000 .
I1D I 0.41922(2) 0.756217(15) 0.641652(13) 0.03604(8) Uani 1.000000 .
I2D I 0.24848(3) 0.752557(16) 0.938558(14) 0.04450(9) Uani 1.000000 .
F3D F 0.2831(2) 0.59579(14) 0.83949(12) 0.0469(6) Uani 1.000000 .
F4D F 0.3417(2) 0.59767(15) 0.72435(12) 0.0473(6) Uani 1.000000 .
N2A N 0.3154(2) 0.73457(16) 0.32981(13) 0.0179(5) Uani 1.000000 .
C30A C 0.7523(3) 0.7381(3) 0.6132(2) 0.0359(9) Uani 1.000000 .
H30A H 0.8008(3) 0.6930(3) 0.6301(2) 0.0431(10) Uiso 1.000000 R
F1D F 0.3864(2) 0.91087(15) 0.74228(13) 0.0519(6) Uani 1.000000 .
F2D F 0.3271(2) 0.90901(16) 0.85726(12) 0.0531(7) Uani 1.000000 .
C1A C 0.3120(2) 0.74023(17) 0.39424(16) 0.0186(6) Uani 1.000000 .
N1A N 0.2103(2) 0.74203(15) 0.39655(14) 0.0195(5) Uani 1.000000 .
C3A C 0.2096(2) 0.7320(2) 0.28208(16) 0.0213(6) Uani 1.000000 .
H3Aa H 0.1985(2) 0.7830(2) 0.25187(16) 0.0255(7) Uiso 1.000000 R
H3Ab H 0.1995(2) 0.6774(2) 0.25555(16) 0.0255(7) Uiso 1.000000 R
C18A C 0.5315(2) 0.6383(2) 0.26482(15) 0.0240(6) Uani 1.000000 .
H18A H 0.5600(2) 0.5827(2) 0.25899(15) 0.0288(7) Uiso 1.000000 R
C19A C 0.5725(2) 0.7137(2) 0.24267(16) 0.0257(6) Uani 1.000000 .
H19A H 0.6263(2) 0.7087(2) 0.22062(16) 0.0309(7) Uiso 1.000000 R
C21A C 0.4521(2) 0.8068(2) 0.28535(14) 0.0218(6) Uani 1.000000 .
C25A C 0.4182(3) 0.8998(2) 0.30188(17) 0.0280(7) Uani 1.000000 .
H25A H 0.3553(3) 0.8936(2) 0.31928(17) 0.0336(8) Uiso 1.000000 R
C31A C 0.7782(3) 0.8259(3) 0.62981(16) 0.0381(8) Uani 1.000000 .
H31A H 0.8444(3) 0.8403(3) 0.65748(16) 0.0457(10) Uiso 1.000000 R
C32A C 0.7056(3) 0.8921(3) 0.60525(17) 0.0364(8) Uani 1.000000 .
H32A H 0.7216(3) 0.9513(3) 0.61750(17) 0.0436(9) Uiso 1.000000 R
C4A C 0.1709(3) 0.7376(2) 0.45591(17) 0.0235(6) Uani 1.000000 .
C20A C 0.5332(2) 0.7980(2) 0.25336(15) 0.0254(6) Uani 1.000000 .
H20A H 0.5619(2) 0.8488(2) 0.23881(15) 0.0304(7) Uiso 1.000000 R
C2A C 0.1365(3) 0.7351(2) 0.32898(17) 0.0256(7) Uani 1.000000 .
H2Aa H 0.0941(3) 0.6812(2) 0.32500(17) 0.0308(8) Uiso 1.000000 R
H2Ab H 0.0900(3) 0.7867(2) 0.31939(17) 0.0308(8) Uiso 1.000000 R
C17A C 0.4482(2) 0.64294(19) 0.29588(15) 0.0208(6) Uani 1.000000 .
C4D C 0.3043(3) 0.7521(2) 0.85222(19) 0.0286(8) Uani 1.000000 .
C13A C 0.1881(3) 0.5674(2) 0.45282(19) 0.0346(8) Uani 1.000000 .
H13A H 0.2033(3) 0.5814(2) 0.40948(19) 0.0415(9) Uiso 1.000000 R
C26A C 0.3907(3) 0.9615(2) 0.24062(19) 0.0376(8) Uani 1.000000 .
H26a H 0.4512(8) 0.9677(15) 0.2225(9) 0.0564(12) Uiso 1.000000 GR
H26b H 0.3330(15) 0.9364(10) 0.2068(6) 0.0564(12) Uiso 1.000000 GR
H26c H 0.371(2) 1.0191(6) 0.2539(3) 0.0564(12) Uiso 1.000000 GR
C28A C 0.5797(2) 0.7820(2) 0.54353(14) 0.0217(6) Uani 1.000000 .
C10A C 0.1663(3) 0.9086(2) 0.45939(19) 0.0345(8) Uani 1.000000 .
H10A H 0.2106(3) 0.9008(2) 0.42776(19) 0.0414(9) Uiso 1.000000 R
C24A C 0.4845(4) 0.5301(3) 0.3878(2) 0.0447(9) Uani 1.000000 .
H24a H 0.5521(8) 0.517(2) 0.3796(4) 0.0670(14) Uiso 1.000000 GR
H24b H 0.4922(19) 0.5777(8) 0.4201(5) 0.0670(14) Uiso 1.000000 GR
H24c H 0.4579(12) 0.4777(12) 0.4051(8) 0.0670(14) Uiso 1.000000 GR
C5A C 0.1447(3) 0.8165(2) 0.48437(17) 0.0304(7) Uani 1.000000 .
C6D C 0.3395(3) 0.6755(2) 0.75687(18) 0.0300(7) Uani 1.000000 .
C16A C 0.4085(2) 0.7285(2) 0.30494(14) 0.0170(5) Uani 1.000000 .
C5D C 0.3097(3) 0.6743(2) 0.81634(17) 0.0308(7) Uani 1.000000 .
C22A C 0.4069(3) 0.5586(2) 0.32150(17) 0.0290(7) Uani 1.000000 .
H22A H 0.3392(3) 0.5729(2) 0.33122(17) 0.0347(8) Uiso 1.000000 R
C33A C 0.6082(3) 0.8703(2) 0.56205(15) 0.0272(6) Uani 1.000000 .
H33A H 0.5606(3) 0.9159(2) 0.54495(15) 0.0327(8) Uiso 1.000000 R
C9A C 0.1546(3) 0.6533(2) 0.48120(16) 0.0284(7) Uani 1.000000 .
C7A C 0.0797(4) 0.7269(3) 0.5634(2) 0.0428(9) Uani 1.000000 .
H7A H 0.0483(4) 0.7231(3) 0.5993(2) 0.0514(11) Uiso 1.000000 R
C1D C 0.3666(3) 0.7547(2) 0.72997(19) 0.0278(7) Uani 1.000000 .
C3D C 0.3316(3) 0.8312(2) 0.82528(18) 0.0333(7) Uani 1.000000 .
C27A C 0.5074(3) 0.9412(2) 0.35786(18) 0.0350(8) Uani 1.000000 .
H27a H 0.5191(15) 0.9050(10) 0.3978(5) 0.0525(11) Uiso 1.000000 GR
H27b H 0.5712(6) 0.9438(17) 0.3429(5) 0.0525(11) Uiso 1.000000 GR
H27c H 0.4875(9) 1.0005(7) 0.3678(10) 0.0525(11) Uiso 1.000000 GR
C23A C 0.3885(3) 0.4823(2) 0.2705(2) 0.0399(8) Uani 1.000000 .
H23a H 0.3403(18) 0.5015(7) 0.2292(5) 0.0598(13) Uiso 1.000000 GR
H23b H 0.4545(5) 0.4654(13) 0.2617(11) 0.0598(13) Uiso 1.000000 GR
H23c H 0.359(2) 0.4320(7) 0.2884(6) 0.0598(13) Uiso 1.000000 GR
C14A C 0.1024(3) 0.4955(3) 0.4405(2) 0.0435(9) Uani 1.000000 .
H14a H 0.0915(17) 0.4762(15) 0.4829(2) 0.0652(14) Uiso 1.000000 GR
H14b H 0.0376(7) 0.5196(7) 0.4129(13) 0.0652(14) Uiso 1.000000 GR
H14c H 0.1240(11) 0.4455(9) 0.4178(14) 0.0652(14) Uiso 1.000000 GR
C11A C 0.0628(4) 0.9533(3) 0.4210(3) 0.0551(11) Uani 1.000000 .
H11a H 0.0276(14) 0.9160(11) 0.3839(11) 0.0826(17) Uiso 1.000000 GR
H11b H 0.0179(12) 0.962(2) 0.4510(5) 0.0826(17) Uiso 1.000000 GR
H11c H 0.0781(4) 1.0103(11) 0.4042(15) 0.0826(17) Uiso 1.000000 GR
C2D C 0.3613(3) 0.8319(2) 0.76565(18) 0.0313(7) Uani 1.000000 .
C29A C 0.6543(3) 0.7168(2) 0.57129(15) 0.0262(6) Uani 1.000000 .
H29A H 0.6377(3) 0.6570(2) 0.56137(15) 0.0315(7) Uiso 1.000000 R
C8A C 0.1095(3) 0.6496(3) 0.53547(18) 0.0384(8) Uani 1.000000 .
H8A H 0.0990(3) 0.5943(3) 0.55352(18) 0.0461(10) Uiso 1.000000 R
C6A C 0.0968(3) 0.8091(3) 0.5377(2) 0.0410(9) Uani 1.000000 .
H6A H 0.0759(3) 0.8607(3) 0.5562(2) 0.0492(10) Uiso 1.000000 R
C15A C 0.2901(4) 0.5330(3) 0.5011(2) 0.0506(10) Uani 1.000000 .
H15a H 0.3439(8) 0.5781(9) 0.5069(13) 0.0758(16) Uiso 1.000000 GR
H15b H 0.2771(7) 0.519(2) 0.5440(6) 0.0758(16) Uiso 1.000000 GR
H15c H 0.3134(14) 0.4800(13) 0.4825(8) 0.0758(16) Uiso 1.000000 GR
C12A C 0.2273(5) 0.9661(3) 0.5179(2) 0.0597(13) Uani 1.000000 .
H12a H 0.1859(13) 0.974(2) 0.5501(10) 0.090(2) Uiso 1.000000 GR
H12b H 0.2929(14) 0.9372(12) 0.5394(12) 0.090(2) Uiso 1.000000 GR
H12c H 0.242(3) 1.0235(9) 0.5011(4) 0.090(2) Uiso 1.000000 GR


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
Au1A C1A 2.032(3) . ?
Au1A C28A 2.040(3) . ?
I1D C1D 2.092(4) . ?
I2D C4D 2.077(4) . ?
F3D C5D 1.344(4) . ?
F4D C6D 1.344(4) . ?
N2A C1A 1.333(4) . ?
N2A C3A 1.476(4) . ?
N2A C16A 1.438(4) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.376(5) . ?
C30A C29A 1.385(5) . ?
F1D C2D 1.345(4) . ?
F2D C3D 1.343(4) . ?
C1A N1A 1.342(4) . ?
N1A C4A 1.437(4) . ?
N1A C2A 1.474(4) . ?
C3A H3Aa 0.9700 . ?
C3A H3Ab 0.9700 . ?
C3A C2A 1.518(5) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.374(5) . ?
C18A C17A 1.396(4) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.399(5) . ?
C21A C25A 1.524(4) . ?
C21A C20A 1.387(4) . ?
C21A C16A 1.404(4) . ?
C25A H25A 0.9800 . ?
C25A C26A 1.524(5) . ?
C25A C27A 1.541(5) . ?
C31A H31A 0.9300 . ?
C31A C32A 1.374(6) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.391(5) . ?
C4A C5A 1.397(4) . ?
C4A C9A 1.399(5) . ?
C20A H20A 0.9300 . ?
C2A H2Aa 0.9700 . ?
C2A H2Ab 0.9700 . ?
C17A C16A 1.410(4) . ?
C17A C22A 1.516(4) . ?
C4D C5D 1.387(5) . ?
C4D C3D 1.390(5) . ?
C13A H13A 0.9800 . ?
C13A C9A 1.519(5) . ?
C13A C14A 1.526(5) . ?
C13A C15A 1.532(6) . ?
C26A H26a 0.9600 . ?
C26A H26b 0.9600 . ?
C26A H26c 0.9600 . ?
C28A C33A 1.397(4) . ?
C28A C29A 1.393(5) . ?
C10A H10A 0.9800 . ?
C10A C5A 1.520(5) . ?
C10A C11A 1.534(6) . ?
C10A C12A 1.524(5) . ?
C24A H24a 0.9600 . ?
C24A H24b 0.9600 . ?
C24A H24c 0.9600 . ?
C24A C22A 1.532(5) . ?
C5A C6A 1.395(5) . ?
C6D C5D 1.370(5) . ?
C6D C1D 1.389(5) . ?
C22A H22A 0.9800 . ?
C22A C23A 1.524(5) . ?
C33A H33A 0.9300 . ?
C9A C8A 1.386(5) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.389(6) . ?
C7A C6A 1.378(6) . ?
C1D C2D 1.377(5) . ?
C3D C2D 1.373(5) . ?
C27A H27a 0.9600 . ?
C27A H27b 0.9600 . ?
C27A H27c 0.9600 . ?
C23A H23a 0.9600 . ?
C23A H23b 0.9600 . ?
C23A H23c 0.9600 . ?
C14A H14a 0.9600 . ?
C14A H14b 0.9600 . ?
C14A H14c 0.9600 . ?
C11A H11a 0.9600 . ?
C11A H11b 0.9600 . ?
C11A H11c 0.9600 . ?
C29A H29A 0.9300 . ?
C8A H8A 0.9300 . ?
C6A H6A 0.9300 . ?
C15A H15a 0.9600 . ?
C15A H15b 0.9600 . ?
C15A H15c 0.9600 . ?
C12A H12a 0.9600 . ?
C12A H12b 0.9600 . ?
C12A H12c 0.9600 . ?

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
C28A Au1A C1A 173.13(12) . . ?
C3A N2A C1A 113.2(2) . . ?
C16A N2A C1A 126.8(2) . . ?
C16A N2A C3A 119.9(2) . . ?
C31A C30A H30A 119.9(2) . . ?
C29A C30A H30A 119.9(2) . . ?
C29A C30A C31A 120.2(4) . . ?
N2A C1A Au1A 123.6(2) . . ?
N1A C1A Au1A 127.5(2) . . ?
N1A C1A N2A 108.6(3) . . ?
C4A N1A C1A 126.9(3) . . ?
C2A N1A C1A 112.5(3) . . ?
C2A N1A C4A 120.0(3) . . ?
H3Aa C3A N2A 111.28(15) . . ?
H3Ab C3A N2A 111.28(15) . . ?
H3Ab C3A H3Aa 109.2 . . ?
C2A C3A N2A 102.4(2) . . ?
C2A C3A H3Aa 111.28(17) . . ?
C2A C3A H3Ab 111.28(17) . . ?
C19A C18A H18A 119.17(17) . . ?
C17A C18A H18A 119.17(17) . . ?
C17A C18A C19A 121.7(3) . . ?
H19A C19A C18A 120.09(17) . . ?
C20A C19A C18A 119.8(3) . . ?
C20A C19A H19A 120.09(19) . . ?
C20A C21A C25A 119.5(3) . . ?
C16A C21A C25A 122.3(3) . . ?
C16A C21A C20A 118.1(3) . . ?
H25A C25A C21A 108.28(16) . . ?
C26A C25A C21A 113.0(3) . . ?
C26A C25A H25A 108.28(19) . . ?
C27A C25A C21A 108.9(3) . . ?
C27A C25A H25A 108.28(18) . . ?
C27A C25A C26A 110.1(3) . . ?
H31A C31A C30A 120.2(2) . . ?
C32A C31A C30A 119.5(3) . . ?
C32A C31A H31A 120.2(2) . . ?
H32A C32A C31A 120.0(2) . . ?
C33A C32A C31A 119.9(3) . . ?
C33A C32A H32A 120.0(2) . . ?
C5A C4A N1A 119.5(3) . . ?
C9A C4A N1A 118.4(3) . . ?
C9A C4A C5A 122.0(3) . . ?
C21A C20A C19A 121.0(3) . . ?
H20A C20A C19A 119.51(19) . . ?
H20A C20A C21A 119.51(18) . . ?
C3A C2A N1A 103.2(3) . . ?
H2Aa C2A N1A 111.11(16) . . ?
H2Aa C2A C3A 111.11(17) . . ?
H2Ab C2A N1A 111.11(16) . . ?
H2Ab C2A C3A 111.11(17) . . ?
H2Ab C2A H2Aa 109.1 . . ?
C16A C17A C18A 117.5(3) . . ?
C22A C17A C18A 120.3(3) . . ?
C22A C17A C16A 122.2(3) . . ?
C5D C4D I2D 122.0(2) . . ?
C3D C4D I2D 121.1(3) . . ?
C3D C4D C5D 116.8(3) . . ?
C9A C13A H13A 108.07(18) . . ?
C14A C13A H13A 108.1(2) . . ?
C14A C13A C9A 112.8(3) . . ?
C15A C13A H13A 108.1(2) . . ?
C15A C13A C9A 109.0(3) . . ?
C15A C13A C14A 110.6(3) . . ?
H26a C26A C25A 109.5 . . ?
H26b C26A C25A 109.5 . . ?
H26b C26A H26a 109.5 . . ?
H26c C26A C25A 109.5 . . ?
H26c C26A H26a 109.5 . . ?
H26c C26A H26b 109.5 . . ?
C33A C28A Au1A 120.0(2) . . ?
C29A C28A Au1A 123.6(2) . . ?
C29A C28A C33A 116.1(3) . . ?
C5A C10A H10A 107.89(18) . . ?
C11A C10A H10A 107.9(2) . . ?
C11A C10A C5A 110.6(3) . . ?
C12A C10A H10A 107.9(2) . . ?
C12A C10A C5A 110.6(3) . . ?
C12A C10A C11A 111.9(4) . . ?
H24b C24A H24a 109.5 . . ?
H24c C24A H24a 109.5 . . ?
H24c C24A H24b 109.5 . . ?
C22A C24A H24a 109.5 . . ?
C22A C24A H24b 109.5 . . ?
C22A C24A H24c 109.5 . . ?
C10A C5A C4A 122.5(3) . . ?
C6A C5A C4A 117.8(3) . . ?
C6A C5A C10A 119.6(3) . . ?
C5D C6D F4D 118.4(3) . . ?
C1D C6D F4D 120.1(3) . . ?
C1D C6D C5D 121.5(3) . . ?
C21A C16A N2A 119.4(3) . . ?
C17A C16A N2A 118.5(3) . . ?
C17A C16A C21A 121.9(3) . . ?
C4D C5D F3D 119.5(3) . . ?
C6D C5D F3D 118.9(3) . . ?
C6D C5D C4D 121.6(3) . . ?
C24A C22A C17A 108.9(3) . . ?
H22A C22A C17A 108.01(16) . . ?
H22A C22A C24A 108.0(2) . . ?
C23A C22A C17A 113.2(3) . . ?
C23A C22A C24A 110.6(3) . . ?
C23A C22A H22A 108.01(19) . . ?
C28A C33A C32A 122.1(3) . . ?
H33A C33A C32A 119.0(2) . . ?
H33A C33A C28A 118.96(19) . . ?
C13A C9A C4A 122.3(3) . . ?
C8A C9A C4A 118.0(3) . . ?
C8A C9A C13A 119.7(3) . . ?
C8A C7A H7A 120.1(2) . . ?
C6A C7A H7A 120.1(2) . . ?
C6A C7A C8A 119.7(3) . . ?
C6D C1D I1D 121.7(3) . . ?
C2D C1D I1D 121.4(2) . . ?
C2D C1D C6D 116.9(3) . . ?
C4D C3D F2D 119.8(3) . . ?
C2D C3D F2D 119.0(3) . . ?
C2D C3D C4D 121.3(3) . . ?
H27a C27A C25A 109.5 . . ?
H27b C27A C25A 109.5 . . ?
H27b C27A H27a 109.5 . . ?
H27c C27A C25A 109.5 . . ?
H27c C27A H27a 109.5 . . ?
H27c C27A H27b 109.5 . . ?
H23a C23A C22A 109.5 . . ?
H23b C23A C22A 109.5 . . ?
H23b C23A H23a 109.5 . . ?
H23c C23A C22A 109.5 . . ?
H23c C23A H23a 109.5 . . ?
H23c C23A H23b 109.5 . . ?
H14a C14A C13A 109.5 . . ?
H14b C14A C13A 109.5 . . ?
H14b C14A H14a 109.5 . . ?
H14c C14A C13A 109.5 . . ?
H14c C14A H14a 109.5 . . ?
H14c C14A H14b 109.5 . . ?
H11a C11A C10A 109.5 . . ?
H11b C11A C10A 109.5 . . ?
H11b C11A H11a 109.5 . . ?
H11c C11A C10A 109.5 . . ?
H11c C11A H11a 109.5 . . ?
H11c C11A H11b 109.5 . . ?
C1D C2D F1D 119.8(3) . . ?
C3D C2D F1D 118.2(3) . . ?
C3D C2D C1D 122.0(3) . . ?
C28A C29A C30A 122.2(3) . . ?
H29A C29A C30A 118.9(2) . . ?
H29A C29A C28A 118.92(19) . . ?
C7A C8A C9A 121.2(3) . . ?
H8A C8A C9A 119.4(2) . . ?
H8A C8A C7A 119.4(2) . . ?
C7A C6A C5A 121.2(3) . . ?
H6A C6A C5A 119.4(2) . . ?
H6A C6A C7A 119.4(2) . . ?
H15a C15A C13A 109.5 . . ?
H15b C15A C13A 109.5 . . ?
H15b C15A H15a 109.5 . . ?
H15c C15A C13A 109.5 . . ?
H15c C15A H15a 109.5 . . ?
H15c C15A H15b 109.5 . . ?
H12a C12A C10A 109.5 . . ?
H12b C12A C10A 109.5 . . ?
H12b C12A H12a 109.5 . . ?
H12c C12A C10A 109.5 . . ?
H12c C12A H12a 109.5 . . ?
H12c C12A H12b 109.5 . . ?

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
Au1A C1A N2A C3A -174.5(2) . . . . ?
Au1A C1A N2A C16A 7.4(3) . . . . ?
Au1A C1A N1A C4A -13.5(3) . . . . ?
Au1A C1A N1A C2A 175.5(2) . . . . ?
Au1A C28A C33A C32A -173.6(2) . . . . ?
Au1A C28A C29A C30A 171.9(3) . . . . ?
I1D C1D C6D F4D -3.3(3) . . . . ?
I1D C1D C6D C5D 177.0(3) . . . . ?
I1D C1D C2D F1D 2.6(3) . . . . ?
I1D C1D C2D C3D -177.0(3) . . . . ?
I2D C4D C5D F3D -3.3(3) . . . . ?
I2D C4D C5D C6D 175.3(3) . . . . ?
I2D C4D C3D F2D 3.5(3) . . . . ?
I2D C4D C3D C2D -175.3(3) . . . . ?
F3D C5D C4D C3D -179.2(3) . . . . ?
F3D C5D C6D F4D -0.5(4) . . . . ?
F3D C5D C6D C1D 179.2(3) . . . . ?
F4D C6D C5D C4D -179.1(3) . . . . ?
F4D C6D C1D C2D 179.2(3) . . . . ?
N2A C1A N1A C4A 172.4(2) . . . . ?
N2A C1A N1A C2A 1.4(3) . . . . ?
N2A C3A C2A N1A 1.7(2) . . . . ?
N2A C16A C21A C25A 12.2(3) . . . . ?
N2A C16A C21A C20A -171.7(3) . . . . ?
N2A C16A C17A C18A 173.2(3) . . . . ?
N2A C16A C17A C22A -9.8(3) . . . . ?
C30A C31A C32A C33A -2.2(4) . . . . ?
C30A C29A C28A C33A -1.9(4) . . . . ?
F1D C2D C1D C6D -179.9(3) . . . . ?
F1D C2D C3D F2D 1.0(4) . . . . ?
F1D C2D C3D C4D 179.8(3) . . . . ?
F2D C3D C4D C5D 179.5(3) . . . . ?
F2D C3D C2D C1D -179.4(3) . . . . ?
C1A N1A C4A C5A 97.1(3) . . . . ?
C1A N1A C4A C9A -86.3(3) . . . . ?
C1A N1A C2A C3A -2.0(2) . . . . ?
N1A C4A C5A C10A -6.3(4) . . . . ?
N1A C4A C5A C6A 173.6(3) . . . . ?
N1A C4A C9A C13A 6.7(4) . . . . ?
N1A C4A C9A C8A -175.4(3) . . . . ?
C18A C19A C20A C21A -0.9(4) . . . . ?
C18A C17A C16A C21A -1.6(3) . . . . ?
C18A C17A C22A C24A 76.5(3) . . . . ?
C18A C17A C22A C23A -46.9(3) . . . . ?
C19A C20A C21A C25A 174.5(3) . . . . ?
C19A C20A C21A C16A -1.8(3) . . . . ?
C21A C16A C17A C22A 175.4(3) . . . . ?
C31A C32A C33A C28A 1.5(4) . . . . ?
C32A C33A C28A C29A 0.5(4) . . . . ?
C4A C5A C10A C11A 108.0(4) . . . . ?
C4A C5A C10A C12A -127.5(4) . . . . ?
C4A C5A C6A C7A 2.6(4) . . . . ?
C4A C9A C13A C14A -133.9(4) . . . . ?
C4A C9A C13A C15A 102.8(4) . . . . ?
C4A C9A C8A C7A 1.0(4) . . . . ?
C4D C5D C6D C1D 0.6(4) . . . . ?
C4D C3D C2D C1D -0.6(4) . . . . ?
C13A C9A C8A C7A 178.9(4) . . . . ?
C10A C5A C6A C7A -177.5(4) . . . . ?
C5A C6A C7A C8A -0.7(5) . . . . ?
C6D C1D C2D C3D 0.5(4) . . . . ?
C9A C8A C7A C6A -1.2(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.992
_oxdiff_exptl_absorpt_empirical_full_min 0.689
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Xyl-IPFB_123K
_database_code_depnum_ccdc_archive 'CCDC 2219140'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_chemical_formula_moiety         'C29 H35 Au N2, C6 F5 I'
_chemical_formula_sum            'C35 H35 Au F5 I N2'
_chemical_formula_weight         902.544
_chemical_oxdiff_formula         'Au I F N C H'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -4.01093 7.72880 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.6128(5)
_cell_length_b                   10.8509(3)
_cell_length_c                   17.3973(4)
_cell_angle_alpha                88.550(2)
_cell_angle_beta                 79.264(3)
_cell_angle_gamma                67.884(4)
_cell_volume                     1649.72(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9653
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.0340
_cell_measurement_theta_min      2.5870
_exptl_absorpt_coefficient_mu    16.197
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             867.527
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.9957
_diffrn_reflns_Laue_measured_fraction_max 0.9585
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20615
_diffrn_reflns_point_group_measured_fraction_full 0.9957
_diffrn_reflns_point_group_measured_fraction_max 0.9585
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.16
_diffrn_reflns_theta_min         2.59
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.6300
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    107.00 171.00   0.50    0.21    --  102.75  37.00  30.00  128
  2  ω    130.00 174.00   0.50    0.21    --  102.75  37.00 -90.00   88
  3  ω    103.00 129.00   0.50    0.21    --  102.75  37.00 -90.00   52
  4  ω     98.00 174.00   0.50    0.21    --  102.75  37.00-120.00  152
  5  ω    147.00 174.00   0.50    0.21    --  102.75  19.00-180.00   54
  6  ω     96.00 125.00   0.50    0.21    --  102.75  19.00-180.00   58
  7  ω    -12.00  16.00   0.50    0.05    --  -49.03  19.00 -30.00   56
  8  ω    -12.00  21.00   0.50    0.05    --  -49.03  19.00   0.00   66
  9  ω    -11.00  14.00   0.50    0.05    --  -49.03  19.00 -60.00   50
 10  ω    -17.00  57.00   0.50    0.05    --   49.03 -57.00-120.00  148
 11  ω     92.00 142.00   0.50    0.21    --  102.75 103.00 -55.00  100
 12  ω    -16.00  10.00   0.50    0.05    --   49.03 -19.00 -60.00   52
 13  ω    -23.00   5.00   0.50    0.05    --   49.03 -19.00 150.00   56
 14  ω     32.00  65.00   0.50    0.21    --  102.75-125.00 150.00   66
 15  ω     81.00 110.00   0.50    0.21    --  102.75-125.00 150.00   58
 16  ω     32.00  94.00   0.50    0.21    --  102.75 -99.00 -30.00  124
 17  ω     32.00 103.00   0.50    0.21    --  102.75 -99.00   0.00  142
 18  ω      5.00  83.00   0.50    0.05    --   49.03-103.00-157.00  156
 19  ω     76.00 101.00   0.50    0.21    --  102.75 -99.00 -90.00   50
 20  ω     58.00 106.00   0.50    0.21    --  102.75 -99.00-120.00   96
 21  ω     46.00 106.00   0.50    0.21    --  102.75-103.00-157.00  120
 22  ω     99.00 124.00   0.50    0.21    --  102.75 -77.00-180.00   50
 23  ω     31.00  92.00   0.50    0.21    --  102.75 -77.00-180.00  122
 24  ω     33.00  66.00   0.50    0.21    --  102.75 -57.00-120.00   66
 25  ω     36.00  61.00   0.50    0.21    --  102.75 -57.00   0.00   50
 26  ω     40.00  65.00   0.50    0.21    --  102.75 -57.00  90.00   50
 27  ω     38.00  69.00   0.50    0.21    --  102.75 -57.00 120.00   62
 28  ω   -164.00 -86.00   0.50    0.21    -- -102.00 -77.00-120.00  156
 29  ω   -117.00 -90.00   0.50    0.05    --  -49.03-125.00 -90.00   54
 30  ω   -152.00-104.00   0.50    0.21    -- -102.00-103.00-157.00   96
 31  ω   -120.00 -37.00   0.50    0.05    --  -49.03 -77.00-150.00  166
 32  ω    -58.00 -30.00   0.50    0.21    -- -102.00  57.00 -30.00   56
 33  ω    -64.00 -39.00   0.50    0.21    -- -102.00  57.00  30.00   50
 34  ω    -59.00 -33.00   0.50    0.21    -- -102.00  57.00  60.00   52
 35  ω    -61.00 -32.00   0.50    0.21    -- -102.00  57.00  90.00   58
 36  ω    -59.00 -33.00   0.50    0.21    -- -102.00  57.00 120.00   52
 37  ω    -57.00 -32.00   0.50    0.21    -- -102.00  57.00 150.00   50
 38  ω   -105.00 -70.00   0.50    0.21    -- -102.00 125.00  90.00   70
 39  ω   -108.00 -30.00   0.50    0.21    -- -102.00 125.00  30.00  156
 40  ω    -75.00 -48.00   0.50    0.21    -- -102.00 103.00 -55.00   54
 41  ω    -62.00   6.00   0.50    0.05    --  -49.03 103.00 -55.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1473480000
_diffrn_orient_matrix_UB_12      0.0281239000
_diffrn_orient_matrix_UB_13      -0.0241408000
_diffrn_orient_matrix_UB_21      0.0221250000
_diffrn_orient_matrix_UB_22      -0.0583364000
_diffrn_orient_matrix_UB_23      -0.0832400000
_diffrn_orient_matrix_UB_31      -0.0941070000
_diffrn_orient_matrix_UB_32      0.1391070000
_diffrn_orient_matrix_UB_33      -0.0251221000
_diffrn_oxdiff_digest_frames     
;
01004c75dcd14cc82ba29c24c89725a769000390ffb
;
_diffrn_oxdiff_digest_hkl        
;
014d05988c9aaba0f31845a7009b1b3f6ef4b4
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5993
_reflns_number_total             6621
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.4209
_refine_diff_density_min         -1.3749
_refine_diff_density_rms         0.2110
_refine_ls_d_res_high            0.7940
_refine_ls_d_res_low             17.0720
_refine_ls_goodness_of_fit_ref   1.0264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.0264
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1018P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1418
_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 Secondary CH2 refined with riding coordinates:
 C3D(H3Da,H3Db), C2D(H2Da,H2Db)
2.b Aromatic/amide H refined with riding coordinates:
 C6D(H6D), C24D(H24D), C15D(H15D), C17D(H17D), C26D(H26D), C25D(H25D), C8D(H8D)
2.c Idealised Me refined as rotating group:
 C21D(H21a,H21b,H21c), C10D(H10a,H10b,H10c), C11D(H11a,H11b,H11c), C20D(H20a,
 H20b,H20c), C19D(H19a,H19b,H19c), C29D(H29a,H29b,H29c), C28D(H28a,H28b,H28c),
 C12D(H12a,H12b,H12c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Au1D Au 0.60582(6) 0.34348(5) 0.68332(3) 0.0287(4) Uani 1.000000 .
I1A I 0.81831(12) 0.26705(10) 0.82440(5) 0.0399(4) Uani 1.000000 .
F1A F 1.1459(5) 0.0532(4) 0.8524(2) 0.0524(10) Uani 1.000000 .
F2A F 1.2700(5) -0.0109(4) 0.9814(3) 0.0596(11) Uani 1.000000 .
F5A F 0.6888(5) 0.3491(4) 1.0063(2) 0.0555(10) Uani 1.000000 .
F3A F 1.1027(6) 0.1068(5) 1.1233(3) 0.0652(12) Uani 1.000000 .
F4A F 0.8127(7) 0.2842(5) 1.1344(2) 0.0667(13) Uani 1.000000 .
N1D N 0.4851(6) 0.1745(6) 0.6065(3) 0.0397(11) Uani 1.000000 .
N2D N 0.3736(7) 0.2128(6) 0.7289(3) 0.0428(12) Uani 1.000000 .
C5D C 0.7258(7) 0.0699(6) 0.5175(3) 0.0377(12) Uani 1.000000 .
C6D C 0.8191(7) 0.0661(6) 0.4440(3) 0.0369(12) Uani 1.000000 .
H6D H 0.9172(7) -0.0035(6) 0.4315(3) 0.0443(14) Uiso 1.000000 R
C4D C 0.5851(7) 0.1745(6) 0.5341(3) 0.0373(12) Uani 1.000000 .
C13D C 0.3437(7) 0.2530(6) 0.8103(3) 0.0374(12) Uani 1.000000 .
C1A C 0.9149(7) 0.2059(6) 0.9248(3) 0.0359(12) Uani 1.000000 .
C16D C 0.2876(8) 0.3293(6) 0.9675(3) 0.0411(13) Uani 1.000000 .
C24D C 0.9416(9) 0.5222(8) 0.6160(5) 0.0551(18) Uani 1.000000 .
H24D H 1.0344(9) 0.4996(8) 0.5789(5) 0.066(2) Uiso 1.000000 R
C1D C 0.4796(17) 0.2310(14) 0.6741(9) 0.036(4) Uani 1.000000 .
C23D C 0.8646(8) 0.4337(7) 0.6265(4) 0.0422(14) Uani 1.000000 .
C7D C 0.7720(8) 0.1607(7) 0.3894(3) 0.0409(13) Uani 1.000000 .
C27D C 0.6691(9) 0.5867(6) 0.7235(4) 0.0469(15) Uani 1.000000 .
C22D C 0.7262(7) 0.4665(5) 0.6799(4) 0.0354(12) Uani 1.000000 .
C2A C 1.0620(7) 0.1141(6) 0.9205(4) 0.0410(13) Uani 1.000000 .
C15D C 0.1997(8) 0.4097(6) 0.9161(4) 0.0427(13) Uani 1.000000 .
H15D H 0.1192(8) 0.4914(6) 0.9359(4) 0.0512(16) Uiso 1.000000 R
C14D C 0.2269(8) 0.3734(6) 0.8369(3) 0.0389(13) Uani 1.000000 .
C17D C 0.4009(8) 0.2101(6) 0.9386(4) 0.0413(13) Uani 1.000000 .
H17D H 0.4603(8) 0.1542(6) 0.9731(4) 0.0495(16) Uiso 1.000000 R
C3A C 1.1282(8) 0.0805(7) 0.9869(4) 0.0476(16) Uani 1.000000 .
C18D C 0.4312(7) 0.1690(6) 0.8599(4) 0.0390(12) Uani 1.000000 .
C26D C 0.7512(11) 0.6714(6) 0.7115(5) 0.058(2) Uani 1.000000 .
H26D H 0.7123(11) 0.7535(6) 0.7412(5) 0.070(2) Uiso 1.000000 R
C5A C 0.8966(9) 0.2293(7) 1.0643(4) 0.0467(15) Uani 1.000000 .
C21D C 0.1353(9) 0.4647(8) 0.7819(4) 0.0515(17) Uani 1.000000 .
H21a H 0.2042(13) 0.489(5) 0.741(2) 0.077(3) Uiso 1.000000 GR
H21b H 0.082(6) 0.419(2) 0.758(3) 0.077(3) Uiso 1.000000 GR
H21c H 0.060(5) 0.546(3) 0.8112(8) 0.077(3) Uiso 1.000000 GR
C10D C 0.7782(9) -0.0356(7) 0.5746(4) 0.0534(17) Uani 1.000000 .
H10a H 0.711(4) -0.086(4) 0.583(3) 0.080(3) Uiso 1.000000 GR
H10b H 0.884(3) -0.096(4) 0.5540(17) 0.080(3) Uiso 1.000000 GR
H10c H 0.774(7) 0.0063(8) 0.6247(12) 0.080(3) Uiso 1.000000 GR
C6A C 0.8327(8) 0.2624(6) 0.9975(4) 0.0439(14) Uani 1.000000 .
C4A C 1.0429(9) 0.1397(7) 1.0585(4) 0.0496(16) Uani 1.000000 .
C3D C 0.3022(10) 0.1292(10) 0.6984(5) 0.057(2) Uani 1.000000 .
H3Da H 0.3280(10) 0.0426(10) 0.7236(5) 0.069(2) Uiso 1.000000 R
H3Db H 0.1896(10) 0.1751(10) 0.7071(5) 0.069(2) Uiso 1.000000 R
C2D C 0.3725(9) 0.1104(9) 0.6110(4) 0.0535(17) Uani 1.000000 .
H2Da H 0.2946(9) 0.1555(9) 0.5788(4) 0.064(2) Uiso 1.000000 R
H2Db H 0.4231(9) 0.0148(9) 0.5941(4) 0.064(2) Uiso 1.000000 R
C9D C 0.5351(8) 0.2742(7) 0.4821(4) 0.0480(15) Uani 1.000000 .
C11D C 0.8699(9) 0.1504(8) 0.3096(4) 0.0517(16) Uani 1.000000 .
H11a H 0.9751(17) 0.090(5) 0.3104(10) 0.077(2) Uiso 1.000000 GR
H11b H 0.829(4) 0.116(6) 0.2709(7) 0.077(2) Uiso 1.000000 GR
H11c H 0.869(6) 0.2386(13) 0.2954(16) 0.077(2) Uiso 1.000000 GR
C25D C 0.8843(10) 0.6393(8) 0.6586(5) 0.059(2) Uani 1.000000 .
H25D H 0.9369(10) 0.6986(8) 0.6516(5) 0.071(2) Uiso 1.000000 R
C8D C 0.6319(9) 0.2641(8) 0.4097(4) 0.0509(16) Uani 1.000000 .
H8D H 0.6000(9) 0.3307(8) 0.3732(4) 0.061(2) Uiso 1.000000 R
C20D C 0.5547(10) 0.0361(8) 0.8290(5) 0.061(2) Uani 1.000000 .
H20a H 0.512(2) -0.013(3) 0.800(3) 0.091(3) Uiso 1.000000 GR
H20b H 0.639(4) 0.0508(8) 0.794(3) 0.091(3) Uiso 1.000000 GR
H20c H 0.593(6) -0.015(3) 0.8729(6) 0.091(3) Uiso 1.000000 GR
C19D C 0.2585(11) 0.3730(8) 1.0526(4) 0.0566(18) Uani 1.000000 .
H19a H 0.342(4) 0.398(6) 1.0624(9) 0.085(3) Uiso 1.000000 GR
H19b H 0.162(4) 0.450(4) 1.0653(10) 0.085(3) Uiso 1.000000 GR
H19c H 0.253(7) 0.300(2) 1.0856(4) 0.085(3) Uiso 1.000000 GR
C29D C 0.5257(11) 0.6257(8) 0.7812(5) 0.064(2) Uani 1.000000 .
H29a H 0.443(2) 0.627(7) 0.7553(9) 0.096(3) Uiso 1.000000 GR
H29b H 0.537(3) 0.561(4) 0.822(2) 0.096(3) Uiso 1.000000 GR
H29c H 0.501(4) 0.715(3) 0.804(3) 0.096(3) Uiso 1.000000 GR
C28D C 0.9310(8) 0.3045(7) 0.5781(5) 0.0533(17) Uani 1.000000 .
H28a H 1.021(4) 0.302(3) 0.540(3) 0.080(3) Uiso 1.000000 GR
H28b H 0.961(7) 0.2298(7) 0.6124(6) 0.080(3) Uiso 1.000000 GR
H28c H 0.854(2) 0.297(3) 0.550(3) 0.080(3) Uiso 1.000000 GR
C12D C 0.3847(10) 0.3873(11) 0.5031(6) 0.080(3) Uani 1.000000 .
H12a H 0.3030(14) 0.3527(12) 0.516(6) 0.120(5) Uiso 1.000000 GR
H12b H 0.385(4) 0.439(6) 0.549(4) 0.120(5) Uiso 1.000000 GR
H12c H 0.368(5) 0.445(5) 0.459(2) 0.120(5) Uiso 1.000000 GR

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Au1D 0.00000047(13) -0.00000079(7) -0.00000019(4) 0.00000083(7) 0.00000016(2)
0.000000075(17) -0.00000120(9) -0.00000018(3) -0.000000146(14) 0.000000108(15)
I1A -0.0000009(3) 0.00000078(15) 0.00000029(7) -0.00000091(13) 0.00000022(5)
-0.00000015(3) 0.00000115(18) -0.00000057(5) 0.00000012(3) 0.00000004(3)
C1D 0.000004(4) 0.000001(2) -0.0000004(13) -0.000000(2) 0.0000007(7)
-0.0000009(6) 0.000002(3) 0.0000005(8) -0.0000009(5) -0.0000002(5)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Au1D -0.00000019(2) 0.000000070(10) -0.000000032(5) -0.000000038(7)
0.000000020(3) 0.000000002(2) 0.000000029(7) -0.000000014(2) -0.0000000119(12)
-0.0000000072(12) -0.000000104(12) 0.000000018(3) -0.0000000101(13)
0.0000000048(9) -0.0000000131(12)
I1A -0.00000022(3) 0.000000101(16) -0.000000021(9) -0.000000057(12)
0.000000002(4) -0.000000008(3) 0.000000029(12) 0.000000007(4) -0.0000000056(19)
-0.0000000044(18) -0.000000092(19) -0.000000012(5) -0.000000010(2)
-0.0000000004(14) -0.0000000204(16)
C1D -0.0000006(4) -0.0000001(3) -0.00000006(14) 0.0000004(2) -0.00000010(7)
0.00000008(6) -0.0000001(2) 0.00000008(6) -0.00000002(3) -0.00000002(3)
-0.0000000(3) 0.00000003(7) -0.00000005(3) 0.00000001(2) 0.00000000(3)


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
Au1D C1D 2.046(14) . ?
Au1D C22D 2.064(5) . ?
I1A C1A 2.106(6) . ?
F1A C2A 1.333(8) . ?
F2A C3A 1.338(9) . ?
F5A C6A 1.331(8) . ?
F3A C4A 1.340(8) . ?
F4A C5A 1.341(8) . ?
N1D C4D 1.435(7) . ?
N1D C1D 1.323(15) . ?
N1D C2D 1.482(8) . ?
N2D C13D 1.436(8) . ?
N2D C1D 1.329(15) . ?
N2D C3D 1.486(8) . ?
C5D C6D 1.410(8) . ?
C5D C4D 1.385(9) . ?
C5D C10D 1.498(9) . ?
C6D H6D 0.9500 . ?
C6D C7D 1.386(9) . ?
C4D C9D 1.392(9) . ?
C13D C14D 1.383(9) . ?
C13D C18D 1.392(9) . ?
C1A C2A 1.379(9) . ?
C1A C6A 1.378(9) . ?
C16D C15D 1.401(9) . ?
C16D C17D 1.371(9) . ?
C16D C19D 1.509(9) . ?
C24D H24D 0.9500 . ?
C24D C23D 1.406(10) . ?
C24D C25D 1.356(13) . ?
C23D C22D 1.401(9) . ?
C23D C28D 1.506(10) . ?
C7D C11D 1.507(8) . ?
C7D C8D 1.379(10) . ?
C27D C22D 1.390(9) . ?
C27D C26D 1.410(11) . ?
C27D C29D 1.467(12) . ?
C2A C3A 1.396(9) . ?
C15D H15D 0.9500 . ?
C15D C14D 1.393(8) . ?
C14D C21D 1.510(8) . ?
C17D H17D 0.9500 . ?
C17D C18D 1.394(9) . ?
C3A C4A 1.378(11) . ?
C18D C20D 1.514(10) . ?
C26D H26D 0.9500 . ?
C26D C25D 1.358(13) . ?
C5A C6A 1.392(9) . ?
C5A C4A 1.362(11) . ?
C21D H21a 0.9800 . ?
C21D H21b 0.9800 . ?
C21D H21c 0.9800 . ?
C10D H10a 0.9800 . ?
C10D H10b 0.9800 . ?
C10D H10c 0.9800 . ?
C3D H3Da 0.9900 . ?
C3D H3Db 0.9900 . ?
C3D C2D 1.530(10) . ?
C2D H2Da 0.9900 . ?
C2D H2Db 0.9900 . ?
C9D C8D 1.399(10) . ?
C9D C12D 1.490(11) . ?
C11D H11a 0.9800 . ?
C11D H11b 0.9800 . ?
C11D H11c 0.9800 . ?
C25D H25D 0.9500 . ?
C8D H8D 0.9500 . ?
C20D H20a 0.9800 . ?
C20D H20b 0.9800 . ?
C20D H20c 0.9800 . ?
C19D H19a 0.9800 . ?
C19D H19b 0.9800 . ?
C19D H19c 0.9800 . ?
C29D H29a 0.9800 . ?
C29D H29b 0.9800 . ?
C29D H29c 0.9800 . ?
C28D H28a 0.9800 . ?
C28D H28b 0.9800 . ?
C28D H28c 0.9800 . ?
C12D H12a 0.9800 . ?
C12D H12b 0.9800 . ?
C12D H12c 0.9800 . ?

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
C22D Au1D C1D 173.0(4) . . ?
C1D N1D C4D 125.7(8) . . ?
C2D N1D C4D 121.2(5) . . ?
C2D N1D C1D 113.1(8) . . ?
C1D N2D C13D 125.1(8) . . ?
C3D N2D C13D 122.7(5) . . ?
C3D N2D C1D 111.7(8) . . ?
C4D C5D C6D 117.1(5) . . ?
C10D C5D C6D 120.9(6) . . ?
C10D C5D C4D 122.0(6) . . ?
H6D C6D C5D 119.0(4) . . ?
C7D C6D C5D 122.0(6) . . ?
C7D C6D H6D 119.0(4) . . ?
C5D C4D N1D 117.5(5) . . ?
C9D C4D N1D 119.6(6) . . ?
C9D C4D C5D 122.8(6) . . ?
C14D C13D N2D 118.6(5) . . ?
C18D C13D N2D 119.1(6) . . ?
C18D C13D C14D 122.3(5) . . ?
C2A C1A I1A 122.2(4) . . ?
C6A C1A I1A 119.9(5) . . ?
C6A C1A C2A 117.9(6) . . ?
C17D C16D C15D 118.4(6) . . ?
C19D C16D C15D 120.8(6) . . ?
C19D C16D C17D 120.8(6) . . ?
C23D C24D H24D 119.8(5) . . ?
C25D C24D H24D 119.8(5) . . ?
C25D C24D C23D 120.5(8) . . ?
N1D C1D Au1D 121.9(10) . . ?
N2D C1D Au1D 127.8(10) . . ?
N2D C1D N1D 110.0(10) . . ?
C22D C23D C24D 120.5(7) . . ?
C28D C23D C24D 119.2(7) . . ?
C28D C23D C22D 120.3(6) . . ?
C11D C7D C6D 121.1(6) . . ?
C8D C7D C6D 118.3(6) . . ?
C8D C7D C11D 120.6(6) . . ?
C26D C27D C22D 118.9(7) . . ?
C29D C27D C22D 121.0(7) . . ?
C29D C27D C26D 120.1(7) . . ?
C23D C22D Au1D 118.7(4) . . ?
C27D C22D Au1D 122.6(5) . . ?
C27D C22D C23D 118.5(6) . . ?
C1A C2A F1A 120.8(6) . . ?
C3A C2A F1A 117.5(6) . . ?
C3A C2A C1A 121.7(6) . . ?
H15D C15D C16D 119.0(4) . . ?
C14D C15D C16D 121.9(6) . . ?
C14D C15D H15D 119.0(4) . . ?
C15D C14D C13D 117.5(5) . . ?
C21D C14D C13D 121.6(6) . . ?
C21D C14D C15D 120.9(6) . . ?
H17D C17D C16D 119.2(3) . . ?
C18D C17D C16D 121.7(6) . . ?
C18D C17D H17D 119.2(4) . . ?
C2A C3A F2A 120.5(7) . . ?
C4A C3A F2A 120.7(6) . . ?
C4A C3A C2A 118.8(7) . . ?
C17D C18D C13D 118.2(6) . . ?
C20D C18D C13D 120.6(6) . . ?
C20D C18D C17D 121.2(6) . . ?
H26D C26D C27D 119.0(5) . . ?
C25D C26D C27D 122.1(7) . . ?
C25D C26D H26D 119.0(4) . . ?
C6A C5A F4A 119.7(7) . . ?
C4A C5A F4A 120.4(6) . . ?
C4A C5A C6A 119.9(6) . . ?
H21a C21D C14D 109.5 . . ?
H21b C21D C14D 109.5 . . ?
H21b C21D H21a 109.5 . . ?
H21c C21D C14D 109.5 . . ?
H21c C21D H21a 109.5 . . ?
H21c C21D H21b 109.5 . . ?
H10a C10D C5D 109.5 . . ?
H10b C10D C5D 109.5 . . ?
H10b C10D H10a 109.5 . . ?
H10c C10D C5D 109.5 . . ?
H10c C10D H10a 109.5 . . ?
H10c C10D H10b 109.5 . . ?
C1A C6A F5A 121.2(6) . . ?
C5A C6A F5A 117.7(6) . . ?
C5A C6A C1A 121.2(6) . . ?
C3A C4A F3A 119.9(7) . . ?
C5A C4A F3A 119.5(7) . . ?
C5A C4A C3A 120.6(6) . . ?
H3Da C3D N2D 111.1(4) . . ?
H3Db C3D N2D 111.1(4) . . ?
H3Db C3D H3Da 109.1 . . ?
C2D C3D N2D 103.1(6) . . ?
C2D C3D H3Da 111.1(5) . . ?
C2D C3D H3Db 111.1(5) . . ?
C3D C2D N1D 101.7(5) . . ?
H2Da C2D N1D 111.4(4) . . ?
H2Da C2D C3D 111.4(5) . . ?
H2Db C2D N1D 111.4(4) . . ?
H2Db C2D C3D 111.4(5) . . ?
H2Db C2D H2Da 109.3 . . ?
C8D C9D C4D 117.4(6) . . ?
C12D C9D C4D 121.1(6) . . ?
C12D C9D C8D 121.5(6) . . ?
H11a C11D C7D 109.5 . . ?
H11b C11D C7D 109.5 . . ?
H11b C11D H11a 109.5 . . ?
H11c C11D C7D 109.5 . . ?
H11c C11D H11a 109.5 . . ?
H11c C11D H11b 109.5 . . ?
C26D C25D C24D 119.6(7) . . ?
H25D C25D C24D 120.2(5) . . ?
H25D C25D C26D 120.2(4) . . ?
C9D C8D C7D 122.3(6) . . ?
H8D C8D C7D 118.9(4) . . ?
H8D C8D C9D 118.9(4) . . ?
H20a C20D C18D 109.5 . . ?
H20b C20D C18D 109.5 . . ?
H20b C20D H20a 109.5 . . ?
H20c C20D C18D 109.5 . . ?
H20c C20D H20a 109.5 . . ?
H20c C20D H20b 109.5 . . ?
H19a C19D C16D 109.5 . . ?
H19b C19D C16D 109.5 . . ?
H19b C19D H19a 109.5 . . ?
H19c C19D C16D 109.5 . . ?
H19c C19D H19a 109.5 . . ?
H19c C19D H19b 109.5 . . ?
H29a C29D C27D 109.5 . . ?
H29b C29D C27D 109.5 . . ?
H29b C29D H29a 109.5 . . ?
H29c C29D C27D 109.5 . . ?
H29c C29D H29a 109.5 . . ?
H29c C29D H29b 109.5 . . ?
H28a C28D C23D 109.5 . . ?
H28b C28D C23D 109.5 . . ?
H28b C28D H28a 109.5 . . ?
H28c C28D C23D 109.5 . . ?
H28c C28D H28a 109.5 . . ?
H28c C28D H28b 109.5 . . ?
H12a C12D C9D 109.5 . . ?
H12b C12D C9D 109.5 . . ?
H12b C12D H12a 109.5 . . ?
H12c C12D C9D 109.5 . . ?
H12c C12D H12a 109.5 . . ?
H12c C12D H12b 109.5 . . ?

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
Au1D C1D N1D C4D 5.2(13) . . . . ?
Au1D C1D N1D C2D -173.6(8) . . . . ?
Au1D C1D N2D C13D -10.5(14) . . . . ?
Au1D C1D N2D C3D 177.3(9) . . . . ?
Au1D C22D C23D C24D 172.9(5) . . . . ?
Au1D C22D C23D C28D -5.8(6) . . . . ?
Au1D C22D C27D C26D -173.2(5) . . . . ?
Au1D C22D C27D C29D 6.7(6) . . . . ?
I1A C1A C2A F1A -4.7(5) . . . . ?
I1A C1A C2A C3A 176.0(5) . . . . ?
I1A C1A C6A F5A 4.5(5) . . . . ?
I1A C1A C6A C5A -176.4(5) . . . . ?
F1A C2A C1A C6A 178.1(5) . . . . ?
F1A C2A C3A F2A -0.8(6) . . . . ?
F1A C2A C3A C4A -178.5(6) . . . . ?
F2A C3A C2A C1A 178.6(5) . . . . ?
F2A C3A C4A F3A 0.8(7) . . . . ?
F2A C3A C4A C5A -177.7(6) . . . . ?
F5A C6A C1A C2A -178.2(6) . . . . ?
F5A C6A C5A F4A 0.4(7) . . . . ?
F5A C6A C5A C4A 179.1(6) . . . . ?
F3A C4A C3A C2A 178.5(6) . . . . ?
F3A C4A C5A F4A -0.2(7) . . . . ?
F3A C4A C5A C6A -178.9(6) . . . . ?
F4A C5A C6A C1A -178.8(6) . . . . ?
F4A C5A C4A C3A 178.3(6) . . . . ?
N1D C4D C5D C6D 175.9(5) . . . . ?
N1D C4D C5D C10D -4.0(7) . . . . ?
N1D C4D C9D C8D -175.1(6) . . . . ?
N1D C4D C9D C12D 5.2(9) . . . . ?
N1D C1D N2D C13D 175.6(6) . . . . ?
N1D C1D N2D C3D 3.3(12) . . . . ?
N1D C2D C3D N2D 5.6(6) . . . . ?
N2D C13D C14D C15D 179.7(6) . . . . ?
N2D C13D C14D C21D -2.3(7) . . . . ?
N2D C13D C18D C17D 179.6(6) . . . . ?
N2D C13D C18D C20D -1.0(7) . . . . ?
C5D C6D C7D C11D -176.6(6) . . . . ?
C5D C6D C7D C8D 2.6(7) . . . . ?
C5D C4D C9D C8D 1.6(7) . . . . ?
C5D C4D C9D C12D -178.2(8) . . . . ?
C6D C7D C8D C9D -1.7(8) . . . . ?
C4D C9D C8D C7D -0.3(8) . . . . ?
C13D C14D C15D C16D 0.9(7) . . . . ?
C13D C18D C17D C16D 0.6(7) . . . . ?
C1A C2A C3A C4A 0.8(7) . . . . ?
C1A C6A C5A C4A -0.1(8) . . . . ?
C16D C15D C14D C21D -177.2(6) . . . . ?
C16D C17D C18D C20D -178.9(7) . . . . ?
C24D C23D C22D C27D -1.5(7) . . . . ?
C24D C25D C26D C27D -0.3(8) . . . . ?
C23D C22D C27D C26D 0.9(7) . . . . ?
C23D C22D C27D C29D -179.2(6) . . . . ?
C7D C8D C9D C12D 179.5(9) . . . . ?
C2A C3A C4A C5A 0.0(7) . . . . ?
C3A C4A C5A C6A -0.4(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.435
_oxdiff_exptl_absorpt_empirical_full_min 0.442
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Mes-14-FIB_123K
_database_code_depnum_ccdc_archive 'CCDC 2219135'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_chemical_formula_moiety         'C30 H37 Au N2, C6 F4 I2'
_chemical_formula_sum            'C36 H37 Au F4 I2 N2'
_chemical_formula_weight         1024.478
_chemical_oxdiff_formula         'Au I F N C H'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -4.01093 7.72880 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   16.3119(2)
_cell_length_b                   13.8965(1)
_cell_length_c                   16.6717(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.950(1)
_cell_angle_gamma                90
_cell_volume                     3614.95(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20062
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.3050
_cell_measurement_theta_min      4.2480
_exptl_absorpt_coefficient_mu    21.456
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_description       prism
_exptl_crystal_F_000             1943.879
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9798
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22452
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9798
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.46
_diffrn_reflns_theta_min         4.26
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9798
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    118.00 144.00   0.50    0.22    --  102.75  37.00  30.00   52
  2  ω    138.00 174.00   0.50    0.22    --  102.75  37.00 -30.00   72
  3  ω     95.00 135.00   0.50    0.22    --  102.75  37.00 -30.00   80
  4  ω     95.00 171.00   0.50    0.22    --  102.75  37.00   0.00  152
  5  ω    116.00 174.00   0.50    0.22    --  102.75  37.00 -60.00  116
  6  ω    105.00 165.00   0.50    0.22    --  102.75  37.00-120.00  120
  7  ω     96.00 138.00   0.50    0.22    --  102.75  19.00-180.00   84
  8  ω    -61.00  21.00   0.50    0.06    --  -49.03  57.00-150.00  164
  9  ω     -2.00  24.00   0.50    0.06    --  -49.03  19.00 -90.00   52
 10  ω    -14.00  11.00   0.50    0.06    --  -49.03  19.00 120.00   50
 11  ω     31.00  63.00   0.50    0.22    --  102.75 -57.00-180.00   64
 12  ω     43.00  69.00   0.50    0.22    --  102.75 -57.00-150.00   52
 13  ω     32.00  61.00   0.50    0.22    --  102.75 -57.00 -60.00   58
 14  ω     35.00  69.00   0.50    0.22    --  102.75 -57.00 120.00   68
 15  ω     32.00  69.00   0.50    0.22    --  102.75 -57.00 150.00   74
 16  ω    -23.00  12.00   0.50    0.06    --   49.03 -19.00  90.00   70
 17  ω    -17.00  10.00   0.50    0.06    --   49.03 -19.00 -60.00   54
 18  ω    -23.00  17.00   0.50    0.06    --   49.03 -19.00 -90.00   80
 19  ω    -13.00  13.00   0.50    0.06    --   49.03 -19.00-180.00   52
 20  ω    118.00 149.00   0.50    0.22    --  102.75 111.00 -93.00   62
 21  ω     76.00 106.00   0.50    0.22    --  102.75 -99.00  90.00   60
 22  ω     31.00  59.00   0.50    0.22    --  102.75 -99.00  90.00   56
 23  ω     35.00 111.00   0.50    0.22    --  102.75-125.00  90.00  152
 24  ω     68.00 108.00   0.50    0.22    --  102.75-111.00 172.00   80
 25  ω     22.00  68.00   0.50    0.06    --   49.03-111.00 172.00   92
 26  ω     35.00 105.00   0.50    0.22    --  102.75 -99.00 -30.00  140
 27  ω     58.00 106.00   0.50    0.22    --  102.75 -99.00-150.00   96
 28  ω   -141.00 -90.00   0.50    0.22    -- -102.00 -57.00  30.00  102
 29  ω   -120.00 -75.00   0.50    0.06    --  -49.03-125.00-120.00   90
 30  ω   -113.00 -88.00   0.50    0.06    --  -49.03-125.00 -30.00   50
 31  ω   -128.00-100.00   0.50    0.22    -- -102.00-111.00 172.00   56
 32  ω    -64.00 -34.00   0.50    0.22    -- -102.00  57.00 120.00   60
 33  ω    -55.00 -30.00   0.50    0.22    -- -102.00  57.00  60.00   50
 34  ω    -65.00 -40.00   0.50    0.22    -- -102.00  57.00   0.00   50
 35  ω    -65.00 -38.00   0.50    0.22    -- -102.00  57.00 -90.00   54
 36  ω   -107.00 -36.00   0.50    0.22    -- -102.00 111.00 -93.00  142
 37  ω   -105.00 -35.00   0.50    0.22    -- -102.00 125.00-150.00  140
 38  ω    -87.00  -5.00   0.50    0.06    --  -49.03 111.00 -93.00  164
 39  ω    -64.00 -33.00   0.50    0.22    -- -102.00 125.00 -30.00   62
 40  ω   -108.00 -76.00   0.50    0.22    -- -102.00 125.00 -30.00   64
 41  ω    -85.00 -30.00   0.50    0.22    -- -102.00 125.00  60.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0473607000
_diffrn_orient_matrix_UB_12      -0.0842807000
_diffrn_orient_matrix_UB_13      -0.0540834000
_diffrn_orient_matrix_UB_21      0.0731306000
_diffrn_orient_matrix_UB_22      -0.0686148000
_diffrn_orient_matrix_UB_23      0.0450395000
_diffrn_orient_matrix_UB_31      -0.0464529000
_diffrn_orient_matrix_UB_32      -0.0221263000
_diffrn_orient_matrix_UB_33      0.0661202000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                3686
_reflns_number_total             3732
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.6529
_refine_diff_density_min         -1.2132
_refine_diff_density_rms         0.2098
_refine_ls_d_res_high            0.7929
_refine_ls_d_res_low             10.3775
_refine_ls_goodness_of_fit_ref   1.0411
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.0411
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+20.4368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0887
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H17a(0.5) H17b(0.5) H17c(0.5)
2.a Secondary CH2 refined with riding coordinates:
 C2A(H2Aa,H2Ab)
2.b Aromatic/amide H refined with riding coordinates:
 C14A(H14A), C7A(H7A), C5A(H5A)
2.c Idealised Me refined as rotating group:
 C17A(H17a,H17b,H17c), C11A(H11a,H11b,H11c), C16A(H16a,H16b,H16c), C9A(H9Aa,
 H9Ab,H9Ac), C10A(H10a,H10b,H10c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Au1A Au 0.5 0.38718(4) 0.25 0.0086(4) Uani 1.000000 2 S T P .
I1D1 I 0.38417(5) 0.27307(6) 0.37064(5) 0.0236(4) Uani 1.000000 1 . . . .
F1D1 F 0.20558(19) 0.3715(2) 0.36766(18) 0.0301(6) Uani 1.000000 1 . . . .
F2D1 F 0.39793(17) 0.1480(2) 0.53639(18) 0.0288(6) Uani 1.000000 1 . . . .
N1A N 0.5677(2) 0.5883(3) 0.2847(2) 0.0168(7) Uani 1.000000 1 . . . .
C15A C 0.5 0.0366(4) 0.25 0.0155(11) Uani 1.000000 2 S T P .
C14A C 0.4366(3) 0.0877(3) 0.1914(2) 0.0144(8) Uani 1.000000 1 . . . .
H14A H 0.3929(3) 0.0536(3) 0.1512(2) 0.0173(9) Uiso 1.000000 1 R . . .
C1A C 0.5 0.5325(4) 0.25 0.0130(10) Uani 1.000000 2 S T P .
C13A C 0.4360(2) 0.1884(3) 0.1907(2) 0.0129(7) Uani 1.000000 1 . . . .
C1D1 C 0.3047(3) 0.2593(3) 0.4488(3) 0.0170(8) Uani 1.000000 1 . . . .
C17A C 0.5 -0.0713(5) 0.25 0.0243(13) Uani 1.000000 2 S T P .
H17a H 0.445(4) -0.0948(5) 0.256(10) 0.036(2) Uiso 0.500000 1 GR . . -1
H17b H 0.508(10) -0.0948(5) 0.197(4) 0.036(2) Uiso 0.500000 1 GR . . -1
H17c H 0.547(6) -0.0948(5) 0.297(6) 0.036(2) Uiso 0.500000 1 GR . . -1
C12A C 0.5 0.2416(4) 0.25 0.0088(10) Uani 1.000000 2 S T P .
C7A C 0.7478(3) 0.4759(3) 0.4464(3) 0.0207(9) Uani 1.000000 1 . . . .
H7A H 0.7602(3) 0.4516(3) 0.5020(3) 0.0248(11) Uiso 1.000000 1 R . . .
C2D1 C 0.2288(3) 0.3109(3) 0.4326(3) 0.0173(8) Uani 1.000000 1 . . . .
C3A C 0.6505(2) 0.5515(3) 0.3271(3) 0.0150(8) Uani 1.000000 1 . . . .
C3D1 C 0.3249(3) 0.1993(3) 0.5165(3) 0.0175(8) Uani 1.000000 1 . . . .
C8A C 0.6665(3) 0.5152(3) 0.4080(3) 0.0166(8) Uani 1.000000 1 . . . .
C11A C 0.5986(3) 0.5153(4) 0.4529(3) 0.0238(9) Uani 1.000000 1 . . . .
H11a H 0.5561(14) 0.465(2) 0.4291(17) 0.0358(14) Uiso 1.000000 1 GR . . .
H11b H 0.6251(5) 0.502(3) 0.5127(5) 0.0358(14) Uiso 1.000000 1 GR . . .
H11c H 0.5703(18) 0.5783(10) 0.446(2) 0.0358(14) Uiso 1.000000 1 GR . . .
C6A C 0.8105(3) 0.4715(4) 0.4056(3) 0.0237(9) Uani 1.000000 1 . . . .
C2A C 0.5460(3) 0.6918(3) 0.2803(3) 0.0275(11) Uani 1.000000 1 . . . .
H2Aa H 0.5854(3) 0.7297(3) 0.2574(3) 0.0330(13) Uiso 1.000000 1 R . . .
H2Ab H 0.5474(3) 0.7175(3) 0.3360(3) 0.0330(13) Uiso 1.000000 1 R . . .
C16A C 0.3657(3) 0.2408(3) 0.1259(3) 0.0198(9) Uani 1.000000 1 . . . .
H16a H 0.3902(5) 0.274(2) 0.0867(14) 0.0296(13) Uiso 1.000000 1 GR . . .
H16b H 0.3228(12) 0.1943(4) 0.0951(16) 0.0296(13) Uiso 1.000000 1 GR . . .
H16c H 0.3383(16) 0.2875(19) 0.1540(3) 0.0296(13) Uiso 1.000000 1 GR . . .
C4A C 0.7134(3) 0.5499(3) 0.2852(3) 0.0215(9) Uani 1.000000 1 . . . .
C9A C 0.6954(4) 0.5881(5) 0.1967(3) 0.0354(12) Uani 1.000000 1 . . . .
H9Aa H 0.6385(13) 0.567(3) 0.1631(9) 0.0531(18) Uiso 1.000000 1 GR . . .
H9Ab H 0.697(3) 0.6586(5) 0.1980(4) 0.0531(18) Uiso 1.000000 1 GR . . .
H9Ac H 0.7388(18) 0.564(3) 0.1718(11) 0.0531(18) Uiso 1.000000 1 GR . . .
C5A C 0.7923(3) 0.5105(4) 0.3257(3) 0.0244(10) Uani 1.000000 1 . . . .
H5A H 0.8356(3) 0.5101(4) 0.2979(3) 0.0293(11) Uiso 1.000000 1 R . . .
C10A C 0.8962(3) 0.4264(5) 0.4463(4) 0.0359(13) Uani 1.000000 1 . . . .
H10a H 0.9062(13) 0.424(3) 0.5072(4) 0.0539(19) Uiso 1.000000 1 GR . . .
H10b H 0.8971(11) 0.3609(13) 0.425(2) 0.0539(19) Uiso 1.000000 1 GR . . .
H10c H 0.9413(4) 0.4647(19) 0.434(2) 0.0539(19) Uiso 1.000000 1 GR . . .

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Au1A -0.0 -0.000000001(12) -0.0 -0.0 0.000000003(8) -0.0 0.00000001(4) -0.0
0.000000005(11) 0.0
I1D1 -0.00000001(3) -0.00000000(2) 0.000000001(16) 0.00000001(3)
-0.000000026(13) 0.000000016(16) 0.00000003(7) 0.00000001(2) -0.000000023(18)
0.00000002(3)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Au1A -0.0000000049(18) -0.0 -0.0000000018(8) -0.0000000041(8) -0.0
-0.0000000044(7) -0.0 0.0000000017(5) -0.0 -0.0000000032(8) 0.000000043(4) -0.0
0.0000000008(8) -0.0 -0.0000000169(15)
I1D1 -0.000000006(2) 0.0000000007(11) -0.0000000012(11) -0.0000000031(12)
-0.0000000001(6) -0.0000000041(9) 0.0000000027(18) 0.0000000012(8)
-0.0000000000(6) -0.0000000025(10) 0.000000041(6) 0.0000000023(18)
-0.0000000002(11) 0.0000000005(10) -0.0000000172(19)


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
Au1A C1A 2.019(6) . ?
Au1A C12A 2.023(5) . ?
I1D1 C1D1 2.097(4) . ?
F1D1 C2D1 1.337(5) . ?
F2D1 C3D1 1.344(5) . ?
N1A C1A 1.335(5) . ?
N1A C3A 1.424(5) . ?
N1A C2A 1.478(6) . ?
C15A C14A 1.393(5) . ?
C15A C14A 1.393(5) 2_655 ?
C15A C17A 1.500(8) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.400(6) . ?
C13A C12A 1.418(5) . ?
C13A C16A 1.513(5) . ?
C1D1 C2D1 1.388(6) . ?
C1D1 C3D1 1.365(7) . ?
C17A H17a 0.9800 . ?
C17A H17a 0.9800 2_655 ?
C17A H17b 0.9800 . ?
C17A H17b 0.9800 2_655 ?
C17A H17c 0.9800 2_655 ?
C17A H17c 0.9800 . ?
C7A H7A 0.9500 . ?
C7A C8A 1.405(6) . ?
C7A C6A 1.386(7) . ?
C2D1 C3D1 1.392(6) 7_556 ?
C3A C8A 1.392(6) . ?
C3A C4A 1.400(6) . ?
C8A C11A 1.507(6) . ?
C11A H11a 0.9800 . ?
C11A H11b 0.9800 . ?
C11A H11c 0.9800 . ?
C6A C5A 1.388(7) . ?
C6A C10A 1.502(6) . ?
C2A C2A 1.545(9) 2_655 ?
C2A H2Aa 0.9900 . ?
C2A H2Ab 0.9900 . ?
C16A H16a 0.9800 . ?
C16A H16b 0.9800 . ?
C16A H16c 0.9800 . ?
C4A C9A 1.513(6) . ?
C4A C5A 1.380(6) . ?
C9A H9Aa 0.9800 . ?
C9A H9Ab 0.9800 . ?
C9A H9Ac 0.9800 . ?
C5A H5A 0.9500 . ?
C10A H10a 0.9800 . ?
C10A H10b 0.9800 . ?
C10A H10c 0.9800 . ?

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
C12A Au1A C1A 180.0 . . ?
C3A N1A C1A 123.5(4) . . ?
C2A N1A C1A 112.8(4) . . ?
C2A N1A C3A 123.5(3) . . ?
C14A C15A C14A 118.7(6) 2_655 . ?
C17A C15A C14A 120.6(3) . 2_655 ?
C17A C15A C14A 120.6(3) . . ?
H14A C14A C15A 119.4(3) . . ?
C13A C14A C15A 121.1(4) . . ?
C13A C14A H14A 119.4(2) . . ?
N1A C1A Au1A 125.5(2) . . ?
N1A C1A Au1A 125.5(2) 2_655 . ?
N1A C1A N1A 109.0(5) 2_655 . ?
C12A C13A C14A 120.9(4) . . ?
C16A C13A C14A 119.2(4) . . ?
C16A C13A C12A 119.9(4) . . ?
C2D1 C1D1 I1D1 120.7(3) . . ?
C3D1 C1D1 I1D1 121.8(3) . . ?
C3D1 C1D1 C2D1 117.6(4) . . ?
H17a C17A C15A 109.5 2_655 . ?
H17a C17A C15A 109.5 . . ?
H17a C17A H17a 141.1(4) . 2_655 ?
H17b C17A C15A 109.5 . . ?
H17b C17A C15A 109.5 2_655 . ?
H17b C17A H17a 109.5 2_655 2_655 ?
H17b C17A H17a 56.3 . 2_655 ?
H17b C17A H17a 56.3 2_655 . ?
H17b C17A H17a 109.5 . . ?
H17b C17A H17b 141.1(16) 2_655 . ?
H17c C17A C15A 109.5 . . ?
H17c C17A C15A 109.5 2_655 . ?
H17c C17A H17a 109.5 . . ?
H17c C17A H17a 109.5 2_655 2_655 ?
H17c C17A H17a 56.3 2_655 . ?
H17c C17A H17a 56.3 . 2_655 ?
H17c C17A H17b 56.3 . 2_655 ?
H17c C17A H17b 56.3 2_655 . ?
H17c C17A H17b 109.5 . . ?
H17c C17A H17b 109.5 2_655 2_655 ?
H17c C17A H17c 141(2) 2_655 . ?
C13A C12A Au1A 121.4(2) . . ?
C13A C12A Au1A 121.4(2) 2_655 . ?
C13A C12A C13A 117.2(5) 2_655 . ?
C8A C7A H7A 119.1(3) . . ?
C6A C7A H7A 119.1(3) . . ?
C6A C7A C8A 121.9(4) . . ?
C1D1 C2D1 F1D1 120.6(4) . . ?
C3D1 C2D1 F1D1 118.5(4) 7_556 . ?
C3D1 C2D1 C1D1 120.9(4) 7_556 . ?
C8A C3A N1A 119.6(4) . . ?
C4A C3A N1A 119.0(4) . . ?
C4A C3A C8A 121.4(4) . . ?
C1D1 C3D1 F2D1 120.7(4) . . ?
C2D1 C3D1 F2D1 117.8(4) 7_556 . ?
C2D1 C3D1 C1D1 121.6(4) 7_556 . ?
C3A C8A C7A 117.8(4) . . ?
C11A C8A C7A 120.5(4) . . ?
C11A C8A C3A 121.6(4) . . ?
H11a C11A C8A 109.5 . . ?
H11b C11A C8A 109.5 . . ?
H11b C11A H11a 109.5 . . ?
H11c C11A C8A 109.5 . . ?
H11c C11A H11a 109.5 . . ?
H11c C11A H11b 109.5 . . ?
C5A C6A C7A 118.2(4) . . ?
C10A C6A C7A 121.3(4) . . ?
C10A C6A C5A 120.5(4) . . ?
C2A C2A N1A 101.9(2) 2_655 . ?
H2Aa C2A N1A 111.4(3) . . ?
H2Ab C2A N1A 111.4(3) . . ?
H2Ab C2A H2Aa 109.3 . . ?
H16a C16A C13A 109.5 . . ?
H16b C16A C13A 109.5 . . ?
H16b C16A H16a 109.5 . . ?
H16c C16A C13A 109.5 . . ?
H16c C16A H16a 109.5 . . ?
H16c C16A H16b 109.5 . . ?
C9A C4A C3A 121.2(4) . . ?
C5A C4A C3A 118.5(4) . . ?
C5A C4A C9A 120.3(4) . . ?
H9Aa C9A C4A 109.5 . . ?
H9Ab C9A C4A 109.5 . . ?
H9Ab C9A H9Aa 109.5 . . ?
H9Ac C9A C4A 109.5 . . ?
H9Ac C9A H9Aa 109.5 . . ?
H9Ac C9A H9Ab 109.5 . . ?
C4A C5A C6A 122.2(4) . . ?
H5A C5A C6A 118.9(3) . . ?
H5A C5A C4A 118.9(3) . . ?
H10a C10A C6A 109.5 . . ?
H10b C10A C6A 109.5 . . ?
H10b C10A H10a 109.5 . . ?
H10c C10A C6A 109.5 . . ?
H10c C10A H10a 109.5 . . ?
H10c C10A H10b 109.5 . . ?

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
Au1A C1A N1A C3A -0.0(2) . . . . ?
Au1A C1A N1A C3A -0.0(2) . . 2_655 2_655 ?
Au1A C1A N1A C2A -175.4(3) . . . . ?
Au1A C1A N1A C2A -175.4(3) . . 2_655 2_655 ?
Au1A C12A C13A C14A -179.9(3) . . . . ?
Au1A C12A C13A C14A -179.9(3) . . 2_655 2_655 ?
Au1A C12A C13A C16A -0.2(2) . . 2_655 2_655 ?
Au1A C12A C13A C16A -0.2(2) . . . . ?
I1D1 C1D1 C2D1 F1D1 -1.1(4) . . . . ?
I1D1 C1D1 C2D1 C3D1 178.8(3) . . . 7_556 ?
I1D1 C1D1 C3D1 F2D1 1.3(4) . . . . ?
I1D1 C1D1 C3D1 C2D1 -178.8(3) . . . 7_556 ?
F1D1 C2D1 C1D1 C3D1 179.5(4) . . . . ?
F1D1 C2D1 C3D1 F2D1 0.7(5) . . 7_556 7_556 ?
F1D1 C2D1 C3D1 C1D1 -179.4(4) . . 7_556 7_556 ?
F2D1 C3D1 C1D1 C2D1 -179.2(4) . . . . ?
F2D1 C3D1 C2D1 C1D1 179.2(4) . . 7_556 7_556 ?
N1A C1A N1A C3A 180.0(2) . . 2_655 2_655 ?
N1A C1A N1A C2A 4.6(3) . . 2_655 2_655 ?
N1A C3A C8A C7A 177.3(4) . . . . ?
N1A C3A C8A C11A -1.0(5) . . . . ?
N1A C3A C4A C9A 1.1(5) . . . . ?
N1A C3A C4A C5A -177.4(4) . . . . ?
N1A C2A C2A N1A 12.13(18) . . 2_655 2_655 ?
C15A C14A C13A C12A -0.2(4) 2_655 . . . ?
C15A C14A C13A C12A -0.2(4) . . . . ?
C15A C14A C13A C16A -179.9(3) . . . . ?
C15A C14A C13A C16A -179.9(3) 2_655 . . . ?
C14A C13A C12A C13A 0.1(5) . . . 2_655 ?
C13A C12A C13A C16A 179.8(2) . . 2_655 2_655 ?
C1D1 C2D1 C3D1 C1D1 0.7(4) . . 7_556 7_556 ?
C1D1 C3D1 C2D1 C1D1 -0.7(4) . . 7_556 7_556 ?
C7A C8A C3A C4A -0.6(5) . . . . ?
C7A C6A C5A C4A -2.4(5) . . . . ?
C3A C4A C5A C6A 1.0(5) . . . . ?
C6A C5A C4A C9A -177.6(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.731
_oxdiff_exptl_absorpt_empirical_full_min 0.426
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Ph-IPFB_293K
_database_code_depnum_ccdc_archive 'CCDC 2219133'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-11-28
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_chemical_formula_moiety         'C27 H31 Au N2, C6 F5 I'
_chemical_formula_sum            'C33 H31 Au F5 I N2'
_chemical_formula_weight         874.490
_chemical_oxdiff_formula         'Au1 I1 F5 N2 C33 H31'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -4.01093 7.72880 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   18.47467(18)
_cell_length_b                   10.43735(9)
_cell_length_c                   17.53427(17)
_cell_angle_alpha                90
_cell_angle_beta                 107.246(1)
_cell_angle_gamma                90
_cell_volume                     3229.06(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15714
_cell_measurement_temperature    293
_cell_measurement_theta_max      76.3590
_cell_measurement_theta_min      2.4900
_exptl_absorpt_coefficient_mu    16.527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
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_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_description       plate
_exptl_crystal_F_000             1670.901
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.9991
_diffrn_reflns_Laue_measured_fraction_max 0.9673
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24293
_diffrn_reflns_point_group_measured_fraction_full 0.9991
_diffrn_reflns_point_group_measured_fraction_max 0.9673
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.32
_diffrn_reflns_theta_min         2.50
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9673
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00  69.00   0.50    0.50    --  102.75 -57.00  90.00   70
  2  ω     98.00 170.00   0.50    0.50    --  102.75  37.00  60.00  144
  3  ω     96.00 174.00   0.50    0.50    --  102.75  28.00 -21.00  156
  4  ω     64.00  93.00   0.50    0.13    --   49.03  28.00 -21.00   58
  5  ω     31.00  56.00   0.50    0.50    --  102.75 -57.00  60.00   50
  6  ω     -6.00  20.00   0.50    0.13    --   49.03 -28.00 177.00   52
  7  ω     31.00  69.00   0.50    0.50    --  102.75 -57.00 -30.00   76
  8  ω     31.00  68.00   0.50    0.50    --  102.75 -57.00-120.00   74
  9  ω     31.00  69.00   0.50    0.50    --  102.75 -57.00-180.00   76
 10  ω     32.00  58.00   0.50    0.50    --  102.75 -57.00-150.00   52
 11  ω     34.00  95.00   0.50    0.50    --  102.75 -99.00  30.00  122
 12  ω    -13.00  22.00   0.50    0.13    --  -49.03  19.00-180.00   70
 13  ω    -25.00  15.00   0.50    0.13    --  -49.03  28.00 -21.00   80
 14  ω    -36.00   8.00   0.50    0.13    --  -49.03  37.00 120.00   88
 15  ω     -3.00  23.00   0.50    0.13    --  -49.03  19.00 120.00   52
 16  ω    -65.00 -36.00   0.50    0.50    -- -102.00  57.00  90.00   58
 17  ω    -61.00 -36.00   0.50    0.50    -- -102.00  57.00  60.00   50
 18  ω    -65.00 -40.00   0.50    0.50    -- -102.00  57.00   0.00   50
 19  ω    -57.00 -30.00   0.50    0.50    -- -102.00  57.00 -30.00   54
 20  ω    -65.00 -40.00   0.50    0.50    -- -102.00  57.00-180.00   50
 21  ω    -62.00 -36.00   0.50    0.50    -- -102.00  57.00-120.00   52
 22  ω    -91.00 -32.00   0.50    0.50    -- -102.00 125.00  60.00  118
 23  ω   -121.00 -42.00   0.50    0.13    --  -49.03 -28.00 177.00  158
 24  ω   -138.00-113.00   0.50    0.50    -- -102.00 -28.00 177.00   50
 25  ω   -174.00-132.00   0.50    0.50    -- -102.00-125.00 -30.00   84
 26  ω   -110.00 -84.00   0.50    0.50    -- -102.00-125.00 -30.00   52
 27  ω   -113.00 -86.00   0.50    0.13    --  -49.03-125.00 -60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0671215000
_diffrn_orient_matrix_UB_12      -0.0112468000
_diffrn_orient_matrix_UB_13      -0.0767283000
_diffrn_orient_matrix_UB_21      0.0536620000
_diffrn_orient_matrix_UB_22      -0.0534669000
_diffrn_orient_matrix_UB_23      -0.0448237000
_diffrn_orient_matrix_UB_31      -0.0154063000
_diffrn_orient_matrix_UB_32      -0.1371197000
_diffrn_orient_matrix_UB_33      0.0237923000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5480
_reflns_number_total             6545
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.5020
_refine_diff_density_min         -0.8483
_refine_diff_density_rms         0.1116
_refine_ls_d_res_high            0.7934
_refine_ls_d_res_low             17.6441
_refine_ls_goodness_of_fit_ref   0.9977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      0.9977
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1045
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C2A(H2Aa,H2Ab), C3A(H3Aa,H3Ab)
1.b Aromatic/amide H refined with riding coordinates:
 C23A(H23A), C8A(H8A), C15A(H15A), C27A(H27A), C6A(H6A), C17A(H17A),
 C25A(H25A), C26A(H26A), C24A(H24A)
1.c Idealised Me refined as rotating group:
 C11A(H11a,H11b,H11c), C10A(H10a,H10b,H10c), C12A(H12a,H12b,H12c), C19A(H19a,
 H19b,H19c), C20A(H20a,H20b,H20c), C21A(H21a,H21b,H21c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Au1A Au 0.17123(2) 0.53883(4) 0.30810(2) 0.0602(3) Uani 1.000000 .
I1D I 0.33305(7) 0.68492(12) 0.44795(8) 0.1216(5) Uani 1.000000 .
C5D C 0.4753(5) 0.9842(7) 0.5899(5) 0.099(2) Uani 1.000000 .
C14A C -0.0204(3) 0.6431(6) 0.1391(3) 0.0799(13) Uani 1.000000 .
C18A C -0.0012(3) 0.4139(6) 0.1528(3) 0.0772(12) Uani 1.000000 .
C13A C 0.0245(2) 0.5354(5) 0.1427(3) 0.0684(12) Uani 1.000000 .
N2A N 0.0975(2) 0.5507(4) 0.1313(2) 0.0754(11) Uani 1.000000 .
N1A N 0.2190(2) 0.5726(6) 0.1584(3) 0.0832(12) Uani 1.000000 .
C1A C 0.1623(3) 0.5600(5) 0.1893(3) 0.0674(11) Uani 1.000000 .
C22A C 0.1778(3) 0.4973(5) 0.4238(3) 0.0670(10) Uani 1.000000 .
C7A C 0.4525(3) 0.5825(7) 0.2806(4) 0.0853(15) Uani 1.000000 .
C23A C 0.2298(4) 0.4064(6) 0.4645(4) 0.0901(15) Uani 1.000000 .
H23A H 0.2634(4) 0.3719(6) 0.4397(4) 0.1081(18) Uiso 1.000000 R
C8A C 0.4138(3) 0.6905(6) 0.2506(4) 0.0856(15) Uani 1.000000 .
H8A H 0.4404(3) 0.7674(6) 0.2566(4) 0.1028(18) Uiso 1.000000 R
C6D C 0.4137(4) 0.9124(7) 0.5439(4) 0.0931(16) Uani 1.000000 .
C2A C 0.1935(3) 0.5661(10) 0.0699(4) 0.109(3) Uani 1.000000 .
H2Aa H 0.2084(3) 0.6421(10) 0.0465(4) 0.131(3) Uiso 1.000000 R
H2Ab H 0.2137(3) 0.4910(10) 0.0508(4) 0.131(3) Uiso 1.000000 R
C15A C -0.0926(3) 0.6249(7) 0.1467(4) 0.0937(17) Uani 1.000000 .
H15A H -0.1238(3) 0.6960(7) 0.1435(4) 0.112(2) Uiso 1.000000 R
C11A C 0.5375(3) 0.5857(9) 0.3234(5) 0.111(2) Uani 1.000000 .
H11a H 0.5538(7) 0.6730(9) 0.334(3) 0.167(3) Uiso 1.000000 GR
H11b H 0.5478(5) 0.540(5) 0.3730(17) 0.167(3) Uiso 1.000000 GR
H11c H 0.5643(4) 0.546(5) 0.2904(16) 0.167(3) Uiso 1.000000 GR
F4D F 0.4640(3) 1.1025(5) 0.6138(3) 0.1383(17) Uani 1.000000 .
C2D C 0.4964(4) 0.7473(7) 0.5349(5) 0.111(2) Uani 1.000000 .
C1D C 0.4224(4) 0.7942(6) 0.5159(4) 0.0916(16) Uani 1.000000 .
F3D F 0.6061(3) 1.0074(7) 0.6485(3) 0.1536(19) Uani 1.000000 .
C10A C 0.2929(4) 0.3362(7) 0.2263(5) 0.116(2) Uani 1.000000 .
H10a H 0.257(3) 0.341(2) 0.256(3) 0.174(4) Uiso 1.000000 GR
H10b H 0.267(3) 0.318(3) 0.1712(6) 0.174(4) Uiso 1.000000 GR
H10c H 0.3286(6) 0.2690(12) 0.248(4) 0.174(4) Uiso 1.000000 GR
F1D F 0.5111(3) 0.6330(4) 0.5109(4) 0.154(2) Uani 1.000000 .
F5D F 0.3476(3) 0.9682(4) 0.5283(4) 0.1285(16) Uani 1.000000 .
C4A C 0.2987(3) 0.5756(6) 0.2025(3) 0.0758(13) Uani 1.000000 .
C5A C 0.3345(3) 0.4630(6) 0.2328(4) 0.0860(16) Uani 1.000000 .
C27A C 0.1304(4) 0.5444(6) 0.4630(4) 0.0887(17) Uani 1.000000 .
H27A H 0.0959(4) 0.6078(6) 0.4390(4) 0.106(2) Uiso 1.000000 R
C9A C 0.3369(3) 0.6923(6) 0.2113(3) 0.0833(14) Uani 1.000000 .
C6A C 0.4127(3) 0.4690(6) 0.2727(4) 0.0910(18) Uani 1.000000 .
H6A H 0.4383(3) 0.3945(6) 0.2942(4) 0.109(2) Uiso 1.000000 R
C17A C -0.0737(3) 0.4056(8) 0.1614(3) 0.0940(18) Uani 1.000000 .
H17A H -0.0919(3) 0.3253(8) 0.1696(3) 0.113(2) Uiso 1.000000 R
C12A C 0.2959(4) 0.8149(7) 0.1795(5) 0.1046(19) Uani 1.000000 .
H12a H 0.321(2) 0.8856(10) 0.212(2) 0.157(3) Uiso 1.000000 GR
H12b H 0.296(3) 0.827(3) 0.1252(13) 0.157(3) Uiso 1.000000 GR
H12c H 0.2446(11) 0.810(3) 0.181(4) 0.157(3) Uiso 1.000000 GR
C3A C 0.1081(3) 0.5580(8) 0.0515(4) 0.103(2) Uani 1.000000 .
H3Aa H 0.0882(3) 0.4823(8) 0.0202(4) 0.123(3) Uiso 1.000000 R
H3Ab H 0.0836(3) 0.6333(8) 0.0229(4) 0.123(3) Uiso 1.000000 R
C19A C 0.0467(5) 0.2981(7) 0.1556(5) 0.113(2) Uani 1.000000 .
H19a H 0.045(3) 0.274(3) 0.1023(6) 0.136(3) Uiso 1.000000 GR
H19b H 0.0980(7) 0.3167(17) 0.186(3) 0.136(3) Uiso 1.000000 GR
H19c H 0.0278(19) 0.2289(16) 0.180(3) 0.136(3) Uiso 1.000000 GR
F2D F 0.6280(3) 0.7724(7) 0.5933(5) 0.185(3) Uani 1.000000 .
C16A C -0.1192(3) 0.5091(10) 0.1585(4) 0.103(2) Uani 1.000000 .
C20A C 0.0067(5) 0.7768(8) 0.1281(5) 0.118(2) Uani 1.000000 .
H20a H -0.003(3) 0.794(2) 0.0722(6) 0.142(3) Uiso 1.000000 GR
H20b H -0.020(2) 0.8381(8) 0.150(3) 0.142(3) Uiso 1.000000 GR
H20c H 0.0600(8) 0.7833(18) 0.155(3) 0.142(3) Uiso 1.000000 GR
C25A C 0.1846(6) 0.4130(7) 0.5777(4) 0.111(2) Uani 1.000000 .
H25A H 0.1875(6) 0.3861(7) 0.6291(4) 0.133(3) Uiso 1.000000 R
C3D C 0.5568(4) 0.8156(9) 0.5778(6) 0.119(2) Uani 1.000000 .
C26A C 0.1325(6) 0.4988(9) 0.5402(5) 0.117(2) Uani 1.000000 .
H26A H 0.0975(6) 0.5289(9) 0.5646(5) 0.140(3) Uiso 1.000000 R
C4D C 0.5459(5) 0.9342(9) 0.6079(5) 0.119(3) Uani 1.000000 .
C24A C 0.2334(5) 0.3655(7) 0.5400(5) 0.114(2) Uani 1.000000 .
H24A H 0.2694(5) 0.3049(7) 0.5655(5) 0.136(3) Uiso 1.000000 R
C21A C -0.1978(5) 0.4933(15) 0.1692(7) 0.176(5) Uani 1.000000 .
H21a H -0.2333(15) 0.547(9) 0.132(5) 0.263(7) Uiso 1.000000 GR
H21b H -0.214(3) 0.405(3) 0.160(7) 0.263(7) Uiso 1.000000 GR
H21c H -0.1961(16) 0.517(11) 0.223(2) 0.263(7) Uiso 1.000000 GR

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Au1A 0.000000034(12) -0.000000078(12) 0.000000023(7) 0.00000022(2)
-0.000000038(9) 0.000000001(7) -0.00000080(9) 0.00000006(3) -0.000000006(14)
0.000000017(15)
I1D 0.00000128(7) -0.00000064(6) 0.00000001(4) 0.00000079(10) -0.00000050(5)
0.00000127(5) -0.0000012(3) 0.00000067(11) -0.00000071(8) -0.00000001(9)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Au1A 0.0000000035(11) -0.0000000016(6) 0.0000000011(5) 0.0000000020(10)
-0.0000000006(3) -0.0000000030(4) -0.000000003(2) -0.0000000006(7)
-0.0000000011(4) -0.0000000059(5) -0.000000088(11) -0.000000002(2)
-0.0000000091(12) -0.0000000012(7) -0.0000000105(12)
I1D 0.000000016(4) 0.000000000(3) 0.000000010(2) 0.000000003(4) -0.000000005(2)
-0.0000000086(19) -0.000000006(9) 0.000000007(4) 0.000000004(2) -0.000000015(3)
-0.00000002(3) -0.000000001(10) -0.000000018(6) -0.000000005(4) 0.000000005(6)


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
Au1A C1A 2.052(5) . ?
Au1A C22A 2.042(5) . ?
I1D C1D 2.069(6) . ?
C5D C6D 1.401(10) . ?
C5D F4D 1.340(9) . ?
C5D C4D 1.353(13) . ?
C14A C13A 1.387(8) . ?
C14A C15A 1.392(8) . ?
C14A C20A 1.514(10) . ?
C18A C13A 1.383(8) . ?
C18A C17A 1.394(8) . ?
C18A C19A 1.490(10) . ?
C13A N2A 1.431(6) . ?
N2A C1A 1.324(5) . ?
N2A C3A 1.470(7) . ?
N1A C1A 1.321(6) . ?
N1A C2A 1.483(7) . ?
N1A C4A 1.447(6) . ?
C22A C23A 1.388(8) . ?
C22A C27A 1.355(9) . ?
C7A C8A 1.354(9) . ?
C7A C11A 1.528(7) . ?
C7A C6A 1.378(9) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.374(10) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.384(7) . ?
C6D C1D 1.355(9) . ?
C6D F5D 1.306(8) . ?
C2A H2Aa 0.9700 . ?
C2A H2Ab 0.9700 . ?
C2A C3A 1.517(8) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.343(11) . ?
C11A H11a 0.9600 . ?
C11A H11b 0.9600 . ?
C11A H11c 0.9600 . ?
C2D C1D 1.396(10) . ?
C2D F1D 1.320(9) . ?
C2D C3D 1.350(11) . ?
F3D C4D 1.362(9) . ?
C10A H10a 0.9600 . ?
C10A H10b 0.9600 . ?
C10A H10c 0.9600 . ?
C10A C5A 1.518(9) . ?
C4A C5A 1.376(9) . ?
C4A C9A 1.392(8) . ?
C5A C6A 1.408(7) . ?
C27A H27A 0.9300 . ?
C27A C26A 1.424(10) . ?
C9A C12A 1.507(10) . ?
C6A H6A 0.9300 . ?
C17A H17A 0.9300 . ?
C17A C16A 1.360(11) . ?
C12A H12a 0.9600 . ?
C12A H12b 0.9600 . ?
C12A H12c 0.9600 . ?
C3A H3Aa 0.9700 . ?
C3A H3Ab 0.9700 . ?
C19A H19a 0.9600 . ?
C19A H19b 0.9600 . ?
C19A H19c 0.9600 . ?
F2D C3D 1.339(9) . ?
C16A C21A 1.529(9) . ?
C20A H20a 0.9600 . ?
C20A H20b 0.9600 . ?
C20A H20c 0.9600 . ?
C25A H25A 0.9300 . ?
C25A C26A 1.336(12) . ?
C25A C24A 1.359(12) . ?
C3D C4D 1.384(13) . ?
C26A H26A 0.9300 . ?
C24A H24A 0.9300 . ?
C21A H21a 0.9600 . ?
C21A H21b 0.9600 . ?
C21A H21c 0.9600 . ?

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
C22A Au1A C1A 173.83(19) . . ?
F4D C5D C6D 119.8(8) . . ?
C4D C5D C6D 119.4(7) . . ?
C4D C5D F4D 120.7(7) . . ?
C15A C14A C13A 117.5(6) . . ?
C20A C14A C13A 122.5(5) . . ?
C20A C14A C15A 120.0(6) . . ?
C17A C18A C13A 116.6(6) . . ?
C19A C18A C13A 121.7(5) . . ?
C19A C18A C17A 121.7(6) . . ?
C18A C13A C14A 121.7(5) . . ?
N2A C13A C14A 118.6(5) . . ?
N2A C13A C18A 119.6(5) . . ?
C1A N2A C13A 125.1(4) . . ?
C3A N2A C13A 122.4(4) . . ?
C3A N2A C1A 112.5(4) . . ?
C2A N1A C1A 112.4(4) . . ?
C4A N1A C1A 126.1(4) . . ?
C4A N1A C2A 121.1(4) . . ?
N2A C1A Au1A 123.7(3) . . ?
N1A C1A Au1A 126.3(3) . . ?
N1A C1A N2A 109.7(4) . . ?
C23A C22A Au1A 119.0(4) . . ?
C27A C22A Au1A 124.8(4) . . ?
C27A C22A C23A 116.0(5) . . ?
C11A C7A C8A 121.3(6) . . ?
C6A C7A C8A 118.2(5) . . ?
C6A C7A C11A 120.5(7) . . ?
H23A C23A C22A 118.8(4) . . ?
C24A C23A C22A 122.5(7) . . ?
C24A C23A H23A 118.8(4) . . ?
H8A C8A C7A 118.3(3) . . ?
C9A C8A C7A 123.3(6) . . ?
C9A C8A H8A 118.3(4) . . ?
C1D C6D C5D 122.1(7) . . ?
F5D C6D C5D 115.6(6) . . ?
F5D C6D C1D 122.3(6) . . ?
H2Aa C2A N1A 111.3(4) . . ?
H2Ab C2A N1A 111.3(4) . . ?
H2Ab C2A H2Aa 109.2 . . ?
C3A C2A N1A 102.2(5) . . ?
C3A C2A H2Aa 111.3(5) . . ?
C3A C2A H2Ab 111.3(5) . . ?
H15A C15A C14A 118.6(4) . . ?
C16A C15A C14A 122.7(6) . . ?
C16A C15A H15A 118.6(4) . . ?
H11a C11A C7A 109.5 . . ?
H11b C11A C7A 109.5 . . ?
H11b C11A H11a 109.5 . . ?
H11c C11A C7A 109.5 . . ?
H11c C11A H11a 109.5 . . ?
H11c C11A H11b 109.5 . . ?
F1D C2D C1D 121.4(7) . . ?
C3D C2D C1D 122.5(7) . . ?
C3D C2D F1D 116.2(7) . . ?
C6D C1D I1D 123.4(5) . . ?
C2D C1D I1D 120.1(5) . . ?
C2D C1D C6D 116.5(6) . . ?
H10b C10A H10a 109.5 . . ?
H10c C10A H10a 109.5 . . ?
H10c C10A H10b 109.5 . . ?
C5A C10A H10a 109.5 . . ?
C5A C10A H10b 109.5 . . ?
C5A C10A H10c 109.5 . . ?
C5A C4A N1A 118.9(5) . . ?
C9A C4A N1A 118.7(5) . . ?
C9A C4A C5A 122.3(5) . . ?
C4A C5A C10A 122.8(5) . . ?
C6A C5A C10A 119.9(6) . . ?
C6A C5A C4A 117.3(5) . . ?
H27A C27A C22A 119.3(3) . . ?
C26A C27A C22A 121.5(6) . . ?
C26A C27A H27A 119.3(5) . . ?
C4A C9A C8A 117.1(6) . . ?
C12A C9A C8A 121.6(6) . . ?
C12A C9A C4A 121.3(5) . . ?
C5A C6A C7A 121.7(6) . . ?
H6A C6A C7A 119.1(4) . . ?
H6A C6A C5A 119.1(4) . . ?
H17A C17A C18A 118.3(4) . . ?
C16A C17A C18A 123.3(6) . . ?
C16A C17A H17A 118.3(4) . . ?
H12a C12A C9A 109.5 . . ?
H12b C12A C9A 109.5 . . ?
H12b C12A H12a 109.5 . . ?
H12c C12A C9A 109.5 . . ?
H12c C12A H12a 109.5 . . ?
H12c C12A H12b 109.5 . . ?
C2A C3A N2A 102.9(4) . . ?
H3Aa C3A N2A 111.2(3) . . ?
H3Aa C3A C2A 111.2(5) . . ?
H3Ab C3A N2A 111.2(4) . . ?
H3Ab C3A C2A 111.2(5) . . ?
H3Ab C3A H3Aa 109.1 . . ?
H19a C19A C18A 109.5 . . ?
H19b C19A C18A 109.5 . . ?
H19b C19A H19a 109.5 . . ?
H19c C19A C18A 109.5 . . ?
H19c C19A H19a 109.5 . . ?
H19c C19A H19b 109.5 . . ?
C17A C16A C15A 118.1(5) . . ?
C21A C16A C15A 121.3(9) . . ?
C21A C16A C17A 120.6(9) . . ?
H20a C20A C14A 109.5 . . ?
H20b C20A C14A 109.5 . . ?
H20b C20A H20a 109.5 . . ?
H20c C20A C14A 109.5 . . ?
H20c C20A H20a 109.5 . . ?
H20c C20A H20b 109.5 . . ?
C26A C25A H25A 120.4(5) . . ?
C24A C25A H25A 120.4(4) . . ?
C24A C25A C26A 119.3(6) . . ?
F2D C3D C2D 122.3(9) . . ?
C4D C3D C2D 119.7(8) . . ?
C4D C3D F2D 118.0(8) . . ?
C25A C26A C27A 120.3(7) . . ?
H26A C26A C27A 119.8(5) . . ?
H26A C26A C25A 119.8(5) . . ?
F3D C4D C5D 119.1(9) . . ?
C3D C4D C5D 119.7(7) . . ?
C3D C4D F3D 120.8(9) . . ?
C25A C24A C23A 120.4(7) . . ?
H24A C24A C23A 119.8(4) . . ?
H24A C24A C25A 119.8(4) . . ?
H21a C21A C16A 109.5 . . ?
H21b C21A C16A 109.5 . . ?
H21b C21A H21a 109.5 . . ?
H21c C21A C16A 109.5 . . ?
H21c C21A H21a 109.5 . . ?
H21c C21A H21b 109.5 . . ?

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
Au1A C1A N2A C13A 5.5(5) . . . . ?
Au1A C1A N2A C3A -174.7(5) . . . . ?
Au1A C1A N1A C2A 171.3(6) . . . . ?
Au1A C1A N1A C4A -0.9(6) . . . . ?
Au1A C22A C23A C24A -174.5(5) . . . . ?
Au1A C22A C27A C26A 172.0(6) . . . . ?
I1D C1D C6D C5D 179.9(5) . . . . ?
I1D C1D C6D F5D -1.7(6) . . . . ?
I1D C1D C2D F1D -0.6(6) . . . . ?
I1D C1D C2D C3D 178.8(6) . . . . ?
C5D C6D C1D C2D -0.4(8) . . . . ?
C5D C4D C3D C2D -4.1(10) . . . . ?
C5D C4D C3D F2D 176.4(8) . . . . ?
C14A C13A C18A C17A -1.8(6) . . . . ?
C14A C13A C18A C19A 179.2(6) . . . . ?
C14A C13A N2A C1A 97.3(5) . . . . ?
C14A C13A N2A C3A -82.6(6) . . . . ?
C14A C15A C16A C17A -1.3(7) . . . . ?
C14A C15A C16A C21A 178.0(7) . . . . ?
C18A C13A N2A C1A -86.1(5) . . . . ?
C18A C13A N2A C3A 94.0(6) . . . . ?
C18A C17A C16A C15A -0.1(7) . . . . ?
C18A C17A C16A C21A -179.4(7) . . . . ?
C13A N2A C1A N1A 179.7(6) . . . . ?
C13A N2A C3A C2A -176.9(7) . . . . ?
N2A C1A N1A C2A -2.7(6) . . . . ?
N2A C1A N1A C4A -175.0(4) . . . . ?
N2A C3A C2A N1A -4.3(6) . . . . ?
N1A C4A C5A C10A -3.6(6) . . . . ?
N1A C4A C5A C6A 177.6(5) . . . . ?
N1A C4A C9A C8A -177.1(5) . . . . ?
N1A C4A C9A C12A 3.0(6) . . . . ?
C22A C23A C24A C25A 0.6(8) . . . . ?
C22A C27A C26A C25A 3.9(8) . . . . ?
C7A C8A C9A C4A -0.5(7) . . . . ?
C7A C8A C9A C12A 179.4(6) . . . . ?
C7A C6A C5A C10A -179.4(6) . . . . ?
C7A C6A C5A C4A -0.5(7) . . . . ?
C23A C24A C25A C26A 0.8(10) . . . . ?
C8A C9A C4A C5A 1.7(7) . . . . ?
C6D C1D C2D F1D 179.7(6) . . . . ?
C6D C1D C2D C3D -0.9(8) . . . . ?
C2D C3D C4D F3D -177.1(8) . . . . ?
F3D C4D C3D F2D 3.4(10) . . . . ?
C10A C5A C4A C9A 177.7(6) . . . . ?
C27A C26A C25A C24A -2.9(11) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.646
_oxdiff_exptl_absorpt_empirical_full_min 0.454
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Mes-14-FIB_293K
_database_code_depnum_ccdc_archive 'CCDC 2219134'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_chemical_formula_moiety         'C30 H37 Au N2, C6 F4 I2'
_chemical_formula_sum            'C36 H37 Au F4 I2 N2'
_chemical_formula_weight         1024.478
_chemical_oxdiff_formula         'Au I F N C H'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -4.01093 7.72880 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   16.4431(1)
_cell_length_b                   13.9767(1)
_cell_length_c                   16.9424(1)
_cell_angle_alpha                90
_cell_angle_beta                 105.866(1)
_cell_angle_gamma                90
_cell_volume                     3745.37(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20107
_cell_measurement_temperature    293
_cell_measurement_theta_max      76.0250
_cell_measurement_theta_min      4.1840
_exptl_absorpt_coefficient_mu    20.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_description       prism
_exptl_crystal_F_000             1943.879
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9845
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22557
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9845
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.42
_diffrn_reflns_theta_min         4.22
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9845
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 153.00   0.50    0.30    --  102.75  57.00 -30.00  126
  2  ω    117.00 172.00   0.50    0.30    --  102.75  37.00   0.00  110
  3  ω    136.00 174.00   0.50    0.30    --  102.75  37.00  60.00   76
  4  ω     96.00 133.00   0.50    0.30    --  102.75  37.00  60.00   74
  5  ω     81.00 106.00   0.50    0.30    --  102.75 -99.00  60.00   50
  6  ω     48.00 110.00   0.50    0.30    --  102.75-125.00   0.00  124
  7  ω     32.00  77.00   0.50    0.30    --  102.75-125.00  30.00   90
  8  ω     46.00  71.00   0.50    0.30    --  102.75-112.00 172.00   50
  9  ω     35.00  65.00   0.50    0.30    --  102.75-125.00  90.00   60
 10  ω     68.00 109.00   0.50    0.30    --  102.75-125.00  90.00   82
 11  ω     76.00 106.00   0.50    0.30    --  102.75 -99.00   0.00   60
 12  ω     34.00 108.00   0.50    0.30    --  102.75-107.00-144.18  148
 13  ω     34.00  93.00   0.50    0.07    --   49.16-125.00 -60.00  118
 14  ω     31.00  68.00   0.50    0.30    --  102.75 -57.00-150.00   74
 15  ω     85.00 124.00   0.50    0.30    --  102.75 -77.00-180.00   78
 16  ω     39.00  68.00   0.50    0.30    --  102.75 -57.00-180.00   58
 17  ω     31.00  61.00   0.50    0.30    --  102.75 -57.00   0.00   60
 18  ω     31.00  66.00   0.50    0.30    --  102.75 -57.00 -30.00   70
 19  ω    -19.00  61.00   0.50    0.07    --   49.16 -57.00  30.00  160
 20  ω      9.00  48.00   0.50    0.07    --   49.16-112.00 172.00   78
 21  ω     51.00  80.00   0.50    0.07    --   49.16-112.00 172.00   58
 22  ω     43.00  68.00   0.50    0.30    --  102.75 -57.00  90.00   50
 23  ω    121.00 147.00   0.50    0.30    --  102.75 112.00 -94.00   52
 24  ω     82.00 108.00   0.50    0.30    --  102.75 125.00  90.00   52
 25  ω    111.00 141.00   0.50    0.30    --  102.75 125.00  90.00   60
 26  ω    -13.00  24.00   0.50    0.07    --  -49.16  19.00-120.00   74
 27  ω    -14.00  23.00   0.50    0.07    --  -49.16  19.00 -90.00   74
 28  ω    -14.00  23.00   0.50    0.07    --  -49.16  19.00-150.00   74
 29  ω    -14.00  24.00   0.50    0.07    --  -49.16  19.00-180.00   76
 30  ω   -106.00 -51.00   0.50    0.30    -- -102.00 112.00 -94.00  110
 31  ω    -48.00 -12.00   0.50    0.07    --  -49.16 112.00 -94.00   72
 32  ω    -74.00 -30.00   0.50    0.30    -- -102.00 125.00  30.00   88
 33  ω   -111.00 -32.00   0.50    0.30    -- -102.00 125.00 120.00  158
 34  ω    -60.00 -32.00   0.50    0.30    -- -102.00  57.00 150.00   56
 35  ω    -59.00 -32.00   0.50    0.30    -- -102.00  57.00 120.00   54
 36  ω    -58.00 -33.00   0.50    0.30    -- -102.00  57.00  60.00   50
 37  ω   -133.00 -97.00   0.50    0.30    -- -102.00-112.00 172.00   72
 38  ω   -121.00 -76.00   0.50    0.07    --  -49.16-125.00 -30.00   90
 39  ω   -110.00 -74.00   0.50    0.07    --  -49.16-125.00-120.00   72
 40  ω   -172.00 -81.00   0.50    0.30    -- -102.00 -77.00-180.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0472702000
_diffrn_orient_matrix_UB_12      -0.0844551000
_diffrn_orient_matrix_UB_13      0.0507913000
_diffrn_orient_matrix_UB_21      -0.0725433000
_diffrn_orient_matrix_UB_22      -0.0677391000
_diffrn_orient_matrix_UB_23      -0.0429393000
_diffrn_orient_matrix_UB_31      0.0446335000
_diffrn_orient_matrix_UB_32      -0.0205806000
_diffrn_orient_matrix_UB_33      -0.0671828000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3759
_reflns_number_total             3880
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.9836
_refine_diff_density_min         -2.4338
_refine_diff_density_rms         0.1941
_refine_ls_d_res_high            0.7931
_refine_ls_d_res_low             10.4734
_refine_ls_goodness_of_fit_ref   1.0385
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3880
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.0385
_refine_ls_shift/su_max          -0.0015
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0736P)²+3.8768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.0991
_olex2_refinement_description    
;
1. Others
 Fixed Sof: H17a(0.5) H17b(0.5) H17c(0.5)
2.a Secondary CH2 refined with riding coordinates:
 C2A(H2Aa,H2Ab)
2.b Aromatic/amide H refined with riding coordinates:
 C14A(H14A), C7A(H7A), C5A(H5A)
2.c Idealised Me refined as rotating group:
 C11A(H11a,H11b,H11c), C16A(H16a,H16b,H16c), C9A(H9Aa,H9Ab,H9Ac), C17A(H17a,
 H17b,H17c), C10A(H10a,H10b,H10c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Au1A Au 0.5 0.382798(12) 0.75 0.03016(10) Uani 1.000000 2 S T P .
I1D I 0.61622(2) 0.26987(3) 0.62824(2) 0.06720(14) Uani 1.000000 1 . . . .
F2D F 0.8991(2) 0.3442(4) 0.5395(2) 0.0846(11) Uani 1.000000 1 . . . .
F1D F 0.7964(3) 0.3607(4) 0.6354(2) 0.0884(12) Uani 1.000000 1 . . . .
N1A N 0.5659(2) 0.5819(3) 0.7843(3) 0.0488(9) Uani 1.000000 1 . . . .
C12A C 0.5 0.2375(4) 0.75 0.0303(10) Uani 1.000000 2 S T P .
C13A C 0.4372(2) 0.1856(3) 0.6929(2) 0.0353(8) Uani 1.000000 1 . . . .
C14A C 0.4380(3) 0.0851(3) 0.6934(3) 0.0397(8) Uani 1.000000 1 . . . .
H14A H 0.3962(3) 0.0519(3) 0.6551(3) 0.0476(10) Uiso 1.000000 1 R . . .
C15A C 0.5 0.0345(4) 0.75 0.0420(13) Uani 1.000000 2 S T P .
C2D C 0.7722(3) 0.3051(4) 0.5684(3) 0.0525(11) Uani 1.000000 1 . . . .
C3A C 0.6483(3) 0.5468(3) 0.8263(3) 0.0455(9) Uani 1.000000 1 . . . .
C3D C 0.8255(3) 0.2966(4) 0.5186(3) 0.0516(11) Uani 1.000000 1 . . . .
C1D C 0.6956(3) 0.2585(4) 0.5511(3) 0.0466(10) Uani 1.000000 1 . . . .
C8A C 0.6639(3) 0.5144(4) 0.9069(3) 0.0492(10) Uani 1.000000 1 . . . .
C1A C 0.5 0.5266(4) 0.75 0.0379(11) Uani 1.000000 2 S T P .
C4A C 0.7097(3) 0.5447(4) 0.7839(3) 0.0554(11) Uani 1.000000 1 . . . .
C11A C 0.5962(4) 0.5133(5) 0.9509(4) 0.0707(16) Uani 1.000000 1 . . . .
H11a H 0.577(3) 0.5775(7) 0.956(3) 0.106(2) Uiso 1.000000 1 GR . . .
H11b H 0.5495(15) 0.475(3) 0.9206(18) 0.106(2) Uiso 1.000000 1 GR . . .
H11c H 0.6185(11) 0.487(4) 1.0047(13) 0.106(2) Uiso 1.000000 1 GR . . .
C6A C 0.8059(3) 0.4748(5) 0.9047(4) 0.0641(13) Uani 1.000000 1 . . . .
C16A C 0.3683(3) 0.2366(4) 0.6304(3) 0.0543(11) Uani 1.000000 1 . . . .
H16a H 0.3367(18) 0.276(3) 0.6579(3) 0.0814(17) Uiso 1.000000 1 GR . . .
H16b H 0.3928(3) 0.276(3) 0.5965(18) 0.0814(17) Uiso 1.000000 1 GR . . .
H16c H 0.3312(17) 0.1905(4) 0.5968(18) 0.0814(17) Uiso 1.000000 1 GR . . .
C2A C 0.5442(4) 0.6850(4) 0.7785(5) 0.0754(19) Uani 1.000000 1 . . . .
H2Aa H 0.5827(4) 0.7212(4) 0.7557(5) 0.090(2) Uiso 1.000000 1 R . . .
H2Ab H 0.5451(4) 0.7111(4) 0.8318(5) 0.090(2) Uiso 1.000000 1 R . . .
C7A C 0.7440(3) 0.4788(5) 0.9440(3) 0.0608(13) Uani 1.000000 1 . . . .
H7A H 0.7558(3) 0.4568(5) 0.9978(3) 0.0730(15) Uiso 1.000000 1 R . . .
C9A C 0.6921(5) 0.5770(7) 0.6957(4) 0.085(2) Uani 1.000000 1 . . . .
H9Aa H 0.641(2) 0.548(4) 0.6637(9) 0.128(3) Uiso 1.000000 1 GR . . .
H9Ab H 0.686(4) 0.6454(8) 0.6931(6) 0.128(3) Uiso 1.000000 1 GR . . .
H9Ac H 0.7381(19) 0.558(4) 0.6743(13) 0.128(3) Uiso 1.000000 1 GR . . .
C5A C 0.7890(3) 0.5079(5) 0.8250(4) 0.0638(13) Uani 1.000000 1 . . . .
H5A H 0.8313(3) 0.5055(5) 0.7981(4) 0.0766(16) Uiso 1.000000 1 R . . .
C17A C 0.5 -0.0737(5) 0.75 0.0616(18) Uani 1.000000 2 S T P .
H17a H 0.449(8) -0.0966(5) 0.760(18) 0.092(3) Uiso 0.500000 1 GR . . -1
H17b H 0.503(18) -0.0966(5) 0.698(6) 0.092(3) Uiso 0.500000 1 GR . . -1
H17c H 0.548(10) -0.0966(5) 0.792(12) 0.092(3) Uiso 0.500000 1 GR . . -1
C10A C 0.8924(4) 0.4331(8) 0.9458(5) 0.101(3) Uani 1.000000 1 . . . .
H10a H 0.8955(17) 0.417(5) 1.0016(15) 0.152(4) Uiso 1.000000 1 GR . . .
H10b H 0.901(2) 0.377(3) 0.917(3) 0.152(4) Uiso 1.000000 1 GR . . .
H10c H 0.9352(5) 0.479(2) 0.945(4) 0.152(4) Uiso 1.000000 1 GR . . .


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
Au1A C12A 2.030(5) . ?
Au1A C1A 2.010(6) . ?
I1D C1D 2.091(4) . ?
F2D C3D 1.341(6) . ?
F1D C2D 1.342(6) . ?
N1A C3A 1.433(6) . ?
N1A C1A 1.328(5) . ?
N1A C2A 1.480(6) . ?
C12A C13A 1.408(5) 2_656 ?
C12A C13A 1.408(5) . ?
C13A C14A 1.404(6) . ?
C13A C16A 1.503(6) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.387(5) . ?
C15A C17A 1.513(8) . ?
C2D C3D 1.377(6) . ?
C2D C1D 1.377(7) . ?
C3A C8A 1.395(7) . ?
C3A C4A 1.391(7) . ?
C3D C1D 1.372(7) 7_656 ?
C8A C11A 1.500(7) . ?
C8A C7A 1.387(7) . ?
C4A C9A 1.510(8) . ?
C4A C5A 1.398(8) . ?
C11A H11a 0.9600 . ?
C11A H11b 0.9600 . ?
C11A H11c 0.9600 . ?
C6A C7A 1.362(8) . ?
C6A C5A 1.382(8) . ?
C6A C10A 1.518(8) . ?
C16A H16a 0.9600 . ?
C16A H16b 0.9600 . ?
C16A H16c 0.9600 . ?
C2A C2A 1.510(13) 2_656 ?
C2A H2Aa 0.9700 . ?
C2A H2Ab 0.9700 . ?
C7A H7A 0.9300 . ?
C9A H9Aa 0.9600 . ?
C9A H9Ab 0.9600 . ?
C9A H9Ac 0.9600 . ?
C5A H5A 0.9300 . ?
C17A H17a 0.9600 . ?
C17A H17a 0.9600 2_656 ?
C17A H17b 0.9600 2_656 ?
C17A H17b 0.9600 . ?
C17A H17c 0.9600 2_656 ?
C17A H17c 0.9600 . ?
C10A H10a 0.9600 . ?
C10A H10b 0.9600 . ?
C10A H10c 0.9600 . ?

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
C1A Au1A C12A 180.0 . . ?
C1A N1A C3A 124.4(4) . . ?
C2A N1A C3A 122.9(4) . . ?
C2A N1A C1A 112.6(4) . . ?
C13A C12A Au1A 121.0(2) . . ?
C13A C12A Au1A 121.0(2) 2_656 . ?
C13A C12A C13A 117.9(5) 2_656 . ?
C14A C13A C12A 120.5(4) . . ?
C16A C13A C12A 120.6(4) . . ?
C16A C13A C14A 118.9(4) . . ?
H14A C14A C13A 119.4(2) . . ?
C15A C14A C13A 121.2(4) . . ?
C15A C14A H14A 119.4(3) . . ?
C14A C15A C14A 118.7(5) 2_656 . ?
C17A C15A C14A 120.6(3) . . ?
C17A C15A C14A 120.6(3) . 2_656 ?
C3D C2D F1D 118.4(4) . . ?
C1D C2D F1D 119.8(4) . . ?
C1D C2D C3D 121.8(5) . . ?
C8A C3A N1A 119.5(4) . . ?
C4A C3A N1A 118.2(4) . . ?
C4A C3A C8A 122.2(4) . . ?
C2D C3D F2D 118.3(5) . . ?
C1D C3D F2D 120.2(4) 7_656 . ?
C1D C3D C2D 121.5(4) 7_656 . ?
C2D C1D I1D 121.5(4) . . ?
C3D C1D I1D 121.8(3) 7_656 . ?
C3D C1D C2D 116.7(4) 7_656 . ?
C11A C8A C3A 121.8(5) . . ?
C7A C8A C3A 117.3(4) . . ?
C7A C8A C11A 120.8(5) . . ?
N1A C1A Au1A 125.6(3) . . ?
N1A C1A Au1A 125.6(3) 2_656 . ?
N1A C1A N1A 108.8(5) 2_656 . ?
C9A C4A C3A 122.3(5) . . ?
C5A C4A C3A 117.4(5) . . ?
C5A C4A C9A 120.3(5) . . ?
H11a C11A C8A 109.5 . . ?
H11b C11A C8A 109.5 . . ?
H11b C11A H11a 109.5 . . ?
H11c C11A C8A 109.5 . . ?
H11c C11A H11a 109.5 . . ?
H11c C11A H11b 109.5 . . ?
C5A C6A C7A 119.1(5) . . ?
C10A C6A C7A 121.6(6) . . ?
C10A C6A C5A 119.3(6) . . ?
H16a C16A C13A 109.5 . . ?
H16b C16A C13A 109.5 . . ?
H16b C16A H16a 109.5 . . ?
H16c C16A C13A 109.5 . . ?
H16c C16A H16a 109.5 . . ?
H16c C16A H16b 109.5 . . ?
C2A C2A N1A 102.4(3) 2_656 . ?
H2Aa C2A N1A 111.3(3) . . ?
H2Ab C2A N1A 111.3(4) . . ?
H2Ab C2A H2Aa 109.2 . . ?
C6A C7A C8A 122.5(5) . . ?
H7A C7A C8A 118.8(3) . . ?
H7A C7A C6A 118.8(3) . . ?
H9Aa C9A C4A 109.5 . . ?
H9Ab C9A C4A 109.5 . . ?
H9Ab C9A H9Aa 109.5 . . ?
H9Ac C9A C4A 109.5 . . ?
H9Ac C9A H9Aa 109.5 . . ?
H9Ac C9A H9Ab 109.5 . . ?
C6A C5A C4A 121.4(5) . . ?
H5A C5A C4A 119.3(3) . . ?
H5A C5A C6A 119.3(3) . . ?
H17a C17A C15A 109.5 2_656 . ?
H17a C17A C15A 109.5 . . ?
H17a C17A H17a 141.1(15) . 2_656 ?
H17b C17A C15A 109.5 . . ?
H17b C17A C15A 109.5 2_656 . ?
H17b C17A H17a 109.5 . . ?
H17b C17A H17a 109.5 2_656 2_656 ?
H17b C17A H17a 56.3 2_656 . ?
H17b C17A H17a 56.3 . 2_656 ?
H17b C17A H17b 141(3) 2_656 . ?
H17c C17A C15A 109.5 . . ?
H17c C17A C15A 109.5 2_656 . ?
H17c C17A H17a 56.3 . 2_656 ?
H17c C17A H17a 56.3 2_656 . ?
H17c C17A H17a 109.5 . . ?
H17c C17A H17a 109.5 2_656 2_656 ?
H17c C17A H17b 56.3 . 2_656 ?
H17c C17A H17b 109.5 2_656 2_656 ?
H17c C17A H17b 109.5 . . ?
H17c C17A H17b 56.3 2_656 . ?
H17c C17A H17c 141(4) 2_656 . ?
H10a C10A C6A 109.5 . . ?
H10b C10A C6A 109.5 . . ?
H10b C10A H10a 109.5 . . ?
H10c C10A C6A 109.5 . . ?
H10c C10A H10a 109.5 . . ?
H10c C10A H10b 109.5 . . ?

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
Au1A C12A C13A C14A 179.9(3) . . . . ?
Au1A C12A C13A C14A 179.9(3) . . 2_656 2_656 ?
Au1A C12A C13A C16A -0.1(3) . . . . ?
Au1A C12A C13A C16A -0.1(3) . . 2_656 2_656 ?
Au1A C1A N1A C3A 0.8(2) . . . . ?
Au1A C1A N1A C3A 0.8(2) . . 2_656 2_656 ?
Au1A C1A N1A C2A -176.2(4) . . 2_656 2_656 ?
Au1A C1A N1A C2A -176.2(4) . . . . ?
I1D C1D C2D F1D -1.2(4) . . . . ?
I1D C1D C2D C3D 178.9(4) . . . . ?
I1D C1D C3D F2D 0.7(4) . . 7_656 7_656 ?
I1D C1D C3D C2D -178.9(4) . . 7_656 7_656 ?
F2D C3D C2D F1D 0.0(6) . . . . ?
F2D C3D C2D C1D -180.0(5) . . . . ?
F2D C3D C1D C2D -180.0(5) . . 7_656 7_656 ?
F1D C2D C3D C1D -179.5(5) . . . 7_656 ?
F1D C2D C1D C3D 179.6(5) . . . 7_656 ?
N1A C3A C8A C11A 1.2(5) . . . . ?
N1A C3A C8A C7A 178.3(5) . . . . ?
N1A C3A C4A C9A -0.6(6) . . . . ?
N1A C3A C4A C5A -178.3(5) . . . . ?
N1A C1A N1A C3A -179.2(2) . . 2_656 2_656 ?
N1A C1A N1A C2A 3.8(4) . . 2_656 2_656 ?
N1A C2A C2A N1A 10.2(3) . . 2_656 2_656 ?
C12A C13A C14A C15A 0.3(4) . . . . ?
C12A C13A C14A C15A 0.3(4) 2_656 . . . ?
C13A C14A C15A C14A -0.1(6) . . . 2_656 ?
C13A C14A C15A C17A 179.9(3) . . . . ?
C2D C3D C1D C2D -0.4(5) . . 7_656 7_656 ?
C2D C1D C3D C2D 0.4(4) . . 7_656 7_656 ?
C3A C8A C7A C6A -0.0(6) . . . . ?
C3A C4A C5A C6A -0.0(6) . . . . ?
C8A C7A C6A C5A 0.4(7) . . . . ?
C8A C7A C6A C10A -178.4(7) . . . . ?
C4A C5A C6A C7A -0.4(8) . . . . ?
C4A C5A C6A C10A 178.5(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.163
_oxdiff_exptl_absorpt_empirical_full_min 0.579
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Mes-IPFB_123K
_database_code_depnum_ccdc_archive 'CCDC 2219142'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_chemical_formula_moiety         'C30 H37 Au N2, C6 F5 I'
_chemical_formula_sum            'C36 H37 Au F5 I N2'
_chemical_formula_weight         916.571
_chemical_oxdiff_formula         'Au I F N C H'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -4.01093 7.72880 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.32485(5)
_cell_length_b                   13.62150(7)
_cell_length_c                   23.47007(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.4045(4)
_cell_angle_gamma                90
_cell_volume                     3597.93(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    50664
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.0570
_cell_measurement_theta_min      3.7320
_exptl_absorpt_coefficient_mu    14.863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
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_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_description       block
_exptl_crystal_F_000             1767.131
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9789
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            70735
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9789
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.42
_diffrn_reflns_theta_min         3.76
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9789
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     81.00 108.00   0.50    0.05    --   49.03  77.00  30.00   54
  2  ω     37.00  63.00   0.50    0.05    --   49.03  77.00  60.00   52
  3  ω     32.00  63.00   0.50    0.05    --   49.03  77.00 120.00   62
  4  ω     38.00  63.00   0.50    0.05    --   49.03  77.00  90.00   50
  5  ω     96.00 121.00   0.50    0.05    --   49.03  77.00  90.00   50
  6  ω     38.00  67.00   0.50    0.05    --   49.03  77.00  30.00   58
  7  ω     28.00  55.00   0.50    0.05    --   49.03  77.00   0.00   54
  8  ω     66.00 107.00   0.50    0.05    --   49.03  30.00 -47.00   82
  9  ω    -13.00  24.00   0.50    0.05    --  -49.03  19.00  90.00   74
 10  ω    -28.00  -2.00   0.50    0.05    --  -49.03  30.00 -47.00   52
 11  ω     31.00  95.00   0.50    0.14    --  102.75-125.00  90.00  128
 12  ω     34.00  68.00   0.50    0.14    --  102.75 -77.00  90.00   68
 13  ω     76.00 124.00   0.50    0.14    --  102.75 -77.00  90.00   96
 14  ω     34.00  65.00   0.50    0.14    --  102.75 -57.00 -60.00   62
 15  ω     31.00  68.00   0.50    0.14    --  102.75 -57.00 -90.00   74
 16  ω     32.00  68.00   0.50    0.14    --  102.75 -57.00-120.00   72
 17  ω     31.00  68.00   0.50    0.14    --  102.75 -57.00-150.00   74
 18  ω     31.00  69.00   0.50    0.14    --  102.75 -57.00-180.00   76
 19  ω    -23.00  29.00   0.50    0.05    --   49.03 -30.00 152.00  104
 20  ω    -22.00  41.00   0.50    0.05    --   49.03 -37.00  30.00  126
 21  ω    101.00 136.00   0.50    0.14    --  102.75  30.00 -47.00   70
 22  ω     82.00 108.00   0.50    0.14    --  102.75  77.00  30.00   52
 23  ω     83.00 108.00   0.50    0.14    --  102.75  77.00  60.00   50
 24  ω     90.00 147.00   0.50    0.14    --  102.75  57.00  30.00  114
 25  ω    119.00 170.00   0.50    0.14    --  102.75  37.00-120.00  102
 26  ω    -64.00 -34.00   0.50    0.14    -- -102.00  57.00  60.00   60
 27  ω    -60.00 -35.00   0.50    0.14    -- -102.00  57.00  90.00   50
 28  ω    -62.00 -36.00   0.50    0.14    -- -102.00  57.00 120.00   52
 29  ω    -60.00 -30.00   0.50    0.14    -- -102.00  57.00 150.00   60
 30  ω    -78.00 -49.00   0.50    0.05    --  -49.03 -19.00  60.00   58
 31  ω   -107.00 -48.00   0.50    0.14    -- -102.00 125.00 -30.00  118
 32  ω   -109.00 -48.00   0.50    0.05    --  -49.03 -30.00 152.00  122
 33  ω   -119.00 -81.00   0.50    0.05    --  -49.03 -19.00  60.00   76
 34  ω    -79.00 -40.00   0.50    0.05    --  -49.03 -57.00 -60.00   78
 35  ω   -107.00 -81.00   0.50    0.14    -- -102.00 -77.00  73.64   52
 36  ω   -107.00 -81.00   0.50    0.14    -- -102.00 -77.00 120.00   52
 37  ω   -109.00 -83.00   0.50    0.14    -- -102.00 -77.00  60.00   52
 38  ω   -106.00 -81.00   0.50    0.14    -- -102.00 -77.00  90.00   50
 39  ω   -110.00 -81.00   0.50    0.14    -- -102.00 -77.00  30.00   58
 40  ω   -158.00-132.00   0.50    0.14    -- -102.00 -77.00  90.00   52
 41  ω   -169.00-143.00   0.50    0.14    -- -102.00 -77.00  60.00   52
 42  ω   -174.00-149.00   0.50    0.14    -- -102.00 -76.00  52.64   50
 43  ω   -169.00-143.00   0.50    0.14    -- -102.00 -77.00  30.00   52
 44  ω   -113.00 -82.00   0.50    0.14    -- -102.00 -76.00  16.59   62
 45  ω   -107.00 -82.00   0.50    0.14    -- -102.00 -76.00  52.64   50
 46  ω   -110.00 -82.00   0.50    0.14    -- -102.00 -74.00  77.39   56
 47  ω   -108.00 -82.00   0.50    0.14    -- -102.00 -75.00  88.40   52
 48  ω   -108.00 -82.00   0.50    0.14    -- -102.00 -74.00  96.92   52
 49  ω   -112.00 -87.00   0.50    0.14    -- -102.00 -75.00  95.53   50
 50  ω   -108.00 -82.00   0.50    0.14    -- -102.00 -74.00 113.97   52
 51  ω   -107.00 -82.00   0.50    0.14    -- -102.00 -74.00 132.09   50
 52  ω   -110.00 -85.00   0.50    0.14    -- -102.00 -67.00 103.95   50
 53  ω   -111.00 -86.00   0.50    0.14    -- -102.00 -66.00  82.76   50
 54  ω   -113.00 -88.00   0.50    0.14    -- -102.00 -64.00 115.45   50
 55  ω   -146.00 -85.00   0.50    0.14    -- -102.00 -69.00  66.59  122
 56  ω   -173.00 -86.00   0.50    0.14    -- -102.00 -64.00  48.98  174
 57  ω   -110.00 -84.00   0.50    0.14    -- -102.00 -71.00  18.20   52
 58  ω   -109.00 -84.00   0.50    0.14    -- -102.00 -70.00  35.08   50
 59  ω   -111.00 -86.00   0.50    0.14    -- -102.00 -64.00  31.48   50
 60  ω   -113.00 -87.00   0.50    0.14    -- -102.00 -62.00  92.30   52
 61  ω   -157.00 -88.00   0.50    0.14    -- -102.00 -59.00 104.24  138
 62  ω   -173.00 -89.00   0.50    0.14    -- -102.00 -57.00 120.00  168
 63  ω   -115.00 -90.00   0.50    0.14    -- -102.00 -60.00  86.35   50
 64  ω   -139.00 -91.00   0.50    0.14    -- -102.00 -51.00  72.10   96
 65  ω   -152.00-127.00   0.50    0.14    -- -102.00 -55.00  25.08   50
 66  ω   -158.00-133.00   0.50    0.14    -- -102.00 -30.00 152.00   50
 67  ω   -174.00 -88.00   0.50    0.14    -- -102.00 -61.00  14.13  172
 68  ω   -116.00 -91.00   0.50    0.14    -- -102.00 -55.00  25.08   50
 69  ω   -161.00-136.00   0.50    0.14    -- -102.00 -37.00 -30.00   50
 70  ω   -168.00 -91.00   0.50    0.14    -- -102.00 -57.00   0.00  154
 71  ω   -105.00 -80.00   0.50    0.14    -- -102.00 -81.00  44.62   50
 72  ω   -105.00 -80.00   0.50    0.14    -- -102.00 -85.00 112.63   50
 73  ω   -120.00 -90.00   0.50    0.05    --  -49.03-125.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1016842000
_diffrn_orient_matrix_UB_12      0.0272616000
_diffrn_orient_matrix_UB_13      0.0464725000
_diffrn_orient_matrix_UB_21      0.0753732000
_diffrn_orient_matrix_UB_22      0.0351815000
_diffrn_orient_matrix_UB_23      -0.0467528000
_diffrn_orient_matrix_UB_31      -0.0521513000
_diffrn_orient_matrix_UB_32      0.1040357000
_diffrn_orient_matrix_UB_33      0.0035957000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                7138
_reflns_number_total             7408
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.9958
_refine_diff_density_min         -0.6032
_refine_diff_density_rms         0.0994
_refine_ls_d_res_high            0.7931
_refine_ls_d_res_low             11.7624
_refine_ls_goodness_of_fit_ref   1.0468
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.0468
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+4.7208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0590
_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 Secondary CH2 refined with riding coordinates:
 C3A(H3Aa,H3Ab), C2A(H2Aa,H2Ab)
2.b Aromatic/amide H refined with riding coordinates:
 C24A(H24A), C26A(H26A), C17A(H17A), C6A(H6A), C8A(H8A), C15A(H15A)
2.c Idealised Me refined as rotating group:
 C28A(H28a,H28b,H28c), C29A(H29a,H29b,H29c), C19A(H19a,H19b,H19c), C10A(H10a,
 H10b,H10c), C30A(H30a,H30b,H30c), C21A(H21a,H21b,H21c), C11A(H11a,H11b,H11c),
 C12A(H12a,H12b,H12c), C20A(H20a,H20b,H20c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Au1A Au 0.34646(2) 0.28175(2) 0.300280(11) 0.01730(16) Uani 1.000000 .
I1D I 0.10656(4) 0.29802(4) 0.37683(2) 0.0356(2) Uani 1.000000 .
F11D F -0.08766(18) 0.47261(16) 0.38180(8) 0.0428(5) Uani 1.000000 .
F10D F -0.22089(18) 0.52855(16) 0.46318(9) 0.0476(5) Uani 1.000000 .
F9D F -0.2029(2) 0.43256(19) 0.56557(9) 0.0535(6) Uani 1.000000 .
F7D F 0.0842(2) 0.22329(16) 0.50361(9) 0.0494(5) Uani 1.000000 .
F8D F -0.0505(2) 0.28042(19) 0.58497(9) 0.0558(6) Uani 1.000000 .
N2A N 0.5349(2) 0.42910(17) 0.33589(10) 0.0248(5) Uani 1.000000 .
N1A N 0.4176(2) 0.48424(17) 0.26381(11) 0.0265(5) Uani 1.000000 .
C1A C 0.4390(2) 0.4094(2) 0.29961(11) 0.0212(5) Uani 1.000000 .
C24A C 0.1319(2) 0.0239(2) 0.25457(12) 0.0261(6) Uani 1.000000 .
H24A H 0.0781(2) 0.0042(2) 0.22265(12) 0.0313(7) Uiso 1.000000 R
C23A C 0.1830(2) 0.1177(2) 0.25465(11) 0.0221(5) Uani 1.000000 .
C26A C 0.2375(3) -0.0101(2) 0.34577(13) 0.0299(6) Uani 1.000000 .
H26A H 0.2575(3) -0.0536(2) 0.37699(13) 0.0358(7) Uiso 1.000000 R
C25A C 0.1577(3) -0.0408(2) 0.29982(13) 0.0285(6) Uani 1.000000 .
C27A C 0.2891(3) 0.0833(2) 0.34707(12) 0.0265(6) Uani 1.000000 .
C22A C 0.2630(2) 0.14938(19) 0.30119(11) 0.0209(5) Uani 1.000000 .
C13A C 0.5802(2) 0.3643(2) 0.38102(12) 0.0243(5) Uani 1.000000 .
C14A C 0.6701(3) 0.2979(2) 0.37075(13) 0.0268(6) Uani 1.000000 .
C3A C 0.5860(3) 0.5270(2) 0.32623(14) 0.0323(7) Uani 1.000000 .
H3Aa H 0.5804(3) 0.5709(2) 0.35942(14) 0.0387(8) Uiso 1.000000 R
H3Ab H 0.6701(3) 0.5219(2) 0.31874(14) 0.0387(8) Uiso 1.000000 R
C17A C 0.5745(3) 0.2988(3) 0.47506(14) 0.0372(7) Uani 1.000000 .
H17A H 0.5430(3) 0.2997(3) 0.51092(14) 0.0447(9) Uiso 1.000000 R
C6A C 0.1305(3) 0.5412(2) 0.17872(13) 0.0308(6) Uani 1.000000 .
H6A H 0.0593(3) 0.5760(2) 0.18297(13) 0.0370(7) Uiso 1.000000 R
C5A C 0.2192(3) 0.5364(2) 0.22475(13) 0.0275(6) Uani 1.000000 .
C18A C 0.5312(3) 0.3656(2) 0.43262(13) 0.0301(6) Uani 1.000000 .
C28A C 0.1517(3) 0.1836(2) 0.20334(13) 0.0308(6) Uani 1.000000 .
H28a H 0.2192(8) 0.1870(14) 0.1807(6) 0.0463(10) Uiso 1.000000 GR
H28b H 0.0824(13) 0.1569(10) 0.1796(6) 0.0463(10) Uiso 1.000000 GR
H28c H 0.133(2) 0.2496(5) 0.21646(13) 0.0463(10) Uiso 1.000000 GR
C7A C 0.1437(3) 0.4963(2) 0.12689(13) 0.0330(7) Uani 1.000000 .
C29A C 0.0992(3) -0.1400(2) 0.30012(16) 0.0410(8) Uani 1.000000 .
H29a H 0.0359(17) -0.1382(6) 0.3254(9) 0.0615(12) Uiso 1.000000 GR
H29b H 0.065(2) -0.1568(9) 0.2611(3) 0.0615(12) Uiso 1.000000 GR
H29c H 0.1583(6) -0.1894(4) 0.3141(11) 0.0615(12) Uiso 1.000000 GR
C1D C 0.0019(2) 0.3453(2) 0.44004(12) 0.0281(6) Uani 1.000000 .
C2A C 0.5072(3) 0.5629(2) 0.27324(15) 0.0380(7) Uani 1.000000 .
H2Aa H 0.5531(3) 0.5697(2) 0.23994(15) 0.0456(9) Uiso 1.000000 R
H2Ab H 0.4698(3) 0.6267(2) 0.28057(15) 0.0456(9) Uiso 1.000000 R
C8A C 0.2485(3) 0.4456(3) 0.12105(14) 0.0360(7) Uani 1.000000 .
H8A H 0.2579(3) 0.4139(3) 0.08578(14) 0.0432(8) Uiso 1.000000 R
C9A C 0.3399(3) 0.4405(2) 0.16581(13) 0.0318(6) Uani 1.000000 .
C3D C -0.0586(3) 0.3277(3) 0.53441(13) 0.0372(7) Uani 1.000000 .
C2D C 0.0098(3) 0.2984(2) 0.49241(14) 0.0324(6) Uani 1.000000 .
C4A C 0.3238(2) 0.4870(2) 0.21711(12) 0.0249(6) Uani 1.000000 .
C19A C 0.7187(3) 0.2947(3) 0.31379(16) 0.0380(7) Uani 1.000000 .
H19a H 0.6563(8) 0.273(2) 0.2842(3) 0.0570(11) Uiso 1.000000 GR
H19b H 0.746(2) 0.3604(5) 0.3041(6) 0.0570(11) Uiso 1.000000 GR
H19c H 0.7858(16) 0.2489(16) 0.3159(4) 0.0570(11) Uiso 1.000000 GR
C16A C 0.6619(3) 0.2312(3) 0.46630(15) 0.0384(8) Uani 1.000000 .
C6D C -0.0761(3) 0.4228(2) 0.43146(12) 0.0305(6) Uani 1.000000 .
C10A C 0.2011(3) 0.5825(3) 0.28177(14) 0.0363(7) Uani 1.000000 .
H10a H 0.1248(11) 0.6173(16) 0.2784(3) 0.0545(10) Uiso 1.000000 GR
H10b H 0.201(2) 0.5312(3) 0.3110(3) 0.0545(10) Uiso 1.000000 GR
H10c H 0.2656(13) 0.6291(14) 0.2929(6) 0.0545(10) Uiso 1.000000 GR
C15A C 0.7092(3) 0.2319(2) 0.41423(14) 0.0332(7) Uani 1.000000 .
H15A H 0.7697(3) 0.1861(2) 0.40803(14) 0.0398(8) Uiso 1.000000 R
C30A C 0.3761(3) 0.1107(3) 0.39839(15) 0.0426(8) Uani 1.000000 .
H30a H 0.3759(19) 0.0597(11) 0.4278(5) 0.0639(12) Uiso 1.000000 GR
H30b H 0.4560(5) 0.117(2) 0.3865(3) 0.0639(12) Uiso 1.000000 GR
H30c H 0.3525(15) 0.1735(11) 0.4141(8) 0.0639(12) Uiso 1.000000 GR
C21A C 0.4299(3) 0.4340(3) 0.44094(15) 0.0411(8) Uani 1.000000 .
H21a H 0.4528(9) 0.5015(4) 0.4329(12) 0.0616(12) Uiso 1.000000 GR
H21b H 0.3600(8) 0.4155(13) 0.4147(9) 0.0616(12) Uiso 1.000000 GR
H21c H 0.4110(17) 0.4293(15) 0.4806(4) 0.0616(12) Uiso 1.000000 GR
C4D C -0.1366(3) 0.4046(3) 0.52461(13) 0.0362(7) Uani 1.000000 .
C11A C 0.0460(3) 0.5016(3) 0.07760(16) 0.0473(9) Uani 1.000000 .
H11a H -0.0179(13) 0.4561(17) 0.0845(6) 0.0709(13) Uiso 1.000000 GR
H11b H 0.0145(18) 0.5687(6) 0.0744(8) 0.0709(13) Uiso 1.000000 GR
H11c H 0.0780(7) 0.484(2) 0.0419(3) 0.0709(13) Uiso 1.000000 GR
C5D C -0.1460(3) 0.4530(2) 0.47293(13) 0.0331(7) Uani 1.000000 .
C12A C 0.4519(3) 0.3835(3) 0.15915(16) 0.0448(8) Uani 1.000000 .
H12a H 0.4526(13) 0.3229(11) 0.1817(10) 0.0673(13) Uiso 1.000000 GR
H12b H 0.4545(13) 0.3673(19) 0.1186(2) 0.0673(13) Uiso 1.000000 GR
H12c H 0.5213(3) 0.4234(9) 0.1728(12) 0.0673(13) Uiso 1.000000 GR
C20A C 0.7023(4) 0.1564(4) 0.51174(19) 0.0614(12) Uani 1.000000 .
H20a H 0.705(3) 0.1870(8) 0.5497(2) 0.0921(18) Uiso 1.000000 GR
H20b H 0.6462(18) 0.1014(13) 0.5094(10) 0.0921(18) Uiso 1.000000 GR
H20c H 0.7815(15) 0.132(2) 0.5057(9) 0.0921(18) Uiso 1.000000 GR

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Au1A -0.00000005(3) -0.000000028(12) -0.000000014(7) -0.000000002(10)
-0.000000016(4) -0.000000001(4) 0.000000074(18) -0.000000001(5) 0.000000002(3)
-0.000000004(3)
I1D 0.00000003(6) -0.00000010(3) 0.000000012(16) 0.00000004(2) -0.000000009(9)
-0.000000009(7) -0.00000017(5) 0.000000074(12) -0.000000014(6) 0.000000026(7)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Au1A -0.000000070(3) -0.0000000004(9) -0.0000000027(6) -0.0000000003(7)
0.0000000001(2) -0.0000000042(2) -0.0000000014(6) 0.0000000001(2)
-0.00000000015(11) -0.00000000041(15) -0.0000000286(16) 0.0000000004(3)
-0.00000000248(16) 0.00000000002(10) -0.00000000301(17)
I1D -0.000000050(6) -0.000000001(2) 0.0000000019(13) 0.0000000010(14)
-0.0000000007(6) -0.0000000034(5) -0.0000000020(16) 0.0000000003(5)
-0.0000000004(3) 0.0000000003(3) -0.000000032(3) -0.0000000002(8)
-0.0000000016(3) -0.0000000005(2) -0.0000000025(3)


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
Au1A C1A 2.031(3) . ?
Au1A C22A 2.037(3) . ?
I1D C1D 2.101(3) . ?
F11D C6D 1.342(3) . ?
F10D C5D 1.337(4) . ?
F9D C4D 1.339(4) . ?
F7D C2D 1.332(4) . ?
F8D C3D 1.344(4) . ?
N2A C1A 1.331(3) . ?
N2A C13A 1.429(4) . ?
N2A C3A 1.480(4) . ?
N1A C1A 1.326(4) . ?
N1A C2A 1.476(4) . ?
N1A C4A 1.439(4) . ?
C24A H24A 0.9500 . ?
C24A C23A 1.403(4) . ?
C24A C25A 1.386(4) . ?
C23A C22A 1.407(4) . ?
C23A C28A 1.512(4) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.392(4) . ?
C26A C27A 1.399(4) . ?
C25A C29A 1.504(4) . ?
C27A C22A 1.409(4) . ?
C27A C30A 1.515(4) . ?
C13A C14A 1.403(4) . ?
C13A C18A 1.387(4) . ?
C14A C19A 1.502(5) . ?
C14A C15A 1.395(4) . ?
C3A H3Aa 0.9900 . ?
C3A H3Ab 0.9900 . ?
C3A C2A 1.528(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.397(5) . ?
C17A C16A 1.384(5) . ?
C6A H6A 0.9500 . ?
C6A C5A 1.392(4) . ?
C6A C7A 1.384(5) . ?
C5A C4A 1.392(4) . ?
C5A C10A 1.513(4) . ?
C18A C21A 1.508(5) . ?
C28A H28a 0.9800 . ?
C28A H28b 0.9800 . ?
C28A H28c 0.9800 . ?
C7A C8A 1.393(5) . ?
C7A C11A 1.511(4) . ?
C29A H29a 0.9800 . ?
C29A H29b 0.9800 . ?
C29A H29c 0.9800 . ?
C1D C2D 1.379(4) . ?
C1D C6D 1.377(4) . ?
C2A H2Aa 0.9900 . ?
C2A H2Ab 0.9900 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.392(5) . ?
C9A C4A 1.391(4) . ?
C9A C12A 1.510(5) . ?
C3D C2D 1.379(5) . ?
C3D C4D 1.374(5) . ?
C19A H19a 0.9800 . ?
C19A H19b 0.9800 . ?
C19A H19c 0.9800 . ?
C16A C15A 1.388(5) . ?
C16A C20A 1.508(5) . ?
C6D C5D 1.384(4) . ?
C10A H10a 0.9800 . ?
C10A H10b 0.9800 . ?
C10A H10c 0.9800 . ?
C15A H15A 0.9500 . ?
C30A H30a 0.9800 . ?
C30A H30b 0.9800 . ?
C30A H30c 0.9800 . ?
C21A H21a 0.9800 . ?
C21A H21b 0.9800 . ?
C21A H21c 0.9800 . ?
C4D C5D 1.374(5) . ?
C11A H11a 0.9800 . ?
C11A H11b 0.9800 . ?
C11A H11c 0.9800 . ?
C12A H12a 0.9800 . ?
C12A H12b 0.9800 . ?
C12A H12c 0.9800 . ?
C20A H20a 0.9800 . ?
C20A H20b 0.9800 . ?
C20A H20c 0.9800 . ?

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
C22A Au1A C1A 176.58(10) . . ?
C13A N2A C1A 123.3(2) . . ?
C3A N2A C1A 112.9(2) . . ?
C3A N2A C13A 123.8(2) . . ?
C2A N1A C1A 112.9(2) . . ?
C4A N1A C1A 124.8(2) . . ?
C4A N1A C2A 122.1(2) . . ?
N2A C1A Au1A 123.6(2) . . ?
N1A C1A Au1A 127.2(2) . . ?
N1A C1A N2A 109.2(2) . . ?
C23A C24A H24A 119.11(16) . . ?
C25A C24A H24A 119.11(17) . . ?
C25A C24A C23A 121.8(3) . . ?
C22A C23A C24A 120.7(3) . . ?
C28A C23A C24A 118.7(2) . . ?
C28A C23A C22A 120.6(2) . . ?
C25A C26A H26A 119.21(18) . . ?
C27A C26A H26A 119.21(17) . . ?
C27A C26A C25A 121.6(3) . . ?
C26A C25A C24A 117.8(3) . . ?
C29A C25A C24A 121.3(3) . . ?
C29A C25A C26A 121.0(3) . . ?
C22A C27A C26A 120.8(3) . . ?
C30A C27A C26A 118.3(3) . . ?
C30A C27A C22A 120.8(3) . . ?
C23A C22A Au1A 121.5(2) . . ?
C27A C22A Au1A 121.0(2) . . ?
C27A C22A C23A 117.4(2) . . ?
C14A C13A N2A 118.6(3) . . ?
C18A C13A N2A 119.6(3) . . ?
C18A C13A C14A 121.8(3) . . ?
C19A C14A C13A 121.1(3) . . ?
C15A C14A C13A 117.8(3) . . ?
C15A C14A C19A 121.0(3) . . ?
H3Aa C3A N2A 111.33(16) . . ?
H3Ab C3A N2A 111.33(15) . . ?
H3Ab C3A H3Aa 109.2 . . ?
C2A C3A N2A 102.2(2) . . ?
C2A C3A H3Aa 111.33(19) . . ?
C2A C3A H3Ab 111.33(18) . . ?
C18A C17A H17A 119.09(19) . . ?
C16A C17A H17A 119.1(2) . . ?
C16A C17A C18A 121.8(3) . . ?
C5A C6A H6A 119.26(18) . . ?
C7A C6A H6A 119.26(18) . . ?
C7A C6A C5A 121.5(3) . . ?
C4A C5A C6A 118.3(3) . . ?
C10A C5A C6A 120.7(3) . . ?
C10A C5A C4A 121.1(3) . . ?
C17A C18A C13A 118.1(3) . . ?
C21A C18A C13A 120.3(3) . . ?
C21A C18A C17A 121.4(3) . . ?
H28a C28A C23A 109.5 . . ?
H28b C28A C23A 109.5 . . ?
H28b C28A H28a 109.5 . . ?
H28c C28A C23A 109.5 . . ?
H28c C28A H28a 109.5 . . ?
H28c C28A H28b 109.5 . . ?
C8A C7A C6A 118.8(3) . . ?
C11A C7A C6A 120.7(3) . . ?
C11A C7A C8A 120.5(3) . . ?
H29a C29A C25A 109.5 . . ?
H29b C29A C25A 109.5 . . ?
H29b C29A H29a 109.5 . . ?
H29c C29A C25A 109.5 . . ?
H29c C29A H29a 109.5 . . ?
H29c C29A H29b 109.5 . . ?
C2D C1D I1D 120.1(2) . . ?
C6D C1D I1D 122.4(2) . . ?
C6D C1D C2D 117.6(3) . . ?
C3A C2A N1A 102.6(2) . . ?
H2Aa C2A N1A 111.24(18) . . ?
H2Aa C2A C3A 111.24(18) . . ?
H2Ab C2A N1A 111.24(17) . . ?
H2Ab C2A C3A 111.24(19) . . ?
H2Ab C2A H2Aa 109.2 . . ?
H8A C8A C7A 119.31(19) . . ?
C9A C8A C7A 121.4(3) . . ?
C9A C8A H8A 119.31(19) . . ?
C4A C9A C8A 118.2(3) . . ?
C12A C9A C8A 120.7(3) . . ?
C12A C9A C4A 121.1(3) . . ?
C2D C3D F8D 120.3(3) . . ?
C4D C3D F8D 119.5(3) . . ?
C4D C3D C2D 120.2(3) . . ?
C1D C2D F7D 120.6(3) . . ?
C3D C2D F7D 118.3(3) . . ?
C3D C2D C1D 121.1(3) . . ?
C5A C4A N1A 118.8(3) . . ?
C9A C4A N1A 119.4(3) . . ?
C9A C4A C5A 121.8(3) . . ?
H19a C19A C14A 109.5 . . ?
H19b C19A C14A 109.5 . . ?
H19b C19A H19a 109.5 . . ?
H19c C19A C14A 109.5 . . ?
H19c C19A H19a 109.5 . . ?
H19c C19A H19b 109.5 . . ?
C15A C16A C17A 118.6(3) . . ?
C20A C16A C17A 120.6(4) . . ?
C20A C16A C15A 120.7(4) . . ?
C1D C6D F11D 120.9(3) . . ?
C5D C6D F11D 116.9(3) . . ?
C5D C6D C1D 122.2(3) . . ?
H10a C10A C5A 109.5 . . ?
H10b C10A C5A 109.5 . . ?
H10b C10A H10a 109.5 . . ?
H10c C10A C5A 109.5 . . ?
H10c C10A H10a 109.5 . . ?
H10c C10A H10b 109.5 . . ?
C16A C15A C14A 121.8(3) . . ?
H15A C15A C14A 119.11(19) . . ?
H15A C15A C16A 119.1(2) . . ?
H30a C30A C27A 109.5 . . ?
H30b C30A C27A 109.5 . . ?
H30b C30A H30a 109.5 . . ?
H30c C30A C27A 109.5 . . ?
H30c C30A H30a 109.5 . . ?
H30c C30A H30b 109.5 . . ?
H21a C21A C18A 109.5 . . ?
H21b C21A C18A 109.5 . . ?
H21b C21A H21a 109.5 . . ?
H21c C21A C18A 109.5 . . ?
H21c C21A H21a 109.5 . . ?
H21c C21A H21b 109.5 . . ?
C3D C4D F9D 119.9(3) . . ?
C5D C4D F9D 120.2(3) . . ?
C5D C4D C3D 119.9(3) . . ?
H11a C11A C7A 109.5 . . ?
H11b C11A C7A 109.5 . . ?
H11b C11A H11a 109.5 . . ?
H11c C11A C7A 109.5 . . ?
H11c C11A H11a 109.5 . . ?
H11c C11A H11b 109.5 . . ?
C6D C5D F10D 120.7(3) . . ?
C4D C5D F10D 120.4(3) . . ?
C4D C5D C6D 119.0(3) . . ?
H12a C12A C9A 109.5 . . ?
H12b C12A C9A 109.5 . . ?
H12b C12A H12a 109.5 . . ?
H12c C12A C9A 109.5 . . ?
H12c C12A H12a 109.5 . . ?
H12c C12A H12b 109.5 . . ?
H20a C20A C16A 109.5 . . ?
H20b C20A C16A 109.5 . . ?
H20b C20A H20a 109.5 . . ?
H20c C20A C16A 109.5 . . ?
H20c C20A H20a 109.5 . . ?
H20c C20A H20b 109.5 . . ?

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
Au1A C1A N2A C13A -2.9(3) . . . . ?
Au1A C1A N2A C3A 179.8(2) . . . . ?
Au1A C1A N1A C2A -176.3(3) . . . . ?
Au1A C1A N1A C4A -1.5(3) . . . . ?
Au1A C22A C23A C24A 176.1(2) . . . . ?
Au1A C22A C23A C28A -3.0(3) . . . . ?
Au1A C22A C27A C26A -175.7(2) . . . . ?
Au1A C22A C27A C30A 2.7(3) . . . . ?
I1D C1D C2D F7D 0.4(3) . . . . ?
I1D C1D C2D C3D -179.6(2) . . . . ?
I1D C1D C6D F11D -0.7(3) . . . . ?
I1D C1D C6D C5D 179.2(2) . . . . ?
F11D C6D C1D C2D 179.3(3) . . . . ?
F11D C6D C5D F10D -0.1(3) . . . . ?
F11D C6D C5D C4D -179.6(3) . . . . ?
F10D C5D C6D C1D -179.9(3) . . . . ?
F10D C5D C4D F9D 0.3(3) . . . . ?
F10D C5D C4D C3D -179.4(3) . . . . ?
F9D C4D C3D F8D 0.7(4) . . . . ?
F9D C4D C3D C2D 179.9(3) . . . . ?
F9D C4D C5D C6D 179.8(3) . . . . ?
F7D C2D C1D C6D -179.5(3) . . . . ?
F7D C2D C3D F8D -0.7(4) . . . . ?
F7D C2D C3D C4D -179.8(3) . . . . ?
F8D C3D C2D C1D 179.3(3) . . . . ?
F8D C3D C4D C5D -179.6(3) . . . . ?
N2A C1A N1A C2A 2.4(3) . . . . ?
N2A C1A N1A C4A 177.2(2) . . . . ?
N2A C13A C14A C19A 0.2(3) . . . . ?
N2A C13A C14A C15A -176.9(3) . . . . ?
N2A C13A C18A C17A 177.6(3) . . . . ?
N2A C13A C18A C21A 0.7(3) . . . . ?
N2A C3A C2A N1A 4.6(3) . . . . ?
N1A C4A C5A C6A 178.1(3) . . . . ?
N1A C4A C5A C10A -2.8(3) . . . . ?
N1A C4A C9A C8A -179.0(3) . . . . ?
N1A C4A C9A C12A 2.6(3) . . . . ?
C24A C23A C22A C27A 0.0(3) . . . . ?
C24A C25A C26A C27A 0.9(3) . . . . ?
C23A C22A C27A C26A 0.4(3) . . . . ?
C23A C22A C27A C30A 178.9(3) . . . . ?
C13A C14A C15A C16A -0.3(3) . . . . ?
C13A C18A C17A C16A -1.4(3) . . . . ?
C14A C15A C16A C17A -0.6(4) . . . . ?
C14A C15A C16A C20A 177.6(3) . . . . ?
C6A C5A C4A C9A -2.0(3) . . . . ?
C6A C7A C8A C9A -0.8(4) . . . . ?
C5A C4A C9A C8A 1.0(3) . . . . ?
C5A C4A C9A C12A -177.3(3) . . . . ?
C7A C8A C9A C4A 0.4(4) . . . . ?
C7A C8A C9A C12A 178.7(3) . . . . ?
C1D C2D C3D C4D 0.1(4) . . . . ?
C1D C6D C5D C4D 0.6(4) . . . . ?
C3D C4D C5D C6D 0.1(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.816
_oxdiff_exptl_absorpt_empirical_full_min 0.715
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Ph-14-FIB-DCM_293K
_database_code_depnum_ccdc_archive 'CCDC 2219131'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_chemical_formula_moiety         'C27 H31 Au N2, 2(C3 F2 I), C H2 Cl2'
_chemical_formula_sum            'C34 H33 Au Cl2 F4 I2 N2'
_chemical_formula_weight         1067.329
_chemical_oxdiff_formula         'Au I Cl F N C H'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -4.01093 7.72880 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.3982(1)
_cell_length_b                   10.7030(1)
_cell_length_c                   17.5621(2)
_cell_angle_alpha                74.354(1)
_cell_angle_beta                 81.135(1)
_cell_angle_gamma                79.723(1)
_cell_volume                     1840.28(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19185
_cell_measurement_temperature    293
_cell_measurement_theta_max      76.3480
_cell_measurement_theta_min      2.5900
_exptl_absorpt_coefficient_mu    22.410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
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_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1009.393
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.9989
_diffrn_reflns_Laue_measured_fraction_max 0.9623
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25340
_diffrn_reflns_point_group_measured_fraction_full 0.9989
_diffrn_reflns_point_group_measured_fraction_max 0.9623
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.49
_diffrn_reflns_theta_min         2.63
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9623
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     99.00 174.00   0.50    0.16    --  102.75  57.00  60.00  150
  2  ω     90.00 154.00   0.50    0.16    --  102.75  57.00   0.00  128
  3  ω     91.00 122.00   0.50    0.16    --  102.75  57.00 -30.00   62
  4  ω    129.00 171.00   0.50    0.16    --  102.75  57.00 -30.00   84
  5  ω    129.00 155.00   0.50    0.16    --  102.75  37.00-150.00   52
  6  ω     36.00  91.00   0.50    0.16    --  102.75 -99.00   0.00  110
  7  ω     81.00 109.00   0.50    0.16    --  102.75-152.00  10.00   56
  8  ω     60.00 105.00   0.50    0.05    --   49.03-152.00  10.00   90
  9  ω     49.00  75.00   0.50    0.16    --  102.75 -99.00 -60.00   52
 10  ω     46.00 102.00   0.50    0.16    --  102.75 -99.00  30.00  112
 11  ω     81.00 106.00   0.50    0.16    --  102.75 -99.00 -60.00   50
 12  ω     38.00  64.00   0.50    0.16    --  102.75 -99.00  60.00   52
 13  ω     36.00  78.00   0.50    0.16    --  102.75-125.00 120.00   84
 14  ω     46.00  72.00   0.50    0.16    --  102.75-121.00 170.00   52
 15  ω     32.00 106.00   0.50    0.16    --  102.75 -99.00 120.00  148
 16  ω     26.00  88.00   0.50    0.05    --   49.03-121.00 170.00  124
 17  ω     74.00 106.00   0.50    0.16    --  102.75 -99.00  60.00   64
 18  ω     73.00  99.00   0.50    0.16    --  102.75 -99.00-180.00   52
 19  ω     32.00  57.00   0.50    0.16    --  102.75 -99.00-180.00   50
 20  ω    -21.00  12.00   0.50    0.05    --   49.03 -19.00 -30.00   66
 21  ω    -23.00  13.00   0.50    0.05    --   49.03 -19.00 -90.00   72
 22  ω    -23.00  14.00   0.50    0.05    --   49.03 -19.00  30.00   74
 23  ω    -21.00  10.00   0.50    0.05    --   49.03 -19.00  60.00   62
 24  ω     72.00 123.00   0.50    0.16    --  102.75 -77.00 120.00  102
 25  ω     97.00 135.00   0.50    0.16    --  102.75 121.00-106.00   76
 26  ω     88.00 113.00   0.50    0.16    --  102.75 152.00  52.00   50
 27  ω     83.00 108.00   0.50    0.05    --   49.03 152.00  52.00   50
 28  ω    -14.00  11.00   0.50    0.05    --  -49.03  19.00   0.00   50
 29  ω    -64.00 -39.00   0.50    0.16    -- -102.00  57.00 -90.00   50
 30  ω    -63.00 -30.00   0.50    0.16    -- -102.00  57.00-120.00   66
 31  ω    -63.00 -32.00   0.50    0.16    -- -102.00  57.00-180.00   62
 32  ω    -13.00  19.00   0.50    0.05    --  -49.03  19.00 -90.00   64
 33  ω    -56.00 -31.00   0.50    0.16    -- -102.00  57.00 -60.00   50
 34  ω    -62.00 -30.00   0.50    0.16    -- -102.00  57.00   0.00   64
 35  ω    -55.00 -30.00   0.50    0.16    -- -102.00  57.00 120.00   50
 36  ω    -93.00 -68.00   0.50    0.05    --  -49.03 152.00  52.00   50
 37  ω   -107.00 -33.00   0.50    0.16    -- -102.00 121.00-106.00  148
 38  ω   -111.00 -74.00   0.50    0.16    -- -102.00 125.00-150.00   74
 39  ω    -76.00 -51.00   0.50    0.05    --  -49.03 121.00-106.00   50
 40  ω   -123.00 -97.00   0.50    0.16    -- -102.00 152.00  52.00   52
 41  ω   -174.00 -94.00   0.50    0.16    -- -102.00 -37.00-120.00  160
 42  ω   -173.00-107.00   0.50    0.16    -- -102.00 -37.00-180.00  132
 43  ω   -120.00 -30.00   0.50    0.05    --  -49.03 -77.00  30.00  180
 44  ω   -113.00 -56.00   0.50    0.05    --  -49.03-152.00  10.00  114
 45  ω   -105.00 -77.00   0.50    0.16    -- -102.00-152.00  10.00   56
 46  ω   -150.00-125.00   0.50    0.16    -- -102.00-121.00 170.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0298613000
_diffrn_orient_matrix_UB_12      -0.1046435000
_diffrn_orient_matrix_UB_13      0.0774559000
_diffrn_orient_matrix_UB_21      0.0459735000
_diffrn_orient_matrix_UB_22      0.0817179000
_diffrn_orient_matrix_UB_23      0.0479539000
_diffrn_orient_matrix_UB_31      -0.1412595000
_diffrn_orient_matrix_UB_32      0.0720210000
_diffrn_orient_matrix_UB_33      0.0102321000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6849
_reflns_number_total             7447
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.9867
_refine_diff_density_min         -1.2707
_refine_diff_density_rms         0.1863
_refine_ls_d_res_high            0.7929
_refine_ls_d_res_low             16.8052
_refine_ls_goodness_of_fit_ref   1.0062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    51
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.0062
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1174
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C2A(H2Aa,H2Ab), C3A(H3Aa,H3Ab), C3S(H3Sa,H3Sb)
1.b Aromatic/amide H refined with riding coordinates:
 C17A(H17A), C15A(H15A), C8A(H8A), C27A(H27A), C23A(H23A), C6A(H6A),
 C26A(H26A), C24A(H24A), C25A(H25A)
1.c Idealised Me refined as rotating group:
 C19A(H19a,H19b,H19c), C12A(H12a,H12b,H12c), C10A(H10a,H10b,H10c), C21A(H21a,
 H21b,H21c), C20A(H20a,H20b,H20c), C11A(H11a,H11b,H11c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Au1A Au 0.35165(4) 0.64715(4) 0.25137(3) 0.0382(4) Uani 1.000000 .
I1D1 I 0.17333(9) 0.60353(12) 0.12187(7) 0.0670(5) Uani 1.000000 .
I1D2 I 0.36954(12) 0.85736(11) 0.37787(7) 0.0739(5) Uani 1.000000 .
Cl2S Cl 0.6618(3) 1.0373(4) 0.1949(3) 0.1379(13) Uani 1.000000 .
F2D1 F -0.1408(4) 0.2997(4) 0.0660(3) 0.0709(10) Uani 1.000000 .
F1D1 F -0.0060(4) 0.3749(4) 0.1569(2) 0.0707(10) Uani 1.000000 .
F2D2 F 0.7619(4) 1.0044(5) 0.4835(3) 0.0818(12) Uani 1.000000 .
F1D2 F 0.6635(4) 0.8901(5) 0.3938(3) 0.0868(13) Uani 1.000000 .
N2A N 0.6202(4) 0.4783(4) 0.2397(3) 0.0477(10) Uani 1.000000 .
N1A N 0.4680(4) 0.3705(4) 0.3113(3) 0.0502(10) Uani 1.000000 .
C1A C 0.4920(5) 0.4864(5) 0.2665(3) 0.0414(10) Uani 1.000000 .
C13A C 0.6846(4) 0.5821(5) 0.1882(3) 0.0431(10) Uani 1.000000 .
C18A C 0.6727(5) 0.6173(5) 0.1067(3) 0.0463(11) Uani 1.000000 .
C1D1 C 0.0709(5) 0.5404(6) 0.0487(4) 0.0509(12) Uani 1.000000 .
C22A C 0.2016(5) 0.7996(6) 0.2474(4) 0.0491(12) Uani 1.000000 .
Cl1S Cl 0.5263(8) 1.1163(9) 0.0595(4) 0.305(6) Uani 1.000000 .
C17A C 0.7407(6) 0.7165(6) 0.0588(4) 0.0567(14) Uani 1.000000 .
H17A H 0.7349(6) 0.7407(6) 0.0044(4) 0.0681(17) Uiso 1.000000 R
C1D2 C 0.4480(6) 0.9414(5) 0.4517(3) 0.0492(12) Uani 1.000000 .
C9A C 0.2920(6) 0.3742(6) 0.4207(4) 0.0617(15) Uani 1.000000 .
C2D1 C 0.0002(5) 0.4394(6) 0.0788(3) 0.0521(12) Uani 1.000000 .
C3D2 C 0.6317(5) 1.0017(5) 0.4935(3) 0.0511(12) Uani 1.000000 .
C14A C 0.7615(5) 0.6438(5) 0.2214(4) 0.0515(12) Uani 1.000000 .
C15A C 0.8265(6) 0.7409(6) 0.1715(4) 0.0574(14) Uani 1.000000 .
H15A H 0.8789(6) 0.7818(6) 0.1928(4) 0.0689(16) Uiso 1.000000 R
C3D1 C -0.0724(5) 0.3989(6) 0.0320(4) 0.0507(12) Uani 1.000000 .
C4A C 0.3405(5) 0.3409(5) 0.3492(3) 0.0506(12) Uani 1.000000 .
C16A C 0.8167(5) 0.7804(5) 0.0901(4) 0.0557(14) Uani 1.000000 .
C2D2 C 0.5811(6) 0.9434(6) 0.4459(3) 0.0536(12) Uani 1.000000 .
C19A C 0.5909(6) 0.5507(8) 0.0712(4) 0.0662(16) Uani 1.000000 .
H19a H 0.601(4) 0.4586(12) 0.097(2) 0.099(2) Uiso 1.000000 GR
H19b H 0.5001(9) 0.588(4) 0.079(3) 0.099(2) Uiso 1.000000 GR
H19c H 0.619(4) 0.563(5) 0.0153(7) 0.099(2) Uiso 1.000000 GR
C12A C 0.3715(9) 0.4382(9) 0.4608(5) 0.081(2) Uani 1.000000 .
H12a H 0.420(5) 0.3720(10) 0.499(3) 0.122(3) Uiso 1.000000 GR
H12b H 0.432(5) 0.486(6) 0.4215(7) 0.122(3) Uiso 1.000000 GR
H12c H 0.3133(10) 0.497(5) 0.487(4) 0.122(3) Uiso 1.000000 GR
C2A C 0.5888(6) 0.2718(6) 0.3218(5) 0.0675(17) Uani 1.000000 .
H2Aa H 0.6130(6) 0.2520(6) 0.3754(5) 0.081(2) Uiso 1.000000 R
H2Ab H 0.5778(6) 0.1913(6) 0.3098(5) 0.081(2) Uiso 1.000000 R
C8A C 0.1651(7) 0.3483(8) 0.4551(4) 0.0724(18) Uani 1.000000 .
H8A H 0.1298(7) 0.3723(8) 0.5020(4) 0.087(2) Uiso 1.000000 R
C3A C 0.6893(6) 0.3431(6) 0.2613(5) 0.0666(17) Uani 1.000000 .
H3Aa H 0.7113(6) 0.3063(6) 0.2153(5) 0.080(2) Uiso 1.000000 R
H3Ab H 0.7690(6) 0.3396(6) 0.2846(5) 0.080(2) Uiso 1.000000 R
C27A C 0.1968(8) 0.9170(6) 0.1888(5) 0.0707(19) Uani 1.000000 .
H27A H 0.2624(8) 0.9279(6) 0.1461(5) 0.085(2) Uiso 1.000000 R
C5A C 0.2677(6) 0.2809(5) 0.3132(4) 0.0583(14) Uani 1.000000 .
C23A C 0.0963(6) 0.7883(9) 0.3069(5) 0.0737(19) Uani 1.000000 .
H23A H 0.0935(6) 0.7101(9) 0.3460(5) 0.088(2) Uiso 1.000000 R
C10A C 0.3189(8) 0.2454(8) 0.2353(5) 0.0772(19) Uani 1.000000 .
H10a H 0.329(6) 0.3238(9) 0.1941(9) 0.116(3) Uiso 1.000000 GR
H10b H 0.402(3) 0.190(5) 0.2404(13) 0.116(3) Uiso 1.000000 GR
H10c H 0.258(3) 0.199(6) 0.222(2) 0.116(3) Uiso 1.000000 GR
C21A C 0.8869(8) 0.8906(8) 0.0387(5) 0.085(2) Uani 1.000000 .
H21a H 0.926(6) 0.869(3) -0.0102(18) 0.128(4) Uiso 1.000000 GR
H21b H 0.8251(15) 0.9696(18) 0.027(4) 0.128(4) Uiso 1.000000 GR
H21c H 0.954(5) 0.904(5) 0.0662(17) 0.128(4) Uiso 1.000000 GR
C6A C 0.1449(8) 0.2544(7) 0.3502(5) 0.0758(19) Uani 1.000000 .
H6A H 0.0960(8) 0.2129(7) 0.3270(5) 0.091(2) Uiso 1.000000 R
C7A C 0.0925(7) 0.2875(9) 0.4201(5) 0.079(2) Uani 1.000000 .
C20A C 0.7729(8) 0.6074(9) 0.3088(4) 0.079(2) Uani 1.000000 .
H20a H 0.707(4) 0.554(6) 0.3363(6) 0.118(3) Uiso 1.000000 GR
H20b H 0.858(3) 0.559(6) 0.3185(6) 0.118(3) Uiso 1.000000 GR
H20c H 0.761(7) 0.6855(9) 0.3275(9) 0.118(3) Uiso 1.000000 GR
C26A C 0.0915(12) 1.0202(9) 0.1942(8) 0.112(4) Uani 1.000000 .
H26A H 0.0916(12) 1.0991(9) 0.1555(8) 0.135(5) Uiso 1.000000 R
C24A C -0.0045(8) 0.8916(13) 0.3089(8) 0.104(4) Uani 1.000000 .
H24A H -0.0731(8) 0.8818(13) 0.3498(8) 0.125(4) Uiso 1.000000 R
C25A C -0.0054(10) 1.0082(13) 0.2516(9) 0.113(4) Uani 1.000000 .
H25A H -0.0735(10) 1.0770(13) 0.2536(9) 0.135(5) Uiso 1.000000 R
C11A C -0.0443(9) 0.2611(13) 0.4585(7) 0.113(4) Uani 1.000000 .
H11a H -0.0392(16) 0.174(4) 0.493(5) 0.170(5) Uiso 1.000000 GR
H11b H -0.081(4) 0.324(6) 0.489(5) 0.170(5) Uiso 1.000000 GR
H11c H -0.099(3) 0.268(10) 0.4180(8) 0.170(5) Uiso 1.000000 GR
C3S C 0.5527(11) 1.0000(13) 0.1433(10) 0.132(5) Uani 1.000000 .
H3Sa H 0.5867(11) 0.9170(13) 0.1302(10) 0.158(6) Uiso 1.000000 R
H3Sb H 0.4699(11) 0.9903(13) 0.1768(10) 0.158(6) Uiso 1.000000 R

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Au1A 0.00000025(7) -0.00000021(4) 0.00000000(2) 0.00000023(4) 0.000000003(15)
0.000000094(14) -0.00000021(7) -0.00000003(2) -0.000000016(14) -0.000000047(18)
I1D1 -0.00000056(16) 0.00000015(10) 0.00000010(6) -0.00000048(12) 0.00000022(5)
-0.00000008(4) 0.0000020(3) -0.00000095(10) 0.00000047(6) -0.00000023(5)
I1D2 0.0000027(3) -0.00000119(16) -0.00000020(9) 0.00000128(14) -0.00000018(6)
0.00000010(5) -0.0000011(2) 0.00000006(7) -0.00000013(4) 0.00000019(5)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Au1A -0.000000094(9) 0.000000039(4) 0.000000027(2) -0.000000040(3)
0.0000000002(12) -0.0000000104(11) 0.000000024(4) 0.0000000061(12)
0.0000000073(8) 0.0000000097(9) -0.000000006(10) 0.000000019(3)
-0.0000000062(13) 0.0000000135(10) 0.0000000030(15)
I1D1 -0.000000080(17) 0.000000035(9) 0.000000021(5) -0.000000014(7)
-0.000000009(3) -0.000000005(3) 0.000000020(12) -0.000000001(4) 0.000000012(2)
0.000000005(2) 0.00000012(3) -0.000000016(10) 0.000000008(4) 0.000000005(3)
0.000000007(4)
I1D2 -0.00000008(3) 0.000000055(15) 0.000000031(9) -0.000000048(11)
-0.000000007(5) -0.000000012(4) 0.000000035(12) 0.000000011(4) 0.000000008(2)
0.000000008(3) -0.00000001(2) 0.000000001(7) -0.000000005(3) 0.000000010(3)
0.000000009(3)


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
Au1A C1A 2.034(5) . ?
Au1A C22A 2.041(5) . ?
I1D1 C1D1 2.095(5) . ?
I1D2 C1D2 2.091(5) . ?
Cl2S C3S 1.714(13) . ?
F2D1 C3D1 1.336(7) . ?
F1D1 C2D1 1.356(7) . ?
F2D2 C3D2 1.343(7) . ?
F1D2 C2D2 1.328(8) . ?
N2A C1A 1.339(6) . ?
N2A C13A 1.427(6) . ?
N2A C3A 1.473(7) . ?
N1A C1A 1.321(6) . ?
N1A C4A 1.437(7) . ?
N1A C2A 1.490(7) . ?
C13A C18A 1.398(7) . ?
C13A C14A 1.399(8) . ?
C18A C17A 1.392(7) . ?
C18A C19A 1.496(9) . ?
C1D1 C2D1 1.358(9) . ?
C1D1 C3D1 1.390(9) 2_565 ?
C22A C27A 1.392(10) . ?
C22A C23A 1.389(10) . ?
Cl1S C3S 1.675(17) . ?
C17A H17A 0.9300 . ?
C17A C16A 1.387(10) . ?
C1D2 C3D2 1.368(9) 2_676 ?
C1D2 C2D2 1.376(8) . ?
C9A C4A 1.392(9) . ?
C9A C12A 1.513(11) . ?
C9A C8A 1.407(9) . ?
C2D1 C3D1 1.391(8) . ?
C3D2 C2D2 1.377(8) . ?
C14A C15A 1.371(8) . ?
C14A C20A 1.495(9) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.392(10) . ?
C4A C5A 1.387(9) . ?
C16A C21A 1.506(8) . ?
C19A H19a 0.9600 . ?
C19A H19b 0.9600 . ?
C19A H19c 0.9600 . ?
C12A H12a 0.9600 . ?
C12A H12b 0.9600 . ?
C12A H12c 0.9600 . ?
C2A H2Aa 0.9700 . ?
C2A H2Ab 0.9700 . ?
C2A C3A 1.520(9) . ?
C8A H8A 0.9300 . ?
C8A C7A 1.381(12) . ?
C3A H3Aa 0.9700 . ?
C3A H3Ab 0.9700 . ?
C27A H27A 0.9300 . ?
C27A C26A 1.421(12) . ?
C5A C10A 1.511(10) . ?
C5A C6A 1.381(9) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.385(12) . ?
C10A H10a 0.9600 . ?
C10A H10b 0.9600 . ?
C10A H10c 0.9600 . ?
C21A H21a 0.9600 . ?
C21A H21b 0.9600 . ?
C21A H21c 0.9600 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.375(12) . ?
C7A C11A 1.518(10) . ?
C20A H20a 0.9600 . ?
C20A H20b 0.9600 . ?
C20A H20c 0.9600 . ?
C26A H26A 0.9300 . ?
C26A C25A 1.309(19) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.375(19) . ?
C25A H25A 0.9300 . ?
C11A H11a 0.9600 . ?
C11A H11b 0.9600 . ?
C11A H11c 0.9600 . ?
C3S H3Sa 0.9700 . ?
C3S H3Sb 0.9700 . ?

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
C22A Au1A C1A 174.1(2) . . ?
C13A N2A C1A 126.0(4) . . ?
C3A N2A C1A 112.3(4) . . ?
C3A N2A C13A 121.3(4) . . ?
C4A N1A C1A 124.6(4) . . ?
C2A N1A C1A 113.1(4) . . ?
C2A N1A C4A 122.3(4) . . ?
N2A C1A Au1A 128.6(3) . . ?
N1A C1A Au1A 122.6(4) . . ?
N1A C1A N2A 108.7(4) . . ?
C18A C13A N2A 120.0(5) . . ?
C14A C13A N2A 118.2(5) . . ?
C14A C13A C18A 121.8(5) . . ?
C17A C18A C13A 117.7(5) . . ?
C19A C18A C13A 121.7(5) . . ?
C19A C18A C17A 120.6(5) . . ?
C2D1 C1D1 I1D1 121.0(5) . . ?
C3D1 C1D1 I1D1 121.1(4) 2_565 . ?
C3D1 C1D1 C2D1 117.9(5) 2_565 . ?
C27A C22A Au1A 124.5(5) . . ?
C23A C22A Au1A 119.0(5) . . ?
C23A C22A C27A 116.5(6) . . ?
H17A C17A C18A 119.1(4) . . ?
C16A C17A C18A 121.9(6) . . ?
C16A C17A H17A 119.1(3) . . ?
C3D2 C1D2 I1D2 121.1(4) 2_676 . ?
C2D2 C1D2 I1D2 121.2(4) . . ?
C2D2 C1D2 C3D2 117.7(5) . 2_676 ?
C12A C9A C4A 121.7(6) . . ?
C8A C9A C4A 118.3(6) . . ?
C8A C9A C12A 120.0(7) . . ?
C1D1 C2D1 F1D1 121.5(5) . . ?
C3D1 C2D1 F1D1 116.5(5) . . ?
C3D1 C2D1 C1D1 122.0(6) . . ?
C1D2 C3D2 F2D2 120.3(5) 2_676 . ?
C2D2 C3D2 F2D2 118.2(6) . . ?
C2D2 C3D2 C1D2 121.5(5) . 2_676 ?
C15A C14A C13A 118.1(5) . . ?
C20A C14A C13A 121.8(5) . . ?
C20A C14A C15A 120.1(6) . . ?
H15A C15A C14A 118.8(4) . . ?
C16A C15A C14A 122.3(6) . . ?
C16A C15A H15A 118.8(3) . . ?
C1D1 C3D1 F2D1 121.3(5) 2_565 . ?
C2D1 C3D1 F2D1 118.6(6) . . ?
C2D1 C3D1 C1D1 120.0(5) . 2_565 ?
C9A C4A N1A 119.5(5) . . ?
C5A C4A N1A 119.1(5) . . ?
C5A C4A C9A 121.4(5) . . ?
C15A C16A C17A 118.2(5) . . ?
C21A C16A C17A 121.9(7) . . ?
C21A C16A C15A 119.9(7) . . ?
C1D2 C2D2 F1D2 120.6(5) . . ?
C3D2 C2D2 F1D2 118.6(6) . . ?
C3D2 C2D2 C1D2 120.8(6) . . ?
H19a C19A C18A 109.5 . . ?
H19b C19A C18A 109.5 . . ?
H19b C19A H19a 109.5 . . ?
H19c C19A C18A 109.5 . . ?
H19c C19A H19a 109.5 . . ?
H19c C19A H19b 109.5 . . ?
H12a C12A C9A 109.5 . . ?
H12b C12A C9A 109.5 . . ?
H12b C12A H12a 109.5 . . ?
H12c C12A C9A 109.5 . . ?
H12c C12A H12a 109.5 . . ?
H12c C12A H12b 109.5 . . ?
H2Aa C2A N1A 111.5(4) . . ?
H2Ab C2A N1A 111.5(3) . . ?
H2Ab C2A H2Aa 109.3 . . ?
C3A C2A N1A 101.4(4) . . ?
C3A C2A H2Aa 111.5(4) . . ?
C3A C2A H2Ab 111.5(4) . . ?
H8A C8A C9A 119.7(5) . . ?
C7A C8A C9A 120.6(7) . . ?
C7A C8A H8A 119.7(4) . . ?
C2A C3A N2A 102.7(5) . . ?
H3Aa C3A N2A 111.2(4) . . ?
H3Aa C3A C2A 111.2(4) . . ?
H3Ab C3A N2A 111.2(4) . . ?
H3Ab C3A C2A 111.2(4) . . ?
H3Ab C3A H3Aa 109.1 . . ?
H27A C27A C22A 120.0(4) . . ?
C26A C27A C22A 120.0(9) . . ?
C26A C27A H27A 120.0(7) . . ?
C10A C5A C4A 121.8(6) . . ?
C6A C5A C4A 118.3(6) . . ?
C6A C5A C10A 119.9(7) . . ?
H23A C23A C22A 119.5(4) . . ?
C24A C23A C22A 121.0(9) . . ?
C24A C23A H23A 119.5(7) . . ?
H10a C10A C5A 109.5 . . ?
H10b C10A C5A 109.5 . . ?
H10b C10A H10a 109.5 . . ?
H10c C10A C5A 109.5 . . ?
H10c C10A H10a 109.5 . . ?
H10c C10A H10b 109.5 . . ?
H21a C21A C16A 109.5 . . ?
H21b C21A C16A 109.5 . . ?
H21b C21A H21a 109.5 . . ?
H21c C21A C16A 109.5 . . ?
H21c C21A H21a 109.5 . . ?
H21c C21A H21b 109.5 . . ?
H6A C6A C5A 118.9(5) . . ?
C7A C6A C5A 122.2(7) . . ?
C7A C6A H6A 118.9(4) . . ?
C6A C7A C8A 119.1(6) . . ?
C11A C7A C8A 119.4(8) . . ?
C11A C7A C6A 121.4(8) . . ?
H20a C20A C14A 109.5 . . ?
H20b C20A C14A 109.5 . . ?
H20b C20A H20a 109.5 . . ?
H20c C20A C14A 109.5 . . ?
H20c C20A H20a 109.5 . . ?
H20c C20A H20b 109.5 . . ?
H26A C26A C27A 118.8(7) . . ?
C25A C26A C27A 122.3(11) . . ?
C25A C26A H26A 118.8(7) . . ?
H24A C24A C23A 119.3(7) . . ?
C25A C24A C23A 121.5(10) . . ?
C25A C24A H24A 119.3(6) . . ?
C24A C25A C26A 118.6(8) . . ?
H25A C25A C26A 120.7(7) . . ?
H25A C25A C24A 120.7(6) . . ?
H11a C11A C7A 109.5 . . ?
H11b C11A C7A 109.5 . . ?
H11b C11A H11a 109.5 . . ?
H11c C11A C7A 109.5 . . ?
H11c C11A H11a 109.5 . . ?
H11c C11A H11b 109.5 . . ?
Cl1S C3S Cl2S 111.8(10) . . ?
H3Sa C3S Cl2S 109.3(4) . . ?
H3Sa C3S Cl1S 109.3(5) . . ?
H3Sb C3S Cl2S 109.3(5) . . ?
H3Sb C3S Cl1S 109.3(5) . . ?
H3Sb C3S H3Sa 107.9 . . ?

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
Au1A C1A N2A C13A -5.2(6) . . . . ?
Au1A C1A N2A C3A -178.4(5) . . . . ?
Au1A C1A N1A C4A 5.0(6) . . . . ?
Au1A C1A N1A C2A -172.8(5) . . . . ?
Au1A C22A C27A C26A -176.2(6) . . . . ?
Au1A C22A C23A C24A 176.8(6) . . . . ?
I1D1 C1D1 C2D1 F1D1 -0.6(5) . . . . ?
I1D1 C1D1 C2D1 C3D1 177.6(4) . . . . ?
I1D1 C1D1 C3D1 F2D1 1.1(5) . . 2_565 2_565 ?
I1D1 C1D1 C3D1 C2D1 -177.7(4) . . 2_565 2_565 ?
I1D2 C1D2 C3D2 F2D2 3.3(5) . . 2_676 2_676 ?
I1D2 C1D2 C3D2 C2D2 -178.5(4) . . 2_676 2_676 ?
I1D2 C1D2 C2D2 F1D2 -1.0(5) . . . . ?
I1D2 C1D2 C2D2 C3D2 178.5(4) . . . . ?
F2D1 C3D1 C1D1 C2D1 179.4(5) . . 2_565 2_565 ?
F2D1 C3D1 C2D1 F1D1 -0.9(5) . . . . ?
F2D1 C3D1 C2D1 C1D1 -179.3(5) . . . . ?
F1D1 C2D1 C1D1 C3D1 179.9(5) . . . 2_565 ?
F1D1 C2D1 C3D1 C1D1 -179.7(5) . . . 2_565 ?
F2D2 C3D2 C1D2 C2D2 177.9(5) . . 2_676 2_676 ?
F2D2 C3D2 C2D2 F1D2 1.5(6) . . . . ?
F2D2 C3D2 C2D2 C1D2 -177.9(5) . . . . ?
F1D2 C2D2 C1D2 C3D2 -179.8(5) . . . 2_676 ?
F1D2 C2D2 C3D2 C1D2 179.9(5) . . . 2_676 ?
N2A C1A N1A C4A -178.8(4) . . . . ?
N2A C1A N1A C2A 3.5(6) . . . . ?
N2A C13A C18A C17A -178.1(5) . . . . ?
N2A C13A C18A C19A 1.4(6) . . . . ?
N2A C13A C14A C15A 178.1(5) . . . . ?
N2A C13A C14A C20A -2.5(6) . . . . ?
N2A C3A C2A N1A 12.3(6) . . . . ?
N1A C4A C9A C12A -1.4(7) . . . . ?
N1A C4A C9A C8A 177.8(6) . . . . ?
N1A C4A C5A C10A 0.2(6) . . . . ?
N1A C4A C5A C6A -179.4(5) . . . . ?
C13A C18A C17A C16A -0.8(6) . . . . ?
C13A C14A C15A C16A 0.9(6) . . . . ?
C18A C17A C16A C15A 1.4(6) . . . . ?
C18A C17A C16A C21A -178.1(6) . . . . ?
C1D1 C2D1 C3D1 C1D1 1.9(5) . . . 2_565 ?
C1D1 C3D1 C2D1 C1D1 1.9(5) 2_565 . . . ?
C22A C27A C26A C25A -2.3(9) . . . . ?
C22A C23A C24A C25A 1.0(9) . . . . ?
C17A C16A C15A C14A -1.5(6) . . . . ?
C1D2 C3D2 C2D2 C1D2 0.4(5) 2_676 . . . ?
C1D2 C2D2 C3D2 C1D2 0.4(5) . . . 2_676 ?
C9A C4A C5A C10A 179.5(6) . . . . ?
C9A C4A C5A C6A -0.1(7) . . . . ?
C9A C8A C7A C6A -1.1(8) . . . . ?
C9A C8A C7A C11A -179.8(8) . . . . ?
C14A C15A C16A C21A 178.0(6) . . . . ?
C4A C5A C6A C7A 1.1(7) . . . . ?
C8A C7A C6A C5A -0.5(9) . . . . ?
C27A C26A C25A C24A 0.4(11) . . . . ?
C5A C6A C7A C11A 178.2(8) . . . . ?
C23A C24A C25A C26A 0.2(10) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.959
_oxdiff_exptl_absorpt_empirical_full_min 0.436
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Ph-IPFB_123K
_database_code_depnum_ccdc_archive 'CCDC 2219132'
loop_
_audit_author_name
_audit_author_address
'Alexander Mikherdov'
;Hokkaido University
Japan
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-03-24
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_chemical_formula_moiety         'C27 H31 Au N2, C6 F5 I'
_chemical_formula_sum            'C33 H31 Au F5 I N2'
_chemical_formula_weight         874.490
_chemical_oxdiff_formula         'Au I F N C H'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -4.01093 7.72880 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   18.3269(2)
_cell_length_b                   10.2984(1)
_cell_length_c                   17.2337(1)
_cell_angle_alpha                90
_cell_angle_beta                 106.860(1)
_cell_angle_gamma                90
_cell_volume                     3112.84(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33607
_cell_measurement_temperature    123
_cell_measurement_theta_max      75.9460
_cell_measurement_theta_min      2.4970
_exptl_absorpt_coefficient_mu    17.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
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_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_description       plate
_exptl_crystal_F_000             1670.901
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9820
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56432
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9820
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.32
_diffrn_reflns_theta_min         2.52
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9820
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  77.00   0.50    0.06    --   49.03  77.00  30.00   94
  2  ω     87.00 112.00   0.50    0.06    --   49.03  77.00  30.00   50
  3  ω     89.00 120.00   0.50    0.06    --   49.03  57.00  90.00   62
  4  ω     46.00  71.00   0.50    0.06    --   49.03  57.00  90.00   50
  5  ω     31.00  65.00   0.50    0.06    --   49.03  77.00 120.00   68
  6  ω     31.00  63.00   0.50    0.06    --   49.03  77.00  90.00   64
  7  ω     82.00 107.00   0.50    0.06    --   49.03  29.00 -18.00   50
  8  ω     31.00  99.00   0.50    0.26    --  102.75 -99.00-180.00  136
  9  ω     31.00  69.00   0.50    0.26    --  102.75 -57.00-120.00   76
 10  ω     32.00  69.00   0.50    0.26    --  102.75 -57.00 -90.00   74
 11  ω     32.00  69.00   0.50    0.26    --  102.75 -57.00-150.00   74
 12  ω     31.00  68.00   0.50    0.26    --  102.75 -57.00 -60.00   74
 13  ω     -9.00  17.00   0.50    0.06    --   49.03 -29.00-179.00   52
 14  ω     58.00 102.00   0.50    0.26    --  102.75-125.00  30.00   88
 15  ω     49.00 105.00   0.50    0.26    --  102.75 -99.00  30.00  112
 16  ω    -21.00  18.00   0.50    0.06    --   49.03 -19.00  30.00   78
 17  ω     35.00  61.00   0.50    0.26    --  102.75 -57.00  60.00   52
 18  ω     95.00 137.00   0.50    0.26    --  102.75  29.00 -18.00   84
 19  ω     83.00 170.00   0.50    0.26    --  102.75  77.00   0.00  174
 20  ω     83.00 111.00   0.50    0.26    --  102.75  77.00  30.00   56
 21  ω     82.00 112.00   0.50    0.26    --  102.75  77.00  90.00   60
 22  ω     95.00 154.00   0.50    0.26    --  102.75  37.00 150.00  118
 23  ω    -17.00  12.00   0.50    0.06    --  -49.03  29.00 -18.00   58
 24  ω    -37.00   9.00   0.50    0.06    --  -49.03  37.00  60.00   92
 25  ω    -62.00 -30.00   0.50    0.26    -- -102.00  57.00 120.00   64
 26  ω    -63.00 -31.00   0.50    0.26    -- -102.00  57.00  60.00   64
 27  ω    -65.00 -30.00   0.50    0.26    -- -102.00  57.00-120.00   70
 28  ω    -63.00 -30.00   0.50    0.26    -- -102.00  57.00-180.00   66
 29  ω   -120.00 -42.00   0.50    0.06    --  -49.03 -29.00-179.00  156
 30  ω   -115.00 -41.00   0.50    0.06    --  -49.03 -37.00 120.00  148
 31  ω    -65.00 -30.00   0.50    0.26    -- -102.00 125.00  30.00   70
 32  ω   -110.00 -84.00   0.50    0.26    -- -102.00 125.00  30.00   52
 33  ω   -134.00-103.00   0.50    0.26    -- -102.00 -29.00-179.00   62
 34  ω   -169.00-139.00   0.50    0.26    -- -102.00 -77.00  60.00   60
 35  ω   -118.00 -80.00   0.50    0.26    -- -102.00 -79.00 143.38   76
 36  ω   -107.00 -81.00   0.50    0.26    -- -102.00 -77.00 150.00   52
 37  ω   -107.00 -81.00   0.50    0.26    -- -102.00 -78.00 133.16   52
 38  ω   -107.00 -81.00   0.50    0.26    -- -102.00 -77.00 120.00   52
 39  ω   -106.00 -80.00   0.50    0.26    -- -102.00 -79.00  95.80   52
 40  ω   -108.00 -81.00   0.50    0.26    -- -102.00 -77.00  60.00   54
 41  ω   -109.00 -82.00   0.50    0.26    -- -102.00 -77.00  73.80   54
 42  ω   -110.00 -83.00   0.50    0.26    -- -102.00 -75.00  76.80   54
 43  ω   -166.00 -81.00   0.50    0.26    -- -102.00 -77.00  44.99  170
 44  ω   -158.00-133.00   0.50    0.26    -- -102.00 -77.00 120.00   50
 45  ω   -163.00-137.00   0.50    0.26    -- -102.00 -79.00 143.38   52
 46  ω   -173.00-147.00   0.50    0.26    -- -102.00 -74.00 158.33   52
 47  ω   -171.00 -82.00   0.50    0.26    -- -102.00 -75.00 122.88  178
 48  ω   -109.00 -84.00   0.50    0.26    -- -102.00 -70.00 128.00   50
 49  ω   -108.00 -83.00   0.50    0.26    -- -102.00 -74.00 158.33   50
 50  ω   -109.00 -84.00   0.50    0.26    -- -102.00 -71.00  98.00   50
 51  ω   -108.00 -83.00   0.50    0.26    -- -102.00 -72.00  43.04   50
 52  ω   -110.00 -85.00   0.50    0.26    -- -102.00 -69.00  42.94   50
 53  ω   -108.00 -83.00   0.50    0.26    -- -102.00 -72.00  80.86   50
 54  ω   -113.00 -86.00   0.50    0.26    -- -102.00 -67.00  55.84   54
 55  ω   -110.00 -85.00   0.50    0.26    -- -102.00 -67.00 139.78   50
 56  ω   -111.00 -86.00   0.50    0.26    -- -102.00 -65.00 143.48   50
 57  ω   -121.00 -87.00   0.50    0.26    -- -102.00 -63.00  98.77   68
 58  ω   -147.00 -87.00   0.50    0.26    -- -102.00 -63.00  93.23  120
 59  ω   -163.00 -85.00   0.50    0.26    -- -102.00 -68.00  85.26  156
 60  ω   -110.00 -85.00   0.50    0.26    -- -102.00 -68.00  96.55   50
 61  ω   -115.00 -90.00   0.50    0.26    -- -102.00 -57.00  60.00   50
 62  ω   -114.00 -89.00   0.50    0.26    -- -102.00 -60.00  51.89   50
 63  ω   -158.00-133.00   0.50    0.26    -- -102.00 -54.00  20.70   50
 64  ω   -170.00 -98.00   0.50    0.26    -- -102.00 -48.00 146.14  144
 65  ω   -116.00 -91.00   0.50    0.26    -- -102.00 -52.00 135.40   50
 66  ω   -105.00 -80.00   0.50    0.26    -- -102.00 -81.00 151.28   50
 67  ω   -120.00 -76.00   0.50    0.06    --  -49.03-125.00   0.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0664660000
_diffrn_orient_matrix_UB_12      -0.0090047000
_diffrn_orient_matrix_UB_13      -0.0786479000
_diffrn_orient_matrix_UB_21      0.0545195000
_diffrn_orient_matrix_UB_22      -0.0563641000
_diffrn_orient_matrix_UB_23      -0.0446485000
_diffrn_orient_matrix_UB_31      -0.0177388000
_diffrn_orient_matrix_UB_32      -0.1383850000
_diffrn_orient_matrix_UB_33      0.0233710000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5911
_reflns_number_total             6401
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.4906
_refine_diff_density_min         -0.7616
_refine_diff_density_rms         0.1502
_refine_ls_d_res_high            0.7934
_refine_ls_d_res_low             17.5391
_refine_ls_goodness_of_fit_ref   1.0305
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    49
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6401
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.0243
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+4.5645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0977
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Au1A Au 0.33017(2) 0.45816(4) 0.68898(2) 0.0224(3) Uani 1.000000 . . .
N2A N 0.2824(2) 0.4194(5) 0.8419(2) 0.0376(8) Uani 1.000000 . . .
N1A N 0.40459(19) 0.4464(4) 0.8681(2) 0.0335(8) Uani 1.000000 . . .
C22A C 0.3227(2) 0.5038(4) 0.5715(2) 0.0315(8) Uani 1.000000 . . .
C4A C 0.4784(2) 0.4628(4) 0.8568(2) 0.0311(9) Uani 1.000000 . . .
C1A C 0.3395(2) 0.4356(4) 0.8094(2) 0.0293(8) Uani 1.000000 . . .
C9A C 0.5241(2) 0.3538(5) 0.8606(3) 0.0359(9) Uani 1.000000 . . .
C5A C 0.5036(2) 0.5875(5) 0.8454(2) 0.0355(9) Uani 1.000000 . . .
C2A C 0.3949(3) 0.4316(7) 0.9499(3) 0.0474(13) Uani 1.000000 . . .
H2Aa H 0.4178(3) 0.3516(7) 0.9754(3) 0.0569(15) Uiso 1.000000 R . .
H2Ab H 0.4169(3) 0.5044(7) 0.9845(3) 0.0569(15) Uiso 1.000000 R . .
C23A C 0.3713(3) 0.4570(5) 0.5299(3) 0.0410(11) Uani 1.000000 . . .
H23A H 0.4066(3) 0.3933(5) 0.5540(3) 0.0492(13) Uiso 1.000000 R . .
C26A C 0.2657(3) 0.6415(5) 0.4543(3) 0.0509(12) Uani 1.000000 . . .
H26A H 0.2295(3) 0.7030(5) 0.4290(3) 0.0611(15) Uiso 1.000000 R . .
C13A C 0.2028(2) 0.4186(5) 0.7978(3) 0.0382(10) Uani 1.000000 . . .
C14A C 0.1636(2) 0.3012(5) 0.7920(3) 0.0388(10) Uani 1.000000 . . .
C3A C 0.3080(3) 0.4286(7) 0.9317(3) 0.0516(14) Uani 1.000000 . . .
H3Aa H 0.2891(3) 0.5072(7) 0.9503(3) 0.0619(17) Uiso 1.000000 R . .
H3Ab H 0.2915(3) 0.3539(7) 0.9565(3) 0.0619(17) Uiso 1.000000 R . .
C18A C 0.1669(3) 0.5331(5) 0.7657(3) 0.0431(12) Uani 1.000000 . . .
C27A C 0.2692(3) 0.5968(5) 0.5317(3) 0.0411(10) Uani 1.000000 . . .
H27A H 0.2351(3) 0.6297(5) 0.5575(3) 0.0493(12) Uiso 1.000000 R . .
C15A C 0.0848(2) 0.3028(5) 0.7517(3) 0.0411(11) Uani 1.000000 . . .
H15A H 0.0574(2) 0.2258(5) 0.7471(3) 0.0494(13) Uiso 1.000000 R . .
C24A C 0.3693(4) 0.5023(6) 0.4525(3) 0.0512(12) Uani 1.000000 . . .
H24A H 0.4036(4) 0.4705(6) 0.4266(3) 0.0614(15) Uiso 1.000000 R . .
C16A C 0.0472(2) 0.4147(6) 0.7192(3) 0.0429(11) Uani 1.000000 . . .
C17A C 0.0891(3) 0.5285(5) 0.7262(3) 0.0446(12) Uani 1.000000 . . .
H17A H 0.0643(3) 0.6043(5) 0.7036(3) 0.0536(14) Uiso 1.000000 R . .
C20A C 0.2032(3) 0.1774(6) 0.8246(3) 0.0468(12) Uani 1.000000 . . .
H20a H 0.2541(9) 0.1788(19) 0.820(2) 0.0702(17) Uiso 1.000000 GR . .
H20b H 0.205(2) 0.168(2) 0.8806(8) 0.0702(17) Uiso 1.000000 GR . .
H20c H 0.1757(14) 0.1055(6) 0.7942(17) 0.0702(17) Uiso 1.000000 GR . .
C12A C 0.4981(3) 0.2188(6) 0.8726(3) 0.0522(13) Uani 1.000000 . . .
C25A C 0.3162(4) 0.5941(5) 0.4152(3) 0.0504(13) Uani 1.000000 . . .
H25A H 0.3143(4) 0.6243(5) 0.3638(3) 0.0605(15) Uiso 1.000000 R . .
C6A C 0.5769(3) 0.6002(6) 0.8375(3) 0.0466(13) Uani 1.000000 . . .
H6A H 0.5946(3) 0.6823(6) 0.8295(3) 0.0560(15) Uiso 1.000000 R . .
C21A C -0.0376(3) 0.4146(6) 0.6763(4) 0.0535(14) Uani 1.000000 . . .
H21a H -0.0555(6) 0.3267(6) 0.667(3) 0.080(2) Uiso 1.000000 GR . .
H21b H -0.0641(4) 0.459(4) 0.7091(13) 0.080(2) Uiso 1.000000 GR . .
H21c H -0.0471(4) 0.458(4) 0.6251(13) 0.080(2) Uiso 1.000000 GR . .
C7A C 0.6242(3) 0.4931(7) 0.8413(3) 0.0522(14) Uani 1.000000 . . .
C8A C 0.5973(3) 0.3729(6) 0.8531(3) 0.0465(12) Uani 1.000000 . . .
H8A H 0.6289(3) 0.3012(6) 0.8561(3) 0.0557(14) Uiso 1.000000 R . .
C10A C 0.4536(4) 0.7033(6) 0.8433(3) 0.0554(14) Uani 1.000000 . . .
H10a H 0.4069(12) 0.693(2) 0.801(2) 0.083(2) Uiso 1.000000 GR . .
H10b H 0.443(2) 0.711(3) 0.8942(11) 0.083(2) Uiso 1.000000 GR . .
H10c H 0.4794(12) 0.7802(8) 0.834(3) 0.083(2) Uiso 1.000000 GR . .
I1D I 0.16739(5) 0.18377(8) 1.05324(5) 0.0543(4) Uani 1.000000 . . 1
F1D F 0.15472(6) 0.46956(10) 0.97324(11) 0.0597(9) Uani 1.000000 G U 1
F2D F 0.03767(9) 0.60843(13) 0.88479(13) 0.0596(8) Uani 1.000000 G U 1
F3D F -0.10700(8) 0.51339(17) 0.84809(11) 0.0636(9) Uani 1.000000 G U 1
F5D F -0.01339(5) 0.13163(13) 0.98951(12) 0.0719(10) Uani 1.000000 G U 1
F4D F -0.13073(5) 0.27426(19) 0.90321(15) 0.0848(12) Uani 1.000000 G U 1
C2D C 0.08670(6) 0.41611(9) 0.95610(7) 0.0437(10) Uani 1.000000 G U 1
C1D C 0.07624(4) 0.29486(8) 0.98482(5) 0.0444(11) Uani 1.000000 G U 1
C3D C 0.02518(7) 0.48944(11) 0.90864(9) 0.0467(11) Uani 1.000000 G U 1
C6D C 0.00228(4) 0.24869(11) 0.96529(8) 0.0517(12) Uani 1.000000 G U 1
C4D C -0.04674(6) 0.44018(14) 0.89096(9) 0.0511(13) Uani 1.000000 G U 1
C5D C -0.05866(5) 0.31999(14) 0.91990(10) 0.0551(13) Uani 1.000000 G U 1
C19A C 0.2102(3) 0.6589(6) 0.7717(4) 0.0545(14) Uani 1.000000 . . .
H19a H 0.245(2) 0.667(2) 0.8249(10) 0.082(2) Uiso 1.000000 GR . .
H19b H 0.238(2) 0.660(2) 0.732(2) 0.082(2) Uiso 1.000000 GR . .
H19c H 0.1751(4) 0.7303(6) 0.762(3) 0.082(2) Uiso 1.000000 GR . .
C11A C 0.7034(4) 0.5086(12) 0.8316(5) 0.091(3) Uani 1.000000 . . .
H11a H 0.7012(9) 0.496(8) 0.7758(10) 0.136(4) Uiso 1.000000 GR . .
H11b H 0.7221(19) 0.594(3) 0.848(5) 0.136(4) Uiso 1.000000 GR . .
H11c H 0.7370(12) 0.446(5) 0.865(4) 0.136(4) Uiso 1.000000 GR . .
H12a H 0.486(3) 0.2146(13) 0.9232(14) 0.0783(19) Uiso 1.000000 GR . .
H12b H 0.4537(16) 0.1976(18) 0.8290(16) 0.0783(19) Uiso 1.000000 GR . .
H12c H 0.5381(10) 0.1581(8) 0.873(3) 0.0783(19) Uiso 1.000000 GR . .

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Au1A -0.000000035(10) 0.000000008(9) -0.000000014(6) -0.000000071(15)
-0.000000012(6) -0.000000002(7) 0.00000025(6) -0.000000041(17) 0.000000008(11)
0.000000013(13)
I1D -0.00000076(3) -0.00000039(3) 0.00000036(2) 0.00000001(4) -0.00000009(2)
-0.00000063(2) -0.00000001(13) -0.00000014(5) -0.00000041(3) 0.00000009(4)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Au1A -0.0000000099(8) -0.0000000005(4) 0.0000000008(4) -0.0000000092(7)
-0.0000000001(2) -0.0000000043(4) 0.0000000009(12) -0.0000000054(5)
0.0000000000(3) -0.0000000019(5) -0.000000212(7) -0.0000000024(13)
-0.0000000198(8) 0.0000000001(5) -0.0000000110(11)
I1D -0.000000001(2) -0.0000000024(14) -0.0000000024(11) -0.0000000124(17)
-0.0000000014(8) 0.0000000001(9) -0.000000000(3) -0.0000000030(14)
-0.0000000013(9) -0.0000000070(13) -0.000000218(12) 0.000000001(4)
-0.000000023(2) 0.0000000006(18) 0.000000005(3)


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
Au1A C22A 2.044(4) . ?
Au1A C1A 2.046(4) . ?
N2A C1A 1.332(5) . ?
N2A C13A 1.437(5) . ?
N2A C3A 1.484(6) . ?
N1A C4A 1.432(5) . ?
N1A C1A 1.326(5) . ?
N1A C2A 1.478(6) . ?
C22A C23A 1.382(7) . ?
C22A C27A 1.400(6) . ?
C4A C9A 1.390(6) . ?
C4A C5A 1.398(7) . ?
C9A C12A 1.502(7) . ?
C9A C8A 1.399(6) . ?
C5A C6A 1.396(7) . ?
C5A C10A 1.498(8) . ?
C2A H2Aa 0.9700 . ?
C2A H2Ab 0.9700 . ?
C2A C3A 1.532(7) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.404(7) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.395(7) . ?
C26A C25A 1.381(9) . ?
C13A C14A 1.395(7) . ?
C13A C18A 1.385(8) . ?
C14A C15A 1.409(6) . ?
C14A C20A 1.493(8) . ?
C3A H3Aa 0.9700 . ?
C3A H3Ab 0.9700 . ?
C18A C17A 1.391(6) . ?
C18A C19A 1.507(8) . ?
C27A H27A 0.9300 . ?
C15A H15A 0.9300 . ?
C15A C16A 1.377(8) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.375(8) . ?
C16A C17A 1.387(8) . ?
C16A C21A 1.516(6) . ?
C17A H17A 0.9300 . ?
C20A H20a 0.9600 . ?
C20A H20b 0.9600 . ?
C20A H20c 0.9600 . ?
C12A H12a 0.9600 . ?
C12A H12b 0.9600 . ?
C12A H12c 0.9600 . ?
C25A H25A 0.9300 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.393(9) . ?
C21A H21a 0.9600 . ?
C21A H21b 0.9600 . ?
C21A H21c 0.9600 . ?
C7A C8A 1.369(9) . ?
C7A C11A 1.517(7) . ?
C8A H8A 0.9300 . ?
C10A H10a 0.9600 . ?
C10A H10b 0.9600 . ?
C10A H10c 0.9600 . ?
I1D C1D 2.0850 . ?
F1D C2D 1.3156 . ?
F2D C3D 1.3332 . ?
F3D C4D 1.3640 . ?
F5D C6D 1.3341 . ?
F4D C5D 1.3522 . ?
C2D C1D 1.3769 . ?
C2D C3D 1.4056 . ?
C1D C6D 1.3829 . ?
C3D C4D 1.3617 . ?
C6D C5D 1.3753 . ?
C4D C5D 1.3754 . ?
C19A H19a 0.9600 . ?
C19A H19b 0.9600 . ?
C19A H19c 0.9600 . ?
C11A H11a 0.9600 . ?
C11A H11b 0.9600 . ?
C11A H11c 0.9600 . ?

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
C1A Au1A C22A 173.18(17) . . ?
C13A N2A C1A 125.4(4) . . ?
C3A N2A C1A 112.4(3) . . ?
C3A N2A C13A 121.1(4) . . ?
C1A N1A C4A 125.6(3) . . ?
C2A N1A C4A 121.4(3) . . ?
C2A N1A C1A 112.9(3) . . ?
C23A C22A Au1A 124.4(3) . . ?
C27A C22A Au1A 118.6(3) . . ?
C27A C22A C23A 116.7(4) . . ?
C9A C4A N1A 118.5(4) . . ?
C5A C4A N1A 119.4(4) . . ?
C5A C4A C9A 122.0(4) . . ?
N2A C1A Au1A 126.5(3) . . ?
N1A C1A Au1A 123.9(3) . . ?
N1A C1A N2A 109.4(3) . . ?
C12A C9A C4A 122.9(4) . . ?
C8A C9A C4A 117.5(5) . . ?
C8A C9A C12A 119.6(5) . . ?
C6A C5A C4A 117.8(5) . . ?
C10A C5A C4A 120.8(4) . . ?
C10A C5A C6A 121.4(5) . . ?
H2Aa C2A N1A 111.3(3) . . ?
H2Ab C2A N1A 111.3(3) . . ?
H2Ab C2A H2Aa 109.2 . . ?
C3A C2A N1A 102.3(4) . . ?
C3A C2A H2Aa 111.3(4) . . ?
C3A C2A H2Ab 111.3(3) . . ?
H23A C23A C22A 118.9(3) . . ?
C24A C23A C22A 122.2(5) . . ?
C24A C23A H23A 118.9(3) . . ?
C27A C26A H26A 120.1(3) . . ?
C25A C26A H26A 120.1(3) . . ?
C25A C26A C27A 119.9(5) . . ?
C14A C13A N2A 117.7(5) . . ?
C18A C13A N2A 119.9(4) . . ?
C18A C13A C14A 122.3(4) . . ?
C15A C14A C13A 117.2(5) . . ?
C20A C14A C13A 122.0(4) . . ?
C20A C14A C15A 120.8(5) . . ?
C2A C3A N2A 102.1(4) . . ?
H3Aa C3A N2A 111.4(3) . . ?
H3Aa C3A C2A 111.4(4) . . ?
H3Ab C3A N2A 111.4(3) . . ?
H3Ab C3A C2A 111.4(4) . . ?
H3Ab C3A H3Aa 109.2 . . ?
C17A C18A C13A 117.9(5) . . ?
C19A C18A C13A 121.6(4) . . ?
C19A C18A C17A 120.5(5) . . ?
C26A C27A C22A 121.8(5) . . ?
H27A C27A C22A 119.1(3) . . ?
H27A C27A C26A 119.1(3) . . ?
H15A C15A C14A 119.0(3) . . ?
C16A C15A C14A 122.1(5) . . ?
C16A C15A H15A 119.0(3) . . ?
H24A C24A C23A 120.2(3) . . ?
C25A C24A C23A 119.6(5) . . ?
C25A C24A H24A 120.2(3) . . ?
C17A C16A C15A 118.2(4) . . ?
C21A C16A C15A 121.3(5) . . ?
C21A C16A C17A 120.5(5) . . ?
C16A C17A C18A 122.3(5) . . ?
H17A C17A C18A 118.9(3) . . ?
H17A C17A C16A 118.9(3) . . ?
H20a C20A C14A 109.5 . . ?
H20b C20A C14A 109.5 . . ?
H20b C20A H20a 109.5 . . ?
H20c C20A C14A 109.5 . . ?
H20c C20A H20a 109.5 . . ?
H20c C20A H20b 109.5 . . ?
H12a C12A C9A 109.5 . . ?
H12b C12A C9A 109.5 . . ?
H12b C12A H12a 109.5 . . ?
H12c C12A C9A 109.5 . . ?
H12c C12A H12a 109.5 . . ?
H12c C12A H12b 109.5 . . ?
C24A C25A C26A 119.9(5) . . ?
H25A C25A C26A 120.1(3) . . ?
H25A C25A C24A 120.1(3) . . ?
H6A C6A C5A 119.2(3) . . ?
C7A C6A C5A 121.7(5) . . ?
C7A C6A H6A 119.2(3) . . ?
H21a C21A C16A 109.5 . . ?
H21b C21A C16A 109.5 . . ?
H21b C21A H21a 109.5 . . ?
H21c C21A C16A 109.5 . . ?
H21c C21A H21a 109.5 . . ?
H21c C21A H21b 109.5 . . ?
C8A C7A C6A 118.5(4) . . ?
C11A C7A C6A 120.9(7) . . ?
C11A C7A C8A 120.6(7) . . ?
C7A C8A C9A 122.5(5) . . ?
H8A C8A C9A 118.7(3) . . ?
H8A C8A C7A 118.7(3) . . ?
H10a C10A C5A 109.5 . . ?
H10b C10A C5A 109.5 . . ?
H10b C10A H10a 109.5 . . ?
H10c C10A C5A 109.5 . . ?
H10c C10A H10a 109.5 . . ?
H10c C10A H10b 109.5 . . ?
C1D C2D F1D 121.4 . . ?
C3D C2D F1D 117.0 . . ?
C3D C2D C1D 121.6 . . ?
C2D C1D I1D 121.9 . . ?
C6D C1D I1D 121.1 . . ?
C6D C1D C2D 116.9 . . ?
C2D C3D F2D 119.5 . . ?
C4D C3D F2D 121.0 . . ?
C4D C3D C2D 119.4 . . ?
C1D C6D F5D 121.3 . . ?
C5D C6D F5D 116.6 . . ?
C5D C6D C1D 122.1 . . ?
C3D C4D F3D 119.6 . . ?
C5D C4D F3D 120.3 . . ?
C5D C4D C3D 120.0 . . ?
C6D C5D F4D 121.1 . . ?
C4D C5D F4D 119.0 . . ?
C4D C5D C6D 119.9 . . ?
H19a C19A C18A 109.5 . . ?
H19b C19A C18A 109.5 . . ?
H19b C19A H19a 109.5 . . ?
H19c C19A C18A 109.5 . . ?
H19c C19A H19a 109.5 . . ?
H19c C19A H19b 109.5 . . ?
H11a C11A C7A 109.5 . . ?
H11b C11A C7A 109.5 . . ?
H11b C11A H11a 109.5 . . ?
H11c C11A C7A 109.5 . . ?
H11c C11A H11a 109.5 . . ?
H11c C11A H11b 109.5 . . ?

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
Au1A C22A C23A C24A -172.7(4) . . . . ?
Au1A C22A C27A C26A 174.0(4) . . . . ?
Au1A C1A N2A C13A -2.0(5) . . . . ?
Au1A C1A N2A C3A -170.2(5) . . . . ?
Au1A C1A N1A C4A -6.3(5) . . . . ?
Au1A C1A N1A C2A 177.3(4) . . . . ?
N2A C1A N1A C4A 179.0(4) . . . . ?
N2A C1A N1A C2A 2.5(5) . . . . ?
N2A C13A C14A C15A 177.2(4) . . . . ?
N2A C13A C14A C20A -4.5(5) . . . . ?
N2A C13A C18A C17A -177.7(4) . . . . ?
N2A C13A C18A C19A 3.4(5) . . . . ?
N2A C3A C2A N1A 9.3(5) . . . . ?
N1A C4A C9A C12A 2.5(5) . . . . ?
N1A C4A C9A C8A -177.2(4) . . . . ?
N1A C4A C5A C6A 177.7(4) . . . . ?
N1A C4A C5A C10A -1.1(5) . . . . ?
C22A C23A C24A C25A -1.6(6) . . . . ?
C22A C27A C26A C25A -0.3(6) . . . . ?
C4A C9A C8A C7A -0.8(5) . . . . ?
C4A C5A C6A C7A -0.4(5) . . . . ?
C9A C8A C7A C6A 0.6(5) . . . . ?
C9A C8A C7A C11A -178.6(5) . . . . ?
C5A C6A C7A C8A 0.1(5) . . . . ?
C5A C6A C7A C11A 179.2(5) . . . . ?
C23A C24A C25A C26A 0.3(7) . . . . ?
C13A C14A C15A C16A 0.0(5) . . . . ?
C13A C18A C17A C16A 0.9(6) . . . . ?
C14A C15A C16A C17A 0.5(5) . . . . ?
C14A C15A C16A C21A -179.8(5) . . . . ?
C18A C17A C16A C15A -1.0(6) . . . . ?
C18A C17A C16A C21A 179.3(5) . . . . ?
I1D C1D C2D F1D -2.61(11) . . . . ?
I1D C1D C2D C3D 178.71(5) . . . . ?
I1D C1D C6D F5D 0.03(10) . . . . ?
I1D C1D C6D C5D -179.67(5) . . . . ?
F1D C2D C1D C6D 178.26(10) . . . . ?
F1D C2D C3D F2D -1.30(10) . . . . ?
F1D C2D C3D C4D -178.24(10) . . . . ?
F2D C3D C2D C1D 177.44(10) . . . . ?
F2D C3D C4D F3D 0.10(5) . . . . ?
F2D C3D C4D C5D -176.51(10) . . . . ?
F3D C4D C3D C2D 176.99(5) . . . . ?
F3D C4D C5D F4D 1.86(10) . . . . ?
F3D C4D C5D C6D -177.90(5) . . . . ?
F5D C6D C1D C2D 179.16(9) . . . . ?
F5D C6D C5D F4D 1.95(10) . . . . ?
F5D C6D C5D C4D -178.30(10) . . . . ?
F4D C5D C6D C1D -178.34(10) . . . . ?
F4D C5D C4D C3D 178.45(10) . . . . ?
C2D C1D C6D C5D -0.53(5) . . . . ?
C2D C3D C4D C5D 0.38(10) . . . . ?
C1D C6D C5D C4D 1.41(10) . . . . ?
C3D C4D C5D C6D -1.31(5) . . . . ?

