# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2221886'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_audit_creation_date             2023-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Au C18 Cl6 F9 I, C16 H36 N'
_chemical_formula_sum            'C34 H36 Au Cl6 F9 I N'
_chemical_formula_weight         1166.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3231(6)
_cell_length_b                   13.6119(5)
_cell_length_c                   13.8716(5)
_cell_angle_alpha                88.973(3)
_cell_angle_beta                 76.149(3)
_cell_angle_gamma                82.152(3)
_cell_volume                     2237.75(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5404
_cell_measurement_temperature    210.00(14)
_cell_measurement_theta_max      25.4340
_cell_measurement_theta_min      3.4200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.397
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.235
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1124
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 13 13 0.0426
1 -13 -13 0.0106
0 13 -14 0.0581
0 -13 14 0.1161
17 1 0 0.1997
-17 -1 0 0.1697

_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15662
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.588
_diffrn_reflns_theta_min         3.359
_diffrn_ambient_temperature      210.15
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.812
_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  57.00   1.00   10.00    --  -10.48  57.00-180.00   93
  2  ω    -81.00  15.00   1.00   10.00    --  -10.48 -57.00  30.00   96
  3  ω     35.00 101.00   1.00   10.00    --   12.36 178.00  30.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7497
_reflns_number_total             10205
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         10205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+0.9004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1060
_refine_special_details          
'Disordered toluene of crystallisation, specifically half molecule per asymmetric unit, has been removed using the squeeze procedure,SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H43C(0.25) H43D(0.25) H43A(0.75) H43B(0.75) C44A(0.75) H44A(0.75)
 H44B(0.75) H44C(0.75) C44B(0.25) H44D(0.25) H44E(0.25) H44F(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C41(H41A,H41B), C42(H42A,
 H42B), C43(H43C,H43D), C43(H43A,H43B), C51(H51A,H51B), C52(H52A,H52B),
 C53(H53A,H53B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B)
3.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C54(H54A,H54B,H54C), C64(H64A,H64B,H64C), C44A(H44A,H44B,
 H44C), C44B(H44D,H44E,H44F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.70898(2) 0.27373(2) 0.71315(2) 0.03735(8) Uani 1 1 d . . . . .
C1 C 0.6904(5) 0.4183(5) 0.6619(4) 0.0396(15) Uani 1 1 d . . . . .
I1 I 0.73401(5) 0.08880(4) 0.76932(3) 0.06862(16) Uani 1 1 d . . . . .
C2 C 0.5877(5) 0.4614(5) 0.6519(4) 0.0429(15) Uani 1 1 d . . . . .
F2 F 0.4977(3) 0.4117(3) 0.6791(3) 0.0604(11) Uani 1 1 d . . . . .
C3 C 0.5716(5) 0.5549(5) 0.6131(5) 0.0500(17) Uani 1 1 d . . . . .
Cl3 Cl 0.44216(18) 0.60736(18) 0.59899(19) 0.0902(8) Uani 1 1 d . . . . .
C4 C 0.6638(6) 0.6041(5) 0.5839(5) 0.0523(17) Uani 1 1 d . . . . .
F4 F 0.6513(4) 0.6949(3) 0.5439(3) 0.0801(14) Uani 1 1 d . . . . .
C5 C 0.7693(6) 0.5626(5) 0.5917(5) 0.0525(17) Uani 1 1 d . . . . .
Cl5 Cl 0.88385(18) 0.62495(17) 0.54885(17) 0.0810(6) Uani 1 1 d . . . . .
C6 C 0.7799(5) 0.4692(5) 0.6320(5) 0.0459(16) Uani 1 1 d . . . . .
F6 F 0.8831(3) 0.4294(3) 0.6400(4) 0.0766(13) Uani 1 1 d . . . . .
C11 C 0.6948(5) 0.3273(5) 0.8546(4) 0.0402(14) Uani 1 1 d . . . . .
C12 C 0.7852(6) 0.3550(6) 0.8853(5) 0.0564(19) Uani 1 1 d . . . . .
F12 F 0.8887(3) 0.3396(4) 0.8232(3) 0.0810(14) Uani 1 1 d . . . . .
C13 C 0.7773(7) 0.3947(6) 0.9773(6) 0.069(2) Uani 1 1 d . . . . .
Cl13 Cl 0.8922(2) 0.4304(3) 1.0102(2) 0.1212(11) Uani 1 1 d . . . . .
C14 C 0.6735(7) 0.4065(6) 1.0440(5) 0.062(2) Uani 1 1 d . . . . .
F14 F 0.6619(4) 0.4459(4) 1.1343(3) 0.0990(17) Uani 1 1 d . . . . .
C15 C 0.5793(6) 0.3795(5) 1.0188(4) 0.0472(16) Uani 1 1 d . . . . .
Cl15 Cl 0.45090(18) 0.39503(16) 1.10176(12) 0.0722(6) Uani 1 1 d . . . . .
C16 C 0.5943(5) 0.3415(5) 0.9237(4) 0.0414(15) Uani 1 1 d . . . . .
F16 F 0.5010(3) 0.3183(3) 0.8985(2) 0.0569(10) Uani 1 1 d . . . . .
C21 C 0.7218(5) 0.2235(4) 0.5716(4) 0.0383(14) Uani 1 1 d . . . . .
F22 F 0.5338(3) 0.1892(3) 0.6078(3) 0.0613(11) Uani 1 1 d . . . . .
C22 C 0.6353(5) 0.1885(5) 0.5423(4) 0.0401(14) Uani 1 1 d . . . . .
C23 C 0.6445(6) 0.1505(5) 0.4479(4) 0.0462(16) Uani 1 1 d . . . . .
Cl23 Cl 0.53337(16) 0.10616(16) 0.41527(14) 0.0693(5) Uani 1 1 d . . . . .
F24 F 0.7576(4) 0.1140(3) 0.2880(3) 0.0750(13) Uani 1 1 d . . . . .
C24 C 0.7469(6) 0.1509(5) 0.3799(4) 0.0532(18) Uani 1 1 d . . . . .
C25 C 0.8365(6) 0.1842(6) 0.4052(4) 0.0525(18) Uani 1 1 d . . . . .
Cl25 Cl 0.96486(18) 0.1786(2) 0.32087(14) 0.0884(7) Uani 1 1 d . . . . .
C26 C 0.8210(5) 0.2199(5) 0.5007(4) 0.0409(14) Uani 1 1 d . . . . .
F26 F 0.9102(3) 0.2515(3) 0.5239(3) 0.0610(11) Uani 1 1 d . . . . .
N1 N 0.2375(4) 0.2060(4) 0.8169(3) 0.0418(12) Uani 1 1 d . . . . .
C31 C 0.1630(5) 0.1586(5) 0.7625(4) 0.0448(15) Uani 1 1 d . . . . .
H31A H 0.1471 0.0956 0.7944 0.054 Uiso 1 1 calc R . . . .
H31B H 0.0909 0.2020 0.7713 0.054 Uiso 1 1 calc R . . . .
C32 C 0.2111(6) 0.1385(5) 0.6515(4) 0.0548(18) Uani 1 1 d . . . . .
H32A H 0.2341 0.1993 0.6189 0.066 Uiso 1 1 calc R . . . .
H32B H 0.2777 0.0880 0.6412 0.066 Uiso 1 1 calc R . . . .
C33 C 0.1239(7) 0.1033(6) 0.6071(5) 0.069(2) Uani 1 1 d . . . . .
H33A H 0.0579 0.1545 0.6177 0.083 Uiso 1 1 calc R . . . .
H33B H 0.1000 0.0437 0.6417 0.083 Uiso 1 1 calc R . . . .
C34 C 0.1648(9) 0.0798(7) 0.4972(6) 0.096(3) Uani 1 1 d . . . . .
H34A H 0.1874 0.1388 0.4621 0.144 Uiso 1 1 calc GR . . . .
H34B H 0.1045 0.0578 0.4728 0.144 Uiso 1 1 calc GR . . . .
H34C H 0.2288 0.0278 0.4861 0.144 Uiso 1 1 calc GR . . . .
C41 C 0.1678(5) 0.2264(5) 0.9227(4) 0.0505(17) Uani 1 1 d . . . . .
H41A H 0.0983 0.2700 0.9202 0.061 Uiso 1 1 calc R . . . .
H41B H 0.1459 0.1635 0.9512 0.061 Uiso 1 1 calc R . . . .
C42 C 0.2244(6) 0.2730(7) 0.9916(5) 0.068(2) Uani 1 1 d . . . . .
H42A H 0.2367 0.3404 0.9699 0.082 Uiso 1 1 calc R . . . .
H42B H 0.2980 0.2342 0.9898 0.082 Uiso 1 1 calc R . . . .
C43 C 0.1504(8) 0.2764(9) 1.0972(5) 0.094(3) Uani 1 1 d . . . . .
H43C H 0.1461 0.3405 1.1300 0.112 Uiso 0.25 1 calc R . P A 2
H43D H 0.0741 0.2627 1.0985 0.112 Uiso 0.25 1 calc R . P A 2
H43A H 0.0770 0.3142 1.0964 0.112 Uiso 0.75 1 calc R . P B 1
H43B H 0.1375 0.2085 1.1160 0.112 Uiso 0.75 1 calc R . P B 1
C51 C 0.2706(5) 0.3005(5) 0.7670(4) 0.0456(16) Uani 1 1 d . . . . .
H51A H 0.3148 0.3305 0.8057 0.055 Uiso 1 1 calc R . . . .
H51B H 0.3199 0.2833 0.7012 0.055 Uiso 1 1 calc R . . . .
C52 C 0.1753(6) 0.3773(5) 0.7544(5) 0.0561(18) Uani 1 1 d . . . . .
H52A H 0.1301 0.4015 0.8197 0.067 Uiso 1 1 calc R . . . .
H52B H 0.1264 0.3473 0.7205 0.067 Uiso 1 1 calc R . . . .
C53 C 0.2201(6) 0.4634(6) 0.6945(5) 0.0586(19) Uani 1 1 d . . . . .
H53A H 0.2699 0.4921 0.7285 0.070 Uiso 1 1 calc R . . . .
H53B H 0.2656 0.4383 0.6295 0.070 Uiso 1 1 calc R . . . .
C54 C 0.1297(8) 0.5435(7) 0.6793(7) 0.088(3) Uani 1 1 d . . . . .
H54A H 0.1638 0.5941 0.6370 0.132 Uiso 1 1 calc GR . . . .
H54B H 0.0885 0.5730 0.7429 0.132 Uiso 1 1 calc GR . . . .
H54C H 0.0783 0.5154 0.6480 0.132 Uiso 1 1 calc GR . . . .
C61 C 0.3459(5) 0.1365(5) 0.8156(4) 0.0448(15) Uani 1 1 d . . . . .
H61A H 0.3861 0.1223 0.7463 0.054 Uiso 1 1 calc R . . . .
H61B H 0.3938 0.1714 0.8463 0.054 Uiso 1 1 calc R . . . .
C62 C 0.3319(6) 0.0397(5) 0.8673(5) 0.0525(17) Uani 1 1 d . . . . .
H62A H 0.2866 0.0025 0.8358 0.063 Uiso 1 1 calc R . . . .
H62B H 0.2915 0.0525 0.9368 0.063 Uiso 1 1 calc R . . . .
C63 C 0.4444(6) -0.0215(6) 0.8632(5) 0.067(2) Uani 1 1 d . . . . .
H63A H 0.4876 0.0146 0.8980 0.081 Uiso 1 1 calc R . . . .
H63B H 0.4865 -0.0300 0.7937 0.081 Uiso 1 1 calc R . . . .
C64 C 0.4353(8) -0.1230(7) 0.9090(7) 0.096(3) Uani 1 1 d . . . . .
H64A H 0.3955 -0.1605 0.8732 0.144 Uiso 1 1 calc GR . . . .
H64B H 0.3942 -0.1154 0.9780 0.144 Uiso 1 1 calc GR . . . .
H64C H 0.5103 -0.1580 0.9051 0.144 Uiso 1 1 calc GR . . . .
C44A C 0.1918(10) 0.3186(13) 1.1741(7) 0.108(5) Uani 0.75 1 d . . P C 1
H44A H 0.2579 0.2759 1.1841 0.162 Uiso 0.75 1 calc GR . P C 1
H44B H 0.1336 0.3244 1.2355 0.162 Uiso 0.75 1 calc GR . P C 1
H44C H 0.2119 0.3837 1.1544 0.162 Uiso 0.75 1 calc GR . P C 1
C44B C 0.215(3) 0.193(4) 1.144(2) 0.117(18) Uani 0.25 1 d . . P C 2
H44D H 0.1839 0.1324 1.1406 0.175 Uiso 0.25 1 calc GR . P C 2
H44E H 0.2091 0.2105 1.2129 0.175 Uiso 0.25 1 calc GR . P C 2
H44F H 0.2939 0.1847 1.1085 0.175 Uiso 0.25 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.082(7) . ?
Au1 I1 2.6214(6) . ?
Au1 C11 2.065(6) . ?
Au1 C21 2.054(6) . ?
C1 C2 1.358(8) . ?
C1 C6 1.360(8) . ?
C2 F2 1.351(7) . ?
C2 C3 1.381(9) . ?
C3 Cl3 1.711(6) . ?
C3 C4 1.372(9) . ?
C4 F4 1.350(8) . ?
C4 C5 1.373(9) . ?
C5 Cl5 1.725(7) . ?
C5 C6 1.382(9) . ?
C6 F6 1.343(7) . ?
C11 C12 1.383(9) . ?
C11 C16 1.365(8) . ?
C12 F12 1.348(7) . ?
C12 C13 1.371(9) . ?
C13 Cl13 1.719(7) . ?
C13 C14 1.379(10) . ?
C14 F14 1.339(7) . ?
C14 C15 1.386(10) . ?
C15 Cl15 1.708(7) . ?
C15 C16 1.387(8) . ?
C16 F16 1.356(7) . ?
C21 C22 1.372(8) . ?
C21 C26 1.369(8) . ?
F22 C22 1.358(7) . ?
C22 C23 1.390(8) . ?
C23 Cl23 1.726(7) . ?
C23 C24 1.383(9) . ?
F24 C24 1.350(7) . ?
C24 C25 1.369(9) . ?
C25 Cl25 1.721(6) . ?
C25 C26 1.379(8) . ?
C26 F26 1.342(7) . ?
N1 C31 1.530(7) . ?
N1 C41 1.522(7) . ?
N1 C51 1.509(8) . ?
N1 C61 1.524(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 C32 1.526(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 C33 1.494(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 C34 1.512(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 C42 1.504(9) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 C43 1.527(9) . ?
C43 H43C 0.9800 . ?
C43 H43D 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 C44A 1.446(13) . ?
C43 C44B 1.52(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 C52 1.502(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 C53 1.513(9) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 C54 1.500(10) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 C62 1.499(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 C63 1.506(9) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 C64 1.517(11) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C44A H44A 0.9700 . ?
C44A H44B 0.9700 . ?
C44A H44C 0.9700 . ?
C44B H44D 0.9700 . ?
C44B H44E 0.9700 . ?
C44B H44F 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
C1 Au1 I1 177.39(14) . . ?
C11 Au1 C1 90.1(2) . . ?
C11 Au1 I1 92.48(17) . . ?
C21 Au1 C1 88.7(2) . . ?
C21 Au1 I1 88.72(16) . . ?
C21 Au1 C11 178.8(2) . . ?
C2 C1 Au1 119.6(5) . . ?
C2 C1 C6 118.5(6) . . ?
C6 C1 Au1 121.8(5) . . ?
C1 C2 C3 122.1(6) . . ?
F2 C2 C1 119.7(6) . . ?
F2 C2 C3 118.1(5) . . ?
C2 C3 Cl3 121.6(5) . . ?
C4 C3 C2 117.8(6) . . ?
C4 C3 Cl3 120.6(5) . . ?
C3 C4 C5 121.8(7) . . ?
F4 C4 C3 119.2(6) . . ?
F4 C4 C5 118.9(6) . . ?
C4 C5 Cl5 120.2(6) . . ?
C4 C5 C6 117.7(6) . . ?
C6 C5 Cl5 122.0(5) . . ?
C1 C6 C5 122.0(6) . . ?
F6 C6 C1 120.6(6) . . ?
F6 C6 C5 117.4(6) . . ?
C12 C11 Au1 122.7(5) . . ?
C16 C11 Au1 122.4(4) . . ?
C16 C11 C12 114.9(6) . . ?
F12 C12 C11 118.9(6) . . ?
F12 C12 C13 117.1(6) . . ?
C13 C12 C11 123.9(7) . . ?
C12 C13 Cl13 121.8(6) . . ?
C12 C13 C14 118.4(6) . . ?
C14 C13 Cl13 119.8(6) . . ?
C13 C14 C15 120.9(6) . . ?
F14 C14 C13 120.3(7) . . ?
F14 C14 C15 118.8(7) . . ?
C14 C15 Cl15 120.6(5) . . ?
C14 C15 C16 117.0(6) . . ?
C16 C15 Cl15 122.4(5) . . ?
C11 C16 C15 124.8(6) . . ?
F16 C16 C11 118.5(5) . . ?
F16 C16 C15 116.7(6) . . ?
C22 C21 Au1 123.4(4) . . ?
C26 C21 Au1 120.9(5) . . ?
C26 C21 C22 115.6(6) . . ?
C21 C22 C23 123.9(6) . . ?
F22 C22 C21 119.7(5) . . ?
F22 C22 C23 116.4(5) . . ?
C22 C23 Cl23 122.1(5) . . ?
C24 C23 C22 117.0(6) . . ?
C24 C23 Cl23 120.9(5) . . ?
F24 C24 C23 117.9(6) . . ?
F24 C24 C25 120.5(6) . . ?
C25 C24 C23 121.6(6) . . ?
C24 C25 Cl25 120.7(5) . . ?
C24 C25 C26 117.9(6) . . ?
C26 C25 Cl25 121.4(5) . . ?
C21 C26 C25 123.9(6) . . ?
F26 C26 C21 119.3(5) . . ?
F26 C26 C25 116.8(5) . . ?
C41 N1 C31 106.1(5) . . ?
C41 N1 C61 110.9(4) . . ?
C51 N1 C31 110.6(4) . . ?
C51 N1 C41 111.2(5) . . ?
C51 N1 C61 107.5(4) . . ?
C61 N1 C31 110.7(5) . . ?
N1 C31 H31A 108.2 . . ?
N1 C31 H31B 108.2 . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 N1 116.1(5) . . ?
C32 C31 H31A 108.2 . . ?
C32 C31 H31B 108.2 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 C31 109.7(6) . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C32 C33 C34 113.5(7) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C41 H41A 108.3 . . ?
N1 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
C42 C41 N1 115.9(5) . . ?
C42 C41 H41A 108.3 . . ?
C42 C41 H41B 108.3 . . ?
C41 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
C41 C42 C43 109.6(6) . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 H42A 109.7 . . ?
C43 C42 H42B 109.7 . . ?
C42 C43 H43C 111.7 . . ?
C42 C43 H43D 111.7 . . ?
C42 C43 H43A 107.9 . . ?
C42 C43 H43B 107.9 . . ?
H43C C43 H43D 109.4 . . ?
H43A C43 H43B 107.2 . . ?
C44A C43 C42 117.5(8) . . ?
C44A C43 H43A 107.9 . . ?
C44A C43 H43B 107.9 . . ?
C44B C43 C42 100.6(14) . . ?
C44B C43 H43C 111.7 . . ?
C44B C43 H43D 111.7 . . ?
N1 C51 H51A 108.2 . . ?
N1 C51 H51B 108.2 . . ?
H51A C51 H51B 107.4 . . ?
C52 C51 N1 116.2(5) . . ?
C52 C51 H51A 108.2 . . ?
C52 C51 H51B 108.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 C53 110.7(6) . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C52 C53 H53A 108.8 . . ?
C52 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C54 C53 C52 113.8(7) . . ?
C54 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1 C61 H61A 108.3 . . ?
N1 C61 H61B 108.3 . . ?
H61A C61 H61B 107.4 . . ?
C62 C61 N1 116.1(5) . . ?
C62 C61 H61A 108.3 . . ?
C62 C61 H61B 108.3 . . ?
C61 C62 H62A 109.4 . . ?
C61 C62 H62B 109.4 . . ?
C61 C62 C63 111.3(6) . . ?
H62A C62 H62B 108.0 . . ?
C63 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C62 C63 H63A 108.8 . . ?
C62 C63 H63B 108.8 . . ?
C62 C63 C64 113.6(7) . . ?
H63A C63 H63B 107.7 . . ?
C64 C63 H63A 108.8 . . ?
C64 C63 H63B 108.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C43 C44A H44A 109.5 . . ?
C43 C44A H44B 109.5 . . ?
C43 C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C43 C44B H44D 109.5 . . ?
C43 C44B H44E 109.5 . . ?
C43 C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 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
;
####################################################################### 
# 
# 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_Complex-1-Br
_database_code_depnum_ccdc_archive 'CCDC 2221888'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2022-11-24 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_audit_creation_date             2022-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Au Br2 C12 Cl4 F6, C16 H36 N'
_chemical_formula_sum            'C28 H36 Au Br2 Cl4 F6 N'
_chemical_formula_weight         999.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H36 Au Br2 Cl4 F6 N'
_chemical_oxdiff_usercomment     colorles
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6800(6)
_cell_length_b                   13.0574(8)
_cell_length_c                   13.4650(9)
_cell_angle_alpha                61.032(7)
_cell_angle_beta                 67.105(5)
_cell_angle_gamma                78.673(5)
_cell_volume                     1796.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3893
_cell_measurement_temperature    294
_cell_measurement_theta_max      26.3520
_cell_measurement_theta_min      3.6480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.666
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             964
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
17 5 5 0.0968
-17 -5 -5 0.0968
3 -8 11 0.2828
-3 8 -11 0.3358
3 16 16 0.0461
-3 -16 -16 0.0691

_exptl_crystal_size_max          0.637
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.115
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
17.0000 5.0000 5.0000 -0.0429 0.0247 0.9692
-17.0000 -5.0000 -5.0000 0.0429 -0.0247 -0.9692
3.0000 -8.0000 11.0000 -0.9800 0.2001 -0.0816
-3.0000 8.0000 -11.0000 0.9800 -0.2001 0.0816
3.0000 16.0000 16.0000 0.1235 0.9941 0.1289
-3.0000 -16.0000 -16.0000 -0.1235 -0.9941 -0.1289

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12463
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.516
_diffrn_reflns_theta_min         3.340
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.824
_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  58.00   1.00    6.93    --  -10.64  57.00 -60.00   94
  2  ω    -79.00  14.00   1.00    6.93    --  -10.64 -57.00 150.00   93
  3  ω     34.00 100.00   1.00    6.93    --   12.51-178.00 150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0050761000
_diffrn_orient_matrix_UB_12      0.0557939000
_diffrn_orient_matrix_UB_13      -0.0471249000
_diffrn_orient_matrix_UB_21      -0.0178033000
_diffrn_orient_matrix_UB_22      0.0245578000
_diffrn_orient_matrix_UB_23      0.0409087000
_diffrn_orient_matrix_UB_31      0.0578345000
_diffrn_orient_matrix_UB_32      0.0118096000
_diffrn_orient_matrix_UB_33      -0.0145980000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5784
_reflns_number_total             8264
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.766
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         8264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+0.0961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0997
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C41(H41A,H41B), C51(H51A,H51B), C22(H22A,H22B), C31(H31A,
 H31B), C23(H23A,H23B), C33(H33A,H33B), C42(H42A,H42B), C53(H53A,H53B),
 C52(H52A,H52B), C43(H43A,H43B), C32(H32A,H32B)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C44(H44A,H44B,H44C), C54(H54A,H54B,H54C), C34(H34A,H34B,
 H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.20279(2) 0.81743(2) 0.23309(2) 0.05047(9) Uani 1 1 d . . . . .
Br1 Br 0.35192(7) 0.95546(6) 0.07820(6) 0.0797(2) Uani 1 1 d . . . . .
Br2 Br 0.05810(6) 0.67435(7) 0.39170(6) 0.0777(2) Uani 1 1 d . . . . .
Cl15 Cl 0.38128(16) 0.71414(18) 0.60073(17) 0.0841(5) Uani 1 1 d . . . . .
Cl5 Cl -0.01201(18) 0.85421(19) -0.08925(18) 0.0959(7) Uani 1 1 d . . . . .
Cl3 Cl 0.3752(2) 0.59954(18) -0.0766(2) 0.1024(7) Uani 1 1 d . . . . .
Cl13 Cl 0.1250(2) 1.10348(17) 0.4700(2) 0.1053(7) Uani 1 1 d . . . . .
F16 F 0.3384(3) 0.6879(3) 0.4173(3) 0.0700(10) Uani 1 1 d . . . . .
F6 F 0.0179(3) 0.8857(3) 0.0994(4) 0.0768(11) Uani 1 1 d . . . . .
F2 F 0.3594(3) 0.6700(3) 0.1026(3) 0.0761(10) Uani 1 1 d . . . . .
F12 F 0.1121(4) 1.0267(3) 0.3038(4) 0.0841(12) Uani 1 1 d . . . . .
F14 F 0.2635(4) 0.9278(4) 0.6057(4) 0.0933(13) Uani 1 1 d . . . . .
F4 F 0.1753(4) 0.7034(4) -0.1527(4) 0.0949(14) Uani 1 1 d . . . . .
C11 C 0.2206(5) 0.8546(5) 0.3580(5) 0.0489(14) Uani 1 1 d . . . . .
N1 N 0.7251(4) 0.6807(4) 0.2926(4) 0.0550(12) Uani 1 1 d . . . . .
C16 C 0.2839(5) 0.7849(5) 0.4297(5) 0.0525(14) Uani 1 1 d . . . . .
C1 C 0.1895(5) 0.7801(5) 0.1055(5) 0.0461(14) Uani 1 1 d . . . . .
C15 C 0.2999(5) 0.8056(5) 0.5133(5) 0.0551(15) Uani 1 1 d . . . . .
C2 C 0.2702(6) 0.7137(5) 0.0610(6) 0.0573(16) Uani 1 1 d . . . . .
C6 C 0.1032(6) 0.8208(5) 0.0577(5) 0.0559(15) Uani 1 1 d . . . . .
C14 C 0.2503(6) 0.9042(6) 0.5244(6) 0.0650(18) Uani 1 1 d . . . . .
C5 C 0.0968(5) 0.7980(5) -0.0302(5) 0.0570(16) Uani 1 1 d . . . . .
C12 C 0.1738(5) 0.9516(5) 0.3721(6) 0.0587(16) Uani 1 1 d . . . . .
C3 C 0.2694(6) 0.6843(5) -0.0259(6) 0.0631(17) Uani 1 1 d . . . . .
C21 C 0.7306(5) 0.8120(5) 0.2475(5) 0.0600(17) Uani 1 1 d . . . . .
H21A H 0.7805 0.8253 0.2794 0.072 Uiso 1 1 calc R . . . .
H21B H 0.7658 0.8484 0.1602 0.072 Uiso 1 1 calc R . . . .
C41 C 0.8472(5) 0.6387(6) 0.2519(6) 0.0637(17) Uani 1 1 d . . . . .
H41A H 0.8790 0.6812 0.1645 0.076 Uiso 1 1 calc R . . . .
H41B H 0.8915 0.6592 0.2844 0.076 Uiso 1 1 calc R . . . .
C51 C 0.6523(5) 0.6559(5) 0.2390(6) 0.0636(17) Uani 1 1 d . . . . .
H51A H 0.6426 0.5719 0.2765 0.076 Uiso 1 1 calc R . . . .
H51B H 0.5770 0.6905 0.2604 0.076 Uiso 1 1 calc R . . . .
C22 C 0.6182(6) 0.8727(5) 0.2797(6) 0.0708(19) Uani 1 1 d . . . . .
H22A H 0.5790 0.8326 0.3663 0.085 Uiso 1 1 calc R . . . .
H22B H 0.5708 0.8679 0.2404 0.085 Uiso 1 1 calc R . . . .
C13 C 0.1856(6) 0.9798(5) 0.4550(6) 0.0649(17) Uani 1 1 d . . . . .
C4 C 0.1805(6) 0.7284(6) -0.0689(6) 0.0649(18) Uani 1 1 d . . . . .
C31 C 0.6705(5) 0.6175(5) 0.4286(5) 0.0611(16) Uani 1 1 d . . . . .
H31A H 0.5901 0.6395 0.4503 0.073 Uiso 1 1 calc R . . . .
H31B H 0.6746 0.5340 0.4534 0.073 Uiso 1 1 calc R . . . .
C23 C 0.6327(7) 1.0004(5) 0.2425(6) 0.074(2) Uani 1 1 d . . . . .
H23A H 0.6842 1.0048 0.2780 0.089 Uiso 1 1 calc R . . . .
H23B H 0.6685 1.0407 0.1554 0.089 Uiso 1 1 calc R . . . .
C33 C 0.6646(7) 0.5717(6) 0.6333(6) 0.083(2) Uani 1 1 d . . . . .
H33A H 0.5829 0.5871 0.6532 0.100 Uiso 1 1 calc R . . . .
H33B H 0.6767 0.4888 0.6555 0.100 Uiso 1 1 calc R . . . .
C42 C 0.8630(6) 0.5094(6) 0.2877(7) 0.077(2) Uani 1 1 d . . . . .
H42A H 0.8422 0.4657 0.3748 0.092 Uiso 1 1 calc R . . . .
H42B H 0.8130 0.4855 0.2635 0.092 Uiso 1 1 calc R . . . .
C53 C 0.6125(7) 0.6933(7) 0.0572(8) 0.089(2) Uani 1 1 d . . . . .
H53A H 0.5854 0.6135 0.1004 0.107 Uiso 1 1 calc R . . . .
H53B H 0.5476 0.7432 0.0742 0.107 Uiso 1 1 calc R . . . .
C52 C 0.6995(6) 0.7007(6) 0.1039(6) 0.074(2) Uani 1 1 d . . . . .
H52A H 0.7226 0.7814 0.0656 0.088 Uiso 1 1 calc R . . . .
H52B H 0.7668 0.6550 0.0827 0.088 Uiso 1 1 calc R . . . .
C43 C 0.9855(7) 0.4822(7) 0.2285(9) 0.104(3) Uani 1 1 d . . . . .
H43A H 1.0054 0.5259 0.1415 0.125 Uiso 1 1 calc R . . . .
H43B H 1.0349 0.5081 0.2516 0.125 Uiso 1 1 calc R . . . .
C32 C 0.7227(7) 0.6405(7) 0.4987(6) 0.083(2) Uani 1 1 d . . . . .
H32A H 0.7165 0.7234 0.4769 0.099 Uiso 1 1 calc R . . . .
H32B H 0.8034 0.6196 0.4772 0.099 Uiso 1 1 calc R . . . .
C24 C 0.5246(8) 1.0622(7) 0.2785(10) 0.121(4) Uani 1 1 d . . . . .
H24A H 0.5392 1.1443 0.2427 0.182 Uiso 1 1 calc GR . . . .
H24B H 0.4947 1.0312 0.3649 0.182 Uiso 1 1 calc GR . . . .
H24C H 0.4699 1.0514 0.2513 0.182 Uiso 1 1 calc GR . . . .
C44 C 1.0062(9) 0.3588(10) 0.2610(11) 0.145(4) Uani 1 1 d . . . . .
H44A H 0.9761 0.3379 0.2179 0.218 Uiso 1 1 calc GR . . . .
H44B H 0.9691 0.3136 0.3463 0.218 Uiso 1 1 calc GR . . . .
H44C H 1.0870 0.3431 0.2402 0.218 Uiso 1 1 calc GR . . . .
C54 C 0.6580(8) 0.7289(8) -0.0750(8) 0.116(3) Uani 1 1 d . . . . .
H54A H 0.6867 0.8072 -0.1184 0.174 Uiso 1 1 calc GR . . . .
H54B H 0.5977 0.7260 -0.1000 0.174 Uiso 1 1 calc GR . . . .
H54C H 0.7188 0.6765 -0.0918 0.174 Uiso 1 1 calc GR . . . .
C34 C 0.7064(9) 0.5997(8) 0.7054(7) 0.124(4) Uani 1 1 d . . . . .
H34A H 0.6995 0.6825 0.6803 0.186 Uiso 1 1 calc GR . . . .
H34B H 0.7853 0.5762 0.6934 0.186 Uiso 1 1 calc GR . . . .
H34C H 0.6617 0.5586 0.7894 0.186 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Br1 2.4090(7) . ?
Au1 Br2 2.4187(7) . ?
Au1 C11 2.060(5) . ?
Au1 C1 2.071(5) . ?
Cl15 C15 1.726(6) . ?
Cl5 C5 1.722(6) . ?
Cl3 C3 1.711(7) . ?
Cl13 C13 1.717(7) . ?
F16 C16 1.371(7) . ?
F6 C6 1.353(7) . ?
F2 C2 1.359(7) . ?
F12 C12 1.343(6) . ?
F14 C14 1.346(7) . ?
F4 C4 1.345(7) . ?
C11 C16 1.367(7) . ?
C11 C12 1.358(8) . ?
N1 C21 1.522(7) . ?
N1 C41 1.515(8) . ?
N1 C51 1.529(7) . ?
N1 C31 1.512(7) . ?
C16 C15 1.369(8) . ?
C1 C2 1.355(8) . ?
C1 C6 1.372(8) . ?
C15 C14 1.368(9) . ?
C2 C3 1.401(8) . ?
C6 C5 1.386(8) . ?
C14 C13 1.381(9) . ?
C5 C4 1.369(9) . ?
C12 C13 1.398(8) . ?
C3 C4 1.366(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.502(9) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.509(9) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.507(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.517(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.503(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.481(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.509(9) . ?
C33 C34 1.476(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.505(10) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C52 1.503(8) . ?
C53 C54 1.491(11) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.449(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
Br1 Au1 Br2 177.95(3) . . ?
C11 Au1 Br1 89.00(15) . . ?
C11 Au1 Br2 90.23(15) . . ?
C11 Au1 C1 178.5(2) . . ?
C1 Au1 Br1 89.89(14) . . ?
C1 Au1 Br2 90.85(13) . . ?
C16 C11 Au1 122.1(4) . . ?
C12 C11 Au1 122.5(4) . . ?
C12 C11 C16 115.3(5) . . ?
C21 N1 C51 110.2(4) . . ?
C41 N1 C21 106.6(4) . . ?
C41 N1 C51 110.6(5) . . ?
C31 N1 C21 111.5(5) . . ?
C31 N1 C41 110.8(5) . . ?
C31 N1 C51 107.2(4) . . ?
C11 C16 F16 119.1(5) . . ?
C11 C16 C15 124.8(6) . . ?
C15 C16 F16 116.1(5) . . ?
C2 C1 Au1 120.6(4) . . ?
C2 C1 C6 115.0(5) . . ?
C6 C1 Au1 124.3(5) . . ?
C16 C15 Cl15 122.5(5) . . ?
C14 C15 Cl15 120.0(5) . . ?
C14 C15 C16 117.5(5) . . ?
F2 C2 C3 115.8(6) . . ?
C1 C2 F2 119.2(5) . . ?
C1 C2 C3 125.0(6) . . ?
F6 C6 C1 118.6(5) . . ?
F6 C6 C5 117.5(5) . . ?
C1 C6 C5 123.9(7) . . ?
F14 C14 C15 119.6(6) . . ?
F14 C14 C13 119.0(6) . . ?
C15 C14 C13 121.4(6) . . ?
C6 C5 Cl5 121.8(6) . . ?
C4 C5 Cl5 120.7(5) . . ?
C4 C5 C6 117.5(6) . . ?
F12 C12 C11 119.7(5) . . ?
F12 C12 C13 116.5(6) . . ?
C11 C12 C13 123.8(5) . . ?
C2 C3 Cl3 121.6(5) . . ?
C4 C3 Cl3 122.1(5) . . ?
C4 C3 C2 116.3(6) . . ?
N1 C21 H21A 108.3 . . ?
N1 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 N1 116.0(5) . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
N1 C41 H41A 108.3 . . ?
N1 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
C42 C41 N1 116.1(5) . . ?
C42 C41 H41A 108.3 . . ?
C42 C41 H41B 108.3 . . ?
N1 C51 H51A 108.4 . . ?
N1 C51 H51B 108.4 . . ?
H51A C51 H51B 107.5 . . ?
C52 C51 N1 115.5(4) . . ?
C52 C51 H51A 108.4 . . ?
C52 C51 H51B 108.4 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
C21 C22 C23 112.5(5) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C14 C13 Cl13 120.6(5) . . ?
C14 C13 C12 117.0(6) . . ?
C12 C13 Cl13 122.4(5) . . ?
F4 C4 C5 118.7(6) . . ?
F4 C4 C3 119.0(7) . . ?
C3 C4 C5 122.3(6) . . ?
N1 C31 H31A 108.4 . . ?
N1 C31 H31B 108.4 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 N1 115.5(5) . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C22 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 C22 114.5(6) . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H33A C33 H33B 107.7 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C34 C33 C32 113.5(6) . . ?
C41 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 C41 110.5(6) . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
H53A C53 H53B 107.7 . . ?
C52 C53 H53A 108.9 . . ?
C52 C53 H53B 108.9 . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
C54 C53 C52 113.4(7) . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
C53 C52 C51 111.5(6) . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C42 C43 H43A 109.0 . . ?
C42 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 C42 113.0(8) . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C31 C32 C33 111.8(6) . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 1.757
_oxdiff_exptl_absorpt_empirical_full_min 0.653
####################################################################### 
# 
# 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_Complex-1
_database_code_depnum_ccdc_archive 'CCDC 2221887'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2022-11-24 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_audit_creation_date             2022-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Au C12 Cl4 F6 I2, C16 H36 N'
_chemical_formula_sum            'C28 H36 Au Cl4 F6 I2 N'
_chemical_formula_weight         1093.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H36 Au Cl4 F6 I2 N'
_chemical_oxdiff_usercomment     'orange block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8115(7)
_cell_length_b                   13.1017(7)
_cell_length_c                   13.5212(9)
_cell_angle_alpha                61.966(6)
_cell_angle_beta                 67.199(6)
_cell_angle_gamma                77.309(4)
_cell_volume                     1844.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4480
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.5240
_cell_measurement_theta_min      3.6910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1036
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
18 5 5 0.1187
-18 -5 -5 0.0437
0 13 -6 0.2797
0 -13 6 0.2797
2 -14 -14 0.0524
-2 14 14 0.0204

_exptl_crystal_size_max          0.628
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.073
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
18.0000 5.0000 5.0000 -0.2132 -0.9365 0.3219
-18.0000 -5.0000 -5.0000 0.2132 0.9365 -0.3219
-0.0000 13.0000 -6.0000 0.0544 0.1587 1.0049
0.0000 -13.0000 6.0000 -0.0544 -0.1587 -1.0049
2.0000 -14.0000 -14.0000 0.8680 -0.4274 -0.1591
-2.0000 14.0000 14.0000 -0.8680 0.4274 0.1591

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12899
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.565
_diffrn_reflns_theta_min         3.527
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  57.00   1.00    8.24    --  -10.64  57.00  60.00   94
  2  ω    -81.00  14.00   1.00    8.24    --  -10.64 -57.00 -90.00   95
  3  ω     34.00 100.00   1.00    8.24    --   12.51-178.00 -90.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0051704000
_diffrn_orient_matrix_UB_12      -0.0164812000
_diffrn_orient_matrix_UB_13      -0.0447780000
_diffrn_orient_matrix_UB_21      -0.0581996000
_diffrn_orient_matrix_UB_22      0.0153657000
_diffrn_orient_matrix_UB_23      0.0068503000
_diffrn_orient_matrix_UB_31      0.0141666000
_diffrn_orient_matrix_UB_32      0.0571155000
_diffrn_orient_matrix_UB_33      -0.0437283000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5692
_reflns_number_total             8482
_reflns_odcompleteness_completeness 98.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.682
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         8482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0185P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H53A(0.75) H53B(0.75) H53C(0.25) H53D(0.25) C54(0.75) H54A(0.75)
 H54B(0.75) H54C(0.75) C54B(0.25) H54D(0.25) H54E(0.25) H54F(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C52(H52A,H52B), C31(H31A,H31B), C42(H42A,H42B), C32(H32A,
 H32B), C43(H43A,H43B), C21(H21A,H21B), C51(H51A,H51B), C23(H23A,H23B),
 C33(H33A,H33B), C53(H53A,H53B), C53(H53C,H53D), C22(H22A,H22B)
3.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C44(H44A,H44B,H44C), C34(H34A,H34B,H34C), C54(H54A,H54B,
 H54C), C54B(H54D,H54E,H54F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.19524(2) 0.31739(2) 0.24028(2) 0.04231(8) Uani 1 1 d . . . . .
I2 I 0.04988(3) 0.16217(3) 0.40651(4) 0.05789(13) Uani 1 1 d . . . . .
I1 I 0.35038(4) 0.46267(3) 0.07921(4) 0.06496(14) Uani 1 1 d . . . . .
Cl15 Cl 0.37889(16) 0.21700(17) 0.60118(19) 0.0843(6) Uani 1 1 d . . . . .
Cl5 Cl -0.02397(17) 0.35343(18) -0.0765(2) 0.0935(6) Uani 1 1 d . . . . .
Cl13 Cl 0.12272(18) 0.60924(16) 0.4725(2) 0.1026(8) Uani 1 1 d . . . . .
Cl3 Cl 0.3737(2) 0.10951(17) -0.0815(2) 0.1032(7) Uani 1 1 d . . . . .
F16 F 0.3332(3) 0.1892(3) 0.4204(3) 0.0649(10) Uani 1 1 d . . . . .
F12 F 0.1055(3) 0.5283(3) 0.3111(4) 0.0789(12) Uani 1 1 d . . . . .
F6 F 0.0061(3) 0.3826(3) 0.1126(4) 0.0714(11) Uani 1 1 d . . . . .
C11 C 0.2151(4) 0.3560(4) 0.3627(5) 0.0443(14) Uani 1 1 d . . . . .
F2 F 0.3544(3) 0.1748(3) 0.1024(4) 0.0720(11) Uani 1 1 d . . . . .
C1 C 0.1812(5) 0.2808(4) 0.1127(6) 0.0471(14) Uani 1 1 d . . . . .
F4 F 0.1706(4) 0.2116(4) -0.1516(4) 0.1003(15) Uani 1 1 d . . . . .
F14 F 0.2619(4) 0.4335(4) 0.6057(4) 0.0954(14) Uani 1 1 d . . . . .
C12 C 0.1675(5) 0.4542(5) 0.3787(6) 0.0516(15) Uani 1 1 d . . . . .
C2 C 0.2639(5) 0.2168(5) 0.0641(6) 0.0553(16) Uani 1 1 d . . . . .
C4 C 0.1760(7) 0.2342(6) -0.0669(7) 0.069(2) Uani 1 1 d . . . . .
C6 C 0.0945(5) 0.3211(5) 0.0668(6) 0.0538(16) Uani 1 1 d . . . . .
C13 C 0.1820(5) 0.4836(5) 0.4586(7) 0.0617(19) Uani 1 1 d . . . . .
C5 C 0.0871(5) 0.2999(5) -0.0217(6) 0.0585(17) Uani 1 1 d . . . . .
C3 C 0.2644(6) 0.1911(5) -0.0243(6) 0.0584(17) Uani 1 1 d . . . . .
C15 C 0.2966(5) 0.3076(5) 0.5162(6) 0.0528(15) Uani 1 1 d . . . . .
C41 C 0.6648(5) 0.1135(5) 0.4259(6) 0.0585(17) Uani 1 1 d . . . . .
H41A H 0.5845 0.1356 0.4459 0.070 Uiso 1 1 calc R . . . .
H41B H 0.6718 0.0307 0.4492 0.070 Uiso 1 1 calc R . . . .
C14 C 0.2462(5) 0.4085(6) 0.5270(7) 0.0629(18) Uani 1 1 d . . . . .
C16 C 0.2798(4) 0.2862(5) 0.4331(6) 0.0460(14) Uani 1 1 d . . . . .
C52 C 0.8579(5) 0.0010(6) 0.2854(7) 0.074(2) Uani 1 1 d . . . . .
H52A H 0.8105 -0.0205 0.2576 0.089 Uiso 1 1 calc R . . . .
H52B H 0.8367 -0.0432 0.3708 0.089 Uiso 1 1 calc R . . . .
C31 C 0.6478(5) 0.1520(5) 0.2375(6) 0.0558(17) Uani 1 1 d . . . . .
H31A H 0.6363 0.0696 0.2752 0.067 Uiso 1 1 calc R . . . .
H31B H 0.5740 0.1910 0.2557 0.067 Uiso 1 1 calc R . . . .
N1 N 0.7191(4) 0.1743(4) 0.2923(5) 0.0531(13) Uani 1 1 d . . . . .
C42 C 0.7118(6) 0.1369(6) 0.4984(6) 0.0679(18) Uani 1 1 d . . . . .
H42A H 0.7008 0.2188 0.4796 0.081 Uiso 1 1 calc R . . . .
H42B H 0.7928 0.1183 0.4767 0.081 Uiso 1 1 calc R . . . .
C32 C 0.6958(6) 0.1904(6) 0.1060(7) 0.0677(19) Uani 1 1 d . . . . .
H32A H 0.7623 0.1416 0.0878 0.081 Uiso 1 1 calc R . . . .
H32B H 0.7194 0.2693 0.0679 0.081 Uiso 1 1 calc R . . . .
C43 C 0.6577(6) 0.0684(6) 0.6304(7) 0.070(2) Uani 1 1 d . . . . .
H43A H 0.5762 0.0828 0.6510 0.084 Uiso 1 1 calc R . . . .
H43B H 0.6733 -0.0135 0.6497 0.084 Uiso 1 1 calc R . . . .
C21 C 0.7234(5) 0.3045(4) 0.2496(6) 0.0602(18) Uani 1 1 d . . . . .
H21A H 0.7733 0.3165 0.2814 0.072 Uiso 1 1 calc R . . . .
H21B H 0.7569 0.3395 0.1638 0.072 Uiso 1 1 calc R . . . .
C51 C 0.8405(5) 0.1292(5) 0.2543(6) 0.0644(18) Uani 1 1 d . . . . .
H51A H 0.8731 0.1714 0.1689 0.077 Uiso 1 1 calc R . . . .
H51B H 0.8828 0.1469 0.2899 0.077 Uiso 1 1 calc R . . . .
C23 C 0.6287(7) 0.4921(6) 0.2500(8) 0.086(2) Uani 1 1 d . . . . .
H23A H 0.6795 0.4921 0.2878 0.103 Uiso 1 1 calc R . . . .
H23B H 0.6652 0.5314 0.1648 0.103 Uiso 1 1 calc R . . . .
C33 C 0.6106(6) 0.1846(6) 0.0567(8) 0.080(2) Uani 1 1 d . . . . .
H33A H 0.5835 0.1067 0.0992 0.096 Uiso 1 1 calc R . . . .
H33B H 0.5462 0.2367 0.0717 0.096 Uiso 1 1 calc R . . . .
C24 C 0.5227(7) 0.5583(6) 0.2849(10) 0.127(4) Uani 1 1 d . . . . .
H24A H 0.4743 0.5643 0.2430 0.190 Uiso 1 1 calc GR . . . .
H24B H 0.5404 0.6344 0.2656 0.190 Uiso 1 1 calc GR . . . .
H24C H 0.4848 0.5190 0.3688 0.190 Uiso 1 1 calc GR . . . .
C53 C 0.9822(6) -0.0256(8) 0.2269(10) 0.101(3) Uani 1 1 d . . . . .
H53A H 1.0024 0.0189 0.1416 0.121 Uiso 0.75 1 calc R . P A 1
H53B H 1.0289 -0.0018 0.2537 0.121 Uiso 0.75 1 calc R . P A 1
H53C H 1.0274 0.0296 0.2197 0.121 Uiso 0.25 1 calc R . P B 2
H53D H 1.0038 -0.1019 0.2791 0.121 Uiso 0.25 1 calc R . P B 2
C44 C 0.6983(8) 0.0970(7) 0.7041(8) 0.105(3) Uani 1 1 d . . . . .
H44A H 0.7781 0.0779 0.6884 0.158 Uiso 1 1 calc GR . . . .
H44B H 0.6583 0.0534 0.7866 0.158 Uiso 1 1 calc GR . . . .
H44C H 0.6846 0.1782 0.6843 0.158 Uiso 1 1 calc GR . . . .
C22 C 0.6117(6) 0.3671(5) 0.2826(7) 0.072(2) Uani 1 1 d . . . . .
H22A H 0.5728 0.3277 0.3673 0.087 Uiso 1 1 calc R . . . .
H22B H 0.5647 0.3661 0.2416 0.087 Uiso 1 1 calc R . . . .
C34 C 0.6554(8) 0.2150(7) -0.0724(9) 0.106(3) Uani 1 1 d . . . . .
H34A H 0.6908 0.2879 -0.1148 0.159 Uiso 1 1 calc GR . . . .
H34B H 0.5942 0.2206 -0.0993 0.159 Uiso 1 1 calc GR . . . .
H34C H 0.7101 0.1561 -0.0867 0.159 Uiso 1 1 calc GR . . . .
C54 C 1.0058(9) -0.1477(10) 0.2543(13) 0.114(5) Uani 0.75 1 d . . P C 1
H54A H 0.9713 -0.1929 0.3379 0.171 Uiso 0.75 1 calc GR . P C 1
H54B H 1.0863 -0.1639 0.2324 0.171 Uiso 0.75 1 calc GR . P C 1
H54C H 0.9756 -0.1671 0.2108 0.171 Uiso 0.75 1 calc GR . P C 1
C54B C 1.010(2) -0.022(3) 0.112(4) 0.101(13) Uani 0.25 1 d . . P C 2
H54D H 0.9515 -0.0564 0.1111 0.151 Uiso 0.25 1 calc GR . P C 2
H54E H 1.0808 -0.0649 0.0941 0.151 Uiso 0.25 1 calc GR . P C 2
H54F H 1.0172 0.0566 0.0528 0.151 Uiso 0.25 1 calc GR . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I2 2.6036(5) . ?
Au1 I1 2.5938(5) . ?
Au1 C11 2.057(6) . ?
Au1 C1 2.073(6) . ?
Cl15 C15 1.717(6) . ?
Cl5 C5 1.720(7) . ?
Cl13 C13 1.719(5) . ?
Cl3 C3 1.726(6) . ?
F16 C16 1.359(6) . ?
F12 C12 1.341(7) . ?
F6 C6 1.356(7) . ?
C11 C12 1.374(7) . ?
C11 C16 1.374(8) . ?
F2 C2 1.352(7) . ?
C1 C2 1.358(8) . ?
C1 C6 1.366(8) . ?
F4 C4 1.340(7) . ?
F14 C14 1.343(7) . ?
C12 C13 1.389(9) . ?
C2 C3 1.384(9) . ?
C4 C5 1.391(9) . ?
C4 C3 1.361(9) . ?
C6 C5 1.389(9) . ?
C13 C14 1.370(9) . ?
C15 C14 1.386(8) . ?
C15 C16 1.377(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 N1 1.517(8) . ?
C41 C42 1.496(9) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C51 1.514(8) . ?
C52 C53 1.524(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 N1 1.521(7) . ?
C31 C32 1.497(9) . ?
N1 C21 1.529(6) . ?
N1 C51 1.515(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.510(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.514(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.498(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.501(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.479(10) . ?
C23 C22 1.525(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.486(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C53 H53D 0.9700 . ?
C53 C54 1.451(12) . ?
C53 C54B 1.44(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54B H54D 0.9600 . ?
C54B H54E 0.9600 . ?
C54B H54F 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
I1 Au1 I2 176.277(17) . . ?
C11 Au1 I2 91.32(15) . . ?
C11 Au1 I1 87.70(15) . . ?
C11 Au1 C1 177.8(2) . . ?
C1 Au1 I2 90.64(14) . . ?
C1 Au1 I1 90.28(15) . . ?
C12 C11 Au1 123.0(4) . . ?
C16 C11 Au1 122.2(4) . . ?
C16 C11 C12 114.8(5) . . ?
C2 C1 Au1 120.6(5) . . ?
C2 C1 C6 114.7(6) . . ?
C6 C1 Au1 124.6(4) . . ?
F12 C12 C11 118.4(6) . . ?
F12 C12 C13 117.4(5) . . ?
C11 C12 C13 124.1(6) . . ?
F2 C2 C1 119.0(6) . . ?
F2 C2 C3 116.0(6) . . ?
C1 C2 C3 124.9(6) . . ?
F4 C4 C5 118.0(7) . . ?
F4 C4 C3 120.6(7) . . ?
C3 C4 C5 121.3(6) . . ?
F6 C6 C1 119.0(6) . . ?
F6 C6 C5 116.3(6) . . ?
C1 C6 C5 124.7(6) . . ?
C12 C13 Cl13 122.0(6) . . ?
C14 C13 Cl13 120.4(5) . . ?
C14 C13 C12 117.6(5) . . ?
C4 C5 Cl5 120.6(6) . . ?
C6 C5 Cl5 122.7(6) . . ?
C6 C5 C4 116.7(6) . . ?
C2 C3 Cl3 121.8(6) . . ?
C4 C3 Cl3 120.6(6) . . ?
C4 C3 C2 117.6(6) . . ?
C14 C15 Cl15 120.4(5) . . ?
C16 C15 Cl15 122.6(5) . . ?
C16 C15 C14 117.0(6) . . ?
H41A C41 H41B 107.4 . . ?
N1 C41 H41A 108.2 . . ?
N1 C41 H41B 108.2 . . ?
C42 C41 H41A 108.2 . . ?
C42 C41 H41B 108.2 . . ?
C42 C41 N1 116.3(5) . . ?
F14 C14 C13 119.5(6) . . ?
F14 C14 C15 118.9(7) . . ?
C13 C14 C15 121.6(6) . . ?
F16 C16 C11 118.8(5) . . ?
F16 C16 C15 116.3(5) . . ?
C11 C16 C15 124.9(5) . . ?
H52A C52 H52B 108.3 . . ?
C51 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
C51 C52 C53 108.9(6) . . ?
C53 C52 H52A 109.9 . . ?
C53 C52 H52B 109.9 . . ?
H31A C31 H31B 107.4 . . ?
N1 C31 H31A 108.3 . . ?
N1 C31 H31B 108.3 . . ?
C32 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
C32 C31 N1 115.7(5) . . ?
C41 N1 C31 107.0(4) . . ?
C41 N1 C21 111.5(5) . . ?
C31 N1 C21 109.9(4) . . ?
C51 N1 C41 110.5(5) . . ?
C51 N1 C31 111.3(5) . . ?
C51 N1 C21 106.6(4) . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C41 C42 C43 113.1(6) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
C31 C32 C33 111.8(6) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C42 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C44 C43 C42 113.6(6) . . ?
C44 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
N1 C21 H21A 108.3 . . ?
N1 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 N1 115.9(5) . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C52 C51 N1 116.3(5) . . ?
C52 C51 H51A 108.2 . . ?
C52 C51 H51B 108.2 . . ?
N1 C51 H51A 108.2 . . ?
N1 C51 H51B 108.2 . . ?
H51A C51 H51B 107.4 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C24 C23 C22 114.2(6) . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 C32 114.4(7) . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C52 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
C52 C53 H53C 108.4 . . ?
C52 C53 H53D 108.4 . . ?
H53A C53 H53B 107.9 . . ?
H53C C53 H53D 107.5 . . ?
C54 C53 C52 112.1(8) . . ?
C54 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C54B C53 C52 115.5(15) . . ?
C54B C53 H53C 108.4 . . ?
C54B C53 H53D 108.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C21 C22 C23 110.9(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C54B H54D 109.5 . . ?
C53 C54B H54E 109.5 . . ?
C53 C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 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 1.508
_oxdiff_exptl_absorpt_empirical_full_min 0.630
####################################################################### 
# 
# 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_Complex-5
_database_code_depnum_ccdc_archive 'CCDC 2221889'
loop_
_audit_author_name
_audit_author_address
'Marconi N. Penas-Defrutos'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2022-11-24 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_audit_creation_date             2022-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Au I2, C16 H36 N'
_chemical_formula_sum            'C16 H36 Au I2 N'
_chemical_formula_weight         693.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H36 Au Cl6 F9 I N'
_chemical_oxdiff_usercomment     colourless
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4636(6)
_cell_length_b                   15.8178(9)
_cell_length_c                   15.9489(11)
_cell_angle_alpha                94.940(5)
_cell_angle_beta                 96.324(6)
_cell_angle_gamma                105.988(5)
_cell_volume                     2264.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2818
_cell_measurement_temperature    294
_cell_measurement_theta_max      22.6400
_cell_measurement_theta_min      3.9420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.220
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 -19 -1 0.0315
-10 19 1 0.0315
-3 0 22 0.0992
3 0 -22 0.1358
0 21 0 0.0177
0 -21 0 0.0257
13 -4 -1 0.0228
-13 5 0 0.0414

_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.043
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.0000 -19.0000 -1.0000 0.1242 0.6285 0.7773
-10.0000 19.0000 1.0000 -0.1242 -0.6285 -0.7773
-3.0000 -0.0000 22.0000 -0.1681 -0.8397 0.4906
3.0000 0.0000 -22.0000 0.1681 0.8397 -0.4906
0.0000 21.0000 0.0000 -0.7911 -0.2230 -0.5463
-0.0000 -21.0000 -0.0000 0.7911 0.2230 0.5463
13.0000 -4.0000 -1.0000 -0.6231 0.5874 0.4799
-13.0000 5.0000 0.0000 0.6013 -0.5652 -0.5325

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.806
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15897
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.733
_diffrn_reflns_theta_min         3.408
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.806
_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  54.00   1.00   70.00    --  -10.80  57.00 -90.00   90
  2  ω    -84.00  15.00   1.00   70.00    --  -10.80 -57.00 120.00   99
  3  ω     35.00 101.00   1.00   70.00    --   12.36 178.00 120.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0607447000
_diffrn_orient_matrix_UB_12      -0.0376718000
_diffrn_orient_matrix_UB_13      -0.0159223000
_diffrn_orient_matrix_UB_21      0.0393925000
_diffrn_orient_matrix_UB_22      -0.0106196000
_diffrn_orient_matrix_UB_23      -0.0327962000
_diffrn_orient_matrix_UB_31      0.0309542000
_diffrn_orient_matrix_UB_32      -0.0260144000
_diffrn_orient_matrix_UB_33      0.0265189000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4538
_reflns_number_total             10382
_reflns_odcompleteness_completeness 98.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.696
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         10382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.1193
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C41B(H41A,H41B), C21A(H21C,H21D), C21B(H21A,H21B), C52B(H52A,H52B), C31B(H31A,
 H31B), C51A(H51C,H51D), C41A(H41C,H41D), C32A(H32C,H32D), C32B(H32A,H32B),
 C22B(H22A,H22B), C22A(H22C,H22D), C33A(H33C,H33D), C23B(H23A,H23B), C42A(H42C,
 H42D), C43B(H43A,H43B), C53A(H53C,H53D), C31A(H31C,H31D), C52A(H52C,H52D),
 C42B(H42A,H42B), C53B(H53A,H53B), C43A(H43C,H43D), C51B(H51A,H51B), C33B(H33A,
 H33B), C23A(H23C,H23D)
2.b Idealised Me refined as rotating group:
 C34A(H34D,H34E,H34F), C34B(H34A,H34B,H34C), C54A(H54D,H54E,H54F), C24B(H24A,
 H24B,H24C), C54B(H54A,H54B,H54C), C44A(H44D,H44E,H44F), C44B(H44A,H44B,H44C),
 C24A(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1A Au 0.23772(6) 0.49606(2) 0.24696(3) 0.07321(17) Uani 1 1 d . . . . .
Au1B Au 0.54031(6) -0.00274(2) 0.25438(3) 0.08430(19) Uani 1 1 d . . . . .
I2A I 0.50833(10) 0.50172(4) 0.24649(6) 0.0907(3) Uani 1 1 d . . . . .
I1A I -0.03210(10) 0.48968(5) 0.25050(6) 0.0917(3) Uani 1 1 d . . . . .
I2B I 0.79455(11) -0.00918(5) 0.31741(6) 0.1020(3) Uani 1 1 d . . . . .
I1B I 0.28787(13) 0.00382(5) 0.18877(6) 0.1111(4) Uani 1 1 d . . . . .
N1B N -0.5749(9) -0.2678(4) 0.0195(5) 0.052(2) Uani 1 1 d . . . . .
N1A N 0.1900(9) 0.2673(4) 0.4634(5) 0.052(2) Uani 1 1 d . . . . .
C41B C -0.6563(11) -0.2480(6) -0.0598(7) 0.056(3) Uani 1 1 d . . . . .
H41A H -0.6601 -0.1873 -0.0510 0.067 Uiso 1 1 calc R . . . .
H41B H -0.7576 -0.2862 -0.0682 0.067 Uiso 1 1 calc R . . . .
C21A C 0.0849(11) 0.2470(5) 0.5299(7) 0.059(3) Uani 1 1 d . . . . .
H21C H 0.0184 0.2838 0.5250 0.071 Uiso 1 1 calc R . . . .
H21D H 0.0250 0.1857 0.5171 0.071 Uiso 1 1 calc R . . . .
C21B C -0.6546(12) -0.2457(6) 0.0936(7) 0.062(3) Uani 1 1 d . . . . .
H21A H -0.6595 -0.1853 0.0930 0.074 Uiso 1 1 calc R . . . .
H21B H -0.7557 -0.2842 0.0840 0.074 Uiso 1 1 calc R . . . .
C52B C -0.3785(12) -0.1160(5) 0.0409(7) 0.068(3) Uani 1 1 d . . . . .
H52A H -0.4186 -0.0990 -0.0116 0.082 Uiso 1 1 calc R . . . .
H52B H -0.4253 -0.0954 0.0865 0.082 Uiso 1 1 calc R . . . .
C31B C -0.5794(10) -0.3656(5) 0.0118(6) 0.053(3) Uani 1 1 d . . . . .
H31A H -0.5362 -0.3787 -0.0384 0.064 Uiso 1 1 calc R . . . .
H31B H -0.5174 -0.3749 0.0607 0.064 Uiso 1 1 calc R . . . .
C51A C 0.2838(10) 0.3645(5) 0.4789(6) 0.053(3) Uani 1 1 d . . . . .
H51C H 0.3514 0.3731 0.5313 0.064 Uiso 1 1 calc R . . . .
H51D H 0.3434 0.3760 0.4332 0.064 Uiso 1 1 calc R . . . .
C41A C 0.0967(11) 0.2489(5) 0.3769(6) 0.055(3) Uani 1 1 d . . . . .
H41C H 0.0262 0.1906 0.3725 0.066 Uiso 1 1 calc R . . . .
H41D H 0.0399 0.2914 0.3739 0.066 Uiso 1 1 calc R . . . .
C32A C 0.2237(11) 0.1120(5) 0.4481(7) 0.067(3) Uani 1 1 d . . . . .
H32C H 0.1544 0.0923 0.4878 0.080 Uiso 1 1 calc R . . . .
H32D H 0.1692 0.0985 0.3911 0.080 Uiso 1 1 calc R . . . .
C32B C -0.7321(11) -0.4307(5) 0.0059(6) 0.059(3) Uani 1 1 d . . . . .
H32A H -0.7978 -0.4192 -0.0400 0.071 Uiso 1 1 calc R . . . .
H32B H -0.7723 -0.4229 0.0584 0.071 Uiso 1 1 calc R . . . .
C22B C -0.5835(12) -0.2547(6) 0.1809(7) 0.065(3) Uani 1 1 d . . . . .
H22A H -0.4909 -0.2078 0.1966 0.078 Uiso 1 1 calc R . . . .
H22B H -0.5613 -0.3110 0.1797 0.078 Uiso 1 1 calc R . . . .
C22A C 0.1601(12) 0.2615(6) 0.6207(7) 0.065(3) Uani 1 1 d . . . . .
H22C H 0.2206 0.2215 0.6278 0.078 Uiso 1 1 calc R . . . .
H22D H 0.2247 0.3217 0.6336 0.078 Uiso 1 1 calc R . . . .
C33A C 0.3442(12) 0.0640(6) 0.4551(8) 0.077(3) Uani 1 1 d . . . . .
H33C H 0.4122 0.0834 0.4147 0.093 Uiso 1 1 calc R . . . .
H33D H 0.4002 0.0792 0.5117 0.093 Uiso 1 1 calc R . . . .
C23B C -0.6869(12) -0.2491(5) 0.2466(7) 0.064(3) Uani 1 1 d . . . . .
H23A H -0.7174 -0.1956 0.2435 0.076 Uiso 1 1 calc R . . . .
H23B H -0.7752 -0.2994 0.2340 0.076 Uiso 1 1 calc R . . . .
C34A C 0.2760(15) -0.0364(6) 0.4375(8) 0.100(4) Uani 1 1 d . . . . .
H34D H 0.2119 -0.0509 0.3841 0.150 Uiso 1 1 calc GR . . . .
H34E H 0.2196 -0.0567 0.4821 0.150 Uiso 1 1 calc GR . . . .
H34F H 0.3536 -0.0645 0.4353 0.150 Uiso 1 1 calc GR . . . .
C42A C 0.1792(12) 0.2525(6) 0.3006(7) 0.061(3) Uani 1 1 d . . . . .
H42C H 0.2517 0.3101 0.3045 0.073 Uiso 1 1 calc R . . . .
H42D H 0.2320 0.2079 0.3006 0.073 Uiso 1 1 calc R . . . .
C43B C -0.6756(12) -0.2376(6) -0.2160(7) 0.067(3) Uani 1 1 d . . . . .
H43A H -0.6785 -0.1769 -0.2044 0.080 Uiso 1 1 calc R . . . .
H43B H -0.7769 -0.2757 -0.2230 0.080 Uiso 1 1 calc R . . . .
C34B C -0.8741(12) -0.5950(6) -0.0167(7) 0.077(3) Uani 1 1 d . . . . .
H34A H -0.9446 -0.5811 -0.0572 0.115 Uiso 1 1 calc GR . . . .
H34B H -0.9080 -0.5955 0.0379 0.115 Uiso 1 1 calc GR . . . .
H34C H -0.8639 -0.6523 -0.0349 0.115 Uiso 1 1 calc GR . . . .
C53A C 0.3022(11) 0.5252(5) 0.4962(7) 0.065(3) Uani 1 1 d . . . . .
H53C H 0.3733 0.5330 0.5469 0.078 Uiso 1 1 calc R . . . .
H53D H 0.3571 0.5329 0.4481 0.078 Uiso 1 1 calc R . . . .
C31A C 0.2975(10) 0.2121(5) 0.4683(7) 0.059(3) Uani 1 1 d . . . . .
H31C H 0.3529 0.2242 0.5250 0.070 Uiso 1 1 calc R . . . .
H31D H 0.3678 0.2304 0.4288 0.070 Uiso 1 1 calc R . . . .
C52A C 0.1993(11) 0.4318(5) 0.4849(7) 0.063(3) Uani 1 1 d . . . . .
H52C H 0.1438 0.4235 0.5327 0.075 Uiso 1 1 calc R . . . .
H52D H 0.1289 0.4230 0.4336 0.075 Uiso 1 1 calc R . . . .
C54A C 0.2244(13) 0.5960(6) 0.5034(8) 0.084(4) Uani 1 1 d . . . . .
H54D H 0.1642 0.5943 0.4504 0.126 Uiso 1 1 calc GR . . . .
H54E H 0.2968 0.6530 0.5169 0.126 Uiso 1 1 calc GR . . . .
H54F H 0.1626 0.5860 0.5476 0.126 Uiso 1 1 calc GR . . . .
C42B C -0.5878(13) -0.2603(6) -0.1411(7) 0.069(3) Uani 1 1 d . . . . .
H42A H -0.4863 -0.2225 -0.1337 0.083 Uiso 1 1 calc R . . . .
H42B H -0.5861 -0.3213 -0.1517 0.083 Uiso 1 1 calc R . . . .
C53B C -0.2140(13) -0.0724(6) 0.0582(8) 0.085(4) Uani 1 1 d . . . . .
H53A H -0.1680 -0.0925 0.0119 0.102 Uiso 1 1 calc R . . . .
H53B H -0.1740 -0.0910 0.1098 0.102 Uiso 1 1 calc R . . . .
C43A C 0.0755(12) 0.2368(6) 0.2193(7) 0.069(3) Uani 1 1 d . . . . .
H43C H 0.0244 0.2822 0.2191 0.083 Uiso 1 1 calc R . . . .
H43D H 0.0014 0.1800 0.2165 0.083 Uiso 1 1 calc R . . . .
C51B C -0.4142(11) -0.2151(5) 0.0337(7) 0.058(3) Uani 1 1 d . . . . .
H51A H -0.3677 -0.2343 -0.0127 0.070 Uiso 1 1 calc R . . . .
H51B H -0.3681 -0.2304 0.0854 0.070 Uiso 1 1 calc R . . . .
C33B C -0.7249(11) -0.5257(5) -0.0102(7) 0.060(3) Uani 1 1 d . . . . .
H33A H -0.6836 -0.5326 -0.0625 0.071 Uiso 1 1 calc R . . . .
H33B H -0.6578 -0.5362 0.0356 0.071 Uiso 1 1 calc R . . . .
C24B C -0.6128(14) -0.2485(7) 0.3345(8) 0.086(4) Uani 1 1 d . . . . .
H24A H -0.5869 -0.3027 0.3385 0.129 Uiso 1 1 calc GR . . . .
H24B H -0.6793 -0.2430 0.3746 0.129 Uiso 1 1 calc GR . . . .
H24C H -0.5246 -0.1992 0.3468 0.129 Uiso 1 1 calc GR . . . .
C54B C -0.1737(15) 0.0277(6) 0.0679(8) 0.113(5) Uani 1 1 d . . . . .
H54A H -0.1929 0.0472 0.0135 0.170 Uiso 1 1 calc GR . . . .
H54B H -0.0703 0.0520 0.0898 0.170 Uiso 1 1 calc GR . . . .
H54C H -0.2323 0.0475 0.1064 0.170 Uiso 1 1 calc GR . . . .
C44A C 0.1533(13) 0.2376(6) 0.1413(7) 0.077(4) Uani 1 1 d . . . . .
H44D H 0.0814 0.2259 0.0912 0.116 Uiso 1 1 calc GR . . . .
H44E H 0.2041 0.1927 0.1410 0.116 Uiso 1 1 calc GR . . . .
H44F H 0.2237 0.2946 0.1422 0.116 Uiso 1 1 calc GR . . . .
C44B C -0.6121(15) -0.2477(7) -0.2980(8) 0.093(4) Uani 1 1 d . . . . .
H44A H -0.6641 -0.2249 -0.3417 0.140 Uiso 1 1 calc GR . . . .
H44B H -0.6232 -0.3092 -0.3147 0.140 Uiso 1 1 calc GR . . . .
H44C H -0.5087 -0.2152 -0.2898 0.140 Uiso 1 1 calc GR . . . .
C23A C 0.0467(14) 0.2457(7) 0.6808(8) 0.083(4) Uani 1 1 d . . . . .
H23C H -0.0109 0.2875 0.6748 0.100 Uiso 1 1 calc R . . . .
H23D H -0.0207 0.1865 0.6656 0.100 Uiso 1 1 calc R . . . .
C24A C 0.1149(14) 0.2553(7) 0.7718(8) 0.096(4) Uani 1 1 d . . . . .
H24D H 0.1640 0.2103 0.7794 0.143 Uiso 1 1 calc GR . . . .
H24E H 0.0388 0.2491 0.8078 0.143 Uiso 1 1 calc GR . . . .
H24F H 0.1858 0.3127 0.7864 0.143 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 I2A 2.5386(10) . ?
Au1A I1A 2.5347(11) . ?
Au1B I2B 2.5357(12) . ?
Au1B I1B 2.5333(13) . ?
N1B C41B 1.510(12) . ?
N1B C21B 1.535(11) . ?
N1B C31B 1.530(9) . ?
N1B C51B 1.500(11) . ?
N1A C21A 1.526(11) . ?
N1A C51A 1.531(10) . ?
N1A C41A 1.514(12) . ?
N1A C31A 1.513(10) . ?
C41B H41A 0.9700 . ?
C41B H41B 0.9700 . ?
C41B C42B 1.532(13) . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C21A C22A 1.510(14) . ?
C21B H21A 0.9700 . ?
C21B H21B 0.9700 . ?
C21B C22B 1.515(14) . ?
C52B H52A 0.9700 . ?
C52B H52B 0.9700 . ?
C52B C53B 1.502(14) . ?
C52B C51B 1.502(11) . ?
C31B H31A 0.9700 . ?
C31B H31B 0.9700 . ?
C31B C32B 1.514(12) . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?
C51A C52A 1.500(11) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C41A C42A 1.514(13) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C32A C33A 1.534(12) . ?
C32A C31A 1.534(11) . ?
C32B H32A 0.9700 . ?
C32B H32B 0.9700 . ?
C32B C33B 1.523(10) . ?
C22B H22A 0.9700 . ?
C22B H22B 0.9700 . ?
C22B C23B 1.524(13) . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?
C22A C23A 1.501(14) . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C33A C34A 1.528(12) . ?
C23B H23A 0.9700 . ?
C23B H23B 0.9700 . ?
C23B C24B 1.494(14) . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C42A H42C 0.9700 . ?
C42A H42D 0.9700 . ?
C42A C43A 1.495(14) . ?
C43B H43A 0.9700 . ?
C43B H43B 0.9700 . ?
C43B C42B 1.505(14) . ?
C43B C44B 1.513(14) . ?
C34B H34A 0.9600 . ?
C34B H34B 0.9600 . ?
C34B H34C 0.9600 . ?
C34B C33B 1.518(12) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C53A C52A 1.512(11) . ?
C53A C54A 1.503(12) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?
C42B H42A 0.9700 . ?
C42B H42B 0.9700 . ?
C53B H53A 0.9700 . ?
C53B H53B 0.9700 . ?
C53B C54B 1.514(12) . ?
C43A H43C 0.9700 . ?
C43A H43D 0.9700 . ?
C43A C44A 1.513(13) . ?
C51B H51A 0.9700 . ?
C51B H51B 0.9700 . ?
C33B H33A 0.9700 . ?
C33B H33B 0.9700 . ?
C24B H24A 0.9600 . ?
C24B H24B 0.9600 . ?
C24B H24C 0.9600 . ?
C54B H54A 0.9600 . ?
C54B H54B 0.9600 . ?
C54B H54C 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
C44B H44A 0.9600 . ?
C44B H44B 0.9600 . ?
C44B H44C 0.9600 . ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C23A C24A 1.499(15) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 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
I1A Au1A I2A 178.84(3) . . ?
I1B Au1B I2B 178.96(4) . . ?
C41B N1B C21B 106.7(7) . . ?
C41B N1B C31B 110.3(7) . . ?
C31B N1B C21B 110.3(6) . . ?
C51B N1B C41B 111.6(7) . . ?
C51B N1B C21B 111.2(7) . . ?
C51B N1B C31B 106.8(7) . . ?
C21A N1A C51A 110.7(7) . . ?
C41A N1A C21A 107.9(8) . . ?
C41A N1A C51A 109.6(6) . . ?
C31A N1A C21A 111.0(7) . . ?
C31A N1A C51A 106.7(7) . . ?
C31A N1A C41A 111.0(7) . . ?
N1B C41B H41A 108.5 . . ?
N1B C41B H41B 108.5 . . ?
N1B C41B C42B 115.0(8) . . ?
H41A C41B H41B 107.5 . . ?
C42B C41B H41A 108.5 . . ?
C42B C41B H41B 108.5 . . ?
N1A C21A H21C 108.5 . . ?
N1A C21A H21D 108.5 . . ?
H21C C21A H21D 107.5 . . ?
C22A C21A N1A 115.0(8) . . ?
C22A C21A H21C 108.5 . . ?
C22A C21A H21D 108.5 . . ?
N1B C21B H21A 108.5 . . ?
N1B C21B H21B 108.5 . . ?
H21A C21B H21B 107.5 . . ?
C22B C21B N1B 115.3(8) . . ?
C22B C21B H21A 108.5 . . ?
C22B C21B H21B 108.5 . . ?
H52A C52B H52B 108.0 . . ?
C53B C52B H52A 109.3 . . ?
C53B C52B H52B 109.3 . . ?
C53B C52B C51B 111.5(9) . . ?
C51B C52B H52A 109.3 . . ?
C51B C52B H52B 109.3 . . ?
N1B C31B H31A 108.4 . . ?
N1B C31B H31B 108.4 . . ?
H31A C31B H31B 107.5 . . ?
C32B C31B N1B 115.5(7) . . ?
C32B C31B H31A 108.4 . . ?
C32B C31B H31B 108.4 . . ?
N1A C51A H51C 108.3 . . ?
N1A C51A H51D 108.3 . . ?
H51C C51A H51D 107.4 . . ?
C52A C51A N1A 115.9(7) . . ?
C52A C51A H51C 108.3 . . ?
C52A C51A H51D 108.3 . . ?
N1A C41A H41C 108.1 . . ?
N1A C41A H41D 108.1 . . ?
H41C C41A H41D 107.3 . . ?
C42A C41A N1A 116.6(9) . . ?
C42A C41A H41C 108.1 . . ?
C42A C41A H41D 108.1 . . ?
H32C C32A H32D 108.3 . . ?
C33A C32A H32C 109.9 . . ?
C33A C32A H32D 109.9 . . ?
C33A C32A C31A 109.0(8) . . ?
C31A C32A H32C 109.9 . . ?
C31A C32A H32D 109.9 . . ?
C31B C32B H32A 109.5 . . ?
C31B C32B H32B 109.5 . . ?
C31B C32B C33B 110.8(7) . . ?
H32A C32B H32B 108.1 . . ?
C33B C32B H32A 109.5 . . ?
C33B C32B H32B 109.5 . . ?
C21B C22B H22A 109.5 . . ?
C21B C22B H22B 109.5 . . ?
C21B C22B C23B 110.5(9) . . ?
H22A C22B H22B 108.1 . . ?
C23B C22B H22A 109.5 . . ?
C23B C22B H22B 109.5 . . ?
C21A C22A H22C 109.6 . . ?
C21A C22A H22D 109.6 . . ?
H22C C22A H22D 108.1 . . ?
C23A C22A C21A 110.5(10) . . ?
C23A C22A H22C 109.6 . . ?
C23A C22A H22D 109.6 . . ?
C32A C33A H33C 109.4 . . ?
C32A C33A H33D 109.4 . . ?
H33C C33A H33D 108.0 . . ?
C34A C33A C32A 111.1(9) . . ?
C34A C33A H33C 109.4 . . ?
C34A C33A H33D 109.4 . . ?
C22B C23B H23A 109.4 . . ?
C22B C23B H23B 109.4 . . ?
H23A C23B H23B 108.0 . . ?
C24B C23B C22B 111.3(10) . . ?
C24B C23B H23A 109.4 . . ?
C24B C23B H23B 109.4 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C41A C42A H42C 109.3 . . ?
C41A C42A H42D 109.3 . . ?
H42C C42A H42D 108.0 . . ?
C43A C42A C41A 111.4(9) . . ?
C43A C42A H42C 109.3 . . ?
C43A C42A H42D 109.3 . . ?
H43A C43B H43B 107.8 . . ?
C42B C43B H43A 109.0 . . ?
C42B C43B H43B 109.0 . . ?
C42B C43B C44B 113.1(9) . . ?
C44B C43B H43A 109.0 . . ?
C44B C43B H43B 109.0 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
C33B C34B H34A 109.5 . . ?
C33B C34B H34B 109.5 . . ?
C33B C34B H34C 109.5 . . ?
H53C C53A H53D 107.6 . . ?
C52A C53A H53C 108.7 . . ?
C52A C53A H53D 108.7 . . ?
C54A C53A H53C 108.7 . . ?
C54A C53A H53D 108.7 . . ?
C54A C53A C52A 114.1(9) . . ?
N1A C31A C32A 114.2(8) . . ?
N1A C31A H31C 108.7 . . ?
N1A C31A H31D 108.7 . . ?
C32A C31A H31C 108.7 . . ?
C32A C31A H31D 108.7 . . ?
H31C C31A H31D 107.6 . . ?
C51A C52A C53A 111.4(8) . . ?
C51A C52A H52C 109.3 . . ?
C51A C52A H52D 109.3 . . ?
C53A C52A H52C 109.3 . . ?
C53A C52A H52D 109.3 . . ?
H52C C52A H52D 108.0 . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C41B C42B H42A 109.5 . . ?
C41B C42B H42B 109.5 . . ?
C43B C42B C41B 110.8(8) . . ?
C43B C42B H42A 109.5 . . ?
C43B C42B H42B 109.5 . . ?
H42A C42B H42B 108.1 . . ?
C52B C53B H53A 109.0 . . ?
C52B C53B H53B 109.0 . . ?
C52B C53B C54B 113.1(10) . . ?
H53A C53B H53B 107.8 . . ?
C54B C53B H53A 109.0 . . ?
C54B C53B H53B 109.0 . . ?
C42A C43A H43C 109.0 . . ?
C42A C43A H43D 109.0 . . ?
C42A C43A C44A 113.1(10) . . ?
H43C C43A H43D 107.8 . . ?
C44A C43A H43C 109.0 . . ?
C44A C43A H43D 109.0 . . ?
N1B C51B C52B 117.6(8) . . ?
N1B C51B H51A 107.9 . . ?
N1B C51B H51B 107.9 . . ?
C52B C51B H51A 107.9 . . ?
C52B C51B H51B 107.9 . . ?
H51A C51B H51B 107.2 . . ?
C32B C33B H33A 108.8 . . ?
C32B C33B H33B 108.8 . . ?
C34B C33B C32B 113.9(8) . . ?
C34B C33B H33A 108.8 . . ?
C34B C33B H33B 108.8 . . ?
H33A C33B H33B 107.7 . . ?
C23B C24B H24A 109.5 . . ?
C23B C24B H24B 109.5 . . ?
C23B C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C53B C54B H54A 109.5 . . ?
C53B C54B H54B 109.5 . . ?
C53B C54B H54C 109.5 . . ?
H54A C54B H54B 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43B C44B H44A 109.5 . . ?
C43B C44B H44B 109.5 . . ?
C43B C44B H44C 109.5 . . ?
H44A C44B H44B 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C22A C23A H23C 109.0 . . ?
C22A C23A H23D 109.0 . . ?
H23C C23A H23D 107.8 . . ?
C24A C23A C22A 112.8(11) . . ?
C24A C23A H23C 109.0 . . ?
C24A C23A H23D 109.0 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 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 1.233
_oxdiff_exptl_absorpt_empirical_full_min 0.904
