# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_me216_p-1
_database_code_depnum_ccdc_archive 'CCDC 1849407'
_audit_update_record             
;
2018-06-14 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_vrf_PLAT971_me216_p-1           
;
PROBLEM: Check Calcd Resid. Dens. 0.67A From C22 2.58 eA-3
RESPONSE: unresolved disorder of the solvent molecule
;
_audit_creation_date             2018-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
m.ellwanger@fu-berlin.de
vrandowclara@zedat.fu-berlin.de
s.steinhauer@fu-berlin.de
''
anja.wiesner@fu-berlin.de
h.beckers@fu-berlin.de
thomas.braun@cms.hu-berlin.de
s.riedel@fu-berlin.de
_chemical_name_common            ?
_chemical_name_systematic        
DiFluorido(pentafluoro-ortotellurato)-(1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidene)gold(III)
_chemical_formula_moiety         'C21 H26 Au F7 N2 O Te, C H2 Cl2'
_chemical_formula_sum            'C22 H28 Au Cl2 F7 N2 O Te'
_chemical_formula_weight         864.93
_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'
O O 0.0106 0.0060 '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'
Te Te -0.5308 1.6751 '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                   9.5656(5)
_cell_length_b                   9.8860(4)
_cell_length_c                   16.5307(8)
_cell_angle_alpha                94.667(2)
_cell_angle_beta                 95.131(2)
_cell_angle_gamma                116.737(2)
_cell_volume                     1377.45(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.562
_cell_measurement_theta_min      2.409
_shelx_estimated_absorpt_T_max   0.586
_shelx_estimated_absorpt_T_min   0.257
_exptl_absorpt_coefficient_mu    6.638
_exptl_absorpt_correction_T_max  0.2612
_exptl_absorpt_correction_T_min  0.1915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0836 before and 0.0457 after correction. The Ratio of minimum to maximum transmission is 0.7204. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from DCM by vapour diffuison of n-pentane'
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28287
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.571
_diffrn_reflns_theta_min         2.329
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Venture Duo'
_diffrn_measurement_device_type  'κ-geometry diffractometer'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_monochromator  'W/C multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS 1.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7464
_reflns_number_total             8460
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.802
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         8460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.065
_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)+(0.0094P)²+6.1522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C8(H8), C7(H7)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C11(H11A,H11B,
 H11C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_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 0.71172(2) 0.68018(2) 0.27526(2) 0.01148(4) Uani 1 1 d . . . . .
Te1 Te 0.52983(3) 0.89435(3) 0.32438(2) 0.01635(5) Uani 1 1 d . . . . .
Cl1 Cl 1.0493(2) 1.08251(19) 0.11014(9) 0.0581(4) Uani 1 1 d . . . . .
Cl2 Cl 0.7372(2) 1.0541(2) 0.05543(11) 0.0622(4) Uani 1 1 d . . . . .
F4 F 0.3447(3) 0.7206(3) 0.33015(16) 0.0278(5) Uani 1 1 d . . . . .
F2 F 0.9043(3) 0.8516(3) 0.25931(16) 0.0258(5) Uani 1 1 d . . . . .
F6 F 0.7042(3) 1.0838(3) 0.33043(17) 0.0286(6) Uani 1 1 d . . . . .
F7 F 0.6311(3) 0.8508(3) 0.41190(14) 0.0275(5) Uani 1 1 d . . . . .
F1 F 0.5187(3) 0.5116(3) 0.29239(15) 0.0233(5) Uani 1 1 d . . . . .
F3 F 0.4652(3) 0.9889(3) 0.40212(18) 0.0355(6) Uani 1 1 d . . . . .
F5 F 0.4226(3) 0.9505(3) 0.24732(18) 0.0330(6) Uani 1 1 d . . . . .
O1 O 0.5944(3) 0.8044(3) 0.24669(15) 0.0185(5) Uani 1 1 d . . . . .
N1 N 0.8775(3) 0.5420(3) 0.36624(18) 0.0128(6) Uani 1 1 d . . . . .
N2 N 0.8656(4) 0.4945(4) 0.23335(18) 0.0164(6) Uani 1 1 d . . . . .
C15 C 0.9673(4) 0.7556(4) 0.4768(2) 0.0125(6) Uani 1 1 d . . . . .
C1 C 0.8278(4) 0.5612(4) 0.2931(2) 0.0121(6) Uani 1 1 d . . . . .
C17 C 0.9431(4) 0.8148(4) 0.5506(2) 0.0139(7) Uani 1 1 d . . . . .
H17 H 1.016059 0.916027 0.574431 0.017 Uiso 1 1 calc R . . . .
C14 C 0.7291(4) 0.5153(4) 0.4821(2) 0.0120(6) Uani 1 1 d . . . . .
C19 C 0.6195(4) 0.3517(4) 0.4470(2) 0.0177(7) Uani 1 1 d . . . . .
H19A H 0.676635 0.290839 0.450685 0.027 Uiso 1 1 calc GR . . . .
H19B H 0.580433 0.346790 0.389416 0.027 Uiso 1 1 calc GR . . . .
H19C H 0.529959 0.310895 0.478016 0.027 Uiso 1 1 calc GR . . . .
C20 C 1.1099(4) 0.8466(4) 0.4362(2) 0.0189(7) Uani 1 1 d . . . . .
H20A H 1.172070 0.948326 0.467907 0.028 Uiso 1 1 calc GR . . . .
H20B H 1.075050 0.856851 0.380455 0.028 Uiso 1 1 calc GR . . . .
H20C H 1.175216 0.793680 0.433746 0.028 Uiso 1 1 calc GR . . . .
C16 C 0.7102(4) 0.5801(4) 0.5557(2) 0.0134(6) Uani 1 1 d . . . . .
H16 H 0.623815 0.521031 0.583040 0.016 Uiso 1 1 calc R . . . .
C3 C 0.9669(5) 0.4540(4) 0.3591(2) 0.0172(7) Uani 1 1 d . . . . .
H3A H 0.919982 0.360929 0.386216 0.021 Uiso 1 1 calc R . . . .
H3B H 1.078963 0.516658 0.383546 0.021 Uiso 1 1 calc R . . . .
C6 C 0.9262(5) 0.5973(4) 0.1040(2) 0.0189(7) Uani 1 1 d . . . . .
C4 C 0.8197(4) 0.4904(4) 0.1472(2) 0.0166(7) Uani 1 1 d . . . . .
C13 C 0.8574(4) 0.6066(4) 0.4436(2) 0.0129(6) Uani 1 1 d . . . . .
C5 C 0.6690(5) 0.3802(4) 0.1103(2) 0.0208(8) Uani 1 1 d . . . . .
C2 C 0.9517(5) 0.4129(5) 0.2660(2) 0.0203(8) Uani 1 1 d . . . . .
H2A H 1.056849 0.449997 0.247557 0.024 Uiso 1 1 calc R . . . .
H2B H 0.890546 0.301107 0.249138 0.024 Uiso 1 1 calc R . . . .
C8 C 0.8767(5) 0.5945(5) 0.0219(2) 0.0216(8) Uani 1 1 d . . . . .
H8 H 0.947457 0.666317 -0.008525 0.026 Uiso 1 1 calc R . . . .
C21 C 0.7921(5) 0.7989(4) 0.6695(2) 0.0211(8) Uani 1 1 d . . . . .
H21A H 0.895056 0.872444 0.700047 0.032 Uiso 1 1 calc GR . . . .
H21B H 0.737555 0.717571 0.702493 0.032 Uiso 1 1 calc GR . . . .
H21C H 0.728124 0.851268 0.657590 0.032 Uiso 1 1 calc GR . . . .
C18 C 0.8158(4) 0.7307(4) 0.5905(2) 0.0145(7) Uani 1 1 d . . . . .
C11 C 1.0897(5) 0.7156(5) 0.1453(2) 0.0232(8) Uani 1 1 d . . . . .
H11A H 1.079868 0.791065 0.183436 0.035 Uiso 1 1 calc GR . . . .
H11B H 1.153502 0.767155 0.103555 0.035 Uiso 1 1 calc GR . . . .
H11C H 1.141032 0.664834 0.175420 0.035 Uiso 1 1 calc GR . . . .
C10 C 0.5567(5) 0.2627(5) 0.1572(3) 0.0294(9) Uani 1 1 d . . . . .
H10A H 0.610697 0.211178 0.184454 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.464688 0.187172 0.119203 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.521970 0.313302 0.198421 0.044 Uiso 1 1 calc GR . . . .
C9 C 0.7283(5) 0.4907(5) -0.0166(2) 0.0243(8) Uani 1 1 d . . . . .
C7 C 0.6263(5) 0.3831(5) 0.0279(3) 0.0247(8) Uani 1 1 d . . . . .
H7 H 0.524684 0.309597 0.001171 0.030 Uiso 1 1 calc R . . . .
C12 C 0.6726(6) 0.4936(6) -0.1052(3) 0.0349(11) Uani 1 1 d . . . . .
H12A H 0.594953 0.532864 -0.106800 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.623719 0.389739 -0.135006 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.763142 0.559993 -0.130809 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.8359(7) 0.9719(6) 0.0926(3) 0.0534(18) Uani 1 1 d . . . . .
H22A H 0.808182 0.877767 0.054866 0.064 Uiso 1 1 calc R . . . .
H22B H 0.799938 0.940125 0.145426 0.064 Uiso 1 1 calc R . . . .


_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 F2 1.920(2) . ?
Au1 F1 1.915(2) . ?
Au1 O1 2.057(3) . ?
Au1 C1 1.969(3) . ?
Te1 F4 1.848(2) . ?
Te1 F6 1.852(2) . ?
Te1 F7 1.856(2) . ?
Te1 F3 1.837(2) . ?
Te1 F5 1.838(2) . ?
Te1 O1 1.809(3) . ?
Cl1 C22 1.812(6) . ?
Cl2 C22 1.612(7) . ?
N1 C1 1.320(4) . ?
N1 C3 1.474(4) . ?
N1 C13 1.450(4) . ?
N2 C1 1.308(5) . ?
N2 C4 1.444(4) . ?
N2 C2 1.487(4) . ?
C15 C17 1.392(5) . ?
C15 C20 1.510(5) . ?
C15 C13 1.396(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(5) . ?
C14 C19 1.505(5) . ?
C14 C16 1.394(5) . ?
C14 C13 1.400(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C18 1.404(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.536(5) . ?
C6 C4 1.396(5) . ?
C6 C8 1.390(5) . ?
C6 C11 1.521(5) . ?
C4 C5 1.400(5) . ?
C5 C10 1.509(6) . ?
C5 C7 1.393(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C9 1.376(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C18 1.504(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 C7 1.395(6) . ?
C9 C12 1.519(6) . ?
C7 H7 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?

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
F2 Au1 O1 88.29(11) . . ?
F2 Au1 C1 89.76(12) . . ?
F1 Au1 F2 178.99(11) . . ?
F1 Au1 O1 91.05(10) . . ?
F1 Au1 C1 90.96(12) . . ?
C1 Au1 O1 175.19(12) . . ?
F4 Te1 F6 170.91(11) . . ?
F4 Te1 F7 90.11(11) . . ?
F6 Te1 F7 89.67(12) . . ?
F3 Te1 F4 85.58(11) . . ?
F3 Te1 F6 85.34(11) . . ?
F3 Te1 F7 86.06(12) . . ?
F3 Te1 F5 86.80(13) . . ?
F5 Te1 F4 89.73(12) . . ?
F5 Te1 F6 89.36(12) . . ?
F5 Te1 F7 172.85(12) . . ?
O1 Te1 F4 95.18(12) . . ?
O1 Te1 F6 93.89(12) . . ?
O1 Te1 F7 94.76(11) . . ?
O1 Te1 F3 178.87(12) . . ?
O1 Te1 F5 92.37(12) . . ?
Te1 O1 Au1 122.10(13) . . ?
C1 N1 C3 110.6(3) . . ?
C1 N1 C13 125.3(3) . . ?
C13 N1 C3 124.0(3) . . ?
C1 N2 C4 124.7(3) . . ?
C1 N2 C2 110.8(3) . . ?
C4 N2 C2 124.3(3) . . ?
C17 C15 C20 121.4(3) . . ?
C17 C15 C13 117.2(3) . . ?
C13 C15 C20 121.4(3) . . ?
N1 C1 Au1 123.7(3) . . ?
N2 C1 Au1 123.4(3) . . ?
N2 C1 N1 112.9(3) . . ?
C15 C17 H17 118.9 . . ?
C18 C17 C15 122.2(3) . . ?
C18 C17 H17 118.9 . . ?
C16 C14 C19 121.2(3) . . ?
C16 C14 C13 117.4(3) . . ?
C13 C14 C19 121.3(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C16 H16 119.3 . . ?
C14 C16 C18 121.5(3) . . ?
C18 C16 H16 119.3 . . ?
N1 C3 H3A 111.1 . . ?
N1 C3 H3B 111.1 . . ?
N1 C3 C2 103.1(3) . . ?
H3A C3 H3B 109.1 . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
C4 C6 C11 121.5(3) . . ?
C8 C6 C4 117.7(4) . . ?
C8 C6 C11 120.8(4) . . ?
C6 C4 N2 119.0(3) . . ?
C6 C4 C5 122.4(3) . . ?
C5 C4 N2 118.6(3) . . ?
C15 C13 N1 118.7(3) . . ?
C15 C13 C14 123.0(3) . . ?
C14 C13 N1 118.2(3) . . ?
C4 C5 C10 121.8(4) . . ?
C7 C5 C4 117.2(4) . . ?
C7 C5 C10 121.0(4) . . ?
N2 C2 C3 102.3(3) . . ?
N2 C2 H2A 111.3 . . ?
N2 C2 H2B 111.3 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C6 C8 H8 119.0 . . ?
C9 C8 C6 122.0(4) . . ?
C9 C8 H8 119.0 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
C17 C18 C16 118.6(3) . . ?
C17 C18 C21 120.8(3) . . ?
C16 C18 C21 120.6(3) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9 C7 118.7(4) . . ?
C8 C9 C12 121.6(4) . . ?
C7 C9 C12 119.7(4) . . ?
C5 C7 C9 121.9(4) . . ?
C5 C7 H7 119.0 . . ?
C9 C7 H7 119.0 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Cl1 C22 H22A 108.0 . . ?
Cl1 C22 H22B 108.0 . . ?
Cl2 C22 Cl1 117.0(3) . . ?
Cl2 C22 H22A 108.0 . . ?
Cl2 C22 H22B 108.0 . . ?
H22A C22 H22B 107.3 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems 700 Cryostream'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id ME216
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT971_2_B                 
;
PROBLEM: Check Calcd Resid. Dens. 0.67A From C22 2.58 eA-3
RESPONSE: Unresolved disorder of the solvent molecule
;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_full_pnma_abs_a
_database_code_depnum_ccdc_archive 'CCDC 1850339'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2018-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
m.ellwanger@fu-berlin.de
s.steinhauer@fu-berlin.de
vrandowclara@zedat.fu-berlin.de
''
anja.wiesner@fu-berlin.de
h.beckers@fu-berlin.de
thomas.braun@cms.hu-berlin.de
s.riedel@fu-berlin.de
_chemical_name_common            ?
_chemical_name_systematic        
Chloridodifluorido-(1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidene)gold(III)
_chemical_formula_moiety         'C21 H26 Au Cl F2 N2'
_chemical_formula_sum            'C21 H26 Au Cl F2 N2'
_chemical_formula_weight         576.85
_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'
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'
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   14.7369(9)
_cell_length_b                   20.2843(14)
_cell_length_c                   7.0652(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2112.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    110
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.94
_shelx_estimated_absorpt_T_max   0.505
_shelx_estimated_absorpt_T_min   0.279
_exptl_absorpt_coefficient_mu    7.117
_exptl_absorpt_correction_T_max  0.2372
_exptl_absorpt_correction_T_min  0.1635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0978 before and 0.0592 after correction. The Ratio of minimum to maximum transmission is 0.6893. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_recrystallization_method 
'The material was recrystallised from DCM by vapour diffusion of n-pentane'
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.111
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            32517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.544
_diffrn_reflns_theta_min         2.764
_diffrn_ambient_temperature      110.04
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'PHOTON 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Venture Duo'
_diffrn_measurement_device_type  'Bruker D8-Venture Duo'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_monochromator  'W/C multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS 1.0'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3042
_reflns_number_total             3304
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.577
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0203
_refine_ls_restrained_S_all      1.118
_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)+(0.0165P)²+1.8175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0444
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
 Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(2)
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(2)
 Fixed Sof: F2(0.5) F1(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F)
;
_atom_sites_solution_hydrogens   mixed
_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
Au01 Au 0.45360(2) 0.250000 0.51102(2) 0.01603(4) Uani 1 2 d S T P . .
Cl1 Cl 0.56687(5) 0.250000 0.28659(10) 0.02064(13) Uani 1 2 d S T P . .
N1 N 0.32179(12) 0.30395(10) 0.7852(3) 0.0249(4) Uani 1 1 d . . . . .
C1 C 0.35604(19) 0.250000 0.7095(4) 0.0212(6) Uani 1 2 d S T P . .
C2 C 0.25386(16) 0.28750(13) 0.9330(3) 0.0313(5) Uani 1 1 d . . . . .
H2A H 0.193249 0.305126 0.899976 0.038 Uiso 1 1 calc R . . . .
H2B H 0.272271 0.305127 1.057944 0.038 Uiso 1 1 calc R . . . .
C3 C 0.33951(14) 0.37018(12) 0.7249(3) 0.0260(4) Uani 1 1 d . . . . .
C9 C 0.4598(2) 0.37694(17) 0.9773(5) 0.0592(11) Uani 1 1 d . . . . .
H9A H 0.492579 0.337844 0.932982 0.089 Uiso 1 1 calc GR . . . .
H9B H 0.418244 0.364407 1.079439 0.089 Uiso 1 1 calc GR . . . .
H9C H 0.503281 0.409591 1.024512 0.089 Uiso 1 1 calc GR . . . .
C5 C 0.28690(18) 0.39621(17) 0.5779(3) 0.0420(7) Uani 1 1 d . . . . .
C4 C 0.40643(18) 0.40614(12) 0.8158(4) 0.0342(5) Uani 1 1 d . . . . .
C8 C 0.3728(3) 0.49769(15) 0.6028(4) 0.0538(9) Uani 1 1 d . . . . .
C6 C 0.3050(3) 0.4603(2) 0.5204(4) 0.0559(11) Uani 1 1 d . . . . .
H6 H 0.269734 0.479002 0.421554 0.067 Uiso 1 1 calc R . . . .
C7 C 0.4217(2) 0.47010(13) 0.7509(5) 0.0496(7) Uani 1 1 d . . . . .
H7 H 0.467325 0.495842 0.810547 0.060 Uiso 1 1 calc R . . . .
C11A C 0.3851(14) 0.5654(4) 0.5297(12) 0.076(4) Uani 0.83(3) 1 d . . . A 1
H11A H 0.367973 0.566769 0.395678 0.113 Uiso 0.83(3) 1 calc GR . . A 1
H11B H 0.448767 0.578412 0.543288 0.113 Uiso 0.83(3) 1 calc GR . . A 1
H11C H 0.346588 0.595799 0.601518 0.113 Uiso 0.83(3) 1 calc GR . . A 1
F2 F 0.36432(17) 0.2668(2) 0.3169(3) 0.0428(16) Uani 0.5 1 d . . . . .
F1 F 0.54141(14) 0.2630(2) 0.7082(3) 0.0306(15) Uani 0.5 1 d . . . . .
C11B C 0.4227(13) 0.5748(12) 0.574(5) 0.031(6) Uani 0.17(3) 1 d . . . A -1
H11D H 0.445285 0.579055 0.443598 0.046 Uiso 0.17(3) 1 calc GR . . A -1
H11E H 0.473337 0.579563 0.662415 0.046 Uiso 0.17(3) 1 calc GR . . A -1
H11F H 0.377595 0.609275 0.598012 0.046 Uiso 0.17(3) 1 calc GR . . A -1
C10A C 0.2143(9) 0.342(2) 0.484(2) 0.041(5) Uani 0.49(8) 1 d . . . B 1
H10A H 0.245(6) 0.303(5) 0.417(14) 0.062 Uiso 0.49(8) 1 d R . . B 1
H10B H 0.189(7) 0.364(5) 0.399(16) 0.062 Uiso 0.49(8) 1 d R . . B 1
H10C H 0.176(7) 0.320(5) 0.568(14) 0.062 Uiso 0.49(8) 1 d R . . B 1
C10B C 0.2127(10) 0.369(2) 0.491(3) 0.050(4) Uani 0.51(8) 1 d . . . B -1
H10D H 0.239(7) 0.335(7) 0.404(17) 0.075 Uiso 0.51(8) 1 d R . . B -1
H10E H 0.179(7) 0.395(5) 0.418(16) 0.075 Uiso 0.51(8) 1 d R . . B -1
H10F H 0.158(6) 0.348(5) 0.598(14) 0.075 Uiso 0.51(8) 1 d R . . B -1


_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
Au01 Cl1 2.3023(7) . ?
Au01 C1 2.009(3) . ?
Au01 F2 1.931(2) . ?
Au01 F2 1.931(2) 7_565 ?
Au01 F1 1.920(2) 7_565 ?
Au01 F1 1.920(2) . ?
N1 C1 1.318(2) . ?
N1 C2 1.485(3) . ?
N1 C3 1.433(3) . ?
C2 C2 1.521(5) 7_565 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C5 1.400(3) . ?
C3 C4 1.385(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C4 1.507(4) . ?
C5 C6 1.387(5) . ?
C5 C10A 1.67(2) . ?
C5 C10B 1.37(3) . ?
C4 C7 1.394(4) . ?
C8 C6 1.384(6) . ?
C8 C7 1.388(4) . ?
C8 C11A 1.478(9) . ?
C8 C11B 1.74(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11A C11B 0.664(19) . ?
F2 F2 0.681(9) 7_565 ?
F1 F1 0.527(10) 7_565 ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C10A H10A 1.02(8) . ?
C10A H10B 0.84(11) . ?
C10A H10C 0.92(10) . ?
C10A C10B 0.558(12) . ?
C10B H10D 1.00(11) . ?
C10B H10E 0.89(10) . ?
C10B H10F 1.18(10) . ?

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 Au01 Cl1 179.24(8) . . ?
F2 Au01 Cl1 90.28(8) . . ?
F2 Au01 Cl1 90.28(8) 7_565 . ?
F2 Au01 C1 90.47(12) . . ?
F2 Au01 C1 90.47(12) 7_565 . ?
F2 Au01 F2 20.3(3) . 7_565 ?
F1 Au01 Cl1 90.64(8) . . ?
F1 Au01 Cl1 90.64(8) 7_565 . ?
F1 Au01 C1 88.61(11) 7_565 . ?
F1 Au01 C1 88.61(11) . . ?
F1 Au01 F2 177.55(18) 7_565 . ?
F1 Au01 F2 161.9(2) . . ?
F1 Au01 F2 161.9(2) 7_565 7_565 ?
F1 Au01 F2 177.55(18) . 7_565 ?
F1 Au01 F1 15.8(3) . 7_565 ?
C1 N1 C2 110.9(2) . . ?
C1 N1 C3 126.00(18) . . ?
C3 N1 C2 122.85(18) . . ?
N1 C1 Au01 123.86(13) . . ?
N1 C1 Au01 123.86(13) 7_565 . ?
N1 C1 N1 112.2(3) 7_565 . ?
N1 C2 C2 102.98(13) . 7_565 ?
N1 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
C2 C2 H2A 111.2 7_565 . ?
C2 C2 H2B 111.2 7_565 . ?
H2A C2 H2B 109.1 . . ?
C5 C3 N1 118.2(2) . . ?
C4 C3 N1 119.1(2) . . ?
C4 C3 C5 122.7(2) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
C3 C5 C10A 113.6(13) . . ?
C6 C5 C3 117.6(3) . . ?
C6 C5 C10A 128.6(12) . . ?
C10B C5 C3 128.6(11) . . ?
C10B C5 C6 113.4(12) . . ?
C10B C5 C10A 17.7(6) . . ?
C3 C4 C9 121.1(2) . . ?
C3 C4 C7 116.9(2) . . ?
C7 C4 C9 122.0(3) . . ?
C6 C8 C7 118.1(3) . . ?
C6 C8 C11A 116.8(8) . . ?
C6 C8 C11B 138.4(11) . . ?
C7 C8 C11A 125.1(8) . . ?
C7 C8 C11B 103.5(11) . . ?
C11A C8 C11B 21.9(8) . . ?
C5 C6 H6 119.0 . . ?
C8 C6 C5 122.0(3) . . ?
C8 C6 H6 119.0 . . ?
C4 C7 H7 118.7 . . ?
C8 C7 C4 122.7(3) . . ?
C8 C7 H7 118.7 . . ?
C8 C11A H11A 109.5 . . ?
C8 C11A H11B 109.5 . . ?
C8 C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C11B C11A C8 102(3) . . ?
C11B C11A H11A 131.1 . . ?
C11B C11A H11B 22.4 . . ?
C11B C11A H11C 93.4 . . ?
F2 F2 Au01 79.84(13) 7_565 . ?
F1 F1 Au01 82.11(15) 7_565 . ?
C8 C11B H11D 109.5 . . ?
C8 C11B H11E 109.5 . . ?
C8 C11B H11F 109.5 . . ?
C11A C11B C8 56(2) . . ?
C11A C11B H11D 82.6 . . ?
C11A C11B H11E 164.5 . . ?
C11A C11B H11F 73.8 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C5 C10A H10A 114(5) . . ?
C5 C10A H10B 102(6) . . ?
C5 C10A H10C 116(6) . . ?
H10A C10A H10B 106(9) . . ?
H10A C10A H10C 102(8) . . ?
H10B C10A H10C 116(9) . . ?
C10B C10A C5 48(2) . . ?
C10B C10A H10A 146(6) . . ?
C10B C10A H10B 61(7) . . ?
C10B C10A H10C 113(7) . . ?
C5 C10B H10D 104(6) . . ?
C5 C10B H10E 118(7) . . ?
C5 C10B H10F 114(5) . . ?
C10A C10B C5 114(3) . . ?
C10A C10B H10D 41(6) . . ?
C10A C10B H10E 124(8) . . ?
C10A C10B H10F 74(5) . . ?
H10D C10B H10E 105(10) . . ?
H10D C10B H10F 114(8) . . ?
H10E C10B H10F 101(8) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems 700 Cryostream'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id ME208
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_run_neu_p21-c_a
_database_code_depnum_ccdc_archive 'CCDC 1851138'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_audit_creation_date             2018-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
m.ellwanger@fu-berlin.de
vrandowclara@zedat.fu-berlin.de
s.steinhauer@fu-berlin.de
yunfei.zhou@fu-berlin.de
anja.wiesner@fu-berlin.de
beckers@zedat.fu-berlin.de
thomas.braun@cms.hu-berlin.de
s.riedel@fu-berlin.de
_chemical_name_common            'Pentafluoroorthotellurato trimethyl silane'
_chemical_name_systematic        Pentafluoro(trimethylsilanolato)tellurium
_chemical_formula_moiety         'C3 H9 F5 O Si Te'
_chemical_formula_sum            'C3 H9 F5 O Si Te'
_chemical_formula_weight         311.79
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.2372(6)
_cell_length_b                   19.3447(18)
_cell_length_c                   8.1649(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.024(5)
_cell_angle_gamma                90
_cell_volume                     936.81(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8546
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.416
_cell_measurement_theta_min      2.623
_shelx_estimated_absorpt_T_max   0.585
_shelx_estimated_absorpt_T_min   0.276
_exptl_absorpt_coefficient_mu    3.331
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1098 before and 0.0505 after correction. The Ratio of minimum to maximum transmission is 0.6515. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9146
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.416
_diffrn_reflns_theta_min         2.827
_diffrn_ambient_temperature      100.02
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'PHOTON 100'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker D8 Venture Duo'
_diffrn_measurement_device_type  'κ-geometry diffractometer'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_monochromator  'W/C multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS 1.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1720
_reflns_number_total             1917
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.337
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1917
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0203
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0153P)²+0.4615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0415
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
Te01 Te 0.51687(3) 0.62527(2) 0.62564(2) 0.01795(7) Uani 1 1 d . . . . .
Si02 Si 0.12468(12) 0.61277(4) 0.25233(9) 0.01609(15) Uani 1 1 d . . . . .
F003 F 0.5225(3) 0.54882(8) 0.7583(2) 0.0286(4) Uani 1 1 d . . . . .
F004 F 0.5352(3) 0.70520(8) 0.5094(2) 0.0324(4) Uani 1 1 d . . . . .
F005 F 0.7459(3) 0.58891(10) 0.5581(3) 0.0430(5) Uani 1 1 d . . . . .
F006 F 0.7344(4) 0.66087(10) 0.8107(2) 0.0506(6) Uani 1 1 d . . . . .
F007 F 0.3116(4) 0.66656(10) 0.7106(2) 0.0457(5) Uani 1 1 d . . . . .
O008 O 0.3014(3) 0.58643(9) 0.4473(2) 0.0252(4) Uani 1 1 d . . . . .
C009 C -0.0748(5) 0.54002(15) 0.1928(4) 0.0215(6) Uani 1 1 d . . . . .
C00A C 0.2972(5) 0.62401(18) 0.1081(4) 0.0272(6) Uani 1 1 d . . . . .
C00B C -0.0132(5) 0.69390(16) 0.2816(5) 0.0263(6) Uani 1 1 d . . . . .
H00D H 0.209(6) 0.6330(16) 0.008(5) 0.033(9) Uiso 1 1 d . . . . .
H00G H -0.084(5) 0.6903(17) 0.361(4) 0.032(9) Uiso 1 1 d . . . . .
H00E H 0.371(5) 0.5865(17) 0.100(4) 0.025(8) Uiso 1 1 d . . . . .
H00F H 0.401(5) 0.6620(17) 0.147(4) 0.031(8) Uiso 1 1 d . . . . .
H00A H -0.187(6) 0.5487(17) 0.081(5) 0.042(10) Uiso 1 1 d . . . . .
H00B H -0.145(6) 0.5341(17) 0.273(5) 0.041(10) Uiso 1 1 d . . . . .
H00C H 0.001(6) 0.5001(19) 0.176(4) 0.040(9) Uiso 1 1 d . . . . .
H00H H -0.127(6) 0.7065(19) 0.164(5) 0.055(11) Uiso 1 1 d . . . . .
H00I H 0.086(6) 0.734(2) 0.310(5) 0.049(10) Uiso 1 1 d . . . . .


_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
Te01 F003 1.8271(15) . ?
Te01 F004 1.8362(16) . ?
Te01 F005 1.8237(18) . ?
Te01 F006 1.8247(17) . ?
Te01 F007 1.8189(17) . ?
Te01 O008 1.8110(18) . ?
Si02 O008 1.7096(19) . ?
Si02 C009 1.842(3) . ?
Si02 C00A 1.838(3) . ?
Si02 C00B 1.840(3) . ?
C009 H00A 0.98(4) . ?
C009 H00B 0.90(4) . ?
C009 H00C 0.94(4) . ?
C00A H00D 0.85(4) . ?
C00A H00E 0.87(3) . ?
C00A H00F 0.97(3) . ?
C00B H00G 0.89(3) . ?
C00B H00H 1.03(4) . ?
C00B H00I 0.98(4) . ?

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
F003 Te01 F004 174.36(7) . . ?
F005 Te01 F003 89.64(8) . . ?
F005 Te01 F004 89.35(8) . . ?
F005 Te01 F006 86.82(10) . . ?
F006 Te01 F003 86.65(8) . . ?
F006 Te01 F004 87.76(8) . . ?
F007 Te01 F003 90.91(8) . . ?
F007 Te01 F004 89.50(9) . . ?
F007 Te01 F005 173.84(10) . . ?
F007 Te01 F006 87.09(10) . . ?
O008 Te01 F003 90.82(8) . . ?
O008 Te01 F004 94.77(8) . . ?
O008 Te01 F005 93.01(9) . . ?
O008 Te01 F006 177.47(8) . . ?
O008 Te01 F007 93.11(10) . . ?
O008 Si02 C009 101.91(12) . . ?
O008 Si02 C00A 107.17(13) . . ?
O008 Si02 C00B 109.01(13) . . ?
C00A Si02 C009 113.78(15) . . ?
C00A Si02 C00B 111.85(16) . . ?
C00B Si02 C009 112.41(14) . . ?
Si02 O008 Te01 136.82(11) . . ?
Si02 C009 H00A 110(2) . . ?
Si02 C009 H00B 110(2) . . ?
Si02 C009 H00C 110(2) . . ?
H00A C009 H00B 109(3) . . ?
H00A C009 H00C 105(3) . . ?
H00B C009 H00C 113(3) . . ?
Si02 C00A H00D 108(2) . . ?
Si02 C00A H00E 112(2) . . ?
Si02 C00A H00F 110.2(19) . . ?
H00D C00A H00E 107(3) . . ?
H00D C00A H00F 109(3) . . ?
H00E C00A H00F 110(3) . . ?
Si02 C00B H00G 113(2) . . ?
Si02 C00B H00H 107(2) . . ?
Si02 C00B H00I 115(2) . . ?
H00G C00B H00H 110(3) . . ?
H00G C00B H00I 108(3) . . ?
H00H C00B H00I 104(3) . . ?

_olex2_submission_original_sample_id MEYZ03
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_me213_abs2
_database_code_depnum_ccdc_archive 'CCDC 1850338'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_vrf_PLAT971_me213_abs2          
;
PROBLEM:  Check Calcd Resid. Dens. 0.63A From Au02 5.37 eA-3
Check Calcd Resid. Dens. 0.58A From Au01 5.06 eA-3
Check Calcd Resid. Dens. 0.68A From Te03 3.60 eA-3
RESPONSE: Anis. surrounded by neg. Res. Des., located at Au, and Te due to \D(Z) > 40, and > 70 with \m(all) = 6.5
;

_vrf_PLAT431_me213_abs2          
;
PROBLEM: Short Inter HL..A Contact F007 ..O01J 2.60 Ang.
RESPONSE: H-Bond between Au-F and HOTeF5
;

_audit_creation_date             2018-06-19
_audit_creation_method           
;

Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
m.ellwanger@fu-berlin.de
vrandowclara@zedat.fu-berlin.de
s.steinhauer@fu-berlin.de
''
anja.wiesner@fu-berlin.de
h.beckers@fu-berlin.de
thomas.braun@cms.hu-berlin.de
s.riedel@fu-berlin.de
_chemical_name_common            ?
_chemical_name_systematic        
'Difluorido(pentafluoro-ortotellurato)-(1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-2-ylidene)gold(III) dilfuorobenzene pentafluoroorthoteluric acid addukt'
_chemical_formula_moiety         
'C21 H26 Au F7 N2 O Te, 0.38(F5 O Te), 0.38(C6 H4 F2)'
_chemical_formula_sum            'C23.25 H27.50 Au F9.62 N2 O1.38 Te1.38'
_chemical_formula_weight         912.26
_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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   45.692(3)
_cell_length_b                   10.1726(6)
_cell_length_c                   33.134(2)
_cell_angle_alpha                90
_cell_angle_beta                 130.894(2)
_cell_angle_gamma                90
_cell_volume                     11641.8(12)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9366
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.569
_cell_measurement_theta_min      2.376
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.488
_exptl_absorpt_correction_T_max  0.2125
_exptl_absorpt_correction_T_min  0.1398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1196 before and 0.0627 after correction. The Ratio of minimum to maximum transmission is 0.6579. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6866
_exptl_crystal_recrystallization_method 
'The material was recrystallised from ortho-difluorobenzene by vapour diffusion of n-pentane'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            271977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.601
_diffrn_reflns_theta_min         2.359
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'PHOTON 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Venture Duo'
_diffrn_measurement_device_type  'Bruker D8-Venture Duo'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_monochromator  'W/C multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS 1.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15856
_reflns_number_total             17899
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         5.387
_refine_diff_density_min         -2.153
_refine_diff_density_rms         0.261
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         17899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²+136.4925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1488
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Te05(0.75) F00U(0.75) F00Y(0.75) F011(0.75) O01J(0.75) F01N(0.75)
 F01Q(0.75) F01R(0.75) F01T(0.75) C01Y(0.75) H3AA(0.75) C022(0.75) H022(0.75)
 C025(0.75) H025(0.75) C026(0.75) C027(0.75) C029(0.75) H029(0.75)
3.a Secondary CH2 refined with riding coordinates:
 C019(H01G,H01H), C01L(H0AA,HC), C01O(H1AA,HD), C01P(H01P,H01Q)
3.b Aromatic/amide H refined with riding coordinates:
 C015(H015), C01B(H01I), C01C(H01), C01F(H01J), C01G(H01K), C01K(H01O),
 C01Y(H3AA), C021(H021), C022(H022), C024(H024), C025(H025), C029(H029)
3.c Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C013(H01A,H01B,H01C), C016(H01D,H01E,H01F), C018(H01X,
 H01Y,H), C01A(H01Z,HA,HB), C01H(H01L,H01M,H01N), C01S(H01R,H01S,H01T),
 C01V(H01U,H01V,H01W), C01X(H2AA,HE,HF), C020(H02D,H02E,H02F), C023(H02A,H02B,
 H02C), C028(H02G,H02H,H02I)
;
_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
Au01 Au 0.39252(2) 0.02433(2) 0.51808(2) 0.02909(6) Uani 1 1 d . . . . .
Au02 Au 0.38921(2) 0.52407(2) 0.76044(2) 0.03214(7) Uani 1 1 d . . . . .
Te03 Te 0.41950(2) 0.03629(4) 0.64018(2) 0.03294(9) Uani 1 1 d . . . . .
Te04 Te 0.41272(2) 0.49973(4) 0.88077(2) 0.03545(9) Uani 1 1 d . . . . .
Te05 Te 0.29959(2) 0.44256(6) 0.45875(2) 0.04223(13) Uani 0.75 1 d . . P . .
F006 F 0.42275(12) 0.2178(4) 0.64623(16) 0.0410(8) Uani 1 1 d . . . . .
F007 F 0.37582(14) 0.2058(4) 0.49694(18) 0.0472(10) Uani 1 1 d . . . . .
F008 F 0.42236(13) -0.1421(4) 0.64580(17) 0.0452(9) Uani 1 1 d . . . . .
F009 F 0.40914(12) -0.1514(4) 0.53981(16) 0.0448(9) Uani 1 1 d . . . . .
F00A F 0.45924(11) 0.0368(4) 0.63830(16) 0.0406(8) Uani 1 1 d . . . . .
O00B O 0.38138(13) 0.0401(5) 0.56844(18) 0.0376(9) Uani 1 1 d . . . . .
F00C F 0.45765(14) 0.0344(4) 0.71322(16) 0.0505(11) Uani 1 1 d . . . . .
F00D F 0.45431(12) 0.4985(5) 0.88274(18) 0.0474(10) Uani 1 1 d . . . . .
F00E F 0.38502(15) 0.0379(4) 0.65116(19) 0.0484(10) Uani 1 1 d . . . . .
O00F O 0.37632(14) 0.5115(6) 0.8092(2) 0.0440(11) Uani 1 1 d . . . . .
F00G F 0.37641(16) 0.4983(5) 0.8883(2) 0.0537(11) Uani 1 1 d . . . . .
F00H F 0.41793(15) 0.6798(5) 0.89147(19) 0.0558(11) Uani 1 1 d . . . . .
F00I F 0.44921(16) 0.4882(5) 0.95408(19) 0.0569(12) Uani 1 1 d . . . . .
F00J F 0.38474(17) 0.3385(5) 0.7518(2) 0.0667(14) Uani 1 1 d . . . . .
F00K F 0.39346(16) 0.7114(4) 0.7685(2) 0.0602(13) Uani 1 1 d . . . . .
F00L F 0.41287(16) 0.3164(4) 0.8820(2) 0.0595(12) Uani 1 1 d . . . . .
N00M N 0.43602(14) 0.5344(5) 0.7306(2) 0.0306(9) Uani 1 1 d . . . . .
N00N N 0.43534(14) 0.0019(5) 0.4813(2) 0.0307(9) Uani 1 1 d . . . . .
C00O C 0.48852(16) 0.6484(5) 0.8118(2) 0.0289(10) Uani 1 1 d . . . . .
C00P C 0.47088(17) 0.5319(6) 0.7858(2) 0.0294(10) Uani 1 1 d . . . . .
N00Q N 0.37211(15) 0.0105(5) 0.4140(2) 0.0336(10) Uani 1 1 d . . . . .
C00R C 0.47157(17) 0.0083(6) 0.5352(2) 0.0299(10) Uani 1 1 d . . . . .
C00S C 0.48712(16) 0.4077(6) 0.8105(2) 0.0318(11) Uani 1 1 d . . . . .
C00T C 0.48679(16) 0.1317(5) 0.5593(2) 0.0282(10) Uani 1 1 d . . . . .
F00U F 0.2697(2) 0.5739(8) 0.4113(3) 0.071(2) Uani 0.75 1 d . . P . .
C00V C 0.49081(16) -0.1105(6) 0.5615(2) 0.0291(10) Uani 1 1 d . . . . .
C00W C 0.40004(16) 0.5334(6) 0.7120(2) 0.0301(10) Uani 1 1 d . . . . .
N00X N 0.37387(15) 0.5373(5) 0.6591(2) 0.0343(10) Uani 1 1 d . . . . .
F00Y F 0.3322(2) 0.4650(6) 0.4447(3) 0.0586(16) Uani 0.75 1 d . . P . .
C00Z C 0.57704(19) 0.5208(6) 0.9483(3) 0.0374(13) Uani 1 1 d . . . . .
H00A H 0.592186 0.599682 0.955745 0.056 Uiso 1 1 calc GR . . . .
H00B H 0.591832 0.442437 0.954001 0.056 Uiso 1 1 calc GR . . . .
H00C H 0.571458 0.518139 0.972235 0.056 Uiso 1 1 calc GR . . . .
C010 C 0.54081(16) 0.0201(6) 0.6404(2) 0.0312(11) Uani 1 1 d . . . . .
F011 F 0.3251(2) 0.5707(7) 0.5087(3) 0.073(2) Uani 0.75 1 d . . P . .
C012 C 0.30984(19) 0.1166(7) 0.3650(3) 0.0408(13) Uani 1 1 d . . . . .
C013 C 0.47565(18) -0.2403(6) 0.5336(2) 0.0349(12) Uani 1 1 d . . . . .
H01A H 0.448775 -0.250873 0.518216 0.052 Uiso 1 1 calc GR . . . .
H01B H 0.491504 -0.311189 0.559215 0.052 Uiso 1 1 calc GR . . . .
H01C H 0.476757 -0.243884 0.505042 0.052 Uiso 1 1 calc GR . . . .
C014 C 0.31684(18) -0.1173(7) 0.3875(2) 0.0385(13) Uani 1 1 d . . . . .
C015 C 0.52312(16) 0.6448(6) 0.8654(2) 0.0314(11) Uani 1 1 d . . . . .
H015 H 0.535323 0.724670 0.884014 0.038 Uiso 1 1 calc R . . . .
C016 C 0.57794(19) 0.0250(6) 0.6974(3) 0.0392(13) Uani 1 1 d . . . . .
H01D H 0.592355 0.104433 0.703071 0.059 Uiso 1 1 calc GR . . . .
H01E H 0.593562 -0.052796 0.705182 0.059 Uiso 1 1 calc GR . . . .
H01F H 0.572148 0.026444 0.721101 0.059 Uiso 1 1 calc GR . . . .
C017 C 0.40086(16) 0.0113(6) 0.4669(2) 0.0295(10) Uani 1 1 d . . . . .
C018 C 0.47196(18) 0.7790(6) 0.7838(2) 0.0363(12) Uani 1 1 d . . . . .
H01X H 0.471024 0.782805 0.753440 0.054 Uiso 1 1 calc GR . . . .
H01Y H 0.488356 0.850278 0.808802 0.054 Uiso 1 1 calc GR . . . .
H H 0.445729 0.788667 0.771030 0.054 Uiso 1 1 calc GR . . . .
C019 C 0.38836(18) -0.0037(7) 0.3878(2) 0.0367(12) Uani 1 1 d . . . . .
H01G H 0.380048 0.069643 0.362650 0.044 Uiso 1 1 calc R . . . .
H01H H 0.380229 -0.087864 0.368050 0.044 Uiso 1 1 calc R . . . .
C01A C 0.46897(19) 0.2815(6) 0.7800(2) 0.0372(12) Uani 1 1 d . . . . .
H01Z H 0.442229 0.276682 0.765675 0.056 Uiso 1 1 calc GR . . . .
HA H 0.483743 0.206872 0.803991 0.056 Uiso 1 1 calc GR . . . .
HB H 0.469110 0.278703 0.750609 0.056 Uiso 1 1 calc GR . . . .
C01B C 0.52137(16) 0.1347(6) 0.6122(2) 0.0311(11) Uani 1 1 d . . . . .
H01I H 0.531937 0.217235 0.629387 0.037 Uiso 1 1 calc R . . . .
C01C C 0.52172(17) 0.4082(6) 0.8636(2) 0.0307(10) Uani 1 1 d . . . . .
H01 H 0.533234 0.326606 0.881054 0.037 Uiso 1 1 calc R . . . .
C01D C 0.33220(17) 0.0038(6) 0.3887(2) 0.0329(11) Uani 1 1 d . . . . .
C01E C 0.53989(17) 0.5240(6) 0.8917(2) 0.0303(11) Uani 1 1 d . . . . .
C01F C 0.52547(16) -0.1013(6) 0.6147(2) 0.0319(11) Uani 1 1 d . . . . .
H01J H 0.538872 -0.179597 0.633829 0.038 Uiso 1 1 calc R . . . .
C01G C 0.2705(2) 0.1060(8) 0.3398(3) 0.0468(16) Uani 1 1 d . . . . .
H01K H 0.254375 0.181373 0.323038 0.056 Uiso 1 1 calc R . . . .
C01H C 0.46653(19) 0.2560(6) 0.5288(2) 0.0365(12) Uani 1 1 d . . . . .
H01L H 0.462516 0.256057 0.495845 0.055 Uiso 1 1 calc GR . . . .
H01M H 0.482421 0.331898 0.550695 0.055 Uiso 1 1 calc GR . . . .
H01N H 0.441435 0.261272 0.519795 0.055 Uiso 1 1 calc GR . . . .
C01I C 0.2545(2) -0.0110(8) 0.3386(3) 0.0451(15) Uani 1 1 d . . . . .
O01J O 0.3304(3) 0.3159(9) 0.5086(4) 0.075(3) Uani 0.75 1 d . . P . .
C01K C 0.27750(19) -0.1207(8) 0.3624(3) 0.0470(16) Uani 1 1 d . . . . .
H01O H 0.266499 -0.200604 0.361874 0.056 Uiso 1 1 calc R . . . .
C01L C 0.39330(18) 0.5366(6) 0.6371(2) 0.0359(12) Uani 1 1 d . . . . .
H0AA H 0.385986 0.614829 0.614467 0.043 Uiso 1 1 calc R . . . .
HC H 0.386601 0.456430 0.615612 0.043 Uiso 1 1 calc R . . . .
C01M C 0.3127(2) 0.4195(8) 0.6064(3) 0.0482(16) Uani 1 1 d . . . . .
F01N F 0.2465(3) 0.6291(9) 0.2808(3) 0.089(3) Uani 0.75 1 d . . P . .
C01O C 0.43651(18) 0.5389(7) 0.6866(2) 0.0358(12) Uani 1 1 d . . . . .
H1AA H 0.450117 0.461770 0.687448 0.043 Uiso 1 1 calc R . . . .
HD H 0.449031 0.620292 0.687988 0.043 Uiso 1 1 calc R . . . .
C01P C 0.43211(18) -0.0008(7) 0.4340(2) 0.0370(12) Uani 1 1 d . . . . .
H01P H 0.444668 -0.080012 0.433904 0.044 Uiso 1 1 calc R . . . .
H01Q H 0.443864 0.078543 0.432329 0.044 Uiso 1 1 calc R . . . .
F01Q F 0.2716(2) 0.3280(8) 0.4049(3) 0.080(2) Uani 0.75 1 d . . P . .
F01R F 0.2031(2) 0.6510(8) 0.3091(3) 0.074(2) Uani 0.75 1 d . . P . .
C01S C 0.3265(2) 0.2438(8) 0.3648(3) 0.0525(18) Uani 1 1 d . . . . .
H01R H 0.349663 0.266030 0.401330 0.079 Uiso 1 1 calc GR . . . .
H01S H 0.307218 0.313945 0.350415 0.079 Uiso 1 1 calc GR . . . .
H01T H 0.333346 0.234501 0.342443 0.079 Uiso 1 1 calc GR . . . .
F01T F 0.2651(2) 0.4290(8) 0.4682(3) 0.0697(19) Uani 0.75 1 d . . P . .
C01U C 0.33269(17) 0.5373(7) 0.6263(3) 0.0378(13) Uani 1 1 d . . . . .
C01V C 0.3410(2) -0.2407(7) 0.4114(3) 0.0498(16) Uani 1 1 d . . . . .
H01U H 0.361420 -0.236944 0.409379 0.075 Uiso 1 1 calc GR . . . .
H01V H 0.324479 -0.317401 0.391513 0.075 Uiso 1 1 calc GR . . . .
H01W H 0.352710 -0.248041 0.448832 0.075 Uiso 1 1 calc GR . . . .
C01W C 0.3142(2) 0.6595(8) 0.6112(3) 0.0473(15) Uani 1 1 d . . . . .
C01X C 0.3327(3) 0.2887(9) 0.6204(4) 0.060(2) Uani 1 1 d . . . . .
H2AA H 0.343968 0.281132 0.603617 0.089 Uiso 1 1 calc GR . . . .
HE H 0.313835 0.217893 0.607546 0.089 Uiso 1 1 calc GR . . . .
HF H 0.353201 0.281929 0.659283 0.089 Uiso 1 1 calc GR . . . .
C01Y C 0.1752(2) 0.3251(10) 0.2477(4) 0.048(2) Uani 0.75 1 d . . P . .
H3AA H 0.158554 0.254360 0.239788 0.058 Uiso 0.75 1 calc R . P . .
C01Z C 0.2529(2) 0.5468(10) 0.5557(4) 0.060(2) Uani 1 1 d . . . . .
C020 C 0.3370(2) 0.7869(8) 0.6330(4) 0.059(2) Uani 1 1 d . . . . .
H02D H 0.351973 0.791206 0.671638 0.088 Uiso 1 1 calc GR . . . .
H02E H 0.319168 0.861637 0.615644 0.088 Uiso 1 1 calc GR . . . .
H02F H 0.354730 0.790145 0.625915 0.088 Uiso 1 1 calc GR . . . .
C021 C 0.2720(2) 0.4272(9) 0.5712(4) 0.057(2) Uani 1 1 d . . . . .
H021 H 0.257277 0.348291 0.557651 0.068 Uiso 1 1 calc R . . . .
C022 C 0.1969(3) 0.3163(10) 0.2327(3) 0.045(2) Uani 0.75 1 d . . P . .
H022 H 0.194990 0.240466 0.214337 0.054 Uiso 0.75 1 calc R . P . .
C023 C 0.2117(2) -0.0177(10) 0.3094(4) 0.062(2) Uani 1 1 d . . . . .
H02A H 0.204179 0.059832 0.318321 0.093 Uiso 1 1 calc GR . . . .
H02B H 0.206318 -0.097318 0.320251 0.093 Uiso 1 1 calc GR . . . .
H02C H 0.196909 -0.020048 0.270844 0.093 Uiso 1 1 calc GR . . . .
C024 C 0.2737(2) 0.6616(9) 0.5759(3) 0.0561(19) Uani 1 1 d . . . . .
H024 H 0.260544 0.743383 0.565687 0.067 Uiso 1 1 calc R . . . .
C025 C 0.2211(3) 0.4158(11) 0.2439(3) 0.047(2) Uani 0.75 1 d . . P . .
H025 H 0.236388 0.409175 0.234019 0.056 Uiso 0.75 1 calc R . P . .
C026 C 0.2015(3) 0.5358(11) 0.2847(5) 0.054(3) Uani 0.75 1 d . . P . .
C027 C 0.2232(3) 0.5270(13) 0.2698(4) 0.056(3) Uani 0.75 1 d . . P . .
C028 C 0.2087(2) 0.5495(13) 0.5171(4) 0.083(3) Uani 1 1 d . . . . .
H02G H 0.198282 0.502572 0.484300 0.125 Uiso 1 1 calc GR . . . .
H02H H 0.199664 0.640859 0.508530 0.125 Uiso 1 1 calc GR . . . .
H02I H 0.199667 0.506806 0.533809 0.125 Uiso 1 1 calc GR . . . .
C029 C 0.1769(3) 0.4321(13) 0.2736(4) 0.052(2) Uani 0.75 1 d . . P . .
H029 H 0.161847 0.436784 0.283901 0.062 Uiso 0.75 1 calc R . P . .


_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
Au01 F007 1.945(4) . ?
Au01 F009 1.890(4) . ?
Au01 O00B 2.045(5) . ?
Au01 C017 1.971(6) . ?
Au02 O00F 2.052(5) . ?
Au02 F00J 1.901(5) . ?
Au02 F00K 1.917(4) . ?
Au02 C00W 1.967(6) . ?
Te03 F006 1.853(4) . ?
Te03 F008 1.820(4) . ?
Te03 F00A 1.857(4) . ?
Te03 O00B 1.807(5) . ?
Te03 F00C 1.836(4) . ?
Te03 F00E 1.835(4) . ?
Te04 F00D 1.859(4) . ?
Te04 O00F 1.801(5) . ?
Te04 F00G 1.833(4) . ?
Te04 F00H 1.852(5) . ?
Te04 F00I 1.841(5) . ?
Te04 F00L 1.865(5) . ?
Te05 F00U 1.820(7) . ?
Te05 F00Y 1.840(7) . ?
Te05 F011 1.810(7) . ?
Te05 O01J 1.824(8) . ?
Te05 F01Q 1.786(7) . ?
Te05 F01T 1.803(7) . ?
N00M C00P 1.439(8) . ?
N00M C00W 1.325(7) . ?
N00M C01O 1.473(8) . ?
N00N C00R 1.437(7) . ?
N00N C017 1.318(7) . ?
N00N C01P 1.475(8) . ?
C00O C00P 1.375(8) . ?
C00O C015 1.406(8) . ?
C00O C018 1.509(8) . ?
C00P C00S 1.422(8) . ?
N00Q C017 1.336(8) . ?
N00Q C019 1.473(8) . ?
N00Q C01D 1.425(8) . ?
C00R C00T 1.403(8) . ?
C00R C00V 1.410(8) . ?
C00S C01A 1.503(8) . ?
C00S C01C 1.397(8) . ?
C00T C01B 1.394(8) . ?
C00T C01H 1.501(8) . ?
C00V C013 1.497(8) . ?
C00V C01F 1.404(8) . ?
C00W N00X 1.326(8) . ?
N00X C01L 1.472(8) . ?
N00X C01U 1.430(8) . ?
C00Z H00A 0.9800 . ?
C00Z H00B 0.9800 . ?
C00Z H00C 0.9800 . ?
C00Z C01E 1.494(8) . ?
C010 C016 1.501(9) . ?
C010 C01B 1.392(8) . ?
C010 C01F 1.399(8) . ?
C012 C01D 1.388(9) . ?
C012 C01G 1.406(9) . ?
C012 C01S 1.503(10) . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C014 C01D 1.405(9) . ?
C014 C01K 1.402(9) . ?
C014 C01V 1.509(10) . ?
C015 H015 0.9500 . ?
C015 C01E 1.408(8) . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C016 H01F 0.9800 . ?
C018 H01X 0.9800 . ?
C018 H01Y 0.9800 . ?
C018 H 0.9800 . ?
C019 H01G 0.9900 . ?
C019 H01H 0.9900 . ?
C019 C01P 1.528(9) . ?
C01A H01Z 0.9800 . ?
C01A HA 0.9800 . ?
C01A HB 0.9800 . ?
C01B H01I 0.9500 . ?
C01C H01 0.9500 . ?
C01C C01E 1.389(8) . ?
C01F H01J 0.9500 . ?
C01G H01K 0.9500 . ?
C01G C01I 1.383(11) . ?
C01H H01L 0.9800 . ?
C01H H01M 0.9800 . ?
C01H H01N 0.9800 . ?
C01I C01K 1.372(11) . ?
C01I C023 1.514(10) . ?
C01K H01O 0.9500 . ?
C01L H0AA 0.9900 . ?
C01L HC 0.9900 . ?
C01L C01O 1.533(9) . ?
C01M C01U 1.385(10) . ?
C01M C01X 1.504(12) . ?
C01M C021 1.409(10) . ?
F01N C027 1.354(12) . ?
C01O H1AA 0.9900 . ?
C01O HD 0.9900 . ?
C01P H01P 0.9900 . ?
C01P H01Q 0.9900 . ?
F01R C026 1.399(13) . ?
C01S H01R 0.9800 . ?
C01S H01S 0.9800 . ?
C01S H01T 0.9800 . ?
C01U C01W 1.399(10) . ?
C01V H01U 0.9800 . ?
C01V H01V 0.9800 . ?
C01V H01W 0.9800 . ?
C01W C020 1.518(11) . ?
C01W C024 1.397(10) . ?
C01X H2AA 0.9800 . ?
C01X HE 0.9800 . ?
C01X HF 0.9800 . ?
C01Y H3AA 0.9500 . ?
C01Y C022 1.374(14) . ?
C01Y C029 1.355(16) . ?
C01Z C021 1.386(13) . ?
C01Z C024 1.374(13) . ?
C01Z C028 1.527(11) . ?
C020 H02D 0.9800 . ?
C020 H02E 0.9800 . ?
C020 H02F 0.9800 . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C022 C025 1.358(13) . ?
C023 H02A 0.9800 . ?
C023 H02B 0.9800 . ?
C023 H02C 0.9800 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C027 1.385(17) . ?
C026 C027 1.368(17) . ?
C026 C029 1.404(15) . ?
C028 H02G 0.9800 . ?
C028 H02H 0.9800 . ?
C028 H02I 0.9800 . ?
C029 H029 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F007 Au01 O00B 88.32(18) . . ?
F007 Au01 C017 90.3(2) . . ?
F009 Au01 F007 179.05(17) . . ?
F009 Au01 O00B 90.92(18) . . ?
F009 Au01 C017 90.5(2) . . ?
C017 Au01 O00B 177.5(2) . . ?
F00J Au02 O00F 90.0(2) . . ?
F00J Au02 F00K 179.5(2) . . ?
F00J Au02 C00W 89.1(2) . . ?
F00K Au02 O00F 90.4(2) . . ?
F00K Au02 C00W 90.5(2) . . ?
C00W Au02 O00F 178.2(2) . . ?
F006 Te03 F00A 89.44(18) . . ?
F008 Te03 F006 170.8(2) . . ?
F008 Te03 F00A 89.99(19) . . ?
F008 Te03 F00C 84.96(19) . . ?
F008 Te03 F00E 90.1(2) . . ?
O00B Te03 F006 93.5(2) . . ?
O00B Te03 F008 95.7(2) . . ?
O00B Te03 F00A 94.45(19) . . ?
O00B Te03 F00C 178.9(2) . . ?
O00B Te03 F00E 92.7(2) . . ?
F00C Te03 F006 85.88(19) . . ?
F00C Te03 F00A 86.5(2) . . ?
F00E Te03 F006 89.32(19) . . ?
F00E Te03 F00A 172.8(2) . . ?
F00E Te03 F00C 86.3(2) . . ?
F00D Te04 F00L 90.2(2) . . ?
O00F Te04 F00D 95.0(2) . . ?
O00F Te04 F00G 92.5(2) . . ?
O00F Te04 F00H 94.5(2) . . ?
O00F Te04 F00I 178.9(2) . . ?
O00F Te04 F00L 94.7(3) . . ?
F00G Te04 F00D 172.5(2) . . ?
F00G Te04 F00H 89.8(2) . . ?
F00G Te04 F00I 86.5(3) . . ?
F00G Te04 F00L 88.9(2) . . ?
F00H Te04 F00D 90.0(2) . . ?
F00H Te04 F00L 170.8(2) . . ?
F00I Te04 F00D 86.1(2) . . ?
F00I Te04 F00H 85.3(2) . . ?
F00I Te04 F00L 85.4(2) . . ?
F00U Te05 F00Y 88.0(3) . . ?
F011 Te05 F00U 86.1(4) . . ?
F011 Te05 F00Y 90.0(4) . . ?
F011 Te05 O01J 91.6(4) . . ?
O01J Te05 F00U 177.6(4) . . ?
O01J Te05 F00Y 92.5(3) . . ?
F01Q Te05 F00U 88.5(4) . . ?
F01Q Te05 F00Y 89.8(3) . . ?
F01Q Te05 F011 174.6(4) . . ?
F01Q Te05 O01J 93.9(5) . . ?
F01Q Te05 F01T 89.3(4) . . ?
F01T Te05 F00U 87.6(4) . . ?
F01T Te05 F00Y 175.5(3) . . ?
F01T Te05 F011 90.4(4) . . ?
F01T Te05 O01J 92.0(4) . . ?
Te03 O00B Au01 122.1(2) . . ?
Te04 O00F Au02 123.2(3) . . ?
C00P N00M C01O 122.5(5) . . ?
C00W N00M C00P 126.5(5) . . ?
C00W N00M C01O 111.0(5) . . ?
C00R N00N C01P 123.7(5) . . ?
C017 N00N C00R 125.2(5) . . ?
C017 N00N C01P 110.7(5) . . ?
C00P C00O C015 118.8(5) . . ?
C00P C00O C018 121.4(5) . . ?
C015 C00O C018 119.8(5) . . ?
C00O C00P N00M 119.3(5) . . ?
C00O C00P C00S 122.3(5) . . ?
C00S C00P N00M 118.3(5) . . ?
C017 N00Q C019 109.4(5) . . ?
C017 N00Q C01D 123.6(5) . . ?
C01D N00Q C019 126.3(5) . . ?
C00T C00R N00N 119.1(5) . . ?
C00T C00R C00V 122.6(5) . . ?
C00V C00R N00N 118.3(5) . . ?
C00P C00S C01A 121.4(5) . . ?
C01C C00S C00P 117.1(5) . . ?
C01C C00S C01A 121.4(6) . . ?
C00R C00T C01H 120.9(5) . . ?
C01B C00T C00R 117.8(5) . . ?
C01B C00T C01H 121.3(5) . . ?
C00R C00V C013 121.7(5) . . ?
C01F C00V C00R 116.9(5) . . ?
C01F C00V C013 121.3(5) . . ?
N00M C00W Au02 121.3(4) . . ?
N00M C00W N00X 112.6(5) . . ?
N00X C00W Au02 126.1(4) . . ?
C00W N00X C01L 109.9(5) . . ?
C00W N00X C01U 127.2(5) . . ?
C01U N00X C01L 122.9(5) . . ?
H00A C00Z H00B 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
C01E C00Z H00A 109.5 . . ?
C01E C00Z H00B 109.5 . . ?
C01E C00Z H00C 109.5 . . ?
C01B C010 C016 121.1(5) . . ?
C01B C010 C01F 119.0(5) . . ?
C01F C010 C016 119.9(6) . . ?
C01D C012 C01G 117.0(7) . . ?
C01D C012 C01S 121.8(6) . . ?
C01G C012 C01S 121.1(7) . . ?
C00V C013 H01A 109.5 . . ?
C00V C013 H01B 109.5 . . ?
C00V C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C01D C014 C01V 122.3(6) . . ?
C01K C014 C01D 117.5(6) . . ?
C01K C014 C01V 120.2(7) . . ?
C00O C015 H015 119.6 . . ?
C00O C015 C01E 120.8(5) . . ?
C01E C015 H015 119.6 . . ?
C010 C016 H01D 109.5 . . ?
C010 C016 H01E 109.5 . . ?
C010 C016 H01F 109.5 . . ?
H01D C016 H01E 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
N00N C017 Au01 123.6(4) . . ?
N00N C017 N00Q 112.9(5) . . ?
N00Q C017 Au01 123.5(4) . . ?
C00O C018 H01X 109.5 . . ?
C00O C018 H01Y 109.5 . . ?
C00O C018 H 109.5 . . ?
H01X C018 H01Y 109.5 . . ?
H01X C018 H 109.5 . . ?
H01Y C018 H 109.5 . . ?
N00Q C019 H01G 111.0 . . ?
N00Q C019 H01H 111.0 . . ?
N00Q C019 C01P 104.0(5) . . ?
H01G C019 H01H 109.0 . . ?
C01P C019 H01G 111.0 . . ?
C01P C019 H01H 111.0 . . ?
C00S C01A H01Z 109.5 . . ?
C00S C01A HA 109.5 . . ?
C00S C01A HB 109.5 . . ?
H01Z C01A HA 109.5 . . ?
H01Z C01A HB 109.5 . . ?
HA C01A HB 109.5 . . ?
C00T C01B H01I 119.1 . . ?
C010 C01B C00T 121.7(5) . . ?
C010 C01B H01I 119.1 . . ?
C00S C01C H01 118.9 . . ?
C01E C01C C00S 122.3(6) . . ?
C01E C01C H01 118.9 . . ?
C012 C01D N00Q 118.5(6) . . ?
C012 C01D C014 122.6(6) . . ?
C014 C01D N00Q 118.8(6) . . ?
C015 C01E C00Z 120.5(5) . . ?
C01C C01E C00Z 120.8(5) . . ?
C01C C01E C015 118.7(5) . . ?
C00V C01F H01J 119.1 . . ?
C010 C01F C00V 121.8(6) . . ?
C010 C01F H01J 119.1 . . ?
C012 C01G H01K 119.1 . . ?
C01I C01G C012 121.9(7) . . ?
C01I C01G H01K 119.1 . . ?
C00T C01H H01L 109.5 . . ?
C00T C01H H01M 109.5 . . ?
C00T C01H H01N 109.5 . . ?
H01L C01H H01M 109.5 . . ?
H01L C01H H01N 109.5 . . ?
H01M C01H H01N 109.5 . . ?
C01G C01I C023 119.6(7) . . ?
C01K C01I C01G 119.6(6) . . ?
C01K C01I C023 120.8(7) . . ?
C014 C01K H01O 119.3 . . ?
C01I C01K C014 121.4(7) . . ?
C01I C01K H01O 119.3 . . ?
N00X C01L H0AA 111.0 . . ?
N00X C01L HC 111.0 . . ?
N00X C01L C01O 104.0(5) . . ?
H0AA C01L HC 109.0 . . ?
C01O C01L H0AA 111.0 . . ?
C01O C01L HC 111.0 . . ?
C01U C01M C01X 122.7(7) . . ?
C01U C01M C021 116.6(8) . . ?
C021 C01M C01X 120.7(7) . . ?
N00M C01O C01L 102.4(5) . . ?
N00M C01O H1AA 111.3 . . ?
N00M C01O HD 111.3 . . ?
C01L C01O H1AA 111.3 . . ?
C01L C01O HD 111.3 . . ?
H1AA C01O HD 109.2 . . ?
N00N C01P C019 102.7(5) . . ?
N00N C01P H01P 111.2 . . ?
N00N C01P H01Q 111.2 . . ?
C019 C01P H01P 111.2 . . ?
C019 C01P H01Q 111.2 . . ?
H01P C01P H01Q 109.1 . . ?
C012 C01S H01R 109.5 . . ?
C012 C01S H01S 109.5 . . ?
C012 C01S H01T 109.5 . . ?
H01R C01S H01S 109.5 . . ?
H01R C01S H01T 109.5 . . ?
H01S C01S H01T 109.5 . . ?
C01M C01U N00X 119.4(6) . . ?
C01M C01U C01W 122.9(6) . . ?
C01W C01U N00X 117.4(6) . . ?
C014 C01V H01U 109.5 . . ?
C014 C01V H01V 109.5 . . ?
C014 C01V H01W 109.5 . . ?
H01U C01V H01V 109.5 . . ?
H01U C01V H01W 109.5 . . ?
H01V C01V H01W 109.5 . . ?
C01U C01W C020 121.4(6) . . ?
C024 C01W C01U 118.1(7) . . ?
C024 C01W C020 120.4(7) . . ?
C01M C01X H2AA 109.5 . . ?
C01M C01X HE 109.5 . . ?
C01M C01X HF 109.5 . . ?
H2AA C01X HE 109.5 . . ?
H2AA C01X HF 109.5 . . ?
HE C01X HF 109.5 . . ?
C022 C01Y H3AA 119.2 . . ?
C029 C01Y H3AA 119.2 . . ?
C029 C01Y C022 121.6(9) . . ?
C021 C01Z C028 119.6(9) . . ?
C024 C01Z C021 119.8(7) . . ?
C024 C01Z C028 120.6(9) . . ?
C01W C020 H02D 109.5 . . ?
C01W C020 H02E 109.5 . . ?
C01W C020 H02F 109.5 . . ?
H02D C020 H02E 109.5 . . ?
H02D C020 H02F 109.5 . . ?
H02E C020 H02F 109.5 . . ?
C01M C021 H021 119.1 . . ?
C01Z C021 C01M 121.8(8) . . ?
C01Z C021 H021 119.1 . . ?
C01Y C022 H022 119.9 . . ?
C025 C022 C01Y 120.2(10) . . ?
C025 C022 H022 119.9 . . ?
C01I C023 H02A 109.5 . . ?
C01I C023 H02B 109.5 . . ?
C01I C023 H02C 109.5 . . ?
H02A C023 H02B 109.5 . . ?
H02A C023 H02C 109.5 . . ?
H02B C023 H02C 109.5 . . ?
C01W C024 H024 119.6 . . ?
C01Z C024 C01W 120.7(8) . . ?
C01Z C024 H024 119.6 . . ?
C022 C025 H025 120.2 . . ?
C022 C025 C027 119.6(9) . . ?
C027 C025 H025 120.2 . . ?
F01R C026 C029 120.7(11) . . ?
C027 C026 F01R 119.3(10) . . ?
C027 C026 C029 120.0(11) . . ?
F01N C027 C025 121.2(10) . . ?
F01N C027 C026 118.6(11) . . ?
C026 C027 C025 120.2(9) . . ?
C01Z C028 H02G 109.5 . . ?
C01Z C028 H02H 109.5 . . ?
C01Z C028 H02I 109.5 . . ?
H02G C028 H02H 109.5 . . ?
H02G C028 H02I 109.5 . . ?
H02H C028 H02I 109.5 . . ?
C01Y C029 C026 118.4(10) . . ?
C01Y C029 H029 120.8 . . ?
C026 C029 H029 120.8 . . ?

_olex2_date_sample_data_collection 2018-06-05
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems 700 Cryostream'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id ME213
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
