# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_hannad3x
_database_code_depnum_ccdc_archive 'CCDC 1973007'
loop_
_audit_author_name
_audit_author_address
'David Hughes'
;UEA, Norwich
United Kingdom
;
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '[Cl Au C8H3N-Ph-1,-C5NH3-Me-1,-Ph-3,-Me-7)]'
_chemical_formula_moiety         'C27 H22 Au Cl N2'
_chemical_formula_sum            'C27 H22 Au Cl N2'
_chemical_formula_weight         606.88

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6080(2)
_cell_length_b                   12.09080(10)
_cell_length_c                   14.8143(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.984(2)
_cell_angle_gamma                90
_cell_volume                     2275.77(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    39966
_cell_measurement_theta_min      2.2140
_cell_measurement_theta_max      34.0680

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    6.598
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.45490
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000

_diffrn_reflns_number            82534
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.237
_diffrn_reflns_theta_max         29.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6634
_reflns_number_gt                6115
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2018/3 (Sheldrick, 2015b) and WINGX (Farrugia, 2012)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+4.3228P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6634
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0566
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Au Au 0.44191(2) 0.51432(2) 0.69744(2) 0.01407(4) Uani 1 1 d . . . . .
Cl Cl 0.58141(6) 0.39991(6) 0.77703(5) 0.02426(15) Uani 1 1 d . . . . .
N1 N 0.20423(18) 0.73519(19) 0.51740(17) 0.0157(4) Uani 1 1 d . . . . .
C2 C 0.1840(2) 0.7388(2) 0.6013(2) 0.0160(5) Uani 1 1 d . . . . .
C3 C 0.0999(2) 0.8002(2) 0.6057(2) 0.0185(5) Uani 1 1 d . . . . .
H3 H 0.085906 0.803978 0.662657 0.022 Uiso 1 1 calc R U . . .
C4 C 0.0374(2) 0.8558(3) 0.5240(2) 0.0219(6) Uani 1 1 d . . . . .
H4 H -0.020028 0.896590 0.525092 0.026 Uiso 1 1 calc R U . . .
C5 C 0.0604(2) 0.8506(3) 0.4401(2) 0.0212(6) Uani 1 1 d . . . . .
H5 H 0.017681 0.888186 0.385306 0.025 Uiso 1 1 calc R U . . .
C6 C 0.1457(2) 0.7906(2) 0.4362(2) 0.0194(6) Uani 1 1 d . . . . .
C7 C 0.1745(3) 0.7906(3) 0.3481(2) 0.0244(6) Uani 1 1 d . . . . .
H7A H 0.232976 0.839518 0.357736 0.037 Uiso 1 1 calc R U . . .
H7B H 0.115507 0.815136 0.293558 0.037 Uiso 1 1 calc R U . . .
H7C H 0.193706 0.717043 0.336331 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2588(2) 0.6685(2) 0.67349(19) 0.0146(5) Uani 1 1 d . . . . .
C9 C 0.3233(2) 0.6171(2) 0.63450(19) 0.0152(5) Uani 1 1 d . . . . .
C10 C 0.2964(2) 0.6587(2) 0.53070(19) 0.0165(5) Uani 1 1 d . . . . .
C11 C 0.2627(2) 0.6664(2) 0.77432(19) 0.0160(5) Uani 1 1 d . . . . .
C12 C 0.2702(3) 0.7656(3) 0.8244(2) 0.0239(6) Uani 1 1 d . . . . .
H12 H 0.272171 0.832030 0.793446 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2747(3) 0.7672(3) 0.9195(2) 0.0270(7) Uani 1 1 d . . . . .
H13 H 0.279467 0.834200 0.951684 0.032 Uiso 1 1 calc R U . . .
C14 C 0.2722(2) 0.6688(3) 0.9662(2) 0.0234(6) Uani 1 1 d . . . . .
H14 H 0.275840 0.669266 1.030106 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2641(2) 0.5694(3) 0.9173(2) 0.0229(6) Uani 1 1 d . . . . .
H15 H 0.261030 0.503253 0.948230 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2606(2) 0.5682(2) 0.8226(2) 0.0195(6) Uani 1 1 d . . . . .
H16 H 0.256908 0.501036 0.790976 0.023 Uiso 1 1 calc R U . . .
C21 C 0.3886(2) 0.7282(2) 0.5244(2) 0.0186(5) Uani 1 1 d . . . . .
C22 C 0.4263(3) 0.7212(3) 0.4490(2) 0.0247(6) Uani 1 1 d . . . . .
H22 H 0.396959 0.670603 0.399263 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5078(3) 0.7894(3) 0.4477(3) 0.0302(7) Uani 1 1 d . . . . .
H23 H 0.533431 0.783436 0.397550 0.036 Uiso 1 1 calc R U . . .
C24 C 0.5513(3) 0.8661(3) 0.5200(3) 0.0327(8) Uani 1 1 d . . . . .
H24 H 0.605205 0.912179 0.517955 0.039 Uiso 1 1 calc R U . . .
C25 C 0.5141(3) 0.8742(3) 0.5966(3) 0.0310(7) Uani 1 1 d . . . . .
H25 H 0.543279 0.925217 0.645932 0.037 Uiso 1 1 calc R U . . .
C26 C 0.4330(3) 0.8052(3) 0.5977(2) 0.0235(6) Uani 1 1 d . . . . .
H26 H 0.407938 0.810408 0.648247 0.028 Uiso 1 1 calc R U . . .
C31 C 0.2606(2) 0.5601(2) 0.46198(19) 0.0188(5) Uani 1 1 d . . . . .
N32 N 0.1570(2) 0.5451(2) 0.4205(2) 0.0268(6) Uani 1 1 d . . . . .
C33 C 0.1218(3) 0.4571(3) 0.3607(3) 0.0326(7) Uani 1 1 d . . . . .
C34 C 0.1891(3) 0.3836(3) 0.3414(2) 0.0333(8) Uani 1 1 d . . . . .
H34 H 0.162754 0.325118 0.298799 0.040 Uiso 1 1 calc R U . . .
C35 C 0.2961(3) 0.3982(3) 0.3861(2) 0.0275(7) Uani 1 1 d . . . . .
H35 H 0.342810 0.348831 0.374657 0.033 Uiso 1 1 calc R U . . .
C36 C 0.3337(3) 0.4872(3) 0.4483(2) 0.0233(6) Uani 1 1 d . . . . .
H36 H 0.405589 0.497882 0.480058 0.028 Uiso 1 1 calc R U . . .
C37 C 0.0058(3) 0.4465(4) 0.3174(4) 0.0519(11) Uani 1 1 d . . . . .
H37A H -0.022163 0.435071 0.367721 0.078 Uiso 1 1 calc R U . . .
H37B H -0.012148 0.384657 0.273899 0.078 Uiso 1 1 calc R U . . .
H37C H -0.023498 0.512859 0.282628 0.078 Uiso 1 1 calc R U . . .


_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
Au C9 1.986(3) . ?
Au Cl 2.3031(7) . ?
N1 C6 1.358(3) . ?
N1 C2 1.367(4) . ?
N1 C10 1.514(4) . ?
C2 C3 1.385(4) . ?
C2 C8 1.457(4) . ?
C3 C4 1.380(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.491(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.360(4) . ?
C8 C11 1.476(4) . ?
C9 C10 1.532(4) . ?
C10 C31 1.530(4) . ?
C10 C21 1.541(4) . ?
C11 C16 1.391(4) . ?
C11 C12 1.395(4) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C22 1.389(4) . ?
C21 C26 1.393(4) . ?
C22 C23 1.388(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.402(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 N32 1.333(4) . ?
C31 C36 1.397(4) . ?
N32 C33 1.358(5) . ?
C33 C34 1.378(6) . ?
C33 C37 1.481(6) . ?
C34 C35 1.378(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.390(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
C9 Au Cl 177.29(8) . . ?
C6 N1 C2 123.0(2) . . ?
C6 N1 C10 127.8(2) . . ?
C2 N1 C10 109.2(2) . . ?
N1 C2 C3 119.9(2) . . ?
N1 C2 C8 109.5(2) . . ?
C3 C2 C8 130.6(3) . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
N1 C6 C5 117.1(3) . . ?
N1 C6 C7 121.3(3) . . ?
C5 C6 C7 121.5(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C2 110.0(2) . . ?
C9 C8 C11 128.9(2) . . ?
C2 C8 C11 121.0(2) . . ?
C8 C9 C10 108.5(2) . . ?
C8 C9 Au 128.7(2) . . ?
C10 C9 Au 122.57(19) . . ?
N1 C10 C31 109.8(2) . . ?
N1 C10 C9 102.7(2) . . ?
C31 C10 C9 108.5(2) . . ?
N1 C10 C21 108.3(2) . . ?
C31 C10 C21 117.2(2) . . ?
C9 C10 C21 109.5(2) . . ?
C16 C11 C12 118.1(3) . . ?
C16 C11 C8 122.3(3) . . ?
C12 C11 C8 119.6(3) . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C22 C21 C26 119.1(3) . . ?
C22 C21 C10 124.0(3) . . ?
C26 C21 C10 116.9(3) . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 119.1(3) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C21 121.1(3) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
N32 C31 C36 122.6(3) . . ?
N32 C31 C10 116.4(3) . . ?
C36 C31 C10 120.9(3) . . ?
C31 N32 C33 118.4(3) . . ?
N32 C33 C34 122.3(3) . . ?
N32 C33 C37 115.0(4) . . ?
C34 C33 C37 122.6(4) . . ?
C35 C34 C33 119.0(3) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 119.5(3) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C31 118.2(3) . . ?
C35 C36 H36 120.9 . . ?
C31 C36 H36 120.9 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 0.7(4) . . . . ?
C10 N1 C2 C3 -177.4(3) . . . . ?
C6 N1 C2 C8 178.5(3) . . . . ?
C10 N1 C2 C8 0.4(3) . . . . ?
N1 C2 C3 C4 0.7(4) . . . . ?
C8 C2 C3 C4 -176.6(3) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C2 N1 C6 C5 -1.7(4) . . . . ?
C10 N1 C6 C5 176.0(3) . . . . ?
C2 N1 C6 C7 175.9(3) . . . . ?
C10 N1 C6 C7 -6.4(4) . . . . ?
C4 C5 C6 N1 1.5(4) . . . . ?
C4 C5 C6 C7 -176.2(3) . . . . ?
N1 C2 C8 C9 -2.4(3) . . . . ?
C3 C2 C8 C9 175.1(3) . . . . ?
N1 C2 C8 C11 173.2(2) . . . . ?
C3 C2 C8 C11 -9.3(5) . . . . ?
C2 C8 C9 C10 3.3(3) . . . . ?
C11 C8 C9 C10 -171.8(3) . . . . ?
C2 C8 C9 Au 178.6(2) . . . . ?
C11 C8 C9 Au 3.5(5) . . . . ?
C6 N1 C10 C31 -61.2(4) . . . . ?
C2 N1 C10 C31 116.7(2) . . . . ?
C6 N1 C10 C9 -176.5(3) . . . . ?
C2 N1 C10 C9 1.5(3) . . . . ?
C6 N1 C10 C21 67.8(4) . . . . ?
C2 N1 C10 C21 -114.3(2) . . . . ?
C8 C9 C10 N1 -2.9(3) . . . . ?
Au C9 C10 N1 -178.60(18) . . . . ?
C8 C9 C10 C31 -119.1(3) . . . . ?
Au C9 C10 C31 65.3(3) . . . . ?
C8 C9 C10 C21 111.9(3) . . . . ?
Au C9 C10 C21 -63.7(3) . . . . ?
C9 C8 C11 C16 -55.6(4) . . . . ?
C2 C8 C11 C16 129.7(3) . . . . ?
C9 C8 C11 C12 123.4(3) . . . . ?
C2 C8 C11 C12 -51.3(4) . . . . ?
C16 C11 C12 C13 -0.5(5) . . . . ?
C8 C11 C12 C13 -179.5(3) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C13 C14 C15 C16 1.2(5) . . . . ?
C14 C15 C16 C11 -1.5(5) . . . . ?
C12 C11 C16 C15 1.1(4) . . . . ?
C8 C11 C16 C15 -179.8(3) . . . . ?
N1 C10 C21 C22 -111.3(3) . . . . ?
C31 C10 C21 C22 13.5(4) . . . . ?
C9 C10 C21 C22 137.5(3) . . . . ?
N1 C10 C21 C26 66.3(3) . . . . ?
C31 C10 C21 C26 -169.0(3) . . . . ?
C9 C10 C21 C26 -44.9(3) . . . . ?
C26 C21 C22 C23 0.6(5) . . . . ?
C10 C21 C22 C23 178.1(3) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?
C22 C23 C24 C25 1.0(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C24 C25 C26 C21 0.1(5) . . . . ?
C22 C21 C26 C25 -0.2(5) . . . . ?
C10 C21 C26 C25 -177.8(3) . . . . ?
N1 C10 C31 N32 -14.0(3) . . . . ?
C9 C10 C31 N32 97.5(3) . . . . ?
C21 C10 C31 N32 -138.0(3) . . . . ?
N1 C10 C31 C36 169.2(3) . . . . ?
C9 C10 C31 C36 -79.3(3) . . . . ?
C21 C10 C31 C36 45.2(4) . . . . ?
C36 C31 N32 C33 -1.8(5) . . . . ?
C10 C31 N32 C33 -178.5(3) . . . . ?
C31 N32 C33 C34 -0.3(5) . . . . ?
C31 N32 C33 C37 -179.9(3) . . . . ?
N32 C33 C34 C35 1.7(5) . . . . ?
C37 C33 C34 C35 -178.8(4) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C34 C35 C36 C31 -1.0(5) . . . . ?
N32 C31 C36 C35 2.5(4) . . . . ?
C10 C31 C36 C35 179.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 Cl 0.93 2.96 3.692(3) 136.2 2_556 yes
C7 H7C N32 0.96 2.56 3.194(4) 123.4 . yes
C34 H34 Cl 0.93 2.91 3.716(4) 145.6 4_565 yes

_refine_diff_density_max         1.492
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.124

####################################################################### 
# 
# 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_hd1b
_database_code_depnum_ccdc_archive 'CCDC 1973008'
loop_
_audit_author_name
_audit_author_address
'David Hughes'
;UEA, Norwich
United Kingdom
;
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     
'[Au Cl3 (Ph-1,MePyr-1,Ph-3,7-Me-pyridoindolium)], CH2Cl2'
_chemical_formula_moiety         'C27 H22 Au Cl3 N2, C H2 Cl2'
_chemical_formula_sum            'C28 H24 Au Cl5 N2'
_chemical_formula_weight         762.71

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   10.7752(2)
_cell_length_b                   14.9805(3)
_cell_length_c                   17.3390(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.371(2)
_cell_angle_gamma                90
_cell_volume                     2781.54(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    140.2(9)
_cell_measurement_reflns_used    18216
_cell_measurement_theta_min      3.3590
_cell_measurement_theta_max      32.8270

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    5.790
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
 Empirical absorption correction using spherical harmonics,
  implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      140(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_detector_area_resol_mean 16.0050

_diffrn_reflns_number            53936
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.594
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8091
_reflns_number_gt                7083
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2018/3 (Sheldrick, 2015b) and WINGX (Farrugia, 2012)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0186P)²+2.6479P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8091
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0484
_refine_ls_wR_factor_gt          0.0467
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Au Au 0.21547(2) 0.60742(2) 0.29008(2) 0.01729(3) Uani 1 1 d . . . . .
Cl1 Cl 0.41389(6) 0.57632(5) 0.26400(3) 0.02603(13) Uani 1 1 d . . . . .
Cl2 Cl 0.01630(6) 0.61823(5) 0.32352(4) 0.02808(13) Uani 1 1 d . . . . .
Cl3 Cl 0.14108(7) 0.59504(5) 0.15788(3) 0.03105(15) Uani 1 1 d . . . . .
N1 N 0.35007(19) 0.69497(13) 0.51945(11) 0.0181(4) Uani 1 1 d . . . . .
C2 C 0.3229(2) 0.60737(16) 0.53217(13) 0.0189(4) Uani 1 1 d . . . . .
C3 C 0.3410(3) 0.57280(18) 0.60619(14) 0.0244(5) Uani 1 1 d . . . . .
H3 H 0.323128 0.513283 0.615489 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3863(3) 0.62871(19) 0.66643(15) 0.0295(6) Uani 1 1 d . . . . .
H4 H 0.398332 0.606877 0.716920 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4139(3) 0.71701(19) 0.65182(14) 0.0277(6) Uani 1 1 d . . . . .
H5 H 0.444091 0.753999 0.692730 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3971(2) 0.75105(17) 0.57684(14) 0.0221(5) Uani 1 1 d . . . . .
C7 C 0.4297(3) 0.84507(18) 0.56051(15) 0.0283(6) Uani 1 1 d . . . . .
H7A H 0.366569 0.870085 0.523289 0.042 Uiso 1 1 calc R U . . .
H7B H 0.508823 0.846714 0.540030 0.042 Uiso 1 1 calc R U . . .
H7C H 0.434624 0.879123 0.607649 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2789(2) 0.56455(16) 0.45902(13) 0.0179(4) Uani 1 1 d . . . . .
C9 C 0.2809(2) 0.62475(15) 0.40186(13) 0.0173(4) Uani 1 1 d . . . . .
C10 C 0.3258(2) 0.71601(15) 0.43340(13) 0.0170(4) Uani 1 1 d . . . . .
C11 C 0.2347(2) 0.47155(15) 0.45275(13) 0.0191(5) Uani 1 1 d . . . . .
C12 C 0.2830(3) 0.41237(17) 0.40135(15) 0.0246(5) Uani 1 1 d . . . . .
H12 H 0.345874 0.430984 0.372373 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2372(3) 0.32587(18) 0.39350(16) 0.0324(6) Uani 1 1 d . . . . .
H13 H 0.270641 0.286159 0.360135 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1415(3) 0.29865(18) 0.43542(17) 0.0354(7) Uani 1 1 d . . . . .
H14 H 0.109383 0.241191 0.429003 0.042 Uiso 1 1 calc R U . . .
C15 C 0.0938(3) 0.35664(19) 0.48671(16) 0.0311(6) Uani 1 1 d . . . . .
H15 H 0.030173 0.338108 0.515109 0.037 Uiso 1 1 calc R U . . .
C16 C 0.1412(2) 0.44248(17) 0.49567(14) 0.0232(5) Uani 1 1 d . . . . .
H16 H 0.109898 0.481047 0.530840 0.028 Uiso 1 1 calc R U . . .
C21 C 0.4478(2) 0.74783(17) 0.40477(13) 0.0192(5) Uani 1 1 d . . . . .
C22 C 0.4622(3) 0.83300(19) 0.37632(14) 0.0264(5) Uani 1 1 d . . . . .
H22 H 0.395712 0.872898 0.373321 0.032 Uiso 1 1 calc R U . . .
C23 C 0.5754(3) 0.8594(2) 0.35218(17) 0.0374(7) Uani 1 1 d . . . . .
H23 H 0.585120 0.917035 0.333946 0.045 Uiso 1 1 calc R U . . .
C24 C 0.6735(3) 0.7994(3) 0.35539(18) 0.0427(8) Uani 1 1 d . . . . .
H24 H 0.748444 0.816332 0.337762 0.051 Uiso 1 1 calc R U . . .
C25 C 0.6606(3) 0.7152(2) 0.38444(18) 0.0391(7) Uani 1 1 d . . . . .
H25 H 0.727222 0.675437 0.387376 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5484(2) 0.68958(19) 0.40938(15) 0.0271(6) Uani 1 1 d . . . . .
H26 H 0.540321 0.632580 0.429482 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2145(2) 0.77954(15) 0.41658(14) 0.0186(5) Uani 1 1 d . . . . .
N32 N 0.1907(2) 0.79739(14) 0.34052(12) 0.0228(4) Uani 1 1 d . . . . .
C35 C 0.0381(3) 0.86096(19) 0.4467(2) 0.0346(7) Uani 1 1 d . . . . .
H35 H -0.012477 0.883335 0.482322 0.041 Uiso 1 1 calc R U . . .
C36 C 0.1413(2) 0.80897(17) 0.47168(16) 0.0256(5) Uani 1 1 d . . . . .
H36 H 0.160381 0.794489 0.523806 0.031 Uiso 1 1 calc R U . . .
C33 C 0.0890(3) 0.84594(18) 0.31668(17) 0.0297(6) Uani 1 1 d . . . . .
C34 C 0.0113(3) 0.87910(18) 0.3691(2) 0.0351(7) Uani 1 1 d . . . . .
H34 H -0.058185 0.913304 0.351651 0.042 Uiso 1 1 calc R U . . .
C37 C 0.0630(3) 0.8614(2) 0.23167(19) 0.0469(9) Uani 1 1 d . . . . .
H37A H 0.055185 0.804986 0.205238 0.070 Uiso 1 1 calc R U . . .
H37B H 0.130321 0.894710 0.213871 0.070 Uiso 1 1 calc R U . . .
H37C H -0.013435 0.894318 0.221039 0.070 Uiso 1 1 calc R U . . .
C51 C 0.8162(3) 0.5739(2) 0.15623(18) 0.0355(7) Uani 1 1 d . . . . .
H51A H 0.873174 0.526131 0.173842 0.043 Uiso 1 1 calc R U . . .
H51B H 0.861735 0.629782 0.161871 0.043 Uiso 1 1 calc R U . . .
Cl52 Cl 0.76115(8) 0.55702(6) 0.05715(5) 0.04512(19) Uani 1 1 d . . . . .
Cl53 Cl 0.69351(8) 0.57645(9) 0.21330(5) 0.0634(3) Uani 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
Au C9 2.004(2) . ?
Au Cl1 2.2819(7) . ?
Au Cl2 2.2900(7) . ?
Au Cl3 2.3502(6) . ?
N1 C6 1.357(3) . ?
N1 C2 1.368(3) . ?
N1 C10 1.519(3) . ?
C2 C3 1.378(3) . ?
C2 C8 1.453(3) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.486(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.342(3) . ?
C8 C11 1.472(3) . ?
C9 C10 1.531(3) . ?
C10 C21 1.533(3) . ?
C10 C31 1.533(3) . ?
C11 C16 1.388(3) . ?
C11 C12 1.398(3) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C22 1.383(4) . ?
C21 C26 1.387(4) . ?
C22 C23 1.390(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 N32 1.342(3) . ?
C31 C36 1.377(3) . ?
N32 C33 1.342(3) . ?
C35 C34 1.372(5) . ?
C35 C36 1.387(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C33 C34 1.394(4) . ?
C33 C37 1.488(4) . ?
C34 H34 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C51 Cl53 1.737(3) . ?
C51 Cl52 1.772(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 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
C9 Au Cl1 88.94(7) . . ?
C9 Au Cl2 89.13(7) . . ?
Cl1 Au Cl2 171.72(2) . . ?
C9 Au Cl3 176.99(7) . . ?
Cl1 Au Cl3 90.93(2) . . ?
Cl2 Au Cl3 91.42(2) . . ?
C6 N1 C2 123.0(2) . . ?
C6 N1 C10 127.0(2) . . ?
C2 N1 C10 109.92(18) . . ?
N1 C2 C3 120.0(2) . . ?
N1 C2 C8 109.7(2) . . ?
C3 C2 C8 130.2(2) . . ?
C2 C3 C4 118.5(2) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
N1 C6 C5 117.3(2) . . ?
N1 C6 C7 121.6(2) . . ?
C5 C6 C7 121.1(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C2 108.5(2) . . ?
C9 C8 C11 127.8(2) . . ?
C2 C8 C11 123.6(2) . . ?
C8 C9 C10 111.5(2) . . ?
C8 C9 Au 126.48(18) . . ?
C10 C9 Au 121.63(16) . . ?
N1 C10 C9 100.30(17) . . ?
N1 C10 C21 108.79(18) . . ?
C9 C10 C21 114.24(19) . . ?
N1 C10 C31 111.19(18) . . ?
C9 C10 C31 106.08(19) . . ?
C21 C10 C31 115.25(19) . . ?
C16 C11 C12 119.1(2) . . ?
C16 C11 C8 120.4(2) . . ?
C12 C11 C8 120.5(2) . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C22 C21 C26 118.9(2) . . ?
C22 C21 C10 122.5(2) . . ?
C26 C21 C10 118.6(2) . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
N32 C31 C36 123.8(2) . . ?
N32 C31 C10 111.7(2) . . ?
C36 C31 C10 124.3(2) . . ?
C33 N32 C31 118.1(2) . . ?
C34 C35 C36 119.4(3) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C31 C36 C35 117.7(3) . . ?
C31 C36 H36 121.2 . . ?
C35 C36 H36 121.2 . . ?
N32 C33 C34 121.4(3) . . ?
N32 C33 C37 116.6(3) . . ?
C34 C33 C37 122.0(3) . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Cl53 C51 Cl52 111.19(17) . . ?
Cl53 C51 H51A 109.4 . . ?
Cl52 C51 H51A 109.4 . . ?
Cl53 C51 H51B 109.4 . . ?
Cl52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 1.2(4) . . . . ?
C10 N1 C2 C3 178.4(2) . . . . ?
C6 N1 C2 C8 -177.8(2) . . . . ?
C10 N1 C2 C8 -0.5(3) . . . . ?
N1 C2 C3 C4 0.2(4) . . . . ?
C8 C2 C3 C4 179.0(3) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C2 N1 C6 C5 -2.0(4) . . . . ?
C10 N1 C6 C5 -178.8(2) . . . . ?
C2 N1 C6 C7 177.8(2) . . . . ?
C10 N1 C6 C7 1.1(4) . . . . ?
C4 C5 C6 N1 1.5(4) . . . . ?
C4 C5 C6 C7 -178.4(3) . . . . ?
N1 C2 C8 C9 0.9(3) . . . . ?
C3 C2 C8 C9 -177.9(3) . . . . ?
N1 C2 C8 C11 -176.3(2) . . . . ?
C3 C2 C8 C11 4.9(4) . . . . ?
C2 C8 C9 C10 -1.0(3) . . . . ?
C11 C8 C9 C10 176.1(2) . . . . ?
C2 C8 C9 Au -173.81(17) . . . . ?
C11 C8 C9 Au 3.2(4) . . . . ?
C6 N1 C10 C9 177.1(2) . . . . ?
C2 N1 C10 C9 0.0(2) . . . . ?
C6 N1 C10 C21 56.9(3) . . . . ?
C2 N1 C10 C21 -120.2(2) . . . . ?
C6 N1 C10 C31 -71.0(3) . . . . ?
C2 N1 C10 C31 111.8(2) . . . . ?
C8 C9 C10 N1 0.6(3) . . . . ?
Au C9 C10 N1 173.87(15) . . . . ?
C8 C9 C10 C21 116.8(2) . . . . ?
Au C9 C10 C21 -70.0(2) . . . . ?
C8 C9 C10 C31 -115.2(2) . . . . ?
Au C9 C10 C31 58.1(2) . . . . ?
C9 C8 C11 C16 -122.8(3) . . . . ?
C2 C8 C11 C16 53.9(3) . . . . ?
C9 C8 C11 C12 54.8(4) . . . . ?
C2 C8 C11 C12 -128.6(3) . . . . ?
C16 C11 C12 C13 0.2(4) . . . . ?
C8 C11 C12 C13 -177.4(2) . . . . ?
C11 C12 C13 C14 1.4(4) . . . . ?
C12 C13 C14 C15 -1.8(5) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C14 C15 C16 C11 1.1(4) . . . . ?
C12 C11 C16 C15 -1.4(4) . . . . ?
C8 C11 C16 C15 176.1(2) . . . . ?
N1 C10 C21 C22 -116.4(2) . . . . ?
C9 C10 C21 C22 132.5(2) . . . . ?
C31 C10 C21 C22 9.2(3) . . . . ?
N1 C10 C21 C26 62.0(3) . . . . ?
C9 C10 C21 C26 -49.1(3) . . . . ?
C31 C10 C21 C26 -172.3(2) . . . . ?
C26 C21 C22 C23 0.5(4) . . . . ?
C10 C21 C22 C23 178.9(2) . . . . ?
C21 C22 C23 C24 1.1(4) . . . . ?
C22 C23 C24 C25 -2.0(5) . . . . ?
C23 C24 C25 C26 1.1(5) . . . . ?
C24 C25 C26 C21 0.6(4) . . . . ?
C22 C21 C26 C25 -1.4(4) . . . . ?
C10 C21 C26 C25 -179.9(2) . . . . ?
N1 C10 C31 N32 -178.91(19) . . . . ?
C9 C10 C31 N32 -70.8(2) . . . . ?
C21 C10 C31 N32 56.7(3) . . . . ?
N1 C10 C31 C36 -3.9(3) . . . . ?
C9 C10 C31 C36 104.2(3) . . . . ?
C21 C10 C31 C36 -128.3(2) . . . . ?
C36 C31 N32 C33 -0.7(4) . . . . ?
C10 C31 N32 C33 174.3(2) . . . . ?
N32 C31 C36 C35 -0.8(4) . . . . ?
C10 C31 C36 C35 -175.2(2) . . . . ?
C34 C35 C36 C31 1.6(4) . . . . ?
C31 N32 C33 C34 1.6(4) . . . . ?
C31 N32 C33 C37 -177.7(2) . . . . ?
C36 C35 C34 C33 -0.8(4) . . . . ?
N32 C33 C34 C35 -0.9(4) . . . . ?
C37 C33 C34 C35 178.4(3) . . . . ?

_refine_diff_density_max         1.419
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_hannad6
_database_code_depnum_ccdc_archive 'CCDC 1973010'
loop_
_audit_author_name
_audit_author_address
'David Hughes'
;UEA, Norwich
United Kingdom
;
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '[Au Cl (C8H3N-Ph-1,-C5H3N-Me-1,-tBu-3,-Me-7)]'
_chemical_formula_moiety         'C25 H26 Au Cl N2'
_chemical_formula_sum            'C25 H26 Au Cl N2'
_chemical_formula_weight         586.89

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'
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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   10.03923(5)
_cell_length_b                   10.03923(5)
_cell_length_c                   21.99014(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2216.28(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    65412
_cell_measurement_theta_min      2.2110
_cell_measurement_theta_max      33.9940

_exptl_crystal_description       cuboid
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    6.772
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.48497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            84333
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.029
_diffrn_reflns_theta_max         29.990
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6451
_reflns_number_gt                6283
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2018/3 (Sheldrick, 2015b) and WINGX (Farrugia, 2012)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0127P)²+1.1843P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2969 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0125(19)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6451
_refine_ls_number_parameters     264
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0138
_refine_ls_R_factor_gt           0.0130
_refine_ls_wR_factor_ref         0.0291
_refine_ls_wR_factor_gt          0.0289
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Au Au 0.40039(2) -0.06339(2) 0.44653(2) 0.01034(3) Uani 1 1 d . . . . .
Cl Cl 0.20221(7) -0.17600(8) 0.43329(3) 0.01784(15) Uani 1 1 d . . . . .
N1 N 0.7451(2) 0.1424(2) 0.51137(11) 0.0110(4) Uani 1 1 d . . . . .
C2 C 0.7992(3) 0.0784(3) 0.46207(12) 0.0111(5) Uani 1 1 d . . . . .
C3 C 0.9381(3) 0.0776(3) 0.45549(14) 0.0147(6) Uani 1 1 d . . . . .
H3 H 0.977493 0.036492 0.422141 0.018 Uiso 1 1 calc R U . . .
C4 C 1.0156(3) 0.1389(3) 0.49927(16) 0.0195(6) Uani 1 1 d . . . . .
H4 H 1.107979 0.134561 0.496629 0.023 Uiso 1 1 calc R U . . .
C5 C 0.9566(3) 0.2068(3) 0.54706(15) 0.0188(6) Uani 1 1 d . . . . .
H5 H 1.009672 0.251241 0.575178 0.023 Uiso 1 1 calc R U . . .
C6 C 0.8190(3) 0.2092(3) 0.55336(14) 0.0166(6) Uani 1 1 d . . . . .
C7 C 0.7553(4) 0.2791(4) 0.60556(17) 0.0286(8) Uani 1 1 d . . . . .
H7A H 0.677624 0.325777 0.591655 0.043 Uiso 1 1 calc R U . . .
H7B H 0.817232 0.341468 0.622780 0.043 Uiso 1 1 calc R U . . .
H7C H 0.730094 0.215101 0.635876 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6950(3) 0.0120(3) 0.42729(12) 0.0106(5) Uani 1 1 d . . . . .
C9 C 0.5768(3) 0.0253(3) 0.45757(12) 0.0102(6) Uani 1 1 d . . . . .
C10 C 0.5976(3) 0.1130(3) 0.51409(13) 0.0104(5) Uani 1 1 d . . . . .
C11 C 0.7263(3) -0.0609(3) 0.36799(14) 0.0137(6) Uani 1 1 d . . . . .
C12 C 0.7898(3) 0.0363(4) 0.32217(15) 0.0193(6) Uani 1 1 d . . . . .
H12A H 0.809211 -0.010051 0.285030 0.029 Uiso 1 1 calc R U . . .
H12B H 0.728927 0.107885 0.314012 0.029 Uiso 1 1 calc R U . . .
H12C H 0.870696 0.071659 0.338908 0.029 Uiso 1 1 calc R U . . .
C13 C 0.8199(3) -0.1800(3) 0.37948(16) 0.0212(7) Uani 1 1 d . . . . .
H13A H 0.838177 -0.224249 0.341676 0.032 Uiso 1 1 calc R U . . .
H13B H 0.901767 -0.148751 0.396916 0.032 Uiso 1 1 calc R U . . .
H13C H 0.777963 -0.241326 0.406989 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6009(3) -0.1162(3) 0.33755(15) 0.0175(6) Uani 1 1 d . . . . .
H14A H 0.624999 -0.161087 0.300588 0.026 Uiso 1 1 calc R U . . .
H14B H 0.557992 -0.177985 0.364518 0.026 Uiso 1 1 calc R U . . .
H14C H 0.541071 -0.044379 0.328433 0.026 Uiso 1 1 calc R U . . .
C21 C 0.5724(3) 0.0341(3) 0.57283(13) 0.0117(5) Uani 1 1 d . . . . .
C22 C 0.6298(3) -0.0922(3) 0.57747(15) 0.0179(6) Uani 1 1 d . . . . .
H22 H 0.674637 -0.128348 0.544346 0.021 Uiso 1 1 calc R U . . .
C23 C 0.6204(4) -0.1641(4) 0.63121(17) 0.0228(7) Uani 1 1 d . . . . .
H23 H 0.661988 -0.246553 0.634371 0.027 Uiso 1 1 calc R U . . .
C24 C 0.5495(3) -0.1140(3) 0.68013(15) 0.0224(7) Uani 1 1 d . . . . .
H24 H 0.542849 -0.162506 0.716046 0.027 Uiso 1 1 calc R U . . .
C25 C 0.4891(4) 0.0084(4) 0.67487(15) 0.0224(7) Uani 1 1 d . . . . .
H25 H 0.439607 0.041495 0.707255 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5007(3) 0.0834(3) 0.62217(15) 0.0175(6) Uani 1 1 d . . . . .
H26 H 0.460579 0.166676 0.619772 0.021 Uiso 1 1 calc R U . . .
C31 C 0.5149(3) 0.2403(3) 0.50643(13) 0.0127(5) Uani 1 1 d . . . . .
N32 N 0.5775(3) 0.3489(3) 0.48616(16) 0.0283(7) Uani 1 1 d . . . . .
C33 C 0.5047(4) 0.4611(4) 0.4768(2) 0.0345(10) Uani 1 1 d . . . . .
C34 C 0.3690(4) 0.4664(3) 0.48759(16) 0.0217(7) Uani 1 1 d . . . . .
H34 H 0.321561 0.544500 0.480690 0.026 Uiso 1 1 calc R U . . .
C35 C 0.3053(3) 0.3541(3) 0.50866(16) 0.0195(6) Uani 1 1 d . . . . .
H35 H 0.214348 0.355742 0.516760 0.023 Uiso 1 1 calc R U . . .
C36 C 0.3785(3) 0.2382(3) 0.51769(15) 0.0157(6) Uani 1 1 d . . . . .
H36 H 0.337090 0.160629 0.531021 0.019 Uiso 1 1 calc R U . . .
C37 C 0.5783(6) 0.5822(5) 0.4550(5) 0.099(4) Uani 1 1 d . . . . .
H37A H 0.656132 0.595565 0.479654 0.149 Uiso 1 1 calc R U . . .
H37B H 0.521413 0.658777 0.458049 0.149 Uiso 1 1 calc R U . . .
H37C H 0.604478 0.569740 0.413418 0.149 Uiso 1 1 calc R U . . .


_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
Au C9 1.997(3) . ?
Au Cl 2.3068(7) . ?
N1 C6 1.362(4) . ?
N1 C2 1.372(4) . ?
N1 C10 1.510(4) . ?
C2 C3 1.402(4) . ?
C2 C8 1.458(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.489(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.367(4) . ?
C8 C11 1.528(4) . ?
C9 C10 1.537(4) . ?
C10 C31 1.534(4) . ?
C10 C21 1.536(4) . ?
C11 C14 1.530(4) . ?
C11 C12 1.541(4) . ?
C11 C13 1.542(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 C26 1.393(4) . ?
C21 C22 1.396(4) . ?
C22 C23 1.388(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 N32 1.335(4) . ?
C31 C36 1.392(4) . ?
N32 C33 1.358(5) . ?
C33 C34 1.384(5) . ?
C33 C37 1.502(6) . ?
C34 C35 1.376(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
C9 Au Cl 177.11(9) . . ?
C6 N1 C2 123.4(3) . . ?
C6 N1 C10 127.1(2) . . ?
C2 N1 C10 109.1(2) . . ?
N1 C2 C3 118.6(3) . . ?
N1 C2 C8 110.2(2) . . ?
C3 C2 C8 131.1(3) . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
N1 C6 C5 117.8(3) . . ?
N1 C6 C7 121.4(3) . . ?
C5 C6 C7 120.8(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C2 108.8(2) . . ?
C9 C8 C11 129.9(3) . . ?
C2 C8 C11 121.3(2) . . ?
C8 C9 C10 109.4(2) . . ?
C8 C9 Au 131.8(2) . . ?
C10 C9 Au 118.32(19) . . ?
N1 C10 C31 111.3(2) . . ?
N1 C10 C21 107.2(2) . . ?
C31 C10 C21 115.7(2) . . ?
N1 C10 C9 102.3(2) . . ?
C31 C10 C9 108.3(2) . . ?
C21 C10 C9 111.2(2) . . ?
C8 C11 C14 112.2(2) . . ?
C8 C11 C12 109.9(2) . . ?
C14 C11 C12 106.5(3) . . ?
C8 C11 C13 110.9(3) . . ?
C14 C11 C13 106.9(3) . . ?
C12 C11 C13 110.3(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C26 C21 C22 118.6(3) . . ?
C26 C21 C10 123.8(3) . . ?
C22 C21 C10 117.5(3) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 120.1(3) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
N32 C31 C36 122.4(3) . . ?
N32 C31 C10 117.5(3) . . ?
C36 C31 C10 120.0(3) . . ?
C31 N32 C33 118.3(3) . . ?
N32 C33 C34 122.4(3) . . ?
N32 C33 C37 117.0(4) . . ?
C34 C33 C37 120.5(3) . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 119.2(3) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C31 118.8(3) . . ?
C35 C36 H36 120.6 . . ?
C31 C36 H36 120.6 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 2.3(4) . . . . ?
C10 N1 C2 C3 -171.6(3) . . . . ?
C6 N1 C2 C8 177.7(3) . . . . ?
C10 N1 C2 C8 3.8(3) . . . . ?
N1 C2 C3 C4 1.2(4) . . . . ?
C8 C2 C3 C4 -173.1(3) . . . . ?
C2 C3 C4 C5 -3.8(5) . . . . ?
C3 C4 C5 C6 3.0(5) . . . . ?
C2 N1 C6 C5 -3.0(5) . . . . ?
C10 N1 C6 C5 169.8(3) . . . . ?
C2 N1 C6 C7 178.9(3) . . . . ?
C10 N1 C6 C7 -8.3(5) . . . . ?
C4 C5 C6 N1 0.3(5) . . . . ?
C4 C5 C6 C7 178.4(3) . . . . ?
N1 C2 C8 C9 -4.9(3) . . . . ?
C3 C2 C8 C9 169.8(3) . . . . ?
N1 C2 C8 C11 176.7(3) . . . . ?
C3 C2 C8 C11 -8.7(5) . . . . ?
C2 C8 C9 C10 3.8(3) . . . . ?
C11 C8 C9 C10 -177.9(3) . . . . ?
C2 C8 C9 Au -167.7(2) . . . . ?
C11 C8 C9 Au 10.6(5) . . . . ?
C6 N1 C10 C31 69.5(4) . . . . ?
C2 N1 C10 C31 -116.9(3) . . . . ?
C6 N1 C10 C21 -58.0(4) . . . . ?
C2 N1 C10 C21 115.7(3) . . . . ?
C6 N1 C10 C9 -175.0(3) . . . . ?
C2 N1 C10 C9 -1.4(3) . . . . ?
C8 C9 C10 N1 -1.6(3) . . . . ?
Au C9 C10 N1 171.25(17) . . . . ?
C8 C9 C10 C31 116.1(3) . . . . ?
Au C9 C10 C31 -71.1(3) . . . . ?
C8 C9 C10 C21 -115.7(3) . . . . ?
Au C9 C10 C21 57.1(3) . . . . ?
C9 C8 C11 C14 5.1(4) . . . . ?
C2 C8 C11 C14 -176.8(3) . . . . ?
C9 C8 C11 C12 123.4(3) . . . . ?
C2 C8 C11 C12 -58.5(4) . . . . ?
C9 C8 C11 C13 -114.4(3) . . . . ?
C2 C8 C11 C13 63.7(4) . . . . ?
N1 C10 C21 C26 112.5(3) . . . . ?
C31 C10 C21 C26 -12.4(4) . . . . ?
C9 C10 C21 C26 -136.5(3) . . . . ?
N1 C10 C21 C22 -64.8(3) . . . . ?
C31 C10 C21 C22 170.4(3) . . . . ?
C9 C10 C21 C22 46.3(3) . . . . ?
C26 C21 C22 C23 -2.8(5) . . . . ?
C10 C21 C22 C23 174.6(3) . . . . ?
C21 C22 C23 C24 2.6(5) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C23 C24 C25 C26 -1.6(5) . . . . ?
C24 C25 C26 C21 1.2(5) . . . . ?
C22 C21 C26 C25 1.0(5) . . . . ?
C10 C21 C26 C25 -176.3(3) . . . . ?
N1 C10 C31 N32 13.8(4) . . . . ?
C21 C10 C31 N32 136.5(3) . . . . ?
C9 C10 C31 N32 -97.9(3) . . . . ?
N1 C10 C31 C36 -169.2(3) . . . . ?
C21 C10 C31 C36 -46.6(4) . . . . ?
C9 C10 C31 C36 79.0(3) . . . . ?
C36 C31 N32 C33 0.5(5) . . . . ?
C10 C31 N32 C33 177.4(3) . . . . ?
C31 N32 C33 C34 0.0(7) . . . . ?
C31 N32 C33 C37 179.0(6) . . . . ?
N32 C33 C34 C35 0.2(7) . . . . ?
C37 C33 C34 C35 -178.8(6) . . . . ?
C33 C34 C35 C36 -0.9(6) . . . . ?
C34 C35 C36 C31 1.5(5) . . . . ?
N32 C31 C36 C35 -1.3(5) . . . . ?
C10 C31 C36 C35 -178.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5 Cl 0.93 2.95 3.719(3) 141.4 3_655 yes
C7 H7A N32 0.96 2.54 3.251(5) 131.1 . yes

_refine_diff_density_max         0.607
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_hannad2x
_database_code_depnum_ccdc_archive 'CCDC 1973011'
loop_
_audit_author_name
_audit_author_address
'David Hughes'
;UEA, Norwich
United Kingdom
;
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     '[Cl2 Pt 6-Me-Pyr-C9H4-(tBu)-Pyr-Me] CHCl3'
_chemical_formula_moiety         'C25 H26 Cl2 N2 Pt, C H Cl3'
_chemical_formula_sum            'C26 H27 Cl5 N2 Pt'
_chemical_formula_weight         739.83

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3270(3)
_cell_length_b                   11.8674(5)
_cell_length_c                   12.9754(4)
_cell_angle_alpha                105.467(3)
_cell_angle_beta                 91.480(3)
_cell_angle_gamma                102.873(3)
_cell_volume                     1343.84(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(1)
_cell_measurement_reflns_used    12329
_cell_measurement_theta_min      3.3800
_cell_measurement_theta_max      32.6020

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    5.737
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1190
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro, Agilent Technologies, Version 1.171.37.35 
 Empirical absorption correction using spherical harmonics,
  implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      140(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_detector_area_resol_mean 16.0050

_diffrn_reflns_number            26150
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.575
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7821
_reflns_number_gt                7106
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2018/3 (Sheldrick, 2015b) and WINGX (Farrugia, 2012)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0835P)²+1.4552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7821
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1407
_refine_ls_wR_factor_gt          0.1344
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Pt Pt 0.24797(2) 0.68649(2) 0.27776(2) 0.02009(8) Uani 1 1 d . . . . .
Cl2 Cl 0.21958(14) 0.76138(13) 0.45793(10) 0.0269(3) Uani 1 1 d . . . . .
Cl3 Cl 0.07552(16) 0.80065(15) 0.24332(11) 0.0332(3) Uani 1 1 d . . . . .
C1 C 0.4159(6) 0.3806(5) 0.2309(4) 0.0225(9) Uani 1 1 d . . . . .
C2 C 0.5249(5) 0.4561(4) 0.3137(4) 0.0204(9) Uani 1 1 d . . . . .
C3 C 0.6385(6) 0.4118(5) 0.3484(4) 0.0258(10) Uani 1 1 d . . . . .
H3 H 0.707184 0.460154 0.404939 0.031 Uiso 1 1 calc R U . . .
C4 C 0.6481(6) 0.2952(5) 0.2979(4) 0.0285(11) Uani 1 1 d . . . . .
H4 H 0.722875 0.264713 0.320863 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5459(7) 0.2245(5) 0.2133(4) 0.0282(11) Uani 1 1 d . . . . .
H5 H 0.554927 0.147473 0.178061 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4298(7) 0.2663(5) 0.1798(4) 0.0277(11) Uani 1 1 d . . . . .
H6 H 0.361774 0.217276 0.123184 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4912(6) 0.5752(4) 0.3502(4) 0.0196(9) Uani 1 1 d . . . . .
C9 C 0.3617(6) 0.5728(5) 0.2995(4) 0.0207(9) Uani 1 1 d . . . . .
C10 C 0.2975(5) 0.4489(4) 0.2192(4) 0.0197(9) Uani 1 1 d . . . . .
C11 C 0.6001(5) 0.6815(5) 0.4145(4) 0.0216(9) Uani 1 1 d . . . . .
N12 N 0.5519(5) 0.7699(4) 0.4849(3) 0.0207(8) Uani 1 1 d . . . . .
C13 C 0.6390(6) 0.8750(5) 0.5448(4) 0.0242(10) Uani 1 1 d . . . . .
C14 C 0.7895(6) 0.8959(5) 0.5367(4) 0.0256(10) Uani 1 1 d . . . . .
H14 H 0.852371 0.966998 0.577897 0.031 Uiso 1 1 calc R U . . .
C15 C 0.8455(6) 0.8097(6) 0.4666(4) 0.0280(11) Uani 1 1 d . . . . .
H15 H 0.946428 0.823530 0.459681 0.034 Uiso 1 1 calc R U . . .
C16 C 0.7514(6) 0.7023(5) 0.4064(4) 0.0265(10) Uani 1 1 d . . . . .
H16 H 0.790098 0.644171 0.360524 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5681(6) 0.9628(5) 0.6171(4) 0.0285(11) Uani 1 1 d . . . . .
H17A H 0.578285 0.956610 0.689089 0.043 Uiso 1 1 calc R U . . .
H17B H 0.465212 0.945343 0.593240 0.043 Uiso 1 1 calc R U . . .
H17C H 0.615106 1.042886 0.615565 0.043 Uiso 1 1 calc R U . . .
C21 C 0.1390(6) 0.3821(5) 0.2444(4) 0.0263(10) Uani 1 1 d . . . . .
C22 C 0.1438(7) 0.3893(7) 0.3641(5) 0.0388(15) Uani 1 1 d . . . . .
H22A H 0.222049 0.355579 0.382485 0.058 Uiso 1 1 calc R U . . .
H22B H 0.161210 0.471992 0.405651 0.058 Uiso 1 1 calc R U . . .
H22C H 0.051327 0.344986 0.379232 0.058 Uiso 1 1 calc R U . . .
C23 C 0.0972(8) 0.2486(6) 0.1791(6) 0.0422(16) Uani 1 1 d . . . . .
H23A H 0.172280 0.209947 0.194085 0.063 Uiso 1 1 calc R U . . .
H23B H 0.004455 0.209801 0.198756 0.063 Uiso 1 1 calc R U . . .
H23C H 0.088878 0.242807 0.103914 0.063 Uiso 1 1 calc R U . . .
C24 C 0.0141(6) 0.4361(6) 0.2157(6) 0.0364(13) Uani 1 1 d . . . . .
H24A H 0.010551 0.431739 0.140745 0.055 Uiso 1 1 calc R U . . .
H24B H -0.078302 0.391663 0.231047 0.055 Uiso 1 1 calc R U . . .
H24C H 0.031581 0.518670 0.257466 0.055 Uiso 1 1 calc R U . . .
C31 C 0.2916(5) 0.4823(5) 0.1143(4) 0.0209(9) Uani 1 1 d . . . . .
N32 N 0.2755(4) 0.5969(4) 0.1232(3) 0.0180(8) Uani 1 1 d . . . . .
C33 C 0.2784(5) 0.6365(5) 0.0348(4) 0.0229(9) Uani 1 1 d . . . . .
C34 C 0.2927(6) 0.5618(5) -0.0655(4) 0.0263(10) Uani 1 1 d . . . . .
H34 H 0.294183 0.590305 -0.125687 0.032 Uiso 1 1 calc R U . . .
C35 C 0.3046(7) 0.4453(6) -0.0756(4) 0.0300(12) Uani 1 1 d . . . . .
H35 H 0.312556 0.394848 -0.142557 0.036 Uiso 1 1 calc R U . . .
C36 C 0.3047(6) 0.4045(5) 0.0155(4) 0.0274(10) Uani 1 1 d . . . . .
H36 H 0.313255 0.326690 0.010381 0.033 Uiso 1 1 calc R U . . .
C37 C 0.2725(7) 0.7633(5) 0.0435(5) 0.0308(11) Uani 1 1 d . . . . .
H37A H 0.313695 0.813703 0.113531 0.046 Uiso 1 1 calc R U . . .
H37B H 0.171673 0.767061 0.032494 0.046 Uiso 1 1 calc R U . . .
H37C H 0.328260 0.790602 -0.010034 0.046 Uiso 1 1 calc R U . . .
C41 C 0.2147(7) 1.0825(5) 0.7965(5) 0.0308(11) Uani 1 1 d . . . . .
H41 H 0.144637 1.133549 0.799592 0.037 Uiso 1 1 calc R U . . .
Cl42 Cl 0.16087(17) 0.95628(13) 0.68357(11) 0.0334(3) Uani 1 1 d . . . . .
Cl43 Cl 0.39299(17) 1.16630(14) 0.78517(14) 0.0384(3) Uani 1 1 d . . . . .
Cl44 Cl 0.2135(3) 1.03603(18) 0.91492(14) 0.0553(5) Uani 1 1 d . . . . .
H12 H 0.466(10) 0.759(8) 0.492(7) 0.05(2) 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
Pt C9 1.963(5) . ?
Pt N32 2.056(4) . ?
Pt Cl2 2.3138(12) . ?
Pt Cl3 2.4247(13) . ?
C1 C6 1.378(8) . ?
C1 C2 1.419(7) . ?
C1 C10 1.534(7) . ?
C2 C3 1.397(7) . ?
C2 C8 1.472(7) . ?
C3 C4 1.388(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.351(7) . ?
C8 C11 1.464(7) . ?
C9 C10 1.538(7) . ?
C10 C31 1.519(6) . ?
C10 C21 1.601(7) . ?
C11 N12 1.362(6) . ?
C11 C16 1.389(7) . ?
N12 C13 1.349(7) . ?
N12 H12 0.80(9) . ?
C13 C14 1.382(8) . ?
C13 C17 1.490(8) . ?
C14 C15 1.382(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 C24 1.531(8) . ?
C21 C22 1.532(8) . ?
C21 C23 1.540(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C31 N32 1.376(7) . ?
C31 C36 1.393(7) . ?
N32 C33 1.349(6) . ?
C33 C34 1.394(7) . ?
C33 C37 1.492(8) . ?
C34 C35 1.382(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C41 Cl42 1.761(6) . ?
C41 Cl44 1.765(6) . ?
C41 Cl43 1.769(6) . ?
C41 H41 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Pt N32 77.41(18) . . ?
C9 Pt Cl2 95.02(14) . . ?
N32 Pt Cl2 171.48(12) . . ?
C9 Pt Cl3 171.26(15) . . ?
N32 Pt Cl3 100.37(12) . . ?
Cl2 Pt Cl3 86.53(5) . . ?
C6 C1 C2 119.2(5) . . ?
C6 C1 C10 132.5(5) . . ?
C2 C1 C10 108.3(4) . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 C8 130.8(5) . . ?
C1 C2 C8 108.9(4) . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 119.8(5) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C9 C8 C11 127.1(5) . . ?
C9 C8 C2 109.6(4) . . ?
C11 C8 C2 122.2(4) . . ?
C8 C9 C10 110.9(4) . . ?
C8 C9 Pt 138.7(4) . . ?
C10 C9 Pt 109.2(3) . . ?
C31 C10 C1 114.5(4) . . ?
C31 C10 C9 101.3(4) . . ?
C1 C10 C9 102.1(4) . . ?
C31 C10 C21 112.5(4) . . ?
C1 C10 C21 111.8(4) . . ?
C9 C10 C21 113.8(4) . . ?
N12 C11 C16 116.4(5) . . ?
N12 C11 C8 118.9(4) . . ?
C16 C11 C8 124.7(5) . . ?
C13 N12 C11 125.1(5) . . ?
C13 N12 H12 117(6) . . ?
C11 N12 H12 118(6) . . ?
N12 C13 C14 118.5(5) . . ?
N12 C13 C17 118.3(5) . . ?
C14 C13 C17 123.2(5) . . ?
C13 C14 C15 119.2(5) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.5(5) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C24 C21 C22 109.2(5) . . ?
C24 C21 C23 105.8(5) . . ?
C22 C21 C23 108.6(5) . . ?
C24 C21 C10 113.1(5) . . ?
C22 C21 C10 108.8(4) . . ?
C23 C21 C10 111.3(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N32 C31 C36 121.5(4) . . ?
N32 C31 C10 115.4(4) . . ?
C36 C31 C10 123.0(5) . . ?
C33 N32 C31 119.3(4) . . ?
C33 N32 Pt 128.4(4) . . ?
C31 N32 Pt 112.4(3) . . ?
N32 C33 C34 120.9(5) . . ?
N32 C33 C37 120.4(5) . . ?
C34 C33 C37 118.6(5) . . ?
C35 C34 C33 120.1(5) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 119.3(5) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C31 118.8(5) . . ?
C35 C36 H36 120.6 . . ?
C31 C36 H36 120.6 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Cl42 C41 Cl44 110.1(3) . . ?
Cl42 C41 Cl43 109.7(3) . . ?
Cl44 C41 Cl43 110.3(3) . . ?
Cl42 C41 H41 108.9 . . ?
Cl44 C41 H41 108.9 . . ?
Cl43 C41 H41 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -4.8(8) . . . . ?
C10 C1 C2 C3 173.7(5) . . . . ?
C6 C1 C2 C8 176.2(5) . . . . ?
C10 C1 C2 C8 -5.3(5) . . . . ?
C1 C2 C3 C4 3.0(8) . . . . ?
C8 C2 C3 C4 -178.3(5) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C3 C4 C5 C6 -2.3(9) . . . . ?
C2 C1 C6 C5 3.1(8) . . . . ?
C10 C1 C6 C5 -175.1(5) . . . . ?
C4 C5 C6 C1 0.5(9) . . . . ?
C3 C2 C8 C9 -174.2(5) . . . . ?
C1 C2 C8 C9 4.6(6) . . . . ?
C3 C2 C8 C11 16.9(8) . . . . ?
C1 C2 C8 C11 -164.3(4) . . . . ?
C11 C8 C9 C10 166.2(5) . . . . ?
C2 C8 C9 C10 -1.9(6) . . . . ?
C11 C8 C9 Pt 0.7(9) . . . . ?
C2 C8 C9 Pt -167.4(4) . . . . ?
C6 C1 C10 C31 -69.3(7) . . . . ?
C2 C1 C10 C31 112.5(5) . . . . ?
C6 C1 C10 C9 -177.8(6) . . . . ?
C2 C1 C10 C9 4.0(5) . . . . ?
C6 C1 C10 C21 60.2(7) . . . . ?
C2 C1 C10 C21 -118.0(5) . . . . ?
C8 C9 C10 C31 -119.6(4) . . . . ?
Pt C9 C10 C31 50.3(4) . . . . ?
C8 C9 C10 C1 -1.2(5) . . . . ?
Pt C9 C10 C1 168.7(3) . . . . ?
C8 C9 C10 C21 119.4(5) . . . . ?
Pt C9 C10 C21 -70.6(4) . . . . ?
C9 C8 C11 N12 43.0(7) . . . . ?
C2 C8 C11 N12 -150.2(5) . . . . ?
C9 C8 C11 C16 -134.3(6) . . . . ?
C2 C8 C11 C16 32.5(7) . . . . ?
C16 C11 N12 C13 1.2(7) . . . . ?
C8 C11 N12 C13 -176.4(5) . . . . ?
C11 N12 C13 C14 -1.1(8) . . . . ?
C11 N12 C13 C17 179.3(5) . . . . ?
N12 C13 C14 C15 1.0(8) . . . . ?
C17 C13 C14 C15 -179.4(5) . . . . ?
C13 C14 C15 C16 -1.1(8) . . . . ?
N12 C11 C16 C15 -1.2(8) . . . . ?
C8 C11 C16 C15 176.2(5) . . . . ?
C14 C15 C16 C11 1.3(8) . . . . ?
C31 C10 C21 C24 -40.0(6) . . . . ?
C1 C10 C21 C24 -170.5(5) . . . . ?
C9 C10 C21 C24 74.5(6) . . . . ?
C31 C10 C21 C22 -161.4(5) . . . . ?
C1 C10 C21 C22 68.1(6) . . . . ?
C9 C10 C21 C22 -46.9(6) . . . . ?
C31 C10 C21 C23 79.0(6) . . . . ?
C1 C10 C21 C23 -51.6(6) . . . . ?
C9 C10 C21 C23 -166.5(5) . . . . ?
C1 C10 C31 N32 -137.0(5) . . . . ?
C9 C10 C31 N32 -28.0(5) . . . . ?
C21 C10 C31 N32 93.8(5) . . . . ?
C1 C10 C31 C36 41.6(7) . . . . ?
C9 C10 C31 C36 150.6(5) . . . . ?
C21 C10 C31 C36 -87.5(6) . . . . ?
C36 C31 N32 C33 -2.7(7) . . . . ?
C10 C31 N32 C33 175.9(4) . . . . ?
C36 C31 N32 Pt 177.0(4) . . . . ?
C10 C31 N32 Pt -4.4(5) . . . . ?
C31 N32 C33 C34 2.1(7) . . . . ?
Pt N32 C33 C34 -177.6(4) . . . . ?
C31 N32 C33 C37 -175.4(5) . . . . ?
Pt N32 C33 C37 5.0(7) . . . . ?
N32 C33 C34 C35 -0.2(8) . . . . ?
C37 C33 C34 C35 177.3(5) . . . . ?
C33 C34 C35 C36 -1.1(9) . . . . ?
C34 C35 C36 C31 0.4(9) . . . . ?
N32 C31 C36 C35 1.5(8) . . . . ?
C10 C31 C36 C35 -177.1(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C17 H17B Cl2 0.96 2.94 3.755(6) 144.1 . yes
C17 H17C Cl2 0.96 2.89 3.808(6) 160.6 2_676 yes
C37 H37A Cl43 0.96 2.94 3.587(6) 126.0 2_676 yes
C41 H41 Cl3 0.98 2.45 3.391(6) 159.9 2_576 yes
N12 H12 Cl2 0.80(9) 2.33(9) 3.086(5) 158(8) . yes

_refine_diff_density_max         7.420
_refine_diff_density_min         -4.372
_refine_diff_density_rms         0.275

####################################################################### 
# 
# 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_hd8a
_database_code_depnum_ccdc_archive 'CCDC 1973009'
loop_
_audit_author_name
_audit_author_address
'David Hughes'
;UEA, Norwich
United Kingdom
;
_audit_update_record             
;
2020-01-08 deposited with the CCDC.	2020-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     
'[Au Cl3 (C8H3N-Ph-1,-C5H3N-Me-1,-tBu-3,-Me-7)]'
_chemical_formula_moiety         'C25 H26 Au Cl3 N2'
_chemical_formula_sum            'C25 H26 Au Cl3 N2'
_chemical_formula_weight         657.79

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.46335(14)
_cell_length_b                   19.7083(2)
_cell_length_c                   14.0613(2)
_cell_angle_alpha                90.0
_cell_angle_beta                 108.2848(15)
_cell_angle_gamma                90.0
_cell_volume                     2490.10(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    55525
_cell_measurement_theta_min      2.0410
_cell_measurement_theta_max      34.0200

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    6.245
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            93429
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.842
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7264
_reflns_number_gt                6792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material  
'SHELXL-2018/3 (Sheldrick, 2015b) and WINGX (Farrugia, 2012)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0191P)²+3.3032P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7264
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0418
_refine_ls_wR_factor_gt          0.0411
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Au Au 0.34621(2) 0.63048(2) 0.84161(2) 0.01135(2) Uani 1 1 d . . . . .
Cl1 Cl 0.20662(5) 0.54177(2) 0.75592(4) 0.01842(9) Uani 1 1 d . . . . .
Cl2 Cl 0.49232(6) 0.71764(3) 0.92743(4) 0.02100(10) Uani 1 1 d . . . . .
Cl3 Cl 0.18832(6) 0.64316(3) 0.93997(4) 0.02214(10) Uani 1 1 d . . . . .
N1 N 0.59280(19) 0.65544(9) 0.63855(12) 0.0150(3) Uani 1 1 d . . . . .
C2 C 0.6987(2) 0.62452(10) 0.71596(15) 0.0164(4) Uani 1 1 d . . . . .
C3 C 0.8453(2) 0.62378(12) 0.71475(17) 0.0214(4) Uani 1 1 d . . . . .
H3 H 0.9201 0.6040 0.7669 0.026 Uiso 1 1 calc R U . . .
C4 C 0.8779(3) 0.65316(13) 0.63428(18) 0.0249(5) Uani 1 1 d . . . . .
H4 H 0.9758 0.6547 0.6338 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7652(3) 0.68029(12) 0.55458(18) 0.0251(5) Uani 1 1 d . . . . .
H5 H 0.7881 0.6983 0.5000 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6194(3) 0.68091(11) 0.55540(16) 0.0196(4) Uani 1 1 d . . . . .
C7 C 0.4933(3) 0.70685(12) 0.46922(16) 0.0247(5) Uani 1 1 d . . . . .
H7A H 0.4372 0.6692 0.4329 0.037 Uiso 1 1 calc R U . . .
H7B H 0.5322 0.7330 0.4255 0.037 Uiso 1 1 calc R U . . .
H7C H 0.4297 0.7349 0.4940 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6305(2) 0.60005(11) 0.79023(14) 0.0154(4) Uani 1 1 d . . . . .
C9 C 0.4890(2) 0.62349(9) 0.76195(14) 0.0130(3) Uani 1 1 d . . . . .
C10 C 0.4473(2) 0.65860(10) 0.65978(14) 0.0131(3) Uani 1 1 d . . . . .
C11 C 0.7135(2) 0.55602(13) 0.87912(16) 0.0225(4) Uani 1 1 d . . . . .
C12 C 0.7835(3) 0.49500(15) 0.8416(2) 0.0363(6) Uani 1 1 d . . . . .
H12A H 0.8360 0.4671 0.8975 0.055 Uiso 1 1 calc R U . . .
H12B H 0.7064 0.4688 0.7955 0.055 Uiso 1 1 calc R U . . .
H12C H 0.8515 0.5111 0.8084 0.055 Uiso 1 1 calc R U . . .
C13 C 0.8324(3) 0.59825(18) 0.95546(19) 0.0389(7) Uani 1 1 d . . . . .
H13A H 0.8843 0.5701 1.0112 0.058 Uiso 1 1 calc R U . . .
H13B H 0.9018 0.6158 0.9244 0.058 Uiso 1 1 calc R U . . .
H13C H 0.7857 0.6352 0.9785 0.058 Uiso 1 1 calc R U . . .
C14 C 0.6096(3) 0.52669(14) 0.93339(19) 0.0294(5) Uani 1 1 d . . . . .
H14A H 0.6662 0.4993 0.9888 0.044 Uiso 1 1 calc R U . . .
H14B H 0.5629 0.5631 0.9577 0.044 Uiso 1 1 calc R U . . .
H14C H 0.5347 0.4993 0.8877 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3330(2) 0.61508(10) 0.58053(14) 0.0140(3) Uani 1 1 d . . . . .
C22 C 0.1939(2) 0.63854(11) 0.52381(15) 0.0188(4) Uani 1 1 d . . . . .
H22 H 0.1660 0.6829 0.5316 0.023 Uiso 1 1 calc R U . . .
C23 C 0.0959(2) 0.59577(13) 0.45533(16) 0.0242(5) Uani 1 1 d . . . . .
H23 H 0.0021 0.6117 0.4185 0.029 Uiso 1 1 calc R U . . .
C24 C 0.1360(3) 0.52998(13) 0.44130(18) 0.0263(5) Uani 1 1 d . . . . .
H24 H 0.0699 0.5016 0.3956 0.032 Uiso 1 1 calc R U . . .
C25 C 0.2769(3) 0.50688(12) 0.49669(18) 0.0257(5) Uani 1 1 d . . . . .
H25 H 0.3060 0.4630 0.4870 0.031 Uiso 1 1 calc R U . . .
C26 C 0.3741(2) 0.54894(11) 0.56626(17) 0.0203(4) Uani 1 1 d . . . . .
H26 H 0.4674 0.5328 0.6036 0.024 Uiso 1 1 calc R U . . .
C31 C 0.4059(2) 0.73277(10) 0.67294(15) 0.0172(4) Uani 1 1 d . . . . .
N32 N 0.2713(2) 0.74065(9) 0.68351(13) 0.0189(3) Uani 1 1 d . . . . .
C33 C 0.2288(3) 0.80322(12) 0.70182(16) 0.0235(4) Uani 1 1 d . . . . .
C34 C 0.3214(3) 0.85892(12) 0.71126(18) 0.0290(5) Uani 1 1 d . . . . .
H34 H 0.2892 0.9017 0.7232 0.035 Uiso 1 1 calc R U . . .
C35 C 0.4614(3) 0.85039(12) 0.70284(19) 0.0302(5) Uani 1 1 d . . . . .
H35 H 0.5253 0.8873 0.7102 0.036 Uiso 1 1 calc R U . . .
C36 C 0.5066(3) 0.78588(11) 0.68318(17) 0.0241(4) Uani 1 1 d . . . . .
H36 H 0.6005 0.7787 0.6771 0.029 Uiso 1 1 calc R U . . .
C37 C 0.0746(3) 0.80942(14) 0.7111(2) 0.0334(6) Uani 1 1 d . . . . .
H37A H 0.0023 0.8086 0.6456 0.050 Uiso 1 1 calc R U . . .
H37B H 0.0667 0.8514 0.7437 0.050 Uiso 1 1 calc R U . . .
H37C H 0.0569 0.7722 0.7499 0.050 Uiso 1 1 calc R U . . .


_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
Au C9 2.013(2) . ?
Au Cl1 2.2923(5) . ?
Au Cl2 2.2962(5) . ?
Au Cl3 2.3461(5) . ?
N1 C6 1.366(3) . ?
N1 C2 1.370(3) . ?
N1 C10 1.499(3) . ?
C2 C3 1.392(3) . ?
C2 C8 1.471(3) . ?
C3 C4 1.389(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.499(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.352(3) . ?
C8 C11 1.522(3) . ?
C9 C10 1.531(3) . ?
C10 C31 1.540(3) . ?
C10 C21 1.546(3) . ?
C11 C13 1.534(4) . ?
C11 C14 1.535(3) . ?
C11 C12 1.544(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 C22 1.387(3) . ?
C21 C26 1.393(3) . ?
C22 C23 1.392(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 N32 1.337(3) . ?
C31 C36 1.392(3) . ?
N32 C33 1.347(3) . ?
C33 C34 1.384(4) . ?
C33 C37 1.510(4) . ?
C34 C35 1.377(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.396(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
C9 Au Cl1 91.84(5) . . ?
C9 Au Cl2 86.84(5) . . ?
Cl1 Au Cl2 178.296(19) . . ?
C9 Au Cl3 176.85(6) . . ?
Cl1 Au Cl3 91.293(19) . . ?
Cl2 Au Cl3 90.021(19) . . ?
C6 N1 C2 123.93(18) . . ?
C6 N1 C10 125.61(18) . . ?
C2 N1 C10 110.44(16) . . ?
N1 C2 C3 118.58(19) . . ?
N1 C2 C8 109.56(17) . . ?
C3 C2 C8 131.8(2) . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
N1 C6 C5 117.1(2) . . ?
N1 C6 C7 120.3(2) . . ?
C5 C6 C7 122.6(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C2 107.09(18) . . ?
C9 C8 C11 130.15(18) . . ?
C2 C8 C11 122.75(18) . . ?
C8 C9 C10 111.75(17) . . ?
C8 C9 Au 129.44(15) . . ?
C10 C9 Au 118.09(13) . . ?
N1 C10 C9 100.69(15) . . ?
N1 C10 C31 110.36(16) . . ?
C9 C10 C31 108.47(15) . . ?
N1 C10 C21 108.19(15) . . ?
C9 C10 C21 109.99(15) . . ?
C31 C10 C21 117.78(16) . . ?
C8 C11 C13 110.0(2) . . ?
C8 C11 C14 112.12(17) . . ?
C13 C11 C14 107.5(2) . . ?
C8 C11 C12 109.25(18) . . ?
C13 C11 C12 111.3(2) . . ?
C14 C11 C12 106.7(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 C26 119.13(19) . . ?
C22 C21 C10 123.55(18) . . ?
C26 C21 C10 117.31(17) . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.0(2) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 120.5(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
N32 C31 C36 123.1(2) . . ?
N32 C31 C10 114.28(17) . . ?
C36 C31 C10 122.3(2) . . ?
C31 N32 C33 118.7(2) . . ?
N32 C33 C34 121.8(2) . . ?
N32 C33 C37 116.4(2) . . ?
C34 C33 C37 121.8(2) . . ?
C35 C34 C33 119.5(2) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 119.4(2) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C31 C36 C35 117.6(2) . . ?
C31 C36 H36 121.2 . . ?
C35 C36 H36 121.2 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C2 C3 5.7(3) . . . . ?
C10 N1 C2 C3 -172.88(18) . . . . ?
C6 N1 C2 C8 -176.99(18) . . . . ?
C10 N1 C2 C8 4.4(2) . . . . ?
N1 C2 C3 C4 -1.3(3) . . . . ?
C8 C2 C3 C4 -177.9(2) . . . . ?
C2 C3 C4 C5 -2.6(3) . . . . ?
C3 C4 C5 C6 2.4(4) . . . . ?
C2 N1 C6 C5 -5.8(3) . . . . ?
C10 N1 C6 C5 172.54(19) . . . . ?
C2 N1 C6 C7 173.10(19) . . . . ?
C10 N1 C6 C7 -8.6(3) . . . . ?
C4 C5 C6 N1 1.6(3) . . . . ?
C4 C5 C6 C7 -177.3(2) . . . . ?
N1 C2 C8 C9 -6.9(2) . . . . ?
C3 C2 C8 C9 169.9(2) . . . . ?
N1 C2 C8 C11 172.49(19) . . . . ?
C3 C2 C8 C11 -10.7(4) . . . . ?
C2 C8 C9 C10 6.6(2) . . . . ?
C11 C8 C9 C10 -172.8(2) . . . . ?
C2 C8 C9 Au -163.35(14) . . . . ?
C11 C8 C9 Au 17.3(3) . . . . ?
C6 N1 C10 C9 -179.10(18) . . . . ?
C2 N1 C10 C9 -0.6(2) . . . . ?
C6 N1 C10 C31 -64.6(2) . . . . ?
C2 N1 C10 C31 113.90(18) . . . . ?
C6 N1 C10 C21 65.5(2) . . . . ?
C2 N1 C10 C21 -115.92(18) . . . . ?
C8 C9 C10 N1 -3.9(2) . . . . ?
Au C9 C10 N1 167.28(12) . . . . ?
C8 C9 C10 C31 -119.78(19) . . . . ?
Au C9 C10 C31 51.41(19) . . . . ?
C8 C9 C10 C21 110.10(19) . . . . ?
Au C9 C10 C21 -78.72(18) . . . . ?
C9 C8 C11 C13 -109.6(3) . . . . ?
C2 C8 C11 C13 71.2(3) . . . . ?
C9 C8 C11 C14 9.9(3) . . . . ?
C2 C8 C11 C14 -169.3(2) . . . . ?
C9 C8 C11 C12 128.0(2) . . . . ?
C2 C8 C11 C12 -51.3(3) . . . . ?
N1 C10 C21 C22 -128.4(2) . . . . ?
C9 C10 C21 C22 122.4(2) . . . . ?
C31 C10 C21 C22 -2.5(3) . . . . ?
N1 C10 C21 C26 51.4(2) . . . . ?
C9 C10 C21 C26 -57.7(2) . . . . ?
C31 C10 C21 C26 177.36(18) . . . . ?
C26 C21 C22 C23 1.5(3) . . . . ?
C10 C21 C22 C23 -178.67(19) . . . . ?
C21 C22 C23 C24 -1.2(4) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C24 C25 C26 1.3(4) . . . . ?
C24 C25 C26 C21 -1.0(4) . . . . ?
C22 C21 C26 C25 -0.4(3) . . . . ?
C10 C21 C26 C25 179.7(2) . . . . ?
N1 C10 C31 N32 174.48(16) . . . . ?
C9 C10 C31 N32 -76.1(2) . . . . ?
C21 C10 C31 N32 49.6(2) . . . . ?
N1 C10 C31 C36 -11.8(3) . . . . ?
C9 C10 C31 C36 97.7(2) . . . . ?
C21 C10 C31 C36 -136.6(2) . . . . ?
C36 C31 N32 C33 2.2(3) . . . . ?
C10 C31 N32 C33 175.85(17) . . . . ?
C31 N32 C33 C34 -0.9(3) . . . . ?
C31 N32 C33 C37 178.85(19) . . . . ?
N32 C33 C34 C35 -0.7(4) . . . . ?
C37 C33 C34 C35 179.5(2) . . . . ?
C33 C34 C35 C36 1.1(4) . . . . ?
N32 C31 C36 C35 -1.7(3) . . . . ?
C10 C31 C36 C35 -174.9(2) . . . . ?
C34 C35 C36 C31 0.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5 Cl2 0.93 2.96 3.778(2) 147.5 4_675
C7 H7B Cl3 0.96 2.83 3.576(2) 135.6 4_675
C34 H34 Cl1 0.93 2.77 3.653(2) 158.0 2_556
C22 H22 Cl2 0.93 2.68 3.448(2) 140.5 4_575
C13 H13B Cl3 0.96 2.71 3.554(3) 147.8 1_655

_refine_diff_density_max         1.274
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.092

