# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_sbts17
_database_code_depnum_ccdc_archive 'CCDC 1901789'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;
_audit_creation_date             2019-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H18 N3 O P'
_chemical_formula_sum            'C21 H18 N3 O P'
_chemical_formula_weight         359.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   13.9345(6)
_cell_length_b                   9.7852(3)
_cell_length_c                   14.3148(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.293(3)
_cell_angle_gamma                90
_cell_volume                     1873.46(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13841
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      1.80
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.913
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.9655
_exptl_absorpt_correction_T_min  0.8622
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.576
_exptl_crystal_size_mid          0.457
_exptl_crystal_size_min          0.256
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14127
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         1.802
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  STOE-IPDS2
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40mA
_diffrn_source_power             2kW
_diffrn_source_voltage           50kV
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4182
_reflns_number_total             5093
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.71.0.0 (STOE, 2016) X-Area X-Red32 1.63.2.0 (STOE, 2017)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5093
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0615P)²+0.4041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1157
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P 0.39519(2) 0.40955(3) 0.65106(2) 0.03164(10) Uani 1 1 d . . . . .
O O 0.42425(7) 0.54429(9) 0.61864(7) 0.0399(2) Uani 1 1 d . . . . .
N1 N 0.42657(9) 0.16916(12) 0.44357(8) 0.0402(2) Uani 1 1 d . . . . .
N2 N 0.38064(10) 0.08244(12) 0.49096(9) 0.0457(3) Uani 1 1 d . . . . .
N3 N 0.36591(9) 0.14942(12) 0.56519(8) 0.0418(3) Uani 1 1 d . . . . .
C1 C 0.40236(9) 0.27933(13) 0.56510(9) 0.0335(2) Uani 1 1 d . . . . .
C2 C 0.44128(10) 0.29171(14) 0.48701(9) 0.0380(3) Uani 1 1 d . . . . .
H2 H 0.471784 0.369844 0.468150 0.046 Uiso 1 1 calc R . . . .
C3 C 0.45071(12) 0.12600(18) 0.35420(10) 0.0524(4) Uani 1 1 d . . . . .
H3A H 0.457204 0.025244 0.354423 0.063 Uiso 1 1 calc R . . . .
H3B H 0.516033 0.165509 0.353927 0.063 Uiso 1 1 calc R . . . .
C4 C 0.37257(10) 0.16945(14) 0.26251(9) 0.0381(3) Uani 1 1 d . . . . .
C5 C 0.37373(11) 0.30000(15) 0.22564(11) 0.0464(3) Uani 1 1 d . . . . .
H5 H 0.422128 0.364154 0.259742 0.056 Uiso 1 1 calc R . . . .
C6 C 0.30454(14) 0.33794(17) 0.13902(13) 0.0555(4) Uani 1 1 d . . . . .
H6 H 0.305570 0.428020 0.114574 0.067 Uiso 1 1 calc R . . . .
C7 C 0.23458(13) 0.24555(19) 0.08854(12) 0.0562(4) Uani 1 1 d . . . . .
H7 H 0.187862 0.271353 0.029009 0.067 Uiso 1 1 calc R . . . .
C8 C 0.23264(13) 0.1164(2) 0.12453(13) 0.0592(4) Uani 1 1 d . . . . .
H8 H 0.184284 0.052632 0.089834 0.071 Uiso 1 1 calc R . . . .
C9 C 0.30082(13) 0.07783(16) 0.21138(12) 0.0497(3) Uani 1 1 d . . . . .
H9 H 0.298361 -0.011874 0.235995 0.060 Uiso 1 1 calc R . . . .
C10 C 0.47468(9) 0.35443(13) 0.76748(9) 0.0349(3) Uani 1 1 d . . . . .
C11 C 0.56642(11) 0.29419(16) 0.77206(11) 0.0450(3) Uani 1 1 d . . . . .
H11 H 0.583347 0.273614 0.713778 0.054 Uiso 1 1 calc R . . . .
C12 C 0.63345(12) 0.26404(18) 0.86199(13) 0.0534(4) Uani 1 1 d . . . . .
H12 H 0.696380 0.224198 0.864861 0.064 Uiso 1 1 calc R . . . .
C13 C 0.60879(12) 0.29179(16) 0.94672(11) 0.0497(3) Uani 1 1 d . . . . .
H13 H 0.654673 0.270693 1.007816 0.060 Uiso 1 1 calc R . . . .
C14 C 0.51787(12) 0.35000(16) 0.94321(10) 0.0481(3) Uani 1 1 d . . . . .
H14 H 0.500704 0.367233 1.001828 0.058 Uiso 1 1 calc R . . . .
C15 C 0.45094(11) 0.38373(14) 0.85395(10) 0.0420(3) Uani 1 1 d . . . . .
H15 H 0.389218 0.426618 0.851886 0.050 Uiso 1 1 calc R . . . .
C16 C 0.26853(9) 0.40602(12) 0.65863(9) 0.0330(2) Uani 1 1 d . . . . .
C17 C 0.23132(10) 0.29803(14) 0.70215(10) 0.0405(3) Uani 1 1 d . . . . .
H17 H 0.274273 0.225504 0.732209 0.049 Uiso 1 1 calc R . . . .
C18 C 0.13133(12) 0.29702(16) 0.70134(12) 0.0489(3) Uani 1 1 d . . . . .
H18 H 0.105948 0.224178 0.731320 0.059 Uiso 1 1 calc R . . . .
C19 C 0.06871(12) 0.40251(18) 0.65668(13) 0.0522(4) Uani 1 1 d . . . . .
H19 H 0.000185 0.400818 0.655409 0.063 Uiso 1 1 calc R . . . .
C20 C 0.10496(11) 0.51005(16) 0.61403(12) 0.0493(3) Uani 1 1 d . . . . .
H20 H 0.061614 0.582280 0.584124 0.059 Uiso 1 1 calc R . . . .
C21 C 0.20520(10) 0.51242(14) 0.61492(10) 0.0403(3) Uani 1 1 d . . . . .
H21 H 0.230346 0.586397 0.585806 0.048 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P O 1.4909(9) . ?
P C1 1.7935(13) . ?
P C10 1.8054(13) . ?
P C16 1.7987(12) . ?
N1 N2 1.3541(17) . ?
N1 C2 1.3399(17) . ?
N1 C3 1.4729(17) . ?
N2 N3 1.3127(16) . ?
N3 C1 1.3691(16) . ?
C1 C2 1.3778(18) . ?
C2 H2 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.512(2) . ?
C4 C5 1.384(2) . ?
C4 C9 1.389(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.368(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.3925(19) . ?
C10 C15 1.3977(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.3937(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.3982(17) . ?
C16 C21 1.3944(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.3901(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(2) . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O P C1 110.02(6) . . ?
O P C10 113.68(6) . . ?
O P C16 113.11(6) . . ?
C1 P C10 106.45(6) . . ?
C1 P C16 105.79(6) . . ?
C16 P C10 107.27(6) . . ?
N2 N1 C3 120.71(13) . . ?
C2 N1 N2 111.14(11) . . ?
C2 N1 C3 128.12(13) . . ?
N3 N2 N1 107.21(11) . . ?
N2 N3 C1 108.70(11) . . ?
N3 C1 P 124.54(9) . . ?
N3 C1 C2 108.24(11) . . ?
C2 C1 P 127.19(10) . . ?
N1 C2 C1 104.72(11) . . ?
N1 C2 H2 127.6 . . ?
C1 C2 H2 127.6 . . ?
N1 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
N1 C3 C4 112.89(11) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C5 C4 C3 120.52(14) . . ?
C5 C4 C9 118.59(14) . . ?
C9 C4 C3 120.83(14) . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.47(14) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.30(15) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.67(15) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.51(15) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 H9 119.8 . . ?
C8 C9 C4 120.46(15) . . ?
C8 C9 H9 119.8 . . ?
C11 C10 P 119.16(10) . . ?
C11 C10 C15 119.17(12) . . ?
C15 C10 P 121.32(10) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.10(14) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.25(15) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.24(14) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.24(14) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 119.97(13) . . ?
C14 C15 H15 120.0 . . ?
C17 C16 P 122.29(10) . . ?
C21 C16 P 117.83(9) . . ?
C21 C16 C17 119.81(12) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.85(13) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.88(14) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.66(14) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.90(14) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 C16 119.89(13) . . ?
C20 C21 H21 120.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tps263
_database_code_depnum_ccdc_archive 'CCDC 1901792'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;
_audit_creation_date             2019-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT342_tps263              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02787 Ang.  
RESPONSE: Twinned crystals. Disorder of phenyl rings and solvent thf.  
;

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H52 Au2 Cl2 Cu N6 O2 P2, F6 P, 2(C4 H8 O)'
_chemical_formula_sum            'C58 H68 Au2 Cl2 Cu F6 N6 O4 P3'
_chemical_formula_weight         1648.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.3665(4)
_cell_length_b                   27.9101(11)
_cell_length_c                   21.4135(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.509(3)
_cell_angle_gamma                90
_cell_volume                     6189.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28404
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      1.46
_shelx_estimated_absorpt_T_max   0.350
_shelx_estimated_absorpt_T_min   0.218
_exptl_absorpt_coefficient_mu    5.33
_exptl_absorpt_correction_T_max  0.4780
_exptl_absorpt_correction_T_min  0.1678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.329
_exptl_crystal_size_min          0.251
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34254
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.066
_diffrn_reflns_theta_min         1.459
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9808
_reflns_number_total             14732
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         2.906
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         14732
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0831
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+288.1349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2401
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9307(10)
 0.0693(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Restrained distances
 O4B-C55B \\sim O4B-C58
 with sigma of 0.02
 O4A-C55A \\sim O4A-C58
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O3A \\sim C51A \\sim C52A \\sim C53A \\sim C54A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
O3B \\sim C51B \\sim C52B \\sim C53B \\sim C54B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
P3 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma
of 0.008 and sigma for terminal atoms of 0.016
O4A \\sim O4B: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
C57 \\sim O4B \\sim C55B \\sim C56B: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
5. Others
 Fixed Sof: H57A(0.75) H57B(0.75) H57C(0.25) H57D(0.25) H58C(0.25) H58D(0.25)
 H58A(0.75) H58B(0.75) O4A(0.75) C55A(0.75) H55A(0.75) H55B(0.75) C56A(0.75)
 H56A(0.75) H56B(0.75) O4B(0.25) C55B(0.25) H55C(0.25) H55D(0.25) C56B(0.25)
 H56C(0.25) H56D(0.25) O3A(0.66667) C51A(0.66667) H51A(0.66667) H51B(0.66667)
 C52A(0.66667) H52A(0.66667) H52B(0.66667) C53A(0.66667) H53A(0.66667)
 H53B(0.66667) C54A(0.66667) H54A(0.66667) H54B(0.66667) O3B(0.33333)
 C51B(0.33333) H51C(0.33333) H51D(0.33333) C52B(0.33333) H52C(0.33333)
 H52D(0.33333) C53B(0.33333) H53C(0.33333) H53D(0.33333) C54B(0.33333)
 H54C(0.33333) H54D(0.33333)
6.a Free rotating group:
 O3A(C51A,C52A,C53A), O3B(C51B,C52B,C53B,C54B)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C24(H24A,H24B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
  C57(H57A,H57B), C57(H57C,H57D), C58(H58C,H58D), C58(H58A,H58B), C55A(H55A,
 H55B), C56A(H56A,H56B), C55B(H55C,H55D), C56B(H56C,H56D), C51A(H51A,H51B),
 C52A(H52A,H52B), C53A(H53A,H53B), C54A(H54A,H54B), C51B(H51C,H51D), C52B(H52C,
 H52D), C53B(H53C,H53D), C54B(H54C,H54D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.65919(6) 0.52879(2) 0.84220(3) 0.02562(15) Uani 1 1 d . . . . .
Au2 Au 0.62264(6) 0.52725(2) 0.67993(3) 0.02872(16) Uani 1 1 d . . . . .
Cu Cu 0.39205(19) 0.52700(7) 0.77452(9) 0.0272(4) Uani 1 1 d . . . . .
Cl1 Cl 0.7374(4) 0.45280(15) 0.8289(2) 0.0338(9) Uani 1 1 d . . . . .
Cl2 Cl 0.7386(4) 0.59607(15) 0.6986(2) 0.0353(9) Uani 1 1 d . . . . .
P1 P 0.5940(4) 0.60324(14) 0.8616(2) 0.0246(8) Uani 1 1 d . . . . .
P2 P 0.5235(4) 0.45824(15) 0.6565(2) 0.0290(9) Uani 1 1 d . . . . .
O1 O 0.2626(10) 0.5300(4) 0.8620(6) 0.029(2) Uani 1 1 d . . . . .
O2 O 0.2041(13) 0.5150(5) 0.7162(7) 0.049(4) Uani 1 1 d . . . . .
N1 N 0.3937(15) 0.6646(5) 0.7238(6) 0.030(3) Uani 1 1 d . . . . .
N2 N 0.3520(13) 0.6188(4) 0.7193(6) 0.023(3) Uani 1 1 d . . . . .
N3 N 0.4110(14) 0.5958(5) 0.7643(7) 0.028(3) Uani 1 1 d . . . . .
N4 N 0.4011(13) 0.3858(5) 0.7991(7) 0.026(3) Uani 1 1 d . . . . .
N5 N 0.3850(13) 0.4307(4) 0.8198(7) 0.027(3) Uani 1 1 d . . . . .
N6 N 0.4226(12) 0.4590(5) 0.7741(6) 0.023(3) Uani 1 1 d . . . . .
C1 C 0.4949(15) 0.6254(6) 0.7981(8) 0.026(3) Uani 1 1 d . . . . .
C2 C 0.4810(16) 0.6696(6) 0.7709(8) 0.028(3) Uani 1 1 d . . . . .
H2 H 0.524819 0.698249 0.783193 0.034 Uiso 1 1 calc R . . . .
C3 C 0.3525(18) 0.6987(6) 0.6755(9) 0.036(4) Uani 1 1 d . . . . .
H3A H 0.347818 0.731003 0.694354 0.043 Uiso 1 1 calc R . . . .
H3B H 0.264646 0.690004 0.659365 0.043 Uiso 1 1 calc R . . . .
C4 C 0.4422(17) 0.7005(7) 0.6211(8) 0.032(4) Uani 1 1 d . . . . .
C5 C 0.5051(18) 0.6597(7) 0.6019(9) 0.037(4) Uani 1 1 d . . . . .
H5 H 0.495320 0.630106 0.623155 0.045 Uiso 1 1 calc R . . . .
C6 C 0.584(2) 0.6630(9) 0.5499(10) 0.050(6) Uani 1 1 d . . . . .
H6 H 0.627832 0.635331 0.535911 0.060 Uiso 1 1 calc R . . . .
C7 C 0.5990(18) 0.7059(9) 0.5195(9) 0.046(5) Uani 1 1 d . . . . .
H7 H 0.654806 0.707975 0.485570 0.055 Uiso 1 1 calc R . . . .
C8 C 0.534(2) 0.7450(9) 0.5378(10) 0.051(6) Uani 1 1 d . . . . .
H8 H 0.540577 0.773984 0.514855 0.061 Uiso 1 1 calc R . . . .
C9 C 0.4583(19) 0.7438(8) 0.5890(10) 0.041(5) Uani 1 1 d . . . . .
H9 H 0.417130 0.772092 0.602580 0.049 Uiso 1 1 calc R . . . .
C10 C 0.4998(15) 0.6086(6) 0.9304(8) 0.024(3) Uani 1 1 d . . . . .
C11 C 0.4073(18) 0.6455(6) 0.9362(8) 0.033(4) Uani 1 1 d . . . . .
H11 H 0.389508 0.666981 0.902498 0.039 Uiso 1 1 calc R . . . .
C12 C 0.3438(18) 0.6502(7) 0.9904(9) 0.035(4) Uani 1 1 d . . . . .
H12 H 0.284179 0.675708 0.994673 0.042 Uiso 1 1 calc R . . . .
C13 C 0.3654(18) 0.6180(7) 1.0394(9) 0.035(4) Uani 1 1 d . . . . .
H13 H 0.321729 0.621496 1.077179 0.042 Uiso 1 1 calc R . . . .
C14 C 0.4511(17) 0.5809(6) 1.0320(8) 0.032(4) Uani 1 1 d . . . . .
H14 H 0.463374 0.557998 1.064558 0.038 Uiso 1 1 calc R . . . .
C15 C 0.5189(17) 0.5764(6) 0.9790(7) 0.028(3) Uani 1 1 d . . . . .
H15 H 0.579242 0.551004 0.975537 0.033 Uiso 1 1 calc R . . . .
C16 C 0.7235(17) 0.6471(6) 0.8724(8) 0.027(3) Uani 1 1 d . . . . .
C17 C 0.8443(16) 0.6368(6) 0.8490(8) 0.027(3) Uani 1 1 d . . . . .
H17 H 0.856586 0.607178 0.828292 0.032 Uiso 1 1 calc R . . . .
C18 C 0.9472(17) 0.6689(7) 0.8554(9) 0.037(4) Uani 1 1 d . . . . .
H18 H 1.028630 0.661730 0.838945 0.044 Uiso 1 1 calc R . . . .
C19 C 0.926(2) 0.7114(7) 0.8864(10) 0.044(5) Uani 1 1 d . . . . .
H19 H 0.995874 0.733114 0.893757 0.053 Uiso 1 1 calc R . . . .
C20 C 0.804(2) 0.7230(8) 0.9072(11) 0.050(5) Uani 1 1 d . . . . .
H20 H 0.789481 0.753255 0.925956 0.060 Uiso 1 1 calc R . . . .
C21 C 0.7059(19) 0.6905(7) 0.9004(10) 0.040(4) Uani 1 1 d . . . . .
H21 H 0.623612 0.698287 0.915383 0.048 Uiso 1 1 calc R . . . .
C22 C 0.4629(17) 0.4306(6) 0.7242(8) 0.031(4) Uani 1 1 d . . . . .
C23 C 0.4486(16) 0.3843(6) 0.7425(8) 0.029(4) Uani 1 1 d . . . . .
H23 H 0.468570 0.356425 0.719383 0.035 Uiso 1 1 calc R . . . .
C24 C 0.3631(16) 0.3460(6) 0.8397(8) 0.029(4) Uani 1 1 d . . . . .
H24A H 0.433959 0.339297 0.870986 0.035 Uiso 1 1 calc R . . . .
H24B H 0.348793 0.316785 0.814084 0.035 Uiso 1 1 calc R . . . .
C25 C 0.2407(15) 0.3576(5) 0.8733(9) 0.026(3) Uani 1 1 d . . . . .
C26 C 0.1274(16) 0.3699(6) 0.8378(9) 0.031(4) Uani 1 1 d . . . . .
H26 H 0.126700 0.369789 0.793373 0.038 Uiso 1 1 calc R . . . .
C27 C 0.0201(17) 0.3817(7) 0.8678(11) 0.042(5) Uani 1 1 d . . . . .
H27 H -0.055827 0.390483 0.844131 0.050 Uiso 1 1 calc R . . . .
C28 C 0.0182(17) 0.3814(7) 0.9318(10) 0.038(4) Uani 1 1 d . . . . .
H28 H -0.059052 0.389464 0.951621 0.045 Uiso 1 1 calc R . . . .
C29 C 0.127(2) 0.3694(7) 0.9678(9) 0.039(4) Uani 1 1 d . . . . .
H29 H 0.126339 0.369178 1.012133 0.047 Uiso 1 1 calc R . . . .
C30 C 0.2393(16) 0.3576(6) 0.9368(9) 0.029(4) Uani 1 1 d . . . . .
H30 H 0.315715 0.349514 0.960561 0.035 Uiso 1 1 calc R . . . .
C31 C 0.6312(19) 0.4117(6) 0.6278(8) 0.034(4) Uani 1 1 d . . . . .
C32 C 0.740(2) 0.4021(7) 0.6655(12) 0.050(5) Uani 1 1 d . . . . .
H32 H 0.751611 0.416281 0.705684 0.060 Uiso 1 1 calc R . . . .
C33 C 0.8345(19) 0.3708(7) 0.6430(11) 0.043(5) Uani 1 1 d . . . . .
H33 H 0.910503 0.364089 0.667806 0.052 Uiso 1 1 calc R . . . .
C34 C 0.816(2) 0.3502(8) 0.5854(11) 0.048(5) Uani 1 1 d . . . . .
H34 H 0.880591 0.329323 0.570587 0.057 Uiso 1 1 calc R . . . .
C35 C 0.706(2) 0.3591(8) 0.5483(10) 0.050(6) Uani 1 1 d . . . . .
H35 H 0.693786 0.343747 0.508910 0.060 Uiso 1 1 calc R . . . .
C36 C 0.6130(19) 0.3911(7) 0.5697(10) 0.039(4) Uani 1 1 d . . . . .
H36 H 0.538142 0.398419 0.544298 0.047 Uiso 1 1 calc R . . . .
C37 C 0.3896(18) 0.4618(6) 0.6009(8) 0.033(4) Uani 1 1 d . . . . .
C38 C 0.2978(18) 0.4244(6) 0.5943(8) 0.033(4) Uani 1 1 d . . . . .
H38 H 0.305684 0.397209 0.620891 0.040 Uiso 1 1 calc R . . . .
C39 C 0.197(2) 0.4266(8) 0.5500(9) 0.044(5) Uani 1 1 d . . . . .
H39 H 0.134109 0.401840 0.547287 0.052 Uiso 1 1 calc R . . . .
C40 C 0.189(2) 0.4652(10) 0.5099(10) 0.054(6) Uani 1 1 d . . . . .
H40 H 0.121817 0.466661 0.478351 0.065 Uiso 1 1 calc R . . . .
C41 C 0.276(2) 0.5008(9) 0.5151(11) 0.056(6) Uani 1 1 d . . . . .
H41 H 0.267341 0.527707 0.488064 0.067 Uiso 1 1 calc R . . . .
C42 C 0.378(2) 0.4989(7) 0.5595(10) 0.042(5) Uani 1 1 d . . . . .
H42 H 0.441285 0.523719 0.560828 0.050 Uiso 1 1 calc R . . . .
C43 C 0.1545(19) 0.5627(8) 0.8619(10) 0.047(5) Uani 1 1 d . . . . .
H43A H 0.113635 0.565684 0.819394 0.056 Uiso 1 1 calc R . . . .
H43B H 0.182593 0.594905 0.876467 0.056 Uiso 1 1 calc R . . . .
C44 C 0.0602(18) 0.5405(7) 0.9071(10) 0.041(5) Uani 1 1 d . . . . .
H44A H 0.005313 0.565184 0.925804 0.049 Uiso 1 1 calc R . . . .
H44B H 0.004529 0.516021 0.886023 0.049 Uiso 1 1 calc R . . . .
C45 C 0.1532(19) 0.5179(8) 0.9562(9) 0.043(5) Uani 1 1 d . . . . .
H45A H 0.185688 0.541876 0.987001 0.052 Uiso 1 1 calc R . . . .
H45B H 0.111555 0.491283 0.978365 0.052 Uiso 1 1 calc R . . . .
C46 C 0.2612(17) 0.4995(6) 0.9161(9) 0.033(4) Uani 1 1 d . . . . .
H46A H 0.345287 0.501034 0.939779 0.040 Uiso 1 1 calc R . . . .
H46B H 0.244639 0.465904 0.903401 0.040 Uiso 1 1 calc R . . . .
C47 C 0.134(2) 0.5451(8) 0.6706(10) 0.049(5) Uani 1 1 d . . . . .
H47A H 0.185905 0.550393 0.633424 0.059 Uiso 1 1 calc R . . . .
H47B H 0.113627 0.576568 0.689062 0.059 Uiso 1 1 calc R . . . .
C48 C 0.0116(19) 0.5176(7) 0.6531(10) 0.046(5) Uani 1 1 d . . . . .
H48A H -0.059929 0.539546 0.640505 0.055 Uiso 1 1 calc R . . . .
H48B H 0.025401 0.494622 0.618854 0.055 Uiso 1 1 calc R . . . .
C49 C -0.014(2) 0.4926(10) 0.7120(13) 0.065(7) Uani 1 1 d . . . . .
H49A H -0.072396 0.464780 0.704675 0.078 Uiso 1 1 calc R . . . .
H49B H -0.052201 0.514406 0.742695 0.078 Uiso 1 1 calc R . . . .
C50 C 0.1210(18) 0.4768(7) 0.7332(10) 0.040(4) Uani 1 1 d . . . . .
H50A H 0.126700 0.471565 0.779006 0.048 Uiso 1 1 calc R . . . .
H50B H 0.144649 0.446687 0.712129 0.048 Uiso 1 1 calc R . . . .
P3 P 0.2034(5) 0.2849(2) 0.6536(3) 0.0430(12) Uani 1 1 d . U . . .
F1 F 0.3480(11) 0.3035(4) 0.6446(6) 0.049(3) Uani 1 1 d . U . . .
F2 F 0.1534(15) 0.3140(6) 0.5949(8) 0.079(4) Uani 1 1 d . U . . .
F3 F 0.2368(16) 0.2403(6) 0.6151(10) 0.089(5) Uani 1 1 d . U . . .
F4 F 0.2506(19) 0.2661(8) 0.7190(9) 0.104(5) Uani 1 1 d . U . . .
F5 F 0.1718(16) 0.3352(6) 0.6889(9) 0.089(5) Uani 1 1 d . U . . .
F6 F 0.0596(13) 0.2665(5) 0.6618(8) 0.068(4) Uani 1 1 d . U . . .
C57 C 0.683(2) 0.7786(9) 0.7266(12) 0.056(6) Uani 1 1 d . U . . .
H57A H 0.595555 0.772955 0.707552 0.068 Uiso 0.75 1 calc R . P A 1
H57B H 0.674924 0.790266 0.769931 0.068 Uiso 0.75 1 calc R . P A 1
H57C H 0.625109 0.796946 0.753346 0.068 Uiso 0.25 1 calc R . P B 2
H57D H 0.627594 0.759110 0.697583 0.068 Uiso 0.25 1 calc R . P B 2
C58 C 0.755(2) 0.8130(8) 0.6893(12) 0.051(5) Uani 1 1 d D . . . .
H58C H 0.738239 0.807780 0.643989 0.061 Uiso 0.25 1 calc R . P C 2
H58D H 0.733390 0.846415 0.699871 0.061 Uiso 0.25 1 calc R . P C 2
H58A H 0.718177 0.814153 0.645997 0.061 Uiso 0.75 1 calc R . P D 1
H58B H 0.750213 0.845414 0.707681 0.061 Uiso 0.75 1 calc R . P D 1
O4A O 0.889(5) 0.7975(16) 0.6892(13) 0.054(8) Uani 0.75 1 d D U P E 1
C55A C 0.897(3) 0.7526(10) 0.7234(15) 0.048(7) Uani 0.75 1 d D . P E 1
H55A H 0.933421 0.757952 0.766268 0.057 Uiso 0.75 1 calc R . P E 1
H55B H 0.952482 0.729578 0.701997 0.057 Uiso 0.75 1 calc R . P E 1
C56A C 0.763(3) 0.7336(10) 0.7255(16) 0.044(7) Uani 0.75 1 d . . P E 1
H56A H 0.752480 0.714089 0.763528 0.053 Uiso 0.75 1 calc R . P E 1
H56B H 0.740688 0.713952 0.688151 0.053 Uiso 0.75 1 calc R . P E 1
O4B O 0.891(15) 0.802(5) 0.708(5) 0.054(12) Uani 0.25 1 d D U P E 2
C55B C 0.877(10) 0.779(4) 0.769(5) 0.065(16) Uani 0.25 1 d D U P E 2
H55C H 0.874270 0.802361 0.802853 0.078 Uiso 0.25 1 calc R . P E 2
H55D H 0.949077 0.755900 0.777976 0.078 Uiso 0.25 1 calc R . P E 2
C56B C 0.746(10) 0.752(4) 0.760(5) 0.060(15) Uani 0.25 1 d . U P E 2
H56C H 0.757780 0.720252 0.739031 0.072 Uiso 0.25 1 calc R . P E 2
H56D H 0.705818 0.746513 0.800161 0.072 Uiso 0.25 1 calc R . P E 2
O3A O 0.148(3) 0.6914(13) 0.557(2) 0.055(8) Uani 0.6667 1 d . U P F 1
C51A C 0.082(4) 0.7356(10) 0.5670(17) 0.052(10) Uani 0.6667 1 d G U P F 1
H51A H 0.113975 0.760887 0.539291 0.063 Uiso 0.6667 1 calc R . P F 1
H51B H 0.094649 0.746257 0.610928 0.063 Uiso 0.6667 1 calc R . P F 1
C52A C -0.061(3) 0.7257(11) 0.5516(18) 0.076(12) Uani 0.6667 1 d G U P F 1
H52A H -0.083640 0.730749 0.506616 0.091 Uiso 0.6667 1 calc R . P F 1
H52B H -0.117587 0.746063 0.576739 0.091 Uiso 0.6667 1 calc R . P F 1
C53A C -0.073(3) 0.6726(11) 0.570(2) 0.070(10) Uani 0.6667 1 d G U P F 1
H53A H -0.104519 0.669203 0.612264 0.084 Uiso 0.6667 1 calc R . P F 1
H53B H -0.132080 0.655456 0.539858 0.084 Uiso 0.6667 1 calc R . P F 1
C54A C 0.060(4) 0.6536(15) 0.567(2) 0.063(9) Uani 0.6667 1 d . U P F 1
H54A H 0.084511 0.636662 0.606079 0.076 Uiso 0.6667 1 calc R . P F 1
H54B H 0.064271 0.630321 0.531888 0.076 Uiso 0.6667 1 calc R . P F 1
O3B O 0.119(5) 0.685(3) 0.564(3) 0.052(14) Uani 0.3333 1 d . U P G 2
C51B C 0.068(8) 0.732(2) 0.552(3) 0.046(15) Uani 0.3333 1 d G U P G 2
H51C H 0.075478 0.740746 0.506951 0.056 Uiso 0.3333 1 calc R . P G 2
H51D H 0.114900 0.756626 0.577436 0.056 Uiso 0.3333 1 calc R . P G 2
C52B C -0.075(7) 0.731(2) 0.568(3) 0.069(17) Uani 0.3333 1 d G U P G 2
H52C H -0.130415 0.720182 0.531922 0.082 Uiso 0.3333 1 calc R . P G 2
H52D H -0.104652 0.762214 0.582758 0.082 Uiso 0.3333 1 calc R . P G 2
C53B C -0.072(6) 0.693(2) 0.621(3) 0.076(16) Uani 0.3333 1 d G U P G 2
H53C H -0.045124 0.707888 0.661460 0.091 Uiso 0.3333 1 calc R . P G 2
H53D H -0.157124 0.677820 0.624219 0.091 Uiso 0.3333 1 calc R . P G 2
C54B C 0.029(6) 0.6579(17) 0.599(3) 0.055(14) Uani 0.3333 1 d G U P G 2
H54C H 0.074311 0.642215 0.635096 0.066 Uiso 0.3333 1 calc R . P G 2
H54D H -0.011911 0.632817 0.571999 0.066 Uiso 0.3333 1 calc R . P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2 3.4791(9) . ?
Au1 Cu 3.069(2) . ?
Au1 Cl1 2.293(4) . ?
Au1 P1 2.230(4) . ?
Au2 Cu 3.200(2) . ?
Au2 Cl2 2.292(4) . ?
Au2 P2 2.230(4) . ?
Cu O1 2.354(11) . ?
Cu O2 2.292(13) . ?
Cu N3 1.944(13) . ?
Cu N6 1.923(13) . ?
P1 C1 1.779(17) . ?
P1 C10 1.807(17) . ?
P1 C16 1.823(18) . ?
P2 C22 1.781(17) . ?
P2 C31 1.835(19) . ?
P2 C37 1.79(2) . ?
O1 C43 1.45(2) . ?
O1 C46 1.44(2) . ?
O2 C47 1.46(2) . ?
O2 C50 1.43(2) . ?
N1 N2 1.351(18) . ?
N1 C2 1.33(2) . ?
N1 C3 1.46(2) . ?
N2 N3 1.289(19) . ?
N3 C1 1.38(2) . ?
N4 N5 1.341(18) . ?
N4 C23 1.33(2) . ?
N4 C24 1.48(2) . ?
N5 N6 1.330(19) . ?
N6 C22 1.41(2) . ?
C1 C2 1.37(2) . ?
C3 C4 1.52(3) . ?
C4 C5 1.38(3) . ?
C4 C9 1.40(3) . ?
C5 C6 1.42(3) . ?
C6 C7 1.37(3) . ?
C7 C8 1.35(3) . ?
C8 C9 1.38(3) . ?
C10 C11 1.42(2) . ?
C10 C15 1.38(2) . ?
C11 C12 1.36(3) . ?
C12 C13 1.39(3) . ?
C13 C14 1.38(3) . ?
C14 C15 1.37(2) . ?
C16 C17 1.40(2) . ?
C16 C21 1.37(2) . ?
C17 C18 1.39(2) . ?
C18 C19 1.38(3) . ?
C19 C20 1.40(3) . ?
C20 C21 1.37(3) . ?
C22 C23 1.36(2) . ?
C24 C25 1.52(2) . ?
C25 C26 1.41(2) . ?
C25 C30 1.36(2) . ?
C26 C27 1.35(3) . ?
C27 C28 1.37(3) . ?
C28 C29 1.38(3) . ?
C29 C30 1.40(3) . ?
C31 C32 1.39(3) . ?
C31 C36 1.38(3) . ?
C32 C33 1.41(3) . ?
C33 C34 1.37(3) . ?
C34 C35 1.38(3) . ?
C35 C36 1.41(3) . ?
C37 C38 1.42(2) . ?
C37 C42 1.37(3) . ?
C38 C39 1.38(3) . ?
C39 C40 1.38(3) . ?
C40 C41 1.34(3) . ?
C41 C42 1.40(3) . ?
C43 C44 1.54(3) . ?
C44 C45 1.53(3) . ?
C45 C46 1.53(2) . ?
C47 C48 1.52(3) . ?
C48 C49 1.48(3) . ?
C49 C50 1.52(3) . ?
P3 F1 1.606(12) . ?
P3 F2 1.566(16) . ?
P3 F3 1.538(16) . ?
P3 F4 1.556(19) . ?
P3 F5 1.635(17) . ?
P3 F6 1.593(13) . ?
C57 C58 1.48(3) . ?
C57 C56A 1.51(4) . ?
C57 C56B 1.21(11) . ?
C58 O4A 1.45(4) . ?
C58 O4B 1.47(13) . ?
O4A C55A 1.45(4) . ?
C55A C56A 1.48(4) . ?
O4B C55B 1.47(12) . ?
C55B C56B 1.55(13) . ?
O3A C51A 1.4345 . ?
O3A C54A 1.41(4) . ?
C51A C52A 1.5315 . ?
C52A C53A 1.5370 . ?
C53A C54A 1.48(5) . ?
O3B C51B 1.4361 . ?
O3B C54B 1.4365 . ?
C51B C52B 1.5319 . ?
C52B C53B 1.5347 . ?
C53B C54B 1.5322 . ?

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
Cu Au1 Au2 58.10(4) . . ?
Cl1 Au1 Au2 83.58(12) . . ?
Cl1 Au1 Cu 104.06(12) . . ?
P1 Au1 Au2 100.21(12) . . ?
P1 Au1 Cu 80.14(12) . . ?
P1 Au1 Cl1 175.48(16) . . ?
Cu Au2 Au1 54.52(4) . . ?
Cl2 Au2 Au1 77.41(12) . . ?
Cl2 Au2 Cu 106.99(12) . . ?
P2 Au2 Au1 105.35(12) . . ?
P2 Au2 Cu 77.94(12) . . ?
P2 Au2 Cl2 175.00(17) . . ?
Au1 Cu Au2 67.37(4) . . ?
O1 Cu Au1 99.1(3) . . ?
O1 Cu Au2 166.3(3) . . ?
O2 Cu Au1 170.9(4) . . ?
O2 Cu Au2 107.2(4) . . ?
O2 Cu O1 86.5(5) . . ?
N3 Cu Au1 86.8(4) . . ?
N3 Cu Au2 81.0(4) . . ?
N3 Cu O1 96.8(5) . . ?
N3 Cu O2 99.8(5) . . ?
N6 Cu Au1 82.7(4) . . ?
N6 Cu Au2 82.6(4) . . ?
N6 Cu O1 98.0(5) . . ?
N6 Cu O2 89.4(5) . . ?
N6 Cu N3 163.0(6) . . ?
C1 P1 Au1 110.5(6) . . ?
C1 P1 C10 106.2(8) . . ?
C1 P1 C16 105.1(8) . . ?
C10 P1 Au1 114.1(5) . . ?
C10 P1 C16 105.2(7) . . ?
C16 P1 Au1 114.9(6) . . ?
C22 P2 Au2 111.4(6) . . ?
C22 P2 C31 102.0(8) . . ?
C22 P2 C37 105.9(8) . . ?
C31 P2 Au2 113.9(6) . . ?
C37 P2 Au2 116.0(6) . . ?
C37 P2 C31 106.4(9) . . ?
C43 O1 Cu 119.4(10) . . ?
C46 O1 Cu 130.2(9) . . ?
C46 O1 C43 109.9(13) . . ?
C47 O2 Cu 131.8(12) . . ?
C50 O2 Cu 118.6(11) . . ?
C50 O2 C47 108.3(15) . . ?
N2 N1 C3 119.0(14) . . ?
C2 N1 N2 111.1(13) . . ?
C2 N1 C3 129.5(15) . . ?
N3 N2 N1 106.1(12) . . ?
N2 N3 Cu 121.9(11) . . ?
N2 N3 C1 111.2(13) . . ?
C1 N3 Cu 126.6(11) . . ?
N5 N4 C24 117.9(14) . . ?
C23 N4 N5 112.8(14) . . ?
C23 N4 C24 129.3(14) . . ?
N6 N5 N4 105.5(13) . . ?
N5 N6 Cu 122.0(10) . . ?
N5 N6 C22 109.2(12) . . ?
C22 N6 Cu 127.8(11) . . ?
N3 C1 P1 121.5(12) . . ?
C2 C1 P1 133.2(14) . . ?
C2 C1 N3 105.3(14) . . ?
N1 C2 C1 106.3(15) . . ?
N1 C3 C4 113.3(15) . . ?
C5 C4 C3 120.7(16) . . ?
C5 C4 C9 119.7(18) . . ?
C9 C4 C3 119.5(17) . . ?
C4 C5 C6 118.4(18) . . ?
C7 C6 C5 121(2) . . ?
C8 C7 C6 120.0(19) . . ?
C7 C8 C9 121(2) . . ?
C8 C9 C4 120(2) . . ?
C11 C10 P1 121.6(13) . . ?
C15 C10 P1 119.6(12) . . ?
C15 C10 C11 118.8(16) . . ?
C12 C11 C10 119.9(16) . . ?
C11 C12 C13 120.7(17) . . ?
C14 C13 C12 118.9(17) . . ?
C15 C14 C13 121.5(17) . . ?
C14 C15 C10 120.2(16) . . ?
C17 C16 P1 118.9(12) . . ?
C21 C16 P1 122.6(14) . . ?
C21 C16 C17 118.5(16) . . ?
C18 C17 C16 121.8(16) . . ?
C19 C18 C17 117.5(18) . . ?
C18 C19 C20 121.0(19) . . ?
C21 C20 C19 120(2) . . ?
C20 C21 C16 121.5(19) . . ?
N6 C22 P2 120.1(12) . . ?
C23 C22 P2 133.8(15) . . ?
C23 C22 N6 106.1(14) . . ?
N4 C23 C22 106.4(15) . . ?
N4 C24 C25 111.6(13) . . ?
C26 C25 C24 119.2(16) . . ?
C30 C25 C24 121.2(15) . . ?
C30 C25 C26 119.6(16) . . ?
C27 C26 C25 119.0(18) . . ?
C26 C27 C28 121.5(18) . . ?
C27 C28 C29 120.8(17) . . ?
C28 C29 C30 117.9(18) . . ?
C25 C30 C29 121.2(17) . . ?
C32 C31 P2 115.8(15) . . ?
C36 C31 P2 122.5(16) . . ?
C36 C31 C32 121.4(19) . . ?
C31 C32 C33 119(2) . . ?
C34 C33 C32 120(2) . . ?
C33 C34 C35 121.3(19) . . ?
C34 C35 C36 119.2(19) . . ?
C31 C36 C35 119.4(19) . . ?
C38 C37 P2 121.6(13) . . ?
C42 C37 P2 121.0(15) . . ?
C42 C37 C38 117.2(18) . . ?
C39 C38 C37 121.4(17) . . ?
C40 C39 C38 119(2) . . ?
C41 C40 C39 120(2) . . ?
C40 C41 C42 121(2) . . ?
C37 C42 C41 120.7(19) . . ?
O1 C43 C44 104.9(14) . . ?
C45 C44 C43 101.6(15) . . ?
C46 C45 C44 102.0(16) . . ?
O1 C46 C45 106.7(14) . . ?
O2 C47 C48 105.1(17) . . ?
C49 C48 C47 102.2(17) . . ?
C48 C49 C50 101.1(18) . . ?
O2 C50 C49 105.5(16) . . ?
F1 P3 F5 89.1(8) . . ?
F2 P3 F1 90.8(8) . . ?
F2 P3 F5 81.9(10) . . ?
F2 P3 F6 88.7(8) . . ?
F3 P3 F1 87.9(8) . . ?
F3 P3 F2 93.7(11) . . ?
F3 P3 F4 98.1(12) . . ?
F3 P3 F5 174.7(11) . . ?
F3 P3 F6 91.8(9) . . ?
F4 P3 F1 87.6(9) . . ?
F4 P3 F2 168.0(12) . . ?
F4 P3 F5 86.2(12) . . ?
F4 P3 F6 93.0(9) . . ?
F6 P3 F1 179.5(9) . . ?
F6 P3 F5 91.1(9) . . ?
C58 C57 C56A 104(2) . . ?
C56B C57 C58 116(6) . . ?
O4A C58 C57 108(2) . . ?
O4B C58 C57 103(7) . . ?
C58 O4A C55A 107(4) . . ?
O4A C55A C56A 107(3) . . ?
C55A C56A C57 103(2) . . ?
C58 O4B C55B 102(10) . . ?
O4B C55B C56B 103(9) . . ?
C57 C56B C55B 103(8) . . ?
C54A O3A C51A 108(2) . . ?
O3A C51A C52A 106.4 . . ?
C51A C52A C53A 101.7 . . ?
C54A C53A C52A 104.7(17) . . ?
O3A C54A C53A 110(3) . . ?
C51B O3B C54B 110.1 . . ?
O3B C51B C52B 106.2 . . ?
C51B C52B C53B 101.8 . . ?
C54B C53B C52B 101.8 . . ?
O3B C54B C53B 106.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9307(10)
2 0.0693(10)

####################################################################### 
# 
# 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_tps241
_database_code_depnum_ccdc_archive 'CCDC 1901790'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;
_audit_creation_date             2019-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C21 H18 Au Cl N3 P, 0.65(C1 H2 Cl2), 0.35(C4 H8 S)'
_chemical_formula_sum            'C23.05 H22.10 Au Cl2.30 N3 P S0.35'
_chemical_formula_weight         661.83
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -z'

_cell_length_a                   10.9905(2)
_cell_length_b                   10.9905(2)
_cell_length_c                   34.6093(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3620.41(16)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    23581
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      1.77
_shelx_estimated_absorpt_T_max   0.436
_shelx_estimated_absorpt_T_min   0.208
_exptl_absorpt_coefficient_mu    6.462
_exptl_absorpt_correction_T_max  0.4509
_exptl_absorpt_correction_T_min  0.0019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1921
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.246
_exptl_crystal_size_min          0.154
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            22207
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.970
_diffrn_reflns_theta_min         1.765
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 100K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details      
;
 883 frames, detector distance = 80 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.873
_reflns_number_gt                5205
_reflns_number_total             5723
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
PLATON (A.L.Spek, 2009)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
PLATON (A.L.Spek, 2009)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         1.822
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 
;
 Flack x determined using 2003 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5723
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+6.1249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1056
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl2-C24
 1.79 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl3B \\sim C25B: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
S \\sim C22 \\sim C23: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Cl2 \\sim C24: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Fixed Sof: Cl3A(0.7) C25A(0.35) H25A(0.35) H25B(0.35) Cl2(0.3) C24(0.15)
 H24A(0.15) H24B(0.15) Cl3B(0.3) C25B(0.15) H25C(0.15) H25D(0.15) S(0.35)
 C22(0.7) H22A(0.7) H22B(0.7) C23(0.7) H23A(0.7) H23B(0.7)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C25A(H25A,H25B), C24(H24A,H24B), C25B(H25C,H25D), C22(H22A,H22B),
  C23(H23A,H23B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.63183(4) 0.94267(4) 0.06987(2) 0.02551(12) Uani 1 1 d . . . . .
Cl1 Cl 0.7496(3) 0.8304(3) 0.05261(8) 0.0328(5) Uani 1 1 d . . . . .
Cl3A Cl 0.8785(9) 1.0680(13) 0.1417(2) 0.084(3) Uani 0.7 1 d . . . A 1
P P 0.5154(3) 1.0527(3) 0.08436(7) 0.0249(5) Uani 1 1 d . . . . .
N1 N 0.5122(10) 1.0646(10) 0.1972(2) 0.0298(19) Uani 1 1 d . . . . .
N2 N 0.4778(11) 1.1632(10) 0.1888(2) 0.029(2) Uani 1 1 d . . . . .
N3 N 0.4757(11) 1.1717(11) 0.1509(2) 0.031(2) Uani 1 1 d . . . . .
C1 C 0.5067(12) 1.0773(13) 0.1352(3) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.5334(11) 1.0095(12) 0.1650(3) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.560483 0.940117 0.163103 0.035 Uiso 1 1 calc R . . . .
C3 C 0.5347(13) 1.0404(13) 0.2378(3) 0.032(2) Uani 1 1 d . . . . .
H3A H 0.509912 0.941182 0.241134 0.038 Uiso 1 1 calc R . . . .
H3B H 0.472167 1.057802 0.254648 0.038 Uiso 1 1 calc R . . . .
C4 C 0.6836(13) 1.1342(12) 0.2498(3) 0.032(2) Uani 1 1 d . . . . .
C5 C 0.7516(16) 1.2786(14) 0.2441(3) 0.046(3) Uani 1 1 d . . . . .
H5 H 0.702895 1.318663 0.231635 0.055 Uiso 1 1 calc R . . . .
C6 C 0.886(2) 1.3639(15) 0.2559(4) 0.058(4) Uani 1 1 d . . . . .
H6 H 0.930451 1.462181 0.251293 0.070 Uiso 1 1 calc R . . . .
C7 C 0.9615(17) 1.3083(17) 0.2747(4) 0.054(4) Uani 1 1 d . . . . .
H7 H 1.055448 1.368172 0.283057 0.065 Uiso 1 1 calc R . . . .
C8 C 0.8936(15) 1.1603(17) 0.2811(4) 0.053(3) Uani 1 1 d . . . . .
H8 H 0.941811 1.119112 0.293274 0.063 Uiso 1 1 calc R . . . .
C9 C 0.7563(14) 1.0788(14) 0.2692(4) 0.045(3) Uani 1 1 d . . . . .
H9 H 0.709139 0.980817 0.274495 0.054 Uiso 1 1 calc R . . . .
C10 C 0.5937(11) 1.2309(12) 0.0642(3) 0.025(2) Uani 1 1 d . . . . .
C11 C 0.7075(13) 1.3405(13) 0.0823(3) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.743789 1.325259 0.105592 0.040 Uiso 1 1 calc R . . . .
C12 C 0.7679(13) 1.4724(13) 0.0660(3) 0.034(2) Uani 1 1 d . . . . .
H12 H 0.845196 1.549106 0.078500 0.041 Uiso 1 1 calc R . . . .
C13 C 0.7178(12) 1.4944(13) 0.0322(3) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.761623 1.586112 0.021353 0.040 Uiso 1 1 calc R . . . .
C14 C 0.6066(14) 1.3876(14) 0.0136(3) 0.037(3) Uani 1 1 d . . . . .
H14 H 0.573707 1.404166 -0.010065 0.044 Uiso 1 1 calc R . . . .
C15 C 0.5401(14) 1.2510(12) 0.0301(3) 0.034(3) Uani 1 1 d . . . . .
H15 H 0.460801 1.175209 0.018001 0.040 Uiso 1 1 calc R . . . .
C16 C 0.3350(11) 0.9632(12) 0.0669(3) 0.026(2) Uani 1 1 d . . . . .
C17 C 0.2946(11) 0.8589(13) 0.0387(3) 0.031(2) Uani 1 1 d . . . . .
H17 H 0.358095 0.829400 0.030333 0.037 Uiso 1 1 calc R . . . .
C18 C 0.1601(12) 0.7988(13) 0.0230(3) 0.037(3) Uani 1 1 d . . . . .
H18 H 0.132966 0.730933 0.002984 0.045 Uiso 1 1 calc R . . . .
C19 C 0.0679(12) 0.8369(12) 0.0362(3) 0.038(3) Uani 1 1 d . . . . .
H19 H -0.023319 0.795842 0.025116 0.045 Uiso 1 1 calc R . . . .
C20 C 0.1051(13) 0.9358(13) 0.0658(3) 0.038(3) Uani 1 1 d . . . . .
H20 H 0.039054 0.960038 0.075360 0.046 Uiso 1 1 calc R . . . .
C21 C 0.2384(13) 0.9972(13) 0.0808(3) 0.035(3) Uani 1 1 d . . . . .
H21 H 0.264410 1.064192 0.100976 0.042 Uiso 1 1 calc R . . . .
C25A C 1.000000 1.221(4) 0.166667 0.061(8) Uani 0.7 2 d S T P A 1
H25A H 1.050416 1.298996 0.148104 0.073 Uiso 0.35 1 calc R . . A 1
H25B H 0.949582 1.248577 0.185229 0.073 Uiso 0.35 1 calc R . . A 1
Cl2 Cl 0.853(3) 0.586(4) 0.1669(7) 0.086(8) Uani 0.3 1 d D U . B 2
C24 C 1.000000 0.760(6) 0.166667 0.07(2) Uani 0.3 2 d DS TU P B 2
H24A H 1.000580 0.812860 0.189960 0.088 Uiso 0.15 1 calc R . . B 2
H24B H 0.999420 0.812289 0.143375 0.088 Uiso 0.15 1 calc R . . B 2
Cl3B Cl 0.861(2) 1.011(3) 0.1553(7) 0.079(6) Uani 0.3 1 d . U . C 2
C25B C 1.000000 1.000(10) 0.166667 0.076(9) Uani 0.3 2 d S TU P C 2
H25C H 0.976170 0.934768 0.188795 0.091 Uiso 0.15 1 calc R . . C 2
H25D H 1.023832 0.958609 0.144536 0.091 Uiso 0.15 1 calc R . . C 2
S S 1.000000 0.5574(8) 0.166667 0.0561(18) Uani 0.7 2 d S TU P D 1
C22 C 0.848(5) 0.590(6) 0.1771(9) 0.060(9) Uani 0.7 1 d . U . D 1
H22A H 0.761778 0.523302 0.163206 0.072 Uiso 0.7 1 calc R . . D 1
H22B H 0.828503 0.586404 0.205146 0.072 Uiso 0.7 1 calc R . . D 1
C23 C 0.911(4) 0.738(4) 0.1613(8) 0.088(10) Uani 0.7 1 d . U . D 1
H23A H 0.864510 0.786623 0.173228 0.105 Uiso 0.7 1 calc R . . D 1
H23B H 0.896761 0.735630 0.132954 0.105 Uiso 0.7 1 calc R . . D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au Cl1 2.270(3) . ?
Au P 2.213(3) . ?
Cl3A C25A 1.76(3) . ?
P C1 1.791(10) . ?
P C10 1.838(12) . ?
P C16 1.820(11) . ?
N1 N2 1.345(13) . ?
N1 C2 1.342(13) . ?
N1 C3 1.474(13) . ?
N2 N3 1.318(12) . ?
N3 C1 1.356(14) . ?
C1 C2 1.386(15) . ?
C3 C4 1.492(17) . ?
C4 C5 1.389(17) . ?
C4 C9 1.396(18) . ?
C5 C6 1.36(2) . ?
C6 C7 1.41(2) . ?
C7 C8 1.43(2) . ?
C8 C9 1.377(19) . ?
C10 C11 1.379(17) . ?
C10 C15 1.386(15) . ?
C11 C12 1.378(17) . ?
C12 C13 1.366(17) . ?
C13 C14 1.360(18) . ?
C14 C15 1.419(17) . ?
C16 C17 1.398(16) . ?
C16 C21 1.376(16) . ?
C17 C18 1.393(15) . ?
C18 C19 1.354(18) . ?
C19 C20 1.398(16) . ?
C20 C21 1.372(17) . ?
Cl2 C24 1.78(3) . ?
Cl3B C25B 1.64(6) . ?
S C22 1.91(4) . ?
S C22 1.91(4) 5_765 ?
C22 C23 1.52(6) . ?
C23 C23 1.74(7) 5_765 ?

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
P Au Cl1 177.84(10) . . ?
C1 P Au 113.2(4) . . ?
C1 P C10 104.1(5) . . ?
C1 P C16 106.4(5) . . ?
C10 P Au 113.9(3) . . ?
C16 P Au 113.6(4) . . ?
C16 P C10 104.7(5) . . ?
N2 N1 C3 119.4(8) . . ?
C2 N1 N2 111.5(8) . . ?
C2 N1 C3 128.8(9) . . ?
N3 N2 N1 107.1(8) . . ?
N2 N3 C1 108.8(9) . . ?
N3 C1 P 124.1(8) . . ?
N3 C1 C2 108.4(9) . . ?
C2 C1 P 127.5(8) . . ?
N1 C2 C1 104.1(9) . . ?
N1 C3 C4 111.4(9) . . ?
C5 C4 C3 121.8(12) . . ?
C5 C4 C9 117.9(12) . . ?
C9 C4 C3 120.1(10) . . ?
C6 C5 C4 121.6(14) . . ?
C5 C6 C7 120.8(14) . . ?
C6 C7 C8 118.7(14) . . ?
C9 C8 C7 118.3(15) . . ?
C8 C9 C4 122.7(13) . . ?
C11 C10 P 119.7(8) . . ?
C11 C10 C15 121.3(11) . . ?
C15 C10 P 118.9(9) . . ?
C12 C11 C10 118.8(11) . . ?
C13 C12 C11 120.8(12) . . ?
C14 C13 C12 121.3(11) . . ?
C13 C14 C15 119.3(11) . . ?
C10 C15 C14 118.4(11) . . ?
C17 C16 P 119.2(8) . . ?
C21 C16 P 121.2(9) . . ?
C21 C16 C17 119.6(10) . . ?
C18 C17 C16 119.2(11) . . ?
C19 C18 C17 120.2(11) . . ?
C18 C19 C20 120.9(11) . . ?
C21 C20 C19 119.0(12) . . ?
C20 C21 C16 120.9(11) . . ?
Cl3A C25A Cl3A 110(2) 5_765 . ?
Cl3B C25B Cl3B 115(7) 5_765 . ?
C22 S C22 102(3) . 5_765 ?
C23 C22 S 100(3) . . ?
C22 C23 C23 108(2) . 5_765 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tps236-1
_database_code_depnum_ccdc_archive 'CCDC 1901793'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;
_audit_creation_date             2019-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
# start Validation Reply Form
_vrf_PLAT430_tps236-1            
;
PROBLEM: Short Inter D...A Contact  O3       ..N2       .       2.81 Ang.  
RESPONSE: Result of compact molecule packing, structure itself is unsuspicious
;
# end Validation Reply Form
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H40 Au2 N6 P2, 2(C F3 O3 S)'
_chemical_formula_sum            'C46 H40 Au2 F6 N6 O6 P2 S2'
_chemical_formula_weight         1406.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4576(5)
_cell_length_b                   10.1973(5)
_cell_length_c                   13.0812(9)
_cell_angle_alpha                97.575(5)
_cell_angle_beta                 108.220(5)
_cell_angle_gamma                91.529(4)
_cell_volume                     1184.77(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    19132
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.02
_shelx_estimated_absorpt_T_max   0.496
_shelx_estimated_absorpt_T_min   0.192
_exptl_absorpt_coefficient_mu    6.420
_exptl_absorpt_correction_T_max  0.0120
_exptl_absorpt_correction_T_min  0.0037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.127
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11957
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.943
_diffrn_reflns_theta_min         2.020
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 100K'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_details      
;
 848 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5327
_reflns_number_total             5738
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.127.0 (STOE, 2016)'
_computing_data_reduction        
'X-Area Integrate 1.71.0.0 (STOE, 2016) X-Area X-Red32 1.63.2.0 (STOE, 2017)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         2.039
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0623
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C7(H7), C9(H9), C8(H8), C16(H16), C12(H12), C14(H14),
 C15(H15), C13(H13), C22(H22), C18(H18), C21(H21), C20(H20), C19(H19)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.60859(2) 0.55964(2) 0.60508(2) 0.01837(5) Uani 1 1 d . . . . .
P1 P 0.72569(9) 0.36677(8) 0.62006(7) 0.01912(16) Uani 1 1 d . . . . .
S1 S 1.12438(10) 0.87233(8) 0.75478(7) 0.02360(17) Uani 1 1 d . . . . .
C2 C 0.4984(4) 0.7279(3) 0.5830(3) 0.0208(6) Uani 1 1 d . . . . .
O1 O 1.1447(3) 0.7811(2) 0.8324(2) 0.0298(6) Uani 1 1 d . . . . .
N2 N 0.4502(3) 0.9432(3) 0.6096(2) 0.0217(6) Uani 1 1 d . . . . .
N1 N 0.5354(3) 0.8485(3) 0.6474(2) 0.0204(5) Uani 1 1 d . . . . .
F3 F 1.3215(3) 1.0379(2) 0.9055(2) 0.0433(6) Uani 1 1 d . . . . .
N3 N 0.3528(3) 0.8844(3) 0.5185(2) 0.0208(5) Uani 1 1 d . . . . .
C5 C 0.6695(4) 0.7756(3) 0.8239(3) 0.0216(6) Uani 1 1 d . . . . .
C3 C 0.2336(4) 0.9624(3) 0.4586(3) 0.0247(7) Uani 1 1 d . . . . .
H3A H 0.145393 0.950574 0.481447 0.037 Uiso 1 1 calc GR . . . .
H3B H 0.207671 0.931872 0.380292 0.037 Uiso 1 1 calc GR . . . .
H3C H 0.268628 1.056411 0.474204 0.037 Uiso 1 1 calc GR . . . .
O3 O 1.2284(3) 0.8655(3) 0.6946(2) 0.0343(6) Uani 1 1 d . . . . .
C10 C 0.8054(4) 0.7196(4) 0.8615(3) 0.0256(7) Uani 1 1 d . . . . .
H10 H 0.887865 0.747306 0.840669 0.031 Uiso 1 1 calc R . . . .
C1 C 0.3748(4) 0.7524(3) 0.4978(3) 0.0198(6) Uani 1 1 d . . . . .
O2 O 0.9715(3) 0.8851(3) 0.6909(2) 0.0345(6) Uani 1 1 d . . . . .
C6 C 0.5491(4) 0.7349(4) 0.8552(3) 0.0276(7) Uani 1 1 d . . . . .
H6 H 0.456439 0.773691 0.830715 0.033 Uiso 1 1 calc R . . . .
C4 C 0.6579(4) 0.8827(3) 0.7529(3) 0.0238(7) Uani 1 1 d . . . . .
H4A H 0.639501 0.967156 0.791880 0.029 Uiso 1 1 calc R . . . .
H4B H 0.753741 0.895620 0.738610 0.029 Uiso 1 1 calc R . . . .
F1 F 1.0942(4) 1.0511(3) 0.9076(3) 0.0542(8) Uani 1 1 d . . . . .
F2 F 1.1624(3) 1.1329(2) 0.7851(3) 0.0521(7) Uani 1 1 d . . . . .
C7 C 0.5649(4) 0.6381(4) 0.9217(3) 0.0306(8) Uani 1 1 d . . . . .
H7 H 0.482048 0.609255 0.941540 0.037 Uiso 1 1 calc R . . . .
C9 C 0.8207(4) 0.6232(4) 0.9294(3) 0.0271(7) Uani 1 1 d . . . . .
H9 H 0.913587 0.585147 0.954971 0.033 Uiso 1 1 calc R . . . .
C8 C 0.7004(4) 0.5824(4) 0.9599(3) 0.0308(8) Uani 1 1 d . . . . .
H8 H 0.710744 0.516852 1.006577 0.037 Uiso 1 1 calc R . . . .
C23 C 1.1789(5) 1.0318(4) 0.8425(4) 0.0358(9) Uani 1 1 d . . . . .
C17 C 0.9178(4) 0.3820(3) 0.6237(3) 0.0199(6) Uani 1 1 d . . . . .
C16 C 0.8318(4) 0.2602(3) 0.8180(3) 0.0255(7) Uani 1 1 d . . . . .
H16 H 0.929455 0.266612 0.812381 0.031 Uiso 1 1 calc R . . . .
C11 C 0.7111(4) 0.2952(3) 0.7362(3) 0.0213(6) Uani 1 1 d . . . . .
C12 C 0.5668(4) 0.2829(4) 0.7437(3) 0.0270(7) Uani 1 1 d . . . . .
H12 H 0.483886 0.305321 0.687306 0.032 Uiso 1 1 calc R . . . .
C14 C 0.6664(4) 0.2056(3) 0.9160(3) 0.0273(7) Uani 1 1 d . . . . .
H14 H 0.651380 0.176395 0.978088 0.033 Uiso 1 1 calc R . . . .
C15 C 0.8089(4) 0.2154(4) 0.9086(3) 0.0278(7) Uani 1 1 d . . . . .
H15 H 0.891058 0.191766 0.964883 0.033 Uiso 1 1 calc R . . . .
C13 C 0.5456(4) 0.2379(4) 0.8339(3) 0.0294(8) Uani 1 1 d . . . . .
H13 H 0.448004 0.229213 0.839287 0.035 Uiso 1 1 calc R . . . .
C22 C 1.0174(4) 0.4686(3) 0.7089(3) 0.0256(7) Uani 1 1 d . . . . .
H22 H 0.985998 0.509720 0.766851 0.031 Uiso 1 1 calc R . . . .
C18 C 0.9633(4) 0.3236(3) 0.5374(3) 0.0245(7) Uani 1 1 d . . . . .
H18 H 0.895389 0.265675 0.478687 0.029 Uiso 1 1 calc R . . . .
C21 C 1.1620(4) 0.4946(4) 0.7089(3) 0.0287(7) Uani 1 1 d . . . . .
H21 H 1.230161 0.552569 0.767439 0.034 Uiso 1 1 calc R . . . .
C20 C 1.2072(4) 0.4360(4) 0.6237(3) 0.0295(8) Uani 1 1 d . . . . .
H20 H 1.306417 0.454232 0.624028 0.035 Uiso 1 1 calc R . . . .
C19 C 1.1088(4) 0.3508(4) 0.5378(3) 0.0291(8) Uani 1 1 d . . . . .
H19 H 1.140544 0.311125 0.479568 0.035 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au1 2.9513(3) 2_666 ?
Au1 P1 2.2836(8) . ?
Au1 C2 2.037(3) . ?
P1 C1 1.813(4) 2_666 ?
P1 C17 1.804(3) . ?
P1 C11 1.811(3) . ?
S1 O1 1.439(3) . ?
S1 O3 1.437(3) . ?
S1 O2 1.446(3) . ?
S1 C23 1.823(4) . ?
C2 N1 1.366(4) . ?
C2 C1 1.395(5) . ?
N2 N1 1.321(4) . ?
N2 N3 1.313(4) . ?
N1 C4 1.490(4) . ?
F3 C23 1.337(5) . ?
N3 C3 1.475(4) . ?
N3 C1 1.372(4) . ?
C5 C10 1.392(5) . ?
C5 C6 1.395(5) . ?
C5 C4 1.509(5) . ?
C10 C9 1.391(5) . ?
C6 C7 1.381(5) . ?
F1 C23 1.340(5) . ?
F2 C23 1.338(5) . ?
C7 C8 1.389(6) . ?
C9 C8 1.389(5) . ?
C17 C22 1.396(5) . ?
C17 C18 1.398(5) . ?
C16 C11 1.391(5) . ?
C16 C15 1.399(5) . ?
C11 C12 1.402(5) . ?
C12 C13 1.390(5) . ?
C14 C15 1.383(5) . ?
C14 C13 1.383(6) . ?
C22 C21 1.386(5) . ?
C18 C19 1.395(5) . ?
C21 C20 1.385(6) . ?
C20 C19 1.389(6) . ?

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
P1 Au1 Au1 90.82(2) . 2_666 ?
C2 Au1 Au1 86.15(10) . 2_666 ?
C2 Au1 P1 176.87(10) . . ?
C1 P1 Au1 107.51(11) 2_666 . ?
C17 P1 Au1 114.19(10) . . ?
C17 P1 C1 107.73(15) . 2_666 ?
C17 P1 C11 110.48(16) . . ?
C11 P1 Au1 111.13(11) . . ?
C11 P1 C1 105.32(15) . 2_666 ?
O1 S1 O2 115.48(16) . . ?
O1 S1 C23 102.18(18) . . ?
O3 S1 O1 114.95(17) . . ?
O3 S1 O2 114.86(18) . . ?
O3 S1 C23 103.21(19) . . ?
O2 S1 C23 103.6(2) . . ?
N1 C2 Au1 127.2(3) . . ?
N1 C2 C1 102.8(3) . . ?
C1 C2 Au1 129.9(3) . . ?
N3 N2 N1 104.5(3) . . ?
C2 N1 C4 127.5(3) . . ?
N2 N1 C2 114.4(3) . . ?
N2 N1 C4 118.1(3) . . ?
N2 N3 C3 118.1(3) . . ?
N2 N3 C1 112.0(3) . . ?
C1 N3 C3 129.7(3) . . ?
C10 C5 C6 119.7(3) . . ?
C10 C5 C4 118.7(3) . . ?
C6 C5 C4 121.6(3) . . ?
C9 C10 C5 120.1(3) . . ?
C2 C1 P1 125.6(2) . 2_666 ?
N3 C1 P1 128.0(3) . 2_666 ?
N3 C1 C2 106.3(3) . . ?
C7 C6 C5 119.8(3) . . ?
N1 C4 C5 111.7(3) . . ?
C6 C7 C8 120.8(3) . . ?
C8 C9 C10 120.1(3) . . ?
C7 C8 C9 119.5(3) . . ?
F3 C23 S1 111.2(3) . . ?
F3 C23 F1 108.0(4) . . ?
F3 C23 F2 108.0(3) . . ?
F1 C23 S1 110.5(3) . . ?
F2 C23 S1 111.8(3) . . ?
F2 C23 F1 107.2(3) . . ?
C22 C17 P1 117.9(3) . . ?
C22 C17 C18 119.9(3) . . ?
C18 C17 P1 121.7(3) . . ?
C11 C16 C15 119.7(3) . . ?
C16 C11 P1 124.5(3) . . ?
C16 C11 C12 120.0(3) . . ?
C12 C11 P1 115.4(3) . . ?
C13 C12 C11 119.6(3) . . ?
C13 C14 C15 120.7(3) . . ?
C14 C15 C16 119.8(3) . . ?
C14 C13 C12 120.1(3) . . ?
C21 C22 C17 120.0(3) . . ?
C19 C18 C17 119.7(3) . . ?
C20 C21 C22 120.0(4) . . ?
C21 C20 C19 120.6(3) . . ?
C20 C19 C18 119.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sbc12
_database_code_depnum_ccdc_archive 'CCDC 1901794'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;
_audit_creation_date             2019-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H34 Au2 N6 P2'
_chemical_formula_sum            'C42 H34 Au2 N6 P2'
_chemical_formula_weight         1078.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4784(5)
_cell_length_b                   24.9135(9)
_cell_length_c                   8.7132(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.792(4)
_cell_angle_gamma                90
_cell_volume                     1818.83(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11196
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      1.63
_shelx_estimated_absorpt_T_max   0.529
_shelx_estimated_absorpt_T_min   0.325
_exptl_absorpt_coefficient_mu    8.186
_exptl_absorpt_correction_T_max  0.4857
_exptl_absorpt_correction_T_min  0.3101
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.089
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10005
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.196
_diffrn_reflns_theta_min         1.635
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
 148 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_source_current           40mA
_diffrn_source_power             2kW
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50kV
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3318
_reflns_number_total             4031
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4031
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0565
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C15(H15), C21(H21), C17(H17), C20(H20), C18(H18), C12(H12),
 C13(H13), C11(H11), C14(H14), C5(H5), C6(H6), C9(H9), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.10901(2) 0.53153(2) 0.41727(2) 0.01761(6) Uani 1 1 d . . . . .
C16 C 0.0730(5) 0.66041(14) 0.5438(4) 0.0198(8) Uani 1 1 d . . . . .
C10 C -0.1309(5) 0.63625(15) 0.2568(4) 0.0208(8) Uani 1 1 d . . . . .
C19 C 0.2626(6) 0.73934(18) 0.7045(6) 0.0359(11) Uani 1 1 d . . . . .
H19 H 0.326762 0.766746 0.758063 0.043 Uiso 1 1 calc R . . . .
C15 C -0.2545(5) 0.67358(17) 0.2480(5) 0.0294(9) Uani 1 1 d . . . . .
H15 H -0.296582 0.683449 0.339007 0.035 Uiso 1 1 calc R . . . .
C21 C 0.2379(5) 0.66044(16) 0.5468(5) 0.0257(9) Uani 1 1 d . . . . .
H21 H 0.286143 0.633289 0.493051 0.031 Uiso 1 1 calc R . . . .
C17 C 0.0042(5) 0.70014(16) 0.6222(5) 0.0295(9) Uani 1 1 d . . . . .
H17 H -0.108119 0.700867 0.620333 0.035 Uiso 1 1 calc R . . . .
C20 C 0.3306(5) 0.69917(16) 0.6263(5) 0.0309(10) Uani 1 1 d . . . . .
H20 H 0.442863 0.698574 0.628110 0.037 Uiso 1 1 calc R . . . .
C18 C 0.0994(6) 0.73870(18) 0.7030(6) 0.0369(11) Uani 1 1 d . . . . .
H18 H 0.051838 0.765418 0.758933 0.044 Uiso 1 1 calc R . . . .
C12 C -0.1347(6) 0.64589(19) -0.0187(5) 0.0392(12) Uani 1 1 d . . . . .
H12 H -0.094206 0.636210 -0.110655 0.047 Uiso 1 1 calc R . . . .
C13 C -0.2569(6) 0.68229(19) -0.0250(5) 0.0380(11) Uani 1 1 d . . . . .
H13 H -0.301091 0.697954 -0.121435 0.046 Uiso 1 1 calc R . . . .
C11 C -0.0700(6) 0.62315(18) 0.1233(5) 0.0316(10) Uani 1 1 d . . . . .
H11 H 0.016266 0.598568 0.128319 0.038 Uiso 1 1 calc R . . . .
C14 C -0.3151(6) 0.69600(18) 0.1076(6) 0.0359(11) Uani 1 1 d . . . . .
H14 H -0.399070 0.721514 0.102403 0.043 Uiso 1 1 calc R . . . .
P P -0.04006(12) 0.60671(4) 0.43865(11) 0.0182(2) Uani 1 1 d . . . . .
N2 N 0.4153(4) 0.40224(14) 0.3549(4) 0.0263(7) Uani 1 1 d . . . . .
C2 C 0.2311(4) 0.46157(14) 0.4076(4) 0.0183(7) Uani 1 1 d . . . . .
C4 C 0.3699(5) 0.52435(17) 0.1441(5) 0.0252(9) Uani 1 1 d . . . . .
N1 N 0.3650(4) 0.45403(13) 0.3437(4) 0.0212(7) Uani 1 1 d . . . . .
C3 C 0.4619(5) 0.49391(17) 0.2776(5) 0.0256(9) Uani 1 1 d . . . . .
H3A H 0.553109 0.475585 0.241509 0.031 Uiso 1 1 calc R . . . .
H3B H 0.505437 0.519651 0.359810 0.031 Uiso 1 1 calc R . . . .
N3 N 0.3155(4) 0.37571(13) 0.4244(4) 0.0259(7) Uani 1 1 d . . . . .
C1 C 0.2003(4) 0.41043(16) 0.4573(4) 0.0199(8) Uani 1 1 d . . . . .
C5 C 0.2558(6) 0.5001(2) 0.0370(5) 0.0345(10) Uani 1 1 d . . . . .
H5 H 0.228958 0.463492 0.050234 0.041 Uiso 1 1 calc R . . . .
C6 C 0.1804(6) 0.5282(2) -0.0887(5) 0.0471(14) Uani 1 1 d . . . . .
H6 H 0.102612 0.510945 -0.162358 0.057 Uiso 1 1 calc R . . . .
C9 C 0.4054(6) 0.5771(2) 0.1232(7) 0.0470(13) Uani 1 1 d . . . . .
H9 H 0.483077 0.594621 0.196379 0.056 Uiso 1 1 calc R . . . .
C7 C 0.2165(7) 0.5808(3) -0.1082(7) 0.0613(19) Uani 1 1 d . . . . .
H7 H 0.163133 0.600303 -0.194634 0.074 Uiso 1 1 calc R . . . .
C8 C 0.3287(7) 0.6053(2) -0.0043(8) 0.0641(18) Uani 1 1 d . . . . .
H8 H 0.354966 0.641860 -0.018585 0.077 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au Au 2.9629(3) 3_566 ?
Au P 2.2830(9) . ?
Au C2 2.036(4) . ?
C16 C21 1.395(6) . ?
C16 C17 1.381(5) . ?
C16 P 1.811(4) . ?
C10 C15 1.394(6) . ?
C10 C11 1.382(6) . ?
C10 P 1.809(4) . ?
C19 C20 1.385(6) . ?
C19 C18 1.382(7) . ?
C15 C14 1.371(6) . ?
C21 C20 1.365(6) . ?
C17 C18 1.377(6) . ?
C12 C13 1.372(7) . ?
C12 C11 1.394(6) . ?
C13 C14 1.368(7) . ?
P C1 1.796(4) 3_566 ?
N2 N1 1.358(5) . ?
N2 N3 1.295(5) . ?
C2 N1 1.351(5) . ?
C2 C1 1.383(5) . ?
C4 C3 1.502(6) . ?
C4 C5 1.378(6) . ?
C4 C9 1.367(6) . ?
N1 C3 1.462(5) . ?
N3 C1 1.367(5) . ?
C5 C6 1.374(7) . ?
C6 C7 1.363(8) . ?
C9 C8 1.389(8) . ?
C7 C8 1.354(9) . ?

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
P Au Au 90.06(2) . 3_566 ?
C2 Au Au 85.70(10) . 3_566 ?
C2 Au P 175.76(11) . . ?
C21 C16 P 117.5(3) . . ?
C17 C16 C21 119.2(4) . . ?
C17 C16 P 123.3(3) . . ?
C15 C10 P 122.3(3) . . ?
C11 C10 C15 119.1(4) . . ?
C11 C10 P 118.5(3) . . ?
C18 C19 C20 118.6(4) . . ?
C14 C15 C10 119.8(4) . . ?
C20 C21 C16 120.5(4) . . ?
C18 C17 C16 119.6(4) . . ?
C21 C20 C19 120.7(4) . . ?
C17 C18 C19 121.4(4) . . ?
C13 C12 C11 119.8(4) . . ?
C14 C13 C12 119.9(4) . . ?
C10 C11 C12 120.3(4) . . ?
C13 C14 C15 121.2(4) . . ?
C16 P Au 112.99(13) . . ?
C10 P Au 115.41(13) . . ?
C10 P C16 105.33(17) . . ?
C1 P Au 108.48(13) 3_566 . ?
C1 P C16 107.62(18) 3_566 . ?
C1 P C10 106.57(18) 3_566 . ?
N3 N2 N1 107.3(3) . . ?
N1 C2 Au 126.9(3) . . ?
N1 C2 C1 102.2(3) . . ?
C1 C2 Au 130.8(3) . . ?
C5 C4 C3 122.0(4) . . ?
C9 C4 C3 119.3(4) . . ?
C9 C4 C5 118.6(4) . . ?
N2 N1 C3 119.0(3) . . ?
C2 N1 N2 112.1(3) . . ?
C2 N1 C3 128.7(3) . . ?
N1 C3 C4 113.0(3) . . ?
N2 N3 C1 108.3(3) . . ?
C2 C1 P 124.8(3) . 3_566 ?
N3 C1 P 125.1(3) . 3_566 ?
N3 C1 C2 110.0(3) . . ?
C6 C5 C4 120.6(5) . . ?
C7 C6 C5 120.3(5) . . ?
C4 C9 C8 120.5(5) . . ?
C8 C7 C6 119.9(5) . . ?
C7 C8 C9 120.1(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tps_pmetriazaucl
_database_code_depnum_ccdc_archive 'CCDC 1901791'
loop_
_audit_author_name
_audit_author_address
'Michael T. Gamer'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2019-04-18 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;
_audit_creation_date             2019-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C44 H42 Au2 Cl2 N6 P2), C F3 O3 S, 0.75(C H2 Cl2)'
_chemical_formula_sum            'C23.75 H22.50 Au Cl2.50 F3 N3 O3 P S'
_chemical_formula_weight         803.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   22.5105(5)
_cell_length_b                   11.1318(2)
_cell_length_c                   23.4398(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.362(2)
_cell_angle_gamma                90
_cell_volume                     5690.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    46735
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.71
_cell_measurement_theta_min      1.80
_shelx_estimated_absorpt_T_max   0.413
_shelx_estimated_absorpt_T_min   0.173
_exptl_absorpt_coefficient_mu    5.587
_exptl_absorpt_correction_T_max  0.4786
_exptl_absorpt_correction_T_min  0.1337
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3116
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.353
_exptl_crystal_size_min          0.192
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33022
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.527
_diffrn_reflns_theta_min         1.794
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
 134 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13642
_reflns_number_total             15774
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 4, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
MS Word (Microsoft)
Olex2 (Dolomanov et al., 2009)
;
_refine_diff_density_max         1.634
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         15774
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+21.5241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0855
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl5-C48 = Cl6-C48
 1.771 with sigma of 0.01
 Cl5-Cl6
 2.916 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
C28 \\sim C27 \\sim C32 \\sim C31 \\sim C30 \\sim C29 \\sim C26: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04
Cl5 \\sim Cl6 \\sim C48: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl5, Cl6, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl5(0.5) Cl6(0.5) C48(0.5) H48A(0.5) H48B(0.5)
6.a Free rotating group:
 Cl5(Cl6,C48)
6.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C26(H26A,H26B), C47(H47A,H47B), C48(H48A,H48B)
6.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C2(H2), C20(H20), C44(H44), C35(H35), C13(H13), C21(H21), C37(H37),
 C14(H14), C16(H16), C24(H24), C38(H38), C7(H7), C19(H19), C34(H34), C22(H22),
 C36(H36), C12(H12), C10(H10), C6(H6), C8(H8), C40(H40), C9(H9), C15(H15),
 C32(H32), C31(H31), C30(H30), C29(H29), C28(H28), C42(H42), C41(H41), C43(H43)
6.d Fitted hexagon refined as free rotating group:
 C27(C32,C31,C30,C29,C28)
6.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.51857(2) 0.14533(2) 0.34850(2) 0.02593(4) Uani 1 1 d . . . . .
Au1 Au 0.46361(2) 0.28577(2) 0.23288(2) 0.02624(4) Uani 1 1 d . . . . .
Cl1 Cl 0.38420(5) 0.30956(11) 0.27616(6) 0.0428(3) Uani 1 1 d . . . . .
P1 P 0.54129(4) 0.27036(9) 0.19020(4) 0.02296(18) Uani 1 1 d . . . . .
Cl2 Cl 0.58802(5) 0.30051(9) 0.36797(5) 0.0317(2) Uani 1 1 d . . . . .
S1 S 0.80337(4) 0.11638(9) 0.35225(5) 0.02729(19) Uani 1 1 d . . . . .
P2 P 0.45484(5) -0.00800(9) 0.34732(5) 0.0273(2) Uani 1 1 d . . . . .
F2 F 0.70988(14) 0.0944(3) 0.39925(16) 0.0569(9) Uani 1 1 d . . . . .
O3 O 0.79663(15) -0.0098(3) 0.33873(14) 0.0355(7) Uani 1 1 d . . . . .
N1 N 0.67889(14) 0.4696(3) 0.27844(14) 0.0228(6) Uani 1 1 d . . . . .
N6 N 0.38819(17) -0.0136(4) 0.22886(18) 0.0361(8) Uani 1 1 d . . . . .
F3 F 0.79747(16) 0.0708(3) 0.46027(13) 0.0519(8) Uani 1 1 d . . . . .
N3 N 0.59032(14) 0.4960(3) 0.22795(15) 0.0244(6) Uani 1 1 d . . . . .
O2 O 0.86521(15) 0.1553(3) 0.37543(16) 0.0440(8) Uani 1 1 d . . . . .
C23 C 0.38728(18) -0.0066(4) 0.28661(19) 0.0298(8) Uani 1 1 d . . . . .
N2 N 0.63790(14) 0.5543(3) 0.26007(16) 0.0271(7) Uani 1 1 d . . . . .
O1 O 0.76680(15) 0.1935(3) 0.30745(15) 0.0390(7) Uani 1 1 d . . . . .
C18 C 0.57094(19) 0.0491(4) 0.1504(2) 0.0324(9) Uani 1 1 d . . . . .
H18 H 0.549784 0.076455 0.112441 0.039 Uiso 1 1 calc R . . . .
C33 C 0.4839(2) -0.1579(4) 0.3451(2) 0.0338(9) Uani 1 1 d . . . . .
C2 C 0.65923(17) 0.3596(3) 0.25835(16) 0.0228(7) Uani 1 1 d . . . . .
H2 H 0.681436 0.286333 0.265613 0.027 Uiso 1 1 calc R . . . .
C5 C 0.73852(16) 0.5820(3) 0.36495(16) 0.0230(7) Uani 1 1 d . . . . .
F1 F 0.7672(2) 0.2479(3) 0.42915(19) 0.0736(12) Uani 1 1 d . . . . .
C20 C 0.6247(2) -0.1086(4) 0.2136(2) 0.0372(10) Uani 1 1 d . . . . .
H20 H 0.639540 -0.188816 0.218655 0.045 Uiso 1 1 calc R . . . .
C44 C 0.4315(3) -0.0818(6) 0.4532(2) 0.0574(15) Uani 1 1 d . U . . .
H44 H 0.452771 -0.154138 0.449715 0.069 Uiso 1 1 calc R . . . .
C3 C 0.53615(19) 0.5657(4) 0.1989(2) 0.0344(9) Uani 1 1 d . . . . .
H3A H 0.540078 0.647816 0.214396 0.052 Uiso 1 1 calc GR . . . .
H3B H 0.499418 0.528184 0.206325 0.052 Uiso 1 1 calc GR . . . .
H3C H 0.532665 0.567738 0.156350 0.052 Uiso 1 1 calc GR . . . .
C35 C 0.5699(3) -0.2913(5) 0.3563(3) 0.0516(13) Uani 1 1 d . . . . .
H35 H 0.612832 -0.304146 0.363855 0.062 Uiso 1 1 calc R . . . .
C11 C 0.52529(19) 0.3073(4) 0.11361(18) 0.0282(8) Uani 1 1 d . . . . .
C13 C 0.5603(3) 0.3541(5) 0.0272(2) 0.0534(14) Uani 1 1 d . . . . .
H13 H 0.592520 0.373571 0.009266 0.064 Uiso 1 1 calc R . . . .
C21 C 0.63396(19) -0.0316(4) 0.2613(2) 0.0325(9) Uani 1 1 d . . . . .
H21 H 0.656127 -0.058527 0.299072 0.039 Uiso 1 1 calc R . . . .
C37 C 0.4679(3) -0.3709(5) 0.3354(3) 0.0650(18) Uani 1 1 d . . . . .
H37 H 0.441188 -0.438307 0.328578 0.078 Uiso 1 1 calc R . . . .
N5 N 0.3334(2) -0.0012(5) 0.1931(2) 0.0509(12) Uani 1 1 d . . . . .
C14 C 0.5008(3) 0.3463(6) -0.0067(2) 0.0580(16) Uani 1 1 d . . . . .
H14 H 0.492486 0.358693 -0.048072 0.070 Uiso 1 1 calc R . . . .
C16 C 0.4654(2) 0.3021(5) 0.0793(2) 0.0432(11) Uani 1 1 d . . . . .
H16 H 0.432544 0.285783 0.096950 0.052 Uiso 1 1 calc R . . . .
C24 C 0.3271(2) 0.0118(5) 0.2857(2) 0.0426(11) Uani 1 1 d . . . . .
H24 H 0.309846 0.021254 0.318491 0.051 Uiso 1 1 calc R . . . .
C38 C 0.4440(3) -0.2561(5) 0.3347(3) 0.0519(14) Uani 1 1 d . . . . .
H38 H 0.400991 -0.244270 0.327221 0.062 Uiso 1 1 calc R . . . .
C7 C 0.7562(3) 0.7748(5) 0.4124(3) 0.0488(13) Uani 1 1 d . . . . .
H7 H 0.768351 0.856379 0.411535 0.059 Uiso 1 1 calc R . . . .
C19 C 0.5936(2) -0.0680(4) 0.1586(2) 0.0399(10) Uani 1 1 d . . . . .
H19 H 0.587647 -0.120633 0.125722 0.048 Uiso 1 1 calc R . . . .
C4 C 0.74092(17) 0.5026(4) 0.31363(18) 0.0279(8) Uani 1 1 d . . . . .
H4A H 0.763164 0.544771 0.288047 0.034 Uiso 1 1 calc R . . . .
H4B H 0.763982 0.428512 0.328433 0.034 Uiso 1 1 calc R . . . .
C34 C 0.5469(2) -0.1760(4) 0.3554(2) 0.0384(10) Uani 1 1 d . . . . .
H34 H 0.574015 -0.109174 0.361916 0.046 Uiso 1 1 calc R . . . .
C22 C 0.61118(17) 0.0845(4) 0.25454(19) 0.0273(8) Uani 1 1 d . . . . .
H22 H 0.616920 0.136400 0.287651 0.033 Uiso 1 1 calc R . . . .
C1 C 0.60028(17) 0.3758(3) 0.22512(17) 0.0231(7) Uani 1 1 d . . . . .
C39 C 0.4232(2) 0.0051(5) 0.4106(2) 0.0374(9) Uani 1 1 d . U . . .
C36 C 0.5300(3) -0.3875(5) 0.3460(3) 0.0609(17) Uani 1 1 d . . . . .
H36 H 0.545915 -0.466613 0.346271 0.073 Uiso 1 1 calc R . . . .
C17 C 0.57984(17) 0.1251(3) 0.19900(19) 0.0257(7) Uani 1 1 d . . . . .
C12 C 0.5731(2) 0.3336(5) 0.0874(2) 0.0391(10) Uani 1 1 d . . . . .
H12 H 0.614157 0.337465 0.110613 0.047 Uiso 1 1 calc R . . . .
C10 C 0.7199(2) 0.5380(4) 0.4130(2) 0.0358(9) Uani 1 1 d . . . . .
H10 H 0.706665 0.456957 0.413301 0.043 Uiso 1 1 calc R . . . .
C6 C 0.7556(2) 0.7011(4) 0.3649(2) 0.0360(9) Uani 1 1 d . . . . .
H6 H 0.767178 0.732839 0.331561 0.043 Uiso 1 1 calc R . . . .
C25 C 0.4395(3) -0.0413(5) 0.2034(2) 0.0464(12) Uani 1 1 d . . . . .
H25A H 0.476789 -0.003074 0.226883 0.070 Uiso 1 1 calc GR . . . .
H25B H 0.430690 -0.010973 0.162912 0.070 Uiso 1 1 calc GR . . . .
H25C H 0.445426 -0.128518 0.203262 0.070 Uiso 1 1 calc GR . . . .
C8 C 0.7396(2) 0.7314(5) 0.4602(2) 0.0464(12) Uani 1 1 d . . . . .
H8 H 0.740991 0.781922 0.493121 0.056 Uiso 1 1 calc R . . . .
C40 C 0.3936(3) 0.1117(6) 0.4177(3) 0.0596(14) Uani 1 1 d . U . . .
H40 H 0.390152 0.173833 0.389283 0.071 Uiso 1 1 calc R . . . .
N4 N 0.29729(19) 0.0137(5) 0.2280(2) 0.0554(14) Uani 1 1 d . . . . .
C9 C 0.7204(3) 0.6122(5) 0.4609(2) 0.0468(12) Uani 1 1 d . . . . .
H9 H 0.707777 0.581972 0.493909 0.056 Uiso 1 1 calc R . . . .
C45 C 0.7679(2) 0.1332(4) 0.4136(2) 0.0384(10) Uani 1 1 d . . . . .
S2 S 0.30584(8) 0.69471(16) 0.15022(8) 0.0607(4) Uani 1 1 d . . . . .
O6 O 0.3390(3) 0.7330(5) 0.2071(2) 0.0900(19) Uani 1 1 d . . . . .
F4 F 0.3367(3) 0.5706(5) 0.0698(2) 0.1104(19) Uani 1 1 d . . . . .
F5 F 0.4075(3) 0.6883(7) 0.1210(3) 0.144(3) Uani 1 1 d . . . . .
C46 C 0.3610(3) 0.6144(7) 0.1236(4) 0.0689(19) Uani 1 1 d . . . . .
O4 O 0.2849(4) 0.7838(6) 0.1083(3) 0.146(4) Uani 1 1 d . . . . .
C15 C 0.4538(3) 0.3209(6) 0.0187(3) 0.0592(17) Uani 1 1 d . . . . .
H15 H 0.413048 0.316114 -0.005047 0.071 Uiso 1 1 calc R . . . .
C27 C 0.2175(2) 0.1090(4) 0.15055(18) 0.0538(14) Uani 1 1 d . U . . .
C32 C 0.1830(2) 0.0629(5) 0.0975(2) 0.094(3) Uani 1 1 d G U . . .
H32 H 0.166551 -0.015966 0.096046 0.113 Uiso 1 1 calc R . . . .
C31 C 0.1726(3) 0.1321(8) 0.04665(18) 0.129(4) Uani 1 1 d G U . . .
H31 H 0.149086 0.100573 0.010407 0.154 Uiso 1 1 calc R . . . .
C30 C 0.1967(3) 0.2475(7) 0.0488(3) 0.143(5) Uani 1 1 d G U . . .
H30 H 0.189628 0.294786 0.014036 0.171 Uiso 1 1 calc R . . . .
C29 C 0.2312(3) 0.2936(5) 0.1018(4) 0.123(4) Uani 1 1 d G U . . .
H29 H 0.247636 0.372461 0.103306 0.148 Uiso 1 1 calc R . . . .
C28 C 0.2416(2) 0.2244(4) 0.1527(3) 0.086(2) Uani 1 1 d G U . . .
H28 H 0.265101 0.255923 0.188946 0.103 Uiso 1 1 calc R . . . .
C42 C 0.3758(4) 0.0440(8) 0.5073(3) 0.0755(19) Uani 1 1 d . U . . .
H42 H 0.358768 0.055929 0.540107 0.091 Uiso 1 1 calc R . . . .
C41 C 0.3693(4) 0.1282(8) 0.4655(3) 0.0790(19) Uani 1 1 d . U . . .
H41 H 0.347689 0.200068 0.468893 0.095 Uiso 1 1 calc R . . . .
C43 C 0.4073(4) -0.0602(8) 0.5025(3) 0.076(2) Uani 1 1 d . U . . .
H43 H 0.412823 -0.118591 0.532944 0.091 Uiso 1 1 calc R . . . .
C26 C 0.2307(2) 0.0294(8) 0.2030(3) 0.084(3) Uani 1 1 d . U . . .
H26A H 0.212052 0.064111 0.233368 0.101 Uiso 1 1 calc R . . . .
H26B H 0.211635 -0.050099 0.191762 0.101 Uiso 1 1 calc R . . . .
O5 O 0.2623(3) 0.6000(9) 0.1506(4) 0.151(4) Uani 1 1 d . . . . .
F6 F 0.3851(2) 0.5218(5) 0.1550(3) 0.111(2) Uani 1 1 d . . . . .
Cl3 Cl 0.33871(10) 0.0854(2) 0.04829(11) 0.0869(6) Uani 1 1 d . . . . .
Cl4 Cl 0.44331(11) -0.0409(3) 0.02907(18) 0.1427(15) Uani 1 1 d . . . . .
C47 C 0.3676(4) -0.0433(10) 0.0203(5) 0.112(4) Uani 1 1 d . . . . .
H47A H 0.356579 -0.115263 0.040294 0.135 Uiso 1 1 calc R . . . .
H47B H 0.347498 -0.050635 -0.022192 0.135 Uiso 1 1 calc R . . . .
Cl5 Cl -0.0318(6) 0.1388(7) -0.0104(5) 0.136(3) Uani 0.5 1 d D U P A -1
Cl6 Cl 0.0219(6) -0.0971(7) 0.0225(5) 0.140(3) Uani 0.5 1 d DG U P A -1
C48 C 0.0157(14) 0.0238(15) -0.0273(11) 0.188(13) Uani 0.5 1 d DG U P A -1
H48A H -0.001739 -0.005317 -0.067959 0.225 Uiso 0.5 1 calc R . P A -1
H48B H 0.057022 0.056781 -0.025394 0.225 Uiso 0.5 1 calc R . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au2 Au1 3.1074(2) . ?
Au2 Cl2 2.2983(10) . ?
Au2 P2 2.2254(10) . ?
Au1 Cl1 2.2791(11) . ?
Au1 P1 2.2262(10) . ?
P1 C11 1.789(4) . ?
P1 C1 1.809(4) . ?
P1 C17 1.823(4) . ?
S1 O3 1.440(3) . ?
S1 O2 1.430(3) . ?
S1 O1 1.445(3) . ?
S1 C45 1.820(5) . ?
P2 C23 1.807(4) . ?
P2 C33 1.798(4) . ?
P2 C39 1.803(5) . ?
F2 C45 1.336(6) . ?
N1 N2 1.314(4) . ?
N1 C2 1.346(5) . ?
N1 C4 1.481(5) . ?
N6 C23 1.361(6) . ?
N6 N5 1.316(6) . ?
N6 C25 1.458(6) . ?
F3 C45 1.327(6) . ?
N3 N2 1.317(4) . ?
N3 C3 1.463(5) . ?
N3 C1 1.361(5) . ?
C23 C24 1.365(6) . ?
C18 C19 1.396(6) . ?
C18 C17 1.392(6) . ?
C33 C38 1.397(6) . ?
C33 C34 1.393(6) . ?
C2 C1 1.374(5) . ?
C5 C4 1.505(5) . ?
C5 C10 1.387(6) . ?
C5 C6 1.380(6) . ?
F1 C45 1.329(6) . ?
C20 C21 1.384(7) . ?
C20 C19 1.383(7) . ?
C44 C39 1.369(7) . ?
C44 C43 1.418(10) . ?
C35 C34 1.382(7) . ?
C35 C36 1.379(9) . ?
C11 C16 1.390(6) . ?
C11 C12 1.397(7) . ?
C13 C14 1.379(9) . ?
C13 C12 1.387(7) . ?
C21 C22 1.385(5) . ?
C37 C38 1.385(8) . ?
C37 C36 1.371(9) . ?
N5 N4 1.300(7) . ?
C14 C15 1.366(10) . ?
C16 C15 1.395(8) . ?
C24 N4 1.352(7) . ?
C7 C6 1.380(7) . ?
C7 C8 1.356(8) . ?
C22 C17 1.393(6) . ?
C39 C40 1.391(8) . ?
C10 C9 1.390(7) . ?
C8 C9 1.397(8) . ?
C40 C41 1.376(8) . ?
N4 C26 1.479(7) . ?
S2 O6 1.423(5) . ?
S2 C46 1.764(8) . ?
S2 O4 1.393(7) . ?
S2 O5 1.441(7) . ?
F4 C46 1.336(9) . ?
F5 C46 1.346(8) . ?
C46 F6 1.303(9) . ?
C27 C32 1.3900 . ?
C27 C28 1.3900 . ?
C27 C26 1.484(7) . ?
C32 C31 1.3900 . ?
C31 C30 1.3900 . ?
C30 C29 1.3900 . ?
C29 C28 1.3900 . ?
C42 C41 1.337(12) . ?
C42 C43 1.377(12) . ?
Cl3 C47 1.765(11) . ?
Cl4 C47 1.666(10) . ?
Cl5 C48 1.7763 . ?
Cl6 C48 1.7647 . ?

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
Cl2 Au2 Au1 84.21(3) . . ?
P2 Au2 Au1 105.02(3) . . ?
P2 Au2 Cl2 169.60(4) . . ?
Cl1 Au1 Au2 81.77(3) . . ?
P1 Au1 Au2 99.56(3) . . ?
P1 Au1 Cl1 177.74(4) . . ?
C11 P1 Au1 116.63(14) . . ?
C11 P1 C1 104.32(19) . . ?
C11 P1 C17 106.80(19) . . ?
C1 P1 Au1 108.48(13) . . ?
C1 P1 C17 104.43(17) . . ?
C17 P1 Au1 114.99(13) . . ?
O3 S1 O1 114.2(2) . . ?
O3 S1 C45 103.4(2) . . ?
O2 S1 O3 114.7(2) . . ?
O2 S1 O1 114.9(2) . . ?
O2 S1 C45 104.2(2) . . ?
O1 S1 C45 103.3(2) . . ?
C23 P2 Au2 114.67(13) . . ?
C33 P2 Au2 118.31(15) . . ?
C33 P2 C23 103.1(2) . . ?
C33 P2 C39 108.7(2) . . ?
C39 P2 Au2 108.21(16) . . ?
C39 P2 C23 102.7(2) . . ?
N2 N1 C2 113.2(3) . . ?
N2 N1 C4 119.5(3) . . ?
C2 N1 C4 127.1(3) . . ?
C23 N6 C25 128.9(4) . . ?
N5 N6 C23 112.7(4) . . ?
N5 N6 C25 118.3(4) . . ?
N2 N3 C3 118.1(3) . . ?
N2 N3 C1 113.1(3) . . ?
C1 N3 C3 128.8(3) . . ?
N6 C23 P2 124.4(3) . . ?
N6 C23 C24 104.6(4) . . ?
C24 C23 P2 130.7(4) . . ?
N1 N2 N3 103.8(3) . . ?
C17 C18 C19 118.8(4) . . ?
C38 C33 P2 120.6(4) . . ?
C34 C33 P2 119.4(3) . . ?
C34 C33 C38 120.0(4) . . ?
N1 C2 C1 105.5(3) . . ?
C10 C5 C4 121.3(4) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 C10 118.8(4) . . ?
C19 C20 C21 119.4(4) . . ?
C39 C44 C43 117.7(7) . . ?
C36 C35 C34 119.6(5) . . ?
C16 C11 P1 119.8(4) . . ?
C16 C11 C12 119.8(4) . . ?
C12 C11 P1 120.3(3) . . ?
C14 C13 C12 120.3(6) . . ?
C20 C21 C22 120.6(4) . . ?
C36 C37 C38 120.1(6) . . ?
N4 N5 N6 104.2(4) . . ?
C15 C14 C13 120.4(5) . . ?
C11 C16 C15 119.5(5) . . ?
N4 C24 C23 105.3(5) . . ?
C37 C38 C33 119.3(5) . . ?
C8 C7 C6 120.4(5) . . ?
C20 C19 C18 121.1(4) . . ?
N1 C4 C5 112.0(3) . . ?
C35 C34 C33 119.8(5) . . ?
C21 C22 C17 119.8(4) . . ?
N3 C1 P1 123.3(3) . . ?
N3 C1 C2 104.4(3) . . ?
C2 C1 P1 132.0(3) . . ?
C44 C39 P2 122.1(5) . . ?
C44 C39 C40 119.9(6) . . ?
C40 C39 P2 117.8(4) . . ?
C37 C36 C35 121.1(5) . . ?
C18 C17 P1 118.6(3) . . ?
C18 C17 C22 120.3(4) . . ?
C22 C17 P1 120.6(3) . . ?
C13 C12 C11 119.5(5) . . ?
C5 C10 C9 120.1(4) . . ?
C5 C6 C7 121.1(4) . . ?
C7 C8 C9 119.9(5) . . ?
C41 C40 C39 120.7(7) . . ?
N5 N4 C24 113.3(4) . . ?
N5 N4 C26 119.7(5) . . ?
C24 N4 C26 127.0(5) . . ?
C10 C9 C8 119.7(5) . . ?
F2 C45 S1 111.1(3) . . ?
F3 C45 S1 111.6(3) . . ?
F3 C45 F2 107.4(4) . . ?
F3 C45 F1 108.4(4) . . ?
F1 C45 S1 110.6(4) . . ?
F1 C45 F2 107.6(4) . . ?
O6 S2 C46 103.4(4) . . ?
O6 S2 O5 114.4(5) . . ?
O4 S2 O6 117.0(4) . . ?
O4 S2 C46 104.9(5) . . ?
O4 S2 O5 114.4(6) . . ?
O5 S2 C46 99.8(4) . . ?
F4 C46 S2 111.1(5) . . ?
F4 C46 F5 108.6(7) . . ?
F5 C46 S2 109.3(6) . . ?
F6 C46 S2 115.6(6) . . ?
F6 C46 F4 105.1(7) . . ?
F6 C46 F5 106.8(7) . . ?
C14 C15 C16 120.5(5) . . ?
C32 C27 C28 120.0 . . ?
C32 C27 C26 118.2(5) . . ?
C28 C27 C26 121.7(5) . . ?
C27 C32 C31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C31 C30 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C41 C42 C43 119.7(7) . . ?
C42 C41 C40 120.7(8) . . ?
C42 C43 C44 121.3(6) . . ?
N4 C26 C27 112.0(5) . . ?
Cl4 C47 Cl3 113.6(5) . . ?
Cl6 C48 Cl5 110.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
