# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_NV1810
_database_code_depnum_ccdc_archive 'CCDC 2065062'
loop_
_audit_author_name
_audit_author_address
'Anthony Linden'
;UZH
Switzerland
;
_audit_update_record             
;
2021-02-25 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_NV1810              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: These low angle reflections were obscured by the 
complex dual source beam stop mask.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H26 Au Cl2 P'
_chemical_formula_sum            'C21 H26 Au Cl2 P'
_chemical_formula_weight         577.25

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.61809(15)
_cell_length_b                   14.3868(3)
_cell_length_c                   14.5233(3)
_cell_angle_alpha                64.798(2)
_cell_angle_beta                 88.5540(14)
_cell_angle_gamma                88.8361(13)
_cell_volume                     2195.64(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    31066
_cell_measurement_theta_min      3.0870
_cell_measurement_theta_max      30.4270

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 2 3 0.0556
-4 2 -3 0.0845
3 -3 -2 0.0568
1 -5 -1 0.0662
5 0 -4 0.0868
4 1 4 0.1000
-1 -1 -4 0.0815
-1 -5 -1 0.0737
1 5 1 0.0513
3 -2 3 0.0812
0 0 4 0.0982
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.9995 1.9972 3.0030 0.0517 -0.1569 0.1758
-3.9974 1.5188 -3.4901 0.1653 0.1605 0.2467
2.9980 -3.0018 -2.0074 -0.1275 0.1054 -0.1759
0.9957 -4.5061 -0.5137 -0.2366 0.0203 -0.0543
5.0021 0.0061 -3.9957 0.0740 0.2181 -0.2988
3.9998 0.9832 3.9974 -0.0399 -0.1806 -0.2507
-0.9995 -0.9872 -3.9979 0.0331 0.1925 0.0680
-1.0045 -4.5034 -0.5134 -0.2321 0.0124 0.0676
1.0045 4.5034 0.5134 0.2321 -0.0124 -0.0676
2.9973 -1.5174 3.4903 -0.1631 -0.1645 -0.1858
-0.0013 0.4863 4.4958 -0.0687 -0.2222 -0.0071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    7.018
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model 
plus an empirical absorption correction using spherical harmonics, 
implemented in the SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_oxdiff_exptl_absorpt_empirical_full_min 0.864
_oxdiff_exptl_absorpt_empirical_full_max 1.198
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
Data collection and full structure determination
done by Prof. Anthony Linden: anthony.linden@chem.uzh.ch

Solvent used: dichloromethane / heptane
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 890
Seconds exposure per frame: 8.0
Degrees rotation per frame: 1.0
Crystal-detector distance (mm): 55.0
Client: Helene Beucher
Sample code: BEU-BH-27  (NV1810)
;

_diffrn_ambient_temperature      160(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle κ-geometry diffractometer'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Atlas CCD area detector on \k goniostat'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            54474
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.817
_diffrn_reflns_theta_max         30.573
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12276
_reflns_number_gt                10672
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2018 and PLATON (Spek, 2015)'

_refine_special_details          
;
?
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+2.0235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018 (Sheldrick, 2015b)'
_refine_ls_extinction_coef       0.00022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12276
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0522
_refine_ls_wR_factor_gt          0.0492
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.882
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.098

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 0.19277(2) 0.20548(2) 0.11907(2) 0.02586(3) Uani 1 1 d . . . . .
Cl1 Cl 0.30322(8) 0.77823(7) 0.17443(9) 0.0556(2) Uani 1 1 d . . . . .
Cl2 Cl 0.00501(6) 0.20426(6) 0.07525(6) 0.03863(17) Uani 1 1 d . . . . .
P1 P 0.37833(6) 0.20257(5) 0.15868(5) 0.02303(13) Uani 1 1 d . . . . .
C1 C 0.4488(2) 0.3288(2) 0.0927(2) 0.0275(6) Uani 1 1 d . . . . .
H11 H 0.512978 0.331413 0.135121 0.033 Uiso 1 1 calc R U . . .
H12 H 0.482874 0.333124 0.027839 0.033 Uiso 1 1 calc R U . . .
C2 C 0.3732(2) 0.4220(2) 0.0695(2) 0.0265(5) Uani 1 1 d . . . . .
C3 C 0.2835(3) 0.4479(2) -0.0025(2) 0.0343(6) Uani 1 1 d . . . . .
H3 H 0.271358 0.404911 -0.035953 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2137(3) 0.5331(2) -0.0255(3) 0.0415(8) Uani 1 1 d . . . . .
H4 H 0.155070 0.546358 -0.074087 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2256(2) 0.6015(2) 0.0199(3) 0.0392(7) Uani 1 1 d . . . . .
H5 H 0.176782 0.659789 0.004624 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3127(2) 0.5773(2) 0.0876(2) 0.0287(6) Uani 1 1 d . . . . .
C7 C 0.3799(2) 0.6078(2) 0.1571(2) 0.0286(6) Uani 1 1 d . . . . .
C8 C 0.3958(3) 0.6752(2) 0.1985(2) 0.0343(7) Uani 1 1 d . . . . .
C9 C 0.4902(3) 0.6581(3) 0.2627(2) 0.0407(8) Uani 1 1 d . . . . .
H9 H 0.503647 0.703960 0.292667 0.049 Uiso 1 1 calc R U . . .
C10 C 0.5629(3) 0.5762(3) 0.2825(2) 0.0407(7) Uani 1 1 d . . . . .
H10 H 0.626634 0.567356 0.325225 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5466(2) 0.5040(2) 0.2416(2) 0.0351(7) Uani 1 1 d . . . . .
H111 H 0.596877 0.446714 0.256419 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4548(2) 0.5216(2) 0.1801(2) 0.0277(6) Uani 1 1 d . . . . .
C13 C 0.3858(2) 0.4907(2) 0.1106(2) 0.0257(5) Uani 1 1 d . . . . .
C14 C 0.3940(2) 0.1629(2) 0.2978(2) 0.0288(6) Uani 1 1 d . . . . .
C15 C 0.3469(3) 0.2535(2) 0.3181(2) 0.0347(6) Uani 1 1 d . . . . .
H151 H 0.399128 0.311831 0.287246 0.052 Uiso 1 1 calc R U . . .
H152 H 0.341056 0.232659 0.391670 0.052 Uiso 1 1 calc R U . . .
H153 H 0.270521 0.273547 0.288321 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5183(3) 0.1393(3) 0.3329(3) 0.0449(8) Uani 1 1 d . . . . .
H161 H 0.544049 0.075566 0.329265 0.067 Uiso 1 1 calc R U . . .
H162 H 0.522963 0.131141 0.403172 0.067 Uiso 1 1 calc R U . . .
H163 H 0.567744 0.195870 0.288654 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3189(3) 0.0691(2) 0.3579(2) 0.0361(7) Uani 1 1 d . . . . .
H171 H 0.238679 0.085540 0.337115 0.054 Uiso 1 1 calc R U . . .
H172 H 0.324325 0.050774 0.430828 0.054 Uiso 1 1 calc R U . . .
H173 H 0.345736 0.011196 0.344118 0.054 Uiso 1 1 calc R U . . .
C18 C 0.4627(2) 0.1209(2) 0.1089(2) 0.0300(6) Uani 1 1 d . . . . .
C19 C 0.4227(3) 0.1541(3) -0.0010(2) 0.0394(7) Uani 1 1 d . . . . .
H191 H 0.340958 0.138157 -0.000212 0.059 Uiso 1 1 calc R U . . .
H192 H 0.467883 0.117084 -0.032911 0.059 Uiso 1 1 calc R U . . .
H193 H 0.433752 0.228165 -0.039812 0.059 Uiso 1 1 calc R U . . .
C20 C 0.4320(3) 0.0081(2) 0.1710(3) 0.0502(9) Uani 1 1 d . . . . .
H201 H 0.462479 -0.015635 0.239767 0.075 Uiso 1 1 calc R U . . .
H202 H 0.465807 -0.033206 0.138081 0.075 Uiso 1 1 calc R U . . .
H203 H 0.348134 0.000900 0.175191 0.075 Uiso 1 1 calc R U . . .
C21 C 0.5937(3) 0.1358(3) 0.1072(3) 0.0428(8) Uani 1 1 d . . . . .
H211 H 0.611603 0.208606 0.067623 0.064 Uiso 1 1 calc R U . . .
H212 H 0.632605 0.095038 0.075932 0.064 Uiso 1 1 calc R U . . .
H213 H 0.620341 0.113321 0.177006 0.064 Uiso 1 1 calc R U . . .
Au2 Au 0.69063(2) 0.80429(2) 0.38116(2) 0.02591(3) Uani 1 1 d . . . . .
Cl3 Cl 0.78575(9) 0.21984(8) 0.36004(10) 0.0675(3) Uani 1 1 d . . . . .
Cl4 Cl 0.50054(6) 0.80531(6) 0.42664(6) 0.03655(16) Uani 1 1 d . . . . .
P2 P 0.87734(6) 0.80567(5) 0.33720(5) 0.02410(14) Uani 1 1 d . . . . .
C31 C 0.9497(2) 0.6798(2) 0.4036(2) 0.0283(6) Uani 1 1 d . . . . .
H311 H 1.011181 0.673576 0.358038 0.034 Uiso 1 1 calc R U . . .
H312 H 0.987339 0.678711 0.464460 0.034 Uiso 1 1 calc R U . . .
C32 C 0.8741(2) 0.5871(2) 0.4370(2) 0.0264(5) Uani 1 1 d . . . . .
C33 C 0.7872(3) 0.5678(2) 0.5137(2) 0.0343(6) Uani 1 1 d . . . . .
H33 H 0.777986 0.614622 0.543819 0.041 Uiso 1 1 calc R U . . .
C34 C 0.7161(3) 0.4843(2) 0.5458(2) 0.0421(8) Uani 1 1 d . . . . .
H34 H 0.659124 0.476055 0.596699 0.051 Uiso 1 1 calc R U . . .
C35 C 0.7245(3) 0.4108(2) 0.5063(3) 0.0404(7) Uani 1 1 d . . . . .
H35 H 0.675084 0.353209 0.528290 0.048 Uiso 1 1 calc R U . . .
C36 C 0.8086(2) 0.4281(2) 0.4341(2) 0.0310(6) Uani 1 1 d . . . . .
C37 C 0.8702(2) 0.3920(2) 0.3624(2) 0.0319(6) Uani 1 1 d . . . . .
C38 C 0.8801(3) 0.3218(2) 0.3235(3) 0.0405(7) Uani 1 1 d . . . . .
C39 C 0.9692(3) 0.3339(3) 0.2524(3) 0.0459(8) Uani 1 1 d . . . . .
H39 H 0.978195 0.285623 0.223944 0.055 Uiso 1 1 calc R U . . .
C40 C 1.0429(3) 0.4144(3) 0.2237(3) 0.0476(9) Uani 1 1 d . . . . .
H40 H 1.103220 0.419812 0.176268 0.057 Uiso 1 1 calc R U . . .
C41 C 1.0335(3) 0.4904(2) 0.2616(2) 0.0382(7) Uani 1 1 d . . . . .
H41 H 1.084338 0.546922 0.240501 0.046 Uiso 1 1 calc R U . . .
C42 C 0.9463(2) 0.4762(2) 0.3306(2) 0.0299(6) Uani 1 1 d . . . . .
C43 C 0.8828(2) 0.5140(2) 0.4011(2) 0.0266(5) Uani 1 1 d . . . . .
C44 C 0.8921(2) 0.8409(2) 0.1982(2) 0.0293(6) Uani 1 1 d . . . . .
C45 C 0.8177(3) 0.9346(2) 0.1383(2) 0.0409(7) Uani 1 1 d . . . . .
H451 H 0.738035 0.921580 0.163808 0.061 Uiso 1 1 calc R U . . .
H452 H 0.820592 0.948561 0.066117 0.061 Uiso 1 1 calc R U . . .
H453 H 0.846682 0.994185 0.146427 0.061 Uiso 1 1 calc R U . . .
C46 C 1.0167(3) 0.8602(3) 0.1580(3) 0.0490(9) Uani 1 1 d . . . . .
H461 H 1.043909 0.923775 0.159068 0.073 Uiso 1 1 calc R U . . .
H462 H 1.020276 0.866642 0.088031 0.073 Uiso 1 1 calc R U . . .
H463 H 1.065696 0.802559 0.201137 0.073 Uiso 1 1 calc R U . . .
C47 C 0.8447(3) 0.7489(2) 0.1837(2) 0.0361(7) Uani 1 1 d . . . . .
H471 H 0.895233 0.689014 0.217089 0.054 Uiso 1 1 calc R U . . .
H472 H 0.841708 0.766086 0.110825 0.054 Uiso 1 1 calc R U . . .
H473 H 0.767102 0.733156 0.213822 0.054 Uiso 1 1 calc R U . . .
C48 C 0.9603(3) 0.8886(2) 0.3812(2) 0.0347(6) Uani 1 1 d . . . . .
C49 C 0.9245(3) 0.8565(3) 0.4930(2) 0.0406(7) Uani 1 1 d . . . . .
H491 H 0.841634 0.868463 0.497532 0.061 Uiso 1 1 calc R U . . .
H492 H 0.966862 0.897098 0.520340 0.061 Uiso 1 1 calc R U . . .
H493 H 0.942103 0.783385 0.532484 0.061 Uiso 1 1 calc R U . . .
C50 C 0.9235(4) 1.0008(3) 0.3211(3) 0.0609(11) Uani 1 1 d . . . . .
H501 H 0.950842 1.025048 0.250339 0.091 Uiso 1 1 calc R U . . .
H502 H 0.956749 1.043012 0.351540 0.091 Uiso 1 1 calc R U . . .
H503 H 0.839329 1.006296 0.322750 0.091 Uiso 1 1 calc R U . . .
C51 C 1.0911(3) 0.8770(3) 0.3741(3) 0.0545(10) Uani 1 1 d . . . . .
H511 H 1.112856 0.804293 0.410100 0.082 Uiso 1 1 calc R U . . .
H512 H 1.128924 0.916497 0.405287 0.082 Uiso 1 1 calc R U . . .
H513 H 1.115308 0.902617 0.302487 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2402(7) . ?
Au1 Cl2 2.2902(7) . ?
Cl1 C8 1.729(3) . ?
P1 C1 1.851(3) . ?
P1 C14 1.864(3) . ?
P1 C18 1.873(3) . ?
C1 C2 1.505(4) . ?
C1 H11 0.9900 . ?
C1 H12 0.9900 . ?
C2 C13 1.367(4) . ?
C2 C3 1.423(4) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.363(4) . ?
C5 H5 0.9500 . ?
C6 C13 1.415(4) . ?
C6 C7 1.500(4) . ?
C7 C8 1.359(4) . ?
C7 C12 1.423(4) . ?
C8 C9 1.406(5) . ?
C9 C10 1.366(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.416(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.358(4) . ?
C11 H111 0.9500 . ?
C12 C13 1.515(4) . ?
C14 C16 1.526(4) . ?
C14 C17 1.533(4) . ?
C14 C15 1.541(4) . ?
C15 H151 0.9800 . ?
C15 H152 0.9800 . ?
C15 H153 0.9800 . ?
C16 H161 0.9800 . ?
C16 H162 0.9800 . ?
C16 H163 0.9800 . ?
C17 H171 0.9800 . ?
C17 H172 0.9800 . ?
C17 H173 0.9800 . ?
C18 C20 1.527(4) . ?
C18 C19 1.539(4) . ?
C18 C21 1.540(4) . ?
C19 H191 0.9800 . ?
C19 H192 0.9800 . ?
C19 H193 0.9800 . ?
C20 H201 0.9800 . ?
C20 H202 0.9800 . ?
C20 H203 0.9800 . ?
C21 H211 0.9800 . ?
C21 H212 0.9800 . ?
C21 H213 0.9800 . ?
Au2 P2 2.2438(7) . ?
Au2 Cl4 2.2907(7) . ?
Cl3 C38 1.734(3) . ?
P2 C31 1.846(3) . ?
P2 C44 1.864(3) . ?
P2 C48 1.868(3) . ?
C31 C32 1.503(4) . ?
C31 H311 0.9900 . ?
C31 H312 0.9900 . ?
C32 C43 1.360(4) . ?
C32 C33 1.424(4) . ?
C33 C34 1.373(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.403(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.361(4) . ?
C35 H35 0.9500 . ?
C36 C43 1.420(4) . ?
C36 C37 1.507(4) . ?
C37 C38 1.354(4) . ?
C37 C42 1.417(4) . ?
C38 C39 1.404(5) . ?
C39 C40 1.364(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.420(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.362(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.519(4) . ?
C44 C45 1.521(4) . ?
C44 C46 1.533(4) . ?
C44 C47 1.540(4) . ?
C45 H451 0.9800 . ?
C45 H452 0.9800 . ?
C45 H453 0.9800 . ?
C46 H461 0.9800 . ?
C46 H462 0.9800 . ?
C46 H463 0.9800 . ?
C47 H471 0.9800 . ?
C47 H472 0.9800 . ?
C47 H473 0.9800 . ?
C48 C50 1.530(5) . ?
C48 C51 1.531(5) . ?
C48 C49 1.535(4) . ?
C49 H491 0.9800 . ?
C49 H492 0.9800 . ?
C49 H493 0.9800 . ?
C50 H501 0.9800 . ?
C50 H502 0.9800 . ?
C50 H503 0.9800 . ?
C51 H511 0.9800 . ?
C51 H512 0.9800 . ?
C51 H513 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl2 177.65(3) . . ?
C1 P1 C14 106.73(13) . . ?
C1 P1 C18 102.32(12) . . ?
C14 P1 C18 113.94(13) . . ?
C1 P1 Au1 113.29(9) . . ?
C14 P1 Au1 110.93(9) . . ?
C18 P1 Au1 109.40(10) . . ?
C2 C1 P1 116.28(18) . . ?
C2 C1 H11 108.2 . . ?
P1 C1 H11 108.2 . . ?
C2 C1 H12 108.2 . . ?
P1 C1 H12 108.2 . . ?
H11 C1 H12 107.4 . . ?
C13 C2 C3 114.0(3) . . ?
C13 C2 C1 124.5(2) . . ?
C3 C2 C1 121.4(3) . . ?
C4 C3 C2 122.5(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 122.8(3) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C6 C5 C4 114.6(3) . . ?
C6 C5 H5 122.7 . . ?
C4 C5 H5 122.7 . . ?
C5 C6 C13 122.9(3) . . ?
C5 C6 C7 146.9(3) . . ?
C13 C6 C7 90.1(2) . . ?
C8 C7 C12 121.0(3) . . ?
C8 C7 C6 148.5(3) . . ?
C12 C7 C6 90.5(2) . . ?
C7 C8 C9 117.6(3) . . ?
C7 C8 Cl1 121.6(3) . . ?
C9 C8 Cl1 120.8(2) . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 122.4(3) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C10 116.0(3) . . ?
C12 C11 H111 122.0 . . ?
C10 C11 H111 122.0 . . ?
C11 C12 C7 122.1(3) . . ?
C11 C12 C13 148.6(3) . . ?
C7 C12 C13 89.2(2) . . ?
C2 C13 C6 123.1(3) . . ?
C2 C13 C12 146.6(3) . . ?
C6 C13 C12 90.2(2) . . ?
C16 C14 C17 109.7(3) . . ?
C16 C14 C15 109.8(3) . . ?
C17 C14 C15 108.1(2) . . ?
C16 C14 P1 113.4(2) . . ?
C17 C14 P1 109.8(2) . . ?
C15 C14 P1 105.89(19) . . ?
C14 C15 H151 109.5 . . ?
C14 C15 H152 109.5 . . ?
H151 C15 H152 109.5 . . ?
C14 C15 H153 109.5 . . ?
H151 C15 H153 109.5 . . ?
H152 C15 H153 109.5 . . ?
C14 C16 H161 109.5 . . ?
C14 C16 H162 109.5 . . ?
H161 C16 H162 109.5 . . ?
C14 C16 H163 109.5 . . ?
H161 C16 H163 109.5 . . ?
H162 C16 H163 109.5 . . ?
C14 C17 H171 109.5 . . ?
C14 C17 H172 109.5 . . ?
H171 C17 H172 109.5 . . ?
C14 C17 H173 109.5 . . ?
H171 C17 H173 109.5 . . ?
H172 C17 H173 109.5 . . ?
C20 C18 C19 108.6(3) . . ?
C20 C18 C21 110.7(3) . . ?
C19 C18 C21 108.8(2) . . ?
C20 C18 P1 109.5(2) . . ?
C19 C18 P1 105.7(2) . . ?
C21 C18 P1 113.3(2) . . ?
C18 C19 H191 109.5 . . ?
C18 C19 H192 109.5 . . ?
H191 C19 H192 109.5 . . ?
C18 C19 H193 109.5 . . ?
H191 C19 H193 109.5 . . ?
H192 C19 H193 109.5 . . ?
C18 C20 H201 109.5 . . ?
C18 C20 H202 109.5 . . ?
H201 C20 H202 109.5 . . ?
C18 C20 H203 109.5 . . ?
H201 C20 H203 109.5 . . ?
H202 C20 H203 109.5 . . ?
C18 C21 H211 109.5 . . ?
C18 C21 H212 109.5 . . ?
H211 C21 H212 109.5 . . ?
C18 C21 H213 109.5 . . ?
H211 C21 H213 109.5 . . ?
H212 C21 H213 109.5 . . ?
P2 Au2 Cl4 179.00(3) . . ?
C31 P2 C44 106.76(13) . . ?
C31 P2 C48 101.97(13) . . ?
C44 P2 C48 114.43(13) . . ?
C31 P2 Au2 113.20(9) . . ?
C44 P2 Au2 109.92(9) . . ?
C48 P2 Au2 110.38(10) . . ?
C32 C31 P2 116.08(18) . . ?
C32 C31 H311 108.3 . . ?
P2 C31 H311 108.3 . . ?
C32 C31 H312 108.3 . . ?
P2 C31 H312 108.3 . . ?
H311 C31 H312 107.4 . . ?
C43 C32 C33 114.1(3) . . ?
C43 C32 C31 124.9(2) . . ?
C33 C32 C31 121.0(3) . . ?
C34 C33 C32 122.7(3) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 C34 C35 122.5(3) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C36 C35 C34 115.0(3) . . ?
C36 C35 H35 122.5 . . ?
C34 C35 H35 122.5 . . ?
C35 C36 C43 122.7(3) . . ?
C35 C36 C37 147.6(3) . . ?
C43 C36 C37 89.7(2) . . ?
C38 C37 C42 120.8(3) . . ?
C38 C37 C36 148.4(3) . . ?
C42 C37 C36 90.8(2) . . ?
C37 C38 C39 117.9(3) . . ?
C37 C38 Cl3 121.2(3) . . ?
C39 C38 Cl3 120.8(3) . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 122.8(3) . . ?
C39 C40 H40 118.6 . . ?
C41 C40 H40 118.6 . . ?
C42 C41 C40 115.1(3) . . ?
C42 C41 H41 122.5 . . ?
C40 C41 H41 122.5 . . ?
C41 C42 C37 122.8(3) . . ?
C41 C42 C43 147.8(3) . . ?
C37 C42 C43 89.4(2) . . ?
C32 C43 C36 123.0(3) . . ?
C32 C43 C42 146.9(3) . . ?
C36 C43 C42 90.1(2) . . ?
C45 C44 C46 109.8(3) . . ?
C45 C44 C47 108.2(2) . . ?
C46 C44 C47 109.2(3) . . ?
C45 C44 P2 110.2(2) . . ?
C46 C44 P2 113.6(2) . . ?
C47 C44 P2 105.56(19) . . ?
C44 C45 H451 109.5 . . ?
C44 C45 H452 109.5 . . ?
H451 C45 H452 109.5 . . ?
C44 C45 H453 109.5 . . ?
H451 C45 H453 109.5 . . ?
H452 C45 H453 109.5 . . ?
C44 C46 H461 109.5 . . ?
C44 C46 H462 109.5 . . ?
H461 C46 H462 109.5 . . ?
C44 C46 H463 109.5 . . ?
H461 C46 H463 109.5 . . ?
H462 C46 H463 109.5 . . ?
C44 C47 H471 109.5 . . ?
C44 C47 H472 109.5 . . ?
H471 C47 H472 109.5 . . ?
C44 C47 H473 109.5 . . ?
H471 C47 H473 109.5 . . ?
H472 C47 H473 109.5 . . ?
C50 C48 C51 110.5(3) . . ?
C50 C48 C49 107.8(3) . . ?
C51 C48 C49 109.1(3) . . ?
C50 C48 P2 109.3(2) . . ?
C51 C48 P2 113.8(2) . . ?
C49 C48 P2 106.1(2) . . ?
C48 C49 H491 109.5 . . ?
C48 C49 H492 109.5 . . ?
H491 C49 H492 109.5 . . ?
C48 C49 H493 109.5 . . ?
H491 C49 H493 109.5 . . ?
H492 C49 H493 109.5 . . ?
C48 C50 H501 109.5 . . ?
C48 C50 H502 109.5 . . ?
H501 C50 H502 109.5 . . ?
C48 C50 H503 109.5 . . ?
H501 C50 H503 109.5 . . ?
H502 C50 H503 109.5 . . ?
C48 C51 H511 109.5 . . ?
C48 C51 H512 109.5 . . ?
H511 C51 H512 109.5 . . ?
C48 C51 H513 109.5 . . ?
H511 C51 H513 109.5 . . ?
H512 C51 H513 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 P1 C1 C2 -91.1(2) . . . . ?
C18 P1 C1 C2 149.0(2) . . . . ?
Au1 P1 C1 C2 31.3(2) . . . . ?
P1 C1 C2 C13 115.3(3) . . . . ?
P1 C1 C2 C3 -67.6(3) . . . . ?
C13 C2 C3 C4 -2.1(4) . . . . ?
C1 C2 C3 C4 -179.5(3) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C4 C5 C6 C13 0.1(4) . . . . ?
C4 C5 C6 C7 175.9(4) . . . . ?
C5 C6 C7 C8 2.5(8) . . . . ?
C13 C6 C7 C8 178.9(5) . . . . ?
C5 C6 C7 C12 -175.8(5) . . . . ?
C13 C6 C7 C12 0.6(2) . . . . ?
C12 C7 C8 C9 1.4(4) . . . . ?
C6 C7 C8 C9 -176.7(4) . . . . ?
C12 C7 C8 Cl1 -178.1(2) . . . . ?
C6 C7 C8 Cl1 3.8(6) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
Cl1 C8 C9 C10 179.4(2) . . . . ?
C8 C9 C10 C11 -1.1(5) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
C10 C11 C12 C7 0.5(4) . . . . ?
C10 C11 C12 C13 176.4(4) . . . . ?
C8 C7 C12 C11 -1.7(4) . . . . ?
C6 C7 C12 C11 177.3(3) . . . . ?
C8 C7 C12 C13 -179.5(3) . . . . ?
C6 C7 C12 C13 -0.5(2) . . . . ?
C3 C2 C13 C6 3.0(4) . . . . ?
C1 C2 C13 C6 -179.6(2) . . . . ?
C3 C2 C13 C12 -175.7(4) . . . . ?
C1 C2 C13 C12 1.6(6) . . . . ?
C5 C6 C13 C2 -2.2(4) . . . . ?
C7 C6 C13 C2 -179.9(3) . . . . ?
C5 C6 C13 C12 177.1(3) . . . . ?
C7 C6 C13 C12 -0.5(2) . . . . ?
C11 C12 C13 C2 3.0(8) . . . . ?
C7 C12 C13 C2 179.5(4) . . . . ?
C11 C12 C13 C6 -175.9(5) . . . . ?
C7 C12 C13 C6 0.6(2) . . . . ?
C1 P1 C14 C16 -67.4(2) . . . . ?
C18 P1 C14 C16 44.8(3) . . . . ?
Au1 P1 C14 C16 168.8(2) . . . . ?
C1 P1 C14 C17 169.57(19) . . . . ?
C18 P1 C14 C17 -78.3(2) . . . . ?
Au1 P1 C14 C17 45.7(2) . . . . ?
C1 P1 C14 C15 53.1(2) . . . . ?
C18 P1 C14 C15 165.29(18) . . . . ?
Au1 P1 C14 C15 -70.73(19) . . . . ?
C1 P1 C18 C20 168.8(2) . . . . ?
C14 P1 C18 C20 54.0(3) . . . . ?
Au1 P1 C18 C20 -70.8(2) . . . . ?
C1 P1 C18 C19 -74.4(2) . . . . ?
C14 P1 C18 C19 170.79(19) . . . . ?
Au1 P1 C18 C19 46.0(2) . . . . ?
C1 P1 C18 C21 44.7(2) . . . . ?
C14 P1 C18 C21 -70.1(2) . . . . ?
Au1 P1 C18 C21 165.09(19) . . . . ?
C44 P2 C31 C32 -93.9(2) . . . . ?
C48 P2 C31 C32 145.7(2) . . . . ?
Au2 P2 C31 C32 27.1(2) . . . . ?
P2 C31 C32 C43 115.5(3) . . . . ?
P2 C31 C32 C33 -66.5(3) . . . . ?
C43 C32 C33 C34 -2.0(4) . . . . ?
C31 C32 C33 C34 179.7(3) . . . . ?
C32 C33 C34 C35 0.7(5) . . . . ?
C33 C34 C35 C36 0.3(5) . . . . ?
C34 C35 C36 C43 0.1(4) . . . . ?
C34 C35 C36 C37 178.8(4) . . . . ?
C35 C36 C37 C38 1.6(9) . . . . ?
C43 C36 C37 C38 -179.5(5) . . . . ?
C35 C36 C37 C42 -177.7(5) . . . . ?
C43 C36 C37 C42 1.2(2) . . . . ?
C42 C37 C38 C39 1.2(4) . . . . ?
C36 C37 C38 C39 -178.0(4) . . . . ?
C42 C37 C38 Cl3 -178.7(2) . . . . ?
C36 C37 C38 Cl3 2.0(7) . . . . ?
C37 C38 C39 C40 -0.1(5) . . . . ?
Cl3 C38 C39 C40 179.8(3) . . . . ?
C38 C39 C40 C41 -1.1(5) . . . . ?
C39 C40 C41 C42 1.1(5) . . . . ?
C40 C41 C42 C37 0.0(4) . . . . ?
C40 C41 C42 C43 179.2(4) . . . . ?
C38 C37 C42 C41 -1.2(5) . . . . ?
C36 C37 C42 C41 178.4(3) . . . . ?
C38 C37 C42 C43 179.3(3) . . . . ?
C36 C37 C42 C43 -1.1(2) . . . . ?
C33 C32 C43 C36 2.4(4) . . . . ?
C31 C32 C43 C36 -179.4(3) . . . . ?
C33 C32 C43 C42 -177.1(4) . . . . ?
C31 C32 C43 C42 1.0(6) . . . . ?
C35 C36 C43 C32 -1.6(5) . . . . ?
C37 C36 C43 C32 179.1(3) . . . . ?
C35 C36 C43 C42 178.2(3) . . . . ?
C37 C36 C43 C42 -1.1(2) . . . . ?
C41 C42 C43 C32 1.5(8) . . . . ?
C37 C42 C43 C32 -179.1(4) . . . . ?
C41 C42 C43 C36 -178.1(5) . . . . ?
C37 C42 C43 C36 1.2(2) . . . . ?
C31 P2 C44 C45 170.4(2) . . . . ?
C48 P2 C44 C45 -77.6(2) . . . . ?
Au2 P2 C44 C45 47.3(2) . . . . ?
C31 P2 C44 C46 -65.9(3) . . . . ?
C48 P2 C44 C46 46.1(3) . . . . ?
Au2 P2 C44 C46 171.0(2) . . . . ?
C31 P2 C44 C47 53.8(2) . . . . ?
C48 P2 C44 C47 165.80(19) . . . . ?
Au2 P2 C44 C47 -69.3(2) . . . . ?
C31 P2 C48 C50 171.7(3) . . . . ?
C44 P2 C48 C50 56.8(3) . . . . ?
Au2 P2 C48 C50 -67.8(3) . . . . ?
C31 P2 C48 C51 47.6(3) . . . . ?
C44 P2 C48 C51 -67.2(3) . . . . ?
Au2 P2 C48 C51 168.2(2) . . . . ?
C31 P2 C48 C49 -72.4(2) . . . . ?
C44 P2 C48 C49 172.8(2) . . . . ?
Au2 P2 C48 C49 48.2(2) . . . . ?




#   End of CIF   ============================================================
####################################################################### 
# 
# 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_NV1705
_database_code_depnum_ccdc_archive 'CCDC 2065064'
loop_
_audit_author_name
_audit_author_address
'Anthony Linden'
;UZH
Switzerland
;
_audit_update_record             
;
2021-02-25 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_CHEMW01_NV1705              
;
PROBLEM: The ratio of given/expected molecular weight as calculated
RESPONSE: SQUEEZE was used to handle highly disordered solvent molecules, 
estimated to be CD2Cl2 and water.  Thus, the model only contains 
atoms for the Au-complex cation and the tetrafluoroborate anion, but the 
reported formula and related parameters include the estimated solvent 
content in the crystal. See _refine_special_details.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C42 H52 Au2 Cl2 P2 2+, 2(B F4 -), C H2 Cl2, 5(H2 O)'
_chemical_formula_sum            'C43 H64 Au2 B2 Cl4 F8 O5 P2'
_chemical_formula_weight         1257.23

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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   20.5063(4)
_cell_length_b                   18.3561(3)
_cell_length_c                   15.0880(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.527(2)
_cell_angle_gamma                90
_cell_volume                     5318.76(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    17217
_cell_measurement_theta_min      3.0570
_cell_measurement_theta_max      30.0630

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -4 -5 0.0422
-5 4 5 0.0518
-2 -5 2 0.0549
2 -3 5 0.0615
-5 5 -3 0.0724
2 5 -1 0.0584
0 1 -5 0.0689
-5 0 1 0.0912
-5 -4 3 0.0632
-5 -5 -3 0.0967
2 -1 5 0.0643
5 1 0 0.0993
-5 5 2 0.0576
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.9903 -4.0278 -4.9830 0.0007 0.2311 -0.1872
-4.9903 4.0278 4.9830 -0.0007 -0.2311 0.1872
-2.0128 -4.9885 2.0075 0.1830 0.0843 0.0832
1.9782 -2.9864 5.0063 0.0215 0.1311 0.2775
-4.9714 4.9996 -3.0151 -0.0083 -0.2592 -0.2147
2.0107 4.9920 -1.0080 -0.1855 -0.0842 -0.0331
0.0128 0.9823 -4.9996 -0.0152 -0.0276 -0.2517
-4.9922 0.0140 0.9936 0.1204 -0.1246 -0.0081
-5.0064 -3.9787 3.0013 0.2265 -0.0172 0.0971
-4.9966 -4.9998 -2.9935 0.2693 0.0086 -0.2021
1.9833 -0.9865 5.0020 -0.0340 0.0776 0.2750
4.9927 0.9895 0.0037 -0.1507 0.0980 0.0569
-4.9816 5.0172 1.9823 -0.0209 -0.2584 0.0357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_F_000             2432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    5.724
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model 
plus an empirical absorption correction using spherical harmonics, 
implemented in the SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_oxdiff_exptl_absorpt_empirical_full_min 0.873
_oxdiff_exptl_absorpt_empirical_full_max 1.195
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
Data collection and full structure determination
done by Prof. Anthony Linden: anthony.linden@chem.uzh.ch

Solvent used: dichlorodeuteromethane
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 460
Seconds exposure per frame: 22.5
Degrees rotation per frame: 1.0
Crystal-detector distance (mm): 55.0
Client: Helene Beucher
Sample code: BEU-BH-32  (NV1805)
;

_diffrn_ambient_temperature      160(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle κ-geometry diffractometer'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Atlas CCD area detector on \k goniostat'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            33592
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.883
_diffrn_reflns_theta_max         30.436
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7254
_reflns_number_gt                6090
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2018 and PLATON (Spek, 2015)'

# SQUEEZE RESULTS (Version = 100418)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 -0.015 297 94 ' '
2 0.500 0.500 0.003 297 94 ' '
3 0.500 -0.099 0.250 152 44 ' '
4 1.000 0.401 0.250 152 44 ' '
5 0.500 0.099 0.750 151 44 ' '
6 1.000 0.599 0.750 151 44 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 2.121
1 1 0 1.535
0 2 0 2.219
-1 1 1 1.833
1 1 1 2.346
0 2 1 2.646
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          'see _refine_special_details'

_refine_special_details          
;
The asymmetric unit contains half of a C2-symmetric dinuclear cation, one 
tetrafluoroborate anion and some highly disordered solvent molecules, which 
lie across inversion centres and C2 axes.  The residual electron density 
peaks suggested some water molecules, but the remainder was unclear, so the 
SQUEEZE routine of the program PLATON was employed to account for all 
solvent molecules.  Omission of the solvent molecules leaves four cavities 
of 152 Å³ and two cavities of 297 Å³ per unit cell. The total number 
of electrons contributing all voids in the unit cell was calculated by the 
SQUEEZE routine to be approximately 363 e.  Allowing for four molecules of 
CD2Cl2 and 20 molecules of H2O per unit cell yields 368 e and this 
approximation was been used in the subsequent calculation of the empirical 
formula, formula weight, density, linear absorption coefficient and F(000).  
Based on the assumption, the ratio of 
Au-complex cations:anions:CD2Cl2:H2O is 1:2:1:5.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+14.3250P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7254
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0546
_refine_ls_wR_factor_gt          0.0511
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.090

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 1.01337(2) 0.23248(2) 0.85053(2) 0.02905(4) Uani 1 1 d . . . . .
Cl1 Cl 0.77803(6) 0.40537(7) 0.28472(7) 0.0772(4) Uani 1 1 d . . . . .
P1 P 0.91283(4) 0.27923(4) 0.85854(6) 0.03420(17) Uani 1 1 d . . . . .
C1 C 0.83372(14) 0.26532(17) 0.7536(2) 0.0367(7) Uani 1 1 d . . . . .
H101 H 0.810390 0.220438 0.763474 0.044 Uiso 1 1 calc R U . . .
H102 H 0.801631 0.306484 0.749668 0.044 Uiso 1 1 calc R U . . .
C2 C 0.84398(13) 0.25902(15) 0.6600(2) 0.0324(6) Uani 1 1 d . . . . .
C3 C 0.87665(13) 0.19437(16) 0.6381(2) 0.0344(6) Uani 1 1 d . . . . .
H3 H 0.895265 0.158534 0.685692 0.041 Uiso 1 1 calc R U . . .
C4 C 0.88135(14) 0.18366(17) 0.5485(2) 0.0393(7) Uani 1 1 d . . . . .
H4 H 0.901508 0.139885 0.536451 0.047 Uiso 1 1 calc R U . . .
C5 C 0.85673(16) 0.23656(18) 0.4749(2) 0.0412(7) Uani 1 1 d . . . . .
H5 H 0.860697 0.230242 0.414518 0.049 Uiso 1 1 calc R U . . .
C6 C 0.82731(14) 0.29638(18) 0.4976(2) 0.0383(7) Uani 1 1 d . . . . .
C7 C 0.79095(15) 0.36698(18) 0.4640(2) 0.0424(8) Uani 1 1 d . . . . .
C8 C 0.76570(18) 0.4162(2) 0.3920(3) 0.0524(9) Uani 1 1 d . . . . .
C9 C 0.72998(19) 0.4764(2) 0.4082(3) 0.0636(12) Uani 1 1 d . . . . .
H9 H 0.711581 0.511572 0.359554 0.076 Uiso 1 1 calc R U . . .
C10 C 0.72106(18) 0.4857(2) 0.4936(3) 0.0625(12) Uani 1 1 d . . . . .
H10 H 0.696082 0.527125 0.501857 0.075 Uiso 1 1 calc R U . . .
C11 C 0.74740(16) 0.43619(18) 0.5696(3) 0.0501(9) Uani 1 1 d . . . . .
H11 H 0.741326 0.443065 0.628662 0.060 Uiso 1 1 calc R U . . .
C12 C 0.78227(14) 0.37769(17) 0.5519(2) 0.0397(7) Uani 1 1 d . . . . .
C13 C 0.82005(13) 0.30729(16) 0.5875(2) 0.0337(6) Uani 1 1 d . . . . .
C14 C 0.8720(2) 0.4157(3) 0.9132(4) 0.0772(14) Uani 1 1 d . . . . .
H141 H 0.824683 0.403773 0.871100 0.116 Uiso 1 1 calc R U . . .
H142 H 0.878390 0.468659 0.915283 0.116 Uiso 1 1 calc R U . . .
H143 H 0.879093 0.397569 0.977012 0.116 Uiso 1 1 calc R U . . .
C15 C 0.92488(17) 0.37986(19) 0.8760(3) 0.0471(8) Uani 1 1 d . . . . .
C16 C 0.91563(19) 0.4121(2) 0.7789(3) 0.0572(10) Uani 1 1 d . . . . .
H161 H 0.943962 0.384542 0.750037 0.086 Uiso 1 1 calc R U . . .
H162 H 0.930504 0.463132 0.786225 0.086 Uiso 1 1 calc R U . . .
H163 H 0.866508 0.409158 0.738310 0.086 Uiso 1 1 calc R U . . .
C17 C 0.99959(18) 0.3963(2) 0.9434(3) 0.0561(10) Uani 1 1 d . . . . .
H171 H 1.006156 0.376475 1.006251 0.084 Uiso 1 1 calc R U . . .
H172 H 1.007016 0.449066 0.947928 0.084 Uiso 1 1 calc R U . . .
H173 H 1.033057 0.373636 0.918742 0.084 Uiso 1 1 calc R U . . .
C18 C 0.89414(18) 0.2299(2) 0.9552(3) 0.0519(9) Uani 1 1 d . . . . .
C19 C 0.8206(2) 0.2469(3) 0.9562(3) 0.0739(14) Uani 1 1 d . . . . .
H191 H 0.816484 0.299272 0.965734 0.111 Uiso 1 1 calc R U . . .
H192 H 0.813024 0.219952 1.007885 0.111 Uiso 1 1 calc R U . . .
H193 H 0.785608 0.232223 0.895776 0.111 Uiso 1 1 calc R U . . .
C20 C 0.9490(2) 0.2505(3) 1.0510(3) 0.0681(12) Uani 1 1 d . . . . .
H201 H 0.995673 0.242533 1.048820 0.102 Uiso 1 1 calc R U . . .
H202 H 0.942739 0.220283 1.100910 0.102 Uiso 1 1 calc R U . . .
H203 H 0.943625 0.301994 1.064367 0.102 Uiso 1 1 calc R U . . .
C21 C 0.8994(2) 0.1490(2) 0.9376(3) 0.0623(11) Uani 1 1 d . . . . .
H211 H 0.865154 0.135990 0.875710 0.093 Uiso 1 1 calc R U . . .
H212 H 0.889982 0.121014 0.987140 0.093 Uiso 1 1 calc R U . . .
H213 H 0.946294 0.137664 0.938462 0.093 Uiso 1 1 calc R U . . .
F1 F 0.58749(16) 0.3639(2) 0.6921(3) 0.1339(15) Uani 1 1 d . . . . .
F2 F 0.6432(2) 0.36923(17) 0.8443(2) 0.1226(14) Uani 1 1 d . . . . .
F3 F 0.70206(13) 0.37655(16) 0.7473(2) 0.0853(8) Uani 1 1 d . . . . .
F4 F 0.6550(2) 0.27170(15) 0.7605(3) 0.1090(11) Uani 1 1 d . . . . .
B1 B 0.6476(2) 0.3442(3) 0.7621(3) 0.0555(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2752(7) . ?
Au1 C3 2.309(3) 2_756 ?
Au1 C4 2.341(3) 2_756 ?
Au1 Au1 2.8874(2) 2_756 ?
Cl1 C8 1.735(4) . ?
P1 C1 1.845(3) . ?
P1 C18 1.867(4) . ?
P1 C15 1.870(4) . ?
C1 C2 1.503(5) . ?
C1 H101 0.9900 . ?
C1 H102 0.9900 . ?
C2 C13 1.358(4) . ?
C2 C3 1.457(4) . ?
C3 C4 1.401(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.428(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.354(5) . ?
C5 H5 0.9500 . ?
C6 C13 1.430(4) . ?
C6 C7 1.492(5) . ?
C7 C8 1.367(5) . ?
C7 C12 1.412(5) . ?
C8 C9 1.395(6) . ?
C9 C10 1.373(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.414(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.506(4) . ?
C14 C15 1.533(5) . ?
C14 H141 0.9800 . ?
C14 H142 0.9800 . ?
C14 H143 0.9800 . ?
C15 C16 1.528(5) . ?
C15 C17 1.542(5) . ?
C16 H161 0.9800 . ?
C16 H162 0.9800 . ?
C16 H163 0.9800 . ?
C17 H171 0.9800 . ?
C17 H172 0.9800 . ?
C17 H173 0.9800 . ?
C18 C21 1.520(6) . ?
C18 C20 1.535(6) . ?
C18 C19 1.546(5) . ?
C19 H191 0.9800 . ?
C19 H192 0.9800 . ?
C19 H193 0.9800 . ?
C20 H201 0.9800 . ?
C20 H202 0.9800 . ?
C20 H203 0.9800 . ?
C21 H211 0.9800 . ?
C21 H212 0.9800 . ?
C21 H213 0.9800 . ?
F1 B1 1.360(5) . ?
F2 B1 1.356(5) . ?
F3 B1 1.352(5) . ?
F4 B1 1.340(5) . ?

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 C3 171.80(8) . 2_756 ?
P1 Au1 C4 139.12(9) . 2_756 ?
C3 Au1 C4 35.08(11) 2_756 2_756 ?
P1 Au1 Au1 102.36(2) . 2_756 ?
C3 Au1 Au1 84.21(8) 2_756 2_756 ?
C4 Au1 Au1 118.41(8) 2_756 2_756 ?
C1 P1 C18 104.12(16) . . ?
C1 P1 C15 106.89(15) . . ?
C18 P1 C15 114.97(18) . . ?
C1 P1 Au1 116.28(10) . . ?
C18 P1 Au1 107.26(11) . . ?
C15 P1 Au1 107.61(11) . . ?
C2 C1 P1 116.51(19) . . ?
C2 C1 H101 108.2 . . ?
P1 C1 H101 108.2 . . ?
C2 C1 H102 108.2 . . ?
P1 C1 H102 108.2 . . ?
H101 C1 H102 107.3 . . ?
C13 C2 C3 114.4(3) . . ?
C13 C2 C1 125.1(3) . . ?
C3 C2 C1 120.2(3) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 Au1 73.68(16) . 2_756 ?
C2 C3 Au1 104.54(17) . 2_756 ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
Au1 C3 H3 91.8 2_756 . ?
C3 C4 C5 122.0(3) . . ?
C3 C4 Au1 71.24(15) . 2_756 ?
C5 C4 Au1 103.86(19) . 2_756 ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
Au1 C4 H4 94.8 2_756 . ?
C6 C5 C4 115.0(3) . . ?
C6 C5 H5 122.5 . . ?
C4 C5 H5 122.5 . . ?
C5 C6 C13 123.9(3) . . ?
C5 C6 C7 146.4(3) . . ?
C13 C6 C7 89.7(3) . . ?
C8 C7 C12 121.1(3) . . ?
C8 C7 C6 148.0(4) . . ?
C12 C7 C6 90.8(3) . . ?
C7 C8 C9 117.4(4) . . ?
C7 C8 Cl1 121.8(3) . . ?
C9 C8 Cl1 120.8(3) . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 122.9(4) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C12 C11 C10 115.0(4) . . ?
C12 C11 H11 122.5 . . ?
C10 C11 H11 122.5 . . ?
C11 C12 C7 122.7(3) . . ?
C11 C12 C13 147.4(3) . . ?
C7 C12 C13 89.9(3) . . ?
C2 C13 C6 122.9(3) . . ?
C2 C13 C12 147.4(3) . . ?
C6 C13 C12 89.6(3) . . ?
C15 C14 H141 109.5 . . ?
C15 C14 H142 109.5 . . ?
H141 C14 H142 109.5 . . ?
C15 C14 H143 109.5 . . ?
H141 C14 H143 109.5 . . ?
H142 C14 H143 109.5 . . ?
C16 C15 C14 108.6(3) . . ?
C16 C15 C17 108.5(3) . . ?
C14 C15 C17 110.0(3) . . ?
C16 C15 P1 106.3(2) . . ?
C14 C15 P1 113.6(3) . . ?
C17 C15 P1 109.7(2) . . ?
C15 C16 H161 109.5 . . ?
C15 C16 H162 109.5 . . ?
H161 C16 H162 109.5 . . ?
C15 C16 H163 109.5 . . ?
H161 C16 H163 109.5 . . ?
H162 C16 H163 109.5 . . ?
C15 C17 H171 109.5 . . ?
C15 C17 H172 109.5 . . ?
H171 C17 H172 109.5 . . ?
C15 C17 H173 109.5 . . ?
H171 C17 H173 109.5 . . ?
H172 C17 H173 109.5 . . ?
C21 C18 C20 109.4(3) . . ?
C21 C18 C19 109.1(3) . . ?
C20 C18 C19 109.6(3) . . ?
C21 C18 P1 106.9(3) . . ?
C20 C18 P1 109.4(3) . . ?
C19 C18 P1 112.2(3) . . ?
C18 C19 H191 109.5 . . ?
C18 C19 H192 109.5 . . ?
H191 C19 H192 109.5 . . ?
C18 C19 H193 109.5 . . ?
H191 C19 H193 109.5 . . ?
H192 C19 H193 109.5 . . ?
C18 C20 H201 109.5 . . ?
C18 C20 H202 109.5 . . ?
H201 C20 H202 109.5 . . ?
C18 C20 H203 109.5 . . ?
H201 C20 H203 109.5 . . ?
H202 C20 H203 109.5 . . ?
C18 C21 H211 109.5 . . ?
C18 C21 H212 109.5 . . ?
H211 C21 H212 109.5 . . ?
C18 C21 H213 109.5 . . ?
H211 C21 H213 109.5 . . ?
H212 C21 H213 109.5 . . ?
F4 B1 F3 109.1(4) . . ?
F4 B1 F2 113.4(4) . . ?
F3 B1 F2 109.0(4) . . ?
F4 B1 F1 109.2(4) . . ?
F3 B1 F1 109.3(4) . . ?
F2 B1 F1 106.7(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 P1 C1 C2 -146.3(2) . . . . ?
C15 P1 C1 C2 91.6(3) . . . . ?
Au1 P1 C1 C2 -28.6(3) . . . . ?
P1 C1 C2 C13 -114.6(3) . . . . ?
P1 C1 C2 C3 70.9(3) . . . . ?
C13 C2 C3 C4 -0.9(4) . . . . ?
C1 C2 C3 C4 174.1(2) . . . . ?
C13 C2 C3 Au1 78.6(2) . . . 2_756 ?
C1 C2 C3 Au1 -106.3(2) . . . 2_756 ?
C2 C3 C4 C5 2.3(4) . . . . ?
Au1 C3 C4 C5 -95.0(3) 2_756 . . . ?
C2 C3 C4 Au1 97.3(2) . . . 2_756 ?
C3 C4 C5 C6 -1.5(4) . . . . ?
Au1 C4 C5 C6 -77.8(3) 2_756 . . . ?
C4 C5 C6 C13 -0.5(4) . . . . ?
C4 C5 C6 C7 -177.0(4) . . . . ?
C5 C6 C7 C8 -1.9(8) . . . . ?
C13 C6 C7 C8 -179.0(5) . . . . ?
C5 C6 C7 C12 176.0(5) . . . . ?
C13 C6 C7 C12 -1.1(2) . . . . ?
C12 C7 C8 C9 -1.2(4) . . . . ?
C6 C7 C8 C9 176.4(4) . . . . ?
C12 C7 C8 Cl1 178.1(2) . . . . ?
C6 C7 C8 Cl1 -4.3(7) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
Cl1 C8 C9 C10 -179.0(3) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C10 C11 C12 C7 -0.5(5) . . . . ?
C10 C11 C12 C13 -177.5(4) . . . . ?
C8 C7 C12 C11 1.4(5) . . . . ?
C6 C7 C12 C11 -177.4(3) . . . . ?
C8 C7 C12 C13 179.7(3) . . . . ?
C6 C7 C12 C13 1.0(2) . . . . ?
C3 C2 C13 C6 -1.1(4) . . . . ?
C1 C2 C13 C6 -175.8(3) . . . . ?
C3 C2 C13 C12 177.0(4) . . . . ?
C1 C2 C13 C12 2.2(6) . . . . ?
C5 C6 C13 C2 1.9(4) . . . . ?
C7 C6 C13 C2 179.9(3) . . . . ?
C5 C6 C13 C12 -177.1(3) . . . . ?
C7 C6 C13 C12 1.0(2) . . . . ?
C11 C12 C13 C2 -2.0(8) . . . . ?
C7 C12 C13 C2 -179.4(4) . . . . ?
C11 C12 C13 C6 176.4(5) . . . . ?
C7 C12 C13 C6 -1.0(2) . . . . ?
C1 P1 C15 C16 -46.9(3) . . . . ?
C18 P1 C15 C16 -161.9(2) . . . . ?
Au1 P1 C15 C16 78.7(2) . . . . ?
C1 P1 C15 C14 72.4(3) . . . . ?
C18 P1 C15 C14 -42.6(3) . . . . ?
Au1 P1 C15 C14 -162.0(3) . . . . ?
C1 P1 C15 C17 -164.0(3) . . . . ?
C18 P1 C15 C17 81.0(3) . . . . ?
Au1 P1 C15 C17 -38.5(3) . . . . ?
C1 P1 C18 C21 73.6(3) . . . . ?
C15 P1 C18 C21 -169.8(2) . . . . ?
Au1 P1 C18 C21 -50.2(3) . . . . ?
C1 P1 C18 C20 -168.0(3) . . . . ?
C15 P1 C18 C20 -51.4(3) . . . . ?
Au1 P1 C18 C20 68.2(3) . . . . ?
C1 P1 C18 C19 -46.0(4) . . . . ?
C15 P1 C18 C19 70.6(4) . . . . ?
Au1 P1 C18 C19 -169.8(3) . . . . ?





#   End of CIF   ============================================================
####################################################################### 
# 
# 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_NV2009
_database_code_depnum_ccdc_archive 'CCDC 2065053'
loop_
_audit_author_name
_audit_author_address
'Anthony Linden'
;UZH
Switzerland
;
_audit_update_record             
;
2021-02-25 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H12 Au Cl I N'
_chemical_formula_sum            'C18 H12 Au Cl I N'
_chemical_formula_weight         601.60

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.30740(10)
_cell_length_b                   10.1541(2)
_cell_length_c                   11.6688(2)
_cell_angle_alpha                97.8087(16)
_cell_angle_beta                 104.2790(15)
_cell_angle_gamma                107.5011(15)
_cell_volume                     779.30(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    19330
_cell_measurement_theta_min      2.1780
_cell_measurement_theta_max      33.1990

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 5 2 0.0617
-5 0 2 0.0791
0 -1 0 0.0570
0 1 0 0.0742
5 -4 -2 0.0667
0 0 1 0.0124
0 0 -1 0.0124
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.0014 5.0061 1.9896 0.2169 -0.1028 0.3998
-5.0002 0.0005 2.0025 -0.1529 0.0924 0.4777
0.0002 -1.0010 0.0025 -0.0688 0.0303 -0.0032
-0.0002 1.0010 -0.0025 0.0688 -0.0303 0.0032
5.0011 -4.0044 -1.9924 -0.1223 0.0287 -0.4906
-0.0004 0.0020 1.0007 -0.0120 -0.0632 0.0039
0.0004 -0.0020 -1.0007 0.0120 0.0632 -0.0039
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.564
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    11.585
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.158
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model 
plus an empirical absorption correction using spherical harmonics, 
implemented in the SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
;
_oxdiff_exptl_absorpt_empirical_full_min 0.807
_oxdiff_exptl_absorpt_empirical_full_max 1.277
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
Data collection and full structure determination
done by Prof. Anthony Linden: anthony.linden@chem.uzh.ch

Solvent used: toluene
Cooling Device: Oxford Cryosystems Cryostream 800
Crystal mount: on a glass fibre
Frames collected: 1848
Seconds exposure per frame: 3.0
Degrees rotation per frame: 0.5
Crystal-detector distance (mm): 35.0
Client: Helene Beucher
Sample code: BEU-BP-06.5  (NV2009)
;

_diffrn_ambient_temperature      160(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle κ-geometry diffractometer'
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction XtaLAB Synergy, dual radiation diffractometer'
_diffrn_detector                 'hybrid pixel area detector'
_diffrn_detector_type            
'Pilatus 200K hybrid pixel area detector on \k goniostat'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            25807
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.160
_diffrn_reflns_theta_max         33.036
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5319
_reflns_number_gt                4978
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro, Version 1.171.40.68a (Rigaku Oxford Diffraction, 2019)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.40.68a (Rigaku Oxford Diffraction, 2019)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.40.68a (Rigaku Oxford Diffraction, 2019)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2018 and PLATON (Spek, 2015)'

_refine_special_details          
;
?
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0167P)²+0.8729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018 (Sheldrick, 2015b)'
_refine_ls_extinction_coef       0.00144(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5319
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0409
_refine_ls_wR_factor_gt          0.0404
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.929
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.116

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 0.22686(2) 0.45287(2) 0.62080(2) 0.01915(3) Uani 1 1 d . . . . .
I1 I 0.07687(3) 0.23892(2) 0.71788(2) 0.03180(5) Uani 1 1 d . . . . .
Cl1 Cl 0.71058(14) 1.02388(8) 0.84184(8) 0.0475(2) Uani 1 1 d . . . . .
N1 N 0.1177(3) 0.3444(2) 0.43495(19) 0.0231(4) Uani 1 1 d . . . . .
C1 C 0.0011(4) 0.2079(3) 0.3932(3) 0.0292(5) Uani 1 1 d . . . . .
H1 H -0.036307 0.153399 0.449192 0.035 Uiso 1 1 calc R U . . .
C2 C -0.0661(5) 0.1441(3) 0.2718(3) 0.0358(6) Uani 1 1 d . . . . .
H2 H -0.148362 0.046804 0.243687 0.043 Uiso 1 1 calc R U . . .
C3 C -0.0114(4) 0.2247(3) 0.1917(3) 0.0343(6) Uani 1 1 d . . . . .
H3 H -0.056736 0.181974 0.107379 0.041 Uiso 1 1 calc R U . . .
C4 C 0.1099(4) 0.3684(3) 0.2319(2) 0.0267(5) Uani 1 1 d . . . . .
C5 C 0.1768(4) 0.4273(3) 0.3571(2) 0.0221(4) Uani 1 1 d . . . . .
C6 C 0.1551(5) 0.4491(3) 0.1376(3) 0.0349(6) Uani 1 1 d . . . . .
H61 H 0.116265 0.533288 0.147691 0.052 Uiso 1 1 calc R U . . .
H62 H 0.078858 0.388370 0.056521 0.052 Uiso 1 1 calc R U . . .
H63 H 0.299535 0.478199 0.147016 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3085(3) 0.5748(3) 0.4212(2) 0.0211(4) Uani 1 1 d . . . . .
C8 C 0.3448(3) 0.6080(2) 0.5467(2) 0.0195(4) Uani 1 1 d . . . . .
C9 C 0.4640(4) 0.7401(2) 0.6238(2) 0.0214(4) Uani 1 1 d . . . . .
C10 C 0.5546(4) 0.8468(3) 0.5695(2) 0.0256(5) Uani 1 1 d . . . . .
H10 H 0.636541 0.938917 0.617472 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5233(4) 0.8161(3) 0.4449(2) 0.0270(5) Uani 1 1 d . . . . .
H11 H 0.586069 0.888750 0.409190 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4042(4) 0.6839(3) 0.3707(2) 0.0254(5) Uani 1 1 d . . . . .
H12 H 0.387287 0.667051 0.285975 0.030 Uiso 1 1 calc R U . . .
C13 C 0.4743(4) 0.7423(3) 0.7518(2) 0.0226(4) Uani 1 1 d . . . . .
C14 C 0.3673(4) 0.6100(3) 0.7731(2) 0.0223(4) Uani 1 1 d . . . . .
C15 C 0.3648(4) 0.5961(3) 0.8899(2) 0.0287(5) Uani 1 1 d . . . . .
H15 H 0.292840 0.507236 0.902647 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4667(5) 0.7113(3) 0.9874(3) 0.0362(6) Uani 1 1 d . . . . .
H16 H 0.464899 0.701363 1.066986 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5704(5) 0.8399(3) 0.9692(3) 0.0372(6) Uani 1 1 d . . . . .
H17 H 0.640478 0.918762 1.036329 0.045 Uiso 1 1 calc R U . . .
C18 C 0.5736(4) 0.8553(3) 0.8533(3) 0.0302(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C8 1.973(2) . ?
Au1 C14 2.025(3) . ?
Au1 N1 2.126(2) . ?
Au1 I1 2.65578(19) . ?
Cl1 C18 1.746(3) . ?
N1 C1 1.336(3) . ?
N1 C5 1.379(3) . ?
C1 C2 1.373(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(4) . ?
C4 C6 1.501(4) . ?
C5 C7 1.484(3) . ?
C6 H61 0.9800 . ?
C6 H62 0.9800 . ?
C6 H63 0.9800 . ?
C7 C8 1.396(3) . ?
C7 C12 1.407(3) . ?
C8 C9 1.397(3) . ?
C9 C10 1.405(3) . ?
C9 C13 1.474(3) . ?
C10 C11 1.391(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.396(4) . ?
C13 C14 1.426(3) . ?
C14 C15 1.394(4) . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(4) . ?
C17 H17 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
C8 Au1 C14 81.23(10) . . ?
C8 Au1 N1 79.81(9) . . ?
C14 Au1 N1 161.02(9) . . ?
C8 Au1 I1 177.80(6) . . ?
C14 Au1 I1 99.74(7) . . ?
N1 Au1 I1 99.24(6) . . ?
C1 N1 C5 121.1(2) . . ?
C1 N1 Au1 124.64(18) . . ?
C5 N1 Au1 114.29(16) . . ?
N1 C1 C2 121.9(3) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 117.7(3) . . ?
C5 C4 C6 124.7(3) . . ?
C3 C4 C6 117.6(2) . . ?
N1 C5 C4 119.5(2) . . ?
N1 C5 C7 112.9(2) . . ?
C4 C5 C7 127.6(2) . . ?
C4 C6 H61 109.5 . . ?
C4 C6 H62 109.5 . . ?
H61 C6 H62 109.5 . . ?
C4 C6 H63 109.5 . . ?
H61 C6 H63 109.5 . . ?
H62 C6 H63 109.5 . . ?
C8 C7 C12 116.3(2) . . ?
C8 C7 C5 116.0(2) . . ?
C12 C7 C5 127.7(2) . . ?
C7 C8 C9 125.2(2) . . ?
C7 C8 Au1 116.97(18) . . ?
C9 C8 Au1 117.80(17) . . ?
C8 C9 C10 116.7(2) . . ?
C8 C9 C13 112.6(2) . . ?
C10 C9 C13 130.7(2) . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 122.7(2) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C11 C12 C7 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C18 C13 C14 116.6(2) . . ?
C18 C13 C9 128.9(2) . . ?
C14 C13 C9 114.5(2) . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 Au1 125.33(19) . . ?
C13 C14 Au1 113.81(17) . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 122.0(3) . . ?
C17 C18 Cl1 116.1(2) . . ?
C13 C18 Cl1 121.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.4(4) . . . . ?
Au1 N1 C1 C2 179.4(2) . . . . ?
N1 C1 C2 C3 -0.3(4) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C2 C3 C4 C6 -177.7(3) . . . . ?
C1 N1 C5 C4 1.5(3) . . . . ?
Au1 N1 C5 C4 -178.39(17) . . . . ?
C1 N1 C5 C7 -179.0(2) . . . . ?
Au1 N1 C5 C7 1.2(2) . . . . ?
C3 C4 C5 N1 -1.7(3) . . . . ?
C6 C4 C5 N1 176.9(2) . . . . ?
C3 C4 C5 C7 178.7(2) . . . . ?
C6 C4 C5 C7 -2.7(4) . . . . ?
N1 C5 C7 C8 -2.5(3) . . . . ?
C4 C5 C7 C8 177.1(2) . . . . ?
N1 C5 C7 C12 176.0(2) . . . . ?
C4 C5 C7 C12 -4.4(4) . . . . ?
C12 C7 C8 C9 1.3(3) . . . . ?
C5 C7 C8 C9 180.0(2) . . . . ?
C12 C7 C8 Au1 -176.00(16) . . . . ?
C5 C7 C8 Au1 2.7(3) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
Au1 C8 C9 C10 176.82(17) . . . . ?
C7 C8 C9 C13 -179.8(2) . . . . ?
Au1 C8 C9 C13 -2.5(3) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C13 C9 C10 C11 178.7(2) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C7 0.4(4) . . . . ?
C8 C7 C12 C11 -1.2(3) . . . . ?
C5 C7 C12 C11 -179.8(2) . . . . ?
C8 C9 C13 C18 -178.2(2) . . . . ?
C10 C9 C13 C18 2.6(4) . . . . ?
C8 C9 C13 C14 1.8(3) . . . . ?
C10 C9 C13 C14 -177.4(2) . . . . ?
C18 C13 C14 C15 -0.4(4) . . . . ?
C9 C13 C14 C15 179.6(2) . . . . ?
C18 C13 C14 Au1 179.66(19) . . . . ?
C9 C13 C14 Au1 -0.3(3) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
Au1 C14 C15 C16 180.0(2) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
C16 C17 C18 C13 -0.5(5) . . . . ?
C16 C17 C18 Cl1 180.0(2) . . . . ?
C14 C13 C18 C17 0.6(4) . . . . ?
C9 C13 C18 C17 -179.4(3) . . . . ?
C14 C13 C18 Cl1 -179.90(19) . . . . ?
C9 C13 C18 Cl1 0.1(4) . . . . ?




#   End of CIF   ============================================================
####################################################################### 
# 
# 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_NV2006
_database_code_depnum_ccdc_archive 'CCDC 2065061'
loop_
_audit_author_name
_audit_author_address
'Anthony Linden'
;UZH
Switzerland
;
_audit_update_record             
;
2021-02-25 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H38 Au Cl I P'
_chemical_formula_sum            'C33 H38 Au Cl I P'
_chemical_formula_weight         824.92

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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   32.0368(5)
_cell_length_b                   9.95226(15)
_cell_length_c                   19.0362(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.8748(17)
_cell_angle_gamma                90
_cell_volume                     5837.99(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    31573
_cell_measurement_theta_min      2.2360
_cell_measurement_theta_max      32.5270

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 5 1 0.0522
-2 -5 -1 0.0522
-5 0 -1 0.0340
5 0 1 0.0477
5 -1 1 0.0373
0 -4 5 0.0702
0 -2 5 0.0722
12 8 -21 0.0922
-10 6 24 0.0732
-34 -1 22 0.0669
27 -1 -25 0.0837
34 9 -1 0.0659
-23 11 -3 0.0409
-24 1 -18 0.0433
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0255 5.0096 1.0099 -0.2597 -0.1592 -0.1983
-2.0255 -5.0096 -1.0099 0.2597 0.1592 0.1983
-5.0131 0.0025 -0.9914 0.0296 -0.0976 0.0826
5.0131 -0.0025 0.9914 -0.0296 0.0976 -0.0826
5.0096 -1.0047 0.9888 0.0166 0.1402 -0.0487
0.0049 -4.0112 4.9961 0.0416 0.2970 0.1711
0.0120 -2.0068 5.0012 -0.0507 0.2117 0.1033
11.9703 8.0231 -21.0297 0.2291 -0.6984 -0.6355
-9.9048 6.0052 24.0648 -0.9612 0.2056 0.1464
-33.9823 -0.9996 22.0920 -0.5764 0.1068 0.8000
26.9505 -1.0005 -25.0870 0.7558 -0.1985 -0.6279
34.0917 9.0066 -1.0457 -0.3933 0.0823 -0.9221
-23.0149 11.0346 -2.9306 -0.4173 -0.8779 0.0184
-24.1102 1.0207 -17.9725 0.4733 -0.8445 0.2688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_F_000             3200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    6.265
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.409
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model 
plus an empirical absorption correction using spherical harmonics, 
implemented in the SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
;
_oxdiff_exptl_absorpt_empirical_full_min 0.823
_oxdiff_exptl_absorpt_empirical_full_max 1.302
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
Data collection and full structure determination
done by Prof. Anthony Linden: anthony.linden@chem.uzh.ch

Solvent used: toluene
Cooling Device: Oxford Cryosystems Cryostream 800
Crystal mount: on a glass fibre
Frames collected: 1124
Seconds exposure per frame: 14.0
Degrees rotation per frame: 0.5
Crystal-detector distance (mm): 40.0
Client: Helene Beucher
Sample code: BEU-BP-27.2  (NV2006)
;

_diffrn_ambient_temperature      160(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle κ-geometry diffractometer'
_diffrn_measurement_device_type  
'Rigaku Oxford Diffraction XtaLAB Synergy, dual radiation diffractometer'
_diffrn_detector                 'hybrid pixel area detector'
_diffrn_detector_type            
'Pilatus 200K hybrid pixel area detector on \k goniostat'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            47339
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.150
_diffrn_reflns_theta_max         32.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9568
_reflns_number_gt                8588
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro, Version 1.171.40.82a (Rigaku Oxford Diffraction, 2020)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.40.82a (Rigaku Oxford Diffraction, 2020)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.40.82a (Rigaku Oxford Diffraction, 2020)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2018 and PLATON (Spek, 2015)'

_refine_special_details          
;
?
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0138P)²+7.2001P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9568
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0168
_refine_ls_wR_factor_ref         0.0373
_refine_ls_wR_factor_gt          0.0364
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.258
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.079

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 0.37583(2) 0.43926(2) 0.43816(2) 0.01729(2) Uani 1 1 d . . . . .
I1 I 0.36499(2) 0.18824(2) 0.45695(2) 0.03097(3) Uani 1 1 d . . . . .
Cl1 Cl 0.23756(2) 0.50101(5) 0.71285(3) 0.03011(9) Uani 1 1 d . . . . .
P1 P 0.38448(2) 0.66413(4) 0.42784(2) 0.01371(7) Uani 1 1 d . . . . .
C1 C 0.33600(5) 0.75568(17) 0.43917(9) 0.0180(3) Uani 1 1 d . . . . .
H11 H 0.345510 0.826321 0.476772 0.022 Uiso 1 1 calc R U . . .
H12 H 0.321048 0.800209 0.392576 0.022 Uiso 1 1 calc R U . . .
C2 C 0.30462(5) 0.66263(17) 0.46141(9) 0.0189(3) Uani 1 1 d . . . . .
C3 C 0.27946(5) 0.56951(19) 0.41067(9) 0.0249(4) Uani 1 1 d . . . . .
H3 H 0.281862 0.570260 0.362019 0.030 Uiso 1 1 calc R U . . .
C4 C 0.25175(6) 0.4782(2) 0.42857(10) 0.0293(4) Uani 1 1 d . . . . .
H4 H 0.236272 0.417384 0.392239 0.035 Uiso 1 1 calc R U . . .
C5 C 0.24558(6) 0.4718(2) 0.49952(11) 0.0269(4) Uani 1 1 d . . . . .
H5 H 0.226529 0.409206 0.512373 0.032 Uiso 1 1 calc R U . . .
C6 C 0.26919(5) 0.56296(18) 0.54772(9) 0.0222(3) Uani 1 1 d . . . . .
C7 C 0.28049(5) 0.61665(18) 0.62410(9) 0.0211(3) Uani 1 1 d . . . . .
C8 C 0.27459(5) 0.61159(18) 0.69209(10) 0.0227(3) Uani 1 1 d . . . . .
C9 C 0.29962(6) 0.69806(19) 0.74601(10) 0.0264(4) Uani 1 1 d . . . . .
H9 H 0.296401 0.695641 0.794143 0.032 Uiso 1 1 calc R U . . .
C10 C 0.32867(7) 0.78590(19) 0.72940(10) 0.0284(4) Uani 1 1 d . . . . .
H10 H 0.345461 0.842196 0.766891 0.034 Uiso 1 1 calc R U . . .
C11 C 0.33447(6) 0.79551(18) 0.65815(10) 0.0256(4) Uani 1 1 d . . . . .
H111 H 0.354001 0.858101 0.646630 0.031 Uiso 1 1 calc R U . . .
C12 C 0.31026(6) 0.70926(17) 0.60728(9) 0.0210(3) Uani 1 1 d . . . . .
C13 C 0.29837(5) 0.65591(17) 0.52980(9) 0.0194(3) Uani 1 1 d . . . . .
C14 C 0.42983(5) 0.72152(15) 0.50654(8) 0.0146(3) Uani 1 1 d . . . . .
C15 C 0.41569(5) 0.67847(19) 0.57459(9) 0.0234(3) Uani 1 1 d . . . . .
H151 H 0.388028 0.723276 0.574124 0.028 Uiso 1 1 calc R U . . .
H152 H 0.410847 0.580153 0.573382 0.028 Uiso 1 1 calc R U . . .
C16 C 0.45057(6) 0.7162(2) 0.64467(9) 0.0285(4) Uani 1 1 d . . . . .
H16 H 0.440654 0.688940 0.688046 0.034 Uiso 1 1 calc R U . . .
C17 C 0.49255(6) 0.6423(2) 0.64614(10) 0.0288(4) Uani 1 1 d . . . . .
H171 H 0.487589 0.544093 0.645161 0.035 Uiso 1 1 calc R U . . .
H172 H 0.515197 0.664668 0.691558 0.035 Uiso 1 1 calc R U . . .
C18 C 0.50754(6) 0.68434(18) 0.57976(10) 0.0245(3) Uani 1 1 d . . . . .
H18 H 0.535073 0.636187 0.580603 0.029 Uiso 1 1 calc R U . . .
C19 C 0.47251(5) 0.64837(18) 0.50906(9) 0.0216(3) Uani 1 1 d . . . . .
H191 H 0.482544 0.674620 0.466211 0.026 Uiso 1 1 calc R U . . .
H192 H 0.467572 0.550084 0.506924 0.026 Uiso 1 1 calc R U . . .
C20 C 0.43857(6) 0.87356(17) 0.50985(10) 0.0259(4) Uani 1 1 d . . . . .
H201 H 0.448450 0.901228 0.467078 0.031 Uiso 1 1 calc R U . . .
H202 H 0.411419 0.922610 0.508126 0.031 Uiso 1 1 calc R U . . .
C21 C 0.47340(6) 0.90947(18) 0.58045(10) 0.0284(4) Uani 1 1 d . . . . .
H21 H 0.478593 1.008645 0.582070 0.034 Uiso 1 1 calc R U . . .
C22 C 0.51563(6) 0.8361(2) 0.58225(10) 0.0287(4) Uani 1 1 d . . . . .
H221 H 0.538278 0.859810 0.627419 0.034 Uiso 1 1 calc R U . . .
H222 H 0.525924 0.863675 0.539872 0.034 Uiso 1 1 calc R U . . .
C23 C 0.45793(6) 0.8676(2) 0.64657(10) 0.0330(4) Uani 1 1 d . . . . .
H231 H 0.479987 0.892715 0.692190 0.040 Uiso 1 1 calc R U . . .
H232 H 0.430574 0.914884 0.645555 0.040 Uiso 1 1 calc R U . . .
C24 C 0.38920(5) 0.70938(15) 0.33507(8) 0.0160(3) Uani 1 1 d . . . . .
C25 C 0.39648(6) 0.85979(17) 0.32398(9) 0.0205(3) Uani 1 1 d . . . . .
H251 H 0.372655 0.912795 0.334203 0.025 Uiso 1 1 calc R U . . .
H252 H 0.424134 0.889040 0.358328 0.025 Uiso 1 1 calc R U . . .
C26 C 0.39794(6) 0.88479(18) 0.24498(9) 0.0237(3) Uani 1 1 d . . . . .
H26 H 0.402685 0.982707 0.238212 0.028 Uiso 1 1 calc R U . . .
C27 C 0.43523(6) 0.8047(2) 0.22993(11) 0.0347(5) Uani 1 1 d . . . . .
H271 H 0.463044 0.832570 0.264317 0.042 Uiso 1 1 calc R U . . .
H272 H 0.436870 0.822673 0.179599 0.042 Uiso 1 1 calc R U . . .
C28 C 0.42772(7) 0.6544(2) 0.23916(11) 0.0371(5) Uani 1 1 d . . . . .
H28 H 0.452105 0.602021 0.229100 0.045 Uiso 1 1 calc R U . . .
C29 C 0.42632(7) 0.6279(2) 0.31832(10) 0.0309(4) Uani 1 1 d . . . . .
H291 H 0.454343 0.654122 0.352643 0.037 Uiso 1 1 calc R U . . .
H292 H 0.421738 0.530910 0.324973 0.037 Uiso 1 1 calc R U . . .
C30 C 0.34616(6) 0.66539(18) 0.27980(9) 0.0235(3) Uani 1 1 d . . . . .
H301 H 0.341181 0.568499 0.286088 0.028 Uiso 1 1 calc R U . . .
H302 H 0.321639 0.715980 0.289228 0.028 Uiso 1 1 calc R U . . .
C31 C 0.34816(7) 0.69188(19) 0.20117(9) 0.0284(4) Uani 1 1 d . . . . .
H31 H 0.320121 0.663724 0.166288 0.034 Uiso 1 1 calc R U . . .
C32 C 0.38507(8) 0.6114(2) 0.18579(11) 0.0389(5) Uani 1 1 d . . . . .
H321 H 0.386185 0.627579 0.135022 0.047 Uiso 1 1 calc R U . . .
H322 H 0.380225 0.514254 0.191469 0.047 Uiso 1 1 calc R U . . .
C33 C 0.35520(6) 0.84132(19) 0.19146(9) 0.0252(4) Uani 1 1 d . . . . .
H331 H 0.330884 0.893298 0.200668 0.030 Uiso 1 1 calc R U . . .
H332 H 0.356120 0.859223 0.140749 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2702(4) . ?
Au1 I1 2.56077(13) . ?
Cl1 C8 1.7409(18) . ?
P1 C1 1.8635(16) . ?
P1 C24 1.8681(15) . ?
P1 C14 1.8684(16) . ?
C1 C2 1.510(2) . ?
C1 H11 0.9900 . ?
C1 H12 0.9900 . ?
C2 C13 1.372(2) . ?
C2 C3 1.420(2) . ?
C3 C4 1.377(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.362(3) . ?
C5 H5 0.9500 . ?
C6 C13 1.422(2) . ?
C6 C7 1.498(2) . ?
C7 C8 1.359(2) . ?
C7 C12 1.424(2) . ?
C8 C9 1.410(3) . ?
C9 C10 1.375(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.422(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(3) . ?
C11 H111 0.9500 . ?
C12 C13 1.515(2) . ?
C14 C20 1.537(2) . ?
C14 C19 1.538(2) . ?
C14 C15 1.545(2) . ?
C15 C16 1.534(2) . ?
C15 H151 0.9900 . ?
C15 H152 0.9900 . ?
C16 C23 1.524(3) . ?
C16 C17 1.526(3) . ?
C16 H16 1.0000 . ?
C17 C18 1.528(3) . ?
C17 H171 0.9900 . ?
C17 H172 0.9900 . ?
C18 C22 1.531(3) . ?
C18 C19 1.540(2) . ?
C18 H18 1.0000 . ?
C19 H191 0.9900 . ?
C19 H192 0.9900 . ?
C20 C21 1.536(2) . ?
C20 H201 0.9900 . ?
C20 H202 0.9900 . ?
C21 C22 1.530(3) . ?
C21 C23 1.531(3) . ?
C21 H21 1.0000 . ?
C22 H221 0.9900 . ?
C22 H222 0.9900 . ?
C23 H231 0.9900 . ?
C23 H232 0.9900 . ?
C24 C25 1.538(2) . ?
C24 C29 1.543(2) . ?
C24 C30 1.551(2) . ?
C25 C26 1.538(2) . ?
C25 H251 0.9900 . ?
C25 H252 0.9900 . ?
C26 C27 1.527(3) . ?
C26 C33 1.529(3) . ?
C26 H26 1.0000 . ?
C27 C28 1.533(3) . ?
C27 H271 0.9900 . ?
C27 H272 0.9900 . ?
C28 C32 1.524(3) . ?
C28 C29 1.542(3) . ?
C28 H28 1.0000 . ?
C29 H291 0.9900 . ?
C29 H292 0.9900 . ?
C30 C31 1.538(2) . ?
C30 H301 0.9900 . ?
C30 H302 0.9900 . ?
C31 C32 1.521(3) . ?
C31 C33 1.523(3) . ?
C31 H31 1.0000 . ?
C32 H321 0.9900 . ?
C32 H322 0.9900 . ?
C33 H331 0.9900 . ?
C33 H332 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 I1 176.610(11) . . ?
C1 P1 C24 106.08(7) . . ?
C1 P1 C14 104.34(7) . . ?
C24 P1 C14 115.98(7) . . ?
C1 P1 Au1 110.28(5) . . ?
C24 P1 Au1 111.27(5) . . ?
C14 P1 Au1 108.58(5) . . ?
C2 C1 P1 111.87(11) . . ?
C2 C1 H11 109.2 . . ?
P1 C1 H11 109.2 . . ?
C2 C1 H12 109.2 . . ?
P1 C1 H12 109.2 . . ?
H11 C1 H12 107.9 . . ?
C13 C2 C3 114.26(15) . . ?
C13 C2 C1 125.25(15) . . ?
C3 C2 C1 120.47(15) . . ?
C4 C3 C2 123.16(16) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 C5 122.14(17) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 114.53(17) . . ?
C6 C5 H5 122.7 . . ?
C4 C5 H5 122.7 . . ?
C5 C6 C13 123.50(16) . . ?
C5 C6 C7 146.46(17) . . ?
C13 C6 C7 90.03(14) . . ?
C8 C7 C12 120.94(16) . . ?
C8 C7 C6 148.39(17) . . ?
C12 C7 C6 90.66(13) . . ?
C7 C8 C9 118.11(16) . . ?
C7 C8 Cl1 121.36(14) . . ?
C9 C8 Cl1 120.52(13) . . ?
C10 C9 C8 120.44(16) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 122.37(18) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C10 115.92(17) . . ?
C12 C11 H111 122.0 . . ?
C10 C11 H111 122.0 . . ?
C11 C12 C7 122.18(16) . . ?
C11 C12 C13 148.58(16) . . ?
C7 C12 C13 89.23(14) . . ?
C2 C13 C6 122.39(16) . . ?
C2 C13 C12 147.54(16) . . ?
C6 C13 C12 90.07(13) . . ?
C20 C14 C19 108.33(14) . . ?
C20 C14 C15 109.30(14) . . ?
C19 C14 C15 107.74(13) . . ?
C20 C14 P1 115.26(10) . . ?
C19 C14 P1 111.71(11) . . ?
C15 C14 P1 104.21(10) . . ?
C16 C15 C14 110.50(14) . . ?
C16 C15 H151 109.6 . . ?
C14 C15 H151 109.6 . . ?
C16 C15 H152 109.6 . . ?
C14 C15 H152 109.6 . . ?
H151 C15 H152 108.1 . . ?
C23 C16 C17 110.25(16) . . ?
C23 C16 C15 109.51(15) . . ?
C17 C16 C15 109.05(16) . . ?
C23 C16 H16 109.3 . . ?
C17 C16 H16 109.3 . . ?
C15 C16 H16 109.3 . . ?
C16 C17 C18 109.14(14) . . ?
C16 C17 H171 109.9 . . ?
C18 C17 H171 109.9 . . ?
C16 C17 H172 109.9 . . ?
C18 C17 H172 109.9 . . ?
H171 C17 H172 108.3 . . ?
C17 C18 C22 109.46(15) . . ?
C17 C18 C19 109.90(15) . . ?
C22 C18 C19 109.44(15) . . ?
C17 C18 H18 109.3 . . ?
C22 C18 H18 109.3 . . ?
C19 C18 H18 109.3 . . ?
C14 C19 C18 110.25(13) . . ?
C14 C19 H191 109.6 . . ?
C18 C19 H191 109.6 . . ?
C14 C19 H192 109.6 . . ?
C18 C19 H192 109.6 . . ?
H191 C19 H192 108.1 . . ?
C21 C20 C14 110.21(14) . . ?
C21 C20 H201 109.6 . . ?
C14 C20 H201 109.6 . . ?
C21 C20 H202 109.6 . . ?
C14 C20 H202 109.6 . . ?
H201 C20 H202 108.1 . . ?
C22 C21 C23 109.58(16) . . ?
C22 C21 C20 109.57(15) . . ?
C23 C21 C20 109.57(16) . . ?
C22 C21 H21 109.4 . . ?
C23 C21 H21 109.4 . . ?
C20 C21 H21 109.4 . . ?
C21 C22 C18 109.21(15) . . ?
C21 C22 H221 109.8 . . ?
C18 C22 H221 109.8 . . ?
C21 C22 H222 109.8 . . ?
C18 C22 H222 109.8 . . ?
H221 C22 H222 108.3 . . ?
C16 C23 C21 109.39(15) . . ?
C16 C23 H231 109.8 . . ?
C21 C23 H231 109.8 . . ?
C16 C23 H232 109.8 . . ?
C21 C23 H232 109.8 . . ?
H231 C23 H232 108.2 . . ?
C25 C24 C29 109.17(14) . . ?
C25 C24 C30 108.76(13) . . ?
C29 C24 C30 107.69(14) . . ?
C25 C24 P1 114.76(11) . . ?
C29 C24 P1 109.57(11) . . ?
C30 C24 P1 106.65(11) . . ?
C26 C25 C24 109.76(14) . . ?
C26 C25 H251 109.7 . . ?
C24 C25 H251 109.7 . . ?
C26 C25 H252 109.7 . . ?
C24 C25 H252 109.7 . . ?
H251 C25 H252 108.2 . . ?
C27 C26 C33 109.35(16) . . ?
C27 C26 C25 109.49(15) . . ?
C33 C26 C25 110.17(14) . . ?
C27 C26 H26 109.3 . . ?
C33 C26 H26 109.3 . . ?
C25 C26 H26 109.3 . . ?
C26 C27 C28 109.42(15) . . ?
C26 C27 H271 109.8 . . ?
C28 C27 H271 109.8 . . ?
C26 C27 H272 109.8 . . ?
C28 C27 H272 109.8 . . ?
H271 C27 H272 108.2 . . ?
C32 C28 C27 109.73(17) . . ?
C32 C28 C29 110.05(18) . . ?
C27 C28 C29 109.02(18) . . ?
C32 C28 H28 109.3 . . ?
C27 C28 H28 109.3 . . ?
C29 C28 H28 109.3 . . ?
C28 C29 C24 110.03(14) . . ?
C28 C29 H291 109.7 . . ?
C24 C29 H291 109.7 . . ?
C28 C29 H292 109.7 . . ?
C24 C29 H292 109.7 . . ?
H291 C29 H292 108.2 . . ?
C31 C30 C24 110.23(14) . . ?
C31 C30 H301 109.6 . . ?
C24 C30 H301 109.6 . . ?
C31 C30 H302 109.6 . . ?
C24 C30 H302 109.6 . . ?
H301 C30 H302 108.1 . . ?
C32 C31 C33 109.99(17) . . ?
C32 C31 C30 109.78(16) . . ?
C33 C31 C30 109.41(15) . . ?
C32 C31 H31 109.2 . . ?
C33 C31 H31 109.2 . . ?
C30 C31 H31 109.2 . . ?
C31 C32 C28 109.06(16) . . ?
C31 C32 H321 109.9 . . ?
C28 C32 H321 109.9 . . ?
C31 C32 H322 109.9 . . ?
C28 C32 H322 109.9 . . ?
H321 C32 H322 108.3 . . ?
C31 C33 C26 109.33(14) . . ?
C31 C33 H331 109.8 . . ?
C26 C33 H331 109.8 . . ?
C31 C33 H332 109.8 . . ?
C26 C33 H332 109.8 . . ?
H331 C33 H332 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 P1 C1 C2 127.42(11) . . . . ?
C14 P1 C1 C2 -109.61(12) . . . . ?
Au1 P1 C1 C2 6.82(12) . . . . ?
P1 C1 C2 C13 106.37(17) . . . . ?
P1 C1 C2 C3 -71.72(17) . . . . ?
C13 C2 C3 C4 -1.2(3) . . . . ?
C1 C2 C3 C4 177.05(17) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C13 -1.1(3) . . . . ?
C4 C5 C6 C7 -179.5(2) . . . . ?
C5 C6 C7 C8 -1.4(5) . . . . ?
C13 C6 C7 C8 180.0(3) . . . . ?
C5 C6 C7 C12 178.0(3) . . . . ?
C13 C6 C7 C12 -0.68(13) . . . . ?
C12 C7 C8 C9 -1.7(3) . . . . ?
C6 C7 C8 C9 177.6(2) . . . . ?
C12 C7 C8 Cl1 178.79(13) . . . . ?
C6 C7 C8 Cl1 -1.9(4) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
Cl1 C8 C9 C10 -179.62(15) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C9 C10 C11 C12 -1.8(3) . . . . ?
C10 C11 C12 C7 0.9(3) . . . . ?
C10 C11 C12 C13 -178.0(2) . . . . ?
C8 C7 C12 C11 0.8(3) . . . . ?
C6 C7 C12 C11 -178.83(17) . . . . ?
C8 C7 C12 C13 -179.75(16) . . . . ?
C6 C7 C12 C13 0.64(13) . . . . ?
C3 C2 C13 C6 0.1(2) . . . . ?
C1 C2 C13 C6 -178.05(15) . . . . ?
C3 C2 C13 C12 179.3(2) . . . . ?
C1 C2 C13 C12 1.1(4) . . . . ?
C5 C6 C13 C2 1.1(3) . . . . ?
C7 C6 C13 C2 -179.82(16) . . . . ?
C5 C6 C13 C12 -178.49(17) . . . . ?
C7 C6 C13 C12 0.64(13) . . . . ?
C11 C12 C13 C2 -0.8(5) . . . . ?
C7 C12 C13 C2 -179.9(3) . . . . ?
C11 C12 C13 C6 178.5(3) . . . . ?
C7 C12 C13 C6 -0.67(13) . . . . ?
C1 P1 C14 C20 -59.58(14) . . . . ?
C24 P1 C14 C20 56.69(14) . . . . ?
Au1 P1 C14 C20 -177.18(11) . . . . ?
C1 P1 C14 C19 176.22(11) . . . . ?
C24 P1 C14 C19 -67.51(13) . . . . ?
Au1 P1 C14 C19 58.62(12) . . . . ?
C1 P1 C14 C15 60.18(12) . . . . ?
C24 P1 C14 C15 176.45(10) . . . . ?
Au1 P1 C14 C15 -57.42(11) . . . . ?
C20 C14 C15 C16 -57.60(18) . . . . ?
C19 C14 C15 C16 59.90(18) . . . . ?
P1 C14 C15 C16 178.68(13) . . . . ?
C14 C15 C16 C23 59.34(19) . . . . ?
C14 C15 C16 C17 -61.4(2) . . . . ?
C23 C16 C17 C18 -59.80(19) . . . . ?
C15 C16 C17 C18 60.5(2) . . . . ?
C16 C17 C18 C22 60.16(19) . . . . ?
C16 C17 C18 C19 -60.1(2) . . . . ?
C20 C14 C19 C18 59.33(18) . . . . ?
C15 C14 C19 C18 -58.80(18) . . . . ?
P1 C14 C19 C18 -172.67(12) . . . . ?
C17 C18 C19 C14 60.04(19) . . . . ?
C22 C18 C19 C14 -60.20(19) . . . . ?
C19 C14 C20 C21 -59.46(19) . . . . ?
C15 C14 C20 C21 57.66(19) . . . . ?
P1 C14 C20 C21 174.58(13) . . . . ?
C14 C20 C21 C22 60.5(2) . . . . ?
C14 C20 C21 C23 -59.7(2) . . . . ?
C23 C21 C22 C18 60.12(19) . . . . ?
C20 C21 C22 C18 -60.1(2) . . . . ?
C17 C18 C22 C21 -60.61(19) . . . . ?
C19 C18 C22 C21 59.89(19) . . . . ?
C17 C16 C23 C21 59.40(19) . . . . ?
C15 C16 C23 C21 -60.59(19) . . . . ?
C22 C21 C23 C16 -59.39(19) . . . . ?
C20 C21 C23 C16 60.86(19) . . . . ?
C1 P1 C24 C25 61.72(13) . . . . ?
C14 P1 C24 C25 -53.56(13) . . . . ?
Au1 P1 C24 C25 -178.32(10) . . . . ?
C1 P1 C24 C29 -175.06(13) . . . . ?
C14 P1 C24 C29 69.65(14) . . . . ?
Au1 P1 C24 C29 -55.11(13) . . . . ?
C1 P1 C24 C30 -58.78(12) . . . . ?
C14 P1 C24 C30 -174.07(10) . . . . ?
Au1 P1 C24 C30 61.17(11) . . . . ?
C29 C24 C25 C26 58.88(18) . . . . ?
C30 C24 C25 C26 -58.37(17) . . . . ?
P1 C24 C25 C26 -177.70(11) . . . . ?
C24 C25 C26 C27 -60.34(19) . . . . ?
C24 C25 C26 C33 59.95(18) . . . . ?
C33 C26 C27 C28 -59.62(19) . . . . ?
C25 C26 C27 C28 61.2(2) . . . . ?
C26 C27 C28 C32 59.9(2) . . . . ?
C26 C27 C28 C29 -60.7(2) . . . . ?
C32 C28 C29 C24 -60.6(2) . . . . ?
C27 C28 C29 C24 59.8(2) . . . . ?
C25 C24 C29 C28 -58.9(2) . . . . ?
C30 C24 C29 C28 59.0(2) . . . . ?
P1 C24 C29 C28 174.66(15) . . . . ?
C25 C24 C30 C31 58.84(18) . . . . ?
C29 C24 C30 C31 -59.35(18) . . . . ?
P1 C24 C30 C31 -176.88(12) . . . . ?
C24 C30 C31 C32 60.8(2) . . . . ?
C24 C30 C31 C33 -60.0(2) . . . . ?
C33 C31 C32 C28 60.3(2) . . . . ?
C30 C31 C32 C28 -60.2(2) . . . . ?
C27 C28 C32 C31 -59.8(2) . . . . ?
C29 C28 C32 C31 60.1(2) . . . . ?
C32 C31 C33 C26 -60.43(19) . . . . ?
C30 C31 C33 C26 60.2(2) . . . . ?
C27 C26 C33 C31 59.86(18) . . . . ?
C25 C26 C33 C31 -60.52(19) . . . . ?




#   End of CIF   ============================================================
####################################################################### 
# 
# 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_NV1826
_database_code_depnum_ccdc_archive 'CCDC 2065065'
loop_
_audit_author_name
_audit_author_address
'Anthony Linden'
;UZH
Switzerland
;
_audit_update_record             
;
2021-02-25 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H40 Au Cl2 P'
_chemical_formula_sum            'C34 H40 Au Cl2 P'
_chemical_formula_weight         747.49

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.9836(5)
_cell_length_b                   18.8065(4)
_cell_length_c                   10.73917(19)
_cell_angle_alpha                90
_cell_angle_beta                 104.561(2)
_cell_angle_gamma                90
_cell_volume                     2928.98(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    8373
_cell_measurement_theta_min      3.0000
_cell_measurement_theta_max      27.6470

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 1 0 0.0090
5 -1 0 0.0146
-3 1 5 0.0725
2 -5 -2 0.0722
-1 5 -4 0.0819
-2 5 1 0.0590
5 2 0 0.0230
0 -1 0 0.0782
-1 0 0 0.0104
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.0047 1.0225 0.0147 -0.1245 -0.0251 0.2124
5.0047 -1.0225 -0.0147 0.1245 0.0251 -0.2124
-2.9822 0.9784 5.0039 -0.1792 0.2863 0.0058
1.9841 -4.9950 -2.0139 0.2333 -0.0452 0.0248
-1.0064 5.0325 -3.9816 -0.1047 -0.3214 0.0694
-1.9880 5.0020 1.0151 -0.2149 -0.0163 -0.0015
5.0112 1.9775 -0.0080 0.0288 -0.0190 -0.2537
-0.0022 -1.0000 -0.0022 0.0319 0.0147 0.0138
-1.0014 0.0045 0.0025 -0.0185 -0.0021 0.0452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    5.283
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model 
plus an empirical absorption correction using spherical harmonics, 
implemented in the SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_oxdiff_exptl_absorpt_empirical_full_min 0.777
_oxdiff_exptl_absorpt_empirical_full_max 1.267
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
Data collection and full structure determination
done by Prof. Anthony Linden: anthony.linden@chem.uzh.ch

Solvent used: dichloromethane / hexane
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 964
Seconds exposure per frame: 35.0
Degrees rotation per frame: 0.5
Crystal-detector distance (mm): 55.0
Client: Helene Beucher
Sample code: BEU-BJ-35  (NV1826)
;

_diffrn_ambient_temperature      160(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle κ-geometry diffractometer'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Atlas CCD area detector on \k goniostat'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            28711
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.809
_diffrn_reflns_theta_max         27.904
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6423
_reflns_number_gt                4984
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2018 and PLATON (Spek, 2015)'

_refine_special_details          
;
Five reflections, whose intensities were considered to be extreme outliers 
because of overlap with intensities from another crystal domain, were 
omitted from the final refinement.  This results from the imperfect nature 
of the chosen crystal, which was the best that could be seen in the 
supplied batch.  No twin relationship between the lattices could be found.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+9.7693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6418
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.0897
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.464
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.149

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 0.59577(2) 0.36794(2) -0.02833(2) 0.02411(8) Uani 1 1 d . . . . .
Cl1 Cl 0.55503(11) 0.37525(8) -0.24812(12) 0.0302(3) Uani 1 1 d . . . . .
Cl2 Cl 1.07016(13) 0.11601(10) 0.76631(18) 0.0521(5) Uani 1 1 d . . . . .
P1 P 0.62895(10) 0.36931(8) 0.18811(12) 0.0208(3) Uani 1 1 d . . . . .
C1 C 0.6946(4) 0.2924(3) 0.2699(5) 0.0273(13) Uani 1 1 d . . . . .
H11 H 0.738318 0.309628 0.349294 0.033 Uiso 1 1 calc R U . . .
H12 H 0.650898 0.259740 0.296420 0.033 Uiso 1 1 calc R U . . .
C2 C 0.7484(5) 0.2502(3) 0.1932(6) 0.0337(15) Uani 1 1 d . . . . .
H21 H 0.794392 0.281638 0.169295 0.040 Uiso 1 1 calc R U . . .
H22 H 0.705699 0.233054 0.112900 0.040 Uiso 1 1 calc R U . . .
C3 C 0.7975(4) 0.1870(3) 0.2685(6) 0.0319(14) Uani 1 1 d . . . . .
C4 C 0.8608(4) 0.1916(3) 0.3841(6) 0.0293(14) Uani 1 1 d . . . . .
C5 C 0.9122(4) 0.2404(3) 0.4901(6) 0.0315(14) Uani 1 1 d . . . . .
C6 C 0.9268(4) 0.3073(3) 0.5376(6) 0.0352(15) Uani 1 1 d . . . . .
H6 H 0.897144 0.347287 0.491014 0.042 Uiso 1 1 calc R U . . .
C7 C 0.9887(5) 0.3143(4) 0.6604(6) 0.0418(17) Uani 1 1 d . . . . .
H7 H 1.001200 0.360415 0.696849 0.050 Uiso 1 1 calc R U . . .
C8 C 1.0313(5) 0.2566(4) 0.7286(6) 0.0399(16) Uani 1 1 d . . . . .
H8 H 1.070949 0.263346 0.811907 0.048 Uiso 1 1 calc R U . . .
C9 C 1.0170(4) 0.1875(4) 0.6769(6) 0.0371(15) Uani 1 1 d . . . . .
C10 C 0.9566(4) 0.1804(3) 0.5588(6) 0.0313(14) Uani 1 1 d . . . . .
C11 C 0.9056(4) 0.1319(3) 0.4516(6) 0.0312(14) Uani 1 1 d . . . . .
C12 C 0.8906(4) 0.0647(3) 0.4059(6) 0.0357(15) Uani 1 1 d . . . . .
H121 H 0.921538 0.024785 0.451188 0.043 Uiso 1 1 calc R U . . .
C13 C 0.8260(4) 0.0584(3) 0.2872(6) 0.0355(15) Uani 1 1 d . . . . .
H13 H 0.812825 0.012600 0.249891 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7809(5) 0.1168(3) 0.2223(6) 0.0351(15) Uani 1 1 d . . . . .
H14 H 0.736564 0.109248 0.142954 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7019(4) 0.4495(3) 0.2422(5) 0.0222(12) Uani 1 1 d . . . . .
C16 C 0.7170(4) 0.4664(3) 0.3856(5) 0.0272(13) Uani 1 1 d . . . . .
H161 H 0.744135 0.424639 0.437576 0.033 Uiso 1 1 calc R U . . .
H162 H 0.657115 0.477264 0.404664 0.033 Uiso 1 1 calc R U . . .
C17 C 0.7820(5) 0.5305(3) 0.4211(5) 0.0344(15) Uani 1 1 d . . . . .
H17 H 0.791649 0.540887 0.514933 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8743(4) 0.5156(3) 0.3937(6) 0.0348(15) Uani 1 1 d . . . . .
H181 H 0.903885 0.474388 0.445251 0.042 Uiso 1 1 calc R U . . .
H182 H 0.915249 0.557339 0.417599 0.042 Uiso 1 1 calc R U . . .
C19 C 0.8591(4) 0.4995(3) 0.2488(6) 0.0324(14) Uani 1 1 d . . . . .
H19 H 0.919783 0.489284 0.229491 0.039 Uiso 1 1 calc R U . . .
C20 C 0.7964(4) 0.4351(3) 0.2141(6) 0.0290(13) Uani 1 1 d . . . . .
H201 H 0.825634 0.393444 0.264495 0.035 Uiso 1 1 calc R U . . .
H202 H 0.787416 0.423938 0.121649 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6592(4) 0.5154(3) 0.1631(5) 0.0265(13) Uani 1 1 d . . . . .
H211 H 0.649498 0.505274 0.070215 0.032 Uiso 1 1 calc R U . . .
H212 H 0.598472 0.526022 0.179641 0.032 Uiso 1 1 calc R U . . .
C22 C 0.7226(4) 0.5797(3) 0.1996(5) 0.0296(14) Uani 1 1 d . . . . .
H221 H 0.693677 0.621882 0.148352 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7372(5) 0.5955(3) 0.3435(6) 0.0366(15) Uani 1 1 d . . . . .
H231 H 0.777547 0.637601 0.367516 0.044 Uiso 1 1 calc R U . . .
H232 H 0.677276 0.605924 0.362708 0.044 Uiso 1 1 calc R U . . .
C24 C 0.8143(4) 0.5641(3) 0.1709(6) 0.0344(15) Uani 1 1 d . . . . .
H241 H 0.855338 0.605873 0.193330 0.041 Uiso 1 1 calc R U . . .
H242 H 0.805032 0.554420 0.077871 0.041 Uiso 1 1 calc R U . . .
C25 C 0.5196(4) 0.3660(3) 0.2401(5) 0.0226(12) Uani 1 1 d . . . . .
C26 C 0.5323(4) 0.3502(4) 0.3846(5) 0.0318(14) Uani 1 1 d . . . . .
H261 H 0.566385 0.304989 0.407279 0.038 Uiso 1 1 calc R U . . .
H262 H 0.568535 0.388695 0.436714 0.038 Uiso 1 1 calc R U . . .
C27 C 0.4368(4) 0.3446(4) 0.4139(5) 0.0340(15) Uani 1 1 d . . . . .
H27 H 0.445437 0.335200 0.507852 0.041 Uiso 1 1 calc R U . . .
C28 C 0.3836(5) 0.2839(4) 0.3381(5) 0.0353(15) Uani 1 1 d . . . . .
H281 H 0.323368 0.278694 0.359311 0.042 Uiso 1 1 calc R U . . .
H282 H 0.418395 0.238989 0.360659 0.042 Uiso 1 1 calc R U . . .
C29 C 0.3686(4) 0.2989(3) 0.1941(6) 0.0315(14) Uani 1 1 d . . . . .
H29 H 0.332951 0.258970 0.143500 0.038 Uiso 1 1 calc R U . . .
C30 C 0.4619(4) 0.3054(3) 0.1625(5) 0.0295(14) Uani 1 1 d . . . . .
H301 H 0.452391 0.314768 0.069349 0.035 Uiso 1 1 calc R U . . .
H302 H 0.495834 0.259955 0.182575 0.035 Uiso 1 1 calc R U . . .
C31 C 0.4659(4) 0.4357(3) 0.2069(6) 0.0329(15) Uani 1 1 d . . . . .
H311 H 0.501058 0.475172 0.257513 0.039 Uiso 1 1 calc R U . . .
H312 H 0.457385 0.446582 0.114457 0.039 Uiso 1 1 calc R U . . .
C32 C 0.3720(5) 0.4291(4) 0.2370(6) 0.0398(16) Uani 1 1 d . . . . .
H32 H 0.337538 0.474817 0.215035 0.048 Uiso 1 1 calc R U . . .
C33 C 0.3855(5) 0.4141(4) 0.3796(7) 0.0447(18) Uani 1 1 d . . . . .
H331 H 0.420993 0.453265 0.430759 0.054 Uiso 1 1 calc R U . . .
H332 H 0.324785 0.411229 0.400201 0.054 Uiso 1 1 calc R U . . .
C34 C 0.3151(4) 0.3683(4) 0.1592(6) 0.0433(18) Uani 1 1 d . . . . .
H341 H 0.254461 0.364752 0.179669 0.052 Uiso 1 1 calc R U . . .
H342 H 0.304590 0.377716 0.065892 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2516(13) . ?
Au1 Cl1 2.2888(13) . ?
Cl2 C9 1.727(7) . ?
P1 C1 1.843(6) . ?
P1 C25 1.860(6) . ?
P1 C15 1.867(6) . ?
C1 C2 1.514(8) . ?
C1 H11 0.9900 . ?
C1 H12 0.9900 . ?
C2 C3 1.519(8) . ?
C2 H21 0.9900 . ?
C2 H22 0.9900 . ?
C3 C4 1.363(8) . ?
C3 C14 1.411(9) . ?
C4 C11 1.412(8) . ?
C4 C5 1.513(8) . ?
C5 C6 1.355(9) . ?
C5 C10 1.418(8) . ?
C6 C7 1.415(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.367(9) . ?
C10 C11 1.517(9) . ?
C11 C12 1.353(8) . ?
C12 C13 1.398(9) . ?
C12 H121 0.9500 . ?
C13 C14 1.382(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.533(7) . ?
C15 C20 1.544(8) . ?
C15 C21 1.547(7) . ?
C16 C17 1.537(8) . ?
C16 H161 0.9900 . ?
C16 H162 0.9900 . ?
C17 C18 1.510(9) . ?
C17 C23 1.535(8) . ?
C17 H17 1.0000 . ?
C18 C19 1.546(8) . ?
C18 H181 0.9900 . ?
C18 H182 0.9900 . ?
C19 C20 1.521(8) . ?
C19 C24 1.531(8) . ?
C19 H19 1.0000 . ?
C20 H201 0.9900 . ?
C20 H202 0.9900 . ?
C21 C22 1.526(8) . ?
C21 H211 0.9900 . ?
C21 H212 0.9900 . ?
C22 C24 1.511(8) . ?
C22 C23 1.535(8) . ?
C22 H221 1.0000 . ?
C23 H231 0.9900 . ?
C23 H232 0.9900 . ?
C24 H241 0.9900 . ?
C24 H242 0.9900 . ?
C25 C31 1.533(8) . ?
C25 C30 1.543(8) . ?
C25 C26 1.544(7) . ?
C26 C27 1.544(8) . ?
C26 H261 0.9900 . ?
C26 H262 0.9900 . ?
C27 C28 1.509(9) . ?
C27 C33 1.514(9) . ?
C27 H27 1.0000 . ?
C28 C29 1.532(8) . ?
C28 H281 0.9900 . ?
C28 H282 0.9900 . ?
C29 C30 1.524(8) . ?
C29 C34 1.527(9) . ?
C29 H29 1.0000 . ?
C30 H301 0.9900 . ?
C30 H302 0.9900 . ?
C31 C32 1.526(9) . ?
C31 H311 0.9900 . ?
C31 H312 0.9900 . ?
C32 C33 1.520(9) . ?
C32 C34 1.541(10) . ?
C32 H32 1.0000 . ?
C33 H331 0.9900 . ?
C33 H332 0.9900 . ?
C34 H341 0.9900 . ?
C34 H342 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 175.12(5) . . ?
C1 P1 C25 103.6(3) . . ?
C1 P1 C15 106.6(3) . . ?
C25 P1 C15 115.1(2) . . ?
C1 P1 Au1 115.85(19) . . ?
C25 P1 Au1 109.07(17) . . ?
C15 P1 Au1 106.89(17) . . ?
C2 C1 P1 116.4(4) . . ?
C2 C1 H11 108.2 . . ?
P1 C1 H11 108.2 . . ?
C2 C1 H12 108.2 . . ?
P1 C1 H12 108.2 . . ?
H11 C1 H12 107.3 . . ?
C1 C2 C3 112.0(5) . . ?
C1 C2 H21 109.2 . . ?
C3 C2 H21 109.2 . . ?
C1 C2 H22 109.2 . . ?
C3 C2 H22 109.2 . . ?
H21 C2 H22 107.9 . . ?
C4 C3 C14 113.6(6) . . ?
C4 C3 C2 124.6(6) . . ?
C14 C3 C2 121.7(6) . . ?
C3 C4 C11 123.3(6) . . ?
C3 C4 C5 146.1(6) . . ?
C11 C4 C5 90.6(5) . . ?
C6 C5 C10 122.2(6) . . ?
C6 C5 C4 148.2(6) . . ?
C10 C5 C4 89.6(5) . . ?
C5 C6 C7 116.4(6) . . ?
C5 C6 H6 121.8 . . ?
C7 C6 H6 121.8 . . ?
C8 C7 C6 122.0(6) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 121.0(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 117.2(6) . . ?
C10 C9 Cl2 123.0(5) . . ?
C8 C9 Cl2 119.7(5) . . ?
C9 C10 C5 121.3(6) . . ?
C9 C10 C11 148.5(6) . . ?
C5 C10 C11 90.2(5) . . ?
C12 C11 C4 122.8(6) . . ?
C12 C11 C10 147.5(6) . . ?
C4 C11 C10 89.7(5) . . ?
C11 C12 C13 115.1(6) . . ?
C11 C12 H121 122.5 . . ?
C13 C12 H121 122.5 . . ?
C14 C13 C12 122.1(6) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C3 123.0(6) . . ?
C13 C14 H14 118.5 . . ?
C3 C14 H14 118.5 . . ?
C16 C15 C20 108.8(4) . . ?
C16 C15 C21 108.8(4) . . ?
C20 C15 C21 107.8(5) . . ?
C16 C15 P1 114.0(4) . . ?
C20 C15 P1 106.9(4) . . ?
C21 C15 P1 110.3(4) . . ?
C15 C16 C17 109.7(5) . . ?
C15 C16 H161 109.7 . . ?
C17 C16 H161 109.7 . . ?
C15 C16 H162 109.7 . . ?
C17 C16 H162 109.7 . . ?
H161 C16 H162 108.2 . . ?
C18 C17 C23 109.8(5) . . ?
C18 C17 C16 111.1(5) . . ?
C23 C17 C16 109.1(5) . . ?
C18 C17 H17 109.0 . . ?
C23 C17 H17 109.0 . . ?
C16 C17 H17 109.0 . . ?
C17 C18 C19 108.9(5) . . ?
C17 C18 H181 109.9 . . ?
C19 C18 H181 109.9 . . ?
C17 C18 H182 109.9 . . ?
C19 C18 H182 109.9 . . ?
H181 C18 H182 108.3 . . ?
C20 C19 C24 109.8(5) . . ?
C20 C19 C18 109.2(5) . . ?
C24 C19 C18 109.1(5) . . ?
C20 C19 H19 109.6 . . ?
C24 C19 H19 109.6 . . ?
C18 C19 H19 109.6 . . ?
C19 C20 C15 110.7(5) . . ?
C19 C20 H201 109.5 . . ?
C15 C20 H201 109.5 . . ?
C19 C20 H202 109.5 . . ?
C15 C20 H202 109.5 . . ?
H201 C20 H202 108.1 . . ?
C22 C21 C15 110.4(5) . . ?
C22 C21 H211 109.6 . . ?
C15 C21 H211 109.6 . . ?
C22 C21 H212 109.6 . . ?
C15 C21 H212 109.6 . . ?
H211 C21 H212 108.1 . . ?
C24 C22 C21 109.5(5) . . ?
C24 C22 C23 109.6(5) . . ?
C21 C22 C23 109.5(5) . . ?
C24 C22 H221 109.4 . . ?
C21 C22 H221 109.4 . . ?
C23 C22 H221 109.4 . . ?
C17 C23 C22 109.0(5) . . ?
C17 C23 H231 109.9 . . ?
C22 C23 H231 109.9 . . ?
C17 C23 H232 109.9 . . ?
C22 C23 H232 109.9 . . ?
H231 C23 H232 108.3 . . ?
C22 C24 C19 109.8(5) . . ?
C22 C24 H241 109.7 . . ?
C19 C24 H241 109.7 . . ?
C22 C24 H242 109.7 . . ?
C19 C24 H242 109.7 . . ?
H241 C24 H242 108.2 . . ?
C31 C25 C30 108.4(5) . . ?
C31 C25 C26 108.9(5) . . ?
C30 C25 C26 108.1(5) . . ?
C31 C25 P1 110.7(4) . . ?
C30 C25 P1 106.2(4) . . ?
C26 C25 P1 114.4(4) . . ?
C27 C26 C25 109.4(5) . . ?
C27 C26 H261 109.8 . . ?
C25 C26 H261 109.8 . . ?
C27 C26 H262 109.8 . . ?
C25 C26 H262 109.8 . . ?
H261 C26 H262 108.2 . . ?
C28 C27 C33 110.8(5) . . ?
C28 C27 C26 109.4(5) . . ?
C33 C27 C26 109.4(5) . . ?
C28 C27 H27 109.1 . . ?
C33 C27 H27 109.1 . . ?
C26 C27 H27 109.1 . . ?
C27 C28 C29 109.2(5) . . ?
C27 C28 H281 109.8 . . ?
C29 C28 H281 109.8 . . ?
C27 C28 H282 109.8 . . ?
C29 C28 H282 109.8 . . ?
H281 C28 H282 108.3 . . ?
C30 C29 C34 109.3(5) . . ?
C30 C29 C28 109.2(5) . . ?
C34 C29 C28 109.9(5) . . ?
C30 C29 H29 109.4 . . ?
C34 C29 H29 109.4 . . ?
C28 C29 H29 109.4 . . ?
C29 C30 C25 111.0(5) . . ?
C29 C30 H301 109.4 . . ?
C25 C30 H301 109.4 . . ?
C29 C30 H302 109.4 . . ?
C25 C30 H302 109.4 . . ?
H301 C30 H302 108.0 . . ?
C32 C31 C25 109.8(5) . . ?
C32 C31 H311 109.7 . . ?
C25 C31 H311 109.7 . . ?
C32 C31 H312 109.7 . . ?
C25 C31 H312 109.7 . . ?
H311 C31 H312 108.2 . . ?
C33 C32 C31 109.4(5) . . ?
C33 C32 C34 109.0(5) . . ?
C31 C32 C34 111.0(5) . . ?
C33 C32 H32 109.1 . . ?
C31 C32 H32 109.1 . . ?
C34 C32 H32 109.1 . . ?
C27 C33 C32 109.6(5) . . ?
C27 C33 H331 109.7 . . ?
C32 C33 H331 109.7 . . ?
C27 C33 H332 109.7 . . ?
C32 C33 H332 109.7 . . ?
H331 C33 H332 108.2 . . ?
C29 C34 C32 108.4(5) . . ?
C29 C34 H341 110.0 . . ?
C32 C34 H341 110.0 . . ?
C29 C34 H342 110.0 . . ?
C32 C34 H342 110.0 . . ?
H341 C34 H342 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 P1 C1 C2 140.4(5) . . . . ?
C15 P1 C1 C2 -97.7(5) . . . . ?
Au1 P1 C1 C2 21.0(5) . . . . ?
P1 C1 C2 C3 -178.4(4) . . . . ?
C1 C2 C3 C4 -58.6(8) . . . . ?
C1 C2 C3 C14 121.7(6) . . . . ?
C14 C3 C4 C11 0.1(9) . . . . ?
C2 C3 C4 C11 -179.7(6) . . . . ?
C14 C3 C4 C5 -179.2(8) . . . . ?
C2 C3 C4 C5 1.0(14) . . . . ?
C3 C4 C5 C6 1.9(18) . . . . ?
C11 C4 C5 C6 -177.5(10) . . . . ?
C3 C4 C5 C10 178.8(9) . . . . ?
C11 C4 C5 C10 -0.6(5) . . . . ?
C10 C5 C6 C7 -0.3(9) . . . . ?
C4 C5 C6 C7 175.9(9) . . . . ?
C5 C6 C7 C8 -0.5(10) . . . . ?
C6 C7 C8 C9 1.9(11) . . . . ?
C7 C8 C9 C10 -2.4(10) . . . . ?
C7 C8 C9 Cl2 -179.0(5) . . . . ?
C8 C9 C10 C5 1.6(9) . . . . ?
Cl2 C9 C10 C5 178.0(5) . . . . ?
C8 C9 C10 C11 -176.2(9) . . . . ?
Cl2 C9 C10 C11 0.2(14) . . . . ?
C6 C5 C10 C9 -0.3(10) . . . . ?
C4 C5 C10 C9 -178.3(6) . . . . ?
C6 C5 C10 C11 178.6(6) . . . . ?
C4 C5 C10 C11 0.6(4) . . . . ?
C3 C4 C11 C12 1.0(10) . . . . ?
C5 C4 C11 C12 -179.4(6) . . . . ?
C3 C4 C11 C10 -179.0(6) . . . . ?
C5 C4 C11 C10 0.6(5) . . . . ?
C9 C10 C11 C12 -2.5(18) . . . . ?
C5 C10 C11 C12 179.3(10) . . . . ?
C9 C10 C11 C4 177.6(10) . . . . ?
C5 C10 C11 C4 -0.6(5) . . . . ?
C4 C11 C12 C13 -0.9(9) . . . . ?
C10 C11 C12 C13 179.2(9) . . . . ?
C11 C12 C13 C14 -0.4(9) . . . . ?
C12 C13 C14 C3 1.6(10) . . . . ?
C4 C3 C14 C13 -1.3(9) . . . . ?
C2 C3 C14 C13 178.5(6) . . . . ?
C1 P1 C15 C16 -65.8(4) . . . . ?
C25 P1 C15 C16 48.5(5) . . . . ?
Au1 P1 C15 C16 169.7(4) . . . . ?
C1 P1 C15 C20 54.5(4) . . . . ?
C25 P1 C15 C20 168.7(3) . . . . ?
Au1 P1 C15 C20 -70.0(4) . . . . ?
C1 P1 C15 C21 171.4(4) . . . . ?
C25 P1 C15 C21 -74.3(4) . . . . ?
Au1 P1 C15 C21 47.0(4) . . . . ?
C20 C15 C16 C17 57.6(6) . . . . ?
C21 C15 C16 C17 -59.6(6) . . . . ?
P1 C15 C16 C17 176.8(4) . . . . ?
C15 C16 C17 C18 -59.6(6) . . . . ?
C15 C16 C17 C23 61.5(6) . . . . ?
C23 C17 C18 C19 -60.9(6) . . . . ?
C16 C17 C18 C19 59.8(6) . . . . ?
C17 C18 C19 C20 -59.8(6) . . . . ?
C17 C18 C19 C24 60.2(6) . . . . ?
C24 C19 C20 C15 -59.3(6) . . . . ?
C18 C19 C20 C15 60.3(6) . . . . ?
C16 C15 C20 C19 -59.4(6) . . . . ?
C21 C15 C20 C19 58.4(6) . . . . ?
P1 C15 C20 C19 177.1(4) . . . . ?
C16 C15 C21 C22 58.8(6) . . . . ?
C20 C15 C21 C22 -59.0(6) . . . . ?
P1 C15 C21 C22 -175.4(4) . . . . ?
C15 C21 C22 C24 60.7(6) . . . . ?
C15 C21 C22 C23 -59.5(6) . . . . ?
C18 C17 C23 C22 60.6(7) . . . . ?
C16 C17 C23 C22 -61.3(7) . . . . ?
C24 C22 C23 C17 -59.7(7) . . . . ?
C21 C22 C23 C17 60.4(7) . . . . ?
C21 C22 C24 C19 -60.1(6) . . . . ?
C23 C22 C24 C19 60.0(7) . . . . ?
C20 C19 C24 C22 59.6(7) . . . . ?
C18 C19 C24 C22 -60.0(6) . . . . ?
C1 P1 C25 C31 166.7(4) . . . . ?
C15 P1 C25 C31 50.8(5) . . . . ?
Au1 P1 C25 C31 -69.3(4) . . . . ?
C1 P1 C25 C30 -75.8(4) . . . . ?
C15 P1 C25 C30 168.2(3) . . . . ?
Au1 P1 C25 C30 48.1(4) . . . . ?
C1 P1 C25 C26 43.3(5) . . . . ?
C15 P1 C25 C26 -72.6(5) . . . . ?
Au1 P1 C25 C26 167.3(4) . . . . ?
C31 C25 C26 C27 58.9(6) . . . . ?
C30 C25 C26 C27 -58.7(6) . . . . ?
P1 C25 C26 C27 -176.8(4) . . . . ?
C25 C26 C27 C28 61.7(6) . . . . ?
C25 C26 C27 C33 -59.8(6) . . . . ?
C33 C27 C28 C29 58.7(7) . . . . ?
C26 C27 C28 C29 -61.9(7) . . . . ?
C27 C28 C29 C30 60.6(7) . . . . ?
C27 C28 C29 C34 -59.4(7) . . . . ?
C34 C29 C30 C25 60.8(6) . . . . ?
C28 C29 C30 C25 -59.5(6) . . . . ?
C31 C25 C30 C29 -59.4(6) . . . . ?
C26 C25 C30 C29 58.5(6) . . . . ?
P1 C25 C30 C29 -178.3(4) . . . . ?
C30 C25 C31 C32 57.9(6) . . . . ?
C26 C25 C31 C32 -59.5(6) . . . . ?
P1 C25 C31 C32 174.0(4) . . . . ?
C25 C31 C32 C33 60.6(7) . . . . ?
C25 C31 C32 C34 -59.6(7) . . . . ?
C28 C27 C33 C32 -59.9(7) . . . . ?
C26 C27 C33 C32 60.7(7) . . . . ?
C31 C32 C33 C27 -61.1(7) . . . . ?
C34 C32 C33 C27 60.4(7) . . . . ?
C30 C29 C34 C32 -59.4(6) . . . . ?
C28 C29 C34 C32 60.5(6) . . . . ?
C33 C32 C34 C29 -60.8(7) . . . . ?
C31 C32 C34 C29 59.8(7) . . . . ?




#   End of CIF   ============================================================
####################################################################### 
# 
# 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_NV1803
_database_code_depnum_ccdc_archive 'CCDC 2065060'
loop_
_audit_author_name
_audit_author_address
'Anthony Linden'
;UZH
Switzerland
;
_audit_update_record             
;
2021-02-25 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H38 Au Cl2 P, C H Cl3'
_chemical_formula_sum            'C34 H39 Au Cl5 P'
_chemical_formula_weight         852.84

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.92305(9)
_cell_length_b                   19.50021(19)
_cell_length_c                   17.0450(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.0719(10)
_cell_angle_gamma                90
_cell_volume                     3265.56(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    25434
_cell_measurement_theta_min      2.9380
_cell_measurement_theta_max      32.0100

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0603
0 1 0 0.0672
0 0 -1 0.0590
0 0 1 0.0775
5 -2 -2 0.1040
-5 2 2 0.0860
3 -3 5 0.0688
1 0 5 0.0889
4 -3 -5 0.1197
3 5 0 0.1142
4 5 -5 0.0771
-1 -2 -5 0.0985
-4 1 5 0.0848
-5 1 -4 0.1142
-4 5 2 0.0865
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0005 -1.0008 -0.0002 -0.0308 -0.0079 0.0177
-0.0005 1.0008 0.0002 0.0308 0.0079 -0.0177
0.0005 0.0008 -1.0000 -0.0203 -0.0028 -0.0367
-0.0005 -0.0008 1.0000 0.0203 0.0028 0.0367
5.0037 -1.9933 -1.9932 0.0020 -0.3662 -0.0111
-5.0037 1.9933 1.9932 -0.0020 0.3662 0.0111
3.0001 -3.0025 5.0040 0.0718 -0.2164 0.2526
0.9980 -0.0027 5.0016 0.1225 -0.0548 0.1887
4.0053 -2.9931 -4.9949 -0.1107 -0.3137 -0.1088
2.9985 5.0081 0.0054 0.2166 -0.1670 -0.0724
4.0013 5.0135 -4.9933 0.1358 -0.2501 -0.2504
-0.9970 -1.9990 -5.0020 -0.1842 0.0389 -0.1533
-4.0043 0.9914 4.9945 0.0491 0.2978 0.1442
-5.0003 0.9973 -4.0073 -0.1548 0.3412 -0.1913
-4.0048 4.9971 1.9952 0.1113 0.3211 -0.0367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    4.987
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model 
plus an empirical absorption correction using spherical harmonics, 
implemented in the SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
;
_oxdiff_exptl_absorpt_empirical_full_min 0.865
_oxdiff_exptl_absorpt_empirical_full_max 1.189
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
Data collection and full structure determination
done by Prof. Anthony Linden: anthony.linden@chem.uzh.ch

Solvent used: chloroform / pentane
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 514
Seconds exposure per frame: 10.0
Degrees rotation per frame: 1.0
Crystal-detector distance (mm): 55.0
Client: Helene Beucher
Sample code: BEU-BH-11  (NV1803)
;

_diffrn_ambient_temperature      160(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle κ-geometry diffractometer'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Atlas CCD area detector on \k goniostat'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            40705
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.630
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7471
_reflns_number_gt                6856
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro, Version 1.171.38.46 (Rigaku Oxford Diffraction, 2017)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.38.46 (Rigaku Oxford Diffraction, 2017)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.38.46 (Rigaku Oxford Diffraction, 2017)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2018 and PLATON (Spek, 2015)'

_refine_special_details          
;
?
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²+4.8149P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7471
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0474
_refine_ls_wR_factor_gt          0.0460
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.847
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.079

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 0.41308(2) 0.43044(2) 0.14139(2) 0.02117(3) Uani 1 1 d . . . . .
P1 P 0.55696(6) 0.50806(3) 0.20404(4) 0.01815(12) Uani 1 1 d . . . . .
Cl1 Cl 0.27669(7) 0.34940(4) 0.07245(5) 0.03480(16) Uani 1 1 d . . . . .
Cl2 Cl 0.12890(8) 0.60589(5) 0.58538(5) 0.0456(2) Uani 1 1 d . . . . .
C1 C 0.5821(2) 0.50078(14) 0.31333(14) 0.0231(5) Uani 1 1 d . . . . .
H11 H 0.651522 0.464852 0.328202 0.028 Uiso 1 1 calc R U . . .
H12 H 0.621219 0.544638 0.335184 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4611(2) 0.48449(13) 0.35440(14) 0.0206(5) Uani 1 1 d . . . . .
C3 C 0.4142(2) 0.52837(13) 0.40765(15) 0.0222(5) Uani 1 1 d . . . . .
C4 C 0.4253(3) 0.59828(14) 0.44674(15) 0.0263(5) Uani 1 1 d . . . . .
C5 C 0.4854(3) 0.66122(16) 0.45337(18) 0.0356(7) Uani 1 1 d . . . . .
H5 H 0.558377 0.672767 0.425205 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4336(3) 0.70818(16) 0.50426(19) 0.0419(8) Uani 1 1 d . . . . .
H6 H 0.472832 0.752626 0.510552 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3273(3) 0.69176(17) 0.54541(18) 0.0407(8) Uani 1 1 d . . . . .
H7 H 0.295170 0.724799 0.579301 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2669(3) 0.62675(16) 0.53747(16) 0.0330(6) Uani 1 1 d . . . . .
C9 C 0.3161(3) 0.58089(14) 0.48846(15) 0.0274(6) Uani 1 1 d . . . . .
C10 C 0.3046(3) 0.51142(14) 0.44951(15) 0.0259(5) Uani 1 1 d . . . . .
C11 C 0.2381(3) 0.45040(15) 0.44073(17) 0.0312(6) Uani 1 1 d . . . . .
H111 H 0.164669 0.439358 0.468726 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2862(3) 0.40482(15) 0.38707(17) 0.0321(6) Uani 1 1 d . . . . .
H121 H 0.243944 0.361206 0.378734 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3925(3) 0.42092(14) 0.34599(16) 0.0268(6) Uani 1 1 d . . . . .
H13 H 0.420513 0.387881 0.310648 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4928(2) 0.59652(13) 0.17915(14) 0.0204(5) Uani 1 1 d . . . . .
C15 C 0.4395(3) 0.60150(13) 0.08962(15) 0.0236(5) Uani 1 1 d . . . . .
H151 H 0.515304 0.593604 0.058619 0.028 Uiso 1 1 calc R U . . .
H152 H 0.369669 0.565772 0.074847 0.028 Uiso 1 1 calc R U . . .
C16 C 0.3777(3) 0.67254(14) 0.07026(16) 0.0277(6) Uani 1 1 d . . . . .
H16 H 0.345328 0.675460 0.012089 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2572(3) 0.68374(14) 0.11562(18) 0.0312(6) Uani 1 1 d . . . . .
H171 H 0.216306 0.729368 0.102594 0.037 Uiso 1 1 calc R U . . .
H172 H 0.186737 0.648428 0.100215 0.037 Uiso 1 1 calc R U . . .
C18 C 0.3069(3) 0.67916(14) 0.20433(17) 0.0307(6) Uani 1 1 d . . . . .
H18 H 0.228208 0.686077 0.234264 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3703(3) 0.60846(13) 0.22466(16) 0.0254(5) Uani 1 1 d . . . . .
H191 H 0.301113 0.572340 0.210312 0.030 Uiso 1 1 calc R U . . .
H192 H 0.401054 0.605549 0.282384 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5992(3) 0.65338(13) 0.20202(16) 0.0252(5) Uani 1 1 d . . . . .
H201 H 0.633198 0.650683 0.259391 0.030 Uiso 1 1 calc R U . . .
H202 H 0.677374 0.646931 0.172514 0.030 Uiso 1 1 calc R U . . .
C21 C 0.5341(3) 0.72409(14) 0.18230(17) 0.0310(6) Uani 1 1 d . . . . .
H21 H 0.603593 0.760649 0.197328 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4852(3) 0.72807(14) 0.09319(18) 0.0320(6) Uani 1 1 d . . . . .
H221 H 0.563010 0.721200 0.063501 0.038 Uiso 1 1 calc R U . . .
H222 H 0.445673 0.773870 0.079527 0.038 Uiso 1 1 calc R U . . .
C23 C 0.4145(3) 0.73464(14) 0.22862(18) 0.0346(7) Uani 1 1 d . . . . .
H231 H 0.374353 0.780647 0.217126 0.041 Uiso 1 1 calc R U . . .
H232 H 0.446515 0.731643 0.286199 0.041 Uiso 1 1 calc R U . . .
C24 C 0.7326(2) 0.49180(13) 0.17974(14) 0.0198(5) Uani 1 1 d . . . . .
C25 C 0.7416(2) 0.51447(14) 0.09397(15) 0.0238(5) Uani 1 1 d . . . . .
H251 H 0.669541 0.491417 0.057212 0.029 Uiso 1 1 calc R U . . .
H252 H 0.727192 0.564615 0.089040 0.029 Uiso 1 1 calc R U . . .
C26 C 0.8822(3) 0.49588(15) 0.07185(16) 0.0299(6) Uani 1 1 d . . . . .
H26 H 0.887388 0.511136 0.016346 0.036 Uiso 1 1 calc R U . . .
C27 C 0.9045(3) 0.41846(15) 0.07782(17) 0.0317(6) Uani 1 1 d . . . . .
H271 H 0.994726 0.406766 0.063106 0.038 Uiso 1 1 calc R U . . .
H272 H 0.834011 0.394641 0.040734 0.038 Uiso 1 1 calc R U . . .
C28 C 0.8966(3) 0.39501(15) 0.16276(17) 0.0293(6) Uani 1 1 d . . . . .
H28 H 0.910464 0.344258 0.166590 0.035 Uiso 1 1 calc R U . . .
C29 C 0.7563(3) 0.41317(14) 0.18524(16) 0.0251(5) Uani 1 1 d . . . . .
H291 H 0.750753 0.397427 0.239912 0.030 Uiso 1 1 calc R U . . .
H292 H 0.684454 0.389395 0.149050 0.030 Uiso 1 1 calc R U . . .
C30 C 0.8465(2) 0.52718(15) 0.23671(16) 0.0262(6) Uani 1 1 d . . . . .
H301 H 0.833864 0.577524 0.234070 0.031 Uiso 1 1 calc R U . . .
H302 H 0.841907 0.512248 0.291778 0.031 Uiso 1 1 calc R U . . .
C31 C 0.9865(3) 0.50840(16) 0.21348(17) 0.0318(6) Uani 1 1 d . . . . .
H31 H 1.059487 0.531973 0.250162 0.038 Uiso 1 1 calc R U . . .
C32 C 0.9926(3) 0.53229(16) 0.12843(18) 0.0349(7) Uani 1 1 d . . . . .
H321 H 0.978744 0.582528 0.124704 0.042 Uiso 1 1 calc R U . . .
H322 H 1.083265 0.521730 0.113526 0.042 Uiso 1 1 calc R U . . .
C33 C 1.0083(3) 0.43108(16) 0.21924(17) 0.0334(7) Uani 1 1 d . . . . .
H331 H 1.005227 0.415610 0.274275 0.040 Uiso 1 1 calc R U . . .
H332 H 1.098806 0.419304 0.204890 0.040 Uiso 1 1 calc R U . . .
Cl3 Cl -0.05268(10) 0.75029(5) 0.24635(6) 0.0558(2) Uani 1 1 d . . . . .
Cl4 Cl 0.06163(11) 0.65098(6) 0.36211(6) 0.0609(3) Uani 1 1 d . . . . .
Cl5 Cl -0.18101(10) 0.72528(6) 0.38465(6) 0.0647(3) Uani 1 1 d . . . . .
C34 C -0.0251(3) 0.72906(17) 0.34794(19) 0.0399(7) Uani 1 1 d . . . . .
H34 H 0.031964 0.765702 0.377138 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2454(6) . ?
Au1 Cl1 2.2941(7) . ?
P1 C1 1.850(2) . ?
P1 C14 1.867(3) . ?
P1 C24 1.874(2) . ?
Cl2 C8 1.738(3) . ?
C1 C2 1.507(3) . ?
C1 H11 0.9900 . ?
C1 H12 0.9900 . ?
C2 C3 1.375(3) . ?
C2 C13 1.412(4) . ?
C3 C10 1.421(3) . ?
C3 C4 1.515(4) . ?
C4 C5 1.362(4) . ?
C4 C9 1.419(4) . ?
C5 C6 1.408(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.360(4) . ?
C9 C10 1.506(4) . ?
C10 C11 1.359(4) . ?
C11 C12 1.406(4) . ?
C11 H111 0.9500 . ?
C12 C13 1.381(4) . ?
C12 H121 0.9500 . ?
C13 H13 0.9500 . ?
C14 C20 1.543(3) . ?
C14 C15 1.546(3) . ?
C14 C19 1.549(3) . ?
C15 C16 1.532(4) . ?
C15 H151 0.9900 . ?
C15 H152 0.9900 . ?
C16 C17 1.528(4) . ?
C16 C22 1.532(4) . ?
C16 H16 1.0000 . ?
C17 C18 1.526(4) . ?
C17 H171 0.9900 . ?
C17 H172 0.9900 . ?
C18 C19 1.535(4) . ?
C18 C23 1.536(4) . ?
C18 H18 1.0000 . ?
C19 H191 0.9900 . ?
C19 H192 0.9900 . ?
C20 C21 1.540(4) . ?
C20 H201 0.9900 . ?
C20 H202 0.9900 . ?
C21 C23 1.529(4) . ?
C21 C22 1.530(4) . ?
C21 H21 1.0000 . ?
C22 H221 0.9900 . ?
C22 H222 0.9900 . ?
C23 H231 0.9900 . ?
C23 H232 0.9900 . ?
C24 C25 1.542(3) . ?
C24 C30 1.546(3) . ?
C24 C29 1.552(4) . ?
C25 C26 1.539(3) . ?
C25 H251 0.9900 . ?
C25 H252 0.9900 . ?
C26 C27 1.527(4) . ?
C26 C32 1.529(4) . ?
C26 H26 1.0000 . ?
C27 C28 1.531(4) . ?
C27 H271 0.9900 . ?
C27 H272 0.9900 . ?
C28 C33 1.533(4) . ?
C28 C29 1.537(3) . ?
C28 H28 1.0000 . ?
C29 H291 0.9900 . ?
C29 H292 0.9900 . ?
C30 C31 1.541(3) . ?
C30 H301 0.9900 . ?
C30 H302 0.9900 . ?
C31 C33 1.525(4) . ?
C31 C32 1.532(4) . ?
C31 H31 1.0000 . ?
C32 H321 0.9900 . ?
C32 H322 0.9900 . ?
C33 H331 0.9900 . ?
C33 H332 0.9900 . ?
Cl3 C34 1.764(3) . ?
Cl4 C34 1.749(3) . ?
Cl5 C34 1.750(3) . ?
C34 H34 1.0000 . ?

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 Cl1 176.32(2) . . ?
C1 P1 C14 107.06(12) . . ?
C1 P1 C24 102.20(11) . . ?
C14 P1 C24 113.85(11) . . ?
C1 P1 Au1 114.46(9) . . ?
C14 P1 Au1 109.94(8) . . ?
C24 P1 Au1 109.25(8) . . ?
C2 C1 P1 118.71(17) . . ?
C2 C1 H11 107.6 . . ?
P1 C1 H11 107.6 . . ?
C2 C1 H12 107.6 . . ?
P1 C1 H12 107.6 . . ?
H11 C1 H12 107.1 . . ?
C3 C2 C13 114.2(2) . . ?
C3 C2 C1 122.8(2) . . ?
C13 C2 C1 122.9(2) . . ?
C2 C3 C10 122.7(2) . . ?
C2 C3 C4 147.1(2) . . ?
C10 C3 C4 90.1(2) . . ?
C5 C4 C9 122.0(3) . . ?
C5 C4 C3 148.4(3) . . ?
C9 C4 C3 89.5(2) . . ?
C4 C5 C6 116.3(3) . . ?
C4 C5 H5 121.8 . . ?
C6 C5 H5 121.8 . . ?
C7 C6 C5 122.2(3) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 117.9(3) . . ?
C9 C8 Cl2 120.6(3) . . ?
C7 C8 Cl2 121.4(2) . . ?
C8 C9 C4 121.1(3) . . ?
C8 C9 C10 148.3(3) . . ?
C4 C9 C10 90.6(2) . . ?
C11 C10 C3 122.8(2) . . ?
C11 C10 C9 147.4(3) . . ?
C3 C10 C9 89.8(2) . . ?
C10 C11 C12 114.9(2) . . ?
C10 C11 H111 122.5 . . ?
C12 C11 H111 122.5 . . ?
C13 C12 C11 122.6(3) . . ?
C13 C12 H121 118.7 . . ?
C11 C12 H121 118.7 . . ?
C12 C13 C2 122.7(3) . . ?
C12 C13 H13 118.7 . . ?
C2 C13 H13 118.7 . . ?
C20 C14 C15 109.3(2) . . ?
C20 C14 C19 108.8(2) . . ?
C15 C14 C19 107.5(2) . . ?
C20 C14 P1 114.02(17) . . ?
C15 C14 P1 109.92(17) . . ?
C19 C14 P1 106.97(16) . . ?
C16 C15 C14 109.9(2) . . ?
C16 C15 H151 109.7 . . ?
C14 C15 H151 109.7 . . ?
C16 C15 H152 109.7 . . ?
C14 C15 H152 109.7 . . ?
H151 C15 H152 108.2 . . ?
C17 C16 C22 109.7(2) . . ?
C17 C16 C15 109.8(2) . . ?
C22 C16 C15 109.9(2) . . ?
C17 C16 H16 109.2 . . ?
C22 C16 H16 109.2 . . ?
C15 C16 H16 109.2 . . ?
C18 C17 C16 109.0(2) . . ?
C18 C17 H171 109.9 . . ?
C16 C17 H171 109.9 . . ?
C18 C17 H172 109.9 . . ?
C16 C17 H172 109.9 . . ?
H171 C17 H172 108.3 . . ?
C17 C18 C19 110.0(2) . . ?
C17 C18 C23 110.0(2) . . ?
C19 C18 C23 108.9(2) . . ?
C17 C18 H18 109.3 . . ?
C19 C18 H18 109.3 . . ?
C23 C18 H18 109.3 . . ?
C18 C19 C14 110.3(2) . . ?
C18 C19 H191 109.6 . . ?
C14 C19 H191 109.6 . . ?
C18 C19 H192 109.6 . . ?
C14 C19 H192 109.6 . . ?
H191 C19 H192 108.1 . . ?
C21 C20 C14 109.7(2) . . ?
C21 C20 H201 109.7 . . ?
C14 C20 H201 109.7 . . ?
C21 C20 H202 109.7 . . ?
C14 C20 H202 109.7 . . ?
H201 C20 H202 108.2 . . ?
C23 C21 C22 110.2(2) . . ?
C23 C21 C20 109.9(2) . . ?
C22 C21 C20 109.1(2) . . ?
C23 C21 H21 109.2 . . ?
C22 C21 H21 109.2 . . ?
C20 C21 H21 109.2 . . ?
C21 C22 C16 109.3(2) . . ?
C21 C22 H221 109.8 . . ?
C16 C22 H221 109.8 . . ?
C21 C22 H222 109.8 . . ?
C16 C22 H222 109.8 . . ?
H221 C22 H222 108.3 . . ?
C21 C23 C18 109.1(2) . . ?
C21 C23 H231 109.9 . . ?
C18 C23 H231 109.9 . . ?
C21 C23 H232 109.9 . . ?
C18 C23 H232 109.9 . . ?
H231 C23 H232 108.3 . . ?
C25 C24 C30 109.4(2) . . ?
C25 C24 C29 108.2(2) . . ?
C30 C24 C29 108.2(2) . . ?
C25 C24 P1 109.92(16) . . ?
C30 C24 P1 114.00(16) . . ?
C29 C24 P1 106.97(16) . . ?
C26 C25 C24 109.9(2) . . ?
C26 C25 H251 109.7 . . ?
C24 C25 H251 109.7 . . ?
C26 C25 H252 109.7 . . ?
C24 C25 H252 109.7 . . ?
H251 C25 H252 108.2 . . ?
C27 C26 C32 109.4(2) . . ?
C27 C26 C25 110.1(2) . . ?
C32 C26 C25 109.3(2) . . ?
C27 C26 H26 109.3 . . ?
C32 C26 H26 109.3 . . ?
C25 C26 H26 109.3 . . ?
C26 C27 C28 109.4(2) . . ?
C26 C27 H271 109.8 . . ?
C28 C27 H271 109.8 . . ?
C26 C27 H272 109.8 . . ?
C28 C27 H272 109.8 . . ?
H271 C27 H272 108.2 . . ?
C27 C28 C33 109.2(2) . . ?
C27 C28 C29 109.6(2) . . ?
C33 C28 C29 109.8(2) . . ?
C27 C28 H28 109.4 . . ?
C33 C28 H28 109.4 . . ?
C29 C28 H28 109.4 . . ?
C28 C29 C24 110.4(2) . . ?
C28 C29 H291 109.6 . . ?
C24 C29 H291 109.6 . . ?
C28 C29 H292 109.6 . . ?
C24 C29 H292 109.6 . . ?
H291 C29 H292 108.1 . . ?
C31 C30 C24 109.8(2) . . ?
C31 C30 H301 109.7 . . ?
C24 C30 H301 109.7 . . ?
C31 C30 H302 109.7 . . ?
C24 C30 H302 109.7 . . ?
H301 C30 H302 108.2 . . ?
C33 C31 C32 109.7(2) . . ?
C33 C31 C30 110.1(2) . . ?
C32 C31 C30 109.2(2) . . ?
C33 C31 H31 109.3 . . ?
C32 C31 H31 109.3 . . ?
C30 C31 H31 109.3 . . ?
C26 C32 C31 109.6(2) . . ?
C26 C32 H321 109.8 . . ?
C31 C32 H321 109.8 . . ?
C26 C32 H322 109.8 . . ?
C31 C32 H322 109.8 . . ?
H321 C32 H322 108.2 . . ?
C31 C33 C28 109.2(2) . . ?
C31 C33 H331 109.8 . . ?
C28 C33 H331 109.8 . . ?
C31 C33 H332 109.8 . . ?
C28 C33 H332 109.8 . . ?
H331 C33 H332 108.3 . . ?
Cl4 C34 Cl5 110.90(18) . . ?
Cl4 C34 Cl3 110.19(18) . . ?
Cl5 C34 Cl3 109.76(17) . . ?
Cl4 C34 H34 108.6 . . ?
Cl5 C34 H34 108.6 . . ?
Cl3 C34 H34 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 P1 C1 C2 82.5(2) . . . . ?
C24 P1 C1 C2 -157.6(2) . . . . ?
Au1 P1 C1 C2 -39.6(2) . . . . ?
P1 C1 C2 C3 -118.0(2) . . . . ?
P1 C1 C2 C13 66.8(3) . . . . ?
C13 C2 C3 C10 -1.0(4) . . . . ?
C1 C2 C3 C10 -176.6(2) . . . . ?
C13 C2 C3 C4 -178.1(4) . . . . ?
C1 C2 C3 C4 6.4(6) . . . . ?
C2 C3 C4 C5 1.6(8) . . . . ?
C10 C3 C4 C5 -175.9(5) . . . . ?
C2 C3 C4 C9 177.7(4) . . . . ?
C10 C3 C4 C9 0.1(2) . . . . ?
C9 C4 C5 C6 0.2(4) . . . . ?
C3 C4 C5 C6 175.6(4) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C5 C6 C7 C8 -0.1(5) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C6 C7 C8 Cl2 -177.4(2) . . . . ?
C7 C8 C9 C4 0.1(4) . . . . ?
Cl2 C8 C9 C4 177.6(2) . . . . ?
C7 C8 C9 C10 -175.5(4) . . . . ?
Cl2 C8 C9 C10 2.0(6) . . . . ?
C5 C4 C9 C8 -0.2(4) . . . . ?
C3 C4 C9 C8 -177.8(3) . . . . ?
C5 C4 C9 C10 177.4(3) . . . . ?
C3 C4 C9 C10 -0.14(19) . . . . ?
C2 C3 C10 C11 0.5(4) . . . . ?
C4 C3 C10 C11 178.9(3) . . . . ?
C2 C3 C10 C9 -178.6(2) . . . . ?
C4 C3 C10 C9 -0.14(19) . . . . ?
C8 C9 C10 C11 -2.2(8) . . . . ?
C4 C9 C10 C11 -178.4(4) . . . . ?
C8 C9 C10 C3 176.4(4) . . . . ?
C4 C9 C10 C3 0.1(2) . . . . ?
C3 C10 C11 C12 0.2(4) . . . . ?
C9 C10 C11 C12 178.4(4) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C2 -0.2(4) . . . . ?
C3 C2 C13 C12 0.8(4) . . . . ?
C1 C2 C13 C12 176.4(2) . . . . ?
C1 P1 C14 C20 69.2(2) . . . . ?
C24 P1 C14 C20 -42.9(2) . . . . ?
Au1 P1 C14 C20 -165.87(16) . . . . ?
C1 P1 C14 C15 -167.58(16) . . . . ?
C24 P1 C14 C15 80.25(19) . . . . ?
Au1 P1 C14 C15 -42.69(18) . . . . ?
C1 P1 C14 C19 -51.12(19) . . . . ?
C24 P1 C14 C19 -163.28(16) . . . . ?
Au1 P1 C14 C19 73.77(17) . . . . ?
C20 C14 C15 C16 -58.1(3) . . . . ?
C19 C14 C15 C16 59.9(3) . . . . ?
P1 C14 C15 C16 176.04(17) . . . . ?
C14 C15 C16 C17 -61.5(3) . . . . ?
C14 C15 C16 C22 59.2(3) . . . . ?
C22 C16 C17 C18 -60.5(3) . . . . ?
C15 C16 C17 C18 60.3(3) . . . . ?
C16 C17 C18 C19 -59.5(3) . . . . ?
C16 C17 C18 C23 60.4(3) . . . . ?
C17 C18 C19 C14 60.1(3) . . . . ?
C23 C18 C19 C14 -60.5(3) . . . . ?
C20 C14 C19 C18 59.0(3) . . . . ?
C15 C14 C19 C18 -59.3(3) . . . . ?
P1 C14 C19 C18 -177.33(18) . . . . ?
C15 C14 C20 C21 58.9(3) . . . . ?
C19 C14 C20 C21 -58.2(3) . . . . ?
P1 C14 C20 C21 -177.56(18) . . . . ?
C14 C20 C21 C23 60.1(3) . . . . ?
C14 C20 C21 C22 -60.7(3) . . . . ?
C23 C21 C22 C16 -59.5(3) . . . . ?
C20 C21 C22 C16 61.2(3) . . . . ?
C17 C16 C22 C21 60.0(3) . . . . ?
C15 C16 C22 C21 -60.8(3) . . . . ?
C22 C21 C23 C18 59.1(3) . . . . ?
C20 C21 C23 C18 -61.2(3) . . . . ?
C17 C18 C23 C21 -59.6(3) . . . . ?
C19 C18 C23 C21 61.0(3) . . . . ?
C1 P1 C24 C25 -164.89(18) . . . . ?
C14 P1 C24 C25 -49.8(2) . . . . ?
Au1 P1 C24 C25 73.50(18) . . . . ?
C1 P1 C24 C30 -41.6(2) . . . . ?
C14 P1 C24 C30 73.5(2) . . . . ?
Au1 P1 C24 C30 -163.23(16) . . . . ?
C1 P1 C24 C29 77.88(18) . . . . ?
C14 P1 C24 C29 -167.05(16) . . . . ?
Au1 P1 C24 C29 -43.73(17) . . . . ?
C30 C24 C25 C26 58.6(3) . . . . ?
C29 C24 C25 C26 -59.1(3) . . . . ?
P1 C24 C25 C26 -175.54(18) . . . . ?
C24 C25 C26 C27 60.4(3) . . . . ?
C24 C25 C26 C32 -59.9(3) . . . . ?
C32 C26 C27 C28 60.3(3) . . . . ?
C25 C26 C27 C28 -59.9(3) . . . . ?
C26 C27 C28 C33 -60.7(3) . . . . ?
C26 C27 C28 C29 59.5(3) . . . . ?
C27 C28 C29 C24 -60.0(3) . . . . ?
C33 C28 C29 C24 59.9(3) . . . . ?
C25 C24 C29 C28 59.3(3) . . . . ?
C30 C24 C29 C28 -59.1(3) . . . . ?
P1 C24 C29 C28 177.71(18) . . . . ?
C25 C24 C30 C31 -58.6(3) . . . . ?
C29 C24 C30 C31 59.1(3) . . . . ?
P1 C24 C30 C31 177.90(19) . . . . ?
C24 C30 C31 C33 -60.7(3) . . . . ?
C24 C30 C31 C32 59.8(3) . . . . ?
C27 C26 C32 C31 -59.5(3) . . . . ?
C25 C26 C32 C31 61.2(3) . . . . ?
C33 C31 C32 C26 59.6(3) . . . . ?
C30 C31 C32 C26 -61.1(3) . . . . ?
C32 C31 C33 C28 -60.0(3) . . . . ?
C30 C31 C33 C28 60.2(3) . . . . ?
C27 C28 C33 C31 60.5(3) . . . . ?
C29 C28 C33 C31 -59.6(3) . . . . ?




#   End of CIF   ============================================================
####################################################################### 
# 
# 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_NV2004
_database_code_depnum_ccdc_archive 'CCDC 2065066'
loop_
_audit_author_name
_audit_author_address
'Anthony Linden'
;UZH
Switzerland
;
_audit_update_record             
;
2021-02-25 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24 1-, C34 H41 Cl P 1+'
_chemical_formula_sum            'C66 H53 B Cl F24 P'
_chemical_formula_weight         1379.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.60588(14)
_cell_length_b                   12.96449(11)
_cell_length_c                   25.8472(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.3246(8)
_cell_angle_gamma                90
_cell_volume                     6229.62(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    27887
_cell_measurement_theta_min      2.3580
_cell_measurement_theta_max      72.9610

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 1 0.1162
5 0 -1 0.1162
0 -3 5 0.0697
0 3 -5 0.0539
-1 5 -3 0.0581
-1 2 5 0.0773
0 -1 -5 0.0733
0 1 5 0.0588
0 -3 -5 0.0746
0 3 5 0.0596
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.0012 0.0109 0.9952 0.0253 0.4009 0.1094
5.0012 -0.0109 -0.9952 -0.0253 -0.4009 -0.1094
-0.0287 -2.9975 5.0159 -0.4502 0.0303 0.1133
0.0287 2.9975 -5.0159 0.4502 -0.0303 -0.1133
-0.9707 5.0019 -3.0195 0.6183 -0.0023 0.1054
-1.0101 2.0067 5.0011 0.0881 0.0095 0.3780
0.0142 -1.0043 -5.0051 0.0279 0.0515 -0.3161
-0.0142 1.0043 5.0051 -0.0279 -0.0515 0.3161
0.0070 -3.0051 -4.9997 -0.1832 0.0924 -0.4174
-0.0070 3.0051 4.9997 0.1832 -0.0924 0.4174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             2808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    1.803
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model 
plus an empirical absorption correction using spherical harmonics, 
implemented in the SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
;
_oxdiff_exptl_absorpt_empirical_full_min 0.806
_oxdiff_exptl_absorpt_empirical_full_max 1.311
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
Data collection and full structure determination
done by Prof. Anthony Linden: anthony.linden@chem.uzh.ch

Solvent used: benzene / hexane
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 1668
Seconds exposure per frame: 1.5-9.0
Degrees rotation per frame: 1.0
Crystal-detector distance (mm): 55.0
Client: Helene Beucher
Sample code: BEU-BO-35.3  (NV2004a)
;

_diffrn_ambient_temperature      160(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle κ-geometry diffractometer'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Atlas CCD area detector on \k goniostat'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            59306
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.377
_diffrn_reflns_theta_max         73.056
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12308
_reflns_number_gt                10634
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro, Version 1.171.40.71a (Rigaku Oxford Diffraction, 2020)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.40.71a (Rigaku Oxford Diffraction, 2020)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.40.71a (Rigaku Oxford Diffraction, 2020)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2018 and PLATON (Spek, 2015)'

_refine_special_details          
;
?
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1091P)²+7.4167P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12308
_refine_ls_number_parameters     1019
_refine_ls_number_restraints     973
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2209
_refine_ls_wR_factor_gt          0.2114
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.066

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
P1 P 0.27321(4) 0.17243(6) 0.63332(3) 0.04109(19) Uani 1 1 d . . . . .
C33 C 0.33468(15) 0.2759(2) 0.65764(12) 0.0442(6) Uani 1 1 d . . . . .
C34 C 0.30028(16) 0.3839(2) 0.65654(13) 0.0497(7) Uani 1 1 d . . . . .
H341 H 0.258775 0.385162 0.679320 0.060 Uiso 1 1 calc R U . . .
H342 H 0.282570 0.400527 0.620874 0.060 Uiso 1 1 calc R U . . .
C35 C 0.35629(19) 0.4650(3) 0.67514(16) 0.0615(9) Uani 1 1 d . . . . .
H35 H 0.333821 0.535118 0.673881 0.074 Uiso 1 1 calc R U . . .
C36 C 0.3809(2) 0.4401(3) 0.73063(16) 0.0694(11) Uani 1 1 d . . . . .
H361 H 0.339161 0.441769 0.753211 0.083 Uiso 1 1 calc R U . . .
H362 H 0.416087 0.492394 0.743395 0.083 Uiso 1 1 calc R U . . .
C37 C 0.41538(19) 0.3333(3) 0.73267(15) 0.0660(10) Uani 1 1 d . . . . .
H37 H 0.431838 0.317542 0.769128 0.079 Uiso 1 1 calc R U . . .
C38 C 0.36042(18) 0.2515(3) 0.71397(13) 0.0553(8) Uani 1 1 d . . . . .
H381 H 0.318856 0.251482 0.736698 0.066 Uiso 1 1 calc R U . . .
H382 H 0.382832 0.182219 0.715570 0.066 Uiso 1 1 calc R U . . .
C39 C 0.40104(16) 0.2745(3) 0.62313(13) 0.0514(7) Uani 1 1 d . . . . .
H391 H 0.423688 0.205446 0.624429 0.062 Uiso 1 1 calc R U . . .
H392 H 0.385701 0.289290 0.586757 0.062 Uiso 1 1 calc R U . . .
C40 C 0.45565(18) 0.3564(3) 0.64259(16) 0.0630(9) Uani 1 1 d . . . . .
H40 H 0.498227 0.355369 0.620192 0.076 Uiso 1 1 calc R U . . .
C41 C 0.48008(19) 0.3315(4) 0.69807(17) 0.0714(11) Uani 1 1 d . . . . .
H411 H 0.516104 0.382925 0.710580 0.086 Uiso 1 1 calc R U . . .
H412 H 0.502872 0.262538 0.699500 0.086 Uiso 1 1 calc R U . . .
C42 C 0.4208(2) 0.4629(3) 0.63979(17) 0.0672(10) Uani 1 1 d . . . . .
H421 H 0.404489 0.478157 0.603672 0.081 Uiso 1 1 calc R U . . .
H422 H 0.456280 0.516053 0.651065 0.081 Uiso 1 1 calc R U . . .
C43 C 0.18125(16) 0.1723(2) 0.65818(10) 0.0515(7) Uani 1 1 d D . . . .
C44 C 0.1792(2) 0.1835(4) 0.71747(12) 0.0563(9) Uani 0.807(3) 1 d D U P A 1
H441 H 0.206857 0.126777 0.734438 0.068 Uiso 0.807(3) 1 calc R U P A 1
H442 H 0.201534 0.249684 0.728382 0.068 Uiso 0.807(3) 1 calc R U P A 1
C45 C 0.1009(2) 0.1801(3) 0.7342(2) 0.0663(10) Uani 0.807(3) 1 d D U P A 1
H45 H 0.100292 0.184879 0.772760 0.080 Uiso 0.807(3) 1 calc R U P A 1
C46 C 0.0593(3) 0.2718(4) 0.71030(15) 0.0685(11) Uani 0.807(3) 1 d D U P A 1
H461 H 0.009310 0.271556 0.721994 0.082 Uiso 0.807(3) 1 calc R U P A 1
H462 H 0.082386 0.337259 0.721635 0.082 Uiso 0.807(3) 1 calc R U P A 1
C47 C 0.05911(19) 0.2634(4) 0.65118(15) 0.0643(9) Uani 0.807(3) 1 d D U P A 1
H47 H 0.032320 0.322974 0.635166 0.077 Uiso 0.807(3) 1 calc R U P A 1
C48 C 0.13772(17) 0.2649(3) 0.63478(16) 0.0538(9) Uani 0.807(3) 1 d D U P A 1
H481 H 0.160680 0.330264 0.646423 0.065 Uiso 0.807(3) 1 calc R U P A 1
H482 H 0.138695 0.262246 0.596540 0.065 Uiso 0.807(3) 1 calc R U P A 1
C49 C 0.1431(3) 0.0736(4) 0.6391(2) 0.0599(12) Uani 0.807(3) 1 d D U P A 1
H491 H 0.169791 0.012652 0.652643 0.072 Uiso 0.807(3) 1 calc R U P A 1
H492 H 0.142649 0.071082 0.600833 0.072 Uiso 0.807(3) 1 calc R U P A 1
C50 C 0.0653(3) 0.0699(5) 0.65718(16) 0.0664(10) Uani 0.807(3) 1 d D U P A 1
H50 H 0.041914 0.003825 0.645729 0.080 Uiso 0.807(3) 1 calc R U P A 1
C51 C 0.0243(2) 0.1617(3) 0.6329(2) 0.0679(10) Uani 0.807(3) 1 d D U P A 1
H511 H -0.026472 0.159704 0.642992 0.081 Uiso 0.807(3) 1 calc R U P A 1
H512 H 0.024915 0.157124 0.594687 0.081 Uiso 0.807(3) 1 calc R U P A 1
C52 C 0.0659(3) 0.0781(4) 0.71651(16) 0.0717(10) Uani 0.807(3) 1 d D U P A 1
H521 H 0.016015 0.074774 0.728352 0.086 Uiso 0.807(3) 1 calc R U P A 1
H522 H 0.093131 0.019441 0.732107 0.086 Uiso 0.807(3) 1 calc R U P A 1
C44A C 0.1486(8) 0.2721(7) 0.6784(7) 0.0606(17) Uani 0.193(3) 1 d D U P A 2
H443 H 0.139489 0.322794 0.650255 0.073 Uiso 0.193(3) 1 calc R U P A 2
H444 H 0.179629 0.303725 0.706063 0.073 Uiso 0.193(3) 1 calc R U P A 2
C45A C 0.0781(8) 0.2308(16) 0.6995(6) 0.0654(14) Uani 0.193(3) 1 d D U P A 2
H45A H 0.050554 0.292443 0.710994 0.079 Uiso 0.193(3) 1 calc R U P A 2
C46A C 0.0287(9) 0.1740(16) 0.6598(8) 0.0660(14) Uani 0.193(3) 1 d D U P A 2
H463 H 0.020756 0.216297 0.628261 0.079 Uiso 0.193(3) 1 calc R U P A 2
H464 H -0.018475 0.159322 0.674646 0.079 Uiso 0.193(3) 1 calc R U P A 2
C47A C 0.0673(14) 0.0729(17) 0.6470(8) 0.0650(14) Uani 0.193(3) 1 d D U P A 2
H47A H 0.036444 0.034482 0.620858 0.078 Uiso 0.193(3) 1 calc R U P A 2
C48A C 0.1401(13) 0.0946(18) 0.6231(8) 0.063(2) Uani 0.193(3) 1 d D U P A 2
H483 H 0.132546 0.123498 0.587799 0.075 Uiso 0.193(3) 1 calc R U P A 2
H484 H 0.168025 0.029889 0.620557 0.075 Uiso 0.193(3) 1 calc R U P A 2
C49A C 0.1922(8) 0.0973(13) 0.7043(5) 0.064(2) Uani 0.193(3) 1 d D U P A 2
H493 H 0.216263 0.035067 0.691141 0.077 Uiso 0.193(3) 1 calc R U P A 2
H494 H 0.226620 0.130385 0.729412 0.077 Uiso 0.193(3) 1 calc R U P A 2
C50A C 0.1278(8) 0.0603(13) 0.7349(6) 0.0679(15) Uani 0.193(3) 1 d D U P A 2
H50A H 0.141522 0.017868 0.766050 0.081 Uiso 0.193(3) 1 calc R U P A 2
C51A C 0.0772(10) 0.0048(16) 0.6955(6) 0.0678(16) Uani 0.193(3) 1 d D U P A 2
H513 H 0.030077 -0.007890 0.710731 0.081 Uiso 0.193(3) 1 calc R U P A 2
H514 H 0.098072 -0.062576 0.686020 0.081 Uiso 0.193(3) 1 calc R U P A 2
C52A C 0.0901(13) 0.1622(15) 0.7476(7) 0.0681(16) Uani 0.193(3) 1 d D U P A 2
H523 H 0.119637 0.200136 0.773992 0.082 Uiso 0.193(3) 1 calc R U P A 2
H524 H 0.043049 0.146866 0.762452 0.082 Uiso 0.193(3) 1 calc R U P A 2
C53 C 0.3154(2) 0.0499(3) 0.64963(17) 0.0647(9) Uani 1 1 d . . . . .
H531 H 0.367370 0.059503 0.657865 0.078 Uiso 1 1 calc R U . . .
H532 H 0.292973 0.018760 0.680013 0.078 Uiso 1 1 calc R U . . .
C54 C 0.3039(2) -0.0193(3) 0.60197(17) 0.0659(10) Uani 1 1 d . . . . .
H541 H 0.346332 -0.064314 0.598014 0.079 Uiso 1 1 calc R U . . .
H542 H 0.261188 -0.063708 0.605976 0.079 Uiso 1 1 calc R U . . .
C55 C 0.29314(16) 0.0483(3) 0.55525(14) 0.0538(8) Uani 1 1 d . . . . .
C56 C 0.27283(14) 0.1521(2) 0.56321(11) 0.0424(6) Uani 1 1 d . . . . .
C57 C 0.25843(17) 0.2175(3) 0.52074(12) 0.0497(7) Uani 1 1 d . . . . .
C58 C 0.2660(2) 0.1766(4) 0.47142(14) 0.0657(10) Uani 1 1 d . . . . .
H58 H 0.256082 0.219369 0.442148 0.079 Uiso 1 1 calc R U . . .
C59 C 0.2874(2) 0.0761(4) 0.46363(17) 0.0770(13) Uani 1 1 d . . . . .
H59 H 0.293349 0.051396 0.429465 0.092 Uiso 1 1 calc R U . . .
C60 C 0.30018(19) 0.0116(3) 0.50521(18) 0.0685(11) Uani 1 1 d . . . . .
H60 H 0.313795 -0.058091 0.499734 0.082 Uiso 1 1 calc R U . . .
C61 C 0.23494(17) 0.3284(3) 0.52307(13) 0.0610(8) Uani 1 1 d DG U . . .
C62A C 0.2701(4) 0.4196(4) 0.5115(5) 0.0732(16) Uani 0.219(3) 1 d DG U P B 2
C63A C 0.2363(7) 0.5139(3) 0.5186(6) 0.0797(17) Uani 0.219(3) 1 d DG U P B 2
H63A H 0.260383 0.576194 0.510706 0.096 Uiso 0.219(3) 1 calc R U P B 2
C64A C 0.1673(7) 0.5169(6) 0.5373(6) 0.0836(17) Uani 0.219(3) 1 d DG U P B 2
H64A H 0.144248 0.581341 0.542129 0.100 Uiso 0.219(3) 1 calc R U P B 2
C65A C 0.1322(4) 0.4257(8) 0.5488(5) 0.0805(17) Uani 0.219(3) 1 d DG U P B 2
H65A H 0.085010 0.427795 0.561594 0.097 Uiso 0.219(3) 1 calc R U P B 2
C66A C 0.1660(3) 0.3314(6) 0.5417(4) 0.0740(18) Uani 0.219(3) 1 d DG U P B 2
H66A H 0.141907 0.269101 0.549637 0.089 Uiso 0.219(3) 1 calc R U P B 2
Cl1A Cl 0.3540(3) 0.4041(5) 0.49040(19) 0.0834(15) Uani 0.219(3) 1 d D U P B 2
C62 C 0.1638(2) 0.3547(3) 0.51361(19) 0.0698(11) Uani 0.781(3) 1 d D U P B 1
C63 C 0.1441(3) 0.4579(3) 0.5148(2) 0.0834(12) Uani 0.781(3) 1 d D U P B 1
H63 H 0.094623 0.475699 0.510814 0.100 Uiso 0.781(3) 1 calc R U P B 1
C64 C 0.1947(3) 0.5354(5) 0.5216(3) 0.0869(13) Uani 0.781(3) 1 d D U P B 1
H64 H 0.180235 0.605439 0.524277 0.104 Uiso 0.781(3) 1 calc R U P B 1
C65 C 0.2670(3) 0.5090(4) 0.5244(2) 0.0815(12) Uani 0.781(3) 1 d D U P B 1
H65 H 0.302751 0.561292 0.526200 0.098 Uiso 0.781(3) 1 calc R U P B 1
C66 C 0.2867(3) 0.4057(3) 0.5247(2) 0.0705(11) Uani 0.781(3) 1 d D U P B 1
H66 H 0.336275 0.387688 0.525973 0.085 Uiso 0.781(3) 1 calc R U P B 1
Cl1 Cl 0.10025(7) 0.26288(14) 0.49977(5) 0.0823(5) Uani 0.781(3) 1 d D . P B 1
F1 F 0.08386(19) 1.08483(19) 0.31191(12) 0.1008(10) Uani 1 1 d . . . . .
F2 F 0.16814(15) 1.16305(18) 0.35336(14) 0.1052(11) Uani 1 1 d . . . . .
F3 F 0.06217(19) 1.1539(2) 0.38173(15) 0.1132(11) Uani 1 1 d . . . . .
F4 F 0.0658(2) 0.9357(3) 0.53160(12) 0.1256(14) Uani 1 1 d . . . . .
F5 F 0.0712(2) 0.7771(3) 0.51275(11) 0.1172(13) Uani 1 1 d . . . . .
F6 F 0.16058(15) 0.8511(3) 0.54501(10) 0.1005(10) Uani 1 1 d . . . . .
F7 F 0.02796(12) 0.5050(2) 0.33585(11) 0.0828(7) Uani 1 1 d . . . . .
F8 F 0.03939(12) 0.5201(2) 0.41777(10) 0.0780(7) Uani 1 1 d . . . . .
F9 F 0.05721(14) 0.37458(18) 0.38053(16) 0.1123(12) Uani 1 1 d . . . . .
F10 F 0.3687(2) 0.3735(3) 0.39815(16) 0.1447(17) Uani 1 1 d . . . . .
F11 F 0.30430(14) 0.28668(16) 0.34515(11) 0.0831(7) Uani 1 1 d . . . . .
F12 F 0.36943(16) 0.4041(2) 0.31760(16) 0.1177(13) Uani 1 1 d . . . . .
F13 F 0.50093(13) 0.9914(2) 0.33812(11) 0.0884(8) Uani 1 1 d . . . . .
F14 F 0.51916(17) 1.0423(2) 0.41551(13) 0.1132(11) Uani 1 1 d . . . . .
F15 F 0.42329(14) 1.08654(17) 0.37186(12) 0.0872(8) Uani 1 1 d . . . . .
F19 F 0.38195(14) 0.7625(3) 0.13630(9) 0.0912(9) Uani 1 1 d . . . . .
F20 F 0.44085(10) 0.80423(17) 0.20664(9) 0.0647(5) Uani 1 1 d . . . . .
F21 F 0.41158(12) 0.64709(18) 0.19314(10) 0.0746(6) Uani 1 1 d . . . . .
F16 F 0.4161(3) 0.7179(6) 0.54132(16) 0.1097(17) Uani 0.643(8) 1 d D U P C 1
F17 F 0.5207(2) 0.7318(5) 0.5143(3) 0.1123(18) Uani 0.643(8) 1 d D U P C 1
F18 F 0.4549(4) 0.6080(3) 0.49047(19) 0.0979(16) Uani 0.643(8) 1 d D U P C 1
F22 F 0.1235(4) 0.7740(8) 0.13084(16) 0.124(2) Uani 0.432(6) 1 d D U P D 1
F23 F 0.1068(4) 0.8938(5) 0.1826(4) 0.150(3) Uani 0.432(6) 1 d D U P D 1
F24 F 0.0706(4) 0.7455(8) 0.1994(3) 0.140(3) Uani 0.432(6) 1 d D U P D 1
F16A F 0.4937(6) 0.7601(6) 0.5354(3) 0.099(2) Uani 0.357(8) 1 d D U P C 2
F17A F 0.4977(6) 0.6331(7) 0.4858(3) 0.107(2) Uani 0.357(8) 1 d D U P C 2
F18A F 0.4067(4) 0.6593(9) 0.5285(3) 0.101(2) Uani 0.357(8) 1 d D U P C 2
F22A F 0.1275(3) 0.8591(6) 0.1408(2) 0.138(2) Uani 0.568(6) 1 d D U P D 2
F23A F 0.0673(2) 0.8208(6) 0.20447(17) 0.112(2) Uani 0.568(6) 1 d D U P D 2
F24A F 0.1069(3) 0.7052(5) 0.1572(3) 0.152(2) Uani 0.568(6) 1 d D U P D 2
C1 C 0.19859(13) 0.84020(19) 0.38366(10) 0.0336(5) Uani 1 1 d . . . . .
C2 C 0.17769(15) 0.9340(2) 0.36099(11) 0.0390(6) Uani 1 1 d . . . . .
H2 H 0.194118 0.950830 0.327708 0.047 Uiso 1 1 calc R U . . .
C3 C 0.13349(16) 1.0035(2) 0.38578(12) 0.0449(6) Uani 1 1 d . . . . .
C4 C 0.10913(16) 0.9831(2) 0.43461(13) 0.0482(7) Uani 1 1 d . . . . .
H4 H 0.079192 1.030786 0.451506 0.058 Uiso 1 1 calc R U . . .
C5 C 0.12966(15) 0.8915(2) 0.45802(12) 0.0428(6) Uani 1 1 d . . . . .
C6 C 0.17326(14) 0.8219(2) 0.43310(10) 0.0365(5) Uani 1 1 d . . . . .
H6 H 0.186410 0.759533 0.450273 0.044 Uiso 1 1 calc R U . . .
C7 C 0.1132(2) 1.1014(2) 0.35854(16) 0.0627(9) Uani 1 1 d . . . . .
C8 C 0.10580(19) 0.8646(3) 0.51107(14) 0.0585(8) Uani 1 1 d . . . . .
C9 C 0.23463(14) 0.6400(2) 0.36551(10) 0.0345(5) Uani 1 1 d . . . . .
C10 C 0.16441(15) 0.6060(2) 0.37211(11) 0.0389(6) Uani 1 1 d . . . . .
H10 H 0.127466 0.655710 0.375905 0.047 Uiso 1 1 calc R U . . .
C11 C 0.14668(17) 0.5016(2) 0.37330(12) 0.0458(6) Uani 1 1 d . . . . .
C12 C 0.19912(17) 0.4269(2) 0.36809(12) 0.0448(6) Uani 1 1 d . . . . .
H12 H 0.187418 0.355618 0.369486 0.054 Uiso 1 1 calc R U . . .
C13 C 0.26880(16) 0.4586(2) 0.36082(11) 0.0422(6) Uani 1 1 d . . . . .
C14 C 0.28600(15) 0.5628(2) 0.35940(11) 0.0385(6) Uani 1 1 d . . . . .
H14 H 0.334382 0.582179 0.354086 0.046 Uiso 1 1 calc R U . . .
C15 C 0.0681(2) 0.4724(3) 0.37703(17) 0.0621(9) Uani 1 1 d . . . . .
C16 C 0.3273(2) 0.3812(3) 0.35539(16) 0.0614(9) Uani 1 1 d . . . . .
C17 C 0.33277(13) 0.7914(2) 0.38713(10) 0.0349(5) Uani 1 1 d . . . . .
C18 C 0.36899(14) 0.8810(2) 0.37355(11) 0.0393(6) Uani 1 1 d . . . . .
H18 H 0.351193 0.920046 0.344690 0.047 Uiso 1 1 calc R U . . .
C19 C 0.43061(15) 0.9150(2) 0.40107(12) 0.0448(6) Uani 1 1 d . . . . .
C20 C 0.45910(16) 0.8596(3) 0.44284(12) 0.0486(7) Uani 1 1 d . . . . .
H20 H 0.501241 0.882412 0.461436 0.058 Uiso 1 1 calc R U . . .
C21 C 0.42438(16) 0.7702(3) 0.45665(11) 0.0465(7) Uani 1 1 d . . . . .
C22 C 0.36242(15) 0.7372(2) 0.42948(10) 0.0399(6) Uani 1 1 d . . . . .
H22 H 0.339557 0.675703 0.440148 0.048 Uiso 1 1 calc R U . . .
C23 C 0.46759(19) 1.0091(3) 0.38289(16) 0.0637(9) Uani 1 1 d . . . . .
C24 C 0.45463(16) 0.7070(3) 0.50067(12) 0.0658(10) Uani 1 1 d D . . . .
C25 C 0.25667(14) 0.77336(19) 0.29466(10) 0.0353(5) Uani 1 1 d . . . . .
C26 C 0.31951(14) 0.7618(2) 0.26748(11) 0.0378(6) Uani 1 1 d . . . . .
H26 H 0.364161 0.754745 0.286303 0.045 Uiso 1 1 calc R U . . .
C27 C 0.31866(16) 0.7604(2) 0.21335(11) 0.0417(6) Uani 1 1 d . . . . .
C28 C 0.25532(17) 0.7718(2) 0.18437(11) 0.0466(7) Uani 1 1 d . . . . .
H28 H 0.254927 0.772233 0.147601 0.056 Uiso 1 1 calc R U . . .
C29 C 0.19251(17) 0.7827(3) 0.21045(12) 0.0506(7) Uani 1 1 d . . . . .
C30 C 0.19324(15) 0.7831(2) 0.26428(11) 0.0438(6) Uani 1 1 d . . . . .
H30 H 0.148972 0.790230 0.280993 0.053 Uiso 1 1 calc R U . . .
C31 C 0.38757(19) 0.7440(3) 0.18727(13) 0.0545(8) Uani 1 1 d . . . . .
C32 C 0.12441(19) 0.7948(4) 0.17994(12) 0.0892(16) Uani 1 1 d D . . . .
B1 B 0.25555(15) 0.7615(2) 0.35777(11) 0.0333(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C53 1.814(4) . ?
P1 C56 1.831(3) . ?
P1 C43 1.852(3) . ?
P1 C33 1.856(3) . ?
C33 C34 1.540(4) . ?
C33 C38 1.547(4) . ?
C33 C39 1.552(4) . ?
C34 C35 1.543(4) . ?
C34 H341 0.9900 . ?
C34 H342 0.9900 . ?
C35 C36 1.523(6) . ?
C35 C42 1.538(5) . ?
C35 H35 1.0000 . ?
C36 C37 1.527(6) . ?
C36 H361 0.9900 . ?
C36 H362 0.9900 . ?
C37 C41 1.529(6) . ?
C37 C38 1.537(5) . ?
C37 H37 1.0000 . ?
C38 H381 0.9900 . ?
C38 H382 0.9900 . ?
C39 C40 1.539(5) . ?
C39 H391 0.9900 . ?
C39 H392 0.9900 . ?
C40 C41 1.521(6) . ?
C40 C42 1.526(6) . ?
C40 H40 1.0000 . ?
C41 H411 0.9900 . ?
C41 H412 0.9900 . ?
C42 H421 0.9900 . ?
C42 H422 0.9900 . ?
C43 C44A 1.530(4) . ?
C43 C49 1.535(3) . ?
C43 C48A 1.539(4) . ?
C43 C44 1.542(3) . ?
C43 C49A 1.546(4) . ?
C43 C48 1.556(3) . ?
C44 C45 1.536(3) . ?
C44 H441 0.9900 . ?
C44 H442 0.9900 . ?
C45 C46 1.534(4) . ?
C45 C52 1.536(4) . ?
C45 H45 1.0000 . ?
C46 C47 1.532(3) . ?
C46 H461 0.9900 . ?
C46 H462 0.9900 . ?
C47 C51 1.535(3) . ?
C47 C48 1.539(3) . ?
C47 H47 1.0000 . ?
C48 H481 0.9900 . ?
C48 H482 0.9900 . ?
C49 C50 1.539(3) . ?
C49 H491 0.9900 . ?
C49 H492 0.9900 . ?
C50 C51 1.534(4) . ?
C50 C52 1.537(3) . ?
C50 H50 1.0000 . ?
C51 H511 0.9900 . ?
C51 H512 0.9900 . ?
C52 H521 0.9900 . ?
C52 H522 0.9900 . ?
C44A C45A 1.537(4) . ?
C44A H443 0.9900 . ?
C44A H444 0.9900 . ?
C45A C46A 1.537(4) . ?
C45A C52A 1.537(4) . ?
C45A H45A 1.0000 . ?
C46A C47A 1.537(4) . ?
C46A H463 0.9900 . ?
C46A H464 0.9900 . ?
C47A C51A 1.538(4) . ?
C47A C48A 1.538(4) . ?
C47A H47A 1.0000 . ?
C48A H483 0.9900 . ?
C48A H484 0.9900 . ?
C49A C50A 1.540(4) . ?
C49A H493 0.9900 . ?
C49A H494 0.9900 . ?
C50A C52A 1.537(4) . ?
C50A C51A 1.538(4) . ?
C50A H50A 1.0000 . ?
C51A H513 0.9900 . ?
C51A H514 0.9900 . ?
C52A H523 0.9900 . ?
C52A H524 0.9900 . ?
C53 C54 1.532(6) . ?
C53 H531 0.9900 . ?
C53 H532 0.9900 . ?
C54 C55 1.499(6) . ?
C54 H541 0.9900 . ?
C54 H542 0.9900 . ?
C55 C60 1.390(5) . ?
C55 C56 1.414(4) . ?
C56 C57 1.405(5) . ?
C57 C58 1.393(5) . ?
C57 C61 1.504(5) . ?
C58 C59 1.380(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.375(7) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.379(3) . ?
C61 C62A 1.3900 . ?
C61 C66A 1.3900 . ?
C61 C66 1.390(3) . ?
C62A C63A 1.3900 . ?
C62A Cl1A 1.685(6) . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9500 . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9500 . ?
C65A C66A 1.3900 . ?
C65A H65A 0.9500 . ?
C66A H66A 0.9500 . ?
C62 C63 1.388(3) . ?
C62 Cl1 1.705(5) . ?
C63 C64 1.385(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.389(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
F1 C7 1.321(5) . ?
F2 C7 1.309(5) . ?
F3 C7 1.331(5) . ?
F4 C8 1.310(4) . ?
F5 C8 1.306(5) . ?
F6 C8 1.329(5) . ?
F7 C15 1.343(5) . ?
F8 C15 1.350(4) . ?
F9 C15 1.288(4) . ?
F10 C16 1.326(5) . ?
F11 C16 1.321(4) . ?
F12 C16 1.311(5) . ?
F13 C23 1.354(5) . ?
F14 C23 1.324(4) . ?
F15 C23 1.323(5) . ?
F19 C31 1.339(4) . ?
F20 C31 1.342(4) . ?
F21 C31 1.341(4) . ?
F16 C24 1.303(3) . ?
F17 C24 1.306(3) . ?
F18 C24 1.310(3) . ?
F22 C32 1.297(3) . ?
F23 C32 1.327(4) . ?
F24 C32 1.305(4) . ?
F16A C24 1.324(4) . ?
F17A C24 1.316(4) . ?
F18A C24 1.322(4) . ?
F22A C32 1.314(4) . ?
F23A C32 1.304(3) . ?
F24A C32 1.337(4) . ?
C1 C2 1.398(4) . ?
C1 C6 1.400(4) . ?
C1 B1 1.634(4) . ?
C2 C3 1.393(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(5) . ?
C3 C7 1.492(4) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(4) . ?
C5 C8 1.500(5) . ?
C6 H6 0.9500 . ?
C9 C10 1.396(4) . ?
C9 C14 1.398(4) . ?
C9 B1 1.636(4) . ?
C10 C11 1.394(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(4) . ?
C11 C15 1.518(5) . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(4) . ?
C13 C16 1.491(4) . ?
C14 H14 0.9500 . ?
C17 C18 1.394(4) . ?
C17 C22 1.396(4) . ?
C17 B1 1.644(4) . ?
C18 C19 1.396(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(5) . ?
C19 C23 1.486(4) . ?
C20 C21 1.381(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(4) . ?
C21 C24 1.494(4) . ?
C22 H22 0.9500 . ?
C25 C30 1.396(4) . ?
C25 C26 1.396(4) . ?
C25 B1 1.640(4) . ?
C26 C27 1.398(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.379(4) . ?
C27 C31 1.488(4) . ?
C28 C29 1.380(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(4) . ?
C29 C32 1.473(5) . ?
C30 H30 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
C53 P1 C56 95.05(17) . . ?
C53 P1 C43 108.41(17) . . ?
C56 P1 C43 112.13(12) . . ?
C53 P1 C33 107.44(16) . . ?
C56 P1 C33 114.65(14) . . ?
C43 P1 C33 116.63(13) . . ?
C34 C33 C38 108.4(3) . . ?
C34 C33 C39 109.8(3) . . ?
C38 C33 C39 108.4(2) . . ?
C34 C33 P1 113.66(19) . . ?
C38 C33 P1 109.5(2) . . ?
C39 C33 P1 106.9(2) . . ?
C33 C34 C35 109.8(3) . . ?
C33 C34 H341 109.7 . . ?
C35 C34 H341 109.7 . . ?
C33 C34 H342 109.7 . . ?
C35 C34 H342 109.7 . . ?
H341 C34 H342 108.2 . . ?
C36 C35 C42 110.1(3) . . ?
C36 C35 C34 108.8(3) . . ?
C42 C35 C34 109.6(3) . . ?
C36 C35 H35 109.4 . . ?
C42 C35 H35 109.4 . . ?
C34 C35 H35 109.4 . . ?
C35 C36 C37 109.6(3) . . ?
C35 C36 H361 109.8 . . ?
C37 C36 H361 109.8 . . ?
C35 C36 H362 109.8 . . ?
C37 C36 H362 109.8 . . ?
H361 C36 H362 108.2 . . ?
C36 C37 C41 109.5(4) . . ?
C36 C37 C38 110.0(3) . . ?
C41 C37 C38 109.6(3) . . ?
C36 C37 H37 109.3 . . ?
C41 C37 H37 109.3 . . ?
C38 C37 H37 109.3 . . ?
C37 C38 C33 109.3(3) . . ?
C37 C38 H381 109.8 . . ?
C33 C38 H381 109.8 . . ?
C37 C38 H382 109.8 . . ?
C33 C38 H382 109.8 . . ?
H381 C38 H382 108.3 . . ?
C40 C39 C33 109.5(3) . . ?
C40 C39 H391 109.8 . . ?
C33 C39 H391 109.8 . . ?
C40 C39 H392 109.8 . . ?
C33 C39 H392 109.8 . . ?
H391 C39 H392 108.2 . . ?
C41 C40 C42 110.3(3) . . ?
C41 C40 C39 109.3(3) . . ?
C42 C40 C39 109.6(3) . . ?
C41 C40 H40 109.2 . . ?
C42 C40 H40 109.2 . . ?
C39 C40 H40 109.2 . . ?
C40 C41 C37 109.6(3) . . ?
C40 C41 H411 109.7 . . ?
C37 C41 H411 109.7 . . ?
C40 C41 H412 109.7 . . ?
C37 C41 H412 109.7 . . ?
H411 C41 H412 108.2 . . ?
C40 C42 C35 109.2(3) . . ?
C40 C42 H421 109.8 . . ?
C35 C42 H421 109.8 . . ?
C40 C42 H422 109.8 . . ?
C35 C42 H422 109.8 . . ?
H421 C42 H422 108.3 . . ?
C44A C43 C48A 124.1(13) . . ?
C49 C43 C44 111.5(3) . . ?
C44A C43 C49A 108.1(10) . . ?
C48A C43 C49A 95.2(13) . . ?
C49 C43 C48 107.0(3) . . ?
C44 C43 C48 106.3(3) . . ?
C44A C43 P1 120.2(5) . . ?
C49 C43 P1 108.1(3) . . ?
C48A C43 P1 103.9(10) . . ?
C44 C43 P1 113.9(2) . . ?
C49A C43 P1 100.0(6) . . ?
C48 C43 P1 109.8(2) . . ?
C45 C44 C43 109.8(3) . . ?
C45 C44 H441 109.7 . . ?
C43 C44 H441 109.7 . . ?
C45 C44 H442 109.7 . . ?
C43 C44 H442 109.7 . . ?
H441 C44 H442 108.2 . . ?
C46 C45 C44 109.5(4) . . ?
C46 C45 C52 110.3(4) . . ?
C44 C45 C52 109.6(4) . . ?
C46 C45 H45 109.1 . . ?
C44 C45 H45 109.1 . . ?
C52 C45 H45 109.1 . . ?
C47 C46 C45 109.1(4) . . ?
C47 C46 H461 109.9 . . ?
C45 C46 H461 109.9 . . ?
C47 C46 H462 109.9 . . ?
C45 C46 H462 109.9 . . ?
H461 C46 H462 108.3 . . ?
C46 C47 C51 110.6(4) . . ?
C46 C47 C48 108.0(3) . . ?
C51 C47 C48 108.7(3) . . ?
C46 C47 H47 109.8 . . ?
C51 C47 H47 109.8 . . ?
C48 C47 H47 109.8 . . ?
C47 C48 C43 111.6(3) . . ?
C47 C48 H481 109.3 . . ?
C43 C48 H481 109.3 . . ?
C47 C48 H482 109.3 . . ?
C43 C48 H482 109.3 . . ?
H481 C48 H482 108.0 . . ?
C43 C49 C50 110.9(5) . . ?
C43 C49 H491 109.5 . . ?
C50 C49 H491 109.5 . . ?
C43 C49 H492 109.5 . . ?
C50 C49 H492 109.5 . . ?
H491 C49 H492 108.0 . . ?
C51 C50 C52 109.8(4) . . ?
C51 C50 C49 108.0(5) . . ?
C52 C50 C49 109.4(4) . . ?
C51 C50 H50 109.9 . . ?
C52 C50 H50 109.9 . . ?
C49 C50 H50 109.9 . . ?
C50 C51 C47 110.1(4) . . ?
C50 C51 H511 109.6 . . ?
C47 C51 H511 109.6 . . ?
C50 C51 H512 109.6 . . ?
C47 C51 H512 109.6 . . ?
H511 C51 H512 108.2 . . ?
C45 C52 C50 110.0(4) . . ?
C45 C52 H521 109.7 . . ?
C50 C52 H521 109.7 . . ?
C45 C52 H522 109.7 . . ?
C50 C52 H522 109.7 . . ?
H521 C52 H522 108.2 . . ?
C43 C44A C45A 100.6(11) . . ?
C43 C44A H443 111.7 . . ?
C45A C44A H443 111.7 . . ?
C43 C44A H444 111.7 . . ?
C45A C44A H444 111.7 . . ?
H443 C44A H444 109.4 . . ?
C46A C45A C52A 108.9(17) . . ?
C46A C45A C44A 115.2(14) . . ?
C52A C45A C44A 113.0(16) . . ?
C46A C45A H45A 106.4 . . ?
C52A C45A H45A 106.4 . . ?
C44A C45A H45A 106.4 . . ?
C45A C46A C47A 106.4(19) . . ?
C45A C46A H463 110.4 . . ?
C47A C46A H463 110.4 . . ?
C45A C46A H464 110.4 . . ?
C47A C46A H464 110.4 . . ?
H463 C46A H464 108.6 . . ?
C46A C47A C51A 110.8(19) . . ?
C46A C47A C48A 111(2) . . ?
C51A C47A C48A 110.7(18) . . ?
C46A C47A H47A 108.1 . . ?
C51A C47A H47A 108.1 . . ?
C48A C47A H47A 108.1 . . ?
C47A C48A C43 107.9(19) . . ?
C47A C48A H483 110.1 . . ?
C43 C48A H483 110.1 . . ?
C47A C48A H484 110.1 . . ?
C43 C48A H484 110.1 . . ?
H483 C48A H484 108.4 . . ?
C50A C49A C43 120.7(12) . . ?
C50A C49A H493 107.1 . . ?
C43 C49A H493 107.1 . . ?
C50A C49A H494 107.1 . . ?
C43 C49A H494 107.1 . . ?
H493 C49A H494 106.8 . . ?
C52A C50A C51A 105.8(17) . . ?
C52A C50A C49A 102.3(15) . . ?
C51A C50A C49A 105.9(13) . . ?
C52A C50A H50A 113.9 . . ?
C51A C50A H50A 113.9 . . ?
C49A C50A H50A 113.9 . . ?
C50A C51A C47A 108.8(18) . . ?
C50A C51A H513 109.9 . . ?
C47A C51A H513 109.9 . . ?
C50A C51A H514 109.9 . . ?
C47A C51A H514 109.9 . . ?
H513 C51A H514 108.3 . . ?
C50A C52A C45A 112.2(18) . . ?
C50A C52A H523 109.2 . . ?
C45A C52A H523 109.2 . . ?
C50A C52A H524 109.2 . . ?
C45A C52A H524 109.2 . . ?
H523 C52A H524 107.9 . . ?
C54 C53 P1 106.3(3) . . ?
C54 C53 H531 110.5 . . ?
P1 C53 H531 110.5 . . ?
C54 C53 H532 110.5 . . ?
P1 C53 H532 110.5 . . ?
H531 C53 H532 108.7 . . ?
C55 C54 C53 108.3(3) . . ?
C55 C54 H541 110.0 . . ?
C53 C54 H541 110.0 . . ?
C55 C54 H542 110.0 . . ?
C53 C54 H542 110.0 . . ?
H541 C54 H542 108.4 . . ?
C60 C55 C56 119.8(4) . . ?
C60 C55 C54 122.3(3) . . ?
C56 C55 C54 117.8(3) . . ?
C57 C56 C55 120.3(3) . . ?
C57 C56 P1 132.8(2) . . ?
C55 C56 P1 106.9(2) . . ?
C58 C57 C56 117.5(3) . . ?
C58 C57 C61 116.2(3) . . ?
C56 C57 C61 126.3(3) . . ?
C59 C58 C57 122.3(4) . . ?
C59 C58 H58 118.9 . . ?
C57 C58 H58 118.9 . . ?
C60 C59 C58 120.2(3) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C55 119.9(4) . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C62A C61 C66A 120.0 . . ?
C62 C61 C66 119.1(4) . . ?
C62 C61 C57 120.5(3) . . ?
C62A C61 C57 131.6(4) . . ?
C66A C61 C57 108.4(4) . . ?
C66 C61 C57 119.2(3) . . ?
C63A C62A C61 120.0 . . ?
C63A C62A Cl1A 125.2(5) . . ?
C61 C62A Cl1A 114.7(4) . . ?
C62A C63A C64A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C65A C66A C61 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C61 C66A H66A 120.0 . . ?
C61 C62 C63 119.2(4) . . ?
C61 C62 Cl1 121.2(3) . . ?
C63 C62 Cl1 119.7(3) . . ?
C64 C63 C62 121.6(5) . . ?
C64 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
C63 C64 C65 118.7(6) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 H64 120.6 . . ?
C64 C65 C66 119.7(5) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C65 C66 C61 120.8(5) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?
C2 C1 C6 115.6(2) . . ?
C2 C1 B1 123.1(2) . . ?
C6 C1 B1 121.1(2) . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 C7 120.4(3) . . ?
C2 C3 C7 118.4(3) . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 C8 121.0(3) . . ?
C6 C5 C8 118.2(3) . . ?
C5 C6 C1 122.5(3) . . ?
C5 C6 H6 118.7 . . ?
C1 C6 H6 118.7 . . ?
F2 C7 F1 107.6(4) . . ?
F2 C7 F3 107.9(3) . . ?
F1 C7 F3 102.6(3) . . ?
F2 C7 C3 112.6(3) . . ?
F1 C7 C3 112.3(3) . . ?
F3 C7 C3 113.2(3) . . ?
F5 C8 F4 108.0(3) . . ?
F5 C8 F6 103.3(4) . . ?
F4 C8 F6 104.9(3) . . ?
F5 C8 C5 113.4(3) . . ?
F4 C8 C5 113.6(3) . . ?
F6 C8 C5 112.7(3) . . ?
C10 C9 C14 115.8(2) . . ?
C10 C9 B1 123.2(2) . . ?
C14 C9 B1 120.6(2) . . ?
C11 C10 C9 122.2(3) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 C15 121.0(3) . . ?
C10 C11 C15 118.3(3) . . ?
C13 C12 C11 118.3(3) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 C16 120.4(3) . . ?
C14 C13 C16 118.8(3) . . ?
C13 C14 C9 122.3(3) . . ?
C13 C14 H14 118.8 . . ?
C9 C14 H14 118.8 . . ?
F9 C15 F7 106.4(4) . . ?
F9 C15 F8 109.2(3) . . ?
F7 C15 F8 104.4(3) . . ?
F9 C15 C11 113.9(3) . . ?
F7 C15 C11 112.2(3) . . ?
F8 C15 C11 110.3(3) . . ?
F12 C16 F11 105.0(3) . . ?
F12 C16 F10 107.0(4) . . ?
F11 C16 F10 105.7(3) . . ?
F12 C16 C13 112.2(3) . . ?
F11 C16 C13 114.3(3) . . ?
F10 C16 C13 112.0(3) . . ?
C18 C17 C22 115.9(2) . . ?
C18 C17 B1 120.2(2) . . ?
C22 C17 B1 123.6(2) . . ?
C17 C18 C19 122.0(3) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 C23 120.3(3) . . ?
C18 C19 C23 118.6(3) . . ?
C21 C20 C19 117.9(3) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 C24 119.5(3) . . ?
C22 C21 C24 119.6(3) . . ?
C21 C22 C17 122.2(3) . . ?
C21 C22 H22 118.9 . . ?
C17 C22 H22 118.9 . . ?
F15 C23 F14 108.6(3) . . ?
F15 C23 F13 104.3(3) . . ?
F14 C23 F13 104.7(3) . . ?
F15 C23 C19 113.5(3) . . ?
F14 C23 C19 113.5(3) . . ?
F13 C23 C19 111.5(3) . . ?
F16 C24 F17 107.3(3) . . ?
F16 C24 F18 106.0(3) . . ?
F17 C24 F18 106.5(3) . . ?
F17A C24 F18A 104.6(4) . . ?
F17A C24 F16A 104.6(4) . . ?
F18A C24 F16A 103.8(3) . . ?
F16 C24 C21 110.6(3) . . ?
F17 C24 C21 113.1(3) . . ?
F18 C24 C21 112.9(3) . . ?
F17A C24 C21 113.1(4) . . ?
F18A C24 C21 115.4(4) . . ?
F16A C24 C21 114.2(5) . . ?
C30 C25 C26 115.6(2) . . ?
C30 C25 B1 121.6(2) . . ?
C26 C25 B1 122.4(2) . . ?
C25 C26 C27 121.9(3) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 C31 120.2(3) . . ?
C26 C27 C31 118.7(3) . . ?
C27 C28 C29 117.9(3) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
C28 C29 C30 121.0(3) . . ?
C28 C29 C32 118.5(3) . . ?
C30 C29 C32 120.6(3) . . ?
C29 C30 C25 122.4(3) . . ?
C29 C30 H30 118.8 . . ?
C25 C30 H30 118.8 . . ?
F19 C31 F21 106.9(3) . . ?
F19 C31 F20 106.9(3) . . ?
F21 C31 F20 105.4(3) . . ?
F19 C31 C27 112.7(3) . . ?
F21 C31 C27 111.8(3) . . ?
F20 C31 C27 112.7(3) . . ?
F22 C32 F24 107.2(4) . . ?
F23A C32 F22A 105.8(3) . . ?
F22 C32 F23 105.0(3) . . ?
F24 C32 F23 105.0(3) . . ?
F23A C32 F24A 104.4(3) . . ?
F22A C32 F24A 103.3(3) . . ?
F22 C32 C29 118.6(4) . . ?
F23A C32 C29 117.9(3) . . ?
F24 C32 C29 113.4(4) . . ?
F22A C32 C29 114.6(4) . . ?
F23 C32 C29 106.5(4) . . ?
F24A C32 C29 109.3(4) . . ?
C1 B1 C9 112.9(2) . . ?
C1 B1 C25 112.5(2) . . ?
C9 B1 C25 103.0(2) . . ?
C1 B1 C17 103.5(2) . . ?
C9 B1 C17 112.2(2) . . ?
C25 B1 C17 113.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C53 P1 C33 C34 -168.5(3) . . . . ?
C56 P1 C33 C34 87.3(2) . . . . ?
C43 P1 C33 C34 -46.6(3) . . . . ?
C53 P1 C33 C38 -47.1(3) . . . . ?
C56 P1 C33 C38 -151.3(2) . . . . ?
C43 P1 C33 C38 74.8(2) . . . . ?
C53 P1 C33 C39 70.1(3) . . . . ?
C56 P1 C33 C39 -34.1(3) . . . . ?
C43 P1 C33 C39 -168.0(2) . . . . ?
C38 C33 C34 C35 60.4(3) . . . . ?
C39 C33 C34 C35 -57.8(3) . . . . ?
P1 C33 C34 C35 -177.5(2) . . . . ?
C33 C34 C35 C36 -61.2(4) . . . . ?
C33 C34 C35 C42 59.2(4) . . . . ?
C42 C35 C36 C37 -59.5(4) . . . . ?
C34 C35 C36 C37 60.6(4) . . . . ?
C35 C36 C37 C41 59.9(4) . . . . ?
C35 C36 C37 C38 -60.6(4) . . . . ?
C36 C37 C38 C33 59.9(4) . . . . ?
C41 C37 C38 C33 -60.5(4) . . . . ?
C34 C33 C38 C37 -59.4(3) . . . . ?
C39 C33 C38 C37 59.8(3) . . . . ?
P1 C33 C38 C37 176.1(2) . . . . ?
C34 C33 C39 C40 58.3(4) . . . . ?
C38 C33 C39 C40 -60.0(4) . . . . ?
P1 C33 C39 C40 -178.0(3) . . . . ?
C33 C39 C40 C41 60.7(4) . . . . ?
C33 C39 C40 C42 -60.2(4) . . . . ?
C42 C40 C41 C37 59.7(4) . . . . ?
C39 C40 C41 C37 -60.7(4) . . . . ?
C36 C37 C41 C40 -59.9(4) . . . . ?
C38 C37 C41 C40 60.8(5) . . . . ?
C41 C40 C42 C35 -58.8(4) . . . . ?
C39 C40 C42 C35 61.5(4) . . . . ?
C36 C35 C42 C40 58.7(4) . . . . ?
C34 C35 C42 C40 -60.9(4) . . . . ?
C53 P1 C43 C44A 145.5(9) . . . . ?
C56 P1 C43 C44A -110.8(9) . . . . ?
C33 P1 C43 C44A 24.2(9) . . . . ?
C53 P1 C43 C49 -51.3(3) . . . . ?
C56 P1 C43 C49 52.3(3) . . . . ?
C33 P1 C43 C49 -172.6(3) . . . . ?
C53 P1 C43 C48A -70.2(12) . . . . ?
C56 P1 C43 C48A 33.4(12) . . . . ?
C33 P1 C43 C48A 168.5(12) . . . . ?
C53 P1 C43 C44 73.3(3) . . . . ?
C56 P1 C43 C44 176.9(3) . . . . ?
C33 P1 C43 C44 -48.0(3) . . . . ?
C53 P1 C43 C49A 27.7(8) . . . . ?
C56 P1 C43 C49A 131.3(8) . . . . ?
C33 P1 C43 C49A -93.6(8) . . . . ?
C53 P1 C43 C48 -167.6(2) . . . . ?
C56 P1 C43 C48 -64.0(3) . . . . ?
C33 P1 C43 C48 71.0(3) . . . . ?
C49 C43 C44 C45 -56.0(5) . . . . ?
C48 C43 C44 C45 60.2(4) . . . . ?
P1 C43 C44 C45 -178.8(3) . . . . ?
C43 C44 C45 C46 -62.6(5) . . . . ?
C43 C44 C45 C52 58.5(5) . . . . ?
C44 C45 C46 C47 61.7(5) . . . . ?
C52 C45 C46 C47 -59.1(4) . . . . ?
C45 C46 C47 C51 58.9(4) . . . . ?
C45 C46 C47 C48 -60.0(5) . . . . ?
C46 C47 C48 C43 61.1(4) . . . . ?
C51 C47 C48 C43 -59.0(4) . . . . ?
C49 C43 C48 C47 58.7(4) . . . . ?
C44 C43 C48 C47 -60.6(4) . . . . ?
P1 C43 C48 C47 175.8(2) . . . . ?
C44 C43 C49 C50 55.5(5) . . . . ?
C48 C43 C49 C50 -60.3(4) . . . . ?
P1 C43 C49 C50 -178.4(3) . . . . ?
C43 C49 C50 C51 62.5(5) . . . . ?
C43 C49 C50 C52 -56.9(6) . . . . ?
C52 C50 C51 C47 58.0(5) . . . . ?
C49 C50 C51 C47 -61.2(5) . . . . ?
C46 C47 C51 C50 -58.8(5) . . . . ?
C48 C47 C51 C50 59.6(5) . . . . ?
C46 C45 C52 C50 59.3(5) . . . . ?
C44 C45 C52 C50 -61.3(5) . . . . ?
C51 C50 C52 C45 -58.3(6) . . . . ?
C49 C50 C52 C45 60.1(6) . . . . ?
C48A C43 C44A C45A 49.2(18) . . . . ?
C49A C43 C44A C45A -60.4(13) . . . . ?
P1 C43 C44A C45A -174.0(8) . . . . ?
C43 C44A C45A C46A -58(2) . . . . ?
C43 C44A C45A C52A 68.5(18) . . . . ?
C52A C45A C46A C47A -59(2) . . . . ?
C44A C45A C46A C47A 69(2) . . . . ?
C45A C46A C47A C51A 62(2) . . . . ?
C45A C46A C47A C48A -61(2) . . . . ?
C46A C47A C48A C43 50(2) . . . . ?
C51A C47A C48A C43 -73(2) . . . . ?
C44A C43 C48A C47A -48(2) . . . . ?
C49A C43 C48A C47A 67.6(18) . . . . ?
P1 C43 C48A C47A 169.2(14) . . . . ?
C44A C43 C49A C50A 60.8(17) . . . . ?
C48A C43 C49A C50A -67.6(18) . . . . ?
P1 C43 C49A C50A -172.7(14) . . . . ?
C43 C49A C50A C52A -50.7(19) . . . . ?
C43 C49A C50A C51A 60(2) . . . . ?
C52A C50A C51A C47A 60.6(18) . . . . ?
C49A C50A C51A C47A -47.5(19) . . . . ?
C46A C47A C51A C50A -65(2) . . . . ?
C48A C47A C51A C50A 59(2) . . . . ?
C51A C50A C52A C45A -61(2) . . . . ?
C49A C50A C52A C45A 50(2) . . . . ?
C46A C45A C52A C50A 62(2) . . . . ?
C44A C45A C52A C50A -67(2) . . . . ?
C56 P1 C53 C54 -19.7(3) . . . . ?
C43 P1 C53 C54 95.6(3) . . . . ?
C33 P1 C53 C54 -137.5(3) . . . . ?
P1 C53 C54 C55 24.3(4) . . . . ?
C53 C54 C55 C60 162.7(3) . . . . ?
C53 C54 C55 C56 -19.4(4) . . . . ?
C60 C55 C56 C57 1.2(4) . . . . ?
C54 C55 C56 C57 -176.7(3) . . . . ?
C60 C55 C56 P1 -177.6(3) . . . . ?
C54 C55 C56 P1 4.5(3) . . . . ?
C53 P1 C56 C57 -169.2(3) . . . . ?
C43 P1 C56 C57 78.6(3) . . . . ?
C33 P1 C56 C57 -57.3(3) . . . . ?
C53 P1 C56 C55 9.4(2) . . . . ?
C43 P1 C56 C55 -102.8(2) . . . . ?
C33 P1 C56 C55 121.2(2) . . . . ?
C55 C56 C57 C58 -0.9(4) . . . . ?
P1 C56 C57 C58 177.5(3) . . . . ?
C55 C56 C57 C61 178.7(3) . . . . ?
P1 C56 C57 C61 -2.9(5) . . . . ?
C56 C57 C58 C59 -0.6(5) . . . . ?
C61 C57 C58 C59 179.8(3) . . . . ?
C57 C58 C59 C60 1.8(6) . . . . ?
C58 C59 C60 C55 -1.5(6) . . . . ?
C56 C55 C60 C59 0.0(5) . . . . ?
C54 C55 C60 C59 177.9(3) . . . . ?
C58 C57 C61 C62 78.1(4) . . . . ?
C56 C57 C61 C62 -101.5(4) . . . . ?
C58 C57 C61 C62A -69.8(8) . . . . ?
C56 C57 C61 C62A 110.6(8) . . . . ?
C58 C57 C61 C66A 112.0(6) . . . . ?
C56 C57 C61 C66A -67.6(6) . . . . ?
C58 C57 C61 C66 -89.4(4) . . . . ?
C56 C57 C61 C66 91.1(4) . . . . ?
C66A C61 C62A C63A 0.0 . . . . ?
C57 C61 C62A C63A -178.0(6) . . . . ?
C66A C61 C62A Cl1A 178.8(9) . . . . ?
C57 C61 C62A Cl1A 0.8(12) . . . . ?
C61 C62A C63A C64A 0.0 . . . . ?
Cl1A C62A C63A C64A -178.7(10) . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C64A C65A C66A C61 0.0 . . . . ?
C62A C61 C66A C65A 0.0 . . . . ?
C57 C61 C66A C65A 178.5(4) . . . . ?
C66 C61 C62 C63 -11.0(7) . . . . ?
C57 C61 C62 C63 -178.4(4) . . . . ?
C66 C61 C62 Cl1 168.2(4) . . . . ?
C57 C61 C62 Cl1 0.8(6) . . . . ?
C61 C62 C63 C64 4.6(8) . . . . ?
Cl1 C62 C63 C64 -174.6(5) . . . . ?
C62 C63 C64 C65 3.6(9) . . . . ?
C63 C64 C65 C66 -5.2(9) . . . . ?
C64 C65 C66 C61 -1.2(8) . . . . ?
C62 C61 C66 C65 9.4(7) . . . . ?
C57 C61 C66 C65 177.0(4) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
B1 C1 C2 C3 -174.8(2) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C1 C2 C3 C7 -179.4(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C7 C3 C4 C5 -179.9(3) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C3 C4 C5 C8 179.5(3) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C8 C5 C6 C1 -179.7(3) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
B1 C1 C6 C5 174.5(2) . . . . ?
C4 C3 C7 F2 112.2(4) . . . . ?
C2 C3 C7 F2 -67.3(4) . . . . ?
C4 C3 C7 F1 -126.2(4) . . . . ?
C2 C3 C7 F1 54.3(4) . . . . ?
C4 C3 C7 F3 -10.6(5) . . . . ?
C2 C3 C7 F3 169.9(3) . . . . ?
C4 C5 C8 F5 123.1(4) . . . . ?
C6 C5 C8 F5 -57.2(4) . . . . ?
C4 C5 C8 F4 -0.7(5) . . . . ?
C6 C5 C8 F4 179.0(3) . . . . ?
C4 C5 C8 F6 -119.9(4) . . . . ?
C6 C5 C8 F6 59.8(4) . . . . ?
C14 C9 C10 C11 0.9(4) . . . . ?
B1 C9 C10 C11 173.3(3) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C9 C10 C11 C15 -176.0(3) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C15 C11 C12 C13 175.0(3) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C11 C12 C13 C16 179.5(3) . . . . ?
C12 C13 C14 C9 0.4(4) . . . . ?
C16 C13 C14 C9 -178.3(3) . . . . ?
C10 C9 C14 C13 -1.3(4) . . . . ?
B1 C9 C14 C13 -173.8(2) . . . . ?
C12 C11 C15 F9 7.1(5) . . . . ?
C10 C11 C15 F9 -176.7(4) . . . . ?
C12 C11 C15 F7 -113.7(4) . . . . ?
C10 C11 C15 F7 62.5(4) . . . . ?
C12 C11 C15 F8 130.3(3) . . . . ?
C10 C11 C15 F8 -53.5(4) . . . . ?
C12 C13 C16 F12 135.6(4) . . . . ?
C14 C13 C16 F12 -45.6(5) . . . . ?
C12 C13 C16 F11 16.2(5) . . . . ?
C14 C13 C16 F11 -165.0(3) . . . . ?
C12 C13 C16 F10 -103.9(4) . . . . ?
C14 C13 C16 F10 74.9(5) . . . . ?
C22 C17 C18 C19 -0.8(4) . . . . ?
B1 C17 C18 C19 173.1(3) . . . . ?
C17 C18 C19 C20 1.1(5) . . . . ?
C17 C18 C19 C23 177.7(3) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C23 C19 C20 C21 -177.1(3) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C19 C20 C21 C24 178.4(3) . . . . ?
C20 C21 C22 C17 0.6(5) . . . . ?
C24 C21 C22 C17 -178.2(3) . . . . ?
C18 C17 C22 C21 0.0(4) . . . . ?
B1 C17 C22 C21 -173.7(3) . . . . ?
C20 C19 C23 F15 -136.7(4) . . . . ?
C18 C19 C23 F15 46.6(5) . . . . ?
C20 C19 C23 F14 -12.0(5) . . . . ?
C18 C19 C23 F14 171.3(3) . . . . ?
C20 C19 C23 F13 105.9(4) . . . . ?
C18 C19 C23 F13 -70.8(4) . . . . ?
C20 C21 C24 F16 105.9(5) . . . . ?
C22 C21 C24 F16 -75.4(5) . . . . ?
C20 C21 C24 F17 -14.6(5) . . . . ?
C22 C21 C24 F17 164.2(4) . . . . ?
C20 C21 C24 F18 -135.6(4) . . . . ?
C22 C21 C24 F18 43.2(5) . . . . ?
C20 C21 C24 F17A -93.2(7) . . . . ?
C22 C21 C24 F17A 85.5(7) . . . . ?
C20 C21 C24 F18A 146.4(6) . . . . ?
C22 C21 C24 F18A -34.8(7) . . . . ?
C20 C21 C24 F16A 26.2(7) . . . . ?
C22 C21 C24 F16A -155.0(6) . . . . ?
C30 C25 C26 C27 0.1(4) . . . . ?
B1 C25 C26 C27 172.6(2) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C25 C26 C27 C31 -177.9(3) . . . . ?
C26 C27 C28 C29 -1.3(5) . . . . ?
C31 C27 C28 C29 177.5(3) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C27 C28 C29 C32 -179.9(3) . . . . ?
C28 C29 C30 C25 0.5(5) . . . . ?
C32 C29 C30 C25 -179.0(3) . . . . ?
C26 C25 C30 C29 -0.8(4) . . . . ?
B1 C25 C30 C29 -173.3(3) . . . . ?
C28 C27 C31 F19 12.4(5) . . . . ?
C26 C27 C31 F19 -168.8(3) . . . . ?
C28 C27 C31 F21 -108.1(3) . . . . ?
C26 C27 C31 F21 70.7(4) . . . . ?
C28 C27 C31 F20 133.4(3) . . . . ?
C26 C27 C31 F20 -47.7(4) . . . . ?
C28 C29 C32 F22 13.9(7) . . . . ?
C30 C29 C32 F22 -166.6(6) . . . . ?
C28 C29 C32 F23A -169.7(5) . . . . ?
C30 C29 C32 F23A 9.8(6) . . . . ?
C28 C29 C32 F24 140.9(6) . . . . ?
C30 C29 C32 F24 -39.6(6) . . . . ?
C28 C29 C32 F22A -44.1(6) . . . . ?
C30 C29 C32 F22A 135.4(5) . . . . ?
C28 C29 C32 F23 -104.1(6) . . . . ?
C30 C29 C32 F23 75.4(6) . . . . ?
C28 C29 C32 F24A 71.3(5) . . . . ?
C30 C29 C32 F24A -109.2(5) . . . . ?
C2 C1 B1 C9 -142.5(2) . . . . ?
C6 C1 B1 C9 44.2(3) . . . . ?
C2 C1 B1 C25 -26.4(3) . . . . ?
C6 C1 B1 C25 160.3(2) . . . . ?
C2 C1 B1 C17 95.9(3) . . . . ?
C6 C1 B1 C17 -77.4(3) . . . . ?
C10 C9 B1 C1 26.2(4) . . . . ?
C14 C9 B1 C1 -161.8(2) . . . . ?
C10 C9 B1 C25 -95.5(3) . . . . ?
C14 C9 B1 C25 76.5(3) . . . . ?
C10 C9 B1 C17 142.7(3) . . . . ?
C14 C9 B1 C17 -45.4(3) . . . . ?
C30 C25 B1 C1 -43.1(3) . . . . ?
C26 C25 B1 C1 144.9(2) . . . . ?
C30 C25 B1 C9 78.8(3) . . . . ?
C26 C25 B1 C9 -93.2(3) . . . . ?
C30 C25 B1 C17 -159.9(2) . . . . ?
C26 C25 B1 C17 28.1(3) . . . . ?
C18 C17 B1 C1 -75.8(3) . . . . ?
C22 C17 B1 C1 97.6(3) . . . . ?
C18 C17 B1 C9 162.1(2) . . . . ?
C22 C17 B1 C9 -24.5(3) . . . . ?
C18 C17 B1 C25 46.2(3) . . . . ?
C22 C17 B1 C25 -140.4(3) . . . . ?




#   End of CIF   ============================================================
####################################################################### 
# 
# 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_NV1809
_database_code_depnum_ccdc_archive 'CCDC 2065063'
loop_
_audit_author_name
_audit_author_address
'Anthony Linden'
;UZH
Switzerland
;
_audit_update_record             
;
2021-02-25 deposited with the CCDC.	2021-10-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_NV1809              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note  
RESPONSE: Two quite long unit cell axes cause some reflections to appear 
at low angles that are inside the dual source beam stop mask.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C42 H52 Au Cl2 P2 +), 2(Cl -) 3(C H Cl3)'
_chemical_formula_sum            'C87 H107 Au2 Cl15 P4'
_chemical_formula_weight         2202.28

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   23.48871(18)
_cell_length_b                   14.95860(11)
_cell_length_c                   29.4123(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.8634(9)
_cell_angle_gamma                90
_cell_volume                     9779.22(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    36724
_cell_measurement_theta_min      2.9240
_cell_measurement_theta_max      28.3900

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0866
1 0 0 0.1100
-1 0 0 0.0695
0 1 5 0.0858
0 0 -1 0.0997
-2 -5 0 0.0860
1 5 -1 0.0747
1 -5 1 0.0799
-1 0 1 0.0834
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9995 0.0003 -0.9994 -0.0127 0.0292 0.0112
1.0000 0.0004 -0.0003 0.0067 0.0194 0.0244
-1.0000 -0.0004 0.0003 -0.0067 -0.0194 -0.0244
0.0017 1.0000 4.9960 0.0663 -0.0730 0.0935
-0.0005 -0.0000 -0.9991 -0.0194 0.0099 -0.0132
-1.9968 -4.9997 -0.0018 0.1399 0.0799 -0.1853
0.9964 4.9993 -0.9970 -0.1660 -0.0894 0.1476
1.0036 -4.9986 0.9963 0.1795 0.1282 -0.0988
-0.9995 -0.0003 0.9994 0.0127 -0.0292 -0.0112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             4408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    3.513
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model 
plus an empirical absorption correction using spherical harmonics, 
implemented in the SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_oxdiff_exptl_absorpt_empirical_full_min 0.923
_oxdiff_exptl_absorpt_empirical_full_max 1.112
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
Data collection and full structure determination
done by Prof. Anthony Linden: anthony.linden@chem.uzh.ch

Solvent used: chloroform / hexane
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 547
Seconds exposure per frame: 12.5
Degrees rotation per frame: 1.0
Crystal-detector distance (mm): 65.0
Client: Helene Beucher
Sample code: BEU-BH-27  (NV1809)
;

_diffrn_ambient_temperature      160(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle κ-geometry diffractometer'
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Atlas CCD area detector on \k goniostat'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            124382
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.664
_diffrn_reflns_theta_max         29.948
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26513
_reflns_number_gt                18897
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
'CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2018 and PLATON (Spek, 2015)'

_refine_special_details          
;
The asymmetric unit contains two mononuclear bisphosphinogold(I) cations, 
two chloride anions and three molecules of CHCl3, two of which are 
disordered.  Two sets of positions were defined for the Cl-atoms of the 
two disordered solvent molecules and the site occupation factors of the 
major orientations of these molecules refined to 0.548(10) and 0.572(10) 
for the solvent molecules containing atoms C(44) and C(45), respectively. 
Similarity restraints were applied to the C-Cl bond lengths involving 
all disordered Cl-atoms, while neighbouring atoms within and between 
each orientation of the disordered CHCl3 molecules were restrained to 
have similar atomic displacement parameters.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0315P)²+19.1876P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26513
_refine_ls_number_parameters     1053
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.386
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.109

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 0.83309(2) 0.27359(2) 0.66938(2) 0.03608(5) Uani 1 1 d . . . . .
Cl1 Cl 0.48550(6) 0.08029(10) 0.41697(5) 0.0656(4) Uani 1 1 d . . . . .
Cl2 Cl 1.12103(9) 0.40058(15) 0.98353(7) 0.1125(7) Uani 1 1 d . . . . .
P1 P 0.78187(4) 0.36750(7) 0.60733(4) 0.0315(2) Uani 1 1 d . . . . .
P2 P 0.89668(4) 0.17569(7) 0.72307(4) 0.0370(2) Uani 1 1 d . . . . .
C1 C 0.69976(16) 0.3570(3) 0.59162(15) 0.0328(8) Uani 1 1 d . . . . .
H1A H 0.688461 0.374067 0.620078 0.039 Uiso 1 1 calc R U . . .
H1B H 0.680808 0.400720 0.565917 0.039 Uiso 1 1 calc R U . . .
C2 C 0.67331(16) 0.2663(2) 0.57503(14) 0.0301(8) Uani 1 1 d . . . . .
C3 C 0.68962(18) 0.1903(3) 0.60553(15) 0.0373(9) Uani 1 1 d . . . . .
H3 H 0.719831 0.197009 0.635925 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6636(2) 0.1073(3) 0.59302(17) 0.0447(10) Uani 1 1 d . . . . .
H4 H 0.677251 0.058757 0.614627 0.054 Uiso 1 1 calc R U . . .
C5 C 0.6173(2) 0.0924(3) 0.54904(17) 0.0452(11) Uani 1 1 d . . . . .
H5 H 0.598581 0.035825 0.540459 0.054 Uiso 1 1 calc R U . . .
C6 C 0.60154(17) 0.1650(3) 0.51994(15) 0.0387(9) Uani 1 1 d . . . . .
C7 C 0.56191(17) 0.2016(3) 0.47328(15) 0.0381(9) Uani 1 1 d . . . . .
C8 C 0.51835(19) 0.1856(3) 0.43091(17) 0.0465(11) Uani 1 1 d . . . . .
C9 C 0.5015(2) 0.2564(4) 0.39848(18) 0.0576(13) Uani 1 1 d . . . . .
H9 H 0.471262 0.247532 0.368280 0.069 Uiso 1 1 calc R U . . .
C10 C 0.5281(2) 0.3389(4) 0.40973(18) 0.0597(13) Uani 1 1 d . . . . .
H10 H 0.515497 0.385662 0.386824 0.072 Uiso 1 1 calc R U . . .
C11 C 0.5736(2) 0.3573(3) 0.45416(16) 0.0482(11) Uani 1 1 d . . . . .
H11 H 0.591752 0.414483 0.461762 0.058 Uiso 1 1 calc R U . . .
C12 C 0.58913(17) 0.2871(3) 0.48483(15) 0.0370(9) Uani 1 1 d . . . . .
C13 C 0.62925(17) 0.2501(3) 0.53221(15) 0.0335(9) Uani 1 1 d . . . . .
C14 C 0.79968(19) 0.3438(3) 0.55092(16) 0.0456(11) Uani 1 1 d . . . . .
C15 C 0.7537(2) 0.3833(4) 0.50634(17) 0.0595(13) Uani 1 1 d . . . . .
H15A H 0.713837 0.358345 0.502661 0.089 Uiso 1 1 calc R U . . .
H15B H 0.765007 0.368644 0.477956 0.089 Uiso 1 1 calc R U . . .
H15C H 0.752502 0.448412 0.509732 0.089 Uiso 1 1 calc R U . . .
C16 C 0.8014(2) 0.2422(3) 0.54538(18) 0.0534(12) Uani 1 1 d . . . . .
H16A H 0.832225 0.216854 0.573380 0.080 Uiso 1 1 calc R U . . .
H16B H 0.811147 0.227859 0.516213 0.080 Uiso 1 1 calc R U . . .
H16C H 0.762086 0.216966 0.542982 0.080 Uiso 1 1 calc R U . . .
C17 C 0.8627(2) 0.3803(4) 0.5561(2) 0.0696(17) Uani 1 1 d . . . . .
H17A H 0.862265 0.445691 0.557769 0.104 Uiso 1 1 calc R U . . .
H17B H 0.874292 0.361751 0.528387 0.104 Uiso 1 1 calc R U . . .
H17C H 0.891816 0.356605 0.585621 0.104 Uiso 1 1 calc R U . . .
C18 C 0.79716(18) 0.4866(3) 0.62751(15) 0.0370(9) Uani 1 1 d . . . . .
C19 C 0.86471(19) 0.4986(3) 0.65437(17) 0.0498(11) Uani 1 1 d . . . . .
H19A H 0.877416 0.456357 0.681225 0.075 Uiso 1 1 calc R U . . .
H19B H 0.872276 0.559865 0.666702 0.075 Uiso 1 1 calc R U . . .
H19C H 0.887492 0.487358 0.632311 0.075 Uiso 1 1 calc R U . . .
C20 C 0.7642(2) 0.5024(3) 0.66423(16) 0.0450(10) Uani 1 1 d . . . . .
H20A H 0.720929 0.508037 0.647365 0.067 Uiso 1 1 calc R U . . .
H20B H 0.779189 0.557409 0.682194 0.067 Uiso 1 1 calc R U . . .
H20C H 0.771479 0.451772 0.686539 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7765(2) 0.5556(3) 0.58761(18) 0.0517(12) Uani 1 1 d . . . . .
H21A H 0.800702 0.550033 0.566137 0.078 Uiso 1 1 calc R U . . .
H21B H 0.781528 0.615689 0.601628 0.078 Uiso 1 1 calc R U . . .
H21C H 0.734036 0.545569 0.569350 0.078 Uiso 1 1 calc R U . . .
C22 C 0.89617(18) 0.1902(3) 0.78516(16) 0.0428(10) Uani 1 1 d . . . . .
H22A H 0.853975 0.186061 0.784842 0.051 Uiso 1 1 calc R U . . .
H22B H 0.918377 0.139485 0.804572 0.051 Uiso 1 1 calc R U . . .
C23 C 0.92274(17) 0.2760(3) 0.81036(16) 0.0380(9) Uani 1 1 d . . . . .
C24 C 0.89876(18) 0.3611(3) 0.79333(16) 0.0416(10) Uani 1 1 d . . . . .
H24 H 0.865380 0.364449 0.764615 0.050 Uiso 1 1 calc R U . . .
C25 C 0.9220(2) 0.4392(3) 0.81686(18) 0.0481(11) Uani 1 1 d . . . . .
H25 H 0.904257 0.494513 0.803844 0.058 Uiso 1 1 calc R U . . .
C26 C 0.9718(2) 0.4394(3) 0.85999(18) 0.0504(12) Uani 1 1 d . . . . .
H26 H 0.988070 0.493027 0.876412 0.060 Uiso 1 1 calc R U . . .
C27 C 0.9943(2) 0.3582(3) 0.87596(17) 0.0487(11) Uani 1 1 d . . . . .
C28 C 1.0396(2) 0.3031(4) 0.91445(18) 0.0576(13) Uani 1 1 d . . . . .
C29 C 1.0881(3) 0.3021(5) 0.9556(2) 0.0769(18) Uani 1 1 d . . . . .
C30 C 1.1105(3) 0.2171(5) 0.9746(2) 0.086(2) Uani 1 1 d . . . . .
H30 H 1.144250 0.213517 1.003118 0.103 Uiso 1 1 calc R U . . .
C31 C 1.0844(3) 0.1412(5) 0.9527(2) 0.0778(19) Uani 1 1 d . . . . .
H31 H 1.100159 0.085542 0.966741 0.093 Uiso 1 1 calc R U . . .
C32 C 1.0346(2) 0.1405(4) 0.90968(18) 0.0619(14) Uani 1 1 d . . . . .
H32 H 1.016671 0.086548 0.894674 0.074 Uiso 1 1 calc R U . . .
C33 C 1.0142(2) 0.2228(3) 0.89132(17) 0.0519(12) Uani 1 1 d . . . . .
C34 C 0.96945(19) 0.2780(3) 0.85237(16) 0.0433(10) Uani 1 1 d . . . . .
C35 C 0.97543(17) 0.1911(3) 0.72277(17) 0.0444(11) Uani 1 1 d . . . . .
C36 C 0.98949(19) 0.2913(3) 0.72532(18) 0.0495(11) Uani 1 1 d . . . . .
H36A H 0.959161 0.322202 0.699126 0.074 Uiso 1 1 calc R U . . .
H36B H 1.029373 0.300640 0.722241 0.074 Uiso 1 1 calc R U . . .
H36C H 0.988936 0.315036 0.756219 0.074 Uiso 1 1 calc R U . . .
C37 C 1.02262(19) 0.1442(4) 0.76493(19) 0.0600(14) Uani 1 1 d . . . . .
H37A H 1.018756 0.165231 0.795342 0.090 Uiso 1 1 calc R U . . .
H37B H 1.063027 0.157987 0.764022 0.090 Uiso 1 1 calc R U . . .
H37C H 1.016122 0.079402 0.762241 0.090 Uiso 1 1 calc R U . . .
C38 C 0.9797(2) 0.1564(4) 0.67533(19) 0.0615(14) Uani 1 1 d . . . . .
H38A H 0.975317 0.091256 0.674168 0.092 Uiso 1 1 calc R U . . .
H38B H 1.018965 0.172526 0.672630 0.092 Uiso 1 1 calc R U . . .
H38C H 0.947708 0.183205 0.648646 0.092 Uiso 1 1 calc R U . . .
C39 C 0.86782(19) 0.0580(3) 0.70810(19) 0.0492(12) Uani 1 1 d . . . . .
C40 C 0.9135(2) -0.0144(3) 0.7335(2) 0.0648(15) Uani 1 1 d . . . . .
H40A H 0.947239 -0.014016 0.720777 0.097 Uiso 1 1 calc R U . . .
H40B H 0.893930 -0.073105 0.727855 0.097 Uiso 1 1 calc R U . . .
H40C H 0.928439 -0.002257 0.768104 0.097 Uiso 1 1 calc R U . . .
C41 C 0.8479(2) 0.0442(3) 0.6535(2) 0.0658(15) Uani 1 1 d . . . . .
H41A H 0.818169 0.089883 0.637654 0.099 Uiso 1 1 calc R U . . .
H41B H 0.829824 -0.015248 0.645571 0.099 Uiso 1 1 calc R U . . .
H41C H 0.882826 0.049116 0.642385 0.099 Uiso 1 1 calc R U . . .
C42 C 0.8123(2) 0.0497(3) 0.7247(2) 0.0605(14) Uani 1 1 d . . . . .
H42A H 0.825250 0.047338 0.759915 0.091 Uiso 1 1 calc R U . . .
H42B H 0.790332 -0.005146 0.711509 0.091 Uiso 1 1 calc R U . . .
H42C H 0.786019 0.101481 0.713409 0.091 Uiso 1 1 calc R U . . .
Au2 Au 0.64763(2) 0.28938(2) 0.78172(2) 0.03372(5) Uani 1 1 d . . . . .
Cl3 Cl 0.39015(6) 0.40844(11) 0.45801(5) 0.0743(4) Uani 1 1 d . . . . .
Cl4 Cl 1.00451(6) 0.11043(14) 1.03700(6) 0.0937(6) Uani 1 1 d . . . . .
P3 P 0.58178(4) 0.19196(7) 0.72922(4) 0.0317(2) Uani 1 1 d . . . . .
P4 P 0.70845(4) 0.38715(6) 0.83745(4) 0.0293(2) Uani 1 1 d . . . . .
C51 C 0.58954(18) 0.1964(3) 0.66908(15) 0.0374(9) Uani 1 1 d . . . . .
H51A H 0.632525 0.187297 0.672652 0.045 Uiso 1 1 calc R U . . .
H51B H 0.567014 0.145313 0.650290 0.045 Uiso 1 1 calc R U . . .
C52 C 0.56868(17) 0.2801(3) 0.64002(16) 0.0374(9) Uani 1 1 d . . . . .
C53 C 0.59639(18) 0.3643(3) 0.65521(17) 0.0438(11) Uani 1 1 d . . . . .
H53 H 0.628346 0.368148 0.684824 0.053 Uiso 1 1 calc R U . . .
C54 C 0.5779(2) 0.4408(3) 0.62783(19) 0.0530(12) Uani 1 1 d . . . . .
H54 H 0.597078 0.495822 0.639803 0.064 Uiso 1 1 calc R U . . .
C55 C 0.53174(19) 0.4405(3) 0.58290(19) 0.0507(12) Uani 1 1 d . . . . .
H55 H 0.519399 0.493043 0.564169 0.061 Uiso 1 1 calc R U . . .
C56 C 0.50656(18) 0.3601(3) 0.56865(17) 0.0443(11) Uani 1 1 d . . . . .
C57 C 0.4596(2) 0.3080(3) 0.53136(17) 0.0475(11) Uani 1 1 d . . . . .
C58 C 0.4128(2) 0.3098(4) 0.48995(18) 0.0545(13) Uani 1 1 d . . . . .
C59 C 0.3819(3) 0.2301(4) 0.47477(18) 0.0658(15) Uani 1 1 d . . . . .
H59 H 0.348950 0.229052 0.445721 0.079 Uiso 1 1 calc R U . . .
C60 C 0.3983(3) 0.1530(4) 0.5010(2) 0.0693(16) Uani 1 1 d . . . . .
H60 H 0.376472 0.099533 0.489607 0.083 Uiso 1 1 calc R U . . .
C61 C 0.4472(2) 0.1511(4) 0.54483(19) 0.0615(14) Uani 1 1 d . . . . .
H61 H 0.458370 0.098009 0.563257 0.074 Uiso 1 1 calc R U . . .
C62 C 0.4769(2) 0.2289(3) 0.55886(17) 0.0465(11) Uani 1 1 d . . . . .
C63 C 0.52448(19) 0.2808(3) 0.59653(16) 0.0407(10) Uani 1 1 d . . . . .
C64 C 0.50182(16) 0.2189(3) 0.72306(15) 0.0364(9) Uani 1 1 d . . . . .
C65 C 0.49489(17) 0.3214(3) 0.72010(17) 0.0451(11) Uani 1 1 d . . . . .
H65A H 0.521406 0.348310 0.749771 0.068 Uiso 1 1 calc R U . . .
H65B H 0.453054 0.337390 0.715951 0.068 Uiso 1 1 calc R U . . .
H65C H 0.505808 0.343630 0.692679 0.068 Uiso 1 1 calc R U . . .
C66 C 0.45680(17) 0.1785(3) 0.67756(15) 0.0419(10) Uani 1 1 d . . . . .
H66A H 0.463861 0.203740 0.649108 0.063 Uiso 1 1 calc R U . . .
H66B H 0.415708 0.192417 0.676714 0.063 Uiso 1 1 calc R U . . .
H66C H 0.462123 0.113471 0.677833 0.063 Uiso 1 1 calc R U . . .
C67 C 0.48760(19) 0.1874(3) 0.76769(16) 0.0489(11) Uani 1 1 d . . . . .
H67A H 0.487404 0.121950 0.768533 0.073 Uiso 1 1 calc R U . . .
H67B H 0.448011 0.210034 0.766572 0.073 Uiso 1 1 calc R U . . .
H67C H 0.518285 0.210187 0.796556 0.073 Uiso 1 1 calc R U . . .
C68 C 0.60428(18) 0.0737(3) 0.74816(15) 0.0387(9) Uani 1 1 d . . . . .
C69 C 0.5583(2) 0.0044(3) 0.72011(17) 0.0503(12) Uani 1 1 d . . . . .
H69A H 0.521254 0.010279 0.728358 0.075 Uiso 1 1 calc R U . . .
H69B H 0.574865 -0.055824 0.728457 0.075 Uiso 1 1 calc R U . . .
H69C H 0.549368 0.014275 0.685567 0.075 Uiso 1 1 calc R U . . .
C70 C 0.6156(2) 0.0625(3) 0.80200(16) 0.0515(12) Uani 1 1 d . . . . .
H70A H 0.644458 0.107776 0.819682 0.077 Uiso 1 1 calc R U . . .
H70B H 0.631949 0.002770 0.812080 0.077 Uiso 1 1 calc R U . . .
H70C H 0.577665 0.069824 0.808766 0.077 Uiso 1 1 calc R U . . .
C71 C 0.66425(19) 0.0569(3) 0.73899(18) 0.0475(11) Uani 1 1 d . . . . .
H71A H 0.656985 0.051892 0.704352 0.071 Uiso 1 1 calc R U . . .
H71B H 0.682211 0.001255 0.754841 0.071 Uiso 1 1 calc R U . . .
H71C H 0.691750 0.106772 0.751945 0.071 Uiso 1 1 calc R U . . .
C72 C 0.78881(15) 0.3608(3) 0.85005(15) 0.0326(8) Uani 1 1 d . . . . .
H72A H 0.797822 0.366347 0.819531 0.039 Uiso 1 1 calc R U . . .
H72B H 0.812560 0.407238 0.872084 0.039 Uiso 1 1 calc R U . . .
C73 C 0.81125(16) 0.2713(3) 0.87138(15) 0.0341(9) Uani 1 1 d . . . . .
C74 C 0.78802(18) 0.1896(3) 0.84828(16) 0.0395(10) Uani 1 1 d . . . . .
H74 H 0.755399 0.191862 0.819014 0.047 Uiso 1 1 calc R U . . .
C75 C 0.81056(19) 0.1071(3) 0.86630(17) 0.0460(11) Uani 1 1 d . . . . .
H75 H 0.792555 0.054752 0.849377 0.055 Uiso 1 1 calc R U . . .
C76 C 0.8596(2) 0.0980(3) 0.90914(18) 0.0506(12) Uani 1 1 d . . . . .
H76 H 0.875276 0.041418 0.921822 0.061 Uiso 1 1 calc R U . . .
C77 C 0.88258(17) 0.1757(3) 0.93075(16) 0.0430(10) Uani 1 1 d . . . . .
C78 C 0.92882(19) 0.2213(4) 0.97175(17) 0.0509(12) Uani 1 1 d . . . . .
C79 C 0.9762(2) 0.2136(4) 1.0137(2) 0.0657(16) Uani 1 1 d . . . . .
C80 C 0.9996(3) 0.2944(6) 1.0375(2) 0.084(2) Uani 1 1 d . . . . .
H80 H 1.032221 0.291930 1.066794 0.101 Uiso 1 1 calc R U . . .
C81 C 0.9767(2) 0.3754(5) 1.0198(2) 0.0789(19) Uani 1 1 d . . . . .
H81 H 0.994021 0.427752 1.037044 0.095 Uiso 1 1 calc R U . . .
C82 C 0.9277(2) 0.3845(4) 0.97629(18) 0.0585(13) Uani 1 1 d . . . . .
H82 H 0.911817 0.441118 0.963796 0.070 Uiso 1 1 calc R U . . .
C83 C 0.90539(18) 0.3069(3) 0.95398(16) 0.0466(11) Uani 1 1 d . . . . .
C84 C 0.85889(17) 0.2606(3) 0.91280(15) 0.0372(9) Uani 1 1 d . . . . .
C85 C 0.69310(19) 0.3830(3) 0.89612(16) 0.0410(10) Uani 1 1 d . . . . .
C86 C 0.7438(2) 0.4236(3) 0.93778(16) 0.0528(12) Uani 1 1 d . . . . .
H86A H 0.781331 0.391416 0.941504 0.079 Uiso 1 1 calc R U . . .
H86B H 0.733602 0.418713 0.967479 0.079 Uiso 1 1 calc R U . . .
H86C H 0.748789 0.486760 0.931014 0.079 Uiso 1 1 calc R U . . .
C87 C 0.6856(2) 0.2837(3) 0.90720(18) 0.0509(12) Uani 1 1 d . . . . .
H87A H 0.652165 0.257851 0.881269 0.076 Uiso 1 1 calc R U . . .
H87B H 0.677075 0.278981 0.937607 0.076 Uiso 1 1 calc R U . . .
H87C H 0.722732 0.251263 0.909756 0.076 Uiso 1 1 calc R U . . .
C88 C 0.6331(2) 0.4300(4) 0.89122(19) 0.0574(13) Uani 1 1 d . . . . .
H88A H 0.636744 0.494024 0.885592 0.086 Uiso 1 1 calc R U . . .
H88B H 0.623095 0.421732 0.920827 0.086 Uiso 1 1 calc R U . . .
H88C H 0.601120 0.404247 0.864108 0.086 Uiso 1 1 calc R U . . .
C89 C 0.70108(17) 0.5029(3) 0.81176(15) 0.0347(9) Uani 1 1 d . . . . .
C90 C 0.7354(2) 0.5054(3) 0.77511(16) 0.0429(10) Uani 1 1 d . . . . .
H90A H 0.778807 0.503112 0.792180 0.064 Uiso 1 1 calc R U . . .
H90B H 0.725647 0.560730 0.756365 0.064 Uiso 1 1 calc R U . . .
H90C H 0.723684 0.453887 0.753484 0.064 Uiso 1 1 calc R U . . .
C91 C 0.63481(19) 0.5202(3) 0.78364(17) 0.0483(11) Uani 1 1 d . . . . .
H91A H 0.621454 0.478477 0.756581 0.072 Uiso 1 1 calc R U . . .
H91B H 0.630016 0.581723 0.771496 0.072 Uiso 1 1 calc R U . . .
H91C H 0.610529 0.511611 0.804832 0.072 Uiso 1 1 calc R U . . .
C92 C 0.7254(2) 0.5767(3) 0.84856(17) 0.0487(11) Uani 1 1 d . . . . .
H92A H 0.701463 0.579541 0.870327 0.073 Uiso 1 1 calc R U . . .
H92B H 0.722918 0.634099 0.831962 0.073 Uiso 1 1 calc R U . . .
H92C H 0.767443 0.564004 0.867068 0.073 Uiso 1 1 calc R U . . .
Cl5 Cl 0.74592(4) 0.28042(6) 0.72540(3) 0.0336(2) Uani 1 1 d . . . . .
Cl6 Cl 0.32129(5) 0.30935(8) 0.71032(4) 0.0495(3) Uani 1 1 d . . . . .
Cl7 Cl 0.37966(9) 0.40817(14) 0.59632(7) 0.1016(6) Uani 1 1 d . . . . .
Cl8 Cl 0.29734(11) 0.26480(15) 0.55860(9) 0.1199(7) Uani 1 1 d . . . . .
Cl9 Cl 0.25252(11) 0.43448(17) 0.57750(9) 0.1405(10) Uani 1 1 d . . . . .
C43 C 0.3117(2) 0.3601(4) 0.5956(2) 0.0669(15) Uani 1 1 d . . . . .
H43 H 0.315987 0.340480 0.629030 0.080 Uiso 1 1 calc R U . . .
Cl10 Cl 0.1642(4) 0.2651(8) 0.60321(16) 0.106(3) Uani 0.548(10) 1 d D U P A 1
Cl11 Cl 0.1412(3) 0.1842(3) 0.6811(3) 0.1023(19) Uani 0.548(10) 1 d D U P A 1
Cl12 Cl 0.1346(8) 0.3743(7) 0.6736(5) 0.097(3) Uani 0.548(10) 1 d D U P A 1
Cl13 Cl 0.1330(11) 0.3800(9) 0.6577(7) 0.106(3) Uani 0.452(10) 1 d D U P A 2
Cl14 Cl 0.1606(3) 0.2081(6) 0.7071(3) 0.115(2) Uani 0.452(10) 1 d D U P A 2
Cl15 Cl 0.1537(5) 0.2309(9) 0.6074(2) 0.120(3) Uani 0.452(10) 1 d D U P A 2
C44 C 0.17245(19) 0.27947(19) 0.66407(12) 0.0595(14) Uani 1 1 d D . . . .
H441 H 0.216106 0.283793 0.683265 0.071 Uiso 0.548(10) 1 calc R U P A 1
H442 H 0.216323 0.294170 0.674521 0.071 Uiso 0.452(10) 1 calc R U P A 2
Cl16 Cl 0.3420(3) 0.3723(4) 0.8494(2) 0.0817(16) Uani 0.572(10) 1 d D U P B 1
Cl17 Cl 0.3401(9) 0.1922(8) 0.8367(10) 0.079(3) Uani 0.572(10) 1 d D U P B 1
Cl18 Cl 0.2287(2) 0.2798(4) 0.8274(3) 0.1031(17) Uani 0.572(10) 1 d D U P B 1
Cl19 Cl 0.21944(18) 0.2673(6) 0.7988(4) 0.110(2) Uani 0.428(10) 1 d D U P B 2
Cl20 Cl 0.3162(5) 0.3810(5) 0.8523(3) 0.092(2) Uani 0.428(10) 1 d D U P B 2
Cl21 Cl 0.3334(13) 0.1848(11) 0.8305(14) 0.083(3) Uani 0.428(10) 1 d D U P B 2
C45 C 0.29673(12) 0.28756(18) 0.81485(17) 0.0613(14) Uani 1 1 d D . . . .
H451 H 0.289726 0.296424 0.779762 0.074 Uiso 0.572(10) 1 calc R U P B 1
H452 H 0.303792 0.305660 0.784383 0.074 Uiso 0.428(10) 1 calc R U P B 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 P1 2.3090(11) . ?
Au1 P2 2.3117(11) . ?
Cl1 C8 1.744(5) . ?
Cl2 C29 1.741(7) . ?
P1 C1 1.839(4) . ?
P1 C14 1.872(4) . ?
P1 C18 1.875(4) . ?
P2 C22 1.843(5) . ?
P2 C35 1.867(4) . ?
P2 C39 1.887(4) . ?
C1 C2 1.505(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C13 1.369(5) . ?
C2 C3 1.422(6) . ?
C3 C4 1.380(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.358(6) . ?
C5 H5 0.9500 . ?
C6 C13 1.422(6) . ?
C6 C7 1.491(6) . ?
C7 C8 1.354(6) . ?
C7 C12 1.422(6) . ?
C8 C9 1.394(7) . ?
C9 C10 1.374(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.423(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.354(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.513(6) . ?
C14 C15 1.523(7) . ?
C14 C16 1.530(7) . ?
C14 C17 1.539(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C21 1.520(6) . ?
C18 C20 1.537(6) . ?
C18 C19 1.537(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.513(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C34 1.362(6) . ?
C23 C24 1.416(6) . ?
C24 C25 1.377(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.420(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.348(7) . ?
C26 H26 0.9500 . ?
C27 C34 1.413(6) . ?
C27 C28 1.521(7) . ?
C28 C29 1.367(7) . ?
C28 C33 1.414(7) . ?
C29 C30 1.421(9) . ?
C30 C31 1.351(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.418(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.367(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.524(6) . ?
C35 C38 1.523(7) . ?
C35 C36 1.530(6) . ?
C35 C37 1.540(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C41 1.535(7) . ?
C39 C40 1.538(6) . ?
C39 C42 1.539(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Au2 P4 2.3136(10) . ?
Au2 P3 2.3143(10) . ?
Cl3 C58 1.737(5) . ?
Cl4 C79 1.732(6) . ?
P3 C51 1.837(4) . ?
P3 C64 1.872(4) . ?
P3 C68 1.879(4) . ?
P4 C72 1.845(4) . ?
P4 C89 1.874(4) . ?
P4 C85 1.874(4) . ?
C51 C52 1.506(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C63 1.362(6) . ?
C52 C53 1.421(6) . ?
C53 C54 1.386(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.412(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.346(7) . ?
C55 H55 0.9500 . ?
C56 C63 1.426(6) . ?
C56 C57 1.497(7) . ?
C57 C58 1.352(7) . ?
C57 C62 1.418(6) . ?
C58 C59 1.393(8) . ?
C59 C60 1.371(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.423(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.350(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.510(7) . ?
C64 C67 1.529(6) . ?
C64 C66 1.536(5) . ?
C64 C65 1.541(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C70 1.528(6) . ?
C68 C69 1.532(6) . ?
C68 C71 1.538(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.500(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C84 1.371(5) . ?
C73 C74 1.419(6) . ?
C74 C75 1.380(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.412(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.350(7) . ?
C76 H76 0.9500 . ?
C77 C84 1.419(6) . ?
C77 C78 1.501(7) . ?
C78 C79 1.373(7) . ?
C78 C83 1.424(7) . ?
C79 C80 1.416(9) . ?
C80 C81 1.359(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.425(7) . ?
C81 H81 0.9500 . ?
C82 C83 1.354(7) . ?
C82 H82 0.9500 . ?
C83 C84 1.511(6) . ?
C85 C86 1.531(6) . ?
C85 C88 1.540(6) . ?
C85 C87 1.543(6) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C92 1.523(6) . ?
C89 C91 1.530(5) . ?
C89 C90 1.542(6) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
Cl7 C43 1.745(6) . ?
Cl8 C43 1.759(6) . ?
Cl9 C43 1.724(6) . ?
C43 H43 1.0000 . ?
Cl10 C44 1.750(4) . ?
Cl11 C44 1.749(3) . ?
Cl12 C44 1.743(4) . ?
Cl13 C44 1.744(4) . ?
Cl14 C44 1.745(4) . ?
Cl15 C44 1.740(4) . ?
C44 H441 1.0000 . ?
C44 H442 1.0000 . ?
Cl16 C45 1.752(3) . ?
Cl17 C45 1.749(4) . ?
Cl18 C45 1.756(4) . ?
Cl19 C45 1.748(4) . ?
Cl20 C45 1.746(4) . ?
Cl21 C45 1.749(4) . ?
C45 H451 1.0000 . ?
C45 H452 1.0000 . ?

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 P2 169.04(4) . . ?
C1 P1 C14 106.13(19) . . ?
C1 P1 C18 103.82(18) . . ?
C14 P1 C18 112.7(2) . . ?
C1 P1 Au1 112.50(13) . . ?
C14 P1 Au1 112.13(16) . . ?
C18 P1 Au1 109.28(14) . . ?
C22 P2 C35 108.3(2) . . ?
C22 P2 C39 102.9(2) . . ?
C35 P2 C39 113.3(2) . . ?
C22 P2 Au1 113.13(14) . . ?
C35 P2 Au1 109.92(15) . . ?
C39 P2 Au1 109.13(15) . . ?
C2 C1 P1 116.6(3) . . ?
C2 C1 H1A 108.1 . . ?
P1 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
P1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C13 C2 C3 114.1(4) . . ?
C13 C2 C1 124.6(4) . . ?
C3 C2 C1 121.1(3) . . ?
C4 C3 C2 123.1(4) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 121.9(4) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 115.1(4) . . ?
C6 C5 H5 122.5 . . ?
C4 C5 H5 122.5 . . ?
C5 C6 C13 123.1(4) . . ?
C5 C6 C7 146.6(4) . . ?
C13 C6 C7 90.2(3) . . ?
C8 C7 C12 121.7(4) . . ?
C8 C7 C6 147.6(4) . . ?
C12 C7 C6 90.7(3) . . ?
C7 C8 C9 117.4(5) . . ?
C7 C8 Cl1 121.4(4) . . ?
C9 C8 Cl1 121.3(4) . . ?
C10 C9 C8 120.7(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 122.9(5) . . ?
C9 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C12 C11 C10 115.0(5) . . ?
C12 C11 H11 122.5 . . ?
C10 C11 H11 122.5 . . ?
C11 C12 C7 122.3(4) . . ?
C11 C12 C13 148.3(4) . . ?
C7 C12 C13 89.3(3) . . ?
C2 C13 C6 122.7(4) . . ?
C2 C13 C12 147.5(4) . . ?
C6 C13 C12 89.8(3) . . ?
C15 C14 C16 109.3(4) . . ?
C15 C14 C17 109.9(4) . . ?
C16 C14 C17 107.7(4) . . ?
C15 C14 P1 112.9(3) . . ?
C16 C14 P1 107.7(3) . . ?
C17 C14 P1 109.1(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C20 109.3(4) . . ?
C21 C18 C19 109.6(4) . . ?
C20 C18 C19 106.9(4) . . ?
C21 C18 P1 114.8(3) . . ?
C20 C18 P1 106.3(3) . . ?
C19 C18 P1 109.5(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 P2 116.8(3) . . ?
C23 C22 H22A 108.1 . . ?
P2 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
P2 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C34 C23 C24 114.4(4) . . ?
C34 C23 C22 123.2(4) . . ?
C24 C23 C22 122.4(4) . . ?
C25 C24 C23 122.5(4) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 122.0(4) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C27 C26 C25 115.2(4) . . ?
C27 C26 H26 122.4 . . ?
C25 C26 H26 122.4 . . ?
C26 C27 C34 122.8(4) . . ?
C26 C27 C28 148.1(5) . . ?
C34 C27 C28 89.1(4) . . ?
C29 C28 C33 121.2(5) . . ?
C29 C28 C27 147.8(6) . . ?
C33 C28 C27 91.0(4) . . ?
C28 C29 C30 117.1(6) . . ?
C28 C29 Cl2 121.6(5) . . ?
C30 C29 Cl2 121.3(5) . . ?
C31 C30 C29 120.7(6) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 123.3(6) . . ?
C30 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C33 C32 C31 115.3(6) . . ?
C33 C32 H32 122.3 . . ?
C31 C32 H32 122.3 . . ?
C32 C33 C28 122.4(5) . . ?
C32 C33 C34 148.6(5) . . ?
C28 C33 C34 89.0(4) . . ?
C23 C34 C27 123.2(4) . . ?
C23 C34 C33 145.9(4) . . ?
C27 C34 C33 90.9(4) . . ?
C38 C35 C36 107.5(4) . . ?
C38 C35 C37 109.8(4) . . ?
C36 C35 C37 108.6(4) . . ?
C38 C35 P2 108.8(3) . . ?
C36 C35 P2 108.6(3) . . ?
C37 C35 P2 113.3(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C39 C40 110.1(4) . . ?
C41 C39 C42 108.6(4) . . ?
C40 C39 C42 108.5(4) . . ?
C41 C39 P2 109.6(3) . . ?
C40 C39 P2 113.7(3) . . ?
C42 C39 P2 106.2(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P4 Au2 P3 175.68(4) . . ?
C51 P3 C64 107.94(19) . . ?
C51 P3 C68 102.33(19) . . ?
C64 P3 C68 114.12(18) . . ?
C51 P3 Au2 111.51(14) . . ?
C64 P3 Au2 111.25(14) . . ?
C68 P3 Au2 109.38(13) . . ?
C72 P4 C89 103.50(17) . . ?
C72 P4 C85 107.28(19) . . ?
C89 P4 C85 112.42(19) . . ?
C72 P4 Au2 111.37(13) . . ?
C89 P4 Au2 110.04(14) . . ?
C85 P4 Au2 111.90(14) . . ?
C52 C51 P3 117.4(3) . . ?
C52 C51 H51A 107.9 . . ?
P3 C51 H51A 107.9 . . ?
C52 C51 H51B 107.9 . . ?
P3 C51 H51B 107.9 . . ?
H51A C51 H51B 107.2 . . ?
C63 C52 C53 114.9(4) . . ?
C63 C52 C51 123.3(4) . . ?
C53 C52 C51 121.8(4) . . ?
C54 C53 C52 121.5(4) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C55 122.9(5) . . ?
C53 C54 H54 118.6 . . ?
C55 C54 H54 118.6 . . ?
C56 C55 C54 114.9(4) . . ?
C56 C55 H55 122.5 . . ?
C54 C55 H55 122.5 . . ?
C55 C56 C63 123.1(4) . . ?
C55 C56 C57 146.9(4) . . ?
C63 C56 C57 90.0(4) . . ?
C58 C57 C62 122.0(5) . . ?
C58 C57 C56 147.3(5) . . ?
C62 C57 C56 90.5(4) . . ?
C57 C58 C59 117.3(5) . . ?
C57 C58 Cl3 121.4(5) . . ?
C59 C58 Cl3 121.2(4) . . ?
C60 C59 C58 121.2(5) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C59 C60 C61 121.5(6) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 H60 119.2 . . ?
C62 C61 C60 116.5(5) . . ?
C62 C61 H61 121.7 . . ?
C60 C61 H61 121.7 . . ?
C61 C62 C57 121.4(5) . . ?
C61 C62 C63 148.7(5) . . ?
C57 C62 C63 89.8(4) . . ?
C52 C63 C56 122.7(4) . . ?
C52 C63 C62 147.5(4) . . ?
C56 C63 C62 89.7(4) . . ?
C67 C64 C66 110.3(3) . . ?
C67 C64 C65 107.8(4) . . ?
C66 C64 C65 108.2(3) . . ?
C67 C64 P3 110.0(3) . . ?
C66 C64 P3 112.7(3) . . ?
C65 C64 P3 107.7(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C70 C68 C69 109.9(4) . . ?
C70 C68 C71 107.5(4) . . ?
C69 C68 C71 108.7(4) . . ?
C70 C68 P3 110.4(3) . . ?
C69 C68 P3 113.3(3) . . ?
C71 C68 P3 106.7(3) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 P4 118.2(3) . . ?
C73 C72 H72A 107.8 . . ?
P4 C72 H72A 107.8 . . ?
C73 C72 H72B 107.8 . . ?
P4 C72 H72B 107.8 . . ?
H72A C72 H72B 107.1 . . ?
C84 C73 C74 113.7(4) . . ?
C84 C73 C72 123.5(4) . . ?
C74 C73 C72 122.7(4) . . ?
C75 C74 C73 123.1(4) . . ?
C75 C74 H74 118.4 . . ?
C73 C74 H74 118.4 . . ?
C74 C75 C76 122.0(4) . . ?
C74 C75 H75 119.0 . . ?
C76 C75 H75 119.0 . . ?
C77 C76 C75 115.1(4) . . ?
C77 C76 H76 122.4 . . ?
C75 C76 H76 122.4 . . ?
C76 C77 C84 123.1(4) . . ?
C76 C77 C78 147.7(4) . . ?
C84 C77 C78 89.2(4) . . ?
C79 C78 C83 120.7(5) . . ?
C79 C78 C77 148.1(5) . . ?
C83 C78 C77 91.2(4) . . ?
C78 C79 C80 116.4(5) . . ?
C78 C79 Cl4 121.8(5) . . ?
C80 C79 Cl4 121.8(4) . . ?
C81 C80 C79 121.9(5) . . ?
C81 C80 H80 119.0 . . ?
C79 C80 H80 119.0 . . ?
C80 C81 C82 122.3(6) . . ?
C80 C81 H81 118.8 . . ?
C82 C81 H81 118.8 . . ?
C83 C82 C81 115.3(6) . . ?
C83 C82 H82 122.4 . . ?
C81 C82 H82 122.4 . . ?
C82 C83 C78 123.4(4) . . ?
C82 C83 C84 148.0(5) . . ?
C78 C83 C84 88.6(4) . . ?
C73 C84 C77 123.0(4) . . ?
C73 C84 C83 146.0(4) . . ?
C77 C84 C83 91.0(4) . . ?
C86 C85 C88 110.2(4) . . ?
C86 C85 C87 109.0(4) . . ?
C88 C85 C87 107.2(4) . . ?
C86 C85 P4 113.1(3) . . ?
C88 C85 P4 110.0(3) . . ?
C87 C85 P4 107.2(3) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C92 C89 C91 110.1(3) . . ?
C92 C89 C90 108.6(3) . . ?
C91 C89 C90 106.8(4) . . ?
C92 C89 P4 114.8(3) . . ?
C91 C89 P4 108.7(3) . . ?
C90 C89 P4 107.7(3) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Cl9 C43 Cl7 112.4(3) . . ?
Cl9 C43 Cl8 111.0(3) . . ?
Cl7 C43 Cl8 109.5(3) . . ?
Cl9 C43 H43 107.9 . . ?
Cl7 C43 H43 107.9 . . ?
Cl8 C43 H43 107.9 . . ?
Cl15 C44 Cl13 107.3(8) . . ?
Cl15 C44 Cl14 112.9(5) . . ?
Cl13 C44 Cl14 113.7(7) . . ?
Cl12 C44 Cl11 109.5(6) . . ?
Cl12 C44 Cl10 111.7(6) . . ?
Cl11 C44 Cl10 106.0(4) . . ?
Cl12 C44 H441 109.8 . . ?
Cl11 C44 H441 109.8 . . ?
Cl10 C44 H441 109.8 . . ?
Cl15 C44 H442 107.6 . . ?
Cl13 C44 H442 107.6 . . ?
Cl14 C44 H442 107.6 . . ?
Cl20 C45 Cl19 110.2(4) . . ?
Cl20 C45 Cl21 122.1(13) . . ?
Cl19 C45 Cl21 107.4(11) . . ?
Cl17 C45 Cl16 101.8(8) . . ?
Cl17 C45 Cl18 109.2(9) . . ?
Cl16 C45 Cl18 110.4(3) . . ?
Cl17 C45 H451 111.6 . . ?
Cl16 C45 H451 111.6 . . ?
Cl18 C45 H451 111.6 . . ?
Cl20 C45 H452 105.3 . . ?
Cl19 C45 H452 105.3 . . ?
Cl21 C45 H452 105.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 P1 C1 C2 62.6(4) . . . . ?
C18 P1 C1 C2 -178.4(3) . . . . ?
Au1 P1 C1 C2 -60.4(3) . . . . ?
P1 C1 C2 C13 -124.0(4) . . . . ?
P1 C1 C2 C3 61.2(4) . . . . ?
C13 C2 C3 C4 0.3(6) . . . . ?
C1 C2 C3 C4 175.6(4) . . . . ?
C2 C3 C4 C5 -1.7(7) . . . . ?
C3 C4 C5 C6 1.4(6) . . . . ?
C4 C5 C6 C13 0.2(6) . . . . ?
C4 C5 C6 C7 179.9(6) . . . . ?
C5 C6 C7 C8 -2.0(12) . . . . ?
C13 C6 C7 C8 177.7(6) . . . . ?
C5 C6 C7 C12 -179.6(7) . . . . ?
C13 C6 C7 C12 0.1(3) . . . . ?
C12 C7 C8 C9 0.7(6) . . . . ?
C6 C7 C8 C9 -176.5(6) . . . . ?
C12 C7 C8 Cl1 179.7(3) . . . . ?
C6 C7 C8 Cl1 2.5(9) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
Cl1 C8 C9 C10 -179.4(4) . . . . ?
C8 C9 C10 C11 0.0(8) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C10 C11 C12 C7 0.1(6) . . . . ?
C10 C11 C12 C13 176.4(6) . . . . ?
C8 C7 C12 C11 -0.6(6) . . . . ?
C6 C7 C12 C11 177.9(4) . . . . ?
C8 C7 C12 C13 -178.6(4) . . . . ?
C6 C7 C12 C13 -0.1(3) . . . . ?
C3 C2 C13 C6 1.2(5) . . . . ?
C1 C2 C13 C6 -173.9(3) . . . . ?
C3 C2 C13 C12 178.8(5) . . . . ?
C1 C2 C13 C12 3.7(9) . . . . ?
C5 C6 C13 C2 -1.6(6) . . . . ?
C7 C6 C13 C2 178.6(4) . . . . ?
C5 C6 C13 C12 179.7(4) . . . . ?
C7 C6 C13 C12 -0.1(3) . . . . ?
C11 C12 C13 C2 5.3(12) . . . . ?
C7 C12 C13 C2 -177.8(6) . . . . ?
C11 C12 C13 C6 -176.8(7) . . . . ?
C7 C12 C13 C6 0.1(3) . . . . ?
C1 P1 C14 C15 39.2(4) . . . . ?
C18 P1 C14 C15 -73.8(4) . . . . ?
Au1 P1 C14 C15 162.4(3) . . . . ?
C1 P1 C14 C16 -81.6(3) . . . . ?
C18 P1 C14 C16 165.4(3) . . . . ?
Au1 P1 C14 C16 41.6(3) . . . . ?
C1 P1 C14 C17 161.7(4) . . . . ?
C18 P1 C14 C17 48.7(4) . . . . ?
Au1 P1 C14 C17 -75.1(4) . . . . ?
C1 P1 C18 C21 -71.3(3) . . . . ?
C14 P1 C18 C21 43.1(4) . . . . ?
Au1 P1 C18 C21 168.5(3) . . . . ?
C1 P1 C18 C20 49.7(3) . . . . ?
C14 P1 C18 C20 164.1(3) . . . . ?
Au1 P1 C18 C20 -70.5(3) . . . . ?
C1 P1 C18 C19 164.9(3) . . . . ?
C14 P1 C18 C19 -80.7(3) . . . . ?
Au1 P1 C18 C19 44.7(3) . . . . ?
C35 P2 C22 C23 54.1(4) . . . . ?
C39 P2 C22 C23 174.4(3) . . . . ?
Au1 P2 C22 C23 -68.0(3) . . . . ?
P2 C22 C23 C34 -121.8(4) . . . . ?
P2 C22 C23 C24 61.7(5) . . . . ?
C34 C23 C24 C25 1.6(6) . . . . ?
C22 C23 C24 C25 178.4(4) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?
C24 C25 C26 C27 0.0(7) . . . . ?
C25 C26 C27 C34 -1.5(7) . . . . ?
C25 C26 C27 C28 -177.4(7) . . . . ?
C26 C27 C28 C29 -5.9(15) . . . . ?
C34 C27 C28 C29 177.6(9) . . . . ?
C26 C27 C28 C33 175.7(8) . . . . ?
C34 C27 C28 C33 -0.9(4) . . . . ?
C33 C28 C29 C30 -1.8(9) . . . . ?
C27 C28 C29 C30 180.0(7) . . . . ?
C33 C28 C29 Cl2 178.3(4) . . . . ?
C27 C28 C29 Cl2 0.1(12) . . . . ?
C28 C29 C30 C31 -0.2(10) . . . . ?
Cl2 C29 C30 C31 179.7(5) . . . . ?
C29 C30 C31 C32 1.1(10) . . . . ?
C30 C31 C32 C33 0.1(9) . . . . ?
C31 C32 C33 C28 -2.1(8) . . . . ?
C31 C32 C33 C34 -179.6(7) . . . . ?
C29 C28 C33 C32 3.1(8) . . . . ?
C27 C28 C33 C32 -177.9(5) . . . . ?
C29 C28 C33 C34 -178.2(5) . . . . ?
C27 C28 C33 C34 0.8(4) . . . . ?
C24 C23 C34 C27 -3.1(6) . . . . ?
C22 C23 C34 C27 -179.9(4) . . . . ?
C24 C23 C34 C33 177.5(6) . . . . ?
C22 C23 C34 C33 0.7(9) . . . . ?
C26 C27 C34 C23 3.3(7) . . . . ?
C28 C27 C34 C23 -178.8(4) . . . . ?
C26 C27 C34 C33 -177.0(5) . . . . ?
C28 C27 C34 C33 0.8(4) . . . . ?
C32 C33 C34 C23 -3.5(14) . . . . ?
C28 C33 C34 C23 178.6(7) . . . . ?
C32 C33 C34 C27 177.0(8) . . . . ?
C28 C33 C34 C27 -0.9(4) . . . . ?
C22 P2 C35 C38 165.6(3) . . . . ?
C39 P2 C35 C38 52.1(4) . . . . ?
Au1 P2 C35 C38 -70.3(3) . . . . ?
C22 P2 C35 C36 -77.6(4) . . . . ?
C39 P2 C35 C36 168.9(3) . . . . ?
Au1 P2 C35 C36 46.5(3) . . . . ?
C22 P2 C35 C37 43.2(4) . . . . ?
C39 P2 C35 C37 -70.3(4) . . . . ?
Au1 P2 C35 C37 167.3(3) . . . . ?
C22 P2 C39 C41 163.4(3) . . . . ?
C35 P2 C39 C41 -79.8(4) . . . . ?
Au1 P2 C39 C41 43.0(3) . . . . ?
C22 P2 C39 C40 -72.9(4) . . . . ?
C35 P2 C39 C40 43.8(5) . . . . ?
Au1 P2 C39 C40 166.7(3) . . . . ?
C22 P2 C39 C42 46.4(4) . . . . ?
C35 P2 C39 C42 163.1(3) . . . . ?
Au1 P2 C39 C42 -74.0(3) . . . . ?
C64 P3 C51 C52 53.0(4) . . . . ?
C68 P3 C51 C52 173.7(3) . . . . ?
Au2 P3 C51 C52 -69.5(3) . . . . ?
P3 C51 C52 C63 -119.8(4) . . . . ?
P3 C51 C52 C53 63.6(5) . . . . ?
C63 C52 C53 C54 1.7(6) . . . . ?
C51 C52 C53 C54 178.6(4) . . . . ?
C52 C53 C54 C55 -1.5(7) . . . . ?
C53 C54 C55 C56 0.4(7) . . . . ?
C54 C55 C56 C63 0.3(6) . . . . ?
C54 C55 C56 C57 177.4(6) . . . . ?
C55 C56 C57 C58 -2.9(13) . . . . ?
C63 C56 C57 C58 174.6(7) . . . . ?
C55 C56 C57 C62 -177.4(7) . . . . ?
C63 C56 C57 C62 0.2(3) . . . . ?
C62 C57 C58 C59 -0.5(7) . . . . ?
C56 C57 C58 C59 -173.9(6) . . . . ?
C62 C57 C58 Cl3 177.2(3) . . . . ?
C56 C57 C58 Cl3 3.8(10) . . . . ?
C57 C58 C59 C60 0.4(8) . . . . ?
Cl3 C58 C59 C60 -177.4(4) . . . . ?
C58 C59 C60 C61 0.3(9) . . . . ?
C59 C60 C61 C62 -0.7(8) . . . . ?
C60 C61 C62 C57 0.6(7) . . . . ?
C60 C61 C62 C63 174.2(7) . . . . ?
C58 C57 C62 C61 0.0(7) . . . . ?
C56 C57 C62 C61 176.5(4) . . . . ?
C58 C57 C62 C63 -176.6(4) . . . . ?
C56 C57 C62 C63 -0.2(3) . . . . ?
C53 C52 C63 C56 -1.0(6) . . . . ?
C51 C52 C63 C56 -177.8(4) . . . . ?
C53 C52 C63 C62 -177.7(6) . . . . ?
C51 C52 C63 C62 5.6(9) . . . . ?
C55 C56 C63 C52 0.0(7) . . . . ?
C57 C56 C63 C52 -178.4(4) . . . . ?
C55 C56 C63 C62 178.2(4) . . . . ?
C57 C56 C63 C62 -0.2(3) . . . . ?
C61 C62 C63 C52 2.8(13) . . . . ?
C57 C62 C63 C52 177.4(7) . . . . ?
C61 C62 C63 C56 -174.3(8) . . . . ?
C57 C62 C63 C56 0.2(3) . . . . ?
C51 P3 C64 C67 161.8(3) . . . . ?
C68 P3 C64 C67 48.8(4) . . . . ?
Au2 P3 C64 C67 -75.6(3) . . . . ?
C51 P3 C64 C66 38.3(3) . . . . ?
C68 P3 C64 C66 -74.7(3) . . . . ?
Au2 P3 C64 C66 160.9(3) . . . . ?
C51 P3 C64 C65 -81.0(3) . . . . ?
C68 P3 C64 C65 166.0(3) . . . . ?
Au2 P3 C64 C65 41.7(3) . . . . ?
C51 P3 C68 C70 166.2(3) . . . . ?
C64 P3 C68 C70 -77.5(3) . . . . ?
Au2 P3 C68 C70 47.9(3) . . . . ?
C51 P3 C68 C69 -70.0(4) . . . . ?
C64 P3 C68 C69 46.3(4) . . . . ?
Au2 P3 C68 C69 171.6(3) . . . . ?
C51 P3 C68 C71 49.6(3) . . . . ?
C64 P3 C68 C71 165.9(3) . . . . ?
Au2 P3 C68 C71 -68.7(3) . . . . ?
C89 P4 C72 C73 180.0(3) . . . . ?
C85 P4 C72 C73 60.9(4) . . . . ?
Au2 P4 C72 C73 -61.8(3) . . . . ?
P4 C72 C73 C84 -125.8(4) . . . . ?
P4 C72 C73 C74 59.4(5) . . . . ?
C84 C73 C74 C75 1.1(6) . . . . ?
C72 C73 C74 C75 176.3(4) . . . . ?
C73 C74 C75 C76 -1.1(7) . . . . ?
C74 C75 C76 C77 -0.2(7) . . . . ?
C75 C76 C77 C84 1.4(6) . . . . ?
C75 C76 C77 C78 -179.3(6) . . . . ?
C76 C77 C78 C79 -2.1(13) . . . . ?
C84 C77 C78 C79 177.3(8) . . . . ?
C76 C77 C78 C83 -179.5(7) . . . . ?
C84 C77 C78 C83 -0.1(3) . . . . ?
C83 C78 C79 C80 0.0(7) . . . . ?
C77 C78 C79 C80 -176.9(7) . . . . ?
C83 C78 C79 Cl4 178.4(4) . . . . ?
C77 C78 C79 Cl4 1.5(11) . . . . ?
C78 C79 C80 C81 -0.4(9) . . . . ?
Cl4 C79 C80 C81 -178.7(5) . . . . ?
C79 C80 C81 C82 0.2(10) . . . . ?
C80 C81 C82 C83 0.3(8) . . . . ?
C81 C82 C83 C78 -0.6(7) . . . . ?
C81 C82 C83 C84 177.1(6) . . . . ?
C79 C78 C83 C82 0.5(7) . . . . ?
C77 C78 C83 C82 178.9(5) . . . . ?
C79 C78 C83 C84 -178.3(4) . . . . ?
C77 C78 C83 C84 0.0(3) . . . . ?
C74 C73 C84 C77 0.0(6) . . . . ?
C72 C73 C84 C77 -175.2(4) . . . . ?
C74 C73 C84 C83 178.2(6) . . . . ?
C72 C73 C84 C83 3.1(9) . . . . ?
C76 C77 C84 C73 -1.3(7) . . . . ?
C78 C77 C84 C73 179.1(4) . . . . ?
C76 C77 C84 C83 179.7(4) . . . . ?
C78 C77 C84 C83 0.0(3) . . . . ?
C82 C83 C84 C73 3.3(12) . . . . ?
C78 C83 C84 C73 -178.6(6) . . . . ?
C82 C83 C84 C77 -178.2(8) . . . . ?
C78 C83 C84 C77 -0.1(3) . . . . ?
C72 P4 C85 C86 40.0(4) . . . . ?
C89 P4 C85 C86 -73.1(4) . . . . ?
Au2 P4 C85 C86 162.4(3) . . . . ?
C72 P4 C85 C88 163.7(3) . . . . ?
C89 P4 C85 C88 50.6(4) . . . . ?
Au2 P4 C85 C88 -73.9(3) . . . . ?
C72 P4 C85 C87 -80.1(3) . . . . ?
C89 P4 C85 C87 166.7(3) . . . . ?
Au2 P4 C85 C87 42.3(3) . . . . ?
C72 P4 C89 C92 -76.3(3) . . . . ?
C85 P4 C89 C92 39.2(4) . . . . ?
Au2 P4 C89 C92 164.6(3) . . . . ?
C72 P4 C89 C91 160.0(3) . . . . ?
C85 P4 C89 C91 -84.5(3) . . . . ?
Au2 P4 C89 C91 40.9(3) . . . . ?
C72 P4 C89 C90 44.7(3) . . . . ?
C85 P4 C89 C90 160.2(3) . . . . ?
Au2 P4 C89 C90 -74.4(3) . . . . ?




#   End of CIF   ============================================================
