 
data_b13a5
#=========================================================================
# TEXT
#=========================================================================

_publ_contact_author_name        'Amanda C. Jones'
_publ_contact_author_address     
; 
Department of Chemistry
Wake Forest University
Salem Hall, Box 7486
Winston-Salem, NC 27109
U.S.A.
;
_publ_contact_author_email       jonesac@wfu.edu
_publ_contact_author_fax         ?
_publ_contact_author_phone       '336 758-3054'

_publ_contact_letter             
;
 Manuscript in preparation
;

_publ_requested_journal          'Beilstein Journal of Organic Chemistry'
_publ_requested_category         ?

#=======================================================================
_publ_section_title              
;
 Solvent Cooperativity, Ligand Effects, and Large Kinetic Solvent Isotope
 Effects in Gold Catalyzed Intramolecular Alkene Hydroamination
;
_publ_section_title_footnote     
.
loop_
_publ_author_name
_publ_author_address

'Lan, Ruichen'
; 
Department of Chemistry
Wake Forest University
Salem Hall, Box 7486
Winston-Salem, NC 27109
U.S.A.
;
'Yager, Brock'
; 
Department of Chemistry
Wake Forest University
Salem Hall, Box 7486
Winston-Salem, NC 27109
U.S.A.
;
'Day, Cynthia S.'
; 
Department of Chemistry
Wake Forest University
Salem Hall, Box 7486
Winston-Salem, NC 27109
U.S.A.
;
'Jones, Amanda C.'
; 
Department of Chemistry
Wake Forest University
Salem Hall, Box 7486
Winston-Salem, NC 27109
U.S.A.
;
_publ_section_acknowledgements   
;
The WFU X-ray Facility thanks the National Science Foundation(grant
CHE-0234489) for funds to purchase the X-ray instrument and computers.
;
_publ_section_references         
;
Bruker (2017). APEX3 (Version 2017). Bruker AXS Inc., Madison, WI,
USA.

Bruker (2019). SAINT version 8.40B. Bruker Nano Inc., Madison, WI, USA.

Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & Stalke, D. (2015). J. Appl.
Cryst. 48, 3--10.

Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.

Sheldrick, G. M. (2018). SHELXL (Version 2018/3)and SHELXT
(Version 2018/2). Bruker AXS Inc., Madison, Wisconsin, USA.

Sheldrick, G. M. (2015a). Acta Cryst. A71, 3--8.

Sheldrick, G. M. (2015b). Acta Cryst. C71, 3--8.

Westrip, S. P. (2010). J. Appl. Cryst. 43, 920--925.
; 
#=========================================================================   
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C41 H56 Au Cl2 F6 P2 Sb' 
_chemical_formula_weight          1114.41

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0171   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 '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'
 'Sb'  'Sb'  -0.5866   1.5461
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Au'  'Au'  -2.0133   8.8022
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            7
_space_group_name_H-M_alt         'P n'
_space_group_name_Hall            'P -2yac'
 
_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, z+1/2'
 
_cell_length_a                    13.9857(9)
_cell_length_b                    10.9855(7)
_cell_length_c                    15.0464(10)
_cell_angle_alpha                 90
_cell_angle_beta                  108.2220(10)
_cell_angle_gamma                 90
_cell_volume                      2195.8(2)
_cell_formula_units_Z             2
_cell_measurement_temperature     194(2)
_cell_measurement_reflns_used      9780
_cell_measurement_theta_min        3.48
_cell_measurement_theta_max       30.02
 
_exptl_crystal_description       'block'
_exptl_crystal_colour            'colourless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.686          
_exptl_crystal_F_000              1100
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.309
_exptl_crystal_size_mid           0.199
_exptl_crystal_size_min           0.184
_exptl_absorpt_coefficient_mu     4.200
_shelx_estimated_absorpt_T_min    0.357
_shelx_estimated_absorpt_T_max    0.512
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.5941
_exptl_absorpt_correction_T_max   0.7460
_exptl_absorpt_process_details    
;
 Data were corrected for scaling and absorption effects using the
 multi-scan technique (SADABS). The ratio of minimum
 to maximum apparent transmission was 0.796. The
 calculated minimum and maximum transmission
 coefficients (based on crystal size) are 0.357 and 0.512.

 SADABS; Krause et al., 2015)
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       194(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source         'sealed x-ray tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_reduction_process  'narrow-frame' 
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             41056
_diffrn_reflns_av_unetI/netI      0.0345
_diffrn_reflns_av_R_equivalents   0.0358
_diffrn_reflns_limit_h_min        -19
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          3.485
_diffrn_reflns_theta_max          30.089
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.994
_diffrn_reflns_point_group_measured_fraction_full  0.997
_reflns_number_total              12850
_reflns_number_gt                 12250
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.990
_reflns_Friedel_fraction_max      0.990
_reflns_Friedel_fraction_full     0.997
 
_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       'APEX3 (Bruker, 2017)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
;
'SHELXL (Sheldrick, 2015b) and publCIF (Westrip, 2010)'
;
_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)+(0.0343P)²+1.0791P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_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_abs_structure_details
;
 Flack x determined using 5795 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    -0.010(3)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          12850
_refine_ls_number_parameters      490
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0275
_refine_ls_R_factor_gt            0.0256
_refine_ls_wR_factor_ref          0.0635
_refine_ls_wR_factor_gt           0.0624
_refine_ls_goodness_of_fit_ref    1.027
_refine_ls_restrained_S_all       1.027
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Au1 Au 0.21164(2) 0.35458(2) 0.47770(2) 0.02118(4) Uani 1 1 d . . . . .
P1 P 0.30025(8) 0.43939(10) 0.38145(8) 0.0210(2) Uani 1 1 d . . . . .
P2 P 0.17544(9) 0.25062(11) 0.60147(8) 0.0219(2) Uani 1 1 d . . . . .
C1 C 0.2711(4) 0.5923(4) 0.3312(4) 0.0277(9) Uani 1 1 d . . . . .
C2 C 0.2140(5) 0.6799(5) 0.3598(5) 0.0375(12) Uani 1 1 d . . . . .
C3 C 0.2090(7) 0.7985(6) 0.3222(7) 0.065(2) Uani 1 1 d . . . . .
H3 H 0.172530 0.859381 0.342785 0.078 Uiso 1 1 calc R U . . .
C4 C 0.2550(8) 0.8284(7) 0.2571(8) 0.069(3) Uani 1 1 d . . . . .
H4 H 0.249339 0.908764 0.232732 0.083 Uiso 1 1 calc R U . . .
C5 C 0.3086(6) 0.7437(6) 0.2274(6) 0.0505(16) Uani 1 1 d . . . . .
H5 H 0.339539 0.763388 0.181350 0.061 Uiso 1 1 calc R U . . .
C6 C 0.3174(5) 0.6278(5) 0.2656(5) 0.0387(12) Uani 1 1 d . . . . .
H6 H 0.356976 0.569650 0.246022 0.046 Uiso 1 1 calc R U . . .
C7 C 0.1510(5) 0.6620(5) 0.4222(5) 0.0403(13) Uani 1 1 d . . . . .
C8 C 0.0640(5) 0.5923(6) 0.3934(6) 0.0472(15) Uani 1 1 d . . . . .
H8 H 0.053022 0.540620 0.340447 0.057 Uiso 1 1 calc R U . . .
C9 C -0.0074(7) 0.5961(8) 0.4400(8) 0.066(2) Uani 1 1 d . . . . .
H9 H -0.067027 0.548746 0.418669 0.079 Uiso 1 1 calc R U . . .
C10 C 0.0095(9) 0.6699(9) 0.5178(9) 0.079(3) Uani 1 1 d . . . . .
H10 H -0.039545 0.675045 0.549306 0.094 Uiso 1 1 calc R U . . .
C11 C 0.0960(11) 0.7349(9) 0.5493(8) 0.085(3) Uani 1 1 d . . . . .
H11 H 0.108058 0.782587 0.604391 0.102 Uiso 1 1 calc R U . . .
C12 C 0.1675(7) 0.7328(6) 0.5023(6) 0.061(2) Uani 1 1 d . . . . .
H12 H 0.227331 0.779663 0.524903 0.073 Uiso 1 1 calc R U . . .
C13 C 0.2855(4) 0.3330(5) 0.2792(4) 0.0271(10) Uani 1 1 d . . . . .
C14 C 0.3725(5) 0.3251(6) 0.2370(5) 0.0391(12) Uani 1 1 d . . . . .
H14A H 0.352994 0.271723 0.182076 0.059 Uiso 1 1 calc R U . . .
H14B H 0.432396 0.291971 0.283764 0.059 Uiso 1 1 calc R U . . .
H14C H 0.387493 0.406579 0.218378 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2694(5) 0.2042(5) 0.3104(4) 0.0344(11) Uani 1 1 d . . . . .
H15A H 0.258618 0.148014 0.257608 0.052 Uiso 1 1 calc R U . . .
H15B H 0.210284 0.203269 0.332237 0.052 Uiso 1 1 calc R U . . .
H15C H 0.328894 0.178832 0.361439 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1884(5) 0.3745(6) 0.2033(4) 0.0374(12) Uani 1 1 d . . . . .
H16A H 0.166475 0.311056 0.155439 0.056 Uiso 1 1 calc R U . . .
H16B H 0.201612 0.449893 0.174317 0.056 Uiso 1 1 calc R U . . .
H16C H 0.135391 0.388967 0.231981 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4341(3) 0.4542(4) 0.4589(4) 0.0269(9) Uani 1 1 d . . . . .
C18 C 0.5068(4) 0.5183(6) 0.4155(5) 0.0385(12) Uani 1 1 d . . . . .
H18A H 0.574758 0.518538 0.460572 0.058 Uiso 1 1 calc R U . . .
H18B H 0.484471 0.602363 0.399509 0.058 Uiso 1 1 calc R U . . .
H18C H 0.507366 0.474915 0.358779 0.058 Uiso 1 1 calc R U . . .
C19 C 0.4295(4) 0.5312(6) 0.5433(4) 0.0414(13) Uani 1 1 d . . . . .
H19A H 0.496946 0.536824 0.589061 0.062 Uiso 1 1 calc R U . . .
H19B H 0.383662 0.492654 0.572532 0.062 Uiso 1 1 calc R U . . .
H19C H 0.405059 0.613096 0.521981 0.062 Uiso 1 1 calc R U . . .
C20 C 0.4760(4) 0.3278(6) 0.4922(4) 0.0360(11) Uani 1 1 d . . . . .
H20A H 0.540020 0.336002 0.542629 0.054 Uiso 1 1 calc R U . . .
H20B H 0.486946 0.282972 0.439923 0.054 Uiso 1 1 calc R U . . .
H20C H 0.427849 0.283393 0.515428 0.054 Uiso 1 1 calc R U . . .
C21 C 0.0632(4) 0.1549(4) 0.5815(3) 0.0236(8) Uani 1 1 d . . . . .
C22 C 0.0036(3) 0.1114(4) 0.4936(3) 0.0232(8) Uani 1 1 d . . . . .
C23 C -0.0718(4) 0.0247(5) 0.4891(4) 0.0320(10) Uani 1 1 d . . . . .
H23 H -0.110803 -0.006125 0.429903 0.038 Uiso 1 1 calc R U . . .
C24 C -0.0907(4) -0.0166(5) 0.5688(4) 0.0342(11) Uani 1 1 d . . . . .
H24 H -0.142162 -0.074991 0.563973 0.041 Uiso 1 1 calc R U . . .
C25 C -0.0347(4) 0.0269(5) 0.6554(4) 0.0333(10) Uani 1 1 d . . . . .
H25 H -0.047869 -0.000056 0.710400 0.040 Uiso 1 1 calc R U . . .
C26 C 0.0416(4) 0.1112(5) 0.6611(3) 0.0303(10) Uani 1 1 d . . . . .
H26 H 0.080537 0.140111 0.720966 0.036 Uiso 1 1 calc R U . . .
C27 C 0.0092(4) 0.1517(4) 0.4008(3) 0.0242(9) Uani 1 1 d . . . . .
C28 C 0.0340(4) 0.0689(5) 0.3417(4) 0.0316(10) Uani 1 1 d . . . . .
H28 H 0.059264 -0.008916 0.365096 0.038 Uiso 1 1 calc R U . . .
C29 C 0.0227(4) 0.0977(6) 0.2493(4) 0.0361(11) Uani 1 1 d . . . . .
H29 H 0.042307 0.041044 0.210561 0.043 Uiso 1 1 calc R U . . .
C30 C -0.0171(5) 0.2091(6) 0.2139(4) 0.0390(13) Uani 1 1 d . . . . .
H30 H -0.028408 0.227752 0.149818 0.047 Uiso 1 1 calc R U . . .
C31 C -0.0399(5) 0.2917(6) 0.2712(5) 0.0471(15) Uani 1 1 d . . . . .
H31 H -0.065342 0.369162 0.246879 0.056 Uiso 1 1 calc R U . . .
C32 C -0.0270(5) 0.2657(5) 0.3650(4) 0.0359(11) Uani 1 1 d . . . . .
H32 H -0.042696 0.325127 0.404153 0.043 Uiso 1 1 calc R U . . .
C33 C 0.1717(5) 0.3670(5) 0.6934(4) 0.0315(12) Uani 1 1 d . . . . .
C34 C 0.2406(5) 0.4727(6) 0.6854(5) 0.0419(13) Uani 1 1 d . . . . .
H34A H 0.240986 0.534924 0.732204 0.063 Uiso 1 1 calc R U . . .
H34B H 0.215528 0.508388 0.622668 0.063 Uiso 1 1 calc R U . . .
H34C H 0.309119 0.442201 0.696233 0.063 Uiso 1 1 calc R U . . .
C35 C 0.0633(5) 0.4133(6) 0.6677(5) 0.0442(14) Uani 1 1 d . . . . .
H35A H 0.061275 0.487393 0.703303 0.066 Uiso 1 1 calc R U . . .
H35B H 0.020814 0.350708 0.682748 0.066 Uiso 1 1 calc R U . . .
H35C H 0.038316 0.431293 0.600588 0.066 Uiso 1 1 calc R U . . .
C36 C 0.2072(5) 0.3252(7) 0.7964(4) 0.0443(14) Uani 1 1 d . . . . .
H36A H 0.209910 0.395371 0.837294 0.066 Uiso 1 1 calc R U . . .
H36B H 0.274260 0.288687 0.811079 0.066 Uiso 1 1 calc R U . . .
H36C H 0.159859 0.264807 0.806233 0.066 Uiso 1 1 calc R U . . .
C37 C 0.2817(4) 0.1374(4) 0.6458(4) 0.0291(10) Uani 1 1 d . . . . .
C38 C 0.3810(4) 0.2055(6) 0.6869(5) 0.0401(13) Uani 1 1 d . . . . .
H38A H 0.437268 0.148863 0.695600 0.060 Uiso 1 1 calc R U . . .
H38B H 0.383438 0.240706 0.747461 0.060 Uiso 1 1 calc R U . . .
H38C H 0.385849 0.270721 0.644106 0.060 Uiso 1 1 calc R U . . .
C39 C 0.2832(4) 0.0640(5) 0.5589(4) 0.0348(11) Uani 1 1 d . . . . .
H39A H 0.333731 -0.000729 0.577757 0.052 Uiso 1 1 calc R U . . .
H39B H 0.299992 0.118203 0.514238 0.052 Uiso 1 1 calc R U . . .
H39C H 0.216717 0.027810 0.529421 0.052 Uiso 1 1 calc R U . . .
C40 C 0.2677(5) 0.0464(6) 0.7193(5) 0.0419(13) Uani 1 1 d . . . . .
H40A H 0.326644 -0.006904 0.740259 0.063 Uiso 1 1 calc R U . . .
H40B H 0.207315 -0.002842 0.691294 0.063 Uiso 1 1 calc R U . . .
H40C H 0.260133 0.091430 0.772982 0.063 Uiso 1 1 calc R U . . .
Sb1 Sb 0.57627(4) -0.06445(4) 0.46314(3) 0.04642(11) Uani 1 1 d . . . . .
F1 F 0.6766(4) -0.0229(6) 0.4092(4) 0.0787(15) Uani 1 1 d . . . . .
F2 F 0.5277(5) -0.1752(5) 0.3660(4) 0.0697(14) Uani 1 1 d . . . . .
F3 F 0.4920(6) 0.0509(6) 0.3880(5) 0.096(2) Uani 1 1 d . . . . .
F4 F 0.4783(7) -0.1150(10) 0.5135(6) 0.129(3) Uani 1 1 d . . . . .
F5 F 0.6263(10) 0.0514(10) 0.5549(6) 0.173(5) Uani 1 1 d . . . . .
F6 F 0.6639(7) -0.1780(11) 0.5341(8) 0.172(5) Uani 1 1 d . . . . .
Cl1 Cl 0.6733(3) 0.2696(3) 0.3297(2) 0.0899(8) Uani 1 1 d . . . . .
Cl2 Cl 0.7881(2) 0.4015(3) 0.4955(2) 0.0857(7) Uani 1 1 d . . . . .
C41 C 0.7333(7) 0.2609(9) 0.4508(8) 0.074(3) Uani 1 1 d . . . . .
H41A H 0.786096 0.197402 0.464112 0.089 Uiso 1 1 calc R U . . .
H41B H 0.683624 0.237397 0.482284 0.089 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 P2 2.3703(12) . ?
Au1 P1 2.3715(12) . ?
P1 C1 1.835(5) . ?
P1 C17 1.878(5) . ?
P1 C13 1.892(5) . ?
P2 C21 1.835(5) . ?
P2 C37 1.892(5) . ?
P2 C33 1.897(5) . ?
C1 C6 1.396(8) . ?
C1 C2 1.401(7) . ?
C2 C3 1.412(9) . ?
C2 C7 1.488(9) . ?
C3 C4 1.370(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.355(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.388(10) . ?
C7 C12 1.392(11) . ?
C8 C9 1.389(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.356(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(13) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C15 1.530(8) . ?
C13 C14 1.541(8) . ?
C13 C16 1.545(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 C20 1.529(8) . ?
C17 C18 1.540(7) . ?
C17 C19 1.544(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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 C26 1.408(7) . ?
C21 C22 1.408(6) . ?
C22 C23 1.408(7) . ?
C22 C27 1.490(7) . ?
C23 C24 1.383(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.389(7) . ?
C27 C32 1.394(7) . ?
C28 C29 1.385(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.357(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(8) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C35 1.529(9) . ?
C33 C34 1.537(8) . ?
C33 C36 1.542(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.528(8) . ?
C37 C39 1.542(8) . ?
C37 C40 1.548(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Sb1 F6 1.839(7) . ?
Sb1 F4 1.846(6) . ?
Sb1 F5 1.847(7) . ?
Sb1 F3 1.855(6) . ?
Sb1 F2 1.859(5) . ?
Sb1 F1 1.883(5) . ?
Cl1 C41 1.754(12) . ?
Cl2 C41 1.761(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 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
P2 Au1 P1 161.79(4) . . ?
C1 P1 C17 103.1(2) . . ?
C1 P1 C13 106.1(3) . . ?
C17 P1 C13 113.1(2) . . ?
C1 P1 Au1 121.34(17) . . ?
C17 P1 Au1 105.36(16) . . ?
C13 P1 Au1 108.01(17) . . ?
C21 P2 C37 102.6(2) . . ?
C21 P2 C33 106.8(2) . . ?
C37 P2 C33 112.6(3) . . ?
C21 P2 Au1 121.98(16) . . ?
C37 P2 Au1 104.87(17) . . ?
C33 P2 Au1 108.03(19) . . ?
C6 C1 C2 117.4(5) . . ?
C6 C1 P1 117.1(4) . . ?
C2 C1 P1 125.2(4) . . ?
C1 C2 C3 118.2(6) . . ?
C1 C2 C7 127.5(5) . . ?
C3 C2 C7 114.2(5) . . ?
C4 C3 C2 122.1(7) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 120.2(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 118.8(7) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 123.3(6) . . ?
C5 C6 H6 118.4 . . ?
C1 C6 H6 118.4 . . ?
C8 C7 C12 118.1(7) . . ?
C8 C7 C2 120.7(7) . . ?
C12 C7 C2 120.1(7) . . ?
C7 C8 C9 121.6(8) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 119.1(9) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C9 120.2(8) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.1(9) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 119.8(9) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C15 C13 C14 106.6(5) . . ?
C15 C13 C16 108.7(5) . . ?
C14 C13 C16 109.7(5) . . ?
C15 C13 P1 108.1(4) . . ?
C14 C13 P1 118.1(4) . . ?
C16 C13 P1 105.4(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 108.6(4) . . ?
C20 C17 C19 109.8(5) . . ?
C18 C17 C19 107.5(4) . . ?
C20 C17 P1 109.2(3) . . ?
C18 C17 P1 116.0(4) . . ?
C19 C17 P1 105.6(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.5(4) . . ?
C26 C21 P2 117.2(4) . . ?
C22 C21 P2 124.9(4) . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 C27 114.5(4) . . ?
C21 C22 C27 126.2(4) . . ?
C24 C23 C22 121.6(5) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.1(5) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C21 122.5(5) . . ?
C25 C26 H26 118.7 . . ?
C21 C26 H26 118.7 . . ?
C28 C27 C32 118.3(5) . . ?
C28 C27 C22 120.1(4) . . ?
C32 C27 C22 120.6(5) . . ?
C29 C28 C27 121.3(5) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 121.6(6) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C27 C32 C31 119.4(6) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C35 C33 C34 109.0(5) . . ?
C35 C33 C36 109.6(5) . . ?
C34 C33 C36 106.9(5) . . ?
C35 C33 P2 106.9(4) . . ?
C34 C33 P2 106.9(4) . . ?
C36 C33 P2 117.3(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 110.4(5) . . ?
C38 C37 C40 109.2(5) . . ?
C39 C37 C40 107.9(5) . . ?
C38 C37 P2 109.5(4) . . ?
C39 C37 P2 105.2(3) . . ?
C40 C37 P2 114.5(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F6 Sb1 F4 90.2(5) . . ?
F6 Sb1 F5 90.3(6) . . ?
F4 Sb1 F5 93.2(5) . . ?
F6 Sb1 F3 177.2(4) . . ?
F4 Sb1 F3 92.5(4) . . ?
F5 Sb1 F3 90.3(5) . . ?
F6 Sb1 F2 91.5(5) . . ?
F4 Sb1 F2 89.4(3) . . ?
F5 Sb1 F2 176.8(4) . . ?
F3 Sb1 F2 87.8(3) . . ?
F6 Sb1 F1 87.9(4) . . ?
F4 Sb1 F1 176.4(4) . . ?
F5 Sb1 F1 89.8(4) . . ?
F3 Sb1 F1 89.4(3) . . ?
F2 Sb1 F1 87.6(3) . . ?
Cl1 C41 Cl2 111.1(5) . . ?
Cl1 C41 H41A 109.4 . . ?
Cl2 C41 H41A 109.4 . . ?
Cl1 C41 H41B 109.4 . . ?
Cl2 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C17 P1 C1 C6 71.1(5) . . . . ?
C13 P1 C1 C6 -48.0(5) . . . . ?
Au1 P1 C1 C6 -171.5(4) . . . . ?
C17 P1 C1 C2 -102.5(5) . . . . ?
C13 P1 C1 C2 138.4(5) . . . . ?
Au1 P1 C1 C2 14.9(6) . . . . ?
C6 C1 C2 C3 -1.4(10) . . . . ?
P1 C1 C2 C3 172.1(6) . . . . ?
C6 C1 C2 C7 174.5(7) . . . . ?
P1 C1 C2 C7 -11.9(9) . . . . ?
C1 C2 C3 C4 2.3(14) . . . . ?
C7 C2 C3 C4 -174.2(9) . . . . ?
C2 C3 C4 C5 -0.8(17) . . . . ?
C3 C4 C5 C6 -1.3(16) . . . . ?
C4 C5 C6 C1 2.1(13) . . . . ?
C2 C1 C6 C5 -0.7(10) . . . . ?
P1 C1 C6 C5 -174.8(6) . . . . ?
C1 C2 C7 C8 -67.8(9) . . . . ?
C3 C2 C7 C8 108.3(8) . . . . ?
C1 C2 C7 C12 124.4(7) . . . . ?
C3 C2 C7 C12 -59.5(9) . . . . ?
C12 C7 C8 C9 2.8(10) . . . . ?
C2 C7 C8 C9 -165.2(6) . . . . ?
C7 C8 C9 C10 -1.0(11) . . . . ?
C8 C9 C10 C11 -1.7(13) . . . . ?
C9 C10 C11 C12 2.6(15) . . . . ?
C8 C7 C12 C11 -1.9(11) . . . . ?
C2 C7 C12 C11 166.2(7) . . . . ?
C10 C11 C12 C7 -0.8(14) . . . . ?
C1 P1 C13 C15 -158.9(4) . . . . ?
C17 P1 C13 C15 88.8(4) . . . . ?
Au1 P1 C13 C15 -27.4(4) . . . . ?
C1 P1 C13 C14 80.1(5) . . . . ?
C17 P1 C13 C14 -32.2(5) . . . . ?
Au1 P1 C13 C14 -148.4(4) . . . . ?
C1 P1 C13 C16 -42.8(4) . . . . ?
C17 P1 C13 C16 -155.1(4) . . . . ?
Au1 P1 C13 C16 88.7(4) . . . . ?
C1 P1 C17 C20 -169.7(4) . . . . ?
C13 P1 C17 C20 -55.6(4) . . . . ?
Au1 P1 C17 C20 62.2(4) . . . . ?
C1 P1 C17 C18 -46.6(4) . . . . ?
C13 P1 C17 C18 67.5(4) . . . . ?
Au1 P1 C17 C18 -174.7(4) . . . . ?
C1 P1 C17 C19 72.3(4) . . . . ?
C13 P1 C17 C19 -173.6(4) . . . . ?
Au1 P1 C17 C19 -55.8(4) . . . . ?
C37 P2 C21 C26 71.9(4) . . . . ?
C33 P2 C21 C26 -46.7(5) . . . . ?
Au1 P2 C21 C26 -171.4(3) . . . . ?
C37 P2 C21 C22 -100.9(4) . . . . ?
C33 P2 C21 C22 140.5(4) . . . . ?
Au1 P2 C21 C22 15.8(5) . . . . ?
C26 C21 C22 C23 -1.8(7) . . . . ?
P2 C21 C22 C23 170.9(4) . . . . ?
C26 C21 C22 C27 175.7(5) . . . . ?
P2 C21 C22 C27 -11.5(7) . . . . ?
C21 C22 C23 C24 1.6(8) . . . . ?
C27 C22 C23 C24 -176.2(5) . . . . ?
C22 C23 C24 C25 -0.2(9) . . . . ?
C23 C24 C25 C26 -1.0(9) . . . . ?
C24 C25 C26 C21 0.8(9) . . . . ?
C22 C21 C26 C25 0.7(8) . . . . ?
P2 C21 C26 C25 -172.7(4) . . . . ?
C23 C22 C27 C28 -63.8(6) . . . . ?
C21 C22 C27 C28 118.6(6) . . . . ?
C23 C22 C27 C32 104.9(6) . . . . ?
C21 C22 C27 C32 -72.7(7) . . . . ?
C32 C27 C28 C29 -0.5(8) . . . . ?
C22 C27 C28 C29 168.6(5) . . . . ?
C27 C28 C29 C30 -2.2(8) . . . . ?
C28 C29 C30 C31 3.4(9) . . . . ?
C29 C30 C31 C32 -1.9(10) . . . . ?
C28 C27 C32 C31 1.9(8) . . . . ?
C22 C27 C32 C31 -167.1(6) . . . . ?
C30 C31 C32 C27 -0.7(10) . . . . ?
C21 P2 C33 C35 -43.5(5) . . . . ?
C37 P2 C33 C35 -155.3(4) . . . . ?
Au1 P2 C33 C35 89.3(4) . . . . ?
C21 P2 C33 C34 -160.1(4) . . . . ?
C37 P2 C33 C34 88.0(5) . . . . ?
Au1 P2 C33 C34 -27.3(5) . . . . ?
C21 P2 C33 C36 80.0(5) . . . . ?
C37 P2 C33 C36 -31.9(6) . . . . ?
Au1 P2 C33 C36 -147.2(4) . . . . ?
C21 P2 C37 C38 -167.3(4) . . . . ?
C33 P2 C37 C38 -52.9(5) . . . . ?
Au1 P2 C37 C38 64.4(4) . . . . ?
C21 P2 C37 C39 74.1(4) . . . . ?
C33 P2 C37 C39 -171.5(4) . . . . ?
Au1 P2 C37 C39 -54.3(4) . . . . ?
C21 P2 C37 C40 -44.2(5) . . . . ?
C33 P2 C37 C40 70.2(5) . . . . ?
Au1 P2 C37 C40 -172.6(4) . . . . ?
 
_refine_diff_density_max    1.533
_refine_diff_density_min   -1.603
_refine_diff_density_rms    0.082



