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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ATP081
_database_code_depnum_ccdc_archive 'CCDC 1967901'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-01-31 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C30 H44 Au N P), 2(F6 Sb), C H2 Cl2'
_chemical_formula_sum            'C61 H90 Au2 Cl2 F12 N2 P2 Sb2'
_chemical_formula_weight         1849.65

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4398(8)
_cell_length_b                   18.5854(15)
_cell_length_c                   16.9617(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.354(3)
_cell_angle_gamma                90
_cell_volume                     3281.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9594
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      40.08

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1804
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.5420
_exptl_absorpt_correction_T_max  0.7481

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_number            124551
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.938
_diffrn_reflns_theta_max         33.727
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             13100
_reflns_number_gt                11284
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²+4.2814P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13100
_refine_ls_number_parameters     540
_refine_ls_number_restraints     578
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0718
_refine_ls_wR_factor_gt          0.0681
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.691
_refine_diff_density_rms         0.123

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.7040(2) 0.59786(11) 0.22296(12) 0.0190(4) Uani 1 1 d . . . . .
C2 C 0.8301(2) 0.62025(13) 0.21602(14) 0.0239(4) Uani 1 1 d . . . . .
H2 H 0.8886 0.6215 0.2617 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8720(3) 0.64077(16) 0.14345(16) 0.0328(5) Uani 1 1 d . . . . .
H3 H 0.9581 0.656 0.1395 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7866(3) 0.63873(18) 0.07705(16) 0.0386(6) Uani 1 1 d . . . . .
H4 H 0.8147 0.652 0.0271 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6606(3) 0.61756(17) 0.08258(14) 0.0336(6) Uani 1 1 d . . . . .
H5 H 0.6028 0.6168 0.0366 0.04 Uiso 1 1 calc R U . . .
C6 C 0.6178(2) 0.59714(12) 0.15563(12) 0.0220(4) Uani 1 1 d . . . . .
C7 C 0.3985(3) 0.6389(2) 0.13652(18) 0.0424(7) Uani 1 1 d . . . . .
H7A H 0.4208 0.6796 0.1717 0.064 Uiso 1 1 calc R U . . .
H7B H 0.3087 0.6254 0.1412 0.064 Uiso 1 1 calc R U . . .
H7C H 0.4103 0.6528 0.0818 0.064 Uiso 1 1 calc R U . . .
C8 C 0.4497(3) 0.5145(2) 0.10724(19) 0.0447(8) Uani 1 1 d . . . . .
H8A H 0.4577 0.528 0.052 0.067 Uiso 1 1 calc R U . . .
H8B H 0.3612 0.4995 0.114 0.067 Uiso 1 1 calc R U . . .
H8C H 0.5083 0.4746 0.1215 0.067 Uiso 1 1 calc R U . . .
C9 C 0.66830(19) 0.64187(11) 0.38971(11) 0.0161(3) Uani 1 1 d . . . . .
C10 C 0.5955(3) 0.70622(12) 0.35050(14) 0.0258(4) Uani 1 1 d . . . . .
H10A H 0.6366 0.7206 0.3022 0.031 Uiso 1 1 calc R U . . .
H10B H 0.5057 0.6922 0.3349 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5970(3) 0.76993(14) 0.40850(17) 0.0325(6) Uani 1 1 d . . . . .
H11 H 0.5496 0.8114 0.3825 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6029(3) 0.62101(15) 0.46455(15) 0.0369(7) Uani 1 1 d . . . . .
H12A H 0.5132 0.6061 0.4499 0.044 Uiso 1 1 calc R U . . .
H12B H 0.6487 0.5797 0.4905 0.044 Uiso 1 1 calc R U . . .
C13 C 0.8065(2) 0.72940(16) 0.47189(16) 0.0308(5) Uani 1 1 d . . . . .
H13 H 0.8971 0.7441 0.4874 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7415(3) 0.70637(16) 0.54570(15) 0.0371(6) Uani 1 1 d . . . . .
H14A H 0.7888 0.6654 0.5714 0.045 Uiso 1 1 calc R U . . .
H14B H 0.7427 0.7467 0.5839 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6036(3) 0.68440(18) 0.52222(16) 0.0394(7) Uani 1 1 d . . . . .
H15 H 0.5604 0.67 0.5704 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5318(3) 0.7481(2) 0.4819(2) 0.0431(8) Uani 1 1 d . . . . .
H16A H 0.4416 0.7343 0.467 0.052 Uiso 1 1 calc R U . . .
H16B H 0.5315 0.7892 0.519 0.052 Uiso 1 1 calc R U . . .
C17 C 0.8067(2) 0.66594(16) 0.41331(18) 0.0335(6) Uani 1 1 d . . . . .
H17A H 0.8489 0.6808 0.3656 0.04 Uiso 1 1 calc R U . . .
H17B H 0.8559 0.6253 0.4381 0.04 Uiso 1 1 calc R U . . .
C18 C 0.7345(3) 0.79244(14) 0.43188(16) 0.0332(6) Uani 1 1 d . . . . .
H18A H 0.7352 0.8339 0.4686 0.04 Uiso 1 1 calc R U . . .
H18B H 0.7773 0.8073 0.3843 0.04 Uiso 1 1 calc R U . . .
P1 P 0.64832(5) 0.56627(3) 0.31724(3) 0.01454(8) Uani 1 1 d D . . . .
C19 C 0.7427(2) 0.48297(11) 0.34324(12) 0.0179(3) Uani 1 1 d D . . . .
C20 C 0.7221(7) 0.3273(3) 0.3755(5) 0.0349(13) Uani 0.500(8) 1 d D U P A 1
H20A H 0.6277 0.3205 0.3709 0.042 Uiso 0.500(8) 1 calc R U P A 1
H20B H 0.7627 0.2802 0.3883 0.042 Uiso 0.500(8) 1 calc R U P A 1
C21 C 0.9500(7) 0.4176(4) 0.3704(5) 0.0331(13) Uani 0.500(8) 1 d D U P A 1
H21 H 1.0455 0.4233 0.3756 0.04 Uiso 0.500(8) 1 calc R U P A 1
C22 C 0.9114(8) 0.3646(4) 0.3026(5) 0.0406(13) Uani 0.500(8) 1 d D U P A 1
H22A H 0.9395 0.3834 0.2521 0.049 Uiso 0.500(8) 1 calc R U P A 1
H22B H 0.9536 0.3175 0.3132 0.049 Uiso 0.500(8) 1 calc R U P A 1
C23 C 0.7666(7) 0.3553(3) 0.2964(4) 0.0337(12) Uani 0.500(8) 1 d D U P A 1
H23 H 0.7415 0.3199 0.2536 0.04 Uiso 0.500(8) 1 calc R U P A 1
C24 C 0.8867(6) 0.4908(4) 0.3501(6) 0.0324(14) Uani 0.500(8) 1 d D U P A 1
H24A H 0.9127 0.5262 0.3919 0.039 Uiso 0.500(8) 1 calc R U P A 1
H24B H 0.9159 0.5087 0.2995 0.039 Uiso 0.500(8) 1 calc R U P A 1
C25 C 0.7584(8) 0.3799(4) 0.4400(4) 0.0309(12) Uani 0.500(8) 1 d D U P A 1
H25 H 0.7301 0.3612 0.4912 0.037 Uiso 0.500(8) 1 calc R U P A 1
C26 C 0.6948(8) 0.4532(4) 0.4213(4) 0.0262(13) Uani 0.500(8) 1 d D U P A 1
H26A H 0.7171 0.4873 0.4651 0.031 Uiso 0.500(8) 1 calc R U P A 1
H26B H 0.6002 0.4477 0.4158 0.031 Uiso 0.500(8) 1 calc R U P A 1
C27 C 0.7005(7) 0.4276(3) 0.2768(4) 0.0294(12) Uani 0.500(8) 1 d D U P A 1
H27A H 0.606 0.4215 0.2735 0.035 Uiso 0.500(8) 1 calc R U P A 1
H27B H 0.7252 0.4454 0.2251 0.035 Uiso 0.500(8) 1 calc R U P A 1
C28 C 0.9052(8) 0.3896(6) 0.4467(6) 0.0363(16) Uani 0.500(8) 1 d D U P A 1
H28A H 0.9302 0.4237 0.49 0.044 Uiso 0.500(8) 1 calc R U P A 1
H28B H 0.9472 0.3428 0.4597 0.044 Uiso 0.500(8) 1 calc R U P A 1
C20' C 0.7476(8) 0.3240(3) 0.3429(6) 0.0411(14) Uani 0.500(8) 1 d D U P A 2
H20C H 0.6592 0.3148 0.3196 0.049 Uiso 0.500(8) 1 calc R U P A 2
H20D H 0.7899 0.2769 0.3537 0.049 Uiso 0.500(8) 1 calc R U P A 2
C21' C 0.9516(7) 0.4232(4) 0.3978(4) 0.0278(11) Uani 0.500(8) 1 d D U P A 2
H21' H 1.0406 0.4326 0.4215 0.033 Uiso 0.500(8) 1 calc R U P A 2
C22' C 0.9586(7) 0.3813(4) 0.3202(4) 0.0363(13) Uani 0.500(8) 1 d D U P A 2
H22C H 1.0077 0.4094 0.2831 0.044 Uiso 0.500(8) 1 calc R U P A 2
H22D H 1.0034 0.335 0.3307 0.044 Uiso 0.500(8) 1 calc R U P A 2
C23' C 0.8236(8) 0.3676(3) 0.2836(4) 0.0373(13) Uani 0.500(8) 1 d D U P A 2
H23' H 0.8278 0.3397 0.2334 0.045 Uiso 0.500(8) 1 calc R U P A 2
C24' C 0.8837(6) 0.4956(4) 0.3795(4) 0.0224(11) Uani 0.500(8) 1 d D U P A 2
H24C H 0.9321 0.5232 0.3417 0.027 Uiso 0.500(8) 1 calc R U P A 2
H24D H 0.882 0.5241 0.4287 0.027 Uiso 0.500(8) 1 calc R U P A 2
C25' C 0.7424(7) 0.3653(4) 0.4191(5) 0.0347(13) Uani 0.500(8) 1 d D U P A 2
H25' H 0.6942 0.3367 0.457 0.042 Uiso 0.500(8) 1 calc R U P A 2
C26' C 0.6733(7) 0.4375(4) 0.4023(5) 0.0306(15) Uani 0.500(8) 1 d D U P A 2
H26C H 0.584 0.4283 0.3806 0.037 Uiso 0.500(8) 1 calc R U P A 2
H26D H 0.6695 0.4646 0.4523 0.037 Uiso 0.500(8) 1 calc R U P A 2
C27' C 0.7527(8) 0.4392(3) 0.2662(4) 0.0322(13) Uani 0.500(8) 1 d D U P A 2
H27C H 0.6654 0.4293 0.2417 0.039 Uiso 0.500(8) 1 calc R U P A 2
H27D H 0.7994 0.4678 0.2283 0.039 Uiso 0.500(8) 1 calc R U P A 2
C28' C 0.8789(8) 0.3799(6) 0.4555(5) 0.0326(14) Uani 0.500(8) 1 d D U P A 2
H28C H 0.8751 0.4069 0.5055 0.039 Uiso 0.500(8) 1 calc R U P A 2
H28D H 0.9237 0.3338 0.4673 0.039 Uiso 0.500(8) 1 calc R U P A 2
C29 C 0.2274(3) 0.5234(2) 0.2776(2) 0.0398(7) Uani 1 1 d D . . . .
C30 C 0.2786(3) 0.5126(2) 0.3545(2) 0.0446(8) Uani 1 1 d D . . . .
Au1 Au 0.43030(2) 0.54438(2) 0.28377(2) 0.01966(3) Uani 1 1 d . . . . .
Sb1 Sb 0.33356(18) 0.29453(10) 0.18297(11) 0.03477(19) Uani 0.683(6) 1 d D U P
B 1
F1 F 0.4631(6) 0.3323(4) 0.1264(4) 0.120(2) Uani 0.683(6) 1 d D U P B 1
F2 F 0.3686(13) 0.3585(6) 0.2667(7) 0.089(3) Uani 0.683(6) 1 d D U P B 1
F3 F 0.1999(7) 0.2597(5) 0.2375(5) 0.109(2) Uani 0.683(6) 1 d D U P B 1
F4 F 0.2906(9) 0.2325(4) 0.1010(4) 0.115(2) Uani 0.683(6) 1 d D U P B 1
F5 F 0.2216(6) 0.3624(3) 0.1338(4) 0.0897(17) Uani 0.683(6) 1 d D U P B 1
F6 F 0.4481(7) 0.2296(3) 0.2290(5) 0.119(2) Uani 0.683(6) 1 d D U P B 1
Sb1' Sb 0.3374(4) 0.2833(2) 0.1969(2) 0.0373(4) Uani 0.317(6) 1 d D U P B 2
F1' F 0.5021(9) 0.2795(8) 0.1720(9) 0.108(3) Uani 0.317(6) 1 d D U P B 2
F2' F 0.2833(16) 0.3467(7) 0.1146(7) 0.101(3) Uani 0.317(6) 1 d D U P B 2
F3' F 0.1686(10) 0.2884(8) 0.2251(10) 0.085(3) Uani 0.317(6) 1 d D U P B 2
F4' F 0.3744(13) 0.2209(6) 0.2786(6) 0.091(3) Uani 0.317(6) 1 d D U P B 2
F5' F 0.2848(18) 0.2058(7) 0.1338(8) 0.097(3) Uani 0.317(6) 1 d D U P B 2
F6' F 0.390(2) 0.3640(11) 0.2545(14) 0.076(4) Uani 0.317(6) 1 d D U P B 2
N1 N 0.4830(2) 0.57694(12) 0.15906(11) 0.0239(4) Uani 1 1 d . . . . .
Cl1 Cl 0.603(2) 0.9571(9) 0.526(3) 0.190(3) Uani 0.5 1 d D . P C -1
C31 C 0.4982(15) 0.9736(8) 0.4409(17) 0.190(3) Uani 0.5 1 d D . P C -1
H31A H 0.5458 0.9961 0.399 0.228 Uiso 0.5 1 calc R U P C -1
H31B H 0.4609 0.9278 0.4203 0.228 Uiso 0.5 1 calc R U P C -1
Cl2 Cl 0.380(2) 1.0292(9) 0.467(3) 0.190(3) Uani 0.5 1 d D . P C -1
H29A H 0.179(4) 0.564(2) 0.264(3) 0.049(12) Uiso 1 1 d . . . . .
H29B H 0.216(3) 0.4774(19) 0.245(2) 0.031(9) Uiso 1 1 d D . . . .
H30A H 0.265(4) 0.545(2) 0.396(3) 0.040(11) Uiso 1 1 d . . . . .
H30B H 0.294(7) 0.467(3) 0.387(4) 0.11(2) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C2 1.394(3) . ?
C1 C6 1.400(3) . ?
C1 P1 1.839(2) . ?
C2 C3 1.390(3) . ?
C2 H2 0.95 . ?
C3 C4 1.383(4) . ?
C3 H3 0.95 . ?
C4 C5 1.382(4) . ?
C4 H4 0.95 . ?
C5 C6 1.401(3) . ?
C5 H5 0.95 . ?
C6 N1 1.462(3) . ?
C7 N1 1.483(4) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 N1 1.481(4) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C12 1.536(3) . ?
C9 C17 1.536(3) . ?
C9 C10 1.541(3) . ?
C9 P1 1.868(2) . ?
C10 C11 1.539(3) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C18 1.519(4) . ?
C11 C16 1.519(5) . ?
C11 H11 1 . ?
C12 C15 1.531(4) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C18 1.523(4) . ?
C13 C14 1.530(4) . ?
C13 C17 1.542(3) . ?
C13 H13 1 . ?
C14 C15 1.520(5) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.534(5) . ?
C15 H15 1 . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
P1 C19 1.870(2) . ?
P1 Au1 2.3393(5) . ?
C19 C24 1.506(7) . ?
C19 C26' 1.534(7) . ?
C19 C27' 1.549(6) . ?
C19 C26 1.553(7) . ?
C19 C27 1.564(6) . ?
C19 C24' 1.569(6) . ?
C20 C25 1.494(9) . ?
C20 C23 1.543(10) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C28 1.502(10) . ?
C21 C24 1.539(8) . ?
C21 C22 1.546(10) . ?
C21 H21 1 . ?
C22 C23 1.517(10) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C27 1.537(7) . ?
C23 H23 1 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.539(8) . ?
C25 C28 1.540(10) . ?
C25 H25 1 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C20' C25' 1.508(11) . ?
C20' C23' 1.556(11) . ?
C20' H20C 0.99 . ?
C20' H20D 0.99 . ?
C21' C28' 1.514(9) . ?
C21' C22' 1.536(9) . ?
C21' C24' 1.540(8) . ?
C21' H21' 1 . ?
C22' C23' 1.517(10) . ?
C22' H22C 0.99 . ?
C22' H22D 0.99 . ?
C23' C27' 1.542(7) . ?
C23' H23' 1 . ?
C24' H24C 0.99 . ?
C24' H24D 0.99 . ?
C25' C28' 1.533(10) . ?
C25' C26' 1.540(8) . ?
C25' H25' 1 . ?
C26' H26C 0.99 . ?
C26' H26D 0.99 . ?
C27' H27C 0.99 . ?
C27' H27D 0.99 . ?
C28' H28C 0.99 . ?
C28' H28D 0.99 . ?
C29 C30 1.387(5) . ?
C29 Au1 2.149(3) . ?
C29 H29A 0.92(5) . ?
C29 H29B 1.02(3) . ?
C30 Au1 2.141(3) . ?
C30 H30A 0.95(4) . ?
C30 H30B 1.02(4) . ?
Au1 N1 2.306(2) . ?
Sb1 F6 1.831(5) . ?
Sb1 F4 1.835(5) . ?
Sb1 F3 1.849(5) . ?
Sb1 F1 1.854(5) . ?
Sb1 F2 1.867(7) . ?
Sb1 F5 1.873(5) . ?
Sb1' F1' 1.802(9) . ?
Sb1' F4' 1.826(9) . ?
Sb1' F5' 1.852(11) . ?
Sb1' F6' 1.854(13) . ?
Sb1' F3' 1.863(10) . ?
Sb1' F2' 1.880(10) . ?
Cl1 C31 1.77(4) . ?
C31 Cl2 1.69(4) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?

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
C2 C1 C6 119.1(2) . . ?
C2 C1 P1 122.13(17) . . ?
C6 C1 P1 118.69(17) . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.3(2) . . ?
C1 C6 N1 122.11(19) . . ?
C5 C6 N1 118.5(2) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C9 C17 109.0(2) . . ?
C12 C9 C10 108.5(2) . . ?
C17 C9 C10 108.0(2) . . ?
C12 C9 P1 108.64(15) . . ?
C17 C9 P1 116.52(15) . . ?
C10 C9 P1 105.84(13) . . ?
C11 C10 C9 109.91(18) . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C18 C11 C16 109.5(2) . . ?
C18 C11 C10 110.0(2) . . ?
C16 C11 C10 109.6(2) . . ?
C18 C11 H11 109.2 . . ?
C16 C11 H11 109.2 . . ?
C10 C11 H11 109.2 . . ?
C15 C12 C9 110.7(2) . . ?
C15 C12 H12A 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C15 C12 H12B 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C18 C13 C14 110.2(2) . . ?
C18 C13 C17 109.0(2) . . ?
C14 C13 C17 109.6(2) . . ?
C18 C13 H13 109.3 . . ?
C14 C13 H13 109.3 . . ?
C17 C13 H13 109.3 . . ?
C15 C14 C13 109.3(2) . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C14 C15 C12 109.4(3) . . ?
C14 C15 C16 109.3(2) . . ?
C12 C15 C16 109.3(2) . . ?
C14 C15 H15 109.6 . . ?
C12 C15 H15 109.6 . . ?
C16 C15 H15 109.6 . . ?
C11 C16 C15 109.7(2) . . ?
C11 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C11 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C9 C17 C13 110.10(19) . . ?
C9 C17 H17A 109.6 . . ?
C13 C17 H17A 109.6 . . ?
C9 C17 H17B 109.6 . . ?
C13 C17 H17B 109.6 . . ?
H17A C17 H17B 108.2 . . ?
C11 C18 C13 109.2(2) . . ?
C11 C18 H18A 109.8 . . ?
C13 C18 H18A 109.8 . . ?
C11 C18 H18B 109.8 . . ?
C13 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
C1 P1 C9 107.77(9) . . ?
C1 P1 C19 105.87(10) . . ?
C9 P1 C19 115.91(9) . . ?
C1 P1 Au1 102.16(7) . . ?
C9 P1 Au1 110.40(7) . . ?
C19 P1 Au1 113.51(7) . . ?
C26' C19 C27' 109.1(5) . . ?
C24 C19 C26 110.7(5) . . ?
C24 C19 C27 110.1(4) . . ?
C26 C19 C27 106.8(4) . . ?
C26' C19 C24' 107.6(4) . . ?
C27' C19 C24' 106.7(4) . . ?
C24 C19 P1 116.3(3) . . ?
C26' C19 P1 110.1(3) . . ?
C27' C19 P1 107.7(2) . . ?
C26 C19 P1 107.3(3) . . ?
C27 C19 P1 105.0(2) . . ?
C24' C19 P1 115.5(3) . . ?
C25 C20 C23 109.9(5) . . ?
C25 C20 H20A 109.7 . . ?
C23 C20 H20A 109.7 . . ?
C25 C20 H20B 109.7 . . ?
C23 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C28 C21 C24 110.1(7) . . ?
C28 C21 C22 109.8(7) . . ?
C24 C21 C22 108.3(6) . . ?
C28 C21 H21 109.5 . . ?
C24 C21 H21 109.5 . . ?
C22 C21 H21 109.5 . . ?
C23 C22 C21 109.0(5) . . ?
C23 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C22 C23 C27 110.1(6) . . ?
C22 C23 C20 110.1(5) . . ?
C27 C23 C20 108.9(5) . . ?
C22 C23 H23 109.3 . . ?
C27 C23 H23 109.3 . . ?
C20 C23 H23 109.3 . . ?
C19 C24 C21 109.9(5) . . ?
C19 C24 H24A 109.7 . . ?
C21 C24 H24A 109.7 . . ?
C19 C24 H24B 109.7 . . ?
C21 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C20 C25 C26 110.3(6) . . ?
C20 C25 C28 109.1(7) . . ?
C26 C25 C28 108.8(6) . . ?
C20 C25 H25 109.5 . . ?
C26 C25 H25 109.5 . . ?
C28 C25 H25 109.5 . . ?
C25 C26 C19 109.2(5) . . ?
C25 C26 H26A 109.8 . . ?
C19 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C19 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C23 C27 C19 108.8(4) . . ?
C23 C27 H27A 109.9 . . ?
C19 C27 H27A 109.9 . . ?
C23 C27 H27B 109.9 . . ?
C19 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
C21 C28 C25 110.5(7) . . ?
C21 C28 H28A 109.6 . . ?
C25 C28 H28A 109.6 . . ?
C21 C28 H28B 109.6 . . ?
C25 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C25' C20' C23' 110.0(5) . . ?
C25' C20' H20C 109.7 . . ?
C23' C20' H20C 109.7 . . ?
C25' C20' H20D 109.7 . . ?
C23' C20' H20D 109.7 . . ?
H20C C20' H20D 108.2 . . ?
C28' C21' C22' 110.1(7) . . ?
C28' C21' C24' 110.4(6) . . ?
C22' C21' C24' 108.7(5) . . ?
C28' C21' H21' 109.2 . . ?
C22' C21' H21' 109.2 . . ?
C24' C21' H21' 109.2 . . ?
C23' C22' C21' 109.4(5) . . ?
C23' C22' H22C 109.8 . . ?
C21' C22' H22C 109.8 . . ?
C23' C22' H22D 109.8 . . ?
C21' C22' H22D 109.8 . . ?
H22C C22' H22D 108.2 . . ?
C22' C23' C27' 110.5(5) . . ?
C22' C23' C20' 109.1(5) . . ?
C27' C23' C20' 108.2(6) . . ?
C22' C23' H23' 109.7 . . ?
C27' C23' H23' 109.7 . . ?
C20' C23' H23' 109.7 . . ?
C21' C24' C19 110.6(5) . . ?
C21' C24' H24C 109.5 . . ?
C19 C24' H24C 109.5 . . ?
C21' C24' H24D 109.5 . . ?
C19 C24' H24D 109.5 . . ?
H24C C24' H24D 108.1 . . ?
C20' C25' C28' 110.0(7) . . ?
C20' C25' C26' 109.4(6) . . ?
C28' C25' C26' 109.2(6) . . ?
C20' C25' H25' 109.4 . . ?
C28' C25' H25' 109.4 . . ?
C26' C25' H25' 109.4 . . ?
C19 C26' C25' 111.2(5) . . ?
C19 C26' H26C 109.4 . . ?
C25' C26' H26C 109.4 . . ?
C19 C26' H26D 109.4 . . ?
C25' C26' H26D 109.4 . . ?
H26C C26' H26D 108 . . ?
C23' C27' C19 110.7(4) . . ?
C23' C27' H27C 109.5 . . ?
C19 C27' H27C 109.5 . . ?
C23' C27' H27D 109.5 . . ?
C19 C27' H27D 109.5 . . ?
H27C C27' H27D 108.1 . . ?
C21' C28' C25' 109.3(7) . . ?
C21' C28' H28C 109.8 . . ?
C25' C28' H28C 109.8 . . ?
C21' C28' H28D 109.8 . . ?
C25' C28' H28D 109.8 . . ?
H28C C28' H28D 108.3 . . ?
C30 C29 Au1 70.86(17) . . ?
C30 C29 H29A 121(3) . . ?
Au1 C29 H29A 113(3) . . ?
C30 C29 H29B 114(2) . . ?
Au1 C29 H29B 105(2) . . ?
H29A C29 H29B 121(3) . . ?
C29 C30 Au1 71.43(17) . . ?
C29 C30 H30A 123(3) . . ?
Au1 C30 H30A 114(2) . . ?
C29 C30 H30B 132(4) . . ?
Au1 C30 H30B 116(4) . . ?
H30A C30 H30B 98(4) . . ?
C30 Au1 C29 37.71(12) . . ?
C30 Au1 N1 145.52(10) . . ?
C29 Au1 N1 107.80(10) . . ?
C30 Au1 P1 131.24(9) . . ?
C29 Au1 P1 168.77(9) . . ?
N1 Au1 P1 83.21(5) . . ?
F6 Sb1 F4 91.4(3) . . ?
F6 Sb1 F3 92.8(4) . . ?
F4 Sb1 F3 90.5(4) . . ?
F6 Sb1 F1 89.5(4) . . ?
F4 Sb1 F1 89.5(4) . . ?
F3 Sb1 F1 177.7(4) . . ?
F6 Sb1 F2 90.6(5) . . ?
F4 Sb1 F2 177.1(5) . . ?
F3 Sb1 F2 87.4(5) . . ?
F1 Sb1 F2 92.5(4) . . ?
F6 Sb1 F5 177.8(4) . . ?
F4 Sb1 F5 88.7(3) . . ?
F3 Sb1 F5 89.4(3) . . ?
F1 Sb1 F5 88.3(3) . . ?
F2 Sb1 F5 89.4(5) . . ?
F1' Sb1' F4' 90.1(7) . . ?
F1' Sb1' F5' 94.7(7) . . ?
F4' Sb1' F5' 88.9(6) . . ?
F1' Sb1' F6' 84.4(9) . . ?
F4' Sb1' F6' 94.4(9) . . ?
F5' Sb1' F6' 176.6(9) . . ?
F1' Sb1' F3' 178.4(8) . . ?
F4' Sb1' F3' 89.2(6) . . ?
F5' Sb1' F3' 86.8(8) . . ?
F6' Sb1' F3' 94.2(9) . . ?
F1' Sb1' F2' 95.1(7) . . ?
F4' Sb1' F2' 174.7(7) . . ?
F5' Sb1' F2' 90.0(6) . . ?
F6' Sb1' F2' 86.9(10) . . ?
F3' Sb1' F2' 85.6(7) . . ?
C6 N1 C8 111.1(2) . . ?
C6 N1 C7 110.2(2) . . ?
C8 N1 C7 110.4(2) . . ?
C6 N1 Au1 113.64(13) . . ?
C8 N1 Au1 106.10(18) . . ?
C7 N1 Au1 105.18(16) . . ?
Cl2 C31 Cl1 108(4) . . ?
Cl2 C31 H31A 110 . . ?
Cl1 C31 H31A 110 . . ?
Cl2 C31 H31B 110 . . ?
Cl1 C31 H31B 110 . . ?
H31A C31 H31B 108.4 . . ?

####################################################################### 
# 
# 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_ATP092
_database_code_depnum_ccdc_archive 'CCDC 1967904'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-01-31 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H48 Au N O P, F6 Sb, C H2 Cl2'
_chemical_formula_sum            'C34 H50 Au Cl2 F6 N O P Sb'
_chemical_formula_weight         1023.35

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9121(11)
_cell_length_b                   17.7644(18)
_cell_length_c                   19.509(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.904(3)
_cell_angle_gamma                90
_cell_volume                     3654.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9147
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      39.84

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.86
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2008
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.5851
_exptl_absorpt_correction_T_max  0.7481

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_number            152131
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.999
_diffrn_reflns_theta_max         33.728
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             14574
_reflns_number_gt                12480
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²+6.5282P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14574
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.079
_refine_ls_wR_factor_gt          0.0736
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.222
_refine_diff_density_min         -1.849
_refine_diff_density_rms         0.121

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.7738(2) 0.27242(13) 0.45842(12) 0.0197(4) Uani 1 1 d . . . . .
C2 C 0.9062(2) 0.27549(15) 0.46906(15) 0.0267(5) Uani 1 1 d . . . . .
H2 H 0.9557 0.2325 0.4873 0.032 Uiso 1 1 calc R U . . .
C3 C 0.9660(3) 0.33968(18) 0.45358(17) 0.0346(6) Uani 1 1 d . . . . .
H3 H 1.0556 0.3406 0.4612 0.041 Uiso 1 1 calc R U . . .
C4 C 0.8943(3) 0.40233(18) 0.42691(19) 0.0385(7) Uani 1 1 d . . . . .
H4 H 0.9346 0.4465 0.4161 0.046 Uiso 1 1 calc R U . . .
C5 C 0.7643(3) 0.40075(16) 0.41596(16) 0.0313(5) Uani 1 1 d . . . . .
H5 H 0.7161 0.4442 0.3977 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7024(2) 0.33663(13) 0.43122(12) 0.0214(4) Uani 1 1 d . . . . .
C7 C 0.5284(3) 0.39571(17) 0.46573(18) 0.0339(6) Uani 1 1 d . . . . .
H7A H 0.5728 0.3859 0.5153 0.051 Uiso 1 1 calc R U . . .
H7B H 0.4367 0.393 0.4601 0.051 Uiso 1 1 calc R U . . .
H7C H 0.5509 0.446 0.4522 0.051 Uiso 1 1 calc R U . . .
C8 C 0.5027(3) 0.35309(19) 0.34440(15) 0.0338(6) Uani 1 1 d . . . . .
H8A H 0.5324 0.4011 0.3299 0.051 Uiso 1 1 calc R U . . .
H8B H 0.4108 0.3553 0.3381 0.051 Uiso 1 1 calc R U . . .
H8C H 0.523 0.3124 0.3152 0.051 Uiso 1 1 calc R U . . .
C9 C 0.7564(2) 0.17852(12) 0.58047(11) 0.0178(4) Uani 1 1 d . . . . .
C10 C 0.7146(4) 0.25129(17) 0.61056(15) 0.0377(7) Uani 1 1 d . . . . .
H10A H 0.757 0.295 0.5952 0.045 Uiso 1 1 calc R U . . .
H10B H 0.6218 0.2579 0.5921 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7490(4) 0.2477(2) 0.69199(17) 0.0485(10) Uani 1 1 d . . . . .
H11 H 0.7205 0.2952 0.7108 0.058 Uiso 1 1 calc R U . . .
C12 C 0.6924(3) 0.11089(19) 0.60553(15) 0.0363(7) Uani 1 1 d . . . . .
H12A H 0.721 0.0638 0.5874 0.044 Uiso 1 1 calc R U . . .
H12B H 0.5992 0.1146 0.5866 0.044 Uiso 1 1 calc R U . . .
C13 C 0.9339(3) 0.1676(2) 0.69199(15) 0.0384(7) Uani 1 1 d . . . . .
H13 H 1.0279 0.1626 0.7108 0.046 Uiso 1 1 calc R U . . .
C14 C 0.8697(4) 0.10041(19) 0.71546(16) 0.0396(7) Uani 1 1 d . . . . .
H14A H 0.8928 0.0974 0.7679 0.048 Uiso 1 1 calc R U . . .
H14B H 0.898 0.0535 0.6968 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7264(3) 0.1091(2) 0.68742(15) 0.0403(7) Uani 1 1 d . . . . .
H15 H 0.6831 0.0654 0.7035 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6840(3) 0.1818(3) 0.71577(17) 0.0505(10) Uani 1 1 d . . . . .
H16A H 0.591 0.1874 0.698 0.061 Uiso 1 1 calc R U . . .
H16B H 0.7054 0.1802 0.7682 0.061 Uiso 1 1 calc R U . . .
C17 C 0.9007(3) 0.1716(2) 0.61002(15) 0.0364(7) Uani 1 1 d . . . . .
H17A H 0.943 0.2156 0.5951 0.044 Uiso 1 1 calc R U . . .
H17B H 0.9313 0.1257 0.591 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8904(4) 0.2399(2) 0.72065(17) 0.0488(9) Uani 1 1 d . . . . .
H18A H 0.9125 0.2383 0.7731 0.059 Uiso 1 1 calc R U . . .
H18B H 0.9337 0.2837 0.706 0.059 Uiso 1 1 calc R U . . .
C19 C 0.7313(2) 0.10876(13) 0.42697(11) 0.0175(4) Uani 1 1 d . . . . .
C20 C 0.6205(3) 0.00318(18) 0.30965(17) 0.0362(6) Uani 1 1 d . . . . .
H20A H 0.629 -0.0378 0.2768 0.043 Uiso 1 1 calc R U . . .
H20B H 0.53 0.0176 0.2994 0.043 Uiso 1 1 calc R U . . .
C21 C 0.8840(3) 0.02075(17) 0.39022(16) 0.0316(5) Uani 1 1 d . . . . .
H21 H 0.9752 0.0058 0.4 0.038 Uiso 1 1 calc R U . . .
C22 C 0.8389(3) 0.04804(19) 0.31385(17) 0.0375(7) Uani 1 1 d . . . . .
H22A H 0.849 0.0074 0.281 0.045 Uiso 1 1 calc R U . . .
H22B H 0.8905 0.0916 0.3064 0.045 Uiso 1 1 calc R U . . .
C23 C 0.6996(3) 0.07089(17) 0.29869(13) 0.0331(6) Uani 1 1 d . . . . .
H23 H 0.6697 0.0886 0.2485 0.04 Uiso 1 1 calc R U . . .
C24 C 0.8705(2) 0.08442(17) 0.44145(15) 0.0285(5) Uani 1 1 d . . . . .
H24A H 0.9009 0.0667 0.491 0.034 Uiso 1 1 calc R U . . .
H24B H 0.9232 0.1279 0.4351 0.034 Uiso 1 1 calc R U . . .
C25 C 0.6667(3) -0.02400(15) 0.38650(15) 0.0293(5) Uani 1 1 d . . . . .
H25 H 0.615 -0.0684 0.3937 0.035 Uiso 1 1 calc R U . . .
C26 C 0.6515(3) 0.03956(14) 0.43721(15) 0.0261(5) Uani 1 1 d . . . . .
H26A H 0.6798 0.0217 0.4869 0.031 Uiso 1 1 calc R U . . .
H26B H 0.5611 0.054 0.4277 0.031 Uiso 1 1 calc R U . . .
C27 C 0.6852(3) 0.13495(15) 0.34900(12) 0.0268(5) Uani 1 1 d . . . . .
H27A H 0.5952 0.1504 0.3388 0.032 Uiso 1 1 calc R U . . .
H27B H 0.7356 0.179 0.3412 0.032 Uiso 1 1 calc R U . . .
C28 C 0.8060(3) -0.04709(16) 0.40191(16) 0.0339(6) Uani 1 1 d . . . . .
H28A H 0.836 -0.0648 0.4515 0.041 Uiso 1 1 calc R U . . .
H28B H 0.8159 -0.0887 0.37 0.041 Uiso 1 1 calc R U . . .
C29 C 0.2769(2) 0.23325(19) 0.42147(17) 0.0305(5) Uani 1 1 d . . . . .
H29 H 0.270(5) 0.271(3) 0.447(3) 0.049(13) Uiso 1 1 d . . . . .
C30 C 0.2939(3) 0.1641(2) 0.45530(19) 0.0406(7) Uani 1 1 d . . . . .
H30 H 0.306(4) 0.163(2) 0.509(2) 0.043(11) Uiso 1 1 d . . . . .
C31 C 0.2584(5) 0.1003(2) 0.3473(3) 0.0627(12) Uani 1 1 d . . . . .
H31A H 0.2299 0.0509 0.3254 0.075 Uiso 1 1 calc R U . . .
H31B H 0.3414 0.1121 0.3381 0.075 Uiso 1 1 calc R U . . .
C32 C 0.1642(4) 0.1595(2) 0.3147(2) 0.0503(9) Uani 1 1 d . . . . .
H32A H 0.0827 0.1499 0.3267 0.06 Uiso 1 1 calc R U . . .
H32B H 0.1487 0.1584 0.2625 0.06 Uiso 1 1 calc R U . . .
C33 C 0.2162(3) 0.2366(2) 0.3432(2) 0.0437(8) Uani 1 1 d . . . . .
H33A H 0.2794 0.2535 0.3181 0.052 Uiso 1 1 calc R U . . .
H33B H 0.1461 0.2737 0.3338 0.052 Uiso 1 1 calc R U . . .
C34 C 0.8012(5) 0.4794(3) 0.6049(3) 0.0644(12) Uani 1 1 d . . . . .
H34A H 0.7329 0.4522 0.6195 0.077 Uiso 1 1 calc R U . . .
H34B H 0.775 0.485 0.5526 0.077 Uiso 1 1 calc R U . . .
Au1 Au 0.48274(2) 0.21549(2) 0.45092(2) 0.02131(3) Uani 1 1 d . . . . .
N1 N 0.5661(2) 0.33871(12) 0.41973(11) 0.0225(4) Uani 1 1 d . . . . .
O1 O 0.2719(3) 0.09644(17) 0.42250(18) 0.0645(9) Uani 1 1 d . . . . .
P1 P 0.69639(5) 0.18854(3) 0.48187(3) 0.01594(9) Uani 1 1 d . . . . .
Sb1 Sb 0.33855(2) 0.14493(2) 0.13608(2) 0.04078(6) Uani 1 1 d . . . . .
F1 F 0.4928(3) 0.1011(3) 0.13423(15) 0.0887(11) Uani 1 1 d . . . . .
F2 F 0.4151(3) 0.18821(18) 0.22401(13) 0.0670(7) Uani 1 1 d . . . . .
F3 F 0.1848(3) 0.1895(2) 0.13664(18) 0.0743(8) Uani 1 1 d . . . . .
F4 F 0.2653(3) 0.1010(2) 0.04777(14) 0.0754(9) Uani 1 1 d . . . . .
F5 F 0.3811(4) 0.2284(2) 0.08943(18) 0.0873(11) Uani 1 1 d . . . . .
F6 F 0.2979(4) 0.06092(17) 0.18201(17) 0.0788(9) Uani 1 1 d . . . . .
Cl1 Cl 0.94050(15) 0.42641(6) 0.62870(9) 0.0757(4) Uani 1 1 d . . . . .
Cl2 Cl 0.82046(9) 0.56866(5) 0.64413(5) 0.04608(18) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C6 1.406(3) . ?
C1 C2 1.407(3) . ?
C1 P1 1.828(2) . ?
C2 C3 1.385(4) . ?
C2 H2 0.95 . ?
C3 C4 1.383(5) . ?
C3 H3 0.95 . ?
C4 C5 1.379(4) . ?
C4 H4 0.95 . ?
C5 C6 1.395(3) . ?
C5 H5 0.95 . ?
C6 N1 1.446(3) . ?
C7 N1 1.480(4) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 N1 1.477(3) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C12 1.532(4) . ?
C9 C17 1.536(4) . ?
C9 C10 1.537(4) . ?
C9 P1 1.874(2) . ?
C10 C11 1.537(4) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C16 1.502(6) . ?
C11 C18 1.506(6) . ?
C11 H11 1 . ?
C12 C15 1.545(4) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.514(5) . ?
C13 C18 1.523(6) . ?
C13 C17 1.548(4) . ?
C13 H13 1 . ?
C14 C15 1.526(5) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.524(6) . ?
C15 H15 1 . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C24 1.534(3) . ?
C19 C27 1.546(3) . ?
C19 C26 1.549(3) . ?
C19 P1 1.874(2) . ?
C20 C23 1.527(5) . ?
C20 C25 1.532(4) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.523(5) . ?
C21 C28 1.526(5) . ?
C21 C24 1.541(4) . ?
C21 H21 1 . ?
C22 C23 1.527(5) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C27 1.537(4) . ?
C23 H23 1 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C28 1.527(4) . ?
C25 C26 1.538(4) . ?
C25 H25 1 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 C30 1.385(5) . ?
C29 C33 1.502(5) . ?
C29 Au1 2.193(3) . ?
C29 H29 0.86(5) . ?
C30 O1 1.353(5) . ?
C30 Au1 2.276(3) . ?
C30 H30 1.03(4) . ?
C31 O1 1.438(6) . ?
C31 C32 1.493(6) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C33 1.531(5) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 Cl1 1.746(6) . ?
C34 Cl2 1.750(5) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
Au1 P1 2.3032(6) . ?
Au1 N1 2.505(2) . ?
Sb1 F6 1.853(3) . ?
Sb1 F3 1.857(3) . ?
Sb1 F5 1.860(3) . ?
Sb1 F1 1.864(3) . ?
Sb1 F2 1.869(2) . ?
Sb1 F4 1.873(3) . ?

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
C6 C1 C2 118.2(2) . . ?
C6 C1 P1 120.57(18) . . ?
C2 C1 P1 121.18(18) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 N1 118.8(2) . . ?
C1 C6 N1 121.8(2) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C9 C17 109.0(2) . . ?
C12 C9 C10 109.5(2) . . ?
C17 C9 C10 107.5(2) . . ?
C12 C9 P1 109.54(16) . . ?
C17 C9 P1 116.53(17) . . ?
C10 C9 P1 104.63(16) . . ?
C11 C10 C9 110.0(2) . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C16 C11 C18 109.5(3) . . ?
C16 C11 C10 110.0(3) . . ?
C18 C11 C10 110.0(3) . . ?
C16 C11 H11 109.1 . . ?
C18 C11 H11 109.1 . . ?
C10 C11 H11 109.1 . . ?
C9 C12 C15 109.8(2) . . ?
C9 C12 H12A 109.7 . . ?
C15 C12 H12A 109.7 . . ?
C9 C12 H12B 109.7 . . ?
C15 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C18 110.0(3) . . ?
C14 C13 C17 110.2(3) . . ?
C18 C13 C17 109.2(3) . . ?
C14 C13 H13 109.2 . . ?
C18 C13 H13 109.2 . . ?
C17 C13 H13 109.2 . . ?
C13 C14 C15 108.9(2) . . ?
C13 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C14 109.5(3) . . ?
C16 C15 C12 110.1(3) . . ?
C14 C15 C12 108.9(3) . . ?
C16 C15 H15 109.4 . . ?
C14 C15 H15 109.4 . . ?
C12 C15 H15 109.4 . . ?
C11 C16 C15 109.7(3) . . ?
C11 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C11 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C9 C17 C13 109.7(2) . . ?
C9 C17 H17A 109.7 . . ?
C13 C17 H17A 109.7 . . ?
C9 C17 H17B 109.7 . . ?
C13 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C11 C18 C13 109.1(3) . . ?
C11 C18 H18A 109.9 . . ?
C13 C18 H18A 109.9 . . ?
C11 C18 H18B 109.9 . . ?
C13 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C24 C19 C27 108.8(2) . . ?
C24 C19 C26 108.4(2) . . ?
C27 C19 C26 108.3(2) . . ?
C24 C19 P1 116.45(16) . . ?
C27 C19 P1 105.80(16) . . ?
C26 C19 P1 108.82(15) . . ?
C23 C20 C25 109.2(2) . . ?
C23 C20 H20A 109.8 . . ?
C25 C20 H20A 109.8 . . ?
C23 C20 H20B 109.8 . . ?
C25 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21 C28 110.2(2) . . ?
C22 C21 C24 109.9(3) . . ?
C28 C21 C24 109.4(2) . . ?
C22 C21 H21 109.1 . . ?
C28 C21 H21 109.1 . . ?
C24 C21 H21 109.1 . . ?
C21 C22 C23 109.2(2) . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C22 C23 C20 109.5(3) . . ?
C22 C23 C27 109.5(2) . . ?
C20 C23 C27 109.9(3) . . ?
C22 C23 H23 109.3 . . ?
C20 C23 H23 109.3 . . ?
C27 C23 H23 109.3 . . ?
C19 C24 C21 110.0(2) . . ?
C19 C24 H24A 109.7 . . ?
C21 C24 H24A 109.7 . . ?
C19 C24 H24B 109.7 . . ?
C21 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C28 C25 C20 109.7(2) . . ?
C28 C25 C26 109.7(2) . . ?
C20 C25 C26 109.6(2) . . ?
C28 C25 H25 109.3 . . ?
C20 C25 H25 109.3 . . ?
C26 C25 H25 109.3 . . ?
C25 C26 C19 110.0(2) . . ?
C25 C26 H26A 109.7 . . ?
C19 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C19 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C23 C27 C19 110.2(2) . . ?
C23 C27 H27A 109.6 . . ?
C19 C27 H27A 109.6 . . ?
C23 C27 H27B 109.6 . . ?
C19 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C21 C28 C25 108.9(2) . . ?
C21 C28 H28A 109.9 . . ?
C25 C28 H28A 109.9 . . ?
C21 C28 H28B 109.9 . . ?
C25 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C30 C29 C33 119.3(3) . . ?
C30 C29 Au1 75.23(18) . . ?
C33 C29 Au1 115.3(2) . . ?
C30 C29 H29 117(3) . . ?
C33 C29 H29 118(3) . . ?
Au1 C29 H29 102(3) . . ?
O1 C30 C29 125.2(3) . . ?
O1 C30 Au1 113.0(3) . . ?
C29 C30 Au1 68.73(17) . . ?
O1 C30 H30 116(2) . . ?
C29 C30 H30 118(2) . . ?
Au1 C30 H30 100(2) . . ?
O1 C31 C32 110.2(4) . . ?
O1 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
O1 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 C33 109.0(3) . . ?
C31 C32 H32A 109.9 . . ?
C33 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
C33 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C29 C33 C32 111.0(3) . . ?
C29 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C29 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108 . . ?
Cl1 C34 Cl2 111.9(2) . . ?
Cl1 C34 H34A 109.2 . . ?
Cl2 C34 H34A 109.2 . . ?
Cl1 C34 H34B 109.2 . . ?
Cl2 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C29 Au1 C30 36.05(13) . . ?
C29 Au1 P1 176.27(9) . . ?
C30 Au1 P1 140.53(10) . . ?
C29 Au1 N1 102.82(10) . . ?
C30 Au1 N1 138.49(11) . . ?
P1 Au1 N1 80.74(5) . . ?
C6 N1 C8 111.0(2) . . ?
C6 N1 C7 111.0(2) . . ?
C8 N1 C7 110.7(2) . . ?
C6 N1 Au1 111.29(14) . . ?
C8 N1 Au1 106.66(17) . . ?
C7 N1 Au1 106.03(16) . . ?
C30 O1 C31 113.6(3) . . ?
C1 P1 C19 107.36(10) . . ?
C1 P1 C9 105.80(10) . . ?
C19 P1 C9 116.49(10) . . ?
C1 P1 Au1 105.46(8) . . ?
C19 P1 Au1 110.39(7) . . ?
C9 P1 Au1 110.60(7) . . ?
F6 Sb1 F3 90.64(17) . . ?
F6 Sb1 F5 179.13(18) . . ?
F3 Sb1 F5 90.16(17) . . ?
F6 Sb1 F1 90.15(18) . . ?
F3 Sb1 F1 179.10(16) . . ?
F5 Sb1 F1 89.05(18) . . ?
F6 Sb1 F2 89.64(14) . . ?
F3 Sb1 F2 90.62(15) . . ?
F5 Sb1 F2 90.70(15) . . ?
F1 Sb1 F2 89.82(15) . . ?
F6 Sb1 F4 90.58(15) . . ?
F3 Sb1 F4 90.62(14) . . ?
F5 Sb1 F4 89.06(17) . . ?
F1 Sb1 F4 88.94(14) . . ?
F2 Sb1 F4 178.74(14) . . ?

####################################################################### 
# 
# 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_ATP075
_database_code_depnum_ccdc_archive 'CCDC 1967902'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-01-31 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H46 Au N O2 P, F6 Sb, C H2 Cl2'
_chemical_formula_sum            'C33 H48 Au Cl2 F6 N O2 P Sb'
_chemical_formula_weight         1025.32
_chemical_absolute_configuration ad


#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.8546(12)
_cell_length_b                   12.2517(9)
_cell_length_c                   20.5946(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.848(3)
_cell_angle_gamma                90
_cell_volume                     3692.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9284
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      30.56

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2008
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.5094
_exptl_absorpt_correction_T_max  0.7461

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_number            73394
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         5.183
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_coverage         0.906
_reflns_number_total             12926
_reflns_number_gt                12761
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       'APEX2 and SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+5.8621P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12926
_refine_ls_number_parameters     872
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_ref         0.0478
_refine_ls_wR_factor_gt          0.0475
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.463(4)
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.071

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Sb Sb -0.5866 1.5461 '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'

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
C1 C 0.6720(4) 0.6088(6) 0.3205(3) 0.0246(12) Uani 1 1 d . . . . .
C2 C 0.6649(4) 0.6137(6) 0.2525(3) 0.0296(13) Uani 1 1 d . . . . .
H2 H 0.7185 0.6196 0.2333 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5801(5) 0.6098(8) 0.2123(4) 0.0456(18) Uani 1 1 d . . . . .
H3 H 0.575 0.6143 0.1658 0.055 Uiso 1 1 calc R U . . .
C4 C 0.5023(5) 0.5993(10) 0.2414(4) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.4441 0.5931 0.2142 0.069 Uiso 1 1 calc R U . . .
C5 C 0.5083(5) 0.5977(8) 0.3079(4) 0.0465(18) Uani 1 1 d . . . . .
H5 H 0.4545 0.5925 0.3268 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5950(4) 0.6040(7) 0.3489(3) 0.0318(14) Uani 1 1 d . . . . .
C7 C 0.5467(6) 0.6921(9) 0.4436(5) 0.060(3) Uani 1 1 d . . . . .
H7A H 0.5748 0.761 0.4335 0.09 Uiso 1 1 calc R U . . .
H7B H 0.5485 0.6864 0.4913 0.09 Uiso 1 1 calc R U . . .
H7C H 0.4831 0.6899 0.421 0.09 Uiso 1 1 calc R U . . .
C8 C 0.5612(6) 0.4934(9) 0.4406(5) 0.055(2) Uani 1 1 d . . . . .
H8A H 0.4965 0.4876 0.4207 0.083 Uiso 1 1 calc R U . . .
H8B H 0.5671 0.4911 0.4887 0.083 Uiso 1 1 calc R U . . .
H8C H 0.5951 0.4325 0.4256 0.083 Uiso 1 1 calc R U . . .
C9 C 0.8334(4) 0.7551(5) 0.3633(3) 0.0206(13) Uani 1 1 d . . . . .
C10 C 0.7598(6) 0.8366(7) 0.3767(5) 0.042(2) Uani 1 1 d . . . . .
H10A H 0.7461 0.8249 0.4215 0.051 Uiso 1 1 calc R U . . .
H10B H 0.703 0.8251 0.3446 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7950(6) 0.9547(7) 0.3705(5) 0.052(2) Uani 1 1 d . . . . .
H11 H 0.7464 1.0069 0.3785 0.062 Uiso 1 1 calc R U . . .
C12 C 0.9188(5) 0.7751(6) 0.4157(3) 0.0309(15) Uani 1 1 d . . . . .
H12A H 0.9041 0.7625 0.4601 0.037 Uiso 1 1 calc R U . . .
H12B H 0.9677 0.7235 0.409 0.037 Uiso 1 1 calc R U . . .
C13 C 0.8900(6) 0.8927(8) 0.2901(3) 0.047(2) Uani 1 1 d . . . . .
H13 H 0.905 0.9059 0.2452 0.057 Uiso 1 1 calc R U . . .
C14 C 0.9757(5) 0.9119(8) 0.3424(4) 0.0466(18) Uani 1 1 d . . . . .
H14A H 1.0248 0.8613 0.3348 0.056 Uiso 1 1 calc R U . . .
H14B H 0.9977 0.9876 0.3391 0.056 Uiso 1 1 calc R U . . .
C15 C 0.9521(5) 0.8927(7) 0.4104(3) 0.0374(17) Uani 1 1 d . . . . .
H15 H 1.008 0.9047 0.4444 0.045 Uiso 1 1 calc R U . . .
C16 C 0.8783(6) 0.9722(6) 0.4224(4) 0.050(2) Uani 1 1 d . . . . .
H16A H 0.8628 0.96 0.4667 0.059 Uiso 1 1 calc R U . . .
H16B H 0.9005 1.0481 0.4202 0.059 Uiso 1 1 calc R U . . .
C17 C 0.8574(6) 0.7757(6) 0.2946(3) 0.0388(18) Uani 1 1 d . . . . .
H17A H 0.9061 0.7246 0.2868 0.047 Uiso 1 1 calc R U . . .
H17B H 0.803 0.7627 0.2605 0.047 Uiso 1 1 calc R U . . .
C18 C 0.8144(7) 0.9727(7) 0.3025(4) 0.059(3) Uani 1 1 d . . . . .
H18A H 0.8346 1.0489 0.2978 0.071 Uiso 1 1 calc R U . . .
H18B H 0.7583 0.9602 0.2697 0.071 Uiso 1 1 calc R U . . .
C19 C 0.8519(4) 0.4955(5) 0.3559(3) 0.0178(13) Uani 1 1 d . . . . .
C20 C 0.9386(5) 0.2905(6) 0.4093(3) 0.0293(16) Uani 1 1 d . . . . .
H20A H 0.9266 0.2939 0.4551 0.035 Uiso 1 1 calc R U . . .
H20B H 0.9725 0.2223 0.4043 0.035 Uiso 1 1 calc R U . . .
C21 C 0.9234(6) 0.3820(6) 0.2764(4) 0.040(2) Uani 1 1 d . . . . .
H21 H 0.936 0.3773 0.2303 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8670(6) 0.2833(6) 0.2906(4) 0.0343(17) Uani 1 1 d . . . . .
H22A H 0.8086 0.2817 0.2592 0.041 Uiso 1 1 calc R U . . .
H22B H 0.9008 0.2153 0.2851 0.041 Uiso 1 1 calc R U . . .
C23 C 0.8478(5) 0.2903(5) 0.3610(3) 0.0274(15) Uani 1 1 d . . . . .
H23 H 0.8104 0.226 0.3701 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8708(6) 0.4871(6) 0.2846(3) 0.0335(17) Uani 1 1 d . . . . .
H24A H 0.8122 0.4871 0.2533 0.04 Uiso 1 1 calc R U . . .
H24B H 0.9069 0.551 0.2746 0.04 Uiso 1 1 calc R U . . .
C25 C 0.9952(4) 0.3885(6) 0.3956(3) 0.0302(15) Uani 1 1 d . . . . .
H25 H 1.0547 0.388 0.4268 0.036 Uiso 1 1 calc R U . . .
C26 C 0.9444(4) 0.4938(6) 0.4042(4) 0.0284(15) Uani 1 1 d . . . . .
H26A H 0.982 0.5571 0.3953 0.034 Uiso 1 1 calc R U . . .
H26B H 0.9333 0.4994 0.4501 0.034 Uiso 1 1 calc R U . . .
C27 C 0.7954(4) 0.3960(6) 0.3695(3) 0.0239(12) Uani 1 1 d . . . . .
H27A H 0.7364 0.3959 0.3387 0.029 Uiso 1 1 calc R U . . .
H27B H 0.7824 0.4 0.415 0.029 Uiso 1 1 calc R U . . .
C28 C 1.0134(5) 0.3815(6) 0.3247(4) 0.043(2) Uani 1 1 d . . . . .
H28A H 1.0512 0.4443 0.3155 0.051 Uiso 1 1 calc R U . . .
H28B H 1.0475 0.3137 0.319 0.051 Uiso 1 1 calc R U . . .
C29 C 0.8361(5) 0.6050(8) 0.5686(3) 0.0338(14) Uani 1 1 d D . . . .
H29A H 0.873(5) 0.673(7) 0.566(4) 0.041 Uiso 1 1 d . U . . .
H29B H 0.865(5) 0.524(6) 0.577(4) 0.041 Uiso 1 1 d D U . . .
C30 C 0.7476(5) 0.6139(8) 0.5837(3) 0.0352(16) Uani 1 1 d . . . . .
H30 H 0.709(5) 0.552(7) 0.599(4) 0.042 Uiso 1 1 d . U . . .
C31 C 0.7093(6) 0.7211(8) 0.5984(4) 0.048(2) Uani 1 1 d . . . . .
C32 C 0.7304(7) 0.9110(9) 0.6050(7) 0.078(3) Uani 1 1 d . . . . .
H32A H 0.6878 0.9368 0.5664 0.117 Uiso 1 1 calc R U . . .
H32B H 0.782 0.9616 0.6146 0.117 Uiso 1 1 calc R U . . .
H32C H 0.6988 0.9073 0.6431 0.117 Uiso 1 1 calc R U . . .
C33 C 0.6571(5) 0.3929(5) 0.8359(3) 0.0285(14) Uani 1 1 d . . . . .
C34 C 0.6416(5) 0.3872(6) 0.7700(4) 0.0358(17) Uani 1 1 d . . . . .
H34 H 0.6918 0.3801 0.7473 0.043 Uiso 1 1 calc R U . . .
C35 C 0.5526(6) 0.3916(9) 0.7338(5) 0.059(2) Uani 1 1 d . . . . .
H35 H 0.5416 0.3889 0.687 0.071 Uiso 1 1 calc R U . . .
C36 C 0.4814(5) 0.3999(10) 0.7688(5) 0.065(3) Uani 1 1 d . . . . .
H36 H 0.4204 0.4034 0.7457 0.078 Uiso 1 1 calc R U . . .
C37 C 0.4974(5) 0.4031(8) 0.8372(4) 0.0519(19) Uani 1 1 d . . . . .
H37 H 0.4473 0.4062 0.8603 0.062 Uiso 1 1 calc R U . . .
C38 C 0.5862(4) 0.4019(7) 0.8720(4) 0.0338(14) Uani 1 1 d . . . . .
C39 C 0.5617(6) 0.5067(9) 0.9674(5) 0.066(3) Uani 1 1 d . . . . .
H39A H 0.5862 0.5694 0.9465 0.1 Uiso 1 1 calc R U . . .
H39B H 0.5788 0.5126 1.0154 0.1 Uiso 1 1 calc R U . . .
H39C H 0.4949 0.5058 0.9553 0.1 Uiso 1 1 calc R U . . .
C40 C 0.5566(6) 0.3069(10) 0.9697(5) 0.061(3) Uani 1 1 d . . . . .
H40A H 0.49 0.3129 0.9581 0.091 Uiso 1 1 calc R U . . .
H40B H 0.5742 0.303 1.0177 0.091 Uiso 1 1 calc R U . . .
H40C H 0.5771 0.2407 0.9498 0.091 Uiso 1 1 calc R U . . .
C41 C 0.8392(5) 0.5064(5) 0.8574(3) 0.0195(13) Uani 1 1 d . . . . .
C42 C 0.7795(4) 0.6091(6) 0.8660(3) 0.0252(12) Uani 1 1 d . . . . .
H42A H 0.7203 0.604 0.8356 0.03 Uiso 1 1 calc R U . . .
H42B H 0.767 0.6118 0.9117 0.03 Uiso 1 1 calc R U . . .
C43 C 0.8289(6) 0.7118(6) 0.8515(4) 0.0372(18) Uani 1 1 d . . . . .
H43 H 0.7897 0.7762 0.8571 0.045 Uiso 1 1 calc R U . . .
C44 C 0.9304(5) 0.5191(6) 0.9055(4) 0.0325(17) Uani 1 1 d . . . . .
H44A H 0.9704 0.4559 0.9012 0.039 Uiso 1 1 calc R U . . .
H44B H 0.9187 0.5212 0.9514 0.039 Uiso 1 1 calc R U . . .
C45 C 0.9064(6) 0.6118(7) 0.7721(3) 0.0398(17) Uani 1 1 d . . . . .
H45 H 0.9181 0.6105 0.7257 0.048 Uiso 1 1 calc R U . . .
C46 C 0.9965(6) 0.6213(7) 0.8190(4) 0.046(2) Uani 1 1 d . . . . .
H46A H 1.0289 0.6882 0.809 0.055 Uiso 1 1 calc R U . . .
H46B H 1.0356 0.5576 0.8135 0.055 Uiso 1 1 calc R U . . .
C47 C 0.9783(5) 0.6258(7) 0.8899(4) 0.0396(19) Uani 1 1 d . . . . .
H47 H 1.0376 0.6334 0.9209 0.048 Uiso 1 1 calc R U . . .
C48 C 0.9179(6) 0.7233(6) 0.8976(4) 0.0378(19) Uani 1 1 d . . . . .
H48A H 0.9069 0.7275 0.9436 0.045 Uiso 1 1 calc R U . . .
H48B H 0.9488 0.7914 0.8876 0.045 Uiso 1 1 calc R U . . .
C49 C 0.8578(6) 0.5047(6) 0.7863(4) 0.0361(18) Uani 1 1 d . . . . .
H49A H 0.7994 0.4974 0.7552 0.043 Uiso 1 1 calc R U . . .
H49B H 0.8968 0.4413 0.7801 0.043 Uiso 1 1 calc R U . . .
C50 C 0.8447(6) 0.7082(7) 0.7807(4) 0.043(2) Uani 1 1 d . . . . .
H50A H 0.8738 0.777 0.7698 0.052 Uiso 1 1 calc R U . . .
H50B H 0.7856 0.7005 0.7505 0.052 Uiso 1 1 calc R U . . .
C51 C 0.8216(4) 0.2493(5) 0.8693(3) 0.0205(12) Uani 1 1 d . . . . .
C52 C 0.8839(8) 0.0396(7) 0.9305(4) 0.061(3) Uani 1 1 d . . . . .
H52A H 0.8794 0.0566 0.9769 0.074 Uiso 1 1 calc R U . . .
H52B H 0.9069 -0.036 0.9289 0.074 Uiso 1 1 calc R U . . .
C53 C 0.8634(6) 0.1039(8) 0.7931(3) 0.0440(19) Uani 1 1 d . . . . .
H53 H 0.8684 0.0871 0.7463 0.053 Uiso 1 1 calc R U . . .
C54 C 0.7967(6) 0.0273(7) 0.8162(5) 0.055(2) Uani 1 1 d . . . . .
H54A H 0.8163 -0.049 0.8109 0.066 Uiso 1 1 calc R U . . .
H54B H 0.7356 0.0371 0.7887 0.066 Uiso 1 1 calc R U . . .
C55 C 0.7907(7) 0.0485(7) 0.8882(5) 0.052(2) Uani 1 1 d . . . . .
H55 H 0.7474 -0.0043 0.9036 0.063 Uiso 1 1 calc R U . . .
C56 C 0.8290(6) 0.2241(6) 0.7984(3) 0.0402(19) Uani 1 1 d . . . . .
H56A H 0.8722 0.2755 0.7829 0.048 Uiso 1 1 calc R U . . .
H56B H 0.7685 0.2331 0.77 0.048 Uiso 1 1 calc R U . . .
C57 C 0.9487(6) 0.1160(9) 0.9073(4) 0.054(3) Uani 1 1 d . . . . .
H57 H 1.0102 0.1072 0.9354 0.065 Uiso 1 1 calc R U . . .
C58 C 0.9159(5) 0.2358(6) 0.9130(4) 0.0388(19) Uani 1 1 d . . . . .
H58A H 0.9118 0.2527 0.9594 0.047 Uiso 1 1 calc R U . . .
H58B H 0.9602 0.2868 0.8984 0.047 Uiso 1 1 calc R U . . .
C59 C 0.7563(6) 0.1686(6) 0.8941(5) 0.044(2) Uani 1 1 d . . . . .
H59A H 0.6943 0.1767 0.8678 0.053 Uiso 1 1 calc R U . . .
H59B H 0.7527 0.1849 0.9407 0.053 Uiso 1 1 calc R U . . .
C60 C 0.9564(6) 0.0929(8) 0.8365(4) 0.052(2) Uani 1 1 d . . . . .
H60A H 0.9801 0.0181 0.8327 0.062 Uiso 1 1 calc R U . . .
H60B H 0.9997 0.1449 0.8217 0.062 Uiso 1 1 calc R U . . .
C61 C 0.8527(4) 0.4079(8) 1.0760(3) 0.0338(15) Uani 1 1 d D . . . .
H61A H 0.879(5) 0.477(7) 1.076(4) 0.041 Uiso 1 1 d . U . . .
H61B H 0.895(5) 0.338(6) 1.090(4) 0.041 Uiso 1 1 d D U . . .
C62 C 0.7679(5) 0.4095(8) 1.0976(3) 0.0370(16) Uani 1 1 d . . . . .
H62 H 0.740(5) 0.481(7) 1.114(4) 0.044 Uiso 1 1 d . U . . .
C63 C 0.7271(5) 0.3077(7) 1.1205(3) 0.0398(18) Uani 1 1 d . . . . .
C64 C 0.7363(10) 0.1179(10) 1.1282(6) 0.088(4) Uani 1 1 d . . . . .
H64A H 0.7612 0.1048 1.1747 0.132 Uiso 1 1 calc R U . . .
H64B H 0.7537 0.0577 1.1015 0.132 Uiso 1 1 calc R U . . .
H64C H 0.6695 0.1224 1.1224 0.132 Uiso 1 1 calc R U . . .
C65 C 0.5746(10) 0.1594(13) 0.3849(7) 0.103(5) Uani 1 1 d . . . . .
H65A H 0.5138 0.195 0.3778 0.123 Uiso 1 1 calc R U . . .
H65B H 0.6149 0.2011 0.4194 0.123 Uiso 1 1 calc R U . . .
C66 C 0.5255(8) 0.8045(15) 0.8116(6) 0.109(5) Uani 1 1 d . . . . .
H66A H 0.4993 0.7303 0.8118 0.13 Uiso 1 1 calc R U . . .
H66B H 0.4742 0.8565 0.8004 0.13 Uiso 1 1 calc R U . . .
Au1 Au 0.74314(2) 0.60734(2) 0.47860(2) 0.02205(6) Uani 1 1 d . . . . .
Au2 Au 0.74889(2) 0.40333(2) 0.99150(2) 0.02173(6) Uani 1 1 d . . . . .
F1 F 0.8049(6) 0.6899(8) 0.0215(3) 0.110(3) Uani 1 1 d . . . . .
F2 F 0.8664(4) 0.8554(7) 0.1021(4) 0.102(3) Uani 1 1 d . . . . .
F3 F 0.7167(4) 0.8513(5) 0.1505(3) 0.0660(15) Uani 1 1 d . . . . .
F4 F 0.6533(4) 0.6911(6) 0.0704(4) 0.091(2) Uani 1 1 d . . . . .
F5 F 0.7038(7) 0.8782(8) 0.0249(3) 0.128(3) Uani 1 1 d . . . . .
F6 F 0.8107(4) 0.6710(5) 0.1462(3) 0.0701(16) Uani 1 1 d . . . . .
F7 F 0.7402(10) 0.1472(7) 0.5172(4) 0.176(6) Uani 1 1 d . . . . .
F8 F 0.8125(5) 0.3440(5) 0.5351(3) 0.0773(18) Uani 1 1 d . . . . .
F9 F 0.7712(6) 0.3514(5) 0.6508(3) 0.105(3) Uani 1 1 d . . . . .
F10 F 0.6902(4) 0.1581(5) 0.6331(4) 0.078(2) Uani 1 1 d . . . . .
F11 F 0.6450(4) 0.3160(8) 0.5474(6) 0.160(5) Uani 1 1 d . . . . .
F12 F 0.8599(4) 0.1805(7) 0.6200(4) 0.102(3) Uani 1 1 d . . . . .
N1 N 0.5986(3) 0.5981(6) 0.4206(3) 0.0316(12) Uani 1 1 d . . . . .
N2 N 0.5999(3) 0.4041(6) 0.9445(3) 0.0365(12) Uani 1 1 d . . . . .
O1 O 0.7635(4) 0.8038(5) 0.5918(3) 0.0554(16) Uani 1 1 d . . . . .
O2 O 0.6353(4) 0.7328(6) 0.6143(4) 0.075(2) Uani 1 1 d . . . . .
O3 O 0.7720(4) 0.2185(5) 1.1075(3) 0.0542(15) Uani 1 1 d . . . . .
O4 O 0.6630(4) 0.3097(7) 1.1486(3) 0.076(2) Uani 1 1 d . . . . .
P1 P 0.78488(9) 0.61665(14) 0.37494(6) 0.0165(3) Uani 1 1 d . . . . .
P2 P 0.77611(10) 0.38780(13) 0.88374(7) 0.0173(3) Uani 1 1 d . . . . .
Sb1 Sb 0.76044(4) 0.77503(5) 0.08364(2) 0.03808(13) Uani 1 1 d . . . . .
Sb2 Sb 0.75211(4) 0.24944(4) 0.58375(2) 0.03713(12) Uani 1 1 d . . . . .
Cl1 Cl 0.5631(2) 0.0263(3) 0.41352(14) 0.0839(8) Uani 1 1 d . . . . .
Cl2 Cl 0.61849(18) 0.1664(3) 0.31267(17) 0.0852(8) Uani 1 1 d . . . . .
Cl3 Cl 0.59253(19) 0.8108(3) 0.75188(15) 0.0911(10) Uani 1 1 d . . . . .
Cl4 Cl 0.5834(3) 0.8342(5) 0.88991(17) 0.136(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C6 1.372(9) . ?
C1 C2 1.388(8) . ?
C1 P1 1.854(6) . ?
C2 C3 1.383(9) . ?
C2 H2 0.95 . ?
C3 C4 1.396(11) . ?
C3 H3 0.95 . ?
C4 C5 1.356(11) . ?
C4 H4 0.95 . ?
C5 C6 1.416(9) . ?
C5 H5 0.95 . ?
C6 N1 1.470(8) . ?
C7 N1 1.506(11) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 N1 1.483(11) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C17 1.537(9) . ?
C9 C12 1.538(8) . ?
C9 C10 1.539(10) . ?
C9 P1 1.874(7) . ?
C10 C11 1.550(11) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C18 1.493(14) . ?
C11 C16 1.506(13) . ?
C11 H11 1 . ?
C12 C15 1.533(10) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C17 1.521(11) . ?
C13 C14 1.538(11) . ?
C13 C18 1.545(14) . ?
C13 H13 1 . ?
C14 C15 1.520(10) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.518(12) . ?
C15 H15 1 . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C27 1.533(9) . ?
C19 C24 1.545(9) . ?
C19 C26 1.553(9) . ?
C19 P1 1.866(6) . ?
C20 C25 1.520(10) . ?
C20 C23 1.534(10) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C28 1.523(11) . ?
C21 C22 1.527(11) . ?
C21 C24 1.531(10) . ?
C21 H21 1 . ?
C22 C23 1.526(10) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C27 1.536(10) . ?
C23 H23 1 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.520(10) . ?
C25 C28 1.533(10) . ?
C25 H25 1 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 C30 1.406(10) . ?
C29 Au1 2.114(6) . ?
C29 H29A 1.01(9) . ?
C29 H29B 1.08(7) . ?
C30 C31 1.483(13) . ?
C30 Au1 2.155(6) . ?
C30 H30 1.04(8) . ?
C31 O2 1.208(10) . ?
C31 O1 1.316(10) . ?
C32 O1 1.445(12) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C34 1.339(10) . ?
C33 C38 1.395(9) . ?
C33 P2 1.872(7) . ?
C34 C35 1.404(10) . ?
C34 H34 0.95 . ?
C35 C36 1.381(14) . ?
C35 H35 0.95 . ?
C36 C37 1.388(12) . ?
C36 H36 0.95 . ?
C37 C38 1.390(9) . ?
C37 H37 0.95 . ?
C38 N2 1.472(9) . ?
C39 N2 1.489(11) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 N2 1.487(11) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C49 1.536(9) . ?
C41 C44 1.543(9) . ?
C41 C42 1.567(9) . ?
C41 P2 1.859(7) . ?
C42 C43 1.512(10) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C48 1.497(12) . ?
C43 C50 1.517(11) . ?
C43 H43 1 . ?
C44 C47 1.548(10) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 C46 1.516(12) . ?
C45 C50 1.523(12) . ?
C45 C49 1.549(10) . ?
C45 H45 1 . ?
C46 C47 1.531(10) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C47 C48 1.517(11) . ?
C47 H47 1 . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C51 C56 1.516(9) . ?
C51 C59 1.533(10) . ?
C51 C58 1.539(9) . ?
C51 P2 1.869(6) . ?
C52 C57 1.479(15) . ?
C52 C55 1.510(14) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C53 C54 1.500(13) . ?
C53 C60 1.517(11) . ?
C53 C56 1.569(11) . ?
C53 H53 1 . ?
C54 C55 1.524(13) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C55 C59 1.570(11) . ?
C55 H55 1 . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C57 C60 1.510(12) . ?
C57 C58 1.556(11) . ?
C57 H57 1 . ?
C58 H58A 0.99 . ?
C58 H58B 0.99 . ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
C60 H60A 0.99 . ?
C60 H60B 0.99 . ?
C61 C62 1.406(10) . ?
C61 Au2 2.119(6) . ?
C61 H61A 0.93(9) . ?
C61 H61B 1.07(7) . ?
C62 C63 1.498(12) . ?
C62 Au2 2.155(6) . ?
C62 H62 1.06(9) . ?
C63 O4 1.196(9) . ?
C63 O3 1.331(10) . ?
C64 O3 1.434(12) . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 Cl2 1.725(13) . ?
C65 Cl1 1.752(17) . ?
C65 H65A 0.99 . ?
C65 H65B 0.99 . ?
C66 Cl3 1.711(11) . ?
C66 Cl4 1.731(12) . ?
C66 H66A 0.99 . ?
C66 H66B 0.99 . ?
Au1 N1 2.275(5) . ?
Au1 P1 2.3255(14) . ?
Au2 N2 2.259(5) . ?
Au2 P2 2.3306(14) . ?
F1 Sb1 1.858(6) . ?
F2 Sb1 1.841(6) . ?
F3 Sb1 1.871(5) . ?
F4 Sb1 1.875(5) . ?
F5 Sb1 1.849(7) . ?
F6 Sb1 1.875(5) . ?
F7 Sb2 1.843(7) . ?
F8 Sb2 1.859(5) . ?
F9 Sb2 1.848(6) . ?
F10 Sb2 1.858(5) . ?
F11 Sb2 1.830(7) . ?
F12 Sb2 1.851(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 120.4(6) . . ?
C6 C1 P1 118.6(4) . . ?
C2 C1 P1 120.9(5) . . ?
C3 C2 C1 120.4(6) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 118.8(7) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.8(7) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.2(6) . . ?
C1 C6 N1 122.7(5) . . ?
C5 C6 N1 118.0(6) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C9 C12 108.9(5) . . ?
C17 C9 C10 110.0(6) . . ?
C12 C9 C10 107.3(6) . . ?
C17 C9 P1 114.9(5) . . ?
C12 C9 P1 110.1(4) . . ?
C10 C9 P1 105.4(4) . . ?
C9 C10 C11 109.4(6) . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C18 C11 C16 112.2(8) . . ?
C18 C11 C10 109.7(8) . . ?
C16 C11 C10 108.8(7) . . ?
C18 C11 H11 108.7 . . ?
C16 C11 H11 108.7 . . ?
C10 C11 H11 108.7 . . ?
C15 C12 C9 109.8(5) . . ?
C15 C12 H12A 109.7 . . ?
C9 C12 H12A 109.7 . . ?
C15 C12 H12B 109.7 . . ?
C9 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C17 C13 C14 109.6(7) . . ?
C17 C13 C18 109.9(7) . . ?
C14 C13 C18 109.0(7) . . ?
C17 C13 H13 109.5 . . ?
C14 C13 H13 109.5 . . ?
C18 C13 H13 109.5 . . ?
C15 C14 C13 109.2(6) . . ?
C15 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C14 109.7(7) . . ?
C16 C15 C12 109.9(6) . . ?
C14 C15 C12 109.8(7) . . ?
C16 C15 H15 109.1 . . ?
C14 C15 H15 109.1 . . ?
C12 C15 H15 109.1 . . ?
C11 C16 C15 108.8(6) . . ?
C11 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C11 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C13 C17 C9 109.8(6) . . ?
C13 C17 H17A 109.7 . . ?
C9 C17 H17A 109.7 . . ?
C13 C17 H17B 109.7 . . ?
C9 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C11 C18 C13 108.8(6) . . ?
C11 C18 H18A 109.9 . . ?
C13 C18 H18A 109.9 . . ?
C11 C18 H18B 109.9 . . ?
C13 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C27 C19 C24 108.4(5) . . ?
C27 C19 C26 108.9(5) . . ?
C24 C19 C26 108.9(6) . . ?
C27 C19 P1 105.4(4) . . ?
C24 C19 P1 116.3(5) . . ?
C26 C19 P1 108.8(4) . . ?
C25 C20 C23 109.5(6) . . ?
C25 C20 H20A 109.8 . . ?
C23 C20 H20A 109.8 . . ?
C25 C20 H20B 109.8 . . ?
C23 C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
C28 C21 C22 108.8(6) . . ?
C28 C21 C24 109.9(7) . . ?
C22 C21 C24 109.7(6) . . ?
C28 C21 H21 109.5 . . ?
C22 C21 H21 109.5 . . ?
C24 C21 H21 109.5 . . ?
C23 C22 C21 109.6(6) . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C22 C23 C20 109.3(6) . . ?
C22 C23 C27 109.7(6) . . ?
C20 C23 C27 109.3(6) . . ?
C22 C23 H23 109.5 . . ?
C20 C23 H23 109.5 . . ?
C27 C23 H23 109.5 . . ?
C21 C24 C19 109.8(6) . . ?
C21 C24 H24A 109.7 . . ?
C19 C24 H24A 109.7 . . ?
C21 C24 H24B 109.7 . . ?
C19 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 C20 110.4(5) . . ?
C26 C25 C28 109.3(6) . . ?
C20 C25 C28 109.1(6) . . ?
C26 C25 H25 109.4 . . ?
C20 C25 H25 109.4 . . ?
C28 C25 H25 109.4 . . ?
C25 C26 C19 109.8(5) . . ?
C25 C26 H26A 109.7 . . ?
C19 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C19 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C19 C27 C23 110.2(5) . . ?
C19 C27 H27A 109.6 . . ?
C23 C27 H27A 109.6 . . ?
C19 C27 H27B 109.6 . . ?
C23 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C21 C28 C25 110.1(6) . . ?
C21 C28 H28A 109.6 . . ?
C25 C28 H28A 109.6 . . ?
C21 C28 H28B 109.6 . . ?
C25 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 Au1 72.3(4) . . ?
C30 C29 H29A 120(5) . . ?
Au1 C29 H29A 103(4) . . ?
C30 C29 H29B 113(4) . . ?
Au1 C29 H29B 110(4) . . ?
H29A C29 H29B 124(6) . . ?
C29 C30 C31 121.3(8) . . ?
C29 C30 Au1 69.2(3) . . ?
C31 C30 Au1 107.0(5) . . ?
C29 C30 H30 127(4) . . ?
C31 C30 H30 110(4) . . ?
Au1 C30 H30 111(4) . . ?
O2 C31 O1 122.5(9) . . ?
O2 C31 C30 124.1(8) . . ?
O1 C31 C30 113.4(7) . . ?
O1 C32 H32A 109.5 . . ?
O1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 122.1(7) . . ?
C34 C33 P2 121.0(5) . . ?
C38 C33 P2 116.9(5) . . ?
C33 C34 C35 121.3(8) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 117.5(8) . . ?
C36 C35 H35 121.3 . . ?
C34 C35 H35 121.3 . . ?
C35 C36 C37 121.2(7) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 120.4(8) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 117.5(7) . . ?
C37 C38 N2 118.5(6) . . ?
C33 C38 N2 123.9(6) . . ?
N2 C39 H39A 109.5 . . ?
N2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C40 H40A 109.5 . . ?
N2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C49 C41 C44 109.4(6) . . ?
C49 C41 C42 108.4(5) . . ?
C44 C41 C42 107.3(5) . . ?
C49 C41 P2 116.7(5) . . ?
C44 C41 P2 108.8(4) . . ?
C42 C41 P2 105.7(4) . . ?
C43 C42 C41 110.0(5) . . ?
C43 C42 H42A 109.7 . . ?
C41 C42 H42A 109.7 . . ?
C43 C42 H42B 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C48 C43 C42 111.1(6) . . ?
C48 C43 C50 110.3(7) . . ?
C42 C43 C50 109.0(7) . . ?
C48 C43 H43 108.8 . . ?
C42 C43 H43 108.8 . . ?
C50 C43 H43 108.8 . . ?
C41 C44 C47 109.7(6) . . ?
C41 C44 H44A 109.7 . . ?
C47 C44 H44A 109.7 . . ?
C41 C44 H44B 109.7 . . ?
C47 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C46 C45 C50 110.4(7) . . ?
C46 C45 C49 109.5(7) . . ?
C50 C45 C49 109.0(6) . . ?
C46 C45 H45 109.3 . . ?
C50 C45 H45 109.3 . . ?
C49 C45 H45 109.3 . . ?
C45 C46 C47 109.3(6) . . ?
C45 C46 H46A 109.8 . . ?
C47 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
C47 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
C48 C47 C46 109.4(6) . . ?
C48 C47 C44 110.0(6) . . ?
C46 C47 C44 109.2(7) . . ?
C48 C47 H47 109.4 . . ?
C46 C47 H47 109.4 . . ?
C44 C47 H47 109.4 . . ?
C43 C48 C47 109.5(6) . . ?
C43 C48 H48A 109.8 . . ?
C47 C48 H48A 109.8 . . ?
C43 C48 H48B 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
C41 C49 C45 109.5(6) . . ?
C41 C49 H49A 109.8 . . ?
C45 C49 H49A 109.8 . . ?
C41 C49 H49B 109.8 . . ?
C45 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
C43 C50 C45 109.2(6) . . ?
C43 C50 H50A 109.8 . . ?
C45 C50 H50A 109.8 . . ?
C43 C50 H50B 109.8 . . ?
C45 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
C56 C51 C59 110.1(6) . . ?
C56 C51 C58 109.4(6) . . ?
C59 C51 C58 107.5(6) . . ?
C56 C51 P2 115.3(5) . . ?
C59 C51 P2 105.4(5) . . ?
C58 C51 P2 108.8(4) . . ?
C57 C52 C55 110.6(7) . . ?
C57 C52 H52A 109.5 . . ?
C55 C52 H52A 109.5 . . ?
C57 C52 H52B 109.5 . . ?
C55 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C54 C53 C60 110.0(7) . . ?
C54 C53 C56 108.9(7) . . ?
C60 C53 C56 108.5(7) . . ?
C54 C53 H53 109.8 . . ?
C60 C53 H53 109.8 . . ?
C56 C53 H53 109.8 . . ?
C53 C54 C55 110.7(7) . . ?
C53 C54 H54A 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C52 C55 C54 110.4(8) . . ?
C52 C55 C59 107.5(8) . . ?
C54 C55 C59 108.0(7) . . ?
C52 C55 H55 110.3 . . ?
C54 C55 H55 110.3 . . ?
C59 C55 H55 110.3 . . ?
C51 C56 C53 109.7(6) . . ?
C51 C56 H56A 109.7 . . ?
C53 C56 H56A 109.7 . . ?
C51 C56 H56B 109.7 . . ?
C53 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
C52 C57 C60 110.8(8) . . ?
C52 C57 C58 110.1(7) . . ?
C60 C57 C58 109.0(8) . . ?
C52 C57 H57 109 . . ?
C60 C57 H57 109 . . ?
C58 C57 H57 109 . . ?
C51 C58 C57 108.8(6) . . ?
C51 C58 H58A 109.9 . . ?
C57 C58 H58A 109.9 . . ?
C51 C58 H58B 109.9 . . ?
C57 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
C51 C59 C55 110.2(6) . . ?
C51 C59 H59A 109.6 . . ?
C55 C59 H59A 109.6 . . ?
C51 C59 H59B 109.6 . . ?
C55 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C57 C60 C53 109.9(6) . . ?
C57 C60 H60A 109.7 . . ?
C53 C60 H60A 109.7 . . ?
C57 C60 H60B 109.7 . . ?
C53 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C62 C61 Au2 72.2(4) . . ?
C62 C61 H61A 113(5) . . ?
Au2 C61 H61A 106(5) . . ?
C62 C61 H61B 117(4) . . ?
Au2 C61 H61B 121(4) . . ?
H61A C61 H61B 119(6) . . ?
C61 C62 C63 121.4(8) . . ?
C61 C62 Au2 69.4(3) . . ?
C63 C62 Au2 107.5(5) . . ?
C61 C62 H62 123(4) . . ?
C63 C62 H62 113(4) . . ?
Au2 C62 H62 111(4) . . ?
O4 C63 O3 125.5(8) . . ?
O4 C63 C62 122.3(8) . . ?
O3 C63 C62 112.2(6) . . ?
O3 C64 H64A 109.5 . . ?
O3 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O3 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Cl2 C65 Cl1 114.2(8) . . ?
Cl2 C65 H65A 108.7 . . ?
Cl1 C65 H65A 108.7 . . ?
Cl2 C65 H65B 108.7 . . ?
Cl1 C65 H65B 108.7 . . ?
H65A C65 H65B 107.6 . . ?
Cl3 C66 Cl4 113.8(7) . . ?
Cl3 C66 H66A 108.8 . . ?
Cl4 C66 H66A 108.8 . . ?
Cl3 C66 H66B 108.8 . . ?
Cl4 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C29 Au1 C30 38.5(3) . . ?
C29 Au1 N1 151.2(2) . . ?
C30 Au1 N1 113.2(2) . . ?
C29 Au1 P1 124.65(19) . . ?
C30 Au1 P1 162.3(2) . . ?
N1 Au1 P1 84.04(13) . . ?
C61 Au2 C62 38.4(3) . . ?
C61 Au2 N2 150.9(2) . . ?
C62 Au2 N2 112.5(2) . . ?
C61 Au2 P2 124.30(19) . . ?
C62 Au2 P2 162.5(2) . . ?
N2 Au2 P2 84.82(14) . . ?
C6 N1 C8 111.8(7) . . ?
C6 N1 C7 110.2(6) . . ?
C8 N1 C7 109.7(6) . . ?
C6 N1 Au1 113.2(4) . . ?
C8 N1 Au1 105.2(5) . . ?
C7 N1 Au1 106.5(5) . . ?
C38 N2 C40 110.2(7) . . ?
C38 N2 C39 110.0(7) . . ?
C40 N2 C39 110.8(6) . . ?
C38 N2 Au2 112.9(4) . . ?
C40 N2 Au2 107.3(5) . . ?
C39 N2 Au2 105.5(5) . . ?
C31 O1 C32 116.5(7) . . ?
C63 O3 C64 115.1(8) . . ?
C1 P1 C19 107.0(3) . . ?
C1 P1 C9 107.3(3) . . ?
C19 P1 C9 117.6(3) . . ?
C1 P1 Au1 101.38(19) . . ?
C19 P1 Au1 112.9(2) . . ?
C9 P1 Au1 109.3(2) . . ?
C41 P2 C51 116.7(3) . . ?
C41 P2 C33 107.3(3) . . ?
C51 P2 C33 106.3(3) . . ?
C41 P2 Au2 113.1(2) . . ?
C51 P2 Au2 110.6(2) . . ?
C33 P2 Au2 101.34(19) . . ?
F2 Sb1 F5 92.7(4) . . ?
F2 Sb1 F1 92.9(4) . . ?
F5 Sb1 F1 96.3(4) . . ?
F2 Sb1 F3 88.5(3) . . ?
F5 Sb1 F3 87.9(4) . . ?
F1 Sb1 F3 175.6(4) . . ?
F2 Sb1 F6 89.8(4) . . ?
F5 Sb1 F6 175.9(4) . . ?
F1 Sb1 F6 86.9(3) . . ?
F3 Sb1 F6 88.9(3) . . ?
F2 Sb1 F4 176.5(4) . . ?
F5 Sb1 F4 90.0(4) . . ?
F1 Sb1 F4 89.1(3) . . ?
F3 Sb1 F4 89.3(3) . . ?
F6 Sb1 F4 87.4(3) . . ?
F11 Sb2 F7 91.9(6) . . ?
F11 Sb2 F9 90.9(5) . . ?
F7 Sb2 F9 176.7(6) . . ?
F11 Sb2 F12 179.3(5) . . ?
F7 Sb2 F12 87.5(5) . . ?
F9 Sb2 F12 89.7(4) . . ?
F11 Sb2 F10 90.9(3) . . ?
F7 Sb2 F10 90.2(4) . . ?
F9 Sb2 F10 91.5(3) . . ?
F12 Sb2 F10 88.8(3) . . ?
F11 Sb2 F8 88.2(3) . . ?
F7 Sb2 F8 91.0(4) . . ?
F9 Sb2 F8 87.4(3) . . ?
F12 Sb2 F8 92.1(3) . . ?
F10 Sb2 F8 178.5(3) . . ?

####################################################################### 
# 
# 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_MNB030919_a
_database_code_depnum_ccdc_archive 'CCDC 1967906'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-01-31 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         ?
_chemical_formula_sum            'C21 H20 N4 O5'
_chemical_formula_weight         408.41

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.4212(12)
_cell_length_b                   13.4652(8)
_cell_length_c                   9.4134(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.515(4)
_cell_angle_gamma                90
_cell_volume                     1908.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5737
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      25.15

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.104
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43146
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_av_R_equivalents  0.1385
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.215
_diffrn_reflns_theta_max         25.271
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3452
_reflns_number_gt                1836
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0913P)²+0.0670P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3452
_refine_ls_number_parameters     317
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.1430
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1833
_refine_ls_wR_factor_gt          0.1452
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.20199(19) 0.67799(19) -0.2114(3) 0.0556(8) Uani 1 1 d D U . . .
H1E H 0.155(3) 0.713(3) -0.222(5) 0.083 Uiso 1 1 d . U . . .
C1 C 0.2561(3) 0.6890(3) -0.0701(4) 0.0549(10) Uani 0.851(4) 1 d D U P A 1
H1A H 0.225984 0.732472 -0.010895 0.066 Uiso 0.851(4) 1 calc R U P A 1
H1B H 0.313124 0.720531 -0.076524 0.066 Uiso 0.851(4) 1 calc R U P A 1
C2 C 0.2735(3) 0.5877(3) 0.0019(6) 0.0502(13) Uani 0.851(4) 1 d D U P A 1
H2A H 0.296727 0.543378 -0.065069 0.060 Uiso 0.851(4) 1 calc R U P A 1
H2B H 0.320918 0.595312 0.090768 0.060 Uiso 0.851(4) 1 calc R U P A 1
C3 C 0.1977(3) 0.5381(3) 0.0426(5) 0.0458(11) Uani 0.851(4) 1 d D U P A 1
H3A H 0.147028 0.538732 -0.042398 0.055 Uiso 0.851(4) 1 calc R U P A 1
H3B H 0.179997 0.576909 0.121084 0.055 Uiso 0.851(4) 1 calc R U P A 1
C4 C 0.2153(3) 0.4308(3) 0.0944(4) 0.0407(11) Uani 0.851(4) 1 d D U P A 1
H4A H 0.239913 0.393569 0.021352 0.049 Uiso 0.851(4) 1 calc R U P A 1
H4B H 0.158255 0.399286 0.100763 0.049 Uiso 0.851(4) 1 calc R U P A 1
C5 C 0.2800(3) 0.4227(3) 0.2429(4) 0.0331(12) Uani 0.851(4) 1 d D U P A 1
H5 H 0.333310 0.464096 0.239035 0.040 Uiso 0.851(4) 1 calc R U P A 1
C1' C 0.2561(3) 0.6890(3) -0.0701(4) 0.0549(10) Uani 0.149(4) 1 d D U P A 2
H1C H 0.217552 0.707862 -0.002918 0.066 Uiso 0.149(4) 1 calc R U P A 2
H1D H 0.297646 0.744805 -0.072123 0.066 Uiso 0.149(4) 1 calc R U P A 2
C2' C 0.3075(19) 0.6026(19) -0.011(3) 0.053(3) Uani 0.149(4) 1 d D U P A 2
H2C H 0.371604 0.618634 0.017054 0.064 Uiso 0.149(4) 1 calc R U P A 2
H2D H 0.298672 0.547430 -0.081996 0.064 Uiso 0.149(4) 1 calc R U P A 2
C3' C 0.2722(17) 0.5771(15) 0.117(3) 0.051(3) Uani 0.149(4) 1 d D U P A 2
H3C H 0.207256 0.566189 0.089473 0.061 Uiso 0.149(4) 1 calc R U P A 2
H3D H 0.284195 0.631240 0.190228 0.061 Uiso 0.149(4) 1 calc R U P A 2
C4' C 0.3196(14) 0.4817(13) 0.180(2) 0.041(3) Uani 0.149(4) 1 d D U P A 2
H4C H 0.368758 0.498732 0.263074 0.049 Uiso 0.149(4) 1 calc R U P A 2
H4D H 0.345605 0.449098 0.104784 0.049 Uiso 0.149(4) 1 calc R U P A 2
C5' C 0.2561(16) 0.4094(11) 0.2316(13) 0.038(3) Uani 0.149(4) 1 d D U P A 2
H5' H 0.200618 0.396000 0.156809 0.045 Uiso 0.149(4) 1 calc R U P A 2
O2 O 0.56067(19) 0.04916(19) 0.7271(3) 0.0689(9) Uani 1 1 d . . . . .
O3 O 0.60864(18) 0.1904(2) 0.8200(3) 0.0614(8) Uani 1 1 d . . . . .
O4 O -0.0652(2) 0.2846(3) 0.6368(4) 0.1003(13) Uani 1 1 d . . . . .
O5 O -0.0186(2) 0.4052(3) 0.7818(5) 0.0923(11) Uani 1 1 d . . . . .
N1 N 0.3278(2) 0.1524(2) 0.2804(3) 0.0380(8) Uani 1 1 d . . . . .
H1 H 0.324(2) 0.100(3) 0.249(4) 0.046 Uiso 1 1 d . U . . .
N2 N 0.5599(2) 0.1404(2) 0.7266(3) 0.0485(8) Uani 1 1 d . . . . .
N3 N 0.2244(2) 0.5538(2) 0.5573(3) 0.0402(8) Uani 1 1 d . . . . .
H3 H 0.231(2) 0.596(3) 0.625(4) 0.048 Uiso 1 1 d . U . . .
N4 N -0.0164(3) 0.3565(3) 0.6735(5) 0.0700(11) Uani 1 1 d . . . . .
C6 C 0.3114(2) 0.3173(2) 0.2785(3) 0.0319(8) Uani 1 1 d D . . . .
C7 C 0.2823(2) 0.2309(2) 0.2096(4) 0.0370(9) Uani 1 1 d . . . . .
H7 H 0.236644 0.226082 0.124089 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3888(2) 0.1867(2) 0.3971(3) 0.0306(8) Uani 1 1 d . . . . .
C9 C 0.3803(2) 0.2911(2) 0.3989(3) 0.0298(8) Uani 1 1 d . . . . .
C10 C 0.4361(2) 0.3448(2) 0.5102(3) 0.0354(8) Uani 1 1 d . . . . .
H10 H 0.432599 0.415181 0.512320 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4950(2) 0.2958(2) 0.6148(3) 0.0367(8) Uani 1 1 d . . . . .
H11 H 0.532983 0.331562 0.690545 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4994(2) 0.1919(2) 0.6100(4) 0.0366(8) Uani 1 1 d . . . . .
C13 C 0.4480(2) 0.1361(2) 0.5028(4) 0.0377(9) Uani 1 1 d . . . . .
H13 H 0.452892 0.065812 0.501224 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2399(2) 0.4624(2) 0.3655(3) 0.0338(8) Uani 1 1 d D . . . .
C15 C 0.2705(2) 0.5416(2) 0.4510(4) 0.0382(9) Uani 1 1 d . . . . .
H15 H 0.318036 0.583089 0.438152 0.046 Uiso 1 1 calc R U . . .
C16 C 0.1686(2) 0.4227(2) 0.4209(3) 0.0343(8) Uani 1 1 d . . . . .
C17 C 0.1609(2) 0.4817(2) 0.5422(4) 0.0358(8) Uani 1 1 d . . . . .
C18 C 0.1007(2) 0.4620(3) 0.6259(4) 0.0446(9) Uani 1 1 d . . . . .
H18 H 0.096235 0.502221 0.706892 0.054 Uiso 1 1 calc R U . . .
C19 C 0.0473(2) 0.3810(3) 0.5860(4) 0.0493(10) Uani 1 1 d . . . . .
C20 C 0.0510(3) 0.3212(3) 0.4672(4) 0.0518(10) Uani 1 1 d . . . . .
H20 H 0.011444 0.266632 0.443574 0.062 Uiso 1 1 calc R U . . .
C21 C 0.1113(2) 0.3411(2) 0.3848(4) 0.0439(9) Uani 1 1 d . . . . .
H21 H 0.114618 0.300309 0.303803 0.053 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
O1 C1' 1.416(4) . ?
O1 C1 1.416(4) . ?
O1 H1E 0.86(5) . ?
C1 C2 1.521(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.467(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.531(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.536(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.514(5) . ?
C5 C14 1.520(5) . ?
C5 H5 1.0000 . ?
C1' C2' 1.450(16) . ?
C1' H1C 0.9900 . ?
C1' H1D 0.9900 . ?
C2' C3' 1.469(19) . ?
C2' H2C 0.9900 . ?
C2' H2D 0.9900 . ?
C3' C4' 1.531(17) . ?
C3' H3C 0.9900 . ?
C3' H3D 0.9900 . ?
C4' C5' 1.532(19) . ?
C4' H4C 0.9900 . ?
C4' H4D 0.9900 . ?
C5' C6 1.515(10) . ?
C5' C14 1.516(10) . ?
C5' H5' 1.0000 . ?
O2 N2 1.229(4) . ?
O3 N2 1.226(4) . ?
O4 N4 1.228(5) . ?
O5 N4 1.218(5) . ?
N1 C7 1.361(4) . ?
N1 C8 1.362(4) . ?
N1 H1 0.76(3) . ?
N2 C12 1.453(4) . ?
N3 C15 1.357(4) . ?
N3 C17 1.364(4) . ?
N3 H3 0.84(3) . ?
N4 C19 1.451(5) . ?
C6 C7 1.359(4) . ?
C6 C9 1.420(4) . ?
C7 H7 0.9500 . ?
C8 C13 1.376(4) . ?
C8 C9 1.412(4) . ?
C9 C10 1.403(4) . ?
C10 C11 1.358(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.366(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.358(4) . ?
C14 C16 1.419(4) . ?
C15 H15 0.9500 . ?
C16 C21 1.405(5) . ?
C16 C17 1.417(4) . ?
C17 C18 1.367(5) . ?
C18 C19 1.370(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(5) . ?
C20 C21 1.361(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1' O1 H1E 111(3) . . ?
C1 O1 H1E 111(3) . . ?
O1 C1 C2 109.6(3) . . ?
O1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
O1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C3 C2 C1 116.8(4) . . ?
C3 C2 H2A 108.1 . . ?
C1 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
C1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C2 C3 C4 114.6(3) . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 C5 113.1(3) . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C14 108.9(3) . . ?
C6 C5 C4 112.4(3) . . ?
C14 C5 C4 112.1(3) . . ?
C6 C5 H5 107.8 . . ?
C14 C5 H5 107.8 . . ?
C4 C5 H5 107.8 . . ?
O1 C1' C2' 116.0(14) . . ?
O1 C1' H1C 108.3 . . ?
C2' C1' H1C 108.3 . . ?
O1 C1' H1D 108.3 . . ?
C2' C1' H1D 108.3 . . ?
H1C C1' H1D 107.4 . . ?
C1' C2' C3' 103.6(15) . . ?
C1' C2' H2C 111.0 . . ?
C3' C2' H2C 111.0 . . ?
C1' C2' H2D 111.0 . . ?
C3' C2' H2D 111.0 . . ?
H2C C2' H2D 109.0 . . ?
C2' C3' C4' 106.4(15) . . ?
C2' C3' H3C 110.4 . . ?
C4' C3' H3C 110.4 . . ?
C2' C3' H3D 110.4 . . ?
C4' C3' H3D 110.4 . . ?
H3C C3' H3D 108.6 . . ?
C3' C4' C5' 111.8(15) . . ?
C3' C4' H4C 109.3 . . ?
C5' C4' H4C 109.3 . . ?
C3' C4' H4D 109.3 . . ?
C5' C4' H4D 109.3 . . ?
H4C C4' H4D 107.9 . . ?
C6 C5' C14 109.1(7) . . ?
C6 C5' C4' 104.8(14) . . ?
C14 C5' C4' 101.3(15) . . ?
C6 C5' H5' 113.6 . . ?
C14 C5' H5' 113.6 . . ?
C4' C5' H5' 113.6 . . ?
C7 N1 C8 108.9(3) . . ?
C7 N1 H1 123(3) . . ?
C8 N1 H1 127(3) . . ?
O3 N2 O2 122.8(3) . . ?
O3 N2 C12 118.3(3) . . ?
O2 N2 C12 119.0(3) . . ?
C15 N3 C17 108.5(3) . . ?
C15 N3 H3 130(2) . . ?
C17 N3 H3 121(2) . . ?
O5 N4 O4 122.2(4) . . ?
O5 N4 C19 119.8(4) . . ?
O4 N4 C19 117.9(4) . . ?
C7 C6 C9 106.3(3) . . ?
C7 C6 C5 129.8(3) . . ?
C9 C6 C5 123.9(3) . . ?
C7 C6 C5' 117.0(9) . . ?
C9 C6 C5' 135.4(8) . . ?
C6 C7 N1 110.4(3) . . ?
C6 C7 H7 124.8 . . ?
N1 C7 H7 124.8 . . ?
N1 C8 C13 130.5(3) . . ?
N1 C8 C9 107.3(3) . . ?
C13 C8 C9 122.2(3) . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 C6 134.4(3) . . ?
C8 C9 C6 107.0(3) . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 123.2(3) . . ?
C13 C12 N2 118.1(3) . . ?
C11 C12 N2 118.6(3) . . ?
C12 C13 C8 116.8(3) . . ?
C12 C13 H13 121.6 . . ?
C8 C13 H13 121.6 . . ?
C15 C14 C16 106.0(3) . . ?
C15 C14 C5' 139.8(10) . . ?
C16 C14 C5' 114.1(10) . . ?
C15 C14 C5 125.4(3) . . ?
C16 C14 C5 128.5(3) . . ?
N3 C15 C14 111.2(3) . . ?
N3 C15 H15 124.4 . . ?
C14 C15 H15 124.4 . . ?
C21 C16 C17 118.4(3) . . ?
C21 C16 C14 134.6(3) . . ?
C17 C16 C14 107.0(3) . . ?
N3 C17 C18 129.8(3) . . ?
N3 C17 C16 107.4(3) . . ?
C18 C17 C16 122.8(3) . . ?
C17 C18 C19 116.1(3) . . ?
C17 C18 H18 122.0 . . ?
C19 C18 H18 122.0 . . ?
C18 C19 C20 123.7(3) . . ?
C18 C19 N4 117.8(4) . . ?
C20 C19 N4 118.4(4) . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C16 119.2(3) . . ?
C20 C21 H21 120.4 . . ?
C16 C21 H21 120.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1E O4 0.86(5) 1.99(5) 2.765(4) 150(4) 2 yes
N1 H1 O2 0.76(3) 2.66(4) 3.222(4) 133(3) 3_656 yes
N3 H3 O1 0.84(3) 2.02(4) 2.826(4) 159(3) 1_556 yes

_refine_diff_density_max         0.234
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_MNB443
_database_code_depnum_ccdc_archive 'CCDC 1967905'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-01-31 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C28 H34 Au B10 P2, F6 Sb, C H2 Cl2'
_chemical_formula_sum            'C29 H36 Au B10 Cl2 F6 P2 Sb'
_chemical_formula_weight         1058.25
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P n'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_Int_Tables_number      7
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   10.0221(4)
_cell_length_b                   13.3021(5)
_cell_length_c                   14.7578(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.633(2)
_cell_angle_gamma                90
_cell_volume                     1957.94(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      72.23

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    14.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.3761
_exptl_absorpt_correction_T_max  0.7536

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_source_type              'Incoatec microfocus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_number            33142
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.322
_diffrn_reflns_theta_max         72.227
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.869
_diffrn_reflns_point_group_measured_fraction_max 0.865
_reflns_Friedel_fraction_full    0.739
_reflns_Friedel_fraction_max     0.731
_reflns_Friedel_coverage         0.729
_reflns_number_total             6696
_reflns_number_gt                6473
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+1.6876P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6696
_refine_ls_number_parameters     475
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0755
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2613 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.034(9)
_refine_diff_density_max         0.939
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.103

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.298 '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'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.009 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'

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
C1 C 0.3672(11) 0.8252(8) 0.3092(6) 0.036(2) Uani 1 1 d D . . . .
C2 C 0.3624(12) 0.7264(8) 0.2844(7) 0.039(2) Uani 1 1 d D . . . .
H2A H 0.269(8) 0.685(8) 0.269(8) 0.047 Uiso 1 1 d D U . . .
C3 C 0.5351(9) 0.7359(5) 0.6470(6) 0.0270(16) Uani 1 1 d . . . . .
C4 C 0.5275(8) 0.6109(5) 0.6183(5) 0.0250(15) Uani 1 1 d . . . . .
C5 C 0.5426(8) 0.9343(6) 0.5675(5) 0.0289(16) Uani 1 1 d . . . . .
C6 C 0.6419(9) 0.9302(6) 0.5074(6) 0.0366(18) Uani 1 1 d . . . . .
H6 H 0.646076 0.874507 0.46743 0.044 Uiso 1 1 calc R U . . .
C7 C 0.7331(10) 1.0066(8) 0.5062(7) 0.043(2) Uani 1 1 d . . . . .
H7 H 0.802407 1.001965 0.466881 0.052 Uiso 1 1 calc R U . . .
C8 C 0.7266(10) 1.0903(7) 0.5610(7) 0.044(2) Uani 1 1 d . . . . .
H8 H 0.789599 1.143434 0.55884 0.053 Uiso 1 1 calc R U . . .
C9 C 0.6261(11) 1.0953(7) 0.6194(7) 0.046(2) Uani 1 1 d . . . . .
H9 H 0.619743 1.152381 0.6574 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5355(10) 1.0177(7) 0.6223(6) 0.0382(19) Uani 1 1 d . . . . .
H10 H 0.467382 1.021712 0.662606 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2849(8) 0.8566(6) 0.6248(5) 0.0282(16) Uani 1 1 d . . . . .
C12 C 0.2860(9) 0.9004(7) 0.7115(6) 0.0343(18) Uani 1 1 d . . . . .
H12 H 0.368878 0.916463 0.745345 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1676(10) 0.9200(8) 0.7474(7) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.169281 0.948398 0.806546 0.054 Uiso 1 1 calc R U . . .
C14 C 0.0454(11) 0.8991(9) 0.6984(8) 0.056(3) Uani 1 1 d . . . . .
H14 H -0.036242 0.914847 0.722987 0.067 Uiso 1 1 calc R U . . .
C15 C 0.0439(10) 0.8553(9) 0.6143(8) 0.051(2) Uani 1 1 d . . . . .
H15 H -0.039517 0.838452 0.581647 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1621(9) 0.8351(7) 0.5759(6) 0.0359(18) Uani 1 1 d . . . . .
H16 H 0.159326 0.806824 0.516625 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5128(8) 0.4803(6) 0.4594(5) 0.0289(16) Uani 1 1 d . . . . .
C18 C 0.6031(11) 0.5108(6) 0.3996(7) 0.042(2) Uani 1 1 d . . . . .
H18 H 0.61202 0.580163 0.385907 0.05 Uiso 1 1 calc R U . . .
C19 C 0.6806(13) 0.4401(8) 0.3595(8) 0.054(3) Uani 1 1 d . . . . .
H19 H 0.744326 0.460906 0.319782 0.064 Uiso 1 1 calc R U . . .
C20 C 0.6643(13) 0.3394(8) 0.3778(9) 0.057(3) Uani 1 1 d . . . . .
H20 H 0.715147 0.290374 0.349406 0.069 Uiso 1 1 calc R U . . .
C21 C 0.5750(12) 0.3104(7) 0.4369(8) 0.049(2) Uani 1 1 d . . . . .
H21 H 0.565429 0.240994 0.449864 0.059 Uiso 1 1 calc R U . . .
C22 C 0.4982(10) 0.3800(6) 0.4782(7) 0.0388(19) Uani 1 1 d . . . . .
H22 H 0.436207 0.358729 0.519002 0.047 Uiso 1 1 calc R U . . .
C23 C 0.2628(8) 0.5292(6) 0.5414(5) 0.0264(15) Uani 1 1 d . . . . .
C24 C 0.2517(9) 0.4493(7) 0.6005(6) 0.040(2) Uani 1 1 d . . . . .
H24 H 0.330396 0.417732 0.628248 0.049 Uiso 1 1 calc R U . . .
C25 C 0.1263(10) 0.4149(8) 0.6195(7) 0.048(2) Uani 1 1 d . . . . .
H25 H 0.119622 0.362258 0.662347 0.058 Uiso 1 1 calc R U . . .
C26 C 0.0108(10) 0.4577(8) 0.5758(8) 0.049(2) Uani 1 1 d . . . . .
H26 H -0.074809 0.431962 0.586087 0.059 Uiso 1 1 calc R U . . .
C27 C 0.0211(9) 0.5378(7) 0.5176(7) 0.0396(19) Uani 1 1 d . . . . .
H27 H -0.057667 0.569066 0.489692 0.047 Uiso 1 1 calc R U . . .
C28 C 0.1457(9) 0.5727(6) 0.4996(6) 0.0325(17) Uani 1 1 d . . . . .
H28 H 0.151761 0.626953 0.458361 0.039 Uiso 1 1 calc R U . . .
Au1 Au 0.39504(2) 0.73422(2) 0.43211(2) 0.02329(9) Uani 1 1 d . . . . .
F1 F 1.0584(7) 0.7503(6) 0.3252(6) 0.069(2) Uani 1 1 d . . . . .
F2 F 0.8770(11) 0.7682(5) 0.4419(5) 0.058(2) Uani 1 1 d . . . . .
F3 F 0.6894(7) 0.7947(8) 0.3071(7) 0.089(3) Uani 1 1 d . . . . .
F4 F 0.8714(10) 0.7753(6) 0.1885(5) 0.069(2) Uani 1 1 d . . . . .
F5 F 0.9050(10) 0.9105(5) 0.3197(6) 0.076(2) Uani 1 1 d . . . . .
F6 F 0.8399(9) 0.6347(5) 0.3103(5) 0.070(2) Uani 1 1 d . . . . .
P1 P 0.4341(2) 0.82505(17) 0.57043(14) 0.0245(4) Uani 1 1 d . . . . .
P2 P 0.41996(19) 0.57903(13) 0.51052(13) 0.0232(4) Uani 1 1 d . . . . .
Sb1 Sb 0.87407(6) 0.77234(4) 0.31512(4) 0.02938(14) Uani 1 1 d . . . . .
B1 B 0.6677(9) 0.6808(7) 0.6000(7) 0.0304(18) Uani 1 1 d . . . . .
H1 H 0.696298 0.700575 0.53074 0.036 Uiso 1 1 calc R U . . .
B2 B 0.4521(10) 0.6533(7) 0.7105(6) 0.0316(18) Uani 1 1 d . . . . .
H2 H 0.340872 0.65489 0.713233 0.038 Uiso 1 1 calc R U . . .
B3 B 0.6942(12) 0.7656(7) 0.6938(7) 0.036(2) Uani 1 1 d . . . . .
H3 H 0.743191 0.840645 0.687366 0.043 Uiso 1 1 calc R U . . .
B4 B 0.5602(13) 0.7471(8) 0.7627(7) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.520217 0.810785 0.801671 0.047 Uiso 1 1 calc R U . . .
B5 B 0.6798(10) 0.5558(8) 0.6434(7) 0.036(2) Uani 1 1 d . . . . .
H5 H 0.719035 0.492551 0.603495 0.044 Uiso 1 1 calc R U . . .
B6 B 0.5476(11) 0.5390(8) 0.7129(7) 0.038(2) Uani 1 1 d . . . . .
H6A H 0.499346 0.463679 0.718863 0.046 Uiso 1 1 calc R U . . .
B7 B 0.7878(11) 0.6512(8) 0.6930(8) 0.045(3) Uani 1 1 d . . . . .
H7A H 0.898081 0.650627 0.685884 0.054 Uiso 1 1 calc R U . . .
B8 B 0.5696(13) 0.6235(9) 0.8066(7) 0.046(3) Uani 1 1 d . . . . .
H8A H 0.535674 0.604444 0.874631 0.055 Uiso 1 1 calc R U . . .
B9 B 0.7173(14) 0.6925(10) 0.7960(9) 0.054(3) Uani 1 1 d . . . . .
H9A H 0.782104 0.719202 0.857398 0.065 Uiso 1 1 calc R U . . .
B10 B 0.7092(12) 0.5645(9) 0.7651(8) 0.047(3) Uani 1 1 d . . . . .
H10A H 0.769005 0.506644 0.80664 0.056 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2564(7) 0.0505(4) 0.4239(3) 0.124(2) Uani 1 1 d . U . . .
C29 C 0.219(2) 0.123(2) 0.5133(15) 0.133(5) Uani 1 1 d . U . . .
H29A H 0.244383 0.084744 0.570048 0.159 Uiso 1 1 calc R U . . .
H29B H 0.276148 0.183543 0.514912 0.159 Uiso 1 1 calc R U . . .
Cl2 Cl 0.0605(7) 0.1597(8) 0.5143(6) 0.169(3) Uani 1 1 d . U . . .
H1A H 0.282(8) 0.874(7) 0.314(6) 0.03(2) Uiso 1 1 d D . . . .
H1B H 0.455(9) 0.865(9) 0.293(8) 0.07(4) Uiso 1 1 d D . . . .
H2B H 0.429(10) 0.673(7) 0.256(7) 0.05(3) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C2 1.365(15) . ?
C1 Au1 2.176(9) . ?
C1 H1A 1.08(6) . ?
C1 H1B 1.08(6) . ?
C2 Au1 2.175(10) . ?
C2 H2A 1.09(6) . ?
C2 H2B 1.08(6) . ?
C3 B4 1.707(13) . ?
C3 B2 1.711(13) . ?
C3 C4 1.715(10) . ?
C3 B3 1.721(14) . ?
C3 B1 1.722(13) . ?
C3 P1 1.867(8) . ?
C4 B6 1.688(11) . ?
C4 B5 1.701(12) . ?
C4 B2 1.716(12) . ?
C4 B1 1.727(12) . ?
C4 P2 1.880(7) . ?
C5 C10 1.378(11) . ?
C5 C6 1.399(12) . ?
C5 P1 1.818(8) . ?
C6 C7 1.368(13) . ?
C6 H6 0.95 . ?
C7 C8 1.382(14) . ?
C7 H7 0.95 . ?
C8 C9 1.390(15) . ?
C8 H8 0.95 . ?
C9 C10 1.378(13) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?
C11 C16 1.394(11) . ?
C11 C12 1.405(11) . ?
C11 P1 1.814(8) . ?
C12 C13 1.371(13) . ?
C12 H12 0.95 . ?
C13 C14 1.388(15) . ?
C13 H13 0.95 . ?
C14 C15 1.370(15) . ?
C14 H14 0.95 . ?
C15 C16 1.389(14) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C17 C22 1.374(11) . ?
C17 C18 1.386(13) . ?
C17 P2 1.815(8) . ?
C18 C19 1.388(13) . ?
C18 H18 0.95 . ?
C19 C20 1.379(15) . ?
C19 H19 0.95 . ?
C20 C21 1.364(16) . ?
C20 H20 0.95 . ?
C21 C22 1.384(13) . ?
C21 H21 0.95 . ?
C22 H22 0.95 . ?
C23 C24 1.386(11) . ?
C23 C28 1.396(11) . ?
C23 P2 1.808(8) . ?
C24 C25 1.392(13) . ?
C24 H24 0.95 . ?
C25 C26 1.390(14) . ?
C25 H25 0.95 . ?
C26 C27 1.379(14) . ?
C26 H26 0.95 . ?
C27 C28 1.382(13) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
Au1 P2 2.3678(17) . ?
Au1 P1 2.371(2) . ?
F1 Sb1 1.862(7) . ?
F2 Sb1 1.870(8) . ?
F3 Sb1 1.867(7) . ?
F4 Sb1 1.867(7) . ?
F5 Sb1 1.863(6) . ?
F6 Sb1 1.863(6) . ?
B1 B7 1.778(14) . ?
B1 B5 1.782(13) . ?
B1 B3 1.786(13) . ?
B1 H1 1.12 . ?
B2 B4 1.778(15) . ?
B2 B6 1.795(14) . ?
B2 B8 1.796(14) . ?
B2 H2 1.12 . ?
B3 B4 1.779(18) . ?
B3 B7 1.788(14) . ?
B3 B9 1.790(17) . ?
B3 H3 1.12 . ?
B4 B9 1.759(17) . ?
B4 B8 1.768(15) . ?
B4 H4 1.12 . ?
B5 B6 1.767(16) . ?
B5 B7 1.779(15) . ?
B5 B10 1.795(15) . ?
B5 H5 1.12 . ?
B6 B10 1.757(15) . ?
B6 B8 1.779(16) . ?
B6 H6A 1.12 . ?
B7 B10 1.803(18) . ?
B7 B9 1.823(19) . ?
B7 H7A 1.12 . ?
B8 B9 1.762(19) . ?
B8 B10 1.765(19) . ?
B8 H8A 1.12 . ?
B9 B10 1.762(17) . ?
B9 H9A 1.12 . ?
B10 H10A 1.12 . ?
Cl1 C29 1.70(2) . ?
C29 Cl2 1.66(2) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?

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
C2 C1 Au1 71.7(6) . . ?
C2 C1 H1A 126(5) . . ?
Au1 C1 H1A 108(5) . . ?
C2 C1 H1B 115(7) . . ?
Au1 C1 H1B 115(7) . . ?
H1A C1 H1B 113(9) . . ?
C1 C2 Au1 71.7(5) . . ?
C1 C2 H2A 123(6) . . ?
Au1 C2 H2A 106(6) . . ?
C1 C2 H2B 137(6) . . ?
Au1 C2 H2B 112(6) . . ?
H2A C2 H2B 98(9) . . ?
B4 C3 B2 62.7(6) . . ?
B4 C3 C4 109.3(6) . . ?
B2 C3 C4 60.1(5) . . ?
B4 C3 B3 62.5(7) . . ?
B2 C3 B3 114.1(7) . . ?
C4 C3 B3 109.8(6) . . ?
B4 C3 B1 113.3(7) . . ?
B2 C3 B1 112.5(6) . . ?
C4 C3 B1 60.3(5) . . ?
B3 C3 B1 62.5(6) . . ?
B4 C3 P1 124.6(6) . . ?
B2 C3 P1 118.4(6) . . ?
C4 C3 P1 117.2(5) . . ?
B3 C3 P1 121.5(5) . . ?
B1 C3 P1 114.9(6) . . ?
B6 C4 B5 62.8(6) . . ?
B6 C4 C3 110.2(6) . . ?
B5 C4 C3 110.3(6) . . ?
B6 C4 B2 63.7(6) . . ?
B5 C4 B2 115.1(6) . . ?
C3 C4 B2 59.8(5) . . ?
B6 C4 B1 113.6(6) . . ?
B5 C4 B1 62.6(5) . . ?
C3 C4 B1 60.0(5) . . ?
B2 C4 B1 112.0(6) . . ?
B6 C4 P2 125.7(6) . . ?
B5 C4 P2 121.0(6) . . ?
C3 C4 P2 115.8(5) . . ?
B2 C4 P2 119.0(5) . . ?
B1 C4 P2 113.4(5) . . ?
C10 C5 C6 119.0(8) . . ?
C10 C5 P1 124.4(7) . . ?
C6 C5 P1 116.6(6) . . ?
C7 C6 C5 119.8(8) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 121.5(9) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 118.6(8) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 120.2(9) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C5 120.8(9) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
C16 C11 C12 119.0(8) . . ?
C16 C11 P1 116.6(6) . . ?
C12 C11 P1 124.5(6) . . ?
C13 C12 C11 120.0(8) . . ?
C13 C12 H12 120 . . ?
C11 C12 H12 120 . . ?
C12 C13 C14 121.0(9) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 119.2(10) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 121.2(9) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C11 119.6(8) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
C22 C17 C18 120.1(8) . . ?
C22 C17 P2 123.3(7) . . ?
C18 C17 P2 116.5(6) . . ?
C17 C18 C19 120.0(8) . . ?
C17 C18 H18 120 . . ?
C19 C18 H18 120 . . ?
C20 C19 C18 119.6(10) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 119.8(10) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 121.4(9) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C21 119.1(9) . . ?
C17 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C24 C23 C28 118.7(8) . . ?
C24 C23 P2 124.4(6) . . ?
C28 C23 P2 116.9(6) . . ?
C23 C24 C25 120.6(8) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 119.9(9) . . ?
C26 C25 H25 120 . . ?
C24 C25 H25 120 . . ?
C27 C26 C25 119.7(9) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.2(8) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.8(8) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C2 Au1 C1 36.6(4) . . ?
C2 Au1 P2 116.5(3) . . ?
C1 Au1 P2 153.0(3) . . ?
C2 Au1 P1 152.0(3) . . ?
C1 Au1 P1 115.5(3) . . ?
P2 Au1 P1 91.32(7) . . ?
C11 P1 C5 110.2(4) . . ?
C11 P1 C3 107.5(4) . . ?
C5 P1 C3 103.4(4) . . ?
C11 P1 Au1 115.2(3) . . ?
C5 P1 Au1 115.8(3) . . ?
C3 P1 Au1 103.4(3) . . ?
C23 P2 C17 109.5(4) . . ?
C23 P2 C4 108.1(3) . . ?
C17 P2 C4 103.9(3) . . ?
C23 P2 Au1 113.0(3) . . ?
C17 P2 Au1 117.5(3) . . ?
C4 P2 Au1 103.9(2) . . ?
F1 Sb1 F6 91.5(4) . . ?
F1 Sb1 F5 89.6(4) . . ?
F6 Sb1 F5 179.0(4) . . ?
F1 Sb1 F4 90.0(4) . . ?
F6 Sb1 F4 89.9(3) . . ?
F5 Sb1 F4 90.1(3) . . ?
F1 Sb1 F3 179.0(4) . . ?
F6 Sb1 F3 88.7(4) . . ?
F5 Sb1 F3 90.3(5) . . ?
F4 Sb1 F3 91.0(4) . . ?
F1 Sb1 F2 89.8(4) . . ?
F6 Sb1 F2 89.7(3) . . ?
F5 Sb1 F2 90.4(3) . . ?
F4 Sb1 F2 179.5(3) . . ?
F3 Sb1 F2 89.2(4) . . ?
C3 B1 C4 59.6(5) . . ?
C3 B1 B7 105.9(7) . . ?
C4 B1 B7 105.1(7) . . ?
C3 B1 B5 106.3(7) . . ?
C4 B1 B5 58.0(5) . . ?
B7 B1 B5 60.0(6) . . ?
C3 B1 B3 58.7(6) . . ?
C4 B1 B3 106.3(7) . . ?
B7 B1 B3 60.2(6) . . ?
B5 B1 B3 108.1(7) . . ?
C3 B1 H1 123 . . ?
C4 B1 H1 123.6 . . ?
B7 B1 H1 122.8 . . ?
B5 B1 H1 122.2 . . ?
B3 B1 H1 121.8 . . ?
C3 B2 C4 60.1(5) . . ?
C3 B2 B4 58.5(6) . . ?
C4 B2 B4 106.1(7) . . ?
C3 B2 B6 105.5(7) . . ?
C4 B2 B6 57.4(5) . . ?
B4 B2 B6 106.6(7) . . ?
C3 B2 B8 105.0(7) . . ?
C4 B2 B8 104.4(7) . . ?
B4 B2 B8 59.3(6) . . ?
B6 B2 B8 59.4(6) . . ?
C3 B2 H2 123.1 . . ?
C4 B2 H2 123.5 . . ?
B4 B2 H2 122.5 . . ?
B6 B2 H2 123.1 . . ?
B8 B2 H2 123.6 . . ?
C3 B3 B4 58.3(6) . . ?
C3 B3 B1 58.8(5) . . ?
B4 B3 B1 107.0(7) . . ?
C3 B3 B7 105.5(7) . . ?
B4 B3 B7 108.2(8) . . ?
B1 B3 B7 59.7(5) . . ?
C3 B3 B9 104.5(8) . . ?
B4 B3 B9 59.1(7) . . ?
B1 B3 B9 107.8(7) . . ?
B7 B3 B9 61.3(7) . . ?
C3 B3 H3 124.5 . . ?
B4 B3 H3 122.2 . . ?
B1 B3 H3 122 . . ?
B7 B3 H3 121.5 . . ?
B9 B3 H3 122.3 . . ?
C3 B4 B9 106.5(8) . . ?
C3 B4 B8 106.4(7) . . ?
B9 B4 B8 60.0(7) . . ?
C3 B4 B2 58.8(5) . . ?
B9 B4 B2 108.7(8) . . ?
B8 B4 B2 60.9(6) . . ?
C3 B4 B3 59.1(6) . . ?
B9 B4 B3 60.8(7) . . ?
B8 B4 B3 108.8(8) . . ?
B2 B4 B3 108.2(7) . . ?
C3 B4 H4 123.7 . . ?
B9 B4 H4 121.6 . . ?
B8 B4 H4 121.6 . . ?
B2 B4 H4 121.3 . . ?
B3 B4 H4 121.2 . . ?
C4 B5 B6 58.2(5) . . ?
C4 B5 B7 106.2(7) . . ?
B6 B5 B7 108.2(8) . . ?
C4 B5 B1 59.4(5) . . ?
B6 B5 B1 107.3(7) . . ?
B7 B5 B1 59.9(6) . . ?
C4 B5 B10 104.2(7) . . ?
B6 B5 B10 59.1(6) . . ?
B7 B5 B10 60.6(7) . . ?
B1 B5 B10 107.3(7) . . ?
C4 B5 H5 124.2 . . ?
B6 B5 H5 122.2 . . ?
B7 B5 H5 121.4 . . ?
B1 B5 H5 121.8 . . ?
B10 B5 H5 122.9 . . ?
C4 B6 B10 106.5(8) . . ?
C4 B6 B5 59.0(5) . . ?
B10 B6 B5 61.3(7) . . ?
C4 B6 B8 106.3(7) . . ?
B10 B6 B8 59.9(7) . . ?
B5 B6 B8 109.2(8) . . ?
C4 B6 B2 58.9(5) . . ?
B10 B6 B2 108.2(7) . . ?
B5 B6 B2 108.1(7) . . ?
B8 B6 B2 60.3(6) . . ?
C4 B6 H6A 123.7 . . ?
B10 B6 H6A 121.7 . . ?
B5 B6 H6A 120.9 . . ?
B8 B6 H6A 121.6 . . ?
B2 B6 H6A 121.7 . . ?
B1 B7 B5 60.1(5) . . ?
B1 B7 B3 60.1(5) . . ?
B5 B7 B3 108.2(7) . . ?
B1 B7 B10 107.2(8) . . ?
B5 B7 B10 60.2(6) . . ?
B3 B7 B10 106.3(9) . . ?
B1 B7 B9 106.7(8) . . ?
B5 B7 B9 106.7(9) . . ?
B3 B7 B9 59.4(6) . . ?
B10 B7 B9 58.2(7) . . ?
B1 B7 H7A 121.9 . . ?
B5 B7 H7A 121.5 . . ?
B3 B7 H7A 122 . . ?
B10 B7 H7A 122.9 . . ?
B9 B7 H7A 123.2 . . ?
B9 B8 B10 59.9(7) . . ?
B9 B8 B4 59.8(7) . . ?
B10 B8 B4 107.6(9) . . ?
B9 B8 B6 107.5(9) . . ?
B10 B8 B6 59.4(6) . . ?
B4 B8 B6 107.7(7) . . ?
B9 B8 B2 107.8(8) . . ?
B10 B8 B2 107.7(8) . . ?
B4 B8 B2 59.9(6) . . ?
B6 B8 B2 60.3(6) . . ?
B9 B8 H8A 121.9 . . ?
B10 B8 H8A 122.1 . . ?
B4 B8 H8A 122 . . ?
B6 B8 H8A 122 . . ?
B2 B8 H8A 121.7 . . ?
B4 B9 B10 108.1(9) . . ?
B4 B9 B8 60.2(7) . . ?
B10 B9 B8 60.1(8) . . ?
B4 B9 B3 60.1(7) . . ?
B10 B9 B3 108.0(8) . . ?
B8 B9 B3 108.6(8) . . ?
B4 B9 B7 107.5(8) . . ?
B10 B9 B7 60.4(7) . . ?
B8 B9 B7 108.4(9) . . ?
B3 B9 B7 59.3(7) . . ?
B4 B9 H9A 121.8 . . ?
B10 B9 H9A 121.6 . . ?
B8 B9 H9A 121.2 . . ?
B3 B9 H9A 121.7 . . ?
B7 B9 H9A 121.9 . . ?
B6 B10 B9 108.5(8) . . ?
B6 B10 B8 60.7(7) . . ?
B9 B10 B8 59.9(8) . . ?
B6 B10 B5 59.6(6) . . ?
B9 B10 B5 108.6(8) . . ?
B8 B10 B5 108.5(7) . . ?
B6 B10 B7 107.5(7) . . ?
B9 B10 B7 61.5(7) . . ?
B8 B10 B7 109.1(8) . . ?
B5 B10 B7 59.2(6) . . ?
B6 B10 H10A 121.9 . . ?
B9 B10 H10A 121 . . ?
B8 B10 H10A 121 . . ?
B5 B10 H10A 121.9 . . ?
B7 B10 H10A 121.4 . . ?
Cl2 C29 Cl1 117.2(14) . . ?
Cl2 C29 H29A 108 . . ?
Cl1 C29 H29A 108 . . ?
Cl2 C29 H29B 108 . . ?
Cl1 C29 H29B 108 . . ?
H29A C29 H29B 107.3 . . ?

####################################################################### 
# 
# 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_ATP064
_database_code_depnum_ccdc_archive 'CCDC 1967903'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-01-31 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H47 Au N2 O2 P, F6 Sb'
_chemical_formula_sum            'C38 H47 Au F6 N2 O2 P Sb'
_chemical_formula_weight         1027.48

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7728(7)
_cell_length_b                   11.1430(9)
_cell_length_c                   30.591(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.974(5)
_cell_angle_gamma                90
_cell_volume                     3627.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7740
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      26.41

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.5799
_exptl_absorpt_correction_T_max  0.7469

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_number            37150
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.914
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             6414
_reflns_number_gt                5481
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+21.4974P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6414
_refine_ls_number_parameters     535
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.717
_refine_diff_density_min         -1.47
_refine_diff_density_rms         0.15

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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'

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
C1 C 0.5251(7) 0.0849(6) 0.3734(2) 0.0257(15) Uani 1 1 d . . . . .
C2 C 0.4216(7) 0.0129(7) 0.3604(2) 0.0319(16) Uani 1 1 d . . . . .
H2 H 0.3412 0.0494 0.3538 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4309(8) -0.1097(7) 0.3564(2) 0.0347(17) Uani 1 1 d . . . . .
H3 H 0.3577 -0.1568 0.3477 0.042 Uiso 1 1 calc R U . . .
C4 C 0.5467(8) -0.1631(7) 0.3651(2) 0.0374(18) Uani 1 1 d . . . . .
H4 H 0.554 -0.2478 0.3628 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6544(7) -0.0929(6) 0.3774(2) 0.0317(16) Uani 1 1 d . . . . .
H5 H 0.7348 -0.1299 0.3827 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6438(7) 0.0306(6) 0.3816(2) 0.0284(15) Uani 1 1 d . . . . .
C7 C 0.8357(8) 0.0634(7) 0.4357(3) 0.045(2) Uani 1 1 d . . . . .
H7A H 0.8599 -0.021 0.434 0.068 Uiso 1 1 calc R U . . .
H7B H 0.7841 0.0732 0.4591 0.068 Uiso 1 1 calc R U . . .
H7C H 0.9114 0.113 0.4424 0.068 Uiso 1 1 calc R U . . .
C8 C 0.8379(8) 0.0880(7) 0.3566(3) 0.045(2) Uani 1 1 d . . . . .
H8A H 0.8612 0.0035 0.3542 0.068 Uiso 1 1 calc R U . . .
H8B H 0.9141 0.1369 0.3632 0.068 Uiso 1 1 calc R U . . .
H8C H 0.7888 0.1144 0.3285 0.068 Uiso 1 1 calc R U . . .
C9 C 0.4258(6) 0.2534(6) 0.4324(2) 0.0236(14) Uani 1 1 d . . . . .
C10 C 0.5090(7) 0.1869(7) 0.4711(2) 0.0322(16) Uani 1 1 d . . . . .
H10A H 0.5182 0.1017 0.463 0.039 Uiso 1 1 calc R U . . .
H10B H 0.5937 0.2236 0.4764 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4496(8) 0.1945(7) 0.5132(2) 0.0363(18) Uani 1 1 d . . . . .
H11 H 0.5035 0.151 0.5377 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4135(7) 0.3851(6) 0.4460(2) 0.0303(16) Uani 1 1 d . . . . .
H12A H 0.3605 0.4292 0.4219 0.036 Uiso 1 1 calc R U . . .
H12B H 0.4976 0.4231 0.4511 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2362(8) 0.2037(8) 0.4676(3) 0.0401(18) Uani 1 1 d . . . . .
H13 H 0.1507 0.1665 0.4628 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2254(7) 0.3354(8) 0.4798(2) 0.0403(19) Uani 1 1 d . . . . .
H14A H 0.1724 0.3782 0.4553 0.048 Uiso 1 1 calc R U . . .
H14B H 0.1846 0.3421 0.5066 0.048 Uiso 1 1 calc R U . . .
C15 C 0.3542(7) 0.3927(7) 0.4885(2) 0.0330(16) Uani 1 1 d . . . . .
H15 H 0.346 0.4787 0.4969 0.04 Uiso 1 1 calc R U . . .
C16 C 0.4393(7) 0.3270(7) 0.5258(2) 0.0363(18) Uani 1 1 d . . . . .
H16A H 0.4038 0.3335 0.5536 0.044 Uiso 1 1 calc R U . . .
H16B H 0.5238 0.3642 0.5305 0.044 Uiso 1 1 calc R U . . .
C17 C 0.2946(7) 0.1931(7) 0.4253(2) 0.0344(17) Uani 1 1 d . . . . .
H17A H 0.2396 0.2326 0.4005 0.041 Uiso 1 1 calc R U . . .
H17B H 0.3028 0.1074 0.4177 0.041 Uiso 1 1 calc R U . . .
C18 C 0.3195(8) 0.1374(7) 0.5047(2) 0.043(2) Uani 1 1 d . . . . .
H18A H 0.3269 0.0521 0.4964 0.052 Uiso 1 1 calc R U . . .
H18B H 0.281 0.1405 0.5321 0.052 Uiso 1 1 calc R U . . .
C19 C 0.4351(7) 0.3236(6) 0.3334(2) 0.0281(15) Uani 1 1 d . . . . .
C20 C 0.4785(9) 0.4785(9) 0.2587(3) 0.057(3) Uani 1 1 d . . . . .
H20A H 0.4487 0.5206 0.2305 0.068 Uiso 1 1 calc R U . . .
H20B H 0.5695 0.4942 0.2669 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2478(9) 0.3715(10) 0.2767(3) 0.061(3) Uani 1 1 d . . . . .
H21 H 0.1556 0.3574 0.2681 0.073 Uiso 1 1 calc R U . . .
C22 C 0.3156(11) 0.3231(9) 0.2405(3) 0.067(3) Uani 1 1 d . . . . .
H22A H 0.2833 0.363 0.2121 0.081 Uiso 1 1 calc R U . . .
H22B H 0.2999 0.2358 0.2369 0.081 Uiso 1 1 calc R U . . .
C23 C 0.4565(10) 0.3460(9) 0.2527(3) 0.056(3) Uani 1 1 d . . . . .
H23 H 0.5008 0.3159 0.2284 0.067 Uiso 1 1 calc R U . . .
C24 C 0.2941(8) 0.3027(9) 0.3200(3) 0.053(2) Uani 1 1 d . . . . .
H24A H 0.2487 0.3313 0.3438 0.063 Uiso 1 1 calc R U . . .
H24B H 0.2772 0.2159 0.3155 0.063 Uiso 1 1 calc R U . . .
C25 C 0.4091(9) 0.5255(8) 0.2944(3) 0.052(2) Uani 1 1 d . . . . .
H25 H 0.425 0.6135 0.2984 0.062 Uiso 1 1 calc R U . . .
C26 C 0.4575(9) 0.4592(7) 0.3387(3) 0.043(2) Uani 1 1 d . . . . .
H26A H 0.5484 0.4749 0.3475 0.052 Uiso 1 1 calc R U . . .
H26B H 0.413 0.4902 0.3624 0.052 Uiso 1 1 calc R U . . .
C27 C 0.5076(9) 0.2810(8) 0.2962(2) 0.046(2) Uani 1 1 d . . . . .
H27A H 0.5983 0.2986 0.3047 0.056 Uiso 1 1 calc R U . . .
H27B H 0.4976 0.1932 0.2921 0.056 Uiso 1 1 calc R U . . .
C28 C 0.2706(9) 0.5038(10) 0.2826(3) 0.061(3) Uani 1 1 d . . . . .
H28A H 0.2376 0.5466 0.2548 0.073 Uiso 1 1 calc R U . . .
H28B H 0.2265 0.5346 0.3064 0.073 Uiso 1 1 calc R U . . .
C29 C 0.9000(7) 0.3870(8) 0.4138(3) 0.0405(19) Uani 1 1 d . . . . .
H29 H 0.938(8) 0.372(7) 0.440(3) 0.04(2) Uiso 1 1 d . . . . .
C30 C 0.8035(8) 0.4716(8) 0.4096(3) 0.0402(19) Uani 1 1 d . . . . .
H30 H 0.781(9) 0.507(8) 0.432(3) 0.06(3) Uiso 1 1 d . . . . .
C31 C 0.7948(7) 0.5295(7) 0.3646(3) 0.0393(19) Uani 1 1 d . . . . .
C32 C 0.9509(7) 0.3832(7) 0.3716(3) 0.0383(18) Uani 1 1 d . . . . .
C33 C 0.8926(7) 0.4780(8) 0.2976(3) 0.0396(19) Uani 1 1 d . . . . .
C34 C 0.8631(8) 0.3799(8) 0.2696(3) 0.045(2) Uani 1 1 d . . . . .
H34 H 0.8351 0.3072 0.281 0.054 Uiso 1 1 calc R U . . .
C35 C 0.8745(9) 0.3880(9) 0.2260(3) 0.053(2) Uani 1 1 d . . . . .
H35 H 0.8551 0.3208 0.207 0.064 Uiso 1 1 calc R U . . .
C36 C 0.9146(8) 0.4948(10) 0.2093(3) 0.055(2) Uani 1 1 d . . . . .
H36 H 0.9232 0.5004 0.1789 0.066 Uiso 1 1 calc R U . . .
C37 C 0.9408(9) 0.5892(10) 0.2357(3) 0.059(3) Uani 1 1 d . . . . .
H37 H 0.9666 0.6619 0.2236 0.071 Uiso 1 1 calc R U . . .
C38 C 0.9314(8) 0.5841(8) 0.2812(3) 0.049(2) Uani 1 1 d . . . . .
H38 H 0.9512 0.6518 0.2998 0.058 Uiso 1 1 calc R U . . .
N1 N 0.7620(5) 0.1017(5) 0.39230(19) 0.0292(13) Uani 1 1 d . . . . .
N2 N 0.8817(6) 0.4660(6) 0.3436(2) 0.0371(15) Uani 1 1 d . . . . .
O1 O 0.7310(6) 0.6095(5) 0.3490(2) 0.0525(15) Uani 1 1 d . . . . .
O2 O 1.0327(5) 0.3198(5) 0.36146(19) 0.0475(14) Uani 1 1 d . . . . .
Sb1 Sb 0.1186(7) 0.7496(4) 0.43011(18) 0.0452(9) Uani 0.576(7) 1 d D U P A 1
F1 F 0.0152(16) 0.8097(14) 0.3812(5) 0.118(4) Uani 0.576(7) 1 d D U P A 1
F2 F 0.0341(13) 0.6067(11) 0.4240(5) 0.102(3) Uani 0.576(7) 1 d D U P A 1
F3 F 0.2069(14) 0.6887(14) 0.4843(4) 0.105(4) Uani 0.576(7) 1 d D U P A 1
F4 F 0.2111(15) 0.8858(12) 0.4415(5) 0.117(4) Uani 0.576(7) 1 d D U P A 1
F5 F 0.2341(14) 0.6904(13) 0.3996(5) 0.117(4) Uani 0.576(7) 1 d D U P A 1
F6 F 0.0081(12) 0.8124(12) 0.4650(4) 0.103(3) Uani 0.576(7) 1 d D U P A 1
Sb1' Sb 0.1036(9) 0.7480(6) 0.4276(3) 0.0536(14) Uani 0.424(7) 1 d D U P A 2
F1' F 0.112(2) 0.9052(13) 0.4487(7) 0.113(4) Uani 0.424(7) 1 d D U P A 2
F2' F 0.129(2) 0.6897(18) 0.4852(5) 0.103(4) Uani 0.424(7) 1 d D U P A 2
F3' F 0.0966(18) 0.5885(13) 0.4078(6) 0.092(4) Uani 0.424(7) 1 d D U P A 2
F4' F 0.0909(19) 0.7972(18) 0.3714(5) 0.102(4) Uani 0.424(7) 1 d D U P A 2
F5' F -0.0643(12) 0.7501(16) 0.4271(6) 0.096(3) Uani 0.424(7) 1 d D U P A 2
F6' F 0.2758(12) 0.7473(18) 0.4308(7) 0.105(4) Uani 0.424(7) 1 d D U P A 2
P1 P 0.51094(16) 0.24551(16) 0.38444(5) 0.0221(3) Uani 1 1 d . . . . .
Au1 Au 0.72326(2) 0.29675(3) 0.40027(2) 0.02786(10) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C2 1.380(10) . ?
C1 C6 1.402(10) . ?
C1 P1 1.832(7) . ?
C2 C3 1.377(11) . ?
C2 H2 0.95 . ?
C3 C4 1.371(11) . ?
C3 H3 0.95 . ?
C4 C5 1.400(11) . ?
C4 H4 0.95 . ?
C5 C6 1.389(10) . ?
C5 H5 0.95 . ?
C6 N1 1.491(9) . ?
C7 N1 1.499(9) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 N1 1.471(9) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C12 1.537(10) . ?
C9 C17 1.549(10) . ?
C9 C10 1.556(9) . ?
C9 P1 1.849(7) . ?
C10 C11 1.528(10) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C18 1.524(12) . ?
C11 C16 1.533(11) . ?
C11 H11 1 . ?
C12 C15 1.538(9) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.523(12) . ?
C13 C18 1.523(11) . ?
C13 C17 1.530(10) . ?
C13 H13 1 . ?
C14 C15 1.513(11) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.532(10) . ?
C15 H15 1 . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C24 1.527(10) . ?
C19 C26 1.535(10) . ?
C19 C27 1.550(10) . ?
C19 P1 1.862(7) . ?
C20 C23 1.502(14) . ?
C20 C25 1.512(13) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C28 1.500(15) . ?
C21 C22 1.518(15) . ?
C21 C24 1.543(11) . ?
C21 H21 1 . ?
C22 C23 1.527(15) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C27 1.541(11) . ?
C23 H23 1 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C28 1.499(14) . ?
C25 C26 1.560(11) . ?
C25 H25 1 . ?
C26 H26A 0.99 . ?
C26 H26B 0.99 . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 C30 1.394(12) . ?
C29 C32 1.480(11) . ?
C29 Au1 2.136(7) . ?
C29 H29 0.85(8) . ?
C30 C31 1.510(12) . ?
C30 Au1 2.133(8) . ?
C30 H30 0.85(10) . ?
C31 O1 1.180(10) . ?
C31 N2 1.407(10) . ?
C32 O2 1.207(9) . ?
C32 N2 1.394(10) . ?
C33 C38 1.375(12) . ?
C33 C34 1.395(12) . ?
C33 N2 1.436(10) . ?
C34 C35 1.362(12) . ?
C34 H34 0.95 . ?
C35 C36 1.390(14) . ?
C35 H35 0.95 . ?
C36 C37 1.328(14) . ?
C36 H36 0.95 . ?
C37 C38 1.413(13) . ?
C37 H37 0.95 . ?
C38 H38 0.95 . ?
N1 Au1 2.234(6) . ?
Sb1 F5 1.793(13) . ?
Sb1 F4 1.819(12) . ?
Sb1 F2 1.829(12) . ?
Sb1 F1 1.847(13) . ?
Sb1 F6 1.855(12) . ?
Sb1 F3 1.902(12) . ?
Sb1' F4' 1.789(15) . ?
Sb1' F5' 1.807(15) . ?
Sb1' F6' 1.842(15) . ?
Sb1' F2' 1.858(15) . ?
Sb1' F1' 1.864(15) . ?
Sb1' F3' 1.875(14) . ?
P1 Au1 2.3339(17) . ?

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
C2 C1 C6 118.3(6) . . ?
C2 C1 P1 122.3(5) . . ?
C6 C1 P1 119.2(5) . . ?
C3 C2 C1 122.4(7) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C4 C3 C2 119.3(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.0(7) . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C6 C5 C4 120.2(7) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 119.7(7) . . ?
C5 C6 N1 117.9(6) . . ?
C1 C6 N1 122.3(6) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C9 C17 109.7(6) . . ?
C12 C9 C10 108.1(5) . . ?
C17 C9 C10 107.7(6) . . ?
C12 C9 P1 109.6(5) . . ?
C17 C9 P1 115.1(5) . . ?
C10 C9 P1 106.4(4) . . ?
C11 C10 C9 110.4(6) . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C18 C11 C10 109.1(6) . . ?
C18 C11 C16 110.2(6) . . ?
C10 C11 C16 108.7(6) . . ?
C18 C11 H11 109.6 . . ?
C10 C11 H11 109.6 . . ?
C16 C11 H11 109.6 . . ?
C9 C12 C15 110.3(6) . . ?
C9 C12 H12A 109.6 . . ?
C15 C12 H12A 109.6 . . ?
C9 C12 H12B 109.6 . . ?
C15 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C18 110.1(6) . . ?
C14 C13 C17 109.8(7) . . ?
C18 C13 C17 108.7(7) . . ?
C14 C13 H13 109.4 . . ?
C18 C13 H13 109.4 . . ?
C17 C13 H13 109.4 . . ?
C15 C14 C13 110.3(6) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 110.8(7) . . ?
C14 C15 C12 108.6(6) . . ?
C16 C15 C12 108.8(6) . . ?
C14 C15 H15 109.5 . . ?
C16 C15 H15 109.5 . . ?
C12 C15 H15 109.5 . . ?
C15 C16 C11 109.4(6) . . ?
C15 C16 H16A 109.8 . . ?
C11 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
C11 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
C13 C17 C9 109.6(6) . . ?
C13 C17 H17A 109.8 . . ?
C9 C17 H17A 109.8 . . ?
C13 C17 H17B 109.8 . . ?
C9 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C13 C18 C11 110.1(6) . . ?
C13 C18 H18A 109.6 . . ?
C11 C18 H18A 109.7 . . ?
C13 C18 H18B 109.7 . . ?
C11 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C24 C19 C26 108.1(7) . . ?
C24 C19 C27 110.6(7) . . ?
C26 C19 C27 106.9(6) . . ?
C24 C19 P1 116.2(5) . . ?
C26 C19 P1 109.2(5) . . ?
C27 C19 P1 105.5(5) . . ?
C23 C20 C25 110.0(7) . . ?
C23 C20 H20A 109.7 . . ?
C25 C20 H20A 109.7 . . ?
C23 C20 H20B 109.7 . . ?
C25 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C28 C21 C22 110.4(8) . . ?
C28 C21 C24 111.2(8) . . ?
C22 C21 C24 108.7(9) . . ?
C28 C21 H21 108.8 . . ?
C22 C21 H21 108.8 . . ?
C24 C21 H21 108.8 . . ?
C21 C22 C23 109.6(7) . . ?
C21 C22 H22A 109.7 . . ?
C23 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C23 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C20 C23 C22 109.0(8) . . ?
C20 C23 C27 109.1(8) . . ?
C22 C23 C27 109.8(8) . . ?
C20 C23 H23 109.6 . . ?
C22 C23 H23 109.6 . . ?
C27 C23 H23 109.6 . . ?
C19 C24 C21 109.2(7) . . ?
C19 C24 H24A 109.8 . . ?
C21 C24 H24A 109.8 . . ?
C19 C24 H24B 109.8 . . ?
C21 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
C28 C25 C20 110.8(8) . . ?
C28 C25 C26 108.6(8) . . ?
C20 C25 C26 109.2(7) . . ?
C28 C25 H25 109.4 . . ?
C20 C25 H25 109.4 . . ?
C26 C25 H25 109.4 . . ?
C19 C26 C25 110.3(6) . . ?
C19 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C19 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C23 C27 C19 109.7(7) . . ?
C23 C27 H27A 109.7 . . ?
C19 C27 H27A 109.7 . . ?
C23 C27 H27B 109.7 . . ?
C19 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C25 C28 C21 108.9(8) . . ?
C25 C28 H28A 109.9 . . ?
C21 C28 H28A 109.9 . . ?
C25 C28 H28B 109.9 . . ?
C21 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C30 C29 C32 108.1(8) . . ?
C30 C29 Au1 70.8(4) . . ?
C32 C29 Au1 104.9(5) . . ?
C30 C29 H29 118(6) . . ?
C32 C29 H29 128(6) . . ?
Au1 C29 H29 112(6) . . ?
C29 C30 C31 108.2(7) . . ?
C29 C30 Au1 71.1(5) . . ?
C31 C30 Au1 107.6(5) . . ?
C29 C30 H30 123(7) . . ?
C31 C30 H30 123(6) . . ?
Au1 C30 H30 112(7) . . ?
O1 C31 N2 125.6(8) . . ?
O1 C31 C30 129.8(8) . . ?
N2 C31 C30 104.5(7) . . ?
O2 C32 N2 124.8(7) . . ?
O2 C32 C29 128.7(8) . . ?
N2 C32 C29 106.4(7) . . ?
C38 C33 C34 120.2(8) . . ?
C38 C33 N2 121.0(8) . . ?
C34 C33 N2 118.8(7) . . ?
C35 C34 C33 120.2(8) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 119.8(9) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 120.2(9) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 121.7(9) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C33 C38 C37 117.9(9) . . ?
C33 C38 H38 121.1 . . ?
C37 C38 H38 121.1 . . ?
C8 N1 C6 109.7(6) . . ?
C8 N1 C7 110.5(6) . . ?
C6 N1 C7 111.0(5) . . ?
C8 N1 Au1 108.5(5) . . ?
C6 N1 Au1 111.9(4) . . ?
C7 N1 Au1 105.2(5) . . ?
C32 N2 C31 112.4(7) . . ?
C32 N2 C33 123.1(6) . . ?
C31 N2 C33 124.3(6) . . ?
F5 Sb1 F4 90.2(8) . . ?
F5 Sb1 F2 90.1(8) . . ?
F4 Sb1 F2 174.1(8) . . ?
F5 Sb1 F1 95.3(8) . . ?
F4 Sb1 F1 95.5(7) . . ?
F2 Sb1 F1 90.3(8) . . ?
F5 Sb1 F6 176.0(8) . . ?
F4 Sb1 F6 87.5(7) . . ?
F2 Sb1 F6 91.9(7) . . ?
F1 Sb1 F6 88.2(7) . . ?
F5 Sb1 F3 91.6(8) . . ?
F4 Sb1 F3 86.9(7) . . ?
F2 Sb1 F3 87.2(6) . . ?
F1 Sb1 F3 172.7(8) . . ?
F6 Sb1 F3 85.0(7) . . ?
F4' Sb1' F5' 93.5(10) . . ?
F4' Sb1' F6' 88.7(9) . . ?
F5' Sb1' F6' 177.5(10) . . ?
F4' Sb1' F2' 175.0(11) . . ?
F5' Sb1' F2' 90.8(9) . . ?
F6' Sb1' F2' 87.0(9) . . ?
F4' Sb1' F1' 92.1(9) . . ?
F5' Sb1' F1' 89.3(9) . . ?
F6' Sb1' F1' 89.4(9) . . ?
F2' Sb1' F1' 90.4(9) . . ?
F4' Sb1' F3' 89.2(9) . . ?
F5' Sb1' F3' 91.1(9) . . ?
F6' Sb1' F3' 90.1(9) . . ?
F2' Sb1' F3' 88.2(8) . . ?
F1' Sb1' F3' 178.6(10) . . ?
C1 P1 C9 104.9(3) . . ?
C1 P1 C19 109.9(3) . . ?
C9 P1 C19 115.9(3) . . ?
C1 P1 Au1 99.8(2) . . ?
C9 P1 Au1 114.5(2) . . ?
C19 P1 Au1 110.3(2) . . ?
C30 Au1 C29 38.1(3) . . ?
C30 Au1 N1 145.6(3) . . ?
C29 Au1 N1 107.6(3) . . ?
C30 Au1 P1 128.0(2) . . ?
C29 Au1 P1 166.1(3) . . ?
N1 Au1 P1 86.16(16) . . ?

