# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2109025'
loop_
_audit_author_name
_audit_author_address
'Rong Shang'
;Hiroshima University
Japan
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
#data_20210521oishi598_0m_a

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H47 Au B2 Cl N2 P'
_chemical_formula_weight         624.62

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.294(8)
_cell_length_b                   11.660(10)
_cell_length_c                   12.419(11)
_cell_angle_alpha                84.959(17)
_cell_angle_beta                 68.147(7)
_cell_angle_gamma                87.188(14)
_cell_volume                     1378(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.00
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.066
_exptl_absorpt_coefficient_mu    5.504
_shelx_estimated_absorpt_T_min   0.434
_shelx_estimated_absorpt_T_max   0.713
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13420
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0227
_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       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.754
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             4858
_reflns_number_gt                4703
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick 2014)'
_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)+(0.0139P)²+0.7582P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4858
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0160
_refine_ls_wR_factor_ref         0.0386
_refine_ls_wR_factor_gt          0.0384
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.73004(2) 0.78040(2) 0.42534(2) 0.01526(4) Uani 1 1 d . . . . .
P1 P 0.91786(7) 0.81803(6) 0.25676(6) 0.01664(14) Uani 1 1 d . . . . .
Cl1 Cl 0.22719(7) 0.84753(6) 0.78868(6) 0.02303(15) Uani 1 1 d . . . . .
B1 B 0.3720(3) 0.7292(2) 0.7585(2) 0.0132(6) Uani 1 1 d . . . . .
N1 N 0.4489(2) 0.74336(17) 0.62175(17) 0.0118(4) Uani 1 1 d . . . . .
C1 C 0.5846(3) 0.7432(2) 0.5890(2) 0.0134(5) Uani 1 1 d . . . . .
B2 B 0.6206(3) 0.7256(2) 0.7061(2) 0.0134(6) Uani 1 1 d . . . . .
N2 N 0.4948(2) 0.75143(17) 0.79836(17) 0.0123(4) Uani 1 1 d . . . . .
C2 C 0.3743(3) 0.7681(2) 0.5391(2) 0.0134(5) Uani 1 1 d . . . . .
H2 H 0.2723 0.7560 0.5845 0.016 Uiso 1 1 calc R U . . .
C3 C 0.4188(3) 0.6878(2) 0.4402(2) 0.0159(5) Uani 1 1 d . . . . .
H3A H 0.4026 0.6068 0.4728 0.019 Uiso 1 1 calc R U . . .
H3B H 0.5200 0.6963 0.3936 0.019 Uiso 1 1 calc R U . . .
C4 C 0.3346(3) 0.7172(2) 0.3623(2) 0.0186(6) Uani 1 1 d . . . . .
H4A H 0.3662 0.6665 0.2971 0.022 Uiso 1 1 calc R U . . .
H4B H 0.2344 0.7024 0.4078 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3518(3) 0.8424(2) 0.3140(2) 0.0194(6) Uani 1 1 d . . . . .
H5A H 0.2931 0.8594 0.2667 0.023 Uiso 1 1 calc R U . . .
H5B H 0.4506 0.8557 0.2628 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3092(3) 0.9229(2) 0.4124(2) 0.0191(6) Uani 1 1 d . . . . .
H6A H 0.3267 1.0035 0.3791 0.023 Uiso 1 1 calc R U . . .
H6B H 0.2077 0.9156 0.4585 0.023 Uiso 1 1 calc R U . . .
C8 C 0.2961(3) 0.6029(2) 0.8031(2) 0.0166(5) Uani 1 1 d . . . . .
C7 C 0.3912(3) 0.8941(2) 0.4914(2) 0.0155(5) Uani 1 1 d . . . . .
H7A H 0.3579 0.9443 0.5570 0.019 Uiso 1 1 calc R U . . .
H7B H 0.4916 0.9095 0.4471 0.019 Uiso 1 1 calc R U . . .
C9 C 0.1954(3) 0.5954(3) 0.9310(2) 0.0288(7) Uani 1 1 d . . . . .
H9A H 0.1195 0.6525 0.9410 0.043 Uiso 1 1 calc R U . . .
H9B H 0.2464 0.6109 0.9807 0.043 Uiso 1 1 calc R U . . .
H9C H 0.1561 0.5181 0.9527 0.043 Uiso 1 1 calc R U . . .
C10 C 0.2103(3) 0.5716(3) 0.7329(3) 0.0319(7) Uani 1 1 d . . . . .
H10A H 0.1431 0.6340 0.7327 0.048 Uiso 1 1 calc R U . . .
H10B H 0.1598 0.5004 0.7682 0.048 Uiso 1 1 calc R U . . .
H10C H 0.2730 0.5603 0.6528 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4094(3) 0.5084(2) 0.7890(2) 0.0199(6) Uani 1 1 d . . . . .
H11A H 0.4755 0.5123 0.7081 0.030 Uiso 1 1 calc R U . . .
H11B H 0.3655 0.4328 0.8094 0.030 Uiso 1 1 calc R U . . .
H11C H 0.4595 0.5199 0.8405 0.030 Uiso 1 1 calc R U . . .
C12 C 0.4846(3) 0.7845(2) 0.9160(2) 0.0188(6) Uani 1 1 d . . . . .
C13 C 0.3494(3) 0.8516(2) 0.9781(2) 0.0246(6) Uani 1 1 d . . . . .
H13A H 0.3452 0.9223 0.9304 0.037 Uiso 1 1 calc R U . . .
H13B H 0.3478 0.8715 1.0536 0.037 Uiso 1 1 calc R U . . .
H13C H 0.2686 0.8041 0.9899 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4913(3) 0.6811(2) 0.9996(2) 0.0235(6) Uani 1 1 d . . . . .
H14A H 0.5724 0.6320 0.9606 0.035 Uiso 1 1 calc R U . . .
H14B H 0.4055 0.6366 1.0228 0.035 Uiso 1 1 calc R U . . .
H14C H 0.5002 0.7087 1.0688 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6029(3) 0.8675(2) 0.8977(2) 0.0242(6) Uani 1 1 d . . . . .
H15A H 0.6933 0.8287 0.8604 0.036 Uiso 1 1 calc R U . . .
H15B H 0.5966 0.8917 0.9731 0.036 Uiso 1 1 calc R U . . .
H15C H 0.5944 0.9352 0.8479 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7773(3) 0.6802(2) 0.6921(2) 0.0175(6) Uani 1 1 d . . . . .
C17 C 0.8157(3) 0.5835(2) 0.6066(3) 0.0253(6) Uani 1 1 d . . . . .
H17A H 0.8103 0.6142 0.5323 0.038 Uiso 1 1 calc R U . . .
H17B H 0.7499 0.5202 0.6397 0.038 Uiso 1 1 calc R U . . .
H17C H 0.9110 0.5549 0.5937 0.038 Uiso 1 1 calc R U . . .
C18 C 0.8850(3) 0.7773(2) 0.6362(3) 0.0245(6) Uani 1 1 d . . . . .
H18A H 0.9799 0.7455 0.6185 0.037 Uiso 1 1 calc R U . . .
H18B H 0.8678 0.8374 0.6906 0.037 Uiso 1 1 calc R U . . .
H18C H 0.8752 0.8105 0.5643 0.037 Uiso 1 1 calc R U . . .
C19 C 0.8035(3) 0.6238(3) 0.7992(3) 0.0282(7) Uani 1 1 d . . . . .
H19A H 0.9002 0.5944 0.7753 0.042 Uiso 1 1 calc R U . . .
H19B H 0.7389 0.5600 0.8342 0.042 Uiso 1 1 calc R U . . .
H19C H 0.7882 0.6810 0.8561 0.042 Uiso 1 1 calc R U . . .
C20 C 1.0139(3) 0.9430(2) 0.2593(3) 0.0249(6) Uani 1 1 d . . . . .
H20A H 1.0972 0.9511 0.1877 0.037 Uiso 1 1 calc R U . . .
H20B H 1.0425 0.9336 0.3266 0.037 Uiso 1 1 calc R U . . .
H20C H 0.9541 1.0120 0.2651 0.037 Uiso 1 1 calc R U . . .
C21 C 0.8885(3) 0.8396(3) 0.1214(2) 0.0297(7) Uani 1 1 d . . . . .
H21A H 0.9783 0.8510 0.0566 0.045 Uiso 1 1 calc R U . . .
H21B H 0.8280 0.9076 0.1236 0.045 Uiso 1 1 calc R U . . .
H21C H 0.8432 0.7718 0.1108 0.045 Uiso 1 1 calc R U . . .
C22 C 1.0455(3) 0.7007(2) 0.2363(2) 0.0213(6) Uani 1 1 d . . . . .
H22A H 1.0086 0.6324 0.2175 0.032 Uiso 1 1 calc R U . . .
H22B H 1.0640 0.6832 0.3079 0.032 Uiso 1 1 calc R U . . .
H22C H 1.1326 0.7233 0.1723 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.050(3) . ?
Au1 P1 2.2852(15) . ?
P1 C20 1.810(3) . ?
P1 C21 1.810(3) . ?
P1 C22 1.816(3) . ?
Cl1 B1 1.934(3) . ?
B1 N2 1.558(4) . ?
B1 N1 1.582(4) . ?
B1 C8 1.653(4) . ?
N1 C1 1.302(3) . ?
N1 C2 1.497(3) . ?
C1 B2 1.623(4) . ?
B2 N2 1.413(4) . ?
B2 C16 1.624(4) . ?
N2 C12 1.508(3) . ?
C2 C7 1.528(3) . ?
C2 C3 1.529(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.529(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.522(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.525(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.524(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C10 1.528(4) . ?
C8 C11 1.536(4) . ?
C8 C9 1.537(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C15 1.530(4) . ?
C12 C13 1.531(4) . ?
C12 C14 1.537(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C19 1.539(4) . ?
C16 C18 1.551(4) . ?
C16 C17 1.553(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 170.84(7) . . ?
C20 P1 C21 104.73(14) . . ?
C20 P1 C22 103.90(14) . . ?
C21 P1 C22 105.40(14) . . ?
C20 P1 Au1 113.20(11) . . ?
C21 P1 Au1 118.55(12) . . ?
C22 P1 Au1 109.81(10) . . ?
N2 B1 N1 100.81(19) . . ?
N2 B1 C8 116.1(2) . . ?
N1 B1 C8 112.0(2) . . ?
N2 B1 Cl1 115.63(18) . . ?
N1 B1 Cl1 103.09(16) . . ?
C8 B1 Cl1 108.28(18) . . ?
C1 N1 C2 123.1(2) . . ?
C1 N1 B1 112.8(2) . . ?
C2 N1 B1 123.7(2) . . ?
N1 C1 B2 107.1(2) . . ?
N1 C1 Au1 128.12(19) . . ?
B2 C1 Au1 124.31(18) . . ?
N2 B2 C1 105.6(2) . . ?
N2 B2 C16 137.0(2) . . ?
C1 B2 C16 117.4(2) . . ?
B2 N2 C12 125.2(2) . . ?
B2 N2 B1 107.2(2) . . ?
C12 N2 B1 127.5(2) . . ?
N1 C2 C7 110.49(19) . . ?
N1 C2 C3 113.4(2) . . ?
C7 C2 C3 110.9(2) . . ?
N1 C2 H2 107.2 . . ?
C7 C2 H2 107.2 . . ?
C3 C2 H2 107.2 . . ?
C2 C3 C4 109.7(2) . . ?
C2 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C5 C4 C3 111.6(2) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 110.7(2) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 C5 110.9(2) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C10 C8 C11 106.8(2) . . ?
C10 C8 C9 105.9(2) . . ?
C11 C8 C9 108.2(2) . . ?
C10 C8 B1 113.0(2) . . ?
C11 C8 B1 109.1(2) . . ?
C9 C8 B1 113.4(2) . . ?
C6 C7 C2 111.3(2) . . ?
C6 C7 H7A 109.4 . . ?
C2 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C2 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C15 108.2(2) . . ?
N2 C12 C13 112.5(2) . . ?
C15 C12 C13 105.2(2) . . ?
N2 C12 C14 113.6(2) . . ?
C15 C12 C14 110.1(2) . . ?
C13 C12 C14 106.9(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C16 C18 108.0(2) . . ?
C19 C16 C17 103.9(2) . . ?
C18 C16 C17 107.4(2) . . ?
C19 C16 B2 119.3(2) . . ?
C18 C16 B2 110.9(2) . . ?
C17 C16 B2 106.6(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C20 H20A 109.5 . . ?
P1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C21 H21A 109.5 . . ?
P1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P1 C22 H22A 109.5 . . ?
P1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         0.755
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.076

_shelxl_version_number           2014/5

_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Light-sensitive
####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 2109027'
loop_
_audit_author_name
_audit_author_address
'Rong Shang'
;Hiroshima University
Japan
;
_audit_update_record             
;
2021-09-14 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
#data_kimura_abstraction_0m_a

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26.50 H51 Au B2 F3 N2 O3 P S'
_chemical_formula_weight         784.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.469(7)
_cell_length_b                   11.938(8)
_cell_length_c                   14.578(10)
_cell_angle_alpha                83.771(14)
_cell_angle_beta                 81.751(5)
_cell_angle_gamma                72.088(15)
_cell_volume                     1712(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.97
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             790
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.188
_exptl_absorpt_coefficient_mu    4.450
_shelx_estimated_absorpt_T_min   0.358
_shelx_estimated_absorpt_T_max   0.488
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_T_max  0.488
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20414
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.797
_diffrn_reflns_theta_max         28.033
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8110
_reflns_number_gt                7336
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0254P)²+0.6650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8110
_refine_ls_number_parameters     401
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0506
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.79677(2) 0.43498(2) 0.78771(2) 0.02326(4) Uani 1 1 d . . . . .
C1 C 0.6643(2) 0.6009(2) 0.80861(15) 0.0201(5) Uani 1 1 d . . . . .
N1 N 0.5951(2) 0.81462(17) 0.80264(13) 0.0194(4) Uani 1 1 d . . . . .
N2 N 0.5403(2) 0.63522(17) 0.79013(13) 0.0176(4) Uani 1 1 d . . . . .
B1 B 0.6991(3) 0.7160(2) 0.83400(18) 0.0203(5) Uani 1 1 d . . . . .
B2 B 0.4703(3) 0.7707(2) 0.80182(17) 0.0167(5) Uani 1 1 d . . . . .
P1 P 0.94694(6) 0.25582(6) 0.75368(5) 0.02352(14) Uani 1 1 d . . . . .
C2 C 1.1230(3) 0.2512(3) 0.7419(3) 0.0475(8) Uani 1 1 d . . . . .
H2A H 1.1798 0.1739 0.7218 0.071 Uiso 1 1 calc R U . . .
H2B H 1.1464 0.2639 0.8018 0.071 Uiso 1 1 calc R U . . .
H2C H 1.1382 0.3131 0.6956 0.071 Uiso 1 1 calc R U . . .
C3 C 0.9252(3) 0.2095(3) 0.6447(2) 0.0426(8) Uani 1 1 d . . . . .
H3A H 0.9472 0.2637 0.5938 0.064 Uiso 1 1 calc R U . . .
H3B H 0.8312 0.2101 0.6455 0.064 Uiso 1 1 calc R U . . .
H3C H 0.9855 0.1295 0.6355 0.064 Uiso 1 1 calc R U . . .
C4 C 0.9350(3) 0.1343(2) 0.8366(2) 0.0337(6) Uani 1 1 d . . . . .
H4A H 0.8416 0.1312 0.8467 0.051 Uiso 1 1 calc R U . . .
H4B H 0.9625 0.1457 0.8956 0.051 Uiso 1 1 calc R U . . .
H4C H 0.9946 0.0602 0.8125 0.051 Uiso 1 1 calc R U . . .
C5 C 0.3388(3) 0.8860(3) 0.54236(19) 0.0395(7) Uani 1 1 d . . . . .
C11 C 0.8286(3) 0.6933(2) 0.88967(18) 0.0261(5) Uani 1 1 d . . . . .
C12 C 0.8481(3) 0.7939(3) 0.9386(2) 0.0375(7) Uani 1 1 d . . . . .
H12A H 0.8617 0.8562 0.8922 0.056 Uiso 1 1 calc R U . . .
H12B H 0.9274 0.7632 0.9726 0.056 Uiso 1 1 calc R U . . .
H12C H 0.7677 0.8262 0.9821 0.056 Uiso 1 1 calc R U . . .
C13 C 0.9612(3) 0.6410(3) 0.8263(2) 0.0343(6) Uani 1 1 d . . . . .
H13A H 0.9535 0.5748 0.7955 0.051 Uiso 1 1 calc R U . . .
H13B H 1.0367 0.6131 0.8640 0.051 Uiso 1 1 calc R U . . .
H13C H 0.9774 0.7020 0.7794 0.051 Uiso 1 1 calc R U . . .
C14 C 0.8145(3) 0.5983(3) 0.96893(19) 0.0327(6) Uani 1 1 d . . . . .
H14A H 0.8200 0.5250 0.9420 0.049 Uiso 1 1 calc R U . . .
H14B H 0.7272 0.6264 1.0068 0.049 Uiso 1 1 calc R U . . .
H14C H 0.8876 0.5837 1.0080 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6043(3) 0.9386(2) 0.78151(18) 0.0269(6) Uani 1 1 d . . . . .
C22 C 0.4994(3) 1.0110(2) 0.7182(2) 0.0371(7) Uani 1 1 d . . . . .
H22A H 0.5123 1.0890 0.7021 0.056 Uiso 1 1 calc R U . . .
H22B H 0.4084 1.0201 0.7506 0.056 Uiso 1 1 calc R U . . .
H22C H 0.5104 0.9704 0.6614 0.056 Uiso 1 1 calc R U . . .
C23 C 0.5876(3) 1.0056(3) 0.8691(2) 0.0364(7) Uani 1 1 d . . . . .
H23A H 0.6368 1.0645 0.8563 0.055 Uiso 1 1 calc R U . . .
H23B H 0.6240 0.9498 0.9202 0.055 Uiso 1 1 calc R U . . .
H23C H 0.4915 1.0452 0.8866 0.055 Uiso 1 1 calc R U . . .
C24 C 0.7426(3) 0.9301(3) 0.7254(2) 0.0343(6) Uani 1 1 d . . . . .
H24A H 0.7495 0.8924 0.6677 0.051 Uiso 1 1 calc R U . . .
H24B H 0.8145 0.8830 0.7622 0.051 Uiso 1 1 calc R U . . .
H24C H 0.7519 1.0095 0.7106 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3545(2) 0.7963(2) 0.89264(16) 0.0211(5) Uani 1 1 d . . . . .
C32 C 0.2436(3) 0.7370(3) 0.89379(19) 0.0315(6) Uani 1 1 d . . . . .
H32A H 0.1957 0.7663 0.8389 0.047 Uiso 1 1 calc R U . . .
H32B H 0.1796 0.7556 0.9500 0.047 Uiso 1 1 calc R U . . .
H32C H 0.2844 0.6514 0.8932 0.047 Uiso 1 1 calc R U . . .
C33 C 0.4256(3) 0.7478(3) 0.97995(17) 0.0309(6) Uani 1 1 d . . . . .
H33A H 0.4748 0.6640 0.9749 0.046 Uiso 1 1 calc R U . . .
H33B H 0.3582 0.7571 1.0349 0.046 Uiso 1 1 calc R U . . .
H33C H 0.4892 0.7913 0.9858 0.046 Uiso 1 1 calc R U . . .
C34 C 0.2808(3) 0.9284(2) 0.90373(19) 0.0310(6) Uani 1 1 d . . . . .
H34A H 0.2349 0.9626 0.8487 0.047 Uiso 1 1 calc R U . . .
H34B H 0.3466 0.9693 0.9105 0.047 Uiso 1 1 calc R U . . .
H34C H 0.2141 0.9370 0.9590 0.047 Uiso 1 1 calc R U . . .
C41 C 0.4718(2) 0.5581(2) 0.75613(16) 0.0188(5) Uani 1 1 d . . . . .
H41 H 0.3755 0.6059 0.7524 0.023 Uiso 1 1 calc R U . . .
C42 C 0.4702(3) 0.4493(2) 0.82220(17) 0.0240(5) Uani 1 1 d . . . . .
H42A H 0.5640 0.3988 0.8274 0.029 Uiso 1 1 calc R U . . .
H42B H 0.4281 0.4744 0.8848 0.029 Uiso 1 1 calc R U . . .
C43 C 0.3910(3) 0.3794(2) 0.78580(19) 0.0287(6) Uani 1 1 d . . . . .
H43A H 0.2955 0.4280 0.7857 0.034 Uiso 1 1 calc R U . . .
H43B H 0.3934 0.3079 0.8276 0.034 Uiso 1 1 calc R U . . .
C44 C 0.4492(3) 0.3435(2) 0.68779(19) 0.0308(6) Uani 1 1 d . . . . .
H44A H 0.3925 0.3024 0.6646 0.037 Uiso 1 1 calc R U . . .
H44B H 0.5414 0.2881 0.6889 0.037 Uiso 1 1 calc R U . . .
C45 C 0.4545(3) 0.4513(2) 0.62231(19) 0.0304(6) Uani 1 1 d . . . . .
H45A H 0.4982 0.4252 0.5602 0.037 Uiso 1 1 calc R U . . .
H45B H 0.3613 0.5020 0.6155 0.037 Uiso 1 1 calc R U . . .
C46 C 0.5324(3) 0.5225(2) 0.65825(16) 0.0232(5) Uani 1 1 d . . . . .
H46A H 0.5293 0.5941 0.6163 0.028 Uiso 1 1 calc R U . . .
H46B H 0.6282 0.4749 0.6589 0.028 Uiso 1 1 calc R U . . .
S1 S 0.27850(7) 0.84528(6) 0.66176(4) 0.02527(13) Uani 1 1 d . . . . .
F1 F 0.2424(3) 0.8972(2) 0.48892(14) 0.0692(7) Uani 1 1 d . . . . .
F2 F 0.4495(3) 0.8063(2) 0.51053(13) 0.0837(8) Uani 1 1 d . . . . .
F3 F 0.3639(2) 0.98796(19) 0.53568(13) 0.0575(6) Uani 1 1 d . . . . .
O1 O 0.40779(17) 0.81383(15) 0.70397(11) 0.0216(4) Uani 1 1 d . . . . .
O2 O 0.1820(2) 0.95063(18) 0.69328(14) 0.0394(5) Uani 1 1 d . . . . .
O3 O 0.2317(2) 0.74692(19) 0.65427(15) 0.0417(5) Uani 1 1 d . . . . .
C50 C 0.8443(10) 0.6775(9) 0.5766(7) 0.063(2) Uani 0.5 1 d . U P A -1
H50A H 0.8907 0.7380 0.5732 0.095 Uiso 0.5 1 calc R U P A -1
H50B H 0.8199 0.6548 0.6418 0.095 Uiso 0.5 1 calc R U P A -1
H50C H 0.7623 0.7091 0.5455 0.095 Uiso 0.5 1 calc R U P A -1
C51 C 0.8845(12) 0.5133(11) 0.4762(7) 0.049(2) Uani 0.5 1 d . U P A -1
H51 H 0.7902 0.5386 0.4712 0.059 Uiso 0.5 1 calc R U P A -1
C52 C 1.1567(10) 0.4365(9) 0.4904(6) 0.058(2) Uani 0.5 1 d . U P A -1
H52 H 1.2507 0.4103 0.4963 0.069 Uiso 0.5 1 calc R U P A -1
C53 C 1.1046(12) 0.3784(10) 0.4362(6) 0.064(2) Uani 0.5 1 d . U P A -1
H53 H 1.1614 0.3124 0.4042 0.077 Uiso 0.5 1 calc R U P A -1
C54 C 0.9357(8) 0.5720(7) 0.5297(5) 0.0415(14) Uani 0.5 1 d . U P A -1
C55 C 1.0730(9) 0.5342(9) 0.5370(7) 0.0406(19) Uani 0.5 1 d . U P A -1
H55 H 1.1105 0.5745 0.5736 0.049 Uiso 0.5 1 calc R U P A -1
C56 C 0.9661(11) 0.4185(9) 0.4292(6) 0.061(2) Uani 0.5 1 d . U P A -1
H56 H 0.9280 0.3799 0.3916 0.074 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.064(3) . ?
Au1 P1 2.2869(13) . ?
C1 N2 1.294(3) . ?
C1 B1 1.617(4) . ?
N1 B1 1.420(3) . ?
N1 C21 1.508(3) . ?
N1 B2 1.552(3) . ?
N2 C41 1.488(3) . ?
N2 B2 1.574(3) . ?
B1 C11 1.617(4) . ?
B2 O1 1.622(3) . ?
B2 C31 1.648(4) . ?
P1 C3 1.804(3) . ?
P1 C4 1.808(3) . ?
P1 C2 1.811(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 F3 1.313(4) . ?
C5 F2 1.315(4) . ?
C5 F1 1.327(4) . ?
C5 S1 1.831(3) . ?
C11 C12 1.540(4) . ?
C11 C13 1.547(4) . ?
C11 C14 1.553(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C22 1.529(4) . ?
C21 C24 1.537(4) . ?
C21 C23 1.541(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C32 1.532(4) . ?
C31 C33 1.535(3) . ?
C31 C34 1.542(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C46 1.525(3) . ?
C41 C42 1.534(3) . ?
C41 H41 1.0000 . ?
C42 C43 1.521(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.523(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.527(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.520(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
S1 O2 1.423(2) . ?
S1 O3 1.424(2) . ?
S1 O1 1.4926(19) . ?
C50 C54 1.493(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C54 1.363(12) . ?
C51 C56 1.374(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.371(14) . ?
C52 C55 1.401(12) . ?
C52 H52 0.9500 . ?
C53 C56 1.396(15) . ?
C53 H53 0.9500 . ?
C54 C55 1.384(12) . ?
C55 H55 0.9500 . ?
C56 H56 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 Au1 P1 175.87(6) . . ?
N2 C1 B1 107.2(2) . . ?
N2 C1 Au1 124.62(18) . . ?
B1 C1 Au1 127.51(17) . . ?
B1 N1 C21 125.6(2) . . ?
B1 N1 B2 106.5(2) . . ?
C21 N1 B2 127.8(2) . . ?
C1 N2 C41 124.4(2) . . ?
C1 N2 B2 112.74(19) . . ?
C41 N2 B2 122.73(19) . . ?
N1 B1 C11 137.1(2) . . ?
N1 B1 C1 105.7(2) . . ?
C11 B1 C1 117.0(2) . . ?
N1 B2 N2 101.02(18) . . ?
N1 B2 O1 109.75(18) . . ?
N2 B2 O1 101.78(17) . . ?
N1 B2 C31 116.95(19) . . ?
N2 B2 C31 112.81(19) . . ?
O1 B2 C31 112.91(19) . . ?
C3 P1 C4 104.22(15) . . ?
C3 P1 C2 104.53(17) . . ?
C4 P1 C2 104.77(15) . . ?
C3 P1 Au1 112.10(11) . . ?
C4 P1 Au1 115.29(10) . . ?
C2 P1 Au1 114.79(11) . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 C4 H4A 109.5 . . ?
P1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F3 C5 F2 108.0(3) . . ?
F3 C5 F1 107.1(3) . . ?
F2 C5 F1 109.5(3) . . ?
F3 C5 S1 111.8(2) . . ?
F2 C5 S1 111.7(2) . . ?
F1 C5 S1 108.6(2) . . ?
C12 C11 C13 107.2(2) . . ?
C12 C11 C14 104.8(2) . . ?
C13 C11 C14 107.8(2) . . ?
C12 C11 B1 120.4(2) . . ?
C13 C11 B1 110.6(2) . . ?
C14 C11 B1 105.2(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C21 C22 111.5(2) . . ?
N1 C21 C24 107.4(2) . . ?
C22 C21 C24 105.6(2) . . ?
N1 C21 C23 113.4(2) . . ?
C22 C21 C23 108.6(2) . . ?
C24 C21 C23 110.1(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C31 C33 107.3(2) . . ?
C32 C31 C34 106.0(2) . . ?
C33 C31 C34 107.2(2) . . ?
C32 C31 B2 114.4(2) . . ?
C33 C31 B2 107.7(2) . . ?
C34 C31 B2 113.9(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C41 C46 111.28(19) . . ?
N2 C41 C42 113.15(19) . . ?
C46 C41 C42 111.0(2) . . ?
N2 C41 H41 107.0 . . ?
C46 C41 H41 107.0 . . ?
C42 C41 H41 107.0 . . ?
C43 C42 C41 109.9(2) . . ?
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 . . ?
C42 C43 C44 111.3(2) . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 C45 110.9(2) . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 108.0 . . ?
C46 C45 C44 111.6(2) . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 C41 110.4(2) . . ?
C45 C46 H46A 109.6 . . ?
C41 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C41 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
O2 S1 O3 117.86(15) . . ?
O2 S1 O1 113.62(11) . . ?
O3 S1 O1 113.87(12) . . ?
O2 S1 C5 104.49(14) . . ?
O3 S1 C5 104.72(14) . . ?
O1 S1 C5 99.46(13) . . ?
S1 O1 B2 142.09(15) . . ?
C54 C50 H50A 109.5 . . ?
C54 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C54 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C54 C51 C56 121.4(10) . . ?
C54 C51 H51 119.3 . . ?
C56 C51 H51 119.3 . . ?
C53 C52 C55 120.8(11) . . ?
C53 C52 H52 119.6 . . ?
C55 C52 H52 119.6 . . ?
C52 C53 C56 118.3(10) . . ?
C52 C53 H53 120.8 . . ?
C56 C53 H53 120.8 . . ?
C51 C54 C55 119.0(8) . . ?
C51 C54 C50 119.7(9) . . ?
C55 C54 C50 121.3(8) . . ?
C54 C55 C52 120.0(9) . . ?
C54 C55 H55 120.0 . . ?
C52 C55 H55 120.0 . . ?
C51 C56 C53 120.5(10) . . ?
C51 C56 H56 119.7 . . ?
C53 C56 H56 119.7 . . ?

_refine_diff_density_max         1.630
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.082

_shelxl_version_number           2014/5

####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 2109028'
loop_
_audit_author_name
_audit_author_address
'Rong Shang'
;Hiroshima University
Japan
;
_audit_update_record             
;
2021-09-14 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
#data_kimura_exp281_Li_reduction_0m_a

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H57 Au B2 Li N2 O2 P'
_chemical_formula_weight         686.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Au Au -2.0133 8.8022 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.464(10)
_cell_length_b                   18.202(18)
_cell_length_c                   16.405(16)
_cell_angle_alpha                90
_cell_angle_beta                 103.720(5)
_cell_angle_gamma                90
_cell_volume                     3326(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8387
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      24.44

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    4.494
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39338
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.698
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7937
_reflns_number_gt                6036
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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)+(0.0237P)²+0.0492P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7937
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0542
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.67644(2) 0.80077(2) 0.39474(2) 0.02757(5) Uani 1 1 d . . . . .
Li1 Li 0.4278(6) 0.7659(4) 0.2600(4) 0.0492(17) Uani 1 1 d . . . . .
O1 O 0.2598(3) 0.78262(17) 0.20145(17) 0.0622(8) Uani 1 1 d . . . . .
C1 C 0.5252(3) 0.74038(17) 0.37912(19) 0.0267(7) Uani 1 1 d . . . . .
P1 P 0.84124(8) 0.87270(5) 0.42068(6) 0.0367(2) Uani 1 1 d . . . . .
N1 N 0.3540(2) 0.68024(14) 0.40970(17) 0.0291(6) Uani 1 1 d . . . . .
B1 B 0.3978(3) 0.6347(2) 0.3498(2) 0.0309(9) Uani 1 1 d . . . . .
N2 N 0.5059(2) 0.66857(14) 0.33579(16) 0.0275(6) Uani 1 1 d . . . . .
O2 O 0.4573(3) 0.82309(16) 0.16213(16) 0.0575(8) Uani 1 1 d . . . . .
C2 C 0.3903(3) 0.8333(2) 0.4519(2) 0.0365(8) Uani 1 1 d . . . . .
B2 B 0.4247(3) 0.7517(2) 0.4193(2) 0.0275(8) Uani 1 1 d . . . . .
C4 C 0.4685(3) 0.8562(2) 0.5388(2) 0.0500(10) Uani 1 1 d . . . . .
H4A H 0.5536 0.8525 0.5382 0.075 Uiso 1 1 calc R U . . .
H4B H 0.4517 0.8236 0.5821 0.075 Uiso 1 1 calc R U . . .
H4C H 0.4497 0.9070 0.5509 0.075 Uiso 1 1 calc R U . . .
C3 C 0.4141(4) 0.8923(2) 0.3906(2) 0.0511(10) Uani 1 1 d . . . . .
H3A H 0.3648 0.8822 0.3342 0.077 Uiso 1 1 calc R U . . .
H3B H 0.4992 0.8915 0.3895 0.077 Uiso 1 1 calc R U . . .
H3C H 0.3934 0.9408 0.4090 0.077 Uiso 1 1 calc R U . . .
C6 C 0.3398(4) 0.6860(2) 0.5583(2) 0.0556(12) Uani 1 1 d . . . . .
H6A H 0.4272 0.6796 0.5746 0.083 Uiso 1 1 calc R U . . .
H6B H 0.3036 0.6626 0.6001 0.083 Uiso 1 1 calc R U . . .
H6C H 0.3206 0.7386 0.5553 0.083 Uiso 1 1 calc R U . . .
C5 C 0.2581(3) 0.8461(2) 0.4524(3) 0.0551(11) Uani 1 1 d . . . . .
H5A H 0.2466 0.8976 0.4660 0.083 Uiso 1 1 calc R U . . .
H5B H 0.2362 0.8143 0.4946 0.083 Uiso 1 1 calc R U . . .
H5C H 0.2072 0.8346 0.3970 0.083 Uiso 1 1 calc R U . . .
C8 C 0.1533(3) 0.6627(2) 0.4452(3) 0.0523(11) Uani 1 1 d . . . . .
H8A H 0.1203 0.6362 0.3928 0.078 Uiso 1 1 calc R U . . .
H8B H 0.1366 0.7153 0.4367 0.078 Uiso 1 1 calc R U . . .
H8C H 0.1159 0.6444 0.4892 0.078 Uiso 1 1 calc R U . . .
C7 C 0.3164(4) 0.5690(2) 0.4885(3) 0.0563(11) Uani 1 1 d . . . . .
H7A H 0.2833 0.5409 0.4372 0.084 Uiso 1 1 calc R U . . .
H7B H 0.2795 0.5522 0.5333 0.084 Uiso 1 1 calc R U . . .
H7C H 0.4034 0.5615 0.5055 0.084 Uiso 1 1 calc R U . . .
C9 C 0.2898(3) 0.6504(2) 0.4719(2) 0.0394(9) Uani 1 1 d . . . . .
C10 C 0.3349(3) 0.56633(19) 0.2897(2) 0.0380(9) Uani 1 1 d . . . . .
C11 C 0.1981(3) 0.5578(2) 0.2804(3) 0.0492(10) Uani 1 1 d . . . . .
H11A H 0.1581 0.6047 0.2625 0.074 Uiso 1 1 calc R U . . .
H11B H 0.1827 0.5433 0.3344 0.074 Uiso 1 1 calc R U . . .
H11C H 0.1668 0.5201 0.2383 0.074 Uiso 1 1 calc R U . . .
C12 C 0.3429(3) 0.5821(2) 0.1979(2) 0.0490(10) Uani 1 1 d . . . . .
H12A H 0.3050 0.5418 0.1615 0.074 Uiso 1 1 calc R U . . .
H12B H 0.4274 0.5861 0.1959 0.074 Uiso 1 1 calc R U . . .
H12C H 0.3014 0.6282 0.1787 0.074 Uiso 1 1 calc R U . . .
C13 C 0.3931(4) 0.4896(2) 0.3138(3) 0.0552(11) Uani 1 1 d . . . . .
H13A H 0.3530 0.4530 0.2729 0.083 Uiso 1 1 calc R U . . .
H13B H 0.3844 0.4759 0.3698 0.083 Uiso 1 1 calc R U . . .
H13C H 0.4785 0.4917 0.3138 0.083 Uiso 1 1 calc R U . . .
C14 C 0.6029(3) 0.63105(19) 0.3087(2) 0.0322(8) Uani 1 1 d . . . . .
H14 H 0.5689 0.5833 0.2838 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7087(3) 0.6117(2) 0.3823(2) 0.0386(9) Uani 1 1 d . . . . .
H15A H 0.7452 0.6575 0.4092 0.046 Uiso 1 1 calc R U . . .
H15B H 0.6784 0.5834 0.4246 0.046 Uiso 1 1 calc R U . . .
C16 C 0.8039(3) 0.5669(2) 0.3545(3) 0.0532(11) Uani 1 1 d . . . . .
H16A H 0.7703 0.5185 0.3337 0.064 Uiso 1 1 calc R U . . .
H16B H 0.8726 0.5585 0.4030 0.064 Uiso 1 1 calc R U . . .
C17 C 0.6485(3) 0.6703(2) 0.2411(2) 0.0379(9) Uani 1 1 d . . . . .
H17A H 0.6836 0.7181 0.2630 0.045 Uiso 1 1 calc R U . . .
H17B H 0.5803 0.6801 0.1926 0.045 Uiso 1 1 calc R U . . .
C18 C 0.7426(4) 0.6251(2) 0.2121(2) 0.0546(11) Uani 1 1 d . . . . .
H18A H 0.7728 0.6532 0.1696 0.065 Uiso 1 1 calc R U . . .
H18B H 0.7058 0.5792 0.1856 0.065 Uiso 1 1 calc R U . . .
C19 C 0.8469(4) 0.6065(3) 0.2857(3) 0.0658(13) Uani 1 1 d . . . . .
H19A H 0.9050 0.5750 0.2659 0.079 Uiso 1 1 calc R U . . .
H19B H 0.8888 0.6523 0.3085 0.079 Uiso 1 1 calc R U . . .
C20 C 0.9132(4) 0.8892(3) 0.3359(3) 0.0820(16) Uani 1 1 d . . . . .
H20A H 0.9376 0.8423 0.3158 0.123 Uiso 1 1 calc R U . . .
H20B H 0.9842 0.9201 0.3558 0.123 Uiso 1 1 calc R U . . .
H20C H 0.8570 0.9142 0.2899 0.123 Uiso 1 1 calc R U . . .
C21 C 0.8102(4) 0.9646(2) 0.4548(3) 0.0710(14) Uani 1 1 d . . . . .
H21A H 0.8824 0.9951 0.4617 0.107 Uiso 1 1 calc R U . . .
H21B H 0.7870 0.9613 0.5084 0.107 Uiso 1 1 calc R U . . .
H21C H 0.7447 0.9868 0.4126 0.107 Uiso 1 1 calc R U . . .
C22 C 0.9638(3) 0.8434(2) 0.5048(2) 0.0539(11) Uani 1 1 d . . . . .
H22A H 0.9944 0.7961 0.4904 0.081 Uiso 1 1 calc R U . . .
H22B H 0.9355 0.8381 0.5564 0.081 Uiso 1 1 calc R U . . .
H22C H 1.0282 0.8800 0.5135 0.081 Uiso 1 1 calc R U . . .
C23 C 0.5544(4) 0.8726(3) 0.1695(3) 0.0846(16) Uani 1 1 d . . . . .
H23A H 0.6265 0.8514 0.2062 0.127 Uiso 1 1 calc R U . . .
H23B H 0.5348 0.9190 0.1935 0.127 Uiso 1 1 calc R U . . .
H23C H 0.5690 0.8818 0.1139 0.127 Uiso 1 1 calc R U . . .
C24 C 0.3488(4) 0.8522(3) 0.1132(3) 0.0789(16) Uani 1 1 d . . . . .
H24A H 0.3546 0.8574 0.0542 0.095 Uiso 1 1 calc R U . . .
H24B H 0.3346 0.9015 0.1344 0.095 Uiso 1 1 calc R U . . .
C25 C 0.2490(4) 0.8036(3) 0.1172(3) 0.0720(15) Uani 1 1 d . . . . .
H25A H 0.1718 0.8294 0.0957 0.086 Uiso 1 1 calc R U . . .
H25B H 0.2506 0.7596 0.0821 0.086 Uiso 1 1 calc R U . . .
C26 C 0.1526(4) 0.7639(3) 0.2231(3) 0.0637(12) Uani 1 1 d . . . . .
H26A H 0.1010 0.8074 0.2184 0.096 Uiso 1 1 calc R U . . .
H26B H 0.1705 0.7457 0.2810 0.096 Uiso 1 1 calc R U . . .
H26C H 0.1113 0.7255 0.1851 0.096 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.017(3) . ?
Au1 P1 2.2546(18) . ?
Au1 Li1 3.228(7) . ?
Li1 O1 1.962(7) . ?
Li1 O2 2.009(8) . ?
Li1 C1 2.060(7) . ?
Li1 N2 2.227(7) . ?
Li1 B2 2.634(8) . ?
O1 C26 1.400(5) . ?
O1 C25 1.411(5) . ?
C1 B2 1.471(5) . ?
C1 N2 1.479(4) . ?
P1 C22 1.801(4) . ?
P1 C20 1.803(4) . ?
P1 C21 1.826(4) . ?
N1 B1 1.462(5) . ?
N1 C9 1.495(4) . ?
N1 B2 1.521(5) . ?
B1 N2 1.452(5) . ?
B1 C10 1.644(5) . ?
N2 C14 1.461(4) . ?
O2 C24 1.413(5) . ?
O2 C23 1.415(5) . ?
C2 C5 1.535(5) . ?
C2 C3 1.540(5) . ?
C2 C4 1.550(5) . ?
C2 B2 1.658(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 C9 1.541(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 C9 1.538(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 C9 1.524(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 C11 1.546(5) . ?
C10 C12 1.557(5) . ?
C10 C13 1.558(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C17 1.512(5) . ?
C14 C15 1.536(4) . ?
C14 H14 1.0000 . ?
C15 C16 1.516(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C19 1.518(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.520(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.522(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.460(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 175.50(9) . . ?
C1 Au1 Li1 38.12(15) . . ?
P1 Au1 Li1 143.86(13) . . ?
O1 Li1 O2 81.9(3) . . ?
O1 Li1 C1 138.4(4) . . ?
O2 Li1 C1 136.0(4) . . ?
O1 Li1 N2 127.9(4) . . ?
O2 Li1 N2 137.5(4) . . ?
C1 Li1 N2 40.14(16) . . ?
O1 Li1 B2 105.0(3) . . ?
O2 Li1 B2 152.7(4) . . ?
C1 Li1 B2 33.79(15) . . ?
N2 Li1 B2 57.74(18) . . ?
O1 Li1 Au1 155.5(3) . . ?
O2 Li1 Au1 99.0(3) . . ?
C1 Li1 Au1 37.19(14) . . ?
N2 Li1 Au1 66.51(17) . . ?
B2 Li1 Au1 63.75(16) . . ?
C26 O1 C25 115.9(3) . . ?
C26 O1 Li1 131.1(3) . . ?
C25 O1 Li1 111.7(3) . . ?
B2 C1 N2 107.2(3) . . ?
B2 C1 Au1 127.4(2) . . ?
N2 C1 Au1 124.6(2) . . ?
B2 C1 Li1 95.0(3) . . ?
N2 C1 Li1 76.0(3) . . ?
Au1 C1 Li1 104.7(2) . . ?
C22 P1 C20 103.0(2) . . ?
C22 P1 C21 102.1(2) . . ?
C20 P1 C21 104.0(2) . . ?
C22 P1 Au1 116.03(15) . . ?
C20 P1 Au1 117.86(17) . . ?
C21 P1 Au1 112.00(16) . . ?
B1 N1 C9 123.7(3) . . ?
B1 N1 B2 107.2(3) . . ?
C9 N1 B2 125.2(3) . . ?
N2 B1 N1 107.9(3) . . ?
N2 B1 C10 119.7(3) . . ?
N1 B1 C10 131.3(3) . . ?
B1 N2 C14 126.2(3) . . ?
B1 N2 C1 109.6(3) . . ?
C14 N2 C1 121.4(2) . . ?
B1 N2 Li1 100.4(3) . . ?
C14 N2 Li1 115.9(3) . . ?
C1 N2 Li1 63.9(2) . . ?
C24 O2 C23 112.2(4) . . ?
C24 O2 Li1 110.9(3) . . ?
C23 O2 Li1 122.7(3) . . ?
C5 C2 C3 103.0(3) . . ?
C5 C2 C4 108.1(3) . . ?
C3 C2 C4 105.0(3) . . ?
C5 C2 B2 116.7(3) . . ?
C3 C2 B2 108.8(3) . . ?
C4 C2 B2 114.1(3) . . ?
C1 B2 N1 106.8(3) . . ?
C1 B2 C2 122.8(3) . . ?
N1 B2 C2 129.6(3) . . ?
C1 B2 Li1 51.2(2) . . ?
N1 B2 Li1 96.5(2) . . ?
C2 B2 Li1 107.0(3) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C6 H6A 109.5 . . ?
C9 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C9 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C7 H7A 109.5 . . ?
C9 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C9 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C9 C7 111.4(3) . . ?
N1 C9 C8 112.7(3) . . ?
C7 C9 C8 109.8(3) . . ?
N1 C9 C6 109.8(3) . . ?
C7 C9 C6 103.3(3) . . ?
C8 C9 C6 109.4(3) . . ?
C11 C10 C12 102.3(3) . . ?
C11 C10 C13 107.4(3) . . ?
C12 C10 C13 106.8(3) . . ?
C11 C10 B1 115.2(3) . . ?
C12 C10 B1 108.8(3) . . ?
C13 C10 B1 115.2(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C17 115.0(3) . . ?
N2 C14 C15 112.6(3) . . ?
C17 C14 C15 109.9(3) . . ?
N2 C14 H14 106.3 . . ?
C17 C14 H14 106.3 . . ?
C15 C14 H14 106.3 . . ?
C16 C15 C14 112.2(3) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C19 110.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C19 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C19 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C14 C17 C18 111.6(3) . . ?
C14 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C14 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C19 110.8(3) . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C16 C19 C18 111.3(3) . . ?
C16 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C16 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
P1 C20 H20A 109.5 . . ?
P1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C21 H21A 109.5 . . ?
P1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P1 C22 H22A 109.5 . . ?
P1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 C25 109.9(4) . . ?
O2 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
O2 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
O1 C25 C24 108.7(4) . . ?
O1 C25 H25A 109.9 . . ?
C24 C25 H25A 109.9 . . ?
O1 C25 H25B 109.9 . . ?
C24 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_refine_diff_density_max         0.737
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.100

_shelxl_version_number           2014/5

####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2109026'
loop_
_audit_author_name
_audit_author_address
'Rong Shang'
;Hiroshima University
Japan
;
_audit_update_record             
;
2021-09-10 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
#data_Nakanishi1_0m_a_a 
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H45 Au B2 Cl N2 P'
_chemical_formula_weight         598.58

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.461(5)
_cell_length_b                   10.965(6)
_cell_length_c                   12.083(6)
_cell_angle_alpha                83.701(7)
_cell_angle_beta                 89.220(8)
_cell_angle_gamma                75.206(6)
_cell_volume                     1331.8(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1470
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      21.14

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    5.691
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5434
_diffrn_reflns_av_unetI/netI     0.1693
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.696
_diffrn_reflns_theta_max         23.253
_diffrn_reflns_theta_full        23.254
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.946
_reflns_number_total             3619
_reflns_number_gt                2380
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3619
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_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
Au1 Au 0.27568(6) 0.60725(6) 0.20947(6) 0.0482(3) Uani 1 1 d . . . . .
Cl1 Cl 0.7666(4) 0.2452(4) 0.1383(3) 0.0612(12) Uani 1 1 d . . . . .
P1 P 0.0843(4) 0.7675(4) 0.1863(4) 0.0575(13) Uani 1 1 d . . . . .
N1 N 0.5561(11) 0.4307(9) 0.2237(9) 0.035(3) Uani 1 1 d . . . . .
N2 N 0.5216(10) 0.2162(9) 0.2397(8) 0.030(3) Uani 1 1 d . . . . .
C1 C 0.4306(13) 0.4444(11) 0.2381(10) 0.027(3) Uani 1 1 d . . . . .
C2 C 0.6105(13) 0.5492(13) 0.1856(12) 0.038(4) Uani 1 1 d . . . . .
C3 C 0.5726(16) 0.6410(15) 0.2750(13) 0.063(5) Uani 1 1 d . . . . .
H3A H 0.6103 0.7137 0.2564 0.094 Uiso 1 1 calc R U . . .
H3B H 0.6074 0.5971 0.3476 0.094 Uiso 1 1 calc R U . . .
H3C H 0.4761 0.6707 0.2780 0.094 Uiso 1 1 calc R U . . .
C4 C 0.7599(16) 0.5212(17) 0.1738(16) 0.090(6) Uani 1 1 d . . . . .
H4A H 0.7885 0.4610 0.1186 0.135 Uiso 1 1 calc R U . . .
H4B H 0.8027 0.4845 0.2458 0.135 Uiso 1 1 calc R U . . .
H4C H 0.7847 0.6002 0.1494 0.135 Uiso 1 1 calc R U . . .
C5 C 0.5482(19) 0.6115(16) 0.0746(13) 0.080(6) Uani 1 1 d . . . . .
H5A H 0.5819 0.5562 0.0167 0.119 Uiso 1 1 calc R U . . .
H5B H 0.5705 0.6929 0.0566 0.119 Uiso 1 1 calc R U . . .
H5C H 0.4520 0.6259 0.0788 0.119 Uiso 1 1 calc R U . . .
C6 C 0.7049(14) 0.2492(14) 0.3797(13) 0.046(4) Uani 1 1 d . . . . .
C7 C 0.5998(17) 0.2735(19) 0.4692(13) 0.080(6) Uani 1 1 d . . . . .
H7A H 0.5418 0.2166 0.4653 0.120 Uiso 1 1 calc R U . . .
H7B H 0.5472 0.3618 0.4570 0.120 Uiso 1 1 calc R U . . .
H7C H 0.6428 0.2578 0.5428 0.120 Uiso 1 1 calc R U . . .
C8 C 0.7860(19) 0.1126(16) 0.4016(15) 0.086(6) Uani 1 1 d . . . . .
H8A H 0.7272 0.0557 0.4037 0.130 Uiso 1 1 calc R U . . .
H8B H 0.8330 0.1003 0.4732 0.130 Uiso 1 1 calc R U . . .
H8C H 0.8502 0.0935 0.3420 0.130 Uiso 1 1 calc R U . . .
C9 C 0.8041(17) 0.3280(16) 0.4033(14) 0.077(6) Uani 1 1 d . . . . .
H9A H 0.8817 0.3050 0.3563 0.116 Uiso 1 1 calc R U . . .
H9B H 0.8317 0.3099 0.4819 0.116 Uiso 1 1 calc R U . . .
H9C H 0.7612 0.4186 0.3867 0.116 Uiso 1 1 calc R U . . .
C10 C 0.5279(16) 0.0799(13) 0.2204(12) 0.049(4) Uani 1 1 d . . . . .
C11 C 0.5167(16) -0.0059(14) 0.3294(12) 0.065(5) Uani 1 1 d . . . . .
H11A H 0.4680 -0.0677 0.3140 0.097 Uiso 1 1 calc R U . . .
H11B H 0.4696 0.0467 0.3852 0.097 Uiso 1 1 calc R U . . .
H11C H 0.6055 -0.0508 0.3578 0.097 Uiso 1 1 calc R U . . .
C12 C 0.4201(16) 0.0832(14) 0.1365(12) 0.056(4) Uani 1 1 d . . . . .
H12A H 0.4322 0.1356 0.0681 0.084 Uiso 1 1 calc R U . . .
H12B H 0.3335 0.1193 0.1677 0.084 Uiso 1 1 calc R U . . .
H12C H 0.4250 -0.0033 0.1196 0.084 Uiso 1 1 calc R U . . .
C13 C 0.6551(15) 0.0139(14) 0.1624(14) 0.071(5) Uani 1 1 d . . . . .
H13A H 0.6511 -0.0718 0.1495 0.107 Uiso 1 1 calc R U . . .
H13B H 0.7320 0.0086 0.2098 0.107 Uiso 1 1 calc R U . . .
H13C H 0.6629 0.0630 0.0909 0.107 Uiso 1 1 calc R U . . .
C14 C 0.2542(14) 0.3027(13) 0.3070(12) 0.042(4) Uani 1 1 d . . . . .
C15 C 0.2196(15) 0.3865(15) 0.4027(12) 0.059(5) Uani 1 1 d . . . . .
H15A H 0.2382 0.4689 0.3804 0.089 Uiso 1 1 calc R U . . .
H15B H 0.2730 0.3449 0.4688 0.089 Uiso 1 1 calc R U . . .
H15C H 0.1256 0.3993 0.4198 0.089 Uiso 1 1 calc R U . . .
C16 C 0.2319(17) 0.1714(16) 0.3659(14) 0.075(6) Uani 1 1 d . . . . .
H16A H 0.1383 0.1826 0.3839 0.113 Uiso 1 1 calc R U . . .
H16B H 0.2855 0.1458 0.4345 0.113 Uiso 1 1 calc R U . . .
H16C H 0.2584 0.1057 0.3153 0.113 Uiso 1 1 calc R U . . .
C17 C 0.1535(16) 0.3498(16) 0.2107(15) 0.075(5) Uani 1 1 d . . . . .
H17A H 0.1682 0.4276 0.1706 0.112 Uiso 1 1 calc R U . . .
H17B H 0.0638 0.3674 0.2403 0.112 Uiso 1 1 calc R U . . .
H17C H 0.1643 0.2845 0.1596 0.112 Uiso 1 1 calc R U . . .
C18 C 0.0963(17) 0.9289(16) 0.1628(15) 0.086(3) Uani 1 1 d . . . . .
H18A H 0.1506 0.9388 0.0973 0.129 Uiso 1 1 calc R U . . .
H18B H 0.1373 0.9501 0.2281 0.129 Uiso 1 1 calc R U . . .
H18C H 0.0077 0.9859 0.1501 0.129 Uiso 1 1 calc R U . . .
C19 C -0.0231(17) 0.7614(18) 0.3021(15) 0.086(3) Uani 1 1 d . . . . .
H19A H -0.1119 0.8142 0.2816 0.129 Uiso 1 1 calc R U . . .
H19B H 0.0109 0.7932 0.3653 0.129 Uiso 1 1 calc R U . . .
H19C H -0.0270 0.6736 0.3229 0.129 Uiso 1 1 calc R U . . .
C20 C -0.0155(17) 0.7560(18) 0.0704(15) 0.086(3) Uani 1 1 d . . . . .
H20A H 0.0300 0.7716 0.0009 0.129 Uiso 1 1 calc R U . . .
H20B H -0.1007 0.8192 0.0710 0.129 Uiso 1 1 calc R U . . .
H20C H -0.0304 0.6708 0.0759 0.129 Uiso 1 1 calc R U . . .
B1 B 0.6357(16) 0.2817(14) 0.2509(14) 0.039(4) Uani 1 1 d . . . . .
B2 B 0.4030(15) 0.3042(15) 0.2622(12) 0.029(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.083(13) . ?
Au1 P1 2.299(4) . ?
Cl1 B1 1.917(16) . ?
P1 C19 1.788(17) . ?
P1 C20 1.792(18) . ?
P1 C18 1.798(17) . ?
N1 C1 1.294(14) . ?
N1 C2 1.569(15) . ?
N1 B1 1.633(17) . ?
N2 B2 1.408(18) . ?
N2 C10 1.522(16) . ?
N2 B1 1.556(18) . ?
C1 B2 1.630(18) . ?
C2 C5 1.512(19) . ?
C2 C4 1.522(19) . ?
C2 C3 1.536(19) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.52(2) . ?
C6 C7 1.53(2) . ?
C6 C9 1.56(2) . ?
C6 B1 1.69(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.517(19) . ?
C10 C13 1.54(2) . ?
C10 C11 1.553(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C17 1.534(19) . ?
C14 C15 1.538(19) . ?
C14 C16 1.604(19) . ?
C14 B2 1.64(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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 Au1 P1 171.4(4) . . ?
C19 P1 C20 103.2(9) . . ?
C19 P1 C18 106.0(9) . . ?
C20 P1 C18 102.5(8) . . ?
C19 P1 Au1 111.5(6) . . ?
C20 P1 Au1 113.3(6) . . ?
C18 P1 Au1 118.7(6) . . ?
C1 N1 C2 120.1(11) . . ?
C1 N1 B1 110.2(10) . . ?
C2 N1 B1 129.7(11) . . ?
B2 N2 C10 122.9(11) . . ?
B2 N2 B1 107.1(10) . . ?
C10 N2 B1 129.7(11) . . ?
N1 C1 B2 108.6(11) . . ?
N1 C1 Au1 129.3(9) . . ?
B2 C1 Au1 121.3(9) . . ?
C5 C2 C4 107.8(13) . . ?
C5 C2 C3 110.3(13) . . ?
C4 C2 C3 106.9(12) . . ?
C5 C2 N1 109.3(11) . . ?
C4 C2 N1 115.2(12) . . ?
C3 C2 N1 107.3(10) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 C7 108.3(13) . . ?
C8 C6 C9 103.8(13) . . ?
C7 C6 C9 105.9(14) . . ?
C8 C6 B1 112.0(13) . . ?
C7 C6 B1 111.2(12) . . ?
C9 C6 B1 115.1(12) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 N2 107.8(11) . . ?
C12 C10 C13 103.0(13) . . ?
N2 C10 C13 113.6(12) . . ?
C12 C10 C11 111.8(12) . . ?
N2 C10 C11 113.2(11) . . ?
C13 C10 C11 107.1(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C14 C15 111.0(13) . . ?
C17 C14 C16 107.8(12) . . ?
C15 C14 C16 100.7(11) . . ?
C17 C14 B2 109.7(11) . . ?
C15 C14 B2 109.3(11) . . ?
C16 C14 B2 118.1(13) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P1 C18 H18A 109.5 . . ?
P1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19A 109.5 . . ?
P1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C20 H20A 109.5 . . ?
P1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 B1 N1 100.7(10) . . ?
N2 B1 C6 112.1(11) . . ?
N1 B1 C6 112.3(11) . . ?
N2 B1 Cl1 112.9(10) . . ?
N1 B1 Cl1 106.9(9) . . ?
C6 B1 Cl1 111.4(10) . . ?
N2 B2 C1 106.5(11) . . ?
N2 B2 C14 138.2(12) . . ?
C1 B2 C14 115.3(12) . . ?

_refine_diff_density_max         2.455
_refine_diff_density_min         -1.998
_refine_diff_density_rms         0.189

_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Light-sensitive
