# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1578039'
_audit_update_record             
;
2017-10-04 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H27 Au B2 Cl N'
_chemical_formula_weight         439.38

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'
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

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

_cell_length_a                   16.861(3)
_cell_length_b                   15.985(3)
_cell_length_c                   6.1860(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1667.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6184
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.89

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    8.964
_shelx_estimated_absorpt_T_min   0.413
_shelx_estimated_absorpt_T_max   0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_process_details   
;
 SADABS (Sheldrick, 2014)
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            2238
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.416
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2238
_reflns_number_gt                2033
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0230P)²+1.9295P] 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         2238
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0554
_refine_ls_wR_factor_gt          0.0536
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4442(2) 0.2500 0.8307(7) 0.0229(8) Uani 1 2 d S T P . .
Au1 Au 0.31505(2) 0.2500 0.52560(3) 0.02125(7) Uani 1 2 d S T P . .
C2 C 0.2784(2) 0.4229(3) 0.7597(7) 0.0367(10) Uani 1 1 d . . . . .
H2A H 0.2459 0.3886 0.8566 0.055 Uiso 1 1 calc R U . . .
H2B H 0.2654 0.4095 0.6093 0.055 Uiso 1 1 calc R U . . .
H2C H 0.2676 0.4823 0.7868 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4153(3) 0.4595(3) 0.6448(7) 0.0393(9) Uani 1 1 d . . . . .
H3A H 0.4721 0.4507 0.6702 0.059 Uiso 1 1 calc R U . . .
H3B H 0.4023 0.5185 0.6689 0.059 Uiso 1 1 calc R U . . .
H3C H 0.4024 0.4442 0.4955 0.059 Uiso 1 1 calc R U . . .
C4 C 0.3836(2) 0.4313(3) 1.0358(6) 0.0292(8) Uani 1 1 d . . . . .
H4A H 0.4402 0.4243 1.0673 0.044 Uiso 1 1 calc R U . . .
H4B H 0.3524 0.3965 1.1346 0.044 Uiso 1 1 calc R U . . .
H4C H 0.3688 0.4901 1.0549 0.044 Uiso 1 1 calc R U . . .
C1 C 0.3670(2) 0.4047(2) 0.8015(6) 0.0242(7) Uani 1 1 d . . . . .
B1 B 0.3866(2) 0.3091(3) 0.7619(6) 0.0217(8) Uani 1 1 d . . . . .
Cl1 Cl 0.24112(8) 0.2500 0.2101(2) 0.0375(3) Uani 1 2 d S T P . .
C1_2 C 0.5219(3) 0.2500 0.9507(9) 0.0267(11) Uani 1 2 d S T P . .
C2_2 C 0.5079(3) 0.2500 1.1949(10) 0.0360(13) Uani 1 2 d S T P . .
H2A_2 H 0.4886 0.1949 1.2402 0.054 Uiso 0.5 1 calc R U P . .
H2B_2 H 0.4684 0.2926 1.2315 0.054 Uiso 0.5 1 calc R U P . .
H2C_2 H 0.5578 0.2625 1.2696 0.054 Uiso 0.5 1 calc R U P . .
C3_2 C 0.56902(19) 0.3272(3) 0.8796(8) 0.0387(10) Uani 1 1 d . . . . .
H3A_2 H 0.6207 0.3275 0.9522 0.058 Uiso 1 1 calc R U . . .
H3B_2 H 0.5396 0.3779 0.9185 0.058 Uiso 1 1 calc R U . . .
H3C_2 H 0.5769 0.3256 0.7227 0.058 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
N1 B1 1.420(5) . ?
N1 B1 1.420(5) 7_565 ?
N1 C1_2 1.506(6) . ?
Au1 B1 2.118(4) 7_565 ?
Au1 B1 2.118(4) . ?
Au1 Cl1 2.3161(13) . ?
C2 C1 1.544(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C1 1.540(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C1 1.536(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C1 B1 1.582(5) . ?
B1 B1 1.889(8) 7_565 ?
C1_2 C2_2 1.529(8) . ?
C1_2 C3_2 1.531(5) . ?
C1_2 C3_2 1.531(5) 7_565 ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 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
B1 N1 B1 83.4(4) . 7_565 ?
B1 N1 C1_2 138.0(2) . . ?
B1 N1 C1_2 138.0(2) 7_565 . ?
B1 Au1 B1 53.0(2) 7_565 . ?
B1 Au1 Cl1 152.68(11) 7_565 . ?
B1 Au1 Cl1 152.68(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C4 C1 C3 109.9(3) . . ?
C4 C1 C2 106.4(3) . . ?
C3 C1 C2 107.4(3) . . ?
C4 C1 B1 112.0(3) . . ?
C3 C1 B1 110.0(3) . . ?
C2 C1 B1 111.0(3) . . ?
N1 B1 C1 137.6(3) . . ?
N1 B1 B1 48.30(19) . 7_565 ?
C1 B1 B1 164.93(18) . 7_565 ?
N1 B1 Au1 107.4(3) . . ?
C1 B1 Au1 114.7(2) . . ?
B1 B1 Au1 63.52(11) 7_565 . ?
N1 C1_2 C2_2 110.6(4) . . ?
N1 C1_2 C3_2 108.0(3) . . ?
C2_2 C1_2 C3_2 111.3(3) . . ?
N1 C1_2 C3_2 108.0(3) . 7_565 ?
C2_2 C1_2 C3_2 111.3(3) . 7_565 ?
C3_2 C1_2 C3_2 107.3(4) . 7_565 ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?

_refine_diff_density_max         1.223
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.131

_shelxl_version_number           2014/5

_chemical_properties_physical    Air-sensitive,Moisture-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_4 #data_152
_database_code_depnum_ccdc_archive 'CCDC 1578041'
_audit_update_record             
;
2017-10-04 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H36 Au B2 Cl N P'
_chemical_formula_sum            'C15 H36 Au B2 Cl N P'
_chemical_formula_weight         515.45

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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   14.701(9)
_cell_length_b                   11.511(9)
_cell_length_c                   12.330(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2087(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9090
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.14

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.002
_exptl_absorpt_coefficient_mu    7.249
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   
;
 SADABS (Sheldrick, 2014)
;

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3926
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.247
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.921
_reflns_number_total             3926
_reflns_number_gt                3611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_max     0.831
_reflns_Friedel_fraction_full    0.835

_reflns_special_details          
;
 _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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0214P)²+1.6351P] 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_abs_structure_details 
;
 Flack x determined using 1332 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3926
_refine_ls_number_parameters     203
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_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_1 Au 0.41044(2) 0.41867(2) 0.48877(6) 0.02389(11) Uani 1 1 d . . . . .
B2_1 B 0.3619(5) 0.2437(6) 0.4911(12) 0.0226(14) Uani 1 1 d . . . . .
B1_1 B 0.5006(5) 0.2632(5) 0.4904(12) 0.0208(13) Uani 1 1 d . . . . .
N1_1 N 0.4301(4) 0.1667(5) 0.4704(4) 0.0195(15) Uani 1 1 d . . . . .
Cl1_1 Cl 0.38466(17) 0.62142(16) 0.4857(4) 0.0468(5) Uani 1 1 d . . . . .
P1_2 P 0.56342(17) 0.3108(2) 0.35074(19) 0.0286(5) Uani 1 1 d . . . . .
C2_2 C 0.4857(7) 0.2877(9) 0.2390(8) 0.040(2) Uani 1 1 d . . . . .
H2A_2 H 0.5163 0.3065 0.1706 0.060 Uiso 1 1 calc R U . . .
H2B_2 H 0.4324 0.3379 0.2479 0.060 Uiso 1 1 calc R U . . .
H2C_2 H 0.4664 0.2062 0.2380 0.060 Uiso 1 1 calc R U . . .
C3_2 C 0.6681(7) 0.2383(9) 0.3103(9) 0.047(2) Uani 1 1 d . . . . .
H3A_2 H 0.6830 0.2596 0.2354 0.070 Uiso 1 1 calc R U . . .
H3B_2 H 0.6599 0.1540 0.3153 0.070 Uiso 1 1 calc R U . . .
H3C_2 H 0.7176 0.2624 0.3584 0.070 Uiso 1 1 calc R U . . .
C4_2 C 0.5971(7) 0.4632(10) 0.3365(10) 0.047(3) Uani 1 1 d . . . . .
H4A_2 H 0.6183 0.4772 0.2623 0.070 Uiso 1 1 calc R U . . .
H4B_2 H 0.6463 0.4806 0.3877 0.070 Uiso 1 1 calc R U . . .
H4C_2 H 0.5448 0.5133 0.3519 0.070 Uiso 1 1 calc R U . . .
C1_3 C 0.5612(7) 0.2689(8) 0.6006(7) 0.0277(18) Uani 1 1 d . . . . .
C2_3 C 0.4997(7) 0.2542(8) 0.7000(7) 0.034(2) Uani 1 1 d . . . . .
H2A_3 H 0.5357 0.2648 0.7662 0.051 Uiso 1 1 calc R U . . .
H2B_3 H 0.4730 0.1762 0.6997 0.051 Uiso 1 1 calc R U . . .
H2C_3 H 0.4510 0.3123 0.6978 0.051 Uiso 1 1 calc R U . . .
C3_3 C 0.6110(7) 0.3854(8) 0.6131(9) 0.038(2) Uani 1 1 d . . . . .
H3A_3 H 0.6416 0.3879 0.6837 0.057 Uiso 1 1 calc R U . . .
H3B_3 H 0.5670 0.4492 0.6084 0.057 Uiso 1 1 calc R U . . .
H3C_3 H 0.6563 0.3934 0.5552 0.057 Uiso 1 1 calc R U . . .
C4_3 C 0.6346(6) 0.1727(8) 0.6070(7) 0.038(2) Uani 1 1 d . . . . .
H4A_3 H 0.6706 0.1830 0.6732 0.057 Uiso 1 1 calc R U . . .
H4B_3 H 0.6746 0.1780 0.5436 0.057 Uiso 1 1 calc R U . . .
H4C_3 H 0.6052 0.0964 0.6083 0.057 Uiso 1 1 calc R U . . .
C1_4 C 0.4358(6) 0.0380(7) 0.4536(7) 0.0293(18) Uani 1 1 d . . . . .
C2_4 C 0.5276(6) 0.0082(8) 0.3998(8) 0.037(2) Uani 1 1 d . . . . .
H2A_4 H 0.5304 -0.0754 0.3852 0.056 Uiso 1 1 calc R U . . .
H2B_4 H 0.5774 0.0301 0.4486 0.056 Uiso 1 1 calc R U . . .
H2C_4 H 0.5334 0.0511 0.3315 0.056 Uiso 1 1 calc R U . . .
C3_4 C 0.3617(7) -0.0013(7) 0.3751(8) 0.038(2) Uani 1 1 d . . . . .
H3A_4 H 0.3692 -0.0842 0.3595 0.057 Uiso 1 1 calc R U . . .
H3B_4 H 0.3665 0.0432 0.3076 0.057 Uiso 1 1 calc R U . . .
H3C_4 H 0.3019 0.0119 0.4079 0.057 Uiso 1 1 calc R U . . .
C4_4 C 0.4282(8) -0.0271(8) 0.5612(9) 0.043(2) Uani 1 1 d . . . . .
H4A_4 H 0.4290 -0.1109 0.5476 0.064 Uiso 1 1 calc R U . . .
H4B_4 H 0.3711 -0.0058 0.5972 0.064 Uiso 1 1 calc R U . . .
H4C_4 H 0.4796 -0.0061 0.6079 0.064 Uiso 1 1 calc R U . . .
C1_5 C 0.2529(5) 0.2422(6) 0.5088(10) 0.032(3) Uani 1 1 d . . . . .
C2_5 C 0.2198(7) 0.1384(8) 0.5748(8) 0.040(2) Uani 1 1 d . . . . .
H2A_5 H 0.1540 0.1448 0.5863 0.060 Uiso 1 1 calc R U . . .
H2B_5 H 0.2509 0.1373 0.6451 0.060 Uiso 1 1 calc R U . . .
H2C_5 H 0.2332 0.0665 0.5354 0.060 Uiso 1 1 calc R U . . .
C3_5 C 0.2067(7) 0.2465(9) 0.3966(8) 0.043(2) Uani 1 1 d . . . . .
H3A_5 H 0.1407 0.2527 0.4060 0.064 Uiso 1 1 calc R U . . .
H3B_5 H 0.2210 0.1754 0.3563 0.064 Uiso 1 1 calc R U . . .
H3C_5 H 0.2290 0.3141 0.3562 0.064 Uiso 1 1 calc R U . . .
C4_5 C 0.2209(7) 0.3503(8) 0.5726(9) 0.044(2) Uani 1 1 d . . . . .
H4A_5 H 0.1546 0.3479 0.5807 0.066 Uiso 1 1 calc R U . . .
H4B_5 H 0.2383 0.4207 0.5332 0.066 Uiso 1 1 calc R U . . .
H4C_5 H 0.2494 0.3506 0.6445 0.066 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_1 B2_1 2.137(7) . ?
Au1_1 B1_1 2.227(6) . ?
Au1_1 Cl1_1 2.365(3) . ?
B2_1 N1_1 1.363(9) . ?
B2_1 C1_5 1.617(10) . ?
B2_1 B1_1 2.051(10) . ?
B1_1 N1_1 1.540(9) . ?
B1_1 C1_3 1.626(15) . ?
B1_1 P1_2 2.029(14) . ?
N1_1 C1_4 1.498(10) . ?
P1_2 C2_2 1.809(10) . ?
P1_2 C3_2 1.820(9) . ?
P1_2 C4_2 1.831(11) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C1_3 C2_3 1.532(13) . ?
C1_3 C3_3 1.536(12) . ?
C1_3 C4_3 1.548(13) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C1_4 C4_4 1.528(14) . ?
C1_4 C3_4 1.525(12) . ?
C1_4 C2_4 1.543(13) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C1_5 C2_5 1.525(12) . ?
C1_5 C3_5 1.543(14) . ?
C1_5 C4_5 1.545(12) . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 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
B2_1 Au1_1 B1_1 56.0(3) . . ?
B2_1 Au1_1 Cl1_1 151.3(2) . . ?
B1_1 Au1_1 Cl1_1 152.68(19) . . ?
N1_1 B2_1 C1_5 138.4(6) . . ?
N1_1 B2_1 B1_1 48.6(4) . . ?
C1_5 B2_1 B1_1 170.6(9) . . ?
N1_1 B2_1 Au1_1 111.4(5) . . ?
C1_5 B2_1 Au1_1 110.0(4) . . ?
B1_1 B2_1 Au1_1 64.2(3) . . ?
N1_1 B1_1 C1_3 122.1(8) . . ?
N1_1 B1_1 P1_2 111.5(8) . . ?
C1_3 B1_1 P1_2 116.7(5) . . ?
N1_1 B1_1 B2_1 41.6(3) . . ?
C1_3 B1_1 B2_1 123.0(9) . . ?
P1_2 B1_1 B2_1 119.0(7) . . ?
N1_1 B1_1 Au1_1 100.2(4) . . ?
C1_3 B1_1 Au1_1 107.5(6) . . ?
P1_2 B1_1 Au1_1 92.7(4) . . ?
B2_1 B1_1 Au1_1 59.7(3) . . ?
B2_1 N1_1 C1_4 135.3(6) . . ?
B2_1 N1_1 B1_1 89.8(5) . . ?
C1_4 N1_1 B1_1 134.3(6) . . ?
C2_2 P1_2 C3_2 104.9(5) . . ?
C2_2 P1_2 C4_2 103.8(5) . . ?
C3_2 P1_2 C4_2 100.6(5) . . ?
C2_2 P1_2 B1_1 108.6(4) . . ?
C3_2 P1_2 B1_1 119.6(4) . . ?
C4_2 P1_2 B1_1 117.6(4) . . ?
P1_2 C2_2 H2A_2 109.5 . . ?
P1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
P1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
P1_2 C3_2 H3A_2 109.5 . . ?
P1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
P1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
P1_2 C4_2 H4A_2 109.5 . . ?
P1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
P1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C2_3 C1_3 C3_3 107.3(8) . . ?
C2_3 C1_3 C4_3 107.0(7) . . ?
C3_3 C1_3 C4_3 106.6(8) . . ?
C2_3 C1_3 B1_1 110.0(8) . . ?
C3_3 C1_3 B1_1 112.3(7) . . ?
C4_3 C1_3 B1_1 113.3(7) . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C1_3 C3_3 H3A_3 109.5 . . ?
C1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C1_3 C4_3 H4A_3 109.5 . . ?
C1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
N1_1 C1_4 C4_4 111.1(7) . . ?
N1_1 C1_4 C3_4 110.0(7) . . ?
C4_4 C1_4 C3_4 110.7(8) . . ?
N1_1 C1_4 C2_4 109.1(7) . . ?
C4_4 C1_4 C2_4 109.2(8) . . ?
C3_4 C1_4 C2_4 106.6(8) . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
C1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
C1_4 C3_4 H3A_4 109.5 . . ?
C1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C1_4 C4_4 H4A_4 109.5 . . ?
C1_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C1_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C2_5 C1_5 C3_5 111.2(7) . . ?
C2_5 C1_5 C4_5 105.2(8) . . ?
C3_5 C1_5 C4_5 107.3(7) . . ?
C2_5 C1_5 B2_1 113.4(7) . . ?
C3_5 C1_5 B2_1 108.4(10) . . ?
C4_5 C1_5 B2_1 111.3(7) . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
C1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
C1_5 C3_5 H3A_5 109.5 . . ?
C1_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C1_5 C4_5 H4A_5 109.5 . . ?
C1_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C1_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?

_refine_diff_density_max         2.283
_refine_diff_density_min         -1.973
_refine_diff_density_rms         0.141

_chemical_properties_physical    Air-sensitive,Moisture-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_5 #data_291_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1578042'
_audit_update_record             
;
2017-10-04 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H37 Au B2 Cl N3'
_chemical_formula_sum            'C19 H37 Au B2 Cl N3'
_chemical_formula_weight         561.55

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'
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      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                   15.7867(13)
_cell_length_b                   8.9815(7)
_cell_length_c                   16.7502(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.8560(10)
_cell_angle_gamma                90
_cell_volume                     2369.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.94

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.009
_exptl_absorpt_coefficient_mu    6.329
_shelx_estimated_absorpt_T_min   0.645
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_process_details   
;
 SADABS (Sheldrick, 2014)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13375
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.437
_diffrn_reflns_theta_max         27.937
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5618
_reflns_number_gt                5227
_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    ?
_computing_structure_refinement  'SHELXL-2014/5 (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)+(0.0149P)²+1.6321P] 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         5618
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0161
_refine_ls_wR_factor_ref         0.0400
_refine_ls_wR_factor_gt          0.0388
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.007
_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 0.82107(2) 0.59184(2) 0.76905(2) 0.02441(3) Uani 1 1 d . . . . .
C1 C 0.70353(13) 0.7703(2) 0.64977(13) 0.0277(4) Uani 1 1 d . . . . .
N1 N 0.66793(10) 0.47773(17) 0.68308(9) 0.0195(3) Uani 1 1 d . . . . .
Cl1 Cl 0.94963(4) 0.67637(7) 0.83309(3) 0.04078(13) Uani 1 1 d . . . . .
B1 B 0.73187(14) 0.5937(2) 0.66002(13) 0.0201(4) Uani 1 1 d . . . . .
B2 B 0.70603(13) 0.4700(2) 0.75965(13) 0.0216(4) Uani 1 1 d . . . . .
N2 N 0.79194(10) 0.52739(18) 0.59489(9) 0.0216(3) Uani 1 1 d . . . . .
C2 C 0.64140(15) 0.8031(2) 0.57669(14) 0.0358(5) Uani 1 1 d . . . . .
H2A H 0.6669 0.7716 0.5277 0.054 Uiso 1 1 calc R U . . .
H2B H 0.6295 0.9101 0.5740 0.054 Uiso 1 1 calc R U . . .
H2C H 0.5884 0.7484 0.5820 0.054 Uiso 1 1 calc R U . . .
N3 N 0.94383(12) 0.3312(2) 0.42832(11) 0.0370(4) Uani 1 1 d . . . . .
C3 C 0.77943(16) 0.8793(2) 0.64746(16) 0.0377(5) Uani 1 1 d . . . . .
H3A H 0.8075 0.8649 0.5976 0.057 Uiso 1 1 calc R U . . .
H3B H 0.8199 0.8599 0.6932 0.057 Uiso 1 1 calc R U . . .
H3C H 0.7588 0.9819 0.6501 0.057 Uiso 1 1 calc R U . . .
C6 C 0.87433(13) 0.3200(2) 0.55257(12) 0.0276(4) Uani 1 1 d . . . . .
H6 H 0.8952 0.2223 0.5634 0.033 Uiso 1 1 calc R U . . .
C5 C 0.82473(13) 0.3882(2) 0.60518(12) 0.0254(4) Uani 1 1 d . . . . .
H5 H 0.8123 0.3351 0.6520 0.031 Uiso 1 1 calc R U . . .
C4 C 0.65524(16) 0.8146(3) 0.72358(14) 0.0369(5) Uani 1 1 d . . . . .
H4A H 0.6327 0.9157 0.7163 0.055 Uiso 1 1 calc R U . . .
H4B H 0.6941 0.8112 0.7717 0.055 Uiso 1 1 calc R U . . .
H4C H 0.6083 0.7450 0.7295 0.055 Uiso 1 1 calc R U . . .
C7 C 0.89495(13) 0.3941(2) 0.48176(12) 0.0272(4) Uani 1 1 d . . . . .
C9 C 0.81124(14) 0.5984(2) 0.52712(12) 0.0266(4) Uani 1 1 d . . . . .
H9 H 0.7893 0.6958 0.5180 0.032 Uiso 1 1 calc R U . . .
C8 C 0.86030(13) 0.5388(3) 0.47109(12) 0.0291(4) Uani 1 1 d . . . . .
H8 H 0.8712 0.5946 0.4247 0.035 Uiso 1 1 calc R U . . .
C10 C 0.98081(16) 0.1834(3) 0.44204(17) 0.0481(7) Uani 1 1 d . . . . .
H10A H 0.9353 0.1097 0.4444 0.072 Uiso 1 1 calc R U . . .
H10B H 1.0156 0.1831 0.4927 0.072 Uiso 1 1 calc R U . . .
H10C H 1.0163 0.1583 0.3982 0.072 Uiso 1 1 calc R U . . .
C11 C 0.96170(19) 0.4058(3) 0.35428(16) 0.0512(7) Uani 1 1 d . . . . .
H11A H 0.9910 0.3368 0.3201 0.077 Uiso 1 1 calc R U . . .
H11B H 0.9979 0.4926 0.3664 0.077 Uiso 1 1 calc R U . . .
H11C H 0.9083 0.4382 0.3264 0.077 Uiso 1 1 calc R U . . .
C12 C 0.59555(13) 0.4061(2) 0.63649(12) 0.0236(4) Uani 1 1 d . . . . .
C13 C 0.51131(13) 0.4798(3) 0.65468(13) 0.0308(4) Uani 1 1 d . . . . .
H13A H 0.5121 0.5847 0.6386 0.046 Uiso 1 1 calc R U . . .
H13B H 0.5038 0.4732 0.7122 0.046 Uiso 1 1 calc R U . . .
H13C H 0.4643 0.4286 0.6249 0.046 Uiso 1 1 calc R U . . .
C14 C 0.59246(16) 0.2397(2) 0.65643(15) 0.0379(5) Uani 1 1 d . . . . .
H14A H 0.5470 0.1920 0.6228 0.057 Uiso 1 1 calc R U . . .
H14B H 0.5814 0.2270 0.7129 0.057 Uiso 1 1 calc R U . . .
H14C H 0.6470 0.1935 0.6463 0.057 Uiso 1 1 calc R U . . .
C15 C 0.60765(15) 0.4180(3) 0.54655(13) 0.0321(5) Uani 1 1 d . . . . .
H15A H 0.5584 0.3748 0.5163 0.048 Uiso 1 1 calc R U . . .
H15B H 0.6590 0.3639 0.5341 0.048 Uiso 1 1 calc R U . . .
H15C H 0.6133 0.5230 0.5318 0.048 Uiso 1 1 calc R U . . .
C16 C 0.68736(14) 0.3880(2) 0.84231(12) 0.0280(4) Uani 1 1 d . . . . .
C17 C 0.59289(15) 0.3899(3) 0.85809(15) 0.0395(6) Uani 1 1 d . . . . .
H17A H 0.5725 0.4929 0.8581 0.059 Uiso 1 1 calc R U . . .
H17B H 0.5850 0.3443 0.9102 0.059 Uiso 1 1 calc R U . . .
H17C H 0.5608 0.3335 0.8161 0.059 Uiso 1 1 calc R U . . .
C18 C 0.72014(18) 0.2267(3) 0.84056(16) 0.0468(6) Uani 1 1 d . . . . .
H18A H 0.6884 0.1716 0.7978 0.070 Uiso 1 1 calc R U . . .
H18B H 0.7123 0.1789 0.8921 0.070 Uiso 1 1 calc R U . . .
H18C H 0.7806 0.2270 0.8306 0.070 Uiso 1 1 calc R U . . .
C19 C 0.73406(18) 0.4645(4) 0.91487(13) 0.0486(7) Uani 1 1 d . . . . .
H19A H 0.7954 0.4601 0.9095 0.073 Uiso 1 1 calc R U . . .
H19B H 0.7204 0.4134 0.9641 0.073 Uiso 1 1 calc R U . . .
H19C H 0.7161 0.5688 0.9172 0.073 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 B2 2.117(2) . ?
Au1 B1 2.230(2) . ?
Au1 Cl1 2.3565(6) . ?
C1 C2 1.544(3) . ?
C1 C4 1.547(3) . ?
C1 C3 1.550(3) . ?
C1 B1 1.654(3) . ?
N1 B2 1.381(3) . ?
N1 C12 1.486(2) . ?
N1 B1 1.518(3) . ?
B1 N2 1.607(3) . ?
B1 B2 2.068(3) . ?
B2 C16 1.613(3) . ?
N2 C9 1.354(3) . ?
N2 C5 1.360(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N3 C7 1.345(3) . ?
N3 C11 1.454(3) . ?
N3 C10 1.462(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 C5 1.363(3) . ?
C6 C7 1.417(3) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 C8 1.416(3) . ?
C9 C8 1.366(3) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
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 C14 1.533(3) . ?
C12 C13 1.535(3) . ?
C12 C15 1.535(3) . ?
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 C17 1.532(3) . ?
C16 C18 1.539(3) . ?
C16 C19 1.540(3) . ?
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 . ?

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
B2 Au1 B1 56.74(8) . . ?
B2 Au1 Cl1 155.32(6) . . ?
B1 Au1 Cl1 147.94(6) . . ?
C2 C1 C4 105.28(18) . . ?
C2 C1 C3 108.10(18) . . ?
C4 C1 C3 106.31(18) . . ?
C2 C1 B1 114.70(17) . . ?
C4 C1 B1 107.94(16) . . ?
C3 C1 B1 113.83(17) . . ?
B2 N1 C12 137.51(16) . . ?
B2 N1 B1 90.86(15) . . ?
C12 N1 B1 131.63(16) . . ?
N1 B1 N2 110.58(15) . . ?
N1 B1 C1 120.29(16) . . ?
N2 B1 C1 116.91(15) . . ?
N1 B1 B2 41.90(10) . . ?
N2 B1 B2 120.43(14) . . ?
C1 B1 B2 122.14(14) . . ?
N1 B1 Au1 100.41(12) . . ?
N2 B1 Au1 100.62(12) . . ?
C1 B1 Au1 104.09(13) . . ?
B2 B1 Au1 58.87(8) . . ?
N1 B2 C16 136.61(18) . . ?
N1 B2 B1 47.23(11) . . ?
C16 B2 B1 174.50(17) . . ?
N1 B2 Au1 111.17(13) . . ?
C16 B2 Au1 112.18(14) . . ?
B1 B2 Au1 64.39(9) . . ?
C9 N2 C5 115.72(17) . . ?
C9 N2 B1 124.81(16) . . ?
C5 N2 B1 119.43(15) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 N3 C11 121.8(2) . . ?
C7 N3 C10 121.2(2) . . ?
C11 N3 C10 117.0(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C6 C7 120.27(19) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
N2 C5 C6 124.17(19) . . ?
N2 C5 H5 117.9 . . ?
C6 C5 H5 117.9 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C7 C8 122.4(2) . . ?
N3 C7 C6 122.3(2) . . ?
C8 C7 C6 115.36(18) . . ?
N2 C9 C8 124.15(19) . . ?
N2 C9 H9 117.9 . . ?
C8 C9 H9 117.9 . . ?
C9 C8 C7 120.33(19) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C14 110.03(16) . . ?
N1 C12 C13 110.78(16) . . ?
C14 C12 C13 109.69(18) . . ?
N1 C12 C15 110.06(16) . . ?
C14 C12 C15 106.86(17) . . ?
C13 C12 C15 109.35(17) . . ?
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 . . ?
C17 C16 C18 110.2(2) . . ?
C17 C16 C19 106.19(19) . . ?
C18 C16 C19 106.9(2) . . ?
C17 C16 B2 112.30(17) . . ?
C18 C16 B2 109.41(17) . . ?
C19 C16 B2 111.61(19) . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B2 N1 B1 N2 113.05(16) . . . . ?
C12 N1 B1 N2 -66.2(2) . . . . ?
B2 N1 B1 C1 -105.76(19) . . . . ?
C12 N1 B1 C1 75.0(3) . . . . ?
C12 N1 B1 B2 -179.2(2) . . . . ?
B2 N1 B1 Au1 7.44(13) . . . . ?
C12 N1 B1 Au1 -171.81(16) . . . . ?
C2 C1 B1 N1 -69.4(2) . . . . ?
C4 C1 B1 N1 47.6(2) . . . . ?
C3 C1 B1 N1 165.36(18) . . . . ?
C2 C1 B1 N2 69.5(2) . . . . ?
C4 C1 B1 N2 -173.56(18) . . . . ?
C3 C1 B1 N2 -55.8(2) . . . . ?
C2 C1 B1 B2 -118.78(19) . . . . ?
C4 C1 B1 B2 -1.8(2) . . . . ?
C3 C1 B1 B2 116.0(2) . . . . ?
C2 C1 B1 Au1 179.36(14) . . . . ?
C4 C1 B1 Au1 -63.65(18) . . . . ?
C3 C1 B1 Au1 54.12(19) . . . . ?
C12 N1 B2 C16 -6.4(4) . . . . ?
B1 N1 B2 C16 174.5(2) . . . . ?
C12 N1 B2 B1 179.2(3) . . . . ?
C12 N1 B2 Au1 170.90(17) . . . . ?
B1 N1 B2 Au1 -8.27(14) . . . . ?
N1 B1 N2 C9 133.22(19) . . . . ?
C1 B1 N2 C9 -9.4(3) . . . . ?
B2 B1 N2 C9 178.68(17) . . . . ?
Au1 B1 N2 C9 -121.31(17) . . . . ?
N1 B1 N2 C5 -44.5(2) . . . . ?
C1 B1 N2 C5 172.88(17) . . . . ?
B2 B1 N2 C5 1.0(2) . . . . ?
Au1 B1 N2 C5 60.98(18) . . . . ?
C9 N2 C5 C6 0.2(3) . . . . ?
B1 N2 C5 C6 178.10(19) . . . . ?
C7 C6 C5 N2 0.1(3) . . . . ?
C11 N3 C7 C8 -2.4(3) . . . . ?
C10 N3 C7 C8 178.2(2) . . . . ?
C11 N3 C7 C6 177.4(2) . . . . ?
C10 N3 C7 C6 -2.0(3) . . . . ?
C5 C6 C7 N3 179.8(2) . . . . ?
C5 C6 C7 C8 -0.4(3) . . . . ?
C5 N2 C9 C8 -0.1(3) . . . . ?
B1 N2 C9 C8 -177.90(19) . . . . ?
N2 C9 C8 C7 -0.2(3) . . . . ?
N3 C7 C8 C9 -179.8(2) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
B2 N1 C12 C14 -40.1(3) . . . . ?
B1 N1 C12 C14 138.8(2) . . . . ?
B2 N1 C12 C13 81.3(3) . . . . ?
B1 N1 C12 C13 -99.8(2) . . . . ?
B2 N1 C12 C15 -157.6(2) . . . . ?
B1 N1 C12 C15 21.3(3) . . . . ?
N1 B2 C16 C17 -40.4(3) . . . . ?
Au1 B2 C16 C17 142.38(16) . . . . ?
N1 B2 C16 C18 82.3(3) . . . . ?
Au1 B2 C16 C18 -94.90(19) . . . . ?
N1 B2 C16 C19 -159.5(2) . . . . ?
Au1 B2 C16 C19 23.3(2) . . . . ?

_refine_diff_density_max         0.881
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.071

_shelxl_version_number           2014/5

_chemical_properties_physical    Air-sensitive,Moisture-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_6 #data_346_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1578043'
_audit_update_record             
;
2017-10-04 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H51 Au B2 Cl N2 P'
_chemical_formula_sum            'C35 H51 Au B2 Cl N2 P'
_chemical_formula_weight         784.78

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   24.120(2)
_cell_length_b                   11.1958(10)
_cell_length_c                   25.776(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6960.6(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9567
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.96

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             3168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.019
_exptl_crystal_size_mid          0.004
_exptl_crystal_size_min          0.002
_exptl_absorpt_coefficient_mu    4.376
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   
;
 SADABS (Sheldrick, 2014)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40345
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.580
_diffrn_reflns_theta_max         27.991
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8370
_reflns_number_gt                6330
_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    ?
_computing_structure_refinement  'SHELXL-2014/5 (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)+(0.0173P)²+47.1957P] 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         8370
_refine_ls_number_parameters     379
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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 0.36758(2) 0.64854(2) 0.54894(2) 0.02189(6) Uani 1 1 d . . . . .
Cl1 Cl 0.43489(6) 0.57954(15) 0.75990(6) 0.0360(4) Uani 1 1 d . . . . .
P1 P 0.36502(6) 0.71812(12) 0.46530(5) 0.0209(3) Uani 1 1 d . . . . .
N1 N 0.3864(2) 0.4167(4) 0.68416(18) 0.0267(11) Uani 1 1 d . . . . .
N2 N 0.37753(18) 0.6315(4) 0.66669(17) 0.0228(10) Uani 1 1 d . . . . .
B2 B 0.3756(3) 0.5361(6) 0.7142(3) 0.0241(13) Uani 1 1 d . . . . .
B1 B 0.3676(3) 0.4334(6) 0.6329(2) 0.0208(11) Uani 1 1 d . . . . .
C1 C 0.3458(2) 0.3475(4) 0.5857(2) 0.0319(13) Uani 1 1 d D . . . .
C2 C 0.3881(3) 0.3518(6) 0.5424(2) 0.0437(10) Uani 1 1 d D . . . .
H2A H 0.3755 0.3040 0.5138 0.066 Uiso 1 1 calc R U . . .
H2B H 0.4229 0.3214 0.5547 0.066 Uiso 1 1 calc R U . . .
H2C H 0.3928 0.4329 0.5311 0.066 Uiso 1 1 calc R U . . .
C3 C 0.3319(3) 0.2161(5) 0.5939(2) 0.0437(10) Uani 1 1 d D . . . .
H3A H 0.3220 0.1804 0.5614 0.066 Uiso 1 1 calc R U . . .
H3B H 0.3014 0.2094 0.6176 0.066 Uiso 1 1 calc R U . . .
H3C H 0.3636 0.1757 0.6080 0.066 Uiso 1 1 calc R U . . .
C4 C 0.2926(3) 0.4037(6) 0.5649(2) 0.0437(10) Uani 1 1 d D . . . .
H4A H 0.2805 0.3608 0.5347 0.066 Uiso 1 1 calc R U . . .
H4B H 0.2996 0.4856 0.5558 0.066 Uiso 1 1 calc R U . . .
H4C H 0.2644 0.4003 0.5911 0.066 Uiso 1 1 calc R U . . .
C5 C 0.4073(3) 0.2994(6) 0.7057(2) 0.0346(14) Uani 1 1 d . . . . .
C6 C 0.4494(3) 0.2489(6) 0.6671(3) 0.0446(17) Uani 1 1 d . . . . .
H6A H 0.4603 0.1701 0.6778 0.067 Uiso 1 1 calc R U . . .
H6B H 0.4815 0.2997 0.6661 0.067 Uiso 1 1 calc R U . . .
H6C H 0.4330 0.2451 0.6332 0.067 Uiso 1 1 calc R U . . .
C7 C 0.3599(3) 0.2092(6) 0.7150(3) 0.0444(18) Uani 1 1 d . . . . .
H7A H 0.3722 0.1305 0.7058 0.067 Uiso 1 1 calc R U . . .
H7B H 0.3285 0.2305 0.6941 0.067 Uiso 1 1 calc R U . . .
H7C H 0.3495 0.2104 0.7510 0.067 Uiso 1 1 calc R U . . .
C8 C 0.4386(3) 0.3108(7) 0.7572(3) 0.0495(19) Uani 1 1 d . . . . .
H8A H 0.4513 0.2334 0.7680 0.074 Uiso 1 1 calc R U . . .
H8B H 0.4142 0.3430 0.7832 0.074 Uiso 1 1 calc R U . . .
H8C H 0.4698 0.3630 0.7528 0.074 Uiso 1 1 calc R U . . .
C9 C 0.3153(2) 0.5389(6) 0.7453(2) 0.0307(13) Uani 1 1 d . . . . .
C10 C 0.3151(3) 0.4546(7) 0.7925(3) 0.0445(17) Uani 1 1 d . . . . .
H10A H 0.2802 0.4612 0.8103 0.067 Uiso 1 1 calc R U . . .
H10B H 0.3446 0.4762 0.8156 0.067 Uiso 1 1 calc R U . . .
H10C H 0.3203 0.3738 0.7810 0.067 Uiso 1 1 calc R U . . .
C11 C 0.2691(3) 0.4969(7) 0.7085(3) 0.0422(17) Uani 1 1 d . . . . .
H11A H 0.2340 0.5005 0.7261 0.063 Uiso 1 1 calc R U . . .
H11B H 0.2762 0.4162 0.6978 0.063 Uiso 1 1 calc R U . . .
H11C H 0.2681 0.5478 0.6785 0.063 Uiso 1 1 calc R U . . .
C12 C 0.2973(3) 0.6604(6) 0.7665(2) 0.0406(16) Uani 1 1 d . . . . .
H12A H 0.2618 0.6528 0.7830 0.061 Uiso 1 1 calc R U . . .
H12B H 0.2947 0.7166 0.7385 0.061 Uiso 1 1 calc R U . . .
H12C H 0.3241 0.6881 0.7913 0.061 Uiso 1 1 calc R U . . .
C13 C 0.3693(2) 0.5753(4) 0.62351(19) 0.0172(10) Uani 1 1 d . . . . .
C14 C 0.3870(2) 0.7675(5) 0.6664(2) 0.0265(12) Uani 1 1 d . . . . .
C15 C 0.3961(3) 0.8269(6) 0.7194(2) 0.0382(15) Uani 1 1 d . . . . .
H15A H 0.4048 0.9098 0.7145 0.057 Uiso 1 1 calc R U . . .
H15B H 0.4262 0.7882 0.7370 0.057 Uiso 1 1 calc R U . . .
H15C H 0.3629 0.8199 0.7398 0.057 Uiso 1 1 calc R U . . .
C16 C 0.3371(3) 0.8302(6) 0.6417(2) 0.0336(14) Uani 1 1 d . . . . .
H16A H 0.3429 0.9150 0.6420 0.050 Uiso 1 1 calc R U . . .
H16B H 0.3042 0.8115 0.6610 0.050 Uiso 1 1 calc R U . . .
H16C H 0.3328 0.8034 0.6065 0.050 Uiso 1 1 calc R U . . .
C17 C 0.4405(2) 0.7929(6) 0.6360(2) 0.0325(14) Uani 1 1 d . . . . .
H17A H 0.4452 0.8776 0.6324 0.049 Uiso 1 1 calc R U . . .
H17B H 0.4380 0.7569 0.6023 0.049 Uiso 1 1 calc R U . . .
H17C H 0.4715 0.7600 0.6544 0.049 Uiso 1 1 calc R U . . .
C18 C 0.3992(2) 0.8597(4) 0.45575(19) 0.0186(10) Uani 1 1 d . . . . .
C19 C 0.4056(2) 0.9374(5) 0.4984(2) 0.0291(13) Uani 1 1 d . . . . .
H19 H 0.3932 0.9141 0.5310 0.035 Uiso 1 1 calc R U . . .
C20 C 0.4301(3) 1.0472(6) 0.4921(3) 0.0357(15) Uani 1 1 d . . . . .
H20 H 0.4338 1.0979 0.5204 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4492(3) 1.0828(6) 0.4444(3) 0.0376(15) Uani 1 1 d . . . . .
H21 H 0.4659 1.1572 0.4407 0.045 Uiso 1 1 calc R U . . .
C22 C 0.4436(3) 1.0086(6) 0.4021(3) 0.0378(15) Uani 1 1 d . . . . .
H22 H 0.4563 1.0332 0.3698 0.045 Uiso 1 1 calc R U . . .
C23 C 0.4192(3) 0.8976(6) 0.4076(2) 0.0328(14) Uani 1 1 d . . . . .
H23 H 0.4161 0.8476 0.3790 0.039 Uiso 1 1 calc R U . . .
C24 C 0.2948(2) 0.7367(5) 0.44125(19) 0.0237(12) Uani 1 1 d . . . . .
C25 C 0.2778(2) 0.8350(6) 0.4127(2) 0.0333(14) Uani 1 1 d . . . . .
H25 H 0.3032 0.8946 0.4045 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2232(3) 0.8450(6) 0.3962(3) 0.0398(15) Uani 1 1 d . . . . .
H26 H 0.2122 0.9118 0.3774 0.048 Uiso 1 1 calc R U . . .
C27 C 0.1853(3) 0.7577(6) 0.4075(2) 0.0367(15) Uani 1 1 d . . . . .
H27 H 0.1488 0.7649 0.3963 0.044 Uiso 1 1 calc R U . . .
C28 C 0.2018(3) 0.6597(6) 0.4352(3) 0.0393(15) Uani 1 1 d . . . . .
H28 H 0.1762 0.5998 0.4425 0.047 Uiso 1 1 calc R U . . .
C29 C 0.2557(2) 0.6487(6) 0.4524(2) 0.0323(12) Uani 1 1 d . . . . .
H29 H 0.2661 0.5819 0.4716 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3992(2) 0.6174(5) 0.4202(2) 0.0248(12) Uani 1 1 d . . . . .
C31 C 0.3785(3) 0.5926(5) 0.3714(2) 0.0315(14) Uani 1 1 d . . . . .
H31 H 0.3452 0.6266 0.3608 0.038 Uiso 1 1 calc R U . . .
C32 C 0.4076(3) 0.5161(6) 0.3378(3) 0.0407(16) Uani 1 1 d . . . . .
H32 H 0.3934 0.4977 0.3052 0.049 Uiso 1 1 calc R U . . .
C33 C 0.4573(3) 0.4687(6) 0.3538(3) 0.0447(17) Uani 1 1 d . . . . .
H33 H 0.4771 0.4198 0.3313 0.054 Uiso 1 1 calc R U . . .
C34 C 0.4783(3) 0.4921(7) 0.4020(3) 0.0477(18) Uani 1 1 d . . . . .
H34 H 0.5120 0.4594 0.4121 0.057 Uiso 1 1 calc R U . . .
C35 C 0.4488(3) 0.5648(6) 0.4355(2) 0.0363(15) Uani 1 1 d . . . . .
H35 H 0.4624 0.5787 0.4688 0.044 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 C13 2.090(5) . ?
Au1 P1 2.2932(13) . ?
Cl1 B2 1.915(6) . ?
P1 C18 1.803(5) . ?
P1 C24 1.816(6) . ?
P1 C30 1.816(6) . ?
N1 B1 1.410(7) . ?
N1 C5 1.512(7) . ?
N1 B2 1.566(8) . ?
N2 C13 1.294(6) . ?
N2 C14 1.541(7) . ?
N2 B2 1.625(8) . ?
B2 C9 1.662(9) . ?
B1 C13 1.608(8) . ?
B1 C1 1.638(8) . ?
C1 C2 1.513(5) . ?
C1 C3 1.524(5) . ?
C1 C4 1.525(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.532(9) . ?
C5 C8 1.533(9) . ?
C5 C7 1.544(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C12 1.528(9) . ?
C9 C10 1.539(9) . ?
C9 C11 1.540(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C16 1.533(8) . ?
C14 C17 1.534(8) . ?
C14 C15 1.535(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C23 1.398(7) . ?
C18 C19 1.410(8) . ?
C19 C20 1.373(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.371(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(9) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.386(8) . ?
C24 C29 1.394(8) . ?
C25 C26 1.389(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.368(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.368(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.382(8) . ?
C30 C35 1.392(8) . ?
C31 C32 1.407(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.367(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(9) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?

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
C13 Au1 P1 176.74(14) . . ?
C18 P1 C24 106.2(2) . . ?
C18 P1 C30 104.5(2) . . ?
C24 P1 C30 106.0(3) . . ?
C18 P1 Au1 114.50(17) . . ?
C24 P1 Au1 112.64(17) . . ?
C30 P1 Au1 112.22(18) . . ?
B1 N1 C5 124.5(5) . . ?
B1 N1 B2 107.3(4) . . ?
C5 N1 B2 127.9(5) . . ?
C13 N2 C14 119.9(4) . . ?
C13 N2 B2 108.9(4) . . ?
C14 N2 B2 131.1(4) . . ?
N1 B2 N2 100.6(4) . . ?
N1 B2 C9 113.6(5) . . ?
N2 B2 C9 112.1(4) . . ?
N1 B2 Cl1 113.4(4) . . ?
N2 B2 Cl1 106.0(4) . . ?
C9 B2 Cl1 110.6(4) . . ?
N1 B1 C13 105.3(5) . . ?
N1 B1 C1 136.3(5) . . ?
C13 B1 C1 118.5(4) . . ?
C2 C1 C3 106.4(5) . . ?
C2 C1 C4 107.2(5) . . ?
C3 C1 C4 105.3(5) . . ?
C2 C1 B1 108.2(4) . . ?
C3 C1 B1 122.2(5) . . ?
C4 C1 B1 106.8(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 107.6(5) . . ?
N1 C5 C8 114.2(5) . . ?
C6 C5 C8 105.4(6) . . ?
N1 C5 C7 112.3(5) . . ?
C6 C5 C7 110.5(6) . . ?
C8 C5 C7 106.5(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C9 C10 105.3(5) . . ?
C12 C9 C11 106.6(5) . . ?
C10 C9 C11 107.3(6) . . ?
C12 C9 B2 116.0(5) . . ?
C10 C9 B2 111.9(5) . . ?
C11 C9 B2 109.3(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 B1 110.8(4) . . ?
N2 C13 Au1 127.1(4) . . ?
B1 C13 Au1 121.7(3) . . ?
C16 C14 C17 111.3(5) . . ?
C16 C14 C15 106.4(5) . . ?
C17 C14 C15 104.7(5) . . ?
C16 C14 N2 109.7(5) . . ?
C17 C14 N2 108.1(5) . . ?
C15 C14 N2 116.4(5) . . ?
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 . . ?
C23 C18 C19 117.8(5) . . ?
C23 C18 P1 123.1(4) . . ?
C19 C18 P1 119.1(4) . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.7(6) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 120.1(6) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.1(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.8(6) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C25 C24 C29 118.1(5) . . ?
C25 C24 P1 123.2(5) . . ?
C29 C24 P1 118.7(4) . . ?
C24 C25 C26 120.4(6) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 119.4(6) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 120.8(6) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C24 120.5(6) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
C31 C30 C35 118.9(5) . . ?
C31 C30 P1 122.9(5) . . ?
C35 C30 P1 118.2(4) . . ?
C30 C31 C32 120.2(6) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 119.1(6) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C32 121.4(6) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 119.4(7) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C30 120.9(6) . . ?
C34 C35 H35 119.6 . . ?
C30 C35 H35 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 N1 B2 N2 -26.7(5) . . . . ?
C5 N1 B2 N2 159.4(5) . . . . ?
B1 N1 B2 C9 93.2(6) . . . . ?
C5 N1 B2 C9 -80.7(7) . . . . ?
B1 N1 B2 Cl1 -139.4(4) . . . . ?
C5 N1 B2 Cl1 46.7(7) . . . . ?
C13 N2 B2 N1 19.9(5) . . . . ?
C14 N2 B2 N1 -160.0(5) . . . . ?
C13 N2 B2 C9 -101.1(5) . . . . ?
C14 N2 B2 C9 79.0(7) . . . . ?
C13 N2 B2 Cl1 138.2(4) . . . . ?
C14 N2 B2 Cl1 -41.7(7) . . . . ?
C5 N1 B1 C13 -162.0(5) . . . . ?
B2 N1 B1 C13 23.8(6) . . . . ?
C5 N1 B1 C1 18.8(10) . . . . ?
B2 N1 B1 C1 -155.4(6) . . . . ?
N1 B1 C1 C2 -112.6(7) . . . . ?
C13 B1 C1 C2 68.3(6) . . . . ?
N1 B1 C1 C3 11.4(10) . . . . ?
C13 B1 C1 C3 -167.8(5) . . . . ?
N1 B1 C1 C4 132.4(7) . . . . ?
C13 B1 C1 C4 -46.8(6) . . . . ?
B1 N1 C5 C6 48.8(8) . . . . ?
B2 N1 C5 C6 -138.3(6) . . . . ?
B1 N1 C5 C8 165.5(6) . . . . ?
B2 N1 C5 C8 -21.6(9) . . . . ?
B1 N1 C5 C7 -73.1(7) . . . . ?
B2 N1 C5 C7 99.9(7) . . . . ?
N1 B2 C9 C12 -168.6(5) . . . . ?
N2 B2 C9 C12 -55.4(6) . . . . ?
Cl1 B2 C9 C12 62.6(6) . . . . ?
N1 B2 C9 C10 70.6(6) . . . . ?
N2 B2 C9 C10 -176.2(5) . . . . ?
Cl1 B2 C9 C10 -58.1(6) . . . . ?
N1 B2 C9 C11 -48.1(7) . . . . ?
N2 B2 C9 C11 65.1(6) . . . . ?
Cl1 B2 C9 C11 -176.9(5) . . . . ?
C14 N2 C13 B1 173.4(4) . . . . ?
B2 N2 C13 B1 -6.5(6) . . . . ?
C14 N2 C13 Au1 0.4(7) . . . . ?
B2 N2 C13 Au1 -179.5(4) . . . . ?
N1 B1 C13 N2 -11.1(6) . . . . ?
C1 B1 C13 N2 168.3(4) . . . . ?
N1 B1 C13 Au1 162.3(4) . . . . ?
C1 B1 C13 Au1 -18.3(6) . . . . ?
C13 N2 C14 C16 58.7(6) . . . . ?
B2 N2 C14 C16 -121.4(6) . . . . ?
C13 N2 C14 C17 -62.9(6) . . . . ?
B2 N2 C14 C17 117.0(6) . . . . ?
C13 N2 C14 C15 179.6(5) . . . . ?
B2 N2 C14 C15 -0.5(8) . . . . ?
C24 P1 C18 C23 -78.0(5) . . . . ?
C30 P1 C18 C23 33.8(5) . . . . ?
Au1 P1 C18 C23 157.0(4) . . . . ?
C24 P1 C18 C19 101.2(4) . . . . ?
C30 P1 C18 C19 -147.0(4) . . . . ?
Au1 P1 C18 C19 -23.8(5) . . . . ?
C23 C18 C19 C20 1.0(8) . . . . ?
P1 C18 C19 C20 -178.3(5) . . . . ?
C18 C19 C20 C21 -0.6(9) . . . . ?
C19 C20 C21 C22 0.4(10) . . . . ?
C20 C21 C22 C23 -0.5(10) . . . . ?
C21 C22 C23 C18 0.9(10) . . . . ?
C19 C18 C23 C22 -1.1(9) . . . . ?
P1 C18 C23 C22 178.1(5) . . . . ?
C18 P1 C24 C25 11.1(5) . . . . ?
C30 P1 C24 C25 -99.8(5) . . . . ?
Au1 P1 C24 C25 137.2(4) . . . . ?
C18 P1 C24 C29 -168.2(4) . . . . ?
C30 P1 C24 C29 80.9(5) . . . . ?
Au1 P1 C24 C29 -42.2(5) . . . . ?
C29 C24 C25 C26 0.6(9) . . . . ?
P1 C24 C25 C26 -178.8(5) . . . . ?
C24 C25 C26 C27 -0.7(10) . . . . ?
C25 C26 C27 C28 0.0(10) . . . . ?
C26 C27 C28 C29 0.7(10) . . . . ?
C27 C28 C29 C24 -0.8(10) . . . . ?
C25 C24 C29 C28 0.2(9) . . . . ?
P1 C24 C29 C28 179.5(5) . . . . ?
C18 P1 C30 C31 -95.7(5) . . . . ?
C24 P1 C30 C31 16.2(6) . . . . ?
Au1 P1 C30 C31 139.6(5) . . . . ?
C18 P1 C30 C35 83.2(5) . . . . ?
C24 P1 C30 C35 -164.8(5) . . . . ?
Au1 P1 C30 C35 -41.4(5) . . . . ?
C35 C30 C31 C32 -0.5(9) . . . . ?
P1 C30 C31 C32 178.4(5) . . . . ?
C30 C31 C32 C33 -1.4(10) . . . . ?
C31 C32 C33 C34 1.6(11) . . . . ?
C32 C33 C34 C35 0.1(12) . . . . ?
C33 C34 C35 C30 -2.1(11) . . . . ?
C31 C30 C35 C34 2.3(10) . . . . ?
P1 C30 C35 C34 -176.7(6) . . . . ?

_refine_diff_density_max         3.252
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.135

_shelxl_version_number           2014/5


################################################################################
################################################################################
################################################################################







_chemical_properties_physical    Air-sensitive,Moisture-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_3 #data_074_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1578040'
_audit_update_record             
;
2017-10-04 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/5
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H42 Au B2 Cl N P'
_chemical_formula_sum            'C30 H42 Au B2 Cl N P'
_chemical_formula_weight         701.65

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                   8.9905(8)
_cell_length_b                   9.4769(8)
_cell_length_c                   20.3831(17)
_cell_angle_alpha                82.5180(10)
_cell_angle_beta                 85.7800(10)
_cell_angle_gamma                62.0710(10)
_cell_volume                     1521.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3936
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    4.995
_shelx_estimated_absorpt_T_min   0.682
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_process_details   
;
 SADABS (Sheldrick, 2014)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8956
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.447
_diffrn_reflns_theta_max         27.789
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             6868
_reflns_number_gt                6032
_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    ?
_computing_structure_refinement  'SHELXL-2014/5 (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)+(0.0281P)²] 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         6868
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0591
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.003
_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 0.66512(2) 0.31536(2) 0.75465(2) 0.01954(5) Uani 1 1 d . . . . .
P1 P 0.83683(11) 0.22946(11) 0.65969(5) 0.01894(19) Uani 1 1 d . . . . .
N1 N 0.3809(3) 0.4104(3) 0.85297(14) 0.0203(6) Uani 1 1 d . . . . .
B1 B 0.5435(5) 0.2896(5) 0.8489(2) 0.0198(8) Uani 1 1 d . . . . .
Cl02 Cl 0.30103(11) 0.57516(12) 0.72118(5) 0.0291(2) Uani 1 1 d . . . . .
B2 B 0.4284(5) 0.5094(5) 0.8010(2) 0.0215(8) Uani 1 1 d . . . . .
C11 C 0.8353(4) 0.0524(4) 0.63514(17) 0.0185(7) Uani 1 1 d . . . . .
C12 C 0.8893(4) -0.0838(4) 0.68038(19) 0.0253(8) Uani 1 1 d . . . . .
H12 H 0.9316 -0.0848 0.7208 0.030 Uiso 1 1 calc R U . . .
C13 C 0.8808(5) -0.2180(5) 0.6657(2) 0.0312(9) Uani 1 1 d . . . . .
H13 H 0.9185 -0.3093 0.6962 0.037 Uiso 1 1 calc R U . . .
C14 C 0.8165(5) -0.2175(5) 0.6061(2) 0.0339(10) Uani 1 1 d . . . . .
H14 H 0.8098 -0.3077 0.5966 0.041 Uiso 1 1 calc R U . . .
C15 C 0.7625(5) -0.0828(5) 0.5607(2) 0.0319(9) Uani 1 1 d . . . . .
H15 H 0.7195 -0.0820 0.5205 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7723(4) 0.0515(5) 0.57507(18) 0.0270(8) Uani 1 1 d . . . . .
H16 H 0.7364 0.1419 0.5442 0.032 Uiso 1 1 calc R U . . .
C21 C 1.0585(4) 0.1714(4) 0.66787(17) 0.0209(7) Uani 1 1 d . . . . .
C22 C 1.1835(4) 0.0512(5) 0.63361(18) 0.0253(8) Uani 1 1 d . . . . .
H22 H 1.1554 -0.0051 0.6070 0.030 Uiso 1 1 calc R U . . .
C23 C 1.3496(5) 0.0163(5) 0.6395(2) 0.0315(9) Uani 1 1 d . . . . .
H23 H 1.4331 -0.0633 0.6163 0.038 Uiso 1 1 calc R U . . .
C24 C 1.3929(5) 0.0974(5) 0.6788(2) 0.0333(10) Uani 1 1 d . . . . .
H24 H 1.5053 0.0730 0.6823 0.040 Uiso 1 1 calc R U . . .
C25 C 1.2702(5) 0.2153(5) 0.7134(2) 0.0371(10) Uani 1 1 d . . . . .
H25 H 1.2995 0.2707 0.7401 0.044 Uiso 1 1 calc R U . . .
C26 C 1.1023(5) 0.2512(5) 0.7085(2) 0.0315(9) Uani 1 1 d . . . . .
H26 H 1.0196 0.3291 0.7326 0.038 Uiso 1 1 calc R U . . .
C31 C 0.7671(4) 0.3804(4) 0.58850(18) 0.0218(8) Uani 1 1 d . . . . .
C32 C 0.8655(5) 0.3712(5) 0.5319(2) 0.0415(11) Uani 1 1 d . . . . .
H32 H 0.9730 0.2854 0.5294 0.050 Uiso 1 1 calc R U . . .
C33 C 0.8037(5) 0.4894(6) 0.4792(2) 0.0455(12) Uani 1 1 d . . . . .
H33 H 0.8691 0.4805 0.4409 0.055 Uiso 1 1 calc R U . . .
C34 C 0.6480(5) 0.6194(5) 0.4823(2) 0.0345(10) Uani 1 1 d . . . . .
H34 H 0.6087 0.6993 0.4469 0.041 Uiso 1 1 calc R U . . .
C35 C 0.5507(5) 0.6303(5) 0.5385(2) 0.0313(9) Uani 1 1 d . . . . .
H35 H 0.4446 0.7181 0.5409 0.038 Uiso 1 1 calc R U . . .
C36 C 0.6084(4) 0.5125(4) 0.59134(18) 0.0235(8) Uani 1 1 d . . . . .
H36 H 0.5411 0.5214 0.6290 0.028 Uiso 1 1 calc R U . . .
C1_1 C 0.6657(5) 0.1268(4) 0.89387(19) 0.0264(8) Uani 1 1 d . . . . .
C2_1 C 0.6313(6) 0.1409(5) 0.9685(2) 0.0413(11) Uani 1 1 d . . . . .
H2A_1 H 0.6398 0.2322 0.9795 0.062 Uiso 1 1 calc R U . . .
H2B_1 H 0.7125 0.0452 0.9931 0.062 Uiso 1 1 calc R U . . .
H2C_1 H 0.5201 0.1539 0.9793 0.062 Uiso 1 1 calc R U . . .
C3_1 C 0.6440(6) -0.0143(5) 0.8752(2) 0.0467(12) Uani 1 1 d . . . . .
H3A_1 H 0.6666 -0.0233 0.8288 0.070 Uiso 1 1 calc R U . . .
H3B_1 H 0.5307 0.0040 0.8852 0.070 Uiso 1 1 calc R U . . .
H3C_1 H 0.7212 -0.1120 0.9000 0.070 Uiso 1 1 calc R U . . .
C4_1 C 0.8513(5) 0.0866(5) 0.8826(2) 0.0419(11) Uani 1 1 d . . . . .
H4A_1 H 0.8828 0.0665 0.8374 0.063 Uiso 1 1 calc R U . . .
H4B_1 H 0.9203 -0.0072 0.9114 0.063 Uiso 1 1 calc R U . . .
H4C_1 H 0.8671 0.1755 0.8918 0.063 Uiso 1 1 calc R U . . .
C1_2 C 0.2253(4) 0.4444(5) 0.8937(2) 0.0280(9) Uani 1 1 d . . . . .
C2_2 C 0.0719(5) 0.5695(6) 0.8539(2) 0.0407(11) Uani 1 1 d . . . . .
H2A_2 H 0.0825 0.6660 0.8424 0.061 Uiso 1 1 calc R U . . .
H2B_2 H -0.0286 0.5931 0.8801 0.061 Uiso 1 1 calc R U . . .
H2C_2 H 0.0657 0.5278 0.8143 0.061 Uiso 1 1 calc R U . . .
C3_2 C 0.2291(5) 0.5085(6) 0.9580(2) 0.0399(11) Uani 1 1 d . . . . .
H3A_2 H 0.2336 0.6083 0.9481 0.060 Uiso 1 1 calc R U . . .
H3B_2 H 0.3266 0.4320 0.9826 0.060 Uiso 1 1 calc R U . . .
H3C_2 H 0.1294 0.5256 0.9837 0.060 Uiso 1 1 calc R U . . .
C4_2 C 0.2066(5) 0.2916(5) 0.9076(2) 0.0412(11) Uani 1 1 d . . . . .
H4A_2 H 0.2117 0.2495 0.8667 0.062 Uiso 1 1 calc R U . . .
H4B_2 H 0.1002 0.3156 0.9293 0.062 Uiso 1 1 calc R U . . .
H4C_2 H 0.2960 0.2134 0.9357 0.062 Uiso 1 1 calc R U . . .
C1_3 C 0.4728(4) 0.6481(4) 0.81705(18) 0.0244(8) Uani 1 1 d . . . . .
C2_3 C 0.5798(5) 0.6844(5) 0.7618(2) 0.0338(9) Uani 1 1 d . . . . .
H2A_3 H 0.5214 0.7155 0.7207 0.051 Uiso 1 1 calc R U . . .
H2B_3 H 0.6857 0.5902 0.7580 0.051 Uiso 1 1 calc R U . . .
H2C_3 H 0.5991 0.7703 0.7724 0.051 Uiso 1 1 calc R U . . .
C3_3 C 0.3119(5) 0.8078(5) 0.8258(2) 0.0375(10) Uani 1 1 d . . . . .
H3A_3 H 0.2475 0.8440 0.7860 0.056 Uiso 1 1 calc R U . . .
H3B_3 H 0.3429 0.8875 0.8348 0.056 Uiso 1 1 calc R U . . .
H3C_3 H 0.2455 0.7911 0.8621 0.056 Uiso 1 1 calc R U . . .
C4_3 C 0.5751(5) 0.5939(5) 0.8809(2) 0.0324(9) Uani 1 1 d . . . . .
H4A_3 H 0.6792 0.4991 0.8751 0.049 Uiso 1 1 calc R U . . .
H4B_3 H 0.5117 0.5709 0.9168 0.049 Uiso 1 1 calc R U . . .
H4C_3 H 0.5983 0.6780 0.8908 0.049 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 B1 2.183(4) . ?
Au1 B2 2.301(4) . ?
Au1 P1 2.3633(9) . ?
P1 C31 1.816(4) . ?
P1 C21 1.816(3) . ?
P1 C11 1.819(4) . ?
N1 B1 1.376(5) . ?
N1 C1_2 1.492(4) . ?
N1 B2 1.495(5) . ?
B1 C1_1 1.618(6) . ?
B1 B2 1.991(6) . ?
Cl02 B2 1.920(4) . ?
B2 C1_3 1.618(5) . ?
C11 C12 1.386(5) . ?
C11 C16 1.389(5) . ?
C12 C13 1.380(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C26 1.380(5) . ?
C21 C22 1.393(5) . ?
C22 C23 1.380(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.391(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.388(5) . ?
C31 C36 1.393(5) . ?
C32 C33 1.381(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.368(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C1_1 C4_1 1.534(5) . ?
C1_1 C3_1 1.536(5) . ?
C1_1 C2_1 1.539(5) . ?
C2_1 H2A_1 0.9600 . ?
C2_1 H2B_1 0.9600 . ?
C2_1 H2C_1 0.9600 . ?
C3_1 H3A_1 0.9600 . ?
C3_1 H3B_1 0.9600 . ?
C3_1 H3C_1 0.9600 . ?
C4_1 H4A_1 0.9600 . ?
C4_1 H4B_1 0.9600 . ?
C4_1 H4C_1 0.9600 . ?
C1_2 C3_2 1.522(5) . ?
C1_2 C4_2 1.523(6) . ?
C1_2 C2_2 1.532(6) . ?
C2_2 H2A_2 0.9600 . ?
C2_2 H2B_2 0.9600 . ?
C2_2 H2C_2 0.9600 . ?
C3_2 H3A_2 0.9600 . ?
C3_2 H3B_2 0.9600 . ?
C3_2 H3C_2 0.9600 . ?
C4_2 H4A_2 0.9600 . ?
C4_2 H4B_2 0.9600 . ?
C4_2 H4C_2 0.9600 . ?
C1_3 C2_3 1.536(5) . ?
C1_3 C4_3 1.538(5) . ?
C1_3 C3_3 1.549(5) . ?
C2_3 H2A_3 0.9600 . ?
C2_3 H2B_3 0.9600 . ?
C2_3 H2C_3 0.9600 . ?
C3_3 H3A_3 0.9600 . ?
C3_3 H3B_3 0.9600 . ?
C3_3 H3C_3 0.9600 . ?
C4_3 H4A_3 0.9600 . ?
C4_3 H4B_3 0.9600 . ?
C4_3 H4C_3 0.9600 . ?

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
B1 Au1 B2 52.64(15) . . ?
B1 Au1 P1 156.63(11) . . ?
B2 Au1 P1 148.23(11) . . ?
C31 P1 C21 105.23(16) . . ?
C31 P1 C11 106.42(16) . . ?
C21 P1 C11 104.45(16) . . ?
C31 P1 Au1 112.86(12) . . ?
C21 P1 Au1 116.27(12) . . ?
C11 P1 Au1 110.80(11) . . ?
B1 N1 C1_2 138.7(3) . . ?
B1 N1 B2 87.7(3) . . ?
C1_2 N1 B2 133.4(3) . . ?
N1 B1 C1_1 136.8(3) . . ?
N1 B1 B2 48.6(2) . . ?
C1_1 B1 B2 166.3(3) . . ?
N1 B1 Au1 112.1(3) . . ?
C1_1 B1 Au1 111.0(2) . . ?
B2 B1 Au1 66.72(17) . . ?
N1 B2 C1_3 123.5(3) . . ?
N1 B2 Cl02 114.6(3) . . ?
C1_3 B2 Cl02 110.5(3) . . ?
N1 B2 B1 43.68(19) . . ?
C1_3 B2 B1 120.3(3) . . ?
Cl02 B2 B1 127.7(2) . . ?
N1 B2 Au1 101.6(2) . . ?
C1_3 B2 Au1 107.6(2) . . ?
Cl02 B2 Au1 93.89(17) . . ?
B1 B2 Au1 60.64(15) . . ?
C12 C11 C16 118.9(3) . . ?
C12 C11 P1 118.1(3) . . ?
C16 C11 P1 122.9(3) . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C26 C21 C22 119.7(3) . . ?
C26 C21 P1 118.5(3) . . ?
C22 C21 P1 121.8(3) . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.0(4) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C32 C31 C36 118.6(3) . . ?
C32 C31 P1 123.0(3) . . ?
C36 C31 P1 118.4(3) . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 121.2(4) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 119.1(4) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 120.8(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 120.3(4) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C4_1 C1_1 C3_1 107.9(3) . . ?
C4_1 C1_1 C2_1 105.9(3) . . ?
C3_1 C1_1 C2_1 109.7(3) . . ?
C4_1 C1_1 B1 111.3(3) . . ?
C3_1 C1_1 B1 109.4(3) . . ?
C2_1 C1_1 B1 112.5(3) . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C1_1 C3_1 H3A_1 109.5 . . ?
C1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C1_1 C4_1 H4A_1 109.5 . . ?
C1_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C1_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
N1 C1_2 C3_2 111.5(3) . . ?
N1 C1_2 C4_2 109.1(3) . . ?
C3_2 C1_2 C4_2 110.8(4) . . ?
N1 C1_2 C2_2 109.0(3) . . ?
C3_2 C1_2 C2_2 109.0(3) . . ?
C4_2 C1_2 C2_2 107.3(3) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C2_3 C1_3 C4_3 107.0(3) . . ?
C2_3 C1_3 C3_3 107.2(3) . . ?
C4_3 C1_3 C3_3 108.5(3) . . ?
C2_3 C1_3 B2 112.2(3) . . ?
C4_3 C1_3 B2 110.0(3) . . ?
C3_3 C1_3 B2 111.7(3) . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C1_3 C3_3 H3A_3 109.5 . . ?
C1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C1_3 C4_3 H4A_3 109.5 . . ?
C1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1_2 N1 B1 C1_1 -11.8(8) . . . . ?
B2 N1 B1 C1_1 162.4(5) . . . . ?
C1_2 N1 B1 B2 -174.3(5) . . . . ?
C1_2 N1 B1 Au1 163.5(3) . . . . ?
B2 N1 B1 Au1 -22.3(3) . . . . ?
B1 N1 B2 C1_3 -100.5(4) . . . . ?
C1_2 N1 B2 C1_3 74.2(5) . . . . ?
B1 N1 B2 Cl02 119.7(3) . . . . ?
C1_2 N1 B2 Cl02 -65.5(5) . . . . ?
C1_2 N1 B2 B1 174.8(5) . . . . ?
B1 N1 B2 Au1 19.9(2) . . . . ?
C1_2 N1 B2 Au1 -165.3(3) . . . . ?
C31 P1 C11 C12 177.9(3) . . . . ?
C21 P1 C11 C12 66.8(3) . . . . ?
Au1 P1 C11 C12 -59.1(3) . . . . ?
C31 P1 C11 C16 -6.4(3) . . . . ?
C21 P1 C11 C16 -117.5(3) . . . . ?
Au1 P1 C11 C16 116.6(3) . . . . ?
C16 C11 C12 C13 0.1(5) . . . . ?
P1 C11 C12 C13 176.0(3) . . . . ?
C11 C12 C13 C14 -0.7(6) . . . . ?
C12 C13 C14 C15 0.8(6) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C14 C15 C16 C11 -0.4(6) . . . . ?
C12 C11 C16 C15 0.5(5) . . . . ?
P1 C11 C16 C15 -175.2(3) . . . . ?
C31 P1 C21 C26 92.1(3) . . . . ?
C11 P1 C21 C26 -156.0(3) . . . . ?
Au1 P1 C21 C26 -33.6(3) . . . . ?
C31 P1 C21 C22 -86.8(3) . . . . ?
C11 P1 C21 C22 25.1(3) . . . . ?
Au1 P1 C21 C22 147.5(3) . . . . ?
C26 C21 C22 C23 -1.6(6) . . . . ?
P1 C21 C22 C23 177.3(3) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C23 C24 C25 C26 0.3(7) . . . . ?
C22 C21 C26 C25 2.1(6) . . . . ?
P1 C21 C26 C25 -176.9(3) . . . . ?
C24 C25 C26 C21 -1.4(6) . . . . ?
C21 P1 C31 C32 38.7(4) . . . . ?
C11 P1 C31 C32 -71.8(4) . . . . ?
Au1 P1 C31 C32 166.4(3) . . . . ?
C21 P1 C31 C36 -140.5(3) . . . . ?
C11 P1 C31 C36 109.1(3) . . . . ?
Au1 P1 C31 C36 -12.7(3) . . . . ?
C36 C31 C32 C33 -1.7(6) . . . . ?
P1 C31 C32 C33 179.2(4) . . . . ?
C31 C32 C33 C34 2.0(8) . . . . ?
C32 C33 C34 C35 -1.3(7) . . . . ?
C33 C34 C35 C36 0.2(6) . . . . ?
C34 C35 C36 C31 0.1(6) . . . . ?
C32 C31 C36 C35 0.6(6) . . . . ?
P1 C31 C36 C35 179.8(3) . . . . ?
N1 B1 C1_1 C4_1 -151.6(4) . . . . ?
B2 B1 C1_1 C4_1 -44.7(14) . . . . ?
Au1 B1 C1_1 C4_1 33.1(4) . . . . ?
N1 B1 C1_1 C3_1 89.3(5) . . . . ?
B2 B1 C1_1 C3_1 -163.8(12) . . . . ?
Au1 B1 C1_1 C3_1 -86.0(3) . . . . ?
N1 B1 C1_1 C2_1 -32.9(6) . . . . ?
B2 B1 C1_1 C2_1 74.0(13) . . . . ?
Au1 B1 C1_1 C2_1 151.7(3) . . . . ?
B1 N1 C1_2 C3_2 82.9(5) . . . . ?
B2 N1 C1_2 C3_2 -89.2(5) . . . . ?
B1 N1 C1_2 C4_2 -39.8(6) . . . . ?
B2 N1 C1_2 C4_2 148.1(4) . . . . ?
B1 N1 C1_2 C2_2 -156.7(4) . . . . ?
B2 N1 C1_2 C2_2 31.2(5) . . . . ?
N1 B2 C1_3 C2_3 157.9(3) . . . . ?
Cl02 B2 C1_3 C2_3 -60.9(4) . . . . ?
B1 B2 C1_3 C2_3 106.1(4) . . . . ?
Au1 B2 C1_3 C2_3 40.3(4) . . . . ?
N1 B2 C1_3 C4_3 39.0(5) . . . . ?
Cl02 B2 C1_3 C4_3 -179.9(3) . . . . ?
B1 B2 C1_3 C4_3 -12.9(4) . . . . ?
Au1 B2 C1_3 C4_3 -78.7(3) . . . . ?
N1 B2 C1_3 C3_3 -81.6(4) . . . . ?
Cl02 B2 C1_3 C3_3 59.6(4) . . . . ?
B1 B2 C1_3 C3_3 -133.5(3) . . . . ?
Au1 B2 C1_3 C3_3 160.8(3) . . . . ?

_refine_diff_density_max         1.180
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.118

_shelxl_version_number           2014/5

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
