# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 2219219'
loop_
_audit_author_name
_audit_author_address
'John R. Tidwell'
;Baylor University
United States of America
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 Au B N3 P'
_chemical_formula_weight         741.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_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                   10.2446(9)
_cell_length_b                   12.5326(9)
_cell_length_c                   12.8125(11)
_cell_angle_alpha                75.113(3)
_cell_angle_beta                 80.036(3)
_cell_angle_gamma                67.918(2)
_cell_volume                     1467.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.10

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.211
_exptl_absorpt_coefficient_mu    5.097
_shelx_estimated_absorpt_T_min   0.186
_shelx_estimated_absorpt_T_max   0.413
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.126
_exptl_absorpt_correction_T_max  0.280
_exptl_absorpt_process_details   SADabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            5147
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.1504
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.794
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_full        25.022
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5147
_reflns_number_gt                4644
_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 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          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)+(0.1043P)²+13.6975P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'DIRECT METHODS'
_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         5147
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1612
_refine_ls_wR_factor_gt          0.1551
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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 0.30455(4) 0.24997(3) 0.39187(3) 0.02509(16) Uani 1 1 d . . . . .
B1 B 0.3088(11) 0.1963(9) 0.6465(8) 0.021(2) Uani 1 1 d . . . . .
C1 C 0.2580(11) 0.1338(8) 0.7656(8) 0.028(2) Uani 1 1 d . . . . .
C2 C 0.3740(11) 0.0560(9) 0.8188(8) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.5064(11) 0.0464(9) 0.7470(9) 0.033(2) Uani 1 1 d . . . . .
C4 C 0.4790(10) 0.1233(9) 0.6455(9) 0.034(2) Uani 1 1 d . . . . .
C5 C 0.1249(11) 0.1518(9) 0.8211(8) 0.032(2) Uani 1 1 d . . . . .
H8 H 0.044210 0.204907 0.784838 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1062(13) 0.0954(10) 0.9264(9) 0.041(3) Uani 1 1 d . . . . .
H7 H 0.014165 0.108683 0.962627 0.049 Uiso 1 1 calc R U . . .
C7 C 0.2235(16) 0.0192(11) 0.9785(10) 0.050(3) Uani 1 1 d . . . . .
H6 H 0.210706 -0.019240 1.051787 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3581(14) -0.0037(9) 0.9293(9) 0.042(3) Uani 1 1 d . . . . .
H9 H 0.437695 -0.056924 0.966792 0.050 Uiso 1 1 calc R U . . .
C9 C 0.6448(12) -0.0281(10) 0.7701(12) 0.045(3) Uani 1 1 d . . . . .
H13 H 0.662227 -0.080843 0.838337 0.054 Uiso 1 1 calc R U . . .
C10 C 0.7527(13) -0.0234(10) 0.6935(14) 0.056(4) Uani 1 1 d . . . . .
H12 H 0.846225 -0.074533 0.708207 0.068 Uiso 1 1 calc R U . . .
C11 C 0.7292(11) 0.0553(11) 0.5930(11) 0.044(3) Uani 1 1 d . . . . .
H10 H 0.806808 0.060723 0.541921 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5905(11) 0.1262(10) 0.5680(10) 0.038(2) Uani 1 1 d . . . . .
H11 H 0.573423 0.175770 0.498243 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2632(10) 0.3378(8) 0.6296(8) 0.0255(19) Uani 1 1 d . . . . .
C14 C 0.3578(11) 0.3942(9) 0.6262(8) 0.032(2) Uani 1 1 d . . . . .
H3 H 0.455460 0.348405 0.629779 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3155(13) 0.5141(10) 0.6177(8) 0.039(3) Uani 1 1 d . . . . .
H2 H 0.383570 0.549193 0.616531 0.047 Uiso 1 1 calc R U . . .
C16 C 0.1735(13) 0.5840(10) 0.6109(9) 0.041(3) Uani 1 1 d . . . . .
H1 H 0.143173 0.666695 0.605278 0.049 Uiso 1 1 calc R U . . .
C17 C 0.0779(12) 0.5298(10) 0.6126(9) 0.039(3) Uani 1 1 d . . . . .
H4 H -0.019480 0.575935 0.607535 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1220(11) 0.4086(9) 0.6215(8) 0.034(2) Uani 1 1 d . . . . .
H5 H 0.054212 0.373475 0.622018 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5651(10) 0.3062(8) 0.2168(7) 0.0216(18) Uani 1 1 d . . . . .
C20 C 0.6461(11) 0.1876(8) 0.2435(8) 0.029(2) Uani 1 1 d . . . . .
H19 H 0.600850 0.131989 0.276321 0.035 Uiso 1 1 calc R U . . .
C21 C 0.7921(11) 0.1488(9) 0.2233(9) 0.038(2) Uani 1 1 d . . . . .
H20 H 0.846615 0.067407 0.241562 0.045 Uiso 1 1 calc R U . . .
C22 C 0.8574(11) 0.2312(9) 0.1757(8) 0.033(2) Uani 1 1 d . . . . .
H21 H 0.957135 0.206091 0.159886 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7772(11) 0.3489(9) 0.1516(8) 0.030(2) Uani 1 1 d . . . . .
H23 H 0.822681 0.404955 0.121648 0.036 Uiso 1 1 calc R U . . .
C24 C 0.6328(11) 0.3869(9) 0.1700(8) 0.030(2) Uani 1 1 d . . . . .
H22 H 0.578937 0.468442 0.150745 0.035 Uiso 1 1 calc R U . . .
C25 C 0.3175(10) 0.3383(8) 0.1145(7) 0.0219(18) Uani 1 1 d . . . . .
C26 C 0.4141(11) 0.3141(9) 0.0256(8) 0.030(2) Uani 1 1 d . . . . .
H24 H 0.511301 0.299355 0.029356 0.036 Uiso 1 1 calc R U . . .
C27 C 0.3672(11) 0.3115(9) -0.0688(8) 0.032(2) Uani 1 1 d . . . . .
H25 H 0.433002 0.293680 -0.129386 0.038 Uiso 1 1 calc R U . . .
C28 C 0.2259(11) 0.3347(9) -0.0752(8) 0.034(2) Uani 1 1 d . . . . .
H28 H 0.193193 0.335024 -0.140388 0.040 Uiso 1 1 calc R U . . .
C29 C 0.1341(12) 0.3570(11) 0.0136(9) 0.040(3) Uani 1 1 d . . . . .
H26 H 0.037070 0.370732 0.010011 0.048 Uiso 1 1 calc R U . . .
C30 C 0.1769(11) 0.3604(11) 0.1083(8) 0.036(2) Uani 1 1 d . . . . .
H27 H 0.110224 0.377726 0.168566 0.043 Uiso 1 1 calc R U . . .
C31 C 0.3122(9) 0.5075(8) 0.2340(8) 0.0235(19) Uani 1 1 d . . . . .
C32 C 0.2891(10) 0.5890(9) 0.1374(8) 0.033(2) Uani 1 1 d . . . . .
H16 H 0.293943 0.563627 0.072565 0.040 Uiso 1 1 calc R U . . .
C33 C 0.2591(11) 0.7072(9) 0.1334(9) 0.036(2) Uani 1 1 d . . . . .
H15 H 0.248527 0.761974 0.065886 0.043 Uiso 1 1 calc R U . . .
C34 C 0.2444(11) 0.7454(9) 0.2294(10) 0.037(2) Uani 1 1 d . . . . .
H17 H 0.220622 0.826667 0.227912 0.044 Uiso 1 1 calc R U . . .
C35 C 0.2648(11) 0.6639(9) 0.3272(9) 0.032(2) Uani 1 1 d . . . . .
H14 H 0.256779 0.689134 0.392604 0.039 Uiso 1 1 calc R U . . .
C36 C 0.2967(11) 0.5456(9) 0.3293(8) 0.030(2) Uani 1 1 d . . . . .
H18 H 0.308064 0.490312 0.396557 0.036 Uiso 1 1 calc R U . . .
N1 N 0.2492(8) 0.1705(7) 0.5475(6) 0.0223(16) Uani 1 1 d . . . . .
N2 N 0.1433(9) 0.1427(7) 0.5668(6) 0.0277(18) Uani 1 1 d . . . . .
N3 N 0.0492(11) 0.1139(10) 0.5862(8) 0.045(2) Uani 1 1 d . . . . .
P1 P 0.3734(2) 0.3507(2) 0.23710(19) 0.0227(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N1 2.074(7) . ?
Au1 P1 2.219(2) . ?
B1 C13 1.621(14) . ?
B1 C1 1.621(14) . ?
B1 C4 1.636(13) . ?
B1 N1 1.647(12) . ?
C1 C2 1.377(14) . ?
C1 C5 1.390(15) . ?
C2 C8 1.435(15) . ?
C2 C3 1.484(16) . ?
C3 C9 1.405(15) . ?
C3 C4 1.407(15) . ?
C4 C12 1.383(16) . ?
C5 C6 1.371(15) . ?
C5 H8 0.9500 . ?
C6 C7 1.374(18) . ?
C6 H7 0.9500 . ?
C7 C8 1.370(18) . ?
C7 H6 0.9500 . ?
C8 H9 0.9500 . ?
C9 C10 1.35(2) . ?
C9 H13 0.9500 . ?
C10 C11 1.40(2) . ?
C10 H12 0.9500 . ?
C11 C12 1.404(15) . ?
C11 H10 0.9500 . ?
C12 H11 0.9500 . ?
C13 C14 1.387(14) . ?
C13 C18 1.389(14) . ?
C14 C15 1.379(15) . ?
C14 H3 0.9500 . ?
C15 C16 1.393(17) . ?
C15 H2 0.9500 . ?
C16 C17 1.381(17) . ?
C16 H1 0.9500 . ?
C17 C18 1.392(16) . ?
C17 H4 0.9500 . ?
C18 H5 0.9500 . ?
C19 C20 1.388(13) . ?
C19 C24 1.392(13) . ?
C19 P1 1.819(9) . ?
C20 C21 1.387(15) . ?
C20 H19 0.9500 . ?
C21 C22 1.393(15) . ?
C21 H20 0.9500 . ?
C22 C23 1.375(14) . ?
C22 H21 0.9500 . ?
C23 C24 1.370(14) . ?
C23 H23 0.9500 . ?
C24 H22 0.9500 . ?
C25 C30 1.373(14) . ?
C25 C26 1.390(13) . ?
C25 P1 1.823(9) . ?
C26 C27 1.388(14) . ?
C26 H24 0.9500 . ?
C27 C28 1.379(15) . ?
C27 H25 0.9500 . ?
C28 C29 1.361(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(15) . ?
C29 H26 0.9500 . ?
C30 H27 0.9500 . ?
C31 C32 1.379(14) . ?
C31 C36 1.385(14) . ?
C31 P1 1.816(9) . ?
C32 C33 1.385(15) . ?
C32 H16 0.9500 . ?
C33 C34 1.396(16) . ?
C33 H15 0.9500 . ?
C34 C35 1.389(15) . ?
C34 H17 0.9500 . ?
C35 C36 1.387(14) . ?
C35 H14 0.9500 . ?
C36 H18 0.9500 . ?
N1 N2 1.228(11) . ?
N2 N3 1.119(12) . ?

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
N1 Au1 P1 171.6(2) . . ?
C13 B1 C1 113.5(8) . . ?
C13 B1 C4 115.2(8) . . ?
C1 B1 C4 99.5(8) . . ?
C13 B1 N1 107.4(7) . . ?
C1 B1 N1 112.9(7) . . ?
C4 B1 N1 108.1(7) . . ?
C2 C1 C5 118.3(10) . . ?
C2 C1 B1 109.9(9) . . ?
C5 C1 B1 131.6(9) . . ?
C1 C2 C8 120.9(10) . . ?
C1 C2 C3 111.0(9) . . ?
C8 C2 C3 128.1(10) . . ?
C9 C3 C4 121.0(11) . . ?
C9 C3 C2 127.8(11) . . ?
C4 C3 C2 111.2(9) . . ?
C12 C4 C3 119.2(10) . . ?
C12 C4 B1 132.7(10) . . ?
C3 C4 B1 108.1(9) . . ?
C6 C5 C1 122.2(10) . . ?
C6 C5 H8 118.9 . . ?
C1 C5 H8 118.9 . . ?
C5 C6 C7 118.6(11) . . ?
C5 C6 H7 120.7 . . ?
C7 C6 H7 120.7 . . ?
C8 C7 C6 122.8(11) . . ?
C8 C7 H6 118.6 . . ?
C6 C7 H6 118.6 . . ?
C7 C8 C2 117.3(11) . . ?
C7 C8 H9 121.4 . . ?
C2 C8 H9 121.4 . . ?
C10 C9 C3 119.0(12) . . ?
C10 C9 H13 120.5 . . ?
C3 C9 H13 120.5 . . ?
C9 C10 C11 121.3(11) . . ?
C9 C10 H12 119.4 . . ?
C11 C10 H12 119.4 . . ?
C10 C11 C12 119.8(12) . . ?
C10 C11 H10 120.1 . . ?
C12 C11 H10 120.1 . . ?
C4 C12 C11 119.6(11) . . ?
C4 C12 H11 120.2 . . ?
C11 C12 H11 120.2 . . ?
C14 C13 C18 116.8(9) . . ?
C14 C13 B1 123.5(9) . . ?
C18 C13 B1 119.7(9) . . ?
C15 C14 C13 122.5(10) . . ?
C15 C14 H3 118.8 . . ?
C13 C14 H3 118.8 . . ?
C14 C15 C16 120.3(11) . . ?
C14 C15 H2 119.9 . . ?
C16 C15 H2 119.9 . . ?
C17 C16 C15 118.1(10) . . ?
C17 C16 H1 120.9 . . ?
C15 C16 H1 120.9 . . ?
C16 C17 C18 121.0(10) . . ?
C16 C17 H4 119.5 . . ?
C18 C17 H4 119.5 . . ?
C13 C18 C17 121.3(10) . . ?
C13 C18 H5 119.3 . . ?
C17 C18 H5 119.3 . . ?
C20 C19 C24 118.9(9) . . ?
C20 C19 P1 119.1(7) . . ?
C24 C19 P1 122.0(7) . . ?
C21 C20 C19 121.1(9) . . ?
C21 C20 H19 119.4 . . ?
C19 C20 H19 119.4 . . ?
C20 C21 C22 119.0(10) . . ?
C20 C21 H20 120.5 . . ?
C22 C21 H20 120.5 . . ?
C23 C22 C21 119.8(9) . . ?
C23 C22 H21 120.1 . . ?
C21 C22 H21 120.1 . . ?
C24 C23 C22 121.2(9) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C19 120.1(9) . . ?
C23 C24 H22 120.0 . . ?
C19 C24 H22 120.0 . . ?
C30 C25 C26 120.0(9) . . ?
C30 C25 P1 119.2(7) . . ?
C26 C25 P1 120.6(7) . . ?
C27 C26 C25 119.4(9) . . ?
C27 C26 H24 120.3 . . ?
C25 C26 H24 120.3 . . ?
C28 C27 C26 120.5(9) . . ?
C28 C27 H25 119.7 . . ?
C26 C27 H25 119.7 . . ?
C29 C28 C27 118.7(9) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C28 C29 C30 122.3(10) . . ?
C28 C29 H26 118.9 . . ?
C30 C29 H26 118.9 . . ?
C25 C30 C29 119.1(10) . . ?
C25 C30 H27 120.5 . . ?
C29 C30 H27 120.5 . . ?
C32 C31 C36 119.4(9) . . ?
C32 C31 P1 121.0(7) . . ?
C36 C31 P1 119.5(7) . . ?
C31 C32 C33 121.0(10) . . ?
C31 C32 H16 119.5 . . ?
C33 C32 H16 119.5 . . ?
C32 C33 C34 119.5(10) . . ?
C32 C33 H15 120.3 . . ?
C34 C33 H15 120.3 . . ?
C35 C34 C33 119.7(10) . . ?
C35 C34 H17 120.2 . . ?
C33 C34 H17 120.2 . . ?
C36 C35 C34 120.0(10) . . ?
C36 C35 H14 120.0 . . ?
C34 C35 H14 120.0 . . ?
C31 C36 C35 120.4(10) . . ?
C31 C36 H18 119.8 . . ?
C35 C36 H18 119.8 . . ?
N2 N1 B1 118.9(7) . . ?
N2 N1 Au1 120.6(6) . . ?
B1 N1 Au1 115.9(5) . . ?
N3 N2 N1 177.8(11) . . ?
C31 P1 C19 104.8(4) . . ?
C31 P1 C25 105.6(4) . . ?
C19 P1 C25 105.7(4) . . ?
C31 P1 Au1 112.4(3) . . ?
C19 P1 Au1 111.4(3) . . ?
C25 P1 Au1 116.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 B1 C1 C2 -117.9(9) . . . . ?
C4 B1 C1 C2 5.1(10) . . . . ?
N1 B1 C1 C2 119.5(9) . . . . ?
C13 B1 C1 C5 57.2(13) . . . . ?
C4 B1 C1 C5 -179.8(10) . . . . ?
N1 B1 C1 C5 -65.4(13) . . . . ?
C5 C1 C2 C8 -1.0(14) . . . . ?
B1 C1 C2 C8 174.9(8) . . . . ?
C5 C1 C2 C3 179.1(8) . . . . ?
B1 C1 C2 C3 -5.0(11) . . . . ?
C1 C2 C3 C9 -176.5(9) . . . . ?
C8 C2 C3 C9 3.6(17) . . . . ?
C1 C2 C3 C4 2.7(12) . . . . ?
C8 C2 C3 C4 -177.2(10) . . . . ?
C9 C3 C4 C12 -0.7(15) . . . . ?
C2 C3 C4 C12 -180.0(9) . . . . ?
C9 C3 C4 B1 -179.9(9) . . . . ?
C2 C3 C4 B1 0.8(11) . . . . ?
C13 B1 C4 C12 -60.7(14) . . . . ?
C1 B1 C4 C12 177.6(11) . . . . ?
N1 B1 C4 C12 59.5(14) . . . . ?
C13 B1 C4 C3 118.4(9) . . . . ?
C1 B1 C4 C3 -3.4(10) . . . . ?
N1 B1 C4 C3 -121.4(8) . . . . ?
C2 C1 C5 C6 0.5(15) . . . . ?
B1 C1 C5 C6 -174.3(10) . . . . ?
C1 C5 C6 C7 0.4(17) . . . . ?
C5 C6 C7 C8 -0.7(18) . . . . ?
C6 C7 C8 C2 0.2(16) . . . . ?
C1 C2 C8 C7 0.6(15) . . . . ?
C3 C2 C8 C7 -179.4(10) . . . . ?
C4 C3 C9 C10 1.2(15) . . . . ?
C2 C3 C9 C10 -179.7(10) . . . . ?
C3 C9 C10 C11 1.1(17) . . . . ?
C9 C10 C11 C12 -3.8(18) . . . . ?
C3 C4 C12 C11 -2.0(15) . . . . ?
B1 C4 C12 C11 177.0(10) . . . . ?
C10 C11 C12 C4 4.3(16) . . . . ?
C1 B1 C13 C14 107.1(11) . . . . ?
C4 B1 C13 C14 -6.8(13) . . . . ?
N1 B1 C13 C14 -127.3(9) . . . . ?
C1 B1 C13 C18 -70.6(11) . . . . ?
C4 B1 C13 C18 175.5(9) . . . . ?
N1 B1 C13 C18 55.0(11) . . . . ?
C18 C13 C14 C15 1.5(15) . . . . ?
B1 C13 C14 C15 -176.3(9) . . . . ?
C13 C14 C15 C16 -0.8(16) . . . . ?
C14 C15 C16 C17 -0.2(16) . . . . ?
C15 C16 C17 C18 0.4(16) . . . . ?
C14 C13 C18 C17 -1.3(15) . . . . ?
B1 C13 C18 C17 176.6(9) . . . . ?
C16 C17 C18 C13 0.3(17) . . . . ?
C24 C19 C20 C21 -0.8(15) . . . . ?
P1 C19 C20 C21 176.0(8) . . . . ?
C19 C20 C21 C22 0.3(16) . . . . ?
C20 C21 C22 C23 1.2(16) . . . . ?
C21 C22 C23 C24 -2.4(16) . . . . ?
C22 C23 C24 C19 1.9(15) . . . . ?
C20 C19 C24 C23 -0.4(14) . . . . ?
P1 C19 C24 C23 -177.0(7) . . . . ?
C30 C25 C26 C27 -0.5(15) . . . . ?
P1 C25 C26 C27 -176.5(8) . . . . ?
C25 C26 C27 C28 1.0(15) . . . . ?
C26 C27 C28 C29 -1.7(16) . . . . ?
C27 C28 C29 C30 1.8(18) . . . . ?
C26 C25 C30 C29 0.6(16) . . . . ?
P1 C25 C30 C29 176.6(9) . . . . ?
C28 C29 C30 C25 -1.3(18) . . . . ?
C36 C31 C32 C33 3.9(14) . . . . ?
P1 C31 C32 C33 -172.1(8) . . . . ?
C31 C32 C33 C34 -3.5(16) . . . . ?
C32 C33 C34 C35 2.1(16) . . . . ?
C33 C34 C35 C36 -1.3(15) . . . . ?
C32 C31 C36 C35 -3.0(14) . . . . ?
P1 C31 C36 C35 173.1(8) . . . . ?
C34 C35 C36 C31 1.7(15) . . . . ?
C13 B1 N1 N2 -103.4(9) . . . . ?
C1 B1 N1 N2 22.5(12) . . . . ?
C4 B1 N1 N2 131.7(9) . . . . ?
C13 B1 N1 Au1 52.6(8) . . . . ?
C1 B1 N1 Au1 178.6(6) . . . . ?
C4 B1 N1 Au1 -72.3(8) . . . . ?
C32 C31 P1 C19 86.6(8) . . . . ?
C36 C31 P1 C19 -89.4(8) . . . . ?
C32 C31 P1 C25 -24.7(9) . . . . ?
C36 C31 P1 C25 159.3(7) . . . . ?
C32 C31 P1 Au1 -152.1(7) . . . . ?
C36 C31 P1 Au1 31.9(8) . . . . ?
C20 C19 P1 C31 162.7(7) . . . . ?
C24 C19 P1 C31 -20.6(9) . . . . ?
C20 C19 P1 C25 -86.0(8) . . . . ?
C24 C19 P1 C25 90.6(8) . . . . ?
C20 C19 P1 Au1 40.8(8) . . . . ?
C24 C19 P1 Au1 -142.5(7) . . . . ?
C30 C25 P1 C31 -72.7(9) . . . . ?
C26 C25 P1 C31 103.3(8) . . . . ?
C30 C25 P1 C19 176.5(8) . . . . ?
C26 C25 P1 C19 -7.4(9) . . . . ?
C30 C25 P1 Au1 52.5(9) . . . . ?
C26 C25 P1 Au1 -131.5(7) . . . . ?

_refine_diff_density_max         2.395
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.271


_exptl_crystal_recrystallization_method 'Vapor Diffusion'
_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_3EDMAP
_database_code_depnum_ccdc_archive 'CCDC 2219221'
loop_
_audit_author_name
_audit_author_address
'John R. Tidwell'
;Baylor University
United States of America
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        3EDMAP
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H52 Au B N2 P'
_chemical_formula_weight         979.73

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 '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                   18.0377(5)
_cell_length_b                   18.2628(5)
_cell_length_c                   18.6944(5)
_cell_angle_alpha                90
_cell_angle_beta                 118.3750(10)
_cell_angle_gamma                90
_cell_volume                     5418.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9095
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.09

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             1980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    2.777
_shelx_estimated_absorpt_T_min   0.539
_shelx_estimated_absorpt_T_max   0.674
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_T_max  0.571
_exptl_absorpt_process_details   SADabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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            105235
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.436
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11062
_reflns_number_gt                10166
_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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²+2.9832P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'DIRECT METHODS'
_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         11062
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0469
_refine_ls_wR_factor_gt          0.0459
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 0.37474(2) 0.51124(2) 0.65893(2) 0.02398(3) Uani 1 1 d . . . . .
P1 P 0.42699(3) 0.50702(3) 0.79615(3) 0.02677(11) Uani 1 1 d . . . . .
N1 N 0.30570(9) 0.52698(8) 0.35622(9) 0.0204(3) Uani 1 1 d . . . . .
N2 N 0.40265(10) 0.35487(9) 0.27936(10) 0.0268(3) Uani 1 1 d . . . . .
C14 C 0.32634(11) 0.51198(10) 0.53434(11) 0.0221(4) Uani 1 1 d . . . . .
C29 C 0.32841(11) 0.43808(10) 0.50230(11) 0.0221(4) Uani 1 1 d . . . . .
C5 C 0.29695(11) 0.57321(10) 0.48804(11) 0.0218(4) Uani 1 1 d . . . . .
C1 C 0.32083(11) 0.66481(10) 0.39203(11) 0.0237(4) Uani 1 1 d . . . . .
C23 C 0.28582(11) 0.43039(10) 0.26254(11) 0.0249(4) Uani 1 1 d . . . . .
H23 H 0.2480 0.4041 0.2153 0.030 Uiso 1 1 calc R U . . .
C3 C 0.31255(11) 0.71058(11) 0.51419(11) 0.0270(4) Uani 1 1 d . . . . .
C2 C 0.33987(11) 0.71984(10) 0.45137(12) 0.0263(4) Uani 1 1 d . . . . .
C22 C 0.37235(11) 0.41191(10) 0.30264(11) 0.0227(4) Uani 1 1 d . . . . .
C6 C 0.34377(12) 0.67791(11) 0.33150(12) 0.0288(4) Uani 1 1 d . . . . .
H6 H 0.3317 0.6415 0.2912 0.035 Uiso 1 1 calc R U . . .
C28 C 0.40183(12) 0.39526(11) 0.53872(12) 0.0270(4) Uani 1 1 d . . . . .
H29 H 0.4504 0.4143 0.5841 0.032 Uiso 1 1 calc R U . . .
C32 C 0.26083(13) 0.33553(11) 0.41121(12) 0.0328(5) Uani 1 1 d . . . . .
H32 H 0.2115 0.3149 0.3680 0.039 Uiso 1 1 calc R U . . .
C24 C 0.25620(12) 0.48562(10) 0.29103(11) 0.0241(4) Uani 1 1 d . . . . .
H24 H 0.1974 0.4955 0.2635 0.029 Uiso 1 1 calc R U . . .
C4 C 0.28877(11) 0.64089(11) 0.52889(11) 0.0249(4) Uani 1 1 d . . . . .
C20 C 0.38964(12) 0.51192(10) 0.39331(12) 0.0247(4) Uani 1 1 d . . . . .
H20 H 0.4262 0.5414 0.4382 0.030 Uiso 1 1 calc R U . . .
C31 C 0.33488(14) 0.29513(11) 0.44582(13) 0.0333(5) Uani 1 1 d . . . . .
C15 C 0.17026(11) 0.59988(10) 0.33686(11) 0.0221(4) Uani 1 1 d . . . . .
C47 C 0.48768(13) 0.58630(12) 0.85213(12) 0.0305(4) Uani 1 1 d . . . . .
C25 C 0.48943(12) 0.33050(11) 0.33020(13) 0.0317(4) Uani 1 1 d . . . . .
H25A H 0.5283 0.3698 0.3343 0.048 Uiso 1 1 calc R U . . .
H25B H 0.5004 0.2871 0.3057 0.048 Uiso 1 1 calc R U . . .
H25C H 0.4978 0.3182 0.3846 0.048 Uiso 1 1 calc R U . . .
C19 C 0.13525(12) 0.62482(10) 0.25636(11) 0.0255(4) Uani 1 1 d . . . . .
H19 H 0.1719 0.6361 0.2345 0.031 Uiso 1 1 calc R U . . .
C21 C 0.42409(11) 0.45703(11) 0.36963(11) 0.0246(4) Uani 1 1 d . . . . .
H21 H 0.4832 0.4489 0.3982 0.030 Uiso 1 1 calc R U . . .
C40 C 0.49521(13) 0.42906(12) 0.84426(12) 0.0321(5) Uani 1 1 d . . . . .
C52 C 0.45259(15) 0.65494(13) 0.82597(14) 0.0396(5) Uani 1 1 d . . . . .
H52 H 0.3993 0.6593 0.7788 0.048 Uiso 1 1 calc R U . . .
C7 C 0.38351(13) 0.74198(12) 0.32780(14) 0.0357(5) Uani 1 1 d . . . . .
H7 H 0.3971 0.7494 0.2851 0.043 Uiso 1 1 calc R U . . .
C10 C 0.30913(13) 0.77037(12) 0.55971(13) 0.0354(5) Uani 1 1 d . . . . .
H10 H 0.3272 0.8170 0.5516 0.042 Uiso 1 1 calc R U . . .
C9 C 0.38192(13) 0.78351(11) 0.44828(14) 0.0343(5) Uani 1 1 d . . . . .
H9 H 0.3963 0.8198 0.4892 0.041 Uiso 1 1 calc R U . . .
C30 C 0.40534(13) 0.32599(11) 0.51018(13) 0.0321(4) Uani 1 1 d . . . . .
H30 H 0.4567 0.2993 0.5350 0.039 Uiso 1 1 calc R U . . .
C33 C 0.25748(12) 0.40565(11) 0.43860(11) 0.0275(4) Uani 1 1 d . . . . .
H33 H 0.2059 0.4321 0.4135 0.033 Uiso 1 1 calc R U . . .
C8 C 0.40287(13) 0.79453(12) 0.38677(15) 0.0380(5) Uani 1 1 d . . . . .
H8 H 0.4306 0.8383 0.3853 0.046 Uiso 1 1 calc R U . . .
C48 C 0.56601(14) 0.58014(14) 0.92044(13) 0.0384(5) Uani 1 1 d . . . . .
H48 H 0.5906 0.5332 0.9383 0.046 Uiso 1 1 calc R U . . .
C11 C 0.28026(14) 0.76349(13) 0.61599(13) 0.0408(6) Uani 1 1 d . . . . .
H11 H 0.2807 0.8045 0.6475 0.049 Uiso 1 1 calc R U . . .
C27 C 0.11334(12) 0.58471(12) 0.36536(12) 0.0303(4) Uani 1 1 d . . . . .
H15 H 0.1342 0.5672 0.4194 0.036 Uiso 1 1 calc R U . . .
C13 C 0.25455(12) 0.63646(12) 0.58247(12) 0.0312(4) Uani 1 1 d . . . . .
H13 H 0.2334 0.5908 0.5891 0.037 Uiso 1 1 calc R U . . .
C26 C 0.34688(13) 0.31175(11) 0.20842(13) 0.0323(5) Uani 1 1 d . . . . .
H26A H 0.3035 0.2884 0.2181 0.048 Uiso 1 1 calc R U . . .
H26B H 0.3796 0.2740 0.1986 0.048 Uiso 1 1 calc R U . . .
H26C H 0.3200 0.3438 0.1608 0.048 Uiso 1 1 calc R U . . .
C17 C -0.00529(13) 0.61868(13) 0.23814(14) 0.0382(5) Uani 1 1 d . . . . .
H17 H -0.0643 0.6251 0.2051 0.046 Uiso 1 1 calc R U . . .
B1 B 0.27203(13) 0.59011(11) 0.39402(12) 0.0213(4) Uani 1 1 d . . . . .
C39 C 0.48989(16) 0.38618(13) 0.90288(13) 0.0411(5) Uani 1 1 d . . . . .
H39 H 0.4484 0.3967 0.9190 0.049 Uiso 1 1 calc R U . . .
C18 C 0.04923(12) 0.63358(11) 0.20758(12) 0.0311(4) Uani 1 1 d . . . . .
H18 H 0.0278 0.6499 0.1531 0.037 Uiso 1 1 calc R U . . .
C12 C 0.25071(14) 0.69646(14) 0.62593(13) 0.0391(5) Uani 1 1 d . . . . .
H12 H 0.2280 0.6916 0.6623 0.047 Uiso 1 1 calc R U . . .
C50 C 0.57325(18) 0.71019(16) 0.93666(16) 0.0547(7) Uani 1 1 d . . . . .
H50 H 0.6027 0.7526 0.9656 0.066 Uiso 1 1 calc R U . . .
C41 C 0.34307(13) 0.50224(11) 0.82343(12) 0.0297(4) Uani 1 1 d . . . . .
C51 C 0.49449(18) 0.71735(14) 0.86800(16) 0.0511(6) Uani 1 1 d . . . . .
H51 H 0.4699 0.7643 0.8503 0.061 Uiso 1 1 calc R U . . .
C42 C 0.34846(14) 0.53457(14) 0.89251(13) 0.0390(5) Uani 1 1 d . . . . .
H42 H 0.3986 0.5593 0.9290 0.047 Uiso 1 1 calc R U . . .
C16 C 0.02684(13) 0.59427(14) 0.31731(14) 0.0410(5) Uani 1 1 d . . . . .
H16 H -0.0102 0.5840 0.3390 0.049 Uiso 1 1 calc R U . . .
C35 C 0.55601(15) 0.41189(15) 0.82085(14) 0.0450(6) Uani 1 1 d . . . . .
H35 H 0.5596 0.4401 0.7799 0.054 Uiso 1 1 calc R U . . .
C34 C 0.33884(18) 0.21968(13) 0.41461(17) 0.0522(7) Uani 1 1 d . . . . .
H34A H 0.3244 0.1829 0.4441 0.078 Uiso 1 1 calc R U . . .
H34B H 0.3960 0.2105 0.4230 0.078 Uiso 1 1 calc R U . . .
H34C H 0.2988 0.2167 0.3565 0.078 Uiso 1 1 calc R U . . .
C36 C 0.61104(17) 0.35431(17) 0.85669(16) 0.0565(7) Uani 1 1 d . . . . .
H36 H 0.6525 0.3435 0.8406 0.068 Uiso 1 1 calc R U . . .
C49 C 0.60841(16) 0.64224(16) 0.96262(15) 0.0501(7) Uani 1 1 d . . . . .
H49 H 0.6619 0.6378 1.0096 0.060 Uiso 1 1 calc R U . . .
C46 C 0.26964(16) 0.46627(17) 0.77069(15) 0.0525(7) Uani 1 1 d . . . . .
H46 H 0.2648 0.4444 0.7226 0.063 Uiso 1 1 calc R U . . .
C54 C 0.12147(18) 0.50515(14) 0.06951(16) 0.0478(6) Uani 1 1 d . . . . .
H01A H 0.1262 0.4624 0.1040 0.057 Uiso 1 1 calc R U . . .
H01B H 0.1226 0.5498 0.1001 0.057 Uiso 1 1 calc R U . . .
C38 C 0.54480(19) 0.32804(15) 0.93804(16) 0.0549(7) Uani 1 1 d . . . . .
H38 H 0.5404 0.2987 0.9778 0.066 Uiso 1 1 calc R U . . .
C43 C 0.28126(15) 0.53128(16) 0.90917(15) 0.0468(6) Uani 1 1 d . . . . .
H43 H 0.2855 0.5538 0.9567 0.056 Uiso 1 1 calc R U . . .
C53 C 0.1970(2) 0.50624(16) 0.05509(19) 0.0582(7) Uani 1 1 d . . . . .
H01C H 0.1988 0.4607 0.0283 0.087 Uiso 1 1 calc R U . . .
H01D H 0.2485 0.5107 0.1073 0.087 Uiso 1 1 calc R U . . .
H01E H 0.1926 0.5480 0.0204 0.087 Uiso 1 1 calc R U . . .
C37 C 0.60604(19) 0.31251(16) 0.91566(16) 0.0573(7) Uani 1 1 d . . . . .
H37 H 0.6444 0.2733 0.9408 0.069 Uiso 1 1 calc R U . . .
C45 C 0.20343(17) 0.4623(2) 0.78821(17) 0.0676(9) Uani 1 1 d . . . . .
H45 H 0.1537 0.4365 0.7526 0.081 Uiso 1 1 calc R U . . .
C44 C 0.20890(17) 0.49542(16) 0.85680(17) 0.0531(7) Uani 1 1 d . . . . .
H44 H 0.1626 0.4934 0.8677 0.064 Uiso 1 1 calc R U . . .
C55 C 0.03813(17) 0.50151(14) -0.00672(16) 0.0473(6) Uani 1 1 d . . . . .
H01F H 0.0378 0.4576 -0.0379 0.057 Uiso 1 1 calc R U . . .
H01G H 0.0330 0.5449 -0.0405 0.057 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 C14 2.0626(19) . ?
Au1 P1 2.2753(5) . ?
P1 C41 1.815(2) . ?
P1 C40 1.816(2) . ?
P1 C47 1.817(2) . ?
N1 C24 1.349(2) . ?
N1 C20 1.360(2) . ?
N1 B1 1.614(2) . ?
N2 C22 1.341(2) . ?
N2 C26 1.457(2) . ?
N2 C25 1.462(2) . ?
C14 C5 1.358(3) . ?
C14 C29 1.484(3) . ?
C29 C33 1.399(3) . ?
C29 C28 1.404(3) . ?
C5 C4 1.497(3) . ?
C5 B1 1.624(3) . ?
C1 C6 1.398(3) . ?
C1 C2 1.413(3) . ?
C1 B1 1.634(3) . ?
C23 C24 1.363(3) . ?
C23 C22 1.414(3) . ?
C3 C10 1.404(3) . ?
C3 C4 1.411(3) . ?
C3 C2 1.484(3) . ?
C2 C9 1.404(3) . ?
C22 C21 1.417(3) . ?
C6 C7 1.391(3) . ?
C28 C30 1.386(3) . ?
C32 C31 1.388(3) . ?
C32 C33 1.391(3) . ?
C4 C13 1.406(3) . ?
C20 C21 1.360(3) . ?
C31 C30 1.388(3) . ?
C31 C34 1.511(3) . ?
C15 C27 1.391(3) . ?
C15 C19 1.403(3) . ?
C15 B1 1.637(3) . ?
C47 C52 1.385(3) . ?
C47 C48 1.387(3) . ?
C19 C18 1.386(3) . ?
C40 C39 1.387(3) . ?
C40 C35 1.396(3) . ?
C52 C51 1.387(3) . ?
C7 C8 1.376(3) . ?
C10 C11 1.384(3) . ?
C9 C8 1.385(3) . ?
C48 C49 1.386(3) . ?
C11 C12 1.383(4) . ?
C27 C16 1.393(3) . ?
C13 C12 1.385(3) . ?
C17 C18 1.379(3) . ?
C17 C16 1.382(3) . ?
C39 C38 1.386(3) . ?
C50 C49 1.373(4) . ?
C50 C51 1.396(4) . ?
C41 C42 1.381(3) . ?
C41 C46 1.384(3) . ?
C42 C43 1.389(3) . ?
C35 C36 1.381(4) . ?
C36 C37 1.379(4) . ?
C46 C45 1.382(4) . ?
C54 C55 1.503(4) . ?
C54 C53 1.509(4) . ?
C38 C37 1.384(4) . ?
C43 C44 1.370(4) . ?
C45 C44 1.378(4) . ?
C55 C55 1.512(6) 3_565 ?

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
C14 Au1 P1 178.37(5) . . ?
C41 P1 C40 106.41(10) . . ?
C41 P1 C47 103.37(10) . . ?
C40 P1 C47 104.98(10) . . ?
C41 P1 Au1 111.38(7) . . ?
C40 P1 Au1 113.89(7) . . ?
C47 P1 Au1 115.83(7) . . ?
C24 N1 C20 116.48(16) . . ?
C24 N1 B1 124.77(15) . . ?
C20 N1 B1 118.72(15) . . ?
C22 N2 C26 120.23(16) . . ?
C22 N2 C25 120.06(16) . . ?
C26 N2 C25 119.34(16) . . ?
C5 C14 C29 124.65(17) . . ?
C5 C14 Au1 123.55(14) . . ?
C29 C14 Au1 111.80(12) . . ?
C33 C29 C28 116.56(18) . . ?
C33 C29 C14 122.70(17) . . ?
C28 C29 C14 120.63(16) . . ?
C14 C5 C4 117.26(16) . . ?
C14 C5 B1 132.06(17) . . ?
C4 C5 B1 110.59(15) . . ?
C6 C1 C2 117.31(18) . . ?
C6 C1 B1 122.09(17) . . ?
C2 C1 B1 120.58(17) . . ?
C24 C23 C22 120.56(17) . . ?
C10 C3 C4 118.6(2) . . ?
C10 C3 C2 121.21(19) . . ?
C4 C3 C2 120.21(17) . . ?
C9 C2 C1 119.42(19) . . ?
C9 C2 C3 121.07(18) . . ?
C1 C2 C3 119.48(17) . . ?
N2 C22 C23 122.05(17) . . ?
N2 C22 C21 122.66(17) . . ?
C23 C22 C21 115.28(17) . . ?
C7 C6 C1 122.8(2) . . ?
C30 C28 C29 121.78(18) . . ?
C31 C32 C33 121.22(19) . . ?
N1 C24 C23 123.62(17) . . ?
C13 C4 C3 117.87(18) . . ?
C13 C4 C5 119.92(18) . . ?
C3 C4 C5 122.19(17) . . ?
C21 C20 N1 123.59(17) . . ?
C32 C31 C30 118.04(19) . . ?
C32 C31 C34 121.1(2) . . ?
C30 C31 C34 120.9(2) . . ?
C27 C15 C19 115.96(17) . . ?
C27 C15 B1 122.08(16) . . ?
C19 C15 B1 121.95(16) . . ?
C52 C47 C48 119.6(2) . . ?
C52 C47 P1 117.96(16) . . ?
C48 C47 P1 122.46(18) . . ?
C18 C19 C15 122.41(19) . . ?
C20 C21 C22 120.38(17) . . ?
C39 C40 C35 118.7(2) . . ?
C39 C40 P1 123.29(17) . . ?
C35 C40 P1 117.98(17) . . ?
C47 C52 C51 120.6(2) . . ?
C8 C7 C6 119.2(2) . . ?
C11 C10 C3 122.1(2) . . ?
C8 C9 C2 121.4(2) . . ?
C28 C30 C31 120.91(19) . . ?
C32 C33 C29 121.39(19) . . ?
C7 C8 C9 119.9(2) . . ?
C49 C48 C47 120.2(2) . . ?
C12 C11 C10 119.4(2) . . ?
C15 C27 C16 122.17(19) . . ?
C12 C13 C4 122.2(2) . . ?
C18 C17 C16 119.25(19) . . ?
N1 B1 C5 111.72(15) . . ?
N1 B1 C1 105.52(15) . . ?
C5 B1 C1 107.96(15) . . ?
N1 B1 C15 109.31(14) . . ?
C5 B1 C15 112.03(15) . . ?
C1 B1 C15 110.08(15) . . ?
C38 C39 C40 120.3(2) . . ?
C17 C18 C19 120.05(19) . . ?
C11 C12 C13 119.4(2) . . ?
C49 C50 C51 120.4(2) . . ?
C42 C41 C46 119.2(2) . . ?
C42 C41 P1 123.02(16) . . ?
C46 C41 P1 117.79(17) . . ?
C52 C51 C50 119.1(3) . . ?
C41 C42 C43 120.7(2) . . ?
C17 C16 C27 120.2(2) . . ?
C36 C35 C40 120.6(2) . . ?
C37 C36 C35 120.3(3) . . ?
C50 C49 C48 120.1(2) . . ?
C45 C46 C41 119.9(2) . . ?
C55 C54 C53 114.3(2) . . ?
C37 C38 C39 120.4(2) . . ?
C44 C43 C42 119.8(2) . . ?
C36 C37 C38 119.5(2) . . ?
C44 C45 C46 120.6(2) . . ?
C43 C44 C45 119.8(2) . . ?
C54 C55 C55 115.0(3) . 3_565 ?

_refine_diff_density_max         0.389
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.054

_shelxl_version_number           2013-4


# SQUEEZE RESULTS (Version =  30118)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.151 0.332 0.349 1333 348 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
'DISORDER ABOUT TWO HEXANE MOLECULES IN SPACE WOULD NOT REFINE, THE BEHAVING REMAINING HEXANE MOLECULE WAS MODELING TO DISPLAY IDENTITY AND SHOW THERE IS NO INTERACTION WITH MAIN MOLECULE OF INTEREST'

#===END  
_exptl_crystal_recrystallization_method 'Vapor Diffusion'
_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_3ZDMAP
_database_code_depnum_ccdc_archive 'CCDC 2219220'
loop_
_audit_author_name
_audit_author_address
'John R. Tidwell'
;Baylor University
United States of America
;
_audit_update_record             
;
2022-11-11 deposited with the CCDC.	2022-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        3ZDMAP
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H47 Au B Cl2 N2 P'
_chemical_formula_weight         1021.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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                   12.804(2)
_cell_length_b                   14.327(2)
_cell_length_c                   14.901(3)
_cell_angle_alpha                82.115(7)
_cell_angle_beta                 82.921(7)
_cell_angle_gamma                76.566(7)
_cell_volume                     2621.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8923
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      28.87

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    2.971
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_process_details   SADabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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            62983
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.950
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11112
_reflns_number_gt                9784
_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-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+7.1697P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'DIRECT METHODS'
_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         11112
_refine_ls_number_parameters     548
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1071
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT990_CDM553_JT2          
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note  
RESPONSE: 'AS THE CRYSTAL WAS GROWN FROM DICHLOROMETHANE VAPOR DIFFUSION TO TOLUENE; TWO DISODERED MOLEUCLES OF DICHLOROMETHANE AND TWO DISORDERED TOLUENE WOULD NOT RESOLVE. THE REAMINING DISORDERD DICHLOROMETHANE MOLECULE WAS MODELED TO DISPLAY IDENTITY.' 
;
# end Validation Reply Form  
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
C95 C 0.8660(11) 0.0516(9) 0.1837(9) 0.114(4) Uani 0.473(6) 1 d . . P A 1
H95A H 0.9241 0.0299 0.2249 0.137 Uiso 0.473(6) 1 calc R U P A 1
H95B H 0.8037 0.0237 0.2106 0.137 Uiso 0.473(6) 1 calc R U P A 1
Cl1 Cl 0.9111(4) 0.0133(3) 0.0777(3) 0.1691(19) Uani 0.473(6) 1 d . . P A 1
Cl2 Cl 0.8268(10) 0.1802(7) 0.1703(7) 0.159(2) Uani 0.473(6) 1 d . . P A 1
C95A C 0.8660(11) 0.0516(9) 0.1837(9) 0.114(4) Uani 0.527(6) 1 d . . P A 2
H95C H 0.8777 -0.0044 0.2311 0.137 Uiso 0.527(6) 1 calc R U P A 2
H95D H 0.7876 0.0803 0.1862 0.137 Uiso 0.527(6) 1 calc R U P A 2
Cl1A Cl 0.9111(4) 0.0133(3) 0.0777(3) 0.1691(19) Uani 0.527(6) 1 d . . P A 2
Cl2A Cl 0.9353(9) 0.1375(6) 0.2051(6) 0.159(2) Uani 0.527(6) 1 d . . P A 2
Au1 Au 0.37708(2) 0.34875(2) 0.69413(2) 0.02255(7) Uani 1 1 d . . . . .
B1 B 0.3129(4) 0.1560(4) 0.6055(4) 0.0242(12) Uani 1 1 d . . . . .
C1 C 0.2665(4) 0.1232(3) 0.5200(4) 0.0282(11) Uani 1 1 d . . . . .
C2 C 0.1569(4) 0.1199(4) 0.5271(4) 0.0321(12) Uani 1 1 d . . . . .
C3 C 0.0887(4) 0.1451(4) 0.6112(4) 0.0344(13) Uani 1 1 d . . . . .
C4 C 0.1168(4) 0.2079(4) 0.6661(4) 0.0313(12) Uani 1 1 d . . . . .
C5 C 0.2200(4) 0.2414(4) 0.6454(4) 0.0262(11) Uani 1 1 d . . . . .
C6 C 0.3288(4) 0.0980(4) 0.4394(4) 0.0314(12) Uani 1 1 d . . . . .
H6 H 0.4036 0.0979 0.4334 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2846(5) 0.0731(4) 0.3677(4) 0.0366(13) Uani 1 1 d . . . . .
H7 H 0.3288 0.0576 0.3134 0.044 Uiso 1 1 calc R U . . .
C8 C 0.1772(5) 0.0710(4) 0.3753(5) 0.0428(15) Uani 1 1 d . . . . .
H8 H 0.1470 0.0536 0.3266 0.051 Uiso 1 1 calc R U . . .
C9 C 0.1136(5) 0.0943(4) 0.4540(5) 0.0416(15) Uani 1 1 d . . . . .
H9 H 0.0392 0.0930 0.4590 0.050 Uiso 1 1 calc R U . . .
C10 C -0.0019(5) 0.1058(4) 0.6404(5) 0.0480(17) Uani 1 1 d . . . . .
H10 H -0.0212 0.0644 0.6037 0.058 Uiso 1 1 calc R U . . .
C11 C -0.0636(5) 0.1254(5) 0.7209(6) 0.0524(18) Uani 1 1 d . . . . .
H11 H -0.1243 0.0974 0.7397 0.063 Uiso 1 1 calc R U . . .
C12 C -0.0363(5) 0.1863(4) 0.7742(5) 0.0455(16) Uani 1 1 d . . . . .
H12 H -0.0787 0.2009 0.8295 0.055 Uiso 1 1 calc R U . . .
C13 C 0.0529(4) 0.2259(4) 0.7466(4) 0.0379(14) Uani 1 1 d . . . . .
H13 H 0.0711 0.2670 0.7844 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2317(4) 0.3280(4) 0.6665(4) 0.0268(11) Uani 1 1 d . . . . .
C15 C 0.3497(4) 0.0669(3) 0.6838(4) 0.0272(11) Uani 1 1 d . . . . .
C16 C 0.3521(5) 0.0835(4) 0.7733(4) 0.0397(14) Uani 1 1 d . . . . .
H16 H 0.3285 0.1478 0.7886 0.048 Uiso 1 1 calc R U . . .
C17 C 0.3875(6) 0.0108(5) 0.8410(5) 0.0536(18) Uani 1 1 d . . . . .
H17 H 0.3889 0.0253 0.9011 0.064 Uiso 1 1 calc R U . . .
C18 C 0.4209(6) -0.0837(4) 0.8201(5) 0.0485(16) Uani 1 1 d . . . . .
H18 H 0.4462 -0.1344 0.8657 0.058 Uiso 1 1 calc R U . . .
C19 C 0.4172(5) -0.1035(4) 0.7338(5) 0.0432(15) Uani 1 1 d . . . . .
H19 H 0.4389 -0.1683 0.7198 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3819(4) -0.0298(4) 0.6660(4) 0.0329(12) Uani 1 1 d . . . . .
H20 H 0.3795 -0.0454 0.6064 0.039 Uiso 1 1 calc R U . . .
N1 N 0.4213(3) 0.1931(3) 0.5610(3) 0.0240(9) Uani 1 1 d . . . . .
C22 C 0.4135(4) 0.2676(3) 0.4938(4) 0.0250(10) Uani 1 1 d . . . . .
H22 H 0.3437 0.3045 0.4822 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5000(4) 0.2923(4) 0.4422(4) 0.0284(11) Uani 1 1 d . . . . .
H23 H 0.4894 0.3457 0.3963 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6055(4) 0.2395(4) 0.4559(4) 0.0272(11) Uani 1 1 d . . . . .
C25 C 0.6129(4) 0.1652(4) 0.5296(4) 0.0284(11) Uani 1 1 d . . . . .
H25 H 0.6817 0.1297 0.5457 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5220(4) 0.1443(3) 0.5775(4) 0.0249(10) Uani 1 1 d . . . . .
H26 H 0.5298 0.0926 0.6251 0.030 Uiso 1 1 calc R U . . .
C27 C 0.6826(5) 0.3309(5) 0.3249(5) 0.0470(16) Uani 1 1 d . . . . .
H27A H 0.6388 0.3151 0.2822 0.071 Uiso 1 1 calc R U . . .
H27B H 0.7543 0.3341 0.2945 0.071 Uiso 1 1 calc R U . . .
H27C H 0.6476 0.3936 0.3460 0.071 Uiso 1 1 calc R U . . .
C28 C 0.7995(5) 0.1944(5) 0.4168(5) 0.0506(17) Uani 1 1 d . . . . .
H28A H 0.8125 0.1896 0.4809 0.076 Uiso 1 1 calc R U . . .
H28B H 0.8554 0.2219 0.3785 0.076 Uiso 1 1 calc R U . . .
H28C H 0.8017 0.1299 0.4005 0.076 Uiso 1 1 calc R U . . .
C29 C 0.1375(4) 0.4114(4) 0.6779(4) 0.0285(11) Uani 1 1 d . . . . .
C30 C 0.0516(4) 0.4307(4) 0.6242(4) 0.0348(13) Uani 1 1 d . . . . .
H30 H 0.0508 0.3874 0.5815 0.042 Uiso 1 1 calc R U . . .
C31 C -0.0323(5) 0.5107(4) 0.6308(5) 0.0439(15) Uani 1 1 d . . . . .
H31 H -0.0901 0.5198 0.5940 0.053 Uiso 1 1 calc R U . . .
C32 C -0.0341(5) 0.5782(4) 0.6903(5) 0.0449(16) Uani 1 1 d . . . . .
C33 C 0.0508(5) 0.5612(4) 0.7433(5) 0.0460(16) Uani 1 1 d . . . . .
H33 H 0.0520 0.6056 0.7847 0.055 Uiso 1 1 calc R U . . .
C34 C 0.1349(5) 0.4799(4) 0.7372(4) 0.0374(13) Uani 1 1 d . . . . .
H34 H 0.1923 0.4707 0.7745 0.045 Uiso 1 1 calc R U . . .
C35 C -0.1264(6) 0.6666(5) 0.6963(6) 0.066(2) Uani 1 1 d . . . . .
H35A H -0.1270 0.6938 0.7533 0.099 Uiso 1 1 calc R U . . .
H35B H -0.1950 0.6478 0.6949 0.099 Uiso 1 1 calc R U . . .
H35C H -0.1167 0.7151 0.6447 0.099 Uiso 1 1 calc R U . . .
C36 C 0.5162(4) 0.4735(4) 0.8022(4) 0.0289(11) Uani 1 1 d . . . . .
C37 C 0.4263(5) 0.4943(4) 0.8638(4) 0.0370(13) Uani 1 1 d . . . . .
H37 H 0.3761 0.4537 0.8730 0.044 Uiso 1 1 calc R U . . .
C38 C 0.4082(6) 0.5729(5) 0.9122(4) 0.0462(15) Uani 1 1 d . . . . .
H38 H 0.3458 0.5866 0.9539 0.055 Uiso 1 1 calc R U . . .
C39 C 0.4826(6) 0.6323(5) 0.8994(5) 0.0492(16) Uani 1 1 d . . . . .
H39 H 0.4715 0.6858 0.9333 0.059 Uiso 1 1 calc R U . . .
C40 C 0.5714(6) 0.6134(5) 0.8379(5) 0.0500(17) Uani 1 1 d . . . . .
H40 H 0.6213 0.6543 0.8287 0.060 Uiso 1 1 calc R U . . .
C41 C 0.5887(5) 0.5342(4) 0.7886(4) 0.0373(13) Uani 1 1 d . . . . .
H41 H 0.6501 0.5217 0.7456 0.045 Uiso 1 1 calc R U . . .
C42 C 0.6393(4) 0.3814(3) 0.6511(3) 0.0230(10) Uani 1 1 d . . . . .
C43 C 0.6114(5) 0.4477(4) 0.5759(4) 0.0337(12) Uani 1 1 d . . . . .
H43 H 0.5389 0.4825 0.5728 0.040 Uiso 1 1 calc R U . . .
C44 C 0.6896(5) 0.4631(4) 0.5050(4) 0.0403(14) Uani 1 1 d . . . . .
H44 H 0.6710 0.5096 0.4543 0.048 Uiso 1 1 calc R U . . .
C45 C 0.7938(5) 0.4108(5) 0.5089(4) 0.0428(15) Uani 1 1 d . . . . .
H45 H 0.8475 0.4214 0.4610 0.051 Uiso 1 1 calc R U . . .
C46 C 0.8211(5) 0.3425(5) 0.5826(5) 0.0451(15) Uani 1 1 d . . . . .
H46 H 0.8928 0.3053 0.5841 0.054 Uiso 1 1 calc R U . . .
C47 C 0.7450(4) 0.3283(4) 0.6534(4) 0.0362(13) Uani 1 1 d . . . . .
H47 H 0.7645 0.2822 0.7041 0.043 Uiso 1 1 calc R U . . .
C48 C 0.5961(4) 0.2660(4) 0.8193(4) 0.0272(11) Uani 1 1 d . . . . .
C49 C 0.6601(4) 0.2769(4) 0.8845(4) 0.0359(13) Uani 1 1 d . . . . .
H49 H 0.6694 0.3392 0.8918 0.043 Uiso 1 1 calc R U . . .
C50 C 0.7100(5) 0.1967(5) 0.9388(4) 0.0472(16) Uani 1 1 d . . . . .
H50 H 0.7532 0.2039 0.9838 0.057 Uiso 1 1 calc R U . . .
C51 C 0.6969(6) 0.1060(5) 0.9275(5) 0.0512(17) Uani 1 1 d . . . . .
H51 H 0.7322 0.0510 0.9643 0.061 Uiso 1 1 calc R U . . .
C52 C 0.6339(7) 0.0945(5) 0.8641(5) 0.0564(19) Uani 1 1 d . . . . .
H52 H 0.6248 0.0320 0.8572 0.068 Uiso 1 1 calc R U . . .
C53 C 0.5829(6) 0.1751(4) 0.8096(5) 0.0456(15) Uani 1 1 d . . . . .
H53 H 0.5387 0.1674 0.7656 0.055 Uiso 1 1 calc R U . . .
N2 N 0.6934(4) 0.2568(3) 0.4025(3) 0.0358(11) Uani 1 1 d . . . . .
P1 P 0.53390(10) 0.36749(9) 0.74145(9) 0.0253(3) 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
C95 Cl1 1.731(13) . ?
C95 Cl2 1.784(16) . ?
Au1 C14 2.050(5) . ?
Au1 P1 2.2917(13) . ?
B1 C5 1.618(7) . ?
B1 C15 1.631(8) . ?
B1 N1 1.634(7) . ?
B1 C1 1.636(8) . ?
C1 C6 1.400(8) . ?
C1 C2 1.405(7) . ?
C2 C9 1.409(8) . ?
C2 C3 1.473(8) . ?
C3 C10 1.402(8) . ?
C3 C4 1.425(8) . ?
C4 C13 1.386(8) . ?
C4 C5 1.491(7) . ?
C5 C14 1.365(7) . ?
C6 C7 1.392(8) . ?
C7 C8 1.372(9) . ?
C8 C9 1.377(10) . ?
C10 C11 1.378(10) . ?
C11 C12 1.383(10) . ?
C12 C13 1.385(8) . ?
C14 C29 1.499(7) . ?
C15 C16 1.393(8) . ?
C15 C20 1.403(7) . ?
C16 C17 1.383(9) . ?
C17 C18 1.388(9) . ?
C18 C19 1.363(9) . ?
C19 C20 1.392(8) . ?
N1 C26 1.351(6) . ?
N1 C22 1.354(6) . ?
C22 C23 1.357(7) . ?
C23 C24 1.410(7) . ?
C24 N2 1.347(7) . ?
C24 C25 1.417(7) . ?
C25 C26 1.361(7) . ?
C27 N2 1.455(8) . ?
C28 N2 1.465(7) . ?
C29 C30 1.394(8) . ?
C29 C34 1.399(8) . ?
C30 C31 1.382(8) . ?
C31 C32 1.394(9) . ?
C32 C33 1.378(10) . ?
C32 C35 1.522(8) . ?
C33 C34 1.396(8) . ?
C36 C37 1.382(8) . ?
C36 C41 1.393(7) . ?
C36 P1 1.829(5) . ?
C37 C38 1.379(8) . ?
C38 C39 1.398(10) . ?
C39 C40 1.369(10) . ?
C40 C41 1.395(8) . ?
C42 C43 1.391(7) . ?
C42 C47 1.391(7) . ?
C42 P1 1.811(5) . ?
C43 C44 1.395(8) . ?
C44 C45 1.374(9) . ?
C45 C46 1.388(9) . ?
C46 C47 1.372(8) . ?
C48 C53 1.381(8) . ?
C48 C49 1.392(8) . ?
C48 P1 1.823(5) . ?
C49 C50 1.384(8) . ?
C50 C51 1.382(10) . ?
C51 C52 1.365(10) . ?
C52 C53 1.393(9) . ?

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
Cl1 C95 Cl2 108.4(8) . . ?
C14 Au1 P1 173.72(15) . . ?
C5 B1 C15 112.0(4) . . ?
C5 B1 N1 112.6(4) . . ?
C15 B1 N1 107.2(4) . . ?
C5 B1 C1 107.0(4) . . ?
C15 B1 C1 113.2(4) . . ?
N1 B1 C1 104.6(4) . . ?
C6 C1 C2 117.3(5) . . ?
C6 C1 B1 124.3(5) . . ?
C2 C1 B1 118.4(5) . . ?
C1 C2 C9 120.0(6) . . ?
C1 C2 C3 118.9(5) . . ?
C9 C2 C3 121.1(5) . . ?
C10 C3 C4 118.9(6) . . ?
C10 C3 C2 121.2(5) . . ?
C4 C3 C2 119.9(5) . . ?
C13 C4 C3 117.7(5) . . ?
C13 C4 C5 120.3(5) . . ?
C3 C4 C5 121.4(5) . . ?
C14 C5 C4 123.0(5) . . ?
C14 C5 B1 127.5(4) . . ?
C4 C5 B1 109.2(4) . . ?
C7 C6 C1 122.0(5) . . ?
C8 C7 C6 120.2(6) . . ?
C7 C8 C9 119.5(6) . . ?
C8 C9 C2 121.1(5) . . ?
C11 C10 C3 121.8(6) . . ?
C10 C11 C12 119.3(6) . . ?
C11 C12 C13 119.9(6) . . ?
C12 C13 C4 122.5(6) . . ?
C5 C14 C29 122.0(4) . . ?
C5 C14 Au1 122.1(4) . . ?
C29 C14 Au1 115.7(4) . . ?
C16 C15 C20 115.9(5) . . ?
C16 C15 B1 121.0(5) . . ?
C20 C15 B1 123.1(5) . . ?
C17 C16 C15 123.0(6) . . ?
C16 C17 C18 119.3(6) . . ?
C19 C18 C17 119.6(6) . . ?
C18 C19 C20 120.8(6) . . ?
C19 C20 C15 121.4(6) . . ?
C26 N1 C22 116.4(4) . . ?
C26 N1 B1 123.2(4) . . ?
C22 N1 B1 119.6(4) . . ?
N1 C22 C23 123.6(4) . . ?
C22 C23 C24 120.7(5) . . ?
N2 C24 C23 123.1(5) . . ?
N2 C24 C25 121.8(5) . . ?
C23 C24 C25 115.1(5) . . ?
C26 C25 C24 120.4(5) . . ?
N1 C26 C25 123.6(5) . . ?
C30 C29 C34 115.6(5) . . ?
C30 C29 C14 122.1(5) . . ?
C34 C29 C14 122.1(5) . . ?
C31 C30 C29 122.3(6) . . ?
C30 C31 C32 121.6(6) . . ?
C33 C32 C31 117.1(6) . . ?
C33 C32 C35 121.8(7) . . ?
C31 C32 C35 121.1(7) . . ?
C32 C33 C34 121.3(6) . . ?
C33 C34 C29 122.2(6) . . ?
C37 C36 C41 118.8(5) . . ?
C37 C36 P1 118.3(4) . . ?
C41 C36 P1 122.9(4) . . ?
C38 C37 C36 121.3(6) . . ?
C37 C38 C39 119.4(6) . . ?
C40 C39 C38 120.0(6) . . ?
C39 C40 C41 120.2(6) . . ?
C36 C41 C40 120.2(6) . . ?
C43 C42 C47 119.4(5) . . ?
C43 C42 P1 117.5(4) . . ?
C47 C42 P1 123.1(4) . . ?
C42 C43 C44 120.2(5) . . ?
C45 C44 C43 119.6(6) . . ?
C44 C45 C46 120.3(6) . . ?
C47 C46 C45 120.4(6) . . ?
C46 C47 C42 120.1(5) . . ?
C53 C48 C49 119.6(5) . . ?
C53 C48 P1 118.3(4) . . ?
C49 C48 P1 122.1(4) . . ?
C50 C49 C48 119.7(6) . . ?
C51 C50 C49 120.0(6) . . ?
C52 C51 C50 120.8(6) . . ?
C51 C52 C53 119.6(6) . . ?
C48 C53 C52 120.4(6) . . ?
C24 N2 C27 120.5(5) . . ?
C24 N2 C28 119.9(5) . . ?
C27 N2 C28 119.3(5) . . ?
C42 P1 C48 104.7(2) . . ?
C42 P1 C36 104.4(2) . . ?
C48 P1 C36 105.0(2) . . ?
C42 P1 Au1 114.85(16) . . ?
C48 P1 Au1 113.36(17) . . ?
C36 P1 Au1 113.49(17) . . ?

_refine_diff_density_max         1.819
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.136

_shelxl_version_number           2013-4


