# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_leung646s
_database_code_depnum_ccdc_archive 'CCDC 1403563'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_absolute_configuration ad
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H41 Cl3 N3 O5 P Pd'
_chemical_formula_weight         851.45

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   8.4252(2)
_cell_length_b                   17.7922(4)
_cell_length_c                   24.7267(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3706.60(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      32.58

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7385
_exptl_absorpt_correction_T_max  0.8425
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27070
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         32.85
_reflns_number_total             12372
_reflns_number_gt                11257
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0525P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.019(19)
_refine_ls_number_reflns         12372
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.008881(15) 0.499654(8) 0.823977(5) 0.01052(4) Uani 1 1 d . . .
C1 C 0.9442(3) 0.58954(11) 0.86743(8) 0.0128(4) Uani 1 1 d . . .
C2 C 0.7891(3) 0.60867(12) 0.88541(9) 0.0160(4) Uani 1 1 d . . .
H2 H 0.7027 0.5763 0.8772 0.019 Uiso 1 1 calc R . .
C3 C 0.7626(3) 0.67303(12) 0.91433(9) 0.0182(4) Uani 1 1 d . . .
H3 H 0.6581 0.6846 0.9261 0.022 Uiso 1 1 calc R . .
C4 C 0.8891(3) 0.72267(12) 0.92693(9) 0.0167(4) Uani 1 1 d . . .
C5 C 0.8637(3) 0.78970(13) 0.95705(10) 0.0238(5) Uani 1 1 d . . .
H5 H 0.7609 0.8004 0.9708 0.029 Uiso 1 1 calc R . .
C6 C 0.9852(4) 0.83900(13) 0.96647(9) 0.0267(5) Uani 1 1 d . . .
H6 H 0.9662 0.8837 0.9864 0.032 Uiso 1 1 calc R . .
C7 C 1.1377(3) 0.82361(14) 0.94669(10) 0.0247(5) Uani 1 1 d . . .
H7 H 1.2216 0.8581 0.9534 0.030 Uiso 1 1 calc R . .
C8 C 1.1670(3) 0.75924(13) 0.91779(10) 0.0206(5) Uani 1 1 d . . .
H8 H 1.2711 0.7495 0.9048 0.025 Uiso 1 1 calc R . .
C9 C 1.0438(3) 0.70722(12) 0.90706(9) 0.0156(4) Uani 1 1 d . . .
C10 C 1.0670(3) 0.63956(12) 0.87661(9) 0.0136(4) Uani 1 1 d . . .
C11 C 1.2283(3) 0.61769(12) 0.85544(10) 0.0167(4) Uani 1 1 d . . .
H11 H 1.2900 0.6641 0.8465 0.020 Uiso 1 1 calc R . .
C12 C 1.3159(3) 0.57329(14) 0.89809(11) 0.0242(5) Uani 1 1 d . . .
H12A H 1.3202 0.6024 0.9317 0.036 Uiso 1 1 calc R . .
H12B H 1.4240 0.5628 0.8856 0.036 Uiso 1 1 calc R . .
H12C H 1.2603 0.5258 0.9047 0.036 Uiso 1 1 calc R . .
C13 C 1.3469(3) 0.53485(13) 0.78613(11) 0.0220(5) Uani 1 1 d . . .
H13A H 1.3307 0.5137 0.7500 0.033 Uiso 1 1 calc R . .
H13B H 1.3733 0.4944 0.8115 0.033 Uiso 1 1 calc R . .
H13C H 1.4341 0.5713 0.7850 0.033 Uiso 1 1 calc R . .
C14 C 1.1507(3) 0.62546(13) 0.76034(10) 0.0209(5) Uani 1 1 d . . .
H14A H 1.2364 0.6615 0.7534 0.031 Uiso 1 1 calc R . .
H14B H 1.0549 0.6526 0.7714 0.031 Uiso 1 1 calc R . .
H14C H 1.1288 0.5968 0.7273 0.031 Uiso 1 1 calc R . .
C15 C 1.0618(3) 0.41927(13) 0.71744(9) 0.0172(4) Uani 1 1 d . . .
H15 H 1.0302 0.4668 0.7037 0.021 Uiso 1 1 calc R . .
C16 C 1.0876(3) 0.36130(14) 0.68151(9) 0.0210(5) Uani 1 1 d . . .
H16 H 1.0753 0.3689 0.6437 0.025 Uiso 1 1 calc R . .
C17 C 1.1320(3) 0.29162(14) 0.70178(10) 0.0206(5) Uani 1 1 d . . .
H17 H 1.1503 0.2506 0.6780 0.025 Uiso 1 1 calc R . .
C18 C 1.1494(3) 0.28261(13) 0.75708(9) 0.0165(4) Uani 1 1 d . . .
H18 H 1.1801 0.2353 0.7716 0.020 Uiso 1 1 calc R . .
C19 C 1.1218(2) 0.34304(12) 0.79110(9) 0.0128(4) Uani 1 1 d . . .
C20 C 1.1278(2) 0.33585(12) 0.85161(8) 0.0129(4) Uani 1 1 d . . .
H20A H 1.1817 0.3804 0.8671 0.015 Uiso 1 1 calc R . .
H20B H 1.1901 0.2907 0.8615 0.015 Uiso 1 1 calc R . .
C21 C 0.9596(2) 0.32943(11) 0.87543(9) 0.0123(4) Uani 1 1 d . . .
H21 H 0.9091 0.2821 0.8621 0.015 Uiso 1 1 calc R . .
C22 C 0.9689(2) 0.32726(11) 0.93701(8) 0.0131(4) Uani 1 1 d . . .
C23 C 0.7672(3) 0.22477(13) 0.93725(10) 0.0198(4) Uani 1 1 d . . .
H23A H 0.6775 0.2495 0.9193 0.030 Uiso 1 1 calc R . .
H23B H 0.7273 0.1897 0.9646 0.030 Uiso 1 1 calc R . .
H23C H 0.8297 0.1971 0.9104 0.030 Uiso 1 1 calc R . .
C24 C 0.8456(3) 0.29071(13) 1.02170(9) 0.0202(4) Uani 1 1 d . . .
H24A H 0.9010 0.3361 1.0338 0.030 Uiso 1 1 calc R . .
H24B H 0.8891 0.2469 1.0406 0.030 Uiso 1 1 calc R . .
H24C H 0.7322 0.2953 1.0298 0.030 Uiso 1 1 calc R . .
C25 C 0.7003(3) 0.42754(11) 0.91087(9) 0.0127(4) Uani 1 1 d . . .
C26 C 0.5440(3) 0.40107(12) 0.91137(9) 0.0155(4) Uani 1 1 d . . .
H26 H 0.5017 0.3767 0.8804 0.019 Uiso 1 1 calc R . .
C27 C 0.4505(3) 0.41033(13) 0.95723(10) 0.0205(4) Uani 1 1 d . . .
H27 H 0.3445 0.3922 0.9575 0.025 Uiso 1 1 calc R . .
C28 C 0.5115(3) 0.44599(12) 1.00261(9) 0.0203(4) Uani 1 1 d . . .
H28 H 0.4478 0.4513 1.0341 0.024 Uiso 1 1 calc R . .
C29 C 0.6657(3) 0.47391(13) 1.00209(9) 0.0185(4) Uani 1 1 d . . .
H29 H 0.7070 0.4987 1.0331 0.022 Uiso 1 1 calc R . .
C30 C 0.7590(3) 0.46554(12) 0.95631(9) 0.0154(4) Uani 1 1 d . . .
H30 H 0.8634 0.4857 0.9557 0.018 Uiso 1 1 calc R . .
C31 C 0.7116(3) 0.37801(12) 0.79882(9) 0.0145(4) Uani 1 1 d . . .
C32 C 0.6419(3) 0.30620(12) 0.79788(10) 0.0179(4) Uani 1 1 d . . .
H32 H 0.6573 0.2729 0.8275 0.021 Uiso 1 1 calc R . .
C33 C 0.5512(3) 0.28365(14) 0.75420(11) 0.0227(5) Uani 1 1 d . . .
H33 H 0.5025 0.2355 0.7542 0.027 Uiso 1 1 calc R . .
C34 C 0.5312(3) 0.33184(16) 0.71016(10) 0.0267(5) Uani 1 1 d . . .
H34 H 0.4715 0.3158 0.6797 0.032 Uiso 1 1 calc R . .
C35 C 0.5981(3) 0.40288(17) 0.71071(10) 0.0256(5) Uani 1 1 d . . .
H35 H 0.5834 0.4357 0.6808 0.031 Uiso 1 1 calc R . .
C36 C 0.6872(3) 0.42636(13) 0.75515(9) 0.0187(4) Uani 1 1 d . . .
H36 H 0.7314 0.4755 0.7557 0.022 Uiso 1 1 calc R . .
C37 C 0.5629(4) 1.02163(16) 0.93026(12) 0.0314(6) Uani 1 1 d . . .
H37A H 0.5846 1.0570 0.9602 0.038 Uiso 1 1 calc R . .
H37B H 0.4601 1.0358 0.9138 0.038 Uiso 1 1 calc R . .
Cl1 Cl 0.71274(9) 0.39303(3) 0.15951(2) 0.02767(13) Uani 1 1 d . . .
Cl2 Cl 0.54938(12) 0.92956(5) 0.95626(6) 0.0630(3) Uani 1 1 d . . .
Cl3 Cl 0.71466(10) 1.02948(6) 0.88120(3) 0.0487(2) Uani 1 1 d . . .
N1 N 1.1995(2) 0.57302(10) 0.80418(8) 0.0142(3) Uani 1 1 d . . .
N2 N 1.0797(2) 0.41104(10) 0.77153(7) 0.0133(3) Uani 1 1 d . . .
N3 N 0.8674(2) 0.28150(10) 0.96324(7) 0.0157(3) Uani 1 1 d . . .
O1 O 0.5700(3) 0.35403(13) 0.14393(10) 0.0419(5) Uani 1 1 d . . .
O2 O 0.7147(3) 0.46646(11) 0.13551(9) 0.0425(6) Uani 1 1 d . . .
O3 O 0.7168(3) 0.40029(12) 0.21750(8) 0.0386(5) Uani 1 1 d . . .
O4 O 0.8487(3) 0.35065(14) 0.14231(10) 0.0458(6) Uani 1 1 d . . .
O5 O 1.06130(19) 0.36994(9) 0.96026(6) 0.0166(3) Uani 1 1 d . . .
P1 P 0.83381(6) 0.41266(3) 0.85423(2) 0.01089(9) 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
Pd1 C1 2.002(2) . ?
Pd1 N1 2.1267(18) . ?
Pd1 N2 2.1270(18) . ?
Pd1 P1 2.2651(5) . ?
C1 C10 1.383(3) . ?
C1 C2 1.422(3) . ?
C2 C3 1.368(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(3) . ?
C3 H3 0.9500 . ?
C4 C9 1.419(3) . ?
C4 C5 1.422(3) . ?
C5 C6 1.368(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.372(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.433(3) . ?
C10 C11 1.508(3) . ?
C11 C12 1.510(3) . ?
C11 N1 1.515(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.484(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N1 1.488(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N2 1.354(3) . ?
C15 C16 1.379(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 N2 1.350(3) . ?
C19 C20 1.502(3) . ?
C20 C21 1.539(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.525(3) . ?
C21 P1 1.895(2) . ?
C21 H21 1.0000 . ?
C22 O5 1.230(3) . ?
C22 N3 1.347(3) . ?
C23 N3 1.464(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N3 1.466(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.398(3) . ?
C25 C30 1.401(3) . ?
C25 P1 1.816(2) . ?
C26 C27 1.390(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.396(3) . ?
C31 C32 1.406(3) . ?
C31 P1 1.821(2) . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 Cl2 1.763(3) . ?
C37 Cl3 1.768(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
Cl1 O2 1.435(2) . ?
Cl1 O4 1.436(3) . ?
Cl1 O3 1.440(2) . ?
Cl1 O1 1.441(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 N1 80.73(8) . . ?
C1 Pd1 N2 174.65(7) . . ?
N1 Pd1 N2 95.90(7) . . ?
C1 Pd1 P1 101.03(6) . . ?
N1 Pd1 P1 170.81(5) . . ?
N2 Pd1 P1 82.97(5) . . ?
C10 C1 C2 118.81(19) . . ?
C10 C1 Pd1 113.48(15) . . ?
C2 C1 Pd1 127.54(16) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C9 119.5(2) . . ?
C3 C4 C5 121.6(2) . . ?
C9 C4 C5 118.8(2) . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.1(2) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.8(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 118.8(2) . . ?
C8 C9 C10 123.2(2) . . ?
C4 C9 C10 118.0(2) . . ?
C1 C10 C9 121.7(2) . . ?
C1 C10 C11 116.82(19) . . ?
C9 C10 C11 121.5(2) . . ?
C10 C11 C12 109.4(2) . . ?
C10 C11 N1 106.34(17) . . ?
C12 C11 N1 112.82(18) . . ?
C10 C11 H11 109.4 . . ?
C12 C11 H11 109.4 . . ?
N1 C11 H11 109.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 122.5(2) . . ?
N2 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 118.6(2) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C18 C17 C16 119.2(2) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 119.5(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
N2 C19 C18 121.5(2) . . ?
N2 C19 C20 116.24(18) . . ?
C18 C19 C20 122.2(2) . . ?
C19 C20 C21 110.88(17) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C20 109.69(17) . . ?
C22 C21 P1 108.95(14) . . ?
C20 C21 P1 110.56(14) . . ?
C22 C21 H21 109.2 . . ?
C20 C21 H21 109.2 . . ?
P1 C21 H21 109.2 . . ?
O5 C22 N3 123.3(2) . . ?
O5 C22 C21 118.91(18) . . ?
N3 C22 C21 117.62(18) . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 119.2(2) . . ?
C26 C25 P1 122.75(17) . . ?
C30 C25 P1 118.03(16) . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.1(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.9(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C25 120.4(2) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C36 C31 C32 119.0(2) . . ?
C36 C31 P1 117.18(17) . . ?
C32 C31 P1 123.78(17) . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.8(2) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.3(2) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
Cl2 C37 Cl3 111.73(16) . . ?
Cl2 C37 H37A 109.3 . . ?
Cl3 C37 H37A 109.3 . . ?
Cl2 C37 H37B 109.3 . . ?
Cl3 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
O2 Cl1 O4 110.26(15) . . ?
O2 Cl1 O3 109.26(13) . . ?
O4 Cl1 O3 108.84(16) . . ?
O2 Cl1 O1 109.73(15) . . ?
O4 Cl1 O1 109.50(14) . . ?
O3 Cl1 O1 109.23(14) . . ?
C13 N1 C14 107.39(18) . . ?
C13 N1 C11 110.94(18) . . ?
C14 N1 C11 108.94(17) . . ?
C13 N1 Pd1 114.86(14) . . ?
C14 N1 Pd1 110.12(14) . . ?
C11 N1 Pd1 104.50(13) . . ?
C19 N2 C15 118.71(19) . . ?
C19 N2 Pd1 121.27(14) . . ?
C15 N2 Pd1 119.39(15) . . ?
C22 N3 C23 124.84(19) . . ?
C22 N3 C24 119.12(19) . . ?
C23 N3 C24 115.93(18) . . ?
C25 P1 C31 106.23(10) . . ?
C25 P1 C21 104.31(9) . . ?
C31 P1 C21 105.05(10) . . ?
C25 P1 Pd1 123.95(7) . . ?
C31 P1 Pd1 110.54(7) . . ?
C21 P1 Pd1 105.13(7) . . ?

_diffrn_measured_fraction_theta_max 0.921
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.853
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.215
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1403564'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-09-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H22 Cl4 N O2 P Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         611.58
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   8.7889(10)
_cell_length_b                   10.1423(13)
_cell_length_c                   26.660(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2376.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9352
_cell_measurement_theta_min      2.4400
_cell_measurement_theta_max      31.2500
_cell_measurement_temperature    153.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224

_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      153.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            20515
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         31.25
_diffrn_reflns_theta_full        31.25
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       38

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             7702
_reflns_number_gt                7215
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0814
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.136
_refine_ls_number_reflns         7702
_refine_ls_number_parameters     300
_refine_ls_number_restraints     33
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0388P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.769
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Apex2'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker Apex2'
_computing_publication_material  'Bruker Apex2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 0.019198(18) 0.250182(19) 0.096228(6) 0.01107(5) Uani d . 1.0 . .
C C1 0.2199(3) 0.3872(3) 0.02292(9) 0.0167(5) Uani d . 1.0 . .
H H1 0.1249 0.4133 0.0091 0.02 Uiso calc R 1.0 . .
C C2 0.3515(3) 0.4319(3) 0.00095(9) 0.0186(5) Uani d . 1.0 . .
H H2 0.3473 0.4882 -0.0275 0.022 Uiso calc R 1.0 . .
C C3 0.4896(3) 0.3940(3) 0.02069(10) 0.0200(5) Uani d . 1.0 . .
H H3 0.582 0.4255 0.0066 0.024 Uiso calc R 1.0 . .
C C4 0.4912(3) 0.3096(3) 0.06118(9) 0.0173(5) Uani d . 1.0 . .
H H4 0.5853 0.2808 0.0749 0.021 Uiso calc R 1.0 . .
C C5 0.3565(3) 0.2670(2) 0.08173(9) 0.0137(5) Uani d . 1.0 . .
C C6 0.3574(3) 0.1713(2) 0.12499(8) 0.0138(4) Uani d . 1.0 . .
H H6 0.4245 0.0962 0.1149 0.017 Uiso calc R 1.0 . .
C C7 0.4255(3) 0.2299(3) 0.17295(10) 0.0190(5) Uani d . 1.0 . .
H H7A 0.4376 0.1586 0.198 0.023 Uiso calc R 1.0 . .
H H7B 0.528 0.2648 0.1652 0.023 Uiso calc R 1.0 . .
C C8 0.3319(3) 0.3379(3) 0.19561(9) 0.0193(5) Uani d . 1.0 . .
C C9 0.3041(5) 0.4698(4) 0.26720(12) 0.0394(9) Uani d . 1.0 . .
H H9A 0.3108 0.5536 0.249 0.059 Uiso calc R 1.0 . .
H H9B 0.3469 0.4806 0.3009 0.059 Uiso calc R 1.0 . .
H H9C 0.1972 0.4431 0.2698 0.059 Uiso calc R 1.0 . .
C C10 0.1436(3) 0.0612(3) 0.19740(9) 0.0160(5) Uani d . 1.0 . .
C C11 0.0624(3) 0.1407(3) 0.22993(10) 0.0218(5) Uani d . 1.0 . .
H H11 0.012 0.217 0.2176 0.026 Uiso calc R 1.0 . .
C C12 0.0544(4) 0.1093(4) 0.28029(11) 0.0321(7) Uani d . 1.0 . .
H H12 -0.003 0.1632 0.3024 0.039 Uiso calc R 1.0 . .
C C13 0.1294(4) 0.0001(4) 0.29850(11) 0.0358(8) Uani d . 1.0 . .
H H13 0.1235 -0.0209 0.3332 0.043 Uiso calc R 1.0 . .
C C14 0.2123(4) -0.0785(3) 0.26691(11) 0.0317(7) Uani d . 1.0 . .
H H14 0.2645 -0.1532 0.2798 0.038 Uiso calc R 1.0 . .
C C15 0.2203(3) -0.0493(3) 0.21620(11) 0.0235(6) Uani d . 1.0 . .
H H15 0.2776 -0.104 0.1943 0.028 Uiso calc R 1.0 . .
C C16 0.1595(3) -0.0504(2) 0.09865(9) 0.0149(4) Uani d . 1.0 . .
C C17 0.2521(3) -0.0717(3) 0.05695(10) 0.0189(5) Uani d . 1.0 . .
H H17 0.3267 -0.0083 0.048 0.023 Uiso calc R 1.0 . .
C C18 0.2353(3) -0.1848(3) 0.02874(11) 0.0245(6) Uani d . 1.0 . .
H H18 0.2986 -0.1996 0.0004 0.029 Uiso calc R 1.0 . .
C C19 0.1261(4) -0.2764(3) 0.04186(12) 0.0281(7) Uani d . 1.0 . .
H H19 0.1147 -0.3542 0.0224 0.034 Uiso calc R 1.0 . .
C C20 0.0336(3) -0.2561(3) 0.08292(11) 0.0265(5) Uani d . 1.0 . .
H H20 -0.041 -0.3199 0.0917 0.032 Uiso calc R 1.0 . .
C C21 0.0496(3) -0.1427(3) 0.11137(10) 0.0211(5) Uani d . 1.0 . .
H H21 -0.0145 -0.1281 0.1395 0.025 Uiso calc R 1.0 . .
C C22 0.5618(17) 0.6802(9) 0.0943(3) 0.034(2) Uani d PDU 0.61(2) A 1
H H22A 0.5144 0.6722 0.0608 0.041 Uiso calc PR 0.61(2) A 1
H H22B 0.6477 0.6171 0.0956 0.041 Uiso calc PR 0.61(2) A 1
Cl Cl2 0.4300(8) 0.6346(3) 0.1386(3) 0.0593(15) Uani d PDU 0.61(2) A 1
C C22A 0.570(4) 0.6798(17) 0.1025(8) 0.071(6) Uani d PDU 0.39(2) A 2
H H22C 0.4961 0.6665 0.075 0.085 Uiso calc PR 0.39(2) A 2
H H22D 0.6571 0.6196 0.0965 0.085 Uiso calc PR 0.39(2) A 2
Cl Cl2A 0.487(2) 0.6388(6) 0.1574(6) 0.089(3) Uani d PDU 0.39(2) A 2
Cl Cl1 0.63465(11) 0.83937(10) 0.10050(4) 0.0446(2) Uani d D 1.0 . .
Cl Cl3 -0.12865(7) 0.41835(6) 0.05744(2) 0.01841(12) Uani d . 1.0 . .
Cl Cl4 -0.19143(7) 0.15736(7) 0.13248(2) 0.01892(12) Uani d . 1.0 . .
N N1 0.2209(2) 0.3074(2) 0.06339(8) 0.0127(4) Uani d . 1.0 . .
O O1 0.2235(2) 0.3889(2) 0.17734(8) 0.0266(5) Uani d . 1.0 . .
O O2 0.3885(3) 0.3699(2) 0.24047(8) 0.0319(5) Uani d . 1.0 . .
P P1 0.16392(7) 0.10337(6) 0.13243(2) 0.01186(11) Uani d . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 N1 . 2.060(2) ?
Pd1 P1 . 2.1832(7) ?
Pd1 Cl4 . 2.2907(7) ?
Pd1 Cl3 . 2.3806(7) ?
C1 N1 . 1.348(3) ?
C1 C2 . 1.373(4) ?
C1 H1 . 0.95 ?
C2 C3 . 1.378(4) ?
C2 H2 . 0.95 ?
C3 C4 . 1.378(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.374(3) ?
C4 H4 . 0.95 ?
C5 N1 . 1.352(3) ?
C5 C6 . 1.508(3) ?
C6 C7 . 1.532(3) ?
C6 P1 . 1.845(3) ?
C6 H6 . 1.0 ?
C7 C8 . 1.498(4) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 O1 . 1.188(3) ?
C8 O2 . 1.335(3) ?
C9 O2 . 1.444(4) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.383(4) ?
C10 C15 . 1.400(4) ?
C10 P1 . 1.793(2) ?
C11 C12 . 1.382(4) ?
C11 H11 . 0.95 ?
C12 C13 . 1.377(5) ?
C12 H12 . 0.95 ?
C13 C14 . 1.369(5) ?
C13 H13 . 0.95 ?
C14 C15 . 1.386(4) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 C21 . 1.387(4) ?
C16 C17 . 1.394(4) ?
C16 P1 . 1.801(3) ?
C17 C18 . 1.379(4) ?
C17 H17 . 0.95 ?
C18 C19 . 1.380(4) ?
C18 H18 . 0.95 ?
C19 C20 . 1.379(4) ?
C19 H19 . 0.95 ?
C20 C21 . 1.386(4) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 Cl2 . 1.719(8) ?
C22 Cl1 . 1.744(7) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C22A Cl2A . 1.687(13) ?
C22A Cl1 . 1.715(13) ?
C22A H22C . 0.99 ?
C22A H22D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Pd1 P1 . . 83.04(6) ?
N1 Pd1 Cl4 . . 172.01(6) ?
P1 Pd1 Cl4 . . 90.23(2) ?
N1 Pd1 Cl3 . . 94.76(6) ?
P1 Pd1 Cl3 . . 177.08(2) ?
Cl4 Pd1 Cl3 . . 92.10(2) ?
N1 C1 C2 . . 122.3(2) ?
N1 C1 H1 . . 118.9 ?
C2 C1 H1 . . 118.9 ?
C1 C2 C3 . . 119.1(2) ?
C1 C2 H2 . . 120.4 ?
C3 C2 H2 . . 120.4 ?
C2 C3 C4 . . 118.8(2) ?
C2 C3 H3 . . 120.6 ?
C4 C3 H3 . . 120.6 ?
C5 C4 C3 . . 119.9(2) ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
N1 C5 C4 . . 121.3(2) ?
N1 C5 C6 . . 118.5(2) ?
C4 C5 C6 . . 120.2(2) ?
C5 C6 C7 . . 113.0(2) ?
C5 C6 P1 . . 108.54(16) ?
C7 C6 P1 . . 114.54(17) ?
C5 C6 H6 . . 106.8 ?
C7 C6 H6 . . 106.8 ?
P1 C6 H6 . . 106.8 ?
C8 C7 C6 . . 113.9(2) ?
C8 C7 H7A . . 108.8 ?
C6 C7 H7A . . 108.8 ?
C8 C7 H7B . . 108.8 ?
C6 C7 H7B . . 108.8 ?
H7A C7 H7B . . 107.7 ?
O1 C8 O2 . . 124.1(3) ?
O1 C8 C7 . . 126.4(2) ?
O2 C8 C7 . . 109.6(2) ?
O2 C9 H9A . . 109.5 ?
O2 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
O2 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C15 . . 119.4(2) ?
C11 C10 P1 . . 121.2(2) ?
C15 C10 P1 . . 119.2(2) ?
C12 C11 C10 . . 120.1(3) ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C13 C12 C11 . . 120.3(3) ?
C13 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
C14 C13 C12 . . 120.4(3) ?
C14 C13 H13 . . 119.8 ?
C12 C13 H13 . . 119.8 ?
C13 C14 C15 . . 120.2(3) ?
C13 C14 H14 . . 119.9 ?
C15 C14 H14 . . 119.9 ?
C14 C15 C10 . . 119.7(3) ?
C14 C15 H15 . . 120.1 ?
C10 C15 H15 . . 120.1 ?
C21 C16 C17 . . 119.8(2) ?
C21 C16 P1 . . 118.5(2) ?
C17 C16 P1 . . 121.34(19) ?
C18 C17 C16 . . 120.1(3) ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C17 C18 C19 . . 119.7(3) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
C20 C19 C18 . . 120.7(3) ?
C20 C19 H19 . . 119.6 ?
C18 C19 H19 . . 119.6 ?
C19 C20 C21 . . 119.9(3) ?
C19 C20 H20 . . 120.1 ?
C21 C20 H20 . . 120.1 ?
C20 C21 C16 . . 119.8(3) ?
C20 C21 H21 . . 120.1 ?
C16 C21 H21 . . 120.1 ?
Cl2 C22 Cl1 . . 115.5(5) ?
Cl2 C22 H22A . . 108.4 ?
Cl1 C22 H22A . . 108.4 ?
Cl2 C22 H22B . . 108.4 ?
Cl1 C22 H22B . . 108.4 ?
H22A C22 H22B . . 107.5 ?
Cl2A C22A Cl1 . . 113.7(10) ?
Cl2A C22A H22C . . 108.8 ?
Cl1 C22A H22C . . 108.8 ?
Cl2A C22A H22D . . 108.8 ?
Cl1 C22A H22D . . 108.8 ?
H22C C22A H22D . . 107.7 ?
C22A Cl1 C22 . . 7.6(13) ?
C1 N1 C5 . . 118.5(2) ?
C1 N1 Pd1 . . 120.25(17) ?
C5 N1 Pd1 . . 121.28(16) ?
C8 O2 C9 . . 114.9(3) ?
C10 P1 C16 . . 105.91(12) ?
C10 P1 C6 . . 106.54(11) ?
C16 P1 C6 . . 106.80(11) ?
C10 P1 Pd1 . . 122.12(9) ?
C16 P1 Pd1 . . 110.93(8) ?
C6 P1 Pd1 . . 103.58(8) ?

####################################################################### 
# 
# 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_leung641_0t
_database_code_depnum_ccdc_archive 'CCDC 1403565'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_absolute_configuration ad
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H23 Cl2 N2 O P Pd, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C22.50 H24 Cl3 N2 O P Pd'
_chemical_formula_weight         582.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(3)2(1)2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   9.5802(3)
_cell_length_b                   9.5802(3)
_cell_length_c                   52.123(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4783.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    1059
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      19.10

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7960
_exptl_absorpt_correction_T_max  0.8505
_exptl_absorpt_process_details   twinabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13584
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1085
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         28.33
_reflns_number_total             13584
_reflns_number_gt                10172
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1127P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_number_reflns         13584
_refine_ls_number_parameters     279
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.2137
_refine_ls_wR_factor_gt          0.1858
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.081
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.07097(5) -0.10991(5) 0.052610(9) 0.01341(13) Uani 1 1 d . . .
C1 C -0.0885(7) 0.1081(7) 0.02307(12) 0.0205(15) Uani 1 1 d . . .
H1 H -0.1231 0.0300 0.0138 0.025 Uiso 1 1 calc R . .
C2 C -0.1198(7) 0.2435(7) 0.01458(12) 0.0200(16) Uani 1 1 d . . .
H2 H -0.1713 0.2565 -0.0008 0.024 Uiso 1 1 calc R . .
C3 C -0.0763(7) 0.3574(7) 0.02847(13) 0.0211(17) Uani 1 1 d . . .
H3 H -0.0984 0.4494 0.0231 0.025 Uiso 1 1 calc R . .
C4 C 0.0018(7) 0.3340(7) 0.05092(12) 0.0172(15) Uani 1 1 d U . .
H4 H 0.0310 0.4108 0.0611 0.021 Uiso 1 1 calc R . .
C5 C 0.0355(7) 0.2015(7) 0.05805(11) 0.0147(14) Uani 1 1 d U . .
C6 C 0.1263(7) 0.1697(7) 0.08167(12) 0.0158(14) Uani 1 1 d U . .
H6 H 0.1904 0.2498 0.0852 0.019 Uiso 1 1 calc R . .
C7 C 0.0327(7) 0.1438(7) 0.10498(11) 0.0165(15) Uani 1 1 d . . .
H7A H 0.0032 0.0448 0.1054 0.020 Uiso 1 1 calc R . .
H7B H -0.0520 0.2027 0.1038 0.020 Uiso 1 1 calc R . .
C8 C 0.1141(7) 0.1796(7) 0.12965(12) 0.0165(15) Uani 1 1 d . . .
C9 C -0.0546(8) 0.0299(8) 0.15329(14) 0.033(2) Uani 1 1 d . . .
H9A H -0.1257 0.0587 0.1409 0.049 Uiso 1 1 calc R . .
H9B H -0.0941 0.0329 0.1706 0.049 Uiso 1 1 calc R . .
H9C H -0.0238 -0.0653 0.1494 0.049 Uiso 1 1 calc R . .
C10 C 0.1465(8) 0.1463(9) 0.17552(12) 0.029(2) Uani 1 1 d . . .
H10A H 0.1890 0.2393 0.1753 0.044 Uiso 1 1 calc R . .
H10B H 0.2198 0.0753 0.1766 0.044 Uiso 1 1 calc R . .
H10C H 0.0845 0.1383 0.1904 0.044 Uiso 1 1 calc R . .
C11 C 0.3056(7) -0.0522(7) 0.10264(11) 0.0121(14) Uani 1 1 d . . .
C12 C 0.4343(8) 0.0016(7) 0.11147(12) 0.0175(16) Uani 1 1 d . . .
H12 H 0.4868 0.0650 0.1013 0.021 Uiso 1 1 calc R . .
C13 C 0.4805(8) -0.0396(8) 0.13477(13) 0.0230(18) Uani 1 1 d . . .
H13 H 0.5678 -0.0059 0.1408 0.028 Uiso 1 1 calc R . .
C14 C 0.4024(8) -0.1317(7) 0.15046(13) 0.0242(18) Uani 1 1 d . . .
H14 H 0.4351 -0.1552 0.1671 0.029 Uiso 1 1 calc R . .
C15 C 0.2796(8) -0.1867(8) 0.14155(14) 0.0250(19) Uani 1 1 d . . .
H15 H 0.2291 -0.2522 0.1516 0.030 Uiso 1 1 calc R . .
C16 C 0.2293(7) -0.1458(7) 0.11761(13) 0.0179(17) Uani 1 1 d . . .
H16 H 0.1431 -0.1818 0.1115 0.022 Uiso 1 1 calc R . .
C17 C 0.3677(6) 0.0619(7) 0.05118(11) 0.0142(14) Uani 1 1 d . . .
C18 C 0.3588(7) 0.1818(8) 0.03614(13) 0.0227(17) Uani 1 1 d . . .
H18 H 0.2891 0.2500 0.0395 0.027 Uiso 1 1 calc R . .
C19 C 0.4541(8) 0.2003(8) 0.01610(13) 0.0238(18) Uani 1 1 d . . .
H19 H 0.4471 0.2797 0.0053 0.029 Uiso 1 1 calc R . .
C20 C 0.5588(7) 0.1030(8) 0.01204(12) 0.0216(17) Uani 1 1 d . . .
H20 H 0.6231 0.1170 -0.0016 0.026 Uiso 1 1 calc R . .
C21 C 0.5715(7) -0.0132(8) 0.02727(12) 0.0213(17) Uani 1 1 d . . .
H21 H 0.6448 -0.0783 0.0245 0.026 Uiso 1 1 calc R . .
C22 C 0.4752(7) -0.0336(7) 0.04677(12) 0.0173(16) Uani 1 1 d . . .
H22 H 0.4824 -0.1141 0.0573 0.021 Uiso 1 1 calc R . .
C23 C 0.6163(9) 0.6163(9) 0.0000 0.041(3) Uani 1 2 d S . .
H23A H 0.6132 0.7057 -0.0095 0.049 Uiso 0.50 1 calc PR . .
H23B H 0.7057 0.6132 0.0095 0.049 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.19666(18) -0.31196(18) 0.05901(3) 0.0204(4) Uani 1 1 d . . .
Cl2 Cl -0.11012(19) -0.23463(17) 0.03217(3) 0.0200(4) Uani 1 1 d . . .
Cl3 Cl 0.4787(2) 0.6133(2) 0.02209(4) 0.0335(5) Uani 1 1 d . . .
N1 N -0.0088(6) 0.0875(5) 0.04449(10) 0.0144(12) Uani 1 1 d U . .
N2 N 0.0651(6) 0.1251(6) 0.15179(10) 0.0203(13) Uani 1 1 d . . .
O1 O 0.2178(5) 0.2562(5) 0.12931(8) 0.0201(11) Uani 1 1 d . . .
P1 P 0.22896(19) 0.01323(18) 0.07317(3) 0.0134(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.083(5) . ?
Pd1 P1 2.1980(18) . ?
Pd1 Cl1 2.3040(18) . ?
Pd1 Cl2 2.3607(18) . ?
C1 N1 1.367(8) . ?
C1 C2 1.403(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.361(9) . ?
C4 H4 0.9500 . ?
C5 N1 1.368(8) . ?
C5 C6 1.538(9) . ?
C6 C7 1.530(8) . ?
C6 P1 1.847(7) . ?
C6 H6 1.0000 . ?
C7 C8 1.542(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O1 1.236(8) . ?
C8 N2 1.350(8) . ?
C9 N2 1.467(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N2 1.477(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.395(9) . ?
C11 C12 1.413(9) . ?
C11 P1 1.814(7) . ?
C12 C13 1.352(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.416(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.394(9) . ?
C17 C22 1.397(9) . ?
C17 P1 1.815(6) . ?
C18 C19 1.399(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 Cl3 1.751(7) 7 ?
C23 Cl3 1.751(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 P1 82.20(16) . . ?
N1 Pd1 Cl1 169.69(15) . . ?
P1 Pd1 Cl1 91.17(7) . . ?
N1 Pd1 Cl2 95.64(16) . . ?
P1 Pd1 Cl2 176.20(7) . . ?
Cl1 Pd1 Cl2 91.39(6) . . ?
N1 C1 C2 120.7(6) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 120.2(6) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 118.3(7) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 120.1(7) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 N1 122.0(6) . . ?
C4 C5 C6 122.5(6) . . ?
N1 C5 C6 115.5(6) . . ?
C7 C6 C5 109.7(5) . . ?
C7 C6 P1 111.8(5) . . ?
C5 C6 P1 105.7(4) . . ?
C7 C6 H6 109.9 . . ?
C5 C6 H6 109.9 . . ?
P1 C6 H6 109.9 . . ?
C6 C7 C8 109.2(5) . . ?
C6 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
O1 C8 N2 121.4(6) . . ?
O1 C8 C7 121.8(6) . . ?
N2 C8 C7 116.8(6) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 120.6(6) . . ?
C16 C11 P1 118.9(5) . . ?
C12 C11 P1 120.1(5) . . ?
C13 C12 C11 118.1(7) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 121.8(7) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 119.5(7) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C11 120.0(7) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C18 C17 C22 119.5(6) . . ?
C18 C17 P1 121.5(5) . . ?
C22 C17 P1 118.4(5) . . ?
C17 C18 C19 119.0(7) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 120.1(7) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 121.5(7) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 118.6(7) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C21 C22 C17 121.3(7) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
Cl3 C23 Cl3 114.0(7) 7 . ?
Cl3 C23 H23A 108.7 7 . ?
Cl3 C23 H23A 108.7 . . ?
Cl3 C23 H23B 108.7 7 . ?
Cl3 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C1 N1 C5 118.7(6) . . ?
C1 N1 Pd1 120.1(4) . . ?
C5 N1 Pd1 120.4(4) . . ?
C8 N2 C9 123.9(6) . . ?
C8 N2 C10 118.7(6) . . ?
C9 N2 C10 116.9(6) . . ?
C11 P1 C17 109.1(3) . . ?
C11 P1 C6 107.0(3) . . ?
C17 P1 C6 109.5(3) . . ?
C11 P1 Pd1 120.4(2) . . ?
C17 P1 Pd1 109.5(2) . . ?
C6 P1 Pd1 100.7(2) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.137
_refine_diff_density_min         -2.527
_refine_diff_density_rms         0.319
####################################################################### 
# 
# 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_leung655
_database_code_depnum_ccdc_archive 'CCDC 1403566'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_absolute_configuration ad
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H23 Au Cl N2 O P'
_chemical_formula_sum            'C22 H23 Au Cl N2 O P'
_chemical_formula_weight         594.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   9.8221(4)
_cell_length_b                   10.6843(4)
_cell_length_c                   12.2336(5)
_cell_angle_alpha                66.396(2)
_cell_angle_beta                 80.267(2)
_cell_angle_gamma                64.934(2)
_cell_volume                     1065.62(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    8919
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      31.03

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    7.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1630
_exptl_absorpt_correction_T_max  0.3606
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16770
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         31.07
_reflns_number_total             11846
_reflns_number_gt                10537
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0352P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(6)
_refine_ls_number_reflns         11846
_refine_ls_number_parameters     589
_refine_ls_number_restraints     523
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.963
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C18 C 0.1889(15) 0.4614(10) 0.5585(9) 0.014(3) Uani 0.58(4) 1 d PDU A 1
C19 C 0.257(2) 0.454(3) 0.6508(13) 0.021(3) Uani 0.58(4) 1 d PDU A 1
H19 H 0.3448 0.4745 0.6381 0.026 Uiso 0.58(4) 1 calc PR A 1
C20 C 0.194(2) 0.417(2) 0.7636(11) 0.020(3) Uani 0.58(4) 1 d PDU A 1
H20 H 0.2367 0.4133 0.8293 0.024 Uiso 0.58(4) 1 calc PR A 1
C21 C 0.069(2) 0.385(2) 0.7793(13) 0.019(3) Uani 0.58(4) 1 d PDU A 1
H21 H 0.0299 0.3487 0.8565 0.023 Uiso 0.58(4) 1 calc PR A 1
C22 C 0.0024(19) 0.409(2) 0.6764(15) 0.022(3) Uani 0.58(4) 1 d PDU A 1
H22 H -0.0928 0.4029 0.6843 0.026 Uiso 0.58(4) 1 calc PR A 1
N2 N 0.0630(18) 0.439(2) 0.5700(14) 0.019(3) Uani 0.58(4) 1 d PDU A 1
C18A C 0.1788(19) 0.4663(14) 0.5562(12) 0.019(5) Uani 0.42(4) 1 d PDU A 2
C19A C 0.222(3) 0.499(3) 0.6395(18) 0.017(3) Uani 0.42(4) 1 d PDU A 2
H19A H 0.2948 0.5416 0.6219 0.021 Uiso 0.42(4) 1 calc PR A 2
C20A C 0.154(3) 0.468(3) 0.7503(19) 0.025(4) Uani 0.42(4) 1 d PDU A 2
H20A H 0.1800 0.4893 0.8099 0.030 Uiso 0.42(4) 1 calc PR A 2
C21A C 0.050(3) 0.406(4) 0.776(2) 0.023(5) Uani 0.42(4) 1 d PDU A 2
H21A H 0.0035 0.3849 0.8523 0.027 Uiso 0.42(4) 1 calc PR A 2
C22A C 0.017(3) 0.376(3) 0.686(2) 0.018(4) Uani 0.42(4) 1 d PDU A 2
H22A H -0.0548 0.3325 0.7011 0.022 Uiso 0.42(4) 1 calc PR A 2
N2A N 0.079(3) 0.405(3) 0.5798(19) 0.017(4) Uani 0.42(4) 1 d PDU A 2
Au1 Au 0.39518(2) 0.44249(2) 0.158402(17) 0.01749(8) Uani 1 1 d . A .
Au2 Au 0.61071(2) 0.535598(19) 0.851523(17) 0.01540(7) Uani 1 1 d . B .
C1 C 0.6529(8) 0.5144(8) 0.2503(6) 0.0196(13) Uani 1 1 d . A .
C2 C 0.7471(9) 0.4354(10) 0.1846(8) 0.0327(19) Uani 1 1 d . . .
H2 H 0.7093 0.3938 0.1473 0.039 Uiso 1 1 calc R . .
C3 C 0.8983(10) 0.4142(13) 0.1709(9) 0.048(3) Uani 1 1 d . . .
H3 H 0.9623 0.3622 0.1221 0.058 Uiso 1 1 calc R . .
C4 C 0.9536(11) 0.4703(13) 0.2294(9) 0.048(3) Uani 1 1 d . . .
H4 H 1.0563 0.4570 0.2203 0.058 Uiso 1 1 calc R . .
C5 C 0.8612(11) 0.5455(12) 0.3011(11) 0.048(3) Uani 1 1 d . . .
H5 H 0.9014 0.5798 0.3435 0.057 Uiso 1 1 calc R . .
C6 C 0.7137(10) 0.5701(11) 0.3107(10) 0.038(2) Uani 1 1 d . . .
H6 H 0.6498 0.6246 0.3578 0.045 Uiso 1 1 calc R . .
C7 C 0.3489(7) 0.7470(8) 0.2065(6) 0.0168(13) Uani 1 1 d . A .
C8 C 0.2508(8) 0.8129(9) 0.1104(6) 0.0228(15) Uani 1 1 d . . .
H8 H 0.2374 0.7528 0.0766 0.027 Uiso 1 1 calc R . .
C9 C 0.1715(9) 0.9684(9) 0.0636(7) 0.0295(17) Uani 1 1 d . . .
H9 H 0.1022 1.0130 0.0001 0.035 Uiso 1 1 calc R . .
C10 C 0.1949(9) 1.0552(8) 0.1102(7) 0.0264(16) Uani 1 1 d . . .
H10 H 0.1464 1.1604 0.0756 0.032 Uiso 1 1 calc R . .
C11 C 0.2903(9) 0.9892(9) 0.2090(7) 0.0246(15) Uani 1 1 d . . .
H11 H 0.3031 1.0493 0.2432 0.030 Uiso 1 1 calc R . .
C12 C 0.3646(8) 0.8383(8) 0.2555(6) 0.0202(14) Uani 1 1 d . . .
H12 H 0.4283 0.7942 0.3226 0.024 Uiso 1 1 calc R . .
C13 C 0.4104(7) 0.4823(7) 0.4193(6) 0.0156(12) Uani 1 1 d . A .
H13 H 0.4274 0.5409 0.4582 0.019 Uiso 1 1 calc R . .
C14 C 0.5143(8) 0.3198(8) 0.4725(6) 0.0179(14) Uani 1 1 d . . .
C15 C 0.7551(10) 0.1279(10) 0.5530(9) 0.040(2) Uani 1 1 d . . .
H15A H 0.7354 0.0606 0.6303 0.061 Uiso 1 1 calc R . .
H15B H 0.8550 0.1271 0.5541 0.061 Uiso 1 1 calc R . .
H15C H 0.7510 0.0952 0.4899 0.061 Uiso 1 1 calc R . .
C16 C 0.6756(10) 0.3669(9) 0.5795(9) 0.037(2) Uani 1 1 d . . .
H16A H 0.5978 0.4681 0.5545 0.055 Uiso 1 1 calc R . .
H16B H 0.7736 0.3704 0.5500 0.055 Uiso 1 1 calc R . .
H16C H 0.6780 0.3212 0.6668 0.055 Uiso 1 1 calc R . .
C17 C 0.2467(7) 0.5005(8) 0.4328(6) 0.0180(13) Uani 1 1 d D . .
H17A H 0.1834 0.6051 0.3864 0.022 Uiso 1 1 calc R A 1
H17B H 0.2344 0.4375 0.3971 0.022 Uiso 1 1 calc R A 1
C23 C 0.2758(4) 0.8227(8) 0.7927(4) 0.019(3) Uani 0.60(4) 1 d PGDU B 1
C24 C 0.1693(7) 0.9636(12) 0.7820(10) 0.025(3) Uani 0.60(4) 1 d PGU B 1
H24 H 0.1996 1.0439 0.7604 0.030 Uiso 0.60(4) 1 calc PR B 1
C25 C 0.0184(6) 0.9871(19) 0.8029(10) 0.028(3) Uani 0.60(4) 1 d PGU B 1
H25 H -0.0543 1.0834 0.7957 0.033 Uiso 0.60(4) 1 calc PR B 1
C26 C -0.0259(6) 0.870(2) 0.8345(6) 0.031(3) Uani 0.60(4) 1 d PGU B 1
H26 H -0.1290 0.8857 0.8488 0.037 Uiso 0.60(4) 1 calc PR B 1
C27 C 0.0805(11) 0.7287(18) 0.8452(11) 0.033(3) Uani 0.60(4) 1 d PGU B 1
H27 H 0.0502 0.6484 0.8668 0.039 Uiso 0.60(4) 1 calc PR B 1
C28 C 0.2314(9) 0.7052(10) 0.8242(11) 0.024(3) Uani 0.60(4) 1 d PGU B 1
H28 H 0.3041 0.6089 0.8315 0.029 Uiso 0.60(4) 1 calc PR B 1
C23A C 0.2750(4) 0.8352(8) 0.7944(4) 0.020(4) Uani 0.40(4) 1 d PGDU B 2
C24A C 0.1808(9) 0.9848(10) 0.7625(11) 0.027(4) Uani 0.40(4) 1 d PGDU B 2
H24A H 0.2218 1.0584 0.7282 0.032 Uiso 0.40(4) 1 calc PR B 2
C25A C 0.0268(8) 1.0267(17) 0.7809(13) 0.033(4) Uani 0.40(4) 1 d PGDU B 2
H25A H -0.0376 1.1290 0.7591 0.040 Uiso 0.40(4) 1 calc PR B 2
C26A C -0.0331(5) 0.919(2) 0.8311(7) 0.033(4) Uani 0.40(4) 1 d PGDU B 2
H26A H -0.1384 0.9477 0.8436 0.040 Uiso 0.40(4) 1 calc PR B 2
C27A C 0.0610(9) 0.769(2) 0.8629(8) 0.026(4) Uani 0.40(4) 1 d PGDU B 2
H27A H 0.0201 0.6959 0.8972 0.032 Uiso 0.40(4) 1 calc PR B 2
C28A C 0.2151(8) 0.7276(12) 0.8446(9) 0.020(3) Uani 0.40(4) 1 d PGDU B 2
H28A H 0.2794 0.6253 0.8663 0.024 Uiso 0.40(4) 1 calc PR B 2
C29 C 0.5230(8) 0.8891(8) 0.8284(6) 0.0203(14) Uani 1 1 d . B .
C30 C 0.4886(11) 1.0391(9) 0.7735(7) 0.036(2) Uani 1 1 d . . .
H30 H 0.4450 1.0906 0.6961 0.043 Uiso 1 1 calc R . .
C31 C 0.5160(13) 1.1158(11) 0.8280(8) 0.045(3) Uani 1 1 d . . .
H31 H 0.4940 1.2189 0.7879 0.054 Uiso 1 1 calc R . .
C32 C 0.5779(9) 1.0400(9) 0.9454(7) 0.0276(17) Uani 1 1 d . . .
H32 H 0.5940 1.0932 0.9848 0.033 Uiso 1 1 calc R . .
C33 C 0.6142(9) 0.8899(9) 1.0015(7) 0.0236(15) Uani 1 1 d . . .
H33 H 0.6571 0.8389 1.0791 0.028 Uiso 1 1 calc R . .
C34 C 0.5880(8) 0.8131(8) 0.9445(6) 0.0186(13) Uani 1 1 d . . .
H34 H 0.6136 0.7092 0.9832 0.022 Uiso 1 1 calc R . .
C35 C 0.5041(7) 0.8575(7) 0.6057(6) 0.0139(12) Uani 1 1 d D B .
H35 H 0.4777 0.9667 0.5775 0.017 Uiso 1 1 calc R . .
C36 C 0.3966(8) 0.8274(8) 0.5513(6) 0.0159(12) Uani 1 1 d . . .
C37 C 0.1450(8) 0.9012(9) 0.4916(7) 0.0247(15) Uani 1 1 d . . .
H37A H 0.1878 0.8028 0.4861 0.037 Uiso 1 1 calc R . .
H37B H 0.0874 0.9751 0.4191 0.037 Uiso 1 1 calc R . .
H37C H 0.0785 0.9001 0.5611 0.037 Uiso 1 1 calc R . .
C38 C 0.2287(9) 1.0976(9) 0.4725(7) 0.0275(16) Uani 1 1 d . . .
H38A H 0.1723 1.1284 0.5378 0.041 Uiso 1 1 calc R . .
H38B H 0.1674 1.1551 0.3999 0.041 Uiso 1 1 calc R . .
H38C H 0.3215 1.1152 0.4585 0.041 Uiso 1 1 calc R . .
C39 C 0.6689(7) 0.7767(8) 0.5777(6) 0.0175(13) Uani 1 1 d . . .
H39A H 0.7339 0.7734 0.6334 0.021 Uiso 1 1 calc R . .
H39B H 0.6872 0.6731 0.5914 0.021 Uiso 1 1 calc R . .
C40 C 0.7122(7) 0.8499(8) 0.4514(6) 0.0156(12) Uani 1 1 d . . .
C41 C 0.8606(8) 0.8283(8) 0.4246(6) 0.0204(14) Uani 1 1 d . . .
H41 H 0.9354 0.7661 0.4848 0.025 Uiso 1 1 calc R . .
C42 C 0.8988(8) 0.8965(9) 0.3114(6) 0.0230(15) Uani 1 1 d . . .
H42 H 1.0000 0.8852 0.2914 0.028 Uiso 1 1 calc R . .
C43 C 0.7860(9) 0.9837(9) 0.2248(7) 0.0269(17) Uani 1 1 d . . .
H43 H 0.8083 1.0318 0.1442 0.032 Uiso 1 1 calc R . .
C44 C 0.6395(9) 0.9975(9) 0.2611(6) 0.0253(15) Uani 1 1 d . . .
H44 H 0.5620 1.0584 0.2029 0.030 Uiso 1 1 calc R . .
Cl1 Cl 0.3221(2) 0.3397(2) 0.05899(16) 0.0232(3) Uani 1 1 d . . .
Cl2 Cl 0.7578(2) 0.28707(19) 0.92903(16) 0.0222(3) Uani 1 1 d . . .
N1 N 0.6417(7) 0.2786(7) 0.5303(6) 0.0235(13) Uani 1 1 d . . .
N3 N 0.2661(6) 0.9396(7) 0.5044(5) 0.0182(11) Uani 1 1 d . . .
N4 N 0.6019(7) 0.9316(7) 0.3708(5) 0.0220(12) Uani 1 1 d . . .
O1 O 0.4886(6) 0.2269(5) 0.4535(4) 0.0232(11) Uani 1 1 d . . .
O2 O 0.4271(6) 0.6983(6) 0.5628(5) 0.0203(11) Uani 1 1 d . . .
P1 P 0.4547(2) 0.54827(19) 0.25759(15) 0.0152(3) Uani 1 1 d . . .
P2 P 0.4754(2) 0.78019(19) 0.77044(15) 0.0157(3) Uani 1 1 d 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
C18 N2 1.330(12) . ?
C18 C19 1.368(13) . ?
C18 C17 1.501(11) . ?
C19 C20 1.388(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.365(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(14) . ?
C21 H21 0.9500 . ?
C22 N2 1.311(13) . ?
C22 H22 0.9500 . ?
C18A N2A 1.330(14) . ?
C18A C19A 1.382(15) . ?
C18A C17 1.510(14) . ?
C19A C20A 1.385(16) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.362(16) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.396(16) . ?
C21A H21A 0.9500 . ?
C22A N2A 1.310(15) . ?
C22A H22A 0.9500 . ?
Au1 P1 2.2340(16) . ?
Au1 Cl1 2.2878(15) . ?
Au2 P2 2.2375(18) . ?
Au2 Cl2 2.2877(17) . ?
C1 C2 1.357(10) . ?
C1 C6 1.436(11) . ?
C1 P1 1.816(7) . ?
C2 C3 1.395(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.351(12) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.396(9) . ?
C7 C12 1.401(9) . ?
C7 P1 1.808(7) . ?
C8 C9 1.410(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.405(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.516(10) . ?
C13 C17 1.524(9) . ?
C13 P1 1.858(7) . ?
C13 H13 1.0000 . ?
C14 O1 1.234(8) . ?
C14 N1 1.357(9) . ?
C15 N1 1.461(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N1 1.467(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C23 P2 1.814(4) . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C23A C24A 1.3900 . ?
C23A C28A 1.3901 . ?
C23A P2 1.808(4) . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3899 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C29 C30 1.375(10) . ?
C29 C34 1.425(9) . ?
C29 P2 1.818(7) . ?
C30 C31 1.369(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.426(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.373(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(9) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C39 1.532(9) . ?
C35 C36 1.535(8) . ?
C35 P2 1.869(7) . ?
C35 H35 1.0000 . ?
C36 O2 1.234(8) . ?
C36 N3 1.343(9) . ?
C37 N3 1.461(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N3 1.460(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.508(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N4 1.334(8) . ?
C40 C41 1.378(9) . ?
C41 C42 1.356(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.395(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(11) . ?
C43 H43 0.9500 . ?
C44 N4 1.315(9) . ?
C44 H44 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C18 C19 123.6(10) . . ?
N2 C18 C17 113.3(12) . . ?
C19 C18 C17 123.0(11) . . ?
C18 C19 C20 118.1(11) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C21 C20 C19 119.5(11) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 116.9(12) . . ?
C20 C21 H21 121.5 . . ?
C22 C21 H21 121.5 . . ?
N2 C22 C21 124.0(13) . . ?
N2 C22 H22 118.0 . . ?
C21 C22 H22 118.0 . . ?
C22 N2 C18 117.2(12) . . ?
N2A C18A C19A 122.6(13) . . ?
N2A C18A C17 118.1(17) . . ?
C19A C18A C17 119.2(16) . . ?
C18A C19A C20A 116.4(14) . . ?
C18A C19A H19A 121.8 . . ?
C20A C19A H19A 121.8 . . ?
C21A C20A C19A 122.1(16) . . ?
C21A C20A H20A 119.0 . . ?
C19A C20A H20A 119.0 . . ?
C20A C21A C22A 116.5(16) . . ?
C20A C21A H21A 121.7 . . ?
C22A C21A H21A 121.7 . . ?
N2A C22A C21A 122.8(16) . . ?
N2A C22A H22A 118.6 . . ?
C21A C22A H22A 118.6 . . ?
C22A N2A C18A 119.5(15) . . ?
P1 Au1 Cl1 177.20(7) . . ?
P2 Au2 Cl2 177.44(7) . . ?
C2 C1 C6 118.5(7) . . ?
C2 C1 P1 119.4(6) . . ?
C6 C1 P1 122.1(6) . . ?
C1 C2 C3 121.2(8) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 118.9(9) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 120.9(9) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 119.9(9) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 120.5(9) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C8 C7 C12 118.6(7) . . ?
C8 C7 P1 118.1(5) . . ?
C12 C7 P1 123.2(5) . . ?
C7 C8 C9 120.1(6) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 119.7(7) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.3(7) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.6(7) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C7 121.5(7) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C14 C13 C17 110.7(5) . . ?
C14 C13 P1 106.9(5) . . ?
C17 C13 P1 108.4(4) . . ?
C14 C13 H13 110.3 . . ?
C17 C13 H13 110.3 . . ?
P1 C13 H13 110.3 . . ?
O1 C14 N1 120.2(7) . . ?
O1 C14 C13 119.0(6) . . ?
N1 C14 C13 120.6(6) . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C18A 3.5(10) . . ?
C18 C17 C13 115.4(7) . . ?
C18A C17 C13 118.8(9) . . ?
C18 C17 H17A 108.4 . . ?
C18A C17 H17A 105.8 . . ?
C13 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
C18A C17 H17B 107.5 . . ?
C13 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C24 C23 C28 120.0 . . ?
C24 C23 P2 123.3(3) . . ?
C28 C23 P2 116.7(3) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
C24A C23A C28A 120.0 . . ?
C24A C23A P2 120.1(3) . . ?
C28A C23A P2 119.9(3) . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C28A C23A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C23A C28A H28A 120.0 . . ?
C30 C29 C34 118.8(6) . . ?
C30 C29 P2 124.9(6) . . ?
C34 C29 P2 116.0(5) . . ?
C31 C30 C29 121.4(8) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 119.6(8) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.0(7) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 119.8(7) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C29 120.4(7) . . ?
C33 C34 H34 119.8 . . ?
C29 C34 H34 119.8 . . ?
C39 C35 C36 112.1(5) . . ?
C39 C35 P2 108.6(4) . . ?
C36 C35 P2 104.9(4) . . ?
C39 C35 H35 110.4 . . ?
C36 C35 H35 110.4 . . ?
P2 C35 H35 110.4 . . ?
O2 C36 N3 122.6(6) . . ?
O2 C36 C35 118.4(6) . . ?
N3 C36 C35 118.7(6) . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 H38A 109.5 . . ?
N3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C35 113.0(5) . . ?
C40 C39 H39A 109.0 . . ?
C35 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C35 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
N4 C40 C41 123.6(6) . . ?
N4 C40 C39 116.8(6) . . ?
C41 C40 C39 119.5(6) . . ?
C42 C41 C40 119.4(7) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C43 118.5(7) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C42 C43 C44 117.6(7) . . ?
C42 C43 H43 121.2 . . ?
C44 C43 H43 121.2 . . ?
N4 C44 C43 124.1(7) . . ?
N4 C44 H44 117.9 . . ?
C43 C44 H44 117.9 . . ?
C14 N1 C15 117.8(6) . . ?
C14 N1 C16 126.8(6) . . ?
C15 N1 C16 115.3(6) . . ?
C36 N3 C38 126.2(6) . . ?
C36 N3 C37 117.6(6) . . ?
C38 N3 C37 116.0(6) . . ?
C44 N4 C40 116.7(6) . . ?
C7 P1 C1 107.8(3) . . ?
C7 P1 C13 103.9(3) . . ?
C1 P1 C13 105.3(3) . . ?
C7 P1 Au1 112.3(2) . . ?
C1 P1 Au1 113.8(2) . . ?
C13 P1 Au1 113.0(2) . . ?
C23A P2 C23 4.4 . . ?
C23A P2 C29 103.9(3) . . ?
C23 P2 C29 108.2(4) . . ?
C23A P2 C35 106.7(3) . . ?
C23 P2 C35 106.3(3) . . ?
C29 P2 C35 104.7(3) . . ?
C23A P2 Au2 114.7(2) . . ?
C23 P2 Au2 111.2(2) . . ?
C29 P2 Au2 113.5(2) . . ?
C35 P2 Au2 112.5(2) . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.434
_refine_diff_density_min         -2.795
_refine_diff_density_rms         0.177
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1403567'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-09-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H20 Au Cl N O2 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         581.77
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.5246(13)
_cell_length_b                   17.622(3)
_cell_length_c                   13.569(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.475(2)
_cell_angle_gamma                90
_cell_volume                     2037.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4395
_cell_measurement_theta_min      2.6550
_cell_measurement_theta_max      24.8126
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120

_exptl_absorpt_coefficient_mu    7.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'twinabs V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  0.66

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            12458
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0976
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_full        31.00
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             12458
_reflns_number_gt                10020
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1410
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.039
_refine_ls_number_reflns         12458
_refine_ls_number_parameters     479
_refine_ls_number_restraints     38
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0621P)²+0.5201P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.626
_refine_diff_density_min         -3.081
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(12)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_computing_data_collection       'Bruker Apex2'
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker Apex2'
_computing_publication_material  'Bruker Apex2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.93806(5) 0.52027(2) 0.63924(4) 0.02691(11) Uani d . 1 . .
Au Au2 0.61073(6) 0.41294(2) 1.14224(4) 0.02988(12) Uani d . 1 . .
C C1 0.783(2) 0.7224(10) 0.2004(13) 0.051(4) Uani d . 1 . .
H H1A 0.7832 0.6941 0.1381 0.077 Uiso calc R 1 . .
H H1B 0.8491 0.7675 0.195 0.077 Uiso calc R 1 . .
H H1C 0.6752 0.7378 0.2144 0.077 Uiso calc R 1 . .
C C2 0.7552(18) 0.6143(9) 0.2928(10) 0.034(3) Uani d . 1 . .
C C3 0.8281(15) 0.5671(8) 0.3746(10) 0.033(3) Uani d . 1 . .
H H3A 0.9014 0.5297 0.3467 0.039 Uiso calc R 1 . .
H H3B 0.8883 0.6003 0.4208 0.039 Uiso calc R 1 . .
C C4 0.7015(13) 0.5263(8) 0.4292(9) 0.026(2) Uani d . 1 . .
H H4 0.6416 0.4943 0.3804 0.031 Uiso calc R 1 . .
C C5 0.5861(16) 0.5795(8) 0.4766(9) 0.027(3) Uani d . 1 . .
C C6 0.4238(17) 0.5680(9) 0.4711(12) 0.042(4) Uani d . 1 . .
H H6 0.3801 0.5272 0.4338 0.05 Uiso calc R 1 . .
C C7 0.333(2) 0.6153(12) 0.5190(17) 0.062(6) Uani d . 1 . .
H H7 0.2224 0.6072 0.5193 0.074 Uiso calc R 1 . .
C C8 0.398(2) 0.6763(11) 0.5683(11) 0.047(5) Uani d . 1 . .
H H8 0.333 0.7106 0.6027 0.056 Uiso calc R 1 . .
C C9 0.559(2) 0.6875(8) 0.5676(10) 0.042(4) Uani d . 1 . .
H H9 0.6031 0.7303 0.6005 0.051 Uiso calc R 1 . .
C C10 0.8691(15) 0.3800(7) 0.4696(9) 0.024(2) Uani d . 1 . .
C C11 0.8540(16) 0.3671(7) 0.3704(10) 0.033(3) Uani d . 1 . .
H H11 0.7961 0.4018 0.3299 0.039 Uiso calc R 1 . .
C C12 0.9225(18) 0.3038(9) 0.3282(11) 0.038(4) Uani d . 1 . .
H H12 0.9144 0.2951 0.2591 0.046 Uiso calc R 1 . .
C C13 1.0046(17) 0.2526(8) 0.3909(11) 0.039(3) Uani d . 1 . .
H H13 1.0522 0.2088 0.3637 0.047 Uiso calc R 1 . .
C C14 1.0169(18) 0.2659(9) 0.4943(14) 0.043(4) Uani d . 1 . .
H H14 1.0716 0.2313 0.5364 0.051 Uiso calc R 1 . .
C C15 0.9492(17) 0.3289(8) 0.5316(11) 0.037(3) Uani d . 1 . .
H H15 0.9562 0.3384 0.6005 0.045 Uiso calc R 1 . .
C C16 0.6068(12) 0.4271(7) 0.5850(9) 0.020(2) Uani d . 1 . .
C C17 0.5561(16) 0.4628(8) 0.6698(8) 0.030(3) Uani d . 1 . .
H H17 0.6214 0.4991 0.7023 0.036 Uiso calc R 1 . .
C C18 0.4077(17) 0.4452(10) 0.7077(10) 0.041(4) Uani d . 1 . .
H H18 0.3716 0.4708 0.7644 0.049 Uiso calc R 1 . .
C C19 0.3157(19) 0.3907(11) 0.6621(12) 0.054(5) Uani d . 1 . .
H H19 0.2171 0.3781 0.6886 0.065 Uiso calc R 1 . .
C C20 0.363(2) 0.3556(12) 0.5814(15) 0.068(6) Uani d . 1 . .
H H20 0.3005 0.3164 0.5529 0.082 Uiso calc R 1 . .
C C21 0.5028(17) 0.3758(10) 0.5386(12) 0.043(4) Uani d . 1 . .
H H21 0.5287 0.3546 0.4767 0.052 Uiso calc R 1 . .
C C22 0.672(3) 0.2265(11) 0.6904(12) 0.056(5) Uani d . 1 . .
H H22A 0.692 0.2627 0.6374 0.084 Uiso calc R 1 . .
H H22B 0.5787 0.1961 0.6728 0.084 Uiso calc R 1 . .
H H22C 0.7625 0.1929 0.6997 0.084 Uiso calc R 1 . .
C C23 0.7485(17) 0.3189(9) 0.8053(10) 0.032(3) Uani d . 1 . .
C C24 0.6999(16) 0.3592(8) 0.8948(9) 0.031(3) Uani d . 1 . .
H H24A 0.6724 0.3217 0.9459 0.038 Uiso calc R 1 . .
H H24B 0.6053 0.3899 0.8791 0.038 Uiso calc R 1 . .
C C25 0.8317(13) 0.4114(9) 0.9352(8) 0.026(2) Uani d . 1 . .
H H25 0.8615 0.4454 0.8797 0.031 Uiso calc R 1 . .
C C26 0.9778(16) 0.3708(7) 0.9683(10) 0.028(3) Uani d . 1 . .
C C27 1.1247(14) 0.3961(7) 0.9478(10) 0.030(3) Uani d . 1 . .
H H27 1.1379 0.4397 0.9077 0.036 Uiso calc R 1 . .
C C28 1.251(2) 0.3587(11) 0.9849(14) 0.052(4) Uani d . 1 . .
H H28 1.3541 0.3757 0.9715 0.063 Uiso calc R 1 . .
C C29 1.2285(19) 0.2974(11) 1.0408(13) 0.050(4) Uani d . 1 . .
H H29 1.3156 0.2699 1.0675 0.06 Uiso calc R 1 . .
C C30 1.082(2) 0.2752(11) 1.0587(14) 0.054(5) Uani d . 1 . .
H H30 1.069 0.2319 1.0993 0.065 Uiso calc R 1 . .
C C31 0.6475(16) 0.5472(9) 0.9671(10) 0.034(3) Uani d . 1 . .
C C32 0.7143(17) 0.5809(8) 0.8857(10) 0.034(3) Uani d . 1 . .
H H32 0.8189 0.5685 0.8691 0.041 Uiso calc R 1 . .
C C33 0.628(2) 0.6335(11) 0.8272(11) 0.046(4) Uani d . 1 . .
H H33 0.6747 0.6571 0.7723 0.056 Uiso calc R 1 . .
C C34 0.4734(19) 0.6502(9) 0.8514(12) 0.048(4) Uani d . 1 . .
H H34 0.4135 0.6852 0.8127 0.057 Uiso calc R 1 . .
C C35 0.4071(17) 0.6148(10) 0.9334(11) 0.045(4) Uani d . 1 . .
H H35 0.3022 0.6261 0.9502 0.054 Uiso calc R 1 . .
C C36 0.4939(17) 0.5634(9) 0.9899(12) 0.041(3) Uani d . 1 . .
H H36 0.4476 0.5393 1.0446 0.049 Uiso calc R 1 . .
C C37 0.9299(8) 0.5189(5) 1.0917(6) 0.029(3) Uani d GU 1 . .
C C38 0.9831(10) 0.5911(5) 1.0684(6) 0.038(3) Uani d GU 1 . .
H H38 0.925 0.6217 1.0229 0.046 Uiso calc R 1 . .
C C39 1.1214(12) 0.6185(5) 1.1117(7) 0.052(4) Uani d GU 1 . .
H H39 1.1577 0.6678 1.0958 0.063 Uiso calc R 1 . .
C C40 1.2064(9) 0.5737(6) 1.1783(7) 0.058(4) Uani d GU 1 . .
H H40 1.3009 0.5924 1.2079 0.07 Uiso calc R 1 . .
C C41 1.1532(10) 0.5015(6) 1.2016(7) 0.053(4) Uani d GU 1 . .
H H41 1.2114 0.4708 1.2471 0.064 Uiso calc R 1 . .
C C42 1.0150(10) 0.4741(5) 1.1583(7) 0.036(3) Uani d GU 1 . .
H H42 0.9786 0.4247 1.1742 0.043 Uiso calc R 1 . .
Cl Cl1 1.0868(4) 0.5780(2) 0.7601(3) 0.0367(8) Uani d . 1 . .
Cl Cl2 0.4678(5) 0.3530(3) 1.2585(3) 0.0441(9) Uani d . 1 . .
N N1 0.6527(15) 0.6391(7) 0.5213(9) 0.034(3) Uani d . 1 . .
N N2 0.9532(15) 0.3100(7) 1.0232(10) 0.037(3) Uani d . 1 . .
O O1 0.6364(13) 0.5999(7) 0.2506(8) 0.043(3) Uani d . 1 . .
O O2 0.8416(13) 0.6756(7) 0.2775(8) 0.044(3) Uani d . 1 . .
O O3 0.8656(13) 0.3298(8) 0.7607(7) 0.045(3) Uani d . 1 . .
O O4 0.6455(13) 0.2662(7) 0.7783(8) 0.043(3) Uani d . 1 . .
P P1 0.7818(4) 0.46159(19) 0.5291(2) 0.0222(6) Uani d . 1 . .
P P2 0.7549(4) 0.4739(2) 1.0335(2) 0.0258(7) Uani d U 1 . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 P1 . 2.231(3) ?
Au1 Cl1 . 2.286(3) ?
Au2 P2 . 2.221(3) ?
Au2 Cl2 . 2.278(4) ?
C1 O2 . 1.413(19) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 O1 . 1.178(19) ?
C2 O2 . 1.328(19) ?
C2 C3 . 1.507(19) ?
C3 C4 . 1.507(18) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.514(18) ?
C4 P1 . 1.887(13) ?
C4 H4 . 1.0 ?
C5 N1 . 1.333(17) ?
C5 C6 . 1.40(2) ?
C6 C7 . 1.32(3) ?
C6 H6 . 0.95 ?
C7 C8 . 1.38(3) ?
C7 H7 . 0.95 ?
C8 C9 . 1.39(3) ?
C8 H8 . 0.95 ?
C9 N1 . 1.338(18) ?
C9 H9 . 0.95 ?
C10 C11 . 1.369(18) ?
C10 C15 . 1.398(19) ?
C10 P1 . 1.818(13) ?
C11 C12 . 1.390(19) ?
C11 H11 . 0.95 ?
C12 C13 . 1.41(2) ?
C12 H12 . 0.95 ?
C13 C14 . 1.42(2) ?
C13 H13 . 0.95 ?
C14 C15 . 1.35(2) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C16 C17 . 1.389(17) ?
C16 C21 . 1.40(2) ?
C16 P1 . 1.797(12) ?
C17 C18 . 1.41(2) ?
C17 H17 . 0.95 ?
C18 C19 . 1.38(2) ?
C18 H18 . 0.95 ?
C19 C20 . 1.33(2) ?
C19 H19 . 0.95 ?
C20 C21 . 1.38(2) ?
C20 H20 . 0.95 ?
C21 H21 . 0.95 ?
C22 O4 . 1.41(2) ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 O3 . 1.196(18) ?
C23 O4 . 1.323(17) ?
C23 C24 . 1.475(18) ?
C24 C25 . 1.542(18) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.495(19) ?
C25 P2 . 1.860(13) ?
C25 H25 . 1.0 ?
C26 N2 . 1.325(19) ?
C26 C27 . 1.365(18) ?
C27 C28 . 1.35(2) ?
C27 H27 . 0.95 ?
C28 C29 . 1.34(3) ?
C28 H28 . 0.95 ?
C29 C30 . 1.33(3) ?
C29 H29 . 0.95 ?
C30 N2 . 1.34(2) ?
C30 H30 . 0.95 ?
C31 C36 . 1.38(2) ?
C31 C32 . 1.390(18) ?
C31 P2 . 1.810(15) ?
C32 C33 . 1.41(2) ?
C32 H32 . 0.95 ?
C33 C34 . 1.40(3) ?
C33 H33 . 0.95 ?
C34 C35 . 1.41(2) ?
C34 H34 . 0.95 ?
C35 C36 . 1.39(2) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C37 C38 . 1.39 ?
C37 C42 . 1.39 ?
C37 P2 . 1.849(7) ?
C38 C39 . 1.39 ?
C38 H38 . 0.95 ?
C39 C40 . 1.39 ?
C39 H39 . 0.95 ?
C40 C41 . 1.39 ?
C40 H40 . 0.95 ?
C41 C42 . 1.39 ?
C41 H41 . 0.95 ?
C42 H42 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 Au1 Cl1 . . 176.16(13) ?
P2 Au2 Cl2 . . 177.82(15) ?
O2 C1 H1A . . 109.5 ?
O2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
O2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
O1 C2 O2 . . 124.9(13) ?
O1 C2 C3 . . 124.9(14) ?
O2 C2 C3 . . 110.2(13) ?
C4 C3 C2 . . 109.7(11) ?
C4 C3 H3A . . 109.7 ?
C2 C3 H3A . . 109.7 ?
C4 C3 H3B . . 109.7 ?
C2 C3 H3B . . 109.7 ?
H3A C3 H3B . . 108.2 ?
C3 C4 C5 . . 113.3(12) ?
C3 C4 P1 . . 113.0(8) ?
C5 C4 P1 . . 107.2(8) ?
C3 C4 H4 . . 107.7 ?
C5 C4 H4 . . 107.7 ?
P1 C4 H4 . . 107.7 ?
N1 C5 C6 . . 123.2(14) ?
N1 C5 C4 . . 114.0(12) ?
C6 C5 C4 . . 122.7(13) ?
C7 C6 C5 . . 118.4(18) ?
C7 C6 H6 . . 120.8 ?
C5 C6 H6 . . 120.8 ?
C6 C7 C8 . . 119.7(16) ?
C6 C7 H7 . . 120.1 ?
C8 C7 H7 . . 120.1 ?
C7 C8 C9 . . 119.7(15) ?
C7 C8 H8 . . 120.1 ?
C9 C8 H8 . . 120.1 ?
N1 C9 C8 . . 121.1(16) ?
N1 C9 H9 . . 119.4 ?
C8 C9 H9 . . 119.4 ?
C11 C10 C15 . . 121.1(12) ?
C11 C10 P1 . . 122.6(10) ?
C15 C10 P1 . . 116.2(10) ?
C10 C11 C12 . . 120.5(13) ?
C10 C11 H11 . . 119.7 ?
C12 C11 H11 . . 119.7 ?
C11 C12 C13 . . 118.2(13) ?
C11 C12 H12 . . 120.9 ?
C13 C12 H12 . . 120.9 ?
C12 C13 C14 . . 120.7(13) ?
C12 C13 H13 . . 119.7 ?
C14 C13 H13 . . 119.7 ?
C15 C14 C13 . . 118.9(15) ?
C15 C14 H14 . . 120.6 ?
C13 C14 H14 . . 120.6 ?
C14 C15 C10 . . 120.6(15) ?
C14 C15 H15 . . 119.7 ?
C10 C15 H15 . . 119.7 ?
C17 C16 C21 . . 117.2(11) ?
C17 C16 P1 . . 118.4(10) ?
C21 C16 P1 . . 123.3(10) ?
C16 C17 C18 . . 120.2(13) ?
C16 C17 H17 . . 119.9 ?
C18 C17 H17 . . 119.9 ?
C19 C18 C17 . . 119.7(13) ?
C19 C18 H18 . . 120.2 ?
C17 C18 H18 . . 120.2 ?
C20 C19 C18 . . 120.9(15) ?
C20 C19 H19 . . 119.6 ?
C18 C19 H19 . . 119.6 ?
C19 C20 C21 . . 120.6(17) ?
C19 C20 H20 . . 119.7 ?
C21 C20 H20 . . 119.7 ?
C20 C21 C16 . . 121.1(15) ?
C20 C21 H21 . . 119.5 ?
C16 C21 H21 . . 119.5 ?
O4 C22 H22A . . 109.5 ?
O4 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
O4 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
O3 C23 O4 . . 121.9(13) ?
O3 C23 C24 . . 126.6(13) ?
O4 C23 C24 . . 111.5(12) ?
C23 C24 C25 . . 111.3(11) ?
C23 C24 H24A . . 109.4 ?
C25 C24 H24A . . 109.4 ?
C23 C24 H24B . . 109.4 ?
C25 C24 H24B . . 109.4 ?
H24A C24 H24B . . 108.0 ?
C26 C25 C24 . . 114.5(12) ?
C26 C25 P2 . . 111.9(8) ?
C24 C25 P2 . . 110.0(8) ?
C26 C25 H25 . . 106.6 ?
C24 C25 H25 . . 106.6 ?
P2 C25 H25 . . 106.6 ?
N2 C26 C27 . . 122.5(13) ?
N2 C26 C25 . . 114.4(12) ?
C27 C26 C25 . . 123.0(12) ?
C28 C27 C26 . . 119.5(13) ?
C28 C27 H27 . . 120.2 ?
C26 C27 H27 . . 120.2 ?
C29 C28 C27 . . 118.8(15) ?
C29 C28 H28 . . 120.6 ?
C27 C28 H28 . . 120.6 ?
C30 C29 C28 . . 119.2(15) ?
C30 C29 H29 . . 120.4 ?
C28 C29 H29 . . 120.4 ?
C29 C30 N2 . . 124.3(18) ?
C29 C30 H30 . . 117.9 ?
N2 C30 H30 . . 117.9 ?
C36 C31 C32 . . 120.0(14) ?
C36 C31 P2 . . 120.4(11) ?
C32 C31 P2 . . 119.2(11) ?
C31 C32 C33 . . 120.6(14) ?
C31 C32 H32 . . 119.7 ?
C33 C32 H32 . . 119.7 ?
C34 C33 C32 . . 119.1(15) ?
C34 C33 H33 . . 120.4 ?
C32 C33 H33 . . 120.4 ?
C33 C34 C35 . . 119.5(15) ?
C33 C34 H34 . . 120.3 ?
C35 C34 H34 . . 120.3 ?
C36 C35 C34 . . 120.5(13) ?
C36 C35 H35 . . 119.8 ?
C34 C35 H35 . . 119.8 ?
C31 C36 C35 . . 120.3(14) ?
C31 C36 H36 . . 119.8 ?
C35 C36 H36 . . 119.8 ?
C38 C37 C42 . . 120.0 ?
C38 C37 P2 . . 124.1(5) ?
C42 C37 P2 . . 115.8(5) ?
C39 C38 C37 . . 120.0 ?
C39 C38 H38 . . 120.0 ?
C37 C38 H38 . . 120.0 ?
C38 C39 C40 . . 120.0 ?
C38 C39 H39 . . 120.0 ?
C40 C39 H39 . . 120.0 ?
C41 C40 C39 . . 120.0 ?
C41 C40 H40 . . 120.0 ?
C39 C40 H40 . . 120.0 ?
C40 C41 C42 . . 120.0 ?
C40 C41 H41 . . 120.0 ?
C42 C41 H41 . . 120.0 ?
C41 C42 C37 . . 120.0 ?
C41 C42 H42 . . 120.0 ?
C37 C42 H42 . . 120.0 ?
C5 N1 C9 . . 117.6(13) ?
C26 N2 C30 . . 115.6(14) ?
C2 O2 C1 . . 113.8(14) ?
C23 O4 C22 . . 117.8(13) ?
C16 P1 C10 . . 105.9(6) ?
C16 P1 C4 . . 102.6(5) ?
C10 P1 C4 . . 107.7(6) ?
C16 P1 Au1 . . 111.2(4) ?
C10 P1 Au1 . . 114.8(4) ?
C4 P1 Au1 . . 113.6(5) ?
C31 P2 C37 . . 107.4(6) ?
C31 P2 C25 . . 104.4(7) ?
C37 P2 C25 . . 105.4(5) ?
C31 P2 Au2 . . 113.2(4) ?
C37 P2 Au2 . . 112.2(3) ?
C25 P2 Au2 . . 113.7(5) ?

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

data_leung648s
_database_code_depnum_ccdc_archive 'CCDC 1403568'
_audit_update_record             
;
2015-05-28 deposited with the CCDC.
2015-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_absolute_configuration ad
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H24 Au Cl4 N2 O P'
_chemical_formula_weight         714.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   14.6585(4)
_cell_length_b                   9.3247(2)
_cell_length_c                   19.8149(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.985(2)
_cell_angle_gamma                90.00
_cell_volume                     2639.16(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    8417
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      30.44

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    6.058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1955
_exptl_absorpt_correction_T_max  0.7126
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29774
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         30.52
_reflns_number_total             14989
_reflns_number_gt                11211
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0445P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.023(6)
_refine_ls_number_reflns         14989
_refine_ls_number_parameters     721
_refine_ls_number_restraints     594
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1153
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.035
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.27489(2) 0.68618(3) 0.575123(18) 0.02522(9) Uani 1 1 d . B .
Au2 Au 0.26598(2) 1.29968(3) 0.109302(16) 0.01757(7) Uani 1 1 d . C .
C1 C 0.2098(6) 1.0297(8) 0.5230(4) 0.0236(19) Uani 1 1 d D B .
H33 H 0.2133 1.1325 0.5378 0.028 Uiso 1 1 calc R . .
C2 C 0.1060(6) 0.9780(10) 0.5105(5) 0.029(2) Uani 1 1 d D . .
H2A H 0.0818 0.9919 0.5528 0.034 Uiso 1 1 calc R A 1
H2B H 0.1016 0.8749 0.4982 0.034 Uiso 1 1 calc R A 1
C3 C 0.0480(18) 1.070(2) 0.449(2) 0.027(5) Uani 0.48(6) 1 d PDU B 1
C4 C -0.034(2) 0.856(3) 0.3902(17) 0.049(7) Uani 0.48(6) 1 d PDU B 1
H4A H 0.0243 0.8132 0.3824 0.073 Uiso 0.48(6) 1 calc PR B 1
H4B H -0.0847 0.8377 0.3498 0.073 Uiso 0.48(6) 1 calc PR B 1
H4C H -0.0489 0.8131 0.4314 0.073 Uiso 0.48(6) 1 calc PR B 1
C5 C -0.0754(17) 1.093(3) 0.3436(14) 0.025(6) Uani 0.48(6) 1 d PDU B 1
H5A H -0.0429 1.0968 0.3055 0.037 Uiso 0.48(6) 1 calc PR B 1
H5B H -0.0829 1.1910 0.3599 0.037 Uiso 0.48(6) 1 calc PR B 1
H5C H -0.1372 1.0494 0.3274 0.037 Uiso 0.48(6) 1 calc PR B 1
N1 N -0.021(2) 1.009(2) 0.4002(16) 0.028(5) Uani 0.48(6) 1 d PDU B 1
O1 O 0.0752(18) 1.192(3) 0.4400(14) 0.036(5) Uani 0.48(6) 1 d PDU B 1
C3A C 0.0448(15) 1.065(2) 0.4537(18) 0.024(4) Uani 0.52(6) 1 d PDU B 2
C4A C -0.0508(15) 0.845(2) 0.4101(15) 0.029(5) Uani 0.52(6) 1 d PDU B 2
H4A1 H 0.0056 0.7872 0.4131 0.043 Uiso 0.52(6) 1 calc PR B 2
H4A2 H -0.0964 0.8224 0.3672 0.043 Uiso 0.52(6) 1 calc PR B 2
H4A3 H -0.0781 0.8244 0.4499 0.043 Uiso 0.52(6) 1 calc PR B 2
C5A C -0.0880(18) 1.070(3) 0.3533(12) 0.030(6) Uani 0.52(6) 1 d PDU B 2
H5A1 H -0.0606 1.1630 0.3459 0.045 Uiso 0.52(6) 1 calc PR B 2
H5A2 H -0.1493 1.0852 0.3642 0.045 Uiso 0.52(6) 1 calc PR B 2
H5A3 H -0.0957 1.0121 0.3111 0.045 Uiso 0.52(6) 1 calc PR B 2
N1A N -0.0266(18) 0.996(2) 0.4104(13) 0.021(4) Uani 0.52(6) 1 d PDU B 2
O1A O 0.0515(17) 1.1976(19) 0.4518(10) 0.024(4) Uani 0.52(6) 1 d PDU B 2
C6 C 0.2459(6) 1.0163(8) 0.4561(5) 0.0246(19) Uani 1 1 d . . .
C7 C 0.2926(6) 1.1276(10) 0.4338(4) 0.028(2) Uani 1 1 d . B .
H7 H 0.2990 1.2172 0.4572 0.034 Uiso 1 1 calc R . .
C8 C 0.3304(7) 1.1065(10) 0.3759(5) 0.033(2) Uani 1 1 d . . .
H8 H 0.3637 1.1812 0.3592 0.040 Uiso 1 1 calc R B .
C9 C 0.3185(7) 0.9745(12) 0.3432(5) 0.041(3) Uani 1 1 d . B .
H9 H 0.3448 0.9556 0.3044 0.049 Uiso 1 1 calc R . .
C10 C 0.2672(7) 0.8702(11) 0.3683(5) 0.036(2) Uani 1 1 d . . .
H10 H 0.2565 0.7815 0.3442 0.043 Uiso 1 1 calc R B .
C11 C 0.2609(6) 0.9871(9) 0.6715(4) 0.0220(18) Uani 1 1 d . B .
C12 C 0.2603(5) 0.8869(9) 0.7241(4) 0.0236(18) Uani 1 1 d . . .
H12 H 0.2693 0.7879 0.7161 0.028 Uiso 1 1 calc R . .
C13 C 0.2464(6) 0.9324(11) 0.7885(5) 0.033(2) Uani 1 1 d . . .
H13 H 0.2483 0.8652 0.8248 0.039 Uiso 1 1 calc R . .
C14 C 0.2297(6) 1.0772(10) 0.7989(5) 0.028(2) Uani 1 1 d . . .
H14 H 0.2191 1.1090 0.8420 0.033 Uiso 1 1 calc R . .
C15 C 0.2288(6) 1.1729(10) 0.7466(5) 0.0282(19) Uani 1 1 d . . .
H15 H 0.2169 1.2713 0.7536 0.034 Uiso 1 1 calc R . .
C16 C 0.2447(6) 1.1299(9) 0.6837(5) 0.0256(19) Uani 1 1 d . . .
H16 H 0.2445 1.1989 0.6485 0.031 Uiso 1 1 calc R . .
C17 C 0.4022(6) 0.9864(9) 0.5872(4) 0.0223(18) Uani 1 1 d . B .
C18 C 0.4335(7) 1.1228(10) 0.6088(5) 0.035(2) Uani 1 1 d . . .
H18 H 0.3953 1.1840 0.6292 0.042 Uiso 1 1 calc R . .
C19 C 0.5184(7) 1.1694(11) 0.6011(5) 0.040(2) Uani 1 1 d . . .
H19 H 0.5411 1.2609 0.6181 0.049 Uiso 1 1 calc R . .
C20 C 0.5720(7) 1.0822(11) 0.5679(5) 0.039(2) Uani 1 1 d . . .
H20 H 0.6311 1.1150 0.5621 0.046 Uiso 1 1 calc R . .
C21 C 0.5404(7) 0.9501(11) 0.5438(6) 0.038(2) Uani 1 1 d . . .
H21 H 0.5762 0.8925 0.5198 0.046 Uiso 1 1 calc R . .
C22 C 0.4559(7) 0.9007(10) 0.5546(5) 0.035(2) Uani 1 1 d . . .
H22 H 0.4347 0.8073 0.5394 0.041 Uiso 1 1 calc R . .
C23 C 0.2695(5) 0.9577(8) 0.0445(4) 0.0138(15) Uani 1 1 d . C .
H23 H 0.2871 0.8564 0.0580 0.017 Uiso 1 1 calc R . .
C24 C 0.3439(5) 1.0201(8) 0.0084(4) 0.0162(16) Uani 1 1 d . . .
H24A H 0.3177 1.1050 -0.0193 0.019 Uiso 1 1 calc R . .
H24B H 0.3990 1.0519 0.0440 0.019 Uiso 1 1 calc R . .
C25 C 0.3743(5) 0.9116(9) -0.0380(4) 0.0210(17) Uani 1 1 d . . .
C26 C 0.4680(7) 0.8563(11) -0.1200(5) 0.040(3) Uani 1 1 d . . .
H26A H 0.5289 0.8160 -0.0973 0.060 Uiso 1 1 calc R . .
H26B H 0.4738 0.9081 -0.1619 0.060 Uiso 1 1 calc R . .
H26C H 0.4223 0.7786 -0.1325 0.060 Uiso 1 1 calc R . .
C27 C 0.4740(8) 1.1030(12) -0.0722(7) 0.054(3) Uani 1 1 d . . .
H27A H 0.4259 1.1712 -0.0657 0.081 Uiso 1 1 calc R . .
H27B H 0.4914 1.1227 -0.1162 0.081 Uiso 1 1 calc R . .
H27C H 0.5293 1.1129 -0.0341 0.081 Uiso 1 1 calc R . .
C28 C 0.1708(5) 0.9577(8) -0.0010(4) 0.0183(16) Uani 1 1 d . . .
C29 C 0.1136(6) 0.8394(9) -0.0039(5) 0.031(2) Uani 1 1 d . . .
H29 H 0.1360 0.7541 0.0204 0.037 Uiso 1 1 calc R . .
C30 C 0.0254(7) 0.8473(11) -0.0419(6) 0.043(3) Uani 1 1 d . . .
H30 H -0.0154 0.7674 -0.0443 0.052 Uiso 1 1 calc R . .
C31 C -0.0056(6) 0.9723(12) -0.0775(5) 0.039(3) Uani 1 1 d . . .
H31 H -0.0680 0.9806 -0.1039 0.047 Uiso 1 1 calc R . .
C32 C 0.0559(6) 1.0827(11) -0.0734(5) 0.036(2) Uani 1 1 d . . .
H32 H 0.0364 1.1660 -0.1003 0.043 Uiso 1 1 calc R . .
C33 C 0.1780(7) 0.9898(15) 0.1603(5) 0.021(2) Uani 0.725(15) 1 d PDU C 1
C34 C 0.1754(12) 0.8479(16) 0.1807(10) 0.027(3) Uani 0.725(15) 1 d PDU C 1
H34 H 0.2254 0.7861 0.1766 0.032 Uiso 0.725(15) 1 calc PR C 1
C35 C 0.1035(12) 0.7937(15) 0.2065(10) 0.028(3) Uani 0.725(15) 1 d PDU C 1
H35 H 0.1047 0.6964 0.2210 0.034 Uiso 0.725(15) 1 calc PR C 1
C36 C 0.0291(10) 0.8809(15) 0.2115(8) 0.039(3) Uani 0.725(15) 1 d PDU C 1
H36 H -0.0215 0.8435 0.2288 0.046 Uiso 0.725(15) 1 calc PR C 1
C37 C 0.0287(10) 1.0228(15) 0.1913(8) 0.039(3) Uani 0.725(15) 1 d PDU C 1
H37 H -0.0235 1.0820 0.1929 0.047 Uiso 0.725(15) 1 calc PR C 1
C38 C 0.1053(9) 1.0798(15) 0.1684(8) 0.031(3) Uani 0.725(15) 1 d PDU C 1
H38 H 0.1075 1.1793 0.1584 0.037 Uiso 0.725(15) 1 calc PR C 1
C33A C 0.1903(11) 0.988(3) 0.1706(8) 0.013(4) Uani 0.275(15) 1 d PDU C 2
C34A C 0.181(3) 0.842(3) 0.177(2) 0.019(5) Uani 0.275(15) 1 d PDU C 2
H34A H 0.2192 0.7781 0.1579 0.022 Uiso 0.275(15) 1 calc PR C 2
C35A C 0.117(3) 0.788(3) 0.212(3) 0.022(5) Uani 0.275(15) 1 d PDU C 2
H35A H 0.1085 0.6877 0.2144 0.026 Uiso 0.275(15) 1 calc PR C 2
C36A C 0.066(2) 0.882(3) 0.2424(16) 0.022(4) Uani 0.275(15) 1 d PDU C 2
H36A H 0.0254 0.8447 0.2695 0.026 Uiso 0.275(15) 1 calc PR C 2
C37A C 0.072(2) 1.028(3) 0.2343(17) 0.029(4) Uani 0.275(15) 1 d PDU C 2
H37A H 0.0336 1.0914 0.2536 0.034 Uiso 0.275(15) 1 calc PR C 2
C38A C 0.1351(19) 1.083(3) 0.1972(15) 0.018(4) Uani 0.275(15) 1 d PDU C 2
H38A H 0.1400 1.1834 0.1905 0.021 Uiso 0.275(15) 1 calc PR C 2
C39 C 0.3873(5) 1.0125(9) 0.1818(4) 0.0180(16) Uani 1 1 d . C .
C40 C 0.4209(6) 0.8726(9) 0.1860(5) 0.0256(19) Uani 1 1 d . . .
H40 H 0.3867 0.7998 0.1576 0.031 Uiso 1 1 calc R . .
C41 C 0.5056(6) 0.8392(10) 0.2324(5) 0.032(2) Uani 1 1 d . . .
H41 H 0.5289 0.7438 0.2352 0.038 Uiso 1 1 calc R . .
C42 C 0.5549(6) 0.9444(11) 0.2738(5) 0.037(2) Uani 1 1 d . . .
H42 H 0.6124 0.9213 0.3048 0.044 Uiso 1 1 calc R . .
C43 C 0.5216(6) 1.0829(11) 0.2706(5) 0.038(2) Uani 1 1 d . . .
H43 H 0.5559 1.1546 0.2998 0.045 Uiso 1 1 calc R . .
C44 C 0.4381(6) 1.1182(10) 0.2247(5) 0.029(2) Uani 1 1 d . . .
H44 H 0.4155 1.2140 0.2225 0.035 Uiso 1 1 calc R . .
C46 C 0.1059(7) 0.4258(12) 0.3401(5) 0.045(3) Uani 1 1 d . . .
H46 H 0.1071 0.3374 0.3689 0.054 Uiso 1 1 calc R . .
Cl1 Cl 0.27382(17) 0.4409(3) 0.56219(14) 0.0394(7) Uani 1 1 d . . .
Cl2 Cl 0.26969(16) 1.5444(3) 0.09804(15) 0.0331(6) Uani 1 1 d . . .
C45 C 0.7246(7) 1.0052(12) 0.0943(5) 0.023(3) Uani 0.669(6) 1 d PDU D 1
H45 H 0.7274 1.0863 0.0617 0.027 Uiso 0.669(6) 1 calc PR D 1
Cl3 Cl 0.7854(4) 0.8595(5) 0.0716(3) 0.0246(11) Uani 0.669(6) 1 d PDU D 1
Cl4 Cl 0.7700(3) 1.0620(4) 0.17843(18) 0.0368(11) Uani 0.669(6) 1 d PDU D 1
Cl5 Cl 0.6067(3) 0.9534(4) 0.0860(3) 0.0579(15) Uani 0.669(6) 1 d PDU D 1
C45A C 0.7626(12) 1.023(2) 0.1077(12) 0.039(7) Uani 0.331(6) 1 d PDU D 2
H45A H 0.7348 1.0809 0.0658 0.047 Uiso 0.331(6) 1 calc PR D 2
Cl3A Cl 0.7968(13) 0.860(2) 0.0804(11) 0.092(8) Uani 0.331(6) 1 d PDU D 2
Cl4A Cl 0.8597(8) 1.1117(13) 0.1535(6) 0.086(4) Uani 0.331(6) 1 d PDU D 2
Cl5A Cl 0.6798(8) 1.0074(12) 0.1573(6) 0.080(4) Uani 0.331(6) 1 d PDU D 2
Cl6 Cl 0.1365(2) 0.5703(4) 0.39502(16) 0.0664(9) Uani 1 1 d . . .
Cl7 Cl 0.1872(3) 0.4051(4) 0.28886(19) 0.0722(10) Uani 1 1 d . . .
Cl8 Cl -0.0070(2) 0.4464(4) 0.28875(18) 0.0672(10) Uani 1 1 d . . .
N2 N 0.2320(5) 0.8869(8) 0.4243(4) 0.0301(18) Uani 1 1 d . B .
N3 N 0.4369(5) 0.9543(8) -0.0730(4) 0.0288(17) Uani 1 1 d . . .
N4 N 0.1419(5) 1.0799(8) -0.0337(4) 0.0248(16) Uani 1 1 d . . .
O2 O 0.3398(4) 0.7903(8) -0.0446(3) 0.0316(14) Uani 1 1 d . . .
P1 P 0.28520(16) 0.9232(3) 0.59014(13) 0.0198(5) Uani 1 1 d . . .
P2 P 0.27375(15) 1.0622(3) 0.12430(13) 0.0159(5) Uani 1 1 d 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 P1 2.231(3) . ?
Au1 Cl1 2.301(3) . ?
Au2 P2 2.234(3) . ?
Au2 Cl2 2.295(3) . ?
C1 C6 1.540(13) . ?
C1 C2 1.561(12) . ?
C1 P1 1.821(8) . ?
C1 H33 1.0000 . ?
C2 C3A 1.51(2) . ?
C2 C3 1.57(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O1 1.234(18) . ?
C3 N1 1.362(15) . ?
C4 N1 1.446(18) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.454(17) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C3A O1A 1.243(16) . ?
C3A N1A 1.357(14) . ?
C4A N1A 1.449(17) . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A N1A 1.453(16) . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6 N2 1.355(10) . ?
C6 C7 1.369(12) . ?
C7 C8 1.397(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(15) . ?
C9 H9 0.9500 . ?
C10 N2 1.333(12) . ?
C10 H10 0.9500 . ?
C11 C16 1.383(12) . ?
C11 C12 1.402(12) . ?
C11 P1 1.827(9) . ?
C12 C13 1.403(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.366(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(12) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.380(13) . ?
C17 C18 1.386(12) . ?
C17 P1 1.827(9) . ?
C18 C19 1.360(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.364(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(14) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.523(10) . ?
C23 C24 1.546(10) . ?
C23 P2 1.846(8) . ?
C23 H23 1.0000 . ?
C24 C25 1.501(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O2 1.234(10) . ?
C25 N3 1.329(11) . ?
C26 N3 1.450(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 N3 1.488(13) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N4 1.332(10) . ?
C28 C29 1.379(11) . ?
C29 C30 1.343(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.359(13) . ?
C31 H31 0.9500 . ?
C32 N4 1.327(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(13) . ?
C33 C38 1.394(14) . ?
C33 P2 1.839(10) . ?
C34 C35 1.368(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(16) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(18) . ?
C36 H36 0.9500 . ?
C37 C38 1.408(16) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C33A C34A 1.380(18) . ?
C33A C38A 1.380(19) . ?
C33A P2 1.823(16) . ?
C34A C35A 1.372(18) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.38(2) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.38(2) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.40(2) . ?
C37A H37A 0.9500 . ?
C38A H38A 0.9500 . ?
C39 C40 1.391(11) . ?
C39 C44 1.402(12) . ?
C39 P2 1.852(8) . ?
C40 C41 1.403(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(12) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C46 Cl6 1.727(12) . ?
C46 Cl7 1.741(12) . ?
C46 Cl8 1.748(10) . ?
C46 H46 1.0000 . ?
C45 Cl4 1.734(10) . ?
C45 Cl3 1.738(9) . ?
C45 Cl5 1.767(10) . ?
C45 H45 1.0000 . ?
C45A Cl4A 1.720(14) . ?
C45A Cl3A 1.727(14) . ?
C45A Cl5A 1.730(14) . ?
C45A H45A 1.0000 . ?

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
P1 Au1 Cl1 176.56(9) . . ?
P2 Au2 Cl2 175.69(8) . . ?
C6 C1 C2 110.4(7) . . ?
C6 C1 P1 108.4(6) . . ?
C2 C1 P1 111.0(6) . . ?
C6 C1 H33 109.0 . . ?
C2 C1 H33 109.0 . . ?
P1 C1 H33 109.0 . . ?
C3A C2 C1 110.4(12) . . ?
C3A C2 C3 4(3) . . ?
C1 C2 C3 107.2(14) . . ?
C3A C2 H2A 107.2 . . ?
C1 C2 H2A 110.3 . . ?
C3 C2 H2A 110.3 . . ?
C3A C2 H2B 110.1 . . ?
C1 C2 H2B 110.3 . . ?
C3 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
O1 C3 N1 119(2) . . ?
O1 C3 C2 118.9(14) . . ?
N1 C3 C2 120.9(16) . . ?
C3 N1 C4 124.1(18) . . ?
C3 N1 C5 121.2(15) . . ?
C4 N1 C5 113.5(16) . . ?
O1A C3A N1A 120.4(13) . . ?
O1A C3A C2 121.4(14) . . ?
N1A C3A C2 117.6(15) . . ?
N1A C4A H4A1 109.5 . . ?
N1A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
N1A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
N1A C5A H5A1 109.5 . . ?
N1A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
N1A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C3A N1A C4A 127.9(14) . . ?
C3A N1A C5A 121.5(14) . . ?
C4A N1A C5A 110.5(13) . . ?
N2 C6 C7 123.9(9) . . ?
N2 C6 C1 115.4(7) . . ?
C7 C6 C1 120.6(7) . . ?
C6 C7 C8 118.6(8) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 118.5(9) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C8 C9 C10 118.5(9) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 123.9(9) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C16 C11 C12 118.7(8) . . ?
C16 C11 P1 123.0(7) . . ?
C12 C11 P1 118.3(6) . . ?
C11 C12 C13 120.1(8) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 119.5(9) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 119.5(9) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.4(9) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C11 120.7(8) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C22 C17 C18 119.5(9) . . ?
C22 C17 P1 117.8(7) . . ?
C18 C17 P1 122.3(7) . . ?
C19 C18 C17 120.4(9) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.6(9) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.6(10) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 119.5(10) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C17 C22 C21 120.3(9) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C28 C23 C24 113.7(6) . . ?
C28 C23 P2 110.6(5) . . ?
C24 C23 P2 107.8(5) . . ?
C28 C23 H23 108.2 . . ?
C24 C23 H23 108.2 . . ?
P2 C23 H23 108.2 . . ?
C25 C24 C23 111.6(6) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
O2 C25 N3 122.3(8) . . ?
O2 C25 C24 120.8(7) . . ?
N3 C25 C24 116.9(7) . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 C29 122.7(7) . . ?
N4 C28 C23 116.3(6) . . ?
C29 C28 C23 120.8(7) . . ?
C30 C29 C28 118.6(8) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C29 C30 C31 119.7(8) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 118.0(8) . . ?
C32 C31 H31 121.0 . . ?
C30 C31 H31 121.0 . . ?
N4 C32 C31 123.4(9) . . ?
N4 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C34 C33 C38 118.0(10) . . ?
C34 C33 P2 122.5(10) . . ?
C38 C33 P2 119.6(10) . . ?
C35 C34 C33 122.4(12) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C34 C35 C36 119.7(12) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C37 119.7(12) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 120.2(12) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 119.7(12) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C34A C33A C38A 121.5(17) . . ?
C34A C33A P2 121(2) . . ?
C38A C33A P2 117.7(18) . . ?
C35A C34A C33A 120(2) . . ?
C35A C34A H34A 120.1 . . ?
C33A C34A H34A 120.1 . . ?
C34A C35A C36A 120(2) . . ?
C34A C35A H35A 120.2 . . ?
C36A C35A H35A 120.2 . . ?
C37A C36A C35A 121.2(19) . . ?
C37A C36A H36A 119.4 . . ?
C35A C36A H36A 119.4 . . ?
C36A C37A C38A 119(2) . . ?
C36A C37A H37A 120.4 . . ?
C38A C37A H37A 120.4 . . ?
C33A C38A C37A 118.6(18) . . ?
C33A C38A H38A 120.7 . . ?
C37A C38A H38A 120.7 . . ?
C40 C39 C44 119.4(7) . . ?
C40 C39 P2 121.9(6) . . ?
C44 C39 P2 118.6(6) . . ?
C39 C40 C41 119.8(8) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 120.1(9) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 120.5(8) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C44 120.2(9) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C39 120.0(9) . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
Cl6 C46 Cl7 109.8(6) . . ?
Cl6 C46 Cl8 111.0(6) . . ?
Cl7 C46 Cl8 110.8(6) . . ?
Cl6 C46 H46 108.4 . . ?
Cl7 C46 H46 108.4 . . ?
Cl8 C46 H46 108.4 . . ?
Cl4 C45 Cl3 112.2(6) . . ?
Cl4 C45 Cl5 109.2(6) . . ?
Cl3 C45 Cl5 108.1(6) . . ?
Cl4 C45 H45 109.1 . . ?
Cl3 C45 H45 109.1 . . ?
Cl5 C45 H45 109.1 . . ?
Cl4A C45A Cl3A 109.0(11) . . ?
Cl4A C45A Cl5A 110.1(11) . . ?
Cl3A C45A Cl5A 113.3(12) . . ?
Cl4A C45A H45A 108.1 . . ?
Cl3A C45A H45A 108.1 . . ?
Cl5A C45A H45A 108.1 . . ?
C10 N2 C6 116.5(8) . . ?
C25 N3 C26 120.0(8) . . ?
C25 N3 C27 124.6(8) . . ?
C26 N3 C27 115.3(8) . . ?
C32 N4 C28 117.4(7) . . ?
C1 P1 C11 105.0(4) . . ?
C1 P1 C17 102.7(4) . . ?
C11 P1 C17 107.1(4) . . ?
C1 P1 Au1 115.5(3) . . ?
C11 P1 Au1 114.8(3) . . ?
C17 P1 Au1 110.6(3) . . ?
C33A P2 C33 7.5(6) . . ?
C33A P2 C23 109.5(8) . . ?
C33 P2 C23 104.9(4) . . ?
C33A P2 C39 102.0(6) . . ?
C33 P2 C39 109.2(5) . . ?
C23 P2 C39 104.3(4) . . ?
C33A P2 Au2 115.0(10) . . ?
C33 P2 Au2 113.3(5) . . ?
C23 P2 Au2 114.7(3) . . ?
C39 P2 Au2 110.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.793
_refine_diff_density_min         -2.450
_refine_diff_density_rms         0.258
