# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2Rh

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H54 Al Cl P Rh'
_chemical_formula_sum            'C41 H54 Al Cl P Rh'
_chemical_formula_weight         743.15
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5935(14)
_cell_length_b                   12.8808(17)
_cell_length_c                   14.3137(18)
_cell_angle_alpha                80.717(6)
_cell_angle_beta                 72.804(5)
_cell_angle_gamma                68.413(5)
_cell_volume                     1895.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    3321
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      21.49
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_absorpt_correction_T_min  0.9526
_exptl_absorpt_correction_T_max  0.9759

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

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_number            16245
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         21.56
_diffrn_reflns_theta_full        21.56
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_reflns_number_total             4314
_reflns_number_gt                3451
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_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)+(0.0269P)²+1.2342P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4314
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.068

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0651(4) 0.6873(3) 0.7517(3) 0.0269(11) Uani 1 1 d . . .
C2 C 0.0044(4) 0.8151(4) 0.7428(4) 0.0448(14) Uani 1 1 d . . .
H2A H -0.0794 0.8353 0.7291 0.067 Uiso 1 1 calc R . .
H2B H 0.0606 0.8456 0.6894 0.067 Uiso 1 1 calc R . .
H2C H -0.0068 0.846 0.8044 0.067 Uiso 1 1 calc R . .
C3 C -0.0332(4) 0.6434(4) 0.8287(3) 0.0384(13) Uani 1 1 d . . .
H3A H -0.0511 0.6742 0.8918 0.058 Uiso 1 1 calc R . .
H3B H 0.0017 0.5616 0.8355 0.058 Uiso 1 1 calc R . .
H3C H -0.1128 0.6665 0.808 0.058 Uiso 1 1 calc R . .
C4 C 0.0807(4) 0.6425(5) 0.6545(3) 0.0506(15) Uani 1 1 d . . .
H4A H -0.0032 0.6661 0.6402 0.076 Uiso 1 1 calc R . .
H4B H 0.1166 0.5606 0.659 0.076 Uiso 1 1 calc R . .
H4C H 0.1388 0.672 0.6019 0.076 Uiso 1 1 calc R . .
C5 C 0.3016(4) 0.4808(3) 0.8435(3) 0.0248(11) Uani 1 1 d . . .
C6 C 0.2199(4) 0.4577(4) 0.9444(3) 0.0353(12) Uani 1 1 d . . .
H6A H 0.2531 0.3782 0.9643 0.053 Uiso 1 1 calc R . .
H6B H 0.1308 0.4777 0.9415 0.053 Uiso 1 1 calc R . .
H6C H 0.2233 0.5026 0.9921 0.053 Uiso 1 1 calc R . .
C7 C 0.3080(5) 0.3972(4) 0.7748(3) 0.0386(13) Uani 1 1 d . . .
H7A H 0.3362 0.3211 0.8044 0.058 Uiso 1 1 calc R . .
H7B H 0.369 0.403 0.7117 0.058 Uiso 1 1 calc R . .
H7C H 0.2228 0.4145 0.7645 0.058 Uiso 1 1 calc R . .
C8 C 0.4383(4) 0.4522(4) 0.8533(3) 0.0420(13) Uani 1 1 d . . .
H8A H 0.4373 0.4994 0.901 0.063 Uiso 1 1 calc R . .
H8B H 0.4939 0.4655 0.7895 0.063 Uiso 1 1 calc R . .
H8C H 0.4711 0.3733 0.8755 0.063 Uiso 1 1 calc R . .
C9 C 0.2922(4) 0.7493(3) 0.8294(3) 0.0193(10) Uani 1 1 d . . .
C10 C 0.2790(4) 0.7613(3) 0.9240(3) 0.0202(10) Uani 1 1 d . . .
H10 H 0.3259 0.8022 0.9364 0.024 Uiso 1 1 calc R . .
C11 C 0.2002(4) 0.7184(3) 1.0101(3) 0.0208(10) Uani 1 1 d . . .
C12 C 0.2460(4) 0.6733(4) 1.0926(3) 0.0316(12) Uani 1 1 d . . .
H12 H 0.3292 0.6701 1.0923 0.038 Uiso 1 1 calc R . .
C13 C 0.1733(5) 0.6329(4) 1.1749(3) 0.0417(13) Uani 1 1 d . . .
H13 H 0.2073 0.6008 1.2298 0.05 Uiso 1 1 calc R . .
C14 C 0.0515(5) 0.6396(4) 1.1769(4) 0.0437(14) Uani 1 1 d . . .
H14 H 0.0008 0.6124 1.2335 0.052 Uiso 1 1 calc R . .
C15 C 0.0029(4) 0.6858(4) 1.0967(4) 0.0360(13) Uani 1 1 d . . .
H15 H -0.0815 0.691 1.0983 0.043 Uiso 1 1 calc R . .
C16 C 0.0770(4) 0.7245(3) 1.0143(3) 0.0264(11) Uani 1 1 d . . .
H16 H 0.0428 0.7559 0.9594 0.032 Uiso 1 1 calc R . .
C17 C 0.2512(4) 0.9379(3) 0.6960(3) 0.0212(10) Uani 1 1 d . . .
C18 C 0.1466(4) 1.0061(3) 0.7657(3) 0.0252(11) Uani 1 1 d . . .
C19 C 0.0391(4) 1.0792(4) 0.7374(3) 0.0315(12) Uani 1 1 d . . .
H19 H -0.03 1.1236 0.7852 0.038 Uiso 1 1 calc R . .
C20 C 0.0281(4) 1.0904(4) 0.6431(4) 0.0349(12) Uani 1 1 d . . .
C21 C 0.1322(4) 1.0282(4) 0.5749(3) 0.0313(12) Uani 1 1 d . . .
H21 H 0.1282 1.037 0.5086 0.038 Uiso 1 1 calc R . .
C22 C 0.2436(4) 0.9527(4) 0.5987(3) 0.0248(11) Uani 1 1 d . . .
C23 C 0.1452(4) 1.0088(4) 0.8719(3) 0.0328(12) Uani 1 1 d . . .
H23A H 0.0982 1.085 0.8935 0.049 Uiso 1 1 calc R . .
H23B H 0.2335 0.9854 0.8775 0.049 Uiso 1 1 calc R . .
H23C H 0.1029 0.9578 0.913 0.049 Uiso 1 1 calc R . .
C24 C -0.0932(4) 1.1670(4) 0.6150(4) 0.0551(15) Uani 1 1 d . . .
H24A H -0.0811 1.1655 0.5444 0.083 Uiso 1 1 calc R . .
H24B H -0.112 1.2435 0.6314 0.083 Uiso 1 1 calc R . .
H24C H -0.165 1.1413 0.6509 0.083 Uiso 1 1 calc R . .
C25 C 0.3487(4) 0.8918(4) 0.5145(3) 0.0386(13) Uani 1 1 d . . .
H25A H 0.4319 0.8894 0.5199 0.058 Uiso 1 1 calc R . .
H25B H 0.3335 0.9311 0.4524 0.058 Uiso 1 1 calc R . .
H25C H 0.3488 0.8153 0.5166 0.058 Uiso 1 1 calc R . .
C26 C 0.4708(4) 0.8827(3) 0.7929(3) 0.0185(10) Uani 1 1 d . . .
C27 C 0.4721(4) 0.9940(4) 0.7738(3) 0.0249(11) Uani 1 1 d . . .
C28 C 0.5434(4) 1.0280(4) 0.8171(3) 0.0297(12) Uani 1 1 d . . .
H28 H 0.5423 1.103 0.8039 0.036 Uiso 1 1 calc R . .
C29 C 0.6160(4) 0.9588(4) 0.8784(3) 0.0314(12) Uani 1 1 d . . .
C30 C 0.6194(4) 0.8491(4) 0.8929(3) 0.0294(12) Uani 1 1 d . . .
H30 H 0.6709 0.7989 0.9329 0.035 Uiso 1 1 calc R . .
C31 C 0.5506(4) 0.8092(3) 0.8514(3) 0.0233(11) Uani 1 1 d . . .
C32 C 0.4026(4) 1.0801(4) 0.7048(3) 0.0353(12) Uani 1 1 d . . .
H32A H 0.3104 1.1079 0.7364 0.053 Uiso 1 1 calc R . .
H32B H 0.4172 1.0454 0.6443 0.053 Uiso 1 1 calc R . .
H32C H 0.4355 1.1426 0.6892 0.053 Uiso 1 1 calc R . .
C33 C 0.6916(4) 0.9990(4) 0.9254(4) 0.0468(14) Uani 1 1 d . . .
H33A H 0.6327 1.0468 0.9786 0.07 Uiso 1 1 calc R . .
H33B H 0.7383 1.0418 0.8763 0.07 Uiso 1 1 calc R . .
H33C H 0.7528 0.9345 0.9518 0.07 Uiso 1 1 calc R . .
C34 C 0.5748(4) 0.6843(3) 0.8672(3) 0.0284(11) Uani 1 1 d . . .
H34A H 0.6662 0.6443 0.8629 0.043 Uiso 1 1 calc R . .
H34B H 0.5503 0.6598 0.8169 0.043 Uiso 1 1 calc R . .
H34C H 0.5237 0.6682 0.9322 0.043 Uiso 1 1 calc R . .
C35 C 0.6735(4) 0.7785(4) 0.5507(3) 0.0329(12) Uani 1 1 d . . .
H35 H 0.6187 0.8544 0.5509 0.039 Uiso 1 1 calc R . .
C36 C 0.7086(4) 0.7117(4) 0.6301(3) 0.0274(11) Uani 1 1 d . . .
H36 H 0.6821 0.7318 0.6961 0.033 Uiso 1 1 calc R . .
C37 C 0.7406(4) 0.7059(4) 0.4621(3) 0.0379(13) Uani 1 1 d . . .
H37 H 0.7462 0.7454 0.3956 0.045 Uiso 1 1 calc R . .
C38 C 0.8676(4) 0.6349(4) 0.4880(3) 0.0340(12) Uani 1 1 d . . .
H38A H 0.9192 0.5716 0.4453 0.041 Uiso 1 1 calc R . .
H38B H 0.9203 0.6797 0.4899 0.041 Uiso 1 1 calc R . .
C39 C 0.7988(4) 0.5987(4) 0.5902(3) 0.0321(12) Uani 1 1 d . . .
H39 H 0.8542 0.5472 0.6323 0.038 Uiso 1 1 calc R . .
C40 C 0.6702(4) 0.6214(4) 0.4876(4) 0.0396(13) Uani 1 1 d . . .
H40 H 0.6125 0.6155 0.4551 0.047 Uiso 1 1 calc R . .
C41 C 0.7061(4) 0.5568(4) 0.5654(3) 0.0344(12) Uani 1 1 d . . .
H41 H 0.6785 0.4965 0.5982 0.041 Uiso 1 1 calc R . .
Al1 Al 0.23733(11) 0.63753(10) 0.78361(9) 0.0214(3) Uani 1 1 d . . .
P1 P 0.38547(10) 0.82476(9) 0.73639(8) 0.0196(3) Uani 1 1 d . . .
Cl1 Cl 0.38206(10) 0.61431(10) 0.62959(7) 0.0319(3) Uani 1 1 d . . .
Rh1 Rh 0.53562(3) 0.70120(3) 0.61904(2) 0.02280(14) Uani 1 1 d . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C4 1.528(6) . ?
C1 C2 1.534(6) . ?
C1 C3 1.537(6) . ?
C1 Al1 2.028(4) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C6 1.526(6) . ?
C5 C8 1.534(6) . ?
C5 C7 1.540(6) . ?
C5 Al1 2.020(4) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.345(5) . ?
C9 P1 1.842(4) . ?
C9 Al1 2.033(4) . ?
C10 C11 1.463(5) . ?
C10 H10 0.95 . ?
C11 C16 1.386(6) . ?
C11 C12 1.391(6) . ?
C12 C13 1.380(6) . ?
C12 H12 0.95 . ?
C13 C14 1.374(7) . ?
C13 H13 0.95 . ?
C14 C15 1.380(6) . ?
C14 H14 0.95 . ?
C15 C16 1.380(6) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C17 C22 1.400(5) . ?
C17 C18 1.421(5) . ?
C17 P1 1.864(4) . ?
C18 C19 1.385(6) . ?
C18 C23 1.521(6) . ?
C19 C20 1.372(6) . ?
C19 H19 0.95 . ?
C20 C21 1.377(6) . ?
C20 C24 1.516(6) . ?
C21 C22 1.400(6) . ?
C21 H21 0.95 . ?
C22 C25 1.511(6) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C31 1.418(5) . ?
C26 C27 1.421(6) . ?
C26 P1 1.844(4) . ?
C27 C28 1.383(6) . ?
C27 C32 1.522(6) . ?
C28 C29 1.380(6) . ?
C28 H28 0.95 . ?
C29 C30 1.381(6) . ?
C29 C33 1.513(6) . ?
C30 C31 1.391(6) . ?
C30 H30 0.95 . ?
C31 C34 1.518(6) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 C36 1.377(6) . ?
C35 C37 1.534(6) . ?
C35 Rh1 2.106(4) . ?
C35 H35 0.95 . ?
C36 C39 1.528(6) . ?
C36 Rh1 2.112(4) . ?
C36 H36 0.95 . ?
C37 C40 1.527(7) . ?
C37 C38 1.538(6) . ?
C37 H37 1 . ?
C38 C39 1.536(6) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C41 1.512(6) . ?
C39 H39 1 . ?
C40 C41 1.352(6) . ?
C40 Rh1 2.177(4) . ?
C40 H40 0.95 . ?
C41 Rh1 2.195(4) . ?
C41 H41 0.95 . ?
Al1 Cl1 2.3284(15) . ?
P1 Rh1 2.3409(11) . ?
Cl1 Rh1 2.3870(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C1 C2 107.8(4) . . ?
C4 C1 C3 106.3(4) . . ?
C2 C1 C3 107.1(4) . . ?
C4 C1 Al1 110.1(3) . . ?
C2 C1 Al1 112.3(3) . . ?
C3 C1 Al1 112.9(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C8 107.2(3) . . ?
C6 C5 C7 107.3(4) . . ?
C8 C5 C7 106.8(4) . . ?
C6 C5 Al1 115.4(3) . . ?
C8 C5 Al1 110.9(3) . . ?
C7 C5 Al1 108.9(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 117.4(3) . . ?
C10 C9 Al1 123.9(3) . . ?
P1 C9 Al1 118.2(2) . . ?
C9 C10 C11 127.2(4) . . ?
C9 C10 H10 116.4 . . ?
C11 C10 H10 116.4 . . ?
C16 C11 C12 117.5(4) . . ?
C16 C11 C10 121.9(4) . . ?
C12 C11 C10 120.5(4) . . ?
C13 C12 C11 121.6(4) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120 . . ?
C15 C14 H14 120 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120 . . ?
C16 C15 H15 120 . . ?
C15 C16 C11 121.3(4) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C22 C17 C18 117.7(4) . . ?
C22 C17 P1 121.8(3) . . ?
C18 C17 P1 120.4(3) . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 C23 115.7(4) . . ?
C17 C18 C23 124.3(4) . . ?
C20 C19 C18 122.8(4) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C19 C20 C21 116.9(4) . . ?
C19 C20 C24 121.8(4) . . ?
C21 C20 C24 121.3(4) . . ?
C20 C21 C22 123.1(4) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C21 C22 C17 119.4(4) . . ?
C21 C22 C25 116.0(4) . . ?
C17 C22 C25 124.6(4) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 117.3(4) . . ?
C31 C26 P1 118.3(3) . . ?
C27 C26 P1 124.1(3) . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 C32 116.3(4) . . ?
C26 C27 C32 124.1(4) . . ?
C29 C28 C27 123.6(4) . . ?
C29 C28 H28 118.2 . . ?
C27 C28 H28 118.2 . . ?
C28 C29 C30 116.7(4) . . ?
C28 C29 C33 122.2(4) . . ?
C30 C29 C33 121.1(4) . . ?
C29 C30 C31 122.8(4) . . ?
C29 C30 H30 118.6 . . ?
C31 C30 H30 118.6 . . ?
C30 C31 C26 120.0(4) . . ?
C30 C31 C34 115.8(4) . . ?
C26 C31 C34 124.1(4) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C37 106.3(4) . . ?
C36 C35 Rh1 71.2(2) . . ?
C37 C35 Rh1 97.2(3) . . ?
C36 C35 H35 126.8 . . ?
C37 C35 H35 126.8 . . ?
Rh1 C35 H35 99.5 . . ?
C35 C36 C39 105.9(4) . . ?
C35 C36 Rh1 70.7(2) . . ?
C39 C36 Rh1 98.0(3) . . ?
C35 C36 H36 127.1 . . ?
C39 C36 H36 127.1 . . ?
Rh1 C36 H36 99.1 . . ?
C40 C37 C35 101.0(3) . . ?
C40 C37 C38 100.7(4) . . ?
C35 C37 C38 100.4(3) . . ?
C40 C37 H37 117.2 . . ?
C35 C37 H37 117.2 . . ?
C38 C37 H37 117.2 . . ?
C39 C38 C37 92.8(3) . . ?
C39 C38 H38A 113.1 . . ?
C37 C38 H38A 113.1 . . ?
C39 C38 H38B 113.1 . . ?
C37 C38 H38B 113.1 . . ?
H38A C38 H38B 110.5 . . ?
C41 C39 C36 100.9(3) . . ?
C41 C39 C38 101.2(4) . . ?
C36 C39 C38 101.2(3) . . ?
C41 C39 H39 116.9 . . ?
C36 C39 H39 116.9 . . ?
C38 C39 H39 116.9 . . ?
C41 C40 C37 106.5(4) . . ?
C41 C40 Rh1 72.7(3) . . ?
C37 C40 Rh1 94.6(3) . . ?
C41 C40 H40 126.7 . . ?
C37 C40 H40 126.7 . . ?
Rh1 C40 H40 100.5 . . ?
C40 C41 C39 106.9(4) . . ?
C40 C41 Rh1 71.3(3) . . ?
C39 C41 Rh1 95.1(3) . . ?
C40 C41 H41 126.6 . . ?
C39 C41 H41 126.6 . . ?
Rh1 C41 H41 101.2 . . ?
C5 Al1 C1 117.40(18) . . ?
C5 Al1 C9 113.78(17) . . ?
C1 Al1 C9 120.10(17) . . ?
C5 Al1 Cl1 99.15(13) . . ?
C1 Al1 Cl1 102.86(13) . . ?
C9 Al1 Cl1 97.57(12) . . ?
C9 P1 C26 110.76(18) . . ?
C9 P1 C17 99.24(17) . . ?
C26 P1 C17 111.10(18) . . ?
C9 P1 Rh1 109.19(13) . . ?
C26 P1 Rh1 109.07(12) . . ?
C17 P1 Rh1 117.08(14) . . ?
Al1 Cl1 Rh1 109.49(5) . . ?
C35 Rh1 C36 38.12(16) . . ?
C35 Rh1 C40 66.91(18) . . ?
C36 Rh1 C40 78.68(17) . . ?
C35 Rh1 C41 78.47(17) . . ?
C36 Rh1 C41 65.92(17) . . ?
C40 Rh1 C41 36.04(16) . . ?
C35 Rh1 P1 104.40(13) . . ?
C36 Rh1 P1 100.85(12) . . ?
C40 Rh1 P1 166.67(15) . . ?
C41 Rh1 P1 155.30(13) . . ?
C35 Rh1 Cl1 157.12(13) . . ?
C36 Rh1 Cl1 156.74(12) . . ?
C40 Rh1 Cl1 95.60(13) . . ?
C41 Rh1 Cl1 96.17(13) . . ?
P1 Rh1 Cl1 89.80(4) . . ?
_database_code_depnum_ccdc_archive 'CCDC 1014327'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2Pd


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H51 Al Cl P Pd'
_chemical_formula_sum            'C37 H51 Al Cl P Pd'
_chemical_formula_weight         695.58
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9029(12)
_cell_length_b                   12.1216(13)
_cell_length_c                   14.5288(16)
_cell_angle_alpha                91.146(3)
_cell_angle_beta                 110.558(3)
_cell_angle_gamma                99.710(3)
_cell_volume                     1765.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9822
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      30.67
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.44
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_T_max  0.973

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

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_number            37893
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.14
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_reflns_number_total             7101
_reflns_number_gt                6797
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_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)+(0.0253P)²+1.1571P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7101
_refine_ls_number_parameters     433
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0581
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.048

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'

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
C1 C 0.92633(19) 0.53519(15) 0.69147(13) 0.0313(4) Uani 1 1 d . A .
C2 C 0.8889(3) 0.47146(18) 0.77067(17) 0.0494(6) Uani 1 1 d . . .
H2A H 0.9109 0.3963 0.7708 0.074 Uiso 1 1 calc R . .
H2B H 0.793 0.4648 0.7564 0.074 Uiso 1 1 calc R . .
H2C H 0.9388 0.5125 0.8355 0.074 Uiso 1 1 calc R . .
C3 C 1.0756(2) 0.53807(19) 0.71323(19) 0.0487(5) Uani 1 1 d . . .
H3A H 1.1274 0.5716 0.7806 0.073 Uiso 1 1 calc R . .
H3B H 1.1037 0.5831 0.6663 0.073 Uiso 1 1 calc R . .
H3C H 1.0907 0.4614 0.7066 0.073 Uiso 1 1 calc R . .
C4 C 0.8510(2) 0.46526(18) 0.59179(16) 0.0458(5) Uani 1 1 d . . .
H4A H 0.8747 0.3905 0.596 0.069 Uiso 1 1 calc R . .
H4B H 0.8757 0.5029 0.54 0.069 Uiso 1 1 calc R . .
H4C H 0.7547 0.4578 0.5759 0.069 Uiso 1 1 calc R . .
C9 C 0.87063(15) 0.74975(13) 0.81920(12) 0.0217(3) Uani 1 1 d . A .
C11 C 1.10637(16) 0.74854(13) 0.94148(12) 0.0244(3) Uani 1 1 d . . .
C12 C 1.16675(18) 0.72220(15) 1.03818(14) 0.0326(4) Uani 1 1 d . . .
H12 H 1.1161 0.712 1.0799 0.039 Uiso 1 1 calc R . .
C13 C 1.2992(2) 0.71074(17) 1.07431(16) 0.0423(5) Uani 1 1 d . . .
H13 H 1.3381 0.6922 1.1402 0.051 Uiso 1 1 calc R . .
C14 C 1.37439(19) 0.72600(17) 1.01566(18) 0.0430(5) Uani 1 1 d . . .
H14 H 1.4648 0.7168 1.0402 0.052 Uiso 1 1 calc R . .
C15 C 1.3180(2) 0.75474(19) 0.92125(17) 0.0437(5) Uani 1 1 d . . .
H15 H 1.3705 0.7672 0.881 0.052 Uiso 1 1 calc R . .
C16 C 1.18496(19) 0.76587(17) 0.88377(14) 0.0354(4) Uani 1 1 d . . .
H16 H 1.1474 0.7855 0.8181 0.042 Uiso 1 1 calc R . .
C17 C 0.71265(15) 0.78965(13) 0.94692(12) 0.0225(3) Uani 1 1 d . . .
C18 C 0.68292(17) 0.88472(14) 0.98734(12) 0.0258(3) Uani 1 1 d . . .
C19 C 0.69987(18) 0.89281(15) 1.08711(13) 0.0321(4) Uani 1 1 d . . .
H19 H 0.683 0.9583 1.1139 0.038 Uiso 1 1 calc R . .
C20 C 0.74017(19) 0.80995(16) 1.14894(13) 0.0351(4) Uani 1 1 d . . .
C21 C 0.76094(18) 0.71452(16) 1.10743(13) 0.0328(4) Uani 1 1 d . . .
H21 H 0.7848 0.6551 1.1478 0.039 Uiso 1 1 calc R . .
C22 C 0.74829(16) 0.70181(14) 1.00874(13) 0.0267(3) Uani 1 1 d . . .
C23 C 0.6264(2) 0.97925(16) 0.93077(14) 0.0356(4) Uani 1 1 d . . .
H23A H 0.591 1.0219 0.9704 0.053 Uiso 1 1 calc R . .
H23B H 0.5546 0.948 0.8687 0.053 Uiso 1 1 calc R . .
H23C H 0.697 1.0291 0.9165 0.053 Uiso 1 1 calc R . .
C24 C 0.7572(3) 0.8222(2) 1.25638(16) 0.0616(7) Uani 1 1 d . . .
H24A H 0.8451 0.8674 1.294 0.092 Uiso 1 1 calc R . .
H24B H 0.7498 0.7478 1.2812 0.092 Uiso 1 1 calc R . .
H24C H 0.6877 0.8596 1.2637 0.092 Uiso 1 1 calc R . .
C26 C 0.67603(16) 0.89807(13) 0.75518(12) 0.0237(3) Uani 1 1 d . . .
C27 C 0.54847(18) 0.90209(15) 0.68536(13) 0.0294(4) Uani 1 1 d . . .
C28 C 0.5275(2) 0.99888(17) 0.63635(14) 0.0399(5) Uani 1 1 d . . .
H28 H 0.4416 1.0006 0.5893 0.048 Uiso 1 1 calc R . .
C29 C 0.6271(2) 1.09237(16) 0.65369(15) 0.0426(5) Uani 1 1 d . . .
C30 C 0.7509(2) 1.08866(15) 0.72375(14) 0.0371(4) Uani 1 1 d . . .
H30 H 0.8202 1.1525 0.7367 0.044 Uiso 1 1 calc R . .
C31 C 0.77784(18) 0.99492(14) 0.77603(13) 0.0285(3) Uani 1 1 d . . .
C32 C 0.42709(18) 0.81052(18) 0.66371(16) 0.0397(4) Uani 1 1 d . . .
H32A H 0.3472 0.8387 0.6244 0.06 Uiso 1 1 calc R . .
H32B H 0.4188 0.7875 0.7259 0.06 Uiso 1 1 calc R . .
H32C H 0.4364 0.7459 0.6268 0.06 Uiso 1 1 calc R . .
C33 C 0.6002(3) 1.1971(2) 0.6011(2) 0.0700(8) Uani 1 1 d . . .
H33A H 0.6017 1.2569 0.6482 0.105 Uiso 1 1 calc R . .
H33B H 0.5124 1.1809 0.5481 0.105 Uiso 1 1 calc R . .
H33C H 0.6689 1.2215 0.5731 0.105 Uiso 1 1 calc R . .
C34 C 0.91283(19) 1.00798(15) 0.85708(15) 0.0376(4) Uani 1 1 d . . .
H34A H 0.97 0.9677 0.8355 0.056 Uiso 1 1 calc R . .
H34B H 0.9025 0.9769 0.9163 0.056 Uiso 1 1 calc R . .
H34C H 0.9536 1.0878 0.8721 0.056 Uiso 1 1 calc R . .
Pd1 Pd 0.561953(12) 0.607887(10) 0.727513(9) 0.02454(5) Uani 1 1 d D . .
C35 C 0.4447(6) 0.5577(4) 0.8137(4) 0.0344(12) Uani 0.75 1 d PDU A 1
H35A H 0.4923 0.5634 0.886 0.041 Uiso 0.75 1 calc PR A 1
H35B H 0.3573 0.5818 0.7942 0.041 Uiso 0.75 1 calc PR A 1
C36 C 0.4499(3) 0.4608(2) 0.7597(2) 0.0359(6) Uani 0.75 1 d PDU A 1
H36 H 0.4838 0.3992 0.7924 0.043 Uiso 0.75 1 calc PR A 1
C37 C 0.4044(4) 0.4590(4) 0.6583(4) 0.0418(11) Uani 0.75 1 d PDU A 1
H37A H 0.3127 0.4728 0.6253 0.05 Uiso 0.75 1 calc PR A 1
H37B H 0.4277 0.4002 0.6226 0.05 Uiso 0.75 1 calc PR A 1
C35' C 0.4654(17) 0.5320(14) 0.8192(10) 0.035(3) Uani 0.25 1 d PDU A 2
H35C H 0.5106 0.4784 0.8634 0.042 Uiso 0.25 1 calc PR A 2
H35D H 0.4248 0.5812 0.8506 0.042 Uiso 0.25 1 calc PR A 2
C36' C 0.3917(9) 0.4910(8) 0.7210(9) 0.0423(19) Uani 0.25 1 d PDU A 2
H36' H 0.3013 0.4996 0.693 0.051 Uiso 0.25 1 calc PR A 2
C37' C 0.4450(13) 0.4392(11) 0.6646(12) 0.044(4) Uani 0.25 1 d PDU A 2
H37C H 0.3948 0.4297 0.5925 0.053 Uiso 0.25 1 calc PR A 2
H37D H 0.4862 0.3743 0.691 0.053 Uiso 0.25 1 calc PR A 2
P1 P 0.70642(4) 0.76916(3) 0.81816(3) 0.02019(8) Uani 1 1 d . A .
Cl1 Cl 0.64880(4) 0.64367(5) 0.59889(3) 0.03733(11) Uani 1 1 d . A .
C10 C 0.96628(16) 0.76182(13) 0.90971(12) 0.0239(3) Uani 1 1 d . . .
H10 H 0.9386 0.7823 0.9617 0.029 Uiso 1 1 calc R . .
Al1 Al 0.87554(5) 0.68939(4) 0.68740(3) 0.02292(10) Uani 1 1 d D . .
C5 C 0.9353(2) 0.79945(17) 0.60106(14) 0.0369(4) Uani 1 1 d DU A .
C6 C 0.8149(5) 0.8605(4) 0.5440(4) 0.0441(8) Uani 0.51 1 d PDU A 1
H6A H 0.7867 0.8972 0.5918 0.066 Uiso 0.51 1 calc PR A 1
H6B H 0.7399 0.8048 0.5001 0.066 Uiso 0.51 1 calc PR A 1
H6C H 0.8441 0.9169 0.5049 0.066 Uiso 0.51 1 calc PR A 1
C7 C 1.0528(5) 0.8886(4) 0.6531(4) 0.0495(9) Uani 0.51 1 d PDU A 1
H7A H 1.0794 0.9316 0.6047 0.074 Uiso 0.51 1 calc PR A 1
H7B H 1.1268 0.8541 0.6935 0.074 Uiso 0.51 1 calc PR A 1
H7C H 1.0298 0.9388 0.6956 0.074 Uiso 0.51 1 calc PR A 1
C8 C 0.9618(5) 0.7387(5) 0.5185(4) 0.0430(8) Uani 0.51 1 d PDU A 1
H8A H 0.9799 0.7931 0.4737 0.064 Uiso 0.51 1 calc PR A 1
H8B H 0.8834 0.6816 0.4818 0.064 Uiso 0.51 1 calc PR A 1
H8C H 1.0391 0.7026 0.5472 0.064 Uiso 0.51 1 calc PR A 1
C6' C 0.8604(5) 0.8949(4) 0.5785(4) 0.0452(8) Uani 0.49 1 d PDU A 2
H6D H 0.8971 0.952 0.6346 0.068 Uiso 0.49 1 calc PR A 2
H6E H 0.766 0.8667 0.5664 0.068 Uiso 0.49 1 calc PR A 2
H6F H 0.8694 0.9281 0.5197 0.068 Uiso 0.49 1 calc PR A 2
C7' C 1.0876(5) 0.8541(5) 0.6462(4) 0.0454(9) Uani 0.49 1 d PDU A 2
H7D H 1.1105 0.9043 0.6003 0.068 Uiso 0.49 1 calc PR A 2
H7E H 1.1411 0.7949 0.6575 0.068 Uiso 0.49 1 calc PR A 2
H7F H 1.1062 0.897 0.709 0.068 Uiso 0.49 1 calc PR A 2
C8' C 0.9157(6) 0.7342(6) 0.5039(4) 0.0457(9) Uani 0.49 1 d PDU A 2
H8D H 0.9458 0.7853 0.4615 0.069 Uiso 0.49 1 calc PR A 2
H8E H 0.821 0.7016 0.4705 0.069 Uiso 0.49 1 calc PR A 2
H8F H 0.9677 0.674 0.5178 0.069 Uiso 0.49 1 calc PR A 2
C25 C 0.7749(2) 0.59136(15) 0.97648(14) 0.0339(4) Uani 1 1 d . . .
H25A H 0.8711 0.5922 1.0025 0.051 Uiso 1 1 calc R . .
H25B H 0.7416 0.5811 0.9043 0.051 Uiso 1 1 calc R . .
H25C H 0.7293 0.5295 1.0019 0.051 Uiso 1 1 calc R . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.532(3) . ?
C1 C3 1.539(3) . ?
C1 C4 1.540(3) . ?
C1 Al1 2.0334(18) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C9 C10 1.348(2) . ?
C9 P1 1.8397(16) . ?
C9 Al1 2.0577(17) . ?
C11 C16 1.390(3) . ?
C11 C12 1.396(2) . ?
C11 C10 1.471(2) . ?
C12 C13 1.385(3) . ?
C12 H12 0.95 . ?
C13 C14 1.371(3) . ?
C13 H13 0.95 . ?
C14 C15 1.371(3) . ?
C14 H14 0.95 . ?
C15 C16 1.390(3) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C17 C18 1.418(2) . ?
C17 C22 1.423(2) . ?
C17 P1 1.8580(16) . ?
C18 C19 1.395(2) . ?
C18 C23 1.513(2) . ?
C19 C20 1.384(3) . ?
C19 H19 0.95 . ?
C20 C21 1.382(3) . ?
C20 C24 1.507(3) . ?
C21 C22 1.394(2) . ?
C21 H21 0.95 . ?
C22 C25 1.516(2) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C26 C27 1.414(2) . ?
C26 C31 1.419(2) . ?
C26 P1 1.8460(16) . ?
C27 C28 1.395(2) . ?
C27 C32 1.510(3) . ?
C28 C29 1.381(3) . ?
C28 H28 0.95 . ?
C29 C30 1.385(3) . ?
C29 C33 1.513(3) . ?
C30 C31 1.394(2) . ?
C30 H30 0.95 . ?
C31 C34 1.508(3) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
Pd1 C35' 2.105(14) . ?
Pd1 C36' 2.109(7) . ?
Pd1 C35 2.114(5) . ?
Pd1 C36 2.142(3) . ?
Pd1 C37' 2.206(12) . ?
Pd1 C37 2.210(4) . ?
Pd1 P1 2.3321(5) . ?
Pd1 Cl1 2.3902(5) . ?
C35 C36 1.421(5) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 C37 1.377(6) . ?
C36 H36 0.95 . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C35' C36' 1.400(15) . ?
C35' H35C 0.99 . ?
C35' H35D 0.99 . ?
C36' C37' 1.356(12) . ?
C36' H36' 0.95 . ?
C37' H37C 0.99 . ?
C37' H37D 0.99 . ?
Cl1 Al1 2.3127(7) . ?
C10 H10 0.95 . ?
Al1 C5 2.0312(19) . ?
C5 C7 1.483(5) . ?
C5 C6' 1.503(5) . ?
C5 C8 1.531(6) . ?
C5 C8' 1.532(6) . ?
C5 C7' 1.572(5) . ?
C5 C6 1.596(5) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C6' H6D 0.98 . ?
C6' H6E 0.98 . ?
C6' H6F 0.98 . ?
C7' H7D 0.98 . ?
C7' H7E 0.98 . ?
C7' H7F 0.98 . ?
C8' H8D 0.98 . ?
C8' H8E 0.98 . ?
C8' H8F 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C3 107.82(18) . . ?
C2 C1 C4 107.78(17) . . ?
C3 C1 C4 106.20(17) . . ?
C2 C1 Al1 109.86(13) . . ?
C3 C1 Al1 114.16(13) . . ?
C4 C1 Al1 110.76(13) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C9 P1 114.38(12) . . ?
C10 C9 Al1 128.89(12) . . ?
P1 C9 Al1 115.96(8) . . ?
C16 C11 C12 117.58(16) . . ?
C16 C11 C10 124.68(16) . . ?
C12 C11 C10 117.65(15) . . ?
C13 C12 C11 121.12(18) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 120.44(19) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.38(18) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.80(19) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 120.63(18) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C22 117.95(15) . . ?
C18 C17 P1 125.12(12) . . ?
C22 C17 P1 116.92(12) . . ?
C19 C18 C17 119.24(16) . . ?
C19 C18 C23 114.75(15) . . ?
C17 C18 C23 125.94(15) . . ?
C20 C19 C18 123.09(17) . . ?
C20 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C21 C20 C19 117.19(16) . . ?
C21 C20 C24 121.51(19) . . ?
C19 C20 C24 121.3(2) . . ?
C20 C21 C22 122.69(17) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C21 C22 C17 119.63(16) . . ?
C21 C22 C25 115.15(15) . . ?
C17 C22 C25 125.22(15) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C26 C31 118.61(15) . . ?
C27 C26 P1 119.93(13) . . ?
C31 C26 P1 121.46(12) . . ?
C28 C27 C26 119.45(17) . . ?
C28 C27 C32 115.94(16) . . ?
C26 C27 C32 124.47(15) . . ?
C29 C28 C27 122.42(18) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C28 C29 C30 117.76(17) . . ?
C28 C29 C33 121.1(2) . . ?
C30 C29 C33 121.1(2) . . ?
C29 C30 C31 122.60(18) . . ?
C29 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C30 C31 C26 119.08(17) . . ?
C30 C31 C34 116.29(16) . . ?
C26 C31 C34 124.48(15) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35' Pd1 C36' 38.8(4) . . ?
C35' Pd1 C35 11.1(5) . . ?
C36' Pd1 C35 39.7(4) . . ?
C35' Pd1 C36 31.6(5) . . ?
C36' Pd1 C36 22.5(3) . . ?
C35 Pd1 C36 39.00(15) . . ?
C35' Pd1 C37' 68.0(6) . . ?
C36' Pd1 C37' 36.5(4) . . ?
C35 Pd1 C37' 73.2(4) . . ?
C36 Pd1 C37' 37.0(4) . . ?
C35' Pd1 C37 64.5(5) . . ?
C36' Pd1 C37 27.9(3) . . ?
C35 Pd1 C37 67.26(19) . . ?
C36 Pd1 C37 36.86(16) . . ?
C37' Pd1 C37 13.5(3) . . ?
C35' Pd1 P1 106.4(5) . . ?
C36' Pd1 P1 142.1(3) . . ?
C35 Pd1 P1 102.95(14) . . ?
C36 Pd1 P1 135.82(8) . . ?
C37' Pd1 P1 169.6(5) . . ?
C37 Pd1 P1 169.83(14) . . ?
C35' Pd1 Cl1 164.1(4) . . ?
C36' Pd1 Cl1 127.6(3) . . ?
C35 Pd1 Cl1 166.57(15) . . ?
C36 Pd1 Cl1 132.45(8) . . ?
C37' Pd1 Cl1 96.2(4) . . ?
C37 Pd1 Cl1 100.56(15) . . ?
P1 Pd1 Cl1 88.890(17) . . ?
C36 C35 Pd1 71.6(2) . . ?
C36 C35 H35A 116.4 . . ?
Pd1 C35 H35A 116.4 . . ?
C36 C35 H35B 116.4 . . ?
Pd1 C35 H35B 116.4 . . ?
H35A C35 H35B 113.4 . . ?
C37 C36 C35 117.8(4) . . ?
C37 C36 Pd1 74.3(2) . . ?
C35 C36 Pd1 69.4(2) . . ?
C37 C36 H36 121.1 . . ?
C35 C36 H36 121.1 . . ?
Pd1 C36 H36 127.1 . . ?
C36 C37 Pd1 68.9(2) . . ?
C36 C37 H37A 116.8 . . ?
Pd1 C37 H37A 116.8 . . ?
C36 C37 H37B 116.8 . . ?
Pd1 C37 H37B 116.8 . . ?
H37A C37 H37B 113.8 . . ?
C36' C35' Pd1 70.7(6) . . ?
C36' C35' H35C 116.5 . . ?
Pd1 C35' H35C 116.5 . . ?
C36' C35' H35D 116.5 . . ?
Pd1 C35' H35D 116.5 . . ?
H35C C35' H35D 113.5 . . ?
C37' C36' C35' 122.2(12) . . ?
C37' C36' Pd1 75.6(6) . . ?
C35' C36' Pd1 70.5(7) . . ?
C37' C36' H36' 118.9 . . ?
C35' C36' H36' 118.9 . . ?
Pd1 C36' H36' 127 . . ?
C36' C37' Pd1 67.8(6) . . ?
C36' C37' H37C 116.9 . . ?
Pd1 C37' H37C 116.9 . . ?
C36' C37' H37D 116.9 . . ?
Pd1 C37' H37D 116.9 . . ?
H37C C37' H37D 113.9 . . ?
C9 P1 C26 105.15(7) . . ?
C9 P1 C17 109.64(7) . . ?
C26 P1 C17 109.86(7) . . ?
C9 P1 Pd1 103.77(5) . . ?
C26 P1 Pd1 112.91(5) . . ?
C17 P1 Pd1 114.87(5) . . ?
Al1 Cl1 Pd1 101.62(2) . . ?
C9 C10 C11 130.82(15) . . ?
C9 C10 H10 114.6 . . ?
C11 C10 H10 114.6 . . ?
C5 Al1 C1 118.08(8) . . ?
C5 Al1 C9 118.96(8) . . ?
C1 Al1 C9 113.52(7) . . ?
C5 Al1 Cl1 100.98(6) . . ?
C1 Al1 Cl1 100.82(6) . . ?
C9 Al1 Cl1 99.16(5) . . ?
C7 C5 C6' 84.6(3) . . ?
C7 C5 C8 108.7(3) . . ?
C6' C5 C8 119.7(3) . . ?
C7 C5 C8' 123.4(3) . . ?
C6' C5 C8' 108.9(3) . . ?
C6' C5 C7' 106.5(3) . . ?
C8 C5 C7' 89.1(3) . . ?
C8' C5 C7' 105.8(3) . . ?
C7 C5 C6 107.2(3) . . ?
C8 C5 C6 104.0(3) . . ?
C8' C5 C6 89.7(3) . . ?
C7' C5 C6 126.9(3) . . ?
C7 C5 Al1 115.9(2) . . ?
C6' C5 Al1 113.8(2) . . ?
C8 C5 Al1 111.5(3) . . ?
C8' C5 Al1 107.9(3) . . ?
C7' C5 Al1 113.6(2) . . ?
C6 C5 Al1 108.7(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C6' H6D 109.5 . . ?
C5 C6' H6E 109.5 . . ?
H6D C6' H6E 109.5 . . ?
C5 C6' H6F 109.5 . . ?
H6D C6' H6F 109.5 . . ?
H6E C6' H6F 109.5 . . ?
C5 C7' H7D 109.5 . . ?
C5 C7' H7E 109.5 . . ?
H7D C7' H7E 109.5 . . ?
C5 C7' H7F 109.5 . . ?
H7D C7' H7F 109.5 . . ?
H7E C7' H7F 109.5 . . ?
C5 C8' H8D 109.5 . . ?
C5 C8' H8E 109.5 . . ?
H8D C8' H8E 109.5 . . ?
C5 C8' H8F 109.5 . . ?
H8D C8' H8F 109.5 . . ?
H8E C8' H8F 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
_database_code_depnum_ccdc_archive 'CCDC 1014328'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3PMe


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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H55 Al Au Cl P2, 0.5(C6 H6)'
_chemical_formula_sum            'C40 H58 Al Au Cl P2'
_chemical_formula_weight         860.2
_chemical_compound_source        'synthesis as described'

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

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

_cell_length_a                   9.6291(5)
_cell_length_b                   23.6665(12)
_cell_length_c                   17.7492(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.902(2)
_cell_angle_gamma                90
_cell_volume                     4006.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      29.11
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1748
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_absorpt_correction_T_min  0.8310
_exptl_absorpt_correction_T_max  0.9267

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

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_number            64611
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_full        29.21
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             10792
_reflns_number_gt                8252
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_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)+(0.0196P)²+1.1808P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10792
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.055
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.098

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4116(3) 0.24843(13) 0.45832(19) 0.0460(8) Uani 1 1 d . . .
H1A H 0.3816 0.228 0.4109 0.069 Uiso 1 1 calc R . .
H1B H 0.3313 0.2535 0.4861 0.069 Uiso 1 1 calc R . .
H1C H 0.4846 0.2267 0.4897 0.069 Uiso 1 1 calc R . .
C2 C 0.6347(4) 0.30197(16) 0.3943(2) 0.0599(10) Uani 1 1 d . . .
H2A H 0.6968 0.277 0.4276 0.09 Uiso 1 1 calc R . .
H2B H 0.6835 0.3375 0.387 0.09 Uiso 1 1 calc R . .
H2C H 0.6083 0.2836 0.3449 0.09 Uiso 1 1 calc R . .
C3 C 0.5439(4) 0.34646(14) 0.52884(18) 0.0565(10) Uani 1 1 d . . .
H3A H 0.6138 0.3211 0.5563 0.085 Uiso 1 1 calc R . .
H3B H 0.4656 0.3513 0.5582 0.085 Uiso 1 1 calc R . .
H3C H 0.587 0.3833 0.5219 0.085 Uiso 1 1 calc R . .
C4 C 0.0993(3) 0.38838(10) 0.19977(13) 0.0187(5) Uani 1 1 d . . .
C5 C 0.1022(3) 0.41691(10) 0.13430(13) 0.0202(5) Uani 1 1 d . . .
H5 H 0.1365 0.4546 0.1392 0.024 Uiso 1 1 calc R . .
C6 C 0.0585(3) 0.39662(10) 0.05576(13) 0.0214(5) Uani 1 1 d . . .
C7 C -0.0365(3) 0.42835(11) 0.00723(14) 0.0264(6) Uani 1 1 d . . .
H7 H -0.069 0.4632 0.0248 0.032 Uiso 1 1 calc R . .
C8 C -0.0852(3) 0.41084(12) -0.06580(15) 0.0328(7) Uani 1 1 d . . .
H8 H -0.1524 0.4328 -0.0974 0.039 Uiso 1 1 calc R . .
C9 C -0.0353(3) 0.36109(13) -0.09248(16) 0.0389(8) Uani 1 1 d . . .
H9 H -0.0686 0.3484 -0.1425 0.047 Uiso 1 1 calc R . .
C10 C 0.0628(3) 0.33001(14) -0.04662(16) 0.0436(8) Uani 1 1 d . . .
H10 H 0.0988 0.2962 -0.0654 0.052 Uiso 1 1 calc R . .
C11 C 0.1097(3) 0.34763(12) 0.02707(15) 0.0321(7) Uani 1 1 d . . .
H11 H 0.1778 0.3258 0.0582 0.039 Uiso 1 1 calc R . .
C12 C -0.1726(3) 0.29717(11) 0.16536(15) 0.0275(6) Uani 1 1 d . . .
C13 C -0.2584(3) 0.34555(12) 0.1935(2) 0.0423(8) Uani 1 1 d . . .
H13A H -0.2338 0.3811 0.1703 0.063 Uiso 1 1 calc R . .
H13B H -0.2374 0.3484 0.2489 0.063 Uiso 1 1 calc R . .
H13C H -0.3586 0.338 0.1791 0.063 Uiso 1 1 calc R . .
C14 C -0.2049(3) 0.29521(13) 0.07871(16) 0.0409(8) Uani 1 1 d . . .
H14A H -0.3055 0.2889 0.0638 0.061 Uiso 1 1 calc R . .
H14B H -0.1519 0.2644 0.0593 0.061 Uiso 1 1 calc R . .
H14C H -0.1779 0.3312 0.0575 0.061 Uiso 1 1 calc R . .
C15 C -0.2269(3) 0.24181(11) 0.19598(17) 0.0363(7) Uani 1 1 d . . .
H15A H -0.3283 0.2389 0.1802 0.054 Uiso 1 1 calc R . .
H15B H -0.2073 0.2416 0.2516 0.054 Uiso 1 1 calc R . .
H15C H -0.1797 0.2097 0.1756 0.054 Uiso 1 1 calc R . .
C16 C 0.1631(3) 0.24226(11) 0.18826(15) 0.0285(6) Uani 1 1 d . . .
C17 C 0.1233(3) 0.21254(12) 0.11107(17) 0.0384(7) Uani 1 1 d . . .
H17A H 0.1225 0.2402 0.0699 0.058 Uiso 1 1 calc R . .
H17B H 0.03 0.1956 0.1091 0.058 Uiso 1 1 calc R . .
H17C H 0.192 0.1829 0.1051 0.058 Uiso 1 1 calc R . .
C18 C 0.1599(3) 0.19539(12) 0.24864(18) 0.0429(8) Uani 1 1 d . . .
H18A H 0.2201 0.164 0.2373 0.064 Uiso 1 1 calc R . .
H18B H 0.0635 0.1818 0.2477 0.064 Uiso 1 1 calc R . .
H18C H 0.194 0.2107 0.2991 0.064 Uiso 1 1 calc R . .
C19 C 0.3153(3) 0.26274(12) 0.19354(18) 0.0395(7) Uani 1 1 d . . .
H19A H 0.3761 0.2308 0.1851 0.059 Uiso 1 1 calc R . .
H19B H 0.3449 0.2788 0.2441 0.059 Uiso 1 1 calc R . .
H19C H 0.322 0.2917 0.1548 0.059 Uiso 1 1 calc R . .
C20 C 0.2575(3) 0.49166(9) 0.26429(13) 0.0190(5) Uani 1 1 d . . .
C21 C 0.3664(3) 0.48323(10) 0.21932(14) 0.0211(5) Uani 1 1 d . . .
C22 C 0.4308(3) 0.52992(11) 0.19147(14) 0.0255(6) Uani 1 1 d . . .
H22 H 0.5002 0.5238 0.1591 0.031 Uiso 1 1 calc R . .
C23 C 0.3980(3) 0.58491(11) 0.20889(15) 0.0280(6) Uani 1 1 d . . .
C24 C 0.3047(3) 0.59183(11) 0.26103(15) 0.0295(6) Uani 1 1 d . . .
H24 H 0.2884 0.6289 0.2782 0.035 Uiso 1 1 calc R . .
C25 C 0.2341(3) 0.54736(11) 0.28938(14) 0.0241(6) Uani 1 1 d . . .
C26 C 0.4244(3) 0.42627(11) 0.20177(16) 0.0306(6) Uani 1 1 d . . .
H26A H 0.3724 0.4116 0.1545 0.046 Uiso 1 1 calc R . .
H26B H 0.4148 0.4001 0.2435 0.046 Uiso 1 1 calc R . .
H26C H 0.5237 0.4301 0.1959 0.046 Uiso 1 1 calc R . .
C27 C 0.4618(4) 0.63472(12) 0.17366(19) 0.0457(8) Uani 1 1 d . . .
H27A H 0.5559 0.6248 0.163 0.068 Uiso 1 1 calc R . .
H27B H 0.4679 0.6668 0.2089 0.068 Uiso 1 1 calc R . .
H27C H 0.403 0.6451 0.1261 0.068 Uiso 1 1 calc R . .
C28 C 0.1416(3) 0.56236(12) 0.34890(16) 0.0369(7) Uani 1 1 d . . .
H28A H 0.1712 0.5988 0.372 0.055 Uiso 1 1 calc R . .
H28B H 0.1499 0.533 0.3883 0.055 Uiso 1 1 calc R . .
H28C H 0.0439 0.565 0.3249 0.055 Uiso 1 1 calc R . .
C29 C -0.0020(3) 0.44967(10) 0.32598(13) 0.0201(5) Uani 1 1 d . . .
C30 C -0.1099(3) 0.47896(10) 0.27971(14) 0.0234(6) Uani 1 1 d . . .
C31 C -0.2334(3) 0.49187(11) 0.30878(16) 0.0306(6) Uani 1 1 d . . .
H31 H -0.3054 0.5113 0.277 0.037 Uiso 1 1 calc R . .
C32 C -0.2562(3) 0.47781(12) 0.38129(16) 0.0311(6) Uani 1 1 d . . .
C33 C -0.1469(3) 0.45102(11) 0.42681(15) 0.0294(6) Uani 1 1 d . . .
H33 H -0.1593 0.4416 0.4775 0.035 Uiso 1 1 calc R . .
C34 C -0.0207(3) 0.43735(10) 0.40219(14) 0.0235(6) Uani 1 1 d . . .
C35 C -0.0993(3) 0.50153(12) 0.20111(14) 0.0306(6) Uani 1 1 d . . .
H35A H -0.1241 0.4716 0.1635 0.046 Uiso 1 1 calc R . .
H35B H -0.0032 0.5142 0.1986 0.046 Uiso 1 1 calc R . .
H35C H -0.1639 0.5334 0.1902 0.046 Uiso 1 1 calc R . .
C36 C -0.3925(3) 0.49250(14) 0.41015(18) 0.0459(8) Uani 1 1 d . . .
H36A H -0.4274 0.5287 0.3883 0.069 Uiso 1 1 calc R . .
H36B H -0.3764 0.4955 0.4657 0.069 Uiso 1 1 calc R . .
H36C H -0.4618 0.4629 0.3951 0.069 Uiso 1 1 calc R . .
C37 C 0.0896(3) 0.41284(12) 0.46162(14) 0.0338(7) Uani 1 1 d . . .
H37A H 0.0592 0.4165 0.5119 0.051 Uiso 1 1 calc R . .
H37B H 0.178 0.4332 0.4611 0.051 Uiso 1 1 calc R . .
H37C H 0.1033 0.3728 0.4506 0.051 Uiso 1 1 calc R . .
C38 C 0.3620(4) 0.48356(17) -0.01463(18) 0.0507(9) Uani 1 1 d . . .
H38 H 0.2666 0.4722 -0.0248 0.061 Uiso 1 1 calc R . .
C39 C 0.4646(4) 0.44391(16) 0.00557(18) 0.0501(9) Uani 1 1 d . . .
H39 H 0.4402 0.4052 0.0095 0.06 Uiso 1 1 calc R . .
C40 C 0.6031(4) 0.46047(16) 0.02015(18) 0.0536(10) Uani 1 1 d . . .
H40 H 0.6743 0.4331 0.034 0.064 Uiso 1 1 calc R . .
P1 P 0.15920(7) 0.42802(3) 0.28734(3) 0.01845(13) Uani 1 1 d . . .
P2 P 0.48000(8) 0.31642(3) 0.43694(4) 0.02948(17) Uani 1 1 d . . .
Cl1 Cl 0.02324(8) 0.30009(3) 0.33479(4) 0.03474(17) Uani 1 1 d . . .
Au1 Au 0.315828(11) 0.370771(4) 0.365181(6) 0.02529(4) Uani 1 1 d . . .
Al1 Al 0.03064(8) 0.30628(3) 0.20941(4) 0.02080(16) Uani 1 1 d . . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 P2 1.799(3) . ?
C1 H1A 0.98 . ?
C1 H1B 0.98 . ?
C1 H1C 0.98 . ?
C2 P2 1.794(3) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 P2 1.808(3) . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 C5 1.348(3) . ?
C4 P1 1.839(2) . ?
C4 Al1 2.067(2) . ?
C5 C6 1.480(3) . ?
C5 H5 0.95 . ?
C6 C11 1.384(4) . ?
C6 C7 1.388(3) . ?
C7 C8 1.380(3) . ?
C7 H7 0.95 . ?
C8 C9 1.380(4) . ?
C8 H8 0.95 . ?
C9 C10 1.372(4) . ?
C9 H9 0.95 . ?
C10 C11 1.388(4) . ?
C10 H10 0.95 . ?
C11 H11 0.95 . ?
C12 C14 1.527(4) . ?
C12 C13 1.534(4) . ?
C12 C15 1.537(4) . ?
C12 Al1 2.017(3) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C19 1.534(4) . ?
C16 C17 1.541(4) . ?
C16 C18 1.546(4) . ?
C16 Al1 2.048(3) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C21 1.417(3) . ?
C20 C25 1.419(3) . ?
C20 P1 1.854(2) . ?
C21 C22 1.391(3) . ?
C21 C26 1.508(3) . ?
C22 C23 1.384(4) . ?
C22 H22 0.95 . ?
C23 C24 1.385(4) . ?
C23 C27 1.504(4) . ?
C24 C25 1.385(4) . ?
C24 H24 0.95 . ?
C25 C28 1.514(4) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.414(3) . ?
C29 C34 1.419(3) . ?
C29 P1 1.853(3) . ?
C30 C31 1.394(4) . ?
C30 C35 1.510(3) . ?
C31 C32 1.376(4) . ?
C31 H31 0.95 . ?
C32 C33 1.389(4) . ?
C32 C36 1.513(4) . ?
C33 C34 1.385(4) . ?
C33 H33 0.95 . ?
C34 C37 1.506(4) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 C40 1.374(5) 3_665 ?
C38 C39 1.374(5) . ?
C38 H38 0.95 . ?
C39 C40 1.380(5) . ?
C39 H39 0.95 . ?
C40 C38 1.374(5) 3_665 ?
C40 H40 0.95 . ?
P1 Au1 2.3337(6) . ?
P2 Au1 2.2852(7) . ?
Cl1 Al1 2.2411(10) . ?

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
P2 C1 H1A 109.5 . . ?
P2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P2 C2 H2A 109.5 . . ?
P2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P2 C3 H3A 109.5 . . ?
P2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 P1 115.58(18) . . ?
C5 C4 Al1 125.96(18) . . ?
P1 C4 Al1 118.44(12) . . ?
C4 C5 C6 127.8(2) . . ?
C4 C5 H5 116.1 . . ?
C6 C5 H5 116.1 . . ?
C11 C6 C7 117.6(2) . . ?
C11 C6 C5 123.3(2) . . ?
C7 C6 C5 119.2(2) . . ?
C8 C7 C6 122.0(2) . . ?
C8 C7 H7 119 . . ?
C6 C7 H7 119 . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C6 C11 C10 120.8(3) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C14 C12 C13 107.8(2) . . ?
C14 C12 C15 107.3(2) . . ?
C13 C12 C15 107.3(2) . . ?
C14 C12 Al1 116.46(19) . . ?
C13 C12 Al1 109.33(19) . . ?
C15 C12 Al1 108.24(18) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C16 C17 108.5(2) . . ?
C19 C16 C18 107.1(2) . . ?
C17 C16 C18 105.2(2) . . ?
C19 C16 Al1 111.63(18) . . ?
C17 C16 Al1 114.56(19) . . ?
C18 C16 Al1 109.37(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 118.0(2) . . ?
C21 C20 P1 116.73(17) . . ?
C25 C20 P1 125.27(19) . . ?
C22 C21 C20 119.3(2) . . ?
C22 C21 C26 116.1(2) . . ?
C20 C21 C26 124.5(2) . . ?
C23 C22 C21 122.7(3) . . ?
C23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C22 C23 C24 116.7(2) . . ?
C22 C23 C27 121.7(3) . . ?
C24 C23 C27 121.6(3) . . ?
C25 C24 C23 123.3(2) . . ?
C25 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C24 C25 C20 119.0(2) . . ?
C24 C25 C28 116.1(2) . . ?
C20 C25 C28 124.8(2) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 118.3(2) . . ?
C30 C29 P1 120.42(18) . . ?
C34 C29 P1 121.24(19) . . ?
C31 C30 C29 119.2(2) . . ?
C31 C30 C35 115.7(2) . . ?
C29 C30 C35 124.9(2) . . ?
C32 C31 C30 123.2(3) . . ?
C32 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
C31 C32 C33 116.7(3) . . ?
C31 C32 C36 121.2(3) . . ?
C33 C32 C36 122.1(3) . . ?
C34 C33 C32 123.4(2) . . ?
C34 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C33 C34 C29 119.0(2) . . ?
C33 C34 C37 115.7(2) . . ?
C29 C34 C37 125.2(2) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 C39 120.2(3) 3_665 . ?
C40 C38 H38 119.9 3_665 . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 119.8(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C38 C40 C39 120.0(3) 3_665 . ?
C38 C40 H40 120 3_665 . ?
C39 C40 H40 120 . . ?
C4 P1 C29 105.82(11) . . ?
C4 P1 C20 109.76(11) . . ?
C29 P1 C20 109.63(11) . . ?
C4 P1 Au1 107.82(8) . . ?
C29 P1 Au1 116.57(8) . . ?
C20 P1 Au1 107.12(8) . . ?
C2 P2 C1 105.54(17) . . ?
C2 P2 C3 104.84(19) . . ?
C1 P2 C3 104.51(16) . . ?
C2 P2 Au1 115.03(12) . . ?
C1 P2 Au1 112.07(10) . . ?
C3 P2 Au1 113.90(11) . . ?
P2 Au1 P1 176.37(3) . . ?
C12 Al1 C16 116.45(11) . . ?
C12 Al1 C4 111.89(10) . . ?
C16 Al1 C4 117.76(11) . . ?
C12 Al1 Cl1 102.49(9) . . ?
C16 Al1 Cl1 103.84(8) . . ?
C4 Al1 Cl1 101.41(7) . . ?
_database_code_depnum_ccdc_archive 'CCDC 1014329'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3tht

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H58 Al Au Cl5 P S'
_chemical_formula_weight         1003.09

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'
Al Al 0.0645 0.0514 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5952(6)
_cell_length_b                   11.6324(7)
_cell_length_c                   18.2333(11)
_cell_angle_alpha                100.951(2)
_cell_angle_beta                 92.293(2)
_cell_angle_gamma                114.534(2)
_cell_volume                     2177.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9029
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      30.66

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1012
_exptl_absorpt_coefficient_mu    3.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3104
_exptl_absorpt_correction_T_max  0.7014
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50315
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         5.11
_diffrn_reflns_theta_max         29.57
_reflns_number_total             12130
_reflns_number_gt                11263
_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)+(0.0219P)²+1.9095P] 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_number_reflns         12130
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0536
_refine_ls_wR_factor_gt          0.0508
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.023
_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 0.766735(7) 0.457382(7) 0.337973(4) 0.02242(3) Uani 1 1 d . . .
Al1 Al 0.90669(5) 0.26155(6) 0.21447(3) 0.01884(10) Uani 1 1 d . . .
Cl1 Cl 0.82669(5) 0.20813(5) 0.32149(3) 0.02687(9) Uani 1 1 d . . .
P1 P 0.65234(4) 0.33788(5) 0.22196(3) 0.01771(8) Uani 1 1 d . . .
S1 S 0.86135(5) 0.54797(5) 0.46281(3) 0.02929(10) Uani 1 1 d . . .
C1 C 0.75740(17) 0.28683(17) 0.16525(10) 0.0181(3) Uani 1 1 d . . .
C2 C 0.73493(19) 0.2832(2) 0.09170(11) 0.0233(4) Uani 1 1 d . . .
H2 H 0.6607 0.2924 0.0761 0.028 Uiso 1 1 calc R . .
C3 C 0.8141(2) 0.2664(2) 0.03263(11) 0.0232(4) Uani 1 1 d . . .
C4 C 0.7589(2) 0.1672(2) -0.03187(13) 0.0349(5) Uani 1 1 d . . .
H4 H 0.6709 0.1091 -0.0372 0.042 Uiso 1 1 calc R . .
C5 C 0.8312(3) 0.1523(3) -0.08833(14) 0.0425(6) Uani 1 1 d . . .
H5 H 0.7932 0.0823 -0.1313 0.051 Uiso 1 1 calc R . .
C6 C 0.9575(3) 0.2380(3) -0.08264(15) 0.0431(6) Uani 1 1 d . . .
H6 H 1.0064 0.2282 -0.1219 0.052 Uiso 1 1 calc R . .
C7 C 1.0130(3) 0.3381(3) -0.01989(17) 0.0432(6) Uani 1 1 d . . .
H7 H 1.1003 0.3978 -0.0159 0.052 Uiso 1 1 calc R . .
C8 C 0.9415(2) 0.3521(2) 0.03787(13) 0.0321(4) Uani 1 1 d . . .
H8 H 0.9806 0.4211 0.0812 0.038 Uiso 1 1 calc R . .
C9 C 0.9351(2) 0.1044(2) 0.16552(12) 0.0254(4) Uani 1 1 d . . .
C10 C 0.8123(3) -0.0224(2) 0.14317(18) 0.0445(6) Uani 1 1 d . . .
H10A H 0.8332 -0.0931 0.1196 0.067 Uiso 1 1 calc R . .
H10B H 0.7533 -0.0128 0.1074 0.067 Uiso 1 1 calc R . .
H10C H 0.7719 -0.0422 0.1882 0.067 Uiso 1 1 calc R . .
C11 C 1.0031(2) 0.1159(2) 0.09480(14) 0.0353(5) Uani 1 1 d . . .
H11A H 1.0827 0.1960 0.1058 0.053 Uiso 1 1 calc R . .
H11B H 0.9473 0.1180 0.0537 0.053 Uiso 1 1 calc R . .
H11C H 1.0226 0.0412 0.0797 0.053 Uiso 1 1 calc R . .
C12 C 1.0202(3) 0.0852(3) 0.22444(15) 0.0441(6) Uani 1 1 d . . .
H12A H 1.0346 0.0090 0.2034 0.066 Uiso 1 1 calc R . .
H12B H 0.9777 0.0723 0.2696 0.066 Uiso 1 1 calc R . .
H12C H 1.1024 0.1622 0.2378 0.066 Uiso 1 1 calc R . .
C13 C 1.07118(19) 0.4296(2) 0.25046(12) 0.0253(4) Uani 1 1 d . . .
C14 C 1.0531(2) 0.5523(2) 0.25027(14) 0.0324(5) Uani 1 1 d . . .
H14A H 0.9867 0.5541 0.2814 0.049 Uiso 1 1 calc R . .
H14B H 1.0273 0.5527 0.1985 0.049 Uiso 1 1 calc R . .
H14C H 1.1338 0.6287 0.2707 0.049 Uiso 1 1 calc R . .
C15 C 1.1225(2) 0.4389(3) 0.33130(13) 0.0358(5) Uani 1 1 d . . .
H15A H 1.2013 0.5190 0.3483 0.054 Uiso 1 1 calc R . .
H15B H 1.1405 0.3640 0.3326 0.054 Uiso 1 1 calc R . .
H15C H 1.0584 0.4394 0.3646 0.054 Uiso 1 1 calc R . .
C16 C 1.1799(2) 0.4357(3) 0.20278(14) 0.0357(5) Uani 1 1 d . . .
H16A H 1.1523 0.4307 0.1503 0.054 Uiso 1 1 calc R . .
H16B H 1.2004 0.3627 0.2052 0.054 Uiso 1 1 calc R . .
H16C H 1.2559 0.5175 0.2226 0.054 Uiso 1 1 calc R . .
C17 C 0.51359(17) 0.21290(18) 0.25233(10) 0.0196(3) Uani 1 1 d . . .
C18 C 0.48141(18) 0.07917(19) 0.23483(11) 0.0228(4) Uani 1 1 d . . .
C19 C 0.3775(2) -0.0048(2) 0.26392(13) 0.0280(4) Uani 1 1 d . . .
H19 H 0.3583 -0.0945 0.2536 0.034 Uiso 1 1 calc R . .
C20 C 0.3018(2) 0.0378(2) 0.30710(13) 0.0304(4) Uani 1 1 d . . .
C21 C 0.33274(19) 0.1691(2) 0.32243(12) 0.0277(4) Uani 1 1 d . . .
H21 H 0.2809 0.1997 0.3516 0.033 Uiso 1 1 calc R . .
C22 C 0.43722(18) 0.2588(2) 0.29672(11) 0.0228(4) Uani 1 1 d . . .
C23 C 0.5495(2) 0.0189(2) 0.18409(13) 0.0280(4) Uani 1 1 d . . .
H23A H 0.5113 -0.0749 0.1806 0.042 Uiso 1 1 calc R . .
H23B H 0.6401 0.0568 0.2047 0.042 Uiso 1 1 calc R . .
H23C H 0.5415 0.0353 0.1338 0.042 Uiso 1 1 calc R . .
C24 C 0.1880(3) -0.0560(3) 0.33564(19) 0.0470(7) Uani 1 1 d . . .
H24A H 0.1165 -0.0326 0.3309 0.070 Uiso 1 1 calc R . .
H24B H 0.2107 -0.0522 0.3887 0.070 Uiso 1 1 calc R . .
H24C H 0.1630 -0.1442 0.3058 0.070 Uiso 1 1 calc R . .
C25 C 0.4571(2) 0.3986(2) 0.31745(13) 0.0292(4) Uani 1 1 d . . .
H25A H 0.4395 0.4252 0.2720 0.044 Uiso 1 1 calc R . .
H25B H 0.5457 0.4541 0.3405 0.044 Uiso 1 1 calc R . .
H25C H 0.3988 0.4071 0.3534 0.044 Uiso 1 1 calc R . .
C26 C 0.58077(18) 0.41443(19) 0.16650(11) 0.0205(3) Uani 1 1 d . . .
C27 C 0.46180(19) 0.3422(2) 0.11980(11) 0.0238(4) Uani 1 1 d . . .
C28 C 0.4068(2) 0.4087(2) 0.08546(12) 0.0284(4) Uani 1 1 d . . .
H28 H 0.3262 0.3602 0.0549 0.034 Uiso 1 1 calc R . .
C29 C 0.4645(2) 0.5415(2) 0.09416(13) 0.0300(4) Uani 1 1 d . . .
C30 C 0.5852(2) 0.6094(2) 0.13521(13) 0.0292(4) Uani 1 1 d . . .
H30 H 0.6289 0.7002 0.1388 0.035 Uiso 1 1 calc R . .
C31 C 0.64499(19) 0.5491(2) 0.17160(12) 0.0246(4) Uani 1 1 d . . .
C32 C 0.3896(2) 0.1962(2) 0.10151(14) 0.0351(5) Uani 1 1 d . . .
H32A H 0.3362 0.1692 0.1410 0.053 Uiso 1 1 calc R . .
H32B H 0.4506 0.1576 0.0987 0.053 Uiso 1 1 calc R . .
H32C H 0.3353 0.1669 0.0529 0.053 Uiso 1 1 calc R . .
C33 C 0.3997(3) 0.6108(3) 0.05902(16) 0.0427(6) Uani 1 1 d . . .
H33A H 0.3551 0.5586 0.0090 0.064 Uiso 1 1 calc R . .
H33B H 0.4641 0.6954 0.0543 0.064 Uiso 1 1 calc R . .
H33C H 0.3380 0.6233 0.0910 0.064 Uiso 1 1 calc R . .
C34 C 0.7768(2) 0.6338(2) 0.21419(16) 0.0383(5) Uani 1 1 d . . .
H34A H 0.8087 0.7197 0.2025 0.057 Uiso 1 1 calc R . .
H34B H 0.8346 0.5941 0.1993 0.057 Uiso 1 1 calc R . .
H34C H 0.7727 0.6426 0.2684 0.057 Uiso 1 1 calc R . .
C35 C 1.0190(2) 0.6805(3) 0.46622(15) 0.0386(5) Uani 1 1 d . . .
H35A H 1.0777 0.6889 0.5099 0.046 Uiso 1 1 calc R . .
H35B H 1.0565 0.6655 0.4195 0.046 Uiso 1 1 calc R . .
C36 C 0.9962(3) 0.8007(3) 0.47376(16) 0.0425(6) Uani 1 1 d . . .
H36A H 0.9618 0.8053 0.4243 0.051 Uiso 1 1 calc R . .
H36B H 1.0769 0.8796 0.4929 0.051 Uiso 1 1 calc R . .
C37 C 0.9001(3) 0.7896(2) 0.52905(15) 0.0391(5) Uani 1 1 d . . .
H37A H 0.8697 0.8579 0.5302 0.047 Uiso 1 1 calc R . .
H37B H 0.9395 0.7996 0.5804 0.047 Uiso 1 1 calc R . .
C38 C 0.7889(2) 0.6553(2) 0.50206(13) 0.0351(5) Uani 1 1 d . . .
H38A H 0.7275 0.6562 0.4631 0.042 Uiso 1 1 calc R . .
H38B H 0.7432 0.6262 0.5446 0.042 Uiso 1 1 calc R . .
C39 C 0.5803(3) 0.2066(3) 0.45536(18) 0.0539(7) Uani 1 1 d . . .
H39A H 0.5016 0.1330 0.4269 0.065 Uiso 1 1 calc R . .
H39B H 0.6400 0.2390 0.4188 0.065 Uiso 1 1 calc R . .
C40 C 0.6172(4) 0.8920(3) 0.3533(2) 0.0616(8) Uani 1 1 d . . .
H40A H 0.5778 0.9218 0.3955 0.074 Uiso 1 1 calc R . .
H40B H 0.6426 0.9575 0.3222 0.074 Uiso 1 1 calc R . .
Cl2 Cl 0.65071(7) 0.15201(9) 0.51939(5) 0.05959(19) Uani 1 1 d . . .
Cl3 Cl 0.54191(9) 0.33106(9) 0.50088(5) 0.0631(2) Uani 1 1 d . . .
Cl4 Cl 0.50473(11) 0.74635(9) 0.29901(6) 0.0743(3) Uani 1 1 d . . .
Cl5 Cl 0.75310(14) 0.88321(13) 0.38969(10) 0.1142(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.3007(5) . ?
Au1 S1 2.3289(5) . ?
Al1 C9 2.037(2) . ?
Al1 C13 2.051(2) . ?
Al1 C1 2.0706(18) . ?
Al1 Cl1 2.2762(7) . ?
P1 C1 1.8369(18) . ?
P1 C26 1.8420(19) . ?
P1 C17 1.8556(19) . ?
S1 C35 1.827(3) . ?
S1 C38 1.832(2) . ?
C1 C2 1.345(3) . ?
C2 C3 1.479(3) . ?
C2 H2 0.9500 . ?
C3 C8 1.384(3) . ?
C3 C4 1.391(3) . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.532(3) . ?
C9 C11 1.537(3) . ?
C9 C12 1.538(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.526(3) . ?
C13 C15 1.534(3) . ?
C13 C16 1.545(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.407(3) . ?
C17 C22 1.418(3) . ?
C18 C19 1.399(3) . ?
C18 C23 1.497(3) . ?
C19 C20 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(3) . ?
C20 C24 1.509(3) . ?
C21 C22 1.399(3) . ?
C21 H21 0.9500 . ?
C22 C25 1.513(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.410(3) . ?
C26 C27 1.416(3) . ?
C27 C28 1.400(3) . ?
C27 C32 1.509(3) . ?
C28 C29 1.378(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(3) . ?
C29 C33 1.512(3) . ?
C30 C31 1.399(3) . ?
C30 H30 0.9500 . ?
C31 C34 1.508(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.510(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.515(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.527(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 Cl2 1.752(3) . ?
C39 Cl3 1.758(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 Cl4 1.725(4) . ?
C40 Cl5 1.735(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 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
P1 Au1 S1 170.393(19) . . ?
C9 Al1 C13 114.50(9) . . ?
C9 Al1 C1 117.87(8) . . ?
C13 Al1 C1 114.08(8) . . ?
C9 Al1 Cl1 102.66(6) . . ?
C13 Al1 Cl1 105.28(6) . . ?
C1 Al1 Cl1 99.46(6) . . ?
C1 P1 C26 108.49(8) . . ?
C1 P1 C17 118.90(8) . . ?
C26 P1 C17 104.32(8) . . ?
C1 P1 Au1 108.05(6) . . ?
C26 P1 Au1 117.86(6) . . ?
C17 P1 Au1 99.57(6) . . ?
C35 S1 C38 94.30(12) . . ?
C35 S1 Au1 109.52(9) . . ?
C38 S1 Au1 106.11(8) . . ?
C2 C1 P1 112.52(14) . . ?
C2 C1 Al1 125.30(14) . . ?
P1 C1 Al1 121.76(10) . . ?
C1 C2 C3 126.66(17) . . ?
C1 C2 H2 116.7 . . ?
C3 C2 H2 116.7 . . ?
C8 C3 C4 118.5(2) . . ?
C8 C3 C2 121.38(19) . . ?
C4 C3 C2 120.02(19) . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 120.1(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 120.6(2) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C11 105.9(2) . . ?
C10 C9 C12 106.8(2) . . ?
C11 C9 C12 106.83(19) . . ?
C10 C9 Al1 114.10(14) . . ?
C11 C9 Al1 115.84(15) . . ?
C12 C9 Al1 106.86(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 107.55(18) . . ?
C14 C13 C16 106.56(18) . . ?
C15 C13 C16 106.01(18) . . ?
C14 C13 Al1 113.68(14) . . ?
C15 C13 Al1 109.58(15) . . ?
C16 C13 Al1 113.03(15) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.28(17) . . ?
C18 C17 P1 124.62(14) . . ?
C22 C17 P1 116.09(14) . . ?
C19 C18 C17 119.18(18) . . ?
C19 C18 C23 116.95(18) . . ?
C17 C18 C23 123.83(18) . . ?
C20 C19 C18 122.4(2) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 117.74(19) . . ?
C19 C20 C24 121.0(2) . . ?
C21 C20 C24 121.2(2) . . ?
C20 C21 C22 122.8(2) . . ?
C20 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C17 118.55(19) . . ?
C21 C22 C25 116.26(18) . . ?
C17 C22 C25 125.17(18) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 118.96(17) . . ?
C31 C26 P1 119.18(14) . . ?
C27 C26 P1 121.85(14) . . ?
C28 C27 C26 118.73(19) . . ?
C28 C27 C32 116.25(18) . . ?
C26 C27 C32 124.99(17) . . ?
C29 C28 C27 122.7(2) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C28 C29 C30 117.72(19) . . ?
C28 C29 C33 121.3(2) . . ?
C30 C29 C33 120.9(2) . . ?
C29 C30 C31 122.3(2) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
C30 C31 C26 119.21(19) . . ?
C30 C31 C34 117.18(19) . . ?
C26 C31 C34 123.61(18) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 S1 105.18(17) . . ?
C36 C35 H35A 110.7 . . ?
S1 C35 H35A 110.7 . . ?
C36 C35 H35B 110.7 . . ?
S1 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C35 C36 C37 106.2(2) . . ?
C35 C36 H36A 110.5 . . ?
C37 C36 H36A 110.5 . . ?
C35 C36 H36B 110.5 . . ?
C37 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
C36 C37 C38 106.8(2) . . ?
C36 C37 H37A 110.4 . . ?
C38 C37 H37A 110.4 . . ?
C36 C37 H37B 110.4 . . ?
C38 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C37 C38 S1 105.50(16) . . ?
C37 C38 H38A 110.6 . . ?
S1 C38 H38A 110.6 . . ?
C37 C38 H38B 110.6 . . ?
S1 C38 H38B 110.6 . . ?
H38A C38 H38B 108.8 . . ?
Cl2 C39 Cl3 111.91(18) . . ?
Cl2 C39 H39A 109.2 . . ?
Cl3 C39 H39A 109.2 . . ?
Cl2 C39 H39B 109.2 . . ?
Cl3 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
Cl4 C40 Cl5 113.5(2) . . ?
Cl4 C40 H40A 108.9 . . ?
Cl5 C40 H40A 108.9 . . ?
Cl4 C40 H40B 108.9 . . ?
Cl5 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        29.57
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.235
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.076


#===END
_database_code_depnum_ccdc_archive 'CCDC 1014330'
