# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

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

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 1476913'
_audit_update_record             
;
2016-04-27 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;

_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H21 N2 O2 P W2'
_chemical_formula_sum            'C22 H21 N2 O2 P W2'
_chemical_formula_weight         744.08

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

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

_cell_length_a                   10.2924(7)
_cell_length_b                   16.6964(10)
_cell_length_c                   12.2534(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.101(2)
_cell_angle_gamma                90
_cell_volume                     2105.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6945
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.17
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       Plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    2.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    11.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_T_max  0.454
_shelx_estimated_absorpt_T_min   0.148
_shelx_estimated_absorpt_T_max   0.558

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

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.095606
_diffrn_orient_matrix_ub_12      0.010088
_diffrn_orient_matrix_ub_13      0.00486
_diffrn_orient_matrix_ub_21      0.017283
_diffrn_orient_matrix_ub_22      -0.056603
_diffrn_orient_matrix_ub_23      -0.022355
_diffrn_orient_matrix_ub_31      0.000821
_diffrn_orient_matrix_ub_32      0.016778
_diffrn_orient_matrix_ub_33      -0.078338
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_number            24129
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         28.346
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_number_total             5241
_reflns_number_gt                3553
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.37A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

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

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+35.9346P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5241
_refine_ls_number_parameters     263
_refine_ls_number_restraints     326
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.12
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.844
_refine_diff_density_min         -2.536
_refine_diff_density_rms         0.29

#----------------------------------------------------------------------------#
#                   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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
W W -0.849 6.8722 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.12641(6) 0.48342(4) 0.80834(6) 0.02569(15) Uani 1 d . .
H01 H 0.2591 0.5033 0.9069 0.039 Uiso 1 d . .
W2 W 0.39046(6) 0.51536(4) 0.80517(6) 0.02551(16) Uani 1 d . .
P1 P 0.2561(5) 0.4977(3) 0.6458(2) 0.0213(6) Uani 1 d . .
N1 N 0.0557(13) 0.5814(7) 0.8115(14) 0.034(3) Uani 1 d . .
N2 N 0.4512(12) 0.4160(7) 0.8217(12) 0.027(3) Uani 1 d . .
O1 O -0.0062(13) 0.6425(7) 0.8245(12) 0.045(3) Uani 1 d . .
O2 O 0.5046(13) 0.3511(7) 0.8348(10) 0.038(3) Uani 1 d . .
C1 C 0.127(2) 0.3422(10) 0.8192(15) 0.047(3) Uani 1 d . .
H1 H 0.205 0.312 0.8103 0.057 Uiso 1 calc . .
C2 C 0.0433(19) 0.3632(10) 0.7365(16) 0.044(3) Uani 1 d . .
H2 H 0.0537 0.3502 0.6616 0.052 Uiso 1 calc . .
C3 C -0.0623(19) 0.4079(10) 0.7817(18) 0.047(3) Uani 1 d . .
H3 H -0.1346 0.4313 0.7455 0.056 Uiso 1 calc . .
C4 C -0.029(2) 0.4082(11) 0.9014(17) 0.050(4) Uani 1 d . .
H4 H -0.0802 0.4313 0.9576 0.059 Uiso 1 calc . .
C5 C 0.083(2) 0.3712(10) 0.9152(17) 0.048(3) Uani 1 d . .
H5 H 0.126 0.3655 0.9833 0.058 Uiso 1 calc . .
C6 C 0.404(2) 0.6557(10) 0.7902(18) 0.056(4) Uani 1 d . .
H6 H 0.3301 0.6868 0.7707 0.067 Uiso 1 calc . .
C7 C 0.4895(19) 0.6225(10) 0.7190(16) 0.049(4) Uani 1 d . .
H7 H 0.4865 0.6254 0.6416 0.059 Uiso 1 calc . .
C8 C 0.5850(19) 0.5823(12) 0.7838(17) 0.049(3) Uani 1 d . .
H8 H 0.6582 0.554 0.7566 0.059 Uiso 1 calc . .
C9 C 0.5546(19) 0.5911(10) 0.8886(16) 0.042(3) Uani 1 d . .
H9 H 0.6017 0.57 0.9488 0.051 Uiso 1 calc . .
C10 C 0.441(2) 0.6371(11) 0.8948(18) 0.052(4) Uani 1 d . .
H10 H 0.3974 0.6526 0.9597 0.062 Uiso 1 calc . .
C11 C 0.2663(15) 0.4088(8) 0.5570(14) 0.023(3) Uani 1 d . .
C12 C 0.3442(16) 0.3458(8) 0.5846(13) 0.027(3) Uani 1 d . .
H12 H 0.3971 0.3484 0.6481 0.032 Uiso 1 calc . .
C13 C 0.3456(19) 0.2771(10) 0.5182(15) 0.038(4) Uani 1 d . .
H13 H 0.4018 0.2338 0.5357 0.045 Uiso 1 calc . .
C14 C 0.2647(17) 0.2719(9) 0.4266(15) 0.031(3) Uani 1 d . .
H14 H 0.264 0.225 0.3828 0.038 Uiso 1 calc . .
C15 C 0.1870(16) 0.3352(9) 0.4013(14) 0.029(3) Uani 1 d . .
H15 H 0.1333 0.3321 0.3383 0.035 Uiso 1 calc . .
C16 C 0.1835(17) 0.4037(10) 0.4639(14) 0.029(3) Uani 1 d . .
H16 H 0.127 0.4466 0.4455 0.035 Uiso 1 calc . .
C17 C 0.2394(15) 0.5821(9) 0.5525(14) 0.025(3) Uani 1 d . .
C18 C 0.1585(17) 0.6461(9) 0.5766(14) 0.028(3) Uani 1 d . .
H18 H 0.1044 0.6435 0.6393 0.034 Uiso 1 calc . .
C19 C 0.1552(18) 0.7134(10) 0.5113(13) 0.034(4) Uani 1 d . .
H19 H 0.1007 0.7573 0.5297 0.04 Uiso 1 calc . .
C20 C 0.2314(17) 0.7163(10) 0.4194(15) 0.034(3) Uani 1 d . .
H20 H 0.2289 0.762 0.3732 0.04 Uiso 1 calc . .
C21 C 0.3112(17) 0.6527(10) 0.3945(14) 0.033(3) Uani 1 d . .
H21 H 0.3639 0.6546 0.331 0.039 Uiso 1 calc . .
C22 C 0.3150(16) 0.5858(9) 0.4620(13) 0.026(3) Uani 1 d . .
H22 H 0.3709 0.5423 0.4447 0.031 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   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
W1 N1 1.792(12) . ?
W1 C5 2.331(17) . ?
W1 C4 2.333(19) . ?
W1 C3 2.338(17) . ?
W1 C2 2.352(17) . ?
W1 C1 2.362(16) . ?
W1 P1 2.412(4) . ?
W1 W2 2.7699(7) . ?
W1 H01 1.8512 . ?
W2 N2 1.784(13) . ?
W2 C8 2.309(18) . ?
W2 C7 2.315(16) . ?
W2 C9 2.344(17) . ?
W2 C6 2.355(17) . ?
W2 C10 2.367(18) . ?
W2 P1 2.409(3) . ?
W2 H01 1.8513 . ?
P1 C17 1.823(16) . ?
P1 C11 1.844(15) . ?
N1 O1 1.213(16) . ?
N2 O2 1.227(16) . ?
C1 C5 1.35(3) . ?
C1 C2 1.38(3) . ?
C1 H1 0.95 . ?
C2 C3 1.43(3) . ?
C2 H2 0.95 . ?
C3 C4 1.51(3) . ?
C3 H3 0.95 . ?
C4 C5 1.32(3) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C6 C7 1.36(3) . ?
C6 C10 1.37(3) . ?
C6 H6 0.95 . ?
C7 C8 1.43(3) . ?
C7 H7 0.95 . ?
C8 C9 1.33(3) . ?
C8 H8 0.95 . ?
C9 C10 1.40(3) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?
C11 C12 1.36(2) . ?
C11 C16 1.43(2) . ?
C12 C13 1.41(2) . ?
C12 H12 0.95 . ?
C13 C14 1.40(3) . ?
C13 H13 0.95 . ?
C14 C15 1.36(2) . ?
C14 H14 0.95 . ?
C15 C16 1.38(2) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C17 C22 1.36(2) . ?
C17 C18 1.39(2) . ?
C18 C19 1.38(2) . ?
C18 H18 0.95 . ?
C19 C20 1.37(2) . ?
C19 H19 0.95 . ?
C20 C21 1.38(2) . ?
C20 H20 0.95 . ?
C21 C22 1.39(2) . ?
C21 H21 0.95 . ?
C22 H22 0.95 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W1 C5 130.1(7) . . ?
N1 W1 C4 101.7(7) . . ?
C5 W1 C4 32.8(7) . . ?
N1 W1 C3 99.1(6) . . ?
C5 W1 C3 58.9(7) . . ?
C4 W1 C3 37.6(7) . . ?
N1 W1 C2 129.8(7) . . ?
C5 W1 C2 56.9(7) . . ?
C4 W1 C2 58.3(7) . . ?
C3 W1 C2 35.5(6) . . ?
N1 W1 C1 155.9(7) . . ?
C5 W1 C1 33.5(6) . . ?
C4 W1 C1 55.8(7) . . ?
C3 W1 C1 58.2(7) . . ?
C2 W1 C1 34.0(6) . . ?
N1 W1 P1 98.8(5) . . ?
C5 W1 P1 130.6(5) . . ?
C4 W1 P1 146.9(5) . . ?
C3 W1 P1 113.5(5) . . ?
C2 W1 P1 88.7(5) . . ?
C1 W1 P1 98.2(5) . . ?
N1 W1 W2 102.9(4) . . ?
C5 W1 W2 110.7(5) . . ?
C4 W1 W2 141.6(6) . . ?
C3 W1 W2 156.4(5) . . ?
C2 W1 W2 121.0(5) . . ?
C1 W1 W2 100.9(5) . . ?
P1 W1 W2 54.88(10) . . ?
N1 W1 H01 97 . . ?
C5 W1 H01 85.5 . . ?
C4 W1 H01 106.5 . . ?
C3 W1 H01 143.1 . . ?
C2 W1 H01 131.6 . . ?
C1 W1 H01 98 . . ?
P1 W1 H01 96.4 . . ?
W2 W1 H01 41.6 . . ?
N2 W2 C8 99.2(7) . . ?
N2 W2 C7 128.0(7) . . ?
C8 W2 C7 36.0(6) . . ?
N2 W2 C9 101.5(6) . . ?
C8 W2 C9 33.2(7) . . ?
C7 W2 C9 57.6(6) . . ?
N2 W2 C6 156.0(7) . . ?
C8 W2 C6 57.2(7) . . ?
C7 W2 C6 33.9(7) . . ?
C9 W2 C6 56.9(7) . . ?
N2 W2 C10 132.0(7) . . ?
C8 W2 C10 56.4(8) . . ?
C7 W2 C10 56.8(7) . . ?
C9 W2 C10 34.6(7) . . ?
C6 W2 C10 33.8(7) . . ?
N2 W2 P1 100.3(4) . . ?
C8 W2 P1 117.6(5) . . ?
C7 W2 P1 88.7(4) . . ?
C9 W2 P1 146.3(5) . . ?
C6 W2 P1 95.3(5) . . ?
C10 W2 P1 127.3(5) . . ?
N2 W2 W1 99.4(4) . . ?
C8 W2 W1 161.1(5) . . ?
C7 W2 W1 126.0(5) . . ?
C9 W2 W1 143.5(5) . . ?
C6 W2 W1 104.5(5) . . ?
C10 W2 W1 111.9(6) . . ?
P1 W2 W1 54.98(10) . . ?
N2 W2 H01 94.5 . . ?
C8 W2 H01 139.8 . . ?
C7 W2 H01 135.6 . . ?
C9 W2 H01 107 . . ?
C6 W2 H01 101.8 . . ?
C10 W2 H01 86.6 . . ?
P1 W2 H01 96.5 . . ?
W1 W2 H01 41.6 . . ?
C17 P1 C11 105.0(5) . . ?
C17 P1 W2 117.9(5) . . ?
C11 P1 W2 122.9(5) . . ?
C17 P1 W1 122.9(6) . . ?
C11 P1 W1 116.1(5) . . ?
W2 P1 W1 70.14(7) . . ?
O1 N1 W1 169.8(14) . . ?
O2 N2 W2 173.7(12) . . ?
C5 C1 C2 109.5(19) . . ?
C5 C1 W1 72.0(10) . . ?
C2 C1 W1 72.6(10) . . ?
C5 C1 H1 125.3 . . ?
C2 C1 H1 125.3 . . ?
W1 C1 H1 121.8 . . ?
C1 C2 C3 109.0(17) . . ?
C1 C2 W1 73.4(10) . . ?
C3 C2 W1 71.7(9) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 H2 125.5 . . ?
W1 C2 H2 121.1 . . ?
C2 C3 C4 102.0(18) . . ?
C2 C3 W1 72.8(10) . . ?
C4 C3 W1 71.0(11) . . ?
C2 C3 H3 129 . . ?
C4 C3 H3 129 . . ?
W1 C3 H3 119.6 . . ?
C5 C4 C3 109(2) . . ?
C5 C4 W1 73.5(12) . . ?
C3 C4 W1 71.4(10) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
W1 C4 H4 121.2 . . ?
C4 C5 C1 111(2) . . ?
C4 C5 W1 73.7(12) . . ?
C1 C5 W1 74.5(10) . . ?
C4 C5 H5 124.6 . . ?
C1 C5 H5 124.6 . . ?
W1 C5 H5 118.8 . . ?
C7 C6 C10 109(2) . . ?
C7 C6 W2 71.5(10) . . ?
C10 C6 W2 73.6(11) . . ?
C7 C6 H6 125.4 . . ?
C10 C6 H6 125.4 . . ?
W2 C6 H6 121.1 . . ?
C6 C7 C8 106.3(17) . . ?
C6 C7 W2 74.7(10) . . ?
C8 C7 W2 71.7(10) . . ?
C6 C7 H7 126.9 . . ?
C8 C7 H7 126.9 . . ?
W2 C7 H7 118.8 . . ?
C9 C8 C7 109(2) . . ?
C9 C8 W2 74.8(12) . . ?
C7 C8 W2 72.2(10) . . ?
C9 C8 H8 125.6 . . ?
C7 C8 H8 125.6 . . ?
W2 C8 H8 119.1 . . ?
C8 C9 C10 108.1(19) . . ?
C8 C9 W2 71.9(11) . . ?
C10 C9 W2 73.6(10) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
W2 C9 H9 120.3 . . ?
C6 C10 C9 108(2) . . ?
C6 C10 W2 72.6(11) . . ?
C9 C10 W2 71.8(10) . . ?
C6 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
W2 C10 H10 121.2 . . ?
C12 C11 C16 120.2(14) . . ?
C12 C11 P1 120.6(12) . . ?
C16 C11 P1 119.1(11) . . ?
C11 C12 C13 119.5(16) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.5(16) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.0(15) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 122.3(16) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 C11 118.6(15) . . ?
C15 C16 H16 120.7 . . ?
C11 C16 H16 120.7 . . ?
C22 C17 C18 119.0(14) . . ?
C22 C17 P1 119.6(11) . . ?
C18 C17 P1 121.2(13) . . ?
C19 C18 C17 121.2(16) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 119.3(16) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 119.7(16) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.3(16) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 120.4(14) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 W1 N1 O1 -10(9) . . . . ?
C4 W1 N1 O1 8(8) . . . . ?
C3 W1 N1 O1 47(8) . . . . ?
C2 W1 N1 O1 67(8) . . . . ?
C1 W1 N1 O1 28(9) . . . . ?
P1 W1 N1 O1 162(8) . . . . ?
W2 W1 N1 O1 -142(8) . . . . ?
C5 C1 C2 C3 -0.4(19) . . . . ?
W1 C1 C2 C3 -63.3(11) . . . . ?
C5 C1 C2 W1 63.0(13) . . . . ?
C1 C2 C3 C4 -1.1(18) . . . . ?
W1 C2 C3 C4 -65.6(11) . . . . ?
C1 C2 C3 W1 64.4(12) . . . . ?
C2 C3 C4 C5 2.4(19) . . . . ?
W1 C3 C4 C5 -64.5(13) . . . . ?
C2 C3 C4 W1 66.9(11) . . . . ?
C3 C4 C5 C1 -3(2) . . . . ?
W1 C4 C5 C1 -65.9(13) . . . . ?
C3 C4 C5 W1 63.1(12) . . . . ?
C2 C1 C5 C4 2(2) . . . . ?
W1 C1 C5 C4 65.4(14) . . . . ?
C2 C1 C5 W1 -63.4(12) . . . . ?
C10 C6 C7 C8 -0.8(19) . . . . ?
W2 C6 C7 C8 -65.3(11) . . . . ?
C10 C6 C7 W2 64.5(13) . . . . ?
C6 C7 C8 C9 1(2) . . . . ?
W2 C7 C8 C9 -66.5(14) . . . . ?
C6 C7 C8 W2 67.3(12) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
W2 C8 C9 C10 -65.2(13) . . . . ?
C7 C8 C9 W2 64.8(12) . . . . ?
C7 C6 C10 C9 1(2) . . . . ?
W2 C6 C10 C9 63.6(12) . . . . ?
C7 C6 C10 W2 -63.1(12) . . . . ?
C8 C9 C10 C6 0(2) . . . . ?
W2 C9 C10 C6 -64.2(13) . . . . ?
C8 C9 C10 W2 64.1(14) . . . . ?
C17 P1 C11 C12 144.2(12) . . . . ?
W2 P1 C11 C12 5.7(16) . . . . ?
W1 P1 C11 C12 -76.7(14) . . . . ?
C17 P1 C11 C16 -41.1(16) . . . . ?
W2 P1 C11 C16 -179.6(11) . . . . ?
W1 P1 C11 C16 98.0(13) . . . . ?
C16 C11 C12 C13 2(3) . . . . ?
P1 C11 C12 C13 177.0(13) . . . . ?
C11 C12 C13 C14 -2(3) . . . . ?
C12 C13 C14 C15 2(3) . . . . ?
C13 C14 C15 C16 -1(3) . . . . ?
C14 C15 C16 C11 1(3) . . . . ?
C12 C11 C16 C15 -2(2) . . . . ?
P1 C11 C16 C15 -176.7(13) . . . . ?
C11 P1 C17 C22 -43.8(16) . . . . ?
W2 P1 C17 C22 97.3(13) . . . . ?
W1 P1 C17 C22 -179.4(11) . . . . ?
C11 P1 C17 C18 141.5(12) . . . . ?
W2 P1 C17 C18 -77.4(14) . . . . ?
W1 P1 C17 C18 5.9(16) . . . . ?
C22 C17 C18 C19 -1(3) . . . . ?
P1 C17 C18 C19 173.7(13) . . . . ?
C17 C18 C19 C20 1(3) . . . . ?
C18 C19 C20 C21 -1(3) . . . . ?
C19 C20 C21 C22 0(3) . . . . ?
C18 C17 C22 C21 0(2) . . . . ?
P1 C17 C22 C21 -174.8(13) . . . . ?
C20 C21 C22 C17 1(3) . . . . ?

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

data_compound6
_database_code_depnum_ccdc_archive 'CCDC 1476914'
_audit_update_record             
;
2016-04-27 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;

_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C43 H41 Au N2 O2 P2 W2, C H2 Cl2'
_chemical_formula_sum            'C44 H43 Au Cl2 N2 O2 P2 W2'
_chemical_formula_weight         1329.30

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.4510(17)
_cell_length_b                   11.1889(8)
_cell_length_c                   33.062(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.422(4)
_cell_angle_gamma                90
_cell_volume                     9108.9(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    1952
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      24.77
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5024
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    8.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER Sadabs'
_exptl_absorpt_correction_T_min  0.1596
_exptl_absorpt_correction_T_max  0.2603

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

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromador  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_number            66036
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.323
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             9294
_reflns_number_gt                6277
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'BRUKER APEX'
_computing_cell_refinement       'BRUKER APEX'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+282.0319P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9294
_refine_ls_number_parameters     526
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1355
_refine_ls_wR_factor_gt          0.119
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.662
_refine_diff_density_min         -1.759
_refine_diff_density_rms         0.242

#----------------------------------------------------------------------------#
#                   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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
W W -0.849 6.8722 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.36338(2) 0.78339(5) 0.66120(2) 0.03002(14) Uani 1 d . .
W2 W 0.33303(2) 0.67631(5) 0.58139(2) 0.02981(14) Uani 1 d . .
Au1 Au 0.26660(2) 0.83861(5) 0.59867(2) 0.03591(15) Uani 1 d . .
P1 P 0.41508(13) 0.6321(3) 0.64257(9) 0.0288(7) Uani 1 d . .
P2 P 0.19422(14) 0.9377(3) 0.60819(10) 0.0355(8) Uani 1 d . .
N1 N 0.3326(4) 0.6822(11) 0.6854(4) 0.044(3) Uani 1 d . .
N2 N 0.3622(4) 0.7742(10) 0.5534(3) 0.033(2) Uani 1 d . .
O1 O 0.3094(4) 0.6144(9) 0.7034(3) 0.049(2) Uani 1 d . .
O2 O 0.3809(4) 0.8345(9) 0.5313(3) 0.046(2) Uani 1 d . .
C1 C 0.4452(6) 0.8846(13) 0.6976(4) 0.047(4) Uani 1 d . .
H1 H 0.4773 0.8409 0.7068 0.056 Uiso 1 calc . .
C2 C 0.4118(5) 0.9027(12) 0.7214(4) 0.042(3) Uani 1 d . .
H2 H 0.4185 0.8753 0.7495 0.05 Uiso 1 calc . .
C3 C 0.3666(6) 0.9690(12) 0.6959(4) 0.043(3) Uani 1 d . .
H3 H 0.3373 0.9903 0.7036 0.051 Uiso 1 calc . .
C4 C 0.3731(6) 0.9977(12) 0.6567(5) 0.047(4) Uani 1 d . .
H4 H 0.3495 1.0438 0.6343 0.057 Uiso 1 calc . .
C5 C 0.4219(6) 0.9437(13) 0.6573(5) 0.051(4) Uani 1 d . .
H5 H 0.436 0.9468 0.6353 0.061 Uiso 1 calc . .
C6 C 0.2456(6) 0.6020(13) 0.5404(4) 0.049(4) Uani 1 d . .
H6 H 0.2172 0.6558 0.5287 0.059 Uiso 1 calc . .
C7 C 0.2813(6) 0.5607(14) 0.5205(4) 0.050(4) Uani 1 d . .
H7 H 0.28 0.5809 0.4929 0.06 Uiso 1 calc . .
C8 C 0.3188(6) 0.4848(13) 0.5495(5) 0.053(4) Uani 1 d . .
H8 H 0.3478 0.4471 0.5452 0.063 Uiso 1 calc . .
C9 C 0.3048(6) 0.4756(13) 0.5862(4) 0.044(3) Uani 1 d . .
H9 H 0.3226 0.4285 0.6104 0.053 Uiso 1 calc . .
C10 C 0.2612(6) 0.5466(13) 0.5809(4) 0.043(4) Uani 1 d . .
H10 H 0.2445 0.5567 0.6011 0.052 Uiso 1 calc . .
C11 C 0.2172(5) 1.0645(12) 0.6442(4) 0.034(3) Uani 1 d . .
C12 C 0.2138(5) 1.0659(13) 0.6851(4) 0.037(3) Uani 1 d . .
H12 H 0.1969 1.0031 0.6936 0.044 Uiso 1 calc . .
C13 C 0.2353(5) 1.1593(12) 0.7132(4) 0.035(3) Uani 1 d . .
H13 H 0.2336 1.1567 0.7408 0.042 Uiso 1 calc . .
C14 C 0.2589(5) 1.2555(12) 0.7020(4) 0.039(3) Uani 1 d . .
C15 C 0.2620(7) 1.2541(14) 0.6608(5) 0.058(4) Uani 1 d . .
H15 H 0.2781 1.3178 0.652 0.069 Uiso 1 calc . .
C16 C 0.2412(7) 1.1584(14) 0.6327(4) 0.055(4) Uani 1 d . .
H16 H 0.2439 1.1591 0.6055 0.066 Uiso 1 calc . .
C17 C 0.2810(7) 1.3565(13) 0.7337(4) 0.058(4) Uani 1 d . .
H17A H 0.2537 1.3833 0.7443 0.087 Uiso 1 calc . .
H17B H 0.2914 1.4215 0.7195 0.087 Uiso 1 calc . .
H17C H 0.3122 1.3292 0.7577 0.087 Uiso 1 calc . .
C18 C 0.1603(5) 0.8376(12) 0.6337(4) 0.037(3) Uani 1 d . .
C19 C 0.1832(5) 0.7283(13) 0.6499(4) 0.042(3) Uani 1 d . .
H19 H 0.2167 0.7077 0.6487 0.051 Uiso 1 calc . .
C20 C 0.1573(6) 0.6498(13) 0.6678(4) 0.045(4) Uani 1 d . .
H20 H 0.1734 0.5765 0.6782 0.054 Uiso 1 calc . .
C21 C 0.1078(6) 0.6777(13) 0.6704(4) 0.044(3) Uani 1 d . .
C22 C 0.0853(6) 0.7914(13) 0.6556(4) 0.041(3) Uani 1 d . .
H22 H 0.0526 0.8138 0.6577 0.049 Uiso 1 calc . .
C23 C 0.1121(6) 0.8692(13) 0.6378(4) 0.041(3) Uani 1 d . .
H23 H 0.0973 0.9442 0.6284 0.05 Uiso 1 calc . .
C24 C 0.0784(6) 0.5934(14) 0.6887(4) 0.056(4) Uani 1 d . .
H24A H 0.043 0.578 0.6675 0.084 Uiso 1 calc . .
H24B H 0.075 0.6279 0.7142 0.084 Uiso 1 calc . .
H24C H 0.0984 0.5199 0.6963 0.084 Uiso 1 calc . .
C25 C 0.1392(5) 0.9897(12) 0.5616(4) 0.035(3) Uani 1 d . .
C26 C 0.1186(5) 0.9135(14) 0.5251(4) 0.044(4) Uani 1 d . .
H26 H 0.134 0.8383 0.5262 0.053 Uiso 1 calc . .
C27 C 0.0768(5) 0.9474(14) 0.4883(4) 0.046(4) Uani 1 d . .
H27 H 0.0641 0.8946 0.465 0.055 Uiso 1 calc . .
C28 C 0.0525(5) 1.0608(14) 0.4849(4) 0.043(3) Uani 1 d . .
C29 C 0.0727(6) 1.1364(14) 0.5194(4) 0.054(4) Uani 1 d . .
H29 H 0.0572 1.2118 0.5174 0.064 Uiso 1 calc . .
C30 C 0.1158(6) 1.1058(13) 0.5579(4) 0.047(4) Uani 1 d . .
H30 H 0.1289 1.1604 0.5805 0.056 Uiso 1 calc . .
C31 C 0.0055(6) 1.0962(16) 0.4446(4) 0.059(4) Uani 1 d . .
H31A H -0.0266 1.1047 0.4514 0.089 Uiso 1 calc . .
H31B H -0.0003 1.0356 0.4228 0.089 Uiso 1 calc . .
H31C H 0.0135 1.1708 0.4339 0.089 Uiso 1 calc . .
C32 C 0.4230(5) 0.4854(11) 0.6681(4) 0.030(3) Uani 1 d . .
C33 C 0.4182(5) 0.4673(12) 0.7083(3) 0.036(3) Uani 1 d . .
H33 H 0.411 0.5317 0.7231 0.043 Uiso 1 calc . .
C34 C 0.4241(5) 0.3538(13) 0.7263(4) 0.042(3) Uani 1 d . .
H34 H 0.4208 0.3422 0.753 0.051 Uiso 1 calc . .
C35 C 0.4349(5) 0.2594(12) 0.7047(4) 0.042(3) Uani 1 d . .
H35 H 0.4382 0.1832 0.7166 0.05 Uiso 1 calc . .
C36 C 0.4411(5) 0.2761(13) 0.6650(4) 0.043(3) Uani 1 d . .
H36 H 0.4495 0.2117 0.6508 0.051 Uiso 1 calc . .
C37 C 0.4348(6) 0.3864(12) 0.6472(4) 0.042(3) Uani 1 d . .
H37 H 0.4384 0.3969 0.6205 0.051 Uiso 1 calc . .
C38 C 0.4839(5) 0.6680(11) 0.6457(4) 0.030(3) Uani 1 d . .
C39 C 0.4932(5) 0.7446(11) 0.6171(4) 0.032(3) Uani 1 d . .
H39 H 0.464 0.7743 0.5939 0.038 Uiso 1 calc . .
C40 C 0.5447(5) 0.7786(12) 0.6220(4) 0.037(3) Uani 1 d . .
H40 H 0.5498 0.8308 0.6019 0.044 Uiso 1 calc . .
C41 C 0.5896(5) 0.7368(12) 0.6563(4) 0.036(3) Uani 1 d . .
H41 H 0.6248 0.758 0.6594 0.043 Uiso 1 calc . .
C42 C 0.5792(5) 0.6623(13) 0.6856(5) 0.045(3) Uani 1 d . .
H42 H 0.6083 0.6357 0.7096 0.054 Uiso 1 calc . .
C43 C 0.5285(5) 0.6263(12) 0.6809(4) 0.040(3) Uani 1 d . .
H43 H 0.5233 0.5741 0.7009 0.049 Uiso 1 calc . .
Cl1 Cl 0.1218(4) 0.4651(10) 0.5663(3) 0.088(4) Uani 0.5 d A 1
Cl2 Cl 0.0168(5) 0.5630(8) 0.5525(3) 0.086(3) Uani 0.5 d A 1
C90 C 0.0752(16) 0.583(3) 0.5496(10) 0.072(11) Uani 0.5 d A 1
H90A H 0.0916 0.6526 0.5669 0.087 Uiso 0.5 calc A 1
H90B H 0.0699 0.6016 0.5197 0.087 Uiso 0.5 calc A 1
Cl3 Cl 0.3091(7) 0.1750(10) 0.5444(4) 0.125(5) Uani 0.5 d B 2
Cl4 Cl 0.4110(13) 0.117(2) 0.5591(7) 0.257(16) Uani 0.5 d B 2
C99 C 0.353(2) 0.095(5) 0.5376(15) 0.13(2) Uani 0.5 d B 2
H99A H 0.3462 0.0141 0.5455 0.158 Uiso 0.5 calc B 2
H99B H 0.3454 0.0936 0.5066 0.158 Uiso 0.5 calc B 2



#----------------------------------------------------------------------------#
#                   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
W1 N1 1.748(12) . ?
W1 C1 2.347(14) . ?
W1 C2 2.350(12) . ?
W1 C3 2.359(13) . ?
W1 P1 2.394(3) . ?
W1 C5 2.404(15) . ?
W1 C4 2.422(13) . ?
W1 Au1 2.7098(7) . ?
W1 W2 2.7376(7) . ?
W2 N2 1.781(10) . ?
W2 C8 2.357(14) . ?
W2 C7 2.362(13) . ?
W2 C6 2.363(13) . ?
W2 C10 2.387(13) . ?
W2 C9 2.389(14) . ?
W2 P1 2.417(3) . ?
W2 Au1 2.7286(7) . ?
Au1 P2 2.331(3) . ?
P1 C32 1.822(13) . ?
P1 C38 1.830(13) . ?
P2 C25 1.788(12) . ?
P2 C11 1.808(13) . ?
P2 C18 1.823(14) . ?
N1 O1 1.256(14) . ?
N2 O2 1.224(12) . ?
C1 C2 1.395(18) . ?
C1 C5 1.41(2) . ?
C1 H1 0.93 . ?
C2 C3 1.398(18) . ?
C2 H2 0.93 . ?
C3 C4 1.406(19) . ?
C3 H3 0.93 . ?
C4 C5 1.42(2) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C6 C10 1.395(19) . ?
C6 C7 1.41(2) . ?
C6 H6 0.93 . ?
C7 C8 1.39(2) . ?
C7 H7 0.93 . ?
C8 C9 1.396(19) . ?
C8 H8 0.93 . ?
C9 C10 1.359(19) . ?
C9 H9 0.93 . ?
C10 H10 0.93 . ?
C11 C16 1.351(19) . ?
C11 C12 1.388(16) . ?
C12 C13 1.376(17) . ?
C12 H12 0.93 . ?
C13 C14 1.361(18) . ?
C13 H13 0.93 . ?
C14 C15 1.394(18) . ?
C14 C17 1.508(18) . ?
C15 C16 1.39(2) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C18 C23 1.375(18) . ?
C18 C19 1.383(18) . ?
C19 C20 1.373(19) . ?
C19 H19 0.93 . ?
C20 C21 1.382(19) . ?
C20 H20 0.93 . ?
C21 C22 1.414(19) . ?
C21 C24 1.483(19) . ?
C22 C23 1.382(19) . ?
C22 H22 0.93 . ?
C23 H23 0.93 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 C26 1.412(18) . ?
C25 C30 1.424(19) . ?
C26 C27 1.366(18) . ?
C26 H26 0.93 . ?
C27 C28 1.41(2) . ?
C27 H27 0.93 . ?
C28 C29 1.362(19) . ?
C28 C31 1.505(18) . ?
C29 C30 1.407(18) . ?
C29 H29 0.93 . ?
C30 H30 0.93 . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
C32 C33 1.396(16) . ?
C32 C37 1.399(17) . ?
C33 C34 1.386(18) . ?
C33 H33 0.93 . ?
C34 C35 1.361(19) . ?
C34 H34 0.93 . ?
C35 C36 1.395(18) . ?
C35 H35 0.93 . ?
C36 C37 1.350(18) . ?
C36 H36 0.93 . ?
C37 H37 0.93 . ?
C38 C39 1.364(16) . ?
C38 C43 1.400(17) . ?
C39 C40 1.365(17) . ?
C39 H39 0.93 . ?
C40 C41 1.391(17) . ?
C40 H40 0.93 . ?
C41 C42 1.379(18) . ?
C41 H41 0.93 . ?
C42 C43 1.354(17) . ?
C42 H42 0.93 . ?
C43 H43 0.93 . ?
Cl1 C90 1.75(4) . ?
Cl2 C90 1.60(4) . ?
C90 H90A 0.97 . ?
C90 H90B 0.97 . ?
Cl3 C99 1.54(5) . ?
Cl4 C99 1.46(5) . ?
C99 H99A 0.97 . ?
C99 H99B 0.97 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W1 C1 125.0(5) . . ?
N1 W1 C2 100.4(5) . . ?
C1 W1 C2 34.6(4) . . ?
N1 W1 C3 106.7(5) . . ?
C1 W1 C3 57.6(5) . . ?
C2 W1 C3 34.5(4) . . ?
N1 W1 P1 93.7(3) . . ?
C1 W1 P1 88.1(4) . . ?
C2 W1 P1 115.7(3) . . ?
C3 W1 P1 145.6(3) . . ?
N1 W1 C5 157.5(5) . . ?
C1 W1 C5 34.5(5) . . ?
C2 W1 C5 57.2(5) . . ?
C3 W1 C5 57.3(5) . . ?
P1 W1 C5 94.3(4) . . ?
N1 W1 C4 138.3(5) . . ?
C1 W1 C4 57.0(5) . . ?
C2 W1 C4 56.8(5) . . ?
C3 W1 C4 34.2(5) . . ?
P1 W1 C4 127.0(4) . . ?
C5 W1 C4 34.2(5) . . ?
N1 W1 Au1 91.7(3) . . ?
C1 W1 Au1 135.9(4) . . ?
C2 W1 Au1 126.0(3) . . ?
C3 W1 Au1 91.5(3) . . ?
P1 W1 Au1 115.74(8) . . ?
C5 W1 Au1 103.7(4) . . ?
C4 W1 Au1 79.6(4) . . ?
N1 W1 W2 97.8(4) . . ?
C1 W1 W2 126.6(3) . . ?
C2 W1 W2 160.4(4) . . ?
C3 W1 W2 143.1(3) . . ?
P1 W1 W2 55.70(7) . . ?
C5 W1 W2 104.1(4) . . ?
C4 W1 W2 112.0(3) . . ?
Au1 W1 W2 60.117(18) . . ?
N2 W2 C8 110.8(5) . . ?
N2 W2 C7 96.9(5) . . ?
C8 W2 C7 34.2(5) . . ?
N2 W2 C6 115.9(5) . . ?
C8 W2 C6 57.4(5) . . ?
C7 W2 C6 34.7(5) . . ?
N2 W2 C10 149.9(4) . . ?
C8 W2 C10 56.5(5) . . ?
C7 W2 C10 56.6(5) . . ?
C6 W2 C10 34.2(5) . . ?
N2 W2 C9 144.8(5) . . ?
C8 W2 C9 34.2(5) . . ?
C7 W2 C9 56.3(5) . . ?
C6 W2 C9 56.2(5) . . ?
C10 W2 C9 33.1(5) . . ?
N2 W2 P1 97.7(3) . . ?
C8 W2 P1 97.8(4) . . ?
C7 W2 P1 131.6(4) . . ?
C6 W2 P1 143.1(4) . . ?
C10 W2 P1 110.5(4) . . ?
C9 W2 P1 87.6(3) . . ?
N2 W2 Au1 97.7(3) . . ?
C8 W2 Au1 133.6(4) . . ?
C7 W2 Au1 109.0(4) . . ?
C6 W2 Au1 77.5(4) . . ?
C10 W2 Au1 80.4(3) . . ?
C9 W2 Au1 111.8(4) . . ?
P1 W2 Au1 114.28(8) . . ?
N2 W2 W1 101.6(3) . . ?
C8 W2 W1 140.5(4) . . ?
C7 W2 W1 159.3(4) . . ?
C6 W2 W1 126.0(4) . . ?
C10 W2 W1 103.0(3) . . ?
C9 W2 W1 109.6(3) . . ?
P1 W2 W1 54.92(8) . . ?
Au1 W2 W1 59.436(18) . . ?
P2 Au1 W1 126.81(8) . . ?
P2 Au1 W2 165.52(10) . . ?
W1 Au1 W2 60.446(18) . . ?
C32 P1 C38 103.2(6) . . ?
C32 P1 W1 119.8(4) . . ?
C38 P1 W1 118.7(4) . . ?
C32 P1 W2 119.2(4) . . ?
C38 P1 W2 125.0(4) . . ?
W1 P1 W2 69.37(9) . . ?
C25 P2 C11 106.5(6) . . ?
C25 P2 C18 102.4(6) . . ?
C11 P2 C18 106.3(6) . . ?
C25 P2 Au1 119.3(4) . . ?
C11 P2 Au1 111.5(4) . . ?
C18 P2 Au1 109.8(4) . . ?
O1 N1 W1 176.8(9) . . ?
O2 N2 W2 174.5(9) . . ?
C2 C1 C5 108.4(13) . . ?
C2 C1 W1 72.8(8) . . ?
C5 C1 W1 74.9(8) . . ?
C2 C1 H1 125.8 . . ?
C5 C1 H1 125.8 . . ?
W1 C1 H1 118.4 . . ?
C1 C2 C3 108.4(12) . . ?
C1 C2 W1 72.6(7) . . ?
C3 C2 W1 73.1(7) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
W1 C2 H2 120.3 . . ?
C2 C3 C4 108.1(13) . . ?
C2 C3 W1 72.4(7) . . ?
C4 C3 W1 75.3(8) . . ?
C2 C3 H3 126 . . ?
C4 C3 H3 126 . . ?
W1 C3 H3 118.3 . . ?
C3 C4 C5 107.9(13) . . ?
C3 C4 W1 70.5(8) . . ?
C5 C4 W1 72.2(8) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
W1 C4 H4 122.9 . . ?
C1 C5 C4 107.1(14) . . ?
C1 C5 W1 70.5(8) . . ?
C4 C5 W1 73.6(8) . . ?
C1 C5 H5 126.5 . . ?
C4 C5 H5 126.5 . . ?
W1 C5 H5 121.2 . . ?
C10 C6 C7 106.9(13) . . ?
C10 C6 W2 73.9(8) . . ?
C7 C6 W2 72.6(8) . . ?
C10 C6 H6 126.6 . . ?
C7 C6 H6 126.6 . . ?
W2 C6 H6 118.9 . . ?
C8 C7 C6 108.1(12) . . ?
C8 C7 W2 72.7(8) . . ?
C6 C7 W2 72.6(7) . . ?
C8 C7 H7 126 . . ?
C6 C7 H7 126 . . ?
W2 C7 H7 120.5 . . ?
C7 C8 C9 107.1(13) . . ?
C7 C8 W2 73.1(8) . . ?
C9 C8 W2 74.2(8) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
W2 C8 H8 118.3 . . ?
C10 C9 C8 109.2(13) . . ?
C10 C9 W2 73.4(8) . . ?
C8 C9 W2 71.7(8) . . ?
C10 C9 H9 125.4 . . ?
C8 C9 H9 125.4 . . ?
W2 C9 H9 121.3 . . ?
C9 C10 C6 108.7(12) . . ?
C9 C10 W2 73.6(8) . . ?
C6 C10 W2 72.0(8) . . ?
C9 C10 H10 125.7 . . ?
C6 C10 H10 125.7 . . ?
W2 C10 H10 120.5 . . ?
C16 C11 C12 117.9(12) . . ?
C16 C11 P2 120.4(9) . . ?
C12 C11 P2 121.6(11) . . ?
C13 C12 C11 120.6(12) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 122.4(11) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 116.9(12) . . ?
C13 C14 C17 120.3(12) . . ?
C15 C14 C17 122.8(13) . . ?
C16 C15 C14 120.7(13) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C11 C16 C15 121.6(12) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 118.7(13) . . ?
C23 C18 P2 121.2(10) . . ?
C19 C18 P2 120.1(10) . . ?
C20 C19 C18 121.0(13) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 121.1(14) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 117.9(13) . . ?
C20 C21 C24 122.2(14) . . ?
C22 C21 C24 119.9(13) . . ?
C23 C22 C21 120.0(13) . . ?
C23 C22 H22 120 . . ?
C21 C22 H22 120 . . ?
C18 C23 C22 121.1(13) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 117.3(11) . . ?
C26 C25 P2 118.5(10) . . ?
C30 C25 P2 124.1(10) . . ?
C27 C26 C25 121.8(14) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 121.2(13) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C29 C28 C27 117.7(13) . . ?
C29 C28 C31 121.6(14) . . ?
C27 C28 C31 120.8(13) . . ?
C28 C29 C30 123.2(14) . . ?
C28 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C29 C30 C25 118.8(13) . . ?
C29 C30 H30 120.6 . . ?
C25 C30 H30 120.6 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 118.0(12) . . ?
C33 C32 P1 122.5(10) . . ?
C37 C32 P1 119.5(9) . . ?
C34 C33 C32 120.3(12) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.0(12) . . ?
C35 C34 H34 120 . . ?
C33 C34 H34 120 . . ?
C34 C35 C36 120.5(13) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C37 C36 C35 119.5(13) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C32 121.6(12) . . ?
C36 C37 H37 119.2 . . ?
C32 C37 H37 119.2 . . ?
C39 C38 C43 118.3(12) . . ?
C39 C38 P1 121.8(9) . . ?
C43 C38 P1 119.5(9) . . ?
C38 C39 C40 121.2(12) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C39 C40 C41 121.4(12) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C42 C41 C40 116.5(12) . . ?
C42 C41 H41 121.8 . . ?
C40 C41 H41 121.8 . . ?
C43 C42 C41 122.8(13) . . ?
C43 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
C42 C43 C38 119.6(13) . . ?
C42 C43 H43 120.2 . . ?
C38 C43 H43 120.2 . . ?
Cl2 C90 Cl1 117.4(18) . . ?
Cl2 C90 H90A 108 . . ?
Cl1 C90 H90A 108 . . ?
Cl2 C90 H90B 108 . . ?
Cl1 C90 H90B 108 . . ?
H90A C90 H90B 107.2 . . ?
Cl4 C99 Cl3 123(3) . . ?
Cl4 C99 H99A 106.6 . . ?
Cl3 C99 H99A 106.6 . . ?
Cl4 C99 H99B 106.6 . . ?
Cl3 C99 H99B 106.6 . . ?
H99A C99 H99B 106.6 . . ?

