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

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

data_ML
_database_code_depnum_ccdc_archive 'CCDC 1563281'
_audit_update_record             
;
2018-05-30 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT919_ML                  
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE: As only one reflection is likely affected by the beamstop
no action has been taken.
;
_vrf_PLAT971_ML                  
;
PROBLEM: Check Calcd Resid. Dens.  1.42A   From Cl1             3.43 eA-3  
RESPONSE: 
The dichloromethane molecule could be modelled with a site occupancy factor
of 0.613(6). This residual electron density maximum is closer to the Cl1 atom 
of the disordered dichloromethane molecule. Alternate positions for the Cl atom
have been tried, but only the current structural model resulted in a reasonable
geometry and stable refinement.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H80 O10 P4 Sn4, 1.226(C H2 Cl2)'
_chemical_formula_sum            'C85.23 H82.45 Cl2.45 O10 P4 Sn4'
_chemical_formula_weight         1952.21

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.57560(10)
_cell_length_b                   15.1244(2)
_cell_length_c                   18.2776(5)
_cell_angle_alpha                112.5160(10)
_cell_angle_beta                 99.834(4)
_cell_angle_gamma                98.038(3)
_cell_volume                     2102.17(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    109(2)
_cell_measurement_reflns_used    15573
_cell_measurement_theta_min      2.3077
_cell_measurement_theta_max      35.6295

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_F_000             975
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.384
_shelx_estimated_absorpt_T_min   0.539
_shelx_estimated_absorpt_T_max   0.682
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7886
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      109(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'R Axis Rapid CrystalClear (Rigaku/MSC, 2005)'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65098
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.308
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7412
_reflns_number_gt                7157
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'PLATON (Spek, 2014)'
_computing_publication_material  'WinGX (Farrugia, 2014), PLATON (Spek, 2014)'
_refine_special_details          
;
The residual electron density maximum of 3.651 eÅ-3
and minimum of -1.561 eÅ-3 were found close to adjacent Cl1 atom of a 
disordered dichloromethane molecule (1.50 Å from Cl1 and 0.63 Å from Cl1, 
respectively). Thus, the positive residual density maximum of 3.651 eÅ-3 at 
(0.9867, 0.5356, 0.0390) is 1.50 Å from Cl1, 2.14 Å from Cl1 (at 
-x,1-y,-z), 2.38 Å from Cl2 and 2.42 Å from C19. 
The residual density minimum of -1.561 eÅ-3 at  (0.0385, 0.5918, 0.0391) is
0.63 Å from Cl1, 1.83 Å from C19, 2.26 Å from Cl2 and 2.37 Å from H19B.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+7.5171P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7412
_refine_ls_number_parameters     492
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.18327(3) 0.17354(2) 0.45569(2) 0.01753(10) Uani 1 1 d . . . . .
C15 C 0.0373(6) 0.1780(4) 0.3522(3) 0.0271(11) Uani 1 1 d . . . . .
H15A H -0.033911 0.223301 0.369738 0.041 Uiso 1 1 calc R U . . .
H15B H -0.028991 0.112095 0.316243 0.041 Uiso 1 1 calc R U . . .
H15C H 0.106918 0.200617 0.322670 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4146(6) 0.2365(4) 0.5368(3) 0.0286(11) Uani 1 1 d . . . . .
H16A H 0.464678 0.184449 0.542791 0.043 Uiso 1 1 calc R U . . .
H16B H 0.403919 0.281225 0.590216 0.043 Uiso 1 1 calc R U . . .
H16C H 0.482857 0.273126 0.515271 0.043 Uiso 1 1 calc R U . . .
O1 O 0.0419(4) 0.2478(2) 0.53950(19) 0.0201(7) Uani 1 1 d . . . . .
O2 O 0.1639(4) 0.3709(2) 0.5175(2) 0.0275(8) Uani 1 1 d . . . . .
C1 C 0.0678(5) 0.3391(3) 0.5492(3) 0.0200(10) Uani 1 1 d . . . . .
C2 C -0.0265(5) 0.4030(3) 0.6000(3) 0.0188(9) Uani 1 1 d . . . . .
C3 C -0.1360(6) 0.3684(3) 0.6363(3) 0.0229(10) Uani 1 1 d . . . . .
H3 H -0.152568 0.301722 0.628612 0.027 Uiso 1 1 calc R U . . .
C4 C -0.2217(6) 0.4293(3) 0.6835(3) 0.0246(10) Uani 1 1 d . . . . .
H4 H -0.294920 0.404142 0.708083 0.030 Uiso 1 1 calc R U . . .
C5 C -0.2009(5) 0.5271(3) 0.6948(3) 0.0205(10) Uani 1 1 d . . . . .
C6 C -0.0926(6) 0.5614(3) 0.6576(3) 0.0249(10) Uani 1 1 d . . . . .
H6 H -0.077279 0.627877 0.664635 0.030 Uiso 1 1 calc R U . . .
C7 C -0.0069(6) 0.5009(3) 0.6107(3) 0.0235(10) Uani 1 1 d . . . . .
H7 H 0.065526 0.525966 0.585694 0.028 Uiso 1 1 calc R U . . .
P1 P -0.29357(14) 0.61758(9) 0.76305(7) 0.0208(3) Uani 1 1 d . . . . .
C1A C -0.4331(6) 0.5412(3) 0.7932(3) 0.0211(10) Uani 1 1 d . . . . .
C2A C -0.3695(6) 0.5284(4) 0.8635(3) 0.0288(11) Uani 1 1 d . . . . .
H2A H -0.258787 0.557229 0.891787 0.035 Uiso 1 1 calc R U . . .
C3A C -0.4660(7) 0.4742(4) 0.8924(3) 0.0353(13) Uani 1 1 d . . . . .
H3A H -0.421202 0.465559 0.939741 0.042 Uiso 1 1 calc R U . . .
C4A C -0.6271(7) 0.4330(4) 0.8520(3) 0.0328(12) Uani 1 1 d . . . . .
H4A H -0.693735 0.396195 0.871717 0.039 Uiso 1 1 calc R U . . .
C5A C -0.6921(6) 0.4454(4) 0.7824(3) 0.0321(12) Uani 1 1 d . . . . .
H5A H -0.803195 0.416867 0.754860 0.039 Uiso 1 1 calc R U . . .
C6A C -0.5963(6) 0.4991(4) 0.7529(3) 0.0273(11) Uani 1 1 d . . . . .
H6A H -0.641851 0.507086 0.705260 0.033 Uiso 1 1 calc R U . . .
C1B C -0.4326(5) 0.6447(3) 0.6907(3) 0.0199(9) Uani 1 1 d . . . . .
C2B C -0.5131(6) 0.5766(4) 0.6113(3) 0.0241(10) Uani 1 1 d . . . . .
H2B H -0.490427 0.513057 0.590914 0.029 Uiso 1 1 calc R U . . .
C3B C -0.6256(6) 0.6006(4) 0.5620(3) 0.0256(10) Uani 1 1 d . . . . .
H3B H -0.680111 0.553723 0.508302 0.031 Uiso 1 1 calc R U . . .
C4B C -0.6576(6) 0.6932(4) 0.5917(3) 0.0266(11) Uani 1 1 d . . . . .
H4B H -0.736047 0.709498 0.558477 0.032 Uiso 1 1 calc R U . . .
C5B C -0.5770(6) 0.7621(4) 0.6688(3) 0.0325(12) Uani 1 1 d . . . . .
H5B H -0.598060 0.826110 0.688188 0.039 Uiso 1 1 calc R U . . .
C6B C -0.4648(6) 0.7382(4) 0.7184(3) 0.0287(11) Uani 1 1 d . . . . .
H6B H -0.409496 0.786001 0.771650 0.034 Uiso 1 1 calc R U . . .
Sn2 Sn -0.10006(3) 0.07976(2) 0.54804(2) 0.01610(10) Uani 1 1 d . . . . .
C17 C -0.2773(6) 0.0842(4) 0.4550(3) 0.0247(10) Uani 1 1 d . . . . .
H17A H -0.233064 0.075561 0.407259 0.037 Uiso 1 1 calc R U . . .
H17B H -0.307842 0.147767 0.474786 0.037 Uiso 1 1 calc R U . . .
H17C H -0.373266 0.031363 0.439563 0.037 Uiso 1 1 calc R U . . .
C18 C 0.0517(6) 0.1563(4) 0.6674(3) 0.0283(11) Uani 1 1 d . . . . .
H18A H 0.044327 0.114736 0.697258 0.042 Uiso 1 1 calc R U . . .
H18B H 0.016893 0.216691 0.695969 0.042 Uiso 1 1 calc R U . . .
H18C H 0.164314 0.172960 0.664316 0.042 Uiso 1 1 calc R U . . .
O3 O 0.3105(4) -0.0556(2) 0.3983(2) 0.0246(7) Uani 1 1 d . . . . .
O4 O 0.2784(4) 0.0642(2) 0.3581(2) 0.0255(7) Uani 1 1 d . . . . .
O5 O 0.0846(4) 0.0631(2) 0.48136(19) 0.0186(6) Uani 1 1 d . . . . .
C8 C 0.3228(5) -0.0141(3) 0.3505(3) 0.0207(10) Uani 1 1 d . . . . .
C9 C 0.3947(5) -0.0623(3) 0.2800(3) 0.0206(10) Uani 1 1 d . . . . .
C10 C 0.4612(6) -0.1429(4) 0.2739(3) 0.0258(10) Uani 1 1 d . . . . .
H10 H 0.466322 -0.165305 0.316018 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5201(6) -0.1906(4) 0.2068(3) 0.0298(11) Uani 1 1 d . . . . .
H11 H 0.567431 -0.244553 0.204120 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5112(6) -0.1611(4) 0.1435(3) 0.0275(11) Uani 1 1 d . . . . .
C13 C 0.4445(7) -0.0799(4) 0.1504(3) 0.0311(12) Uani 1 1 d . . . . .
H13 H 0.437696 -0.058164 0.107873 0.037 Uiso 1 1 calc R U . . .
C14 C 0.3882(6) -0.0308(4) 0.2178(3) 0.0246(10) Uani 1 1 d . . . . .
H14 H 0.344922 0.024870 0.221617 0.030 Uiso 1 1 calc R U . . .
P2 P 0.58429(19) -0.23405(12) 0.05496(8) 0.0367(4) Uani 1 1 d . . . . .
C1C C 0.4482(7) -0.2255(4) -0.0302(3) 0.0355(13) Uani 1 1 d . . . . .
C2C C 0.3211(8) -0.3078(5) -0.0775(4) 0.0455(15) Uani 1 1 d . . . . .
H2C H 0.310156 -0.363729 -0.065352 0.055 Uiso 1 1 calc R U . . .
C3C C 0.2101(8) -0.3068(5) -0.1429(4) 0.0547(18) Uani 1 1 d . . . . .
H3C H 0.124053 -0.362675 -0.175383 0.066 Uiso 1 1 calc R U . . .
C4C C 0.2245(8) -0.2254(6) -0.1605(4) 0.0512(18) Uani 1 1 d . . . . .
H4C H 0.147427 -0.225088 -0.204424 0.061 Uiso 1 1 calc R U . . .
C5C C 0.3511(8) -0.1442(6) -0.1143(4) 0.0486(17) Uani 1 1 d . . . . .
H5C H 0.360944 -0.088332 -0.126497 0.058 Uiso 1 1 calc R U . . .
C6C C 0.4644(7) -0.1447(5) -0.0496(3) 0.0408(14) Uani 1 1 d . . . . .
H6C H 0.552803 -0.089675 -0.018894 0.049 Uiso 1 1 calc R U . . .
C1D C 0.7728(7) -0.1511(5) 0.0663(3) 0.0388(14) Uani 1 1 d . . . . .
C2D C 0.8512(9) -0.1836(5) 0.0026(4) 0.0501(17) Uani 1 1 d . . . . .
H2D H 0.803296 -0.244251 -0.043407 0.060 Uiso 1 1 calc R U . . .
C3D C 0.9966(10) -0.1287(6) 0.0060(4) 0.059(2) Uani 1 1 d . . . . .
H3D H 1.048281 -0.151977 -0.037481 0.071 Uiso 1 1 calc R U . . .
C4D C 1.0689(8) -0.0395(6) 0.0724(4) 0.058(2) Uani 1 1 d . . . . .
H4D H 1.168907 -0.001482 0.074419 0.070 Uiso 1 1 calc R U . . .
C5D C 0.9925(8) -0.0070(7) 0.1356(4) 0.068(2) Uani 1 1 d . . . . .
H5D H 1.040133 0.053926 0.181287 0.082 Uiso 1 1 calc R U . . .
C6D C 0.8468(7) -0.0628(5) 0.1324(3) 0.0523(19) Uani 1 1 d . . . . .
H6D H 0.796769 -0.040038 0.176631 0.063 Uiso 1 1 calc R U . . .
C19 C 0.0618(11) 0.7102(6) 0.1250(7) 0.059(4) Uani 0.613(6) 1 d D . P . .
H19A H 0.148762 0.769915 0.143159 0.071 Uiso 0.613(6) 1 calc R U P . .
H19B H -0.044010 0.729000 0.126727 0.071 Uiso 0.613(6) 1 calc R U P . .
Cl1 Cl 0.0589(10) 0.6208(9) 0.0236(5) 0.278(7) Uani 0.613(6) 1 d D . P . .
Cl2 Cl 0.0960(5) 0.6525(3) 0.1768(3) 0.0918(16) Uani 0.613(6) 1 d D . P . .


_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
Sn1 O5 2.017(3) . ?
Sn1 C16 2.104(5) . ?
Sn1 C15 2.112(5) . ?
Sn1 O1 2.185(3) . ?
Sn1 O4 2.280(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O1 C1 1.304(5) . ?
O2 C1 1.230(6) . ?
C1 C2 1.496(6) . ?
C2 C3 1.392(6) . ?
C2 C7 1.398(6) . ?
C3 C4 1.389(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(7) . ?
C5 P1 1.843(5) . ?
C6 C7 1.384(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
P1 C1B 1.831(5) . ?
P1 C1A 1.843(5) . ?
C1A C6A 1.395(7) . ?
C1A C2A 1.403(7) . ?
C2A C3A 1.387(8) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.379(8) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.389(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.388(7) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C6B 1.393(7) . ?
C1B C2B 1.399(7) . ?
C2B C3B 1.388(7) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.382(7) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.376(7) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.389(7) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
Sn2 O5 2.047(3) 2_556 ?
Sn2 C17 2.107(4) . ?
Sn2 C18 2.114(5) . ?
Sn2 O5 2.143(3) . ?
Sn2 O3 2.247(3) 2_556 ?
Sn2 Sn2 3.2851(6) 2_556 ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O3 C8 1.266(6) . ?
O4 C8 1.259(6) . ?
C8 C9 1.499(6) . ?
C9 C14 1.387(7) . ?
C9 C10 1.392(7) . ?
C10 C11 1.383(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(7) . ?
C12 P2 1.845(5) . ?
C13 C14 1.380(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
P2 C1D 1.831(7) . ?
P2 C1C 1.837(5) . ?
C1C C6C 1.393(9) . ?
C1C C2C 1.400(9) . ?
C2C C3C 1.401(9) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.383(10) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.385(10) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.399(8) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C1D C6D 1.382(9) . ?
C1D C2D 1.403(8) . ?
C2D C3D 1.376(10) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.390(10) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.385(9) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.386(10) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C19 Cl2 1.534(10) . ?
C19 Cl1 1.822(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 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
O5 Sn1 C16 105.92(17) . . ?
O5 Sn1 C15 112.34(17) . . ?
C16 Sn1 C15 141.3(2) . . ?
O5 Sn1 O1 79.33(11) . . ?
C16 Sn1 O1 97.78(16) . . ?
C15 Sn1 O1 94.79(16) . . ?
O5 Sn1 O4 89.21(12) . . ?
C16 Sn1 O4 93.17(16) . . ?
C15 Sn1 O4 81.95(16) . . ?
O1 Sn1 O4 165.92(12) . . ?
Sn1 C15 H15A 109.5 . . ?
Sn1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Sn1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Sn1 C16 H16A 109.5 . . ?
Sn1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Sn1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 O1 Sn1 107.2(3) . . ?
O2 C1 O1 121.7(4) . . ?
O2 C1 C2 121.5(4) . . ?
O1 C1 C2 116.8(4) . . ?
C3 C2 C7 118.2(4) . . ?
C3 C2 C1 122.5(4) . . ?
C7 C2 C1 119.3(4) . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 118.2(4) . . ?
C4 C5 P1 124.3(4) . . ?
C6 C5 P1 117.3(3) . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C2 120.3(4) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C1B P1 C1A 102.5(2) . . ?
C1B P1 C5 102.1(2) . . ?
C1A P1 C5 102.8(2) . . ?
C6A C1A C2A 118.8(5) . . ?
C6A C1A P1 124.6(4) . . ?
C2A C1A P1 116.6(4) . . ?
C3A C2A C1A 120.9(5) . . ?
C3A C2A H2A 119.5 . . ?
C1A C2A H2A 119.5 . . ?
C4A C3A C2A 119.8(5) . . ?
C4A C3A H3A 120.1 . . ?
C2A C3A H3A 120.1 . . ?
C3A C4A C5A 120.0(5) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 120.7(5) . . ?
C6A C5A H5A 119.7 . . ?
C4A C5A H5A 119.7 . . ?
C5A C6A C1A 119.9(5) . . ?
C5A C6A H6A 120.1 . . ?
C1A C6A H6A 120.1 . . ?
C6B C1B C2B 118.4(4) . . ?
C6B C1B P1 117.3(4) . . ?
C2B C1B P1 124.3(4) . . ?
C3B C2B C1B 120.9(4) . . ?
C3B C2B H2B 119.6 . . ?
C1B C2B H2B 119.6 . . ?
C4B C3B C2B 119.5(5) . . ?
C4B C3B H3B 120.3 . . ?
C2B C3B H3B 120.3 . . ?
C5B C4B C3B 120.6(5) . . ?
C5B C4B H4B 119.7 . . ?
C3B C4B H4B 119.7 . . ?
C4B C5B C6B 120.0(5) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C1B 120.6(5) . . ?
C5B C6B H6B 119.7 . . ?
C1B C6B H6B 119.7 . . ?
O5 Sn2 C17 108.77(16) 2_556 . ?
O5 Sn2 C18 103.58(17) 2_556 . ?
C17 Sn2 C18 147.0(2) . . ?
O5 Sn2 O5 76.75(12) 2_556 . ?
C17 Sn2 O5 95.18(16) . . ?
C18 Sn2 O5 98.48(16) . . ?
O5 Sn2 O3 89.57(12) 2_556 2_556 ?
C17 Sn2 O3 84.48(16) . 2_556 ?
C18 Sn2 O3 89.39(17) . 2_556 ?
O5 Sn2 O3 165.47(12) . 2_556 ?
O5 Sn2 Sn2 39.41(8) 2_556 2_556 ?
C17 Sn2 Sn2 105.03(14) . 2_556 ?
C18 Sn2 Sn2 104.03(14) . 2_556 ?
O5 Sn2 Sn2 37.33(8) . 2_556 ?
O3 Sn2 Sn2 128.81(9) 2_556 2_556 ?
Sn2 C17 H17A 109.5 . . ?
Sn2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Sn2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Sn2 C18 H18A 109.5 . . ?
Sn2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Sn2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 O3 Sn2 128.2(3) . 2_556 ?
C8 O4 Sn1 133.6(3) . . ?
Sn1 O5 Sn2 136.14(15) . 2_556 ?
Sn1 O5 Sn2 120.42(14) . . ?
Sn2 O5 Sn2 103.25(12) 2_556 . ?
O4 C8 O3 124.4(4) . . ?
O4 C8 C9 118.2(4) . . ?
O3 C8 C9 117.4(4) . . ?
C14 C9 C10 118.9(4) . . ?
C14 C9 C8 120.7(4) . . ?
C10 C9 C8 120.3(4) . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.2(5) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 117.9(4) . . ?
C11 C12 P2 117.3(4) . . ?
C13 C12 P2 124.8(4) . . ?
C14 C13 C12 121.3(5) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C9 120.3(4) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C1D P2 C1C 101.3(3) . . ?
C1D P2 C12 102.4(2) . . ?
C1C P2 C12 102.2(2) . . ?
C6C C1C C2C 119.6(5) . . ?
C6C C1C P2 124.7(5) . . ?
C2C C1C P2 115.6(5) . . ?
C1C C2C C3C 119.4(6) . . ?
C1C C2C H2C 120.3 . . ?
C3C C2C H2C 120.3 . . ?
C4C C3C C2C 120.7(7) . . ?
C4C C3C H3C 119.7 . . ?
C2C C3C H3C 119.7 . . ?
C3C C4C C5C 120.1(6) . . ?
C3C C4C H4C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C4C C5C C6C 119.9(7) . . ?
C4C C5C H5C 120.0 . . ?
C6C C5C H5C 120.0 . . ?
C1C C6C C5C 120.3(6) . . ?
C1C C6C H6C 119.9 . . ?
C5C C6C H6C 119.9 . . ?
C6D C1D C2D 118.0(6) . . ?
C6D C1D P2 126.2(4) . . ?
C2D C1D P2 115.8(5) . . ?
C3D C2D C1D 120.7(7) . . ?
C3D C2D H2D 119.6 . . ?
C1D C2D H2D 119.6 . . ?
C2D C3D C4D 120.8(6) . . ?
C2D C3D H3D 119.6 . . ?
C4D C3D H3D 119.6 . . ?
C5D C4D C3D 118.8(7) . . ?
C5D C4D H4D 120.6 . . ?
C3D C4D H4D 120.6 . . ?
C4D C5D C6D 120.3(7) . . ?
C4D C5D H5D 119.8 . . ?
C6D C5D H5D 119.8 . . ?
C1D C6D C5D 121.4(6) . . ?
C1D C6D H6D 119.3 . . ?
C5D C6D H6D 119.3 . . ?
Cl2 C19 Cl1 101.6(6) . . ?
Cl2 C19 H19A 111.5 . . ?
Cl1 C19 H19A 111.5 . . ?
Cl2 C19 H19B 111.5 . . ?
Cl1 C19 H19B 111.5 . . ?
H19A C19 H19B 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 O1 C1 O2 -3.5(5) . . . . ?
Sn1 O1 C1 C2 175.8(3) . . . . ?
O2 C1 C2 C3 179.8(4) . . . . ?
O1 C1 C2 C3 0.6(6) . . . . ?
O2 C1 C2 C7 1.0(7) . . . . ?
O1 C1 C2 C7 -178.3(4) . . . . ?
C7 C2 C3 C4 -1.4(7) . . . . ?
C1 C2 C3 C4 179.7(4) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C3 C4 C5 P1 -174.4(4) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
P1 C5 C6 C7 174.7(4) . . . . ?
C5 C6 C7 C2 -0.5(7) . . . . ?
C3 C2 C7 C6 1.3(7) . . . . ?
C1 C2 C7 C6 -179.8(4) . . . . ?
C4 C5 P1 C1B -114.4(4) . . . . ?
C6 C5 P1 C1B 71.0(4) . . . . ?
C4 C5 P1 C1A -8.5(4) . . . . ?
C6 C5 P1 C1A 176.9(4) . . . . ?
C1B P1 C1A C6A 13.3(4) . . . . ?
C5 P1 C1A C6A -92.3(4) . . . . ?
C1B P1 C1A C2A -164.3(4) . . . . ?
C5 P1 C1A C2A 90.0(4) . . . . ?
C6A C1A C2A C3A 0.6(7) . . . . ?
P1 C1A C2A C3A 178.4(4) . . . . ?
C1A C2A C3A C4A -0.6(8) . . . . ?
C2A C3A C4A C5A 0.3(8) . . . . ?
C3A C4A C5A C6A 0.0(8) . . . . ?
C4A C5A C6A C1A 0.0(8) . . . . ?
C2A C1A C6A C5A -0.2(7) . . . . ?
P1 C1A C6A C5A -177.9(4) . . . . ?
C1A P1 C1B C6B 103.6(4) . . . . ?
C5 P1 C1B C6B -150.2(4) . . . . ?
C1A P1 C1B C2B -73.5(4) . . . . ?
C5 P1 C1B C2B 32.6(4) . . . . ?
C6B C1B C2B C3B -1.7(7) . . . . ?
P1 C1B C2B C3B 175.4(4) . . . . ?
C1B C2B C3B C4B 0.4(7) . . . . ?
C2B C3B C4B C5B 1.2(7) . . . . ?
C3B C4B C5B C6B -1.4(8) . . . . ?
C4B C5B C6B C1B 0.1(8) . . . . ?
C2B C1B C6B C5B 1.5(7) . . . . ?
P1 C1B C6B C5B -175.8(4) . . . . ?
Sn1 O4 C8 O3 6.1(7) . . . . ?
Sn1 O4 C8 C9 -174.2(3) . . . . ?
Sn2 O3 C8 O4 43.0(6) 2_556 . . . ?
Sn2 O3 C8 C9 -136.7(3) 2_556 . . . ?
O4 C8 C9 C14 -10.3(7) . . . . ?
O3 C8 C9 C14 169.5(4) . . . . ?
O4 C8 C9 C10 173.2(4) . . . . ?
O3 C8 C9 C10 -7.1(6) . . . . ?
C14 C9 C10 C11 0.1(7) . . . . ?
C8 C9 C10 C11 176.7(4) . . . . ?
C9 C10 C11 C12 -1.4(8) . . . . ?
C10 C11 C12 C13 1.6(8) . . . . ?
C10 C11 C12 P2 -177.0(4) . . . . ?
C11 C12 C13 C14 -0.3(8) . . . . ?
P2 C12 C13 C14 178.1(4) . . . . ?
C12 C13 C14 C9 -1.0(8) . . . . ?
C10 C9 C14 C13 1.1(7) . . . . ?
C8 C9 C14 C13 -175.5(5) . . . . ?
C11 C12 P2 C1D -108.7(4) . . . . ?
C13 C12 P2 C1D 72.9(5) . . . . ?
C11 C12 P2 C1C 146.7(4) . . . . ?
C13 C12 P2 C1C -31.8(5) . . . . ?
C1D P2 C1C C6C -26.6(5) . . . . ?
C12 P2 C1C C6C 78.9(5) . . . . ?
C1D P2 C1C C2C 153.1(4) . . . . ?
C12 P2 C1C C2C -101.4(4) . . . . ?
C6C C1C C2C C3C -1.2(8) . . . . ?
P2 C1C C2C C3C 179.0(5) . . . . ?
C1C C2C C3C C4C -0.5(9) . . . . ?
C2C C3C C4C C5C 1.1(9) . . . . ?
C3C C4C C5C C6C 0.0(9) . . . . ?
C2C C1C C6C C5C 2.3(8) . . . . ?
P2 C1C C6C C5C -178.0(4) . . . . ?
C4C C5C C6C C1C -1.6(8) . . . . ?
C1C P2 C1D C6D 113.5(6) . . . . ?
C12 P2 C1D C6D 8.1(6) . . . . ?
C1C P2 C1D C2D -69.4(5) . . . . ?
C12 P2 C1D C2D -174.8(4) . . . . ?
C6D C1D C2D C3D -0.4(9) . . . . ?
P2 C1D C2D C3D -177.8(5) . . . . ?
C1D C2D C3D C4D -0.3(10) . . . . ?
C2D C3D C4D C5D 0.5(11) . . . . ?
C3D C4D C5D C6D 0.2(12) . . . . ?
C2D C1D C6D C5D 1.1(10) . . . . ?
P2 C1D C6D C5D 178.1(6) . . . . ?
C4D C5D C6D C1D -1.0(12) . . . . ?

_refine_diff_density_max         3.651
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_MLAuCl
_database_code_depnum_ccdc_archive 'CCDC 1563282'
_audit_update_record             
;
2018-05-30 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_MLAuCl              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals rapidly loose their solvent of crystallization, 
which deteriorate the crystallinity and as a consequence the
diffraction ability. Several data collections were performed for 
different crystals taken from different batches. The best diffracting 
crystal has been utilized for the low temperature data collection.
;
_vrf_PLAT213_MLAuCl              
;
PROBLEM: Atom C16             has ADP max/min Ratio .....        4.1 oblate
RESPONSE: The poor data quality of the weakly diffracting crystal 
is reflected in the thermal parameters of the methyl C16 atom. 
No further restrains have been applied to fix the disorder of this atom.

;
_vrf_PLAT342_MLAuCl              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03132 Ang.  
RESPONSE: The low bond precision on C-C bonds may derived from 
the low data quality of the weakly diffracting crystal. 
;
_vrf_PLAT910_MLAuCl              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note  
RESPONSE: Data completeness of 99.0% meets the IUCr limits 
and enabled the building of a valid structural model. Given the
size of the molecule and of the unit cell this statistic is
acceptable. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H80 Au4 Cl4 O10 P4 Sn4, 3.876(C H2 Cl2)'
_chemical_formula_sum            'C87.87 H87.74 Au4 Cl11.73 O10 P4 Sn4'
_chemical_formula_weight         3106.26

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.8918(10)
_cell_length_b                   14.2582(13)
_cell_length_c                   39.597(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.948(2)
_cell_angle_gamma                90
_cell_volume                     5571.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    30662
_cell_measurement_theta_min      3.015
_cell_measurement_theta_max      21.97

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_F_000             2941
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.225
_exptl_absorpt_coefficient_mu    6.513
_shelx_estimated_absorpt_T_min   0.157
_shelx_estimated_absorpt_T_max   0.322
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.173
_exptl_absorpt_correction_T_max  0.232
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'R Axis Rapid CrystalClear (Rigaku/MSC, 2005)'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61589
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_av_R_equivalents  0.1407
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.017
_diffrn_reflns_theta_max         21.962
_diffrn_reflns_theta_full        21.962
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6745
_reflns_number_gt                5048
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'PLATON (Spek, 2014)'
_computing_publication_material  'WinGX (Farrugia, 2014), PLATON (Spek, 2014)'
_refine_special_details          
;
The positive residual density maximum of 2.033 eÅ-3 at  
(0.1731, 0.3044, 0.3462) is 1.39 Å from H20A, 1.80 Å from Cl4, 
2.08 Å from C20 and  2.12 Å from C19. The residual density minimum of
-2.160 eÅ--3 at (0.7074, 1.2012, 0.2998) is 0.84 Å from Au2, 
1.56 Å from Cl2, 2.54 Å from H5A and 3.00 Å from P2. 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+152.8884P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6745
_refine_ls_number_parameters     566
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1782
_refine_ls_wR_factor_gt          0.1628
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au -0.44614(7) 0.67730(6) -0.10690(2) 0.0486(3) Uani 1 1 d . . . . .
Au2 Au 0.69893(8) 1.16619(6) 0.28287(2) 0.0496(3) Uani 1 1 d . . . . .
Sn1 Sn 0.30357(12) 0.92385(10) 0.05772(3) 0.0412(4) Uani 1 1 d . . . . .
Sn2 Sn 0.39591(12) 0.94703(9) -0.02795(3) 0.0389(4) Uani 1 1 d . . . . .
Cl1 Cl -0.6779(5) 0.6797(4) -0.10702(13) 0.0581(14) Uani 1 1 d . . . . .
Cl2 Cl 0.6732(6) 1.3013(4) 0.31268(14) 0.0616(14) Uani 1 1 d . . . . .
P1 P -0.2225(5) 0.6733(4) -0.11011(14) 0.0477(13) Uani 1 1 d . . . . .
P2 P 0.7174(5) 1.0312(4) 0.25543(13) 0.0467(13) Uani 1 1 d . . . . .
O1 O 0.2220(12) 0.8571(8) 0.0112(3) 0.042(3) Uani 1 1 d . . . . .
O2 O 0.0633(12) 0.8079(8) 0.0429(3) 0.043(3) Uani 1 1 d . . . . .
O3 O 0.6235(14) 1.0497(10) 0.0849(3) 0.058(4) Uani 1 1 d . . . . .
O4 O 0.4159(14) 1.0153(10) 0.0983(3) 0.054(4) Uani 1 1 d . . . . .
O5 O 0.4395(10) 0.9660(8) 0.0251(3) 0.034(3) Uani 1 1 d . . . . .
C1 C 0.1060(19) 0.8176(13) 0.0162(5) 0.038(4) Uani 1 1 d . . . . .
C1A C -0.157(2) 0.5555(14) -0.1164(5) 0.050(5) Uani 1 1 d . . . . .
C1B C -0.1708(19) 0.7449(15) -0.1464(5) 0.047(5) Uani 1 1 d . . . . .
C1C C 0.622(2) 0.9384(17) 0.2733(5) 0.054(6) Uani 1 1 d . . . . .
C1D C 0.892(2) 0.9880(17) 0.2557(5) 0.060(6) Uani 1 1 d . . . . .
C2 C 0.0270(18) 0.7794(13) -0.0158(5) 0.042(5) Uani 1 1 d . . . . .
C2A C -0.017(2) 0.5383(16) -0.1123(6) 0.065(6) Uani 1 1 d . . . . .
H2A H 0.045266 0.586302 -0.105159 0.078 Uiso 1 1 calc R U . . .
C2B C -0.2178(18) 0.8359(15) -0.1483(5) 0.047(5) Uani 1 1 d . . . . .
H2B H -0.272641 0.860142 -0.131606 0.056 Uiso 1 1 calc R U . . .
C2C C 0.640(2) 0.8476(17) 0.2660(6) 0.062(6) Uani 1 1 d . . . . .
H2C H 0.706386 0.831311 0.250721 0.075 Uiso 1 1 calc R U . . .
C2D C 0.9812(19) 1.0084(16) 0.2819(5) 0.055(6) Uani 1 1 d . . . . .
H2D H 0.954383 1.048459 0.299416 0.066 Uiso 1 1 calc R U . . .
C3 C -0.0952(18) 0.7383(13) -0.0126(5) 0.044(5) Uani 1 1 d . . . . .
H3 H -0.128543 0.730019 0.009177 0.053 Uiso 1 1 calc R U . . .
C3A C 0.025(3) 0.451(2) -0.1190(7) 0.092(9) Uani 1 1 d . . . . .
H3A H 0.119813 0.438861 -0.118543 0.111 Uiso 1 1 calc R U . . .
C3B C -0.1840(19) 0.8900(17) -0.1747(5) 0.055(6) Uani 1 1 d . . . . .
H3B H -0.212600 0.953589 -0.176035 0.066 Uiso 1 1 calc R U . . .
C3C C 0.566(2) 0.7766(18) 0.2800(6) 0.069(7) Uani 1 1 d . . . . .
H3C H 0.579047 0.713284 0.273477 0.082 Uiso 1 1 calc R U . . .
C3D C 1.106(2) 0.9736(17) 0.2837(6) 0.068(7) Uani 1 1 d . . . . .
H3D H 1.166211 0.987081 0.302899 0.081 Uiso 1 1 calc R U . . .
C4 C -0.1709(18) 0.7084(13) -0.0415(4) 0.042(5) Uani 1 1 d . . . . .
H4 H -0.257728 0.681685 -0.039207 0.050 Uiso 1 1 calc R U . . .
C4A C -0.068(3) 0.377(2) -0.1269(6) 0.085(9) Uani 1 1 d . . . . .
H4A H -0.035769 0.314656 -0.128708 0.102 Uiso 1 1 calc R U . . .
C4B C -0.108(2) 0.853(2) -0.1997(6) 0.073(7) Uani 1 1 d . . . . .
H4B H -0.087439 0.890212 -0.218566 0.088 Uiso 1 1 calc R U . . .
C4C C 0.476(2) 0.7973(19) 0.3030(6) 0.070(5) Uani 1 1 d . . . . .
H4C H 0.428567 0.748893 0.313719 0.084 Uiso 1 1 calc R U . . .
C4D C 1.151(2) 0.9178(17) 0.2579(6) 0.065(6) Uani 1 1 d . . . . .
H4D H 1.241660 0.895522 0.259162 0.078 Uiso 1 1 calc R U . . .
C5 C -0.1244(18) 0.7161(13) -0.0736(5) 0.044(5) Uani 1 1 d . . . . .
C5A C -0.199(3) 0.3939(18) -0.1316(6) 0.075(7) Uani 1 1 d . . . . .
H5A H -0.260154 0.345027 -0.138246 0.090 Uiso 1 1 calc R U . . .
C5B C -0.064(2) 0.764(2) -0.1970(6) 0.068(7) Uani 1 1 d . . . . .
H5B H -0.009363 0.740975 -0.214043 0.081 Uiso 1 1 calc R U . . .
C5C C 0.453(2) 0.8911(19) 0.3107(6) 0.070(5) Uani 1 1 d . . . . .
H5C H 0.385957 0.907476 0.325620 0.084 Uiso 1 1 calc R U . . .
C5D C 1.063(2) 0.8947(17) 0.2305(6) 0.065(6) Uani 1 1 d . . . . .
H5D H 1.092896 0.856066 0.212916 0.078 Uiso 1 1 calc R U . . .
C6 C 0.0040(19) 0.7582(14) -0.0759(5) 0.049(5) Uani 1 1 d . . . . .
H6 H 0.039624 0.765401 -0.097461 0.059 Uiso 1 1 calc R U . . .
C6A C -0.245(2) 0.4834(16) -0.1267(5) 0.053(5) Uani 1 1 d . . . . .
H6A H -0.339027 0.496365 -0.130525 0.063 Uiso 1 1 calc R U . . .
C6B C -0.092(2) 0.7036(18) -0.1705(5) 0.059(6) Uani 1 1 d . . . . .
H6B H -0.061175 0.640520 -0.169058 0.071 Uiso 1 1 calc R U . . .
C6C C 0.530(2) 0.9607(17) 0.2965(5) 0.057(6) Uani 1 1 d . . . . .
H6C H 0.518739 1.024245 0.302921 0.069 Uiso 1 1 calc R U . . .
C6D C 0.929(2) 0.9293(14) 0.2291(5) 0.058(6) Uani 1 1 d . . . . .
H6D H 0.866368 0.913675 0.210822 0.070 Uiso 1 1 calc R U . . .
C7 C 0.0775(18) 0.7889(15) -0.0474(5) 0.046(5) Uani 1 1 d . . . . .
H7 H 0.163748 0.816863 -0.049378 0.055 Uiso 1 1 calc R U . . .
C8 C 0.536(2) 1.0344(16) 0.1058(5) 0.053(5) Uani 1 1 d . . . . .
C9 C 0.5801(19) 1.0396(14) 0.1425(4) 0.042(5) Uani 1 1 d . . . . .
C10 C 0.503(2) 0.9975(16) 0.1649(5) 0.057(6) Uani 1 1 d . . . . .
H10 H 0.419348 0.970075 0.156819 0.068 Uiso 1 1 calc R U . . .
C11 C 0.5415(19) 0.9927(16) 0.1992(5) 0.053(6) Uani 1 1 d . . . . .
H11 H 0.487256 0.960433 0.214339 0.064 Uiso 1 1 calc R U . . .
C12 C 0.6593(18) 1.0356(14) 0.2107(5) 0.043(5) Uani 1 1 d . . . . .
C13 C 0.735(2) 1.0842(14) 0.1882(5) 0.051(5) Uani 1 1 d . . . . .
H13 H 0.815313 1.116016 0.196279 0.062 Uiso 1 1 calc R U . . .
C14 C 0.695(2) 1.0867(14) 0.1544(5) 0.050(5) Uani 1 1 d . . . . .
H14 H 0.746615 1.120887 0.139191 0.060 Uiso 1 1 calc R U . . .
C15 C 0.372(2) 0.8047(15) 0.0839(5) 0.056(6) Uani 1 1 d . . . . .
H15A H 0.344161 0.748684 0.070875 0.084 Uiso 1 1 calc R U . . .
H15B H 0.333507 0.802820 0.105996 0.084 Uiso 1 1 calc R U . . .
H15C H 0.471294 0.806449 0.087093 0.084 Uiso 1 1 calc R U . . .
C16 C 0.1517(16) 1.0224(14) 0.0610(5) 0.046(5) Uani 1 1 d . . . . .
H16A H 0.183935 1.083622 0.053692 0.068 Uiso 1 1 calc R U . . .
H16B H 0.126936 1.026783 0.084535 0.068 Uiso 1 1 calc R U . . .
H16C H 0.072200 1.003615 0.046475 0.068 Uiso 1 1 calc R U . . .
C17 C 0.228(2) 1.0354(15) -0.0314(5) 0.055(6) Uani 1 1 d . . . . .
H17A H 0.204619 1.052999 -0.008557 0.083 Uiso 1 1 calc R U . . .
H17B H 0.151231 1.002925 -0.043110 0.083 Uiso 1 1 calc R U . . .
H17C H 0.249323 1.092015 -0.044009 0.083 Uiso 1 1 calc R U . . .
C18 C 0.471(2) 0.8143(15) -0.0307(5) 0.053(6) Uani 1 1 d . . . . .
H18A H 0.546062 0.813740 -0.045574 0.079 Uiso 1 1 calc R U . . .
H18B H 0.399246 0.772044 -0.039780 0.079 Uiso 1 1 calc R U . . .
H18C H 0.503569 0.793288 -0.008004 0.079 Uiso 1 1 calc R U . . .
C19 C 0.904(5) 0.888(4) 0.1151(13) 0.099(5) Uani 0.553(16) 1 d . . P . .
H19A H 0.944225 0.890591 0.092867 0.119 Uiso 0.553(16) 1 calc R U P . .
H19B H 0.859282 0.948824 0.117821 0.119 Uiso 0.553(16) 1 calc R U P . .
Cl3 Cl 1.0203(14) 0.8903(11) 0.1395(3) 0.099(5) Uani 0.553(16) 1 d . . P . .
Cl4 Cl 0.7769(14) 0.8114(10) 0.1092(3) 0.099(5) Uani 0.553(16) 1 d . . P . .
C20 C 0.328(5) 0.224(5) 0.3282(18) 0.16(3) Uani 0.555(17) 1 d . . P . .
H20A H 0.306129 0.277034 0.343004 0.188 Uiso 0.555(17) 1 calc R U P . .
H20B H 0.400765 0.245255 0.314052 0.188 Uiso 0.555(17) 1 calc R U P . .
Cl5 Cl 0.3921(13) 0.1311(11) 0.3541(4) 0.105(6) Uani 0.555(17) 1 d . . P . .
Cl6 Cl 0.1942(17) 0.2013(10) 0.3033(4) 0.111(6) Uani 0.555(17) 1 d . . P . .
C21 C 0.286(3) 0.4832(19) -0.0094(7) 0.065(9) Uani 0.83(3) 1 d D . P . .
H21A H 0.220917 0.430413 -0.009195 0.078 Uiso 0.83(3) 1 calc R U P . .
H21B H 0.355770 0.467088 0.008812 0.078 Uiso 0.83(3) 1 calc R U P . .
Cl7 Cl 0.368(4) 0.451(3) -0.0419(7) 0.56(4) Uani 0.83(3) 1 d D . P . .
Cl8 Cl 0.202(3) 0.5595(17) 0.0109(10) 0.51(4) Uani 0.83(3) 1 d D . P . .


_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 2.225(5) . ?
Au1 Cl1 2.293(5) . ?
Au2 P2 2.224(6) . ?
Au2 Cl2 2.282(6) . ?
Sn1 O5 2.018(11) . ?
Sn1 C16 2.068(18) . ?
Sn1 C15 2.079(19) . ?
Sn1 O1 2.180(11) . ?
Sn1 O4 2.297(13) . ?
Sn2 C18 2.038(19) . ?
Sn2 O5 2.044(11) 3_675 ?
Sn2 C17 2.082(19) . ?
Sn2 O5 2.134(10) . ?
Sn2 O3 2.249(13) 3_675 ?
Sn2 Sn2 3.286(2) 3_675 ?
P1 C5 1.793(18) . ?
P1 C1A 1.82(2) . ?
P1 C1B 1.86(2) . ?
P2 C1C 1.80(2) . ?
P2 C12 1.824(19) . ?
P2 C1D 1.83(2) . ?
O1 C1 1.30(2) . ?
O2 C1 1.18(2) . ?
O3 C8 1.26(2) . ?
O4 C8 1.24(2) . ?
C1 C2 1.54(2) . ?
C1A C6A 1.39(3) . ?
C1A C2A 1.40(3) . ?
C1B C2B 1.38(3) . ?
C1B C6B 1.40(3) . ?
C1C C2C 1.34(3) . ?
C1C C6C 1.37(3) . ?
C1D C2D 1.35(3) . ?
C1D C6D 1.41(3) . ?
C2 C3 1.36(2) . ?
C2 C7 1.38(3) . ?
C2A C3A 1.34(3) . ?
C2A H2A 0.9500 . ?
C2B C3B 1.36(3) . ?
C2B H2B 0.9500 . ?
C2C C3C 1.39(3) . ?
C2C H2C 0.9500 . ?
C2D C3D 1.33(3) . ?
C2D H2D 0.9500 . ?
C3 C4 1.39(2) . ?
C3 H3 0.9500 . ?
C3A C4A 1.43(4) . ?
C3A H3A 0.9500 . ?
C3B C4B 1.39(3) . ?
C3B H3B 0.9500 . ?
C3C C4C 1.35(3) . ?
C3C H3C 0.9500 . ?
C3D C4D 1.39(3) . ?
C3D H3D 0.9500 . ?
C4 C5 1.38(3) . ?
C4 H4 0.9500 . ?
C4A C5A 1.31(3) . ?
C4A H4A 0.9500 . ?
C4B C5B 1.34(3) . ?
C4B H4B 0.9500 . ?
C4C C5C 1.39(3) . ?
C4C H4C 0.9500 . ?
C4D C5D 1.38(3) . ?
C4D H4D 0.9500 . ?
C5 C6 1.41(3) . ?
C5A C6A 1.37(3) . ?
C5A H5A 0.9500 . ?
C5B C6B 1.40(3) . ?
C5B H5B 0.9500 . ?
C5C C6C 1.39(3) . ?
C5C H5C 0.9500 . ?
C5D C6D 1.41(3) . ?
C5D H5D 0.9500 . ?
C6 C7 1.37(3) . ?
C6 H6 0.9500 . ?
C6A H6A 0.9500 . ?
C6B H6B 0.9500 . ?
C6C H6C 0.9500 . ?
C6D H6D 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.49(3) . ?
C9 C10 1.35(3) . ?
C9 C14 1.38(2) . ?
C10 C11 1.39(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.37(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.39(3) . ?
C13 C14 1.37(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Cl3 1.45(5) . ?
C19 Cl4 1.67(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 Cl6 1.63(5) . ?
C20 Cl5 1.77(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 Cl8 1.616(18) . ?
C21 Cl7 1.632(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 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 Cl1 176.56(19) . . ?
P2 Au2 Cl2 177.3(2) . . ?
O5 Sn1 C16 110.9(6) . . ?
O5 Sn1 C15 110.7(7) . . ?
C16 Sn1 C15 137.5(8) . . ?
O5 Sn1 O1 79.2(4) . . ?
C16 Sn1 O1 97.0(6) . . ?
C15 Sn1 O1 98.8(7) . . ?
O5 Sn1 O4 88.1(4) . . ?
C16 Sn1 O4 83.6(6) . . ?
C15 Sn1 O4 89.4(7) . . ?
O1 Sn1 O4 166.7(5) . . ?
C18 Sn2 O5 105.9(7) . 3_675 ?
C18 Sn2 C17 148.3(9) . . ?
O5 Sn2 C17 105.4(7) 3_675 . ?
C18 Sn2 O5 96.9(6) . . ?
O5 Sn2 O5 76.3(5) 3_675 . ?
C17 Sn2 O5 95.4(6) . . ?
C18 Sn2 O3 88.4(6) . 3_675 ?
O5 Sn2 O3 93.2(5) 3_675 3_675 ?
C17 Sn2 O3 84.8(7) . 3_675 ?
O5 Sn2 O3 169.1(5) . 3_675 ?
C18 Sn2 Sn2 104.4(6) . 3_675 ?
O5 Sn2 Sn2 39.1(3) 3_675 3_675 ?
C17 Sn2 Sn2 103.0(6) . 3_675 ?
O5 Sn2 Sn2 37.2(3) . 3_675 ?
O3 Sn2 Sn2 132.2(4) 3_675 3_675 ?
C5 P1 C1A 104.2(9) . . ?
C5 P1 C1B 105.9(8) . . ?
C1A P1 C1B 106.2(9) . . ?
C5 P1 Au1 115.5(7) . . ?
C1A P1 Au1 113.4(7) . . ?
C1B P1 Au1 110.9(6) . . ?
C1C P2 C12 105.5(9) . . ?
C1C P2 C1D 105.7(10) . . ?
C12 P2 C1D 104.5(9) . . ?
C1C P2 Au2 112.4(8) . . ?
C12 P2 Au2 114.4(7) . . ?
C1D P2 Au2 113.4(8) . . ?
C1 O1 Sn1 109.8(10) . . ?
C8 O3 Sn2 130.5(13) . 3_675 ?
C8 O4 Sn1 134.7(13) . . ?
Sn1 O5 Sn2 135.2(5) . 3_675 ?
Sn1 O5 Sn2 119.6(5) . . ?
Sn2 O5 Sn2 103.7(5) 3_675 . ?
O2 C1 O1 124.2(16) . . ?
O2 C1 C2 120.4(17) . . ?
O1 C1 C2 115.4(15) . . ?
C6A C1A C2A 119.9(19) . . ?
C6A C1A P1 119.8(16) . . ?
C2A C1A P1 120.3(16) . . ?
C2B C1B C6B 124(2) . . ?
C2B C1B P1 116.6(15) . . ?
C6B C1B P1 119.3(17) . . ?
C2C C1C C6C 118(2) . . ?
C2C C1C P2 122.9(18) . . ?
C6C C1C P2 118.8(18) . . ?
C2D C1D C6D 121(2) . . ?
C2D C1D P2 120.0(18) . . ?
C6D C1D P2 119.4(16) . . ?
C3 C2 C7 120.5(17) . . ?
C3 C2 C1 118.5(17) . . ?
C7 C2 C1 121.0(17) . . ?
C3A C2A C1A 117(2) . . ?
C3A C2A H2A 121.4 . . ?
C1A C2A H2A 121.4 . . ?
C3B C2B C1B 118(2) . . ?
C3B C2B H2B 120.8 . . ?
C1B C2B H2B 120.8 . . ?
C1C C2C C3C 122(2) . . ?
C1C C2C H2C 118.8 . . ?
C3C C2C H2C 118.8 . . ?
C3D C2D C1D 121(2) . . ?
C3D C2D H2D 119.4 . . ?
C1D C2D H2D 119.4 . . ?
C2 C3 C4 119.0(18) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C2A C3A C4A 122(2) . . ?
C2A C3A H3A 119.2 . . ?
C4A C3A H3A 119.2 . . ?
C2B C3B C4B 120(2) . . ?
C2B C3B H3B 119.8 . . ?
C4B C3B H3B 119.8 . . ?
C4C C3C C2C 120(3) . . ?
C4C C3C H3C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C2D C3D C4D 121(2) . . ?
C2D C3D H3D 119.5 . . ?
C4D C3D H3D 119.5 . . ?
C5 C4 C3 122.5(17) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C5A C4A C3A 121(3) . . ?
C5A C4A H4A 119.6 . . ?
C3A C4A H4A 119.6 . . ?
C5B C4B C3B 120(2) . . ?
C5B C4B H4B 120.2 . . ?
C3B C4B H4B 120.2 . . ?
C3C C4C C5C 119(2) . . ?
C3C C4C H4C 120.6 . . ?
C5C C4C H4C 120.6 . . ?
C5D C4D C3D 120(2) . . ?
C5D C4D H4D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C4 C5 C6 116.8(17) . . ?
C4 C5 P1 121.1(13) . . ?
C6 C5 P1 122.1(15) . . ?
C4A C5A C6A 119(2) . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A H5A 120.5 . . ?
C4B C5B C6B 124(2) . . ?
C4B C5B H5B 118.0 . . ?
C6B C5B H5B 118.0 . . ?
C6C C5C C4C 120(2) . . ?
C6C C5C H5C 120.1 . . ?
C4C C5C H5C 120.1 . . ?
C4D C5D C6D 119(2) . . ?
C4D C5D H5D 120.5 . . ?
C6D C5D H5D 120.5 . . ?
C7 C6 C5 120.6(19) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C5A C6A C1A 121(2) . . ?
C5A C6A H6A 119.4 . . ?
C1A C6A H6A 119.4 . . ?
C1B C6B C5B 114(2) . . ?
C1B C6B H6B 123.2 . . ?
C5B C6B H6B 123.2 . . ?
C1C C6C C5C 121(2) . . ?
C1C C6C H6C 119.7 . . ?
C5C C6C H6C 119.7 . . ?
C5D C6D C1D 118(2) . . ?
C5D C6D H6D 120.9 . . ?
C1D C6D H6D 120.9 . . ?
C6 C7 C2 120.6(18) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
O4 C8 O3 125.1(18) . . ?
O4 C8 C9 116.9(18) . . ?
O3 C8 C9 118.0(19) . . ?
C10 C9 C14 119.0(17) . . ?
C10 C9 C8 118.7(17) . . ?
C14 C9 C8 122.3(17) . . ?
C9 C10 C11 122.4(18) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C10 118.3(19) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 119.6(17) . . ?
C11 C12 P2 120.8(15) . . ?
C13 C12 P2 119.5(14) . . ?
C14 C13 C12 120.5(18) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C9 119.9(17) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
Sn1 C15 H15A 109.5 . . ?
Sn1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Sn1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Sn1 C16 H16A 109.5 . . ?
Sn1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Sn1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Sn2 C17 H17A 109.5 . . ?
Sn2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Sn2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Sn2 C18 H18A 109.5 . . ?
Sn2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Sn2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Cl3 C19 Cl4 132(4) . . ?
Cl3 C19 H19A 104.3 . . ?
Cl4 C19 H19A 104.3 . . ?
Cl3 C19 H19B 104.3 . . ?
Cl4 C19 H19B 104.3 . . ?
H19A C19 H19B 105.6 . . ?
Cl6 C20 Cl5 117(4) . . ?
Cl6 C20 H20A 108.1 . . ?
Cl5 C20 H20A 108.1 . . ?
Cl6 C20 H20B 108.1 . . ?
Cl5 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
Cl8 C21 Cl7 151(2) . . ?
Cl8 C21 H21A 98.7 . . ?
Cl7 C21 H21A 98.7 . . ?
Cl8 C21 H21B 98.7 . . ?
Cl7 C21 H21B 98.7 . . ?
H21A C21 H21B 103.9 . . ?

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
Sn1 O1 C1 O2 -11(2) . . . . ?
Sn1 O1 C1 C2 171.9(12) . . . . ?
C5 P1 C1A C6A 141.8(16) . . . . ?
C1B P1 C1A C6A -106.6(17) . . . . ?
Au1 P1 C1A C6A 15.5(19) . . . . ?
C5 P1 C1A C2A -41(2) . . . . ?
C1B P1 C1A C2A 70.4(19) . . . . ?
Au1 P1 C1A C2A -167.5(16) . . . . ?
C5 P1 C1B C2B -74.0(15) . . . . ?
C1A P1 C1B C2B 175.7(14) . . . . ?
Au1 P1 C1B C2B 52.0(15) . . . . ?
C5 P1 C1B C6B 108.3(15) . . . . ?
C1A P1 C1B C6B -2.1(17) . . . . ?
Au1 P1 C1B C6B -125.8(14) . . . . ?
C12 P2 C1C C2C 70(2) . . . . ?
C1D P2 C1C C2C -41(2) . . . . ?
Au2 P2 C1C C2C -165.0(16) . . . . ?
C12 P2 C1C C6C -113.3(16) . . . . ?
C1D P2 C1C C6C 136.3(16) . . . . ?
Au2 P2 C1C C6C 12.0(18) . . . . ?
C1C P2 C1D C2D -94(2) . . . . ?
C12 P2 C1D C2D 155.0(19) . . . . ?
Au2 P2 C1D C2D 30(2) . . . . ?
C1C P2 C1D C6D 82.9(19) . . . . ?
C12 P2 C1D C6D -28(2) . . . . ?
Au2 P2 C1D C6D -153.4(15) . . . . ?
O2 C1 C2 C3 3(3) . . . . ?
O1 C1 C2 C3 -179.4(17) . . . . ?
O2 C1 C2 C7 -178.7(18) . . . . ?
O1 C1 C2 C7 -1(3) . . . . ?
C6A C1A C2A C3A 0(3) . . . . ?
P1 C1A C2A C3A -177(2) . . . . ?
C6B C1B C2B C3B -1(3) . . . . ?
P1 C1B C2B C3B -179.1(14) . . . . ?
C6C C1C C2C C3C 3(3) . . . . ?
P2 C1C C2C C3C 179.8(16) . . . . ?
C6D C1D C2D C3D -1(4) . . . . ?
P2 C1D C2D C3D 176.1(18) . . . . ?
C7 C2 C3 C4 -2(3) . . . . ?
C1 C2 C3 C4 176.3(17) . . . . ?
C1A C2A C3A C4A -6(4) . . . . ?
C1B C2B C3B C4B 2(3) . . . . ?
C1C C2C C3C C4C -3(3) . . . . ?
C1D C2D C3D C4D 3(4) . . . . ?
C2 C3 C4 C5 2(3) . . . . ?
C2A C3A C4A C5A 8(4) . . . . ?
C2B C3B C4B C5B -3(3) . . . . ?
C2C C3C C4C C5C 4(3) . . . . ?
C2D C3D C4D C5D -3(4) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C3 C4 C5 P1 177.9(15) . . . . ?
C1A P1 C5 C4 -94.8(18) . . . . ?
C1B P1 C5 C4 153.4(16) . . . . ?
Au1 P1 C5 C4 30.3(19) . . . . ?
C1A P1 C5 C6 84.5(18) . . . . ?
C1B P1 C5 C6 -27.3(19) . . . . ?
Au1 P1 C5 C6 -150.4(14) . . . . ?
C3A C4A C5A C6A -4(4) . . . . ?
C3B C4B C5B C6B 2(3) . . . . ?
C3C C4C C5C C6C -4(3) . . . . ?
C3D C4D C5D C6D 1(3) . . . . ?
C4 C5 C6 C7 0(3) . . . . ?
P1 C5 C6 C7 -178.9(16) . . . . ?
C4A C5A C6A C1A -1(3) . . . . ?
C2A C1A C6A C5A 3(3) . . . . ?
P1 C1A C6A C5A -179.8(16) . . . . ?
C2B C1B C6B C5B 1(3) . . . . ?
P1 C1B C6B C5B 178.3(14) . . . . ?
C4B C5B C6B C1B -1(3) . . . . ?
C2C C1C C6C C5C -3(3) . . . . ?
P2 C1C C6C C5C 179.5(14) . . . . ?
C4C C5C C6C C1C 4(3) . . . . ?
C4D C5D C6D C1D 1(3) . . . . ?
C2D C1D C6D C5D -1(3) . . . . ?
P2 C1D C6D C5D -178.0(17) . . . . ?
C5 C6 C7 C2 0(3) . . . . ?
C3 C2 C7 C6 1(3) . . . . ?
C1 C2 C7 C6 -177.2(18) . . . . ?
Sn1 O4 C8 O3 40(3) . . . . ?
Sn1 O4 C8 C9 -140.1(16) . . . . ?
Sn2 O3 C8 O4 1(3) 3_675 . . . ?
Sn2 O3 C8 C9 -178.4(13) 3_675 . . . ?
O4 C8 C9 C10 20(3) . . . . ?
O3 C8 C9 C10 -161(2) . . . . ?
O4 C8 C9 C14 -160(2) . . . . ?
O3 C8 C9 C14 20(3) . . . . ?
C14 C9 C10 C11 -6(3) . . . . ?
C8 C9 C10 C11 175(2) . . . . ?
C9 C10 C11 C12 3(3) . . . . ?
C10 C11 C12 C13 2(3) . . . . ?
C10 C11 C12 P2 -179.3(16) . . . . ?
C1C P2 C12 C11 16(2) . . . . ?
C1D P2 C12 C11 127.4(18) . . . . ?
Au2 P2 C12 C11 -108.0(16) . . . . ?
C1C P2 C12 C13 -164.7(17) . . . . ?
C1D P2 C12 C13 -53.4(19) . . . . ?
Au2 P2 C12 C13 71.2(17) . . . . ?
C11 C12 C13 C14 -2(3) . . . . ?
P2 C12 C13 C14 178.5(16) . . . . ?
C12 C13 C14 C9 -1(3) . . . . ?
C10 C9 C14 C13 5(3) . . . . ?
C8 C9 C14 C13 -176(2) . . . . ?

_refine_diff_density_max         2.033
_refine_diff_density_min         -2.160
_refine_diff_density_rms         0.201

