# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 2114608'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;

# was wickemeyer25

_audit_creation_date             2020-11-04
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H19 P Sn'
_chemical_formula_sum            'C11 H19 P Sn'
_chemical_formula_weight         300.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H19 P Sn'
_chemical_oxdiff_usercomment     
'In situ grown. Ultrasonic at 200 K, at 240 polycrystalline material, at 289.0K seed, 1K/h to 127 K, 5 K/h to 240 and 360 K/h to 100K.'
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.78125(10)
_cell_length_b                   10.56152(12)
_cell_length_c                   16.2469(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.6724(12)
_cell_angle_gamma                90
_cell_volume                     1316.22(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    53547
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      54.6650
_cell_measurement_theta_min      3.1850
_shelx_estimated_absorpt_T_max   0.653
_shelx_estimated_absorpt_T_min   0.366
_exptl_absorpt_coefficient_mu    2.023
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.234
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cylindrically
_exptl_crystal_F_000             600
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -15 3 0.2983
-1 15 -3 0.2983
-10 -2 -6 0.1278
10 2 6 0.1278
-5 2 22 0.1199
5 -2 -22 0.1199
3 4 20 0.1167
-3 -4 -20 0.1167
11 0 -10 0.1149
-11 0 10 0.1149

_exptl_crystal_size_max          0.622
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.23
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.1454 -14.6504 2.8730 0.0057 -0.0049 1.0000
-1.1454 14.6504 -2.8730 -0.0057 0.0049 -1.0000
-9.8133 -2.0837 -6.1528 -0.9029 0.4298 -0.0092
9.8133 2.0837 6.1528 0.9029 -0.4298 0.0092
-4.8775 2.4322 21.5934 0.4287 0.9001 -0.0772
4.8775 -2.4322 -21.5934 -0.4287 -0.9001 0.0772
2.8927 3.6048 20.0672 0.9208 0.3820 -0.0791
-2.8927 -3.6048 -20.0672 -0.9208 -0.3820 0.0791
10.5443 0.0707 -9.9356 0.3830 -0.9225 0.0481
-10.5443 -0.0707 9.9356 -0.3830 0.9225 -0.0481

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            156309
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         55.171
_diffrn_reflns_theta_min         2.543
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  21.00   1.00    4.00    --    2.00 -59.00 116.81   87
  2  ω    -37.00 -10.00   1.00    4.00    --   18.00 126.00 -71.21   27
  3  ω    -13.00  12.00   1.00    4.00    --   30.00 104.00-111.63   25
  4  ω    -33.00  54.00   1.00    4.00    --   35.08 -57.00 150.00   87
  5  ω    -32.00  53.00   1.00    4.00    --   35.08 -57.00   0.00   85
  6  ω    -32.00  62.00   1.00    4.00    --   35.08 -77.00-120.00   94
  7  ω      3.00  28.00   1.00    4.00    --   38.00  88.00 115.78   25
  8  ω     16.00  41.00   1.00    4.00    --   46.00  79.00 160.32   25
  9  ω     15.00  40.00   1.00    4.00    --   46.00  81.00  84.56   25
 10  ω     15.00  42.00   1.00    4.00    --   46.00  82.00 -31.62   27
 11  ω     15.00  40.00   1.00    4.00    --   46.00  82.00-126.74   25
 12  ω     15.00  40.00   1.00    4.00    --   46.00  82.00-168.77   25
 13  ω     15.00  40.00   1.00    4.00    --   46.00  82.00  24.87   25
 14  ω     15.00  41.00   1.00    4.00    --   46.00  82.00 -79.62   26
 15  ω     27.00  53.00   1.00    4.00    --   54.00  74.00-110.29   26
 16  ω     31.00  57.00   1.00   16.00    --   58.00  74.00  33.38   26
 17  ω     88.00 117.00   1.00   16.00    --   58.00  73.00 114.27   29
 18  ω     32.00  58.00   1.00   16.00    --   58.00  73.00 114.27   26
 19  ω     32.00  64.00   1.00   16.00    --   58.00  73.00 -80.21   32
 20  ω     31.00  68.00   1.00   16.00    --   58.00  74.00 156.04   37
 21  ω     68.00 105.00   1.00   16.00    --   58.00  73.00 -80.21   37
 22  ω     33.00  58.00   1.00   16.00    --   58.00  71.00  -4.14   25
 23  ω     36.00  62.00   1.00   16.00    --   62.00  72.00-172.13   26
 24  ω     37.00  63.00   1.00   16.00    --   62.00  70.00  89.45   26
 25  ω     40.00  68.00   1.00   16.00    --   66.00  73.00  53.91   28
 26  ω     41.00  67.00   1.00   16.00    --   66.00  71.00-108.04   26
 27  ω     42.00  68.00   1.00   16.00    --   66.00  68.00 -33.37   26
 28  ω     43.00  69.00   1.00   16.00    --   70.00  74.00 176.66   26
 29  ω     92.00 141.00   1.00   16.00    --   74.00  73.00-100.39   49
 30  ω     48.00  87.00   1.00   16.00    --   74.00  73.00-100.39   39
 31  ω     16.00 105.00   1.00   16.00    --   75.09 -94.00   0.00   89
 32  ω     85.00 132.00   1.00   16.00    --   75.09  67.00-173.27   47
 33  ω     52.00  79.00   1.00   16.00    --   75.09  67.00-173.27   27
 34  ω     50.00  79.00   1.00   16.00    --   75.09  72.00  -6.56   29
 35  ω     48.00 135.00   1.00   16.00    --   75.09  74.00 144.92   87
 36  ω    103.00 139.00   1.00   16.00    --   75.09 117.00 -97.00   36
 37  ω     51.00 143.00   1.00   16.00    --   75.09  69.00  50.93   92
 38  ω     55.00 130.00   1.00   16.00    --   75.09  61.00-120.00   75
 39  ω    114.00 143.00   1.00   16.00    --   75.09  67.00-150.01   29
 40  ω     52.00  78.00   1.00   16.00    --   75.09  67.00-150.01   26
 41  ω     81.00 120.00   1.00   16.00    --   75.09  68.00  14.14   39
 42  ω     65.00  90.00   1.00   16.00    --   75.09 -30.00 -90.00   25
 43  ω     13.00  50.00   1.00   16.00    --   75.09 -30.00 -90.00   37
 44  ω     51.00  77.00   1.00   16.00    --   75.09  68.00  14.14   26
 45  ω      6.00  94.00   1.00   16.00    --   75.09 -77.00  90.00   88
 46  ω     48.00  77.00   1.00   16.00    --   75.09  74.00 -74.95   29
 47  ω     84.00 113.00   1.00   16.00    --   75.09-125.00 -90.00   29
 48  ω      9.00  55.00   1.00   16.00    --   75.09-125.00 -90.00   46
 49  ω     91.00 143.00   1.00   16.00    --   75.09  65.00  83.08   52
 50  ω     53.00  80.00   1.00   16.00    --   75.09  65.00  83.08   27
 51  ω     85.00 139.00   1.00   16.00    --   75.09  70.00 -19.02   54
 52  ω     55.00  80.00   1.00   16.00    --   75.09  61.00 120.00   25
 53  ω     24.00  71.00   1.00   16.00    --   75.09-125.00  90.00   47
 54  ω     50.00  75.00   1.00   16.00    --   75.09  70.00 -19.02   25
 55  ω     11.00  83.00   1.00   16.00    --   75.09 -61.00-120.00   72
 56  ω     52.00 139.00   1.00   16.00    --   75.09  67.00 -53.54   87
 57  ω      6.00 104.00   1.00   16.00    --   75.09 -77.00-180.00   98
 58  ω     53.00 121.00   1.00   16.00    --   75.09  65.00 130.91   68
 59  ω    117.00 142.00   1.00   16.00    --   75.09  72.00  -6.56   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0682473000
_diffrn_orient_matrix_UB_12      0.0116040000
_diffrn_orient_matrix_UB_13      0.0339610000
_diffrn_orient_matrix_UB_21      -0.0613807000
_diffrn_orient_matrix_UB_22      0.0009687000
_diffrn_orient_matrix_UB_23      0.0277124000
_diffrn_orient_matrix_UB_31      0.0109974000
_diffrn_orient_matrix_UB_32      -0.0661488000
_diffrn_orient_matrix_UB_33      0.0063576000
_diffrn_oxdiff_digest_frames     
;
0195b18319542829d022a10f7feba1a11f02528da1c
;
_diffrn_oxdiff_digest_hkl        
;
011bd96a356f4cf6f8675a2a9944b603349161
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13305
_reflns_number_total             16781
_reflns_odcompleteness_completeness 96.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     55.56
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.689
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         16781
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0560
_refine_special_details          
;
In situ grown crystal. 
Ultrasonic at 200 K, at 240 polycrystalline material, 
at 289.0K all melted except one seed crystal, cooled with
 1K/h to 127 K, 5 K/h to 240 K and 360 K/h to 100K.
The hydrogen atoms of one methyl group are disordered with ratio 
60:40. The C-H distances of disorderd hydrogen atoms 
were restrained to be same and their 
thermal parameters were constrained to be equal.
;
_olex2_refinement_description    
;
1. Restrained distances
 C9-H9D \\sim C9-H9C \\sim C9-H9F \\sim C9-H9B \\sim C9-H9E \\sim C9-H9A
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uiso(H9C) = Uiso(H9F) = Uiso(H9B) = Uiso(H9E) = Uiso(H9A) = Uiso(H9D)
3. Others
 Sof(H9A)=Sof(H9B)=Sof(H9C)=1-FVAR(1)
 Sof(H9D)=Sof(H9E)=Sof(H9F)=FVAR(1)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.23981(2) 0.45589(2) 0.29019(2) 0.01668(1) Uani 1 1 d . . . . .
P1 P 0.17292(2) 0.32720(2) 0.47532(2) 0.01726(3) Uani 1 1 d . . . . .
C1 C 0.40680(7) 0.31947(6) 0.36335(4) 0.01621(8) Uani 1 1 d . . . . .
C2 C 0.37085(7) 0.27103(6) 0.43934(4) 0.01597(7) Uani 1 1 d . . . . .
C3 C 0.48460(8) 0.18290(7) 0.48399(4) 0.02002(9) Uani 1 1 d . . . . .
H3 H 0.4638(18) 0.1523(14) 0.5348(9) 0.027(3) Uiso 1 1 d . . . . .
C4 C 0.63263(8) 0.14222(7) 0.45419(5) 0.02287(11) Uani 1 1 d . . . . .
H4 H 0.7070(19) 0.0817(14) 0.4819(9) 0.026(3) Uiso 1 1 d . . . . .
C5 C 0.66978(9) 0.19051(7) 0.37946(5) 0.02351(11) Uani 1 1 d . . . . .
H5 H 0.770(2) 0.1637(16) 0.3585(10) 0.036(4) Uiso 1 1 d . . . . .
C6 C 0.55757(8) 0.27851(7) 0.33476(4) 0.02041(9) Uani 1 1 d . . . . .
H6 H 0.5871(18) 0.3088(14) 0.2854(9) 0.027(3) Uiso 1 1 d . . . . .
C7 C 0.37122(15) 0.50567(9) 0.18875(6) 0.03287(17) Uani 1 1 d . . . . .
H7A H 0.476(3) 0.536(2) 0.2078(16) 0.066(7) Uiso 1 1 d . . . . .
H7B H 0.308(3) 0.5667(18) 0.1587(13) 0.045(5) Uiso 1 1 d . . . . .
H7C H 0.371(3) 0.4387(19) 0.1513(14) 0.054(5) Uiso 1 1 d . . . . .
C8 C -0.01118(11) 0.37869(9) 0.24120(6) 0.02867(14) Uani 1 1 d . . . . .
H8A H 0.004(3) 0.298(2) 0.2202(15) 0.075(7) Uiso 1 1 d . . . . .
H8B H -0.063(3) 0.423(2) 0.1992(14) 0.057(5) Uiso 1 1 d . . . . .
H8C H -0.078(3) 0.375(2) 0.2811(16) 0.077(7) Uiso 1 1 d . . . . .
C9 C 0.21054(11) 0.62474(7) 0.35946(5) 0.02472(11) Uani 1 1 d D . . . .
H9A H 0.130(4) 0.682(2) 0.3306(17) 0.038(3) Uiso 0.60(2) 1 d D . P A 2
H9B H 0.309(3) 0.672(3) 0.372(2) 0.038(3) Uiso 0.60(2) 1 d D . P A 2
H9C H 0.181(4) 0.607(3) 0.4112(13) 0.038(3) Uiso 0.60(2) 1 d D . P A 2
H9D H 0.108(4) 0.629(4) 0.380(3) 0.038(3) Uiso 0.40(2) 1 d D . P A 1
H9E H 0.216(6) 0.692(3) 0.323(2) 0.038(3) Uiso 0.40(2) 1 d D . P A 1
H9F H 0.288(5) 0.636(4) 0.4082(19) 0.038(3) Uiso 0.40(2) 1 d D . P A 1
C10 C 0.26737(11) 0.42045(9) 0.56744(6) 0.02965(15) Uani 1 1 d . . . . .
H10A H 0.338(2) 0.3693(17) 0.6048(11) 0.043(4) Uiso 1 1 d . . . . .
H10B H 0.171(3) 0.4548(15) 0.5954(12) 0.042(5) Uiso 1 1 d . . . . .
H10C H 0.337(2) 0.4918(19) 0.5507(12) 0.043(4) Uiso 1 1 d . . . . .
C11 C 0.10221(9) 0.18573(7) 0.52621(5) 0.02309(11) Uani 1 1 d . . . . .
H11A H 0.075(2) 0.1214(17) 0.4836(11) 0.042(4) Uiso 1 1 d . . . . .
H11B H 0.004(2) 0.2063(16) 0.5486(10) 0.037(4) Uiso 1 1 d . . . . .
H11C H 0.185(2) 0.1569(16) 0.5712(11) 0.038(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C1 2.1582(6) . ?
Sn1 C7 2.1460(8) . ?
Sn1 C8 2.1425(8) . ?
Sn1 C9 2.1412(7) . ?
P1 C2 1.8352(6) . ?
P1 C10 1.8386(8) . ?
P1 C11 1.8362(8) . ?
C1 C2 1.4073(8) . ?
C1 C6 1.4008(8) . ?
C2 C3 1.4001(8) . ?
C3 H3 0.926(15) . ?
C3 C4 1.3904(9) . ?
C4 H4 0.927(15) . ?
C4 C5 1.3914(11) . ?
C5 H5 0.947(16) . ?
C5 C6 1.3929(10) . ?
C6 H6 0.927(14) . ?
C7 H7A 0.88(3) . ?
C7 H7B 0.90(2) . ?
C7 H7C 0.93(2) . ?
C8 H8A 0.93(3) . ?
C8 H8B 0.87(2) . ?
C8 H8C 0.90(3) . ?
C9 H9A 0.937(15) . ?
C9 H9B 0.909(15) . ?
C9 H9C 0.925(16) . ?
C9 H9D 0.916(17) . ?
C9 H9E 0.933(17) . ?
C9 H9F 0.920(17) . ?
C10 H10A 0.920(18) . ?
C10 H10B 1.007(19) . ?
C10 H10C 0.99(2) . ?
C11 H11A 0.968(18) . ?
C11 H11B 0.925(16) . ?
C11 H11C 0.942(17) . ?

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
C7 Sn1 C1 105.43(3) . . ?
C8 Sn1 C1 112.18(3) . . ?
C8 Sn1 C7 109.28(4) . . ?
C9 Sn1 C1 111.96(3) . . ?
C9 Sn1 C7 107.82(4) . . ?
C9 Sn1 C8 109.96(3) . . ?
C2 P1 C10 100.98(3) . . ?
C2 P1 C11 102.20(3) . . ?
C11 P1 C10 100.27(4) . . ?
C2 C1 Sn1 122.39(4) . . ?
C6 C1 Sn1 118.94(5) . . ?
C6 C1 C2 118.66(6) . . ?
C1 C2 P1 117.59(4) . . ?
C3 C2 P1 122.76(5) . . ?
C3 C2 C1 119.65(5) . . ?
C2 C3 H3 120.3(9) . . ?
C4 C3 C2 120.90(6) . . ?
C4 C3 H3 118.8(9) . . ?
C3 C4 H4 122.0(9) . . ?
C3 C4 C5 119.76(6) . . ?
C5 C4 H4 118.2(9) . . ?
C4 C5 H5 120.6(10) . . ?
C4 C5 C6 119.71(6) . . ?
C6 C5 H5 119.7(10) . . ?
C1 C6 H6 121.5(9) . . ?
C5 C6 C1 121.32(6) . . ?
C5 C6 H6 117.1(9) . . ?
Sn1 C7 H7A 110.6(16) . . ?
Sn1 C7 H7B 107.6(13) . . ?
Sn1 C7 H7C 111.5(13) . . ?
H7A C7 H7B 108.3(18) . . ?
H7A C7 H7C 114(2) . . ?
H7B C7 H7C 104.4(17) . . ?
Sn1 C8 H8A 108.8(14) . . ?
Sn1 C8 H8B 110.9(14) . . ?
Sn1 C8 H8C 110.4(15) . . ?
H8A C8 H8B 106.1(19) . . ?
H8A C8 H8C 111(2) . . ?
H8B C8 H8C 110(2) . . ?
Sn1 C9 H9A 113.1(18) . . ?
Sn1 C9 H9B 114.5(19) . . ?
Sn1 C9 H9C 112(2) . . ?
Sn1 C9 H9D 114(3) . . ?
Sn1 C9 H9E 106(3) . . ?
Sn1 C9 H9F 117(3) . . ?
H9A C9 H9B 104(3) . . ?
H9A C9 H9C 110(3) . . ?
H9B C9 H9C 103(3) . . ?
H9D C9 H9E 109(4) . . ?
H9D C9 H9F 100(4) . . ?
H9E C9 H9F 111(4) . . ?
P1 C10 H10A 109.5(11) . . ?
P1 C10 H10B 109.6(11) . . ?
P1 C10 H10C 110.2(11) . . ?
H10A C10 H10B 108.6(15) . . ?
H10A C10 H10C 109.7(16) . . ?
H10B C10 H10C 109.3(15) . . ?
P1 C11 H11A 107.1(10) . . ?
P1 C11 H11B 108.4(11) . . ?
P1 C11 H11C 113.2(10) . . ?
H11A C11 H11B 110.7(14) . . ?
H11A C11 H11C 111.4(14) . . ?
H11B C11 H11C 106.0(14) . . ?

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 C1 C2 P1 0.41(7) . . . . ?
Sn1 C1 C2 C3 -179.85(5) . . . . ?
Sn1 C1 C6 C5 -179.93(5) . . . . ?
P1 C2 C3 C4 179.57(5) . . . . ?
C1 C2 C3 C4 -0.16(10) . . . . ?
C2 C1 C6 C5 0.76(10) . . . . ?
C2 C3 C4 C5 0.71(11) . . . . ?
C3 C4 C5 C6 -0.51(11) . . . . ?
C4 C5 C6 C1 -0.23(11) . . . . ?
C6 C1 C2 P1 179.69(5) . . . . ?
C6 C1 C2 C3 -0.56(9) . . . . ?
C10 P1 C2 C1 -111.58(6) . . . . ?
C10 P1 C2 C3 68.68(6) . . . . ?
C11 P1 C2 C1 145.25(5) . . . . ?
C11 P1 C2 C3 -34.49(6) . . . . ?

_olex2_date_sample_data_collection 2020-11-03
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.675
_oxdiff_exptl_absorpt_empirical_full_min 0.592
_exptl_crystal_recrystallization_method 'From the Melt'
####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 2114610'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;

# was wickemeyer07_b

_audit_creation_date             2021-02-18
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H20 Au2 P2, C H2 Cl2'
_chemical_formula_sum            'C17 H22 Au2 Cl2 P2'
_chemical_formula_weight         753.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         C17H22Au2Cl2P2
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1778(3)
_cell_length_b                   11.0554(3)
_cell_length_c                   11.4165(3)
_cell_angle_alpha                87.267(2)
_cell_angle_beta                 67.328(3)
_cell_angle_gamma                68.529(3)
_cell_volume                     988.78(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39362
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      31.9280
_cell_measurement_theta_min      1.9380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.248
_exptl_absorpt_correction_T_max  0.174
_exptl_absorpt_correction_T_min  0.018
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             692
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0684
0 1 0 0.0684
2 1 0 0.0847
-2 -1 0 0.0847
0 0 -1 0.1276
-1 3 13 0.0830

_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.137
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0036 -0.9956 0.0016 0.0475 -0.0048 0.0500
-0.0036 0.9956 -0.0016 -0.0475 0.0048 -0.0500
1.9879 1.0080 -0.0073 -0.0287 0.1592 0.0404
-1.9879 -1.0080 0.0073 0.0287 -0.1592 -0.0404
-0.0012 0.0008 -0.9979 0.0445 0.0423 -0.0282
-1.1938 3.0453 13.2738 -0.7494 -0.6407 0.1669

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60949
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.312
_diffrn_reflns_theta_min         1.945
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  95.00   1.00    5.04    --   26.03  57.00-150.00   89
  2  ω      6.00  95.00   1.00    5.04    --   26.03  57.00  90.00   89
  3  ω    -43.00  47.00   1.00    5.04    --   26.03 -57.00  60.00   90
  4  ω      1.00  98.00   1.00    5.04    --   26.03  38.00   0.00   97
  5  ω     -4.00  42.00   1.00    5.04    --   26.03  77.00-180.00   46
  6  ω     -4.00  42.00   1.00    5.04    --   26.03  77.00 -60.00   46
  7  ω    -47.00  70.00   1.00    5.04    --   26.03 -19.00-180.00  117
  8  ω    -15.00  68.00   1.00    5.04    --   26.03 -99.00   0.00   83
  9  ω      6.00  95.00   1.00    5.04    --   26.03  57.00 150.00   89
 10  ω     -4.00  42.00   1.00    5.04    --   26.03  77.00  30.00   46
 11  ω     37.00 103.00   1.00    5.04    --   26.03-178.00 -30.00   66
 12  ω    -15.00  68.00   1.00    5.04    --   26.03 -99.00-180.00   83
 13  ω      1.00  98.00   1.00    5.04    --   26.03  38.00 -30.00   97
 14  ω     39.00 102.00   1.00    5.04    --   26.03 178.00   0.00   63
 15  ω    -15.00  68.00   1.00    5.04    --   26.03 -99.00  60.00   83
 16  ω     -4.00  42.00   1.00    5.04    --   26.03  77.00-150.00   46
 17  ω    -42.00  56.00   1.00    5.04    --   26.03 -77.00-150.00   98
 18  ω    -47.00  99.00   1.00    5.04    --   26.03   0.00-180.00  146
 19  ω    -47.00  99.00   1.00    5.04    --   26.03   0.00-150.00  146
 20  ω    -47.00  99.00   1.00    5.04    --   26.03   0.00-120.00  146
 21  ω    -47.00  99.00   1.00    5.04    --   26.03   0.00 -90.00  146
 22  ω    -46.00  52.00   1.00    5.04    --   26.03 -38.00 -60.00   98
 23  ω    -47.00  99.00   1.00    5.04    --   26.03   0.00 -30.00  146
 24  ω    -47.00  95.00   1.00    5.04    --   26.03   0.00   0.00  142
 25  ω    -47.00  99.00   1.00    5.04    --   26.03   0.00 -60.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0096371000
_diffrn_orient_matrix_UB_12      -0.0477725000
_diffrn_orient_matrix_UB_13      -0.0446314000
_diffrn_orient_matrix_UB_21      0.0773861000
_diffrn_orient_matrix_UB_22      0.0049849000
_diffrn_orient_matrix_UB_23      -0.0424524000
_diffrn_orient_matrix_UB_31      0.0457963000
_diffrn_orient_matrix_UB_32      -0.0500301000
_diffrn_orient_matrix_UB_33      0.0281736000
_diffrn_oxdiff_digest_frames     
;
018f4e1c27edb10c34a37f8f2b9fdfd79102544cfee
;
_diffrn_oxdiff_digest_hkl        
;
01f65d96115106008c2b8cb39b3c2f439dd61c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6448
_reflns_number_total             6669
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.171
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       0.00185(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         6669
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+3.4267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0629
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.51581(2) 0.57693(2) 0.39325(2) 0.01212(4) Uani 1 1 d . . . . .
Au2 Au 0.53548(2) 0.53413(2) 0.10423(2) 0.01157(4) Uani 1 1 d . . . . .
P1 P 0.22366(11) 0.65808(9) 0.48301(9) 0.01232(16) Uani 1 1 d . . . . .
P2 P 0.65065(12) 0.31197(9) 0.10829(9) 0.01268(16) Uani 1 1 d . . . . .
C1 C 0.1315(5) 0.6184(4) 0.3839(4) 0.0219(8) Uani 1 1 d . . . . .
H1A H 0.160967 0.657938 0.305851 0.033 Uiso 1 1 calc GR . . . .
H1B H 0.009729 0.650882 0.428179 0.033 Uiso 1 1 calc GR . . . .
H1C H 0.174712 0.525218 0.364806 0.033 Uiso 1 1 calc GR . . . .
C2 C 0.1289(5) 0.8352(4) 0.5109(4) 0.0228(8) Uani 1 1 d . . . . .
H2A H 0.159640 0.864504 0.572495 0.034 Uiso 1 1 calc GR . . . .
H2B H 0.007026 0.863568 0.542615 0.034 Uiso 1 1 calc GR . . . .
H2C H 0.169721 0.871314 0.432238 0.034 Uiso 1 1 calc GR . . . .
C3 C 0.1256(4) 0.6014(3) 0.6344(3) 0.0126(6) Uani 1 1 d . . . . .
C4 C -0.0517(5) 0.6614(4) 0.6994(3) 0.0158(6) Uani 1 1 d . . . . .
H4 H -0.112995 0.729877 0.665708 0.019 Uiso 1 1 calc R . . . .
C5 C -0.1374(5) 0.6205(4) 0.8133(4) 0.0169(7) Uani 1 1 d . . . . .
H5 H -0.254919 0.661780 0.856284 0.020 Uiso 1 1 calc R . . . .
C6 C -0.0451(5) 0.5173(4) 0.8618(4) 0.0171(7) Uani 1 1 d . . . . .
H6 H -0.101387 0.487500 0.936816 0.021 Uiso 1 1 calc R . . . .
C7 C 0.1309(5) 0.4581(4) 0.7991(3) 0.0154(6) Uani 1 1 d . . . . .
H7 H 0.190562 0.389528 0.833747 0.019 Uiso 1 1 calc R . . . .
C8 C 0.2219(5) 0.4991(3) 0.6841(3) 0.0135(6) Uani 1 1 d . . . . .
C9 C 0.5518(5) 0.2578(4) 0.2612(4) 0.0191(7) Uani 1 1 d . . . . .
H9A H 0.557289 0.303817 0.327570 0.029 Uiso 1 1 calc GR . . . .
H9B H 0.611149 0.165568 0.258886 0.029 Uiso 1 1 calc GR . . . .
H9C H 0.434756 0.275308 0.277732 0.029 Uiso 1 1 calc GR . . . .
C10 C 0.8737(5) 0.2457(4) 0.0837(4) 0.0185(7) Uani 1 1 d . . . . .
H10A H 0.940847 0.260984 0.000418 0.028 Uiso 1 1 calc GR . . . .
H10B H 0.909422 0.153434 0.090360 0.028 Uiso 1 1 calc GR . . . .
H10C H 0.888951 0.287746 0.147382 0.028 Uiso 1 1 calc GR . . . .
C11 C 0.6391(4) 0.2118(3) -0.0076(3) 0.0128(6) Uani 1 1 d . . . . .
C12 C 0.7105(5) 0.0752(4) -0.0068(4) 0.0172(7) Uani 1 1 d . . . . .
H12 H 0.759922 0.041238 0.050985 0.021 Uiso 1 1 calc R . . . .
C13 C 0.7077(5) -0.0088(4) -0.0913(4) 0.0188(7) Uani 1 1 d . . . . .
H13 H 0.754714 -0.098893 -0.090744 0.023 Uiso 1 1 calc R . . . .
C14 C 0.6334(5) 0.0439(4) -0.1772(4) 0.0192(7) Uani 1 1 d . . . . .
H14 H 0.629591 -0.011073 -0.234142 0.023 Uiso 1 1 calc R . . . .
C15 C 0.5649(5) 0.1783(4) -0.1779(4) 0.0170(7) Uani 1 1 d . . . . .
H15 H 0.516302 0.210831 -0.236463 0.020 Uiso 1 1 calc R . . . .
C16 C 0.5651(5) 0.2678(3) -0.0948(3) 0.0132(6) Uani 1 1 d . . . . .
Cl1 Cl 0.31004(15) 0.10382(14) 0.49031(11) 0.0365(3) Uani 1 1 d . . . . .
Cl2 Cl 0.09062(17) 0.09655(13) 0.75203(11) 0.0377(3) Uani 1 1 d . . . . .
C17 C 0.2614(7) 0.1404(5) 0.6534(5) 0.0331(10) Uani 1 1 d . . . . .
H17A H 0.360992 0.093329 0.671851 0.040 Uiso 1 1 calc R . . . .
H17B H 0.231477 0.233247 0.671235 0.040 Uiso 1 1 calc R . . . .


_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 Au1 2.8877(3) 2_666 ?
Au1 Au2 3.2819(2) . ?
Au1 P1 2.2919(9) . ?
Au1 C8 2.057(4) 2_666 ?
Au2 Au2 2.8955(3) 2_665 ?
Au2 P2 2.2974(9) . ?
Au2 C16 2.058(3) 2_665 ?
P1 C1 1.801(4) . ?
P1 C2 1.814(4) . ?
P1 C3 1.817(4) . ?
P2 C9 1.818(4) . ?
P2 C10 1.812(4) . ?
P2 C11 1.823(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.401(5) . ?
C3 C8 1.406(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.416(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.411(5) . ?
C11 C16 1.410(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.404(5) . ?
Cl1 C17 1.768(5) . ?
Cl2 C17 1.762(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?

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
Au1 Au1 Au2 134.149(7) 2_666 . ?
P1 Au1 Au1 83.83(2) . 2_666 ?
P1 Au1 Au2 93.42(2) . . ?
C8 Au1 Au1 94.80(10) 2_666 2_666 ?
C8 Au1 Au2 87.42(10) 2_666 . ?
C8 Au1 P1 178.62(10) 2_666 . ?
Au2 Au2 Au1 161.099(7) 2_665 . ?
P2 Au2 Au1 89.23(2) . . ?
P2 Au2 Au2 84.44(2) . 2_665 ?
C16 Au2 Au1 92.38(10) 2_665 . ?
C16 Au2 Au2 94.17(10) 2_665 2_665 ?
C16 Au2 P2 178.31(10) 2_665 . ?
C1 P1 Au1 113.30(14) . . ?
C1 P1 C2 103.9(2) . . ?
C1 P1 C3 103.30(18) . . ?
C2 P1 Au1 113.31(14) . . ?
C2 P1 C3 105.46(18) . . ?
C3 P1 Au1 116.28(12) . . ?
C9 P2 Au2 113.51(13) . . ?
C9 P2 C11 104.35(17) . . ?
C10 P2 Au2 115.29(13) . . ?
C10 P2 C9 102.11(19) . . ?
C10 P2 C11 104.16(17) . . ?
C11 P2 Au2 115.83(12) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 P1 117.5(3) . . ?
C4 C3 C8 120.6(3) . . ?
C8 C3 P1 121.8(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.9(3) . . ?
C8 C7 H7 119.1 . . ?
C3 C8 Au1 122.6(3) . 2_666 ?
C3 C8 C7 116.9(3) . . ?
C7 C8 Au1 120.2(3) . 2_666 ?
P2 C9 H9A 109.5 . . ?
P2 C9 H9B 109.5 . . ?
P2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P2 116.4(3) . . ?
C16 C11 P2 121.8(3) . . ?
C16 C11 C12 121.7(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.8(4) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 118.3 . . ?
C14 C15 C16 123.4(4) . . ?
C16 C15 H15 118.3 . . ?
C11 C16 Au2 123.7(3) . 2_665 ?
C15 C16 Au2 121.0(3) . 2_665 ?
C15 C16 C11 115.3(3) . . ?
Cl1 C17 H17A 109.5 . . ?
Cl1 C17 H17B 109.5 . . ?
Cl2 C17 Cl1 110.8(3) . . ?
Cl2 C17 H17A 109.5 . . ?
Cl2 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?

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
Au1 P1 C3 C4 172.1(2) . . . . ?
Au1 P1 C3 C8 -9.3(3) . . . . ?
Au2 P2 C11 C12 179.5(2) . . . . ?
Au2 P2 C11 C16 0.5(3) . . . . ?
P1 C3 C4 C5 177.6(3) . . . . ?
P1 C3 C8 Au1 9.7(4) . . . 2_666 ?
P1 C3 C8 C7 -176.5(3) . . . . ?
P2 C11 C12 C13 180.0(3) . . . . ?
P2 C11 C16 Au2 0.7(4) . . . 2_665 ?
P2 C11 C16 C15 -179.8(3) . . . . ?
C1 P1 C3 C4 -63.1(3) . . . . ?
C1 P1 C3 C8 115.5(3) . . . . ?
C2 P1 C3 C4 45.7(3) . . . . ?
C2 P1 C3 C8 -135.7(3) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C4 C3 C8 Au1 -171.7(3) . . . 2_666 ?
C4 C3 C8 C7 2.1(5) . . . . ?
C4 C5 C6 C7 1.7(6) . . . . ?
C5 C6 C7 C8 -0.6(6) . . . . ?
C6 C7 C8 Au1 172.7(3) . . . 2_666 ?
C6 C7 C8 C3 -1.2(5) . . . . ?
C8 C3 C4 C5 -1.1(5) . . . . ?
C9 P2 C11 C12 -54.9(3) . . . . ?
C9 P2 C11 C16 126.0(3) . . . . ?
C10 P2 C11 C12 51.8(3) . . . . ?
C10 P2 C11 C16 -127.2(3) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C12 C11 C16 Au2 -178.3(3) . . . 2_665 ?
C12 C11 C16 C15 1.2(5) . . . . ?
C12 C13 C14 C15 0.5(6) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C14 C15 C16 Au2 178.9(3) . . . 2_665 ?
C14 C15 C16 C11 -0.7(5) . . . . ?
C16 C11 C12 C13 -1.0(6) . . . . ?

_olex2_date_sample_data_collection 2021-02-17
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.157
_oxdiff_exptl_absorpt_empirical_full_min 0.586
####################################################################### 
# 
# 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 2114611'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;

# was mueller01_1_200_00

_audit_creation_date             2019-05-11
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H12 Au2 F8 P2'
_chemical_formula_sum            'C16 H12 Au2 F8 P2'
_chemical_formula_weight         812.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H12Au2F8P2
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.16837(19)
_cell_length_b                   6.99146(10)
_cell_length_c                   8.76220(11)
_cell_angle_alpha                90
_cell_angle_beta                 97.2703(12)
_cell_angle_gamma                90
_cell_volume                     921.75(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16046
_cell_measurement_temperature    200.0(1)
_cell_measurement_theta_max      36.6880
_cell_measurement_theta_min      2.3280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.148
_exptl_absorpt_correction_T_max  0.439
_exptl_absorpt_correction_T_min  0.110
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.926
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0641
-1 1 0 0.0582
-1 -1 1 0.0636
1 1 -1 0.0341
1 -1 1 0.0610
-1 -1 0 0.0696
1 1 0 0.0600
-1 0 5 0.0397
-1 -1 -1 0.0858
1 0 0 0.0809
-1 0 0 0.1311
-5 0 -2 0.1096
0 -1 0 0.0581
0 0 -1 0.0725

_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.098
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9999 -0.9989 -0.0001 0.0444 -0.0437 0.0928
-0.9999 0.9989 0.0001 -0.0444 0.0437 -0.0928
-0.9969 -0.9990 0.9993 -0.0699 -0.0307 0.1111
0.9969 0.9990 -0.9993 0.0699 0.0307 -0.1111
1.0004 -0.9989 0.9990 0.0088 0.0115 0.1411
-0.9973 -0.9989 0.0001 -0.0342 -0.0858 0.0628
0.9973 0.9989 -0.0001 0.0342 0.0858 -0.0628
-0.9966 -0.0002 4.9957 -0.2174 0.2549 0.2266
-0.9978 -0.9989 -0.9990 0.0014 -0.1410 0.0144
0.9986 0.0000 -0.0001 0.0393 0.0211 0.0150
-0.9986 -0.0000 0.0001 -0.0393 -0.0211 -0.0150
-4.9940 -0.0001 -1.9977 -0.1254 -0.2157 -0.1716
0.0013 -0.9989 0.0000 0.0051 -0.0648 0.0778
-0.0004 0.0000 -0.9991 0.0356 -0.0552 -0.0483

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25772
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.092
_diffrn_reflns_theta_min         2.343
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  40.00   1.00    5.00    --    0.00 -99.00  90.00   60
  2  ω     18.00 105.00   1.00    5.00    --   36.42  57.00  60.00   87
  3  ω    -20.00  77.00   1.00    5.00    --   36.42 -99.00-120.00   97
  4  ω    -36.00  74.00   1.00    5.00    --   36.42 -19.00 120.00  110
  5  ω    -20.00  77.00   1.00    5.00    --   36.42 -99.00  30.00   97
  6  ω    -34.00  59.00   1.00    5.00    --   36.42 -38.00  30.00   93
  7  ω      0.00  28.00   1.00    5.00    --   36.42  92.00   7.36   28
  8  ω     18.00 105.00   1.00    5.00    --   36.42  57.00   0.00   87
  9  ω      8.00 106.00   1.00    5.00    --   36.42  77.00 120.00   98
 10  ω    -20.00  77.00   1.00    5.00    --   36.42 -99.00 155.00   97
 11  ω      8.00 106.00   1.00    5.00    --   36.42  77.00-180.00   98
 12  ω      8.00 106.00   1.00    5.00    --   36.42  77.00 -90.00   98
 13  ω    -32.00  55.00   1.00    5.00    --   36.42 -57.00 -90.00   87
 14  ω    -19.00  68.00   1.00    5.00    --    0.00  57.00-180.00   87
 15  ω      0.00  28.00   1.00    5.00    --   36.42  92.00 109.25   28
 16  ω     35.00 110.00   1.00    5.00    --   36.42 178.00-180.00   75
 17  ω     18.00 105.00   1.00    5.00    --   36.42  57.00 150.00   87
 18  ω     18.00 105.00   1.00    5.00    --   36.42  57.00  90.00   87
 19  ω    -20.00  77.00   1.00    5.00    --   36.42 -99.00 -90.00   97
 20  ω     18.00 105.00   1.00    5.00    --   36.42  57.00-120.00   87
 21  ω     -2.00  24.00   1.00    5.00    --   36.42  96.00-102.88   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0393854000
_diffrn_orient_matrix_UB_12      -0.0050488000
_diffrn_orient_matrix_UB_13      -0.0356669000
_diffrn_orient_matrix_UB_21      0.0210998000
_diffrn_orient_matrix_UB_22      0.0648751000
_diffrn_orient_matrix_UB_23      0.0552292000
_diffrn_orient_matrix_UB_31      0.0150224000
_diffrn_orient_matrix_UB_32      -0.0778287000
_diffrn_orient_matrix_UB_33      0.0483572000
_diffrn_oxdiff_digest_frames     
;
01ef6cb40df2727b65ab6011914fe00f8101715ed2a
;
_diffrn_oxdiff_digest_hkl        
;
01c7f57cbb200d824e9b740aeabdc81e9d93aa
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2327
_reflns_number_total             2449
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       0.00079(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0148
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+0.2406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0343
_refine_special_details          
'Hydrogen atoms were taken into account using a riding model. The crystal undergoes a phase transition between 150 K and 125K resulting in oligocrystalline material.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.54536(2) 0.500000 0.86710(2) 0.02428(3) Uani 1 2 d S T P . .
P1 P 0.40773(4) 0.500000 0.72795(7) 0.02593(11) Uani 1 2 d S T P . .
F1 F 0.78721(11) 0.500000 1.38517(19) 0.0384(4) Uani 1 2 d S T P . .
F2 F 0.92617(10) 0.500000 1.2277(2) 0.0427(4) Uani 1 2 d S T P . .
F3 F 0.90047(11) 0.500000 0.9142(2) 0.0492(5) Uani 1 2 d S T P . .
F4 F 0.73656(11) 0.500000 0.7624(2) 0.0405(4) Uani 1 2 d S T P . .
C1 C 0.66971(15) 0.500000 0.9929(3) 0.0241(4) Uani 1 2 d S T P . .
C2 C 0.68395(14) 0.500000 1.1552(3) 0.0251(4) Uani 1 2 d S T P . .
C3 C 0.77104(16) 0.500000 1.2291(3) 0.0285(4) Uani 1 2 d S T P . .
C4 C 0.84377(15) 0.500000 1.1516(3) 0.0312(5) Uani 1 2 d S T P . .
C5 C 0.83048(16) 0.500000 0.9931(3) 0.0317(5) Uani 1 2 d S T P . .
C6 C 0.74502(15) 0.500000 0.9181(3) 0.0283(4) Uani 1 2 d S T P . .
C7 C 0.38831(13) 0.2960(3) 0.6004(2) 0.0400(4) Uani 1 1 d . . . . .
H7A H 0.434110 0.291805 0.531017 0.060 Uiso 1 1 calc GR . . . .
H7B H 0.329636 0.307675 0.539946 0.060 Uiso 1 1 calc GR . . . .
H7C H 0.390694 0.178173 0.661429 0.060 Uiso 1 1 calc GR . . . .


_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 Au1 2.85113(16) 5_667 ?
Au1 P1 2.2805(6) . ?
Au1 C1 2.060(2) . ?
P1 C2 1.828(2) 5_667 ?
P1 C7 1.813(2) . ?
P1 C7 1.813(2) 6_565 ?
F1 C3 1.358(3) . ?
F2 C4 1.340(3) . ?
F3 C5 1.338(3) . ?
F4 C6 1.354(3) . ?
C1 C2 1.411(3) . ?
C1 C6 1.387(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.367(4) . ?
C4 C5 1.378(4) . ?
C5 C6 1.377(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

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 Au1 86.154(17) . 5_667 ?
C1 Au1 Au1 93.84(7) . 5_667 ?
C1 Au1 P1 179.99(6) . . ?
C2 P1 Au1 114.22(8) 5_667 . ?
C7 P1 Au1 113.32(7) 6_565 . ?
C7 P1 Au1 113.32(7) . . ?
C7 P1 C2 105.63(8) . 5_667 ?
C7 P1 C2 105.63(8) 6_565 5_667 ?
C7 P1 C7 103.78(15) 6_565 . ?
C2 C1 Au1 123.50(17) . . ?
C6 C1 Au1 120.03(18) . . ?
C6 C1 C2 116.5(2) . . ?
C1 C2 P1 122.29(17) . 5_667 ?
C3 C2 P1 118.84(19) . 5_667 ?
C3 C2 C1 118.9(2) . . ?
F1 C3 C2 120.5(2) . . ?
F1 C3 C4 116.5(2) . . ?
C4 C3 C2 123.0(2) . . ?
F2 C4 C3 120.9(3) . . ?
F2 C4 C5 120.6(2) . . ?
C3 C4 C5 118.5(2) . . ?
F3 C5 C4 119.8(2) . . ?
F3 C5 C6 120.9(3) . . ?
C6 C5 C4 119.3(2) . . ?
F4 C6 C1 119.8(2) . . ?
F4 C6 C5 116.4(2) . . ?
C5 C6 C1 123.8(2) . . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

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
Au1 C1 C2 P1 0.000(1) . . . 5_667 ?
Au1 C1 C2 C3 180.000(1) . . . . ?
Au1 C1 C6 F4 0.000(1) . . . . ?
Au1 C1 C6 C5 180.000(1) . . . . ?
P1 C2 C3 F1 0.000(1) 5_667 . . . ?
P1 C2 C3 C4 180.000(1) 5_667 . . . ?
F1 C3 C4 F2 0.000(1) . . . . ?
F1 C3 C4 C5 180.000(1) . . . . ?
F2 C4 C5 F3 0.000(1) . . . . ?
F2 C4 C5 C6 180.000(1) . . . . ?
F3 C5 C6 F4 0.000(1) . . . . ?
F3 C5 C6 C1 180.000(1) . . . . ?
C1 C2 C3 F1 180.000(1) . . . . ?
C1 C2 C3 C4 0.000(1) . . . . ?
C2 C1 C6 F4 180.000(1) . . . . ?
C2 C1 C6 C5 0.000(1) . . . . ?
C2 C3 C4 F2 180.000(1) . . . . ?
C2 C3 C4 C5 0.000(1) . . . . ?
C3 C4 C5 F3 180.000(1) . . . . ?
C3 C4 C5 C6 0.000(1) . . . . ?
C4 C5 C6 F4 180.000(1) . . . . ?
C4 C5 C6 C1 0.000(1) . . . . ?
C6 C1 C2 P1 180.000(0) . . . 5_667 ?
C6 C1 C2 C3 0.000(1) . . . . ?

_olex2_date_sample_data_collection 2019-05-10
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.893
_oxdiff_exptl_absorpt_empirical_full_min 0.655
####################################################################### 
# 
# 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 2114609'
loop_
_audit_author_name
_audit_author_address
'Hans-Georg Stammler'
;University of Bielefeld, Department of Chemistry, Inorganic and Structural Chemistry
Germany
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;

_vrf_PLAT972_compound4           
;
PROBLEM: Check Calcd Resid. Dens.  1.76A   From C8  -4.07 eA-3  
RESPONSE: Data were collected to a resolution 0f 0.62 &Aring. 
Good high angle data give good resolution. The better the
resolution, the sharper/higher the peaks. With the data cut off 
at the IUCr limit of 0.83 &Aring 
there are no A or B level alerts.
;

# was mueller17

_audit_creation_date             2020-06-05
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.05.22 svn.r1d9e7f8d for OlexSys, GUI svn.r6121)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H15 F4 P Sn'
_chemical_formula_sum            'C11 H15 F4 P Sn'
_chemical_formula_weight         372.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C88 H120 F32 P8 Sn8 '
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.14600(10)
_cell_length_b                   7.16020(10)
_cell_length_c                   32.5086(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.1180(10)
_cell_angle_gamma                90
_cell_volume                     2783.23(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    85916
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      40.3180
_cell_measurement_theta_min      3.1690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.77a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0228
-1 -1 0 0.1172
0 -1 0 0.1120
2 -1 0 0.1001
1 2 0 0.1496
0 1 0 0.1669
2 1 0 0.1309
2 2 1 0.1419
-1 0 0 0.0622
1 0 0 0.0757
0 0 1 0.0142

_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.037
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0003 -0.0000 -1.0007 0.0139 0.0165 -0.0051
-1.0004 -1.0015 -0.0058 0.0508 -0.0558 -0.0877
0.0014 -1.0014 -0.0057 0.0670 -0.0661 -0.0314
2.0050 -1.0011 -0.0055 0.0993 -0.0867 0.0810
0.9989 2.0029 0.0115 -0.1177 0.1218 0.1191
-0.0014 1.0014 0.0057 -0.0670 0.0661 0.0314
2.0022 1.0016 0.0058 -0.0346 0.0454 0.1439
2.0005 2.0030 1.0123 -0.1155 0.0950 0.1804
-1.0018 -0.0001 -0.0001 -0.0162 0.0103 -0.0562
1.0018 0.0001 0.0001 0.0162 -0.0103 0.0562
-0.0003 0.0000 1.0007 -0.0139 -0.0165 0.0051

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            141539
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.971
_diffrn_reflns_theta_min         2.804
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  44.00   1.00   20.00    --   36.51 -99.00  30.00   51
  2  ω     80.00 105.00   1.00   20.00    --   36.51  57.00-180.00   25
  3  ω    -31.00  54.00   1.00   20.00    --   36.51 -57.00 -90.00   85
  4  ω    -15.00  75.00   1.00   20.00    --   36.51 -99.00 -90.00   90
  5  ω     14.00  40.00   1.00   20.00    --   36.51  57.00-120.00   26
  6  ω     50.00  75.00   1.00   20.00    --   36.51 -99.00  30.00   25
  7  ω     20.00 103.00   1.00   20.00    --   36.51  57.00 -90.00   83
  8  ω     39.00 115.00   1.00   20.00    --   36.51 178.00-150.00   76
  9  ω     13.00 103.00   1.00   20.00    --   36.51  57.00  30.00   90
 10  ω     12.00  56.00   1.00   20.00    --   36.51  57.00-180.00   44
 11  ω    -23.00  51.00   1.00   20.00    --   36.51 -57.00 150.00   74
 12  ω     66.00  92.00   1.00   20.00    --   36.51  57.00-120.00   26
 13  ω     14.00  91.00   1.00   20.00    --   36.51  57.00 -30.00   77
 14  ω     45.00 109.00   1.00   20.00    --   36.51 178.00-180.00   64
 15  ω      6.00  61.00   1.00   20.00    --   36.51  19.00 150.00   55
 16  ω     66.00 109.00   1.00   20.00    --   36.51  19.00 150.00   43
 17  ω     22.00  75.00   1.00   20.00    --   36.51 -99.00-180.00   53
 18  ω     21.00 102.00   1.00   20.00    --   36.51  38.00-120.00   81
 19  ω     16.00  49.00   1.00   20.00    --   36.51  38.00-180.00   33
 20  ω     54.00 108.00   1.00   20.00    --   36.51  38.00-180.00   54
 21  ω     45.00 120.00   1.00   20.00    --   36.51-178.00 120.00   75
 22  ω    -41.00 -15.00   1.00   20.00    --  -36.82 -57.00  30.00   26
 23  ω    -95.00 -45.00   1.00   20.00    --  -36.82 -57.00  30.00   50
 24  ω    -42.00 -16.00   1.00   20.00    --  -36.82 -57.00 -60.00   26
 25  ω   -104.00 -68.00   1.00   20.00    --  -36.82 -57.00 -60.00   36
 26  ω   -103.00 -15.00   1.00   20.00    --  -36.82 -57.00   0.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0161707000
_diffrn_orient_matrix_UB_12      -0.0667588000
_diffrn_orient_matrix_UB_13      -0.0139151000
_diffrn_orient_matrix_UB_21      -0.0103159000
_diffrn_orient_matrix_UB_22      0.0660750000
_diffrn_orient_matrix_UB_23      -0.0164924000
_diffrn_orient_matrix_UB_31      0.0561184000
_diffrn_orient_matrix_UB_32      0.0314367000
_diffrn_orient_matrix_UB_33      0.0050946000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11463
_reflns_number_total             12229
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     40.15
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.77a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.162
_refine_diff_density_min         -3.232
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         12229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+11.3520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0938
_refine_special_details          
;
Data were collected to a resolution 0f 0.62 &Aring. 
Good high angle data give good resolution. The better the
resolution, the sharper/higher the peaks. With the data cut off 
at the IUCr limit of 0.83 &Aring 
there are no A or B level alerts.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.56545(2) 0.17701(3) 0.43662(2) 0.01499(4) Uani 1 1 d . . . . .
P1 P 0.57734(7) 0.02211(13) 0.33762(3) 0.01724(14) Uani 1 1 d . . . . .
F1 F 0.35448(17) -0.1463(3) 0.28785(6) 0.0242(4) Uani 1 1 d . . . . .
F2 F 0.15772(17) -0.1815(3) 0.31241(7) 0.0242(4) Uani 1 1 d . . . . .
F3 F 0.13380(16) -0.0803(3) 0.39101(7) 0.0240(4) Uani 1 1 d . . . . .
F4 F 0.30363(17) 0.0742(3) 0.44303(6) 0.0235(4) Uani 1 1 d . . . . .
C1 C 0.4266(2) 0.0492(4) 0.39337(9) 0.0144(5) Uani 1 1 d . . . . .
C2 C 0.4382(2) -0.0081(4) 0.35270(9) 0.0148(5) Uani 1 1 d . . . . .
C3 C 0.3475(3) -0.0869(5) 0.32669(10) 0.0171(5) Uani 1 1 d . . . . .
C4 C 0.2443(3) -0.1094(5) 0.33879(10) 0.0167(5) Uani 1 1 d . . . . .
C5 C 0.2326(2) -0.0561(4) 0.37846(10) 0.0165(5) Uani 1 1 d . . . . .
C6 C 0.3227(2) 0.0221(4) 0.40485(9) 0.0153(5) Uani 1 1 d . . . . .
C7 C 0.5066(3) 0.2497(5) 0.49282(10) 0.0203(6) Uani 1 1 d . . . . .
H7A H 0.568145 0.292365 0.513314 0.030 Uiso 1 1 calc R U . . .
H7B H 0.473337 0.142100 0.503337 0.030 Uiso 1 1 calc R U . . .
H7C H 0.451784 0.347200 0.487025 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7000(3) -0.0198(5) 0.44824(11) 0.0229(6) Uani 1 1 d . . . . .
H8A H 0.752802 0.006602 0.430226 0.034 Uiso 1 1 calc R U . . .
H8B H 0.671104 -0.143904 0.442852 0.034 Uiso 1 1 calc R U . . .
H8C H 0.736527 -0.010483 0.476860 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6147(3) 0.4314(5) 0.41063(12) 0.0261(7) Uani 1 1 d . . . . .
H9A H 0.670477 0.492572 0.430709 0.039 Uiso 1 1 calc R U . . .
H9B H 0.550848 0.511529 0.403571 0.039 Uiso 1 1 calc R U . . .
H9C H 0.644991 0.404223 0.385921 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6095(3) -0.2174(5) 0.32333(12) 0.0229(6) Uani 1 1 d . . . . .
H10A H 0.672169 -0.215738 0.308969 0.034 Uiso 1 1 calc R U . . .
H10B H 0.545774 -0.269802 0.305405 0.034 Uiso 1 1 calc R U . . .
H10C H 0.627513 -0.291932 0.348158 0.034 Uiso 1 1 calc R U . . .
C11 C 0.5427(3) 0.1309(5) 0.28582(11) 0.0257(7) Uani 1 1 d . . . . .
H11A H 0.487608 0.056662 0.268283 0.039 Uiso 1 1 calc R U . . .
H11B H 0.608907 0.138842 0.273533 0.039 Uiso 1 1 calc R U . . .
H11C H 0.513587 0.254012 0.288556 0.039 Uiso 1 1 calc R U . . .
Sn2 Sn 0.06463(2) 0.45426(3) 0.43201(2) 0.01567(4) Uani 1 1 d . . . . .
P2 P -0.08373(7) 0.29402(13) 0.34126(3) 0.01992(16) Uani 1 1 d . . . . .
F5 F 0.04629(18) 0.2608(4) 0.26601(6) 0.0282(5) Uani 1 1 d . . . . .
F6 F 0.26260(19) 0.3340(4) 0.26594(7) 0.0291(5) Uani 1 1 d . . . . .
F7 F 0.39585(16) 0.4626(3) 0.33574(7) 0.0236(4) Uani 1 1 d . . . . .
F8 F 0.31522(16) 0.5097(3) 0.40669(6) 0.0210(4) Uani 1 1 d . . . . .
C12 C 0.1326(2) 0.4101(4) 0.37471(9) 0.0144(5) Uani 1 1 d . . . . .
C13 C 0.0624(2) 0.3440(5) 0.33794(9) 0.0175(5) Uani 1 1 d . . . . .
C14 C 0.1089(3) 0.3215(5) 0.30201(10) 0.0192(5) Uani 1 1 d . . . . .
C15 C 0.2199(3) 0.3594(5) 0.30109(10) 0.0187(6) Uani 1 1 d . . . . .
C16 C 0.2879(2) 0.4239(4) 0.33655(10) 0.0167(5) Uani 1 1 d . . . . .
C17 C 0.2437(2) 0.4479(4) 0.37261(9) 0.0155(5) Uani 1 1 d . . . . .
C18 C 0.1931(3) 0.5715(6) 0.47867(11) 0.0271(7) Uani 1 1 d . . . . .
H18A H 0.255401 0.487178 0.483971 0.041 Uiso 1 1 calc R U . . .
H18B H 0.164186 0.591076 0.503988 0.041 Uiso 1 1 calc R U . . .
H18C H 0.217044 0.688651 0.468914 0.041 Uiso 1 1 calc R U . . .
C19 C 0.0188(3) 0.1913(5) 0.45501(11) 0.0262(7) Uani 1 1 d . . . . .
H19A H -0.040941 0.137471 0.435330 0.039 Uiso 1 1 calc R U . . .
H19B H -0.005350 0.209147 0.481311 0.039 Uiso 1 1 calc R U . . .
H19C H 0.082183 0.108923 0.458743 0.039 Uiso 1 1 calc R U . . .
C20 C -0.0693(3) 0.6521(5) 0.41915(12) 0.0232(6) Uani 1 1 d . . . . .
H20A H -0.064917 0.717018 0.393643 0.035 Uiso 1 1 calc R U . . .
H20B H -0.063397 0.740238 0.441691 0.035 Uiso 1 1 calc R U . . .
H20C H -0.139569 0.587840 0.416348 0.035 Uiso 1 1 calc R U . . .
C21 C -0.1048(3) 0.0610(6) 0.31783(15) 0.0340(9) Uani 1 1 d . . . . .
H21A H -0.089915 0.064675 0.289808 0.051 Uiso 1 1 calc R U . . .
H21B H -0.180741 0.022299 0.317349 0.051 Uiso 1 1 calc R U . . .
H21C H -0.054950 -0.025999 0.334071 0.051 Uiso 1 1 calc R U . . .
C22 C -0.1588(3) 0.4423(7) 0.29942(13) 0.0321(8) Uani 1 1 d . . . . .
H22A H -0.140140 0.570804 0.305497 0.048 Uiso 1 1 calc R U . . .
H22B H -0.237864 0.425011 0.297550 0.048 Uiso 1 1 calc R U . . .
H22C H -0.137497 0.408478 0.273325 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 C1 2.196(3) . ?
Sn1 C7 2.140(3) . ?
Sn1 C8 2.141(3) . ?
Sn1 C9 2.137(3) . ?
P1 C2 1.853(3) . ?
P1 C10 1.837(4) . ?
P1 C11 1.836(3) . ?
F1 C3 1.349(4) . ?
F2 C4 1.338(4) . ?
F3 C5 1.345(3) . ?
F4 C6 1.355(3) . ?
C1 C2 1.415(4) . ?
C1 C6 1.391(4) . ?
C2 C3 1.385(4) . ?
C3 C4 1.388(4) . ?
C4 C5 1.376(4) . ?
C5 C6 1.385(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
Sn2 C12 2.189(3) . ?
Sn2 C18 2.146(3) . ?
Sn2 C19 2.136(4) . ?
Sn2 C20 2.142(3) . ?
P2 C13 1.833(3) . ?
P2 C21 1.833(4) . ?
P2 C22 1.836(4) . ?
F5 C14 1.351(4) . ?
F6 C15 1.347(4) . ?
F7 C16 1.344(3) . ?
F8 C17 1.356(4) . ?
C12 C13 1.422(4) . ?
C12 C17 1.390(4) . ?
C13 C14 1.393(4) . ?
C14 C15 1.381(5) . ?
C15 C16 1.375(5) . ?
C16 C17 1.383(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
C7 Sn1 C1 108.28(12) . . ?
C7 Sn1 C8 111.63(13) . . ?
C8 Sn1 C1 108.37(13) . . ?
C9 Sn1 C1 109.81(13) . . ?
C9 Sn1 C7 106.81(15) . . ?
C9 Sn1 C8 111.88(15) . . ?
C10 P1 C2 101.69(15) . . ?
C11 P1 C2 102.69(16) . . ?
C11 P1 C10 100.88(17) . . ?
C2 C1 Sn1 121.9(2) . . ?
C6 C1 Sn1 121.1(2) . . ?
C6 C1 C2 117.0(3) . . ?
C1 C2 P1 117.3(2) . . ?
C3 C2 P1 123.4(2) . . ?
C3 C2 C1 119.3(3) . . ?
F1 C3 C2 121.7(3) . . ?
F1 C3 C4 115.9(3) . . ?
C2 C3 C4 122.4(3) . . ?
F2 C4 C3 120.7(3) . . ?
F2 C4 C5 120.5(3) . . ?
C5 C4 C3 118.7(3) . . ?
F3 C5 C4 119.6(3) . . ?
F3 C5 C6 121.0(3) . . ?
C4 C5 C6 119.5(3) . . ?
F4 C6 C1 121.1(3) . . ?
F4 C6 C5 115.8(3) . . ?
C5 C6 C1 123.1(3) . . ?
Sn1 C7 H7A 109.5 . . ?
Sn1 C7 H7B 109.5 . . ?
Sn1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Sn1 C8 H8A 109.5 . . ?
Sn1 C8 H8B 109.5 . . ?
Sn1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Sn1 C9 H9A 109.5 . . ?
Sn1 C9 H9B 109.5 . . ?
Sn1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
P1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 Sn2 C12 108.78(12) . . ?
C19 Sn2 C12 109.33(13) . . ?
C19 Sn2 C18 107.41(16) . . ?
C19 Sn2 C20 114.58(14) . . ?
C20 Sn2 C12 108.43(13) . . ?
C20 Sn2 C18 108.18(15) . . ?
C13 P2 C21 102.67(17) . . ?
C13 P2 C22 101.73(17) . . ?
C21 P2 C22 101.7(2) . . ?
C13 C12 Sn2 120.3(2) . . ?
C17 C12 Sn2 121.9(2) . . ?
C17 C12 C13 117.9(3) . . ?
C12 C13 P2 117.3(2) . . ?
C14 C13 P2 124.5(2) . . ?
C14 C13 C12 118.2(3) . . ?
F5 C14 C13 120.9(3) . . ?
F5 C14 C15 116.6(3) . . ?
C15 C14 C13 122.5(3) . . ?
F6 C15 C14 120.9(3) . . ?
F6 C15 C16 119.5(3) . . ?
C16 C15 C14 119.5(3) . . ?
F7 C16 C15 119.8(3) . . ?
F7 C16 C17 121.1(3) . . ?
C15 C16 C17 119.1(3) . . ?
F8 C17 C12 120.8(3) . . ?
F8 C17 C16 116.4(3) . . ?
C16 C17 C12 122.8(3) . . ?
Sn2 C18 H18A 109.5 . . ?
Sn2 C18 H18B 109.5 . . ?
Sn2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Sn2 C19 H19A 109.5 . . ?
Sn2 C19 H19B 109.5 . . ?
Sn2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Sn2 C20 H20A 109.5 . . ?
Sn2 C20 H20B 109.5 . . ?
Sn2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P2 C21 H21A 109.5 . . ?
P2 C21 H21B 109.5 . . ?
P2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P2 C22 H22A 109.5 . . ?
P2 C22 H22B 109.5 . . ?
P2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

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 C1 C2 P1 1.9(3) . . . . ?
Sn1 C1 C2 C3 -179.6(2) . . . . ?
Sn1 C1 C6 F4 0.2(4) . . . . ?
Sn1 C1 C6 C5 179.3(2) . . . . ?
P1 C2 C3 F1 -0.6(4) . . . . ?
P1 C2 C3 C4 179.5(3) . . . . ?
F1 C3 C4 F2 -1.7(5) . . . . ?
F1 C3 C4 C5 178.3(3) . . . . ?
F2 C4 C5 F3 1.4(5) . . . . ?
F2 C4 C5 C6 -178.5(3) . . . . ?
F3 C5 C6 F4 -1.2(4) . . . . ?
F3 C5 C6 C1 179.7(3) . . . . ?
C1 C2 C3 F1 -179.1(3) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C2 C1 C6 F4 -179.4(3) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
C2 C3 C4 F2 178.2(3) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
C3 C4 C5 F3 -178.7(3) . . . . ?
C3 C4 C5 C6 1.4(5) . . . . ?
C4 C5 C6 F4 178.7(3) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C6 C1 C2 P1 -178.5(2) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
C10 P1 C2 C1 123.1(3) . . . . ?
C10 P1 C2 C3 -55.4(3) . . . . ?
C11 P1 C2 C1 -132.8(3) . . . . ?
C11 P1 C2 C3 48.7(3) . . . . ?
Sn2 C12 C13 P2 -1.2(4) . . . . ?
Sn2 C12 C13 C14 178.8(2) . . . . ?
Sn2 C12 C17 F8 1.6(4) . . . . ?
Sn2 C12 C17 C16 -178.9(2) . . . . ?
P2 C13 C14 F5 0.6(5) . . . . ?
P2 C13 C14 C15 -179.4(3) . . . . ?
F5 C14 C15 F6 -0.9(5) . . . . ?
F5 C14 C15 C16 179.2(3) . . . . ?
F6 C15 C16 F7 0.6(5) . . . . ?
F6 C15 C16 C17 -179.4(3) . . . . ?
F7 C16 C17 F8 -0.8(4) . . . . ?
F7 C16 C17 C12 179.8(3) . . . . ?
C12 C13 C14 F5 -179.4(3) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C13 C12 C17 F8 -179.4(3) . . . . ?
C13 C12 C17 C16 0.0(5) . . . . ?
C13 C14 C15 F6 179.2(3) . . . . ?
C13 C14 C15 C16 -0.8(5) . . . . ?
C14 C15 C16 F7 -179.4(3) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C15 C16 C17 F8 179.2(3) . . . . ?
C15 C16 C17 C12 -0.2(5) . . . . ?
C17 C12 C13 P2 179.8(2) . . . . ?
C17 C12 C13 C14 -0.2(5) . . . . ?
C21 P2 C13 C12 -131.2(3) . . . . ?
C21 P2 C13 C14 48.8(4) . . . . ?
C22 P2 C13 C12 123.7(3) . . . . ?
C22 P2 C13 C14 -56.3(4) . . . . ?

_olex2_date_sample_data_collection 2020-04-25
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.293
_oxdiff_exptl_absorpt_empirical_full_min 0.763
