# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_K1229
_database_code_depnum_ccdc_archive 'CCDC 2266467'
loop_
_audit_author_name
_audit_author_address
'Jeffrey Ovens'
;University of Ottawa
Canada
;
_audit_update_record             
;
2023-05-30 deposited with the CCDC.	2023-06-27 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C36 H30 Cl P Sn'
_chemical_formula_moiety         'C18 H15 Cl Sn, C18 H15 P'
_chemical_formula_weight         647.71
#=============================================================
# 6. CRYSTAL DATA

_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                   10.949(3)
_cell_length_b                   11.464(3)
_cell_length_c                   12.442(3)
_cell_angle_alpha                90.554(7)
_cell_angle_beta                 99.184(6)
_cell_angle_gamma                97.708(7)
_cell_volume                     1527.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    886
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      22.77

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.039
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_max          0.102

_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             656
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   SADABS

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_ambient_temperature      200(2)
_diffrn_reflns_number            7825
_diffrn_reflns_av_unetI/netI     0.1211
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.659
_diffrn_reflns_theta_max         20.801
_diffrn_reflns_theta_full        20.801
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.968


#==========================================================================
# 8. REFINEMENT DATA

_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_number_total             3087
_reflns_number_gt                1932
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_special_details          none

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         3087
_refine_ls_number_parameters     353
_refine_ls_number_restraints     278
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_ref         0.1610
_refine_ls_wR_factor_gt          0.1362
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+16.6409P] where P=(Fo²+2Fc²)/3'

#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_shelx_SHELXL_version_number     2018/3

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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 0.69244(11) 0.50212(11) 0.82156(9) 0.0571(5) Uani 1 1 d . . . . .
Cl1 Cl 0.6258(4) 0.3386(4) 0.9266(3) 0.0678(13) Uani 1 1 d . . . . .
P1 P 0.7829(4) 0.7707(3) 0.6990(3) 0.0472(11) Uani 1 1 d . . . . .
C1 C 0.7958(12) 0.4167(12) 0.7220(10) 0.044(3) Uani 1 1 d . . . . .
C2 C 0.7561(13) 0.2992(13) 0.6935(11) 0.055(4) Uani 1 1 d . . . . .
H2 H 0.683066 0.261000 0.717305 0.066 Uiso 1 1 calc R U . . .
C3 C 0.8203(13) 0.2357(13) 0.6310(12) 0.057(4) Uani 1 1 d . . . . .
H3 H 0.793862 0.154097 0.615226 0.068 Uiso 1 1 calc R U . . .
C4 C 0.9216(14) 0.2916(15) 0.5927(13) 0.068(4) Uani 1 1 d . . . . .
H4 H 0.961546 0.250376 0.544895 0.082 Uiso 1 1 calc R U . . .
C5 C 0.9661(14) 0.4055(14) 0.6221(12) 0.064(4) Uani 1 1 d . . . . .
H5 H 1.041231 0.442105 0.600761 0.077 Uiso 1 1 calc R U . . .
C6 C 0.9001(13) 0.4677(15) 0.6839(12) 0.065(4) Uani 1 1 d . . . . .
H6 H 0.928399 0.548870 0.700253 0.078 Uiso 1 1 calc R U . . .
C7 C 0.5174(12) 0.5398(11) 0.7467(10) 0.039(3) Uani 1 1 d . . . . .
C8 C 0.4232(13) 0.5470(12) 0.8102(11) 0.051(4) Uani 1 1 d . . . . .
H8 H 0.437090 0.527647 0.884864 0.061 Uiso 1 1 calc R U . . .
C9 C 0.3088(14) 0.5824(14) 0.7645(12) 0.066(4) Uani 1 1 d . . . . .
H9 H 0.245049 0.586580 0.807449 0.079 Uiso 1 1 calc R U . . .
C10 C 0.2904(15) 0.6110(15) 0.6561(13) 0.071(5) Uani 1 1 d . . . . .
H10 H 0.213414 0.635633 0.624906 0.086 Uiso 1 1 calc R U . . .
C11 C 0.3800(14) 0.6046(12) 0.5929(13) 0.055(4) Uani 1 1 d . . . . .
H11 H 0.364676 0.624425 0.518467 0.066 Uiso 1 1 calc R U . . .
C12 C 0.4936(13) 0.5696(11) 0.6362(10) 0.045(3) Uani 1 1 d . . . . .
H12 H 0.555611 0.565570 0.591314 0.054 Uiso 1 1 calc R U . . .
C13 C 0.7841(13) 0.6174(13) 0.9512(10) 0.049(4) Uani 1 1 d . . . . .
C14 C 0.7186(14) 0.6923(13) 0.9995(11) 0.054(4) Uani 1 1 d . . . . .
H14 H 0.632065 0.691644 0.973438 0.065 Uiso 1 1 calc R U . . .
C15 C 0.7768(17) 0.7687(15) 1.0859(13) 0.080(5) Uani 1 1 d . . . . .
H15 H 0.730552 0.819674 1.118421 0.096 Uiso 1 1 calc R U . . .
C16 C 0.9001(18) 0.7696(16) 1.1228(14) 0.084(5) Uani 1 1 d . . . . .
H16 H 0.939282 0.820209 1.182886 0.101 Uiso 1 1 calc R U . . .
C17 C 0.9689(19) 0.7000(17) 1.0761(15) 0.099(6) Uani 1 1 d . . . . .
H17 H 1.055492 0.702506 1.102834 0.119 Uiso 1 1 calc R U . . .
C18 C 0.9120(14) 0.6250(14) 0.9888(12) 0.064(4) Uani 1 1 d . . . . .
H18 H 0.960878 0.578356 0.954204 0.077 Uiso 1 1 calc R U . . .
C19 C 0.9461(13) 0.8399(12) 0.7051(12) 0.050(4) Uani 1 1 d . . . . .
C20 C 1.0357(14) 0.7993(13) 0.7797(13) 0.069(5) Uani 1 1 d . . . . .
H20 H 1.012067 0.736742 0.824880 0.082 Uiso 1 1 calc R U . . .
C21 C 1.1582(15) 0.8470(14) 0.7903(14) 0.075(5) Uani 1 1 d . . . . .
H21 H 1.218930 0.817921 0.842571 0.090 Uiso 1 1 calc R U . . .
C22 C 1.1932(15) 0.9361(14) 0.7260(13) 0.074(5) Uani 1 1 d . . . . .
H22 H 1.278652 0.968278 0.731778 0.089 Uiso 1 1 calc R U . . .
C23 C 1.1043(14) 0.9796(15) 0.6523(13) 0.072(5) Uani 1 1 d . . . . .
H23 H 1.127721 1.044852 0.609881 0.086 Uiso 1 1 calc R U . . .
C24 C 0.9803(14) 0.9283(13) 0.6398(12) 0.061(4) Uani 1 1 d . . . . .
H24 H 0.919737 0.955037 0.585780 0.073 Uiso 1 1 calc R U . . .
C25 C 0.7146(12) 0.7900(12) 0.5586(11) 0.045(3) Uani 1 1 d . . . . .
C26 C 0.7386(13) 0.7152(12) 0.4809(11) 0.049(4) Uani 1 1 d . . . . .
H26 H 0.792906 0.658450 0.502002 0.059 Uiso 1 1 calc R U . . .
C27 C 0.6866(13) 0.7196(14) 0.3730(12) 0.058(4) Uani 1 1 d . . . . .
H27 H 0.705318 0.666714 0.320675 0.069 Uiso 1 1 calc R U . . .
C28 C 0.6071(13) 0.8011(14) 0.3410(12) 0.059(4) Uani 1 1 d . . . . .
H28 H 0.568165 0.802455 0.267154 0.071 Uiso 1 1 calc R U . . .
C29 C 0.5846(14) 0.8803(15) 0.4164(12) 0.068(5) Uani 1 1 d . . . . .
H29 H 0.532269 0.938510 0.394951 0.082 Uiso 1 1 calc R U . . .
C30 C 0.6388(13) 0.8742(13) 0.5241(11) 0.055(4) Uani 1 1 d . . . . .
H30 H 0.623606 0.929625 0.576005 0.066 Uiso 1 1 calc R U . . .
C31 C 0.7196(13) 0.8750(11) 0.7760(10) 0.043(3) Uani 1 1 d . . . . .
C32 C 0.5936(13) 0.8584(13) 0.7830(10) 0.051(4) Uani 1 1 d . . . . .
H32 H 0.540876 0.795141 0.742301 0.061 Uiso 1 1 calc R U . . .
C33 C 0.5417(15) 0.9319(14) 0.8483(12) 0.061(4) Uani 1 1 d . . . . .
H33 H 0.455427 0.916609 0.853674 0.073 Uiso 1 1 calc R U . . .
C34 C 0.6145(16) 1.0247(16) 0.9038(14) 0.085(5) Uani 1 1 d . . . . .
H34 H 0.578669 1.076397 0.946028 0.102 Uiso 1 1 calc R U . . .
C35 C 0.7380(16) 1.0442(15) 0.8995(14) 0.086(6) Uani 1 1 d . . . . .
H35 H 0.788514 1.108773 0.940017 0.103 Uiso 1 1 calc R U . . .
C36 C 0.7923(15) 0.9714(13) 0.8367(12) 0.070(5) Uani 1 1 d . . . . .
H36 H 0.879386 0.986757 0.834840 0.084 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 C7 2.094(13) . ?
Sn1 C13 2.108(14) . ?
Sn1 C1 2.121(13) . ?
Sn1 Cl1 2.395(4) . ?
P1 C31 1.800(13) . ?
P1 C25 1.816(13) . ?
P1 C19 1.844(14) . ?
C1 C6 1.367(18) . ?
C1 C2 1.383(18) . ?
C2 C3 1.390(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.360(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(19) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.406(17) . ?
C7 C12 1.413(16) . ?
C8 C9 1.404(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.360(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(18) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.381(18) . ?
C13 C18 1.394(18) . ?
C14 C15 1.394(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.35(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.35(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.39(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.356(18) . ?
C19 C20 1.372(18) . ?
C20 C21 1.364(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.356(19) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(19) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.366(17) . ?
C25 C30 1.383(18) . ?
C26 C27 1.377(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.372(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(18) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.384(17) . ?
C31 C36 1.407(18) . ?
C32 C33 1.399(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.35(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.35(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Sn1 C13 115.9(5) . . ?
C7 Sn1 C1 116.3(5) . . ?
C13 Sn1 C1 120.8(5) . . ?
C7 Sn1 Cl1 99.1(4) . . ?
C13 Sn1 Cl1 98.3(4) . . ?
C1 Sn1 Cl1 99.2(4) . . ?
C31 P1 C25 104.3(6) . . ?
C31 P1 C19 102.2(7) . . ?
C25 P1 C19 102.9(6) . . ?
C6 C1 C2 116.7(14) . . ?
C6 C1 Sn1 125.5(11) . . ?
C2 C1 Sn1 117.9(11) . . ?
C1 C2 C3 121.6(15) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 119.2(15) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 120.8(16) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.9(16) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 122.6(16) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C8 C7 C12 118.1(13) . . ?
C8 C7 Sn1 119.3(10) . . ?
C12 C7 Sn1 122.3(10) . . ?
C9 C8 C7 120.7(13) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 118.9(15) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C11 C10 C9 121.5(16) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 120.6(15) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.2(14) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C14 C13 C18 117.4(14) . . ?
C14 C13 Sn1 120.2(11) . . ?
C18 C13 Sn1 122.3(11) . . ?
C13 C14 C15 121.3(16) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 119.3(19) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 121.6(19) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 119.6(19) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C13 120.8(17) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C24 C19 C20 119.2(14) . . ?
C24 C19 P1 123.0(12) . . ?
C20 C19 P1 117.7(11) . . ?
C21 C20 C19 121.3(15) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 119.9(16) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 119.7(16) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.0(16) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 119.8(15) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C30 117.3(13) . . ?
C26 C25 P1 117.7(11) . . ?
C30 C25 P1 125.0(11) . . ?
C25 C26 C27 121.9(14) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C28 119.8(15) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 119.6(15) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 119.3(16) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C25 122.0(14) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
C32 C31 C36 116.3(13) . . ?
C32 C31 P1 119.7(11) . . ?
C36 C31 P1 123.9(12) . . ?
C31 C32 C33 121.9(14) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 119.8(16) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120.2(18) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 121.1(17) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 120.6(15) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?

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
C6 C1 C2 C3 1(2) . . . . ?
Sn1 C1 C2 C3 -178.2(11) . . . . ?
C1 C2 C3 C4 -3(2) . . . . ?
C2 C3 C4 C5 5(2) . . . . ?
C3 C4 C5 C6 -6(2) . . . . ?
C2 C1 C6 C5 -2(2) . . . . ?
Sn1 C1 C6 C5 177.6(11) . . . . ?
C4 C5 C6 C1 4(2) . . . . ?
C12 C7 C8 C9 0(2) . . . . ?
Sn1 C7 C8 C9 174.2(11) . . . . ?
C7 C8 C9 C10 0(2) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C7 0(2) . . . . ?
C8 C7 C12 C11 0.0(18) . . . . ?
Sn1 C7 C12 C11 -173.9(9) . . . . ?
C18 C13 C14 C15 -3(2) . . . . ?
Sn1 C13 C14 C15 179.6(11) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C15 C16 C17 2(3) . . . . ?
C15 C16 C17 C18 -1(3) . . . . ?
C16 C17 C18 C13 -2(3) . . . . ?
C14 C13 C18 C17 4(2) . . . . ?
Sn1 C13 C18 C17 -178.5(12) . . . . ?
C31 P1 C19 C24 -80.1(14) . . . . ?
C25 P1 C19 C24 27.9(15) . . . . ?
C31 P1 C19 C20 99.7(13) . . . . ?
C25 P1 C19 C20 -152.3(12) . . . . ?
C24 C19 C20 C21 1(2) . . . . ?
P1 C19 C20 C21 -179.1(13) . . . . ?
C19 C20 C21 C22 0(3) . . . . ?
C20 C21 C22 C23 2(3) . . . . ?
C21 C22 C23 C24 -3(3) . . . . ?
C20 C19 C24 C23 -3(2) . . . . ?
P1 C19 C24 C23 177.2(12) . . . . ?
C22 C23 C24 C19 4(3) . . . . ?
C31 P1 C25 C26 -175.2(11) . . . . ?
C19 P1 C25 C26 78.4(12) . . . . ?
C31 P1 C25 C30 4.2(15) . . . . ?
C19 P1 C25 C30 -102.2(13) . . . . ?
C30 C25 C26 C27 -2(2) . . . . ?
P1 C25 C26 C27 177.1(11) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C26 C27 C28 C29 3(2) . . . . ?
C27 C28 C29 C30 -2(2) . . . . ?
C28 C29 C30 C25 -1(2) . . . . ?
C26 C25 C30 C29 3(2) . . . . ?
P1 C25 C30 C29 -176.6(11) . . . . ?
C25 P1 C31 C32 68.0(12) . . . . ?
C19 P1 C31 C32 174.9(11) . . . . ?
C25 P1 C31 C36 -116.1(13) . . . . ?
C19 P1 C31 C36 -9.2(14) . . . . ?
C36 C31 C32 C33 -1(2) . . . . ?
P1 C31 C32 C33 175.1(10) . . . . ?
C31 C32 C33 C34 2(2) . . . . ?
C32 C33 C34 C35 -2(3) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C34 C35 C36 C31 0(3) . . . . ?
C32 C31 C36 C35 0(2) . . . . ?
P1 C31 C36 C35 -176.1(13) . . . . ?

_refine_diff_density_max         1.106
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.127



# start Validation Reply Form
_vrf_THETM01_K1229               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals were very weakly diffracting. The best of he crystals
sampled only diffracted to a sine(theta_max)/wl value of approx. 0.5.
;
_vrf_PLAT342_K1229               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02069 Ang.  
RESPONSE: Crystals were weakly diffracting, yielding low C-C bond precision.
This does not undermine the validity of the connectivity, packing arrangement,
and any conclusions made about the bond distances between heavier atoms.
;
# end Validation Reply Form
